# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4sw_auto
_database_code_depnum_ccdc_archive 'CCDC 2254981'
loop_
_audit_author_name
_audit_author_address
'Wen Song'
;Sichuan Normal University
China
;
_audit_update_record             
;
2023-04-09 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_audit_creation_date             2023-04-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H I K2 O7 Se'
_chemical_formula_sum            'H I K2 O7 Se'
_chemical_formula_weight         397.07
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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'

_cell_length_a                   7.5834(2)
_cell_length_b                   14.2465(4)
_cell_length_c                   14.0939(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.354(2)
_cell_angle_gamma                90
_cell_volume                     1518.27(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13233
_cell_measurement_temperature    296.01(10)
_cell_measurement_theta_max      31.0200
_cell_measurement_theta_min      2.0810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18328
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.789
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      296.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  67.00   0.50    0.06    --    4.52  37.00   0.00  144
  2  ω    -62.00  16.00   0.50    0.06    --    4.52 -37.00 150.00  156
  3  ω    -61.00  15.00   0.50    0.06    --    4.52 -37.00  30.00  152
  4  ω    -17.00  37.00   0.50    0.06    --    4.52 -99.00-120.00  108
  5  ω    -13.00  28.00   0.50    0.06    --   -5.62 -99.00  30.00   82
  6  ω    -21.00   4.00   0.50    0.06    --   -5.62 -99.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0894866000
_diffrn_orient_matrix_UB_12      -0.0002180000
_diffrn_orient_matrix_UB_13      0.0188371000
_diffrn_orient_matrix_UB_21      0.0126130000
_diffrn_orient_matrix_UB_22      0.0448871000
_diffrn_orient_matrix_UB_23      -0.0201421000
_diffrn_orient_matrix_UB_31      -0.0253523000
_diffrn_orient_matrix_UB_32      0.0215101000
_diffrn_orient_matrix_UB_33      0.0422519000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3536
_reflns_number_total             4003
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       0.00422(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         4003
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0256P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All O(H) groups
2. Restrained distances
 O2-H2
 0.95 with sigma of 0.02
 O3-H3
 0.95 with sigma of 0.02
3.a Riding coordinates:
 O12(O13), O12(O14,H2)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.25024(3) 0.70312(2) 0.75267(2) 0.01150(7) Uani 1 1 d . . . . .
I2 I 0.62148(3) 0.57045(2) 0.86741(2) 0.01268(7) Uani 1 1 d . . . . .
Se1 Se 1.01461(4) 0.72353(2) 0.95482(2) 0.01225(8) Uani 1 1 d . . . . .
Se2 Se 0.85559(4) 0.53484(2) 0.65536(2) 0.01292(8) Uani 1 1 d . . . . .
K1 K 0.53622(10) 0.83012(5) 0.97450(5) 0.02085(17) Uani 1 1 d . . . . .
K2 K 0.72727(11) 0.31278(5) 0.78629(6) 0.02035(16) Uani 1 1 d . . . . .
K3 K 1.12704(11) 0.44587(5) 0.88579(6) 0.02183(17) Uani 1 1 d . . . . .
K4 K 0.13550(11) 0.95393(6) 0.86571(6) 0.02306(18) Uani 1 1 d . . . . .
O1 O 0.4746(3) 0.73477(16) 0.78894(17) 0.0176(5) Uani 1 1 d . . . . .
O2 O 0.2994(3) 0.65220(16) 0.63245(16) 0.0194(5) Uani 1 1 d D . . . .
O3 O 0.5694(3) 0.62777(17) 0.98587(17) 0.0211(5) Uani 1 1 d D . . . .
O4 O 0.6962(3) 0.46139(16) 0.91998(17) 0.0218(5) Uani 1 1 d . . . . .
O5 O 0.1596(3) 0.81307(16) 0.71331(17) 0.0207(5) Uani 1 1 d . . . . .
O6 O 0.9103(3) 0.64351(17) 0.6772(2) 0.0267(6) Uani 1 1 d . . . . .
O7 O 1.2075(3) 0.75495(18) 0.91808(17) 0.0212(5) Uani 1 1 d . . . . .
O8 O 0.9725(3) 0.61495(17) 0.92497(19) 0.0244(6) Uani 1 1 d . . . . .
O9 O 0.8628(4) 0.79302(18) 0.90683(18) 0.0266(6) Uani 1 1 d . . . . .
O10 O 0.6854(3) 0.50595(18) 0.71768(18) 0.0257(6) Uani 1 1 d . . . . .
O11 O 0.7957(4) 0.5200(2) 0.54346(18) 0.0311(6) Uani 1 1 d . . . . .
O12 O 1.01638(19) 0.46406(10) 0.68929(10) 0.0303(6) Uani 1 1 d . . . . .
O13 O 0.39985(19) 0.53946(10) 0.82761(10) 0.0187(5) Uani 1 1 d R . . . .
O14 O 1.02468(19) 0.73111(10) 1.07069(10) 0.0208(5) Uani 1 1 d R . . . .
H2 H 0.3849 0.6928 0.6110 0.025 Uiso 1 1 d DR U . . .
H3 H 0.481(5) 0.598(3) 1.017(3) 0.051(15) Uiso 1 1 d D . . . .


_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
I1 K1 4.0893(8) . ?
I1 K2 3.9437(8) 2_556 ?
I1 K4 4.0341(8) . ?
I1 K4 4.0443(8) 2_546 ?
I1 O1 1.797(2) . ?
I1 O2 1.906(2) . ?
I1 O5 1.782(2) . ?
I2 K1 4.0658(8) . ?
I2 K2 3.9452(8) . ?
I2 K3 3.8450(9) 3_767 ?
I2 K4 4.0466(8) 2_546 ?
I2 O3 1.926(2) . ?
I2 O4 1.794(2) . ?
I2 O10 2.385(2) . ?
I2 O13 1.7864(15) . ?
Se1 K3 3.5201(8) 3_767 ?
Se1 K4 3.6561(9) 1_655 ?
Se1 O7 1.650(2) . ?
Se1 O8 1.628(2) . ?
Se1 O9 1.626(2) . ?
Se1 O14 1.6326(15) . ?
Se2 K1 3.5716(8) 2_646 ?
Se2 K1 3.5503(8) 4_675 ?
Se2 K2 3.8252(8) . ?
Se2 K3 3.9213(9) . ?
Se2 K4 3.8881(9) 2_546 ?
Se2 O6 1.626(2) . ?
Se2 O10 1.667(2) . ?
Se2 O11 1.621(3) . ?
Se2 O12 1.6259(15) . ?
K1 Se2 3.5503(8) 4_576 ?
K1 Se2 3.5716(8) 2_656 ?
K1 K4 3.7402(11) . ?
K1 O1 2.953(2) . ?
K1 O2 2.886(3) 4_676 ?
K1 O3 2.897(3) . ?
K1 O6 3.103(3) 4_576 ?
K1 O7 2.773(3) 1_455 ?
K1 O9 2.771(3) . ?
K1 O11 3.009(3) 2_656 ?
K1 O11 3.016(3) 4_576 ?
K1 O12 2.9982(17) 2_656 ?
K2 I1 3.9437(8) 2_546 ?
K2 K3 3.7559(11) . ?
K2 K4 3.9123(12) 2_546 ?
K2 O1 2.799(2) 2_646 ?
K2 O4 2.856(3) . ?
K2 O5 2.935(3) 2_546 ?
K2 O6 2.693(3) 2_646 ?
K2 O9 2.770(3) 2_646 ?
K2 O10 2.926(3) . ?
K2 O14 2.7234(17) 3_767 ?
K3 I2 3.8449(9) 3_767 ?
K3 Se1 3.5201(8) 3_767 ?
K3 O3 3.006(3) 3_767 ?
K3 O4 3.237(3) 3_767 ?
K3 O4 3.346(3) . ?
K3 O5 2.914(2) 2_646 ?
K3 O8 2.753(3) . ?
K3 O8 2.956(3) 3_767 ?
K3 O12 2.8440(17) . ?
K3 O13 2.6434(16) 1_655 ?
K3 O14 2.8573(16) 3_767 ?
K4 Se1 3.6561(9) 1_455 ?
K4 Se2 3.8882(9) 2_556 ?
K4 K2 3.9123(12) 2_556 ?
K4 O2 2.867(2) 2_556 ?
K4 O5 2.955(3) . ?
K4 O7 2.970(3) 1_455 ?
K4 O9 3.170(3) 1_455 ?
K4 O10 2.724(3) 2_556 ?
K4 O11 2.725(3) 4_576 ?
K4 O12 2.8110(16) 2_656 ?
K4 O13 2.9781(16) 2_556 ?
O1 K2 2.799(2) 2_656 ?
O2 K1 2.886(3) 4_575 ?
O2 K4 2.867(2) 2_546 ?
O2 H2 0.9353 . ?
O3 K3 3.006(3) 3_767 ?
O3 H3 0.930(19) . ?
O4 K3 3.237(3) 3_767 ?
O5 K2 2.934(3) 2_556 ?
O5 K3 2.914(2) 2_656 ?
O6 K1 3.103(3) 4_675 ?
O6 K2 2.693(3) 2_656 ?
O7 K1 2.773(2) 1_655 ?
O7 K4 2.970(3) 1_655 ?
O8 K3 2.956(3) 3_767 ?
O9 K2 2.770(3) 2_656 ?
O9 K4 3.170(3) 1_655 ?
O10 K4 2.724(3) 2_546 ?
O11 K1 3.009(3) 2_646 ?
O11 K1 3.016(3) 4_675 ?
O11 K4 2.725(3) 4_675 ?
O12 K1 2.9982(17) 2_646 ?
O12 K4 2.8110(16) 2_646 ?
O13 K3 2.6434(16) 1_455 ?
O13 K4 2.9781(16) 2_546 ?
O14 K2 2.7234(17) 3_767 ?
O14 K3 2.8574(16) 3_767 ?

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
K2 I1 K1 111.052(16) 2_556 . ?
K2 I1 K4 120.899(17) 2_556 2_546 ?
K2 I1 K4 58.720(17) 2_556 . ?
K4 I1 K1 54.824(16) . . ?
K4 I1 K1 125.873(16) 2_546 . ?
K4 I1 K4 178.894(11) . 2_546 ?
O1 I1 K1 40.14(7) . . ?
O1 I1 K2 141.25(8) . 2_556 ?
O1 I1 K4 96.30(7) . 2_546 ?
O1 I1 K4 83.88(7) . . ?
O1 I1 O2 95.95(10) . . ?
O2 I1 K1 136.05(8) . . ?
O2 I1 K2 105.45(8) . 2_556 ?
O2 I1 K4 40.24(7) . 2_546 ?
O2 I1 K4 138.67(7) . . ?
O5 I1 K1 91.07(8) . . ?
O5 I1 K2 43.96(8) . 2_556 ?
O5 I1 K4 41.82(8) . . ?
O5 I1 K4 137.12(8) . 2_546 ?
O5 I1 O1 101.68(11) . . ?
O5 I1 O2 98.89(11) . . ?
K2 I2 K1 174.724(17) . . ?
K2 I2 K4 58.604(17) . 2_546 ?
K3 I2 K1 78.527(17) 3_767 . ?
K3 I2 K2 96.206(17) 3_767 . ?
K3 I2 K4 152.244(18) 3_767 2_546 ?
K4 I2 K1 126.463(17) 2_546 . ?
O3 I2 K1 40.85(7) . . ?
O3 I2 K2 134.85(8) . . ?
O3 I2 K3 50.33(8) . 3_767 ?
O3 I2 K4 139.46(8) . 2_546 ?
O3 I2 O10 177.55(10) . . ?
O4 I2 K1 133.52(8) . . ?
O4 I2 K2 41.35(8) . . ?
O4 I2 K3 56.96(8) . 3_767 ?
O4 I2 K4 95.60(8) . 2_546 ?
O4 I2 O3 95.06(11) . . ?
O4 I2 O10 87.29(10) . . ?
O10 I2 K1 136.70(6) . . ?
O10 I2 K2 47.60(6) . . ?
O10 I2 K3 131.07(7) . 3_767 ?
O10 I2 K4 40.65(6) . 2_546 ?
O13 I2 K1 99.74(5) . . ?
O13 I2 K2 83.47(5) . . ?
O13 I2 K3 131.25(5) . 3_767 ?
O13 I2 K4 42.28(5) . 2_546 ?
O13 I2 O3 97.30(9) . . ?
O13 I2 O4 100.12(9) . . ?
O13 I2 O10 82.91(8) . . ?
K3 Se1 K4 158.65(2) 3_767 1_655 ?
O7 Se1 K3 134.99(9) . 3_767 ?
O7 Se1 K4 52.94(9) . 1_655 ?
O8 Se1 K3 56.65(9) . 3_767 ?
O8 Se1 K4 144.44(9) . 1_655 ?
O8 Se1 O7 109.74(12) . . ?
O8 Se1 O14 108.34(11) . . ?
O9 Se1 K3 116.24(10) . 3_767 ?
O9 Se1 K4 59.91(10) . 1_655 ?
O9 Se1 O7 108.71(13) . . ?
O9 Se1 O8 110.61(14) . . ?
O9 Se1 O14 110.71(10) . . ?
O14 Se1 K3 53.16(5) . 3_767 ?
O14 Se1 K4 106.88(5) . 1_655 ?
O14 Se1 O7 108.71(10) . . ?
K1 Se2 K1 87.615(19) 4_675 2_646 ?
K1 Se2 K2 69.430(17) 2_646 . ?
K1 Se2 K2 157.016(19) 4_675 . ?
K1 Se2 K3 91.943(19) 2_646 . ?
K1 Se2 K3 124.254(19) 4_675 . ?
K1 Se2 K4 121.690(19) 4_675 2_546 ?
K1 Se2 K4 88.555(19) 2_646 2_546 ?
K2 Se2 K3 57.990(17) . . ?
K2 Se2 K4 60.950(18) . 2_546 ?
K4 Se2 K3 114.016(18) 2_546 . ?
O6 Se2 K1 60.87(10) . 4_675 ?
O6 Se2 K1 144.02(9) . 2_646 ?
O6 Se2 K2 140.05(10) . . ?
O6 Se2 K3 92.33(10) . . ?
O6 Se2 K4 121.72(9) . 2_546 ?
O6 Se2 O10 109.38(12) . . ?
O10 Se2 K1 150.28(10) . 4_675 ?
O10 Se2 K1 106.60(9) . 2_646 ?
O10 Se2 K2 46.06(9) . . ?
O10 Se2 K3 82.10(10) . . ?
O10 Se2 K4 36.07(9) . 2_546 ?
O11 Se2 K1 56.88(10) . 2_646 ?
O11 Se2 K1 57.79(10) . 4_675 ?
O11 Se2 K2 107.39(10) . . ?
O11 Se2 K3 148.66(10) . . ?
O11 Se2 K4 72.02(10) . 2_546 ?
O11 Se2 O6 110.88(14) . . ?
O11 Se2 O10 108.04(14) . . ?
O11 Se2 O12 110.71(12) . . ?
O12 Se2 K1 56.50(5) . 2_646 ?
O12 Se2 K1 103.04(5) . 4_675 ?
O12 Se2 K2 63.76(5) . . ?
O12 Se2 K3 38.84(5) . . ?
O12 Se2 K4 122.09(6) . 2_546 ?
