# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_mo_d8v4932_0m
_database_code_depnum_ccdc_archive 'CCDC 2142178'
loop_
_audit_author_name
_audit_author_address
'Maria Storm Thomsen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_audit_creation_date             2022-03-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K5 Na O24 S6 Sm2'
_chemical_formula_sum            'K5 Na O24 S6 Sm2'
_chemical_formula_weight         1095.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.1152(6)
_cell_length_b                   16.1688(10)
_cell_length_c                   7.6393(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.639(2)
_cell_angle_gamma                90
_cell_volume                     1053.63(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    100
_cell_measurement_theta_max      38.631
_cell_measurement_theta_min      2.519
_shelx_estimated_absorpt_T_max   0.639
_shelx_estimated_absorpt_T_min   0.487
_exptl_absorpt_coefficient_mu    7.239
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.8455.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0430
0.00 -1.00 0.00 0.0580
-1.00 0.00 0.00 0.0270
1.00 0.00 0.00 0.0370
0.00 0.00 -1.00 0.0110
0.00 0.00 1.00 0.0330

_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            14727
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.504
_diffrn_reflns_theta_min         2.519
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1707
_reflns_number_total             1815
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.601
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.180
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0168
_refine_ls_restrained_S_all      1.120
_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)+(0.0182P)²+1.3277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0443
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Sm1 Sm 0.500000 0.85727(2) 1.000000 0.00262(5) Uani 1 2 d S T P . .
K1 K 0.22188(6) 0.65638(3) 0.61662(6) 0.00606(9) Uani 1 1 d . . . . .
S1 S 0.09584(8) 0.500000 0.30240(9) 0.00271(12) Uani 1 2 d S T P . .
K2 K 0.500000 0.500000 1.000000 0.0160(2) Uani 1 4 d S T P . .
S2 S 0.62823(6) 0.66563(3) 0.82102(7) 0.00337(9) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.500000 0.500000 0.0039(3) Uani 1 4 d S T P . .
O1 O 0.1443(2) 0.500000 0.1354(3) 0.0056(4) Uani 1 2 d S T P . .
O4 O 0.2303(2) 0.500000 0.4766(3) 0.0051(4) Uani 1 2 d S T P . .
O6 O 0.74927(17) 0.68134(10) 0.7357(2) 0.0057(3) Uani 1 1 d . . . . .
O7 O 0.53961(18) 0.74296(10) 0.8164(2) 0.0073(3) Uani 1 1 d . . . . .
O2 O 0.71612(19) 0.63893(10) 1.0152(2) 0.0075(3) Uani 1 1 d . . . . .
O5 O -0.00098(17) 0.42459(10) 0.2875(2) 0.0046(3) Uani 1 1 d . . . . .
O3 O 0.51755(17) 0.60175(10) 0.7197(2) 0.0062(3) 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
Sm1 S1 3.1628(5) 3_556 ?
Sm1 S1 3.1628(5) 7_566 ?
Sm1 O1 2.6769(11) 3_556 ?
Sm1 O1 2.6769(11) 7_566 ?
Sm1 O6 2.5370(15) 7_667 ?
Sm1 O6 2.5370(15) 8_465 ?
Sm1 O7 2.4229(16) 2_657 ?
Sm1 O7 2.4229(15) . ?
Sm1 O2 2.6315(17) 7_667 ?
Sm1 O2 2.6315(17) 8_465 ?
Sm1 O5 2.4542(15) 3_556 ?
Sm1 O5 2.4542(15) 4_556 ?
K1 S1 3.3957(6) . ?
K1 S2 3.4789(7) . ?
K1 S2 3.5199(7) 8_465 ?
K1 O4 2.7569(10) . ?
K1 O6 2.7594(16) 8_465 ?
K1 O6 2.8241(16) 2_656 ?
K1 O7 3.0864(17) 8_465 ?
K1 O7 3.0921(17) . ?
K1 O2 2.6813(16) 2_657 ?
K1 O5 2.9258(15) 6_565 ?
K1 O5 2.7099(16) 5_566 ?
K1 O3 2.6773(16) . ?
S1 O1 1.490(2) . ?
S1 O4 1.457(2) . ?
S1 O5 1.4859(15) . ?
S1 O5 1.4858(15) 6_565 ?
K2 S2 3.3962(5) . ?
K2 S2 3.3961(5) 5_667 ?
K2 S2 3.3961(5) 6_565 ?
K2 S2 3.3961(5) 2_657 ?
K2 O2 2.9629(17) . ?
K2 O2 2.9630(17) 5_667 ?
K2 O2 2.9630(16) 6_565 ?
K2 O2 2.9630(16) 2_657 ?
K2 O3 2.7490(16) . ?
K2 O3 2.7490(16) 6_565 ?
K2 O3 2.7490(16) 2_657 ?
K2 O3 2.7490(16) 5_667 ?
S2 O6 1.4878(16) . ?
S2 O7 1.4822(16) . ?
S2 O2 1.4802(16) . ?
S2 O3 1.4604(16) . ?
Na1 O4 2.401(2) . ?
Na1 O4 2.401(2) 5_666 ?
Na1 O3 2.3153(15) . ?
Na1 O3 2.3154(15) 5_666 ?
Na1 O3 2.3154(15) 6_565 ?
Na1 O3 2.3154(15) 2_656 ?

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
S1 Sm1 S1 86.282(18) 3_556 7_566 ?
O1 Sm1 S1 28.01(5) 3_556 3_556 ?
O1 Sm1 S1 67.96(4) 7_566 3_556 ?
O1 Sm1 S1 67.96(4) 3_556 7_566 ?
O1 Sm1 S1 28.01(5) 7_566 7_566 ?
O1 Sm1 O1 60.89(8) 3_556 7_566 ?
O6 Sm1 S1 134.45(4) 8_465 3_556 ?
O6 Sm1 S1 134.45(4) 7_667 7_566 ?
O6 Sm1 S1 70.05(4) 8_465 7_566 ?
O6 Sm1 S1 70.05(4) 7_667 3_556 ?
O6 Sm1 O1 73.90(5) 8_465 7_566 ?
O6 Sm1 O1 134.56(5) 7_667 7_566 ?
O6 Sm1 O1 73.90(5) 7_667 3_556 ?
O6 Sm1 O1 134.56(5) 8_465 3_556 ?
O6 Sm1 O6 151.51(7) 8_465 7_667 ?
O6 Sm1 O2 54.33(5) 7_667 7_667 ?
O6 Sm1 O2 54.33(5) 8_465 8_465 ?
O6 Sm1 O2 126.49(5) 7_667 8_465 ?
O6 Sm1 O2 126.49(5) 8_465 7_667 ?
O7 Sm1 S1 101.12(4) . 7_566 ?
O7 Sm1 S1 156.97(4) . 3_556 ?
O7 Sm1 S1 101.12(4) 2_657 3_556 ?
O7 Sm1 S1 156.97(4) 2_657 7_566 ?
O7 Sm1 O1 125.96(6) . 7_566 ?
O7 Sm1 O1 136.73(6) 2_657 7_566 ?
O7 Sm1 O1 125.95(6) 2_657 3_556 ?
O7 Sm1 O1 136.73(6) . 3_556 ?
O7 Sm1 O6 89.81(5) . 7_667 ?
O7 Sm1 O6 89.81(5) 2_657 8_465 ?
O7 Sm1 O6 68.15(5) . 8_465 ?
O7 Sm1 O6 68.15(5) 2_657 7_667 ?
O7 Sm1 O7 80.57(8) . 2_657 ?
O7 Sm1 O2 69.07(5) . 7_667 ?
O7 Sm1 O2 69.07(5) 2_657 8_465 ?
O7 Sm1 O2 113.13(5) . 8_465 ?
O7 Sm1 O2 113.13(5) 2_657 7_667 ?
O7 Sm1 O5 76.82(5) . 4_556 ?
O7 Sm1 O5 154.78(5) . 3_556 ?
O7 Sm1 O5 76.82(5) 2_657 3_556 ?
O7 Sm1 O5 154.78(5) 2_657 4_556 ?
O2 Sm1 S1 88.48(4) 7_667 7_566 ?
O2 Sm1 S1 89.57(4) 8_465 7_566 ?
O2 Sm1 S1 89.57(4) 7_667 3_556 ?
O2 Sm1 S1 88.48(4) 8_465 3_556 ?
O2 Sm1 O1 108.64(6) 8_465 3_556 ?
O2 Sm1 O1 68.91(6) 7_667 3_556 ?
O2 Sm1 O1 108.64(6) 7_667 7_566 ?
O2 Sm1 O1 68.91(6) 8_465 7_566 ?
O2 Sm1 O2 177.32(7) 8_465 7_667 ?
O5 Sm1 S1 27.11(4) 3_556 3_556 ?
O5 Sm1 S1 104.06(4) 3_556 7_566 ?
O5 Sm1 S1 27.11(4) 4_556 7_566 ?
O5 Sm1 S1 104.06(4) 4_556 3_556 ?
O5 Sm1 O1 55.12(6) 3_556 3_556 ?
O5 Sm1 O1 55.12(6) 4_556 7_566 ?
O5 Sm1 O1 78.88(5) 3_556 7_566 ?
O5 Sm1 O1 78.88(6) 4_556 3_556 ?
O5 Sm1 O6 71.54(5) 3_556 7_667 ?
O5 Sm1 O6 71.54(5) 4_556 8_465 ?
O5 Sm1 O6 122.34(5) 4_556 7_667 ?
O5 Sm1 O6 122.34(5) 3_556 8_465 ?
O5 Sm1 O2 68.67(5) 3_556 8_465 ?
O5 Sm1 O2 110.06(5) 3_556 7_667 ?
O5 Sm1 O2 68.67(5) 4_556 7_667 ?
O5 Sm1 O2 110.06(5) 4_556 8_465 ?
O5 Sm1 O5 127.34(7) 3_556 4_556 ?
S1 K1 S2 147.98(2) . 8_465 ?
S1 K1 S2 112.998(19) . . ?
S2 K1 S2 98.747(16) . 8_465 ?
O4 K1 S1 24.72(4) . . ?
O4 K1 S2 92.45(5) . . ?
O4 K1 S2 165.07(5) . 8_465 ?
O4 K1 O6 74.74(5) . 2_656 ?
O4 K1 O6 171.23(6) . 8_465 ?
O4 K1 O7 140.25(5) . 8_465 ?
O4 K1 O7 117.22(5) . . ?
O4 K1 O5 50.37(5) . 6_565 ?
O6 K1 S1 155.48(4) 8_465 . ?
O6 K1 S1 63.56(3) 2_656 . ?
O6 K1 S2 115.12(4) 2_656 8_465 ?
O6 K1 S2 88.83(3) 2_656 . ?
O6 K1 S2 81.54(3) 8_465 . ?
O6 K1 S2 23.68(3) 8_465 8_465 ?
O6 K1 O6 98.64(4) 8_465 2_656 ?
O6 K1 O7 91.15(4) 2_656 . ?
O6 K1 O7 56.40(4) 8_465 . ?
O6 K1 O7 48.51(4) 8_465 8_465 ?
O6 K1 O7 130.02(5) 2_656 8_465 ?
O6 K1 O5 131.57(5) 8_465 6_565 ?
O6 K1 O5 60.97(4) 2_656 6_565 ?
O7 K1 S1 135.29(3) . . ?
O7 K1 S1 129.44(3) 8_465 . ?
O7 K1 S2 115.40(3) 8_465 . ?
O7 K1 S2 24.83(3) 8_465 8_465 ?
O7 K1 S2 75.07(3) . 8_465 ?
O7 K1 S2 25.20(3) . . ?
O7 K1 O7 95.22(3) 8_465 . ?
O2 K1 S1 123.84(4) 2_657 . ?
O2 K1 S2 67.36(4) 2_657 8_465 ?
O2 K1 S2 74.71(4) 2_657 . ?
O2 K1 O4 106.62(5) 2_657 . ?
O2 K1 O6 163.49(5) 2_657 2_656 ?
O2 K1 O6 78.06(5) 2_657 8_465 ?
O2 K1 O7 73.47(5) 2_657 . ?
O2 K1 O7 59.20(5) 2_657 8_465 ?
O2 K1 O5 64.39(5) 2_657 5_566 ?
O2 K1 O5 132.85(5) 2_657 6_565 ?
O5 K1 S1 25.84(3) 6_565 . ?
O5 K1 S1 74.50(3) 5_566 . ?
O5 K1 S2 132.41(4) 5_566 . ?
O5 K1 S2 122.92(3) 6_565 8_465 ?
O5 K1 S2 87.46(4) 5_566 8_465 ?
O5 K1 S2 135.38(3) 6_565 . ?
O5 K1 O4 77.68(6) 5_566 . ?
O5 K1 O6 111.09(5) 5_566 8_465 ?
O5 K1 O6 130.86(5) 5_566 2_656 ?
O5 K1 O7 109.22(4) 6_565 8_465 ?
O5 K1 O7 150.75(4) 6_565 . ?
O5 K1 O7 62.64(4) 5_566 8_465 ?
O5 K1 O7 137.84(4) 5_566 . ?
O5 K1 O5 70.07(5) 5_566 6_565 ?
O3 K1 S1 90.98(4) . . ?
O3 K1 S2 121.04(4) . 8_465 ?
O3 K1 S2 23.07(3) . . ?
O3 K1 O4 69.44(6) . . ?
O3 K1 O6 104.59(5) . 8_465 ?
O3 K1 O6 84.57(5) . 2_656 ?
O3 K1 O7 48.20(5) . . ?
O3 K1 O7 133.63(5) . 8_465 ?
O3 K1 O2 80.71(5) . 2_657 ?
O3 K1 O5 115.29(5) . 6_565 ?
O3 K1 O5 121.86(5) . 5_566 ?
Sm1 S1 Sm1 93.718(18) 3_444 7_566 ?
Sm1 S1 K1 84.868(10) 3_444 6_565 ?
Sm1 S1 K1 175.69(2) 3_444 . ?
Sm1 S1 K1 175.69(2) 7_566 6_565 ?
Sm1 S1 K1 84.867(10) 7_566 . ?
K1 S1 K1 96.25(2) . 6_565 ?
O1 S1 Sm1 57.55(4) . 7_566 ?
O1 S1 Sm1 57.55(4) . 3_444 ?
O1 S1 K1 118.48(5) . 6_565 ?
O1 S1 K1 118.48(5) . . ?
O4 S1 Sm1 126.44(4) . 3_444 ?
O4 S1 Sm1 126.44(4) . 7_566 ?
O4 S1 K1 52.29(3) . . ?
O4 S1 K1 52.29(3) . 6_565 ?
O4 S1 O1 112.00(12) . . ?
O4 S1 O5 110.82(8) . 6_565 ?
O4 S1 O5 110.82(8) . . ?
O5 S1 Sm1 122.63(6) 6_565 3_444 ?
O5 S1 Sm1 122.63(6) . 7_566 ?
O5 S1 Sm1 48.83(6) 6_565 7_566 ?
O5 S1 Sm1 48.83(6) . 3_444 ?
O5 S1 K1 59.13(6) 6_565 . ?
O5 S1 K1 59.13(6) . 6_565 ?
O5 S1 K1 135.15(7) 6_565 6_565 ?
O5 S1 K1 135.15(7) . . ?
O5 S1 O1 106.37(8) . . ?
O5 S1 O1 106.36(8) 6_565 . ?
O5 S1 O5 110.29(12) 6_565 . ?
S2 K2 S2 75.902(18) 2_657 . ?
S2 K2 S2 75.902(18) 6_565 5_667 ?
S2 K2 S2 180.0 5_667 . ?
S2 K2 S2 180.0 6_565 2_657 ?
S2 K2 S2 104.098(18) 2_657 5_667 ?
S2 K2 S2 104.098(18) 6_565 . ?
O2 K2 S2 154.22(3) . 5_667 ?
O2 K2 S2 154.22(3) 5_667 . ?
O2 K2 S2 107.17(3) . 6_565 ?
O2 K2 S2 25.78(3) 5_667 5_667 ?
O2 K2 S2 72.83(3) 2_657 . ?
O2 K2 S2 72.83(3) 6_565 5_667 ?
O2 K2 S2 154.22(3) 2_657 6_565 ?
O2 K2 S2 25.78(3) . . ?
O2 K2 S2 154.22(3) 6_565 2_657 ?
O2 K2 S2 107.17(3) 6_565 . ?
O2 K2 S2 72.83(3) . 2_657 ?
O2 K2 S2 107.17(3) 2_657 5_667 ?
O2 K2 S2 107.17(3) 5_667 2_657 ?
O2 K2 S2 72.83(3) 5_667 6_565 ?
O2 K2 S2 25.78(3) 2_657 2_657 ?
O2 K2 S2 25.78(3) 6_565 6_565 ?
O2 K2 O2 81.40(6) . 2_657 ?
O2 K2 O2 180.0 6_565 2_657 ?
O2 K2 O2 98.60(6) 5_667 2_657 ?
O2 K2 O2 81.40(6) 5_667 6_565 ?
O2 K2 O2 180.0 . 5_667 ?
O2 K2 O2 98.60(6) . 6_565 ?
O3 K2 S2 155.26(3) 5_667 . ?
O3 K2 S2 24.74(3) 5_667 5_667 ?
O3 K2 S2 24.74(3) 2_657 2_657 ?
O3 K2 S2 87.96(3) 6_565 5_667 ?
O3 K2 S2 155.26(3) 2_657 6_565 ?
O3 K2 S2 24.74(3) . . ?
O3 K2 S2 87.96(3) 5_667 6_565 ?
O3 K2 S2 92.04(3) . 6_565 ?
O3 K2 S2 87.96(3) . 2_657 ?
O3 K2 S2 155.26(3) . 5_667 ?
O3 K2 S2 155.26(3) 6_565 2_657 ?
O3 K2 S2 92.04(3) 6_565 . ?
O3 K2 S2 92.04(3) 5_667 2_657 ?
O3 K2 S2 24.74(3) 6_565 6_565 ?
O3 K2 S2 92.04(3) 2_657 5_667 ?
O3 K2 S2 87.96(3) 2_657 . ?
O3 K2 O2 130.06(4) . 5_667 ?
O3 K2 O2 105.30(5) . 6_565 ?
O3 K2 O2 105.30(5) 2_657 5_667 ?
O3 K2 O2 74.70(5) 5_667 6_565 ?
O3 K2 O2 130.06(4) 2_657 6_565 ?
O3 K2 O2 74.70(5) 2_657 . ?
O3 K2 O2 49.94(4) 6_565 6_565 ?
O3 K2 O2 130.06(4) 6_565 2_657 ?
O3 K2 O2 105.30(5) 5_667 2_657 ?
O3 K2 O2 49.94(4) . . ?
O3 K2 O2 49.94(4) 2_657 2_657 ?
O3 K2 O2 130.06(4) 5_667 . ?
O3 K2 O2 49.94(4) 5_667 5_667 ?
O3 K2 O2 74.70(5) . 2_657 ?
O3 K2 O2 74.70(5) 6_565 5_667 ?
O3 K2 O2 105.30(5) 6_565 . ?
O3 K2 O3 73.52(7) 2_657 5_667 ?
O3 K2 O3 180.0 6_565 2_657 ?
O3 K2 O3 106.48(7) . 2_657 ?
O3 K2 O3 73.52(7) . 6_565 ?
O3 K2 O3 180.0 . 5_667 ?
O3 K2 O3 106.48(7) 6_565 5_667 ?
Sm1 S2 K1 170.82(2) 7_667 . ?
Sm1 S2 K1 84.155(14) 7_667 8_565 ?
Sm1 S2 K2 101.526(14) 7_667 . ?
K1 S2 K1 102.848(17) . 8_565 ?
K2 S2 K1 71.563(13) . . ?
K2 S2 K1 174.291(18) . 8_565 ?
O6 S2 Sm1 50.89(6) . 7_667 ?
O6 S2 K1 130.35(6) . . ?
O6 S2 K1 48.15(6) . 8_565 ?
O6 S2 K2 136.44(7) . . ?
O7 S2 Sm1 126.47(7) . 7_667 ?
O7 S2 K1 62.65(6) . . ?
O7 S2 K1 60.99(7) . 8_565 ?
O7 S2 K2 114.38(7) . . ?
O7 S2 O6 109.12(9) . . ?
O2 S2 Sm1 54.55(7) . 7_667 ?
O2 S2 K1 123.49(7) . . ?
O2 S2 K1 123.56(7) . 8_565 ?
O2 S2 K2 60.53(7) . . ?
O2 S2 O6 105.41(9) . . ?
O2 S2 O7 111.58(9) . . ?
O3 S2 Sm1 125.08(7) . 7_667 ?
O3 S2 K1 125.00(7) . 8_565 ?
O3 S2 K1 45.93(6) . . ?
O3 S2 K2 51.98(6) . . ?
O3 S2 O6 111.67(9) . . ?
O3 S2 O7 108.37(9) . . ?
O3 S2 O2 110.70(9) . . ?
K1 Na1 K1 180.0 2_656 6_565 ?
K1 Na1 K1 80.842(15) . 6_565 ?
K1 Na1 K1 80.842(15) 2_656 5_666 ?
K1 Na1 K1 99.158(15) 6_565 5_666 ?
K1 Na1 K1 99.158(15) . 2_656 ?
K1 Na1 K1 180.0 . 5_666 ?
K2 Na1 K1 117.234(7) . 2_656 ?
K2 Na1 K1 62.766(7) 1_554 5_666 ?
K2 Na1 K1 62.766(7) . 6_565 ?
K2 Na1 K1 62.766(7) . . ?
K2 Na1 K1 117.234(7) 1_554 6_565 ?
K2 Na1 K1 117.234(7) . 5_666 ?
K2 Na1 K1 62.766(7) 1_554 2_656 ?
K2 Na1 K1 117.234(7) 1_554 . ?
K2 Na1 K2 180.0 . 1_554 ?
O4 Na1 K1 135.56(2) . 5_666 ?
O4 Na1 K1 135.56(2) 5_666 . ?
O4 Na1 K1 44.44(2) 5_666 2_656 ?
O4 Na1 K1 44.44(2) . 6_565 ?
O4 Na1 K1 135.56(2) . 2_656 ?
O4 Na1 K1 44.44(2) . . ?
O4 Na1 K1 135.56(2) 5_666 6_565 ?
O4 Na1 K1 44.44(2) 5_666 5_666 ?
O4 Na1 K2 73.35(5) 5_666 1_554 ?
O4 Na1 K2 106.65(5) 5_666 . ?
O4 Na1 K2 73.35(5) . . ?
O4 Na1 K2 106.65(5) . 1_554 ?
O4 Na1 O4 180.0 . 5_666 ?
O3 Na1 K1 79.67(4) 6_565 5_666 ?
O3 Na1 K1 100.33(4) 2_656 5_666 ?
O3 Na1 K1 42.09(4) 5_666 5_666 ?
O3 Na1 K1 42.09(4) 6_565 6_565 ?
O3 Na1 K1 79.67(4) 2_656 . ?
O3 Na1 K1 137.91(4) 2_656 6_565 ?
O3 Na1 K1 42.10(4) . . ?
O3 Na1 K1 79.67(4) . 2_656 ?
O3 Na1 K1 137.90(4) . 5_666 ?
O3 Na1 K1 100.33(4) 5_666 2_656 ?
O3 Na1 K1 79.67(4) 5_666 6_565 ?
O3 Na1 K1 137.91(4) 6_565 2_656 ?
O3 Na1 K1 137.91(4) 5_666 . ?
O3 Na1 K1 42.09(4) 2_656 2_656 ?
O3 Na1 K1 100.33(4) 6_565 . ?
O3 Na1 K1 100.33(4) . 6_565 ?
O3 Na1 K2 45.52(4) . . ?
O3 Na1 K2 134.48(4) 6_565 1_554 ?
O3 Na1 K2 134.48(4) . 1_554 ?
O3 Na1 K2 45.52(4) 5_666 1_554 ?
O3 Na1 K2 45.52(4) 6_565 . ?
O3 Na1 K2 45.52(4) 2_656 1_554 ?
O3 Na1 K2 134.48(4) 5_666 . ?
O3 Na1 K2 134.48(4) 2_656 . ?
O3 Na1 O4 97.98(5) 5_666 . ?
O3 Na1 O4 82.02(5) . . ?
O3 Na1 O4 97.98(5) . 5_666 ?
O3 Na1 O4 97.98(5) 2_656 . ?
O3 Na1 O4 82.02(5) 6_565 . ?
O3 Na1 O4 82.02(5) 5_666 5_666 ?
O3 Na1 O4 97.98(5) 6_565 5_666 ?
O3 Na1 O4 82.02(5) 2_656 5_666 ?
O3 Na1 O3 89.44(8) . 2_656 ?
O3 Na1 O3 90.56(8) . 6_565 ?
O3 Na1 O3 89.44(8) 5_666 6_565 ?
O3 Na1 O3 180.0 . 5_666 ?
O3 Na1 O3 180.0 6_565 2_656 ?
O3 Na1 O3 90.56(8) 5_666 2_656 ?
Sm1 O1 Sm1 119.11(8) 3_444 7_566 ?
S1 O1 Sm1 94.44(6) . 7_566 ?
S1 O1 Sm1 94.44(6) . 3_444 ?
K1 O4 K1 133.02(8) . 6_565 ?
S1 O4 K1 103.00(5) . 6_565 ?
S1 O4 K1 103.00(5) . . ?
S1 O4 Na1 125.26(12) . . ?
Na1 O4 K1 97.98(5) . 6_565 ?
Na1 O4 K1 97.98(5) . . ?
Sm1 O6 K1 116.60(6) 7_667 8_565 ?
Sm1 O6 K1 111.28(5) 7_667 2_656 ?
K1 O6 K1 81.36(4) 8_565 2_656 ?
S2 O6 Sm1 102.04(8) . 7_667 ?
S2 O6 K1 136.52(9) . 2_656 ?
S2 O6 K1 108.17(8) . 8_565 ?
Sm1 O7 K1 109.04(5) . . ?
Sm1 O7 K1 95.74(5) . 8_565 ?
K1 O7 K1 124.64(5) 8_565 . ?
S2 O7 Sm1 145.17(9) . . ?
S2 O7 K1 94.18(7) . 8_565 ?
S2 O7 K1 92.15(7) . . ?
Sm1 O2 K1 101.35(5) 7_667 2_657 ?
Sm1 O2 K2 131.80(6) 7_667 . ?
K1 O2 K2 90.70(5) 2_657 . ?
S2 O2 Sm1 98.18(8) . 7_667 ?
S2 O2 K1 149.33(10) . 2_657 ?
S2 O2 K2 93.69(7) . . ?
Sm1 O5 K1 105.37(5) 3_444 5_566 ?
Sm1 O5 K1 110.50(5) 3_444 6_565 ?
K1 O5 K1 84.76(4) 5_566 6_565 ?
S1 O5 Sm1 104.06(8) . 3_444 ?
S1 O5 K1 95.03(7) . 6_565 ?
S1 O5 K1 148.61(9) . 5_566 ?
K1 O3 K2 95.61(5) . . ?
S2 O3 K1 111.00(8) . . ?
S2 O3 K2 103.28(7) . . ?
S2 O3 Na1 138.15(9) . . ?
Na1 O3 K1 102.47(5) . . ?
Na1 O3 K2 97.55(5) . . ?

