# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_exp_780
_database_code_depnum_ccdc_archive 'CCDC 2359265'
loop_
_audit_author_name
_audit_author_address
awlkszhang
;Chinese university of Geoscience(Beijing)
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3'
_chemical_formula_weight         2086.33
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.2299(3)
_cell_length_b                   10.2299(3)
_cell_length_c                   7.5680(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     685.89(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2424
_cell_measurement_temperature    302.40(10)
_cell_measurement_theta_max      30.2790
_cell_measurement_theta_min      2.6610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    27.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             898
_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  0.0528
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3283
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.317
_diffrn_reflns_theta_min         2.299
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      302.40(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  73.00   0.40    1.00    --    4.09  49.00 -80.00  165
  2  ω    -20.00   6.00   0.40    1.00    --   -6.28 -99.00 120.00   65
  3  ω    -16.00  27.20   0.40    1.00    --   -6.28 -99.00 150.00  108
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0631063000
_diffrn_orient_matrix_UB_12      0.0114230000
_diffrn_orient_matrix_UB_13      -0.0508569000
_diffrn_orient_matrix_UB_21      -0.0387669000
_diffrn_orient_matrix_UB_22      -0.0773914000
_diffrn_orient_matrix_UB_23      -0.0240008000
_diffrn_orient_matrix_UB_31      -0.0304012000
_diffrn_orient_matrix_UB_32      0.0169944000
_diffrn_orient_matrix_UB_33      -0.0749916000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.719
_reflns_number_gt                1049
_reflns_number_total             1108
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.086
_refine_diff_density_min         -1.918
_refine_diff_density_rms         0.361
_refine_ls_abs_structure_details 
;
 Flack x determined using 396 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.46(6)
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1108
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.076
_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)+(0.0593P)²+7.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1023
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O006) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O009) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
2. Others
 Fixed Sof: Pb01(0.25) Pb02(0.25)
;
_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
Pb01 Pb 0.333333 0.666667 0.24646(12) 0.0149(4) Uani 0.75 3 d S T P A 1
Pb02 Pb 0.333333 0.666667 0.74523(11) 0.0160(4) Uani 0.75 3 d S T P A 1
Ba03 Ba 0.75025(7) 0.73882(6) 0.4959(2) 0.0147(3) Uani 1 1 d . . . . .
Cl04 Cl 1.000000 1.000000 0.2467(15) 0.0181(9) Uani 1 3 d S T P . .
P005 P 0.3726(3) 0.4092(3) 0.4949(9) 0.0121(5) Uani 1 1 d . . . . .
O006 O 0.2718(15) 0.3602(16) 0.6640(16) 0.018(3) Uani 1 1 d . U . . .
O007 O 0.4843(11) 0.3507(11) 0.503(3) 0.027(2) Uani 1 1 d . . . . .
O008 O 0.4587(9) 0.5841(10) 0.488(2) 0.022(2) Uani 1 1 d . . . . .
O009 O 0.270(2) 0.354(2) 0.336(2) 0.036(4) 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
Pb01 Ba03 4.2409(11) 4_664 ?
Pb01 Ba03 4.2409(11) 5_564 ?
Pb01 Ba03 4.2409(11) 6_554 ?
Pb01 O007 2.690(16) 6_554 ?
Pb01 O007 2.690(16) 5_564 ?
Pb01 O007 2.690(16) 4_664 ?
Pb01 O008 2.605(15) . ?
Pb01 O008 2.606(15) 2_665 ?
Pb01 O008 2.606(15) 3_565 ?
Pb02 Ba03 4.2416(11) 6 ?
Pb02 Ba03 4.2416(11) 5_565 ?
Pb02 Ba03 4.2416(11) 4_665 ?
Pb02 O008 2.689(14) 2_665 ?
Pb02 O008 2.689(14) 3_565 ?
Pb02 O008 2.689(14) . ?
Ba03 Cl04 3.225(7) . ?
Ba03 Cl04 3.231(7) 4_775 ?
Ba03 P005 3.643(3) . ?
Ba03 P005 3.636(3) 3_665 ?
Ba03 P005 3.418(3) 2_665 ?
Ba03 O006 2.676(12) 4_664 ?
Ba03 O006 2.831(14) 2_665 ?
Ba03 O007 3.055(10) 3_665 ?
Ba03 O008 2.585(9) . ?
Ba03 O009 2.800(19) 2_665 ?
Ba03 O009 2.712(17) 4_665 ?
P005 O006 1.560(13) . ?
P005 O007 1.534(8) . ?
P005 O008 1.550(9) . ?
P005 O009 1.508(18) . ?

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
Ba03 Pb01 Ba03 101.55(3) 5_564 4_664 ?
Ba03 Pb01 Ba03 101.55(3) 6_554 4_664 ?
Ba03 Pb01 Ba03 101.55(3) 6_554 5_564 ?
O007 Pb01 Ba03 109.9(3) 6_554 5_564 ?
O007 Pb01 Ba03 45.9(2) 6_554 4_664 ?
O007 Pb01 Ba03 55.7(2) 6_554 6_554 ?
O007 Pb01 Ba03 45.9(2) 4_664 5_564 ?
O007 Pb01 Ba03 55.7(2) 4_664 4_664 ?
O007 Pb01 Ba03 45.9(2) 5_564 6_554 ?
O007 Pb01 Ba03 109.9(3) 4_664 6_554 ?
O007 Pb01 Ba03 109.9(3) 5_564 4_664 ?
O007 Pb01 Ba03 55.7(2) 5_564 5_564 ?
O007 Pb01 O007 78.3(5) 5_564 4_664 ?
O007 Pb01 O007 78.3(5) 6_554 4_664 ?
O007 Pb01 O007 78.3(5) 5_564 6_554 ?
O008 Pb01 Ba03 159.6(3) 3_565 5_564 ?
O008 Pb01 Ba03 159.6(3) 2_665 4_664 ?
O008 Pb01 Ba03 96.7(2) 2_665 6_554 ?
O008 Pb01 Ba03 96.7(2) . 5_564 ?
O008 Pb01 Ba03 83.6(3) 3_565 6_554 ?
O008 Pb01 Ba03 96.7(2) 3_565 4_664 ?
O008 Pb01 Ba03 159.6(3) . 6_554 ?
O008 Pb01 Ba03 83.6(3) 2_665 5_564 ?
O008 Pb01 Ba03 83.6(3) . 4_664 ?
O008 Pb01 O007 89.4(4) 2_665 5_564 ?
O008 Pb01 O007 125.6(3) 2_665 4_664 ?
O008 Pb01 O007 89.4(4) 3_565 6_554 ?
O008 Pb01 O007 125.6(3) 3_565 5_564 ?
O008 Pb01 O007 150.6(3) 2_665 6_554 ?
O008 Pb01 O007 150.6(3) . 5_564 ?
O008 Pb01 O007 125.6(3) . 6_554 ?
O008 Pb01 O007 89.4(4) . 4_664 ?
O008 Pb01 O007 150.6(3) 3_565 4_664 ?
O008 Pb01 O008 76.2(5) 2_665 3_565 ?
O008 Pb01 O008 76.2(5) 3_565 . ?
O008 Pb01 O008 76.2(5) 2_665 . ?
Ba03 Pb02 Ba03 101.53(3) 6 4_665 ?
Ba03 Pb02 Ba03 101.53(3) 6 5_565 ?
Ba03 Pb02 Ba03 101.53(3) 5_565 4_665 ?
O008 Pb02 Ba03 158.1(3) . 6 ?
O008 Pb02 Ba03 97.6(2) 2_665 6 ?
O008 Pb02 Ba03 97.6(2) 3_565 4_665 ?
O008 Pb02 Ba03 84.9(3) 2_665 5_565 ?
O008 Pb02 Ba03 158.1(3) 2_665 4_665 ?
O008 Pb02 Ba03 84.9(3) . 4_665 ?
O008 Pb02 Ba03 84.9(3) 3_565 6 ?
O008 Pb02 Ba03 97.6(2) . 5_565 ?
O008 Pb02 Ba03 158.1(3) 3_565 5_565 ?
O008 Pb02 O008 73.4(5) 2_665 . ?
O008 Pb02 O008 73.4(5) 2_665 3_565 ?
O008 Pb02 O008 73.4(5) 3_565 . ?
Cl04 Ba03 Pb01 103.63(14) 4_775 4_665 ?
Cl04 Ba03 Pb01 139.52(2) . 4_665 ?
Cl04 Ba03 Cl04 71.765(12) . 4_775 ?
Cl04 Ba03 P005 83.60(8) . 2_665 ?
Cl04 Ba03 P005 143.2(2) 4_775 . ?
Cl04 Ba03 P005 143.1(2) . . ?
Cl04 Ba03 P005 83.77(7) 4_775 2_665 ?
Cl04 Ba03 P005 80.19(8) . 3_665 ?
Cl04 Ba03 P005 80.36(7) 4_775 3_665 ?
P005 Ba03 Pb01 59.59(6) . 4_665 ?
P005 Ba03 Pb01 136.70(10) 2_665 4_665 ?
P005 Ba03 Pb01 59.63(7) 3_665 4_665 ?
P005 Ba03 P005 88.87(9) 2_665 . ?
P005 Ba03 P005 160.16(6) 2_665 3_665 ?
P005 Ba03 P005 110.97(8) 3_665 . ?
O006 Ba03 Pb01 117.5(3) 2_665 4_665 ?
O006 Ba03 Pb01 96.4(3) 4_664 4_665 ?
O006 Ba03 Cl04 98.3(3) 2_665 . ?
O006 Ba03 Cl04 138.3(3) 4_664 4_775 ?
O006 Ba03 Cl04 69.3(3) 4_664 . ?
O006 Ba03 Cl04 67.5(3) 2_665 4_775 ?
O006 Ba03 P005 78.9(3) 4_664 3_665 ?
O006 Ba03 P005 78.3(3) 4_664 . ?
O006 Ba03 P005 90.5(3) 2_665 . ?
O006 Ba03 P005 26.9(3) 2_665 2_665 ?
O006 Ba03 P005 105.9(3) 4_664 2_665 ?
O006 Ba03 P005 146.3(3) 2_665 3_665 ?
O006 Ba03 O006 132.4(4) 4_664 2_665 ?
O006 Ba03 O007 152.1(5) 2_665 3_665 ?
O006 Ba03 O007 74.0(5) 4_664 3_665 ?
O006 Ba03 O009 81.5(6) 4_664 2_665 ?
O006 Ba03 O009 141.4(3) 4_664 4_665 ?
O007 Ba03 Pb01 39.2(3) 3_665 4_665 ?
O007 Ba03 Cl04 99.5(2) 3_665 4_775 ?
O007 Ba03 Cl04 100.7(3) 3_665 . ?
O007 Ba03 P005 175.18(19) 3_665 2_665 ?
O007 Ba03 P005 24.60(16) 3_665 3_665 ?
O007 Ba03 P005 86.40(16) 3_665 . ?
O008 Ba03 Pb01 78.7(3) . 4_665 ?
O008 Ba03 Cl04 135.5(4) . 4_775 ?
O008 Ba03 Cl04 133.4(4) . . ?
O008 Ba03 P005 67.6(2) . 2_665 ?
O008 Ba03 P005 132.2(2) . 3_665 ?
O008 Ba03 P005 21.3(2) . . ?
O008 Ba03 O006 72.2(4) . 2_665 ?
O008 Ba03 O006 83.9(5) . 4_664 ?
O008 Ba03 O007 107.7(2) . 3_665 ?
O008 Ba03 O009 86.8(5) . 4_665 ?
O008 Ba03 O009 72.0(5) . 2_665 ?
O009 Ba03 Pb01 45.0(4) 4_665 4_665 ?
O009 Ba03 Pb01 150.8(4) 2_665 4_665 ?
O009 Ba03 Cl04 67.8(4) 4_665 4_775 ?
O009 Ba03 Cl04 137.3(4) 4_665 . ?
O009 Ba03 Cl04 67.0(4) 2_665 . ?
O009 Ba03 Cl04 96.7(4) 2_665 4_775 ?
O009 Ba03 P005 25.7(4) 2_665 2_665 ?
O009 Ba03 P005 79.5(4) 4_665 . ?
O009 Ba03 P005 146.1(4) 2_665 3_665 ?
O009 Ba03 P005 91.7(4) 2_665 . ?
O009 Ba03 P005 80.0(4) 4_665 3_665 ?
O009 Ba03 P005 104.9(4) 4_665 2_665 ?
O009 Ba03 O006 78.8(5) 4_665 2_665 ?
O009 Ba03 O006 52.4(3) 2_665 2_665 ?
O009 Ba03 O007 73.4(5) 4_665 3_665 ?
O009 Ba03 O007 155.3(5) 2_665 3_665 ?
O009 Ba03 O009 130.4(6) 4_665 2_665 ?
Ba03 Cl04 Ba03 179.8(4) . 4_774 ?
Ba03 Cl04 Ba03 89.0(3) 6_654 4_774 ?
Ba03 Cl04 Ba03 90.878(9) 2_765 6_654 ?
Ba03 Cl04 Ba03 90.878(9) . 6_654 ?
Ba03 Cl04 Ba03 90.878(9) 2_765 4_774 ?
Ba03 Cl04 Ba03 179.8(4) 3_675 6_654 ?
Ba03 Cl04 Ba03 89.2(3) 2_765 . ?
Ba03 Cl04 Ba03 89.0(3) 5_564 6_654 ?
Ba03 Cl04 Ba03 89.2(3) 3_675 . ?
Ba03 Cl04 Ba03 90.878(9) 3_675 4_774 ?
Ba03 Cl04 Ba03 89.2(3) 2_765 3_675 ?
Ba03 Cl04 Ba03 89.0(3) 5_564 4_774 ?
Ba03 Cl04 Ba03 90.878(9) 3_675 5_564 ?
Ba03 Cl04 Ba03 90.878(9) . 5_564 ?
Ba03 Cl04 Ba03 179.8(4) 2_765 5_564 ?
O007 P005 O006 110.1(8) . . ?
O007 P005 O008 110.3(5) . . ?
O008 P005 O006 107.5(8) . . ?
O009 P005 O006 108.1(5) . . ?
O009 P005 O007 113.4(10) . . ?
O009 P005 O008 107.2(10) . . ?
Ba03 O006 Ba03 113.3(4) 4_665 3_565 ?
P005 O006 Ba03 98.0(6) . 3_565 ?
P005 O006 Ba03 144.0(8) . 4_665 ?
Pb01 O007 Ba03 94.9(4) 4_665 2_655 ?
P005 O007 Pb01 136.9(10) . 4_665 ?
P005 O007 Ba03 99.4(5) . 2_655 ?
Pb01 O008 Pb02 90.9(3) . . ?
Ba03 O008 Pb01 114.9(5) . . ?
Ba03 O008 Pb02 112.1(5) . . ?
P005 O008 Pb01 108.0(7) . . ?
P005 O008 Pb02 104.7(6) . . ?
P005 O008 Ba03 121.5(5) . . ?
Ba03 O009 Ba03 113.1(6) 4_664 3_565 ?
P005 O009 Ba03 100.7(8) . 3_565 ?
P005 O009 Ba03 143.8(11) . 4_664 ?