O12 Se2 O6 111.10(11) . . ?
O12 Se2 O10 106.57(11) . . ?
Se2 K1 Se2 92.383(19) 4_576 2_656 ?
Se2 K1 K4 67.415(19) 2_656 . ?
Se2 K1 K4 72.12(2) 4_576 . ?
O1 K1 Se2 147.30(5) . 4_576 ?
O1 K1 Se2 87.07(5) . 2_656 ?
O1 K1 K4 77.58(5) . . ?
O1 K1 O6 146.31(7) . 4_576 ?
O1 K1 O11 123.52(7) . 4_576 ?
O1 K1 O11 112.25(7) . 2_656 ?
O1 K1 O12 66.92(6) . 2_656 ?
O2 K1 Se2 71.39(5) 4_676 4_576 ?
O2 K1 Se2 98.73(5) 4_676 2_656 ?
O2 K1 K4 140.16(5) 4_676 . ?
O2 K1 O1 141.00(7) 4_676 . ?
O2 K1 O3 89.54(7) 4_676 . ?
O2 K1 O6 61.47(7) 4_676 4_576 ?
O2 K1 O11 73.38(7) 4_676 2_656 ?
O2 K1 O11 95.13(7) 4_676 4_576 ?
O2 K1 O12 125.61(6) 4_676 2_656 ?
O3 K1 Se2 144.93(5) . 2_656 ?
O3 K1 Se2 122.42(5) . 4_576 ?
O3 K1 K4 123.81(6) . . ?
O3 K1 O1 66.32(7) . . ?
O3 K1 O6 95.80(7) . 4_576 ?
O3 K1 O11 137.61(8) . 4_576 ?
O3 K1 O11 149.73(8) . 2_656 ?
O3 K1 O12 132.98(6) . 2_656 ?
O6 K1 Se2 118.14(5) 4_576 2_656 ?
O6 K1 Se2 27.24(4) 4_576 4_576 ?
O6 K1 K4 91.32(5) 4_576 . ?
O7 K1 Se2 91.59(5) 1_455 4_576 ?
O7 K1 Se2 113.88(6) 1_455 2_656 ?
O7 K1 K4 51.68(6) 1_455 . ?
O7 K1 O1 59.34(7) 1_455 . ?
O7 K1 O2 143.98(7) 1_455 4_676 ?
O7 K1 O3 72.79(8) 1_455 . ?
O7 K1 O6 88.74(7) 1_455 4_576 ?
O7 K1 O11 79.25(8) 1_455 4_576 ?
O7 K1 O11 134.44(8) 1_455 2_656 ?
O7 K1 O12 87.76(6) 1_455 2_656 ?
O9 K1 Se2 138.94(6) . 4_576 ?
O9 K1 Se2 74.54(6) . 2_656 ?
O9 K1 K4 131.94(6) . . ?
O9 K1 O1 72.12(7) . . ?
O9 K1 O2 72.45(7) . 4_676 ?
O9 K1 O3 75.70(7) . . ?
O9 K1 O6 133.27(8) . 4_576 ?
O9 K1 O7 129.41(8) . 1_455 ?
O9 K1 O11 145.47(8) . 4_576 ?
O9 K1 O11 75.37(8) . 2_656 ?
O9 K1 O12 85.79(6) . 2_656 ?
O11 K1 Se2 26.82(5) 2_656 2_656 ?
O11 K1 Se2 27.06(5) 4_576 4_576 ?
O11 K1 Se2 75.83(6) 4_576 2_656 ?
O11 K1 Se2 76.24(5) 2_656 4_576 ?
O11 K1 K4 46.05(5) 4_576 . ?
O11 K1 K4 82.97(6) 2_656 . ?
O11 K1 O6 97.50(7) 2_656 4_576 ?
O11 K1 O6 51.81(7) 4_576 4_576 ?
O11 K1 O11 70.19(9) 2_656 4_576 ?
O12 K1 Se2 99.90(3) 2_656 4_576 ?
O12 K1 Se2 26.89(3) 2_656 2_656 ?
O12 K1 K4 47.76(3) 2_656 . ?
O12 K1 O6 126.83(6) 2_656 4_576 ?
O12 K1 O11 75.48(6) 2_656 4_576 ?
O12 K1 O11 52.81(6) 2_656 2_656 ?
I1 K2 I2 101.783(18) 2_546 . ?
Se2 K2 I1 121.67(2) . 2_546 ?
Se2 K2 I2 55.604(12) . . ?
Se2 K2 K4 60.319(17) . 2_546 ?
K3 K2 I1 163.45(2) . 2_546 ?
K3 K2 I2 66.311(18) . . ?
K3 K2 Se2 62.286(18) . . ?
K3 K2 K4 117.33(3) . 2_546 ?
K4 K2 I1 61.795(17) 2_546 2_546 ?
K4 K2 I2 61.993(17) 2_546 . ?
O1 K2 I1 123.33(5) 2_646 2_546 ?
O1 K2 I2 131.84(5) 2_646 . ?
O1 K2 Se2 84.45(5) 2_646 . ?
O1 K2 K3 71.92(5) 2_646 . ?
O1 K2 K4 123.45(6) 2_646 2_546 ?
O1 K2 O4 130.83(8) 2_646 . ?
O1 K2 O5 146.90(7) 2_646 2_546 ?
O1 K2 O10 108.59(7) 2_646 . ?
O4 K2 I1 105.35(6) . 2_546 ?
O4 K2 I2 24.53(5) . . ?
O4 K2 Se2 75.04(5) . . ?
O4 K2 K3 58.94(5) . . ?
O4 K2 K4 83.71(5) . 2_546 ?
O4 K2 O5 82.25(7) . 2_546 ?
O4 K2 O10 60.56(7) . . ?
O5 K2 I1 24.93(4) 2_546 2_546 ?
O5 K2 I2 76.87(5) 2_546 . ?
O5 K2 Se2 106.90(5) 2_546 . ?
O5 K2 K3 141.02(5) 2_546 . ?
O5 K2 K4 48.60(5) 2_546 2_546 ?
O6 K2 I1 46.12(6) 2_646 2_546 ?
O6 K2 I2 133.45(6) 2_646 . ?
O6 K2 Se2 161.68(7) 2_646 . ?
O6 K2 K3 133.96(6) 2_646 . ?
O6 K2 K4 107.37(6) 2_646 2_546 ?
O6 K2 O1 93.01(7) 2_646 2_646 ?
O6 K2 O4 119.03(8) 2_646 . ?
O6 K2 O5 66.36(7) 2_646 2_546 ?
O6 K2 O9 91.53(8) 2_646 2_646 ?
O6 K2 O10 150.64(8) 2_646 . ?
O6 K2 O14 84.76(7) 2_646 3_767 ?
O9 K2 I1 70.59(5) 2_646 2_546 ?
O9 K2 I2 109.81(6) 2_646 . ?
O9 K2 Se2 70.29(5) 2_646 . ?
O9 K2 K3 123.37(6) 2_646 . ?
O9 K2 K4 53.38(6) 2_646 2_546 ?
O9 K2 O1 74.54(8) 2_646 2_646 ?
O9 K2 O4 134.20(8) 2_646 . ?
O9 K2 O5 80.21(8) 2_646 2_546 ?
O9 K2 O10 76.02(8) 2_646 . ?
O10 K2 I1 104.54(6) . 2_546 ?
O10 K2 I2 37.00(5) . . ?
O10 K2 Se2 24.22(5) . . ?
O10 K2 K3 73.31(6) . . ?
O10 K2 K4 44.07(5) . 2_546 ?
O10 K2 O5 85.17(7) . 2_546 ?
O14 K2 I1 125.97(4) 3_767 2_546 ?
O14 K2 I2 98.24(4) 3_767 . ?
O14 K2 Se2 111.11(4) 3_767 . ?
O14 K2 K3 49.23(4) 3_767 . ?
O14 K2 K4 160.18(4) 3_767 2_546 ?
O14 K2 O1 69.93(6) 3_767 2_646 ?
O14 K2 O4 76.63(6) 3_767 . ?
O14 K2 O5 129.30(6) 3_767 2_546 ?
O14 K2 O9 143.99(7) 3_767 2_646 ?
O14 K2 O10 120.80(7) 3_767 . ?
Se1 K3 I2 62.331(14) 3_767 3_767 ?
Se1 K3 K2 67.381(19) 3_767 . ?
K2 K3 I2 129.65(2) . 3_767 ?
O3 K3 I2 29.55(4) 3_767 3_767 ?
O3 K3 Se1 68.51(5) 3_767 3_767 ?
O3 K3 K2 127.44(5) 3_767 . ?
O3 K3 O4 52.02(6) 3_767 3_767 ?
O3 K3 O4 130.38(7) 3_767 . ?
O4 K3 I2 27.69(4) 3_767 3_767 ?
O4 K3 I2 107.24(5) . 3_767 ?
O4 K3 Se1 82.36(5) 3_767 3_767 ?
O4 K3 Se1 66.72(4) . 3_767 ?
O4 K3 K2 142.42(5) 3_767 . ?
O4 K3 K2 46.98(5) . . ?
O4 K3 O4 101.39(6) 3_767 . ?
O5 K3 I2 98.00(5) 2_646 3_767 ?
O5 K3 Se1 93.91(5) 2_646 3_767 ?
O5 K3 K2 87.42(5) 2_646 . ?
O5 K3 O3 68.55(7) 2_646 3_767 ?
O5 K3 O4 134.08(7) 2_646 . ?
O5 K3 O4 117.45(7) 2_646 3_767 ?
O5 K3 O8 115.55(7) 2_646 3_767 ?
O8 K3 I2 46.30(5) 3_767 3_767 ?
O8 K3 I2 93.49(6) . 3_767 ?
O8 K3 Se1 108.46(6) . 3_767 ?
O8 K3 Se1 27.39(5) 3_767 3_767 ?
O8 K3 K2 86.26(5) 3_767 . ?
O8 K3 K2 99.95(6) . . ?
O8 K3 O3 65.87(7) 3_767 3_767 ?
O8 K3 O3 120.18(8) . 3_767 ?
O8 K3 O4 68.19(7) . 3_767 ?
O8 K3 O4 58.54(7) . . ?
O8 K3 O4 64.56(7) 3_767 . ?
O8 K3 O4 58.29(7) 3_767 3_767 ?
O8 K3 O5 157.60(8) . 2_646 ?
O8 K3 O8 86.20(8) . 3_767 ?
O8 K3 O12 90.97(7) . . ?
O8 K3 O14 122.99(6) . 3_767 ?
O12 K3 I2 167.40(4) . 3_767 ?
O12 K3 Se1 127.02(4) . 3_767 ?
O12 K3 K2 60.81(4) . . ?
O12 K3 O3 140.67(6) . 3_767 ?
O12 K3 O4 85.13(6) . . ?
O12 K3 O4 149.20(6) . 3_767 ?
O12 K3 O5 74.09(6) . 2_646 ?
O12 K3 O8 145.95(7) . 3_767 ?
O12 K3 O14 101.28(4) . 3_767 ?
O13 K3 I2 88.00(4) 1_655 3_767 ?
O13 K3 Se1 145.86(4) 1_655 3_767 ?
O13 K3 K2 140.11(4) 1_655 . ?
O13 K3 O3 77.36(6) 1_655 3_767 ?
O13 K3 O4 143.82(6) 1_655 . ?
O13 K3 O4 76.87(6) 1_655 3_767 ?
O13 K3 O5 72.71(6) 1_655 2_646 ?
O13 K3 O8 133.40(7) 1_655 3_767 ?
O13 K3 O8 88.63(6) 1_655 . ?
O13 K3 O12 80.33(4) 1_655 . ?
O13 K3 O14 148.1 1_655 3_767 ?
O14 K3 I2 86.13(4) 3_767 3_767 ?
O14 K3 Se1 27.21(3) 3_767 3_767 ?
O14 K3 K2 46.21(3) 3_767 . ?
O14 K3 O3 82.26(6) 3_767 3_767 ?
O14 K3 O4 109.04(6) 3_767 3_767 ?
O14 K3 O4 67.29(5) 3_767 . ?
O14 K3 O5 77.13(6) 3_767 2_646 ?
O14 K3 O8 54.07(6) 3_767 3_767 ?
Se1 K4 Se2 91.645(19) 1_455 2_556 ?
Se1 K4 K1 69.689(19) 1_455 . ?
Se1 K4 K2 62.769(18) 1_455 2_556 ?
Se2 K4 K2 58.732(17) 2_556 2_556 ?
K1 K4 Se2 156.18(3) . 2_556 ?
K1 K4 K2 119.85(3) . 2_556 ?
O2 K4 Se1 158.26(5) 2_556 1_455 ?
O2 K4 Se2 82.64(5) 2_556 2_556 ?
O2 K4 K1 109.08(6) 2_556 . ?
O2 K4 K2 128.66(6) 2_556 2_556 ?
O2 K4 O5 130.95(7) 2_556 . ?
O2 K4 O7 155.49(8) 2_556 1_455 ?
O2 K4 O9 145.59(7) 2_556 1_455 ?
O2 K4 O13 66.96(6) 2_556 2_556 ?
O5 K4 Se1 70.79(5) . 1_455 ?
O5 K4 Se2 104.93(6) . 2_556 ?
O5 K4 K1 83.37(5) . . ?
O5 K4 K2 48.15(5) . 2_556 ?
O5 K4 O7 60.79(7) . 1_455 ?
O5 K4 O9 73.69(7) . 1_455 ?
O5 K4 O13 67.61(6) . 2_556 ?
O7 K4 Se1 26.33(4) 1_455 1_455 ?
O7 K4 Se2 117.32(5) 1_455 2_556 ?
O7 K4 K1 47.12(5) 1_455 . ?
O7 K4 K2 75.75(5) 1_455 2_556 ?
O7 K4 O9 51.28(6) 1_455 1_455 ?
O7 K4 O13 128.32(6) 1_455 2_556 ?
O9 K4 Se1 26.35(5) 1_455 1_455 ?
O9 K4 Se2 66.05(5) 1_455 2_556 ?
O9 K4 K1 96.03(5) 1_455 . ?
O9 K4 K2 44.53(5) 1_455 2_556 ?
O10 K4 Se1 98.82(6) 2_556 1_455 ?
O10 K4 Se2 21.12(5) 2_556 2_556 ?
O10 K4 K1 167.61(6) 2_556 . ?
O10 K4 K2 48.35(6) 2_556 2_556 ?
O10 K4 O2 83.31(8) 2_556 2_556 ?
O10 K4 O5 88.49(8) 2_556 . ?
O10 K4 O7 120.56(8) 2_556 1_455 ?
O10 K4 O9 72.65(7) 2_556 1_455 ?
O10 K4 O11 132.93(9) 2_556 4_576 ?
O10 K4 O12 133.95(7) 2_556 2_656 ?
O10 K4 O13 58.56(6) 2_556 2_556 ?
O11 K4 Se1 84.97(6) 4_576 1_455 ?
O11 K4 Se2 112.80(7) 4_576 2_556 ?
O11 K4 K1 52.82(6) 4_576 . ?
O11 K4 K2 145.00(7) 4_576 2_556 ?
O11 K4 O2 78.06(8) 4_576 2_556 ?
O11 K4 O5 135.45(8) 4_576 . ?
O11 K4 O7 80.83(8) 4_576 1_455 ?
