# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
# 
#######################################################################

data_x1
_database_code_depnum_ccdc_archive 'CCDC 2119928'
loop_
_audit_author_name
_audit_author_address
'Jian Wang'
;Wichita State University
United States of America
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba K2 P2 S6'
_chemical_formula_weight         469.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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'

_cell_length_a                   12.3592(13)
_cell_length_b                   14.4324(14)
_cell_length_c                   6.7939(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1211.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    446(2)
_cell_measurement_reflns_used    1731
_cell_measurement_theta_min      2.823
_cell_measurement_theta_max      23.214

_exptl_crystal_description       Chunk
_exptl_crystal_colour            Translucent
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.575
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.203
_shelx_estimated_absorpt_T_min   0.102
_shelx_estimated_absorpt_T_max   0.213
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.096
_exptl_absorpt_correction_T_max  0.159
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      446(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'profile data from ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13922
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.823
_diffrn_reflns_theta_max         23.214
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.796
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.796
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.792
_reflns_number_total             1731
_reflns_number_gt                1381
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.821
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    0.786

_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       'SMART V5.625 (Bruker, 2000)'
_computing_cell_refinement       'SMART V5.625 (Bruker, 2000)'
_computing_data_reduction        'SAINT V6.32 (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0328P)²+11.9508P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.57(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1731
_refine_ls_number_parameters     81
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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 0.015(2) 0.6540(17) 0.024(7) 0.0199(10) Uani 0.124(6) 1 d . . P . .
K2 K 0.2015(3) 0.2821(2) 0.504(2) 0.0199(10) Uani 0.876(6) 1 d . . P . .
K3 K 0.4781(3) 0.1380(2) 0.021(2) 0.0365(17) Uani 1 1 d . . . . .
Ba1 Ba 0.11374(7) 0.03761(5) 0.0054(8) 0.0123(3) Uani 1 1 d . . . . .
P1 P 0.2475(3) 0.4790(2) -0.0019(18) 0.0084(5) Uani 1 1 d . . . . .
P2 P 0.3281(3) 0.3413(2) 0.001(2) 0.0084(5) Uani 1 1 d . . . . .
S1 S 0.0787(12) 0.8405(9) 0.2649(12) 0.0195(14) Uani 1 1 d . . . . .
S2 S 0.1269(3) 0.0685(2) 0.5210(12) 0.0084(5) Uani 1 1 d . . . . .
S3 S 0.1607(14) 0.4862(10) 0.7575(14) 0.0247(16) Uani 1 1 d . . . . .
S4 S 0.1629(12) 0.4817(8) 0.2584(12) 0.0084(5) Uani 1 1 d . . . . .
S5 S 0.2085(3) 0.2459(2) 0.004(2) 0.0174(9) Uani 1 1 d . . . . .
S6 S 0.4230(11) 0.3376(8) 0.2513(10) 0.0084(5) 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 K2 2.83(3) 2_564 ?
K1 S1 3.25(3) . ?
K1 S6 3.33(3) 4_554 ?
K1 S3 3.36(3) 2_564 ?
K1 K3 3.38(4) 4 ?
K1 K3 3.43(4) 4_554 ?
K1 S4 3.45(3) 2_564 ?
K1 S4 3.47(4) . ?
K1 S3 3.52(4) 1_554 ?
K1 P1 3.83(3) . ?
K1 K2 3.97(3) 4_554 ?
K1 K3 4.24(2) 3_455 ?
K2 K1 2.83(3) 2_565 ?
K2 S2 3.220(5) . ?
K2 S6 3.329(14) . ?
K2 S1 3.352(17) 4_545 ?
K2 S4 3.362(14) . ?
K2 S5 3.437(18) 1_556 ?
K2 S5 3.439(18) . ?
K2 S3 3.450(16) . ?
K2 P2 3.820(18) 1_556 ?
K2 P2 3.852(17) . ?
K2 K1 3.97(3) 4_545 ?
K2 Ba1 4.337(3) 4 ?