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
O006 P005 O007 Pb01 -43.6(11) . . . 4_665 ?
O006 P005 O007 Ba03 64.1(9) . . . 2_655 ?
O006 P005 O008 Pb01 -104.9(8) . . . . ?
O006 P005 O008 Pb02 -9.0(9) . . . . ?
O006 P005 O008 Ba03 119.1(9) . . . . ?
O006 P005 O009 Ba03 -151.0(18) . . . 4_664 ?
O006 P005 O009 Ba03 8.3(6) . . . 3_565 ?
O007 P005 O006 Ba03 -132.5(6) . . . 3_565 ?
O007 P005 O006 Ba03 18.3(16) . . . 4_665 ?
O007 P005 O008 Pb01 135.1(8) . . . . ?
O007 P005 O008 Pb02 -129.0(8) . . . . ?
O007 P005 O008 Ba03 -0.9(15) . . . . ?
O007 P005 O009 Ba03 130.6(7) . . . 3_565 ?
O007 P005 O009 Ba03 -29(2) . . . 4_664 ?
O008 P005 O006 Ba03 107.4(6) . . . 3_565 ?
O008 P005 O006 Ba03 -101.9(13) . . . 4_665 ?
O008 P005 O007 Pb01 74.8(13) . . . 4_665 ?
O008 P005 O007 Ba03 -177.4(8) . . . 2_655 ?
O008 P005 O009 Ba03 -107.4(7) . . . 3_565 ?
O008 P005 O009 Ba03 93.3(17) . . . 4_664 ?
O009 P005 O006 Ba03 -8.1(6) . . . 3_565 ?
O009 P005 O006 Ba03 142.6(16) . . . 4_665 ?
O009 P005 O007 Pb01 -164.9(10) . . . 4_665 ?
O009 P005 O007 Ba03 -57.2(10) . . . 2_655 ?
O009 P005 O008 Pb01 11.1(10) . . . . ?
O009 P005 O008 Pb02 107.1(9) . . . . ?
O009 P005 O008 Ba03 -124.8(11) . . . . ?

_olex2_submission_original_sample_id BaPbPOCl
_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 1.850
_oxdiff_exptl_absorpt_empirical_full_min 0.657
# start Validation Reply Form
_vrf_PLAT971_exp_780             
;
PROBLEM: Check Calcd Resid. Dens.  0.66Ang From Ba03            2.70 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT987_exp_780             
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_babi
_database_code_depnum_ccdc_archive 'CCDC 2359266'
loop_
_audit_author_name
_audit_author_address
awlkszhang
;Chinese university of Geoscience(Beijing)
China
;
_audit_update_record             
;
2024-05-30 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        BaNaBi(PO4)Cl
_chemical_formula_moiety         'Ba6 Bi2 Cl2 Na2 O24 P6'
_chemical_formula_sum            'Ba6 Bi2 Cl2 Na2 O24 P6'
_chemical_formula_weight         1928.70
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.0732(3)
_cell_length_b                   10.0732(3)
_cell_length_c                   7.4666(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     656.13(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3185
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.6880
_cell_measurement_theta_min      2.3350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.911
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    4.881
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_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  0.0473
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4158
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.767
_diffrn_reflns_theta_min         2.335
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  42.00   0.20    0.12    --  -14.37  68.00  38.00  340
  2  ω    -36.00   8.00   0.20    0.12    --  -14.37 -87.00 -69.00  220
  3  ω    -87.00 -62.00   0.20    0.12    --  -14.37-178.00 -90.00  125
  4  ω    -85.00 -54.00   0.20    0.12    --  -14.37-178.00 150.00  155
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0041663000
_diffrn_orient_matrix_UB_12      0.0717013000
_diffrn_orient_matrix_UB_13      0.0135088000
_diffrn_orient_matrix_UB_21      -0.0490425000
_diffrn_orient_matrix_UB_22      -0.0143416000
_diffrn_orient_matrix_UB_23      -0.0744729000
_diffrn_orient_matrix_UB_31      -0.0647005000
_diffrn_orient_matrix_UB_32      -0.0356175000
_diffrn_orient_matrix_UB_33      0.0573918000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.724
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.738
_reflns_number_gt                1279
_reflns_number_total             1455
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.442
_refine_diff_density_min         -3.464
_refine_diff_density_rms         0.320
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_coef       0.0116(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         1455
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      1.085
_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)+(0.0361P)²+5.8120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.53(5)
 0.47(5)
2. Shared sites
{Bi02, Na02}
{Bi03, Na03}
3. Uiso/Uaniso restraints and constraints
Uanis(Bi02) = Uanis(Na02)
Uanis(Bi03) = Uanis(Na03)
4. Others
 Fixed Sof: Bi02(0.166667) Bi03(0.166667) Na02(0.166667) Na03(0.166667)
;
_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
Ba01 Ba 0.97534(5) 0.24564(5) 0.7402(5) 0.01465(19) Uani 1 1 d . . . . .
Bi02 Bi 0.666667 0.333333 0.4655(3) 0.0339(9) Uani 0.5 3 d S T P A 1
Bi03 Bi 0.666667 0.333333 0.01825(18) 0.0284(8) Uani 0.5 3 d S T P A 1
P004 P 0.9634(2) 0.3768(2) 0.2394(16) 0.0116(4) Uani 1 1 d . . . . .
Cl05 Cl 1.000000 0.000000 0.993(2) 0.0199(7) Uani 1 3 d S T P . .
O006 O 0.9016(15) 0.2805(15) 0.4209(18) 0.024(3) Uani 1 1 d . . . . .
O07 O 0.8625(8) 0.4519(8) 0.247(4) 0.030(2) Uani 1 1 d . . . . .
O008 O 1.1313(9) 0.5016(10) 0.254(6) 0.039(4) Uani 1 1 d . . . . .
Na02 Na 0.666667 0.333333 0.4655(3) 0.0339(9) Uani 0.5 3 d S T P A 2
Na03 Na 0.666667 0.333333 0.01825(18) 0.0284(8) Uani 0.5 3 d S T P A 2
O1 O 0.9426(19) 0.2677(16) 0.097(2) 0.035(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
Ba01 P004 3.518(2) 5_665 ?
Ba01 P004 3.5051(19) 6_545 ?
Ba01 Cl05 3.194(9) 4_754 ?
Ba01 Cl05 3.219(9) . ?
Ba01 O006 2.991(14) 5_665 ?
Ba01 O006 2.572(13) . ?
Ba01 O07 2.641(7) 4_765 ?
Ba01 O008 3.074(9) 6_545 ?
Ba01 O008 3.222(9) 4_765 ?
Ba01 O1 2.704(14) 1_556 ?
Ba01 O1 2.847(14) 5_665 ?
Ba01 O1 3.223(18) 6_545 ?
Bi02 Bi03 3.340(2) . ?
Bi02 O006 2.693(12) . ?
Bi02 O006 2.693(12) 2_655 ?
Bi02 O006 2.693(12) 3_665 ?
Bi02 O07 2.37(2) . ?
Bi02 O07 2.37(2) 3_665 ?
Bi02 O07 2.37(2) 2_655 ?
Bi03 O07 2.42(2) 2_655 ?
Bi03 O07 2.42(2) 3_665 ?
Bi03 O07 2.42(2) . ?
Bi03 O008 2.72(3) 4_764 ?
Bi03 O008 2.72(3) 6_544 ?
Bi03 O008 2.72(3) 5_564 ?
P004 O006 1.600(16) . ?
P004 O07 1.542(7) . ?
P004 O008 1.526(9) . ?
P004 O1 1.470(16) . ?
O006 Na02 2.693(12) . ?
O07 Na02 2.37(2) . ?
O07 Na03 2.42(2) . ?
O008 Na02 2.86(3) 4_764 ?

