# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
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data_222
_database_code_depnum_ccdc_archive 'CCDC 2005215'
loop_
_audit_author_name
_audit_author_address
Tohtihaji.Bahti
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'Cs K O9 P2 W'
_chemical_formula_sum            'Cs K O9 P2 W'
_chemical_formula_weight         561.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
W W -0.8490 6.8722 '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      trigonal
_space_group_IT_number           145
_space_group_name_H-M_alt        'P 32'
_space_group_name_Hall           'P 32'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'

_cell_length_a                   8.5018(6)
_cell_length_b                   8.5018(6)
_cell_length_c                   10.9401(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     684.82(13)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    2306
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.767
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.410
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1478 before and 0.0667 after correction. The Ratio of minimum to maximum transmission is 0.6192. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.087
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.123
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4234
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         1.861
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.979
_reflns_number_gt                2030
_reflns_number_total             2061
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.115
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details 
;
 Flack x determined using 941 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(9)
_refine_ls_extinction_coef       0.0074(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2061
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      0.832
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0490
_refine_ls_wR_factor_ref         0.0492
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.845(2)
 0.155(2)
2. Uiso/Uaniso restraints and constraints
Uanis(O9) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.003
;
_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
Cs1 Cs 0.52095(19) -0.0032(2) 0.39996(9) 0.0333(3) Uani 1 1 d . . . . .
K1 K 0.0781(5) 0.0145(5) 0.2434(3) 0.0293(7) Uani 1 1 d . . . . .
W1 W 0.50937(9) 0.49890(9) 0.37178(3) 0.01307(14) Uani 1 1 d . . . . .
P1 P -0.0745(5) -0.4076(5) 0.4162(3) 0.0153(7) Uani 1 1 d . . . . .
P2 P 0.0855(4) 0.3653(5) 0.4288(3) 0.0136(7) Uani 1 1 d . . . . .
O1 O 0.5801(14) 0.6726(13) 0.4757(8) 0.023(2) Uani 1 1 d . . . . .
O2 O 0.4468(16) 0.3170(14) 0.4660(9) 0.030(3) Uani 1 1 d . . . . .
O3 O 0.2609(13) 0.4553(15) 0.3504(8) 0.025(2) Uani 1 1 d . . . . .
O4 O -0.2391(14) -0.4501(17) 0.3375(9) 0.030(3) Uani 1 1 d . . . . .
O5 O 0.0788(15) -0.2228(14) 0.3941(10) 0.034(3) Uani 1 1 d . . . . .
O6 O -0.1248(13) -0.4487(13) 0.5491(8) 0.019(2) Uani 1 1 d . . . . .
O7 O -0.0150(15) 0.1692(13) 0.4151(10) 0.031(2) Uani 1 1 d . . . . .
O8 O 0.1233(13) 0.4364(12) 0.5589(8) 0.0163(19) Uani 1 1 d . . . . .
O9 O -0.0313(14) 0.4419(15) 0.3650(10) 0.020(2) Uani 1 1 d . U . . .


_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
Cs1 W1 3.9628(12) 2_654 ?
Cs1 P1 3.972(3) 3_655 ?
Cs1 O1 3.150(10) 1_545 ?
Cs1 O1 3.158(9) 2_654 ?
Cs1 O2 3.170(10) . ?
Cs1 O2 3.189(10) 2_654 ?
Cs1 O4 3.677(10) 3_655 ?
Cs1 O5 3.256(11) . ?
Cs1 O6 3.726(10) 2_554 ?
Cs1 O7 3.458(11) 1_655 ?
Cs1 O8 3.415(9) 2_654 ?
Cs1 O9 3.321(11) 3 ?
K1 K1 3.7973(18) 3 ?
K1 K1 3.7973(18) 2_554 ?
K1 P1 3.671(5) . ?
K1 P1 3.268(5) 2_554 ?
K1 P2 3.581(5) . ?
K1 P2 3.696(5) 2_554 ?
K1 O1 2.911(10) 2_654 ?
K1 O5 2.608(11) . ?
K1 O5 2.908(12) 2_554 ?
K1 O6 2.942(10) 2_554 ?
K1 O7 2.632(11) . ?
K1 O7 2.617(11) 2_554 ?
W1 O1 1.717(10) . ?
W1 O2 1.707(10) . ?
W1 O3 1.968(9) . ?
W1 O4 1.994(10) 1_665 ?
W1 O6 2.151(9) 2_554 ?
W1 O8 2.142(9) 2_664 ?
P1 O4 1.524(10) . ?
P1 O5 1.476(11) . ?
P1 O6 1.507(10) . ?
P1 O9 1.598(11) 1_545 ?
P2 O3 1.550(10) . ?
P2 O7 1.452(10) . ?
P2 O8 1.517(9) . ?
P2 O9 1.596(12) . ?

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
W1 Cs1 P1 165.98(6) 2_654 3_655 ?
O1 Cs1 W1 108.43(17) 1_545 2_654 ?
O1 Cs1 W1 24.75(18) 2_654 2_654 ?
O1 Cs1 P1 73.69(18) 1_545 3_655 ?
O1 Cs1 P1 168.74(19) 2_654 3_655 ?
O1 Cs1 O1 108.4(3) 1_545 2_654 ?