O11 K4 O9 100.48(8) 4_576 1_455 ?
O11 K4 O12 83.34(7) 4_576 2_656 ?
O11 K4 O13 142.01(7) 4_576 2_556 ?
O12 K4 Se1 113.96(4) 2_656 1_455 ?
O12 K4 Se2 151.38(4) 2_656 2_556 ?
O12 K4 K1 52.15(3) 2_656 . ?
O12 K4 K2 120.76(4) 2_656 2_556 ?
O12 K4 O2 77.72(6) 2_656 2_556 ?
O12 K4 O5 73.93(6) 2_656 . ?
O12 K4 O7 87.63(6) 2_656 1_455 ?
O12 K4 O9 136.62(6) 2_656 1_455 ?
O12 K4 O13 75.40(4) 2_656 2_556 ?
O13 K4 Se1 132.38(4) 2_556 1_455 ?
O13 K4 Se2 77.86(3) 2_556 2_556 ?
O13 K4 K1 125.58(4) 2_556 . ?
O13 K4 K2 72.46(3) 2_556 2_556 ?
O13 K4 O9 116.64(6) 2_556 1_455 ?
I1 O1 K1 116.76(10) . . ?
I1 O1 K2 140.05(12) . 2_656 ?
K2 O1 K1 94.29(7) 2_656 . ?
I1 O2 K1 118.83(11) . 4_575 ?
I1 O2 K4 114.34(10) . 2_546 ?
I1 O2 H2 103.8 . . ?
K1 O2 H2 98.8 4_575 . ?
K4 O2 K1 101.62(8) 2_546 4_575 ?
K4 O2 H2 119.2 2_546 . ?
I2 O3 K1 113.37(10) . . ?
I2 O3 K3 100.12(10) . 3_767 ?
I2 O3 H3 114(3) . . ?
K1 O3 K3 116.10(8) . 3_767 ?
K1 O3 H3 115(3) . . ?
K3 O3 H3 96(3) 3_767 . ?
I2 O4 K2 114.12(11) . . ?
I2 O4 K3 95.35(9) . 3_767 ?
I2 O4 K3 106.19(10) . . ?
K2 O4 K3 74.07(6) . . ?
K2 O4 K3 144.18(9) . 3_767 ?
K3 O4 K3 78.61(6) 3_767 . ?
I1 O5 K2 111.10(10) . 2_556 ?
I1 O5 K3 120.33(11) . 2_656 ?
I1 O5 K4 114.48(11) . . ?
K2 O5 K4 83.25(7) 2_556 . ?
K3 O5 K2 126.40(9) 2_656 2_556 ?
K3 O5 K4 88.55(7) 2_656 . ?
Se2 O6 K1 91.89(11) . 4_675 ?
Se2 O6 K2 142.37(14) . 2_656 ?
K2 O6 K1 102.61(8) 2_656 4_675 ?
Se1 O7 K1 144.45(13) . 1_655 ?
Se1 O7 K4 100.73(11) . 1_655 ?
K1 O7 K4 81.20(7) 1_655 1_655 ?
Se1 O8 K3 95.96(11) . 3_767 ?
Se1 O8 K3 143.60(14) . . ?
K3 O8 K3 93.80(8) . 3_767 ?
Se1 O9 K1 126.57(13) . . ?
Se1 O9 K2 125.77(13) . 2_656 ?
Se1 O9 K4 93.74(12) . 1_655 ?
K1 O9 K4 122.50(9) . 1_655 ?
K2 O9 K1 99.13(8) 2_656 . ?
K2 O9 K4 82.09(7) 2_656 1_655 ?
I2 O10 K2 95.41(8) . . ?
I2 O10 K4 104.58(9) . 2_546 ?
Se2 O10 I2 126.06(13) . . ?
Se2 O10 K2 109.72(12) . . ?
Se2 O10 K4 122.81(13) . 2_546 ?
K4 O10 K2 87.58(7) 2_546 . ?
Se2 O11 K1 96.30(12) . 2_646 ?
Se2 O11 K1 95.16(12) . 4_675 ?
Se2 O11 K4 161.57(16) . 4_675 ?
K1 O11 K1 109.81(9) 2_646 4_675 ?
K4 O11 K1 101.95(9) 4_675 2_646 ?
K4 O11 K1 81.13(7) 4_675 4_675 ?
Se2 O12 K1 96.62(6) . 2_646 ?
Se2 O12 K3 120.14(7) . . ?
Se2 O12 K4 130.52(7) . 2_646 ?
K3 O12 K1 134.75(6) . 2_646 ?
K4 O12 K1 80.09(4) 2_646 2_646 ?
K4 O12 K3 92.86(5) 2_646 . ?
I2 O13 K3 140.09(7) . 1_455 ?
I2 O13 K4 113.93(6) . 2_546 ?
K3 O13 K4 93.40(5) 1_455 2_546 ?
Se1 O14 K2 134.62(7) . 3_767 ?
Se1 O14 K3 99.64(7) . 3_767 ?
K2 O14 K3 84.56(5) 3_767 3_767 ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 I1 O1 K2 -137.1(2) . . . 2_656 ?
K1 I1 O5 K2 -119.88(8) . . . 2_556 ?
K1 I1 O5 K3 75.79(11) . . . 2_656 ?
K1 I1 O5 K4 -27.75(9) . . . . ?
K1 I2 O4 K2 -178.21(3) . . . . ?
K1 I2 O4 K3 -98.76(9) . . . . ?
K1 I2 O4 K3 -19.09(13) . . . 3_767 ?
K1 I2 O13 K3 -95.79(11) . . . 1_455 ?
K1 I2 O13 K4 135.04(5) . . . 2_546 ?
K1 Se2 O6 K1 31.94(19) 2_646 . . 4_675 ?
K1 Se2 O6 K2 145.55(14) 2_646 . . 2_656 ?
K1 Se2 O6 K2 113.6(3) 4_675 . . 2_656 ?
K1 Se2 O10 I2 149.85(13) 2_646 . . . ?
K1 Se2 O10 I2 -94.4(2) 4_675 . . . ?
K1 Se2 O10 K2 37.23(11) 2_646 . . . ?
K1 Se2 O10 K2 152.98(9) 4_675 . . . ?
K1 Se2 O10 K4 -63.00(14) 2_646 . . 2_546 ?
K1 Se2 O10 K4 52.7(2) 4_675 . . 2_546 ?
K1 Se2 O11 K1 110.63(11) 4_675 . . 2_646 ?
K1 Se2 O11 K1 -110.63(11) 2_646 . . 4_675 ?
K1 Se2 O11 K4 -77.4(5) 4_675 . . 4_675 ?
K1 Se2 O11 K4 172.0(6) 2_646 . . 4_675 ?
K1 Se2 O12 K1 -78.20(4) 4_675 . . 2_646 ?
K1 Se2 O12 K3 -152.48(10) 2_646 . . . ?
K1 Se2 O12 K3 129.32(6) 4_675 . . . ?
K1 Se2 O12 K4 82.60(9) 2_646 . . 2_646 ?
K1 Se2 O12 K4 4.40(10) 4_675 . . 2_646 ?
K2 I1 O1 K1 54.02(17) 2_556 . . . ?
K2 I1 O1 K2 -83.1(2) 2_556 . . 2_656 ?
K2 I1 O5 K3 -164.32(19) 2_556 . . 2_656 ?
K2 I1 O5 K4 92.13(12) 2_556 . . . ?
K2 I2 O4 K3 79.45(10) . . . . ?
K2 I2 O4 K3 159.12(14) . . . 3_767 ?
K2 I2 O13 K3 79.97(11) . . . 1_455 ?
K2 I2 O13 K4 -49.19(5) . . . 2_546 ?
K2 Se2 O6 K1 167.43(7) . . . 4_675 ?
K2 Se2 O6 K2 -79.0(3) . . . 2_656 ?
K2 Se2 O10 I2 112.6(2) . . . . ?
K2 Se2 O10 K4 -100.23(16) . . . 2_546 ?
K2 Se2 O11 K1 -160.54(4) . . . 4_675 ?
K2 Se2 O11 K1 -49.91(9) . . . 2_646 ?
K2 Se2 O11 K4 122.1(5) . . . 4_675 ?
K2 Se2 O12 K1 81.75(4) . . . 2_646 ?
K2 Se2 O12 K3 -70.73(6) . . . . ?
K2 Se2 O12 K4 164.36(11) . . . 2_646 ?
K3 I2 O4 K2 -159.12(14) 3_767 . . . ?
K3 I2 O4 K3 -79.67(8) 3_767 . . . ?
K3 I2 O13 K3 -12.57(15) 3_767 . . 1_455 ?
K3 I2 O13 K4 -141.73(4) 3_767 . . 2_546 ?
K3 Se1 O7 K1 -63.7(3) 3_767 . . 1_655 ?
K3 Se1 O7 K4 -153.55(5) 3_767 . . 1_655 ?
K3 Se1 O8 K3 -104.7(2) 3_767 . . . ?
K3 Se1 O9 K1 20.2(2) 3_767 . . . ?
K3 Se1 O9 K2 -120.92(13) 3_767 . . 2_656 ?
K3 Se1 O9 K4 156.13(3) 3_767 . . 1_655 ?
K3 Se1 O14 K2 91.86(11) 3_767 . . 3_767 ?
K3 Se2 O6 K1 128.48(5) . . . 4_675 ?
K3 Se2 O6 K2 -117.9(2) . . . 2_656 ?
K3 Se2 O10 I2 60.18(15) . . . . ?
K3 Se2 O10 K2 -52.45(8) . . . . ?
K3 Se2 O10 K4 -152.68(14) . . . 2_546 ?
K3 Se2 O11 K1 6.5(2) . . . 2_646 ?
K3 Se2 O11 K1 -104.15(17) . . . 4_675 ?
K3 Se2 O11 K4 178.5(3) . . . 4_675 ?
K3 Se2 O12 K1 152.48(10) . . . 2_646 ?
K3 Se2 O12 K4 -124.92(14) . . . 2_646 ?
K4 I1 O1 K1 39.51(9) . . . . ?
K4 I1 O1 K1 -141.59(9) 2_546 . . . ?
K4 I1 O1 K2 -97.59(17) . . . 2_656 ?
K4 I1 O1 K2 81.32(17) 2_546 . . 2_656 ?
K4 I1 O5 K2 -92.13(12) . . . 2_556 ?
K4 I1 O5 K2 88.31(12) 2_546 . . 2_556 ?
K4 I1 O5 K3 -76.01(16) 2_546 . . 2_656 ?
K4 I1 O5 K3 103.55(16) . . . 2_656 ?
K4 I1 O5 K4 -179.554(14) 2_546 . . . ?
K4 I2 O4 K2 25.34(10) 2_546 . . . ?
K4 I2 O4 K3 104.80(7) 2_546 . . . ?
K4 I2 O4 K3 -175.53(5) 2_546 . . 3_767 ?
K4 I2 O13 K3 129.16(14) 2_546 . . 1_455 ?
K4 Se1 O7 K1 89.8(2) 1_655 . . 1_655 ?
K4 Se1 O8 K3 -175.27(8) 1_655 . . 3_767 ?
K4 Se1 O8 K3 80.0(3) 1_655 . . . ?
K4 Se1 O9 K1 -135.97(19) 1_655 . . . ?
K4 Se1 O9 K2 82.95(15) 1_655 . . 2_656 ?
K4 Se1 O14 K2 -96.69(10) 1_655 . . 3_767 ?
K4 Se1 O14 K3 171.45(3) 1_655 . . 3_767 ?
K4 Se2 O6 K1 -111.26(7) 2_546 . . 4_675 ?
K4 Se2 O6 K2 2.4(3) 2_546 . . 2_656 ?
K4 Se2 O10 I2 -147.1(3) 2_546 . . . ?
K4 Se2 O10 K2 100.23(16) 2_546 . . . ?
K4 Se2 O11 K1 -100.37(8) 2_546 . . 2_646 ?
K4 Se2 O11 K1 149.00(10) 2_546 . . 4_675 ?
K4 Se2 O11 K4 71.6(5) 2_546 . . 4_675 ?
K4 Se2 O12 K1 63.21(6) 2_546 . . 2_646 ?
K4 Se2 O12 K3 -89.27(8) 2_546 . . . ?
K4 Se2 O12 K4 145.81(7) 2_546 . . 2_646 ?
O1 I1 O5 K2 -158.91(10) . . . 2_556 ?
O1 I1 O5 K3 36.77(14) . . . 2_656 ?
O1 I1 O5 K4 -66.77(12) . . . . ?
O2 I1 O1 K1 177.94(11) . . . . ?
O2 I1 O1 K2 40.84(18) . . . 2_656 ?
O2 I1 O5 K2 103.08(11) . . . 2_556 ?
O2 I1 O5 K3 -61.24(14) . . . 2_656 ?
O2 I1 O5 K4 -164.79(11) . . . . ?
O3 I2 O4 K2 166.17(11) . . . . ?
O3 I2 O4 K3 -34.71(10) . . . 3_767 ?
O3 I2 O4 K3 -114.38(10) . . . . ?
O3 I2 O13 K3 -54.53(13) . . . 1_455 ?
O3 I2 O13 K4 176.30(9) . . . 2_546 ?
O4 I2 O13 K3 41.97(14) . . . 1_455 ?
O4 I2 O13 K4 -87.19(10) . . . 2_546 ?
O5 I1 O1 K1 77.55(13) . . . . ?
O5 I1 O1 K2 -59.54(19) . . . 2_656 ?
O6 Se2 O10 I2 -29.5(2) . . . . ?
O6 Se2 O10 K2 -142.15(12) . . . . ?
O6 Se2 O10 K4 117.62(15) . . . 2_546 ?
O6 Se2 O11 K1 141.74(11) . . . 2_646 ?
O6 Se2 O11 K1 31.11(14) . . . 4_675 ?
O6 Se2 O11 K4 -46.2(5) . . . 4_675 ?
O6 Se2 O12 K1 -141.70(11) . . . 2_646 ?
O6 Se2 O12 K3 65.82(13) . . . . ?
O6 Se2 O12 K4 -59.10(14) . . . 2_646 ?
O7 Se1 O8 K3 26.8(3) . . . . ?
O7 Se1 O8 K3 131.53(11) . . . 3_767 ?
O7 Se1 O9 K1 -157.29(15) . . . . ?
O7 Se1 O9 K2 61.63(19) . . . 2_656 ?
O7 Se1 O9 K4 -21.31(12) . . . 1_655 ?
O7 Se1 O14 K2 -40.90(15) . . . 3_767 ?
O7 Se1 O14 K3 -132.76(10) . . . 3_767 ?
O8 Se1 O7 K1 -125.9(2) . . . 1_655 ?
O8 Se1 O7 K4 144.30(11) . . . 1_655 ?
O8 Se1 O9 K1 82.16(18) . . . . ?
O8 Se1 O9 K2 -58.92(19) . . . 2_656 ?
O8 Se1 O9 K4 -141.87(10) . . . 1_655 ?
O8 Se1 O14 K2 78.30(14) . . . 3_767 ?
O8 Se1 O14 K3 -13.56(11) . . . 3_767 ?
O9 Se1 O7 K1 113.1(2) . . . 1_655 ?
O9 Se1 O7 K4 23.21(14) . . . 1_655 ?
O9 Se1 O8 K3 146.8(2) . . . . ?