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
P004 Ba01 P004 159.96(4) 6_545 5_665 ?
Cl05 Ba01 P004 81.85(11) . 5_665 ?
Cl05 Ba01 P004 82.05(12) . 6_545 ?
Cl05 Ba01 P004 81.88(12) 4_754 6_545 ?
Cl05 Ba01 P004 81.68(12) 4_754 5_665 ?
Cl05 Ba01 Cl05 71.193(10) 4_754 . ?
Cl05 Ba01 O008 140.6(7) . 4_765 ?
Cl05 Ba01 O008 144.8(7) 4_754 4_765 ?
Cl05 Ba01 O1 82.2(3) . 6_545 ?
Cl05 Ba01 O1 58.3(2) 4_754 6_545 ?
O006 Ba01 P004 80.1(3) . 6_545 ?
O006 Ba01 P004 26.9(3) 5_665 5_665 ?
O006 Ba01 P004 105.9(3) . 5_665 ?
O006 Ba01 P004 147.7(3) 5_665 6_545 ?
O006 Ba01 Cl05 67.9(3) 5_665 . ?
O006 Ba01 Cl05 73.2(4) . 4_754 ?
O006 Ba01 Cl05 98.5(3) 5_665 4_754 ?
O006 Ba01 Cl05 141.9(4) . . ?
O006 Ba01 O006 131.2(4) . 5_665 ?
O006 Ba01 O07 85.1(7) . 4_765 ?
O006 Ba01 O008 71.9(8) . 4_765 ?
O006 Ba01 O008 107.7(5) 5_665 4_765 ?
O006 Ba01 O008 74.5(8) . 6_545 ?
O006 Ba01 O008 150.5(8) 5_665 6_545 ?
O006 Ba01 O1 147.7(5) . 1_556 ?
O006 Ba01 O1 86.6(4) . 5_665 ?
O006 Ba01 O1 147.4(4) 5_665 6_545 ?
O006 Ba01 O1 67.8(4) . 6_545 ?
O07 Ba01 P004 63.02(16) 4_765 5_665 ?
O07 Ba01 P004 137.02(16) 4_765 6_545 ?
O07 Ba01 Cl05 131.4(5) 4_765 4_754 ?
O07 Ba01 Cl05 129.4(5) 4_765 . ?
O07 Ba01 O006 64.5(4) 4_765 5_665 ?
O07 Ba01 O008 111.3(2) 4_765 6_545 ?
O07 Ba01 O008 49.2(2) 4_765 4_765 ?
O07 Ba01 O1 147.7(5) 4_765 6_545 ?
O07 Ba01 O1 74.1(5) 4_765 5_665 ?
O07 Ba01 O1 85.2(7) 4_765 1_556 ?
O008 Ba01 P004 25.76(16) 6_545 6_545 ?
O008 Ba01 P004 174.1(3) 6_545 5_665 ?
O008 Ba01 P004 112.20(15) 4_765 5_665 ?
O008 Ba01 P004 87.84(15) 4_765 6_545 ?
O008 Ba01 Cl05 104.0(5) 6_545 4_754 ?
O008 Ba01 Cl05 101.5(5) 6_545 . ?
O008 Ba01 O008 62.1(3) 6_545 4_765 ?
O008 Ba01 O1 103.5(4) 4_765 6_545 ?
O008 Ba01 O1 46.0(5) 6_545 6_545 ?
O1 Ba01 P004 96.9(4) 1_556 5_665 ?
O1 Ba01 P004 23.9(3) 5_665 5_665 ?
O1 Ba01 P004 139.8(3) 6_545 5_665 ?
O1 Ba01 P004 143.8(3) 5_665 6_545 ?
O1 Ba01 P004 24.8(3) 6_545 6_545 ?
O1 Ba01 P004 86.3(4) 1_556 6_545 ?
O1 Ba01 Cl05 62.0(3) 5_665 4_754 ?
O1 Ba01 Cl05 88.3(4) 5_665 . ?
O1 Ba01 Cl05 63.0(4) 1_556 . ?
O1 Ba01 Cl05 133.8(4) 1_556 4_754 ?
O1 Ba01 O006 70.1(4) 1_556 5_665 ?
O1 Ba01 O006 50.0(3) 5_665 5_665 ?
O1 Ba01 O008 78.5(8) 1_556 4_765 ?
O1 Ba01 O008 159.5(9) 5_665 6_545 ?
O1 Ba01 O008 80.5(9) 1_556 6_545 ?
O1 Ba01 O008 119.8(5) 5_665 4_765 ?
O1 Ba01 O1 119.4(5) 5_665 6_545 ?
O1 Ba01 O1 119.9(5) 1_556 5_665 ?
O1 Ba01 O1 108.1(4) 1_556 6_545 ?
Ba01 Bi02 Ba01 97.90(8) . 2_655 ?
Ba01 Bi02 Ba01 97.90(8) . 3_665 ?
Ba01 Bi02 Ba01 97.90(8) 3_665 2_655 ?
Bi03 Bi02 Ba01 119.45(6) . . ?
Bi03 Bi02 Ba01 119.45(6) . 3_665 ?
Bi03 Bi02 Ba01 119.45(6) . 2_655 ?
O006 Bi02 Ba01 36.6(3) . . ?
O006 Bi02 Ba01 121.4(3) . 3_665 ?
O006 Bi02 Ba01 117.6(3) 2_655 3_665 ?
O006 Bi02 Ba01 117.6(3) 3_665 . ?
O006 Bi02 Ba01 36.6(3) 3_665 3_665 ?
O006 Bi02 Ba01 121.4(3) 2_655 . ?
O006 Bi02 Ba01 117.6(3) . 2_655 ?
O006 Bi02 Ba01 121.4(3) 3_665 2_655 ?
O006 Bi02 Ba01 36.6(3) 2_655 2_655 ?
O006 Bi02 Bi03 82.9(3) 2_655 . ?
O006 Bi02 Bi03 82.9(3) . . ?
O006 Bi02 Bi03 82.9(3) 3_665 . ?
O006 Bi02 O006 118.49(13) . 3_665 ?
O006 Bi02 O006 118.49(13) . 2_655 ?
O006 Bi02 O006 118.49(13) 3_665 2_655 ?
O07 Bi02 Ba01 97.5(3) . 2_655 ?
O07 Bi02 Ba01 163.5(4) 3_665 2_655 ?
O07 Bi02 Ba01 85.7(5) . . ?
O07 Bi02 Ba01 85.7(5) 2_655 2_655 ?
O07 Bi02 Ba01 85.7(5) 3_665 3_665 ?
O07 Bi02 Ba01 97.5(3) 2_655 3_665 ?
O07 Bi02 Ba01 163.5(4) . 3_665 ?
O07 Bi02 Ba01 163.5(4) 2_655 . ?
O07 Bi02 Ba01 97.5(3) 3_665 . ?
O07 Bi02 Bi03 46.5(6) 3_665 . ?
O07 Bi02 Bi03 46.5(6) . . ?
O07 Bi02 Bi03 46.5(6) 2_655 . ?
O07 Bi02 O006 54.7(4) 3_665 3_665 ?
O07 Bi02 O006 54.7(4) 2_655 2_655 ?
O07 Bi02 O006 128.0(6) 3_665 2_655 ?
O07 Bi02 O006 72.9(4) 2_655 3_665 ?
O07 Bi02 O006 72.9(4) 3_665 . ?
O07 Bi02 O006 72.9(4) . 2_655 ?
O07 Bi02 O006 54.7(4) . . ?
O07 Bi02 O006 128.0(6) 2_655 . ?
O07 Bi02 O006 128.0(6) . 3_665 ?
O07 Bi02 O07 77.9(9) . 2_655 ?
O07 Bi02 O07 77.9(9) 3_665 2_655 ?
O07 Bi02 O07 77.9(9) 3_665 . ?
Ba01 Bi03 Ba01 97.50(7) 1_554 3_664 ?
Ba01 Bi03 Ba01 97.51(7) 3_664 2_654 ?
Ba01 Bi03 Ba01 97.50(7) 1_554 2_654 ?
Bi02 Bi03 Ba01 119.75(5) . 2_654 ?
Bi02 Bi03 Ba01 119.75(5) . 3_664 ?
Bi02 Bi03 Ba01 119.75(5) . 1_554 ?
O07 Bi03 Ba01 162.7(5) 2_655 1_554 ?
O07 Bi03 Ba01 86.9(4) . 1_554 ?
O07 Bi03 Ba01 98.5(4) 3_665 1_554 ?
O07 Bi03 Ba01 162.7(5) 3_665 2_654 ?
O07 Bi03 Ba01 86.9(4) 2_655 2_654 ?
O07 Bi03 Ba01 98.5(4) . 2_654 ?
O07 Bi03 Ba01 86.9(4) 3_665 3_664 ?
O07 Bi03 Ba01 162.7(5) . 3_664 ?
O07 Bi03 Ba01 98.5(4) 2_655 3_664 ?
O07 Bi03 Bi02 45.2(5) 2_655 . ?
O07 Bi03 Bi02 45.2(5) . . ?
O07 Bi03 Bi02 45.2(5) 3_665 . ?
O07 Bi03 O07 75.8(8) 3_665 2_655 ?
O07 Bi03 O07 75.9(8) . 2_655 ?
O07 Bi03 O07 75.9(8) 3_665 . ?
O07 Bi03 O008 147.7(4) . 5_564 ?
O07 Bi03 O008 130.7(4) 2_655 4_764 ?
O07 Bi03 O008 130.7(4) . 6_544 ?
O07 Bi03 O008 147.7(4) 3_665 4_764 ?
O07 Bi03 O008 91.9(9) 3_665 6_544 ?
O07 Bi03 O008 147.7(4) 2_655 6_544 ?
O07 Bi03 O008 130.7(4) 3_665 5_564 ?
O07 Bi03 O008 91.9(9) . 4_764 ?
O07 Bi03 O008 91.9(9) 2_655 5_564 ?
O008 Bi03 Ba01 103.8(6) 4_764 3_664 ?
O008 Bi03 Ba01 50.35(19) 5_564 2_654 ?
O008 Bi03 Ba01 103.8(6) 5_564 1_554 ?
O008 Bi03 Ba01 47.24(19) 5_564 3_664 ?
O008 Bi03 Ba01 50.35(19) 4_764 1_554 ?
O008 Bi03 Ba01 103.8(6) 6_544 2_654 ?
O008 Bi03 Ba01 50.35(19) 6_544 3_664 ?
O008 Bi03 Ba01 47.24(19) 4_764 2_654 ?
O008 Bi03 Ba01 47.24(19) 6_544 1_554 ?
O008 Bi03 Bi02 136.4(6) 6_544 . ?
O008 Bi03 Bi02 136.4(6) 4_764 . ?
O008 Bi03 Bi02 136.4(6) 5_564 . ?
O008 Bi03 O008 73.3(10) 4_764 5_564 ?
O008 Bi03 O008 73.3(10) 6_544 4_764 ?
O008 Bi03 O008 73.3(10) 6_544 5_564 ?
O07 P004 O006 96.6(13) . . ?
O008 P004 O006 111.9(17) . . ?
O008 P004 O07 108.9(4) . . ?
O1 P004 O006 107.1(6) . . ?
O1 P004 O07 120.7(13) . . ?
O1 P004 O008 110.7(14) . . ?
Ba01 Cl05 Ba01 90.0(3) 4_755 6_545 ?
Ba01 Cl05 Ba01 90.0(3) 5_665 6_545 ?
Ba01 Cl05 Ba01 90.469(8) 4_755 2_645 ?
Ba01 Cl05 Ba01 90.470(8) 5_665 3_765 ?
Ba01 Cl05 Ba01 89.1(3) 2_645 3_765 ?
Ba01 Cl05 Ba01 90.470(8) 6_545 2_645 ?
Ba01 Cl05 Ba01 90.470(8) 6_545 . ?
Ba01 Cl05 Ba01 89.1(3) 2_645 . ?
Ba01 Cl05 Ba01 90.470(8) 4_755 3_765 ?
Ba01 Cl05 Ba01 89.1(3) . 3_765 ?
Ba01 Cl05 Ba01 179.4(4) 6_545 3_765 ?
Ba01 Cl05 Ba01 179.4(4) 5_665 2_645 ?
Ba01 Cl05 Ba01 90.469(8) 5_665 . ?
Ba01 Cl05 Ba01 90.0(3) 4_755 5_665 ?
Ba01 Cl05 Ba01 179.4(4) 4_755 . ?
Ba01 O006 Ba01 109.6(4) . 6_544 ?
Ba01 O006 Bi02 104.7(5) . . ?
Ba01 O006 Na02 104.7(5) . . ?
Bi02 O006 Ba01 98.3(4) . 6_544 ?
P004 O006 Ba01 95.2(7) . 6_544 ?
P004 O006 Ba01 144.7(8) . . ?
P004 O006 Bi02 95.7(6) . . ?
P004 O006 Na02 95.7(6) . . ?
Na02 O006 Ba01 98.3(4) . 6_544 ?
Bi02 O07 Ba01 118.3(7) . 4_764 ?
Bi02 O07 Bi03 88.3(2) . . ?
Bi03 O07 Ba01 115.9(9) . 4_764 ?
P004 O07 Ba01 112.7(4) . 4_764 ?
P004 O07 Bi02 111.4(12) . . ?
P004 O07 Bi03 107.8(11) . . ?
P004 O07 Na02 111.4(12) . . ?
P004 O07 Na03 107.8(11) . . ?
Na02 O07 Na03 88.3(2) . . ?
Ba01 O008 Ba01 175.6(14) 5_664 4_764 ?
Bi03 O008 Ba01 89.1(5) 4_765 4_764 ?
Bi03 O008 Ba01 92.2(6) 4_765 5_664 ?
Bi03 O008 Na02 95.4(3) 4_765 4_764 ?
P004 O008 Ba01 88.8(4) . 4_764 ?
P004 O008 Ba01 93.1(4) . 5_664 ?
P004 O008 Bi03 138(2) . 4_765 ?
P004 O008 Na02 127(2) . 4_764 ?
P004 Na02 P004 95.7(2) 3_665 2_655 ?
P004 Na02 P004 95.7(2) . 2_655 ?
P004 Na02 P004 95.7(2) 3_665 . ?
O006 Na02 P004 29.2(3) 2_655 2_655 ?
O006 Na02 P004 124.4(3) 3_665 . ?
O006 Na02 P004 124.4(3) . 2_655 ?
O006 Na02 P004 29.2(3) 3_665 3_665 ?
O006 Na02 P004 96.7(3) 2_655 . ?
O006 Na02 P004 124.4(3) 2_655 3_665 ?
O006 Na02 P004 96.7(3) 3_665 2_655 ?
O006 Na02 P004 29.2(3) . . ?
O006 Na02 P004 96.7(3) . 3_665 ?
O006 Na02 O006 118.49(13) . 3_665 ?
O006 Na02 O006 118.49(13) . 2_655 ?
O006 Na02 O006 118.49(13) 3_665 2_655 ?
O006 Na02 O008 138.1(7) . 5_565 ?
O006 Na02 O008 76.5(4) . 6_545 ?
O006 Na02 O008 138.1(7) 2_655 6_545 ?
O006 Na02 O008 76.5(4) 3_665 5_565 ?
O006 Na02 O008 76.6(4) 3_665 6_545 ?
O006 Na02 O008 76.6(4) . 4_765 ?
O006 Na02 O008 76.6(4) 2_655 5_565 ?
O006 Na02 O008 138.1(7) 3_665 4_765 ?
O006 Na02 O008 76.5(4) 2_655 4_765 ?
O07 Na02 P004 69.7(3) 3_665 . ?
O07 Na02 P004 26.1(3) 2_655 2_655 ?
O07 Na02 P004 100.2(5) . 3_665 ?
O07 Na02 P004 69.7(3) 2_655 3_665 ?
O07 Na02 P004 100.2(5) 2_655 . ?
O07 Na02 P004 100.2(5) 3_665 2_655 ?
O07 Na02 P004 69.7(3) . 2_655 ?
O07 Na02 P004 26.1(3) . . ?
O07 Na02 P004 26.1(3) 3_665 3_665 ?
O07 Na02 O006 128.0(6) 2_655 . ?
O07 Na02 O006 72.9(4) 3_665 . ?
O07 Na02 O006 54.7(4) . . ?
O07 Na02 O006 54.7(4) 3_665 3_665 ?
O07 Na02 O006 128.0(6) 3_665 2_655 ?
O07 Na02 O006 128.0(6) . 3_665 ?
O07 Na02 O006 54.7(4) 2_655 2_655 ?
O07 Na02 O006 72.9(4) 2_655 3_665 ?
O07 Na02 O006 72.9(4) . 2_655 ?
O07 Na02 O07 77.9(9) 3_665 2_655 ?
O07 Na02 O07 77.9(9) . 2_655 ?
O07 Na02 O07 77.9(9) 3_665 . ?
O07 Na02 O008 131.1(5) 2_655 4_765 ?
O07 Na02 O008 93.2(8) 2_655 5_565 ?
O07 Na02 O008 147.6(3) 2_655 6_545 ?
O07 Na02 O008 147.6(3) 3_665 4_765 ?
O07 Na02 O008 131.1(5) . 6_545 ?
O07 Na02 O008 131.1(5) 3_665 5_565 ?
O07 Na02 O008 93.2(8) 3_665 6_545 ?
O07 Na02 O008 93.2(8) . 4_765 ?
O07 Na02 O008 147.6(3) . 5_565 ?
O008 Na02 P004 88.5(5) 6_545 3_665 ?
O008 Na02 P004 105.7(3) 4_765 2_655 ?
O008 Na02 P004 88.5(5) 4_765 . ?
O008 Na02 P004 157.7(5) 4_765 3_665 ?
O008 Na02 P004 105.7(3) 6_545 . ?
O008 Na02 P004 105.7(3) 5_565 3_665 ?
O008 Na02 P004 157.7(5) 5_565 . ?
O008 Na02 P004 157.7(5) 6_545 2_655 ?
O008 Na02 P004 88.5(5) 5_565 2_655 ?
O008 Na02 O008 69.3(9) 6_545 5_565 ?
O008 Na02 O008 69.3(9) 4_765 5_565 ?
O008 Na02 O008 69.3(9) 6_545 4_765 ?
P004 Na03 Ba01 145.55(5) 2_655 1_554 ?
P004 Na03 Ba01 112.51(8) 3_665 1_554 ?
P004 Na03 Ba01 63.24(18) . 1_554 ?
P004 Na03 P004 96.4(2) 3_665 2_655 ?
P004 Na03 P004 96.4(2) . 2_655 ?
P004 Na03 P004 96.4(2) . 3_665 ?
P004 Na03 Na02 120.57(18) . 1_554 ?
P004 Na03 Na02 59.43(18) . . ?
P004 Na03 Na02 59.43(18) 2_655 . ?
P004 Na03 Na02 120.57(18) 3_665 1_554 ?
P004 Na03 Na02 120.57(18) 2_655 1_554 ?
P004 Na03 Na02 59.43(18) 3_665 . ?
O07 Na03 Ba01 86.9(4) . 1_554 ?
O07 Na03 Ba01 162.7(5) 2_655 1_554 ?
O07 Na03 Ba01 98.5(4) 3_665 1_554 ?
O07 Na03 P004 26.9(2) . . ?
O07 Na03 P004 69.5(2) 3_665 . ?
O07 Na03 P004 69.5(2) . 2_655 ?
O07 Na03 P004 99.6(5) 3_665 2_655 ?
O07 Na03 P004 99.6(5) 2_655 . ?
O07 Na03 P004 26.9(3) 2_655 2_655 ?
O07 Na03 P004 99.6(5) . 3_665 ?
O07 Na03 P004 69.5(2) 2_655 3_665 ?
O07 Na03 P004 26.9(2) 3_665 3_665 ?
O07 Na03 O07 75.8(8) 3_665 2_655 ?
O07 Na03 O07 75.9(8) 3_665 . ?
O07 Na03 O07 75.9(8) . 2_655 ?
O07 Na03 O008 130.7(4) . 6_544 ?
O07 Na03 O008 91.9(9) . 4_764 ?
O07 Na03 O008 130.7(4) 3_665 5_564 ?
O07 Na03 O008 147.7(4) 2_655 6_544 ?
O07 Na03 O008 130.7(4) 2_655 4_764 ?
O07 Na03 O008 147.7(4) 3_665 4_764 ?
O07 Na03 O008 91.9(9) 3_665 6_544 ?
O07 Na03 O008 91.9(9) 2_655 5_564 ?
O07 Na03 O008 147.7(4) . 5_564 ?
O07 Na03 Na02 134.8(5) 2_655 1_554 ?
O07 Na03 Na02 134.8(5) 3_665 1_554 ?
O07 Na03 Na02 134.8(5) . 1_554 ?
O07 Na03 Na02 45.2(5) 3_665 . ?
O07 Na03 Na02 45.2(5) 2_655 . ?
O07 Na03 Na02 45.2(5) . . ?
O008 Na03 Ba01 47.24(19) 6_544 1_554 ?
O008 Na03 Ba01 103.8(6) 5_564 1_554 ?
O008 Na03 Ba01 50.35(19) 4_764 1_554 ?
O008 Na03 P004 104.0(4) 6_544 . ?
O008 Na03 P004 159.1(5) 6_544 2_655 ?
O008 Na03 P004 159.1(5) 5_564 . ?
O008 Na03 P004 85.9(5) 4_764 . ?
O008 Na03 P004 104.0(4) 4_764 2_655 ?
O008 Na03 P004 85.9(5) 5_564 2_655 ?
O008 Na03 P004 85.9(5) 6_544 3_665 ?
O008 Na03 P004 159.1(5) 4_764 3_665 ?
O008 Na03 P004 104.0(4) 5_564 3_665 ?
O008 Na03 O008 73.3(10) 6_544 5_564 ?
O008 Na03 O008 73.3(10) 6_544 4_764 ?
O008 Na03 O008 73.3(10) 4_764 5_564 ?
O008 Na03 Na02 43.6(6) 5_564 1_554 ?
O008 Na03 Na02 136.4(6) 5_564 . ?
O008 Na03 Na02 136.4(6) 6_544 . ?
O008 Na03 Na02 136.4(6) 4_764 . ?
O008 Na03 Na02 43.6(6) 4_764 1_554 ?
O008 Na03 Na02 43.6(6) 6_544 1_554 ?
Ba01 O1 Ba01 95.9(5) 6_544 5_664 ?
Ba01 O1 Ba01 100.0(5) 1_554 5_664 ?
Ba01 O1 Ba01 110.2(5) 1_554 6_544 ?
P004 O1 Ba01 88.4(7) . 5_664 ?
P004 O1 Ba01 143.0(9) . 1_554 ?
P004 O1 Ba01 104.6(7) . 6_544 ?

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
O006 P004 O07 Ba01 123.1(13) . . . 4_764 ?
O006 P004 O07 Bi02 -12.5(12) . . . . ?
O006 P004 O07 Bi03 -107.8(11) . . . . ?
O006 P004 O07 Na02 -12.5(12) . . . . ?
O006 P004 O07 Na03 -107.8(11) . . . . ?
O006 P004 O008 Ba01 73.0(12) . . . 5_664 ?
O006 P004 O008 Ba01 -111.0(8) . . . 4_764 ?
O006 P004 O008 Bi03 -23.7(10) . . . 4_765 ?
O006 P004 O008 Na02 164.4(6) . . . 4_764 ?
O006 P004 O1 Ba01 -78.6(5) . . . 5_664 ?
O006 P004 O1 Ba01 176.8(14) . . . 1_554 ?
O006 P004 O1 Ba01 17.1(9) . . . 6_544 ?
O07 P004 O006 Ba01 -115.3(12) . . . . ?
O07 P004 O006 Ba01 109.2(7) . . . 6_544 ?
O07 P004 O006 Bi02 10.3(8) . . . . ?
O07 P004 O006 Na02 10.3(8) . . . . ?
O07 P004 O008 Ba01 -5.5(17) . . . 4_764 ?
O07 P004 O008 Ba01 178.5(15) . . . 5_664 ?
O07 P004 O008 Bi03 81.8(17) . . . 4_765 ?
O07 P004 O008 Na02 -90.1(16) . . . 4_764 ?
O07 P004 O1 Ba01 68.0(19) . . . 1_554 ?
O07 P004 O1 Ba01 172.6(10) . . . 5_664 ?
O07 P004 O1 Ba01 -91.7(12) . . . 6_544 ?
O008 P004 O006 Ba01 -137.3(7) . . . 6_544 ?
O008 P004 O006 Ba01 -1.9(16) . . . . ?
O008 P004 O006 Bi02 123.8(7) . . . . ?
O008 P004 O006 Na02 123.8(7) . . . . ?
O008 P004 O07 Ba01 7(2) . . . 4_764 ?
O008 P004 O07 Bi02 -128.4(18) . . . . ?
O008 P004 O07 Bi03 136.4(18) . . . . ?
O008 P004 O07 Na02 -128.4(18) . . . . ?
O008 P004 O07 Na03 136.4(18) . . . . ?
O008 P004 O1 Ba01 139.4(12) . . . 6_544 ?
O008 P004 O1 Ba01 -61(2) . . . 1_554 ?
O008 P004 O1 Ba01 43.7(13) . . . 5_664 ?
O1 P004 O006 Ba01 -15.8(9) . . . 6_544 ?
O1 P004 O006 Ba01 119.6(11) . . . . ?
O1 P004 O006 Bi02 -114.7(9) . . . . ?
O1 P004 O006 Na02 -114.7(9) . . . . ?
O1 P004 O07 Ba01 -122.5(11) . . . 4_764 ?
O1 P004 O07 Bi02 101.9(16) . . . . ?
O1 P004 O07 Bi03 6.6(16) . . . . ?
O1 P004 O07 Na02 101.9(16) . . . . ?
O1 P004 O07 Na03 6.6(16) . . . . ?
O1 P004 O008 Ba01 -46.4(15) . . . 5_664 ?
O1 P004 O008 Ba01 129.6(9) . . . 4_764 ?
O1 P004 O008 Bi03 -143.2(10) . . . 4_765 ?
O1 P004 O008 Na02 45.0(10) . . . 4_764 ?

