# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2033307'
_audit_update_record             
;
2020-09-22 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'F4 K4 O11 P2 S2'
_chemical_formula_weight         534.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.0000(10)
_cell_length_b                   7.5430(10)
_cell_length_c                   19.01000(10)
_cell_angle_alpha                90
_cell_angle_beta                 130.0700(10)
_cell_angle_gamma                90
_cell_volume                     1426.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    576
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      23.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.489
_exptl_crystal_F_000             1048
_exptl_transmission_factor_min   0.5987
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    1.864
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4136
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.800
_diffrn_reflns_theta_max         27.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1584
_reflns_number_gt                1027
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)] 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     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0035(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1584
_refine_ls_number_parameters     106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.000
_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
K1 K 0.29820(9) 0.33627(13) 0.18723(6) 0.0367(3) Uani 1 1 d . . . . .
K2 K 0.41297(9) 0.62899(13) 0.04110(7) 0.0345(3) Uani 1 1 d . . . . .
S1 S 0.14140(11) 0.30207(14) 0.29434(7) 0.0281(3) Uani 1 1 d . . . . .
P1 P 0.44649(11) 0.18274(15) 0.06948(7) 0.0261(3) Uani 1 1 d . . . . .
O1 O 0.4222(3) 0.2691(4) -0.00763(18) 0.0360(8) Uani 1 1 d . . . . .
O2 O 0.4598(3) 0.2866(4) 0.13868(19) 0.0374(8) Uani 1 1 d . . . . .
O3 O 0.2284(3) 0.4602(4) 0.3249(2) 0.0413(8) Uani 1 1 d . . . . .
O4 O 0.1241(3) 0.2067(4) 0.22121(19) 0.0412(8) Uani 1 1 d . . . . .
O5 O 0.1807(3) 0.1957(4) 0.37166(19) 0.0438(9) Uani 1 1 d . . . . .
O6 O 0.000000 0.4000(5) 0.250000 0.0275(10) Uani 1 2 d S T P . .
F1 F 0.3438(3) 0.0366(4) 0.03507(18) 0.0604(9) Uani 1 1 d . . . . .
F2 F 0.5724(3) 0.0658(4) 0.11734(19) 0.0624(9) 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
K1 O2 2.754(3) 2_655 ?
K1 O2 2.810(3) . ?
K1 O1 2.811(3) 7 ?
K1 O3 2.849(3) 4_545 ?
K1 F2 2.892(3) 3_455 ?
K1 O4 2.894(3) . ?
K1 O5 3.013(3) 4 ?
K1 O4 3.097(3) 4 ?
K1 O3 3.408(3) . ?
K1 S1 3.5679(15) 4 ?
K1 S1 3.7029(14) . ?
K1 P1 3.7375(14) 7 ?
K2 O5 2.661(3) 4 ?
K2 O1 2.710(3) 5_665 ?
K2 O4 2.739(3) 3 ?
K2 O1 2.895(3) . ?
K2 F1 2.929(3) 7 ?
K2 O5 2.953(3) 6_565 ?
K2 O2 3.004(3) . ?
K2 F1 3.185(3) 1_565 ?
K2 O3 3.225(3) 6_565 ?
K2 P1 3.3924(15) . ?
K2 S1 3.6631(14) 6_565 ?
K2 P1 3.8366(15) 5_665 ?
S1 O4 1.449(3) . ?
S1 O5 1.449(3) . ?
S1 O3 1.481(3) . ?
S1 O6 1.6250(19) . ?
P1 O1 1.441(3) . ?
P1 O2 1.443(3) . ?
P1 F1 1.517(3) . ?
P1 F2 1.538(3) . ?

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
O2 K1 O2 81.91(9) 2_655 . ?
O2 K1 O1 154.64(9) 2_655 7 ?
O2 K1 O1 87.50(8) . 7 ?
O2 K1 O3 86.98(8) 2_655 4_545 ?
O2 K1 O3 85.29(9) . 4_545 ?
O1 K1 O3 69.16(8) 7 4_545 ?