K3 S3 3.213(16) 4_544 ?
K3 S4 3.288(16) 3 ?
K3 S5 3.307(5) 3 ?
K3 S6 3.349(14) . ?
K3 S4 3.362(15) 4_544 ?
K3 K1 3.38(4) 4_544 ?
K3 S3 3.393(18) 3_554 ?
K3 K1 3.43(4) 4_545 ?
K3 S1 3.472(15) 4_544 ?
K3 P2 3.474(5) . ?
K3 S5 3.679(5) . ?
K3 P1 3.736(5) 3 ?
Ba1 S5 3.226(3) . ?
Ba1 S2 3.325(7) 1_554 ?
Ba1 S4 3.330(14) 4_544 ?
Ba1 S2 3.347(4) 2_554 ?
Ba1 S3 3.355(16) 4_544 ?
Ba1 S1 3.374(13) 1_545 ?
Ba1 S1 3.379(14) 2_564 ?
Ba1 S6 3.394(11) 4_544 ?
Ba1 S6 3.404(12) 3_455 ?
Ba1 S2 3.535(7) . ?
Ba1 K2 4.337(3) 4_544 ?
Ba1 Ba1 4.5413(12) 2 ?
P1 S3 1.958(17) 1_554 ?
P1 S2 2.026(5) 4_554 ?
P1 S4 2.054(16) . ?
P1 P2 2.223(4) . ?
P1 K3 3.736(5) 3_455 ?
P2 S1 1.976(16) 4_544 ?
P2 S5 2.020(5) . ?
P2 S6 2.066(15) . ?
P2 K2 3.820(18) 1_554 ?
S1 P2 1.976(16) 4 ?
S1 K2 3.352(17) 4_554 ?
S1 Ba1 3.375(13) 1_565 ?
S1 Ba1 3.379(14) 2_565 ?
S1 K3 3.472(15) 4 ?
S2 P1 2.026(5) 4_545 ?
S2 Ba1 3.325(7) 1_556 ?
S2 Ba1 3.347(4) 2 ?
S3 P1 1.958(17) 1_556 ?
S3 K3 3.213(16) 4 ?
S3 Ba1 3.355(16) 4 ?
S3 K1 3.36(3) 2_565 ?
S3 K3 3.393(18) 3_456 ?
S3 K1 3.52(4) 1_556 ?
S4 K3 3.288(16) 3_455 ?
S4 Ba1 3.330(14) 4 ?
S4 K3 3.362(15) 4 ?
S4 K1 3.45(3) 2_565 ?
S5 K3 3.307(5) 3_455 ?
S5 K2 3.437(18) 1_554 ?
S6 K1 3.33(3) 4_545 ?
S6 Ba1 3.394(11) 4 ?
S6 Ba1 3.404(12) 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
K2 K1 S1 89.1(8) 2_564 . ?
K2 K1 S6 86.1(8) 2_564 4_554 ?
S1 K1 S6 64.1(4) . 4_554 ?
K2 K1 S3 67.1(7) 2_564 2_564 ?
S1 K1 S3 114.7(13) . 2_564 ?
S6 K1 S3 153.1(10) 4_554 2_564 ?
K2 K1 K3 95.5(11) 2_564 4 ?
S1 K1 K3 63.1(8) . 4 ?
S6 K1 K3 127.2(9) 4_554 4 ?
S3 K1 K3 60.4(7) 2_564 4 ?
K2 K1 K3 89.9(11) 2_564 4_554 ?
S1 K1 K3 123.5(9) . 4_554 ?
S6 K1 K3 59.4(7) 4_554 4_554 ?
S3 K1 K3 116.5(9) 2_564 4_554 ?
K3 K1 K3 171.7(9) 4 4_554 ?
K2 K1 S4 63.8(7) 2_564 2_564 ?
S1 K1 S4 152.7(10) . 2_564 ?
S6 K1 S4 107.9(12) 4_554 2_564 ?
S3 K1 S4 59.7(4) 2_564 2_564 ?
