# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_0620_5_0m
_database_code_depnum_ccdc_archive 'CCDC 1906985'
_audit_update_record             
;
2019-09-01 deposited with the CCDC.	2019-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F6 O4 Rb2 S Sb2'
_chemical_formula_weight         624.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.4053(11)
_cell_length_b                   5.7210(6)
_cell_length_c                   9.8791(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.850(4)
_cell_angle_gamma                90.00
_cell_volume                     516.12(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    416
_cell_measurement_theta_min      8.379
_cell_measurement_theta_max      56.674

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    14.885
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6054
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0496
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         28.37
_reflns_number_total             2550
_reflns_number_gt                2156
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0351P)²+12.0592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(12)
_refine_ls_number_reflns         2550
_refine_ls_number_parameters     107
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1063
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.17363(6) 0.5010(5) 0.55869(6) 0.00731(14) Uani 1 1 d . . .
Sb2 Sb 0.31898(7) 0.5032(4) 0.99959(6) 0.02175(19) Uani 1 1 d D . .
Rb2 Rb 0.35956(9) 0.0020(6) 0.34806(9) 0.01104(18) Uani 1 1 d . . .
Rb1 Rb 0.02396(9) 0.9986(7) 0.85431(9) 0.01102(19) Uani 1 1 d . . .
S1 S 0.3706(2) -0.0018(15) 0.7562(2) 0.0118(5) Uani 1 1 d . . .
F4 F 0.1300(10) 0.7163(15) 0.4003(9) 0.0203(17) Uiso 1 1 d . . .
F3 F 0.1159(6) 0.501(3) 0.8857(6) 0.0162(11) Uiso 1 1 d . . .
F1 F 0.2525(12) 0.2838(11) 1.1222(10) 0.034(3) Uiso 1 1 d D . .
F5 F 0.0734(10) 0.2715(15) 0.4201(8) 0.0201(17) Uiso 1 1 d . . .
F6 F 0.3456(8) 0.4126(15) 0.4977(9) 0.0233(18) Uani 1 1 d . . .
F2 F 0.2244(10) 0.7570(16) 1.0886(9) 0.021(2) Uiso 1 1 d . . .
O1 O 0.2453(10) 0.1428(18) 0.7095(10) 0.020(2) Uani 1 1 d . . .
O2 O 0.5121(10) 0.1092(15) 0.7865(9) 0.0129(17) Uiso 1 1 d . . .
O4 O 0.3721(12) -0.1924(19) 0.6474(11) 0.026(2) Uani 1 1 d . . .
O3 O 0.3556(11) -0.1376(19) 0.8843(11) 0.025(2) 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
Sb1 F6 1.923(8) . ?
Sb1 F4 1.957(8) . ?
Sb1 F5 1.966(8) . ?
Sb1 O1 2.528(9) . ?
Sb1 O4 2.558(11) 1_565 ?
Sb1 Rb1 4.0584(11) 2_546 ?
Sb1 Rb2 4.157(2) . ?
Sb1 Rb2 4.165(2) 1_565 ?
Sb1 Rb2 4.2648(11) 2_656 ?
Sb2 F1 1.9482(10) . ?
Sb2 F3 1.971(6) . ?
Sb2 F2 2.012(8) . ?
Sb2 O2 2.398(9) 2_657 ?
Sb2 O3 2.414(10) 1_565 ?
Sb2 Rb1 3.8362(11) 2_547 ?
Sb2 Rb1 3.986(3) . ?
Sb2 Rb1 4.023(3) 1_545 ?
Rb2 F1 2.742(8) 1_554 ?
Rb2 F6 2.796(8) . ?
Rb2 F4 2.852(9) 1_545 ?
Rb2 F6 2.872(8) 2_646 ?
Rb2 F2 2.931(9) 1_544 ?
Rb2 O2 3.007(9) 2_646 ?
Rb2 O4 3.062(11) 2_656 ?
Rb2 O4 3.135(12) . ?
Rb2 F5 3.323(9) . ?
Rb2 S1 4.008(2) . ?
Rb2 Sb1 4.165(2) 1_545 ?
Rb1 F4 2.868(8) 2_556 ?
Rb1 O1 2.913(9) 1_565 ?
Rb1 F2 2.931(9) 2_557 ?
Rb1 F1 2.935(11) 2_557 ?
Rb1 F5 2.947(8) 2_556 ?
Rb1 F2 2.955(10) . ?
Rb1 F3 2.969(17) . ?
Rb1 F3 2.996(17) 1_565 ?
Rb1 F3 3.153(5) 2_557 ?
Rb1 O3 3.160(11) 1_565 ?
Rb1 F1 3.400(12) 1_565 ?
Rb1 S1 3.617(2) 1_565 ?
S1 O1 1.423(10) . ?
S1 O2 1.440(10) . ?
S1 O3 1.520(10) . ?
S1 O4 1.534(11) . ?
S1 Rb1 3.617(2) 1_545 ?
F4 Rb2 2.852(9) 1_565 ?
F4 Rb1 2.869(8) 2_546 ?
F3 Rb1 2.996(17) 1_545 ?
F3 Rb1 3.153(5) 2_547 ?
F1 Rb2 2.742(8) 1_556 ?
F1 Rb1 2.935(11) 2_547 ?
F1 Rb1 3.400(12) 1_545 ?
F5 Rb1 2.947(8) 2_546 ?
F6 Rb2 2.872(8) 2_656 ?
F2 Rb2 2.931(9) 1_566 ?
F2 Rb1 2.931(9) 2_547 ?