O9 Se1 O8 K3 -108.53(12) . . . 3_767 ?
O9 Se1 O14 K2 -160.24(14) . . . 3_767 ?
O9 Se1 O14 K3 107.90(11) . . . 3_767 ?
O10 I2 O4 K2 -14.49(11) . . . . ?
O10 I2 O4 K3 64.96(9) . . . . ?
O10 I2 O4 K3 144.63(8) . . . 3_767 ?
O10 I2 O13 K3 127.92(13) . . . 1_455 ?
O10 I2 O13 K4 -1.24(8) . . . 2_546 ?
O10 Se2 O6 K1 -149.08(11) . . . 4_675 ?
O10 Se2 O6 K2 -35.5(3) . . . 2_656 ?
O10 Se2 O11 K1 150.96(11) . . . 4_675 ?
O10 Se2 O11 K1 -98.41(12) . . . 2_646 ?
O10 Se2 O11 K4 73.6(5) . . . 4_675 ?
O10 Se2 O12 K1 99.23(10) . . . 2_646 ?
O10 Se2 O12 K3 -53.26(12) . . . . ?
O10 Se2 O12 K4 -178.17(12) . . . 2_646 ?
O11 Se2 O6 K1 -30.03(14) . . . 4_675 ?
O11 Se2 O6 K2 83.6(3) . . . 2_656 ?
O11 Se2 O10 I2 -150.32(17) . . . . ?
O11 Se2 O10 K2 97.05(14) . . . . ?
O11 Se2 O10 K4 -3.18(19) . . . 2_546 ?
O11 Se2 O12 K1 -18.03(12) . . . 2_646 ?
O11 Se2 O12 K3 -170.51(12) . . . . ?
O11 Se2 O12 K4 64.57(15) . . . 2_646 ?
O12 Se2 O6 K1 93.54(9) . . . 4_675 ?
O12 Se2 O6 K2 -152.8(2) . . . 2_656 ?
O12 Se2 O10 I2 90.67(16) . . . . ?
O12 Se2 O10 K2 -21.96(12) . . . . ?
O12 Se2 O10 K4 -122.19(13) . . . 2_546 ?
O12 Se2 O11 K1 17.95(12) . . . 2_646 ?
O12 Se2 O11 K1 -92.68(9) . . . 4_675 ?
O12 Se2 O11 K4 -170.0(5) . . . 4_675 ?
O13 I2 O4 K2 67.81(11) . . . . ?
O13 I2 O4 K3 147.26(7) . . . . ?
O13 I2 O4 K3 -133.07(6) . . . 3_767 ?
O14 Se1 O7 K1 -7.5(3) . . . 1_655 ?
O14 Se1 O7 K4 -97.38(9) . . . 1_655 ?
O14 Se1 O8 K3 -91.7(2) . . . . ?
O14 Se1 O8 K3 12.98(11) . . . 3_767 ?
O14 Se1 O9 K1 -37.95(19) . . . . ?
O14 Se1 O9 K2 -179.02(12) . . . 2_656 ?
O14 Se1 O9 K4 98.03(8) . . . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.325
_oxdiff_exptl_absorpt_empirical_full_min 0.640
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3sw_auto
_database_code_depnum_ccdc_archive 'CCDC 2254982'
loop_
_audit_author_name
_audit_author_address
'Wen Song'
;Sichuan Normal University
China
;
_audit_update_record             
;
2023-04-09 deposited with the CCDC.	2023-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-12-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'I Na7 O15 Se3'
_chemical_formula_sum            'I Na7 O15 Se3'
_chemical_formula_weight         764.71
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.1324(2)
_cell_length_b                   11.2174(3)
_cell_length_c                   19.0026(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1520.34(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6238
_cell_measurement_temperature    300.13(10)
_cell_measurement_theta_max      30.8100
_cell_measurement_theta_min      2.1770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10064
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.746
_diffrn_reflns_theta_min         2.108
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.13(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  76.00   0.50    0.17    --    4.68  19.00 -13.00  112
  2  ω    -20.00  28.00   0.50    0.17    --   -5.70 -99.00 150.00   96
  3  ω    -77.00 -44.00   0.50    0.17    --   -5.70 -37.00 -60.00   66
  4  ω    -32.00  -6.00   0.50    0.17    --   -5.70 -37.00 -60.00   52
  5  ω    -44.00 -19.00   0.50    0.17    --   -5.70 107.00 154.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0033357000
_diffrn_orient_matrix_UB_12      0.0609332000
_diffrn_orient_matrix_UB_13      0.0099694000
_diffrn_orient_matrix_UB_21      -0.0253117000
_diffrn_orient_matrix_UB_22      0.0157448000
_diffrn_orient_matrix_UB_23      -0.0348633000
_diffrn_orient_matrix_UB_31      -0.0961046000
_diffrn_orient_matrix_UB_32      -0.0062946000
_diffrn_orient_matrix_UB_33      0.0088299000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.826
_reflns_number_gt                3432
_reflns_number_total             3637
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.194
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.375(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0196P)²+0.6573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0476
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62481
 0.37519
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
I1 I 0.91973(4) 0.49222(3) 0.92516(2) 0.01056(8) Uani 1 1 d . . . . .
Se1 Se 0.25260(7) 0.24405(4) 0.83448(3) 0.00939(11) Uani 1 1 d . . . . .
Se2 Se 0.75610(7) -0.00168(5) 0.91219(2) 0.01163(10) Uani 1 1 d . . . . .
Se3 Se 0.73716(7) 0.21051(4) 0.66291(3) 0.00929(11) Uani 1 1 d . . . . .
Na1 Na 1.0054(3) -0.0241(2) 0.76267(12) 0.0166(5) Uani 1 1 d . . . . .
Na2 Na 0.5175(3) 0.2802(2) 0.99153(14) 0.0187(6) Uani 1 1 d . . . . .
Na3 Na 0.7572(3) 0.25162(18) 0.83618(14) 0.0220(5) Uani 1 1 d . . . . .
Na4 Na 1.2654(3) -0.03353(19) 0.91130(11) 0.0196(5) Uani 1 1 d . . . . .
Na5 Na 0.4790(3) 0.2268(2) 0.50558(14) 0.0166(6) Uani 1 1 d . . . . .
Na6 Na 0.4985(3) -0.0293(2) 0.74706(14) 0.0278(6) Uani 1 1 d . . . . .
Na7 Na 0.2432(3) 0.2077(3) 0.66720(15) 0.0345(7) Uani 1 1 d . . . . .
O1 O 0.7400(6) 0.3367(3) 0.7067(2) 0.0210(9) Uani 1 1 d . . . . .
O2 O 0.9229(6) 0.1334(4) 0.6847(2) 0.0205(9) Uani 1 1 d . . . . .
O3 O 0.8075(5) 0.6314(4) 0.9473(2) 0.0166(9) Uani 1 1 d . . . . .
O4 O 0.2539(6) 0.1031(3) 0.8109(2) 0.0178(8) Uani 1 1 d . . . . .
O5 O 0.2292(6) 0.3286(3) 0.7645(2) 0.0188(8) Uani 1 1 d . . . . .
O6 O 0.7430(6) 0.2376(3) 0.5789(2) 0.0177(8) Uani 1 1 d . . . . .
O7 O 0.7411(6) 0.0445(3) 0.83059(19) 0.0210(8) Uani 1 1 d . . . . .
O8 O 0.8041(5) 0.3948(4) 0.9867(2) 0.0159(9) Uani 1 1 d . . . . .
O9 O 0.5461(5) 0.1388(4) 0.6823(2) 0.0227(10) Uani 1 1 d . . . . .
O10 O 0.4488(5) 0.2796(4) 0.8727(2) 0.0217(10) Uani 1 1 d . . . . .
O11 O 0.5799(6) -0.0900(4) 0.9293(3) 0.0289(10) Uani 1 1 d . . . . .
O12 O 0.0746(6) 0.2664(4) 0.8871(2) 0.0179(9) Uani 1 1 d . . . . .
O13 O 0.7980(5) 0.4588(3) 0.8447(2) 0.0147(8) Uani 1 1 d . . . . .
O14 O 0.7517(6) 0.1125(4) 0.9649(2) 0.0265(9) Uani 1 1 d . . . . .
O15 O 0.9503(5) -0.0785(4) 0.9192(3) 0.0293(11) Uani 1 1 d . . . . .


_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
I1 Na1 3.614(2) 3_756 ?
I1 Na2 3.511(2) 4_557 ?
I1 Na3 3.389(2) . ?
I1 Na4 3.329(2) 4_457 ?
I1 Na5 3.577(2) 2_665 ?
I1 Na7 3.205(3) 3_656 ?
I1 O3 1.804(4) . ?
I1 O8 1.801(4) . ?
I1 O13 1.797(4) . ?
Se1 Na4 3.440(2) 1_455 ?
Se1 Na6 3.467(3) 3_656 ?
Se1 Na7 3.206(3) . ?
Se1 O4 1.643(4) . ?
Se1 O5 1.643(4) . ?
Se1 O10 1.626(4) . ?
Se1 O12 1.635(4) . ?
Se2 Na1 3.361(2) . ?
Se2 Na3 3.187(2) . ?
Se2 Na4 3.518(2) 1_455 ?
Se2 O7 1.638(4) . ?
Se2 O11 1.633(4) . ?
Se2 O14 1.627(4) . ?
Se2 O15 1.636(4) . ?
Se3 Na3 3.328(3) . ?
Se3 Na4 3.199(2) 3_756 ?
Se3 Na5 3.516(3) . ?
Se3 Na7 3.524(3) . ?
Se3 O1 1.642(4) . ?
Se3 O2 1.635(4) . ?
Se3 O6 1.626(4) . ?
Se3 O9 1.625(4) . ?
Na1 I1 3.614(2) 3_746 ?
Na1 Na3 3.567(3) 3_746 ?
Na1 Na4 3.380(3) . ?
Na1 Na6 3.529(3) 1_655 ?
Na1 Na7 3.595(4) 1_655 ?
Na1 O1 2.465(5) 3_746 ?
Na1 O2 2.380(5) . ?
Na1 O4 2.453(5) 1_655 ?
Na1 O5 2.407(4) 3_646 ?
Na1 O7 2.411(4) . ?
Na1 O13 2.483(4) 3_746 ?
Na2 I1 3.511(2) 4_457 ?
Na2 Na2 3.6441(10) 4_557 ?
Na2 Na2 3.6440(10) 4_457 ?
Na2 Na3 3.781(4) 4_457 ?
Na2 Na3 3.426(4) . ?
Na2 Na4 3.822(3) 4_457 ?
Na2 O8 2.416(4) . ?
Na2 O8 2.518(5) 4_457 ?
Na2 O10 2.311(5) . ?
Na2 O12 2.399(5) 4_557 ?
Na2 O14 2.565(5) . ?
Na2 O14 2.393(5) 4_457 ?
Na3 Na1 3.567(3) 3_756 ?
Na3 Na6 3.445(4) 3_656 ?
Na3 O1 2.642(5) . ?
Na3 O7 2.329(4) . ?
Na3 O10 2.328(5) . ?
Na3 O12 2.468(5) 1_655 ?
Na3 O13 2.348(4) . ?
Na3 O14 2.902(5) . ?
Na4 I1 3.329(2) 4_557 ?
Na4 Se1 3.440(2) 1_655 ?
Na4 Se3 3.199(2) 3_746 ?
Na4 Na5 3.308(3) 2_655 ?
Na4 O1 2.674(5) 3_746 ?
Na4 O3 2.919(5) 4_557 ?
Na4 O4 2.448(4) 1_655 ?
Na4 O6 2.575(4) 3_746 ?
Na4 O8 2.501(5) 4_557 ?
Na4 O11 2.356(5) 1_655 ?
Na4 O15 2.308(5) . ?
Na5 I1 3.577(2) 2_664 ?
Na5 Na4 3.308(3) 2_654 ?
Na5 Na5 3.6103(7) 4_456 ?
Na5 Na5 3.6103(7) 4_556 ?
Na5 Na7 3.508(4) . ?
Na5 O3 2.465(5) 2_664 ?
Na5 O3 2.474(4) 3_646 ?
Na5 O6 2.360(5) 4_456 ?
Na5 O6 2.345(4) . ?
Na5 O11 2.436(5) 3_656 ?
Na5 O15 2.391(5) 2_654 ?
Na6 Se1 3.467(3) 3_646 ?
Na6 Na1 3.529(3) 1_455 ?
Na6 Na3 3.445(4) 3_646 ?
Na6 Na4 3.537(3) 1_455 ?
Na6 Na7 3.561(4) . ?
Na6 O1 2.434(5) 3_646 ?
Na6 O4 2.592(5) . ?
Na6 O5 2.522(5) 3_646 ?
Na6 O7 2.490(5) . ?
Na6 O9 2.277(5) . ?
Na6 O13 2.744(4) 3_646 ?
Na7 I1 3.205(3) 3_646 ?
Na7 Na1 3.595(4) 1_455 ?
Na7 O2 2.454(5) 1_455 ?
Na7 O3 2.365(5) 3_646 ?
Na7 O4 2.973(5) . ?
Na7 O5 2.295(5) . ?
Na7 O9 2.312(5) . ?
Na7 O13 2.816(5) 3_646 ?
O1 Na1 2.465(5) 3_756 ?
O1 Na4 2.674(5) 3_756 ?
O1 Na6 2.434(5) 3_656 ?
O2 Na7 2.454(5) 1_655 ?
O3 Na4 2.918(5) 4_457 ?
O3 Na5 2.465(5) 2_665 ?
O3 Na5 2.474(4) 3_656 ?
O3 Na7 2.366(5) 3_656 ?
O4 Na1 2.453(5) 1_455 ?
O4 Na4 2.448(4) 1_455 ?
O5 Na1 2.407(4) 3_656 ?
O5 Na6 2.522(5) 3_656 ?
O6 Na4 2.575(4) 3_756 ?
O6 Na5 2.360(5) 4_556 ?
O8 Na2 2.518(5) 4_557 ?
O8 Na4 2.501(5) 4_457 ?
O11 Na4 2.356(5) 1_455 ?
O11 Na5 2.436(5) 3_646 ?
O12 Na2 2.399(5) 4_457 ?
O12 Na3 2.468(5) 1_455 ?
O13 Na1 2.483(4) 3_756 ?
O13 Na6 2.744(4) 3_656 ?
O13 Na7 2.816(5) 3_656 ?
O14 Na2 2.394(5) 4_557 ?
O15 Na5 2.391(5) 2_655 ?

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
Na2 I1 Na1 111.83(6) 4_557 3_756 ?
Na2 I1 Na5 122.28(5) 4_557 2_665 ?
Na3 I1 Na1 61.14(6) . 3_756 ?
Na3 I1 Na2 66.42(6) . 4_557 ?
Na3 I1 Na5 169.75(6) . 2_665 ?
Na4 I1 Na1 167.92(5) 4_457 3_756 ?
Na4 I1 Na2 76.46(6) 4_457 4_557 ?
Na4 I1 Na3 117.61(6) 4_457 . ?
Na4 I1 Na5 62.96(6) 4_457 2_665 ?
Na5 I1 Na1 115.90(6) 2_665 3_756 ?
Na7 I1 Na1 63.31(7) 3_656 3_756 ?
Na7 I1 Na2 167.20(7) 3_656 4_557 ?
Na7 I1 Na3 101.73(7) 3_656 . ?