K3 K1 S4 120.0(9) 4 2_564 ?
K3 K1 S4 57.1(7) 4_554 2_564 ?
K2 K1 S4 138.9(11) 2_564 . ?
S1 K1 S4 103.5(11) . . ?
S6 K1 S4 134.7(9) 4_554 . ?
S3 K1 S4 72.2(7) 2_564 . ?
K3 K1 S4 58.7(7) 4 . ?
K3 K1 S4 113.3(9) 4_554 . ?
S4 K1 S4 99.7(6) 2_564 . ?
K2 K1 S3 133.1(13) 2_564 1_554 ?
S1 K1 S3 134.8(9) . 1_554 ?
S6 K1 S3 98.2(10) 4_554 1_554 ?
S3 K1 S3 99.2(7) 2_564 1_554 ?
K3 K1 S3 116.9(9) 4 1_554 ?
K3 K1 S3 55.1(7) 4_554 1_554 ?
S4 K1 S3 70.5(7) 2_564 1_554 ?
S4 K1 S3 58.2(4) . 1_554 ?
K2 K1 P1 157.1(9) 2_564 . ?
S1 K1 P1 112.7(9) . . ?
S6 K1 P1 109.0(9) 4_554 . ?
S3 K1 P1 96.3(7) 2_564 . ?
K3 K1 P1 88.9(8) 4 . ?
K3 K1 P1 83.7(8) 4_554 . ?
S4 K1 P1 94.6(7) 2_564 . ?
S4 K1 P1 32.2(4) . . ?
S3 K1 P1 30.5(4) 1_554 . ?
K2 K1 K2 132.9(8) 2_564 4_554 ?
S1 K1 K2 54.3(5) . 4_554 ?
S6 K1 K2 53.4(4) 4_554 4_554 ?
S3 K1 K2 150.1(13) 2_564 4_554 ?
K3 K1 K2 92.5(8) 4 4_554 ?
K3 K1 K2 88.5(8) 4_554 4_554 ?
S4 K1 K2 143.9(12) 2_564 4_554 ?
S4 K1 K2 83.3(7) . 4_554 ?
S3 K1 K2 81.3(6) 1_554 4_554 ?
P1 K1 K2 69.0(5) . 4_554 ?
K2 K1 K3 102.9(6) 2_564 3_455 ?
S1 K1 K3 148.5(13) . 3_455 ?
S6 K1 K3 144.5(12) 4_554 3_455 ?
S3 K1 K3 48.3(4) 2_564 3_455 ?
K3 K1 K3 86.6(7) 4 3_455 ?
K3 K1 K3 86.0(7) 4_554 3_455 ?
S4 K1 K3 50.6(4) 2_564 3_455 ?
S4 K1 K3 49.3(4) . 3_455 ?
S3 K1 K3 50.8(4) 1_554 3_455 ?
P1 K1 K3 54.9(3) . 3_455 ?
K2 K1 K3 123.9(7) 4_554 3_455 ?
K1 K2 S2 92.3(5) 2_565 . ?
K1 K2 S6 136.3(8) 2_565 . ?
S2 K2 S6 119.0(3) . . ?
K1 K2 S1 131.1(8) 2_565 4_545 ?
S2 K2 S1 117.0(3) . 4_545 ?
S6 K2 S1 62.97(10) . 4_545 ?
K1 K2 S4 67.1(7) 2_565 . ?
S2 K2 S4 142.9(4) . . ?
S6 K2 S4 69.8(4) . . ?
S1 K2 S4 99.3(3) 4_545 . ?
K1 K2 S5 91.4(9) 2_565 1_556 ?
S2 K2 S5 80.0(2) . 1_556 ?
S6 K2 S5 121.7(3) . 1_556 ?
S1 K2 S5 59.7(3) 4_545 1_556 ?
S4 K2 S5 128.6(3) . 1_556 ?
K1 K2 S5 97.0(9) 2_565 . ?
S2 K2 S5 84.1(3) . . ?