O2 K1 F2 132.08(9) 2_655 3_455 ?
O2 K1 F2 132.94(9) . 3_455 ?
O1 K1 F2 70.84(8) 7 3_455 ?
O3 K1 F2 121.65(9) 4_545 3_455 ?
O2 K1 O4 97.96(8) 2_655 . ?
O2 K1 O4 152.29(9) . . ?
O1 K1 O4 80.99(8) 7 . ?
O3 K1 O4 67.08(8) 4_545 . ?
F2 K1 O4 66.19(8) 3_455 . ?
O2 K1 O5 105.18(8) 2_655 4 ?
O2 K1 O5 74.44(8) . 4 ?
O1 K1 O5 93.94(8) 7 4 ?
O3 K1 O5 154.32(9) 4_545 4 ?
F2 K1 O5 66.35(8) 3_455 4 ?
O4 K1 O5 131.17(8) . 4 ?
O2 K1 O4 74.95(8) 2_655 4 ?
O2 K1 O4 105.22(8) . 4 ?
O1 K1 O4 130.27(8) 7 4 ?
O3 K1 O4 157.29(8) 4_545 4 ?
F2 K1 O4 65.50(8) 3_455 4 ?
O4 K1 O4 101.43(6) . 4 ?
O5 K1 O4 47.33(7) 4 4 ?
O2 K1 O3 77.14(8) 2_655 . ?
O2 K1 O3 156.04(8) . . ?
O1 K1 O3 116.32(8) 7 . ?
O3 K1 O3 104.90(7) 4_545 . ?
F2 K1 O3 59.66(7) 3_455 . ?
O4 K1 O3 44.59(7) . . ?
O5 K1 O3 99.88(7) 4 . ?
O4 K1 O3 58.16(7) 4 . ?
O2 K1 S1 90.40(7) 2_655 4 ?
O2 K1 S1 89.99(6) . 4 ?
O1 K1 S1 112.68(7) 7 4 ?
O3 K1 S1 174.88(7) 4_545 4 ?
F2 K1 S1 63.23(6) 3_455 4 ?
O4 K1 S1 117.70(6) . 4 ?
O5 K1 S1 23.55(5) 4 4 ?
O4 K1 S1 23.78(5) 4 4 ?
O3 K1 S1 78.75(5) . 4 ?
O2 K1 S1 86.40(6) 2_655 . ?
O2 K1 S1 164.49(7) . . ?
O1 K1 S1 99.01(6) 7 . ?
O3 K1 S1 83.94(6) 4_545 . ?
F2 K1 S1 62.54(6) 3_455 . ?
O4 K1 S1 21.15(6) . . ?
O5 K1 S1 118.76(6) 4 . ?
O4 K1 S1 81.35(6) 4 . ?
O3 K1 S1 23.57(5) . . ?
S1 K1 S1 100.30(3) 4 . ?
O2 K1 P1 156.56(7) 2_655 7 ?
O2 K1 P1 75.76(6) . 7 ?
O1 K1 P1 19.62(6) 7 7 ?
O3 K1 P1 84.20(7) 4_545 7 ?
F2 K1 P1 70.37(6) 3_455 7 ?
O4 K1 P1 98.51(6) . 7 ?
O5 K1 P1 75.75(6) 4 7 ?
O4 K1 P1 117.64(6) 4 7 ?
O3 K1 P1 126.15(5) . 7 ?
S1 K1 P1 96.58(3) 4 7 ?
S1 K1 P1 114.09(3) . 7 ?
O5 K2 O1 147.21(9) 4 5_665 ?
O5 K2 O4 70.91(9) 4 3 ?
O1 K2 O4 85.71(9) 5_665 3 ?
O5 K2 O1 120.43(9) 4 . ?
O1 K2 O1 89.36(8) 5_665 . ?
O4 K2 O1 112.71(9) 3 . ?
O5 K2 F1 63.64(8) 4 7 ?
O1 K2 F1 145.77(9) 5_665 7 ?
O4 K2 F1 127.99(9) 3 7 ?
