data_shi_5016_ilgu_twin1_hklf4
_audit_creation_date               2021-05-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/1'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(K6 O16 P4 Tb2)'
_chemical_formula_sum              'K3 O8 P2 Tb'
_chemical_formula_weight           466.16
_chemical_melting_point            ?
_chemical_oxdiff_formula           K3TbP2O8
_chemical_oxdiff_usercomment       K3Tb
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'K' 'K' 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Tb' 'Tb' -0.1723 4.1537
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             11
_space_group_name_H-M_alt          'P 1 21/m 1'
_space_group_name_Hall             '-P 2yb'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'

_cell_length_a                     7.4128(18)
_cell_length_b                     5.5975(16)
_cell_length_c                     9.458(5)
_cell_angle_alpha                  90
_cell_angle_beta                   90.65(3)
_cell_angle_gamma                  90
_cell_volume                       392.4(2)
_cell_formula_units_Z              2
_cell_measurement_reflns_used      975
_cell_measurement_temperature      293(2)
_cell_measurement_theta_max        27.8960
_cell_measurement_theta_min        2.7510
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      11.024
_exptl_absorpt_correction_T_max    0.829
_exptl_absorpt_correction_T_min    0.358
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      3.945
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         plate
_exptl_crystal_F_000               432
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -9 4 -1 0.0344
 10 1 5 0.0139
 -10 -1 -5 0.0209
 5 2 11 0.0244
 -5 -2 -12 0.0336
 1 7 -7 0.0528
 -1 -7 7 0.0537
 3 -2 -13 0.0337
 10 0 0 0.0037
 -10 0 -2 0.0191
 -10 1 5 0.0167

_exptl_crystal_size_max            0.126
_exptl_crystal_size_mid            0.069
_exptl_crystal_size_min            0.023
loop_
  _exptl_oxdiff_crystal_face_indexfrac_h
  _exptl_oxdiff_crystal_face_indexfrac_k
  _exptl_oxdiff_crystal_face_indexfrac_l
  _exptl_oxdiff_crystal_face_x
  _exptl_oxdiff_crystal_face_y
  _exptl_oxdiff_crystal_face_z
 -8.7474 4.2218 -1.4179 0.7596 0.6503 0.0096
 9.5206 1.4758 4.7015 -0.5335 -0.4536 -0.7138
 -9.5206 -1.4758 -4.7015 0.5335 0.4536 0.7138
 5.1818 1.6705 11.1154 0.0576 -0.6769 -0.7339
 -4.8876 -1.9611 -11.6778 -0.1105 0.6794 0.7668
 1.1498 6.7055 -6.5049 -0.1446 0.8207 -0.5263
 -1.1498 -6.7055 6.5049 0.1446 -0.8207 0.5263
 3.1293 -2.4375 -13.1918 -0.8157 0.4889 0.5033
 10.0065 0.0284 -0.0688 -0.7936 -0.2979 -0.4464
 -9.9834 -0.0119 -1.8900 0.7183 0.4110 0.5029
 -10.0528 0.9533 4.9455 1.0096 0.0892 0.2028

_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    ?
_diffrn_reflns_av_unetI/netI       0.0670
_diffrn_reflns_Laue_measured_fraction_full  0.994
_diffrn_reflns_Laue_measured_fraction_max  0.863
_diffrn_reflns_limit_h_max         9
_diffrn_reflns_limit_h_min         -9
_diffrn_reflns_limit_k_max         7
_diffrn_reflns_limit_k_min         -6
_diffrn_reflns_limit_l_max         12
_diffrn_reflns_limit_l_min         -11
_diffrn_reflns_number              1879
_diffrn_reflns_point_group_measured_fraction_full  0.994
_diffrn_reflns_point_group_measured_fraction_max  0.863
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           29.259
_diffrn_reflns_theta_min           2.153
_diffrn_ambient_temperature        293(2)
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   16.1593
_diffrn_detector_type              Eos
_diffrn_measured_fraction_theta_full  0.994
_diffrn_measured_fraction_theta_max  0.863
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -22.00  37.00   1.00   15.00    --  -15.29  85.00-100.00   59
  2  ω    -10.00  36.00   1.00   15.00    --   17.94  85.00-100.00   46
  3  ω    -34.00  48.00   1.00   15.00    --   17.94 -85.00 141.00   82
  4  ω    -38.00  11.00   1.00   15.00    --  -15.29 -77.00-120.00   49
  5  ω    -86.00 -39.00   1.00   15.00    --  -15.29-178.00 -60.00   47
  6  ω     -8.00  33.00   1.00   15.00    --   17.94  77.00  30.00   41
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'Xcalibur, Eos'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0791325000
_diffrn_orient_matrix_UB_12        0.0286483000
_diffrn_orient_matrix_UB_13        0.0377686000
_diffrn_orient_matrix_UB_21        -0.0303681000
_diffrn_orient_matrix_UB_22        0.0717973000
_diffrn_orient_matrix_UB_23        -0.0575273000
_diffrn_orient_matrix_UB_31        -0.0445352000
_diffrn_orient_matrix_UB_32        -0.1001549000
_diffrn_orient_matrix_UB_33        -0.0302079000
_diffrn_radiation_monochromator    graphite
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     'fine-focus sealed X-ray tube'
_diffrn_source_type                'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1593
_reflns_number_total               1879
_reflns_special_details
;
 _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         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection         'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction          'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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           5.646
_refine_diff_density_min           -2.465
_refine_diff_density_rms           0.366
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.020
_refine_ls_hydrogen_treatment      undef
_refine_ls_matrix_type             full
_refine_ls_number_parameters       80
_refine_ls_number_reflns           1879
_refine_ls_number_restraints       6
_refine_ls_R_factor_all            0.0604
_refine_ls_R_factor_gt             0.0499
_refine_ls_restrained_S_all        1.019
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0676P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1100
_refine_ls_wR_factor_ref           0.1128
_refine_special_details
;
 Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.550(2)
 0.450(2)
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.2
;
_atom_sites_solution_hydrogens     .