S6 K2 S5 60.4(3) . . ?
S1 K2 S5 122.7(3) 4_545 . ?
S4 K2 S5 69.1(3) . . ?
S5 K2 S5 162.24(16) 1_556 . ?
K1 K2 S3 63.9(7) 2_565 . ?
S2 K2 S3 139.2(4) . . ?
S6 K2 S3 99.9(3) . . ?
S1 K2 S3 68.9(4) 4_545 . ?
S4 K2 S3 59.71(10) . . ?
S5 K2 S3 68.9(3) 1_556 . ?
S5 K2 S3 128.9(3) . . ?
K1 K2 P2 105.7(9) 2_565 1_556 ?
S2 K2 P2 107.4(3) . 1_556 ?
S6 K2 P2 93.7(2) . 1_556 ?
S1 K2 P2 31.1(2) 4_545 1_556 ?
S4 K2 P2 107.8(3) . 1_556 ?
S5 K2 P2 31.77(16) 1_556 1_556 ?
S5 K2 P2 153.83(18) . 1_556 ?
S3 K2 P2 55.0(3) . 1_556 ?
K1 K2 P2 110.8(9) 2_565 . ?
S2 K2 P2 111.1(3) . . ?
S6 K2 P2 32.4(2) . . ?
S1 K2 P2 94.8(2) 4_545 . ?
S4 K2 P2 55.1(3) . . ?
S5 K2 P2 154.07(19) 1_556 . ?
S5 K2 P2 31.52(16) . . ?
S3 K2 P2 108.2(3) . . ?
P2 K2 P2 124.62(13) 1_556 . ?
K1 K2 K1 170.0(9) 2_565 4_545 ?
S2 K2 K1 78.8(4) . 4_545 ?
S6 K2 K1 53.4(6) . 4_545 ?
S1 K2 K1 51.8(5) 4_545 4_545 ?
S4 K2 K1 122.8(6) . 4_545 ?
S5 K2 K1 82.6(7) 1_556 4_545 ?
S5 K2 K1 86.6(7) . 4_545 ?
S3 K2 K1 120.6(6) . 4_545 ?
P2 K2 K1 73.2(6) 1_556 4_545 ?
P2 K2 K1 77.0(6) . 4_545 ?
K1 K2 Ba1 102.7(5) 2_565 4 ?
S2 K2 Ba1 164.72(15) . 4 ?
S6 K2 Ba1 50.5(2) . 4 ?
S1 K2 Ba1 50.1(2) 4_545 4 ?
S4 K2 Ba1 49.3(2) . 4 ?
S5 K2 Ba1 96.5(2) 1_556 4 ?
S5 K2 Ba1 96.8(2) . 4 ?
S3 K2 Ba1 49.4(3) . 4 ?
P2 K2 Ba1 65.92(14) 1_556 4 ?
P2 K2 Ba1 66.41(14) . 4 ?
K1 K2 Ba1 86.0(4) 4_545 4 ?
S3 K3 S4 76.5(4) 4_544 3 ?
S3 K3 S5 145.4(5) 4_544 3 ?
S4 K3 S5 71.7(3) 3 3 ?
S3 K3 S6 104.1(5) 4_544 . ?
S4 K3 S6 111.3(5) 3 . ?
S5 K3 S6 75.8(3) 3 . ?
S3 K3 S4 62.06(12) 4_544 4_544 ?
S4 K3 S4 105.5(3) 3 4_544 ?
S5 K3 S4 140.2(5) 3 4_544 ?
S6 K3 S4 136.0(4) . 4_544 ?
S3 K3 K1 124.0(6) 4_544 4_544 ?
S4 K3 K1 120.5(5) 3 4_544 ?
S5 K3 K1 84.7(6) 3 4_544 ?
S6 K3 K1 114.4(5) . 4_544 ?
S4 K3 K1 62.0(6) 4_544 4_544 ?
S3 K3 S3 105.0(3) 4_544 3_554 ?