O1 Cs1 O2 108.8(3) 1_545 2_654 ?
O1 Cs1 O2 49.3(2) 2_654 2_654 ?
O1 Cs1 O2 151.5(2) 1_545 . ?
O1 Cs1 O2 96.1(2) 2_654 . ?
O1 Cs1 O4 87.3(3) 1_545 3_655 ?
O1 Cs1 O4 162.9(2) 2_654 3_655 ?
O1 Cs1 O5 62.1(3) 2_654 . ?
O1 Cs1 O5 98.5(3) 1_545 . ?
O1 Cs1 O6 162.5(2) 1_545 2_554 ?
O1 Cs1 O6 55.7(2) 2_654 2_554 ?
O1 Cs1 O7 73.2(2) 1_545 1_655 ?
O1 Cs1 O7 119.4(3) 2_654 1_655 ?
O1 Cs1 O8 63.9(2) 2_654 2_654 ?
O1 Cs1 O8 49.2(2) 1_545 2_654 ?
O1 Cs1 O9 145.7(3) 2_654 3 ?
O1 Cs1 O9 84.2(3) 1_545 3 ?
O2 Cs1 W1 99.94(17) . 2_654 ?
O2 Cs1 W1 24.72(18) 2_654 2_654 ?
O2 Cs1 P1 141.27(19) 2_654 3_655 ?
O2 Cs1 P1 79.47(19) . 3_655 ?
O2 Cs1 O2 98.1(3) . 2_654 ?
O2 Cs1 O4 70.7(3) . 3_655 ?
O2 Cs1 O4 120.2(2) 2_654 3_655 ?
O2 Cs1 O5 80.1(3) . . ?
O2 Cs1 O5 110.8(3) 2_654 . ?
O2 Cs1 O6 45.9(2) . 2_554 ?
O2 Cs1 O6 56.1(2) 2_654 2_554 ?
O2 Cs1 O7 107.4(3) . 1_655 ?
O2 Cs1 O7 72.2(3) 2_654 1_655 ?
O2 Cs1 O8 158.9(2) . 2_654 ?
O2 Cs1 O8 64.4(2) 2_654 2_654 ?
O2 Cs1 O9 157.0(3) 2_654 3 ?
O2 Cs1 O9 67.3(3) . 3 ?
O4 Cs1 W1 144.22(16) 3_655 2_654 ?
O4 Cs1 P1 22.57(16) 3_655 3_655 ?
O4 Cs1 O6 107.7(2) 3_655 2_554 ?
O5 Cs1 W1 86.75(19) . 2_654 ?
O5 Cs1 P1 106.8(2) . 3_655 ?
O5 Cs1 O4 123.5(3) . 3_655 ?
O5 Cs1 O6 81.0(2) . 2_554 ?
O5 Cs1 O7 171.6(2) . 1_655 ?
O5 Cs1 O8 94.8(3) . 2_654 ?
O5 Cs1 O9 85.0(3) . 3 ?
O6 Cs1 W1 54.05(14) 2_554 2_654 ?
O6 Cs1 P1 123.42(15) 2_554 3_655 ?
O7 Cs1 W1 95.26(18) 1_655 2_654 ?
O7 Cs1 P1 71.82(19) 1_655 3_655 ?
O7 Cs1 O4 57.8(3) 1_655 3_655 ?
O7 Cs1 O6 106.8(2) 1_655 2_554 ?
O8 Cs1 W1 59.19(15) 2_654 2_654 ?
O8 Cs1 P1 121.41(16) 2_654 3_655 ?
O8 Cs1 O4 127.4(2) 2_654 3_655 ?
O8 Cs1 O6 113.23(19) 2_654 2_554 ?
O8 Cs1 O7 79.3(2) 2_654 1_655 ?
O9 Cs1 W1 165.85(18) 3 2_654 ?
O9 Cs1 P1 23.18(19) 3 3_655 ?
O9 Cs1 O4 39.4(3) 3 3_655 ?
O9 Cs1 O6 113.1(2) 3 2_554 ?
O9 Cs1 O7 94.5(3) 3 1_655 ?
O9 Cs1 O8 133.0(2) 3 2_654 ?
K1 K1 K1 152.05(15) 2_554 3 ?
P1 K1 K1 62.08(10) 2_554 2_554 ?
P1 K1 K1 137.68(14) 2_554 3 ?
P1 K1 K1 51.86(10) . 3 ?
P1 K1 K1 127.62(13) . 2_554 ?
P1 K1 P1 145.51(11) 2_554 . ?
P1 K1 P2 87.90(11) 2_554 . ?
P1 K1 P2 119.17(11) 2_554 2_554 ?
P1 K1 P2 79.71(10) . 2_554 ?
P2 K1 K1 57.09(9) 2_554 2_554 ?
P2 K1 K1 99.78(13) 2_554 3 ?
P2 K1 K1 60.03(9) . 3 ?
P2 K1 K1 111.78(13) . 2_554 ?
P2 K1 P1 111.89(10) . . ?
P2 K1 P2 113.53(9) . 2_554 ?
O1 K1 K1 120.3(2) 2_654 3 ?
O1 K1 K1 83.9(2) 2_654 2_554 ?
O1 K1 P1 81.2(2) 2_654 . ?