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 Tb1 Tb -0.00690(10) 0.250000 0.21140(9) 0.0108(2) Uani 1 2 d S T P . .
 K2 K 0.7951(4) 0.750000 0.4188(4) 0.0144(7) Uani 1 2 d S T P . .
 K1 K 0.3643(4) -0.250000 0.0897(4) 0.0169(7) Uani 1 2 d S T P . .
 K3 K 0.5037(5) 0.750000 0.6929(4) 0.0169(7) Uani 1 2 d S T P . .
 P1 P -0.1900(5) -0.250000 0.0735(4) 0.0080(8) Uani 1 2 d S T P . .
 P2 P 0.2288(5) 0.750000 0.4114(5) 0.0074(7) Uani 1 2 d S T P . .
 O4 O 0.1514(11) 0.5256(13) 0.3366(8) 0.0145(17) Uani 1 1 d . . . . .
 O1 O -0.2410(11) -0.0264(13) 0.1571(8) 0.0145(17) Uani 1 1 d . . . . .
 O6 O 0.1724(16) 0.750000 0.5676(11) 0.013(2) Uani 1 2 d S T P . .
 O3 O -0.2818(14) -0.250000 -0.0730(11) 0.014(2) Uani 1 2 d S T P . .
 O2 O 0.0145(14) -0.250000 0.0426(12) 0.016(2) Uani 1 2 d S T P . .
 O5 O 0.4337(13) 0.750000 0.3980(12) 0.015(2) Uani 1 2 d S TU P . .


_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
 Tb1 K2 3.728(2) 1_455 ?
 Tb1 K2 3.817(4) 3_666 ?
 Tb1 K2 3.728(2) 1_445 ?
 Tb1 K3 3.802(4) 3_566 ?
 Tb1 P1 3.079(4) 3 ?
 Tb1 O4 2.264(7) 4_565 ?
 Tb1 O4 2.264(7) . ?
 Tb1 O1 2.377(7) 4_565 ?
 Tb1 O1 2.377(8) . ?
 Tb1 O6 2.436(11) 3_566 ?
 Tb1 O3 2.521(11) 3 ?
 Tb1 O2 2.402(11) 3 ?
 K2 P2 3.216(5) 1_655 ?
 K2 P2 3.233(3) 3_676 ?
 K2 O4 2.805(8) 3_666 ?
 K2 O4 3.034(8) 4_675 ?
 K2 O4 3.034(8) 1_655 ?
 K2 O4 2.805(8) 2_656 ?
 K2 O1 2.784(8) 4_665 ?
 K2 O1 2.784(8) 1_665 ?
 K2 O6 3.116(12) 1_655 ?
 K2 O6 2.8119(14) 3_666 ?
 K2 O6 2.8119(14) 3_676 ?
 K2 O5 2.684(11) . ?
 K1 P2 3.215(6) 1_545 ?
 K1 O4 3.100(9) 4_565 ?
 K1 O4 3.100(9) 1_545 ?
 K1 O1 2.938(8) 2_545 ?
 K1 O1 3.239(8) 1_655 ?
 K1 O1 2.938(8) 3 ?
 K1 O1 3.239(8) 4_655 ?
 K1 O3 2.869(3) 3_545 ?
 K1 O3 3.057(11) 1_655 ?
 K1 O3 2.869(3) 3 ?
 K1 O2 2.626(11) . ?
 K1 O5 2.955(12) 1_545 ?
 K3 P2 3.575(3) 3_666 ?
 K3 P2 3.575(3) 3_676 ?
 K3 O4 3.002(8) 3_666 ?
 K3 O4 3.002(8) 2_656 ?
 K3 O1 2.874(8) 3_566 ?
 K3 O1 2.874(8) 2_556 ?
 K3 O6 2.715(12) . ?
 K3 O3 2.711(11) 1_666 ?
 K3 O5 2.966(4) 3_666 ?
 K3 O5 2.966(4) 3_676 ?
 K3 O5 2.831(12) . ?
 P1 O1 1.530(8) . ?
 P1 O1 1.530(8) 4 ?
 P1 O3 1.537(11) . ?
 P1 O2 1.547(11) . ?
 P2 P2 0.000(11) 4_575 ?
 P2 O4 1.548(7) 4_575 ?
 P2 O4 1.548(7) . ?
 P2 O6 1.540(11) . ?