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
Sm1 S1 O1 Sm1 -119.70(9) 7_566 . . 3_444 ?
Sm1 S1 O1 Sm1 119.70(9) 3_444 . . 7_566 ?
Sm1 S1 O4 K1 174.83(3) 3_444 . . . ?
Sm1 S1 O4 K1 44.64(13) 7_566 . . . ?
Sm1 S1 O4 K1 -174.83(3) 7_566 . . 6_565 ?
Sm1 S1 O4 K1 -44.64(13) 3_444 . . 6_565 ?
Sm1 S1 O4 Na1 -65.10(7) 7_566 . . . ?
Sm1 S1 O4 Na1 65.10(7) 3_444 . . . ?
Sm1 S1 O5 Sm1 62.76(8) 7_566 . . 3_444 ?
Sm1 S1 O5 K1 -96.45(16) 7_566 . . 5_566 ?
Sm1 S1 O5 K1 -159.2(2) 3_444 . . 5_566 ?
Sm1 S1 O5 K1 175.37(3) 7_566 . . 6_565 ?
Sm1 S1 O5 K1 112.61(7) 3_444 . . 6_565 ?
Sm1 S2 O6 K1 -123.50(9) 7_667 . . 8_565 ?
Sm1 S2 O6 K1 139.83(15) 7_667 . . 2_656 ?
Sm1 S2 O7 Sm1 -50.0(2) 7_667 . . . ?
Sm1 S2 O7 K1 -178.72(3) 7_667 . . . ?
Sm1 S2 O7 K1 56.32(7) 7_667 . . 8_565 ?
Sm1 S2 O2 K1 129.2(2) 7_667 . . 2_657 ?
Sm1 S2 O2 K2 -133.16(7) 7_667 . . . ?
Sm1 S2 O3 K1 177.59(3) 7_667 . . . ?
Sm1 S2 O3 K2 76.16(8) 7_667 . . . ?
Sm1 S2 O3 Na1 -41.59(16) 7_667 . . . ?
K1 S1 O1 Sm1 62.25(9) 6_565 . . 3_444 ?
K1 S1 O1 Sm1 178.05(2) . . . 3_444 ?
K1 S1 O1 Sm1 -178.05(2) 6_565 . . 7_566 ?
K1 S1 O1 Sm1 -62.25(9) . . . 7_566 ?
K1 S1 O4 K1 140.53(13) . . . 6_565 ?
K1 S1 O4 K1 -140.53(13) 6_565 . . . ?
K1 S1 O4 Na1 -109.74(6) . . . . ?
K1 S1 O4 Na1 109.74(6) 6_565 . . . ?
K1 S1 O5 Sm1 -177.70(3) . . . 3_444 ?
K1 S1 O5 Sm1 -112.61(7) 6_565 . . 3_444 ?
K1 S1 O5 K1 -65.09(9) . . . 6_565 ?
K1 S1 O5 K1 88.18(16) 6_565 . . 5_566 ?
K1 S1 O5 K1 23.1(2) . . . 5_566 ?
K1 S2 O6 Sm1 -168.17(3) . . . 7_667 ?
K1 S2 O6 Sm1 123.50(9) 8_565 . . 7_667 ?
K1 S2 O6 K1 -96.68(13) 8_565 . . 2_656 ?
K1 S2 O6 K1 -28.34(16) . . . 2_656 ?
K1 S2 O6 K1 68.34(9) . . . 8_565 ?
K1 S2 O7 Sm1 128.74(18) . . . . ?
K1 S2 O7 Sm1 -106.29(17) 8_565 . . . ?
K1 S2 O7 K1 -124.97(6) . . . 8_565 ?
K1 S2 O7 K1 124.97(6) 8_565 . . . ?
K1 S2 O2 Sm1 169.12(3) . . . 7_667 ?
K1 S2 O2 Sm1 -51.51(8) 8_565 . . 7_667 ?
K1 S2 O2 K1 -61.7(2) . . . 2_657 ?
K1 S2 O2 K1 77.7(2) 8_565 . . 2_657 ?
K1 S2 O2 K2 175.33(2) 8_565 . . . ?
K1 S2 O2 K2 35.96(8) . . . . ?
K1 S2 O3 K1 -72.54(9) 8_565 . . . ?
K1 S2 O3 K2 -173.97(2) 8_565 . . . ?
K1 S2 O3 K2 -101.43(8) . . . . ?
K1 S2 O3 Na1 68.28(15) 8_565 . . . ?
K1 S2 O3 Na1 140.82(18) . . . . ?
K2 S2 O6 Sm1 -61.25(10) . . . 7_667 ?
K2 S2 O6 K1 78.58(14) . . . 2_656 ?
K2 S2 O6 K1 175.25(3) . . . 8_565 ?
K2 S2 O7 Sm1 77.45(17) . . . . ?
K2 S2 O7 K1 -176.261(19) . . . 8_565 ?
K2 S2 O7 K1 -51.29(6) . . . . ?
K2 S2 O2 Sm1 133.16(7) . . . 7_667 ?
K2 S2 O2 K1 -97.63(19) . . . 2_657 ?
K2 S2 O3 K1 101.43(8) . . . . ?
K2 S2 O3 Na1 -117.75(16) . . . . ?
O1 S1 O4 K1 -109.74(6) . . . 6_565 ?
O1 S1 O4 K1 109.74(6) . . . . ?
O1 S1 O4 Na1 0.000(0) . . . . ?
O1 S1 O5 Sm1 1.19(10) . . . 3_444 ?
O1 S1 O5 K1 -158.03(15) . . . 5_566 ?
O1 S1 O5 K1 113.79(8) . . . 6_565 ?
O4 S1 O1 Sm1 120.15(4) . . . 3_444 ?
O4 S1 O1 Sm1 -120.15(4) . . . 7_566 ?
O4 S1 O5 Sm1 -120.78(10) . . . 3_444 ?
O4 S1 O5 K1 -8.17(10) . . . 6_565 ?
O4 S1 O5 K1 80.01(18) . . . 5_566 ?
O6 S2 O7 Sm1 -104.95(17) . . . . ?
O6 S2 O7 K1 1.34(9) . . . 8_565 ?
O6 S2 O7 K1 126.31(7) . . . . ?
O6 S2 O2 Sm1 -1.88(9) . . . 7_667 ?
O6 S2 O2 K1 127.34(18) . . . 2_657 ?
O6 S2 O2 K2 -135.04(7) . . . . ?
O6 S2 O3 K1 -125.80(8) . . . . ?
O6 S2 O3 K2 132.77(8) . . . . ?
O6 S2 O3 Na1 15.02(17) . . . . ?
O7 S2 O6 Sm1 121.93(8) . . . 7_667 ?
O7 S2 O6 K1 -98.25(13) . . . 2_656 ?
O7 S2 O6 K1 -1.57(10) . . . 8_565 ?
O7 S2 O2 Sm1 -120.20(8) . . . 7_667 ?
O7 S2 O2 K1 9.0(2) . . . 2_657 ?
O7 S2 O2 K2 106.64(8) . . . . ?
O7 S2 O3 K1 -5.58(11) . . . . ?
O7 S2 O3 K2 -107.01(8) . . . . ?
O7 S2 O3 Na1 135.24(13) . . . . ?
O2 S2 O6 Sm1 1.97(10) . . . 7_667 ?
O2 S2 O6 K1 -121.53(8) . . . 8_565 ?
O2 S2 O6 K1 141.80(11) . . . 2_656 ?
O2 S2 O7 Sm1 11.1(2) . . . . ?
O2 S2 O7 K1 117.42(8) . . . 8_565 ?
O2 S2 O7 K1 -117.62(8) . . . . ?
O2 S2 O3 K1 117.08(9) . . . . ?
O2 S2 O3 K2 15.66(10) . . . . ?
O2 S2 O3 Na1 -102.10(14) . . . . ?
O5 S1 O1 Sm1 -118.64(7) 6_565 . . 3_444 ?
O5 S1 O1 Sm1 1.06(9) 6_565 . . 7_566 ?
O5 S1 O1 Sm1 118.64(7) . . . 7_566 ?
O5 S1 O1 Sm1 -1.06(9) . . . 3_444 ?
O5 S1 O4 K1 -131.66(8) . . . . ?
O5 S1 O4 K1 -8.87(12) 6_565 . . . ?
O5 S1 O4 K1 8.87(12) . . . 6_565 ?
O5 S1 O4 K1 131.66(8) 6_565 . . 6_565 ?
O5 S1 O4 Na1 118.60(8) . . . . ?
O5 S1 O4 Na1 -118.60(8) 6_565 . . . ?
O5 S1 O5 Sm1 116.13(8) 6_565 . . 3_444 ?
O5 S1 O5 K1 -131.26(7) 6_565 . . 6_565 ?
O5 S1 O5 K1 -43.1(2) 6_565 . . 5_566 ?
O3 S2 O6 Sm1 -118.30(8) . . . 7_667 ?
O3 S2 O6 K1 118.21(9) . . . 8_565 ?
O3 S2 O6 K1 21.53(15) . . . 2_656 ?
O3 S2 O7 Sm1 133.25(16) . . . . ?
O3 S2 O7 K1 -120.46(7) . . . 8_565 ?
O3 S2 O7 K1 4.51(9) . . . . ?
O3 S2 O2 Sm1 119.03(8) . . . 7_667 ?
O3 S2 O2 K1 -111.76(19) . . . 2_657 ?
O3 S2 O2 K2 -14.13(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v4938_0m
_database_code_depnum_ccdc_archive 'CCDC 2142174'
loop_
_audit_author_name
_audit_author_address
'Maria Storm Thomsen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT057_mo_d8v4938_0m       
;
PROBLEM: Correction for Absorption Required   RT(exp) ...       2.67 Do !
RESPONSE: residual electron density is likely a result of non-spherical f-orbitals 
;
# Added during the CSD deposition process: Friday 04 March 2022 08:51 AM
# end Validation Reply Form

_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K6 O24 Pr2 S6'
_chemical_formula_sum            'K6 O24 Pr2 S6'
_chemical_formula_weight         1092.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
Pr Pr -0.2180 2.8214 '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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.1782(12)
_cell_length_b                   16.310(2)
_cell_length_c                   7.6728(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.128(4)
_cell_angle_gamma                90
_cell_volume                     1071.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9882
_cell_measurement_temperature    100
_cell_measurement_theta_max      45.24
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.664
_shelx_estimated_absorpt_T_min   0.313
_exptl_absorpt_coefficient_mu    6.360
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.5650
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1023 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.7544.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1040
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 -1.00 0.0080
0.00 0.00 1.00 0.0350
-1.00 -1.00 0.00 0.0300
1.00 1.00 0.00 0.0980
1.00 -2.00 -1.00 0.0740
-1.00 2.00 1.00 0.0580

_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18933
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.318
_diffrn_reflns_theta_min         2.498
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2497
_reflns_number_total             2677
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.174
_refine_diff_density_min         -2.352
_refine_diff_density_rms         0.222
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2677
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0232
_refine_ls_restrained_S_all      1.117
_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)+(0.0183P)²+9.6330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0617
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(K3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
2. Others
 Sof(K2A)=0.25*(1-FVAR(2))
 Sof(K2)=0.25*FVAR(2)
;
_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
Pr1 Pr 0.500000 0.14366(2) 0.500000 0.00412(4) Uani 1 2 d S T P . .
K1 K 0.22130(6) 0.34326(3) 0.11697(7) 0.00794(8) Uani 1 1 d . . . . .
S1 S 0.09628(9) 0.500000 0.80607(10) 0.00306(11) Uani 1 2 d S T P A .
S2 S 0.37528(6) 0.33458(3) 0.68411(7) 0.00452(9) Uani 1 1 d . . . . .
K3 K 0.500000 0.500000 1.000000 0.0312(3) Uani 1 4 d S TU P A .
K2 K 0.500000 0.500000 0.500000 0.0184(6) Uani 0.772(9) 4 d S T P A 1
O1 O 0.1436(3) 0.500000 0.6392(3) 0.0071(4) Uani 1 2 d S T P . .
O4 O 0.4835(2) 0.39981(11) 0.7784(2) 0.0081(3) Uani 1 1 d . . . . .
O6 O 0.0003(2) 0.42542(10) 0.7913(2) 0.0055(3) Uani 1 1 d . . . . .
O7 O 0.2307(3) 0.500000 0.9807(3) 0.0065(4) Uani 1 2 d S T P . .
O2 O 0.2566(2) 0.31949(11) 0.7716(3) 0.0080(3) Uani 1 1 d . . . . .
O5 O 0.4653(2) 0.25843(11) 0.6924(3) 0.0100(3) Uani 1 1 d . . . . .
O3 O 0.2846(2) 0.35767(12) 0.4879(2) 0.0093(3) Uani 1 1 d . . . . .
K2A K 0.633(3) 0.500000 0.561(2) 0.048(6) Uani 0.114(5) 2 d S T P A 2


_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
Pr1 S1 3.2078(6) 7_556 ?
Pr1 S1 3.2078(6) 3_545 ?
Pr1 O1 2.7115(13) 3_545 ?
Pr1 O1 2.7115(13) 7_556 ?
Pr1 O6 2.5023(17) 7_556 ?
Pr1 O6 2.5023(17) 8 ?
Pr1 O2 2.5906(19) 8 ?
Pr1 O2 2.5906(18) 7_556 ?
Pr1 O5 2.4748(18) 2_656 ?
Pr1 O5 2.4747(18) . ?
Pr1 O3 2.6472(19) 8 ?
Pr1 O3 2.6472(19) 7_556 ?
K1 S1 3.4014(7) 1_554 ?
K1 S2 3.4619(9) 2_656 ?
K1 O4 2.6960(19) 2_656 ?
K1 O6 2.7311(17) 2_556 ?
K1 O6 2.9155(18) 1_554 ?
K1 O7 2.7751(11) 1_554 ?
K1 O2 2.7736(19) 7_556 ?
K1 O2 2.8101(19) 1_554 ?
K1 O5 3.103(2) 7_556 ?
K1 O5 3.049(2) 2_656 ?
K1 O3 2.7016(18) . ?
K1 K2A 3.470(12) 5_666 ?
S1 K3 3.4597(9) . ?
S1 O1 1.493(2) . ?
S1 O6 1.4821(17) . ?
S1 O6 1.4821(17) 6_565 ?
S1 O7 1.458(3) . ?
S2 K3 3.5304(6) . ?
S2 K2 3.4279(6) . ?
S2 O4 1.4571(18) . ?
S2 O2 1.4918(18) . ?
S2 O5 1.4804(18) . ?
S2 O3 1.4828(19) . ?
S2 K2A 3.275(7) 5_666 ?
K3 O4 2.3237(17) 6_565 ?
K3 O4 2.3237(17) 5_667 ?
K3 O4 2.3237(17) 2_657 ?
K3 O4 2.3237(17) . ?
K3 O7 2.423(2) 5_667 ?
K3 O7 2.423(2) . ?
K2 O4 2.7364(18) 6_565 ?
K2 O4 2.7364(19) 5_666 ?
K2 O4 2.7364(18) 2_656 ?
K2 O4 2.7364(18) . ?
K2 O3 3.0287(19) . ?
K2 O3 3.0287(19) 6_565 ?
K2 O3 3.0287(19) 5_666 ?
K2 O3 3.0287(19) 2_656 ?
O1 K2A 2.974(16) 5_666 ?
O4 K2A 2.996(12) . ?
O4 K2A 2.931(13) 5_666 ?
O6 K2A 3.42(2) 1_455 ?
O7 K2A 3.279(15) 5_667 ?
O3 K2A 2.512(7) 5_666 ?
K2A K2A 2.28(5) 5_666 ?