O1 K1 P1 66.3(2) 2_654 2_554 ?
O1 K1 P2 106.1(2) 2_654 2_554 ?
O1 K1 P2 139.7(2) 2_654 . ?
O1 K1 O6 67.6(3) 2_654 2_554 ?
O5 K1 K1 142.3(3) 2_554 3 ?
O5 K1 K1 49.9(3) . 3 ?
O5 K1 K1 43.3(2) 2_554 2_554 ?
O5 K1 K1 140.6(3) . 2_554 ?
O5 K1 P1 19.0(2) . . ?
O5 K1 P1 165.6(3) 2_554 . ?
O5 K1 P1 130.4(3) . 2_554 ?
O5 K1 P1 26.8(2) 2_554 2_554 ?
O5 K1 P2 82.3(2) 2_554 . ?
O5 K1 P2 106.3(3) . . ?
O5 K1 P2 97.3(2) 2_554 2_554 ?
O5 K1 P2 98.6(3) . 2_554 ?
O5 K1 O1 73.4(3) . 2_654 ?
O5 K1 O1 86.2(3) 2_554 2_654 ?
O5 K1 O5 156.9(2) . 2_554 ?
O5 K1 O6 109.9(3) . 2_554 ?
O5 K1 O6 50.5(3) 2_554 2_554 ?
O5 K1 O7 103.9(4) . 2_554 ?
O5 K1 O7 93.0(4) . . ?
O6 K1 K1 89.5(2) 2_554 2_554 ?
O6 K1 K1 111.8(2) 2_554 3 ?
O6 K1 P1 128.6(2) 2_554 . ?
O6 K1 P1 27.44(18) 2_554 2_554 ?
O6 K1 P2 146.6(2) 2_554 2_554 ?
O6 K1 P2 75.4(2) 2_554 . ?
O7 K1 K1 43.5(2) . 3 ?
O7 K1 K1 120.0(3) . 2_554 ?
O7 K1 K1 43.8(2) 2_554 2_554 ?
O7 K1 K1 116.5(3) 2_554 3 ?
O7 K1 P1 94.2(3) . . ?
O7 K1 P1 108.5(3) . 2_554 ?
O7 K1 P1 86.5(3) 2_554 . ?
O7 K1 P1 104.5(3) 2_554 2_554 ?
O7 K1 P2 20.6(2) . . ?
O7 K1 P2 101.0(3) . 2_554 ?
O7 K1 P2 18.0(2) 2_554 2_554 ?
O7 K1 P2 126.5(3) 2_554 . ?
O7 K1 O1 91.0(3) 2_554 2_654 ?
O7 K1 O1 151.1(3) . 2_654 ?
O7 K1 O5 100.2(4) . 2_554 ?
O7 K1 O5 86.8(3) 2_554 2_554 ?
O7 K1 O6 131.6(3) 2_554 2_554 ?
O7 K1 O6 94.7(3) . 2_554 ?
O7 K1 O7 117.37(15) 2_554 . ?
Cs1 W1 Cs1 85.62(3) 3_665 . ?
Cs1 W1 Cs1 171.39(3) 1_565 . ?
Cs1 W1 Cs1 86.25(3) 3_665 1_565 ?
O1 W1 Cs1 129.1(3) . . ?
O1 W1 Cs1 42.4(3) . 1_565 ?
O1 W1 Cs1 50.4(3) . 3_665 ?
O1 W1 O3 97.0(5) . . ?
O1 W1 O4 93.5(5) . 1_665 ?
O1 W1 O6 168.6(4) . 2_554 ?
O1 W1 O8 90.0(4) . 2_664 ?
O2 W1 Cs1 38.2(3) . . ?
O2 W1 Cs1 135.1(3) . 1_565 ?
O2 W1 Cs1 51.4(3) . 3_665 ?
O2 W1 O1 101.3(4) . . ?
O2 W1 O3 94.7(5) . . ?
O2 W1 O4 97.2(5) . 1_665 ?
O2 W1 O6 89.7(4) . 2_554 ?
O2 W1 O8 168.6(4) . 2_664 ?
O3 W1 Cs1 71.4(3) . 1_565 ?
O3 W1 Cs1 112.0(3) . . ?
O3 W1 Cs1 93.6(3) . 3_665 ?
O3 W1 O4 162.3(3) . 1_665 ?
O3 W1 O6 84.9(4) . 2_554 ?
O3 W1 O8 82.1(4) . 2_664 ?
O4 W1 Cs1 104.1(3) 1_665 3_665 ?
O4 W1 Cs1 108.2(4) 1_665 1_565 ?
O4 W1 Cs1 71.2(4) 1_665 . ?
O4 W1 O6 82.0(4) 1_665 2_554 ?
O4 W1 O8 83.7(4) 1_665 2_664 ?
O6 W1 Cs1 59.4(3) 2_554 . ?
O6 W1 Cs1 129.2(3) 2_554 1_565 ?
O6 W1 Cs1 140.9(3) 2_554 3_665 ?
O8 W1 Cs1 139.6(2) 2_664 3_665 ?
O8 W1 Cs1 54.2(2) 2_664 1_565 ?
O8 W1 Cs1 133.3(2) 2_664 . ?
O8 W1 O6 79.1(3) 2_664 2_554 ?