 P2 O5 1.526(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
 K2 Tb1 K2 97.30(8) 1_455 1_445 ?
 K2 Tb1 K2 71.23(7) 1_455 3_666 ?
 K2 Tb1 K2 71.23(7) 1_445 3_666 ?
 K2 Tb1 K3 59.11(5) 1_445 3_566 ?
 K2 Tb1 K3 59.11(5) 1_455 3_566 ?
 K3 Tb1 K2 99.86(8) 3_566 3_666 ?
 P1 Tb1 K2 127.42(9) 3 3_666 ?
 P1 Tb1 K2 130.83(4) 3 1_445 ?
 P1 Tb1 K2 130.83(4) 3 1_455 ?
 P1 Tb1 K3 132.72(10) 3 3_566 ?
 O4 Tb1 K2 116.2(2) 4_565 1_455 ?
 O4 Tb1 K2 46.8(2) . 3_666 ?
 O4 Tb1 K2 46.8(2) 4_565 3_666 ?
 O4 Tb1 K2 54.4(2) . 1_455 ?
 O4 Tb1 K2 116.2(2) . 1_445 ?
 O4 Tb1 K2 54.4(2) 4_565 1_445 ?
 O4 Tb1 K3 111.9(2) 4_565 3_566 ?
 O4 Tb1 K3 111.9(2) . 3_566 ?
 O4 Tb1 P1 102.1(2) 4_565 3 ?
 O4 Tb1 P1 102.1(2) . 3 ?
 O4 Tb1 O4 85.9(4) 4_565 . ?
 O4 Tb1 O1 158.3(3) 4_565 4_565 ?
 O4 Tb1 O1 92.4(3) . 4_565 ?
 O4 Tb1 O1 158.3(3) . . ?
 O4 Tb1 O1 92.4(3) 4_565 . ?
 O4 Tb1 O6 79.3(3) 4_565 3_566 ?
 O4 Tb1 O6 79.3(3) . 3_566 ?
 O4 Tb1 O3 80.4(3) . 3 ?
 O4 Tb1 O3 80.4(3) 4_565 3 ?
 O4 Tb1 O2 122.0(2) . 3 ?
 O4 Tb1 O2 122.0(2) 4_565 3 ?
 O1 Tb1 K2 108.15(19) . 1_455 ?
 O1 Tb1 K2 48.25(19) . 1_445 ?
 O1 Tb1 K2 48.25(19) 4_565 1_455 ?
 O1 Tb1 K2 108.15(19) 4_565 1_445 ?
 O1 Tb1 K2 119.31(19) 4_565 3_666 ?
 O1 Tb1 K2 119.31(19) . 3_666 ?
 O1 Tb1 K3 49.06(19) . 3_566 ?
 O1 Tb1 K3 49.06(19) 4_565 3_566 ?
 O1 Tb1 P1 99.4(2) 4_565 3 ?
 O1 Tb1 P1 99.4(2) . 3 ?
 O1 Tb1 O1 81.2(4) . 4_565 ?
 O1 Tb1 O6 79.2(3) . 3_566 ?
 O1 Tb1 O6 79.2(3) 4_565 3_566 ?
 O1 Tb1 O3 120.7(2) 4_565 3 ?
 O1 Tb1 O3 120.7(2) . 3 ?
 O1 Tb1 O2 77.0(3) . 3 ?
 O1 Tb1 O2 77.0(3) 4_565 3 ?
 O6 Tb1 K2 48.96(5) 3_566 1_445 ?
 O6 Tb1 K2 48.96(5) 3_566 1_455 ?
 O6 Tb1 K2 54.5(3) 3_566 3_666 ?
 O6 Tb1 K3 45.3(3) 3_566 3_566 ?
 O6 Tb1 P1 178.1(3) 3_566 3 ?
 O6 Tb1 O3 152.1(4) 3_566 3 ?
 O3 Tb1 K2 127.93(9) 3 1_445 ?
 O3 Tb1 K2 97.6(2) 3 3_666 ?
 O3 Tb1 K2 127.93(9) 3 1_455 ?
 O3 Tb1 K3 162.5(3) 3 3_566 ?
 O3 Tb1 P1 29.8(2) 3 3 ?
 O2 Tb1 K2 121.42(13) 3 1_455 ?
 O2 Tb1 K2 121.42(13) 3 1_445 ?
 O2 Tb1 K2 157.1(3) 3 3_666 ?
 O2 Tb1 K3 103.1(3) 3 3_566 ?
 O2 Tb1 P1 29.6(3) 3 3 ?
 O2 Tb1 O6 148.4(4) 3 3_566 ?
 O2 Tb1 O3 59.4(3) 3 3 ?
 P2 K2 P2 94.09(10) 1_655 3_676 ?
 O4 K2 P2 83.45(19) 3_666 1_655 ?
 O4 K2 P2 122.59(18) 1_655 3_676 ?
 O4 K2 P2 94.27(18) 3_666 3_676 ?
 O4 K2 P2 28.50(14) 1_655 1_655 ?
 O4 K2 P2 28.50(14) 4_675 1_655 ?
 O4 K2 P2 83.45(19) 2_656 1_655 ?
 O4 K2 P2 28.61(16) 2_656 3_676 ?
 O4 K2 P2 79.72(16) 4_675 3_676 ?