_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 2.007
_oxdiff_exptl_absorpt_empirical_full_min 0.614
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.53(5)
2 0.47(5)
# start Validation Reply Form
_vrf_PLAT971_babi3.283           
;
PROBLEM: Check Calcd Resid. Dens.  0.74Ang From Ba01            2.94 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT972_babi3.283           
;
PROBLEM: Check Calcd Resid. Dens.  0.64Ang From Bi02           -3.09 eA-3  
RESPONSE: Test for large positive calculated residual density
;
# end Validation Reply Form
####################################################################### 
# 
# 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_120kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360705'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1697(5)
_cell_length_b                   10.1697(5)
_cell_length_c                   7.5002(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     671.77(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2065
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      33.5680
_cell_measurement_theta_min      3.5280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.262
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0765
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4132
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.764
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.558
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   4.00   0.50    0.17    --  -14.53 106.00-160.00   70
  2  ω    -28.00  19.00   0.50    0.17    --   12.34 -44.00 130.00   94
  3  ω    -86.00 -39.00   0.50    0.17    --  -14.53-178.00  60.00   94
  4  ω    -87.00 -47.00   0.50    0.17    --  -14.53-178.00-120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0668752000
_diffrn_orient_matrix_UB_12      -0.0273607000
_diffrn_orient_matrix_UB_13      0.0521486000
_diffrn_orient_matrix_UB_21      0.0398859000
_diffrn_orient_matrix_UB_22      0.0592855000
_diffrn_orient_matrix_UB_23      0.0623453000
_diffrn_orient_matrix_UB_31      -0.0203412000
_diffrn_orient_matrix_UB_32      0.0471588000
_diffrn_orient_matrix_UB_33      -0.0483477000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.584
_reflns_Friedel_fraction_full    0.914
_reflns_Friedel_fraction_max     0.601
_reflns_number_gt                994
_reflns_number_total             1356
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.812
_refine_diff_density_min         -4.088
_refine_diff_density_rms         0.594
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1356
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0758P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(11)
 0.15(11)
2. Uiso/Uaniso restraints and constraints
Uanis(O008) \\sim Ueq, Uanis(O007) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(O007) \\sim Ueq, Uanis(O006) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(O1) \\sim Ueq, Uanis(O007) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.001
Uanis(P005) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
3. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.666667 0.333333 0.75066(10) 0.0144(6) Uani 0.8 3 d S T P A 1
Pb02 Pb 0.666667 0.333333 0.24984(19) 0.0137(6) Uani 0.8 3 d S T P A 1
Ba03 Ba 0.25236(10) 0.25895(8) 0.4992(7) 0.0129(3) Uani 1 1 d . . . . .
Cl04 Cl 0.000000 0.000000 0.253(3) 0.0117(11) Uani 1 3 d S T P . .
P005 P 0.6269(4) 0.5892(4) 0.497(2) 0.0135(7) Uani 1 1 d . U . . .
O006 O 0.734(3) 0.643(4) 0.336(4) 0.030(7) Uani 1 1 d . U . . .
O007 O 0.5146(12) 0.6494(12) 0.493(4) 0.024(3) Uani 1 1 d . U . . .
O008 O 0.5401(12) 0.4134(11) 0.495(5) 0.021(2) Uani 1 1 d . U . . .
O1 O 0.724(3) 0.638(3) 0.670(3) 0.021(5) 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
Pb01 Ba03 4.234(3) 5 ?
Pb01 Ba03 4.234(3) 4_665 ?
Pb01 Ba03 4.234(3) 6_655 ?
Pb01 O007 2.66(2) 6_655 ?
Pb01 O007 2.66(2) 5 ?
Pb01 O007 2.66(2) 4_665 ?
Pb01 O008 2.65(3) 3_665 ?
Pb01 O008 2.65(3) 2_655 ?
Pb01 O008 2.65(3) . ?
Pb02 Ba03 4.241(3) 6_654 ?
Pb02 Ba03 4.241(3) 4_664 ?
Pb02 Ba03 4.241(3) 5_554 ?
Pb02 O007 2.73(2) 5_554 ?
Pb02 O007 2.73(2) 6_654 ?
Pb02 O007 2.73(2) 4_664 ?
Pb02 O008 2.60(3) 3_665 ?
Pb02 O008 2.60(3) . ?
Pb02 O008 2.60(3) 2_655 ?
Ba03 Cl04 3.221(15) 4 ?
Ba03 Cl04 3.191(15) . ?
Ba03 P005 3.360(4) 2_655 ?
Ba03 P005 3.605(4) . ?
Ba03 P005 3.670(4) 3_565 ?
Ba03 O006 2.71(3) 2_655 ?
Ba03 O006 2.69(3) 4_665 ?
Ba03 O007 3.081(11) 3_565 ?
Ba03 O008 2.537(11) . ?
Ba03 O1 2.64(3) 4_664 ?
Ba03 O1 2.82(3) 2_655 ?
P005 O006 1.53(3) . ?
P005 O007 1.542(11) . ?
P005 O008 1.549(11) . ?
P005 O1 1.55(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
Ba03 Pb01 Ba03 102.08(8) 6_655 4_665 ?
Ba03 Pb01 Ba03 102.08(8) 6_655 5 ?
Ba03 Pb01 Ba03 102.08(8) 5 4_665 ?
O007 Pb01 Ba03 46.5(2) 5 6_655 ?
O007 Pb01 Ba03 110.5(6) 4_665 6_655 ?
O007 Pb01 Ba03 46.5(2) 4_665 5 ?
O007 Pb01 Ba03 55.6(2) 4_665 4_665 ?
O007 Pb01 Ba03 46.5(2) 6_655 4_665 ?
O007 Pb01 Ba03 110.5(6) 5 4_665 ?
O007 Pb01 Ba03 55.6(2) 5 5 ?
O007 Pb01 Ba03 110.5(6) 6_655 5 ?
O007 Pb01 Ba03 55.6(2) 6_655 6_655 ?
O007 Pb01 O007 78.3(8) 5 6_655 ?
O007 Pb01 O007 78.3(8) 5 4_665 ?
O007 Pb01 O007 78.3(8) 6_655 4_665 ?
O007 Pb01 O008 126.7(4) 5 3_665 ?
O007 Pb01 O008 126.7(4) 6_655 . ?
O007 Pb01 O008 150.4(4) 4_665 3_665 ?
O007 Pb01 O008 90.8(7) 6_655 3_665 ?
O007 Pb01 O008 90.8(7) 5 2_655 ?
O007 Pb01 O008 150.4(4) 5 . ?
O007 Pb01 O008 150.4(4) 6_655 2_655 ?
O007 Pb01 O008 90.8(7) 4_665 . ?
O007 Pb01 O008 126.7(4) 4_665 2_655 ?
O008 Pb01 Ba03 84.5(4) 3_665 6_655 ?
O008 Pb01 Ba03 157.8(6) . 6_655 ?
O008 Pb01 Ba03 97.1(4) . 5 ?
O008 Pb01 Ba03 157.8(6) 2_655 4_665 ?
O008 Pb01 Ba03 97.1(4) 3_665 4_665 ?
O008 Pb01 Ba03 84.5(5) 2_655 5 ?
O008 Pb01 Ba03 157.8(6) 3_665 5 ?
O008 Pb01 Ba03 97.1(4) 2_655 6_655 ?
O008 Pb01 Ba03 84.5(4) . 4_665 ?
O008 Pb01 O008 73.6(10) 2_655 3_665 ?
O008 Pb01 O008 73.6(10) 3_665 . ?
O008 Pb01 O008 73.6(10) 2_655 . ?
Ba03 Pb02 Ba03 101.85(8) 5_554 4_664 ?
Ba03 Pb02 Ba03 101.85(8) 6_654 5_554 ?
Ba03 Pb02 Ba03 101.85(8) 6_654 4_664 ?
O007 Pb02 Ba03 55.4(2) 4_664 4_664 ?
O007 Pb02 Ba03 108.6(5) 5_554 4_664 ?
O007 Pb02 Ba03 108.6(5) 4_664 6_654 ?
O007 Pb02 Ba03 108.6(5) 6_654 5_554 ?
O007 Pb02 Ba03 46.5(2) 6_654 4_664 ?
O007 Pb02 Ba03 46.5(2) 4_664 5_554 ?
O007 Pb02 Ba03 55.4(2) 6_654 6_654 ?
O007 Pb02 Ba03 55.4(2) 5_554 5_554 ?
O007 Pb02 Ba03 46.5(2) 5_554 6_654 ?
O007 Pb02 O007 75.7(8) 5_554 4_664 ?
O007 Pb02 O007 75.7(8) 5_554 6_654 ?
O007 Pb02 O007 75.7(8) 6_654 4_664 ?
O008 Pb02 Ba03 83.8(5) 2_655 5_554 ?
O008 Pb02 Ba03 96.7(4) 3_665 4_664 ?
O008 Pb02 Ba03 83.8(5) . 4_664 ?
O008 Pb02 Ba03 96.7(4) . 5_554 ?
O008 Pb02 Ba03 159.0(6) 2_655 4_664 ?
O008 Pb02 Ba03 96.7(4) 2_655 6_654 ?
O008 Pb02 Ba03 159.0(6) 3_665 5_554 ?
O008 Pb02 Ba03 159.0(6) . 6_654 ?
O008 Pb02 Ba03 83.8(5) 3_665 6_654 ?
O008 Pb02 O007 150.7(3) . 5_554 ?
O008 Pb02 O007 91.4(7) . 4_664 ?
O008 Pb02 O007 150.7(3) 3_665 4_664 ?
O008 Pb02 O007 91.4(7) 3_665 6_654 ?
O008 Pb02 O007 91.4(7) 2_655 5_554 ?
O008 Pb02 O007 127.1(5) 3_665 5_554 ?
O008 Pb02 O007 127.1(5) 2_655 4_664 ?
O008 Pb02 O007 150.7(3) 2_655 6_654 ?
O008 Pb02 O007 127.1(5) . 6_654 ?
O008 Pb02 O008 75.4(10) 2_655 . ?
O008 Pb02 O008 75.4(10) 3_665 . ?
O008 Pb02 O008 75.4(10) 3_665 2_655 ?
Cl04 Ba03 Pb01 138.22(4) 4 4_664 ?
Cl04 Ba03 Pb01 103.6(3) . 4_664 ?
Cl04 Ba03 Cl04 71.580(18) . 4 ?
Cl04 Ba03 P005 79.44(16) . 3_565 ?
Cl04 Ba03 P005 79.83(16) 4 3_565 ?
Cl04 Ba03 P005 143.4(5) 4 . ?
Cl04 Ba03 P005 84.35(17) . 2_655 ?
Cl04 Ba03 P005 143.6(5) . . ?
Cl04 Ba03 P005 84.72(17) 4 2_655 ?
P005 Ba03 Pb01 58.80(14) 3_565 4_664 ?
P005 Ba03 Pb01 59.21(14) . 4_664 ?
P005 Ba03 Pb01 136.9(2) 2_655 4_664 ?
P005 Ba03 P005 160.43(9) 2_655 3_565 ?
P005 Ba03 P005 110.30(11) . 3_565 ?
P005 Ba03 P005 89.26(12) 2_655 . ?
O006 Ba03 Pb01 95.7(7) 4_665 4_664 ?
O006 Ba03 Pb01 118.1(6) 2_655 4_664 ?
O006 Ba03 Cl04 99.0(7) 2_655 4 ?
O006 Ba03 Cl04 67.8(8) 4_665 4 ?
O006 Ba03 Cl04 136.1(8) 4_665 . ?
O006 Ba03 Cl04 68.1(6) 2_655 . ?
O006 Ba03 P005 79.9(7) 4_665 . ?
O006 Ba03 P005 107.5(6) 4_665 2_655 ?
O006 Ba03 P005 91.1(7) 2_655 . ?
O006 Ba03 P005 77.7(6) 4_665 3_565 ?
O006 Ba03 P005 26.7(6) 2_655 2_655 ?
O006 Ba03 P005 145.8(6) 2_655 3_565 ?
O006 Ba03 O006 133.9(9) 4_665 2_655 ?
O006 Ba03 O007 72.7(9) 4_665 3_565 ?
O006 Ba03 O007 152.1(9) 2_655 3_565 ?
O006 Ba03 O1 53.9(4) 2_655 2_655 ?
O006 Ba03 O1 81.0(10) 4_665 2_655 ?
O007 Ba03 Pb01 38.7(4) 3_565 4_664 ?
O007 Ba03 Cl04 99.9(4) 3_565 4 ?
O007 Ba03 Cl04 98.9(4) 3_565 . ?
O007 Ba03 P005 175.0(3) 3_565 2_655 ?
O007 Ba03 P005 85.8(2) 3_565 . ?
O007 Ba03 P005 24.5(2) 3_565 3_565 ?
O008 Ba03 Pb01 77.8(5) . 4_664 ?
O008 Ba03 Cl04 135.5(8) . 4 ?
O008 Ba03 Cl04 135.0(8) . . ?
O008 Ba03 P005 67.9(2) . 2_655 ?
O008 Ba03 P005 131.7(2) . 3_565 ?
O008 Ba03 P005 21.4(2) . . ?
O008 Ba03 O006 71.9(8) . 2_655 ?
O008 Ba03 O006 87.2(11) . 4_665 ?
O008 Ba03 O007 107.2(3) . 3_565 ?
O008 Ba03 O1 72.5(7) . 2_655 ?
O008 Ba03 O1 84.0(11) . 4_664 ?
O1 Ba03 Pb01 42.9(6) 4_664 4_664 ?
O1 Ba03 Pb01 150.2(5) 2_655 4_664 ?
O1 Ba03 Cl04 98.8(6) 2_655 . ?
O1 Ba03 Cl04 138.8(7) 4_664 4 ?
O1 Ba03 Cl04 70.2(7) 4_664 . ?
O1 Ba03 Cl04 67.8(5) 2_655 4 ?
O1 Ba03 P005 27.4(6) 2_655 2_655 ?
O1 Ba03 P005 91.2(6) 2_655 . ?
O1 Ba03 P005 78.5(6) 4_664 3_565 ?
O1 Ba03 P005 146.1(6) 2_655 3_565 ?
O1 Ba03 P005 77.4(6) 4_664 . ?
O1 Ba03 P005 106.3(6) 4_664 2_655 ?
O1 Ba03 O006 138.7(4) 4_664 4_665 ?
O1 Ba03 O006 80.7(10) 4_664 2_655 ?
O1 Ba03 O007 153.7(8) 2_655 3_565 ?
O1 Ba03 O007 71.6(9) 4_664 3_565 ?
O1 Ba03 O1 133.2(9) 4_664 2_655 ?
Ba03 Cl04 Ba03 89.8(5) 2 3 ?
Ba03 Cl04 Ba03 90.745(14) 2 6_554 ?
Ba03 Cl04 Ba03 90.745(14) 3 5_554 ?
Ba03 Cl04 Ba03 88.7(5) 4_554 6_554 ?
Ba03 Cl04 Ba03 90.746(14) . 6_554 ?
Ba03 Cl04 Ba03 179.3(8) 3 6_554 ?
Ba03 Cl04 Ba03 179.3(8) 2 5_554 ?
Ba03 Cl04 Ba03 89.8(5) 3 . ?
Ba03 Cl04 Ba03 90.745(14) 3 4_554 ?
Ba03 Cl04 Ba03 88.7(5) 4_554 5_554 ?
Ba03 Cl04 Ba03 90.745(14) . 5_554 ?
Ba03 Cl04 Ba03 89.8(5) 2 . ?
Ba03 Cl04 Ba03 88.7(5) 6_554 5_554 ?
Ba03 Cl04 Ba03 90.745(14) 2 4_554 ?
Ba03 Cl04 Ba03 179.3(8) . 4_554 ?
O006 P005 O007 112.3(15) . . ?
O006 P005 O008 107.2(18) . . ?
O006 P005 O1 108.7(8) . . ?
O007 P005 O008 110.5(6) . . ?
O007 P005 O1 111.5(16) . . ?
O008 P005 O1 106.4(17) . . ?
Ba03 O006 Ba03 115.1(9) 4_664 3_665 ?
P005 O006 Ba03 100.8(15) . 3_665 ?
P005 O006 Ba03 140.0(15) . 4_664 ?
Pb01 O007 Pb02 88.0(3) 4_664 4_665 ?
Pb01 O007 Ba03 94.9(5) 4_664 2_665 ?
Pb02 O007 Ba03 93.5(5) 4_665 2_665 ?
P005 O007 Pb01 135.7(15) . 4_664 ?
P005 O007 Pb02 131.9(15) . 4_665 ?
P005 O007 Ba03 99.7(5) . 2_665 ?
Pb02 O008 Pb01 91.3(3) . . ?
Ba03 O008 Pb01 112.9(11) . . ?
Ba03 O008 Pb02 114.4(10) . . ?
P005 O008 Pb01 105.3(13) . . ?
P005 O008 Pb02 106.4(14) . . ?
P005 O008 Ba03 122.0(6) . . ?
Ba03 O1 Ba03 113.2(9) 4_665 3_665 ?
P005 O1 Ba03 96.1(12) . 3_665 ?
P005 O1 Ba03 145.6(15) . 4_665 ?