K1 P1 Cs1 69.14(7) . 2_544 ?
K1 P1 Cs1 134.99(12) 3 2_544 ?
K1 P1 K1 66.05(8) 3 . ?
O4 P1 Cs1 67.8(4) . 2_544 ?
O4 P1 K1 77.0(5) . . ?
O4 P1 K1 97.8(5) . 3 ?
O4 P1 O9 99.4(6) . 1_545 ?
O5 P1 Cs1 82.8(4) . 2_544 ?
O5 P1 K1 62.9(5) . 3 ?
O5 P1 K1 35.2(5) . . ?
O5 P1 O4 112.2(7) . . ?
O5 P1 O6 113.7(6) . . ?
O5 P1 O9 111.1(6) . 1_545 ?
O6 P1 Cs1 160.7(4) . 2_544 ?
O6 P1 K1 64.1(4) . 3 ?
O6 P1 K1 130.1(4) . . ?
O6 P1 O4 111.7(6) . . ?
O6 P1 O9 107.7(6) . 1_545 ?
O9 P1 Cs1 54.9(4) 1_545 2_544 ?
O9 P1 K1 162.7(4) 1_545 3 ?
O9 P1 K1 119.5(4) 1_545 . ?
K1 P2 Cs1 78.46(9) . 1_455 ?
K1 P2 Cs1 66.04(8) 3 1_455 ?
K1 P2 K1 62.89(6) . 3 ?
O3 P2 Cs1 141.1(4) . 1_455 ?
O3 P2 K1 120.0(4) . 3 ?
O3 P2 K1 73.1(4) . . ?
O3 P2 O9 101.4(6) . . ?
O7 P2 Cs1 49.0(5) . 1_455 ?
O7 P2 K1 33.8(5) . 3 ?
O7 P2 K1 39.6(4) . . ?
O7 P2 O3 112.2(6) . . ?
O7 P2 O8 116.1(6) . . ?
O7 P2 O9 107.1(6) . . ?
O8 P2 Cs1 107.5(4) . 1_455 ?
O8 P2 K1 140.8(4) . . ?
O8 P2 K1 83.8(3) . 3 ?
O8 P2 O3 111.3(6) . . ?
O8 P2 O9 107.4(5) . . ?
O9 P2 Cs1 64.1(4) . 1_455 ?
O9 P2 K1 109.7(4) . . ?
O9 P2 K1 129.9(4) . 3 ?
Cs1 O1 Cs1 124.4(3) 1_565 3_665 ?
K1 O1 Cs1 87.7(2) 3_665 3_665 ?
K1 O1 Cs1 91.5(3) 3_665 1_565 ?
W1 O1 Cs1 104.9(4) . 3_665 ?
W1 O1 Cs1 116.0(4) . 1_565 ?
W1 O1 K1 131.8(5) . 3_665 ?
Cs1 O2 Cs1 125.1(3) . 3_665 ?
W1 O2 Cs1 122.3(5) . . ?
W1 O2 Cs1 103.9(4) . 3_665 ?
P2 O3 W1 134.8(6) . . ?
W1 O4 Cs1 135.3(4) 1_445 2_544 ?
P1 O4 Cs1 89.7(4) . 2_544 ?
P1 O4 W1 134.7(6) . 1_445 ?
K1 O5 Cs1 91.0(3) . . ?
K1 O5 Cs1 110.4(3) 3 . ?
K1 O5 K1 86.8(3) . 3 ?
P1 O5 Cs1 139.4(6) . . ?
P1 O5 K1 90.3(5) . 3 ?
P1 O5 K1 125.8(6) . . ?
K1 O6 Cs1 77.3(2) 3 3 ?
W1 O6 Cs1 90.9(3) 3 3 ?
W1 O6 K1 108.4(4) 3 3 ?
P1 O6 Cs1 133.6(5) . 3 ?
P1 O6 K1 88.4(4) . 3 ?
P1 O6 W1 135.4(6) . 3 ?
K1 O7 Cs1 90.2(3) 3 1_455 ?
K1 O7 Cs1 108.6(3) . 1_455 ?
K1 O7 K1 92.7(3) 3 . ?
P2 O7 Cs1 112.6(6) . 1_455 ?
P2 O7 K1 128.2(6) . 3 ?
P2 O7 K1 119.8(6) . . ?
W1 O8 Cs1 95.3(3) 3_565 3_665 ?
P2 O8 Cs1 124.5(5) . 3_665 ?
P2 O8 W1 139.2(6) . 3_565 ?
P1 O9 Cs1 102.0(5) 1_565 2_554 ?
P2 O9 Cs1 120.6(5) . 2_554 ?
P2 O9 P1 127.8(7) . 1_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.845(2)
2 0.155(2)

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2005216'
loop_
_audit_author_name
_audit_author_address
Tohtihaji.Bahti
;Xinjiang Technical Institute of Physics and Chemistry, CAS
China
;
_audit_update_record             
;
2020-05-22 deposited with the CCDC.	2020-07-01 downloaded from the CCDC.