O1 K2 F1 73.19(8) . 7 ?
O5 K2 O5 92.19(9) 4 6_565 ?
O1 K2 O5 91.43(8) 5_665 6_565 ?
O4 K2 O5 140.00(9) 3 6_565 ?
O1 K2 O5 107.13(8) . 6_565 ?
F1 K2 O5 67.16(8) 7 6_565 ?
O5 K2 O2 76.70(9) 4 . ?
O1 K2 O2 120.82(8) 5_665 . ?
O4 K2 O2 76.73(9) 3 . ?
O1 K2 O2 50.07(8) . . ?
F1 K2 O2 69.63(8) 7 . ?
O5 K2 O2 135.78(8) 6_565 . ?
O5 K2 F1 66.93(8) 4 1_565 ?
O1 K2 F1 88.02(8) 5_665 1_565 ?
O4 K2 F1 82.58(8) 3 1_565 ?
O1 K2 F1 164.24(8) . 1_565 ?
F1 K2 F1 100.87(7) 7 1_565 ?
O5 K2 F1 57.43(7) 6_565 1_565 ?
O2 K2 F1 142.41(8) . 1_565 ?
O5 K2 O3 124.73(8) 4 6_565 ?
O1 K2 O3 79.18(8) 5_665 6_565 ?
O4 K2 O3 164.23(8) 3 6_565 ?
O1 K2 O3 63.05(7) . 6_565 ?
F1 K2 O3 66.71(7) 7 6_565 ?
O5 K2 O3 45.89(7) 6_565 6_565 ?
O2 K2 O3 107.23(8) . 6_565 ?
F1 K2 O3 101.20(7) 1_565 6_565 ?
O5 K2 P1 98.75(7) 4 . ?
O1 K2 P1 106.18(7) 5_665 . ?
O4 K2 P1 95.21(7) 3 . ?
O1 K2 P1 24.93(5) . . ?
F1 K2 P1 69.16(6) 7 . ?
O5 K2 P1 123.65(7) 6_565 . ?
O2 K2 P1 25.14(5) . . ?
F1 K2 P1 165.48(6) 1_565 . ?
O3 K2 P1 84.82(6) 6_565 . ?
O5 K2 S1 108.71(7) 4 6_565 ?
O1 K2 S1 85.12(6) 5_665 6_565 ?
O4 K2 S1 159.18(7) 3 6_565 ?
O1 K2 S1 85.85(6) . 6_565 ?
F1 K2 S1 64.87(6) 7 6_565 ?
O5 K2 S1 22.13(5) 6_565 6_565 ?
O2 K2 S1 123.91(6) . 6_565 ?
F1 K2 S1 78.45(5) 1_565 6_565 ?
O3 K2 S1 23.75(5) 6_565 6_565 ?
P1 K2 S1 105.29(3) . 6_565 ?
O5 K2 P1 147.30(8) 4 5_665 ?
O1 K2 P1 16.02(6) 5_665 5_665 ?
O4 K2 P1 99.10(7) 3 5_665 ?
O1 K2 P1 92.25(6) . 5_665 ?
F1 K2 P1 132.86(6) 7 5_665 ?
O5 K2 P1 75.52(6) 6_565 5_665 ?
O2 K2 P1 132.68(6) . 5_665 ?
F1 K2 P1 81.13(5) 1_565 5_665 ?
O3 K2 P1 66.75(6) 6_565 5_665 ?
P1 K2 P1 113.37(3) . 5_665 ?
S1 K2 P1 69.64(3) 6_565 5_665 ?
O4 S1 O5 115.75(19) . . ?
O4 S1 O3 112.62(18) . . ?
O5 S1 O3 111.48(18) . . ?
O4 S1 O6 107.65(13) . . ?
O5 S1 O6 108.66(14) . . ?
O3 S1 O6 99.22(16) . . ?
O4 S1 K1 59.58(13) . 4_545 ?
O5 S1 K1 56.19(13) . 4_545 ?
O3 S1 K1 133.68(12) . 4_545 ?