 O4 K2 O4 66.7(3) 2_656 3_666 ?
 O4 K2 O4 82.4(2) 3_666 1_655 ?
 O4 K2 O4 48.9(3) 4_675 1_655 ?
 O4 K2 O4 108.88(18) 3_666 4_675 ?
 O4 K2 O4 82.4(2) 2_656 4_675 ?
 O4 K2 O4 108.88(18) 2_656 1_655 ?
 O4 K2 O6 53.4(3) 3_666 3_666 ?
 O4 K2 O6 48.4(2) 1_655 1_655 ?
 O4 K2 O6 119.9(3) 3_666 3_676 ?
 O4 K2 O6 53.4(3) 2_656 3_676 ?
 O4 K2 O6 119.9(3) 2_656 3_666 ?
 O4 K2 O6 48.4(2) 4_675 1_655 ?
 O4 K2 O6 60.6(2) 2_656 1_655 ?
 O4 K2 O6 60.6(2) 3_666 1_655 ?
 O1 K2 P2 93.8(2) 1_665 1_655 ?
 O1 K2 P2 92.71(16) 1_665 3_676 ?
 O1 K2 P2 145.66(18) 4_665 3_676 ?
 O1 K2 P2 93.8(2) 4_665 1_655 ?
 O1 K2 O4 70.2(2) 1_665 4_675 ?
 O1 K2 O4 91.9(2) 4_665 4_675 ?
 O1 K2 O4 119.8(2) 1_665 2_656 ?
 O1 K2 O4 70.2(2) 4_665 1_655 ?
 O1 K2 O4 119.8(2) 4_665 3_666 ?
 O1 K2 O4 172.7(2) 4_665 2_656 ?
 O1 K2 O4 91.9(2) 1_665 1_655 ?
 O1 K2 O4 172.7(2) 1_665 3_666 ?
 O1 K2 O1 53.4(3) 4_665 1_665 ?
 O1 K2 O6 118.6(3) 4_665 1_655 ?
 O1 K2 O6 118.6(3) 1_665 1_655 ?
 O1 K2 O6 66.5(3) 1_665 3_676 ?
 O1 K2 O6 119.7(3) 4_665 3_676 ?
 O1 K2 O6 119.7(3) 1_665 3_666 ?
 O1 K2 O6 66.5(3) 4_665 3_666 ?
 O6 K2 P2 85.2(2) 3_676 1_655 ?
 O6 K2 P2 28.1(2) 1_655 1_655 ?
 O6 K2 P2 28.4(2) 3_676 3_676 ?
 O6 K2 P2 80.19(13) 1_655 3_676 ?
 O6 K2 P2 85.2(2) 3_666 1_655 ?
 O6 K2 P2 147.6(3) 3_666 3_676 ?
 O6 K2 O4 110.5(3) 3_676 1_655 ?
 O6 K2 O4 61.6(3) 3_666 1_655 ?
 O6 K2 O4 110.5(3) 3_666 4_675 ?
 O6 K2 O4 61.6(3) 3_676 4_675 ?
 O6 K2 O6 84.4(2) 3_676 1_655 ?
 O6 K2 O6 84.4(2) 3_666 1_655 ?
 O6 K2 O6 168.9(5) 3_676 3_666 ?
 O5 K2 P2 174.5(3) . 1_655 ?
 O5 K2 P2 88.64(16) . 3_676 ?
 O5 K2 O4 148.5(2) . 4_675 ?
 O5 K2 O4 101.1(3) . 3_666 ?
 O5 K2 O4 148.5(2) . 1_655 ?
 O5 K2 O4 101.1(3) . 2_656 ?
 O5 K2 O1 81.3(3) . 1_665 ?
 O5 K2 O1 81.3(3) . 4_665 ?
 O5 K2 O6 95.1(2) . 3_676 ?
 O5 K2 O6 95.1(2) . 3_666 ?
 O5 K2 O6 157.4(4) . 1_655 ?
 P2 K1 O1 96.02(17) 1_545 1_655 ?
 P2 K1 O1 96.02(17) 1_545 4_655 ?
 O4 K1 P2 28.32(14) 4_565 1_545 ?
 O4 K1 P2 28.32(14) 1_545 1_545 ?
 O4 K1 O4 47.8(3) 4_565 1_545 ?
 O4 K1 O1 118.3(2) 4_565 4_655 ?
 O4 K1 O1 99.3(2) 1_545 4_655 ?
 O4 K1 O1 118.3(2) 1_545 1_655 ?
 O4 K1 O1 99.3(2) 4_565 1_655 ?
 O1 K1 P2 130.86(18) 2_545 1_545 ?
 O1 K1 P2 130.86(18) 3 1_545 ?
 O1 K1 O4 131.0(2) 3 1_545 ?
 O1 K1 O4 131.0(2) 2_545 4_565 ?
 O1 K1 O4 103.2(2) 2_545 1_545 ?
 O1 K1 O4 103.2(2) 3 4_565 ?
 O1 K1 O1 129.21(16) 2_545 1_655 ?
 O1 K1 O1 103.01(19) 2_545 4_655 ?
 O1 K1 O1 103.01(19) 3 1_655 ?