Na7 I1 Na4 106.64(6) 3_656 4_457 ?
Na7 I1 Na5 69.07(7) 3_656 2_665 ?
O3 I1 Na1 109.85(14) . 3_756 ?
O3 I1 Na2 137.40(14) . 4_557 ?
O3 I1 Na3 130.83(13) . . ?
O3 I1 Na4 61.01(14) . 4_457 ?
O3 I1 Na5 39.40(13) . 2_665 ?
O3 I1 Na7 46.71(14) . 3_656 ?
O8 I1 Na1 132.73(14) . 3_756 ?
O8 I1 Na2 43.13(13) . 4_557 ?
O8 I1 Na3 71.59(14) . . ?
O8 I1 Na4 47.67(13) . 4_457 ?
O8 I1 Na5 110.47(14) . 2_665 ?
O8 I1 Na7 130.33(13) . 3_656 ?
O8 I1 O3 99.82(19) . . ?
O13 I1 Na1 38.81(12) . 3_756 ?
O13 I1 Na2 107.34(13) . 4_557 ?
O13 I1 Na3 40.93(13) . . ?
O13 I1 Na4 131.53(12) . 4_457 ?
O13 I1 Na5 130.14(13) . 2_665 ?
O13 I1 Na7 61.08(13) . 3_656 ?
O13 I1 O3 99.47(18) . . ?
O13 I1 O8 101.81(18) . . ?
Na4 Se1 Na6 147.14(6) 1_455 3_656 ?
Na7 Se1 Na4 107.82(7) . 1_455 ?
Na7 Se1 Na6 70.18(7) . 3_656 ?
O4 Se1 Na4 40.95(14) . 1_455 ?
O4 Se1 Na6 125.52(15) . 3_656 ?
O4 Se1 Na7 66.88(15) . . ?
O5 Se1 Na4 150.37(15) . 1_455 ?
O5 Se1 Na6 42.80(15) . 3_656 ?
O5 Se1 Na7 42.96(15) . . ?
O5 Se1 O4 109.6(2) . . ?
O10 Se1 Na4 90.54(17) . 1_455 ?
O10 Se1 Na6 65.11(17) . 3_656 ?
O10 Se1 Na7 119.47(16) . . ?
O10 Se1 O4 110.6(2) . . ?
O10 Se1 O5 107.9(2) . . ?
O10 Se1 O12 110.9(2) . . ?
O12 Se1 Na4 84.26(14) . 1_455 ?
O12 Se1 Na6 123.94(15) . 3_656 ?
O12 Se1 Na7 127.58(16) . . ?
O12 Se1 O4 108.6(2) . . ?
O12 Se1 O5 109.1(2) . . ?
Na1 Se2 Na4 120.98(5) . 1_455 ?
Na3 Se2 Na1 71.48(6) . . ?
Na3 Se2 Na4 95.21(6) . 1_455 ?
O7 Se2 Na1 42.10(15) . . ?
O7 Se2 Na3 44.72(14) . . ?
O7 Se2 Na4 87.87(15) . 1_455 ?
O11 Se2 Na1 121.98(19) . . ?
O11 Se2 Na3 129.27(16) . . ?
O11 Se2 Na4 34.29(15) . 1_455 ?
O11 Se2 O7 109.3(2) . . ?
O11 Se2 O15 108.4(2) . . ?
O14 Se2 Na1 126.15(17) . . ?
O14 Se2 Na3 65.00(17) . . ?
O14 Se2 Na4 93.65(16) . 1_455 ?
O14 Se2 O7 109.5(2) . . ?
O14 Se2 O11 109.9(2) . . ?
O14 Se2 O15 112.4(2) . . ?
O15 Se2 Na1 65.27(18) . . ?
O15 Se2 Na3 120.26(16) . . ?
O15 Se2 Na4 142.09(16) . 1_455 ?
O15 Se2 O7 107.4(2) . . ?
Na3 Se3 Na5 148.94(6) . . ?
Na3 Se3 Na7 91.22(6) . . ?
Na4 Se3 Na3 108.18(5) 3_756 . ?
Na4 Se3 Na5 64.89(5) 3_756 . ?
Na4 Se3 Na7 90.73(7) 3_756 . ?
Na5 Se3 Na7 59.77(6) . . ?
O1 Se3 Na3 51.57(16) . . ?
O1 Se3 Na4 56.63(16) . 3_756 ?
O1 Se3 Na5 113.12(16) . . ?
O1 Se3 Na7 90.47(16) . . ?
O2 Se3 Na3 77.72(15) . . ?
O2 Se3 Na4 126.22(15) . 3_756 ?
O2 Se3 Na5 131.87(15) . . ?
O2 Se3 Na7 143.04(16) . . ?
O2 Se3 O1 108.5(2) . . ?
O6 Se3 Na3 160.85(14) . . ?
O6 Se3 Na4 53.10(14) . 3_756 ?
O6 Se3 Na5 33.76(15) . . ?
O6 Se3 Na7 92.86(15) . . ?
O6 Se3 O1 109.7(2) . . ?
O6 Se3 O2 109.1(2) . . ?
O9 Se3 Na3 83.13(17) . . ?
O9 Se3 Na4 122.66(16) . 3_756 ?
O9 Se3 Na5 77.24(16) . . ?
O9 Se3 Na7 31.99(16) . . ?
O9 Se3 O1 108.8(2) . . ?
O9 Se3 O2 111.1(2) . . ?
O9 Se3 O6 109.7(2) . . ?
Se2 Na1 I1 155.40(7) . 3_746 ?
Se2 Na1 Na3 138.50(8) . 3_746 ?
Se2 Na1 Na4 65.56(5) . . ?
Se2 Na1 Na6 126.83(8) . 1_655 ?
Se2 Na1 Na7 128.46(8) . 1_655 ?
Na3 Na1 I1 56.32(5) 3_746 3_746 ?
Na3 Na1 Na7 91.17(7) 3_746 1_655 ?
Na4 Na1 I1 138.24(7) . 3_746 ?
Na4 Na1 Na3 99.07(8) . 3_746 ?
Na4 Na1 Na6 61.53(7) . 1_655 ?
Na4 Na1 Na7 100.69(8) . 1_655 ?
Na6 Na1 I1 76.74(6) 1_655 3_746 ?
Na6 Na1 Na3 58.08(7) 1_655 3_746 ?
Na6 Na1 Na7 59.97(7) 1_655 1_655 ?
Na7 Na1 I1 52.79(5) 1_655 3_746 ?
O1 Na1 I1 99.00(12) 3_746 3_746 ?
O1 Na1 Se2 103.75(12) 3_746 . ?
O1 Na1 Na3 47.76(12) 3_746 3_746 ?
O1 Na1 Na4 51.60(12) 3_746 . ?
O1 Na1 Na6 43.57(11) 3_746 1_655 ?
O1 Na1 Na7 103.29(12) 3_746 1_655 ?
O1 Na1 O13 74.29(14) 3_746 3_746 ?
O2 Na1 I1 52.00(11) . 3_746 ?
O2 Na1 Se2 109.84(13) . . ?
O2 Na1 Na3 108.28(13) . 3_746 ?
O2 Na1 Na4 132.76(14) . . ?
O2 Na1 Na6 101.92(13) . 1_655 ?
O2 Na1 Na7 42.75(12) . 1_655 ?
O2 Na1 O1 143.12(17) . 3_746 ?
O2 Na1 O4 88.82(16) . 1_655 ?
O2 Na1 O5 101.79(16) . 3_646 ?
O2 Na1 O7 84.41(15) . . ?
O2 Na1 O13 71.68(14) . 3_746 ?
O4 Na1 I1 103.47(12) 1_655 3_746 ?
O4 Na1 Se2 91.31(12) 1_655 . ?
O4 Na1 Na3 105.32(12) 1_655 3_746 ?
O4 Na1 Na4 46.34(11) 1_655 . ?
O4 Na1 Na6 47.25(11) 1_655 1_655 ?
O4 Na1 Na7 55.05(11) 1_655 1_655 ?
O4 Na1 O1 75.41(14) 1_655 3_746 ?
O4 Na1 O13 86.80(15) 1_655 3_746 ?
O5 Na1 I1 85.75(11) 3_646 3_746 ?
O5 Na1 Se2 82.21(11) 3_646 . ?
O5 Na1 Na3 74.53(12) 3_646 3_746 ?
O5 Na1 Na4 122.60(13) 3_646 . ?
O5 Na1 Na6 131.56(14) 3_646 1_655 ?
O5 Na1 Na7 135.73(13) 3_646 1_655 ?
O5 Na1 O1 97.35(16) 3_646 3_746 ?
O5 Na1 O4 168.94(17) 3_646 1_655 ?
O5 Na1 O7 77.88(15) 3_646 . ?
O5 Na1 O13 99.41(15) 3_646 3_746 ?
O7 Na1 I1 128.91(12) . 3_746 ?
O7 Na1 Se2 27.11(9) . . ?
O7 Na1 Na3 151.42(13) . 3_746 ?
O7 Na1 Na4 89.51(12) . . ?
O7 Na1 Na6 146.03(14) . 1_655 ?
O7 Na1 Na7 114.09(13) . 1_655 ?
O7 Na1 O1 130.69(16) . 3_746 ?
O7 Na1 O4 100.32(16) . 1_655 ?
O7 Na1 O13 154.96(16) . 3_746 ?
O13 Na1 I1 26.97(8) 3_746 3_746 ?
O13 Na1 Se2 177.56(12) 3_746 . ?
O13 Na1 Na3 40.97(10) 3_746 3_746 ?
O13 Na1 Na4 112.01(11) 3_746 . ?
O13 Na1 Na6 50.75(10) 3_746 1_655 ?
O13 Na1 Na7 51.31(10) 3_746 1_655 ?
I1 Na2 Na2 66.68(7) 4_457 4_457 ?
I1 Na2 Na2 89.60(9) 4_457 4_557 ?
I1 Na2 Na3 55.25(5) 4_457 4_457 ?
I1 Na2 Na4 121.41(8) 4_457 4_457 ?
Na2 Na2 Na2 156.27(15) 4_457 4_557 ?
Na2 Na2 Na3 112.75(11) 4_557 4_457 ?
Na2 Na2 Na3 54.93(8) 4_457 4_457 ?
Na2 Na2 Na4 69.07(7) 4_557 4_457 ?
Na2 Na2 Na4 123.22(11) 4_457 4_457 ?
Na3 Na2 I1 113.97(8) . 4_457 ?
Na3 Na2 Na2 123.16(12) . 4_457 ?
Na3 Na2 Na2 64.56(8) . 4_557 ?
Na3 Na2 Na3 169.22(8) . 4_457 ?
Na3 Na2 Na4 104.77(8) . 4_457 ?
Na3 Na2 Na4 83.04(7) 4_457 4_457 ?
O8 Na2 I1 29.27(9) 4_457 4_457 ?
O8 Na2 I1 130.41(13) . 4_457 ?
O8 Na2 Na2 115.63(14) 4_457 4_557 ?
O8 Na2 Na2 43.49(10) . 4_557 ?
O8 Na2 Na2 158.41(16) . 4_457 ?
O8 Na2 Na2 41.33(10) 4_457 4_457 ?
O8 Na2 Na3 119.89(14) . 4_457 ?
O8 Na2 Na3 111.73(13) 4_457 . ?
O8 Na2 Na3 66.12(12) . . ?
O8 Na2 Na3 59.16(11) 4_457 4_457 ?
O8 Na2 Na4 141.24(13) 4_457 4_457 ?
O8 Na2 Na4 39.78(11) . 4_457 ?
O8 Na2 O8 158.82(16) . 4_457 ?
O8 Na2 O14 80.33(15) . . ?
O8 Na2 O14 81.64(15) 4_457 . ?
O10 Na2 I1 113.32(14) . 4_457 ?
O10 Na2 Na2 107.05(15) . 4_557 ?
O10 Na2 Na2 83.01(13) . 4_457 ?
O10 Na2 Na3 137.89(14) . 4_457 ?
O10 Na2 Na3 42.57(11) . . ?
O10 Na2 Na4 124.91(14) . 4_457 ?
O10 Na2 O8 98.27(17) . . ?
O10 Na2 O8 91.71(17) . 4_457 ?
O10 Na2 O12 167.1(2) . 4_557 ?
O10 Na2 O14 99.86(17) . 4_457 ?
O10 Na2 O14 86.75(17) . . ?
O12 Na2 I1 53.90(10) 4_557 4_457 ?
O12 Na2 Na2 92.34(14) 4_557 4_457 ?
O12 Na2 Na2 73.05(13) 4_557 4_557 ?
O12 Na2 Na3 136.30(14) 4_557 . ?
O12 Na2 Na3 39.70(11) 4_557 4_457 ?
O12 Na2 Na4 67.62(12) 4_557 4_457 ?
O12 Na2 O8 77.01(15) 4_557 4_457 ?
O12 Na2 O8 90.50(16) 4_557 . ?
O12 Na2 O14 85.36(16) 4_557 . ?
O14 Na2 I1 65.18(12) . 4_457 ?
O14 Na2 I1 97.15(13) 4_457 4_457 ?
O14 Na2 Na2 44.57(11) 4_457 4_457 ?
O14 Na2 Na2 146.94(17) 4_457 4_557 ?
O14 Na2 Na2 121.23(15) . 4_457 ?
O14 Na2 Na2 40.90(11) . 4_557 ?
O14 Na2 Na3 137.73(15) 4_457 . ?
O14 Na2 Na3 55.73(12) . . ?
O14 Na2 Na3 50.14(13) 4_457 4_457 ?
O14 Na2 Na3 114.91(13) . 4_457 ?
O14 Na2 Na4 79.94(13) 4_457 4_457 ?
O14 Na2 Na4 109.83(12) . 4_457 ?
O14 Na2 O8 114.54(17) 4_457 . ?
O14 Na2 O8 81.74(16) 4_457 4_457 ?
O14 Na2 O12 84.95(17) 4_457 4_557 ?
O14 Na2 O14 162.28(14) 4_457 . ?
I1 Na3 Na1 62.53(5) . 3_756 ?
I1 Na3 Na2 70.51(6) . . ?
I1 Na3 Na6 80.91(6) . 3_656 ?
Se2 Na3 I1 118.99(8) . . ?
Se2 Na3 Se3 108.95(6) . . ?
Se2 Na3 Na1 150.29(9) . 3_756 ?
Se2 Na3 Na2 72.04(7) . . ?
Se2 Na3 Na6 147.43(9) . 3_656 ?
Se3 Na3 I1 128.22(7) . . ?
Se3 Na3 Na1 66.24(6) . 3_756 ?
Se3 Na3 Na2 147.56(9) . . ?
Se3 Na3 Na6 67.78(7) . 3_656 ?
Na2 Na3 Na1 128.65(8) . 3_756 ?
Na2 Na3 Na6 93.72(8) . 3_656 ?
Na6 Na3 Na1 60.41(7) 3_656 3_756 ?
O1 Na3 I1 101.13(11) . . ?
O1 Na3 Se2 138.06(12) . . ?
O1 Na3 Se3 29.14(9) . . ?
O1 Na3 Na1 43.69(10) . 3_756 ?
O1 Na3 Na2 138.20(13) . . ?
O1 Na3 Na6 44.77(10) . 3_656 ?
O1 Na3 O14 168.16(15) . . ?