O6 S1 K1 127.06(12) . 4_545 ?
O4 S1 K2 136.53(12) . 6_566 ?
O5 S1 K2 50.18(13) . 6_566 ?
O3 S1 K2 61.30(12) . 6_566 ?
O6 S1 K2 115.82(7) . 6_566 ?
K1 S1 K2 92.54(3) 4_545 6_566 ?
O4 S1 K1 46.14(12) . . ?
O5 S1 K1 129.61(12) . . ?
O3 S1 K1 66.95(12) . . ?
O6 S1 K1 121.50(7) . . ?
K1 S1 K1 87.62(3) 4_545 . ?
K2 S1 K1 106.05(3) 6_566 . ?
O1 P1 O2 120.06(18) . . ?
O1 P1 F1 109.52(17) . . ?
O2 P1 F1 110.08(17) . . ?
O1 P1 F2 108.30(17) . . ?
O2 P1 F2 108.35(17) . . ?
F1 P1 F2 98.30(17) . . ?
O1 P1 K2 57.86(12) . . ?
O2 P1 K2 62.22(12) . . ?
F1 P1 K2 131.69(12) . . ?
F2 P1 K2 129.92(12) . . ?
O1 P1 K1 40.91(11) . 7 ?
O2 P1 K1 135.48(13) . 7 ?
F1 P1 K1 68.65(11) . 7 ?
F2 P1 K1 115.94(12) . 7 ?
K2 P1 K1 85.19(3) . 7 ?
O1 P1 K1 123.83(12) . 2_655 ?
O2 P1 K1 38.21(11) . 2_655 ?
F1 P1 K1 126.34(11) . 2_655 ?
F2 P1 K1 71.74(11) . 2_655 ?
K2 P1 K1 79.07(3) . 2_655 ?
K1 P1 K1 163.44(3) 7 2_655 ?
O1 P1 K2 31.26(11) . 5_665 ?
O2 P1 K2 118.61(12) . 5_665 ?
F1 P1 K2 129.05(11) . 5_665 ?
F2 P1 K2 80.55(11) . 5_665 ?
K2 P1 K2 66.63(3) . 5_665 ?
K1 P1 K2 66.67(3) 7 5_665 ?
K1 P1 K2 101.92(3) 2_655 5_665 ?
P1 O1 K2 132.72(16) . 5_665 ?
P1 O1 K1 119.47(15) . 7 ?
K2 O1 K1 97.86(9) 5_665 7 ?
P1 O1 K2 97.21(14) . . ?
K2 O1 K2 90.64(8) 5_665 . ?
K1 O1 K2 115.72(9) 7 . ?
P1 O2 K1 122.88(15) . 2_655 ?
P1 O2 K1 134.08(16) . . ?
K1 O2 K1 95.99(9) 2_655 . ?
P1 O2 K2 92.64(13) . . ?
K1 O2 K2 104.22(9) 2_655 . ?
K1 O2 K2 101.02(9) . . ?
S1 O3 K1 138.43(16) . 4 ?
S1 O3 K2 94.95(14) . 6_566 ?
K1 O3 K2 105.25(9) 4 6_566 ?
S1 O3 K1 89.47(13) . . ?
K1 O3 K1 106.81(9) 4 . ?
K2 O3 K1 125.03(9) 6_566 . ?
S1 O4 K2 135.85(16) . 3_445 ?
S1 O4 K1 112.70(15) . . ?
K2 O4 K1 95.26(9) 3_445 . ?
S1 O4 K1 96.64(14) . 4_545 ?
K2 O4 K1 102.20(9) 3_445 4_545 ?
K1 O4 K1 114.28(9) . 4_545 ?
S1 O5 K2 137.16(16) . 4_545 ?
S1 O5 K2 107.69(16) . 6_566 ?
K2 O5 K2 87.81(9) 4_545 6_566 ?
S1 O5 K1 100.26(15) . 4_545 ?
K2 O5 K1 104.41(10) 4_545 4_545 ?
K2 O5 K1 122.30(9) 6_566 4_545 ?