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
S1 Pr1 S1 86.15(2) 7_556 3_545 ?
O1 Pr1 S1 27.63(5) 7_556 7_556 ?
O1 Pr1 S1 67.89(5) 7_556 3_545 ?
O1 Pr1 S1 27.63(5) 3_545 3_545 ?
O1 Pr1 S1 67.89(5) 3_545 7_556 ?
O1 Pr1 O1 60.44(9) 7_556 3_545 ?
O6 Pr1 S1 26.60(4) 8 3_545 ?
O6 Pr1 S1 103.67(4) 8 7_556 ?
O6 Pr1 S1 103.67(4) 7_556 3_545 ?
O6 Pr1 S1 26.60(4) 7_556 7_556 ?
O6 Pr1 O1 54.22(6) 7_556 7_556 ?
O6 Pr1 O1 54.22(6) 8 3_545 ?
O6 Pr1 O1 78.85(6) 7_556 3_545 ?
O6 Pr1 O1 78.85(6) 8 7_556 ?
O6 Pr1 O6 126.48(8) 7_556 8 ?
O6 Pr1 O2 71.21(6) 8 8 ?
O6 Pr1 O2 71.21(6) 7_556 7_556 ?
O6 Pr1 O2 122.07(6) 8 7_556 ?
O6 Pr1 O2 122.07(6) 7_556 8 ?
O6 Pr1 O3 110.15(5) 8 8 ?
O6 Pr1 O3 69.40(5) 8 7_556 ?
O6 Pr1 O3 110.15(5) 7_556 7_556 ?
O6 Pr1 O3 69.40(5) 7_556 8 ?
O2 Pr1 S1 69.51(4) 7_556 7_556 ?
O2 Pr1 S1 69.51(4) 8 3_545 ?
O2 Pr1 S1 133.55(4) 8 7_556 ?
O2 Pr1 S1 133.55(4) 7_556 3_545 ?
O2 Pr1 O1 133.56(6) 7_556 3_545 ?
O2 Pr1 O1 73.25(6) 8 3_545 ?
O2 Pr1 O1 133.56(6) 8 7_556 ?
O2 Pr1 O1 73.25(6) 7_556 7_556 ?
O2 Pr1 O2 153.17(8) 8 7_556 ?
O2 Pr1 O3 53.69(5) 7_556 7_556 ?
O2 Pr1 O3 126.58(5) 7_556 8 ?
O2 Pr1 O3 53.69(5) 8 8 ?
O2 Pr1 O3 126.58(5) 8 7_556 ?
O5 Pr1 S1 100.16(5) . 3_545 ?
O5 Pr1 S1 100.16(5) 2_656 7_556 ?
O5 Pr1 S1 158.21(5) . 7_556 ?
O5 Pr1 S1 158.21(5) 2_656 3_545 ?
O5 Pr1 O1 124.57(7) 2_656 7_556 ?
O5 Pr1 O1 124.57(7) . 3_545 ?
O5 Pr1 O1 137.71(7) . 7_556 ?
O5 Pr1 O1 137.71(7) 2_656 3_545 ?
O5 Pr1 O6 76.50(6) 2_656 7_556 ?
O5 Pr1 O6 156.15(6) . 7_556 ?
O5 Pr1 O6 76.50(6) . 8 ?
O5 Pr1 O6 156.15(6) 2_656 8 ?
O5 Pr1 O2 67.65(6) 2_656 7_556 ?
O5 Pr1 O2 91.68(6) . 7_556 ?
O5 Pr1 O2 67.65(6) . 8 ?
O5 Pr1 O2 91.68(6) 2_656 8 ?
O5 Pr1 O5 81.71(9) . 2_656 ?
O5 Pr1 O3 69.17(6) 2_656 8 ?
O5 Pr1 O3 111.59(6) . 8 ?
O5 Pr1 O3 69.17(6) . 7_556 ?
O5 Pr1 O3 111.59(6) 2_656 7_556 ?
O3 Pr1 S1 89.04(4) 8 7_556 ?
O3 Pr1 S1 89.04(4) 7_556 3_545 ?
O3 Pr1 S1 90.28(4) 8 3_545 ?
O3 Pr1 S1 90.28(4) 7_556 7_556 ?
O3 Pr1 O1 108.95(6) 7_556 3_545 ?
O3 Pr1 O1 70.19(6) 8 3_545 ?
O3 Pr1 O1 70.19(6) 7_556 7_556 ?
O3 Pr1 O1 108.95(6) 8 7_556 ?
O3 Pr1 O3 179.06(8) 8 7_556 ?
S1 K1 S2 112.13(2) 1_554 2_656 ?
S1 K1 K2A 83.8(2) 1_554 5_666 ?
S2 K1 K2A 68.9(3) 2_656 5_666 ?
O4 K1 S1 90.03(4) 2_656 1_554 ?
O4 K1 S2 23.41(4) 2_656 2_656 ?
O4 K1 O6 121.14(6) 2_656 2_556 ?
O4 K1 O6 114.34(5) 2_656 1_554 ?
O4 K1 O7 68.46(6) 2_656 1_554 ?
O4 K1 O2 83.29(6) 2_656 1_554 ?
O4 K1 O2 106.35(5) 2_656 7_556 ?
O4 K1 O5 48.64(5) 2_656 2_656 ?
O4 K1 O5 135.13(6) 2_656 7_556 ?
O4 K1 O3 81.08(6) 2_656 . ?
O4 K1 K2A 56.5(3) 2_656 5_666 ?
O6 K1 S1 25.69(3) 1_554 1_554 ?
O6 K1 S1 73.60(4) 2_556 1_554 ?
O6 K1 S2 134.41(4) 1_554 2_656 ?
O6 K1 S2 133.15(4) 2_556 2_656 ?
O6 K1 O6 69.06(6) 2_556 1_554 ?
O6 K1 O7 76.83(6) 2_556 1_554 ?
O6 K1 O2 111.64(5) 2_556 7_556 ?
O6 K1 O2 131.32(5) 2_556 1_554 ?
O6 K1 O5 63.39(5) 2_556 7_556 ?
O6 K1 O5 149.81(5) 1_554 2_656 ?
O6 K1 O5 108.53(5) 1_554 7_556 ?
O6 K1 O5 139.52(5) 2_556 2_656 ?
O6 K1 K2A 104.0(3) 1_554 5_666 ?
O6 K1 K2A 65.6(3) 2_556 5_666 ?
O7 K1 S1 24.74(5) 1_554 1_554 ?
O7 K1 S2 91.74(5) 1_554 2_656 ?
O7 K1 O6 50.22(6) 1_554 1_554 ?
O7 K1 O2 75.05(6) 1_554 1_554 ?
O7 K1 O5 116.54(6) 1_554 2_656 ?
O7 K1 O5 140.11(6) 1_554 7_556 ?
O7 K1 K2A 62.17(17) 1_554 5_666 ?
O2 K1 S1 154.72(4) 7_556 1_554 ?
O2 K1 S1 64.32(4) 1_554 1_554 ?
O2 K1 S2 82.94(4) 7_556 2_656 ?
O2 K1 S2 86.66(4) 1_554 2_656 ?
O2 K1 O6 62.37(5) 1_554 1_554 ?
O2 K1 O6 130.93(5) 7_556 1_554 ?
O2 K1 O7 171.50(6) 7_556 1_554 ?
O2 K1 O2 97.95(5) 7_556 1_554 ?
O2 K1 O5 88.87(5) 1_554 2_656 ?
O2 K1 O5 129.90(5) 1_554 7_556 ?
O2 K1 O5 48.30(5) 7_556 7_556 ?
O2 K1 O5 57.74(5) 7_556 2_656 ?
O2 K1 K2A 121.27(19) 7_556 5_666 ?
O2 K1 K2A 128.8(2) 1_554 5_666 ?
O5 K1 S1 134.34(4) 2_656 1_554 ?
O5 K1 S1 128.92(4) 7_556 1_554 ?
O5 K1 S2 25.28(3) 2_656 2_656 ?
O5 K1 S2 117.05(4) 7_556 2_656 ?
O5 K1 O5 96.72(4) 2_656 7_556 ?
O5 K1 K2A 101.3(2) 7_556 5_666 ?
O5 K1 K2A 86.4(3) 2_656 5_666 ?
O3 K1 S1 124.29(5) . 1_554 ?
O3 K1 S2 75.49(4) . 2_656 ?
O3 K1 O6 65.37(5) . 2_556 ?
O3 K1 O6 132.98(5) . 1_554 ?
O3 K1 O7 107.01(6) . 1_554 ?
O3 K1 O2 162.03(6) . 1_554 ?
O3 K1 O2 78.14(6) . 7_556 ?
O3 K1 O5 59.72(5) . 7_556 ?
O3 K1 O5 74.14(6) . 2_656 ?
O3 K1 K2A 45.97(16) . 5_666 ?
Pr1 S1 Pr1 93.85(2) 7_556 3_455 ?
Pr1 S1 K1 175.35(3) 3_455 1_556 ?
Pr1 S1 K1 84.188(13) 7_556 1_556 ?
Pr1 S1 K1 84.188(13) 3_455 6_566 ?
Pr1 S1 K1 175.35(3) 7_556 6_566 ?
Pr1 S1 K3 106.533(16) 7_556 . ?
Pr1 S1 K3 106.533(16) 3_455 . ?
K1 S1 K1 97.46(3) 6_566 1_556 ?
K1 S1 K3 70.129(16) 1_556 . ?
K1 S1 K3 70.129(16) 6_566 . ?
O1 S1 Pr1 57.36(5) . 7_556 ?
O1 S1 Pr1 57.36(5) . 3_455 ?
O1 S1 K1 118.20(6) . 6_566 ?
O1 S1 K1 118.20(6) . 1_556 ?
O1 S1 K3 76.78(10) . . ?
O6 S1 Pr1 122.98(8) . 3_455 ?
O6 S1 Pr1 49.10(7) 6_565 3_455 ?
O6 S1 Pr1 49.10(7) . 7_556 ?
O6 S1 Pr1 122.98(8) 6_565 7_556 ?
O6 S1 K1 58.51(7) 6_565 6_566 ?
O6 S1 K1 58.51(7) . 1_556 ?
O6 S1 K1 135.35(7) 6_565 1_556 ?
O6 S1 K1 135.35(7) . 6_566 ?
O6 S1 K3 123.22(7) 6_565 . ?
O6 S1 K3 123.22(7) . . ?
O6 S1 O1 106.45(9) 6_565 . ?
O6 S1 O1 106.45(9) . . ?
O6 S1 O6 110.32(14) 6_565 . ?
O7 S1 Pr1 126.26(5) . 7_556 ?
O7 S1 Pr1 126.26(5) . 3_455 ?
O7 S1 K1 52.82(4) . 1_556 ?
O7 S1 K1 52.82(4) . 6_566 ?
O7 S1 K3 35.36(10) . . ?
O7 S1 O1 112.15(15) . . ?
O7 S1 O6 110.66(9) . 6_565 ?
O7 S1 O6 110.66(9) . . ?
Pr1 S2 K1 83.420(16) 7_556 7_556 ?
Pr1 S2 K1 171.36(2) 7_556 2_656 ?
Pr1 S2 K3 104.272(15) 7_556 . ?
Pr1 S2 K2 101.229(16) 7_556 . ?
Pr1 S2 K2A 81.9(4) 7_556 5_666 ?
K1 S2 K1 103.764(19) 2_656 7_556 ?
K1 S2 K3 68.625(13) 2_656 . ?
K3 S2 K1 113.593(19) . 7_556 ?
K2 S2 K1 175.123(19) . 7_556 ?
K2 S2 K1 71.733(14) . 2_656 ?
K2 S2 K3 66.900(13) . . ?
O4 S2 Pr1 124.35(8) . 7_556 ?
O4 S2 K1 128.08(8) . 7_556 ?
O4 S2 K1 47.32(7) . 2_656 ?
O4 S2 K3 26.75(7) . . ?
O4 S2 K2 50.27(7) . . ?
O4 S2 O2 112.02(11) . . ?
O4 S2 O5 108.73(11) . . ?
O4 S2 O3 110.56(11) . . ?
O4 S2 K2A 63.5(3) . 5_666 ?
O2 S2 Pr1 51.65(7) . 7_556 ?
O2 S2 K1 130.31(8) . 2_656 ?
O2 S2 K1 48.17(7) . 7_556 ?
O2 S2 K3 85.75(7) . . ?
O2 S2 K2 136.20(7) . . ?
O2 S2 K2A 121.7(3) . 5_666 ?
O5 S2 Pr1 126.90(8) . 7_556 ?
O5 S2 K1 61.05(8) . 7_556 ?
O5 S2 K1 61.55(8) . 2_656 ?
O5 S2 K3 125.01(8) . . ?
O5 S2 K2 114.46(8) . . ?
O5 S2 O2 109.21(11) . . ?
O5 S2 O3 110.93(11) . . ?
O5 S2 K2A 127.8(3) . 5_666 ?
O3 S2 Pr1 53.80(7) . 7_556 ?
O3 S2 K1 123.85(8) . 2_656 ?
O3 S2 K1 120.69(8) . 7_556 ?
O3 S2 K3 115.31(8) . . ?
O3 S2 K2 61.98(8) . . ?
O3 S2 O2 105.37(11) . . ?
O3 S2 K2A 47.1(3) . 5_666 ?
K2A S2 K3 72.5(2) 5_666 . ?
S1 K3 S1 180.0 5_667 . ?
S1 K3 S2 109.101(12) 5_667 . ?
S1 K3 S2 70.900(12) . 6_565 ?
S1 K3 S2 70.899(12) 5_667 2_657 ?
S1 K3 S2 109.100(12) . 2_657 ?
S1 K3 S2 109.100(12) . 5_667 ?
S1 K3 S2 70.899(12) . . ?
S1 K3 S2 109.101(12) 5_667 6_565 ?
S1 K3 S2 70.899(12) 5_667 5_667 ?
S2 K3 S2 80.33(2) 5_667 6_565 ?
S2 K3 S2 99.67(2) 6_565 . ?
S2 K3 S2 180.0 6_565 2_657 ?
S2 K3 S2 80.33(2) 2_657 . ?
S2 K3 S2 99.67(2) 5_667 2_657 ?
S2 K3 S2 180.0 5_667 . ?
O4 K3 S1 95.28(5) 5_667 . ?
O4 K3 S1 84.72(5) 5_667 5_667 ?
O4 K3 S1 84.72(5) 2_657 5_667 ?
O4 K3 S1 95.28(5) 6_565 5_667 ?
O4 K3 S1 84.72(5) . . ?
O4 K3 S1 95.28(5) 2_657 . ?
O4 K3 S1 84.72(5) 6_565 . ?
O4 K3 S1 95.28(5) . 5_667 ?
O4 K3 S2 16.40(5) 5_667 5_667 ?
O4 K3 S2 16.40(5) . . ?
O4 K3 S2 163.60(5) 5_667 . ?
O4 K3 S2 83.37(5) 6_565 5_667 ?
O4 K3 S2 16.40(5) 2_657 2_657 ?
O4 K3 S2 96.63(5) 2_657 5_667 ?
O4 K3 S2 83.37(5) 2_657 . ?
O4 K3 S2 163.61(5) . 5_667 ?
O4 K3 S2 163.60(5) 6_565 2_657 ?
O4 K3 S2 83.37(5) 5_667 6_565 ?
O4 K3 S2 83.37(5) . 2_657 ?
O4 K3 S2 16.40(5) 6_565 6_565 ?
O4 K3 S2 96.63(5) 6_565 . ?
O4 K3 S2 163.60(5) 2_657 6_565 ?
O4 K3 S2 96.63(5) . 6_565 ?
O4 K3 S2 96.63(5) 5_667 2_657 ?
O4 K3 O4 89.37(9) 5_667 2_657 ?
O4 K3 O4 90.63(9) 5_667 6_565 ?
O4 K3 O4 89.37(9) 6_565 . ?
O4 K3 O4 90.63(9) 2_657 . ?
O4 K3 O4 180.0 6_565 2_657 ?
O4 K3 O4 180.0 5_667 . ?
O4 K3 O7 99.17(6) 2_657 5_667 ?
O4 K3 O7 99.17(6) 5_667 5_667 ?
O4 K3 O7 80.83(6) . 5_667 ?
O4 K3 O7 99.17(6) 6_565 . ?
O4 K3 O7 80.83(6) 5_667 . ?
O4 K3 O7 80.83(6) 2_657 . ?
O4 K3 O7 99.17(6) . . ?
O4 K3 O7 80.83(6) 6_565 5_667 ?
O7 K3 S1 159.62(6) . 5_667 ?
O7 K3 S1 20.38(6) . . ?
O7 K3 S1 159.62(6) 5_667 . ?
O7 K3 S1 20.38(6) 5_667 5_667 ?
O7 K3 S2 96.50(4) 5_667 6_565 ?
O7 K3 S2 96.50(4) 5_667 . ?
O7 K3 S2 96.50(4) . 2_657 ?
O7 K3 S2 83.50(4) . 6_565 ?
O7 K3 S2 96.50(4) . 5_667 ?
O7 K3 S2 83.50(4) 5_667 5_667 ?
O7 K3 S2 83.50(4) . . ?
O7 K3 S2 83.50(4) 5_667 2_657 ?
O7 K3 O7 180.0 . 5_667 ?
S2 K2 S2 76.18(2) . 2_656 ?
S2 K2 S2 76.178(19) 6_565 5_666 ?
S2 K2 S2 103.822(19) 2_656 5_666 ?
S2 K2 S2 180.0 6_565 2_656 ?
S2 K2 S2 180.000(11) . 5_666 ?
S2 K2 S2 103.82(2) . 6_565 ?
O4 K2 S2 155.83(4) 2_656 6_565 ?
O4 K2 S2 24.17(4) . . ?
O4 K2 S2 91.59(4) 2_656 5_666 ?
O4 K2 S2 88.41(4) 5_666 6_565 ?
O4 K2 S2 88.41(4) 2_656 . ?
O4 K2 S2 91.59(4) . 6_565 ?
O4 K2 S2 24.17(4) 6_565 6_565 ?
O4 K2 S2 155.83(4) . 5_666 ?
O4 K2 S2 91.59(4) 6_565 . ?
O4 K2 S2 155.83(4) 6_565 2_656 ?
O4 K2 S2 88.41(4) 6_565 5_666 ?
O4 K2 S2 24.17(4) 2_656 2_656 ?
O4 K2 S2 24.17(4) 5_666 5_666 ?
O4 K2 S2 91.59(4) 5_666 2_656 ?
O4 K2 S2 155.83(4) 5_666 . ?
O4 K2 S2 88.41(4) . 2_656 ?
O4 K2 O4 106.67(7) 6_565 5_666 ?
O4 K2 O4 180.00(6) 5_666 . ?
O4 K2 O4 106.67(7) 2_656 . ?
O4 K2 O4 73.33(7) 2_656 5_666 ?
O4 K2 O4 73.33(7) 6_565 . ?
O4 K2 O4 180.0 6_565 2_656 ?
O4 K2 O3 130.76(5) . 5_666 ?
O4 K2 O3 74.78(5) . 2_656 ?
O4 K2 O3 49.24(5) 2_656 2_656 ?
O4 K2 O3 130.76(5) 2_656 6_565 ?
O4 K2 O3 105.22(5) . 6_565 ?
O4 K2 O3 105.22(5) 6_565 . ?
O4 K2 O3 49.24(5) 6_565 6_565 ?
O4 K2 O3 74.78(5) 2_656 . ?
O4 K2 O3 74.78(5) 5_666 6_565 ?
O4 K2 O3 130.76(5) 5_666 . ?
O4 K2 O3 130.76(5) 6_565 2_656 ?
O4 K2 O3 49.24(5) . . ?
O4 K2 O3 105.22(5) 5_666 2_656 ?
O4 K2 O3 74.78(5) 6_565 5_666 ?
O4 K2 O3 105.22(5) 2_656 5_666 ?
O4 K2 O3 49.24(5) 5_666 5_666 ?
O3 K2 S2 154.39(4) 6_565 2_656 ?
O3 K2 S2 154.39(4) . 5_666 ?
O3 K2 S2 107.74(4) 5_666 2_656 ?
O3 K2 S2 25.61(4) 2_656 2_656 ?
O3 K2 S2 72.26(4) 6_565 5_666 ?
O3 K2 S2 107.74(4) 6_565 . ?
O3 K2 S2 154.39(4) 2_656 6_565 ?
O3 K2 S2 25.61(4) . . ?
O3 K2 S2 25.61(4) 5_666 5_666 ?
O3 K2 S2 107.74(4) . 6_565 ?
O3 K2 S2 107.74(4) 2_656 5_666 ?
O3 K2 S2 72.26(4) 5_666 6_565 ?
O3 K2 S2 25.61(4) 6_565 6_565 ?
O3 K2 S2 72.26(4) . 2_656 ?
O3 K2 S2 72.26(4) 2_656 . ?
O3 K2 S2 154.39(4) 5_666 . ?
O3 K2 O3 180.0 6_565 2_656 ?
O3 K2 O3 100.07(7) 5_666 2_656 ?
O3 K2 O3 79.93(7) . 2_656 ?
O3 K2 O3 100.07(7) . 6_565 ?
O3 K2 O3 79.93(7) 5_666 6_565 ?
O3 K2 O3 180.0 . 5_666 ?
Pr1 O1 Pr1 119.56(9) 7_556 3_455 ?
Pr1 O1 K2A 97.1(2) 7_556 5_666 ?
Pr1 O1 K2A 97.1(2) 3_455 5_666 ?
S1 O1 Pr1 95.01(7) . 3_455 ?
S1 O1 Pr1 95.01(7) . 7_556 ?
S1 O1 K2A 155.7(4) . 5_666 ?
K1 O4 K2 95.99(6) 2_656 . ?
K1 O4 K2A 117.4(4) 2_656 5_666 ?
K1 O4 K2A 74.9(4) 2_656 . ?
S2 O4 K1 109.27(9) . 2_656 ?
S2 O4 K3 136.85(11) . . ?
S2 O4 K2 105.56(9) . . ?
S2 O4 K2A 119.3(3) . . ?
S2 O4 K2A 90.1(3) . 5_666 ?
K3 O4 K1 103.25(6) . 2_656 ?
K3 O4 K2 98.28(6) . . ?
K3 O4 K2A 95.81(17) . . ?
K3 O4 K2A 99.51(15) . 5_666 ?
K2 O4 K2A 22.8(4) . 5_666 ?
K2A O4 K2A 45.2(8) 5_666 . ?
Pr1 O6 K1 104.37(6) 7_556 2_556 ?
Pr1 O6 K1 109.58(6) 7_556 1_556 ?
Pr1 O6 K2A 90.89(19) 7_556 1_455 ?
K1 O6 K1 84.63(5) 2_556 1_556 ?
K1 O6 K2A 67.66(18) 2_556 1_455 ?
K1 O6 K2A 149.2(2) 1_556 1_455 ?
S1 O6 Pr1 104.30(9) . 7_556 ?
S1 O6 K1 95.80(8) . 1_556 ?
S1 O6 K1 149.36(10) . 2_556 ?
S1 O6 K2A 101.30(16) . 1_455 ?
K1 O7 K1 134.21(10) 6_566 1_556 ?
K1 O7 K2A 69.38(8) 6_566 5_667 ?
K1 O7 K2A 69.38(8) 1_556 5_667 ?
S1 O7 K1 102.44(6) . 1_556 ?
S1 O7 K1 102.44(6) . 6_566 ?
S1 O7 K3 124.26(14) . . ?
S1 O7 K2A 148.8(4) . 5_667 ?
K3 O7 K1 98.42(6) . 6_566 ?
K3 O7 K1 98.42(6) . 1_556 ?
K3 O7 K2A 87.0(4) . 5_667 ?
Pr1 O2 K1 110.26(6) 7_556 1_556 ?
Pr1 O2 K1 114.48(7) 7_556 7_556 ?
K1 O2 K1 82.06(5) 7_556 1_556 ?
S2 O2 Pr1 101.50(9) . 7_556 ?
S2 O2 K1 108.20(9) . 7_556 ?
S2 O2 K1 138.82(10) . 1_556 ?
Pr1 O5 K1 95.08(6) . 7_556 ?
Pr1 O5 K1 109.11(7) . 2_656 ?
K1 O5 K1 127.02(7) 2_656 7_556 ?
S2 O5 Pr1 143.01(12) . . ?
S2 O5 K1 93.17(8) . 2_656 ?
S2 O5 K1 94.27(9) . 7_556 ?
Pr1 O3 K1 101.31(6) 7_556 . ?
Pr1 O3 K2 130.29(7) 7_556 . ?
K1 O3 K2 89.39(5) . . ?
S2 O3 Pr1 99.32(9) . 7_556 ?
S2 O3 K1 151.22(11) . . ?
S2 O3 K2 92.42(8) . . ?
S2 O3 K2A 107.3(4) . 5_666 ?
K2A O3 K1 83.4(3) 5_666 . ?
S2 K2A S2 110.9(3) 2_656 5_666 ?
S2 K2A O6 113.8(5) 2_656 6_665 ?
S2 K2A O6 79.5(3) 5_666 6_665 ?
S2 K2A O7 122.5(3) 5_666 5_667 ?
S2 K2A O7 122.5(3) 2_656 5_667 ?
O1 K2A S2 65.2(2) 5_666 2_656 ?
O1 K2A S2 65.2(2) 5_666 5_666 ?
O1 K2A O4 145.8(3) 5_666 6_565 ?
O1 K2A O4 145.8(3) 5_666 . ?
O1 K2A O6 62.0(4) 5_666 6_665 ?
O1 K2A O7 119.1(7) 5_666 5_667 ?
O4 K2A S2 26.42(7) 5_666 5_666 ?
O4 K2A S2 87.14(17) 6_565 5_666 ?
O4 K2A S2 148.1(6) . 5_666 ?
O4 K2A S2 26.42(7) 2_656 2_656 ?
O4 K2A S2 91.3(4) 2_656 5_666 ?
O4 K2A S2 148.1(6) 6_565 2_656 ?
O4 K2A S2 87.14(17) . 2_656 ?
O4 K2A S2 91.3(4) 5_666 2_656 ?
O4 K2A O1 68.8(2) 5_666 5_666 ?
O4 K2A O1 68.8(2) 2_656 5_666 ?
O4 K2A O4 95.6(4) 2_656 . ?
O4 K2A O4 67.8(3) 2_656 5_666 ?
O4 K2A O4 134.8(8) 5_666 . ?
O4 K2A O4 95.6(4) 5_666 6_565 ?
O4 K2A O4 66.1(3) 6_565 . ?
O4 K2A O4 134.8(8) 2_656 6_565 ?
O4 K2A O6 118.1(5) . 6_665 ?
O4 K2A O6 103.7(3) 5_666 6_665 ?
O4 K2A O6 129.3(5) 2_656 6_665 ?
O4 K2A O6 94.7(3) 6_565 6_665 ?
O4 K2A O7 58.5(2) . 5_667 ?
O4 K2A O7 145.98(14) 2_656 5_667 ?
O4 K2A O7 58.5(2) 6_565 5_667 ?
O4 K2A O7 145.98(14) 5_666 5_667 ?
O7 K2A O6 61.4(3) 5_667 6_665 ?
O3 K2A S2 25.61(12) 5_666 5_666 ?
O3 K2A S2 25.61(12) 2_656 2_656 ?
O3 K2A S2 128.4(4) 5_666 2_656 ?
O3 K2A S2 128.4(4) 2_656 5_666 ?
O3 K2A O1 67.7(3) 2_656 5_666 ?
O3 K2A O1 67.7(3) 5_666 5_666 ?
O3 K2A O4 114.5(4) 2_656 5_666 ?
O3 K2A O4 78.60(15) 5_666 6_565 ?
O3 K2A O4 52.02(17) 5_666 5_666 ?
O3 K2A O4 114.5(4) 5_666 2_656 ?
O3 K2A O4 78.60(15) 2_656 . ?
O3 K2A O4 144.2(4) 5_666 . ?
O3 K2A O4 144.2(4) 2_656 6_565 ?
O3 K2A O4 52.02(17) 2_656 2_656 ?
O3 K2A O6 96.4(6) 2_656 6_665 ?
O3 K2A O6 56.9(4) 5_666 6_665 ?
O3 K2A O7 98.1(4) 2_656 5_667 ?
O3 K2A O7 98.1(4) 5_666 5_667 ?
O3 K2A O3 135.1(7) 5_666 2_656 ?
K2A K2A O4 65.9(5) 5_666 . ?

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
Pr1 S1 O1 Pr1 -120.32(11) 3_455 . . 7_556 ?
Pr1 S1 O1 Pr1 120.32(11) 7_556 . . 3_455 ?
Pr1 S1 O1 K2A -119.84(6) 7_556 . . 5_666 ?
Pr1 S1 O1 K2A 119.84(6) 3_455 . . 5_666 ?
Pr1 S1 O6 Pr1 62.86(9) 3_455 . . 7_556 ?
Pr1 S1 O6 K1 -95.97(19) 3_455 . . 2_556 ?
Pr1 S1 O6 K1 111.93(8) 7_556 . . 1_556 ?
Pr1 S1 O6 K1 -158.8(2) 7_556 . . 2_556 ?
Pr1 S1 O6 K1 174.79(3) 3_455 . . 1_556 ?
Pr1 S1 O6 K2A -93.9(2) 7_556 . . 1_455 ?
Pr1 S1 O6 K2A -31.0(2) 3_455 . . 1_455 ?
Pr1 S1 O7 K1 -44.44(14) 7_556 . . 1_556 ?
Pr1 S1 O7 K1 44.44(14) 3_455 . . 6_566 ?
Pr1 S1 O7 K1 -174.31(3) 3_455 . . 1_556 ?
Pr1 S1 O7 K1 174.31(3) 7_556 . . 6_566 ?
Pr1 S1 O7 K3 -64.93(7) 3_455 . . . ?
Pr1 S1 O7 K3 64.93(7) 7_556 . . . ?
Pr1 S1 O7 K2A -115.07(7) 7_556 . . 5_667 ?
Pr1 S1 O7 K2A 115.07(7) 3_455 . . 5_667 ?
Pr1 S2 O4 K1 -177.10(3) 7_556 . . 2_656 ?
Pr1 S2 O4 K3 46.18(19) 7_556 . . . ?
Pr1 S2 O4 K2 -74.85(9) 7_556 . . . ?
Pr1 S2 O4 K2A -94.0(4) 7_556 . . . ?
Pr1 S2 O4 K2A -57.9(3) 7_556 . . 5_666 ?
Pr1 S2 O2 K1 -140.29(18) 7_556 . . 1_556 ?
Pr1 S2 O2 K1 120.80(10) 7_556 . . 7_556 ?
Pr1 S2 O5 Pr1 49.7(2) 7_556 . . . ?
Pr1 S2 O5 K1 177.87(3) 7_556 . . 2_656 ?
Pr1 S2 O5 K1 -54.62(9) 7_556 . . 7_556 ?
Pr1 S2 O3 K1 -135.4(3) 7_556 . . . ?
Pr1 S2 O3 K2 131.52(8) 7_556 . . . ?
Pr1 S2 O3 K2A 116.2(4) 7_556 . . 5_666 ?
K1 S1 O1 Pr1 61.32(10) 1_556 . . 7_556 ?
K1 S1 O1 Pr1 178.36(3) 6_566 . . 7_556 ?
K1 S1 O1 Pr1 -61.32(10) 6_566 . . 3_455 ?
K1 S1 O1 Pr1 -178.36(3) 1_556 . . 3_455 ?
K1 S1 O1 K2A 58.52(5) 6_566 . . 5_666 ?
K1 S1 O1 K2A -58.52(5) 1_556 . . 5_666 ?
K1 S1 O6 Pr1 -111.93(8) 1_556 . . 7_556 ?
K1 S1 O6 Pr1 -178.13(4) 6_566 . . 7_556 ?
K1 S1 O6 K1 23.0(3) 6_566 . . 2_556 ?
K1 S1 O6 K1 89.24(19) 1_556 . . 2_556 ?
K1 S1 O6 K1 -66.20(10) 6_566 . . 1_556 ?
K1 S1 O6 K2A 88.0(2) 6_566 . . 1_455 ?
K1 S1 O6 K2A 154.2(2) 1_556 . . 1_455 ?
K1 S1 O7 K1 -141.25(14) 1_556 . . 6_566 ?
K1 S1 O7 K1 141.25(14) 6_566 . . 1_556 ?
K1 S1 O7 K3 109.37(7) 1_556 . . . ?
K1 S1 O7 K3 -109.37(7) 6_566 . . . ?
K1 S1 O7 K2A 70.63(7) 6_566 . . 5_667 ?
K1 S1 O7 K2A -70.63(7) 1_556 . . 5_667 ?
K1 S2 O4 K1 71.86(10) 7_556 . . 2_656 ?
K1 S2 O4 K3 -136.7(2) 2_656 . . . ?
K1 S2 O4 K3 -64.86(18) 7_556 . . . ?
K1 S2 O4 K2 174.10(2) 7_556 . . . ?
K1 S2 O4 K2 102.25(10) 2_656 . . . ?
K1 S2 O4 K2A 119.2(3) 2_656 . . 5_666 ?
K1 S2 O4 K2A -168.9(3) 7_556 . . 5_666 ?
K1 S2 O4 K2A 155.0(4) 7_556 . . . ?
K1 S2 O4 K2A 83.1(4) 2_656 . . . ?
K1 S2 O2 Pr1 -120.80(10) 7_556 . . 7_556 ?
K1 S2 O2 Pr1 169.12(3) 2_656 . . 7_556 ?
K1 S2 O2 K1 28.83(19) 2_656 . . 1_556 ?
K1 S2 O2 K1 98.91(16) 7_556 . . 1_556 ?
K1 S2 O2 K1 -70.08(11) 2_656 . . 7_556 ?
K1 S2 O5 Pr1 -128.2(2) 2_656 . . . ?
K1 S2 O5 Pr1 104.27(19) 7_556 . . . ?
K1 S2 O5 K1 -127.51(8) 7_556 . . 2_656 ?
K1 S2 O5 K1 127.51(8) 2_656 . . 7_556 ?
K1 S2 O3 Pr1 53.17(9) 7_556 . . 7_556 ?
K1 S2 O3 Pr1 -169.84(3) 2_656 . . 7_556 ?
K1 S2 O3 K1 54.8(3) 2_656 . . . ?
K1 S2 O3 K1 -82.2(2) 7_556 . . . ?
K1 S2 O3 K2 -38.33(9) 2_656 . . . ?
K1 S2 O3 K2 -175.31(2) 7_556 . . . ?
K1 S2 O3 K2A -53.7(4) 2_656 . . 5_666 ?
K1 S2 O3 K2A 169.4(4) 7_556 . . 5_666 ?
K3 S1 O1 Pr1 -119.84(6) . . . 3_455 ?
K3 S1 O1 Pr1 119.84(6) . . . 7_556 ?
K3 S1 O1 K2A 0.000(2) . . . 5_666 ?
K3 S1 O6 Pr1 -83.27(8) . . . 7_556 ?
K3 S1 O6 K1 28.65(9) . . . 1_556 ?
K3 S1 O6 K1 117.89(17) . . . 2_556 ?
K3 S1 O6 K2A -177.1(2) . . . 1_455 ?
K3 S1 O7 K1 -109.37(7) . . . 1_556 ?
K3 S1 O7 K1 109.37(7) . . . 6_566 ?
K3 S1 O7 K2A 180.000(7) . . . 5_667 ?
K3 S2 O4 K1 136.7(2) . . . 2_656 ?
K3 S2 O4 K2 -121.03(18) . . . . ?
K3 S2 O4 K2A -140.2(4) . . . . ?
K3 S2 O4 K2A -104.0(3) . . . 5_666 ?
K3 S2 O2 Pr1 111.96(6) . . . 7_556 ?
K3 S2 O2 K1 -28.33(13) . . . 1_556 ?
K3 S2 O2 K1 -127.24(7) . . . 7_556 ?
K3 S2 O5 Pr1 -155.88(13) . . . . ?
K3 S2 O5 K1 -27.66(10) . . . 2_656 ?
K3 S2 O5 K1 99.85(7) . . . 7_556 ?
K3 S2 O3 Pr1 -89.53(7) . . . 7_556 ?
K3 S2 O3 K1 135.1(2) . . . . ?
K3 S2 O3 K2 41.98(7) . . . . ?
K3 S2 O3 K2A 26.7(4) . . . 5_666 ?
K2 S2 O4 K1 -102.25(10) . . . 2_656 ?
K2 S2 O4 K3 121.03(18) . . . . ?
K2 S2 O2 Pr1 62.20(12) . . . 7_556 ?
K2 S2 O2 K1 -177.00(3) . . . 7_556 ?
K2 S2 O2 K1 -78.09(17) . . . 1_556 ?
K2 S2 O5 Pr1 -77.87(19) . . . . ?
K2 S2 O5 K1 50.35(7) . . . 2_656 ?
K2 S2 O5 K1 177.86(2) . . . 7_556 ?
K2 S2 O3 Pr1 -131.52(8) . . . 7_556 ?
K2 S2 O3 K1 93.1(2) . . . . ?
O1 S1 O6 Pr1 1.47(12) . . . 7_556 ?
O1 S1 O6 K1 113.39(10) . . . 1_556 ?
O1 S1 O6 K1 -157.36(19) . . . 2_556 ?
O1 S1 O6 K2A -92.4(2) . . . 1_455 ?
O1 S1 O7 K1 -109.37(7) . . . 1_556 ?
O1 S1 O7 K1 109.37(7) . . . 6_566 ?
O1 S1 O7 K3 0.000(1) . . . . ?
O1 S1 O7 K2A 180.000(8) . . . 5_667 ?
O4 S2 O2 Pr1 117.14(10) . . . 7_556 ?
O4 S2 O2 K1 -23.15(18) . . . 1_556 ?
O4 S2 O2 K1 -122.07(10) . . . 7_556 ?
O4 S2 O5 Pr1 -131.90(18) . . . . ?
O4 S2 O5 K1 -3.69(11) . . . 2_656 ?
O4 S2 O5 K1 123.82(9) . . . 7_556 ?
O4 S2 O3 Pr1 -118.18(9) . . . 7_556 ?
O4 S2 O3 K1 106.5(2) . . . . ?
O4 S2 O3 K2 13.34(10) . . . . ?
O4 S2 O3 K2A -2.0(4) . . . 5_666 ?
O6 S1 O1 Pr1 -119.00(8) 6_565 . . 7_556 ?
O6 S1 O1 Pr1 119.00(8) . . . 3_455 ?
O6 S1 O1 Pr1 1.32(11) 6_565 . . 3_455 ?
O6 S1 O1 Pr1 -1.32(11) . . . 7_556 ?
O6 S1 O1 K2A 121.16(8) 6_565 . . 5_666 ?
O6 S1 O1 K2A -121.16(8) . . . 5_666 ?
O6 S1 O6 Pr1 116.56(9) 6_565 . . 7_556 ?
O6 S1 O6 K1 -42.3(3) 6_565 . . 2_556 ?
O6 S1 O6 K1 -131.51(8) 6_565 . . 1_556 ?
O6 S1 O6 K2A 22.7(2) 6_565 . . 1_455 ?
O6 S1 O7 K1 131.93(8) 6_565 . . 1_556 ?
O6 S1 O7 K1 -9.33(13) 6_565 . . 6_566 ?
O6 S1 O7 K1 -131.93(8) . . . 6_566 ?
O6 S1 O7 K1 9.32(13) . . . 1_556 ?
O6 S1 O7 K3 118.70(8) . . . . ?
O6 S1 O7 K3 -118.70(8) 6_565 . . . ?
O6 S1 O7 K2A -61.30(8) . . . 5_667 ?
O6 S1 O7 K2A 61.30(8) 6_565 . . 5_667 ?
O7 S1 O1 Pr1 119.84(6) . . . 7_556 ?
O7 S1 O1 Pr1 -119.84(6) . . . 3_455 ?
O7 S1 O1 K2A 0.000(2) . . . 5_666 ?
O7 S1 O6 Pr1 -120.63(11) . . . 7_556 ?
O7 S1 O6 K1 -8.71(12) . . . 1_556 ?
O7 S1 O6 K1 80.5(2) . . . 2_556 ?
O7 S1 O6 K2A 145.5(2) . . . 1_455 ?
O2 S2 O4 K1 125.20(10) . . . 2_656 ?
O2 S2 O4 K3 -11.52(19) . . . . ?
O2 S2 O4 K2 -132.56(9) . . . . ?
O2 S2 O4 K2A -151.7(4) . . . . ?
O2 S2 O4 K2A -115.6(3) . . . 5_666 ?
O2 S2 O5 Pr1 105.59(19) . . . . ?
O2 S2 O5 K1 -126.19(9) . . . 2_656 ?
O2 S2 O5 K1 1.32(11) . . . 7_556 ?
O2 S2 O3 Pr1 3.05(11) . . . 7_556 ?
O2 S2 O3 K1 -132.3(2) . . . . ?
O2 S2 O3 K2 134.56(8) . . . . ?
O2 S2 O3 K2A 119.2(4) . . . 5_666 ?
O5 S2 O4 K1 4.41(13) . . . 2_656 ?
O5 S2 O4 K3 -132.31(15) . . . . ?
O5 S2 O4 K2 106.65(10) . . . . ?
O5 S2 O4 K2A 123.6(3) . . . 5_666 ?
O5 S2 O4 K2A 87.5(4) . . . . ?
O5 S2 O2 Pr1 -122.35(10) . . . 7_556 ?
O5 S2 O2 K1 97.36(16) . . . 1_556 ?
O5 S2 O2 K1 -1.55(12) . . . 7_556 ?
O5 S2 O3 Pr1 121.11(10) . . . 7_556 ?
O5 S2 O3 K1 -14.2(3) . . . . ?
O5 S2 O3 K2 -107.37(9) . . . . ?
O5 S2 O3 K2A -122.7(4) . . . 5_666 ?
O3 S2 O4 K1 -117.60(10) . . . 2_656 ?
O3 S2 O4 K3 105.68(16) . . . . ?
O3 S2 O4 K2 -15.35(12) . . . . ?
O3 S2 O4 K2A -34.5(4) . . . . ?
O3 S2 O4 K2A 1.6(3) . . . 5_666 ?
O3 S2 O2 Pr1 -3.14(11) . . . 7_556 ?
O3 S2 O2 K1 -143.42(14) . . . 1_556 ?
O3 S2 O2 K1 117.66(10) . . . 7_556 ?
O3 S2 O5 Pr1 -10.1(2) . . . . ?
O3 S2 O5 K1 -114.39(9) . . . 7_556 ?
O3 S2 O5 K1 118.10(9) . . . 2_656 ?
K2A S2 O4 K1 -119.2(3) 5_666 . . 2_656 ?
K2A S2 O4 K3 104.0(3) 5_666 . . . ?
K2A S2 O4 K2A -36.1(7) 5_666 . . . ?
K2A S2 O2 Pr1 45.5(4) 5_666 . . 7_556 ?
K2A S2 O2 K1 166.3(3) 5_666 . . 7_556 ?
K2A S2 O2 K1 -94.8(4) 5_666 . . 1_556 ?
K2A S2 O5 Pr1 -61.3(5) 5_666 . . . ?
K2A S2 O5 K1 -165.6(4) 5_666 . . 7_556 ?
K2A S2 O5 K1 66.9(4) 5_666 . . 2_656 ?
K2A S2 O3 Pr1 -116.2(4) 5_666 . . 7_556 ?
K2A S2 O3 K1 108.5(5) 5_666 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v5073_0m
_database_code_depnum_ccdc_archive 'CCDC 2150608'
loop_
_audit_author_name
_audit_author_address
'Maria Storm Thomsen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT214_mo_d8v5073_0m       
;
PROBLEM: Atom K2        (Anion/Solvent) ADP max/min Ratio        5.6 prolat
RESPONSE: The anisotropic displacement is large for this position in the series. If the atom is split, the refinement does not converge. 
;
# Added during the CSD deposition process: Friday 04 March 2022 08:54 AM
# end Validation Reply Form