O1 Rb1 2.913(9) 1_545 ?
O2 Sb2 2.398(9) 2_647 ?
O2 Rb2 3.007(9) 2_656 ?
O4 Sb1 2.558(10) 1_545 ?
O4 Rb2 3.062(11) 2_646 ?
O3 Sb2 2.414(10) 1_545 ?
O3 Rb1 3.160(11) 1_545 ?

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
F6 Sb1 F4 86.9(4) . . ?
F6 Sb1 F5 84.6(3) . . ?
F4 Sb1 F5 83.7(3) . . ?
F6 Sb1 O1 81.1(3) . . ?
F4 Sb1 O1 163.1(3) . . ?
F5 Sb1 O1 83.4(3) . . ?
F6 Sb1 O4 71.8(3) . 1_565 ?
F4 Sb1 O4 80.7(4) . 1_565 ?
F5 Sb1 O4 152.2(3) . 1_565 ?
O1 Sb1 O4 106.5(4) . 1_565 ?
F6 Sb1 Rb1 84.3(3) . 2_546 ?
F4 Sb1 Rb1 40.5(2) . 2_546 ?
F5 Sb1 Rb1 43.1(2) . 2_546 ?
O1 Sb1 Rb1 125.7(2) . 2_546 ?
O4 Sb1 Rb1 117.9(3) 1_565 2_546 ?
F6 Sb1 Rb2 34.6(2) . . ?
F4 Sb1 Rb2 93.7(3) . . ?
F5 Sb1 Rb2 51.8(3) . . ?
O1 Sb1 Rb2 69.7(2) . . ?
O4 Sb1 Rb2 106.4(2) 1_565 . ?
Rb1 Sb1 Rb2 68.94(4) 2_546 . ?
F6 Sb1 Rb2 62.6(3) . 1_565 ?
F4 Sb1 Rb2 36.9(3) . 1_565 ?
F5 Sb1 Rb2 107.5(2) . 1_565 ?
O1 Sb1 Rb2 140.1(2) . 1_565 ?
O4 Sb1 Rb2 48.7(3) 1_565 1_565 ?
Rb1 Sb1 Rb2 69.27(4) 2_546 1_565 ?
Rb2 Sb1 Rb2 86.86(2) . 1_565 ?
F6 Sb1 Rb2 33.8(2) . 2_656 ?
F4 Sb1 Rb2 100.4(3) . 2_656 ?
F5 Sb1 Rb2 116.6(3) . 2_656 ?
O1 Sb1 Rb2 76.0(2) . 2_656 ?
O4 Sb1 Rb2 45.3(2) 1_565 2_656 ?
Rb1 Sb1 Rb2 114.65(2) 2_546 2_656 ?
Rb2 Sb1 Rb2 64.81(3) . 2_656 ?
Rb2 Sb1 Rb2 64.74(3) 1_565 2_656 ?
F1 Sb2 F3 86.5(5) . . ?
F1 Sb2 F2 87.2(4) . . ?
F3 Sb2 F2 77.6(5) . . ?
F1 Sb2 O2 81.9(4) . 2_657 ?
F3 Sb2 O2 148.4(4) . 2_657 ?
F2 Sb2 O2 72.6(4) . 2_657 ?
F1 Sb2 O3 160.9(4) . 1_565 ?
F3 Sb2 O3 88.0(5) . 1_565 ?
F2 Sb2 O3 73.7(4) . 1_565 ?
O2 Sb2 O3 93.5(3) 2_657 1_565 ?
F1 Sb2 Rb1 48.5(3) . 2_547 ?
F3 Sb2 Rb1 55.08(16) . 2_547 ?
F2 Sb2 Rb1 48.8(3) . 2_547 ?
O2 Sb2 Rb1 96.3(2) 2_657 2_547 ?
O3 Sb2 Rb1 114.3(3) 1_565 2_547 ?
F1 Sb2 Rb1 112.5(3) . . ?
F3 Sb2 Rb1 45.8(5) . . ?
F2 Sb2 Rb1 45.7(3) . . ?
O2 Sb2 Rb1 113.3(2) 2_657 . ?
O3 Sb2 Rb1 52.4(3) 1_565 . ?
Rb1 Sb2 Rb1 64.20(3) 2_547 . ?
F1 Sb2 Rb1 57.5(3) . 1_545 ?
F3 Sb2 Rb1 45.6(5) . 1_545 ?
F2 Sb2 Rb1 109.5(3) . 1_545 ?
O2 Sb2 Rb1 138.6(2) 2_657 1_545 ?
O3 Sb2 Rb1 127.4(3) 1_565 1_545 ?
Rb1 Sb2 Rb1 63.84(3) 2_547 1_545 ?
Rb1 Sb2 Rb1 91.18(2) . 1_545 ?
F1 Rb2 F6 83.2(3) 1_554 . ?
F1 Rb2 F4 109.7(3) 1_554 1_545 ?
F6 Rb2 F4 104.6(2) . 1_545 ?
F1 Rb2 F6 131.0(2) 1_554 2_646 ?
F6 Rb2 F6 91.76(19) . 2_646 ?
F4 Rb2 F6 118.6(2) 1_545 2_646 ?
F1 Rb2 F2 64.6(3) 1_554 1_544 ?
F6 Rb2 F2 143.0(3) . 1_544 ?
F4 Rb2 F2 72.3(3) 1_545 1_544 ?
F6 Rb2 F2 122.7(3) 2_646 1_544 ?