S4 K3 S3 61.24(11) 3 3_554 ?
S5 K3 S3 71.1(3) 3 3_554 ?
S6 K3 S3 146.8(4) . 3_554 ?
S4 K3 S3 73.2(3) 4_544 3_554 ?
K1 K3 S3 59.5(5) 4_544 3_554 ?
S3 K3 K1 63.9(6) 4_544 4_545 ?
S4 K3 K1 61.8(5) 3 4_545 ?
S5 K3 K1 88.8(6) 3 4_545 ?
S6 K3 K1 58.7(5) . 4_545 ?
S4 K3 K1 126.0(6) 4_544 4_545 ?
K1 K3 K1 171.7(9) 4_544 4_545 ?
S3 K3 K1 123.0(5) 3_554 4_545 ?
S3 K3 S1 135.8(4) 4_544 4_544 ?
S4 K3 S1 145.9(3) 3 4_544 ?
S5 K3 S1 74.3(3) 3 4_544 ?
S6 K3 S1 57.92(10) . 4_544 ?
S4 K3 S1 101.2(4) 4_544 4_544 ?
K1 K3 S1 56.5(5) 4_544 4_544 ?
S3 K3 S1 108.4(5) 3_554 4_544 ?
K1 K3 S1 116.6(5) 4_545 4_544 ?
S3 K3 P2 108.1(4) 4_544 . ?
S4 K3 P2 146.5(4) 3 . ?
S5 K3 P2 91.73(12) 3 . ?
S6 K3 P2 35.2(3) . . ?
S4 K3 P2 105.6(3) 4_544 . ?
K1 K3 P2 85.3(5) 4_544 . ?
S3 K3 P2 141.4(5) 3_554 . ?
K1 K3 P2 89.7(5) 4_545 . ?
S1 K3 P2 33.1(3) 4_544 . ?
S3 K3 S5 79.7(3) 4_544 . ?
S4 K3 S5 150.1(5) 3 . ?
S5 K3 S5 124.36(11) 3 . ?
S6 K3 S5 57.8(3) . . ?
S4 K3 S5 78.3(3) 4_544 . ?
K1 K3 S5 87.9(5) 4_544 . ?
S3 K3 S5 144.0(5) 3_554 . ?
K1 K3 S5 91.5(5) 4_545 . ?
S1 K3 S5 56.3(3) 4_544 . ?
P2 K3 S5 32.65(8) . . ?
S3 K3 P1 100.8(4) 4_544 3 ?
S4 K3 P1 33.2(3) 3 3 ?
S5 K3 P1 57.33(10) 3 3 ?
S6 K3 P1 126.1(3) . 3 ?
S4 K3 P1 97.9(3) 4_544 3 ?
K1 K3 P1 88.1(5) 4_544 3 ?
S3 K3 P1 31.4(3) 3_554 3 ?
K1 K3 P1 92.8(5) 4_545 3 ?
S1 K3 P1 122.7(4) 4_544 3 ?
P2 K3 P1 148.85(15) . 3 ?
S5 K3 P1 175.4(5) . 3 ?
S5 Ba1 S2 81.6(3) . 1_554 ?
S5 Ba1 S4 85.6(3) . 4_544 ?
S2 Ba1 S4 59.5(2) 1_554 4_544 ?
S5 Ba1 S2 138.53(9) . 2_554 ?
S2 Ba1 S2 97.82(14) 1_554 2_554 ?
S4 Ba1 S2 129.9(2) 4_544 2_554 ?
S5 Ba1 S3 84.6(3) . 4_544 ?
S2 Ba1 S3 119.6(3) 1_554 4_544 ?
S4 Ba1 S3 60.98(9) 4_544 4_544 ?
S2 Ba1 S3 128.4(3) 2_554 4_544 ?
S5 Ba1 S1 146.5(3) . 1_545 ?
S2 Ba1 S1 129.5(2) 1_554 1_545 ?
S4 Ba1 S1 99.5(3) 4_544 1_545 ?