_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ce2 K6 O24 S6'
_chemical_formula_sum            'Ce2 K6 O24 S6'
_chemical_formula_weight         1091.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ce Ce -0.2486 2.6331 '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'
S S 0.1246 0.1234 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.1884(7)
_cell_length_b                   16.3639(13)
_cell_length_c                   7.6768(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.324(3)
_cell_angle_gamma                90
_cell_volume                     1075.25(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100
_cell_measurement_theta_max      36.35
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.650
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    6.040
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1381 before and 0.0812 after correction.
The Ratio of minimum to maximum transmission is 0.7461.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0530
0.00 -1.00 0.00 0.0900
1.00 0.00 0.00 0.0850
-1.00 0.00 0.00 0.0780
1.00 1.00 -2.00 0.0220
-1.00 -1.00 2.00 0.0390

_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.078
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            13325
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1210
_reflns_number_total             1277
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.840
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0250
_refine_ls_restrained_S_all      1.135
_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)+(0.0265P)²+16.9626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(K2A)=0.25*(1-FVAR(2))
 Sof(K2)=0.25*FVAR(2)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_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
Ce1 Ce 0.000000 0.85546(2) 0.500000 0.00556(12) Uani 1 2 d S T P . .
K1 K 0.27939(11) 0.65697(6) 0.88309(13) 0.0091(2) Uani 1 1 d . . . . .
S1 S 0.40371(16) 0.500000 0.1931(2) 0.0033(3) Uani 1 2 d S T P A .
S2 S 0.12254(12) 0.66565(6) 0.31270(14) 0.0054(2) Uani 1 1 d . . . . .
K3 K 0.000000 0.500000 0.000000 0.0316(6) Uani 1 4 d S T P A .
K2 K 0.000000 0.500000 0.500000 0.0218(18) Uani 0.687(17) 4 d S T P A 1
O1 O 0.4997(3) 0.57430(18) 0.2082(4) 0.0052(6) Uani 1 1 d . . . . .
O4 O 0.3550(5) 0.500000 0.3581(6) 0.0079(8) Uani 1 2 d S T P . .
O6 O 0.2698(5) 0.500000 0.0177(6) 0.0060(8) Uani 1 2 d S T P . .
O7 O 0.0160(4) 0.59922(19) 0.2237(4) 0.0097(6) Uani 1 1 d . . . . .
O2 O 0.2397(4) 0.67983(19) 0.2237(4) 0.0092(6) Uani 1 1 d . . . . .
O5 O 0.0309(4) 0.74130(19) 0.3002(5) 0.0105(6) Uani 1 1 d . . . . .
O3 O 0.2149(4) 0.6451(2) 0.5100(4) 0.0103(6) Uani 1 1 d . . . . .
K2A K 0.141(3) 0.500000 0.564(3) 0.050(8) Uani 0.156(8) 2 d S T P A 2


_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
Ce1 S1 3.2267(10) 3_455 ?
Ce1 S1 3.2267(10) 7_566 ?
Ce1 O1 2.516(3) 7_566 ?
Ce1 O1 2.516(3) 8_465 ?
Ce1 O4 2.739(2) 7_566 ?
Ce1 O4 2.739(2) 3_455 ?
Ce1 O2 2.620(3) 7_566 ?
Ce1 O2 2.620(3) 8_465 ?
Ce1 O5 2.498(3) 2_556 ?
Ce1 O5 2.498(3) . ?
Ce1 O3 2.649(3) 7_566 ?
Ce1 O3 2.649(3) 8_465 ?
K1 S1 3.4045(13) 1_556 ?
K1 S2 3.4469(14) 2_556 ?
K1 O1 2.913(3) 1_556 ?
K1 O1 2.735(3) 2_656 ?
K1 O6 2.7821(19) 1_556 ?
K1 O7 2.704(3) 2_556 ?
K1 O2 2.793(3) 1_556 ?
K1 O2 2.780(3) 7_566 ?
K1 O5 3.094(3) 7_566 ?
K1 O5 3.016(3) 2_556 ?
K1 O3 2.712(3) . ?
K1 K2A 3.458(14) . ?
S1 K3 3.4580(14) . ?
S1 O1 1.481(3) 6_565 ?
S1 O1 1.481(3) . ?
S1 O4 1.489(4) . ?
S1 O6 1.457(4) . ?
S2 K3 3.5231(10) . ?
S2 K2 3.4439(10) . ?
S2 O7 1.456(3) . ?
S2 O2 1.489(3) . ?
S2 O5 1.480(3) . ?
S2 O3 1.481(3) . ?
S2 K2A 3.295(8) . ?
K3 O4 3.417(4) . ?
K3 O4 3.417(4) 5_565 ?
K3 O6 2.433(4) 5_565 ?
K3 O6 2.433(4) . ?
K3 O7 2.329(3) . ?
K3 O7 2.329(3) 2 ?
K3 O7 2.329(3) 5_565 ?
K3 O7 2.329(3) 6_565 ?
K2 O7 2.717(3) 5_566 ?
K2 O7 2.717(3) . ?
K2 O7 2.717(3) 6_565 ?
K2 O7 2.717(3) 2_556 ?
K2 O3 3.071(3) 5_566 ?
K2 O3 3.071(3) . ?
K2 O3 3.071(3) 6_565 ?
K2 O3 3.071(3) 2_556 ?
O1 K2A 3.35(3) 5_666 ?
O4 K2A 2.937(18) . ?
O6 K2A 3.248(18) 1_554 ?
O7 K2A 2.930(17) . ?
O7 K2A 3.014(14) 5_566 ?
O3 K2A 2.545(8) . ?
K2A K2A 2.41(6) 5_566 ?

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
S1 Ce1 S1 85.71(4) 7_566 3_455 ?
O1 Ce1 S1 26.37(7) 7_566 7_566 ?
O1 Ce1 S1 103.07(7) 7_566 3_455 ?
O1 Ce1 S1 103.08(7) 8_465 7_566 ?
O1 Ce1 S1 26.37(7) 8_465 3_455 ?
O1 Ce1 O1 125.64(13) 7_566 8_465 ?
O1 Ce1 O4 53.74(11) 8_465 3_455 ?
O1 Ce1 O4 53.74(11) 7_566 7_566 ?
O1 Ce1 O4 78.60(11) 7_566 3_455 ?
O1 Ce1 O4 78.60(11) 8_465 7_566 ?
O1 Ce1 O2 71.01(10) 8_465 8_465 ?
O1 Ce1 O2 121.78(10) 7_566 8_465 ?
O1 Ce1 O2 71.01(10) 7_566 7_566 ?
O1 Ce1 O2 121.78(10) 8_465 7_566 ?
O1 Ce1 O3 110.26(10) 7_566 7_566 ?
O1 Ce1 O3 69.94(10) 8_465 7_566 ?
O1 Ce1 O3 69.94(10) 7_566 8_465 ?
O1 Ce1 O3 110.26(10) 8_465 8_465 ?
O4 Ce1 S1 67.78(9) 7_566 3_455 ?
O4 Ce1 S1 67.78(9) 3_455 7_566 ?
O4 Ce1 S1 27.37(9) 3_455 3_455 ?
O4 Ce1 S1 27.37(9) 7_566 7_566 ?
O4 Ce1 O4 60.53(16) 7_566 3_455 ?
O2 Ce1 S1 69.09(7) 7_566 7_566 ?
O2 Ce1 S1 132.84(7) 8_465 7_566 ?
O2 Ce1 S1 132.84(7) 7_566 3_455 ?
O2 Ce1 S1 69.09(7) 8_465 3_455 ?
O2 Ce1 O4 132.93(11) 7_566 3_455 ?
O2 Ce1 O4 132.93(11) 8_465 7_566 ?
O2 Ce1 O4 72.52(11) 8_465 3_455 ?
O2 Ce1 O4 72.52(11) 7_566 7_566 ?
O2 Ce1 O2 154.53(14) 8_465 7_566 ?
O2 Ce1 O3 126.65(10) 7_566 8_465 ?
O2 Ce1 O3 126.65(10) 8_465 7_566 ?
O2 Ce1 O3 53.23(10) 7_566 7_566 ?
O2 Ce1 O3 53.23(10) 8_465 8_465 ?
O5 Ce1 S1 159.11(8) 2_556 3_455 ?
O5 Ce1 S1 99.33(8) 2_556 7_566 ?
O5 Ce1 S1 159.11(8) . 7_566 ?
O5 Ce1 S1 99.33(8) . 3_455 ?
O5 Ce1 O1 76.03(10) 2_556 7_566 ?
O5 Ce1 O1 157.59(10) 2_556 8_465 ?
O5 Ce1 O1 76.03(10) . 8_465 ?
O5 Ce1 O1 157.59(10) . 7_566 ?
O5 Ce1 O4 123.31(12) 2_556 7_566 ?
O5 Ce1 O4 137.95(12) 2_556 3_455 ?
O5 Ce1 O4 123.31(12) . 3_455 ?
O5 Ce1 O4 137.95(12) . 7_566 ?
O5 Ce1 O2 67.18(10) 2_556 7_566 ?
O5 Ce1 O2 67.18(10) . 8_465 ?
O5 Ce1 O2 93.34(10) . 7_566 ?
O5 Ce1 O2 93.34(10) 2_556 8_465 ?
O5 Ce1 O5 83.20(15) 2_556 . ?
O5 Ce1 O3 110.48(10) 2_556 7_566 ?
O5 Ce1 O3 69.20(10) 2_556 8_465 ?
O5 Ce1 O3 69.20(10) . 7_566 ?
O5 Ce1 O3 110.48(10) . 8_465 ?
O3 Ce1 S1 90.70(7) 8_465 3_455 ?
O3 Ce1 S1 89.59(8) 7_566 3_455 ?
O3 Ce1 S1 90.70(7) 7_566 7_566 ?
O3 Ce1 S1 89.59(8) 8_465 7_566 ?
O3 Ce1 O4 70.82(11) 7_566 7_566 ?
O3 Ce1 O4 109.55(11) 7_566 3_455 ?
O3 Ce1 O4 70.82(11) 8_465 3_455 ?
O3 Ce1 O4 109.55(11) 8_465 7_566 ?
O3 Ce1 O3 179.60(15) 8_465 7_566 ?
S1 K1 S2 111.71(4) 1_556 2_556 ?
S1 K1 K2A 83.0(3) 1_556 . ?
S2 K1 K2A 70.2(4) 2_556 . ?
O1 K1 S1 25.64(6) 1_556 1_556 ?
O1 K1 S1 73.41(7) 2_656 1_556 ?
O1 K1 S2 133.33(7) 2_656 2_556 ?
O1 K1 S2 133.89(7) 1_556 2_556 ?
O1 K1 O1 68.94(11) 2_656 1_556 ?
O1 K1 O6 76.42(11) 2_656 1_556 ?
O1 K1 O2 111.89(9) 2_656 7_566 ?
O1 K1 O2 131.91(10) 2_656 1_556 ?
O1 K1 O5 140.43(10) 2_656 2_556 ?
O1 K1 O5 107.99(9) 1_556 7_566 ?
O1 K1 O5 148.95(9) 1_556 2_556 ?
O1 K1 O5 63.65(9) 2_656 7_566 ?
O1 K1 K2A 64.4(4) 2_656 . ?
O1 K1 K2A 103.0(3) 1_556 . ?
O6 K1 S1 24.71(9) 1_556 1_556 ?
O6 K1 S2 91.51(9) 1_556 2_556 ?
O6 K1 O1 50.12(10) 1_556 1_556 ?
O6 K1 O2 75.13(11) 1_556 1_556 ?
O6 K1 O5 116.33(11) 1_556 2_556 ?
O6 K1 O5 139.90(11) 1_556 7_566 ?
O6 K1 K2A 61.6(2) 1_556 . ?
O7 K1 S1 89.59(7) 2_556 1_556 ?
O7 K1 S2 23.67(7) 2_556 2_556 ?
O7 K1 O1 120.41(10) 2_556 2_656 ?
O7 K1 O1 113.93(9) 2_556 1_556 ?
O7 K1 O6 68.05(11) 2_556 1_556 ?
O7 K1 O2 107.30(10) 2_556 7_566 ?
O7 K1 O2 82.67(10) 2_556 1_556 ?
O7 K1 O5 49.01(9) 2_556 2_556 ?
O7 K1 O5 136.00(10) 2_556 7_566 ?
O7 K1 O3 81.08(10) 2_556 . ?
O7 K1 K2A 57.0(4) 2_556 . ?
O2 K1 S1 64.62(7) 1_556 1_556 ?
O2 K1 S1 154.15(8) 7_566 1_556 ?
O2 K1 S2 85.35(7) 1_556 2_556 ?
O2 K1 S2 83.63(7) 7_566 2_556 ?
O2 K1 O1 63.03(9) 1_556 1_556 ?
O2 K1 O1 130.43(10) 7_566 1_556 ?
O2 K1 O6 171.58(11) 7_566 1_556 ?
O2 K1 O2 97.55(9) 7_566 1_556 ?
O2 K1 O5 48.30(9) 7_566 7_566 ?
O2 K1 O5 58.35(9) 7_566 2_556 ?
O2 K1 O5 87.27(10) 1_556 2_556 ?
O2 K1 O5 129.83(10) 1_556 7_566 ?
O2 K1 K2A 122.5(2) 7_566 . ?
O2 K1 K2A 128.6(2) 1_556 . ?
O5 K1 S1 133.73(7) 2_556 1_556 ?
O5 K1 S1 128.51(7) 7_566 1_556 ?
O5 K1 S2 118.09(7) 7_566 2_556 ?
O5 K1 S2 25.37(6) 2_556 2_556 ?
O5 K1 O5 97.76(7) 2_556 7_566 ?
O5 K1 K2A 88.1(4) 2_556 . ?
O5 K1 K2A 101.6(2) 7_566 . ?
O3 K1 S1 124.97(8) . 1_556 ?
O3 K1 S2 75.78(7) . 2_556 ?
O3 K1 O1 133.53(10) . 1_556 ?
O3 K1 O1 65.89(9) . 2_656 ?
O3 K1 O6 107.58(11) . 1_556 ?
O3 K1 O2 160.94(10) . 1_556 ?
O3 K1 O2 77.96(10) . 7_566 ?
O3 K1 O5 74.55(10) . 2_556 ?
O3 K1 O5 60.08(10) . 7_566 ?
O3 K1 K2A 46.81(18) . . ?
Ce1 S1 Ce1 94.29(4) 7_566 3_545 ?
Ce1 S1 K1 83.719(18) 3_545 6_564 ?
Ce1 S1 K1 175.36(5) 7_566 6_564 ?
Ce1 S1 K1 83.719(18) 7_566 1_554 ?
Ce1 S1 K1 175.36(5) 3_545 1_554 ?
Ce1 S1 K3 106.24(3) 3_545 . ?
Ce1 S1 K3 106.24(3) 7_566 . ?
K1 S1 K1 97.96(5) 6_564 1_554 ?
K1 S1 K3 70.45(3) 6_564 . ?
K1 S1 K3 70.45(3) 1_554 . ?
O1 S1 Ce1 48.99(12) 6_565 3_545 ?
O1 S1 Ce1 48.99(12) . 7_566 ?
O1 S1 Ce1 123.16(14) . 3_545 ?
O1 S1 Ce1 123.16(14) 6_565 7_566 ?
O1 S1 K1 135.46(14) 6_565 1_554 ?
O1 S1 K1 135.46(14) . 6_564 ?
O1 S1 K1 58.29(12) 6_565 6_564 ?
O1 S1 K1 58.29(12) . 1_554 ?
O1 S1 K3 123.27(12) 6_565 . ?
O1 S1 K3 123.28(12) . . ?
O1 S1 O1 110.3(2) . 6_565 ?
O1 S1 O4 106.72(16) 6_565 . ?
O1 S1 O4 106.72(16) . . ?
O4 S1 Ce1 57.74(9) . 3_545 ?
O4 S1 Ce1 57.74(9) . 7_566 ?
O4 S1 K1 117.82(10) . 6_564 ?
O4 S1 K1 117.82(10) . 1_554 ?
O4 S1 K3 75.97(18) . . ?
O6 S1 Ce1 126.16(8) . 3_545 ?
O6 S1 Ce1 126.16(8) . 7_566 ?
O6 S1 K1 52.98(6) . 1_554 ?
O6 S1 K1 52.98(6) . 6_564 ?
O6 S1 K3 35.90(17) . . ?
O6 S1 O1 110.54(15) . 6_565 ?
O6 S1 O1 110.55(15) . . ?
O6 S1 O4 111.9(3) . . ?
Ce1 S2 K1 83.08(3) 7_566 7_566 ?
Ce1 S2 K1 171.53(4) 7_566 2_556 ?
Ce1 S2 K3 104.16(3) 7_566 . ?
Ce1 S2 K2 100.94(3) 7_566 . ?
Ce1 S2 K2A 80.5(5) 7_566 . ?
K1 S2 K1 104.30(3) 2_556 7_566 ?
K1 S2 K3 69.20(2) 2_556 . ?
K3 S2 K1 114.21(3) . 7_566 ?
K2 S2 K1 175.56(4) . 7_566 ?
K2 S2 K1 71.85(3) . 2_556 ?
K2 S2 K3 66.851(19) . . ?
O7 S2 Ce1 123.69(14) . 7_566 ?
O7 S2 K1 48.22(13) . 2_556 ?
O7 S2 K1 130.23(14) . 7_566 ?
O7 S2 K3 27.40(13) . . ?
O7 S2 K2 48.86(13) . . ?
O7 S2 O2 112.09(19) . . ?
O7 S2 O5 108.94(19) . . ?
O7 S2 O3 110.35(19) . . ?
O7 S2 K2A 62.8(4) . . ?
O2 S2 Ce1 52.17(13) . 7_566 ?
O2 S2 K1 48.52(13) . 7_566 ?
O2 S2 K1 130.20(14) . 2_556 ?
O2 S2 K3 84.97(13) . . ?
O2 S2 K2 135.67(13) . . ?
O2 S2 K2A 120.4(4) . . ?
O5 S2 Ce1 127.37(14) . 7_566 ?
O5 S2 K1 60.81(13) . 7_566 ?
O5 S2 K1 60.82(13) . 2_556 ?
O5 S2 K3 124.47(14) . . ?
O5 S2 K2 114.89(14) . . ?
O5 S2 O2 109.21(19) . . ?
O5 S2 O3 110.91(19) . . ?
O5 S2 K2A 129.3(3) . . ?
O3 S2 Ce1 53.26(13) . 7_566 ?
O3 S2 K1 124.13(14) . 2_556 ?
O3 S2 K1 118.80(14) . 7_566 ?
O3 S2 K3 116.40(14) . . ?
O3 S2 K2 63.06(13) . . ?
O3 S2 O2 105.31(19) . . ?
O3 S2 K2A 47.7(4) . . ?
K2A S2 K3 72.6(3) . . ?
S1 K3 S1 180.00(5) . 5_565 ?
S1 K3 S2 71.38(2) 5_565 5_565 ?
S1 K3 S2 71.38(2) . 6_565 ?
S1 K3 S2 108.62(2) . 5_565 ?
S1 K3 S2 108.62(2) 5_565 6_565 ?
S2 K3 S2 79.40(3) 5_565 6_565 ?
O4 K3 S1 25.00(7) . . ?
O4 K3 S1 155.00(7) 5_565 . ?
O4 K3 S1 155.00(7) . 5_565 ?
O4 K3 S1 25.00(7) 5_565 5_565 ?
O4 K3 S2 121.55(3) . 5_565 ?
O4 K3 S2 58.45(3) . 6_565 ?
O4 K3 S2 121.55(3) 5_565 6_565 ?
O4 K3 S2 58.45(3) 5_565 5_565 ?
O4 K3 O4 180.0 . 5_565 ?
O6 K3 S1 159.45(10) 5_565 . ?
O6 K3 S1 20.55(10) 5_565 5_565 ?
O6 K3 S1 20.55(10) . . ?
O6 K3 S1 159.45(10) . 5_565 ?
O6 K3 S2 83.99(7) 5_565 5_565 ?
O6 K3 S2 96.01(7) 5_565 6_565 ?
O6 K3 S2 83.99(7) . 6_565 ?
O6 K3 S2 96.01(7) . 5_565 ?
O6 K3 O4 45.56(12) . . ?
O6 K3 O4 45.56(12) 5_565 5_565 ?
O6 K3 O4 134.44(12) 5_565 . ?
O6 K3 O4 134.44(12) . 5_565 ?
O6 K3 O6 180.0 . 5_565 ?
O7 K3 S1 85.04(8) 5_565 5_565 ?
O7 K3 S1 94.96(8) 2 . ?
O7 K3 S1 94.96(8) 5_565 . ?
O7 K3 S1 94.96(8) 6_565 5_565 ?
O7 K3 S1 94.96(8) . 5_565 ?
O7 K3 S1 85.04(8) 2 5_565 ?
O7 K3 S1 85.04(8) 6_565 . ?
O7 K3 S1 85.04(8) . . ?
O7 K3 S2 83.39(8) 5_565 6_565 ?
O7 K3 S2 163.28(8) . 5_565 ?
O7 K3 S2 83.39(8) 6_565 5_565 ?
O7 K3 S2 16.73(8) 6_565 6_565 ?
O7 K3 S2 16.73(8) 5_565 5_565 ?
O7 K3 S2 163.27(8) 2 6_565 ?
O7 K3 S2 96.61(8) . 6_565 ?
O7 K3 S2 96.61(8) 2 5_565 ?
O7 K3 O4 112.28(9) 2 . ?
O7 K3 O4 112.28(9) 6_565 5_565 ?
O7 K3 O4 67.72(9) 2 5_565 ?
O7 K3 O4 67.72(9) 5_565 5_565 ?
O7 K3 O4 67.72(9) . . ?
O7 K3 O4 67.72(9) 6_565 . ?
O7 K3 O4 112.28(9) 5_565 . ?
O7 K3 O4 112.28(9) . 5_565 ?
O7 K3 O6 80.27(10) 5_565 . ?
O7 K3 O6 99.73(10) 5_565 5_565 ?
O7 K3 O6 99.73(10) . . ?
O7 K3 O6 99.73(10) 6_565 . ?
O7 K3 O6 80.27(10) 6_565 5_565 ?
O7 K3 O6 80.27(10) 2 . ?
O7 K3 O6 80.27(10) . 5_565 ?
O7 K3 O6 99.73(10) 2 5_565 ?
O7 K3 O7 88.40(16) . 6_565 ?
O7 K3 O7 180.0 . 5_565 ?
O7 K3 O7 180.00(11) 6_565 2 ?
O7 K3 O7 91.60(16) . 2 ?
O7 K3 O7 88.40(16) 5_565 2 ?
O7 K3 O7 91.60(16) 5_565 6_565 ?
S2 K2 S2 180.0 . 5_566 ?
S2 K2 S2 180.0 6_565 2_556 ?
S2 K2 S2 76.17(3) . 2_556 ?
S2 K2 S2 103.83(3) 2_556 5_566 ?
S2 K2 S2 103.83(3) . 6_565 ?
S2 K2 S2 76.17(3) 6_565 5_566 ?
O7 K2 S2 91.47(7) . 6_565 ?
O7 K2 S2 88.53(7) 6_565 5_566 ?
O7 K2 S2 156.20(7) 2_556 6_565 ?
O7 K2 S2 91.48(7) 6_565 . ?
O7 K2 S2 23.80(7) 5_566 5_566 ?
O7 K2 S2 156.20(7) 6_565 2_556 ?
O7 K2 S2 23.80(7) 6_565 6_565 ?
O7 K2 S2 23.80(7) 2_556 2_556 ?
O7 K2 S2 91.47(7) 2_556 5_566 ?
O7 K2 S2 91.47(7) 5_566 2_556 ?
O7 K2 S2 156.20(7) . 5_566 ?
O7 K2 S2 88.53(7) . 2_556 ?
O7 K2 S2 88.52(7) 2_556 . ?
O7 K2 S2 156.20(7) 5_566 . ?
O7 K2 S2 23.80(7) . . ?
O7 K2 S2 88.53(7) 5_566 6_565 ?
O7 K2 O7 180.0 6_565 2_556 ?
O7 K2 O7 106.61(13) 2_556 . ?
O7 K2 O7 73.39(13) 6_565 . ?
O7 K2 O7 106.61(13) 6_565 5_566 ?
O7 K2 O7 73.39(13) 2_556 5_566 ?
O7 K2 O7 180.0 5_566 . ?
O7 K2 O3 74.64(9) 2_556 . ?
O7 K2 O3 131.24(9) 2_556 6_565 ?
O7 K2 O3 131.24(9) . 5_566 ?
O7 K2 O3 131.24(9) 5_566 . ?
O7 K2 O3 105.36(9) . 6_565 ?
O7 K2 O3 105.36(9) 6_565 . ?
O7 K2 O3 48.76(9) 6_565 6_565 ?
O7 K2 O3 48.76(9) 2_556 2_556 ?
O7 K2 O3 74.64(9) 5_566 6_565 ?
O7 K2 O3 74.64(9) . 2_556 ?
O7 K2 O3 48.76(9) . . ?
O7 K2 O3 48.76(9) 5_566 5_566 ?
O7 K2 O3 105.36(9) 5_566 2_556 ?
O7 K2 O3 74.64(9) 6_565 5_566 ?
O7 K2 O3 105.36(9) 2_556 5_566 ?
O7 K2 O3 131.24(9) 6_565 2_556 ?
O3 K2 S2 154.55(6) 5_566 . ?
O3 K2 S2 71.68(6) 5_566 6_565 ?
O3 K2 S2 154.55(6) . 5_566 ?
O3 K2 S2 108.32(6) 6_565 . ?
O3 K2 S2 71.68(6) 6_565 5_566 ?
O3 K2 S2 71.68(6) 2_556 . ?
O3 K2 S2 108.32(6) . 6_565 ?
O3 K2 S2 25.45(6) . . ?
O3 K2 S2 25.45(6) 6_565 6_565 ?
O3 K2 S2 108.32(6) 5_566 2_556 ?
O3 K2 S2 108.32(6) 2_556 5_566 ?
O3 K2 S2 154.55(6) 6_565 2_556 ?
O3 K2 S2 154.55(6) 2_556 6_565 ?
O3 K2 S2 25.45(6) 2_556 2_556 ?
O3 K2 S2 71.68(6) . 2_556 ?
O3 K2 S2 25.45(6) 5_566 5_566 ?
O3 K2 O3 180.00(13) 5_566 . ?
O3 K2 O3 180.0 6_565 2_556 ?
O3 K2 O3 101.29(12) 5_566 2_556 ?
O3 K2 O3 101.29(12) 6_565 . ?
O3 K2 O3 78.71(12) 2_556 . ?
O3 K2 O3 78.71(12) 5_566 6_565 ?
Ce1 O1 K1 103.97(10) 7_566 2_656 ?
Ce1 O1 K1 109.04(10) 7_566 1_554 ?
Ce1 O1 K2A 91.1(2) 7_566 5_666 ?
K1 O1 K1 84.25(9) 2_656 1_554 ?
K1 O1 K2A 68.3(2) 2_656 5_666 ?
K1 O1 K2A 149.5(2) 1_554 5_666 ?
S1 O1 Ce1 104.64(15) . 7_566 ?
S1 O1 K1 96.07(14) . 1_554 ?
S1 O1 K1 149.55(18) . 2_656 ?
S1 O1 K2A 100.9(2) . 5_666 ?
Ce1 O4 Ce1 119.47(16) 7_566 3_545 ?
Ce1 O4 K3 120.26(8) 7_566 . ?
Ce1 O4 K3 120.26(8) 3_545 . ?
Ce1 O4 K2A 96.3(3) 3_545 . ?
Ce1 O4 K2A 96.3(3) 7_566 . ?
S1 O4 Ce1 94.89(12) . 7_566 ?
S1 O4 Ce1 94.89(12) . 3_545 ?
S1 O4 K3 79.03(18) . . ?
S1 O4 K2A 157.6(6) . . ?
K2A O4 K3 78.6(5) . . ?
K1 O6 K1 134.82(17) 6_564 1_554 ?
K1 O6 K2A 69.50(11) 1_554 1_554 ?
K1 O6 K2A 69.50(11) 6_564 1_554 ?
S1 O6 K1 102.31(11) . 6_564 ?
S1 O6 K1 102.31(11) . 1_554 ?
S1 O6 K3 123.5(2) . . ?
S1 O6 K2A 148.0(5) . 1_554 ?
K3 O6 K1 98.54(10) . 6_564 ?
K3 O6 K1 98.54(10) . 1_554 ?
K3 O6 K2A 88.5(5) . 1_554 ?
K1 O7 K2 96.44(10) 2_556 . ?
K1 O7 K2A 74.2(5) 2_556 5_566 ?
K1 O7 K2A 119.2(5) 2_556 . ?
S2 O7 K1 108.11(17) . 2_556 ?
S2 O7 K3 135.87(19) . . ?
S2 O7 K2 107.33(17) . . ?
S2 O7 K2A 91.0(4) . . ?
S2 O7 K2A 121.4(4) . 5_566 ?
K3 O7 K1 103.46(11) . 2_556 ?
K3 O7 K2 98.76(11) . . ?
K3 O7 K2A 96.3(2) . 5_566 ?
K3 O7 K2A 99.78(19) . . ?
K2 O7 K2A 23.5(5) . 5_566 ?
Ce1 O2 K1 109.70(11) 7_566 1_554 ?
Ce1 O2 K1 113.06(12) 7_566 7_566 ?
K1 O2 K1 82.45(9) 7_566 1_554 ?
S2 O2 Ce1 101.16(16) . 7_566 ?
S2 O2 K1 107.83(16) . 7_566 ?
S2 O2 K1 140.47(19) . 1_554 ?
Ce1 O5 K1 109.22(11) . 2_556 ?
Ce1 O5 K1 94.91(10) . 7_566 ?
K1 O5 K1 128.86(12) 2_556 7_566 ?
S2 O5 Ce1 140.8(2) . . ?
S2 O5 K1 94.50(15) . 7_566 ?
S2 O5 K1 93.80(15) . 2_556 ?
Ce1 O3 K1 101.08(11) 7_566 . ?
Ce1 O3 K2 129.06(12) 7_566 . ?
K1 O3 K2 88.48(9) . . ?
S2 O3 Ce1 100.13(15) . 7_566 ?
S2 O3 K1 152.61(19) . . ?
S2 O3 K2 91.49(15) . . ?
S2 O3 K2A 106.9(6) . . ?
K2A O3 K1 82.2(4) . . ?
S2 K2A S2 110.7(4) . 6_565 ?
S2 K2A O1 80.7(4) . 2_656 ?
S2 K2A O1 115.7(7) 6_565 2_656 ?
O4 K2A S2 65.6(2) . 6_565 ?
O4 K2A S2 65.6(2) . . ?
O4 K2A O1 63.6(5) . 2_656 ?
O4 K2A O6 121.5(9) . 1_556 ?
O4 K2A O7 146.8(3) . 2_556 ?
O4 K2A O7 146.8(3) . 5_566 ?
O6 K2A S2 123.3(4) 1_556 6_565 ?
O6 K2A S2 123.3(4) 1_556 . ?
O6 K2A O1 62.2(5) 1_556 2_656 ?
O7 K2A S2 86.6(2) 5_566 6_565 ?
O7 K2A S2 26.23(9) . . ?
O7 K2A S2 26.23(9) 6_565 6_565 ?
O7 K2A S2 90.8(4) 6_565 . ?
O7 K2A S2 90.8(4) . 6_565 ?
O7 K2A S2 86.6(2) 2_556 . ?
O7 K2A S2 145.8(8) 2_556 6_565 ?
O7 K2A S2 145.8(8) 5_566 . ?
O7 K2A O1 119.1(6) 5_566 2_656 ?
O7 K2A O1 104.8(4) . 2_656 ?
O7 K2A O1 95.5(4) 2_556 2_656 ?
O7 K2A O1 131.1(6) 6_565 2_656 ?
O7 K2A O4 69.1(3) . . ?
O7 K2A O4 69.1(3) 6_565 . ?
O7 K2A O6 58.6(2) 5_566 1_556 ?
O7 K2A O6 145.87(16) . 1_556 ?
O7 K2A O6 145.87(16) 6_565 1_556 ?
O7 K2A O6 58.6(2) 2_556 1_556 ?
O7 K2A O7 132.2(10) 6_565 2_556 ?
O7 K2A O7 94.3(5) . 2_556 ?
O7 K2A O7 65.2(3) 2_556 5_566 ?
O7 K2A O7 94.3(5) 6_565 5_566 ?
O7 K2A O7 132.2(10) . 5_566 ?
O7 K2A O7 67.3(4) 6_565 . ?
O3 K2A S2 129.3(5) 6_565 . ?
O3 K2A S2 129.3(5) . 6_565 ?
O3 K2A S2 25.48(15) . . ?
O3 K2A S2 25.48(15) 6_565 6_565 ?
O3 K2A O1 58.4(5) . 2_656 ?
O3 K2A O1 98.7(8) 6_565 2_656 ?
O3 K2A O4 69.0(4) 6_565 . ?
O3 K2A O4 69.0(4) . . ?
O3 K2A O6 99.1(5) . 1_556 ?
O3 K2A O6 99.2(5) 6_565 1_556 ?
O3 K2A O7 78.09(18) 6_565 5_566 ?
O3 K2A O7 51.7(2) . . ?
O3 K2A O7 51.7(2) 6_565 6_565 ?
O3 K2A O7 114.4(5) . 6_565 ?
O3 K2A O7 114.4(5) 6_565 . ?
O3 K2A O7 143.0(4) . 5_566 ?
O3 K2A O7 143.0(4) 6_565 2_556 ?
O3 K2A O7 78.09(18) . 2_556 ?
O3 K2A O3 137.9(8) 6_565 . ?
K2A K2A S2 86.8(7) 5_566 . ?
K2A K2A O4 127.8(10) 5_566 . ?
K2A K2A O7 67.9(8) 5_566 . ?
K2A K2A O3 104.2(7) 5_566 . ?