F1 Rb2 O2 100.8(3) 1_554 2_646 ?
F6 Rb2 O2 159.5(2) . 2_646 ?
F4 Rb2 O2 93.0(3) 1_545 2_646 ?
F6 Rb2 O2 70.3(2) 2_646 2_646 ?
F2 Rb2 O2 52.6(3) 1_544 2_646 ?
F1 Rb2 O4 79.5(3) 1_554 2_656 ?
F6 Rb2 O4 69.8(3) . 2_656 ?
F4 Rb2 O4 169.0(3) 1_545 2_656 ?
F6 Rb2 O4 53.6(2) 2_646 2_656 ?
F2 Rb2 O4 118.0(3) 1_544 2_656 ?
O2 Rb2 O4 90.9(3) 2_646 2_656 ?
F1 Rb2 O4 154.1(3) 1_554 . ?
F6 Rb2 O4 78.2(3) . . ?
F4 Rb2 O4 59.0(3) 1_545 . ?
F6 Rb2 O4 67.9(2) 2_646 . ?
F2 Rb2 O4 124.4(3) 1_544 . ?
O2 Rb2 O4 102.9(3) 2_646 . ?
O4 Rb2 O4 110.1(2) 2_656 . ?
F1 Rb2 F5 75.1(2) 1_554 . ?
F6 Rb2 F5 49.7(2) . . ?
F4 Rb2 F5 62.6(2) 1_545 . ?
F6 Rb2 F5 134.2(2) 2_646 . ?
F2 Rb2 F5 101.8(2) 1_544 . ?
O2 Rb2 F5 150.8(2) 2_646 . ?
O4 Rb2 F5 116.0(3) 2_656 . ?
O4 Rb2 F5 79.2(2) . . ?
F1 Rb2 S1 137.6(3) 1_554 . ?
F6 Rb2 S1 57.7(2) . . ?
F4 Rb2 S1 69.73(18) 1_545 . ?
F6 Rb2 S1 71.11(17) 2_646 . ?
F2 Rb2 S1 141.1(2) 1_544 . ?
O2 Rb2 S1 121.6(2) 2_646 . ?
O4 Rb2 S1 99.5(2) 2_656 . ?
O4 Rb2 S1 20.5(2) . . ?
F5 Rb2 S1 67.32(15) . . ?
F1 Rb2 Sb1 83.5(2) 1_554 . ?
F6 Rb2 Sb1 22.99(16) . . ?
F4 Rb2 Sb1 82.86(17) 1_545 . ?
F6 Rb2 Sb1 108.98(18) 2_646 . ?
F2 Rb2 Sb1 128.31(18) 1_544 . ?
O2 Rb2 Sb1 174.86(18) 2_646 . ?
O4 Rb2 Sb1 92.6(2) 2_656 . ?
O4 Rb2 Sb1 72.35(19) . . ?
F5 Rb2 Sb1 27.73(14) . . ?
S1 Rb2 Sb1 54.05(10) . . ?
F1 Rb2 Sb1 134.03(19) 1_554 1_545 ?
F6 Rb2 Sb1 103.62(18) . 1_545 ?
F4 Rb2 Sb1 24.30(17) 1_545 1_545 ?
F6 Rb2 Sb1 94.59(16) 2_646 1_545 ?
F2 Rb2 Sb1 87.80(19) 1_544 1_545 ?
O2 Rb2 Sb1 88.13(18) 2_646 1_545 ?
O4 Rb2 Sb1 145.98(19) 2_656 1_545 ?
O4 Rb2 Sb1 37.82(19) . 1_545 ?
F5 Rb2 Sb1 75.76(15) . 1_545 ?
S1 Rb2 Sb1 53.60(10) . 1_545 ?
Sb1 Rb2 Sb1 86.86(2) . 1_545 ?
F4 Rb1 O1 73.5(3) 2_556 1_565 ?
F4 Rb1 F2 72.0(2) 2_556 2_557 ?
O1 Rb1 F2 130.4(3) 1_565 2_557 ?
F4 Rb1 F1 88.9(3) 2_556 2_557 ?
O1 Rb1 F1 155.3(3) 1_565 2_557 ?
F2 Rb1 F1 55.5(2) 2_557 2_557 ?
F4 Rb1 F5 53.4(2) 2_556 2_556 ?
O1 Rb1 F5 77.0(3) 1_565 2_556 ?
F2 Rb1 F5 108.2(3) 2_557 2_556 ?
F1 Rb1 F5 78.6(2) 2_557 2_556 ?
F4 Rb1 F2 169.5(2) 2_556 . ?
O1 Rb1 F2 96.9(3) 1_565 . ?
F2 Rb1 F2 118.27(16) 2_557 . ?
F1 Rb1 F2 98.8(3) 2_557 . ?
F5 Rb1 F2 120.9(2) 2_556 . ?
F4 Rb1 F3 125.5(2) 2_556 . ?
O1 Rb1 F3 95.6(2) 1_565 . ?
F2 Rb1 F3 133.5(2) 2_557 . ?
F1 Rb1 F3 80.3(2) 2_557 . ?
F5 Rb1 F3 72.1(2) 2_556 . ?
F2 Rb1 F3 49.8(2) . . ?
F4 Rb1 F3 75.3(2) 2_556 1_565 ?
O1 Rb1 F3 63.7(2) 1_565 1_565 ?
F2 Rb1 F3 73.7(2) 2_557 1_565 ?
F1 Rb1 F3 129.24(18) 2_557 1_565 ?
F5 Rb1 F3 122.4(2) 2_556 1_565 ?