S1 O6 S1 125.9(2) . 2 ?
P1 F1 K2 158.41(17) . 7 ?
P1 F1 K2 122.43(15) . 1_545 ?
K2 F1 K2 79.13(7) 7 1_545 ?
P1 F2 K1 173.67(17) . 3_545 ?

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
O2 P1 O1 K2 96.5(2) . . . 5_665 ?
F1 P1 O1 K2 -134.8(2) . . . 5_665 ?
F2 P1 O1 K2 -28.6(3) . . . 5_665 ?
K2 P1 O1 K2 97.6(2) . . . 5_665 ?
K1 P1 O1 K2 -137.4(3) 7 . . 5_665 ?
K1 P1 O1 K2 51.3(3) 2_655 . . 5_665 ?
O2 P1 O1 K1 -126.15(18) . . . 7 ?
F1 P1 O1 K1 2.6(2) . . . 7 ?
F2 P1 O1 K1 108.79(17) . . . 7 ?
K2 P1 O1 K1 -125.03(18) . . . 7 ?
K1 P1 O1 K1 -171.33(7) 2_655 . . 7 ?
K2 P1 O1 K1 137.4(3) 5_665 . . 7 ?
O2 P1 O1 K2 -1.13(19) . . . . ?
F1 P1 O1 K2 127.64(14) . . . . ?
F2 P1 O1 K2 -126.19(14) . . . . ?
K1 P1 O1 K2 125.03(18) 7 . . . ?
K1 P1 O1 K2 -46.30(14) 2_655 . . . ?
K2 P1 O1 K2 -97.6(2) 5_665 . . . ?
O1 P1 O2 K1 -107.7(2) . . . 2_655 ?
F1 P1 O2 K1 123.74(18) . . . 2_655 ?
F2 P1 O2 K1 17.3(2) . . . 2_655 ?
K2 P1 O2 K1 -108.82(17) . . . 2_655 ?
K1 P1 O2 K1 -156.69(8) 7 . . 2_655 ?
K2 P1 O2 K1 -71.78(18) 5_665 . . 2_655 ?
O1 P1 O2 K1 109.2(2) . . . . ?
F1 P1 O2 K1 -19.3(3) . . . . ?
F2 P1 O2 K1 -125.8(2) . . . . ?
K2 P1 O2 K1 108.1(2) . . . . ?
K1 P1 O2 K1 60.3(3) 7 . . . ?
K1 P1 O2 K1 -143.1(3) 2_655 . . . ?
K2 P1 O2 K1 145.16(15) 5_665 . . . ?
O1 P1 O2 K2 1.08(19) . . . . ?
F1 P1 O2 K2 -127.43(14) . . . . ?
F2 P1 O2 K2 126.11(13) . . . . ?
K1 P1 O2 K2 -47.87(17) 7 . . . ?
K1 P1 O2 K2 108.82(17) 2_655 . . . ?
K2 P1 O2 K2 37.04(12) 5_665 . . . ?
O4 S1 O3 K1 108.4(3) . . . 4 ?
O5 S1 O3 K1 -119.6(2) . . . 4 ?
O6 S1 O3 K1 -5.2(3) . . . 4 ?
K1 S1 O3 K1 177.23(12) 4_545 . . 4 ?
K2 S1 O3 K1 -119.7(3) 6_566 . . 4 ?
K1 S1 O3 K1 115.2(3) . . . 4 ?
O4 S1 O3 K2 -131.93(15) . . . 6_566 ?
O5 S1 O3 K2 0.12(17) . . . 6_566 ?
O6 S1 O3 K2 114.47(7) . . . 6_566 ?
K1 S1 O3 K2 -63.07(16) 4_545 . . 6_566 ?
K1 S1 O3 K2 -125.12(10) . . . 6_566 ?
O4 S1 O3 K1 -6.81(16) . . . . ?
O5 S1 O3 K1 125.25(14) . . . . ?
O6 S1 O3 K1 -120.41(6) . . . . ?
K1 S1 O3 K1 62.05(16) 4_545 . . . ?