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
Ce1 S1 O1 Ce1 -63.26(16) 3_545 . . 7_566 ?
Ce1 S1 O1 K1 96.2(3) 3_545 . . 2_656 ?
Ce1 S1 O1 K1 -111.52(14) 7_566 . . 1_554 ?
Ce1 S1 O1 K1 159.5(4) 7_566 . . 2_656 ?
Ce1 S1 O1 K1 -174.78(5) 3_545 . . 1_554 ?
Ce1 S1 O1 K2A 94.0(2) 7_566 . . 5_666 ?
Ce1 S1 O1 K2A 30.8(3) 3_545 . . 5_666 ?
Ce1 S1 O4 Ce1 -120.19(19) 7_566 . . 3_545 ?
Ce1 S1 O4 Ce1 120.19(19) 3_545 . . 7_566 ?
Ce1 S1 O4 K3 -119.90(9) 3_545 . . . ?
Ce1 S1 O4 K3 119.90(9) 7_566 . . . ?
Ce1 S1 O4 K2A 119.90(9) 7_566 . . . ?
Ce1 S1 O4 K2A -119.90(10) 3_545 . . . ?
Ce1 S1 O6 K1 174.32(6) 3_545 . . 1_554 ?
Ce1 S1 O6 K1 43.9(2) 7_566 . . 1_554 ?
Ce1 S1 O6 K1 -43.9(2) 3_545 . . 6_564 ?
Ce1 S1 O6 K1 -174.32(6) 7_566 . . 6_564 ?
Ce1 S1 O6 K3 -65.23(13) 7_566 . . . ?
Ce1 S1 O6 K3 65.23(13) 3_545 . . . ?
Ce1 S1 O6 K2A 114.77(13) 7_566 . . 1_554 ?
Ce1 S1 O6 K2A -114.77(13) 3_545 . . 1_554 ?
Ce1 S2 O7 K1 176.81(5) 7_566 . . 2_556 ?
Ce1 S2 O7 K3 -49.7(3) 7_566 . . . ?
Ce1 S2 O7 K2 73.76(17) 7_566 . . . ?
Ce1 S2 O7 K2A 94.6(5) 7_566 . . 5_566 ?
Ce1 S2 O7 K2A 55.5(4) 7_566 . . . ?
Ce1 S2 O2 K1 141.2(3) 7_566 . . 1_554 ?
Ce1 S2 O2 K1 -118.87(18) 7_566 . . 7_566 ?
Ce1 S2 O5 Ce1 -50.3(4) 7_566 . . . ?
Ce1 S2 O5 K1 53.10(17) 7_566 . . 7_566 ?
Ce1 S2 O5 K1 -177.41(6) 7_566 . . 2_556 ?
Ce1 S2 O3 K1 140.3(5) 7_566 . . . ?
Ce1 S2 O3 K2 -130.16(14) 7_566 . . . ?
Ce1 S2 O3 K2A -113.7(5) 7_566 . . . ?
K1 S1 O1 Ce1 111.52(14) 1_554 . . 7_566 ?
K1 S1 O1 Ce1 178.20(7) 6_564 . . 7_566 ?
K1 S1 O1 K1 66.68(18) 6_564 . . 1_554 ?
K1 S1 O1 K1 -22.3(5) 6_564 . . 2_656 ?
K1 S1 O1 K1 -89.0(3) 1_554 . . 2_656 ?
K1 S1 O1 K2A -154.5(3) 1_554 . . 5_666 ?
K1 S1 O1 K2A -87.8(3) 6_564 . . 5_666 ?
K1 S1 O4 Ce1 61.36(18) 6_564 . . 3_545 ?
K1 S1 O4 Ce1 178.45(5) 1_554 . . 3_545 ?
K1 S1 O4 Ce1 -61.36(18) 1_554 . . 7_566 ?
K1 S1 O4 Ce1 -178.45(5) 6_564 . . 7_566 ?
K1 S1 O4 K3 -58.55(9) 6_564 . . . ?
K1 S1 O4 K3 58.55(9) 1_554 . . . ?
K1 S1 O4 K2A 58.55(9) 1_554 . . . ?
K1 S1 O4 K2A -58.55(9) 6_564 . . . ?
K1 S1 O6 K1 -141.8(2) 6_564 . . 1_554 ?
K1 S1 O6 K1 141.8(2) 1_554 . . 6_564 ?
K1 S1 O6 K3 109.09(12) 6_564 . . . ?
K1 S1 O6 K3 -109.09(12) 1_554 . . . ?
K1 S1 O6 K2A 70.91(12) 1_554 . . 1_554 ?
K1 S1 O6 K2A -70.91(12) 6_564 . . 1_554 ?
K1 S2 O7 K1 -71.22(19) 7_566 . . 2_556 ?
K1 S2 O7 K3 133.5(3) 2_556 . . . ?
K1 S2 O7 K3 62.3(3) 7_566 . . . ?
K1 S2 O7 K2 -103.05(18) 2_556 . . . ?
K1 S2 O7 K2 -174.27(5) 7_566 . . . ?
K1 S2 O7 K2A 167.5(4) 7_566 . . . ?
K1 S2 O7 K2A -153.4(5) 7_566 . . 5_566 ?
K1 S2 O7 K2A -82.2(5) 2_556 . . 5_566 ?
K1 S2 O7 K2A -121.3(4) 2_556 . . . ?
K1 S2 O2 Ce1 118.87(18) 7_566 . . 7_566 ?
K1 S2 O2 Ce1 -169.53(6) 2_556 . . 7_566 ?
K1 S2 O2 K1 71.60(19) 2_556 . . 7_566 ?
K1 S2 O2 K1 -100.0(3) 7_566 . . 1_554 ?
K1 S2 O2 K1 -28.4(4) 2_556 . . 1_554 ?
K1 S2 O5 Ce1 -103.4(3) 7_566 . . . ?
K1 S2 O5 Ce1 127.1(3) 2_556 . . . ?
K1 S2 O5 K1 -129.49(14) 2_556 . . 7_566 ?
K1 S2 O5 K1 129.49(14) 7_566 . . 2_556 ?
K1 S2 O3 Ce1 -54.40(15) 7_566 . . 7_566 ?
K1 S2 O3 Ce1 170.10(5) 2_556 . . 7_566 ?
K1 S2 O3 K1 -49.6(5) 2_556 . . . ?
K1 S2 O3 K1 85.9(4) 7_566 . . . ?
K1 S2 O3 K2 39.94(15) 2_556 . . . ?
K1 S2 O3 K2 175.44(4) 7_566 . . . ?
K1 S2 O3 K2A -168.1(5) 7_566 . . . ?
K1 S2 O3 K2A 56.4(5) 2_556 . . . ?
K3 S1 O1 Ce1 82.68(15) . . . 7_566 ?
K3 S1 O1 K1 -117.8(3) . . . 2_656 ?
K3 S1 O1 K1 -28.84(16) . . . 1_554 ?
K3 S1 O1 K2A 176.7(2) . . . 5_666 ?
K3 S1 O4 Ce1 119.90(9) . . . 3_545 ?
K3 S1 O4 Ce1 -119.90(9) . . . 7_566 ?
K3 S1 O4 K2A 0.000(10) . . . . ?
K3 S1 O6 K1 -109.09(12) . . . 6_564 ?
K3 S1 O6 K1 109.09(12) . . . 1_554 ?
K3 S1 O6 K2A 180.000(2) . . . 1_554 ?
K3 S2 O7 K1 -133.5(3) . . . 2_556 ?
K3 S2 O7 K2 123.4(3) . . . . ?
K3 S2 O7 K2A 105.2(5) . . . . ?
K3 S2 O7 K2A 144.3(6) . . . 5_566 ?
K3 S2 O2 Ce1 -112.28(10) . . . 7_566 ?
K3 S2 O2 K1 128.85(12) . . . 7_566 ?
K3 S2 O2 K1 28.9(2) . . . 1_554 ?
K3 S2 O5 Ce1 155.85(19) . . . . ?
K3 S2 O5 K1 -100.73(11) . . . 7_566 ?
K3 S2 O5 K1 28.76(17) . . . 2_556 ?
K3 S2 O3 Ce1 88.29(12) . . . 7_566 ?
K3 S2 O3 K1 -131.4(4) . . . . ?
K3 S2 O3 K2 -41.87(12) . . . . ?
K3 S2 O3 K2A -25.4(5) . . . . ?
K2 S2 O7 K1 103.05(18) . . . 2_556 ?
K2 S2 O7 K3 -123.4(3) . . . . ?
K2 S2 O2 Ce1 -63.2(2) . . . 7_566 ?
K2 S2 O2 K1 78.0(3) . . . 1_554 ?
K2 S2 O2 K1 177.94(6) . . . 7_566 ?
K2 S2 O5 Ce1 77.8(3) . . . . ?
K2 S2 O5 K1 -49.28(13) . . . 2_556 ?
K2 S2 O5 K1 -178.77(4) . . . 7_566 ?
K2 S2 O3 Ce1 130.16(14) . . . 7_566 ?
K2 S2 O3 K1 -89.6(4) . . . . ?
O1 S1 O1 Ce1 -116.82(16) 6_565 . . 7_566 ?
O1 S1 O1 K1 131.66(15) 6_565 . . 1_554 ?
O1 S1 O1 K1 42.7(5) 6_565 . . 2_656 ?
O1 S1 O1 K2A -22.8(3) 6_565 . . 5_666 ?
O1 S1 O4 Ce1 -119.07(14) . . . 3_545 ?
O1 S1 O4 Ce1 -1.1(2) 6_565 . . 3_545 ?
O1 S1 O4 Ce1 119.07(14) 6_565 . . 7_566 ?
O1 S1 O4 Ce1 1.1(2) . . . 7_566 ?
O1 S1 O4 K3 -121.03(14) 6_565 . . . ?
O1 S1 O4 K3 121.03(14) . . . . ?
O1 S1 O4 K2A -121.03(14) 6_565 . . . ?
O1 S1 O4 K2A 121.03(14) . . . . ?
O1 S1 O6 K1 -9.7(2) . . . 1_554 ?
O1 S1 O6 K1 9.7(2) 6_565 . . 6_564 ?
O1 S1 O6 K1 132.13(15) . . . 6_564 ?
O1 S1 O6 K1 -132.13(15) 6_565 . . 1_554 ?
O1 S1 O6 K3 -118.78(15) . . . . ?
O1 S1 O6 K3 118.78(15) 6_565 . . . ?
O1 S1 O6 K2A 61.22(15) . . . 1_554 ?
O1 S1 O6 K2A -61.22(15) 6_565 . . 1_554 ?
O4 S1 O1 Ce1 -1.3(2) . . . 7_566 ?
O4 S1 O1 K1 -112.78(18) . . . 1_554 ?
O4 S1 O1 K1 158.2(3) . . . 2_656 ?
O4 S1 O1 K2A 92.8(3) . . . 5_666 ?
O4 S1 O6 K1 109.09(12) . . . 1_554 ?
O4 S1 O6 K1 -109.09(12) . . . 6_564 ?
O4 S1 O6 K3 0.000(1) . . . . ?
O4 S1 O6 K2A 180.000(4) . . . 1_554 ?
O6 S1 O1 Ce1 120.61(19) . . . 7_566 ?
O6 S1 O1 K1 9.1(2) . . . 1_554 ?
O6 S1 O1 K1 -79.9(4) . . . 2_656 ?
O6 S1 O1 K2A -145.4(3) . . . 5_666 ?
O6 S1 O4 Ce1 119.90(9) . . . 3_545 ?
O6 S1 O4 Ce1 -119.90(9) . . . 7_566 ?
O6 S1 O4 K3 0.000(0) . . . . ?
O6 S1 O4 K2A 0.000(11) . . . . ?
O7 S2 O2 Ce1 -116.28(17) . . . 7_566 ?
O7 S2 O2 K1 124.85(17) . . . 7_566 ?
O7 S2 O2 K1 24.9(3) . . . 1_554 ?
O7 S2 O5 Ce1 130.4(3) . . . . ?
O7 S2 O5 K1 -126.18(16) . . . 7_566 ?
O7 S2 O5 K1 3.31(19) . . . 2_556 ?
O7 S2 O3 Ce1 117.48(17) . . . 7_566 ?
O7 S2 O3 K1 -102.2(4) . . . . ?
O7 S2 O3 K2 -12.68(18) . . . . ?
O7 S2 O3 K2A 3.8(5) . . . . ?
O2 S2 O7 K1 -124.85(17) . . . 2_556 ?
O2 S2 O7 K3 8.7(3) . . . . ?
O2 S2 O7 K2 132.10(17) . . . . ?
O2 S2 O7 K2A 153.0(5) . . . 5_566 ?
O2 S2 O7 K2A 113.9(4) . . . . ?
O2 S2 O5 Ce1 -106.9(3) . . . . ?
O2 S2 O5 K1 -3.45(19) . . . 7_566 ?
O2 S2 O5 K1 126.04(16) . . . 2_556 ?
O2 S2 O3 Ce1 -3.68(19) . . . 7_566 ?
O2 S2 O3 K1 136.6(4) . . . . ?
O2 S2 O3 K2 -133.85(14) . . . . ?
O2 S2 O3 K2A -117.3(5) . . . . ?
O5 S2 O7 K1 -3.9(2) . . . 2_556 ?
O5 S2 O7 K3 129.7(3) . . . . ?
O5 S2 O7 K2 -106.92(18) . . . . ?
O5 S2 O7 K2A -125.2(4) . . . . ?
O5 S2 O7 K2A -86.0(5) . . . 5_566 ?
O5 S2 O2 Ce1 122.90(17) . . . 7_566 ?
O5 S2 O2 K1 4.0(2) . . . 7_566 ?
O5 S2 O2 K1 -95.9(3) . . . 1_554 ?
O5 S2 O3 Ce1 -121.71(17) . . . 7_566 ?
O5 S2 O3 K1 18.6(5) . . . . ?
O5 S2 O3 K2 108.13(16) . . . . ?
O5 S2 O3 K2A 124.6(5) . . . . ?
O3 S2 O7 K1 118.11(17) . . . 2_556 ?
O3 S2 O7 K3 -108.4(3) . . . . ?
O3 S2 O7 K2 15.1(2) . . . . ?
O3 S2 O7 K2A -3.2(4) . . . . ?
O3 S2 O7 K2A 35.9(5) . . . 5_566 ?
O3 S2 O2 Ce1 3.74(19) . . . 7_566 ?
O3 S2 O2 K1 -115.13(17) . . . 7_566 ?
O3 S2 O2 K1 144.9(3) . . . 1_554 ?
O3 S2 O5 Ce1 8.8(4) . . . . ?
O3 S2 O5 K1 -118.34(16) . . . 2_556 ?
O3 S2 O5 K1 112.17(16) . . . 7_566 ?
K2A S2 O7 K1 121.3(4) . . . 2_556 ?
K2A S2 O7 K3 -105.2(5) . . . . ?
K2A S2 O7 K2A 39.1(8) . . . 5_566 ?
K2A S2 O2 Ce1 -45.8(5) . . . 7_566 ?
K2A S2 O2 K1 -164.7(4) . . . 7_566 ?
K2A S2 O2 K1 95.4(5) . . . 1_554 ?
K2A S2 O5 Ce1 60.5(7) . . . . ?
K2A S2 O5 K1 -66.6(6) . . . 2_556 ?
K2A S2 O5 K1 163.9(6) . . . 7_566 ?
K2A S2 O3 Ce1 113.7(5) . . . 7_566 ?
K2A S2 O3 K1 -106.1(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v4935_0m
_database_code_depnum_ccdc_archive 'CCDC 2142177'
loop_
_audit_author_name
_audit_author_address
'Maria Storm Thomsen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_d8v4935_0m       
;
PROBLEM: Check Calcd Resid. Dens.  0.72Ang From Nd1             4.88 eA-3
RESPONSE: residual electron density is likely a result of non-spherical f-orbitals 
;
# Added during the CSD deposition process: Friday 04 March 2022 08:46 AM
# end Validation Reply Form

_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K5 Na Nd2 O24 S6'
_chemical_formula_sum            'K5 Na Nd2 O24 S6'
_chemical_formula_weight         1083.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 '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'
Nd Nd -0.1943 3.0179 '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'
S S 0.1246 0.1234 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.1404(6)
_cell_length_b                   16.2841(11)
_cell_length_c                   7.6453(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.991(2)
_cell_angle_gamma                90
_cell_volume                     1062.43(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9970
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      37.072
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.616
_shelx_estimated_absorpt_T_min   0.373
_exptl_absorpt_coefficient_mu    6.539
_exptl_absorpt_correction_T_max  0.7473
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8499.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1028
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0110
0.00 1.00 0.00 0.0480
0.00 0.00 -1.00 0.0410
0.00 0.00 1.00 0.0290
1.00 0.00 0.00 0.0630
-1.00 0.00 0.00 0.0770

_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.082
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21714
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.312
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2421
_reflns_number_total             2653
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.447
_refine_diff_density_min         -2.230
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         2653
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+9.5180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0672
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Sof(K2A)=0.25*(1-FVAR(2))
 Sof(K2)=0.25*FVAR(2)
;
_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
Nd1 Nd 1.000000 0.14360(2) 0.500000 0.00433(5) Uani 1 2 d S T P . .
K1 K 0.72094(7) 0.34283(3) 0.11571(8) 0.00788(9) Uani 1 1 d . . . . .
S1 S 0.59599(9) 0.500000 0.80448(11) 0.00272(12) Uani 1 2 d S T P . .
S2 S 0.87475(7) 0.33451(4) 0.68258(8) 0.00402(9) Uani 1 1 d . . . . .
K2 K 1.000000 0.500000 0.500000 0.0185(5) Uani 0.763(7) 4 d S T P A 1
Na1 Na 1.000000 0.500000 1.000000 0.0052(3) Uani 1 4 d S T P A .
O1 O 0.6444(3) 0.500000 0.6383(4) 0.0077(4) Uani 1 2 d S T P . .
O4 O 0.7300(3) 0.500000 0.9796(4) 0.0056(4) Uani 1 2 d S T P A .
O6 O 0.4992(2) 0.42523(11) 0.7894(3) 0.0050(3) Uani 1 1 d . . . . .
O7 O 0.7558(2) 0.31955(12) 0.7703(3) 0.0075(3) Uani 1 1 d . . . . .
O2 O 0.9831(2) 0.39971(12) 0.7772(3) 0.0087(3) Uani 1 1 d . . . . .
O5 O 0.9648(2) 0.25819(12) 0.6902(3) 0.0096(3) Uani 1 1 d . . . . .
O3 O 0.7835(2) 0.35798(13) 0.4864(3) 0.0095(3) Uani 1 1 d . . . . .
K2A K 1.1795(12) 0.500000 0.6004(12) 0.0184(18) Uani 0.119(3) 2 d S T P A 2


_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
Nd1 S1 3.1927(6) 7_656 ?
Nd1 S1 3.1927(6) 3_545 ?
Nd1 O1 2.7069(14) 7_656 ?
Nd1 O1 2.7069(14) 3_545 ?
Nd1 O6 2.4828(18) 7_656 ?
Nd1 O6 2.4828(18) 8 ?
Nd1 O7 2.576(2) 8 ?
Nd1 O7 2.5763(19) 7_656 ?
Nd1 O5 2.4567(19) . ?
Nd1 O5 2.4567(19) 2_756 ?
Nd1 O3 2.630(2) 8 ?
Nd1 O3 2.630(2) 7_656 ?
K1 S1 3.4014(8) 1_554 ?
K1 S2 3.4599(8) 2_756 ?
K1 O4 2.7752(12) 1_554 ?
K1 O6 2.7242(18) 2_656 ?
K1 O6 2.9168(19) 1_554 ?
K1 O7 2.768(2) 7_656 ?
K1 O7 2.797(2) 1_554 ?
K1 O2 2.694(2) 2_756 ?
K1 O5 3.050(2) 2_756 ?
K1 O5 3.098(2) 7_656 ?
K1 O3 2.694(2) . ?
K1 K2A 3.267(5) 5_766 ?
S1 O1 1.487(3) . ?
S1 O4 1.456(3) . ?
S1 O6 1.4850(18) 6_565 ?
S1 O6 1.4850(18) . ?
S1 K2A 3.560(10) 1_455 ?
S2 K2 3.4156(6) . ?
S2 O7 1.487(2) . ?
S2 O2 1.455(2) . ?
S2 O5 1.480(2) . ?
S2 O3 1.482(2) . ?
S2 K2A 3.379(5) 5_766 ?
K2 O2 2.724(2) 2_756 ?
K2 O2 2.724(2) 5_766 ?
K2 O2 2.724(2) . ?
K2 O2 2.724(2) 6_565 ?
K2 O3 3.021(2) 2_756 ?
K2 O3 3.021(2) 5_766 ?
K2 O3 3.021(2) 6_565 ?
K2 O3 3.021(2) . ?
Na1 O4 2.416(3) . ?
Na1 O4 2.416(3) 5_767 ?
Na1 O2 2.3244(19) 5_767 ?
Na1 O2 2.3244(19) . ?
Na1 O2 2.3244(19) 6_565 ?
Na1 O2 2.3244(19) 2_757 ?
O1 K2A 2.834(9) 5_766 ?
O4 K2A 3.015(9) 5_767 ?
O6 K2A 3.014(9) 1_455 ?
O2 K2A 3.184(8) 5_766 ?
O2 K2A 3.075(8) . ?
O3 K2A 2.463(3) 5_766 ?
K2A K2A 3.08(2) 5_766 ?