;
_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs K O9 P2 W'
_chemical_formula_sum            'Cs K O9 P2 W'
_chemical_formula_weight         561.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 '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'
W W -0.8490 6.8722 '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      hexagonal
_space_group_IT_number           169
_space_group_name_H-M_alt        'P 61'
_space_group_name_Hall           'P 61'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'

_cell_length_a                   8.4649(11)
_cell_length_b                   8.4649(11)
_cell_length_c                   21.882(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1357.9(5)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1389
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.68
_cell_measurement_theta_min      2.779
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    17.561
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1193 before and 0.0730 after correction. The Ratio of minimum to maximum transmission is 0.6652. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.122
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8167
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.214
_diffrn_reflns_theta_min         2.779
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.944
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                1702
_reflns_number_total             1997
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.213
_refine_ls_abs_structure_details 
;
 Flack x determined using 725 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1997
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      0.935
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0672
_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
W1 W 0.50506(9) 0.02550(8) 0.48931(2) 0.01763(17) Uani 1 1 d . . . . .
Cs1 Cs 1.01217(18) 0.50815(16) 0.50295(6) 0.0322(4) Uani 1 1 d . . . . .
K1 K 0.9575(6) 0.9710(7) 0.42209(19) 0.0563(15) Uani 1 1 d . . . . .
P1 P 0.5881(6) 0.6903(6) 0.51435(19) 0.0209(9) Uani 1 1 d . . . . .
P2 P 0.3601(6) 0.3032(6) 0.51411(19) 0.0220(9) Uani 1 1 d . . . . .
O1 O 0.7732(16) 0.7175(18) 0.5030(6) 0.044(3) Uani 1 1 d . . . . .
O2 O 0.5531(17) 0.8226(15) 0.4761(5) 0.034(3) Uani 1 1 d . . . . .
O3 O 0.5450(14) 0.6919(14) 0.5803(5) 0.022(2) Uani 1 1 d . . . . .
O4 O 0.4307(17) 0.5026(13) 0.4874(7) 0.029(3) Uani 1 1 d . . . . .
O5 O 0.1610(15) 0.1997(17) 0.5052(6) 0.041(3) Uani 1 1 d . . . . .
O6 O 0.4629(17) 0.2341(15) 0.4751(4) 0.032(3) Uani 1 1 d . . . . .
O7 O 0.4239(13) 0.3245(13) 0.5800(5) 0.020(2) Uani 1 1 d . . . . .
O8 O 0.3237(15) -0.0884(15) 0.5382(5) 0.028(3) Uani 1 1 d . . . . .
O9 O 0.6798(15) 0.1375(16) 0.5397(5) 0.031(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
W1 Cs1 3.9471(17) 6_545 ?
W1 Cs1 4.2036(16) . ?
W1 Cs1 4.2900(16) 1_445 ?
W1 O2 1.974(11) 1_545 ?
W1 O3 2.162(10) 5_554 ?
W1 O6 1.993(10) . ?
W1 O7 2.146(10) 5_554 ?
W1 O8 1.718(11) . ?
W1 O9 1.704(10) . ?
Cs1 O1 3.289(12) . ?
Cs1 O3 3.497(10) 5_554 ?
Cs1 O4 3.583(13) 1_655 ?
Cs1 O4 3.376(15) 6_655 ?
Cs1 O5 3.420(13) 1_655 ?
Cs1 O6 3.665(10) 6_655 ?
Cs1 O7 3.618(10) 5_664 ?
Cs1 O8 3.195(11) 1_665 ?
Cs1 O8 3.166(11) 5_664 ?
Cs1 O9 3.095(11) . ?
Cs1 O9 3.137(11) 5_664 ?
K1 K1 3.6609(10) 5_564 ?
K1 K1 3.6610(10) 6_655 ?
K1 P1 3.474(6) . ?
K1 P1 3.393(7) 5_564 ?
K1 P2 3.461(6) 5_664 ?
K1 O1 2.691(14) 5_564 ?
K1 O1 2.612(13) . ?
K1 O2 3.224(13) . ?
K1 O3 3.264(12) 5_564 ?
K1 O5 2.585(13) 1_665 ?
K1 O5 2.589(13) 5_664 ?
K1 O8 3.260(12) 5_664 ?
P1 O1 1.486(12) . ?
P1 O2 1.541(11) . ?
P1 O3 1.490(11) . ?
P1 O4 1.591(12) . ?
P2 O4 1.594(11) . ?
P2 O5 1.473(12) . ?
P2 O6 1.529(11) . ?
P2 O7 1.518(11) . ?

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
Cs1 W1 Cs1 170.59(4) . 1_445 ?
Cs1 W1 Cs1 85.07(2) 6_545 1_445 ?
Cs1 W1 Cs1 86.75(3) 6_545 . ?
O2 W1 Cs1 68.9(4) 1_545 1_445 ?
O2 W1 Cs1 96.9(3) 1_545 6_545 ?
O2 W1 Cs1 107.5(4) 1_545 . ?
O2 W1 O3 83.2(4) 1_545 5_554 ?
O2 W1 O6 162.6(4) 1_545 . ?
O2 W1 O7 82.2(4) 1_545 5_554 ?
O3 W1 Cs1 130.2(3) 5_554 1_445 ?
O3 W1 Cs1 140.3(3) 5_554 6_545 ?
O3 W1 Cs1 56.2(3) 5_554 . ?
O6 W1 Cs1 100.5(3) . 6_545 ?
O6 W1 Cs1 113.7(4) . 1_445 ?