F2 Rb1 F3 104.7(2) . 1_565 ?
F3 Rb1 F3 147.1(2) . 1_565 ?
F4 Rb1 F3 119.4(3) 2_556 2_557 ?
O1 Rb1 F3 152.3(3) 1_565 2_557 ?
F2 Rb1 F3 48.2(3) 2_557 2_557 ?
F1 Rb1 F3 52.2(2) 2_557 2_557 ?
F5 Rb1 F3 130.8(3) 2_556 2_557 ?
F2 Rb1 F3 71.1(2) . 2_557 ?
F3 Rb1 F3 95.0(4) . 2_557 ?
F3 Rb1 F3 94.5(4) 1_565 2_557 ?
F4 Rb1 O3 118.0(3) 2_556 1_565 ?
O1 Rb1 O3 46.4(3) 1_565 1_565 ?
F2 Rb1 O3 157.0(3) 2_557 1_565 ?
F1 Rb1 O3 139.7(3) 2_557 1_565 ?
F5 Rb1 O3 93.4(3) 2_556 1_565 ?
F2 Rb1 O3 51.7(2) . 1_565 ?
F3 Rb1 O3 59.8(2) . 1_565 ?
F3 Rb1 O3 88.4(2) 1_565 1_565 ?
F3 Rb1 O3 121.3(2) 2_557 1_565 ?
F4 Rb1 F1 124.5(2) 2_556 1_565 ?
O1 Rb1 F1 81.6(2) 1_565 1_565 ?
F2 Rb1 F1 89.6(3) 2_557 1_565 ?
F1 Rb1 F1 123.11(18) 2_557 1_565 ?
F5 Rb1 F1 157.9(2) 2_556 1_565 ?
F2 Rb1 F1 56.56(17) . 1_565 ?
F3 Rb1 F1 105.3(2) . 1_565 ?
F3 Rb1 F1 49.16(17) 1_565 1_565 ?
F3 Rb1 F1 70.9(2) 2_557 1_565 ?
O3 Rb1 F1 67.6(3) 1_565 1_565 ?
F4 Rb1 S1 93.6(2) 2_556 1_565 ?
O1 Rb1 S1 22.0(2) 1_565 1_565 ?
F2 Rb1 S1 149.6(2) 2_557 1_565 ?
F1 Rb1 S1 153.31(16) 2_557 1_565 ?
F5 Rb1 S1 81.65(19) 2_556 1_565 ?
F2 Rb1 S1 76.27(18) . 1_565 ?
F3 Rb1 S1 76.63(18) . 1_565 ?
F3 Rb1 S1 76.83(18) 1_565 1_565 ?
F3 Rb1 S1 142.82(11) 2_557 1_565 ?
O3 Rb1 S1 24.76(19) 1_565 1_565 ?
F1 Rb1 S1 76.49(17) 1_565 1_565 ?
O1 S1 O2 117.6(8) . . ?
O1 S1 O3 109.4(6) . . ?
O2 S1 O3 108.5(5) . . ?
O1 S1 O4 109.4(6) . . ?
O2 S1 O4 107.2(6) . . ?
O3 S1 O4 103.8(8) . . ?
O1 S1 Rb1 50.0(4) . 1_545 ?
O2 S1 Rb1 142.3(5) . 1_545 ?
O3 S1 Rb1 60.5(4) . 1_545 ?
O4 S1 Rb1 110.4(4) . 1_545 ?
O1 S1 Rb2 81.4(4) . . ?
O2 S1 Rb2 90.4(4) . . ?
O3 S1 Rb2 148.8(6) . . ?
O4 S1 Rb2 45.7(5) . . ?
Rb1 S1 Rb2 117.49(6) 1_545 . ?
Sb1 F4 Rb2 118.8(4) . 1_565 ?
Sb1 F4 Rb1 113.2(3) . 2_546 ?
Rb2 F4 Rb1 109.6(3) 1_565 2_546 ?
Sb2 F3 Rb1 105.8(6) . . ?
Sb2 F3 Rb1 106.3(6) . 1_545 ?
Rb1 F3 Rb1 147.1(2) . 1_545 ?
Sb2 F3 Rb1 94.09(19) . 2_547 ?
Rb1 F3 Rb1 85.5(3) . 2_547 ?
Rb1 F3 Rb1 85.1(3) 1_545 2_547 ?
Sb2 F1 Rb2 140.8(5) . 1_556 ?
Sb2 F1 Rb1 101.6(4) . 2_547 ?
Rb2 F1 Rb1 110.0(2) 1_556 2_547 ?
Sb2 F1 Rb1 93.6(4) . 1_545 ?
Rb2 F1 Rb1 113.1(3) 1_556 1_545 ?
Rb1 F1 Rb1 81.7(3) 2_547 1_545 ?
Sb1 F5 Rb1 109.7(3) . 2_546 ?
Sb1 F5 Rb2 100.4(3) . . ?
Rb1 F5 Rb2 95.5(2) 2_546 . ?
Sb1 F6 Rb2 122.4(3) . . ?
Sb1 F6 Rb2 124.4(3) . 2_656 ?
Rb2 F6 Rb2 105.6(3) . 2_656 ?
Sb2 F2 Rb2 125.7(4) . 1_566 ?
Sb2 F2 Rb1 100.2(3) . 2_547 ?
Rb2 F2 Rb1 105.8(3) 1_566 2_547 ?
Sb2 F2 Rb1 105.1(3) . . ?
Rb2 F2 Rb1 121.5(3) 1_566 . ?