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
S1 Nd1 S1 85.82(2) 7_656 3_545 ?
O1 Nd1 S1 67.69(5) 7_656 3_545 ?
O1 Nd1 S1 67.69(5) 3_545 7_656 ?
O1 Nd1 S1 27.66(6) 3_545 3_545 ?
O1 Nd1 S1 27.66(6) 7_656 7_656 ?
O1 Nd1 O1 60.50(10) 7_656 3_545 ?
O6 Nd1 S1 26.79(4) 8 3_545 ?
O6 Nd1 S1 26.79(4) 7_656 7_656 ?
O6 Nd1 S1 103.38(4) 7_656 3_545 ?
O6 Nd1 S1 103.38(4) 8 7_656 ?
O6 Nd1 O1 78.56(7) 8 7_656 ?
O6 Nd1 O1 54.44(7) 7_656 7_656 ?
O6 Nd1 O1 78.56(7) 7_656 3_545 ?
O6 Nd1 O1 54.44(7) 8 3_545 ?
O6 Nd1 O6 126.33(8) 7_656 8 ?
O6 Nd1 O7 71.45(6) 8 8 ?
O6 Nd1 O7 121.90(6) 8 7_656 ?
O6 Nd1 O7 121.90(6) 7_656 8 ?
O6 Nd1 O7 71.45(6) 7_656 7_656 ?
O6 Nd1 O3 69.08(6) 8 7_656 ?
O6 Nd1 O3 110.38(6) 7_656 7_656 ?
O6 Nd1 O3 110.38(6) 8 8 ?
O6 Nd1 O3 69.08(6) 7_656 8 ?
O7 Nd1 S1 69.65(4) 8 3_545 ?
O7 Nd1 S1 69.65(4) 7_656 7_656 ?
O7 Nd1 S1 133.54(4) 7_656 3_545 ?
O7 Nd1 S1 133.54(4) 8 7_656 ?
O7 Nd1 O1 73.29(7) 8 3_545 ?
O7 Nd1 O1 133.63(7) 8 7_656 ?
O7 Nd1 O1 133.63(7) 7_656 3_545 ?
O7 Nd1 O1 73.29(7) 7_656 7_656 ?
O7 Nd1 O7 153.06(9) 8 7_656 ?
O7 Nd1 O3 53.85(6) 8 8 ?
O7 Nd1 O3 126.47(6) 8 7_656 ?
O7 Nd1 O3 53.85(6) 7_656 7_656 ?
O7 Nd1 O3 126.47(6) 7_656 8 ?
O5 Nd1 S1 158.10(5) 2_756 3_545 ?
O5 Nd1 S1 100.65(5) . 3_545 ?
O5 Nd1 S1 100.65(5) 2_756 7_656 ?
O5 Nd1 S1 158.09(5) . 7_656 ?
O5 Nd1 O1 125.02(7) 2_756 7_656 ?
O5 Nd1 O1 137.60(7) 2_756 3_545 ?
O5 Nd1 O1 125.02(7) . 3_545 ?
O5 Nd1 O1 137.60(7) . 7_656 ?
O5 Nd1 O6 155.95(6) 2_756 8 ?
O5 Nd1 O6 76.86(6) . 8 ?
O5 Nd1 O6 155.95(6) . 7_656 ?
O5 Nd1 O6 76.86(6) 2_756 7_656 ?
O5 Nd1 O7 91.38(6) . 7_656 ?
O5 Nd1 O7 67.79(6) 2_756 7_656 ?
O5 Nd1 O7 67.80(6) . 8 ?
O5 Nd1 O7 91.38(6) 2_756 8 ?
O5 Nd1 O5 81.14(10) . 2_756 ?
O5 Nd1 O3 111.76(7) 2_756 7_656 ?
O5 Nd1 O3 69.15(6) . 7_656 ?
O5 Nd1 O3 69.16(6) 2_756 8 ?
O5 Nd1 O3 111.76(7) . 8 ?
O3 Nd1 S1 88.93(5) 7_656 3_545 ?
O3 Nd1 S1 90.25(5) 7_656 7_656 ?
O3 Nd1 S1 90.25(5) 8 3_545 ?
O3 Nd1 S1 88.93(5) 8 7_656 ?
O3 Nd1 O1 108.99(7) 7_656 3_545 ?
O3 Nd1 O1 108.99(7) 8 7_656 ?
O3 Nd1 O1 69.99(7) 8 3_545 ?
O3 Nd1 O1 69.99(7) 7_656 7_656 ?
O3 Nd1 O3 178.88(9) 8 7_656 ?
S1 K1 S2 112.25(2) 1_554 2_756 ?
O4 K1 S1 24.69(5) 1_554 1_554 ?
O4 K1 S2 91.87(6) 1_554 2_756 ?
O4 K1 O6 50.21(6) 1_554 1_554 ?
O4 K1 O7 75.05(7) 1_554 1_554 ?
O4 K1 O5 116.73(7) 1_554 2_756 ?
O4 K1 O5 139.87(7) 1_554 7_656 ?
O4 K1 K2A 59.21(13) 1_554 5_766 ?
O6 K1 S1 73.78(4) 2_656 1_554 ?
O6 K1 S1 25.75(4) 1_554 1_554 ?
O6 K1 S2 132.34(4) 2_656 2_756 ?
O6 K1 S2 134.68(4) 1_554 2_756 ?
O6 K1 O4 76.69(7) 2_656 1_554 ?
O6 K1 O6 69.38(7) 2_656 1_554 ?
O6 K1 O7 111.55(6) 2_656 7_656 ?
O6 K1 O7 131.54(6) 2_656 1_554 ?
O6 K1 O5 138.59(6) 2_656 2_756 ?
O6 K1 O5 63.27(5) 2_656 7_656 ?
O6 K1 O5 150.33(6) 1_554 2_756 ?
O6 K1 O5 108.78(5) 1_554 7_656 ?
O6 K1 K2A 59.60(17) 2_656 5_766 ?
O6 K1 K2A 98.66(14) 1_554 5_766 ?
O7 K1 S1 155.17(5) 7_656 1_554 ?
O7 K1 S1 64.20(4) 1_554 1_554 ?
O7 K1 S2 82.71(4) 7_656 2_756 ?
O7 K1 S2 87.17(4) 1_554 2_756 ?
O7 K1 O4 171.75(7) 7_656 1_554 ?
O7 K1 O6 62.24(5) 1_554 1_554 ?
O7 K1 O6 131.30(6) 7_656 1_554 ?
O7 K1 O7 98.39(5) 7_656 1_554 ?
O7 K1 O5 48.34(5) 7_656 7_656 ?
O7 K1 O5 89.54(6) 1_554 2_756 ?
O7 K1 O5 57.49(5) 7_656 2_756 ?
O7 K1 O5 130.38(6) 1_554 7_656 ?
O7 K1 K2A 124.57(13) 7_656 5_766 ?
O7 K1 K2A 129.39(13) 1_554 5_766 ?
O2 K1 S1 90.16(4) 2_756 1_554 ?
O2 K1 S2 23.39(4) 2_756 2_756 ?
O2 K1 O4 68.60(7) 2_756 1_554 ?
O2 K1 O6 120.46(6) 2_756 2_656 ?
O2 K1 O6 114.58(6) 2_756 1_554 ?
O2 K1 O7 83.78(6) 2_756 1_554 ?
O2 K1 O7 106.10(6) 2_756 7_656 ?
O2 K1 O5 48.65(5) 2_756 2_756 ?
O2 K1 O5 134.42(6) 2_756 7_656 ?
O2 K1 K2A 61.21(17) 2_756 5_766 ?
O5 K1 S1 134.60(4) 2_756 1_554 ?
O5 K1 S1 129.09(4) 7_656 1_554 ?
O5 K1 S2 25.29(4) 2_756 2_756 ?
O5 K1 S2 116.54(4) 7_656 2_756 ?
O5 K1 O5 96.27(4) 2_756 7_656 ?
O5 K1 K2A 92.35(16) 2_756 5_766 ?
O5 K1 K2A 99.66(14) 7_656 5_766 ?
O3 K1 S1 123.95(5) . 1_554 ?
O3 K1 S2 75.20(5) . 2_756 ?
O3 K1 O4 106.64(7) . 1_554 ?
O3 K1 O6 64.75(6) . 2_656 ?
O3 K1 O6 132.69(6) . 1_554 ?
O3 K1 O7 162.29(6) . 1_554 ?
O3 K1 O7 78.05(6) . 7_656 ?
O3 K1 O2 80.64(6) . 2_756 ?
O3 K1 O5 59.39(6) . 7_656 ?
O3 K1 O5 73.83(6) . 2_756 ?
O3 K1 K2A 47.61(12) . 5_766 ?
Nd1 S1 Nd1 94.18(2) 7_656 3_455 ?
Nd1 S1 K1 175.46(3) 3_455 1_556 ?
Nd1 S1 K1 83.953(11) 7_656 1_556 ?
Nd1 S1 K1 175.46(3) 7_656 6_566 ?
Nd1 S1 K1 83.953(11) 3_455 6_566 ?
Nd1 S1 K2A 73.08(9) 3_455 1_455 ?
Nd1 S1 K2A 73.08(9) 7_656 1_455 ?
K1 S1 K1 97.61(3) 6_566 1_556 ?
K1 S1 K2A 110.18(8) 6_566 1_455 ?
K1 S1 K2A 110.18(8) 1_556 1_455 ?
O1 S1 Nd1 57.68(6) . 7_656 ?
O1 S1 Nd1 57.68(6) . 3_455 ?
O1 S1 K1 118.00(6) . 1_556 ?
O1 S1 K1 118.00(6) . 6_566 ?
O1 S1 K2A 102.95(17) . 1_455 ?
O4 S1 Nd1 126.27(5) . 3_455 ?
O4 S1 Nd1 126.27(5) . 7_656 ?
O4 S1 K1 52.80(4) . 1_556 ?
O4 S1 K1 52.80(4) . 6_566 ?
O4 S1 O1 112.08(16) . . ?
O4 S1 O6 110.67(9) . 6_565 ?
O4 S1 O6 110.67(9) . . ?
O4 S1 K2A 144.97(17) . 1_455 ?
O6 S1 Nd1 122.93(8) . 3_455 ?
O6 S1 Nd1 48.89(7) 6_565 3_455 ?
O6 S1 Nd1 48.89(7) . 7_656 ?
O6 S1 Nd1 122.93(8) 6_565 7_656 ?
O6 S1 K1 58.58(7) 6_565 6_566 ?
O6 S1 K1 135.44(8) 6_565 1_556 ?
O6 S1 K1 58.58(7) . 1_556 ?
O6 S1 K1 135.44(8) . 6_566 ?
O6 S1 O1 106.56(10) . . ?
O6 S1 O1 106.56(10) 6_565 . ?
O6 S1 O6 110.15(15) 6_565 . ?
O6 S1 K2A 56.79(8) . 1_455 ?
O6 S1 K2A 56.79(8) 6_565 1_455 ?
Nd1 S2 K1 171.38(2) 7_656 2_756 ?
Nd1 S2 K1 83.594(16) 7_656 7_656 ?
Nd1 S2 K2 101.278(16) 7_656 . ?
Nd1 S2 K2A 75.23(17) 7_656 5_766 ?
K1 S2 K1 103.28(2) 2_756 7_656 ?
K2 S2 K1 175.03(2) . 7_656 ?
K2 S2 K1 71.964(15) . 2_756 ?
O7 S2 Nd1 51.57(8) . 7_656 ?
O7 S2 K1 129.92(8) . 2_756 ?
O7 S2 K1 48.19(8) . 7_656 ?
O7 S2 K2 136.01(8) . . ?
O7 S2 K2A 117.12(17) . 5_766 ?
O2 S2 Nd1 124.27(8) . 7_656 ?
O2 S2 K1 127.65(9) . 7_656 ?
O2 S2 K1 47.30(8) . 2_756 ?
O2 S2 K2 50.18(8) . . ?
O2 S2 O7 111.85(12) . . ?
O2 S2 O5 108.86(12) . . ?
O2 S2 O3 110.57(12) . . ?
O2 S2 K2A 69.77(17) . 5_766 ?
O5 S2 Nd1 126.85(8) . 7_656 ?
O5 S2 K1 61.66(8) . 2_756 ?
O5 S2 K1 61.12(8) . 7_656 ?
O5 S2 K2 114.55(8) . . ?
O5 S2 O7 109.31(12) . . ?
O5 S2 O3 111.09(12) . . ?
O5 S2 K2A 130.29(16) . 5_766 ?
O3 S2 Nd1 53.65(8) . 7_656 ?
O3 S2 K1 121.05(9) . 7_656 ?
O3 S2 K1 124.42(8) . 2_756 ?
O3 S2 K2 62.12(8) . . ?
O3 S2 O7 105.15(11) . . ?
O3 S2 K2A 41.06(16) . 5_766 ?
S2 K2 S2 75.82(2) 6_565 5_766 ?
S2 K2 S2 180.0 6_565 2_756 ?
S2 K2 S2 104.18(2) 2_756 5_766 ?
S2 K2 S2 180.000(17) 5_766 . ?
S2 K2 S2 104.18(2) 6_565 . ?
S2 K2 S2 75.82(2) 2_756 . ?
O2 K2 S2 91.97(4) . 6_565 ?
O2 K2 S2 88.04(4) 6_565 5_766 ?
O2 K2 S2 91.96(4) 6_565 . ?
O2 K2 S2 155.77(4) 2_756 6_565 ?
O2 K2 S2 24.23(4) 5_766 5_766 ?
O2 K2 S2 88.04(4) 5_766 6_565 ?
O2 K2 S2 155.77(4) 5_766 . ?
O2 K2 S2 88.03(4) . 2_756 ?
O2 K2 S2 91.96(4) 2_756 5_766 ?
O2 K2 S2 155.77(4) 6_565 2_756 ?
O2 K2 S2 24.23(4) . . ?
O2 K2 S2 24.23(4) 2_756 2_756 ?
O2 K2 S2 88.04(4) 2_756 . ?
O2 K2 S2 91.96(4) 5_766 2_756 ?
O2 K2 S2 155.77(4) . 5_766 ?
O2 K2 S2 24.23(4) 6_565 6_565 ?
O2 K2 O2 73.68(8) 2_756 5_766 ?
O2 K2 O2 106.32(8) 6_565 5_766 ?
O2 K2 O2 180.0 . 5_766 ?
O2 K2 O2 73.68(8) . 6_565 ?
O2 K2 O2 106.32(8) . 2_756 ?
O2 K2 O2 180.0 6_565 2_756 ?
O2 K2 O3 105.47(6) 6_565 . ?
O2 K2 O3 74.53(6) 6_565 5_766 ?
O2 K2 O3 130.63(5) 2_756 6_565 ?
O2 K2 O3 74.53(6) 2_756 . ?
O2 K2 O3 49.37(5) . . ?
O2 K2 O3 74.53(6) . 2_756 ?
O2 K2 O3 130.63(5) . 5_766 ?
O2 K2 O3 49.37(5) 2_756 2_756 ?
O2 K2 O3 74.53(6) 5_766 6_565 ?
O2 K2 O3 105.47(6) . 6_565 ?
O2 K2 O3 49.37(5) 6_565 6_565 ?
O2 K2 O3 49.37(5) 5_766 5_766 ?
O2 K2 O3 105.47(6) 5_766 2_756 ?
O2 K2 O3 130.63(5) 5_766 . ?
O2 K2 O3 130.63(5) 6_565 2_756 ?
O2 K2 O3 105.47(6) 2_756 5_766 ?
O3 K2 S2 72.14(4) 5_766 6_565 ?
O3 K2 S2 107.86(4) 5_766 2_756 ?
O3 K2 S2 107.86(4) 6_565 . ?
O3 K2 S2 107.86(4) . 6_565 ?
O3 K2 S2 154.31(4) 5_766 . ?
O3 K2 S2 25.69(4) 6_565 6_565 ?
O3 K2 S2 154.31(4) 6_565 2_756 ?
O3 K2 S2 154.31(4) 2_756 6_565 ?
O3 K2 S2 25.69(4) 2_756 2_756 ?
O3 K2 S2 25.69(4) 5_766 5_766 ?
O3 K2 S2 25.69(4) . . ?
O3 K2 S2 154.31(4) . 5_766 ?
O3 K2 S2 72.14(4) 2_756 . ?
O3 K2 S2 72.14(4) 6_565 5_766 ?
O3 K2 S2 107.86(4) 2_756 5_766 ?
O3 K2 S2 72.14(4) . 2_756 ?
O3 K2 O3 80.11(8) . 2_756 ?
O3 K2 O3 99.89(8) 5_766 2_756 ?
O3 K2 O3 180.0 5_766 . ?
O3 K2 O3 80.11(8) 5_766 6_565 ?
O3 K2 O3 99.89(8) . 6_565 ?
O3 K2 O3 180.0 6_565 2_756 ?
K1 Na1 K1 180.0 6_566 2_756 ?
K1 Na1 K1 81.235(17) 1_556 6_566 ?
K1 Na1 K1 81.235(17) 5_766 2_756 ?
K1 Na1 K1 180.0 5_766 1_556 ?
K1 Na1 K1 98.765(17) 1_556 2_756 ?
K1 Na1 K1 98.765(17) 5_766 6_566 ?
K2 Na1 K1 117.221(8) . 1_556 ?
K2 Na1 K1 117.221(8) 1_556 2_756 ?
K2 Na1 K1 62.779(8) . 2_756 ?
K2 Na1 K1 62.779(9) . 5_766 ?
K2 Na1 K1 117.221(8) . 6_566 ?
K2 Na1 K1 117.221(8) 1_556 5_766 ?
K2 Na1 K1 62.779(8) 1_556 6_566 ?
K2 Na1 K1 62.779(9) 1_556 1_556 ?
K2 Na1 K2 180.0 . 1_556 ?
O4 Na1 K1 135.68(2) 5_767 1_556 ?
O4 Na1 K1 44.32(2) 5_767 2_756 ?
O4 Na1 K1 44.32(2) 5_767 5_766 ?
O4 Na1 K1 44.32(2) . 1_556 ?
O4 Na1 K1 135.68(2) . 2_756 ?
O4 Na1 K1 135.68(2) . 5_766 ?
O4 Na1 K1 44.32(2) . 6_566 ?
O4 Na1 K1 135.68(2) 5_767 6_566 ?
O4 Na1 K2 107.54(6) . . ?
O4 Na1 K2 72.46(6) . 1_556 ?
O4 Na1 K2 107.54(6) 5_767 1_556 ?
O4 Na1 K2 72.46(6) 5_767 . ?
O4 Na1 O4 180.0 5_767 . ?
O2 Na1 K1 41.92(5) . 2_756 ?
O2 Na1 K1 138.08(5) 6_565 1_556 ?
O2 Na1 K1 99.83(5) 5_767 1_556 ?
O2 Na1 K1 41.92(5) 5_767 6_566 ?
O2 Na1 K1 80.17(5) 6_565 6_566 ?
O2 Na1 K1 80.17(5) 5_767 5_766 ?
O2 Na1 K1 41.92(5) 6_565 5_766 ?
O2 Na1 K1 41.92(5) 2_757 1_556 ?
O2 Na1 K1 138.08(5) 2_757 5_766 ?
O2 Na1 K1 99.83(5) . 5_766 ?
O2 Na1 K1 138.08(5) 5_767 2_756 ?
O2 Na1 K1 99.83(5) 2_757 6_566 ?
O2 Na1 K1 99.83(5) 6_565 2_756 ?
O2 Na1 K1 80.17(5) . 1_556 ?
O2 Na1 K1 80.17(5) 2_757 2_756 ?
O2 Na1 K1 138.08(5) . 6_566 ?
O2 Na1 K2 135.14(5) 6_565 1_556 ?
O2 Na1 K2 44.86(5) . . ?
O2 Na1 K2 135.14(5) 5_767 . ?
O2 Na1 K2 44.86(5) 2_757 1_556 ?
O2 Na1 K2 44.86(5) 6_565 . ?
O2 Na1 K2 135.14(5) . 1_556 ?
O2 Na1 K2 135.14(5) 2_757 . ?
O2 Na1 K2 44.86(5) 5_767 1_556 ?
O2 Na1 O4 81.12(6) 2_757 . ?
O2 Na1 O4 81.12(6) 6_565 5_767 ?
O2 Na1 O4 98.88(6) 2_757 5_767 ?
O2 Na1 O4 98.88(6) . . ?
O2 Na1 O4 98.88(6) 5_767 5_767 ?
O2 Na1 O4 81.12(6) . 5_767 ?
O2 Na1 O4 81.12(6) 5_767 . ?
O2 Na1 O4 98.88(6) 6_565 . ?
O2 Na1 O2 90.73(10) 2_757 . ?
O2 Na1 O2 90.73(10) 5_767 6_565 ?
O2 Na1 O2 180.0 6_565 2_757 ?
O2 Na1 O2 180.0 5_767 . ?
O2 Na1 O2 89.27(10) 6_565 . ?
O2 Na1 O2 89.27(10) 5_767 2_757 ?
Nd1 O1 Nd1 119.50(10) 7_656 3_455 ?
Nd1 O1 K2A 93.34(12) 3_455 5_766 ?
Nd1 O1 K2A 93.34(12) 7_656 5_766 ?
S1 O1 Nd1 94.66(8) . 7_656 ?
S1 O1 Nd1 94.66(8) . 3_455 ?
S1 O1 K2A 164.1(3) . 5_766 ?
K1 O4 K1 134.50(10) 6_566 1_556 ?
K1 O4 K2A 68.55(6) 6_566 5_767 ?
K1 O4 K2A 68.55(6) 1_556 5_767 ?
S1 O4 K1 102.50(6) . 1_556 ?
S1 O4 K1 102.50(6) . 6_566 ?
S1 O4 Na1 124.27(15) . . ?
S1 O4 K2A 143.0(2) . 5_767 ?
Na1 O4 K1 98.22(6) . 6_566 ?
Na1 O4 K1 98.22(6) . 1_556 ?
Na1 O4 K2A 92.7(2) . 5_767 ?
Nd1 O6 K1 104.66(6) 7_656 2_656 ?
Nd1 O6 K1 109.37(6) 7_656 1_556 ?
Nd1 O6 K2A 93.83(15) 7_656 1_455 ?
K1 O6 K1 84.20(5) 2_656 1_556 ?
K1 O6 K2A 148.55(16) 1_556 1_455 ?
K1 O6 K2A 69.19(12) 2_656 1_455 ?
S1 O6 Nd1 104.32(9) . 7_656 ?
S1 O6 K1 95.67(9) . 1_556 ?
S1 O6 K1 149.26(11) . 2_656 ?
S1 O6 K2A 98.87(12) . 1_455 ?
Nd1 O7 K1 114.85(7) 7_656 7_656 ?
Nd1 O7 K1 110.37(7) 7_656 1_556 ?
K1 O7 K1 81.61(5) 7_656 1_556 ?
S2 O7 Nd1 101.54(10) . 7_656 ?
S2 O7 K1 138.80(11) . 1_556 ?
S2 O7 K1 108.20(10) . 7_656 ?
K1 O2 K2 96.42(6) 2_756 . ?
K1 O2 K2A 122.92(18) 2_756 5_766 ?
K1 O2 K2A 68.62(16) 2_756 . ?
S2 O2 K1 109.31(10) . 2_756 ?
S2 O2 K2 105.58(10) . . ?
S2 O2 Na1 137.02(12) . . ?
S2 O2 K2A 84.83(14) . 5_766 ?
S2 O2 K2A 124.70(18) . . ?
K2 O2 K2A 28.94(16) . 5_766 ?
Na1 O2 K1 102.89(7) . 2_756 ?
Na1 O2 K2 98.13(7) . . ?
Na1 O2 K2A 93.03(12) . . ?
Na1 O2 K2A 101.01(11) . 5_766 ?
Nd1 O5 K1 95.20(6) . 7_656 ?
Nd1 O5 K1 109.33(7) . 2_756 ?
K1 O5 K1 126.10(7) 2_756 7_656 ?
S2 O5 Nd1 143.46(13) . . ?
S2 O5 K1 93.05(9) . 2_756 ?
S2 O5 K1 94.15(9) . 7_656 ?
Nd1 O3 K1 101.54(7) 7_656 . ?
Nd1 O3 K2 130.43(8) 7_656 . ?
K1 O3 K2 89.77(6) . . ?
S2 O3 Nd1 99.37(10) . 7_656 ?
S2 O3 K1 150.64(12) . . ?
S2 O3 K2 92.19(9) . . ?
S2 O3 K2A 115.7(2) . 5_766 ?
K2A O3 K1 78.5(2) 5_766 . ?
O1 K2A K1 109.9(2) 5_766 5_766 ?
O1 K2A O4 133.1(4) 5_766 5_767 ?
O1 K2A O6 68.4(2) 5_766 1_655 ?
O1 K2A O6 68.4(2) 5_766 6_665 ?
O1 K2A O2 66.69(17) 5_766 2_756 ?
O1 K2A O2 147.04(11) 5_766 6_565 ?
O1 K2A O2 66.69(17) 5_766 5_766 ?
O1 K2A O2 147.04(11) 5_766 . ?
O1 K2A K2A 115.3(4) 5_766 5_766 ?
O4 K2A K1 52.24(12) 5_767 5_766 ?
O4 K2A O2 60.82(15) 5_767 . ?
O4 K2A O2 145.74(15) 5_767 2_756 ?
O4 K2A O2 145.74(15) 5_767 5_766 ?
O4 K2A O2 60.82(15) 5_767 6_565 ?
O4 K2A K2A 111.5(4) 5_767 5_766 ?
O6 K2A K1 51.21(12) 6_665 5_766 ?
O6 K2A K1 90.4(2) 1_655 5_766 ?
O6 K2A O4 68.9(2) 1_655 5_767 ?
O6 K2A O4 68.9(2) 6_665 5_767 ?
O6 K2A O6 47.65(17) 6_665 1_655 ?
O6 K2A O2 128.5(3) 1_655 6_565 ?
O6 K2A O2 101.13(18) 6_665 6_565 ?
O6 K2A O2 128.5(3) 6_665 . ?
O6 K2A O2 101.13(18) 1_655 . ?
O6 K2A O2 106.56(17) 1_655 2_756 ?
O6 K2A O2 134.4(3) 1_655 5_766 ?
O6 K2A O2 106.56(17) 6_665 5_766 ?
O6 K2A O2 134.4(3) 6_665 2_756 ?
O6 K2A K2A 156.13(9) 1_655 5_766 ?
O6 K2A K2A 156.13(9) 6_665 5_766 ?
O2 K2A K1 97.42(6) 5_766 5_766 ?
O2 K2A K1 158.9(2) 2_756 5_766 ?
O2 K2A K1 50.17(9) 6_565 5_766 ?
O2 K2A K1 101.0(2) . 5_766 ?
O2 K2A O2 121.0(3) . 5_766 ?
O2 K2A O2 64.16(18) . 6_565 ?
O2 K2A O2 121.0(3) 6_565 2_756 ?
O2 K2A O2 88.28(18) 6_565 5_766 ?
O2 K2A O2 88.28(18) . 2_756 ?
O2 K2A O2 61.72(18) 2_756 5_766 ?
O2 K2A K2A 62.3(2) . 5_766 ?
O2 K2A K2A 62.3(2) 6_565 5_766 ?
O3 K2A K1 53.90(9) 5_766 5_766 ?
O3 K2A K1 151.9(4) 2_756 5_766 ?
O3 K2A O1 70.23(19) 2_756 5_766 ?
O3 K2A O1 70.23(19) 5_766 5_766 ?
O3 K2A O4 106.0(2) 5_766 5_767 ?
O3 K2A O4 106.0(2) 2_756 5_767 ?
O3 K2A O6 63.03(17) 5_766 6_665 ?
O3 K2A O6 107.8(3) 5_766 1_655 ?
O3 K2A O6 63.03(17) 2_756 1_655 ?
O3 K2A O6 107.8(3) 2_756 6_665 ?
O3 K2A O2 48.59(13) 5_766 5_766 ?
O3 K2A O2 140.8(3) 2_756 6_565 ?
O3 K2A O2 140.8(3) 5_766 . ?
O3 K2A O2 107.6(3) 2_756 5_766 ?
O3 K2A O2 77.17(12) 2_756 . ?
O3 K2A O2 77.17(12) 5_766 6_565 ?
O3 K2A O2 107.6(3) 5_766 2_756 ?
O3 K2A O2 48.59(13) 2_756 2_756 ?
O3 K2A O3 139.8(4) 2_756 5_766 ?
O3 K2A K2A 95.2(3) 5_766 5_766 ?
O3 K2A K2A 95.2(3) 2_756 5_766 ?