K2 S1 O3 K1 125.12(10) 6_566 . . . ?
O5 S1 O4 K2 113.8(2) . . . 3_445 ?
O3 S1 O4 K2 -116.3(2) . . . 3_445 ?
O6 S1 O4 K2 -8.0(3) . . . 3_445 ?
K1 S1 O4 K2 115.2(3) 4_545 . . 3_445 ?
K2 S1 O4 K2 172.15(10) 6_566 . . 3_445 ?
K1 S1 O4 K2 -125.0(3) . . . 3_445 ?
O5 S1 O4 K1 -121.20(17) . . . . ?
O3 S1 O4 K1 8.7(2) . . . . ?
O6 S1 O4 K1 117.04(15) . . . . ?
K1 S1 O4 K1 -119.83(15) 4_545 . . . ?
K2 S1 O4 K1 -62.8(2) 6_566 . . . ?
O5 S1 O4 K1 -1.37(19) . . . 4_545 ?
O3 S1 O4 K1 128.53(15) . . . 4_545 ?
O6 S1 O4 K1 -123.13(13) . . . 4_545 ?
K2 S1 O4 K1 56.98(19) 6_566 . . 4_545 ?
K1 S1 O4 K1 119.83(15) . . . 4_545 ?
O4 S1 O5 K2 -123.1(3) . . . 4_545 ?
O3 S1 O5 K2 106.4(3) . . . 4_545 ?
O6 S1 O5 K2 -1.9(3) . . . 4_545 ?
K1 S1 O5 K2 -124.6(3) 4_545 . . 4_545 ?
K2 S1 O5 K2 106.6(3) 6_566 . . 4_545 ?
K1 S1 O5 K2 -176.31(14) . . . 4_545 ?
O4 S1 O5 K2 130.31(16) . . . 6_566 ?
O3 S1 O5 K2 -0.1(2) . . . 6_566 ?
O6 S1 O5 K2 -108.48(14) . . . 6_566 ?
K1 S1 O5 K2 128.88(15) 4_545 . . 6_566 ?
K1 S1 O5 K2 77.13(18) . . . 6_566 ?
O4 S1 O5 K1 1.42(19) . . . 4_545 ?
O3 S1 O5 K1 -129.02(15) . . . 4_545 ?
O6 S1 O5 K1 122.64(13) . . . 4_545 ?
K2 S1 O5 K1 -128.88(15) 6_566 . . 4_545 ?
K1 S1 O5 K1 -51.75(18) . . . 4_545 ?
O4 S1 O6 S1 64.99(14) . . . 2 ?
O5 S1 O6 S1 -61.07(15) . . . 2 ?
O3 S1 O6 S1 -177.58(13) . . . 2 ?
K1 S1 O6 S1 0.19(4) 4_545 . . 2 ?
K2 S1 O6 S1 -115.09(7) 6_566 . . 2 ?
K1 S1 O6 S1 113.86(8) . . . 2 ?
O1 P1 F1 K2 -81.0(4) . . . 7 ?
O2 P1 F1 K2 53.1(5) . . . 7 ?
F2 P1 F1 K2 166.2(4) . . . 7 ?
K2 P1 F1 K2 -17.1(5) . . . 7 ?
K1 P1 F1 K2 -79.1(4) 7 . . 7 ?
K1 P1 F1 K2 92.8(4) 2_655 . . 7 ?
K2 P1 F1 K2 -109.3(4) 5_665 . . 7 ?
O1 P1 F1 K2 102.04(18) . . . 1_545 ?
O2 P1 F1 K2 -123.89(17) . . . 1_545 ?
F2 P1 F1 K2 -10.81(18) . . . 1_545 ?
K2 P1 F1 K2 165.93(7) . . . 1_545 ?
K1 P1 F1 K2 103.88(14) 7 . . 1_545 ?
K1 P1 F1 K2 -84.21(16) 2_655 . . 1_545 ?
K2 P1 F1 K2 73.72(18) 5_665 . . 1_545 ?

_refine_diff_density_max         0.527
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.124