O6 W1 Cs1 72.4(4) . . ?
O6 W1 O3 82.6(4) . 5_554 ?
O6 W1 O7 85.2(4) . 5_554 ?
O7 W1 Cs1 140.3(3) 5_554 6_545 ?
O7 W1 Cs1 57.4(3) 5_554 1_445 ?
O7 W1 Cs1 131.6(3) 5_554 . ?
O7 W1 O3 79.2(4) 5_554 5_554 ?
O8 W1 Cs1 40.8(4) . 1_445 ?
O8 W1 Cs1 51.2(4) . 6_545 ?
O8 W1 Cs1 133.9(4) . . ?
O8 W1 O2 96.8(5) . 1_545 ?
O8 W1 O3 168.5(5) . 5_554 ?
O8 W1 O6 95.1(5) . . ?
O8 W1 O7 89.4(4) . 5_554 ?
O9 W1 Cs1 130.8(4) . 1_445 ?
O9 W1 Cs1 39.9(4) . . ?
O9 W1 Cs1 50.0(4) . 6_545 ?
O9 W1 O2 94.5(5) . 1_545 ?
O9 W1 O3 90.4(4) . 5_554 ?
O9 W1 O6 95.7(5) . . ?
O9 W1 O7 169.3(5) . 5_554 ?
O9 W1 O8 101.1(5) . . ?
O1 Cs1 W1 90.2(2) . 5_664 ?
O1 Cs1 O3 93.1(3) . 5_554 ?
O1 Cs1 O4 88.7(3) . 6_655 ?
O1 Cs1 O4 152.3(3) . 1_655 ?
O1 Cs1 O5 166.4(3) . 1_655 ?
O1 Cs1 O6 122.1(3) . 6_655 ?
O1 Cs1 O7 82.5(3) . 5_664 ?
O3 Cs1 W1 57.58(17) 5_554 5_664 ?
O3 Cs1 O4 105.9(3) 5_554 1_655 ?
O3 Cs1 O6 125.5(3) 5_554 6_655 ?
O3 Cs1 O7 113.0(3) 5_554 5_664 ?
O4 Cs1 W1 169.9(2) 6_655 5_664 ?
O4 Cs1 W1 83.7(2) 1_655 5_664 ?
O4 Cs1 O3 112.4(3) 6_655 5_554 ?
O4 Cs1 O4 101.8(3) 6_655 1_655 ?
O4 Cs1 O5 87.7(3) 6_655 1_655 ?
O4 Cs1 O6 40.2(2) 6_655 6_655 ?
O4 Cs1 O6 61.8(3) 1_655 6_655 ?
O4 Cs1 O7 71.8(2) 1_655 5_664 ?
O4 Cs1 O7 134.1(3) 6_655 5_664 ?
O5 Cs1 W1 91.0(2) 1_655 5_664 ?
O5 Cs1 O3 76.2(3) 1_655 5_554 ?
O5 Cs1 O4 41.2(2) 1_655 1_655 ?
O5 Cs1 O6 60.9(3) 1_655 6_655 ?
O5 Cs1 O7 109.2(3) 1_655 5_664 ?
O6 Cs1 W1 145.26(16) 6_655 5_664 ?
O7 Cs1 W1 55.65(17) 5_664 5_664 ?
O7 Cs1 O6 111.8(2) 5_664 6_655 ?
O8 Cs1 W1 102.46(19) 1_665 5_664 ?
O8 Cs1 W1 25.0(2) 5_664 5_664 ?
O8 Cs1 O1 65.3(3) 5_664 . ?
O8 Cs1 O1 79.9(3) 1_665 . ?
O8 Cs1 O3 159.1(2) 1_665 5_554 ?
O8 Cs1 O3 60.4(3) 5_664 5_554 ?
O8 Cs1 O4 75.2(3) 1_665 1_655 ?
O8 Cs1 O4 87.3(3) 1_665 6_655 ?
O8 Cs1 O4 151.4(3) 5_664 6_655 ?
O8 Cs1 O4 106.8(3) 5_664 1_655 ?
O8 Cs1 O5 113.0(3) 1_665 1_655 ?
O8 Cs1 O5 114.6(3) 5_664 1_655 ?
O8 Cs1 O6 167.6(3) 5_664 6_655 ?
O8 Cs1 O6 73.9(3) 1_665 6_655 ?
O8 Cs1 O7 46.8(3) 1_665 5_664 ?
O8 Cs1 O7 57.5(3) 5_664 5_664 ?
O8 Cs1 O8 99.1(4) 5_664 1_665 ?
O9 Cs1 W1 24.59(19) 5_664 5_664 ?
O9 Cs1 W1 106.63(19) . 5_664 ?
O9 Cs1 O1 93.1(3) . . ?
O9 Cs1 O1 114.5(3) 5_664 . ?
O9 Cs1 O3 62.7(3) 5_664 5_554 ?
O9 Cs1 O3 49.0(2) . 5_554 ?
O9 Cs1 O4 114.5(3) . 1_655 ?
O9 Cs1 O4 60.5(3) 5_664 1_655 ?
O9 Cs1 O4 63.4(3) . 6_655 ?
O9 Cs1 O4 156.0(3) 5_664 6_655 ?