O7 Na3 I1 146.52(14) . . ?
O7 Na3 Se2 29.67(10) . . ?
O7 Na3 Se3 79.31(11) . . ?
O7 Na3 Na1 134.67(14) . 3_756 ?
O7 Na3 Na2 96.20(13) . . ?
O7 Na3 Na6 131.67(15) . 3_656 ?
O7 Na3 O1 108.40(16) . . ?
O7 Na3 O12 97.48(16) . 1_655 ?
O7 Na3 O13 175.49(18) . . ?
O7 Na3 O14 60.09(14) . . ?
O10 Na3 I1 93.86(12) . . ?
O10 Na3 Se2 89.00(14) . . ?
O10 Na3 Se3 105.84(13) . . ?
O10 Na3 Na1 120.69(14) . 3_756 ?
O10 Na3 Na2 42.19(12) . . ?
O10 Na3 Na6 62.65(13) . 3_656 ?
O10 Na3 O1 100.66(17) . . ?
O10 Na3 O7 95.82(17) . . ?
O10 Na3 O12 137.81(17) . 1_655 ?
O10 Na3 O13 87.89(16) . . ?
O10 Na3 O14 78.95(16) . . ?
O12 Na3 I1 55.73(10) 1_655 . ?
O12 Na3 Se2 83.37(11) 1_655 . ?
O12 Na3 Se3 115.90(12) 1_655 . ?
O12 Na3 Na1 73.96(11) 1_655 3_756 ?
O12 Na3 Na2 96.51(13) 1_655 . ?
O12 Na3 Na6 128.15(13) 1_655 3_656 ?
O12 Na3 O1 112.57(16) 1_655 . ?
O12 Na3 O14 73.62(14) 1_655 . ?
O13 Na3 I1 30.10(10) . . ?
O13 Na3 Se2 148.36(15) . . ?
O13 Na3 Se3 102.18(13) . . ?
O13 Na3 Na1 43.90(11) . 3_756 ?
O13 Na3 Na2 84.82(12) . . ?
O13 Na3 Na6 52.50(11) . 3_656 ?
O13 Na3 O1 73.31(14) . . ?
O13 Na3 O12 78.02(14) . 1_655 ?
O13 Na3 O14 118.39(16) . . ?
O14 Na3 I1 90.70(11) . . ?
O14 Na3 Se2 30.53(8) . . ?
O14 Na3 Se3 139.38(11) . . ?
O14 Na3 Na1 146.06(12) . 3_756 ?
O14 Na3 Na2 46.93(10) . . ?
O14 Na3 Na6 139.77(13) . 3_656 ?
I1 Na4 Se1 106.19(6) 4_557 1_655 ?
I1 Na4 Na1 163.13(8) 4_557 . ?
Se3 Na4 I1 122.57(7) 3_746 4_557 ?
Se3 Na4 Se1 128.70(7) 3_746 1_655 ?
Se3 Na4 Na1 69.92(6) 3_746 . ?
Se3 Na4 Na5 69.37(6) 3_746 2_655 ?
Na1 Na4 Se1 66.59(6) . 1_655 ?
Na5 Na4 I1 76.11(6) 2_655 4_557 ?
Na5 Na4 Se1 143.99(8) 2_655 1_655 ?
Na5 Na4 Na1 100.61(8) 2_655 . ?
O1 Na4 I1 149.68(12) 3_746 4_557 ?
O1 Na4 Se1 97.86(10) 3_746 1_655 ?
O1 Na4 Se3 30.85(9) 3_746 3_746 ?
O1 Na4 Na1 46.25(10) 3_746 . ?
O1 Na4 Na5 95.16(12) 3_746 2_655 ?
O1 Na4 O3 124.66(14) 3_746 4_557 ?
O3 Na4 I1 32.74(8) 4_557 4_557 ?
O3 Na4 Se1 137.23(11) 4_557 1_655 ?
O3 Na4 Se3 93.94(10) 4_557 3_746 ?
O3 Na4 Na1 146.90(11) 4_557 . ?
O3 Na4 Na5 46.30(9) 4_557 2_655 ?
O4 Na4 I1 130.64(12) 1_655 4_557 ?
O4 Na4 Se1 26.10(9) 1_655 1_655 ?
O4 Na4 Se3 102.60(11) 1_655 3_746 ?
O4 Na4 Na1 46.45(11) 1_655 . ?
O4 Na4 Na5 144.53(13) 1_655 2_655 ?
O4 Na4 O1 71.76(13) 1_655 3_746 ?
O4 Na4 O3 163.02(15) 1_655 4_557 ?
O4 Na4 O6 132.82(15) 1_655 3_746 ?
O4 Na4 O8 102.60(15) 1_655 4_557 ?
O6 Na4 I1 94.52(11) 3_746 4_557 ?
O6 Na4 Se1 158.85(12) 3_746 1_655 ?
O6 Na4 Se3 30.32(9) 3_746 3_746 ?
O6 Na4 Na1 94.53(11) 3_746 . ?
O6 Na4 Na5 45.20(10) 3_746 2_655 ?
O6 Na4 O1 61.15(13) 3_746 3_746 ?
O6 Na4 O3 63.93(12) 3_746 4_557 ?
O8 Na4 I1 32.17(9) 4_557 4_557 ?
O8 Na4 Se1 76.62(10) 4_557 1_655 ?
O8 Na4 Se3 154.26(12) 4_557 3_746 ?
O8 Na4 Na1 133.52(12) 4_557 . ?
O8 Na4 Na5 92.64(12) 4_557 2_655 ?
O8 Na4 O1 172.03(16) 4_557 3_746 ?
O8 Na4 O3 60.61(13) 4_557 4_557 ?
O8 Na4 O6 124.53(15) 4_557 3_746 ?
O11 Na4 I1 65.63(14) 1_655 4_557 ?
O11 Na4 Se1 109.28(12) 1_655 1_655 ?
O11 Na4 Se3 80.08(13) 1_655 3_746 ?
O11 Na4 Na1 130.67(16) 1_655 . ?
O11 Na4 Na5 104.29(13) 1_655 2_655 ?
O11 Na4 O1 89.34(17) 1_655 3_746 ?
O11 Na4 O3 70.56(15) 1_655 4_557 ?
O11 Na4 O4 108.25(17) 1_655 1_655 ?
O11 Na4 O6 75.12(15) 1_655 3_746 ?
O11 Na4 O8 87.14(17) 1_655 4_557 ?
O15 Na4 I1 106.96(15) . 4_557 ?
O15 Na4 Se1 101.51(13) . 1_655 ?
O15 Na4 Se3 80.05(13) . 3_746 ?
O15 Na4 Na1 61.78(14) . . ?
O15 Na4 Na5 46.28(12) . 2_655 ?
O15 Na4 O1 85.51(18) . 3_746 ?
O15 Na4 O3 87.61(16) . 4_557 ?
O15 Na4 O4 98.91(17) . 1_655 ?
O15 Na4 O6 75.82(15) . 3_746 ?
O15 Na4 O8 101.12(18) . 4_557 ?
O15 Na4 O11 149.20(16) . 1_655 ?
I1 Na5 Na5 69.40(7) 2_664 4_556 ?
I1 Na5 Na5 92.70(9) 2_664 4_456 ?
Se3 Na5 I1 107.65(6) . 2_664 ?
Se3 Na5 Na5 125.09(12) . 4_456 ?
Se3 Na5 Na5 62.62(7) . 4_556 ?
Na4 Na5 I1 116.90(8) 2_654 2_664 ?
Na4 Na5 Se3 134.62(8) 2_654 . ?
Na4 Na5 Na5 62.77(7) 2_654 4_456 ?
Na4 Na5 Na5 125.67(12) 2_654 4_556 ?
Na4 Na5 Na7 100.46(8) 2_654 . ?
Na5 Na5 Na5 162.06(14) 4_556 4_456 ?
Na7 Na5 I1 121.65(9) . 2_664 ?
Na7 Na5 Se3 60.23(6) . . ?
Na7 Na5 Na5 65.59(8) . 4_456 ?
Na7 Na5 Na5 122.26(12) . 4_556 ?
O3 Na5 I1 134.62(13) 3_646 2_664 ?
O3 Na5 I1 27.69(9) 2_664 2_664 ?
O3 Na5 Se3 95.88(12) 3_646 . ?
O3 Na5 Se3 95.28(11) 2_664 . ?
O3 Na5 Na4 58.52(11) 3_646 2_654 ?
O3 Na5 Na4 120.32(14) 2_664 2_654 ?
O3 Na5 Na5 43.13(10) 2_664 4_556 ?
O3 Na5 Na5 119.38(14) 2_664 4_456 ?
O3 Na5 Na5 42.93(10) 3_646 4_456 ?
O3 Na5 Na5 154.10(16) 3_646 4_556 ?
O3 Na5 Na7 136.80(14) 2_664 . ?
O3 Na5 Na7 42.33(11) 3_646 . ?
O3 Na5 O3 162.14(16) 2_664 3_646 ?
O6 Na5 I1 92.63(11) . 2_664 ?
O6 Na5 I1 72.79(11) 4_456 2_664 ?
O6 Na5 Se3 22.66(10) . . ?
O6 Na5 Se3 163.88(14) 4_456 . ?
O6 Na5 Na4 141.12(14) . 2_654 ?
O6 Na5 Na4 50.73(11) 4_456 2_654 ?
O6 Na5 Na5 129.79(16) 4_456 4_556 ?
O6 Na5 Na5 40.04(11) . 4_556 ?
O6 Na5 Na5 39.74(11) 4_456 4_456 ?
O6 Na5 Na5 145.13(18) . 4_456 ?
O6 Na5 Na7 105.30(13) 4_456 . ?
O6 Na5 Na7 82.42(13) . . ?
O6 Na5 O3 74.36(15) 4_456 3_646 ?
O6 Na5 O3 118.07(17) . 3_646 ?
O6 Na5 O3 74.78(15) . 2_664 ?
O6 Na5 O3 91.46(15) 4_456 2_664 ?
O6 Na5 O6 165.42(13) . 4_456 ?
O6 Na5 O11 94.58(16) 4_456 3_656 ?
O6 Na5 O11 78.05(16) . 3_656 ?
O6 Na5 O15 105.92(17) . 2_654 ?
O6 Na5 O15 78.55(16) 4_456 2_654 ?
O11 Na5 I1 60.56(13) 3_656 2_664 ?
O11 Na5 Se3 72.65(13) 3_656 . ?
O11 Na5 Na4 137.50(14) 3_656 2_654 ?
O11 Na5 Na5 94.50(14) 3_656 4_556 ?
O11 Na5 Na5 74.80(14) 3_656 4_456 ?
O11 Na5 Na7 61.57(14) 3_656 . ?
O11 Na5 O3 77.91(16) 3_656 2_664 ?
O11 Na5 O3 92.19(17) 3_656 3_646 ?
O15 Na5 I1 106.10(15) 2_654 2_664 ?
O15 Na5 Se3 115.92(14) 2_654 . ?
O15 Na5 Na4 44.23(11) 2_654 2_654 ?
O15 Na5 Na5 105.58(14) 2_654 4_456 ?
O15 Na5 Na5 81.47(13) 2_654 4_556 ?
O15 Na5 Na7 131.28(15) 2_654 . ?
O15 Na5 O3 97.01(16) 2_654 3_646 ?
O15 Na5 O3 90.58(17) 2_654 2_664 ?
O15 Na5 O11 166.5(2) 2_654 3_656 ?
Se1 Na6 Na1 62.48(6) 3_646 . ?
Se1 Na6 Na1 124.05(9) 3_646 1_455 ?
Se1 Na6 Na4 128.71(8) 3_646 1_455 ?
Se1 Na6 Na7 128.23(9) 3_646 . ?
Na1 Na6 Na1 170.31(12) 1_455 . ?
Na1 Na6 Na4 57.16(6) 1_455 1_455 ?
Na1 Na6 Na7 60.93(7) 1_455 . ?
Na3 Na6 Se1 62.78(6) 3_646 3_646 ?
Na3 Na6 Na1 125.20(10) 3_646 . ?
Na3 Na6 Na1 61.51(7) 3_646 1_455 ?
Na3 Na6 Na4 98.44(8) 3_646 1_455 ?
Na3 Na6 Na7 93.79(8) 3_646 . ?
Na4 Na6 Na1 113.36(9) 1_455 . ?
Na4 Na6 Na7 98.38(8) 1_455 . ?
Na7 Na6 Na1 122.17(9) . . ?
O1 Na6 Se1 93.78(13) 3_646 3_646 ?
O1 Na6 Na1 132.58(15) 3_646 . ?
O1 Na6 Na1 44.26(11) 3_646 1_455 ?
O1 Na6 Na3 49.85(12) 3_646 3_646 ?
O1 Na6 Na4 49.06(12) 3_646 1_455 ?
O1 Na6 Na7 104.93(13) 3_646 . ?
O1 Na6 O4 73.43(14) 3_646 . ?
O1 Na6 O5 100.31(16) 3_646 3_646 ?
O1 Na6 O7 117.44(17) 3_646 . ?
O1 Na6 O13 70.18(14) 3_646 3_646 ?
O4 Na6 Se1 166.89(13) . 3_646 ?
O4 Na6 Na1 128.55(14) . . ?
O4 Na6 Na1 44.01(10) . 1_455 ?
O4 Na6 Na3 105.51(12) . 3_646 ?
O4 Na6 Na4 43.80(10) . 1_455 ?
O4 Na6 Na7 55.10(11) . . ?
O4 Na6 O13 78.86(14) . 3_646 ?
O5 Na6 Se1 26.27(9) 3_646 3_646 ?
O5 Na6 Na1 41.39(10) 3_646 . ?
O5 Na6 Na1 141.72(14) 3_646 1_455 ?
O5 Na6 Na3 85.24(12) 3_646 3_646 ?
O5 Na6 Na4 115.48(13) 3_646 1_455 ?
O5 Na6 Na7 145.94(14) 3_646 . ?
O5 Na6 O4 157.05(17) 3_646 . ?
O5 Na6 O13 120.50(16) 3_646 3_646 ?
O7 Na6 Se1 99.94(12) . 3_646 ?
O7 Na6 Na1 41.40(10) . . ?
O7 Na6 Na1 129.31(14) . 1_455 ?
O7 Na6 Na3 153.86(14) . 3_646 ?
O7 Na6 Na4 76.63(12) . 1_455 ?
O7 Na6 Na7 112.27(13) . . ?
O7 Na6 O4 88.80(15) . . ?
O7 Na6 O5 74.33(14) . 3_646 ?
O7 Na6 O13 163.12(17) . 3_646 ?
O9 Na6 Se1 106.81(14) . 3_646 ?
O9 Na6 Na1 100.40(14) . 1_455 ?
O9 Na6 Na1 83.23(13) . . ?
O9 Na6 Na3 114.93(15) . 3_646 ?
O9 Na6 Na4 123.94(16) . 1_455 ?
O9 Na6 Na7 39.47(11) . . ?
O9 Na6 O1 144.19(18) . 3_646 ?
O9 Na6 O4 83.06(16) . . ?
O9 Na6 O5 111.18(17) . 3_646 ?
O9 Na6 O7 88.03(17) . . ?
O9 Na6 O13 79.15(15) . 3_646 ?
O13 Na6 Se1 94.29(11) 3_646 3_646 ?