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
O006 P005 O007 Pb01 46.9(17) . . . 4_664 ?
O006 P005 O007 Pb02 -164.2(16) . . . 4_665 ?
O006 P005 O007 Ba03 -60.5(17) . . . 2_665 ?
O006 P005 O008 Pb01 104.6(16) . . . . ?
O006 P005 O008 Pb02 8.5(17) . . . . ?
O006 P005 O008 Ba03 -125(2) . . . . ?
O006 P005 O1 Ba03 142(3) . . . 4_665 ?
O006 P005 O1 Ba03 -6.7(7) . . . 3_665 ?
O007 P005 O006 Ba03 -23(3) . . . 4_664 ?
O007 P005 O006 Ba03 130.9(10) . . . 3_665 ?
O007 P005 O008 Pb01 -132.7(12) . . . . ?
O007 P005 O008 Pb02 131.2(12) . . . . ?
O007 P005 O008 Ba03 -2(3) . . . . ?
O007 P005 O1 Ba03 18(3) . . . 4_665 ?
O007 P005 O1 Ba03 -131.0(9) . . . 3_665 ?
O008 P005 O006 Ba03 -107.5(14) . . . 3_665 ?
O008 P005 O006 Ba03 98(3) . . . 4_664 ?
O008 P005 O007 Pb01 -73(2) . . . 4_664 ?
O008 P005 O007 Pb02 76(2) . . . 4_665 ?
O008 P005 O007 Ba03 179.9(17) . . . 2_665 ?
O008 P005 O1 Ba03 -103(3) . . . 4_665 ?
O008 P005 O1 Ba03 108.4(11) . . . 3_665 ?
O1 P005 O006 Ba03 -147(3) . . . 4_664 ?
O1 P005 O006 Ba03 7.1(8) . . . 3_665 ?
O1 P005 O007 Pb01 169.2(14) . . . 4_664 ?
O1 P005 O007 Pb02 -42.0(14) . . . 4_665 ?
O1 P005 O007 Ba03 61.8(15) . . . 2_665 ?
O1 P005 O008 Pb01 -11.6(16) . . . . ?
O1 P005 O008 Pb02 -107.6(16) . . . . ?
O1 P005 O008 Ba03 119(2) . . . . ?

_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 2.616
_oxdiff_exptl_absorpt_empirical_full_min 0.501
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(11)
2 0.15(11)
# start Validation Reply Form
_vrf_PLAT971_120kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.30Ang From Ba03            4.23 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT973_120kbppo            
;
PROBLEM: Check Calcd Positive Resid. Density on      Pb02       2.03 eA-3  
RESPONSE: Test for large positive density on metal atom
;
_vrf_PLAT976_120kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  1.08Ang From O008    .      -2.10 eA-3  
RESPONSE: Test for negative density near N or O
;
_vrf_PLAT111_120kbppo            
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: .Test for additional centre of symmetry [0, 100]
;
_vrf_PLAT113_120kbppo            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P63/m Check 
RESPONSE: Report New space-group suggested by ADDSYM
;
_vrf_PLAT972_120kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.73Ang From Pb01           -3.21 eA-3  
RESPONSE: Test for large negative calculated residual density
;
# end Validation Reply Form
####################################################################### 
# 
# 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_380kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360710'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1889(8)
_cell_length_b                   10.1889(8)
_cell_length_c                   7.5301(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     677.00(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2405
_cell_measurement_temperature    379.99(10)
_cell_measurement_theta_max      33.4240
_cell_measurement_theta_min      3.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.037
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0667
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.887
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4085
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.746
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.817
_diffrn_reflns_theta_min         3.557
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      379.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  25.00   0.50    0.35    --   12.34 -48.00 176.00  168
  2  ω    -71.00 -45.00   0.50    0.35    --  -14.37-178.00 120.00   52
  3  ω    -85.00 -55.00   0.50    0.35    --  -14.37-178.00 -30.00   60
  4  ω    -84.00 -58.00   0.50    0.35    --  -14.37-178.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0331270000
_diffrn_orient_matrix_UB_12      0.0702643000
_diffrn_orient_matrix_UB_13      -0.0454896000
_diffrn_orient_matrix_UB_21      -0.0600041000
_diffrn_orient_matrix_UB_22      -0.0312532000
_diffrn_orient_matrix_UB_23      -0.0627049000
_diffrn_orient_matrix_UB_31      -0.0419003000
_diffrn_orient_matrix_UB_32      0.0233322000
_diffrn_orient_matrix_UB_33      0.0536915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.583
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.586
_reflns_number_gt                1023
_reflns_number_total             1358
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.820
_refine_diff_density_min         -2.633
_refine_diff_density_rms         0.572
_refine_ls_abs_structure_details 
;
 Flack x determined using 331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.52(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1358
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.003
_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)+(0.0990P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.333333 0.666667 0.74333(16) 0.0232(6) Uani 0.8 3 d S T P . .
Pb02 Pb -0.333333 0.333333 0.74244(14) 0.0229(6) Uani 0.8 3 d S T P . .
Ba03 Ba -0.00700(9) 0.74031(8) 0.4931(5) 0.0205(3) Uani 1 1 d . . . . .
Cl04 Cl 0.000000 0.000000 0.243(2) 0.0235(12) Uani 1 3 d S T P . .
P005 P 0.0364(4) 0.4106(4) 0.4925(13) 0.0177(7) Uani 1 1 d . . . . .
O006 O 0.0942(17) 0.3625(19) 0.3275(17) 0.022(3) Uani 1 1 d . . . . .
O007 O -0.1348(12) 0.3546(17) 0.480(3) 0.039(3) Uani 1 1 d . . . . .
O008 O 0.1249(12) 0.5835(13) 0.503(3) 0.032(3) Uani 1 1 d . . . . .
O009 O 0.078(2) 0.356(3) 0.655(3) 0.064(6) 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
Pb01 Ba03 4.2427(19) 5 ?
Pb01 Ba03 4.2427(19) 4_565 ?
Pb01 Ba03 4.2426(19) 6_665 ?
Pb01 O007 2.622(17) 6_665 ?
Pb01 O007 2.622(17) 4_565 ?
Pb01 O007 2.622(17) 5 ?
Pb01 O008 2.589(18) 2_665 ?
Pb01 O008 2.589(18) . ?
Pb01 O008 2.589(18) 3_565 ?
Pb02 Ba03 4.2411(19) 3_455 ?
Pb02 Ba03 4.2412(19) 2_565 ?
Pb02 Ba03 4.2412(19) . ?
Pb02 O007 2.757(18) . ?
Pb02 O007 2.757(18) 3_455 ?
Pb02 O007 2.757(18) 2_565 ?
Pb02 O008 2.698(17) 4_565 ?
Pb02 O008 2.698(17) 5_455 ?
Pb02 O008 2.698(17) 6 ?
Ba03 Cl04 3.219(12) 4_565 ?
Ba03 Cl04 3.219(12) 1_565 ?
Ba03 P005 3.380(3) 3_565 ?
Ba03 P005 3.601(3) . ?
Ba03 P005 3.671(3) 2_565 ?
Ba03 O006 2.745(14) 3_565 ?
Ba03 O006 2.701(14) 4_565 ?
Ba03 O007 3.121(15) 2_565 ?
Ba03 O008 2.552(12) . ?
Ba03 O009 2.69(2) 4_564 ?
Ba03 O009 2.82(3) 3_565 ?
P005 O006 1.555(13) . ?
P005 O007 1.544(10) . ?
P005 O008 1.528(12) . ?
P005 O009 1.493(19) . ?