 O1 K1 O1 45.5(3) 1_655 4_655 ?
 O1 K1 O1 129.21(16) 3 4_655 ?
 O1 K1 O1 63.6(3) 2_545 3 ?
 O1 K1 O3 82.0(2) 2_545 1_655 ?
 O1 K1 O3 82.0(2) 3 1_655 ?
 O1 K1 O5 146.43(16) 2_545 1_545 ?
 O1 K1 O5 146.43(16) 3 1_545 ?
 O3 K1 P2 139.1(2) 1_655 1_545 ?
 O3 K1 P2 89.0(2) 3 1_545 ?
 O3 K1 P2 89.0(2) 3_545 1_545 ?
 O3 K1 O4 145.8(2) 1_655 4_565 ?
 O3 K1 O4 145.8(2) 1_655 1_545 ?
 O3 K1 O4 109.1(3) 3 1_545 ?
 O3 K1 O4 62.4(3) 3_545 1_545 ?
 O3 K1 O4 109.1(3) 3_545 4_565 ?
 O3 K1 O4 62.4(3) 3 4_565 ?
 O3 K1 O1 125.4(3) 3_545 1_655 ?
 O3 K1 O1 79.9(2) 3 1_655 ?
 O3 K1 O1 79.9(2) 3_545 4_655 ?
 O3 K1 O1 114.0(3) 3 2_545 ?
 O3 K1 O1 114.0(3) 3_545 3 ?
 O3 K1 O1 47.2(2) 1_655 1_655 ?
 O3 K1 O1 51.6(3) 3_545 2_545 ?
 O3 K1 O1 51.6(3) 3 3 ?
 O3 K1 O1 125.4(3) 3 4_655 ?
 O3 K1 O1 47.2(2) 1_655 4_655 ?
 O3 K1 O3 99.0(2) 3_545 1_655 ?
 O3 K1 O3 154.7(4) 3_545 3 ?
 O3 K1 O3 99.0(2) 3 1_655 ?
 O3 K1 O5 95.1(2) 3 1_545 ?
 O3 K1 O5 95.1(2) 3_545 1_545 ?
 O2 K1 P2 80.9(3) . 1_545 ?
 O2 K1 O4 67.5(3) . 4_565 ?
 O2 K1 O4 67.5(3) . 1_545 ?
 O2 K1 O1 157.14(14) . 1_655 ?
 O2 K1 O1 64.4(3) . 3 ?
 O2 K1 O1 64.4(3) . 2_545 ?
 O2 K1 O1 157.14(14) . 4_655 ?
 O2 K1 O3 77.4(2) . 3_545 ?
 O2 K1 O3 140.0(3) . 1_655 ?
 O2 K1 O3 77.4(2) . 3 ?
 O2 K1 O5 109.2(3) . 1_545 ?
 O5 K1 P2 28.2(2) 1_545 1_545 ?
 O5 K1 O4 48.8(2) 1_545 1_545 ?
 O5 K1 O4 48.8(2) 1_545 4_565 ?
 O5 K1 O1 70.1(2) 1_545 4_655 ?
 O5 K1 O1 70.1(2) 1_545 1_655 ?
 O5 K1 O3 110.9(3) 1_545 1_655 ?
 K2 K3 P2 55.21(8) . 3_666 ?
 K2 K3 P2 55.21(8) . 3_676 ?
 P2 K3 P2 103.04(13) 3_676 3_666 ?
 O4 K3 K2 51.58(17) 2_656 . ?
 O4 K3 K2 51.58(17) 3_666 . ?
 O4 K3 P2 84.31(17) 3_666 3_676 ?
 O4 K3 P2 84.31(17) 2_656 3_666 ?
 O4 K3 P2 25.36(15) 2_656 3_676 ?
 O4 K3 P2 25.36(15) 3_666 3_666 ?
 O4 K3 O4 61.8(3) 2_656 3_666 ?
 O1 K3 K2 144.87(17) 3_566 . ?
 O1 K3 K2 144.87(16) 2_556 . ?
 O1 K3 P2 159.81(18) 3_566 3_666 ?
 O1 K3 P2 95.49(16) 2_556 3_666 ?
 O1 K3 P2 159.81(18) 2_556 3_676 ?
 O1 K3 P2 95.49(16) 3_566 3_676 ?
 O1 K3 O4 154.8(2) 3_566 3_666 ?
 O1 K3 O4 110.6(2) 3_566 2_656 ?
 O1 K3 O4 110.6(2) 2_556 3_666 ?
 O1 K3 O4 154.8(2) 2_556 2_656 ?
 O1 K3 O1 65.1(3) 2_556 3_566 ?
 O1 K3 O5 139.5(3) 2_556 3_676 ?
 O1 K3 O5 75.2(2) 3_566 3_676 ?
 O1 K3 O5 139.5(3) 3_566 3_666 ?
 O1 K3 O5 75.2(2) 2_556 3_666 ?
 O6 K3 K2 104.3(3) . . ?
 O6 K3 P2 112.43(15) . 3_676 ?
 O6 K3 P2 112.43(15) . 3_666 ?
 O6 K3 O4 136.6(2) . 3_666 ?
 O6 K3 O4 136.6(2) . 2_656 ?
 O6 K3 O1 66.5(3) . 2_556 ?