O13 Na6 Na1 44.48(9) 3_646 1_455 ?
O13 Na6 Na1 145.14(13) 3_646 . ?
O13 Na6 Na3 42.74(9) 3_646 3_646 ?
O13 Na6 Na4 101.42(11) 3_646 1_455 ?
O13 Na6 Na7 51.07(10) 3_646 . ?
I1 Na7 Se1 130.29(10) 3_646 . ?
I1 Na7 Se3 110.89(7) 3_646 . ?
I1 Na7 Na1 63.90(6) 3_646 1_455 ?
I1 Na7 Na5 74.96(7) 3_646 . ?
I1 Na7 Na6 81.72(8) 3_646 . ?
Se1 Na7 Se3 90.05(6) . . ?
Se1 Na7 Na1 66.52(7) . 1_455 ?
Se1 Na7 Na5 148.25(9) . . ?
Se1 Na7 Na6 70.23(7) . . ?
Se3 Na7 Na1 119.32(9) . 1_455 ?
Se3 Na7 Na6 60.36(6) . . ?
Na5 Na7 Se3 60.00(6) . . ?
Na5 Na7 Na1 135.40(10) . 1_455 ?
Na5 Na7 Na6 100.00(9) . . ?
Na6 Na7 Na1 59.10(7) . 1_455 ?
O2 Na7 I1 58.74(11) 1_455 3_646 ?
O2 Na7 Se1 85.87(13) 1_455 . ?
O2 Na7 Se3 159.52(15) 1_455 . ?
O2 Na7 Na1 41.16(11) 1_455 1_455 ?
O2 Na7 Na5 125.87(14) 1_455 . ?
O2 Na7 Na6 99.49(13) 1_455 . ?
O2 Na7 O4 76.42(15) 1_455 . ?
O2 Na7 O13 65.01(13) 1_455 3_646 ?
O3 Na7 I1 33.72(10) 3_646 3_646 ?
O3 Na7 Se1 164.01(16) 3_646 . ?
O3 Na7 Se3 97.76(12) 3_646 . ?
O3 Na7 Na1 97.50(13) 3_646 1_455 ?
O3 Na7 Na5 44.78(11) 3_646 . ?
O3 Na7 Na6 101.56(14) 3_646 . ?
O3 Na7 O2 81.95(15) 3_646 1_455 ?
O3 Na7 O4 134.92(17) 3_646 . ?
O3 Na7 O13 63.37(14) 3_646 3_646 ?
O4 Na7 I1 102.40(12) . 3_646 ?
O4 Na7 Se1 30.56(8) . . ?
O4 Na7 Se3 89.95(11) . . ?
O4 Na7 Na1 42.55(9) . 1_455 ?
O4 Na7 Na5 144.68(13) . . ?
O4 Na7 Na6 45.65(10) . . ?
O5 Na7 I1 150.59(15) . 3_646 ?
O5 Na7 Se1 29.20(10) . . ?
O5 Na7 Se3 93.25(13) . . ?
O5 Na7 Na1 90.04(14) . 1_455 ?
O5 Na7 Na5 133.61(15) . . ?
O5 Na7 Na6 96.91(14) . . ?
O5 Na7 O2 92.91(17) . 1_455 ?
O5 Na7 O3 161.4(2) . 3_646 ?
O5 Na7 O4 59.65(13) . . ?
O5 Na7 O9 97.95(18) . . ?
O5 Na7 O13 130.27(18) . 3_646 ?
O9 Na7 I1 98.90(14) . 3_646 ?
O9 Na7 Se1 84.26(14) . . ?
O9 Na7 Se3 21.85(10) . . ?
O9 Na7 Na1 97.85(14) . 1_455 ?
O9 Na7 Na5 71.40(13) . . ?
O9 Na7 Na6 38.75(12) . . ?
O9 Na7 O2 137.70(18) . 1_455 ?
O9 Na7 O3 97.83(17) . 3_646 ?
O9 Na7 O4 74.36(15) . . ?
O9 Na7 O13 77.08(15) . 3_646 ?
O13 Na7 I1 33.96(8) 3_646 3_646 ?
O13 Na7 Se1 102.02(12) 3_646 . ?
O13 Na7 Se3 96.40(10) 3_646 . ?
O13 Na7 Na1 43.49(9) 3_646 1_455 ?
O13 Na7 Na5 92.30(11) 3_646 . ?
O13 Na7 Na6 49.30(10) 3_646 . ?
O13 Na7 O4 71.67(13) 3_646 . ?
Se3 O1 Na1 132.4(2) . 3_756 ?
Se3 O1 Na3 99.29(19) . . ?
Se3 O1 Na4 92.53(18) . 3_756 ?
Se3 O1 Na6 135.0(2) . 3_656 ?
Na1 O1 Na3 88.55(15) 3_756 . ?
Na1 O1 Na4 82.15(14) 3_756 3_756 ?
Na3 O1 Na4 168.06(18) . 3_756 ?
Na6 O1 Na1 92.18(15) 3_656 3_756 ?
Na6 O1 Na3 85.39(15) 3_656 . ?
Na6 O1 Na4 87.50(15) 3_656 3_756 ?
Se3 O2 Na1 138.7(2) . . ?
Se3 O2 Na7 122.7(2) . 1_655 ?
Na1 O2 Na7 96.09(17) . 1_655 ?
I1 O3 Na4 86.25(16) . 4_457 ?
I1 O3 Na5 112.91(18) . 2_665 ?
I1 O3 Na5 145.6(2) . 3_656 ?
I1 O3 Na7 99.57(19) . 3_656 ?
Na5 O3 Na4 83.85(14) 2_665 4_457 ?
Na5 O3 Na4 75.18(13) 3_656 4_457 ?
Na5 O3 Na5 93.94(13) 2_665 3_656 ?
Na7 O3 Na4 165.26(18) 3_656 4_457 ?
Na7 O3 Na5 92.88(16) 3_656 3_656 ?
Na7 O3 Na5 105.94(18) 3_656 2_665 ?
Se1 O4 Na1 131.1(2) . 1_455 ?
Se1 O4 Na4 113.0(2) . 1_455 ?
Se1 O4 Na6 133.0(2) . . ?
Se1 O4 Na7 82.56(16) . . ?
Na1 O4 Na6 88.74(14) 1_455 . ?
Na1 O4 Na7 82.40(14) 1_455 . ?
Na4 O4 Na1 87.20(14) 1_455 1_455 ?
Na4 O4 Na6 89.07(14) 1_455 . ?
Na4 O4 Na7 164.47(18) 1_455 . ?
Na6 O4 Na7 79.24(13) . . ?
Se1 O5 Na1 129.8(2) . 3_656 ?
Se1 O5 Na6 110.9(2) . 3_656 ?
Se1 O5 Na7 107.8(2) . . ?
Na1 O5 Na6 94.77(15) 3_656 3_656 ?
Na7 O5 Na1 105.28(18) . 3_656 ?
Na7 O5 Na6 105.69(18) . 3_656 ?
Se3 O6 Na4 96.58(18) . 3_756 ?
Se3 O6 Na5 123.6(2) . . ?
Se3 O6 Na5 135.9(2) . 4_556 ?
Na5 O6 Na4 94.36(15) . 3_756 ?
Na5 O6 Na4 84.07(14) 4_556 3_756 ?
Na5 O6 Na5 100.22(14) . 4_556 ?
Se2 O7 Na1 110.8(2) . . ?
Se2 O7 Na3 105.60(19) . . ?
Se2 O7 Na6 122.9(2) . . ?
Na1 O7 Na6 95.52(15) . . ?
Na3 O7 Na1 107.72(17) . . ?
Na3 O7 Na6 113.25(18) . . ?
I1 O8 Na2 137.3(2) . . ?
I1 O8 Na2 107.61(18) . 4_557 ?
I1 O8 Na4 100.16(18) . 4_457 ?
Na2 O8 Na2 95.18(14) . 4_557 ?
Na2 O8 Na4 102.03(16) . 4_457 ?
Na4 O8 Na2 115.12(17) 4_457 4_557 ?
Se3 O9 Na6 131.1(2) . . ?
Se3 O9 Na7 126.2(2) . . ?
Na6 O9 Na7 101.78(17) . . ?
Se1 O10 Na2 128.3(2) . . ?
Se1 O10 Na3 130.3(2) . . ?
Na2 O10 Na3 95.24(17) . . ?
Se2 O11 Na4 122.7(2) . 1_455 ?
Se2 O11 Na5 138.2(2) . 3_646 ?
Na4 O11 Na5 97.84(17) 1_455 3_646 ?
Se1 O12 Na2 133.3(2) . 4_457 ?
Se1 O12 Na3 117.5(2) . 1_455 ?
Na2 O12 Na3 101.92(17) 4_457 1_455 ?
I1 O13 Na1 114.22(17) . 3_756 ?
I1 O13 Na3 108.97(18) . . ?
I1 O13 Na6 154.5(2) . 3_656 ?
I1 O13 Na7 84.96(14) . 3_656 ?
Na1 O13 Na6 84.77(13) 3_756 3_656 ?
Na1 O13 Na7 85.20(14) 3_756 3_656 ?
Na3 O13 Na1 95.13(16) . 3_756 ?
Na3 O13 Na6 84.76(14) . 3_656 ?
Na3 O13 Na7 164.31(17) . 3_656 ?
Na6 O13 Na7 79.64(13) 3_656 3_656 ?
Se2 O14 Na2 135.3(2) . . ?
Se2 O14 Na2 126.4(2) . 4_557 ?
Se2 O14 Na3 84.47(18) . . ?
Na2 O14 Na2 94.53(14) 4_557 . ?
Na2 O14 Na3 90.58(16) 4_557 . ?
Na2 O14 Na3 77.34(14) . . ?
Se2 O15 Na4 134.7(2) . . ?
Se2 O15 Na5 126.9(2) . 2_655 ?
Na4 O15 Na5 89.49(16) . 2_655 ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na1 I1 O3 Na4 171.31(6) 3_756 . . 4_457 ?
Na1 I1 O3 Na5 -106.99(17) 3_756 . . 2_665 ?
Na1 I1 O3 Na5 114.6(4) 3_756 . . 3_656 ?
Na1 I1 O3 Na7 4.95(18) 3_756 . . 3_656 ?
Na1 I1 O8 Na2 75.8(2) 3_756 . . 4_557 ?
Na1 I1 O8 Na2 -43.1(4) 3_756 . . . ?
Na1 I1 O8 Na4 -163.59(8) 3_756 . . 4_457 ?
Na1 I1 O13 Na3 105.0(2) 3_756 . . . ?
Na1 I1 O13 Na6 -135.3(6) 3_756 . . 3_656 ?
Na1 I1 O13 Na7 -82.43(17) 3_756 . . 3_656 ?
Na1 Se2 O7 Na3 -116.4(3) . . . . ?
Na1 Se2 O7 Na6 111.6(3) . . . . ?
Na1 Se2 O11 Na4 -99.3(3) . . . 1_455 ?
Na1 Se2 O11 Na5 96.4(4) . . . 3_646 ?
Na1 Se2 O14 Na2 -47.4(4) . . . 4_557 ?
Na1 Se2 O14 Na2 104.9(3) . . . . ?
Na1 Se2 O14 Na3 39.21(19) . . . . ?
Na1 Se2 O15 Na4 66.3(3) . . . . ?
Na1 Se2 O15 Na5 -156.9(4) . . . 2_655 ?
Na2 I1 O3 Na4 3.7(2) 4_557 . . 4_457 ?
Na2 I1 O3 Na5 -53.1(5) 4_557 . . 3_656 ?
Na2 I1 O3 Na5 85.4(2) 4_557 . . 2_665 ?
Na2 I1 O3 Na7 -162.70(10) 4_557 . . 3_656 ?
Na2 I1 O8 Na2 -118.9(4) 4_557 . . . ?
Na2 I1 O8 Na4 120.6(2) 4_557 . . 4_457 ?
Na2 I1 O13 Na1 -103.51(16) 4_557 . . 3_756 ?
Na2 I1 O13 Na3 1.47(19) 4_557 . . . ?
Na2 I1 O13 Na6 121.2(4) 4_557 . . 3_656 ?
Na2 I1 O13 Na7 174.07(7) 4_557 . . 3_656 ?
Na3 I1 O3 Na4 102.79(14) . . . 4_457 ?
Na3 I1 O3 Na5 46.1(5) . . . 3_656 ?
Na3 I1 O3 Na5 -175.51(10) . . . 2_665 ?
Na3 I1 O3 Na7 -63.6(2) . . . 3_656 ?
Na3 I1 O8 Na2 74.84(15) . . . 4_557 ?
Na3 I1 O8 Na2 -44.1(3) . . . . ?
Na3 I1 O8 Na4 -164.53(16) . . . 4_457 ?
Na3 I1 O13 Na1 -105.0(2) . . . 3_756 ?
Na3 I1 O13 Na6 119.8(5) . . . 3_656 ?
Na3 I1 O13 Na7 172.6(2) . . . 3_656 ?
Na3 Se2 O7 Na1 116.4(3) . . . . ?
Na3 Se2 O7 Na6 -132.0(3) . . . . ?
Na3 Se2 O11 Na4 -7.7(4) . . . 1_455 ?
Na3 Se2 O11 Na5 -172.1(3) . . . 3_646 ?
Na3 Se2 O14 Na2 65.7(3) . . . . ?
Na3 Se2 O14 Na2 -86.6(3) . . . 4_557 ?
Na3 Se2 O15 Na4 18.7(5) . . . . ?
Na3 Se2 O15 Na5 155.5(2) . . . 2_655 ?
Na3 Se3 O1 Na1 96.6(3) . . . 3_756 ?
Na3 Se3 O1 Na4 178.3(2) . . . 3_756 ?
Na3 Se3 O1 Na6 -92.8(3) . . . 3_656 ?
Na3 Se3 O2 Na1 55.7(3) . . . . ?
Na3 Se3 O2 Na7 -101.4(2) . . . 1_655 ?
Na3 Se3 O6 Na4 -13.3(5) . . . 3_756 ?
Na3 Se3 O6 Na5 75.0(6) . . . 4_556 ?
Na3 Se3 O6 Na5 -113.0(4) . . . . ?
Na3 Se3 O9 Na6 -63.4(3) . . . . ?
Na3 Se3 O9 Na7 103.5(3) . . . . ?
Na4 I1 O3 Na5 -56.7(3) 4_457 . . 3_656 ?
Na4 I1 O3 Na5 81.70(19) 4_457 . . 2_665 ?
Na4 I1 O3 Na7 -166.4(2) 4_457 . . 3_656 ?
Na4 I1 O8 Na2 -120.6(2) 4_457 . . 4_557 ?
Na4 I1 O8 Na2 120.4(4) 4_457 . . . ?
Na4 I1 O13 Na1 169.42(9) 4_457 . . 3_756 ?
Na4 I1 O13 Na3 -85.6(2) 4_457 . . . ?
Na4 I1 O13 Na6 34.1(5) 4_457 . . 3_656 ?
Na4 I1 O13 Na7 86.99(15) 4_457 . . 3_656 ?
Na4 Se1 O4 Na1 107.4(4) 1_455 . . 1_455 ?
Na4 Se1 O4 Na6 -111.8(4) 1_455 . . . ?
Na4 Se1 O4 Na7 -179.5(2) 1_455 . . . ?
Na4 Se1 O5 Na1 117.2(3) 1_455 . . 3_656 ?