Rb1 F2 Rb1 89.9(3) 2_547 . ?
S1 O1 Sb1 138.2(6) . . ?
S1 O1 Rb1 108.0(5) . 1_545 ?
Sb1 O1 Rb1 113.4(3) . 1_545 ?
S1 O2 Sb2 117.1(5) . 2_647 ?
S1 O2 Rb2 133.4(5) . 2_656 ?
Sb2 O2 Rb2 109.1(3) 2_647 2_656 ?
S1 O4 Sb1 126.8(6) . 1_545 ?
S1 O4 Rb2 122.8(6) . 2_646 ?
Sb1 O4 Rb2 98.3(3) 1_545 2_646 ?
S1 O4 Rb2 113.8(6) . . ?
Sb1 O4 Rb2 93.5(3) 1_545 . ?
Rb2 O4 Rb2 93.5(3) 2_646 . ?
S1 O3 Sb2 151.6(7) . 1_545 ?
S1 O3 Rb1 94.7(5) . 1_545 ?
Sb2 O3 Rb1 90.3(3) 1_545 1_545 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         3.886
_refine_diff_density_min         -2.434
_refine_diff_density_rms         0.375
####################################################################### 
# 
# 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_1012_4_0m
_database_code_depnum_ccdc_archive 'CCDC 1906986'
_audit_update_record             
;
2019-03-30 deposited with the CCDC.	2019-09-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F6 K2 O4 S Sb2'
_chemical_formula_weight         531.76

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'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.1962(4)
_cell_length_b                   5.6523(3)
_cell_length_c                   19.2354(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.209(2)
_cell_angle_gamma                90
_cell_volume                     973.40(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7443
_cell_measurement_theta_min      7.527
_cell_measurement_theta_max      52.742

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.629
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    6.703
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12823
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         26.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1987
_reflns_number_gt                1787
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+0.9256P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1987
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0705
_refine_ls_wR_factor_gt          0.0666
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.82363(3) 0.26103(4) 0.72136(2) 0.00819(11) Uani 1 1 d . . . . .
Sb2 Sb 0.31451(3) 0.78202(5) 0.50037(2) 0.00918(11) Uani 1 1 d . . . . .
K1 K 0.63949(11) 0.74910(13) 0.82655(5) 0.0126(2) Uani 1 1 d . . . . .
K2 K 1.01873(11) 0.24770(14) 0.92575(5) 0.0135(2) Uani 1 1 d . . . . .
S1 S 0.63048(11) 0.73935(15) 0.62219(5) 0.0085(2) Uani 1 1 d . . . . .
F1 F 0.8624(3) 0.4739(4) 0.80384(11) 0.0165(5) Uani 1 1 d . . . . .
F2 F 0.9294(3) 0.0301(4) 0.79144(12) 0.0186(5) Uani 1 1 d . . . . .
F3 F 0.6470(2) 0.1549(4) 0.75095(12) 0.0149(5) Uani 1 1 d . . . . .
F4 F 0.2645(2) 0.5580(4) 0.56661(11) 0.0147(5) Uani 1 1 d . . . . .
F5 F 0.1080(3) 0.7131(4) 0.44596(13) 0.0180(5) Uani 1 1 d . . . . .
F6 F 0.2082(2) 1.0234(4) 0.54291(12) 0.0148(5) Uani 1 1 d . . . . .
O1 O 0.7634(3) 0.8914(6) 0.64463(15) 0.0206(7) Uani 1 1 d . . . . .
O2 O 0.4936(3) 0.8891(5) 0.60789(13) 0.0121(5) Uani 1 1 d . . . . .
O3 O 0.6391(3) 0.6206(6) 0.55520(14) 0.0225(7) Uani 1 1 d . . . . .
O4 O 0.6236(3) 0.5680(6) 0.67873(16) 0.0237(7) 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
Sb1 F3 1.935(2) . ?
Sb1 F1 1.958(2) . ?
Sb1 F2 1.967(2) . ?
Sb1 O4 2.525(3) . ?
Sb1 O1 2.545(3) 1_545 ?
Sb1 K2 3.9317(10) . ?
Sb1 K1 4.0173(9) . ?
Sb1 K1 4.1111(9) 1_545 ?
Sb1 K1 4.1472(10) 2_646 ?
Sb2 F4 1.925(2) . ?
Sb2 F6 1.963(2) . ?
Sb2 F5 1.987(2) . ?
Sb2 O2 2.408(3) . ?
Sb2 K2 3.6659(10) 2_656 ?
Sb2 K2 3.8394(9) 4_475 ?
Sb2 K2 4.0791(9) 4_465 ?
K1 F1 2.687(2) . ?
K1 F4 2.687(2) 2_656 ?
K1 F3 2.725(2) 1_565 ?
K1 F3 2.766(2) 2_656 ?
K1 O2 2.817(3) 2_646 ?
K1 F6 2.879(2) 2_646 ?
K1 O4 2.994(3) . ?
K1 O4 3.000(3) 2_656 ?
K1 F2 3.303(3) 1_565 ?
K1 Sb1 4.1110(9) 1_565 ?
K1 Sb1 4.1472(10) 2_656 ?
K2 F5 2.732(3) 4_666 ?
K2 F1 2.768(2) . ?
K2 F6 2.779(2) 2_646 ?
K2 O1 2.783(3) 2_746 ?
K2 F2 2.809(2) . ?
K2 F6 2.827(2) 4_676 ?
K2 F4 2.852(2) 2_646 ?