 O6 K3 O1 66.5(3) . 3_566 ?
 O6 K3 O5 91.0(2) . 3_676 ?
 O6 K3 O5 91.0(2) . 3_666 ?
 O6 K3 O5 54.2(3) . . ?
 O3 K3 K2 104.6(3) 1_666 . ?
 O3 K3 P2 84.44(17) 1_666 3_676 ?
 O3 K3 P2 84.44(17) 1_666 3_666 ?
 O3 K3 O4 65.4(3) 1_666 3_666 ?
 O3 K3 O4 65.4(3) 1_666 2_656 ?
 O3 K3 O1 89.5(3) 1_666 2_556 ?
 O3 K3 O1 89.5(3) 1_666 3_566 ?
 O3 K3 O6 151.1(4) 1_666 . ?
 O3 K3 O5 98.3(2) 1_666 3_676 ?
 O3 K3 O5 98.3(2) 1_666 3_666 ?
 O3 K3 O5 154.6(3) 1_666 . ?
 O5 K3 K2 71.1(2) 3_676 . ?
 O5 K3 K2 71.1(2) 3_666 . ?
 O5 K3 K2 50.1(2) . . ?
 O5 K3 P2 124.7(2) 3_676 3_666 ?
 O5 K3 P2 124.7(2) 3_666 3_676 ?
 O5 K3 P2 24.81(19) 3_666 3_666 ?
 O5 K3 P2 79.88(16) . 3_676 ?
 O5 K3 P2 79.88(16) . 3_666 ?
 O5 K3 P2 24.81(19) 3_676 3_676 ?
 O5 K3 O4 49.6(2) 3_666 3_666 ?
 O5 K3 O4 93.2(2) . 3_666 ?
 O5 K3 O4 93.2(2) . 2_656 ?
 O5 K3 O4 108.8(3) 3_666 2_656 ?
 O5 K3 O4 108.8(3) 3_676 3_666 ?
 O5 K3 O4 49.6(2) 3_676 2_656 ?
 O5 K3 O1 111.6(2) . 3_566 ?
 O5 K3 O1 111.6(2) . 2_556 ?
 O5 K3 O5 75.1(2) . 3_676 ?
 O5 K3 O5 75.1(2) . 3_666 ?
 O5 K3 O5 141.4(4) 3_666 3_676 ?
 Tb1 P1 K2 153.65(15) 3 1_445 ?
 Tb1 P1 K1 77.69(9) 3 3_545 ?
 Tb1 P1 K1 77.69(9) 3 3 ?
 Tb1 P1 K1 121.60(15) 3 1_455 ?
 K2 P1 K1 115.55(9) 1_445 3_545 ?
 K2 P1 K1 115.55(9) 1_445 3 ?
 K2 P1 K1 84.76(13) 1_445 1_455 ?
 K1 P1 K1 69.56(9) 1_455 3_545 ?
 K1 P1 K1 108.86(14) 3_545 3 ?
 K1 P1 K1 69.56(9) 1_455 3 ?
 O1 P1 Tb1 125.1(3) . 3 ?
 O1 P1 Tb1 125.1(3) 4 3 ?
 O1 P1 K2 58.1(3) . 1_445 ?
 O1 P1 K2 58.1(3) 4 1_445 ?
 O1 P1 K1 143.5(4) 4 3 ?
 O1 P1 K1 58.2(3) 4 3_545 ?
 O1 P1 K1 73.9(3) . 1_455 ?
 O1 P1 K1 73.9(3) 4 1_455 ?
 O1 P1 K1 58.2(3) . 3 ?
 O1 P1 K1 143.5(4) . 3_545 ?
 O1 P1 O1 109.7(6) 4 . ?
 O1 P1 O3 110.9(4) 4 . ?
 O1 P1 O3 110.9(4) . . ?
 O1 P1 O2 110.2(4) . . ?
 O1 P1 O2 110.2(4) 4 . ?
 O3 P1 Tb1 54.6(4) . 3 ?
 O3 P1 K2 151.8(5) . 1_445 ?
 O3 P1 K1 55.62(11) . 3_545 ?
 O3 P1 K1 67.0(4) . 1_455 ?
 O3 P1 K1 55.62(11) . 3 ?
 O3 P1 O2 104.7(6) . . ?
 O2 P1 Tb1 50.2(4) . 3 ?
 O2 P1 K2 103.5(5) . 1_445 ?
 O2 P1 K1 106.2(3) . 3 ?
 O2 P1 K1 106.2(3) . 3_545 ?
 O2 P1 K1 171.8(5) . 1_455 ?
 K2 P2 K2 85.91(10) 1_455 3_676 ?
 K2 P2 K2 119.93(16) 3_676 3_666 ?
 K2 P2 K2 85.91(10) 1_455 3_666 ?
 K2 P2 K3 124.32(8) 1_455 3_676 ?
 K2 P2 K3 148.04(14) 3_666 3_676 ?
 K2 P2 K3 59.54(8) 3_676 3_676 ?
 K2 P2 K3 148.04(14) 3_676 3_666 ?
 K2 P2 K3 124.32(8) 1_455 3_666 ?
 K2 P2 K3 59.54(8) 3_666 3_666 ?