Na4 Se1 O5 Na6 -127.0(2) 1_455 . . 3_656 ?
Na4 Se1 O5 Na7 -11.7(4) 1_455 . . . ?
Na4 Se1 O10 Na2 -57.3(3) 1_455 . . . ?
Na4 Se1 O10 Na3 88.0(3) 1_455 . . . ?
Na4 Se1 O12 Na2 42.7(3) 1_455 . . 4_457 ?
Na4 Se1 O12 Na3 -101.50(19) 1_455 . . 1_455 ?
Na4 Se2 O7 Na1 -144.04(17) 1_455 . . . ?
Na4 Se2 O7 Na3 99.60(17) 1_455 . . . ?
Na4 Se2 O7 Na6 -32.4(2) 1_455 . . . ?
Na4 Se2 O11 Na5 -164.3(7) 1_455 . . 3_646 ?
Na4 Se2 O14 Na2 179.3(3) 1_455 . . 4_557 ?
Na4 Se2 O14 Na2 -28.3(3) 1_455 . . . ?
Na4 Se2 O14 Na3 -94.05(9) 1_455 . . . ?
Na4 Se2 O15 Na4 175.62(19) 1_455 . . . ?
Na4 Se2 O15 Na5 -47.6(5) 1_455 . . 2_655 ?
Na4 Se3 O1 Na1 -81.7(3) 3_756 . . 3_756 ?
Na4 Se3 O1 Na3 -178.3(2) 3_756 . . . ?
Na4 Se3 O1 Na6 89.0(3) 3_756 . . 3_656 ?
Na4 Se3 O2 Na1 159.4(2) 3_756 . . . ?
Na4 Se3 O2 Na7 2.3(3) 3_756 . . 1_655 ?
Na4 Se3 O6 Na5 -99.7(3) 3_756 . . . ?
Na4 Se3 O6 Na5 88.3(3) 3_756 . . 4_556 ?
Na4 Se3 O9 Na6 -170.6(2) 3_756 . . . ?
Na4 Se3 O9 Na7 -3.7(4) 3_756 . . . ?
Na5 I1 O3 Na4 -81.70(19) 2_665 . . 4_457 ?
Na5 I1 O3 Na5 -138.4(5) 2_665 . . 3_656 ?
Na5 I1 O3 Na7 111.9(2) 2_665 . . 3_656 ?
Na5 I1 O8 Na2 125.3(3) 2_665 . . . ?
Na5 I1 O8 Na2 -115.81(14) 2_665 . . 4_557 ?
Na5 I1 O8 Na4 4.81(17) 2_665 . . 4_457 ?
Na5 I1 O13 Na1 82.1(2) 2_665 . . 3_756 ?
Na5 I1 O13 Na3 -172.88(9) 2_665 . . . ?
Na5 I1 O13 Na6 -53.1(5) 2_665 . . 3_656 ?
Na5 I1 O13 Na7 -0.28(18) 2_665 . . 3_656 ?
Na5 Se3 O1 Na1 -115.2(3) . . . 3_756 ?
Na5 Se3 O1 Na3 148.23(10) . . . . ?
Na5 Se3 O1 Na4 -33.51(17) . . . 3_756 ?
Na5 Se3 O1 Na6 55.5(4) . . . 3_656 ?
Na5 Se3 O2 Na1 -113.5(3) . . . . ?
Na5 Se3 O2 Na7 89.4(3) . . . 1_655 ?
Na5 Se3 O6 Na4 99.7(3) . . . 3_756 ?
Na5 Se3 O6 Na5 -172.0(5) . . . 4_556 ?
Na5 Se3 O9 Na6 140.8(3) . . . . ?
Na5 Se3 O9 Na7 -52.3(3) . . . . ?
Na6 Se1 O4 Na1 -113.8(2) 3_656 . . 1_455 ?
Na6 Se1 O4 Na4 138.77(14) 3_656 . . 1_455 ?
Na6 Se1 O4 Na6 27.0(4) 3_656 . . . ?
Na6 Se1 O4 Na7 -40.73(18) 3_656 . . . ?
Na6 Se1 O5 Na1 -115.8(3) 3_656 . . 3_656 ?
Na6 Se1 O5 Na7 115.3(3) 3_656 . . . ?
Na6 Se1 O10 Na2 145.5(3) 3_656 . . . ?
Na6 Se1 O10 Na3 -69.2(3) 3_656 . . . ?
Na6 Se1 O12 Na2 -119.1(3) 3_656 . . 4_457 ?
Na6 Se1 O12 Na3 96.7(2) 3_656 . . 1_455 ?
Na7 I1 O3 Na4 166.4(2) 3_656 . . 4_457 ?
Na7 I1 O3 Na5 -111.9(2) 3_656 . . 2_665 ?
Na7 I1 O3 Na5 109.6(4) 3_656 . . 3_656 ?
Na7 I1 O8 Na2 164.76(11) 3_656 . . 4_557 ?
Na7 I1 O8 Na2 45.8(4) 3_656 . . . ?
Na7 I1 O8 Na4 -74.6(2) 3_656 . . 4_457 ?
Na7 I1 O13 Na1 82.43(17) 3_656 . . 3_756 ?
Na7 I1 O13 Na3 -172.6(2) 3_656 . . . ?
Na7 I1 O13 Na6 -52.8(4) 3_656 . . 3_656 ?
Na7 Se1 O4 Na1 -73.1(2) . . . 1_455 ?
Na7 Se1 O4 Na4 179.5(2) . . . 1_455 ?
Na7 Se1 O4 Na6 67.7(3) . . . . ?
Na7 Se1 O5 Na1 128.9(4) . . . 3_656 ?
Na7 Se1 O5 Na6 -115.3(3) . . . 3_656 ?
Na7 Se1 O10 Na2 -168.3(2) . . . . ?
Na7 Se1 O10 Na3 -22.9(4) . . . . ?
Na7 Se1 O12 Na2 150.8(2) . . . 4_457 ?
Na7 Se1 O12 Na3 6.6(3) . . . 1_455 ?
Na7 Se3 O1 Na1 -172.2(3) . . . 3_756 ?
Na7 Se3 O1 Na3 91.19(14) . . . . ?
Na7 Se3 O1 Na4 -90.56(12) . . . 3_756 ?
Na7 Se3 O1 Na6 -1.6(3) . . . 3_656 ?
Na7 Se3 O2 Na1 -19.7(5) . . . . ?
Na7 Se3 O2 Na7 -176.73(14) . . . 1_655 ?
Na7 Se3 O6 Na4 88.76(13) . . . 3_756 ?
Na7 Se3 O6 Na5 -10.9(2) . . . . ?
Na7 Se3 O6 Na5 177.0(3) . . . 4_556 ?
Na7 Se3 O9 Na6 -166.9(6) . . . . ?
O1 Se3 O2 Na1 97.7(4) . . . . ?
O1 Se3 O2 Na7 -59.4(3) . . . 1_655 ?
O1 Se3 O6 Na4 -2.8(2) . . . 3_756 ?
O1 Se3 O6 Na5 85.5(3) . . . 4_556 ?
O1 Se3 O6 Na5 -102.5(3) . . . . ?
O1 Se3 O9 Na6 -108.8(3) . . . . ?
O1 Se3 O9 Na7 58.1(3) . . . . ?
O2 Se3 O1 Na1 40.1(4) . . . 3_756 ?
O2 Se3 O1 Na3 -56.5(2) . . . . ?
O2 Se3 O1 Na4 121.73(19) . . . 3_756 ?
O2 Se3 O1 Na6 -149.3(3) . . . 3_656 ?
O2 Se3 O6 Na4 -121.46(19) . . . 3_756 ?
O2 Se3 O6 Na5 138.8(2) . . . . ?
O2 Se3 O6 Na5 -33.2(4) . . . 4_556 ?
O2 Se3 O9 Na6 10.6(4) . . . . ?
O2 Se3 O9 Na7 177.5(3) . . . . ?
O3 I1 O8 Na2 -155.23(18) . . . 4_557 ?
O3 I1 O8 Na2 85.8(3) . . . . ?
O3 I1 O8 Na4 -34.61(19) . . . 4_457 ?
O3 I1 O13 Na1 110.0(2) . . . 3_756 ?
O3 I1 O13 Na3 -145.03(19) . . . . ?
O3 I1 O13 Na6 -25.3(5) . . . 3_656 ?
O3 I1 O13 Na7 27.57(16) . . . 3_656 ?
O4 Se1 O5 Na1 122.7(3) . . . 3_656 ?
O4 Se1 O5 Na6 -121.5(2) . . . 3_656 ?
O4 Se1 O5 Na7 -6.3(3) . . . . ?
O4 Se1 O10 Na2 -93.9(3) . . . . ?
O4 Se1 O10 Na3 51.5(4) . . . . ?
O4 Se1 O12 Na2 76.1(3) . . . 4_457 ?
O4 Se1 O12 Na3 -68.1(3) . . . 1_455 ?
O5 Se1 O4 Na1 -68.5(3) . . . 1_455 ?
O5 Se1 O4 Na4 -175.9(2) . . . 1_455 ?
O5 Se1 O4 Na6 72.3(3) . . . . ?
O5 Se1 O4 Na7 4.63(19) . . . . ?
O5 Se1 O10 Na2 146.2(3) . . . . ?
O5 Se1 O10 Na3 -68.4(4) . . . . ?
O5 Se1 O12 Na2 -164.4(3) . . . 4_457 ?
O5 Se1 O12 Na3 51.3(3) . . . 1_455 ?
O6 Se3 O1 Na1 -79.0(3) . . . 3_756 ?
O6 Se3 O1 Na3 -175.61(17) . . . . ?
O6 Se3 O1 Na4 2.6(2) . . . 3_756 ?
O6 Se3 O1 Na6 91.6(4) . . . 3_656 ?
O6 Se3 O2 Na1 -142.9(3) . . . . ?
O6 Se3 O2 Na7 60.0(3) . . . 1_655 ?
O6 Se3 O9 Na6 131.3(3) . . . . ?
O6 Se3 O9 Na7 -61.8(3) . . . . ?
O7 Se2 O11 Na4 -54.4(3) . . . 1_455 ?
O7 Se2 O11 Na5 141.3(4) . . . 3_646 ?
O7 Se2 O14 Na2 60.7(4) . . . . ?
O7 Se2 O14 Na2 -91.7(3) . . . 4_557 ?
O7 Se2 O14 Na3 -5.0(2) . . . . ?
O7 Se2 O15 Na4 65.9(4) . . . . ?
O7 Se2 O15 Na5 -157.3(3) . . . 2_655 ?
O8 I1 O3 Na4 28.69(16) . . . 4_457 ?
O8 I1 O3 Na5 110.4(2) . . . 2_665 ?
O8 I1 O3 Na5 -28.0(4) . . . 3_656 ?
O8 I1 O3 Na7 -137.67(18) . . . 3_656 ?
O8 I1 O13 Na1 -147.79(19) . . . 3_756 ?
O8 I1 O13 Na3 -42.8(2) . . . . ?
O8 I1 O13 Na6 76.9(5) . . . 3_656 ?
O8 I1 O13 Na7 129.78(15) . . . 3_656 ?
O9 Se3 O1 Na1 161.0(3) . . . 3_756 ?
O9 Se3 O1 Na3 64.5(2) . . . . ?
O9 Se3 O1 Na4 -117.29(19) . . . 3_756 ?
O9 Se3 O1 Na6 -28.3(4) . . . 3_656 ?
O9 Se3 O2 Na1 -21.9(4) . . . . ?
O9 Se3 O2 Na7 -179.0(3) . . . 1_655 ?
O9 Se3 O6 Na4 116.6(2) . . . 3_756 ?
O9 Se3 O6 Na5 16.9(3) . . . . ?
O9 Se3 O6 Na5 -155.1(3) . . . 4_556 ?
O10 Se1 O4 Na1 172.7(3) . . . 1_455 ?
O10 Se1 O4 Na4 65.2(3) . . . 1_455 ?
O10 Se1 O4 Na6 -46.5(4) . . . . ?
O10 Se1 O4 Na7 -114.25(19) . . . . ?
O10 Se1 O5 Na1 -116.8(3) . . . 3_656 ?
O10 Se1 O5 Na6 -1.0(3) . . . 3_656 ?
O10 Se1 O5 Na7 114.3(2) . . . . ?
O10 Se1 O12 Na2 -45.7(3) . . . 4_457 ?
O10 Se1 O12 Na3 170.1(2) . . . 1_455 ?
O11 Se2 O7 Na1 -116.8(2) . . . . ?
O11 Se2 O7 Na3 126.9(2) . . . . ?
O11 Se2 O7 Na6 -5.1(3) . . . . ?
O11 Se2 O14 Na2 148.3(3) . . . 4_557 ?
O11 Se2 O14 Na2 -59.3(4) . . . . ?
O11 Se2 O14 Na3 -125.02(18) . . . . ?
O11 Se2 O15 Na4 -176.2(4) . . . . ?
O11 Se2 O15 Na5 -39.4(4) . . . 2_655 ?
O12 Se1 O4 Na1 50.7(3) . . . 1_455 ?
O12 Se1 O4 Na4 -56.7(3) . . . 1_455 ?
O12 Se1 O4 Na6 -168.5(3) . . . . ?
O12 Se1 O4 Na7 123.78(18) . . . . ?
O12 Se1 O5 Na1 3.9(3) . . . 3_656 ?
O12 Se1 O5 Na6 119.7(2) . . . 3_656 ?
O12 Se1 O5 Na7 -125.1(2) . . . . ?
O12 Se1 O10 Na2 26.7(4) . . . . ?
O12 Se1 O10 Na3 172.1(3) . . . . ?
O13 I1 O3 Na4 132.54(14) . . . 4_457 ?
O13 I1 O3 Na5 75.8(4) . . . 3_656 ?
O13 I1 O3 Na5 -145.76(19) . . . 2_665 ?
O13 I1 O3 Na7 -33.82(19) . . . 3_656 ?
O13 I1 O8 Na2 -16.1(3) . . . . ?
O13 I1 O8 Na2 102.84(19) . . . 4_557 ?
O13 I1 O8 Na4 -136.54(16) . . . 4_457 ?
O14 Se2 O7 Na1 122.8(2) . . . . ?
O14 Se2 O7 Na3 6.5(3) . . . . ?
O14 Se2 O7 Na6 -125.5(3) . . . . ?
O14 Se2 O11 Na4 65.7(4) . . . 1_455 ?
O14 Se2 O11 Na5 -98.6(4) . . . 3_646 ?
O14 Se2 O15 Na4 -54.5(5) . . . . ?
O14 Se2 O15 Na5 82.3(4) . . . 2_655 ?
O15 Se2 O7 Na1 0.6(3) . . . . ?
O15 Se2 O7 Na3 -115.8(2) . . . . ?
O15 Se2 O7 Na6 112.2(3) . . . . ?
O15 Se2 O11 Na4 -171.1(3) . . . 1_455 ?
O15 Se2 O11 Na5 24.6(5) . . . 3_646 ?
O15 Se2 O14 Na2 27.5(4) . . . 4_557 ?
O15 Se2 O14 Na2 179.9(3) . . . . ?
O15 Se2 O14 Na3 114.2(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.452
_oxdiff_exptl_absorpt_empirical_full_min 0.767
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62481
2 0.37519