S2 Ba1 S1 58.9(3) 2_554 1_545 ?
S3 Ba1 S1 69.7(3) 4_544 1_545 ?
S5 Ba1 S1 76.6(3) . 2_564 ?
S2 Ba1 S1 59.1(2) 1_554 2_564 ?
S4 Ba1 S1 117.8(3) 4_544 2_564 ?
S2 Ba1 S1 68.2(3) 2_554 2_564 ?
S3 Ba1 S1 161.2(3) 4_544 2_564 ?
S1 Ba1 S1 126.94(17) 1_545 2_564 ?
S5 Ba1 S6 147.0(3) . 4_544 ?
S2 Ba1 S6 67.49(18) 1_554 4_544 ?
S4 Ba1 S6 69.4(3) 4_544 4_544 ?
S2 Ba1 S6 60.5(2) 2_554 4_544 ?
S3 Ba1 S6 100.5(3) 4_544 4_544 ?
S1 Ba1 S6 62.07(8) 1_545 4_544 ?
S1 Ba1 S6 95.9(3) 2_564 4_544 ?
S5 Ba1 S6 76.1(3) . 3_455 ?
S2 Ba1 S6 116.65(18) 1_554 3_455 ?
S4 Ba1 S6 161.7(3) 4_544 3_455 ?
S2 Ba1 S6 67.1(2) 2_554 3_455 ?
S3 Ba1 S6 116.2(3) 4_544 3_455 ?
S1 Ba1 S6 95.8(3) 1_545 3_455 ?
S1 Ba1 S6 58.31(8) 2_564 3_455 ?
S6 Ba1 S6 127.35(14) 4_544 3_455 ?
S5 Ba1 S2 82.5(3) . . ?
S2 Ba1 S2 164.08(11) 1_554 . ?
S4 Ba1 S2 119.5(2) 4_544 . ?
S2 Ba1 S2 93.85(15) 2_554 . ?
S3 Ba1 S2 58.9(2) 4_544 . ?
S1 Ba1 S2 66.1(2) 1_545 . ?
S1 Ba1 S2 116.5(2) 2_564 . ?
S6 Ba1 S2 128.14(18) 4_544 . ?
S6 Ba1 S2 58.59(18) 3_455 . ?
S5 Ba1 K2 126.93(9) . 4_544 ?
S2 Ba1 K2 94.9(2) 1_554 4_544 ?
S4 Ba1 K2 49.9(2) 4_544 4_544 ?
S2 Ba1 K2 94.52(8) 2_554 4_544 ?
S3 Ba1 K2 51.4(3) 4_544 4_544 ?
S1 Ba1 K2 49.6(3) 1_545 4_544 ?
S1 Ba1 K2 144.3(3) 2_564 4_544 ?
S6 Ba1 K2 49.2(2) 4_544 4_544 ?
S6 Ba1 K2 144.6(3) 3_455 4_544 ?
S2 Ba1 K2 94.91(19) . 4_544 ?
S5 Ba1 Ba1 116.8(2) . 2 ?
S2 Ba1 Ba1 143.38(7) 1_554 2 ?
S4 Ba1 Ba1 146.3(2) 4_544 2 ?
S2 Ba1 Ba1 46.90(12) 2_554 2 ?
S3 Ba1 Ba1 94.6(2) 4_544 2 ?
S1 Ba1 Ba1 47.8(2) 1_545 2 ?
S1 Ba1 Ba1 92.9(2) 2_564 2 ?
S6 Ba1 Ba1 95.41(19) 4_544 2 ?
S6 Ba1 Ba1 47.98(19) 3_455 2 ?
S2 Ba1 Ba1 46.95(6) . 2 ?
K2 Ba1 Ba1 97.16(15) 4_544 2 ?
S3 P1 S2 116.7(7) 1_554 4_554 ?
S3 P1 S4 116.0(2) 1_554 . ?
S2 P1 S4 108.2(6) 4_554 . ?
S3 P1 P2 107.5(6) 1_554 . ?