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
Ba03 Pb01 Ba03 101.84(6) 4_565 5 ?
Ba03 Pb01 Ba03 101.84(6) 6_665 4_565 ?
Ba03 Pb01 Ba03 101.84(6) 6_665 5 ?
O007 Pb01 Ba03 54.7(3) 4_565 4_565 ?
O007 Pb01 Ba03 110.7(4) 4_565 5 ?
O007 Pb01 Ba03 54.7(3) 6_665 6_665 ?
O007 Pb01 Ba03 47.1(3) 6_665 5 ?
O007 Pb01 Ba03 110.7(4) 5 6_665 ?
O007 Pb01 Ba03 47.1(3) 4_565 6_665 ?
O007 Pb01 Ba03 110.7(4) 6_665 4_565 ?
O007 Pb01 Ba03 47.1(3) 5 4_565 ?
O007 Pb01 Ba03 54.7(3) 5 5 ?
O007 Pb01 O007 78.9(6) 4_565 5 ?
O007 Pb01 O007 78.9(6) 4_565 6_665 ?
O007 Pb01 O007 78.9(6) 6_665 5 ?
O008 Pb01 Ba03 159.3(3) 3_565 4_565 ?
O008 Pb01 Ba03 82.9(3) 2_665 5 ?
O008 Pb01 Ba03 96.8(3) . 6_665 ?
O008 Pb01 Ba03 96.8(3) 2_665 4_565 ?
O008 Pb01 Ba03 82.9(3) 3_565 6_665 ?
O008 Pb01 Ba03 96.8(3) 3_565 5 ?
O008 Pb01 Ba03 159.3(3) 2_665 6_665 ?
O008 Pb01 Ba03 82.9(4) . 4_565 ?
O008 Pb01 Ba03 159.3(3) . 5 ?
O008 Pb01 O007 149.7(4) . 6_665 ?
O008 Pb01 O007 88.6(5) 3_565 6_665 ?
O008 Pb01 O007 149.7(4) 3_565 5 ?
O008 Pb01 O007 88.6(5) 2_665 5 ?
O008 Pb01 O007 125.9(4) 2_665 6_665 ?
O008 Pb01 O007 125.9(4) . 5 ?
O008 Pb01 O007 125.9(4) 3_565 4_565 ?
O008 Pb01 O007 88.6(5) . 4_565 ?
O008 Pb01 O007 149.7(4) 2_665 4_565 ?
O008 Pb01 O008 76.6(6) . 3_565 ?
O008 Pb01 O008 76.6(6) 3_565 2_665 ?
O008 Pb01 O008 76.6(6) . 2_665 ?
Ba03 Pb02 Ba03 101.89(6) . 2_565 ?
Ba03 Pb02 Ba03 101.89(6) 3_455 . ?
Ba03 Pb02 Ba03 101.89(6) 3_455 2_565 ?
O007 Pb02 Ba03 54.6(3) 2_565 2_565 ?
O007 Pb02 Ba03 107.8(4) . 2_565 ?
O007 Pb02 Ba03 107.8(4) 2_565 3_455 ?
O007 Pb02 Ba03 107.8(4) 3_455 . ?
O007 Pb02 Ba03 47.3(3) 3_455 2_565 ?
O007 Pb02 Ba03 47.3(3) 2_565 . ?
O007 Pb02 Ba03 54.6(3) 3_455 3_455 ?
O007 Pb02 Ba03 54.6(3) . . ?
O007 Pb02 Ba03 47.3(3) . 3_455 ?
O007 Pb02 O007 74.3(6) . 2_565 ?
O007 Pb02 O007 74.3(6) . 3_455 ?
O007 Pb02 O007 74.3(6) 3_455 2_565 ?
O008 Pb02 Ba03 157.3(4) 6 . ?
O008 Pb02 Ba03 157.3(4) 4_565 2_565 ?
O008 Pb02 Ba03 84.6(3) 5_455 2_565 ?
O008 Pb02 Ba03 97.9(3) 5_455 . ?
O008 Pb02 Ba03 97.9(3) 6 2_565 ?
O008 Pb02 Ba03 84.6(3) 6 3_455 ?
O008 Pb02 Ba03 84.6(3) 4_565 . ?
O008 Pb02 Ba03 157.3(4) 5_455 3_455 ?
O008 Pb02 Ba03 97.9(3) 4_565 3_455 ?
O008 Pb02 O007 151.1(4) 5_455 . ?
O008 Pb02 O007 93.7(5) 5_455 2_565 ?
O008 Pb02 O007 128.5(5) 4_565 2_565 ?
O008 Pb02 O007 151.1(4) 4_565 3_455 ?
O008 Pb02 O007 128.5(5) 6 . ?
O008 Pb02 O007 93.7(5) 4_565 . ?
O008 Pb02 O007 151.1(4) 6 2_565 ?
O008 Pb02 O007 93.7(5) 6 3_455 ?
O008 Pb02 O007 128.5(5) 5_455 3_455 ?
O008 Pb02 O008 72.9(6) 6 5_455 ?
O008 Pb02 O008 72.9(6) 4_565 5_455 ?
O008 Pb02 O008 72.9(6) 4_565 6 ?
Cl04 Ba03 Pb02 103.2(3) 4_565 . ?
Cl04 Ba03 Pb02 138.32(3) 1_565 . ?
Cl04 Ba03 Cl04 71.583(16) 1_565 4_565 ?
Cl04 Ba03 P005 79.71(10) 1_565 2_565 ?
Cl04 Ba03 P005 79.79(10) 4_565 2_565 ?
Cl04 Ba03 P005 143.6(4) 4_565 . ?
Cl04 Ba03 P005 84.28(11) 1_565 3_565 ?
Cl04 Ba03 P005 143.5(4) 1_565 . ?
Cl04 Ba03 P005 84.37(12) 4_565 3_565 ?
P005 Ba03 Pb02 58.92(10) 2_565 . ?
P005 Ba03 Pb02 59.37(10) . . ?
P005 Ba03 Pb02 137.22(14) 3_565 . ?
P005 Ba03 P005 160.32(7) 3_565 2_565 ?
P005 Ba03 P005 110.14(10) . 2_565 ?
P005 Ba03 P005 89.54(11) 3_565 . ?
O006 Ba03 Pb02 42.5(3) 4_565 . ?
O006 Ba03 Pb02 149.6(3) 3_565 . ?
O006 Ba03 Cl04 99.5(3) 3_565 4_565 ?
O006 Ba03 Cl04 69.0(4) 4_565 4_565 ?
O006 Ba03 Cl04 137.0(4) 4_565 1_565 ?
O006 Ba03 Cl04 68.5(4) 3_565 1_565 ?
O006 Ba03 P005 79.0(4) 4_565 . ?
O006 Ba03 P005 107.9(4) 4_565 3_565 ?
O006 Ba03 P005 90.5(4) 3_565 . ?
O006 Ba03 P005 77.2(3) 4_565 2_565 ?
O006 Ba03 P005 27.0(3) 3_565 3_565 ?
O006 Ba03 P005 146.4(4) 3_565 2_565 ?
O006 Ba03 O006 134.3(5) 4_565 3_565 ?
O006 Ba03 O007 73.1(5) 4_565 2_565 ?
O006 Ba03 O007 150.9(6) 3_565 2_565 ?
O006 Ba03 O009 52.7(4) 3_565 3_565 ?
O006 Ba03 O009 83.2(6) 4_565 3_565 ?
O007 Ba03 Pb02 40.5(3) 2_565 . ?
O007 Ba03 Cl04 100.7(3) 2_565 4_565 ?
O007 Ba03 Cl04 98.5(3) 2_565 1_565 ?
O007 Ba03 P005 174.8(3) 2_565 3_565 ?
O007 Ba03 P005 85.6(2) 2_565 . ?
O007 Ba03 P005 24.61(19) 2_565 2_565 ?
O008 Ba03 Pb02 77.0(3) . . ?
O008 Ba03 Cl04 134.0(5) . 4_565 ?
O008 Ba03 Cl04 136.9(5) . 1_565 ?
O008 Ba03 P005 68.5(3) . 3_565 ?
O008 Ba03 P005 131.2(3) . 2_565 ?
O008 Ba03 P005 21.1(3) . . ?
O008 Ba03 O006 72.7(5) . 3_565 ?
O008 Ba03 O006 84.5(6) . 4_565 ?
O008 Ba03 O007 106.7(3) . 2_565 ?
O008 Ba03 O009 72.9(5) . 3_565 ?
O008 Ba03 O009 86.0(7) . 4_564 ?
O009 Ba03 Pb02 97.2(6) 4_564 . ?
O009 Ba03 Pb02 119.7(5) 3_565 . ?
O009 Ba03 Cl04 97.0(5) 3_565 1_565 ?
O009 Ba03 Cl04 138.0(6) 4_564 4_565 ?
O009 Ba03 Cl04 68.8(7) 4_564 1_565 ?
O009 Ba03 Cl04 67.4(4) 3_565 4_565 ?
O009 Ba03 P005 25.9(4) 3_565 3_565 ?
O009 Ba03 P005 92.6(5) 3_565 . ?
O009 Ba03 P005 80.1(5) 4_564 2_565 ?
O009 Ba03 P005 146.1(4) 3_565 2_565 ?
O009 Ba03 P005 78.2(6) 4_564 . ?
O009 Ba03 P005 104.7(5) 4_564 3_565 ?
O009 Ba03 O006 139.7(5) 4_564 4_565 ?
O009 Ba03 O006 78.6(6) 4_564 3_565 ?
O009 Ba03 O007 156.1(6) 3_565 2_565 ?
O009 Ba03 O007 72.4(7) 4_564 2_565 ?
O009 Ba03 O009 130.5(7) 4_564 3_565 ?
Ba03 Cl04 Ba03 89.3(4) 1_545 2_665 ?
Ba03 Cl04 Ba03 90.747(12) 1_545 5_444 ?
Ba03 Cl04 Ba03 90.748(11) 2_665 6_654 ?
Ba03 Cl04 Ba03 89.2(4) 4_564 5_444 ?
Ba03 Cl04 Ba03 90.748(11) 3_455 5_444 ?
Ba03 Cl04 Ba03 180.0(6) 2_665 5_444 ?
Ba03 Cl04 Ba03 90.747(12) 1_545 6_654 ?
Ba03 Cl04 Ba03 89.3(4) 2_665 3_455 ?
Ba03 Cl04 Ba03 90.747(12) 2_665 4_564 ?
Ba03 Cl04 Ba03 89.2(4) 4_564 6_654 ?
Ba03 Cl04 Ba03 180.0(6) 3_455 6_654 ?
Ba03 Cl04 Ba03 89.3(4) 1_545 3_455 ?
Ba03 Cl04 Ba03 89.2(4) 5_444 6_654 ?
Ba03 Cl04 Ba03 180.0(6) 1_545 4_564 ?
Ba03 Cl04 Ba03 90.747(12) 3_455 4_564 ?
O007 P005 O006 111.8(10) . . ?
O008 P005 O006 107.9(10) . . ?
O008 P005 O007 109.6(7) . . ?
O009 P005 O006 108.3(10) . . ?
O009 P005 O007 113.2(11) . . ?
O009 P005 O008 105.8(13) . . ?
Ba03 O006 Ba03 114.6(5) 4_564 2_665 ?
P005 O006 Ba03 139.8(8) . 4_564 ?
P005 O006 Ba03 99.9(6) . 2_665 ?
Pb01 O007 Pb02 88.6(3) 4_564 . ?
Pb01 O007 Ba03 94.8(5) 4_564 3_455 ?
Pb02 O007 Ba03 92.1(5) . 3_455 ?
P005 O007 Pb01 139.0(11) . 4_564 ?
P005 O007 Pb02 129.4(11) . . ?
P005 O007 Ba03 98.0(6) . 3_455 ?
Pb01 O008 Pb02 91.0(3) . 4_564 ?
Ba03 O008 Pb01 114.7(6) . . ?
Ba03 O008 Pb02 111.1(7) . 4_564 ?
P005 O008 Pb01 109.2(9) . . ?
P005 O008 Pb02 104.0(8) . 4_564 ?
P005 O008 Ba03 121.9(6) . . ?
Ba03 O009 Ba03 112.4(6) 4_565 2_665 ?
P005 O009 Ba03 98.4(13) . 2_665 ?
P005 O009 Ba03 146.6(14) . 4_565 ?

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
O006 P005 O007 Pb01 -42.3(16) . . . 4_564 ?
O006 P005 O007 Pb02 164.2(9) . . . . ?
O006 P005 O007 Ba03 64.7(9) . . . 3_455 ?
O006 P005 O008 Pb01 -101.7(9) . . . . ?
O006 P005 O008 Pb02 -5.7(9) . . . 4_564 ?
O006 P005 O008 Ba03 120.7(11) . . . . ?
O006 P005 O009 Ba03 7.5(8) . . . 2_665 ?
O006 P005 O009 Ba03 -150(3) . . . 4_565 ?
O007 P005 O006 Ba03 16.3(17) . . . 4_564 ?
O007 P005 O006 Ba03 -133.0(8) . . . 2_665 ?
O007 P005 O008 Pb01 136.4(9) . . . . ?
O007 P005 O008 Pb02 -127.6(9) . . . 4_564 ?
O007 P005 O008 Ba03 -1.2(16) . . . . ?
O007 P005 O009 Ba03 132.0(8) . . . 2_665 ?
O007 P005 O009 Ba03 -26(3) . . . 4_565 ?
O008 P005 O006 Ba03 -104.2(14) . . . 4_564 ?
O008 P005 O006 Ba03 106.4(8) . . . 2_665 ?
O008 P005 O007 Pb01 77.3(16) . . . 4_564 ?
O008 P005 O007 Pb02 -76.3(13) . . . . ?
O008 P005 O007 Ba03 -175.7(10) . . . 3_455 ?
O008 P005 O009 Ba03 -108.0(9) . . . 2_665 ?
O008 P005 O009 Ba03 94(3) . . . 4_565 ?
O009 P005 O006 Ba03 141.7(17) . . . 4_564 ?
O009 P005 O006 Ba03 -7.7(8) . . . 2_665 ?
O009 P005 O007 Pb01 -164.9(17) . . . 4_564 ?
O009 P005 O007 Pb02 41.6(16) . . . . ?
O009 P005 O007 Ba03 -57.9(13) . . . 3_455 ?
O009 P005 O008 Pb01 14.0(13) . . . . ?
O009 P005 O008 Pb02 110.1(12) . . . 4_564 ?
O009 P005 O008 Ba03 -123.6(14) . . . . ?

_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 4.044
_oxdiff_exptl_absorpt_empirical_full_min 0.407
# start Validation Reply Form
_vrf_PLAT213_380kbppo            
;
PROBLEM: Atom O006            has ADP max/min Ratio .....        8.2 prolat
RESPONSE: Test ratio adp max/min in main residue(s)
;
_vrf_PLAT971_380kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.69Ang From Ba03            5.35 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT972_380kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.38Ang From Cl04           -2.65 eA-3  
RESPONSE: Test for large negative calculated residual density
;
_vrf_PLAT973_380kbppo            
;
PROBLEM: Check Calcd Positive Resid. Density on      Pb02       1.60 eA-3  
RESPONSE: Test for large positive density on metal atom
;
_vrf_PLAT987_380kbppo            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_140
_database_code_depnum_ccdc_archive 'CCDC 2360706'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1686(6)
_cell_length_b                   10.1686(6)
_cell_length_c                   7.5069(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     672.22(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1721
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      33.6130
_cell_measurement_theta_min      2.2920
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0710
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4151
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.761
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.540
_diffrn_reflns_theta_min         3.566
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -31.00   5.00   0.50    0.18    --  -14.53 105.00-160.00   72
  2  ω    -31.00  18.00   0.50    0.18    --   12.34 -44.00 131.00   98
  3  ω    -83.00 -39.00   0.50    0.18    --  -14.53-178.00  60.00   88
  4  ω    -87.00 -47.00   0.50    0.18    --  -14.53-178.00-120.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0273959000
_diffrn_orient_matrix_UB_12      0.0395133000
_diffrn_orient_matrix_UB_13      0.0521340000
_diffrn_orient_matrix_UB_21      0.0594095000
_diffrn_orient_matrix_UB_22      0.0196866000
_diffrn_orient_matrix_UB_23      0.0621355000
_diffrn_orient_matrix_UB_31      0.0469769000
_diffrn_orient_matrix_UB_32      0.0674235000
_diffrn_orient_matrix_UB_33      -0.0485434000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    0.908
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                997
_reflns_number_total             1352
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.967
_refine_diff_density_min         -4.116
_refine_diff_density_rms         0.561
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1352
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1331
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.67(9)
 0.33(9)
2. Uiso/Uaniso restraints and constraints
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O006) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(P005) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
3. Others
 Fixed Sof: Pb01(0.26667) Pb1(0.26667)
;
_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
Pb01 Pb 1.333333 0.666667 0.36271(18) 0.0144(6) Uani 0.8 3 d S T P . .
Ba03 Ba 0.99345(9) 0.25232(9) 0.6128(9) 0.0137(2) Uani 1 1 d . . . . .
Cl00 Cl 1.000000 0.000000 0.361(4) 0.0138(11) Uani 1 3 d S T P . .
P005 P 1.0375(4) 0.6262(4) 0.609(2) 0.0135(7) Uani 1 1 d . U . . .
O006 O 1.089(3) 0.732(3) 0.437(3) 0.018(5) Uani 1 1 d . U . . .
O007 O 1.1264(12) 0.5395(12) 0.617(5) 0.022(3) Uani 1 1 d . . . . .
Pb1 Pb 1.333333 0.666667 0.86347(13) 0.0164(6) Uani 0.8 3 d S T P . .
O1 O 0.8662(12) 0.5148(13) 0.598(4) 0.024(3) Uani 1 1 d . U . . .
O2 O 1.089(4) 0.726(4) 0.768(4) 0.033(7) 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
Pb01 Ba03 4.240(3) 4_764 ?
Pb01 Ba03 4.240(3) 6_654 ?
Pb01 Ba03 4.240(3) 5_664 ?
Pb01 O007 2.65(3) 3_775 ?
Pb01 O007 2.65(3) 2_755 ?
Pb01 O007 2.65(3) . ?
Ba03 Cl00 3.22(2) . ?
Ba03 Cl00 3.20(2) 4_755 ?
Ba03 P005 3.674(4) 3_665 ?
Ba03 P005 3.599(4) . ?
Ba03 P005 3.365(4) 2_755 ?
Ba03 O006 2.61(2) 4_765 ?
Ba03 O006 2.78(3) 2_755 ?
Ba03 O007 2.531(11) . ?
Ba03 Pb1 4.238(3) 4_764 ?
Ba03 O1 3.088(12) 3_665 ?
Ba03 O2 2.75(3) 2_755 ?
Ba03 O2 2.76(3) 4_764 ?
P005 O006 1.59(3) . ?
P005 O007 1.547(12) . ?
P005 O1 1.533(11) . ?
P005 O2 1.49(3) . ?
O007 Pb1 2.61(3) . ?
Pb1 O1 2.62(2) 4_765 ?
Pb1 O1 2.62(2) 5_665 ?
Pb1 O1 2.62(2) 6_655 ?