K2 F5 2.966(3) 2_646 ?
K2 F5 3.157(3) 4_676 ?
K2 O3 3.167(3) 2_746 ?
K2 S1 3.5523(14) 2_746 ?
K2 Sb2 3.6659(10) 2_646 ?
S1 O4 1.468(3) . ?
S1 O3 1.471(3) . ?
S1 O1 1.476(3) . ?
S1 O2 1.490(3) . ?
S1 K2 3.5523(14) 2_756 ?
F2 K1 3.303(3) 1_545 ?
F3 K1 2.725(2) 1_545 ?
F3 K1 2.766(2) 2_646 ?
F4 K1 2.687(2) 2_646 ?
F4 K2 2.852(2) 2_656 ?
F5 K2 2.732(3) 4_465 ?
F5 K2 2.966(3) 2_656 ?
F5 K2 3.157(3) 4_475 ?
F6 K2 2.779(2) 2_656 ?
F6 K2 2.827(2) 4_475 ?
F6 K1 2.879(2) 2_656 ?
O1 Sb1 2.545(3) 1_565 ?
O1 K2 2.783(3) 2_756 ?
O2 K1 2.817(3) 2_656 ?
O3 K2 3.167(3) 2_756 ?
O4 K1 3.000(3) 2_646 ?

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
F3 Sb1 F1 87.81(10) . . ?
F3 Sb1 F2 84.82(10) . . ?
F1 Sb1 F2 83.26(10) . . ?
F3 Sb1 O4 73.16(9) . . ?
F1 Sb1 O4 79.93(10) . . ?
F2 Sb1 O4 152.63(10) . . ?
F3 Sb1 O1 80.22(9) . 1_545 ?
F1 Sb1 O1 161.75(10) . 1_545 ?
F2 Sb1 O1 81.98(10) . 1_545 ?
O4 Sb1 O1 109.27(10) . 1_545 ?
F3 Sb1 K2 85.52(7) . . ?
F1 Sb1 K2 40.93(7) . . ?
F2 Sb1 K2 42.33(7) . . ?
O4 Sb1 K2 118.03(7) . . ?
O1 Sb1 K2 123.59(7) 1_545 . ?
F3 Sb1 K1 65.54(7) . . ?
F1 Sb1 K1 35.86(7) . . ?
F2 Sb1 K1 108.06(7) . . ?
O4 Sb1 K1 48.09(7) . . ?
O1 Sb1 K1 142.65(6) 1_545 . ?
K2 Sb1 K1 70.005(19) . . ?
F3 Sb1 K1 33.82(7) . 1_545 ?
F1 Sb1 K1 93.04(7) . 1_545 ?
F2 Sb1 K1 52.43(7) . 1_545 ?
O4 Sb1 K1 106.98(7) . 1_545 ?
O1 Sb1 K1 69.40(7) 1_545 1_545 ?
K2 Sb1 K1 68.868(19) . 1_545 ?
K1 Sb1 K1 88.11(2) . 1_545 ?
F3 Sb1 K1 34.09(7) . 2_646 ?
F1 Sb1 K1 100.23(7) . 2_646 ?
F2 Sb1 K1 117.61(7) . 2_646 ?
O4 Sb1 K1 45.91(7) . 2_646 ?
O1 Sb1 K1 77.38(6) 1_545 2_646 ?
K2 Sb1 K1 115.64(2) . 2_646 ?
K1 Sb1 K1 66.009(18) . 2_646 ?
K1 Sb1 K1 65.186(18) 1_545 2_646 ?
F4 Sb2 F6 87.95(10) . . ?
F4 Sb2 F5 82.85(10) . . ?
F6 Sb2 F5 81.28(10) . . ?
F4 Sb2 O2 79.45(9) . . ?
F6 Sb2 O2 77.02(9) . . ?
F5 Sb2 O2 152.33(10) . . ?
F4 Sb2 K2 50.31(7) . 2_656 ?
F6 Sb2 K2 48.31(7) . 2_656 ?
F5 Sb2 K2 53.88(8) . 2_656 ?
O2 Sb2 K2 98.55(6) . 2_656 ?
F4 Sb2 K2 116.55(7) . 4_475 ?
F6 Sb2 K2 45.31(7) . 4_475 ?
F5 Sb2 K2 55.14(7) . 4_475 ?
O2 Sb2 K2 115.73(7) . 4_475 ?
K2 Sb2 K2 66.30(2) 2_656 4_475 ?
F4 Sb2 K2 60.60(7) . 4_465 ?
F6 Sb2 K2 107.53(7) . 4_465 ?
F5 Sb2 K2 35.93(7) . 4_465 ?
O2 Sb2 K2 139.19(7) . 4_465 ?
K2 Sb2 K2 63.15(2) 2_656 4_465 ?
K2 Sb2 K2 91.04(2) 4_475 4_465 ?
F1 K1 F4 111.77(8) . 2_656 ?
F1 K1 F3 106.69(8) . 1_565 ?
F4 K1 F3 79.48(7) 2_656 1_565 ?
F1 K1 F3 117.97(7) . 2_656 ?
F4 K1 F3 130.02(7) 2_656 2_656 ?
F3 K1 F3 90.66(6) 1_565 2_656 ?
F1 K1 O2 94.61(8) . 2_646 ?
F4 K1 O2 103.14(8) 2_656 2_646 ?
F3 K1 O2 155.99(8) 1_565 2_646 ?
F3 K1 O2 69.18(7) 2_656 2_646 ?
F1 K1 F6 69.39(7) . 2_646 ?