S2 P1 P2 103.0(2) 4_554 . ?
S4 P1 P2 103.7(6) . . ?
S3 P1 K3 64.6(5) 1_554 3_455 ?
S2 P1 K3 165.5(3) 4_554 3_455 ?
S4 P1 K3 61.3(5) . 3_455 ?
P2 P1 K3 89.71(14) . 3_455 ?
S3 P1 K1 65.9(8) 1_554 . ?
S2 P1 K1 98.7(4) 4_554 . ?
S4 P1 K1 64.3(8) . . ?
P2 P1 K1 157.7(4) . . ?
K3 P1 K1 68.1(4) 3_455 . ?
S1 P2 S5 115.4(7) 4_544 . ?
S1 P2 S6 109.7(2) 4_544 . ?
S5 P2 S6 113.0(7) . . ?
S1 P2 P1 105.0(6) 4_544 . ?
S5 P2 P1 106.4(2) . . ?
S6 P2 P1 106.6(6) . . ?
S1 P2 K3 73.4(5) 4_544 . ?
S5 P2 K3 79.27(15) . . ?
S6 P2 K3 69.1(4) . . ?
P1 P2 K3 174.1(3) . . ?
S1 P2 K2 61.3(5) 4_544 1_554 ?
S5 P2 K2 63.6(5) . 1_554 ?
S6 P2 K2 162.6(4) . 1_554 ?
P1 P2 K2 90.5(4) . 1_554 ?
K3 P2 K2 93.7(3) . 1_554 ?
S1 P2 K2 162.9(5) 4_544 . ?
S5 P2 K2 62.9(5) . . ?
S6 P2 K2 59.7(4) . . ?
P1 P2 K2 91.4(4) . . ?
K3 P2 K2 89.7(3) . . ?
K2 P2 K2 124.62(13) 1_554 . ?
P2 S1 K1 123.8(8) 4 . ?
P2 S1 K2 87.6(6) 4 4_554 ?
K1 S1 K2 73.9(6) . 4_554 ?
P2 S1 Ba1 110.1(5) 4 1_565 ?
K1 S1 Ba1 117.8(8) . 1_565 ?
K2 S1 Ba1 80.3(3) 4_554 1_565 ?
P2 S1 Ba1 90.8(4) 4 2_565 ?
K1 S1 Ba1 120.2(7) . 2_565 ?
K2 S1 Ba1 163.1(5) 4_554 2_565 ?
Ba1 S1 Ba1 84.5(3) 1_565 2_565 ?
P2 S1 K3 73.5(4) 4 4 ?
K1 S1 K3 60.3(7) . 4 ?
K2 S1 K3 102.5(4) 4_554 4 ?
Ba1 S1 K3 175.6(5) 1_565 4 ?
Ba1 S1 K3 93.1(3) 2_565 4 ?
P1 S2 K2 112.84(18) 4_545 . ?
P1 S2 Ba1 91.6(4) 4_545 1_556 ?
K2 S2 Ba1 100.3(3) . 1_556 ?
P1 S2 Ba1 112.76(16) 4_545 2 ?
K2 S2 Ba1 133.75(13) . 2 ?
Ba1 S2 Ba1 85.79(13) 1_556 2 ?
P1 S2 Ba1 83.0(4) 4_545 . ?
K2 S2 Ba1 95.6(3) . . ?
Ba1 S2 Ba1 164.08(11) 1_556 . ?
Ba1 S2 Ba1 82.53(12) 2 . ?
P1 S3 K3 138.3(7) 1_556 4 ?
P1 S3 Ba1 89.0(6) 1_556 4 ?
K3 S3 Ba1 92.1(4) 4 4 ?
P1 S3 K1 135.6(9) 1_556 2_565 ?
K3 S3 K1 80.2(7) 4 2_565 ?
Ba1 S3 K1 115.3(8) 4 2_565 ?
P1 S3 K3 84.0(5) 1_556 3_456 ?
K3 S3 K3 105.6(5) 4 3_456 ?