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
Nd1 S1 O1 Nd1 -120.16(12) 3_455 . . 7_656 ?
Nd1 S1 O1 Nd1 120.16(12) 7_656 . . 3_455 ?
Nd1 S1 O1 K2A -119.92(6) 7_656 . . 5_766 ?
Nd1 S1 O1 K2A 119.92(6) 3_455 . . 5_766 ?
Nd1 S1 O4 K1 -174.45(3) 3_455 . . 1_556 ?
Nd1 S1 O4 K1 43.87(15) 3_455 . . 6_566 ?
Nd1 S1 O4 K1 -43.87(15) 7_656 . . 1_556 ?
Nd1 S1 O4 K1 174.45(3) 7_656 . . 6_566 ?
Nd1 S1 O4 Na1 65.29(8) 7_656 . . . ?
Nd1 S1 O4 Na1 -65.29(8) 3_455 . . . ?
Nd1 S1 O4 K2A -114.71(8) 7_656 . . 5_767 ?
Nd1 S1 O4 K2A 114.71(8) 3_455 . . 5_767 ?
Nd1 S1 O6 Nd1 63.26(10) 3_455 . . 7_656 ?
Nd1 S1 O6 K1 -160.1(3) 7_656 . . 2_656 ?
Nd1 S1 O6 K1 174.94(3) 3_455 . . 1_556 ?
Nd1 S1 O6 K1 -96.9(2) 3_455 . . 2_656 ?
Nd1 S1 O6 K1 111.67(9) 7_656 . . 1_556 ?
Nd1 S1 O6 K2A -96.30(17) 7_656 . . 1_455 ?
Nd1 S1 O6 K2A -33.03(18) 3_455 . . 1_455 ?
Nd1 S2 O7 K1 -140.6(2) 7_656 . . 1_556 ?
Nd1 S2 O7 K1 121.24(11) 7_656 . . 7_656 ?
Nd1 S2 O2 K1 -177.69(3) 7_656 . . 2_756 ?
Nd1 S2 O2 K2 -74.93(10) 7_656 . . . ?
Nd1 S2 O2 Na1 46.0(2) 7_656 . . . ?
Nd1 S2 O2 K2A -54.56(17) 7_656 . . 5_766 ?
Nd1 S2 O2 K2A -100.8(2) 7_656 . . . ?
Nd1 S2 O5 Nd1 49.4(2) 7_656 . . . ?
Nd1 S2 O5 K1 -55.07(10) 7_656 . . 7_656 ?
Nd1 S2 O5 K1 178.38(3) 7_656 . . 2_756 ?
Nd1 S2 O3 K1 -135.0(3) 7_656 . . . ?
Nd1 S2 O3 K2 131.61(9) 7_656 . . . ?
Nd1 S2 O3 K2A 111.3(3) 7_656 . . 5_766 ?
K1 S1 O1 Nd1 -61.47(11) 6_566 . . 3_455 ?
K1 S1 O1 Nd1 61.47(11) 1_556 . . 7_656 ?
K1 S1 O1 Nd1 -178.38(3) 1_556 . . 3_455 ?
K1 S1 O1 Nd1 178.38(3) 6_566 . . 7_656 ?
K1 S1 O1 K2A 58.45(6) 6_566 . . 5_766 ?
K1 S1 O1 K2A -58.45(6) 1_556 . . 5_766 ?
K1 S1 O4 K1 -141.68(15) 1_556 . . 6_566 ?
K1 S1 O4 K1 141.68(15) 6_566 . . 1_556 ?
K1 S1 O4 Na1 109.16(8) 1_556 . . . ?
K1 S1 O4 Na1 -109.16(8) 6_566 . . . ?
K1 S1 O4 K2A -70.84(8) 1_556 . . 5_767 ?
K1 S1 O4 K2A 70.84(8) 6_566 . . 5_767 ?
K1 S1 O6 Nd1 -111.67(9) 1_556 . . 7_656 ?
K1 S1 O6 Nd1 -178.13(4) 6_566 . . 7_656 ?
K1 S1 O6 K1 21.7(3) 6_566 . . 2_656 ?
K1 S1 O6 K1 -66.46(11) 6_566 . . 1_556 ?
K1 S1 O6 K1 88.2(2) 1_556 . . 2_656 ?
K1 S1 O6 K2A 152.03(17) 1_556 . . 1_455 ?
K1 S1 O6 K2A 85.57(18) 6_566 . . 1_455 ?
K1 S2 O7 Nd1 169.04(3) 2_756 . . 7_656 ?
K1 S2 O7 Nd1 -121.24(11) 7_656 . . 7_656 ?
K1 S2 O7 K1 28.5(2) 2_756 . . 1_556 ?
K1 S2 O7 K1 -69.72(11) 2_756 . . 7_656 ?
K1 S2 O7 K1 98.18(17) 7_656 . . 1_556 ?
K1 S2 O2 K1 71.51(12) 7_656 . . 2_756 ?
K1 S2 O2 K2 102.75(11) 2_756 . . . ?
K1 S2 O2 K2 174.27(3) 7_656 . . . ?
K1 S2 O2 Na1 -136.3(2) 2_756 . . . ?
K1 S2 O2 Na1 -64.8(2) 7_656 . . . ?
K1 S2 O2 K2A -165.36(15) 7_656 . . 5_766 ?
K1 S2 O2 K2A 123.13(17) 2_756 . . 5_766 ?
K1 S2 O2 K2A 76.9(2) 2_756 . . . ?
K1 S2 O2 K2A 148.37(18) 7_656 . . . ?
K1 S2 O5 Nd1 -129.0(2) 2_756 . . . ?
K1 S2 O5 Nd1 104.5(2) 7_656 . . . ?
K1 S2 O5 K1 -126.54(8) 7_656 . . 2_756 ?
K1 S2 O5 K1 126.54(8) 2_756 . . 7_656 ?
K1 S2 O3 Nd1 52.79(10) 7_656 . . 7_656 ?
K1 S2 O3 Nd1 -169.69(3) 2_756 . . 7_656 ?
K1 S2 O3 K1 55.3(3) 2_756 . . . ?
K1 S2 O3 K1 -82.2(3) 7_656 . . . ?
K1 S2 O3 K2 -38.08(9) 2_756 . . . ?
K1 S2 O3 K2 -175.60(3) 7_656 . . . ?
K1 S2 O3 K2A 164.1(2) 7_656 . . 5_766 ?
K1 S2 O3 K2A -58.4(3) 2_756 . . 5_766 ?
K2 S2 O7 Nd1 62.45(13) . . . 7_656 ?
K2 S2 O7 K1 -176.31(3) . . . 7_656 ?
K2 S2 O7 K1 -78.13(18) . . . 1_556 ?
K2 S2 O2 K1 -102.75(11) . . . 2_756 ?
K2 S2 O2 Na1 121.0(2) . . . . ?
K2 S2 O5 Nd1 -78.2(2) . . . . ?
K2 S2 O5 K1 50.73(8) . . . 2_756 ?
K2 S2 O5 K1 177.27(2) . . . 7_656 ?
K2 S2 O3 Nd1 -131.61(9) . . . 7_656 ?
K2 S2 O3 K1 93.4(2) . . . . ?
O1 S1 O4 K1 109.16(8) . . . 6_566 ?
O1 S1 O4 K1 -109.16(8) . . . 1_556 ?
O1 S1 O4 Na1 0.000(1) . . . . ?
O1 S1 O4 K2A 180.000(4) . . . 5_767 ?
O1 S1 O6 Nd1 1.43(13) . . . 7_656 ?
O1 S1 O6 K1 113.10(11) . . . 1_556 ?
O1 S1 O6 K1 -158.7(2) . . . 2_656 ?
O1 S1 O6 K2A -94.87(19) . . . 1_455 ?
O4 S1 O1 Nd1 119.92(6) . . . 7_656 ?
O4 S1 O1 Nd1 -119.92(6) . . . 3_455 ?
O4 S1 O1 K2A 0.000(3) . . . 5_766 ?
O4 S1 O6 Nd1 -120.66(12) . . . 7_656 ?
O4 S1 O6 K1 79.2(2) . . . 2_656 ?
O4 S1 O6 K1 -8.99(13) . . . 1_556 ?
O4 S1 O6 K2A 143.04(19) . . . 1_455 ?
O6 S1 O1 Nd1 -1.28(12) . . . 7_656 ?
O6 S1 O1 Nd1 1.28(12) 6_565 . . 3_455 ?
O6 S1 O1 Nd1 -118.88(8) 6_565 . . 7_656 ?
O6 S1 O1 Nd1 118.88(8) . . . 3_455 ?
O6 S1 O1 K2A -121.20(9) . . . 5_766 ?
O6 S1 O1 K2A 121.20(9) 6_565 . . 5_766 ?
O6 S1 O4 K1 9.64(14) . . . 1_556 ?
O6 S1 O4 K1 132.04(9) 6_565 . . 1_556 ?
O6 S1 O4 K1 -132.04(9) . . . 6_566 ?
O6 S1 O4 K1 -9.64(14) 6_565 . . 6_566 ?
O6 S1 O4 Na1 118.80(9) . . . . ?
O6 S1 O4 Na1 -118.80(9) 6_565 . . . ?
O6 S1 O4 K2A -61.20(9) . . . 5_767 ?
O6 S1 O4 K2A 61.20(9) 6_565 . . 5_767 ?
O6 S1 O6 Nd1 116.63(10) 6_565 . . 7_656 ?
O6 S1 O6 K1 -131.70(9) 6_565 . . 1_556 ?
O6 S1 O6 K1 -43.5(3) 6_565 . . 2_656 ?
O6 S1 O6 K2A 20.3(2) 6_565 . . 1_455 ?
O7 S2 O2 K1 124.80(11) . . . 2_756 ?
O7 S2 O2 K2 -132.44(10) . . . . ?
O7 S2 O2 Na1 -11.5(2) . . . . ?
O7 S2 O2 K2A -158.3(2) . . . . ?
O7 S2 O2 K2A -112.07(17) . . . 5_766 ?
O7 S2 O5 Nd1 105.3(2) . . . . ?
O7 S2 O5 K1 -125.71(9) . . . 2_756 ?
O7 S2 O5 K1 0.84(11) . . . 7_656 ?
O7 S2 O3 Nd1 2.82(12) . . . 7_656 ?
O7 S2 O3 K1 -132.2(2) . . . . ?
O7 S2 O3 K2 134.43(9) . . . . ?
O7 S2 O3 K2A 114.1(2) . . . 5_766 ?
O2 S2 O7 Nd1 117.15(11) . . . 7_656 ?
O2 S2 O7 K1 -23.4(2) . . . 1_556 ?
O2 S2 O7 K1 -121.61(11) . . . 7_656 ?
O2 S2 O5 Nd1 -132.22(19) . . . . ?
O2 S2 O5 K1 123.28(10) . . . 7_656 ?
O2 S2 O5 K1 -3.27(12) . . . 2_756 ?
O2 S2 O3 Nd1 -118.07(10) . . . 7_656 ?
O2 S2 O3 K1 106.9(3) . . . . ?
O2 S2 O3 K2 13.54(11) . . . . ?
O2 S2 O3 K2A -6.8(3) . . . 5_766 ?
O5 S2 O7 Nd1 -122.22(10) . . . 7_656 ?
O5 S2 O7 K1 97.20(17) . . . 1_556 ?
O5 S2 O7 K1 -0.98(13) . . . 7_656 ?
O5 S2 O2 K1 3.91(14) . . . 2_756 ?
O5 S2 O2 K2 106.67(11) . . . . ?
O5 S2 O2 Na1 -132.36(17) . . . . ?
O5 S2 O2 K2A 80.8(2) . . . . ?
O5 S2 O2 K2A 127.04(17) . . . 5_766 ?
O5 S2 O3 Nd1 120.95(10) . . . 7_656 ?
O5 S2 O3 K1 -14.0(3) . . . . ?
O5 S2 O3 K2 -107.44(10) . . . . ?
O5 S2 O3 K2A -127.8(2) . . . 5_766 ?
O3 S2 O7 Nd1 -2.90(12) . . . 7_656 ?
O3 S2 O7 K1 118.34(11) . . . 7_656 ?
O3 S2 O7 K1 -143.48(15) . . . 1_556 ?
O3 S2 O2 K1 -118.38(11) . . . 2_756 ?
O3 S2 O2 K2 -15.63(13) . . . . ?
O3 S2 O2 Na1 105.35(18) . . . . ?
O3 S2 O2 K2A -41.5(2) . . . . ?
O3 S2 O2 K2A 4.75(18) . . . 5_766 ?
O3 S2 O5 Nd1 -10.2(2) . . . . ?
O3 S2 O5 K1 118.71(10) . . . 2_756 ?
O3 S2 O5 K1 -114.74(10) . . . 7_656 ?
K2A S1 O1 Nd1 -60.08(6) 1_455 . . 7_656 ?
K2A S1 O1 Nd1 60.08(6) 1_455 . . 3_455 ?
K2A S1 O1 K2A 180.000(2) 1_455 . . 5_766 ?
K2A S1 O4 K1 70.84(8) 1_455 . . 1_556 ?
K2A S1 O4 K1 -70.84(8) 1_455 . . 6_566 ?
K2A S1 O4 Na1 180.000(1) 1_455 . . . ?
K2A S1 O4 K2A 0.000(3) 1_455 . . 5_767 ?
K2A S1 O6 Nd1 96.30(17) 1_455 . . 7_656 ?
K2A S1 O6 K1 -63.8(2) 1_455 . . 2_656 ?
K2A S1 O6 K1 -152.03(17) 1_455 . . 1_556 ?
K2A S2 O7 Nd1 39.45(18) 5_766 . . 7_656 ?
K2A S2 O7 K1 160.69(15) 5_766 . . 7_656 ?
K2A S2 O7 K1 -101.1(2) 5_766 . . 1_556 ?
K2A S2 O2 K1 -123.13(17) 5_766 . . 2_756 ?
K2A S2 O2 Na1 100.6(2) 5_766 . . . ?
K2A S2 O2 K2A -46.3(3) 5_766 . . . ?
K2A S2 O5 Nd1 -53.1(3) 5_766 . . . ?
K2A S2 O5 K1 75.8(2) 5_766 . . 2_756 ?
K2A S2 O5 K1 -157.6(2) 5_766 . . 7_656 ?
K2A S2 O3 Nd1 -111.3(3) 5_766 . . 7_656 ?
K2A S2 O3 K1 113.7(4) 5_766 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_d8v4954_0m
_database_code_depnum_ccdc_archive 'CCDC 2142173'
loop_
_audit_author_name
_audit_author_address
'Maria Storm Thomsen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2022-03-04 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_mo_d8v4954_0m       
;
PROBLEM: Check Calcd Resid. Dens.  1.06Ang From K2              2.86 eA-3
RESPONSE: The anisotropic displacement is large for this position in the series. If the atom is split, the refinement does not converge. 
;
# Added during the CSD deposition process: Friday 04 March 2022 09:01 AM
# end Validation Reply Form

_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'K6 La2 O24 S6'
_chemical_formula_sum            'K6 La2 O24 S6'
_chemical_formula_weight         1088.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 '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'
S S 0.1246 0.1234 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   9.2182(6)
_cell_length_b                   16.3683(9)
_cell_length_c                   7.7108(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.243(2)
_cell_angle_gamma                90
_cell_volume                     1084.40(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    100
_cell_measurement_theta_max      38.63
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.615
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    5.731
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0875 before and 0.0491 after correction.
The Ratio of minimum to maximum transmission is 0.8454.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             1032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0750
0.00 -1.00 0.00 0.0720
1.00 0.00 0.00 0.0460
-1.00 0.00 0.00 0.0410
0.00 0.00 -1.00 0.0170
0.00 0.00 1.00 0.0630

_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.094
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21686
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.629
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2430
_reflns_number_total             2578
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.104
_refine_diff_density_min         -2.881
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0219
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0217P)²+9.9645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0583
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
La1 La 0.500000 0.85658(2) 0.500000 0.00349(4) Uani 1 2 d S T P . .
K1 K 0.77777(6) 0.65661(3) 0.88166(7) 0.00806(8) Uani 1 1 d . . . . .
S1 S 0.62315(6) 0.66524(3) 0.31379(7) 0.00464(8) Uani 1 1 d . . . . .
S2 S 0.90391(8) 0.500000 0.19000(10) 0.00353(11) Uani 1 2 d S T P . .
K2 K 0.500000 0.500000 0.500000 0.0317(4) Uani 1 4 d S T P A 1
K3 K 0.500000 0.500000 0.000000 0.0326(3) Uani 1 4 d S T P A .
O1 O 0.7690(3) 0.500000 0.0173(3) 0.0073(4) Uani 1 2 d S T P A .
O4 O 0.8576(3) 0.500000 0.3565(3) 0.0066(4) Uani 1 2 d S T P A .
O6 O 0.73985(19) 0.67986(10) 0.2252(2) 0.0073(3) Uani 1 1 d . . . . .
O7 O 0.51623(19) 0.59959(10) 0.2222(2) 0.0084(3) Uani 1 1 d . . . . .
O2 O 0.99949(18) 0.57444(9) 0.2044(2) 0.0058(2) Uani 1 1 d . . . . .
O5 O 0.5326(2) 0.74098(10) 0.3030(3) 0.0094(3) Uani 1 1 d . . . . .
O3 O 0.7140(2) 0.64335(11) 0.5099(2) 0.0092(3) 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
La1 S2 3.2365(5) 7_666 ?
La1 S2 3.2365(5) 3_455 ?
La1 O4 2.7216(12) 7_666 ?
La1 O4 2.7216(12) 3_455 ?
La1 O6 2.6296(17) 8_465 ?
La1 O6 2.6296(17) 7_666 ?
La1 O2 2.5420(16) 8_465 ?
La1 O2 2.5420(16) 7_666 ?
La1 O5 2.5118(17) . ?
La1 O5 2.5118(17) 2_656 ?
La1 O3 2.6652(17) 7_666 ?
La1 O3 2.6652(17) 8_465 ?
K1 S1 3.5506(7) 7_666 ?
K1 S1 3.4517(7) 2_656 ?
K1 S2 3.4019(7) 1_556 ?
K1 O1 2.7810(11) 1_556 ?
K1 O6 2.7879(17) 7_666 ?
K1 O6 2.8201(17) 1_556 ?
K1 O7 2.6990(18) 2_656 ?
K1 O2 2.9145(17) 1_556 ?
K1 O2 2.7300(16) 2_756 ?
K1 O5 3.1139(19) 7_666 ?
K1 O5 3.0278(18) 2_656 ?
K1 O3 2.7182(17) . ?
S1 K2 3.4419(5) . ?
S1 K3 3.5310(5) . ?
S1 O6 1.4881(17) . ?
S1 O7 1.4563(17) . ?
S1 O5 1.4800(17) . ?
S1 O3 1.4828(17) . ?
S2 K3 3.4722(7) . ?
S2 O1 1.456(2) . ?
S2 O4 1.492(2) . ?
S2 O2 1.4840(16) 6_565 ?
S2 O2 1.4840(16) . ?
K2 O7 2.7389(17) . ?
K2 O7 2.7389(17) 2_656 ?
K2 O7 2.7389(17) 6_565 ?
K2 O7 2.7389(17) 5_666 ?
K2 O3 3.0484(18) 5_666 ?
K2 O3 3.0484(18) . ?
K2 O3 3.0484(18) 6_565 ?
K2 O3 3.0484(18) 2_656 ?
K3 O1 2.434(2) . ?
K3 O1 2.434(2) 5_665 ?
K3 O7 2.3299(17) 6_565 ?
K3 O7 2.3299(17) 5_665 ?
K3 O7 2.3299(17) 2_655 ?
K3 O7 2.3299(17) . ?