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
Ba03 Pb01 Ba03 101.91(11) 6_654 5_664 ?
Ba03 Pb01 Ba03 101.91(11) 4_764 5_664 ?
Ba03 Pb01 Ba03 101.91(11) 4_764 6_654 ?
O007 Pb01 Ba03 84.5(5) 3_775 6_654 ?
O007 Pb01 Ba03 97.0(3) . 5_664 ?
O007 Pb01 Ba03 84.5(5) . 4_764 ?
O007 Pb01 Ba03 158.1(5) . 6_654 ?
O007 Pb01 Ba03 84.5(5) 2_755 5_664 ?
O007 Pb01 Ba03 97.0(3) 3_775 4_764 ?
O007 Pb01 Ba03 158.1(5) 2_755 4_764 ?
O007 Pb01 Ba03 158.1(5) 3_775 5_664 ?
O007 Pb01 Ba03 97.0(3) 2_755 6_654 ?
O007 Pb01 O007 73.9(10) . 2_755 ?
O007 Pb01 O007 73.9(10) 3_775 . ?
O007 Pb01 O007 73.9(10) 3_775 2_755 ?
Cl00 Ba03 Cl00 71.650(18) 4_755 . ?
Cl00 Ba03 P005 84.88(19) 4_755 2_755 ?
Cl00 Ba03 P005 142.8(6) . . ?
Cl00 Ba03 P005 79.96(18) 4_755 3_665 ?
Cl00 Ba03 P005 79.45(18) . 3_665 ?
Cl00 Ba03 P005 144.2(6) 4_755 . ?
Cl00 Ba03 P005 84.29(18) . 2_755 ?
Cl00 Ba03 Pb1 138.25(4) 4_755 4_764 ?
Cl00 Ba03 Pb1 103.1(4) . 4_764 ?
P005 Ba03 P005 110.18(11) . 3_665 ?
P005 Ba03 P005 89.22(12) 2_755 . ?
P005 Ba03 P005 160.56(9) 2_755 3_665 ?
P005 Ba03 Pb1 59.10(15) . 4_764 ?
P005 Ba03 Pb1 58.62(15) 3_665 4_764 ?
P005 Ba03 Pb1 136.7(2) 2_755 4_764 ?
O006 Ba03 Cl00 69.1(8) 4_765 4_755 ?
O006 Ba03 Cl00 66.9(6) 2_755 . ?
O006 Ba03 Cl00 99.4(6) 2_755 4_755 ?
O006 Ba03 Cl00 137.3(8) 4_765 . ?
O006 Ba03 P005 78.0(6) 4_765 3_665 ?
O006 Ba03 P005 91.2(6) 2_755 . ?
O006 Ba03 P005 107.9(7) 4_765 2_755 ?
O006 Ba03 P005 144.4(6) 2_755 3_665 ?
O006 Ba03 P005 27.9(6) 2_755 2_755 ?
O006 Ba03 P005 79.4(7) 4_765 . ?
O006 Ba03 O006 135.5(9) 4_765 2_755 ?
O006 Ba03 Pb1 95.3(6) 4_765 4_764 ?
O006 Ba03 Pb1 116.9(5) 2_755 4_764 ?
O006 Ba03 O1 149.5(8) 2_755 3_665 ?
O006 Ba03 O1 73.7(8) 4_765 3_665 ?
O006 Ba03 O2 83.0(11) 4_765 2_755 ?
O006 Ba03 O2 138.6(4) 4_765 4_764 ?
O007 Ba03 Cl00 135.7(8) . . ?
O007 Ba03 Cl00 134.9(9) . 4_755 ?
O007 Ba03 P005 131.6(2) . 3_665 ?
O007 Ba03 P005 67.9(2) . 2_755 ?
O007 Ba03 P005 21.4(3) . . ?
O007 Ba03 O006 73.0(7) . 2_755 ?
O007 Ba03 O006 85.4(10) . 4_765 ?
O007 Ba03 Pb1 78.4(5) . 4_764 ?
O007 Ba03 O1 107.3(3) . 3_665 ?
O007 Ba03 O2 71.1(8) . 2_755 ?
O007 Ba03 O2 85.9(11) . 4_764 ?
O1 Ba03 Cl00 100.5(4) 3_665 4_755 ?
O1 Ba03 Cl00 98.1(4) 3_665 . ?
O1 Ba03 P005 174.6(4) 3_665 2_755 ?
O1 Ba03 P005 85.9(2) 3_665 . ?
O1 Ba03 P005 24.3(2) 3_665 3_665 ?
O1 Ba03 Pb1 38.1(4) 3_665 4_764 ?
O2 Ba03 Cl00 137.5(9) 4_764 4_755 ?
O2 Ba03 Cl00 69.4(7) 2_755 4_755 ?
O2 Ba03 Cl00 68.9(9) 4_764 . ?
O2 Ba03 Cl00 98.4(8) 2_755 . ?
O2 Ba03 P005 77.9(8) 4_764 . ?
O2 Ba03 P005 78.0(7) 4_764 3_665 ?
O2 Ba03 P005 148.2(7) 2_755 3_665 ?
O2 Ba03 P005 90.8(7) 2_755 . ?
O2 Ba03 P005 106.0(8) 4_764 2_755 ?
O2 Ba03 P005 25.7(7) 2_755 2_755 ?
O2 Ba03 O006 79.2(11) 4_764 2_755 ?
O2 Ba03 O006 53.5(4) 2_755 2_755 ?
O2 Ba03 Pb1 149.5(7) 2_755 4_764 ?
O2 Ba03 Pb1 43.3(8) 4_764 4_764 ?
O2 Ba03 O1 70.5(9) 4_764 3_665 ?
O2 Ba03 O1 156.7(9) 2_755 3_665 ?
O2 Ba03 O2 131.3(10) 2_755 4_764 ?
Ba03 Cl00 Ba03 88.9(7) 2_645 3_765 ?
Ba03 Cl00 Ba03 90.795(14) 6_544 2_645 ?
Ba03 Cl00 Ba03 90.795(14) 4_754 3_765 ?
Ba03 Cl00 Ba03 179.5(10) 6_544 3_765 ?
Ba03 Cl00 Ba03 89.5(8) 4_754 5_664 ?
Ba03 Cl00 Ba03 90.794(14) 4_754 2_645 ?
Ba03 Cl00 Ba03 89.5(8) 4_754 6_544 ?
Ba03 Cl00 Ba03 88.9(7) . 2_645 ?
Ba03 Cl00 Ba03 89.5(8) 5_664 6_544 ?
Ba03 Cl00 Ba03 90.795(14) 5_664 3_765 ?
Ba03 Cl00 Ba03 179.5(10) 4_754 . ?
Ba03 Cl00 Ba03 88.9(7) . 3_765 ?
Ba03 Cl00 Ba03 90.794(14) 5_664 . ?
Ba03 Cl00 Ba03 90.794(14) 6_544 . ?
Ba03 Cl00 Ba03 179.5(10) 5_664 2_645 ?
O007 P005 O006 109.1(16) . . ?
O1 P005 O006 109.1(15) . . ?
O1 P005 O007 110.7(6) . . ?
O2 P005 O006 107.8(8) . . ?
O2 P005 O007 104.5(19) . . ?
O2 P005 O1 115.4(17) . . ?
Ba03 O006 Ba03 116.0(9) 4_764 3_775 ?
P005 O006 Ba03 97.2(12) . 3_775 ?
P005 O006 Ba03 142.3(15) . 4_764 ?
Ba03 O007 Pb01 113.0(9) . . ?
Ba03 O007 Pb1 114.4(10) . . ?
P005 O007 Pb01 104.0(13) . . ?
P005 O007 Ba03 122.0(6) . . ?
P005 O007 Pb1 107.6(13) . . ?
Pb1 O007 Pb01 91.3(3) . . ?
Ba03 Pb1 Ba03 101.97(11) 4_765 6_655 ?
Ba03 Pb1 Ba03 101.97(11) 4_765 5_665 ?
Ba03 Pb1 Ba03 101.97(11) 6_655 5_665 ?
O007 Pb1 Ba03 96.6(4) 3_775 4_765 ?
O007 Pb1 Ba03 96.6(4) 2_755 6_655 ?
O007 Pb1 Ba03 96.6(4) . 5_665 ?
O007 Pb1 Ba03 158.8(6) 2_755 4_765 ?
O007 Pb1 Ba03 158.8(6) 3_775 5_665 ?
O007 Pb1 Ba03 83.9(4) 3_775 6_655 ?
O007 Pb1 Ba03 83.9(4) 2_755 5_665 ?
O007 Pb1 Ba03 158.8(6) . 6_655 ?
O007 Pb1 Ba03 83.9(4) . 4_765 ?
O007 Pb1 O007 75.2(9) . 2_755 ?
O007 Pb1 O007 75.2(9) 3_775 2_755 ?
O007 Pb1 O007 75.2(9) 3_775 . ?
O007 Pb1 O1 126.0(4) 3_775 5_665 ?
O007 Pb1 O1 88.9(7) 2_755 5_665 ?
O007 Pb1 O1 149.7(4) 2_755 6_655 ?
O007 Pb1 O1 149.7(4) . 5_665 ?
O007 Pb1 O1 88.9(7) . 4_765 ?
O007 Pb1 O1 126.0(4) . 6_655 ?
O007 Pb1 O1 126.0(4) 2_755 4_765 ?
O007 Pb1 O1 149.7(4) 3_775 4_765 ?
O007 Pb1 O1 88.9(7) 3_775 6_655 ?
O1 Pb1 Ba03 55.5(3) 6_655 6_655 ?
O1 Pb1 Ba03 55.5(3) 4_765 4_765 ?
O1 Pb1 Ba03 111.3(6) 6_655 5_665 ?
O1 Pb1 Ba03 111.3(6) 4_765 6_655 ?
O1 Pb1 Ba03 111.3(6) 5_665 4_765 ?
O1 Pb1 Ba03 46.5(3) 5_665 6_655 ?
O1 Pb1 Ba03 55.5(3) 5_665 5_665 ?
O1 Pb1 Ba03 46.5(3) 6_655 4_765 ?
O1 Pb1 Ba03 46.5(3) 4_765 5_665 ?
O1 Pb1 O1 79.8(8) 6_655 5_665 ?
O1 Pb1 O1 79.8(8) 6_655 4_765 ?
O1 Pb1 O1 79.8(8) 4_765 5_665 ?
P005 O1 Ba03 99.8(5) . 2_655 ?
P005 O1 Pb1 138.3(16) . 4_764 ?
Pb1 O1 Ba03 95.4(5) 4_764 2_655 ?
Ba03 O2 Ba03 111.9(11) 3_775 4_765 ?
P005 O2 Ba03 142.2(19) . 4_765 ?
P005 O2 Ba03 101.1(16) . 3_775 ?

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
O006 P005 O007 Pb01 8.9(16) . . . . ?
O006 P005 O007 Ba03 -120.1(19) . . . . ?
O006 P005 O007 Pb1 104.8(16) . . . . ?
O006 P005 O1 Ba03 -63.7(14) . . . 2_655 ?
O006 P005 O1 Pb1 46.1(16) . . . 4_764 ?
O006 P005 O2 Ba03 -6.5(8) . . . 3_775 ?
O006 P005 O2 Ba03 144(4) . . . 4_765 ?
O007 P005 O006 Ba03 -106.6(12) . . . 3_775 ?
O007 P005 O006 Ba03 101(2) . . . 4_764 ?
O007 P005 O1 Ba03 176.2(16) . . . 2_655 ?
O007 P005 O1 Pb1 -74(2) . . . 4_764 ?
O007 P005 O2 Ba03 -100(3) . . . 4_765 ?
O007 P005 O2 Ba03 109.5(13) . . . 3_775 ?
O1 P005 O006 Ba03 -20(3) . . . 4_764 ?
O1 P005 O006 Ba03 132.4(10) . . . 3_775 ?
O1 P005 O007 Pb01 129.0(12) . . . . ?
O1 P005 O007 Ba03 0(3) . . . . ?
O1 P005 O007 Pb1 -135.1(12) . . . . ?
O1 P005 O2 Ba03 22(4) . . . 4_765 ?
O1 P005 O2 Ba03 -128.7(11) . . . 3_775 ?
O2 P005 O006 Ba03 6.4(8) . . . 3_775 ?
O2 P005 O006 Ba03 -146(3) . . . 4_764 ?
O2 P005 O007 Pb01 -106.1(18) . . . . ?
O2 P005 O007 Ba03 125(2) . . . . ?
O2 P005 O007 Pb1 -10.3(18) . . . . ?
O2 P005 O1 Ba03 57.8(19) . . . 2_655 ?
O2 P005 O1 Pb1 167.6(19) . . . 4_764 ?

_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 2.614
_oxdiff_exptl_absorpt_empirical_full_min 0.479
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.67(9)
2 0.33(9)
# start Validation Reply Form
_vrf_PLAT971_140                 
;
PROBLEM: Check Calcd Resid. Dens.  0.68Ang From Ba03            4.52 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT972_140                 
;
PROBLEM: Check Calcd Resid. Dens.  0.53Ang From Pb01           -3.67 eA-3  
RESPONSE: Test for large negative calculated residual density
;
# end Validation Reply Form