O9 Cs1 O5 73.6(3) . 1_655 ?
O9 Cs1 O5 68.3(3) 5_664 1_655 ?
O9 Cs1 O6 121.0(3) 5_664 6_655 ?
O9 Cs1 O6 85.8(3) . 6_655 ?
O9 Cs1 O7 161.5(2) . 5_664 ?
O9 Cs1 O7 59.5(3) 5_664 5_664 ?
O9 Cs1 O8 104.3(3) . 5_664 ?
O9 Cs1 O8 49.6(3) 5_664 5_664 ?
O9 Cs1 O8 150.1(3) . 1_665 ?
O9 Cs1 O8 102.1(3) 5_664 1_665 ?
O9 Cs1 O9 107.2(4) . 5_664 ?
K1 K1 K1 175.02(6) 5_564 6_655 ?
P1 K1 K1 128.26(15) . 5_564 ?
P1 K1 K1 58.86(11) 5_564 5_564 ?
P1 K1 K1 123.66(13) 5_564 6_655 ?
P1 K1 K1 56.72(13) . 6_655 ?
P1 K1 P1 89.04(12) 5_564 . ?
P1 K1 P2 121.38(16) 5_564 5_664 ?
P2 K1 K1 63.30(11) 5_664 5_564 ?
P2 K1 K1 113.32(13) 5_664 6_655 ?
P2 K1 P1 136.91(19) 5_664 . ?
O1 K1 K1 45.5(3) 5_564 5_564 ?
O1 K1 K1 138.8(3) 5_564 6_655 ?
O1 K1 K1 47.2(3) . 6_655 ?
O1 K1 K1 137.1(3) . 5_564 ?
O1 K1 P1 23.2(3) . . ?
O1 K1 P1 25.0(2) 5_564 5_564 ?
O1 K1 P1 88.0(3) 5_564 . ?
O1 K1 P1 111.8(3) . 5_564 ?
O1 K1 P2 116.2(3) . 5_664 ?
O1 K1 P2 107.1(3) 5_564 5_664 ?
O1 K1 O1 106.7(3) . 5_564 ?
O1 K1 O2 67.3(3) 5_564 . ?
O1 K1 O2 49.4(3) . . ?
O1 K1 O3 48.4(3) 5_564 5_564 ?
O1 K1 O3 98.5(3) . 5_564 ?
O1 K1 O8 88.3(3) 5_564 5_664 ?
O1 K1 O8 71.8(4) . 5_664 ?
O2 K1 K1 112.2(2) . 5_564 ?
O2 K1 K1 72.4(2) . 6_655 ?
O2 K1 P1 26.3(2) . . ?
O2 K1 P1 63.4(2) . 5_564 ?
O2 K1 P2 156.3(3) . 5_664 ?
O2 K1 O3 50.1(3) . 5_564 ?
O2 K1 O8 99.3(3) . 5_664 ?
O3 K1 K1 83.9(2) 5_564 5_564 ?
O3 K1 K1 98.2(2) 5_564 6_655 ?
O3 K1 P1 75.8(2) 5_564 . ?
O3 K1 P1 25.8(2) 5_564 5_564 ?
O3 K1 P2 143.4(2) 5_564 5_664 ?
O5 K1 K1 45.0(3) 1_665 6_655 ?
O5 K1 K1 130.6(3) 1_665 5_564 ?
O5 K1 K1 44.9(3) 5_664 5_564 ?
O5 K1 K1 130.8(3) 5_664 6_655 ?
O5 K1 P1 113.3(3) 1_665 5_564 ?
O5 K1 P1 98.0(3) 1_665 . ?
O5 K1 P1 99.9(3) 5_664 5_564 ?
O5 K1 P1 154.7(3) 5_664 . ?
O5 K1 P2 96.5(3) 1_665 5_664 ?
O5 K1 P2 22.9(3) 5_664 5_664 ?
O5 K1 O1 137.9(4) 5_664 . ?
O5 K1 O1 92.2(4) 1_665 . ?
O5 K1 O1 138.2(4) 1_665 5_564 ?
O5 K1 O1 90.4(4) 5_664 5_564 ?
O5 K1 O2 102.3(4) 1_665 . ?
O5 K1 O2 156.1(4) 5_664 . ?
O5 K1 O3 120.6(4) 5_664 5_564 ?
O5 K1 O3 92.9(4) 1_665 5_564 ?
O5 K1 O5 100.0(3) 1_665 5_664 ?
O5 K1 O8 70.6(4) 5_664 5_664 ?
O5 K1 O8 133.4(4) 1_665 5_664 ?
O8 K1 K1 75.1(2) 5_664 5_564 ?
O8 K1 K1 106.5(2) 5_664 6_655 ?
O8 K1 P1 84.1(2) 5_664 . ?
O8 K1 P1 113.3(2) 5_664 5_564 ?
O8 K1 P2 57.1(2) 5_664 5_664 ?
O8 K1 O3 131.9(3) 5_664 5_564 ?
K1 P1 Cs1 128.71(14) 6_655 5_564 ?
K1 P1 Cs1 68.79(11) . 5_564 ?
K1 P1 K1 64.42(11) 6_655 . ?
O1 P1 Cs1 81.6(5) . 5_564 ?
O1 P1 K1 43.8(5) . . ?