F4 K1 F6 67.14(7) 2_656 2_646 ?
F3 K1 F6 140.52(7) 1_565 2_646 ?
F3 K1 F6 126.76(7) 2_656 2_646 ?
O2 K1 F6 57.59(7) 2_646 2_646 ?
F1 K1 O4 61.39(7) . . ?
F4 K1 O4 152.20(8) 2_656 . ?
F3 K1 O4 77.45(8) 1_565 . ?
F3 K1 O4 65.71(7) 2_656 . ?
O2 K1 O4 104.26(8) 2_646 . ?
F6 K1 O4 125.82(8) 2_646 . ?
F1 K1 O4 168.96(8) . 2_656 ?
F4 K1 O4 75.94(7) 2_656 2_656 ?
F3 K1 O4 66.10(8) 1_565 2_656 ?
F3 K1 O4 55.66(7) 2_656 2_656 ?
O2 K1 O4 91.12(9) 2_646 2_656 ?
F6 K1 O4 121.58(8) 2_646 2_656 ?
O4 K1 O4 108.02(7) . 2_656 ?
F1 K1 F2 64.13(7) . 1_565 ?
F4 K1 F2 72.82(7) 2_656 1_565 ?
F3 K1 F2 50.67(6) 1_565 1_565 ?
F3 K1 F2 134.13(7) 2_656 1_565 ?
O2 K1 F2 153.19(7) 2_646 1_565 ?
F6 K1 F2 97.86(6) 2_646 1_565 ?
O4 K1 F2 80.60(7) . 1_565 ?
O4 K1 F2 112.75(8) 2_656 1_565 ?
F1 K1 Sb1 25.27(5) . . ?
F4 K1 Sb1 136.78(6) 2_656 . ?
F3 K1 Sb1 104.14(5) 1_565 . ?
F3 K1 Sb1 93.19(5) 2_656 . ?
O2 K1 Sb1 90.33(6) 2_646 . ?
F6 K1 Sb1 87.59(5) 2_646 . ?
O4 K1 Sb1 38.88(5) . . ?
O4 K1 Sb1 145.59(6) 2_656 . ?
F2 K1 Sb1 76.96(5) 1_565 . ?
F1 K1 Sb1 84.95(6) . 1_565 ?
F4 K1 Sb1 79.57(5) 2_656 1_565 ?
F3 K1 Sb1 23.28(5) 1_565 1_565 ?
F3 K1 Sb1 108.60(6) 2_656 1_565 ?
O2 K1 Sb1 177.21(6) 2_646 1_565 ?
F6 K1 Sb1 124.62(5) 2_646 1_565 ?
O4 K1 Sb1 73.11(6) . 1_565 ?
O4 K1 Sb1 88.87(6) 2_656 1_565 ?
F2 K1 Sb1 28.17(4) 1_565 1_565 ?
Sb1 K1 Sb1 88.11(2) . 1_565 ?
F1 K1 Sb1 139.12(6) . 2_656 ?
F4 K1 Sb1 107.49(5) 2_656 2_656 ?
F3 K1 Sb1 91.01(5) 1_565 2_656 ?
F3 K1 Sb1 23.09(5) 2_656 2_656 ?
O2 K1 Sb1 65.29(6) 2_646 2_656 ?
F6 K1 Sb1 118.12(5) 2_646 2_656 ?
O4 K1 Sb1 88.27(6) . 2_656 ?
O4 K1 Sb1 37.19(6) 2_656 2_656 ?
F2 K1 Sb1 141.51(5) 1_565 2_656 ?
Sb1 K1 Sb1 115.40(2) . 2_656 ?
Sb1 K1 Sb1 113.38(2) 1_565 2_656 ?
F5 K2 F1 129.95(8) 4_666 . ?
F5 K2 F6 136.04(8) 4_666 2_646 ?
F1 K2 F6 69.77(7) . 2_646 ?
F5 K2 O1 96.96(9) 4_666 2_746 ?
F1 K2 O1 75.25(8) . 2_746 ?
F6 K2 O1 126.99(8) 2_646 2_746 ?
F5 K2 F2 74.25(7) 4_666 . ?
F1 K2 F2 55.74(7) . . ?
F6 K2 F2 111.65(7) 2_646 . ?
O1 K2 F2 76.83(9) 2_746 . ?
F5 K2 F6 102.27(8) 4_666 4_676 ?
F1 K2 F6 124.75(7) . 4_676 ?
F6 K2 F6 85.80(7) 2_646 4_676 ?
O1 K2 F6 82.72(8) 2_746 4_676 ?
F2 K2 F6 158.56(8) . 4_676 ?
F5 K2 F4 83.24(8) 4_666 2_646 ?
F1 K2 F4 85.05(7) . 2_646 ?
F6 K2 F4 57.29(7) 2_646 2_646 ?
O1 K2 F4 154.48(8) 2_746 2_646 ?
F2 K2 F4 78.71(7) . 2_646 ?
F6 K2 F4 122.32(7) 4_676 2_646 ?
F5 K2 F5 88.91(8) 4_666 2_646 ?
F1 K2 F5 120.57(7) . 2_646 ?
F6 K2 F5 53.08(7) 2_646 2_646 ?
O1 K2 F5 152.51(9) 2_746 2_646 ?
F2 K2 F5 130.41(8) . 2_646 ?
F6 K2 F5 69.80(7) 4_676 2_646 ?
F4 K2 F5 52.79(6) 2_646 2_646 ?
F5 K2 F5 147.32(10) 4_666 4_676 ?