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
S2 La1 S2 87.005(19) 7_666 3_455 ?
O4 La1 S2 27.30(5) 7_666 7_666 ?
O4 La1 S2 27.30(5) 3_455 3_455 ?
O4 La1 S2 68.73(5) 3_455 7_666 ?
O4 La1 S2 68.73(5) 7_666 3_455 ?
O4 La1 O4 60.79(9) 7_666 3_455 ?
O6 La1 S2 133.27(4) 8_465 7_666 ?
O6 La1 S2 133.27(4) 7_666 3_455 ?
O6 La1 S2 69.13(4) 8_465 3_455 ?
O6 La1 S2 69.12(4) 7_666 7_666 ?
O6 La1 O4 72.73(6) 8_465 3_455 ?
O6 La1 O4 133.48(6) 8_465 7_666 ?
O6 La1 O4 133.48(6) 7_666 3_455 ?
O6 La1 O4 72.73(6) 7_666 7_666 ?
O6 La1 O6 153.78(7) 8_465 7_666 ?
O6 La1 O3 53.16(5) 8_465 8_465 ?
O6 La1 O3 126.85(5) 8_465 7_666 ?
O6 La1 O3 126.85(5) 7_666 8_465 ?
O6 La1 O3 53.16(5) 7_666 7_666 ?
O2 La1 S2 104.54(4) 8_465 7_666 ?
O2 La1 S2 26.43(4) 7_666 7_666 ?
O2 La1 S2 26.43(4) 8_465 3_455 ?
O2 La1 S2 104.54(4) 7_666 3_455 ?
O2 La1 O4 53.73(6) 8_465 3_455 ?
O2 La1 O4 53.73(6) 7_666 7_666 ?
O2 La1 O4 79.94(6) 8_465 7_666 ?
O2 La1 O4 79.94(6) 7_666 3_455 ?
O2 La1 O6 121.89(5) 7_666 8_465 ?
O2 La1 O6 70.93(5) 7_666 7_666 ?
O2 La1 O6 121.89(5) 8_465 7_666 ?
O2 La1 O6 70.93(5) 8_465 8_465 ?
O2 La1 O2 127.25(7) 7_666 8_465 ?
O2 La1 O3 69.79(5) 8_465 7_666 ?
O2 La1 O3 69.79(5) 7_666 8_465 ?
O2 La1 O3 110.18(5) 8_465 8_465 ?
O2 La1 O3 110.18(5) 7_666 7_666 ?
O5 La1 S2 99.23(4) 2_656 7_666 ?
O5 La1 S2 158.81(4) 2_656 3_455 ?
O5 La1 S2 99.23(4) . 3_455 ?
O5 La1 S2 158.81(4) . 7_666 ?
O5 La1 O4 138.59(6) . 7_666 ?
O5 La1 O4 123.34(6) . 3_455 ?
O5 La1 O4 123.34(6) 2_656 7_666 ?
O5 La1 O4 138.58(6) 2_656 3_455 ?
O5 La1 O6 92.44(5) 2_656 8_465 ?
O5 La1 O6 67.40(5) . 8_465 ?
O5 La1 O6 92.44(5) . 7_666 ?
O5 La1 O6 67.40(5) 2_656 7_666 ?
O5 La1 O2 75.77(5) 2_656 7_666 ?
O5 La1 O2 75.77(5) . 8_465 ?
O5 La1 O2 156.22(5) 2_656 8_465 ?
O5 La1 O2 156.22(5) . 7_666 ?
O5 La1 O5 82.24(8) 2_656 . ?
O5 La1 O3 69.31(6) . 7_666 ?
O5 La1 O3 69.31(6) 2_656 8_465 ?
O5 La1 O3 110.73(6) 2_656 7_666 ?
O5 La1 O3 110.73(6) . 8_465 ?
O3 La1 S2 90.68(4) 8_465 3_455 ?
O3 La1 S2 90.68(4) 7_666 7_666 ?
O3 La1 S2 89.28(4) 8_465 7_666 ?
O3 La1 S2 89.28(4) 7_666 3_455 ?
O3 La1 O4 108.93(6) 8_465 7_666 ?
O3 La1 O4 71.02(6) 7_666 7_666 ?
O3 La1 O4 108.93(6) 7_666 3_455 ?
O3 La1 O4 71.02(6) 8_465 3_455 ?
O3 La1 O3 179.94(8) 8_465 7_666 ?
S1 K1 S1 100.398(16) 2_656 7_666 ?
S2 K1 S1 112.131(19) 1_556 2_656 ?
S2 K1 S1 147.16(2) 1_556 7_666 ?
O1 K1 S1 91.69(5) 1_556 2_656 ?
O1 K1 S1 164.53(5) 1_556 7_666 ?
O1 K1 S2 24.72(5) 1_556 1_556 ?
O1 K1 O6 74.97(6) 1_556 1_556 ?
O1 K1 O6 171.74(6) 1_556 7_666 ?
O1 K1 O2 50.23(5) 1_556 1_556 ?
O1 K1 O5 116.49(6) 1_556 2_656 ?
O1 K1 O5 139.99(6) 1_556 7_666 ?
O6 K1 S1 85.82(4) 1_556 2_656 ?
O6 K1 S1 23.43(3) 7_666 7_666 ?
O6 K1 S1 115.23(4) 1_556 7_666 ?
O6 K1 S1 83.87(4) 7_666 2_656 ?
O6 K1 S2 64.70(4) 1_556 1_556 ?
O6 K1 S2 153.96(4) 7_666 1_556 ?
O6 K1 O6 97.71(5) 7_666 1_556 ?
O6 K1 O2 63.10(5) 1_556 1_556 ?
O6 K1 O2 130.03(5) 7_666 1_556 ?
O6 K1 O5 58.61(5) 7_666 2_656 ?
O6 K1 O5 47.96(5) 7_666 7_666 ?
O6 K1 O5 87.85(5) 1_556 2_656 ?
O6 K1 O5 129.63(5) 1_556 7_666 ?
O7 K1 S1 122.90(4) 2_656 7_666 ?
O7 K1 S1 23.57(4) 2_656 2_656 ?
O7 K1 S2 89.94(4) 2_656 1_556 ?
O7 K1 O1 68.28(6) 2_656 1_556 ?
O7 K1 O6 107.43(5) 2_656 7_666 ?
O7 K1 O6 82.67(5) 2_656 1_556 ?
O7 K1 O2 114.32(5) 2_656 1_556 ?
O7 K1 O2 121.36(5) 2_656 2_756 ?
O7 K1 O5 136.08(5) 2_656 7_666 ?
O7 K1 O5 48.86(5) 2_656 2_656 ?
O7 K1 O3 81.33(5) 2_656 . ?
O2 K1 S1 134.00(4) 2_756 2_656 ?
O2 K1 S1 88.26(4) 2_756 7_666 ?
O2 K1 S1 122.20(3) 1_556 7_666 ?
O2 K1 S1 134.46(4) 1_556 2_656 ?
O2 K1 S2 72.66(4) 2_756 1_556 ?
O2 K1 S2 25.72(3) 1_556 1_556 ?
O2 K1 O1 76.37(6) 2_756 1_556 ?
O2 K1 O6 111.70(5) 2_756 7_666 ?
O2 K1 O6 130.91(5) 2_756 1_556 ?
O2 K1 O2 67.90(6) 2_756 1_556 ?
O2 K1 O5 149.63(5) 1_556 2_656 ?
O2 K1 O5 140.91(5) 2_756 2_656 ?
O2 K1 O5 107.62(5) 1_556 7_666 ?
O2 K1 O5 63.76(5) 2_756 7_666 ?
O5 K1 S1 24.56(3) 7_666 7_666 ?
O5 K1 S1 25.34(3) 2_656 2_656 ?
O5 K1 S1 117.91(4) 7_666 2_656 ?
O5 K1 S1 76.72(3) 2_656 7_666 ?
O5 K1 S2 134.25(4) 2_656 1_556 ?
O5 K1 S2 128.23(4) 7_666 1_556 ?
O5 K1 O5 97.52(4) 2_656 7_666 ?
O3 K1 S1 66.96(4) . 7_666 ?
O3 K1 S1 75.79(4) . 2_656 ?
O3 K1 S2 124.43(4) . 1_556 ?
O3 K1 O1 107.37(6) . 1_556 ?
O3 K1 O6 78.34(5) . 7_666 ?
O3 K1 O6 161.47(5) . 1_556 ?
O3 K1 O2 66.34(5) . 2_756 ?
O3 K1 O2 132.88(5) . 1_556 ?
O3 K1 O5 74.58(5) . 2_656 ?
O3 K1 O5 60.24(5) . 7_666 ?
La1 S1 K1 83.111(14) 7_666 7_666 ?
La1 S1 K1 171.364(19) 7_666 2_656 ?
La1 S1 K2 100.950(14) 7_666 . ?
La1 S1 K3 104.150(14) 7_666 . ?
K1 S1 K1 104.341(17) 2_656 7_666 ?
K1 S1 K3 69.018(12) 2_656 . ?
K2 S1 K1 175.487(18) . 7_666 ?
K2 S1 K1 71.770(13) . 2_656 ?
K2 S1 K3 67.121(10) . . ?
K3 S1 K1 113.987(16) . 7_666 ?
O6 S1 La1 52.27(7) . 7_666 ?
O6 S1 K1 130.08(7) . 2_656 ?
O6 S1 K1 48.16(7) . 7_666 ?
O6 S1 K2 136.10(7) . . ?
O6 S1 K3 85.12(7) . . ?
O7 S1 La1 123.94(7) . 7_666 ?
O7 S1 K1 129.28(7) . 7_666 ?
O7 S1 K1 47.82(7) . 2_656 ?
O7 S1 K2 49.83(7) . . ?
O7 S1 K3 27.04(7) . . ?
O7 S1 O6 111.76(10) . . ?
O7 S1 O5 108.78(10) . . ?
O7 S1 O3 110.44(10) . . ?
O5 S1 La1 127.26(7) . 7_666 ?
O5 S1 K1 61.11(7) . 2_656 ?
O5 S1 K1 60.97(7) . 7_666 ?
O5 S1 K2 114.65(7) . . ?
O5 S1 K3 124.63(7) . . ?
O5 S1 O6 109.04(10) . . ?
O5 S1 O3 111.00(10) . . ?
O3 S1 La1 53.62(7) . 7_666 ?
O3 S1 K1 123.71(7) . 2_656 ?
O3 S1 K1 119.62(7) . 7_666 ?
O3 S1 K2 62.25(7) . . ?
O3 S1 K3 115.87(7) . . ?
O3 S1 O6 105.79(10) . . ?
La1 S2 La1 92.994(19) 7_666 3_545 ?
La1 S2 K1 84.399(10) 3_545 6_564 ?
La1 S2 K1 174.57(2) 3_545 1_554 ?
La1 S2 K1 84.399(10) 7_666 1_554 ?
La1 S2 K1 174.57(2) 7_666 6_564 ?
La1 S2 K3 106.041(15) 3_545 . ?
La1 S2 K3 106.041(15) 7_666 . ?
K1 S2 K1 97.79(2) 6_564 1_554 ?
K1 S2 K3 70.268(14) 6_564 . ?
K1 S2 K3 70.269(14) 1_554 . ?
O1 S2 La1 126.15(5) . 3_545 ?
O1 S2 La1 126.15(5) . 7_666 ?
O1 S2 K1 53.02(4) . 6_564 ?
O1 S2 K1 53.02(4) . 1_554 ?
O1 S2 K3 35.31(10) . . ?
O1 S2 O4 111.75(14) . . ?
O1 S2 O2 110.84(8) . 6_565 ?
O1 S2 O2 110.84(8) . . ?
O4 S2 La1 56.76(5) . 7_666 ?
O4 S2 La1 56.76(5) . 3_545 ?
O4 S2 K1 117.98(5) . 6_564 ?
O4 S2 K1 117.98(5) . 1_554 ?
O4 S2 K3 76.44(9) . . ?
O2 S2 La1 122.96(7) 6_565 7_666 ?
O2 S2 La1 49.68(6) . 7_666 ?
O2 S2 La1 122.96(7) . 3_545 ?
O2 S2 La1 49.68(6) 6_565 3_545 ?
O2 S2 K1 58.47(7) 6_565 6_564 ?
O2 S2 K1 58.47(7) . 1_554 ?
O2 S2 K1 135.59(7) 6_565 1_554 ?
O2 S2 K1 135.59(7) . 6_564 ?
O2 S2 K3 123.26(7) 6_565 . ?
O2 S2 K3 123.26(7) . . ?
O2 S2 O4 106.43(8) . . ?
O2 S2 O4 106.43(8) 6_565 . ?
O2 S2 O2 110.37(13) 6_565 . ?
S1 K2 S1 76.411(17) 2_656 . ?
S1 K2 S1 180.0 5_666 . ?
S1 K2 S1 76.412(17) 6_565 5_666 ?
S1 K2 S1 103.588(17) 2_656 5_666 ?
S1 K2 S1 180.0 6_565 2_656 ?
S1 K2 S1 103.589(17) 6_565 . ?
O7 K2 S1 23.97(4) 2_656 2_656 ?
O7 K2 S1 88.76(4) . 2_656 ?
O7 K2 S1 156.03(4) 6_565 2_656 ?
O7 K2 S1 23.97(4) 6_565 6_565 ?
O7 K2 S1 91.24(4) 6_565 . ?
O7 K2 S1 156.03(4) 5_666 . ?
O7 K2 S1 91.24(4) . 6_565 ?
O7 K2 S1 156.03(4) . 5_666 ?
O7 K2 S1 23.97(4) . . ?
O7 K2 S1 88.76(4) 6_565 5_666 ?
O7 K2 S1 88.76(4) 2_656 . ?
O7 K2 S1 91.24(4) 2_656 5_666 ?
O7 K2 S1 23.97(4) 5_666 5_666 ?
O7 K2 S1 156.03(4) 2_656 6_565 ?
O7 K2 S1 88.76(4) 5_666 6_565 ?
O7 K2 S1 91.24(4) 5_666 2_656 ?
O7 K2 O7 180.0 6_565 2_656 ?
O7 K2 O7 106.95(7) . 2_656 ?
O7 K2 O7 73.05(7) 2_656 5_666 ?
O7 K2 O7 180.0 . 5_666 ?
O7 K2 O7 106.95(7) 6_565 5_666 ?
O7 K2 O7 73.05(7) . 6_565 ?
O7 K2 O3 74.96(5) 2_656 . ?
O7 K2 O3 48.95(5) . . ?
O7 K2 O3 131.05(5) . 5_666 ?
O7 K2 O3 48.95(5) 2_656 2_656 ?
O7 K2 O3 74.96(5) 5_666 6_565 ?
O7 K2 O3 74.96(5) 6_565 5_666 ?
O7 K2 O3 131.05(5) 6_565 2_656 ?
O7 K2 O3 105.04(5) 2_656 5_666 ?
O7 K2 O3 105.04(5) 5_666 2_656 ?
O7 K2 O3 48.95(5) 5_666 5_666 ?
O7 K2 O3 105.04(5) 6_565 . ?
O7 K2 O3 105.04(5) . 6_565 ?
O7 K2 O3 131.05(5) 5_666 . ?
O7 K2 O3 48.95(5) 6_565 6_565 ?
O7 K2 O3 131.05(5) 2_656 6_565 ?
O7 K2 O3 74.96(5) . 2_656 ?
O3 K2 S1 154.50(3) . 5_666 ?
O3 K2 S1 107.88(3) 6_565 . ?
O3 K2 S1 107.88(3) 5_666 2_656 ?
O3 K2 S1 154.50(3) 6_565 2_656 ?
O3 K2 S1 25.50(3) . . ?
O3 K2 S1 25.50(3) 2_656 2_656 ?
O3 K2 S1 107.88(3) 2_656 5_666 ?
O3 K2 S1 72.12(3) . 2_656 ?
O3 K2 S1 72.12(3) 2_656 . ?
O3 K2 S1 72.12(3) 5_666 6_565 ?
O3 K2 S1 107.88(3) . 6_565 ?
O3 K2 S1 25.50(3) 6_565 6_565 ?
O3 K2 S1 25.50(3) 5_666 5_666 ?
O3 K2 S1 154.50(3) 2_656 6_565 ?
O3 K2 S1 154.50(3) 5_666 . ?
O3 K2 S1 72.12(3) 6_565 5_666 ?
O3 K2 O3 180.0 6_565 2_656 ?
O3 K2 O3 100.65(7) 5_666 2_656 ?
O3 K2 O3 100.65(7) 6_565 . ?
O3 K2 O3 79.35(7) 5_666 6_565 ?
O3 K2 O3 180.0 5_666 . ?
O3 K2 O3 79.35(7) 2_656 . ?
S1 K3 S1 80.012(17) 2_655 . ?
S1 K3 S1 180.000(11) 6_565 2_655 ?
S1 K3 S1 99.987(17) 5_665 2_655 ?
S1 K3 S1 99.988(17) 6_565 . ?
S1 K3 S1 80.013(17) 5_665 6_565 ?
S1 K3 S1 179.999(14) 5_665 . ?
S2 K3 S1 71.428(11) . . ?
S2 K3 S1 108.573(11) . 2_655 ?
S2 K3 S1 108.572(11) 5_665 . ?
S2 K3 S1 108.573(11) 5_665 6_565 ?
S2 K3 S1 71.427(11) 5_665 5_665 ?
S2 K3 S1 71.427(11) . 6_565 ?
S2 K3 S1 108.573(11) . 5_665 ?
S2 K3 S1 71.427(11) 5_665 2_655 ?
S2 K3 S2 180.0 5_665 . ?
O1 K3 S1 96.08(4) 5_665 . ?
O1 K3 S1 96.08(4) . 5_665 ?
O1 K3 S1 83.92(4) 5_665 5_665 ?
O1 K3 S1 83.92(4) 5_665 2_655 ?
O1 K3 S1 96.08(4) . 2_655 ?
O1 K3 S1 83.92(4) . . ?
O1 K3 S1 96.08(4) 5_665 6_565 ?
O1 K3 S1 83.92(4) . 6_565 ?
O1 K3 S2 20.22(6) . . ?
O1 K3 S2 159.78(6) . 5_665 ?
O1 K3 S2 159.78(6) 5_665 . ?
O1 K3 S2 20.22(6) 5_665 5_665 ?
O1 K3 O1 180.0 . 5_665 ?
O7 K3 S1 83.51(4) . 2_655 ?
O7 K3 S1 16.51(4) 5_665 5_665 ?
O7 K3 S1 96.49(4) 6_565 . ?
O7 K3 S1 163.49(4) 2_655 6_565 ?
O7 K3 S1 96.49(4) 5_665 2_655 ?
O7 K3 S1 16.51(4) 2_655 2_655 ?
O7 K3 S1 96.49(4) . 6_565 ?
O7 K3 S1 83.51(4) 2_655 . ?
O7 K3 S1 83.51(4) 5_665 6_565 ?
O7 K3 S1 163.49(4) . 5_665 ?
O7 K3 S1 96.49(4) 2_655 5_665 ?
O7 K3 S1 163.49(4) 6_565 2_655 ?
O7 K3 S1 16.51(4) . . ?
O7 K3 S1 163.49(4) 5_665 . ?
O7 K3 S1 16.51(4) 6_565 6_565 ?
O7 K3 S1 83.51(4) 6_565 5_665 ?
O7 K3 S2 94.80(4) 2_655 . ?
O7 K3 S2 94.80(4) . 5_665 ?
O7 K3 S2 94.80(4) 6_565 5_665 ?
O7 K3 S2 85.20(4) 2_655 5_665 ?
O7 K3 S2 85.20(4) 5_665 5_665 ?
O7 K3 S2 94.80(4) 5_665 . ?
O7 K3 S2 85.20(4) 6_565 . ?
O7 K3 S2 85.20(4) . . ?
O7 K3 O1 99.60(6) 6_565 . ?
O7 K3 O1 80.40(6) 5_665 . ?
O7 K3 O1 99.60(6) . . ?
O7 K3 O1 80.40(6) 2_655 . ?
O7 K3 O1 80.40(6) . 5_665 ?
O7 K3 O1 99.60(6) 5_665 5_665 ?
O7 K3 O1 80.40(6) 6_565 5_665 ?
O7 K3 O1 99.60(6) 2_655 5_665 ?
O7 K3 O7 91.20(8) 5_665 6_565 ?
O7 K3 O7 88.80(9) 5_665 2_655 ?
O7 K3 O7 88.80(9) . 6_565 ?
O7 K3 O7 180.0 . 5_665 ?
O7 K3 O7 180.00(6) 6_565 2_655 ?
O7 K3 O7 91.20(9) . 2_655 ?
K1 O1 K1 134.37(9) 6_564 1_554 ?
S2 O1 K1 102.26(6) . 6_564 ?
S2 O1 K1 102.26(6) . 1_554 ?
S2 O1 K3 124.47(14) . . ?
K3 O1 K1 98.47(5) . 6_564 ?
K3 O1 K1 98.47(5) . 1_554 ?
La1 O4 La1 119.21(9) 7_666 3_545 ?
S2 O4 La1 95.94(7) . 3_545 ?
S2 O4 La1 95.94(7) . 7_666 ?
La1 O6 K1 109.82(6) 7_666 1_554 ?
La1 O6 K1 113.23(6) 7_666 7_666 ?
K1 O6 K1 82.29(5) 7_666 1_554 ?
S1 O6 La1 101.15(8) . 7_666 ?
S1 O6 K1 108.40(8) . 7_666 ?
S1 O6 K1 139.98(10) . 1_554 ?
K1 O7 K2 95.98(5) 2_656 . ?
S1 O7 K1 108.61(9) . 2_656 ?
S1 O7 K2 106.19(9) . . ?
S1 O7 K3 136.46(11) . . ?
K3 O7 K1 103.52(6) . 2_656 ?
K3 O7 K2 98.72(6) . . ?
La1 O2 K1 109.48(6) 7_666 1_554 ?
La1 O2 K1 104.00(5) 7_666 2_756 ?
K1 O2 K1 85.50(5) 2_756 1_554 ?
S2 O2 La1 103.89(8) . 7_666 ?
S2 O2 K1 149.85(9) . 2_756 ?
S2 O2 K1 95.81(8) . 1_554 ?
La1 O5 K1 94.64(5) . 7_666 ?
La1 O5 K1 109.17(6) . 2_656 ?
K1 O5 K1 128.45(6) 2_656 7_666 ?
S1 O5 La1 141.78(11) . . ?
S1 O5 K1 94.48(8) . 7_666 ?
S1 O5 K1 93.56(8) . 2_656 ?
La1 O3 K1 101.06(6) 7_666 . ?
La1 O3 K2 129.60(7) 7_666 . ?
K1 O3 K2 88.78(5) . . ?
S1 O3 La1 99.77(8) . 7_666 ?
S1 O3 K1 151.96(10) . . ?
S1 O3 K2 92.25(8) . . ?

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
La1 S1 O6 K1 -119.28(10) 7_666 . . 7_666 ?
La1 S1 O6 K1 140.55(17) 7_666 . . 1_554 ?
La1 S1 O7 K1 176.69(3) 7_666 . . 2_656 ?
La1 S1 O7 K2 74.43(9) 7_666 . . . ?
La1 S1 O7 K3 -47.89(17) 7_666 . . . ?
La1 S1 O5 La1 -49.8(2) 7_666 . . . ?
La1 S1 O5 K1 53.52(9) 7_666 . . 7_666 ?
La1 S1 O5 K1 -177.44(3) 7_666 . . 2_656 ?
La1 S1 O3 K1 137.5(3) 7_666 . . . ?
La1 S1 O3 K2 -130.85(8) 7_666 . . . ?
La1 S2 O1 K1 173.32(3) 3_545 . . 1_554 ?
La1 S2 O1 K1 45.45(14) 7_666 . . 1_554 ?
La1 S2 O1 K1 -173.32(3) 7_666 . . 6_564 ?
La1 S2 O1 K1 -45.45(14) 3_545 . . 6_564 ?
La1 S2 O1 K3 -63.93(7) 7_666 . . . ?
La1 S2 O1 K3 63.93(7) 3_545 . . . ?
La1 S2 O4 La1 -120.28(10) 7_666 . . 3_545 ?
La1 S2 O4 La1 120.28(10) 3_545 . . 7_666 ?
La1 S2 O2 La1 -62.06(9) 3_545 . . 7_666 ?
La1 S2 O2 K1 157.2(2) 7_666 . . 2_756 ?
La1 S2 O2 K1 -173.81(3) 3_545 . . 1_554 ?
La1 S2 O2 K1 -111.75(8) 7_666 . . 1_554 ?
La1 S2 O2 K1 95.15(18) 3_545 . . 2_756 ?
K1 S1 O6 La1 119.28(10) 7_666 . . 7_666 ?
K1 S1 O6 La1 -169.31(3) 2_656 . . 7_666 ?
K1 S1 O6 K1 -100.16(15) 7_666 . . 1_554 ?
K1 S1 O6 K1 71.40(10) 2_656 . . 7_666 ?
K1 S1 O6 K1 -28.76(18) 2_656 . . 1_554 ?
K1 S1 O7 K1 -71.99(10) 7_666 . . 2_656 ?
K1 S1 O7 K2 -102.26(10) 2_656 . . . ?
K1 S1 O7 K2 -174.25(2) 7_666 . . . ?
K1 S1 O7 K3 63.43(17) 7_666 . . . ?
K1 S1 O7 K3 135.42(18) 2_656 . . . ?
K1 S1 O5 La1 127.63(18) 2_656 . . . ?
K1 S1 O5 La1 -103.33(17) 7_666 . . . ?
K1 S1 O5 K1 129.04(7) 7_666 . . 2_656 ?
K1 S1 O5 K1 -129.04(7) 2_656 . . 7_666 ?
K1 S1 O3 La1 169.96(2) 2_656 . . 7_666 ?
K1 S1 O3 La1 -53.83(8) 7_666 . . 7_666 ?
K1 S1 O3 K1 -52.5(2) 2_656 . . . ?
K1 S1 O3 K1 83.7(2) 7_666 . . . ?
K1 S1 O3 K2 39.11(8) 2_656 . . . ?
K1 S1 O3 K2 175.32(2) 7_666 . . . ?
K1 S2 O1 K1 141.22(14) 1_554 . . 6_564 ?
K1 S2 O1 K1 -141.22(14) 6_564 . . 1_554 ?
K1 S2 O1 K3 -109.39(7) 1_554 . . . ?
K1 S2 O1 K3 109.39(7) 6_564 . . . ?
K1 S2 O4 La1 -61.29(10) 1_554 . . 7_666 ?
K1 S2 O4 La1 61.29(10) 6_564 . . 3_545 ?
K1 S2 O4 La1 -178.43(2) 6_564 . . 7_666 ?
K1 S2 O4 La1 178.43(2) 1_554 . . 3_545 ?
K1 S2 O2 La1 178.23(4) 6_564 . . 7_666 ?
K1 S2 O2 La1 111.75(8) 1_554 . . 7_666 ?
K1 S2 O2 K1 66.49(9) 6_564 . . 1_554 ?
K1 S2 O2 K1 -24.6(2) 6_564 . . 2_756 ?
K1 S2 O2 K1 -91.05(18) 1_554 . . 2_756 ?
K2 S1 O6 La1 -62.76(11) . . . 7_666 ?
K2 S1 O6 K1 77.79(16) . . . 1_554 ?
K2 S1 O6 K1 177.96(3) . . . 7_666 ?
K2 S1 O7 K1 102.26(10) . . . 2_656 ?
K2 S1 O7 K3 -122.32(17) . . . . ?
K2 S1 O5 La1 77.90(17) . . . . ?
K2 S1 O5 K1 -178.76(2) . . . 7_666 ?
K2 S1 O5 K1 -49.72(7) . . . 2_656 ?
K2 S1 O3 La1 130.85(8) . . . 7_666 ?
K2 S1 O3 K1 -91.6(2) . . . . ?
K3 S1 O6 La1 -112.10(5) . . . 7_666 ?
K3 S1 O6 K1 28.45(13) . . . 1_554 ?
K3 S1 O6 K1 128.61(6) . . . 7_666 ?
K3 S1 O7 K1 -135.42(18) . . . 2_656 ?
K3 S1 O7 K2 122.32(17) . . . . ?
K3 S1 O5 La1 156.20(11) . . . . ?
K3 S1 O5 K1 28.57(9) . . . 2_656 ?
K3 S1 O5 K1 -100.47(6) . . . 7_666 ?
K3 S1 O3 La1 88.87(6) . . . 7_666 ?
K3 S1 O3 K1 -133.61(19) . . . . ?
K3 S1 O3 K2 -41.98(7) . . . . ?
K3 S2 O1 K1 109.39(7) . . . 1_554 ?
K3 S2 O1 K1 -109.39(7) . . . 6_564 ?
K3 S2 O4 La1 119.86(5) . . . 3_545 ?
K3 S2 O4 La1 -119.86(5) . . . 7_666 ?
K3 S2 O2 La1 82.93(8) . . . 7_666 ?
K3 S2 O2 K1 -28.82(8) . . . 1_554 ?
K3 S2 O2 K1 -119.87(16) . . . 2_756 ?
O1 S2 O4 La1 -119.86(5) . . . 7_666 ?
O1 S2 O4 La1 119.86(5) . . . 3_545 ?
O1 S2 O2 La1 120.32(11) . . . 7_666 ?
O1 S2 O2 K1 -82.5(2) . . . 2_756 ?
O1 S2 O2 K1 8.57(12) . . . 1_554 ?
O4 S2 O1 K1 109.39(7) . . . 1_554 ?
O4 S2 O1 K1 -109.39(7) . . . 6_564 ?
O4 S2 O1 K3 0.000(0) . . . . ?
O4 S2 O2 La1 -1.40(11) . . . 7_666 ?
O4 S2 O2 K1 155.81(18) . . . 2_756 ?
O4 S2 O2 K1 -113.14(9) . . . 1_554 ?
O6 S1 O7 K1 -125.02(9) . . . 2_656 ?
O6 S1 O7 K2 132.72(9) . . . . ?
O6 S1 O7 K3 10.40(18) . . . . ?
O6 S1 O5 La1 -106.39(17) . . . . ?
O6 S1 O5 K1 -3.06(10) . . . 7_666 ?
O6 S1 O5 K1 125.98(8) . . . 2_656 ?
O6 S1 O3 La1 -3.36(10) . . . 7_666 ?
O6 S1 O3 K1 134.2(2) . . . . ?
O6 S1 O3 K2 -134.21(8) . . . . ?
O7 S1 O6 La1 -116.83(9) . . . 7_666 ?
O7 S1 O6 K1 123.89(9) . . . 7_666 ?
O7 S1 O6 K1 23.73(18) . . . 1_554 ?
O7 S1 O5 La1 131.50(16) . . . . ?
O7 S1 O5 K1 3.87(10) . . . 2_656 ?
O7 S1 O5 K1 -125.17(8) . . . 7_666 ?
O7 S1 O3 La1 117.74(9) . . . 7_666 ?
O7 S1 O3 K1 -104.7(2) . . . . ?
O7 S1 O3 K2 -13.11(10) . . . . ?
O2 S2 O1 K1 132.07(8) . . . 6_564 ?
O2 S2 O1 K1 9.15(13) 6_565 . . 6_564 ?
O2 S2 O1 K1 -9.15(13) . . . 1_554 ?
O2 S2 O1 K1 -132.08(8) 6_565 . . 1_554 ?
O2 S2 O1 K3 -118.54(8) . . . . ?
O2 S2 O1 K3 118.54(8) 6_565 . . . ?
O2 S2 O4 La1 1.27(10) . . . 7_666 ?
O2 S2 O4 La1 -119.00(8) . . . 3_545 ?
O2 S2 O4 La1 -1.27(10) 6_565 . . 3_545 ?
O2 S2 O4 La1 119.00(8) 6_565 . . 7_666 ?
O2 S2 O2 La1 -116.48(9) 6_565 . . 7_666 ?
O2 S2 O2 K1 40.7(3) 6_565 . . 2_756 ?
O2 S2 O2 K1 131.77(8) 6_565 . . 1_554 ?
O5 S1 O6 La1 122.87(9) . . . 7_666 ?
O5 S1 O6 K1 -96.58(15) . . . 1_554 ?
O5 S1 O6 K1 3.59(11) . . . 7_666 ?
O5 S1 O7 K1 -4.57(12) . . . 2_656 ?
O5 S1 O7 K2 -106.83(10) . . . . ?
O5 S1 O7 K3 130.85(14) . . . . ?
O5 S1 O3 La1 -121.51(9) . . . 7_666 ?
O5 S1 O3 K1 16.0(3) . . . . ?
O5 S1 O3 K2 107.63(9) . . . . ?
O3 S1 O6 La1 3.42(10) . . . 7_666 ?
O3 S1 O6 K1 -115.86(9) . . . 7_666 ?
O3 S1 O6 K1 143.97(14) . . . 1_554 ?
O3 S1 O7 K1 117.49(9) . . . 2_656 ?
O3 S1 O7 K2 15.23(11) . . . . ?
O3 S1 O7 K3 -107.09(15) . . . . ?
O3 S1 O5 La1 9.8(2) . . . . ?
O3 S1 O5 K1 113.11(9) . . . 7_666 ?
O3 S1 O5 K1 -117.85(9) . . . 2_656 ?

_olex2_submission_special_instructions 'No special instructions were received'