Ba1 S3 K3 159.9(5) 4 3_456 ?
K1 S3 K3 60.1(7) 2_565 3_456 ?
P1 S3 K2 107.0(6) 1_556 . ?
K3 S3 K2 114.2(5) 4 . ?
Ba1 S3 K2 79.2(3) 4 . ?
K1 S3 K2 49.1(6) 2_565 . ?
K3 S3 K2 84.8(4) 3_456 . ?
P1 S3 K1 83.5(8) 1_556 1_556 ?
K3 S3 K1 61.0(7) 4 1_556 ?
Ba1 S3 K1 122.5(6) 4 1_556 ?
K1 S3 K1 109.0(6) 2_565 1_556 ?
K3 S3 K1 75.6(6) 3_456 1_556 ?
K2 S3 K1 156.8(7) . 1_556 ?
P1 S4 K3 85.5(5) . 3_455 ?
P1 S4 Ba1 91.0(5) . 4 ?
K3 S4 Ba1 161.9(4) 3_455 4 ?
P1 S4 K3 137.1(5) . 4 ?
K3 S4 K3 104.6(4) 3_455 4 ?
Ba1 S4 K3 90.0(3) 4 4 ?
P1 S4 K2 109.8(5) . . ?
K3 S4 K2 83.8(4) 3_455 . ?
Ba1 S4 K2 80.8(3) 4 . ?
K3 S4 K2 112.7(4) 4 . ?
P1 S4 K1 139.7(8) . 2_565 ?
K3 S4 K1 61.1(7) 3_455 2_565 ?
Ba1 S4 K1 113.6(7) 4 2_565 ?
K3 S4 K1 76.9(6) 4 2_565 ?
K2 S4 K1 49.0(5) . 2_565 ?
P1 S4 K1 83.6(8) . . ?
K3 S4 K1 77.6(6) 3_455 . ?
Ba1 S4 K1 119.7(6) 4 . ?
K3 S4 K1 59.3(7) 4 . ?
K2 S4 K1 156.2(7) . . ?
K1 S4 K1 108.1(5) 2_565 . ?
P2 S5 Ba1 154.30(19) . . ?
P2 S5 K3 106.53(17) . 3_455 ?
Ba1 S5 K3 99.16(11) . 3_455 ?
P2 S5 K2 84.6(6) . 1_554 ?
Ba1 S5 K2 97.8(3) . 1_554 ?
K3 S5 K2 86.3(3) 3_455 1_554 ?
P2 S5 K2 85.6(6) . . ?
Ba1 S5 K2 97.4(3) . . ?
K3 S5 K2 82.3(3) 3_455 . ?
K2 S5 K2 162.24(16) 1_554 . ?
P2 S5 K3 68.08(15) . . ?
Ba1 S5 K3 86.25(10) . . ?
K3 S5 K3 173.3(4) 3_455 . ?
K2 S5 K3 96.8(3) 1_554 . ?
K2 S5 K3 93.2(3) . . ?
P2 S6 K1 127.6(8) . 4_545 ?
P2 S6 K2 87.9(5) . . ?
K1 S6 K2 73.2(6) 4_545 . ?
P2 S6 K3 75.7(4) . . ?
K1 S6 K3 61.8(7) 4_545 . ?
K2 S6 K3 101.6(3) . . ?
P2 S6 Ba1 108.7(5) . 4 ?
K1 S6 Ba1 115.2(7) 4_545 4 ?
K2 S6 Ba1 80.3(3) . 4 ?
K3 S6 Ba1 175.3(4) . 4 ?
P2 S6 Ba1 88.6(3) . 3 ?
K1 S6 Ba1 122.3(6) 4_545 3 ?
K2 S6 Ba1 161.8(4) . 3 ?
K3 S6 Ba1 94.9(3) . 3 ?
Ba1 S6 Ba1 83.8(3) 4 3 ?

_refine_diff_density_max         1.590
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.186

_shelxl_version_number           2014/6