F1 K2 F5 74.24(7) . 4_676 ?
F6 K2 F5 67.59(7) 2_646 4_676 ?
O1 K2 F5 65.32(9) 2_746 4_676 ?
F2 K2 F5 123.31(7) . 4_676 ?
F6 K2 F5 50.55(7) 4_676 4_676 ?
F4 K2 F5 124.85(7) 2_646 4_676 ?
F5 K2 F5 95.83(7) 2_646 4_676 ?
F5 K2 O3 60.59(8) 4_666 2_746 ?
F1 K2 O3 120.86(7) . 2_746 ?
F6 K2 O3 151.38(8) 2_646 2_746 ?
O1 K2 O3 46.82(8) 2_746 2_746 ?
F2 K2 O3 94.65(8) . 2_746 ?
F6 K2 O3 66.20(7) 4_676 2_746 ?
F4 K2 O3 143.52(8) 2_646 2_746 ?
F5 K2 O3 117.23(7) 2_646 2_746 ?
F5 K2 O3 88.93(8) 4_676 2_746 ?
F5 K2 S1 76.30(6) 4_666 2_746 ?
F1 K2 S1 96.48(6) . 2_746 ?
F6 K2 S1 146.65(6) 2_646 2_746 ?
O1 K2 S1 23.11(6) 2_746 2_746 ?
F2 K2 S1 81.23(6) . 2_746 ?
F6 K2 S1 77.43(5) 4_676 2_746 ?
F4 K2 S1 154.53(6) 2_646 2_746 ?
F5 K2 S1 140.15(6) 2_646 2_746 ?
F5 K2 S1 79.57(5) 4_676 2_746 ?
O3 K2 S1 24.44(5) 2_746 2_746 ?
F5 K2 Sb2 104.23(6) 4_666 2_646 ?
F1 K2 Sb2 89.18(5) . 2_646 ?
F6 K2 Sb2 31.84(5) 2_646 2_646 ?
O1 K2 Sb2 158.68(7) 2_746 2_646 ?
F2 K2 Sb2 106.56(6) . 2_646 ?
F6 K2 Sb2 94.83(5) 4_676 2_646 ?
F4 K2 Sb2 31.30(4) 2_646 2_646 ?
F5 K2 Sb2 32.75(5) 2_646 2_646 ?
F5 K2 Sb2 96.77(5) 4_676 2_646 ?
O3 K2 Sb2 149.75(6) 2_746 2_646 ?
S1 K2 Sb2 172.10(3) 2_746 2_646 ?
O4 S1 O3 111.58(19) . . ?
O4 S1 O1 109.90(18) . . ?
O3 S1 O1 108.37(18) . . ?
O4 S1 O2 109.52(16) . . ?
O3 S1 O2 108.05(16) . . ?
O1 S1 O2 109.38(17) . . ?
O4 S1 K2 113.34(12) . 2_756 ?
O3 S1 K2 62.93(13) . 2_756 ?
O1 S1 K2 47.73(11) . 2_756 ?
O2 S1 K2 136.37(11) . 2_756 ?
Sb1 F1 K1 118.88(10) . . ?
Sb1 F1 K2 111.45(10) . . ?
K1 F1 K2 113.43(8) . . ?
Sb1 F2 K2 109.54(10) . . ?
Sb1 F2 K1 99.40(9) . 1_545 ?
K2 F2 K1 95.89(7) . 1_545 ?
Sb1 F3 K1 122.89(10) . 1_545 ?
Sb1 F3 K1 122.82(10) . 2_646 ?
K1 F3 K1 108.21(8) 1_545 2_646 ?
Sb2 F4 K1 147.90(11) . 2_646 ?
Sb2 F4 K2 98.39(9) . 2_656 ?
K1 F4 K2 110.44(8) 2_646 2_656 ?
Sb2 F5 K2 118.81(11) . 4_465 ?
Sb2 F5 K2 93.37(9) . 2_656 ?
K2 F5 K2 91.09(8) 4_465 2_656 ?
Sb2 F5 K2 93.78(9) . 4_475 ?
K2 F5 K2 147.32(10) 4_465 4_475 ?
K2 F5 K2 84.17(7) 2_656 4_475 ?
Sb2 F6 K2 99.84(9) . 2_656 ?
Sb2 F6 K2 105.11(9) . 4_475 ?
K2 F6 K2 94.19(7) 2_656 4_475 ?
Sb2 F6 K1 118.82(10) . 2_656 ?
K2 F6 K1 107.41(8) 2_656 2_656 ?
K2 F6 K1 125.51(8) 4_475 2_656 ?
S1 O1 Sb1 134.71(16) . 1_565 ?
S1 O1 K2 109.16(15) . 2_756 ?
Sb1 O1 K2 115.86(10) 1_565 2_756 ?
S1 O2 Sb2 113.52(14) . . ?
S1 O2 K1 139.75(15) . 2_656 ?
Sb2 O2 K1 106.51(9) . 2_656 ?
S1 O3 K2 92.63(13) . 2_756 ?
S1 O4 Sb1 122.84(16) . . ?
S1 O4 K1 118.48(18) . . ?
Sb1 O4 K1 93.02(9) . . ?
S1 O4 K1 122.82(16) . 2_646 ?
Sb1 O4 K1 96.90(10) . 2_646 ?
K1 O4 K1 95.83(8) . 2_646 ?

_refine_diff_density_max         0.675
_refine_diff_density_min         -2.234
_refine_diff_density_rms         0.332