O1 P1 K1 50.0(5) . 6_655 ?
O1 P1 O2 111.5(7) . . ?
O1 P1 O3 113.9(7) . . ?
O1 P1 O4 112.6(7) . . ?
O2 P1 Cs1 74.1(4) . 5_564 ?
O2 P1 K1 67.8(5) . . ?
O2 P1 K1 105.3(5) . 6_655 ?
O2 P1 O4 98.9(6) . . ?
O3 P1 Cs1 157.0(5) . 5_564 ?
O3 P1 K1 134.2(5) . . ?
O3 P1 K1 72.3(5) . 6_655 ?
O3 P1 O2 112.5(6) . . ?
O3 P1 O4 106.4(7) . . ?
O4 P1 Cs1 50.7(5) . 5_564 ?
O4 P1 K1 119.0(6) . . ?
O4 P1 K1 154.3(5) . 6_655 ?
Cs1 P2 Cs1 85.29(8) 1_455 5_564 ?
K1 P2 Cs1 80.80(12) 6_545 1_455 ?
K1 P2 Cs1 73.10(11) 1_445 1_455 ?
K1 P2 Cs1 137.84(14) 6_545 5_564 ?
K1 P2 Cs1 76.94(10) 1_445 5_564 ?
K1 P2 K1 60.96(9) 6_545 1_445 ?
O4 P2 Cs1 59.9(5) . 1_455 ?
O4 P2 Cs1 50.3(5) . 5_564 ?
O4 P2 K1 108.5(5) . 1_445 ?
O4 P2 K1 140.3(5) . 6_545 ?
O5 P2 Cs1 52.7(5) . 1_455 ?
O5 P2 Cs1 98.0(5) . 5_564 ?
O5 P2 K1 43.1(5) . 6_545 ?
O5 P2 K1 30.7(5) . 1_445 ?
O5 P2 O4 107.0(7) . . ?
O5 P2 O6 113.5(7) . . ?
O5 P2 O7 115.5(7) . . ?
O6 P2 Cs1 60.7(4) . 5_564 ?
O6 P2 Cs1 142.6(5) . 1_455 ?
O6 P2 K1 83.7(5) . 1_445 ?
O6 P2 K1 113.2(5) . 6_545 ?
O6 P2 O4 102.5(7) . . ?
O7 P2 Cs1 107.1(4) . 1_455 ?
O7 P2 Cs1 145.3(4) . 5_564 ?
O7 P2 K1 76.8(4) . 6_545 ?
O7 P2 K1 137.4(4) . 1_445 ?
O7 P2 O4 107.5(7) . . ?
O7 P2 O6 109.8(6) . . ?
K1 O1 Cs1 92.6(4) 6_655 . ?
K1 O1 Cs1 99.6(4) . . ?
K1 O1 K1 87.3(4) . 6_655 ?
P1 O1 Cs1 143.2(7) . . ?
P1 O1 K1 113.0(6) . . ?
P1 O1 K1 104.9(7) . 6_655 ?
W1 O2 K1 110.8(5) 1_565 . ?
P1 O2 W1 138.7(6) . 1_565 ?
P1 O2 K1 86.0(5) . . ?
W1 O3 Cs1 92.9(3) 6 6 ?
W1 O3 K1 104.3(4) 6 6_655 ?
K1 O3 Cs1 87.6(3) 6_655 6 ?
P1 O3 W1 135.2(6) . 6 ?
P1 O3 Cs1 131.9(5) . 6 ?
P1 O3 K1 82.0(5) . 6_655 ?
Cs1 O4 Cs1 107.2(3) 5_564 1_455 ?
P1 O4 Cs1 107.0(5) . 1_455 ?
P1 O4 Cs1 107.9(6) . 5_564 ?
P1 O4 P2 127.2(9) . . ?
P2 O4 Cs1 108.4(6) . 5_564 ?
P2 O4 Cs1 97.4(6) . 1_455 ?
K1 O5 Cs1 109.4(4) 6_545 1_455 ?
K1 O5 Cs1 101.5(4) 1_445 1_455 ?
K1 O5 K1 90.1(4) 1_445 6_545 ?
P2 O5 Cs1 107.2(6) . 1_455 ?
P2 O5 K1 114.0(7) . 6_545 ?
P2 O5 K1 132.4(7) . 1_445 ?
W1 O6 Cs1 130.9(4) . 5_564 ?
P2 O6 W1 129.8(6) . . ?
P2 O6 Cs1 98.0(5) . 5_564 ?
W1 O7 Cs1 92.6(3) 6 6_545 ?
P2 O7 W1 139.3(6) . 6 ?
P2 O7 Cs1 127.9(5) . 6_545 ?
W1 O8 Cs1 118.6(5) . 1_445 ?
W1 O8 Cs1 103.8(5) . 6_545 ?
W1 O8 K1 137.2(6) . 6_545 ?
Cs1 O8 Cs1 122.4(4) 6_545 1_445 ?
Cs1 O8 K1 89.6(3) 6_545 6_545 ?
Cs1 O8 K1 84.6(3) 1_445 6_545 ?
W1 O9 Cs1 119.5(5) . . ?
W1 O9 Cs1 105.4(5) . 6_545 ?
Cs1 O9 Cs1 128.0(3) . 6_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