 K1 P2 K2 119.32(8) 1_565 3_666 ?
 K1 P2 K2 110.11(15) 1_565 1_455 ?
 K1 P2 K2 119.32(8) 1_565 3_676 ?
 K1 P2 K3 63.82(9) 1_565 3_676 ?
 K1 P2 K3 63.82(9) 1_565 3_666 ?
 K3 P2 K3 103.04(13) 3_676 3_666 ?
 P2 P2 K2 0(10) 4_575 3_666 ?
 P2 P2 K2 0(10) 4_575 1_455 ?
 P2 P2 K2 0(10) 4_575 3_676 ?
 P2 P2 K1 0(10) 4_575 1_565 ?
 P2 P2 K3 0(10) 4_575 3_666 ?
 P2 P2 K3 0(10) 4_575 3_676 ?
 P2 P2 O4 0(10) 4_575 4_575 ?
 P2 P2 O4 0(10) 4_575 . ?
 P2 P2 O6 0(10) 4_575 . ?
 P2 P2 O5 0(10) 4_575 . ?
 O4 P2 K2 69.2(3) 4_575 1_455 ?
 O4 P2 K2 155.1(4) . 3_676 ?
 O4 P2 K2 60.1(3) . 3_666 ?
 O4 P2 K2 60.1(3) 4_575 3_676 ?
 O4 P2 K2 69.2(3) . 1_455 ?
 O4 P2 K2 155.1(4) 4_575 3_666 ?
 O4 P2 K1 71.7(3) 4_575 1_565 ?
 O4 P2 K1 71.7(3) . 1_565 ?
 O4 P2 K3 56.1(3) 4_575 3_676 ?
 O4 P2 K3 135.5(4) 4_575 3_666 ?
 O4 P2 K3 56.1(3) . 3_666 ?
 O4 P2 K3 135.5(4) . 3_676 ?
 O4 P2 O4 108.5(6) . 4_575 ?
 O6 P2 K2 60.42(9) . 3_676 ?
 O6 P2 K2 60.42(9) . 3_666 ?
 O6 P2 K2 72.3(5) . 1_455 ?
 O6 P2 K1 177.5(5) . 1_565 ?
 O6 P2 K3 115.0(2) . 3_666 ?
 O6 P2 K3 115.0(2) . 3_676 ?
 O6 P2 O4 109.5(4) . . ?
 O6 P2 O4 109.5(4) . 4_575 ?
 O5 P2 K2 95.8(2) . 3_666 ?
 O5 P2 K2 176.5(5) . 1_455 ?
 O5 P2 K2 95.8(2) . 3_676 ?
 O5 P2 K1 66.4(5) . 1_565 ?
 O5 P2 K3 54.63(14) . 3_666 ?
 O5 P2 K3 54.63(14) . 3_676 ?
 O5 P2 O4 109.0(4) . . ?
 O5 P2 O4 109.0(4) . 4_575 ?
 O5 P2 O6 111.2(6) . . ?
 Tb1 O4 K2 97.1(3) . 3_666 ?
 Tb1 O4 K2 88.2(2) . 1_455 ?
 Tb1 O4 K1 98.5(3) . 1_565 ?
 Tb1 O4 K3 92.2(2) . 3_666 ?
 K2 O4 K2 97.6(2) 3_666 1_455 ?
 K2 O4 K1 140.9(3) 3_666 1_565 ?
 K2 O4 K1 118.5(3) 1_455 1_565 ?
 K2 O4 K3 71.4(2) 3_666 3_666 ?
 K3 O4 K2 169.0(3) 3_666 1_455 ?
 K3 O4 K1 72.34(19) 3_666 1_565 ?
 P2 O4 Tb1 168.1(5) 4_575 . ?
 P2 O4 Tb1 168.1(5) . . ?
 P2 O4 K2 82.3(3) . 1_455 ?
 P2 O4 K2 91.2(4) 4_575 3_666 ?
 P2 O4 K2 91.2(4) . 3_666 ?
 P2 O4 K2 82.3(3) 4_575 1_455 ?
 P2 O4 K1 80.0(3) . 1_565 ?
 P2 O4 K1 80.0(3) 4_575 1_565 ?
 P2 O4 K3 98.5(4) . 3_666 ?
 P2 O4 K3 98.5(4) 4_575 3_666 ?
 P2 O4 P2 0.0(3) 4_575 . ?
 Tb1 O1 K2 92.2(2) . 1_445 ?
 Tb1 O1 K1 161.8(3) . 1_455 ?
 Tb1 O1 K1 92.8(2) . 3 ?
 Tb1 O1 K3 92.3(2) . 3_566 ?
 K2 O1 K1 94.5(2) 1_445 1_455 ?
 K2 O1 K1 165.7(3) 1_445 3 ?
 K2 O1 K3 82.1(2) 1_445 3_566 ?
 K1 O1 K1 76.99(19) 3 1_455 ?
 K3 O1 K1 71.92(19) 3_566 1_455 ?
 K3 O1 K1 84.4(2) 3_566 3 ?
 P1 O1 Tb1 117.4(4) . . ?
 P1 O1 K2 94.0(4) . 1_445 ?
 P1 O1 K1 79.1(3) . 1_455 ?
 P1 O1 K1 95.5(4) . 3 ?
 P1 O1 K3 150.2(5) . 3_566 ?
 Tb1 O6 K2 90.3(2) 3_566 3_676 ?
 Tb1 O6 K2 90.3(2) 3_566 3_666 ?
 Tb1 O6 K2 86.0(3) 3_566 1_455 ?
 Tb1 O6 K3 95.0(4) 3_566 . ?
 K2 O6 K2 95.6(2) 3_676 1_455 ?
 K2 O6 K2 168.9(5) 3_676 3_666 ?
 K2 O6 K2 95.6(2) 3_666 1_455 ?
 K3 O6 K2 179.0(4) . 1_455 ?
 K3 O6 K2 84.5(2) . 3_676 ?
 K3 O6 K2 84.5(2) . 3_666 ?
 P2 O6 Tb1 165.5(7) . 3_566 ?
 P2 O6 Tb1 165.5(7) 4_575 3_566 ?
 P2 O6 K2 91.1(2) 4_575 3_676 ?
 P2 O6 K2 79.6(4) . 1_455 ?
 P2 O6 K2 91.1(2) . 3_676 ?
 P2 O6 K2 91.1(2) . 3_666 ?
 P2 O6 K2 91.1(2) 4_575 3_666 ?
 P2 O6 K2 79.6(4) 4_575 1_455 ?
 P2 O6 K3 99.5(6) 4_575 . ?
 P2 O6 K3 99.5(6) . . ?
 P2 O6 P2 0.0(3) 4_575 . ?
 Tb1 O3 K1 98.8(2) 3 3_545 ?
 Tb1 O3 K1 179.0(4) 3 1_455 ?
 Tb1 O3 K1 98.8(2) 3 3 ?
 Tb1 O3 K3 94.0(4) 3 1_444 ?
 K1 O3 K1 81.0(2) 3 1_455 ?
 K1 O3 K1 81.0(2) 3_545 1_455 ?
 K1 O3 K1 154.7(4) 3_545 3 ?
 K3 O3 K1 85.0(3) 1_444 1_455 ?
 K3 O3 K1 80.4(2) 1_444 3_545 ?
 K3 O3 K1 80.4(2) 1_444 3 ?
 P1 O3 Tb1 95.6(5) . 3 ?
 P1 O3 K1 98.1(2) . 3 ?
 P1 O3 K1 98.1(2) . 3_545 ?
 P1 O3 K1 85.4(5) . 1_455 ?
 P1 O3 K3 170.4(7) . 1_444 ?
 Tb1 O2 K1 100.5(4) 3 . ?
 P1 O2 Tb1 100.2(5) . 3 ?
 P1 O2 K1 159.3(7) . . ?
 K2 O5 K1 103.6(4) . 1_565 ?
 K2 O5 K3 82.1(2) . 3_666 ?
 K2 O5 K3 75.9(3) . . ?
 K2 O5 K3 82.1(2) . 3_676 ?
 K1 O5 K3 74.9(2) 1_565 3_676 ?
 K1 O5 K3 74.9(2) 1_565 3_666 ?
 K3 O5 K1 179.5(4) . 1_565 ?
 K3 O5 K3 141.4(4) 3_666 3_676 ?
 K3 O5 K3 104.9(2) . 3_676 ?
 K3 O5 K3 104.9(2) . 3_666 ?
 P2 O5 K2 171.0(7) . . ?
 P2 O5 K2 171.0(7) 4_575 . ?
 P2 O5 K1 85.4(5) . 1_565 ?
 P2 O5 K1 85.4(5) 4_575 1_565 ?
 P2 O5 K3 95.1(5) . . ?
 P2 O5 K3 100.6(2) . 3_666 ?
 P2 O5 K3 95.1(5) 4_575 . ?
 P2 O5 K3 100.6(2) . 3_676 ?
 P2 O5 K3 100.6(2) 4_575 3_666 ?
 P2 O5 K3 100.6(2) 4_575 3_676 ?
 P2 O5 P2 0.0(3) 4_575 . ?


_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.182
_oxdiff_exptl_absorpt_empirical_full_min  0.754
_oxdiff_twin_integration_method    simultaneous
_oxdiff_twin_items                 2
loop_
  _twin_individual_id
  _twin_individual_mass_fraction_refined
  _oxdiff_twin_reflns_isolated
  _oxdiff_twin_reflns_overlapped
  _twin_individual_twin_lattice_type
  _twin_individual_twin_matrix_11
  _twin_individual_twin_matrix_12
  _twin_individual_twin_matrix_13
  _twin_individual_twin_matrix_21
  _twin_individual_twin_matrix_22
  _twin_individual_twin_matrix_23
  _twin_individual_twin_matrix_31
  _twin_individual_twin_matrix_32
  _twin_individual_twin_matrix_33
 1 0.550(2) 1490 1218 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
 1.0000
 2 0.450(2) 1483 1218 nmt 1.0007 0.0117 0.0115 0.0029 -0.4991 0.5156 -0.0069
 -1.4587 -0.4998

_twin_special_details
;
Component 2 rotated by -119.8365° 
 around [1.00 0.00 -0.00] (reciprocal) or [1.00 0.00 0.01] (direct)
;