####################################################################### 
# 
# 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_160kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360707'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1673(7)
_cell_length_b                   10.1673(7)
_cell_length_c                   7.5068(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     672.04(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1586
_cell_measurement_temperature    159.99(10)
_cell_measurement_theta_max      33.0050
_cell_measurement_theta_min      2.2970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.251
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0777
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4039
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.542
_diffrn_reflns_theta_min         2.313
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      159.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -44.00   0.50    0.18    --  -14.53 178.00-120.00   74
  2  ω    -28.00   4.00   0.50    0.18    --  -14.53 105.00-160.00   64
  3  ω     -8.00  46.00   0.50    0.18    --  -14.53  55.00 -11.00  108
  4  ω    -86.00 -46.00   0.50    0.18    --  -14.53-178.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0274848000
_diffrn_orient_matrix_UB_12      -0.0395363000
_diffrn_orient_matrix_UB_13      0.0519972000
_diffrn_orient_matrix_UB_21      -0.0597166000
_diffrn_orient_matrix_UB_22      -0.0201488000
_diffrn_orient_matrix_UB_23      0.0619774000
_diffrn_orient_matrix_UB_31      -0.0465923000
_diffrn_orient_matrix_UB_32      -0.0671999000
_diffrn_orient_matrix_UB_33      -0.0488925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.632
_reflns_number_gt                994
_reflns_number_total             1382
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.130
_refine_diff_density_min         -3.674
_refine_diff_density_rms         0.605
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1382
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      0.963
_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)+(0.0807P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1430
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.65(6)
 0.35(6)
2. Uiso/Uaniso restraints and constraints
Uanis(O006) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O008) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O007) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 1.333333 0.666667 0.7162(2) 0.0179(7) Uani 0.8 3 d S T P . .
Pb02 Pb 0.666667 0.333333 0.71678(9) 0.0138(6) Uani 0.8 3 d S T P . .
Ba03 Ba 1.00656(10) 0.74766(10) 0.4653(9) 0.0144(3) Uani 1 1 d . . . . .
Cl04 Cl 1.000000 1.000000 0.718(5) 0.0151(12) Uani 1 3 d S T P . .
P005 P 0.9628(5) 0.3741(5) 0.464(3) 0.0144(8) Uani 1 1 d . . . . .
O006 O 0.904(2) 0.267(2) 0.631(3) 0.010(4) Uani 1 1 d . U . . .
O007 O 1.1331(13) 0.4859(15) 0.467(5) 0.031(4) Uani 1 1 d . U . . .
O008 O 0.8749(12) 0.4622(13) 0.446(3) 0.014(3) Uani 1 1 d . U . . .
O009 O 0.925(3) 0.276(4) 0.302(5) 0.050(8) 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
Pb01 Ba03 4.243(3) 2_755 ?
Pb01 Ba03 4.243(3) 3_775 ?
Pb01 Ba03 4.243(3) . ?
Pb01 O007 2.70(3) . ?
Pb01 O007 2.70(3) 3_775 ?
Pb01 O007 2.70(3) 2_755 ?
Pb01 O008 2.527(17) 5_665 ?
Pb01 O008 2.527(17) 6_655 ?
Pb01 O008 2.527(17) 4_765 ?
Pb02 Ba03 4.235(3) 4_765 ?
Pb02 Ba03 4.235(3) 5_565 ?
Pb02 Ba03 4.235(3) 6_545 ?
Pb02 O007 2.71(3) 6_545 ?
Pb02 O007 2.71(3) 5_565 ?
Pb02 O007 2.71(3) 4_765 ?
Pb02 O008 2.751(18) 3_665 ?
Pb02 O008 2.751(18) 2_655 ?
Pb02 O008 2.751(18) . ?
Ba03 Cl04 3.22(2) . ?
Ba03 Cl04 3.19(2) 4_774 ?
Ba03 P005 3.367(4) 2_655 ?
Ba03 P005 3.597(4) . ?
Ba03 P005 3.672(4) 3_775 ?
Ba03 O006 2.72(2) 2_655 ?
Ba03 O006 2.701(19) 4_764 ?
Ba03 O007 3.098(14) 3_775 ?
Ba03 O008 2.521(11) . ?
Ba03 O009 2.66(3) 4_765 ?
Ba03 O009 2.81(4) 2_655 ?
P005 O006 1.57(2) . ?
P005 O007 1.524(12) . ?
P005 O008 1.556(12) . ?
P005 O009 1.50(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
Ba03 Pb01 Ba03 101.79(11) 3_775 2_755 ?
Ba03 Pb01 Ba03 101.79(11) . 3_775 ?
Ba03 Pb01 Ba03 101.79(11) . 2_755 ?
O007 Pb01 Ba03 46.7(3) 3_775 . ?
O007 Pb01 Ba03 46.8(3) . 2_755 ?
O007 Pb01 Ba03 46.7(3) 2_755 3_775 ?
O007 Pb01 Ba03 55.0(3) . . ?
O007 Pb01 Ba03 109.6(6) . 3_775 ?
O007 Pb01 Ba03 109.6(6) 2_755 . ?
O007 Pb01 Ba03 109.6(6) 3_775 2_755 ?
O007 Pb01 Ba03 55.0(3) 2_755 2_755 ?
O007 Pb01 Ba03 55.0(3) 3_775 3_775 ?
O007 Pb01 O007 77.3(9) . 2_755 ?
O007 Pb01 O007 77.3(9) 3_775 2_755 ?
O007 Pb01 O007 77.3(9) 3_775 . ?
O008 Pb01 Ba03 82.5(3) 4_765 . ?
O008 Pb01 Ba03 82.5(3) 6_655 3_775 ?
O008 Pb01 Ba03 161.0(4) 5_665 . ?
O008 Pb01 Ba03 161.0(4) 6_655 2_755 ?
O008 Pb01 Ba03 95.3(3) 6_655 . ?
O008 Pb01 Ba03 82.5(3) 5_665 2_755 ?
O008 Pb01 Ba03 161.0(4) 4_765 3_775 ?
O008 Pb01 Ba03 95.3(3) 5_665 3_775 ?
O008 Pb01 Ba03 95.3(3) 4_765 2_755 ?
O008 Pb01 O007 88.1(6) 5_665 2_755 ?
O008 Pb01 O007 149.2(4) 6_655 . ?
O008 Pb01 O007 126.1(5) 6_655 2_755 ?
O008 Pb01 O007 88.1(6) 6_655 3_775 ?
O008 Pb01 O007 126.1(5) 5_665 . ?
O008 Pb01 O007 126.1(4) 4_765 3_775 ?
O008 Pb01 O007 149.2(4) 4_765 2_755 ?
O008 Pb01 O007 149.2(4) 5_665 3_775 ?
O008 Pb01 O007 88.1(6) 4_765 . ?
O008 Pb01 O008 78.7(6) 6_655 4_765 ?
O008 Pb01 O008 78.7(6) 4_765 5_665 ?
O008 Pb01 O008 78.7(6) 6_655 5_665 ?
Ba03 Pb02 Ba03 102.06(10) 6_545 5_565 ?
Ba03 Pb02 Ba03 102.06(10) 4_765 6_545 ?
Ba03 Pb02 Ba03 102.06(10) 4_765 5_565 ?
O007 Pb02 Ba03 46.9(3) 4_765 5_565 ?
O007 Pb02 Ba03 109.6(6) 4_765 6_545 ?
O007 Pb02 Ba03 55.2(3) 6_545 6_545 ?
O007 Pb02 Ba03 55.2(3) 4_765 4_765 ?
O007 Pb02 Ba03 46.9(3) 5_565 6_545 ?
O007 Pb02 Ba03 109.6(6) 5_565 4_765 ?
O007 Pb02 Ba03 109.6(6) 6_545 5_565 ?
O007 Pb02 Ba03 46.9(3) 6_545 4_765 ?
O007 Pb02 Ba03 55.2(3) 5_565 5_565 ?
O007 Pb02 O007 77.0(9) 6_545 4_765 ?
O007 Pb02 O007 77.0(9) 6_545 5_565 ?
O007 Pb02 O007 77.0(9) 4_765 5_565 ?
O007 Pb02 O008 93.0(6) 5_565 2_655 ?
O007 Pb02 O008 150.3(4) 4_765 3_665 ?
O007 Pb02 O008 128.5(4) 6_545 . ?
O007 Pb02 O008 93.0(6) 6_545 3_665 ?
O007 Pb02 O008 93.0(6) 4_765 . ?
O007 Pb02 O008 150.3(4) 6_545 2_655 ?
O007 Pb02 O008 128.5(4) 4_765 2_655 ?
O007 Pb02 O008 128.5(4) 5_565 3_665 ?
O007 Pb02 O008 150.3(4) 5_565 . ?
O008 Pb02 Ba03 85.8(3) 3_665 6_545 ?
O008 Pb02 Ba03 156.6(3) 2_655 4_765 ?
O008 Pb02 Ba03 97.7(3) . 5_565 ?
O008 Pb02 Ba03 156.6(3) . 6_545 ?
O008 Pb02 Ba03 156.6(3) 3_665 5_565 ?
O008 Pb02 Ba03 97.7(3) 2_655 6_545 ?
O008 Pb02 Ba03 85.8(3) 2_655 5_565 ?
O008 Pb02 Ba03 97.7(3) 3_665 4_765 ?
O008 Pb02 Ba03 85.8(3) . 4_765 ?
O008 Pb02 O008 71.2(6) . 2_655 ?
O008 Pb02 O008 71.2(6) 3_665 2_655 ?
O008 Pb02 O008 71.2(6) 3_665 . ?
Cl04 Ba03 Pb02 103.5(5) 4_774 4_764 ?
Cl04 Ba03 Pb02 138.22(4) . 4_764 ?
Cl04 Ba03 Cl04 71.65(2) 4_774 . ?
Cl04 Ba03 P005 79.61(19) 4_774 3_775 ?
Cl04 Ba03 P005 84.68(18) . 2_655 ?
Cl04 Ba03 P005 79.86(19) . 3_775 ?
Cl04 Ba03 P005 84.5(2) 4_774 2_655 ?
Cl04 Ba03 P005 143.3(7) . . ?
Cl04 Ba03 P005 143.7(7) 4_774 . ?
P005 Ba03 Pb02 58.75(16) 3_775 4_764 ?
P005 Ba03 Pb02 136.9(2) 2_655 4_764 ?
P005 Ba03 Pb02 59.22(18) . 4_764 ?
P005 Ba03 P005 89.28(13) 2_655 . ?
P005 Ba03 P005 110.12(12) . 3_775 ?
P005 Ba03 P005 160.59(9) 2_655 3_775 ?
O006 Ba03 Pb02 149.2(4) 2_655 4_764 ?
O006 Ba03 Pb02 42.4(4) 4_764 4_764 ?
O006 Ba03 Cl04 99.7(5) 2_655 4_774 ?
O006 Ba03 Cl04 137.2(7) 4_764 . ?
O006 Ba03 Cl04 69.3(7) 4_764 4_774 ?
O006 Ba03 Cl04 68.7(5) 2_655 . ?
O006 Ba03 P005 27.3(5) 2_655 2_655 ?
O006 Ba03 P005 146.7(5) 2_655 3_775 ?
O006 Ba03 P005 78.9(5) 4_764 . ?
O006 Ba03 P005 90.2(5) 2_655 . ?
O006 Ba03 P005 76.6(5) 4_764 3_775 ?
O006 Ba03 P005 108.0(5) 4_764 2_655 ?
O006 Ba03 O006 134.7(6) 4_764 2_655 ?
O006 Ba03 O007 152.3(8) 2_655 3_775 ?
O006 Ba03 O007 71.3(8) 4_764 3_775 ?
O006 Ba03 O009 53.1(5) 2_655 2_655 ?
O006 Ba03 O009 83.5(9) 4_764 2_655 ?
O007 Ba03 Pb02 39.6(5) 3_775 4_764 ?
O007 Ba03 Cl04 99.1(4) 3_775 . ?
O007 Ba03 Cl04 99.5(5) 3_775 4_774 ?
O007 Ba03 P005 86.0(2) 3_775 . ?
O007 Ba03 P005 175.2(2) 3_775 2_655 ?
O007 Ba03 P005 24.2(2) 3_775 3_775 ?
O008 Ba03 Pb02 76.5(3) . 4_764 ?
O008 Ba03 Cl04 132.7(6) . 4_774 ?
O008 Ba03 Cl04 137.9(6) . . ?
O008 Ba03 P005 131.3(3) . 3_775 ?
O008 Ba03 P005 21.5(3) . . ?
O008 Ba03 P005 68.0(3) . 2_655 ?
O008 Ba03 O006 72.9(5) . 2_655 ?
O008 Ba03 O006 83.2(6) . 4_764 ?
O008 Ba03 O007 107.2(3) . 3_775 ?
O008 Ba03 O009 87.9(9) . 4_765 ?
O008 Ba03 O009 72.7(8) . 2_655 ?
O009 Ba03 Pb02 120.0(7) 2_655 4_764 ?
O009 Ba03 Pb02 97.7(9) 4_765 4_764 ?
O009 Ba03 Cl04 96.8(8) 2_655 . ?
O009 Ba03 Cl04 137.3(10) 4_765 4_774 ?
O009 Ba03 Cl04 67.9(11) 4_765 . ?
O009 Ba03 Cl04 66.7(7) 2_655 4_774 ?
O009 Ba03 P005 145.3(7) 2_655 3_775 ?
O009 Ba03 P005 78.9(9) 4_765 . ?
O009 Ba03 P005 93.3(8) 2_655 . ?
O009 Ba03 P005 26.1(7) 2_655 2_655 ?
O009 Ba03 P005 104.4(7) 4_765 2_655 ?
O009 Ba03 P005 80.5(7) 4_765 3_775 ?
O009 Ba03 O006 77.9(9) 4_765 2_655 ?
O009 Ba03 O006 140.1(7) 4_765 4_764 ?
O009 Ba03 O007 74.5(10) 4_765 3_775 ?
O009 Ba03 O007 154.4(9) 2_655 3_775 ?
O009 Ba03 O009 130.5(10) 4_765 2_655 ?
Ba03 Cl04 Ba03 90.795(17) 6_655 2_765 ?
Ba03 Cl04 Ba03 88.7(8) 3_675 . ?
Ba03 Cl04 Ba03 89.7(8) 6_655 5_565 ?
Ba03 Cl04 Ba03 90.796(17) 6_655 . ?
Ba03 Cl04 Ba03 88.7(8) 3_675 2_765 ?
Ba03 Cl04 Ba03 179.4(11) 5_565 2_765 ?
Ba03 Cl04 Ba03 89.7(8) 5_565 4_775 ?
Ba03 Cl04 Ba03 89.7(8) 6_655 4_775 ?
Ba03 Cl04 Ba03 90.796(17) 5_565 . ?
Ba03 Cl04 Ba03 179.4(11) 4_775 . ?
Ba03 Cl04 Ba03 179.4(11) 6_655 3_675 ?
Ba03 Cl04 Ba03 88.7(8) 2_765 . ?
Ba03 Cl04 Ba03 90.795(17) 5_565 3_675 ?
Ba03 Cl04 Ba03 90.796(17) 4_775 3_675 ?
Ba03 Cl04 Ba03 90.796(17) 4_775 2_765 ?
O007 P005 O006 113.6(14) . . ?
O007 P005 O008 109.7(7) . . ?
O008 P005 O006 110.0(12) . . ?
O009 P005 O006 107.7(12) . . ?
O009 P005 O007 109.2(16) . . ?
O009 P005 O008 106.3(19) . . ?
Ba03 O006 Ba03 114.7(8) 4_765 3_665 ?
P005 O006 Ba03 99.9(9) . 3_665 ?
P005 O006 Ba03 139.3(10) . 4_765 ?
Pb01 O007 Pb02 87.9(3) . 4_764 ?
Pb01 O007 Ba03 93.9(6) . 2_755 ?
Pb02 O007 Ba03 93.5(5) 4_764 2_755 ?
P005 O007 Pb01 135.2(16) . . ?
P005 O007 Pb02 133.1(17) . 4_764 ?
P005 O007 Ba03 99.6(6) . 2_755 ?
Pb01 O008 Pb02 90.7(3) 4_764 . ?
Ba03 O008 Pb01 117.5(6) . 4_764 ?
Ba03 O008 Pb02 110.1(6) . . ?
P005 O008 Pb01 109.6(8) . 4_764 ?
P005 O008 Pb02 100.8(9) . . ?
P005 O008 Ba03 122.0(6) . . ?
Ba03 O009 Ba03 113.1(11) 4_764 3_665 ?
P005 O009 Ba03 147.1(18) . 4_764 ?
P005 O009 Ba03 98.3(17) . 3_665 ?

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
O006 P005 O007 Pb01 -43.6(17) . . . . ?
O006 P005 O007 Pb02 165.9(11) . . . 4_764 ?
O006 P005 O007 Ba03 61.9(14) . . . 2_755 ?
O006 P005 O008 Pb01 -99.0(12) . . . 4_764 ?
O006 P005 O008 Pb02 -4.4(11) . . . . ?
O006 P005 O008 Ba03 117.7(11) . . . . ?
O006 P005 O009 Ba03 -154(4) . . . 4_764 ?
O006 P005 O009 Ba03 9.0(12) . . . 3_665 ?
O007 P005 O006 Ba03 18(2) . . . 4_765 ?
O007 P005 O006 Ba03 -130.4(10) . . . 3_665 ?
O007 P005 O008 Pb01 135.2(13) . . . 4_764 ?
O007 P005 O008 Pb02 -130.2(14) . . . . ?
O007 P005 O008 Ba03 -8(2) . . . . ?
O007 P005 O009 Ba03 132.8(11) . . . 3_665 ?
O007 P005 O009 Ba03 -30(5) . . . 4_764 ?
O008 P005 O006 Ba03 106.1(10) . . . 3_665 ?
O008 P005 O006 Ba03 -105.2(17) . . . 4_765 ?
O008 P005 O007 Pb01 80.0(19) . . . . ?
O008 P005 O007 Pb02 -70.4(18) . . . 4_764 ?
O008 P005 O007 Ba03 -174.5(12) . . . 2_755 ?
O008 P005 O009 Ba03 -108.9(12) . . . 3_665 ?
O008 P005 O009 Ba03 88(4) . . . 4_764 ?
O009 P005 O006 Ba03 139(3) . . . 4_765 ?
O009 P005 O006 Ba03 -9.3(12) . . . 3_665 ?
O009 P005 O007 Pb01 -164(2) . . . . ?
O009 P005 O007 Pb02 46(2) . . . 4_764 ?
O009 P005 O007 Ba03 -58(2) . . . 2_755 ?
O009 P005 O008 Pb01 17.3(16) . . . 4_764 ?
O009 P005 O008 Pb02 111.9(14) . . . . ?
O009 P005 O008 Ba03 -126.0(16) . . . . ?

_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 2.392
_oxdiff_exptl_absorpt_empirical_full_min 0.607
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.65(6)
2 0.35(6)
# start Validation Reply Form
_vrf_PLAT971_160kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.45Ang From Ba03            4.50 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT213_160kbppo            
;
PROBLEM: Atom O007            has ADP max/min Ratio .....        4.1 oblate
RESPONSE: Test ratio adp max/min in main residue(s)
;
_vrf_PLAT919_160kbppo            
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: Test for reflections effected by the beamstop
;
_vrf_PLAT972_160kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.45Ang From Pb01           -3.49 eA-3  
RESPONSE: Test for large negative calculated residual density
;
# end Validation Reply Form
####################################################################### 
# 
# 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_189
_database_code_depnum_ccdc_archive 'CCDC 2360709'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1657(6)
_cell_length_b                   10.1657(6)
_cell_length_c                   7.5006(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     671.28(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1960
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      32.9840
_cell_measurement_theta_min      2.3180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0498
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3767
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.786
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.959
_diffrn_reflns_theta_min         3.568
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00 -44.00   0.50    0.18    --  -14.53 178.00  60.00   84
  2  ω    -57.00  17.00   0.50    0.18    --   12.34 -79.00 -11.00  148
  3  ω    -76.00 -40.00   0.50    0.18    --  -14.53-178.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0395995000
_diffrn_orient_matrix_UB_12      0.0668736000
_diffrn_orient_matrix_UB_13      0.0520010000
_diffrn_orient_matrix_UB_21      0.0203774000
_diffrn_orient_matrix_UB_22      -0.0396392000
_diffrn_orient_matrix_UB_23      0.0618283000
_diffrn_orient_matrix_UB_31      0.0671557000
_diffrn_orient_matrix_UB_32      0.0208904000
_diffrn_orient_matrix_UB_33      -0.0492836000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.680
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.678
_reflns_number_gt                1039
_reflns_number_total             1436
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.048
_refine_diff_density_min         -3.348
_refine_diff_density_rms         0.508
_refine_ls_abs_structure_details 
;
 Flack x determined using 350 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.45(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         1436
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      0.987
_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)+(0.0667P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1217
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O006) \\sim Ueq, Uanis(O008) \\sim Ueq, Uanis(O009) \\sim Ueq,
Uanis(O007) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(P005) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
2. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.333333 0.666667 0.76193(14) 0.0165(7) Uani 0.8 3 d S T P . .
Pb02 Pb 0.333333 0.666667 0.26147(13) 0.0149(6) Uani 0.8 3 d S T P . .
Ba03 Ba -0.00658(9) 0.25246(9) 0.5114(4) 0.0141(2) Uani 1 1 d . . . . .
P005 P 0.0374(4) 0.6265(4) 0.5117(15) 0.0138(6) Uani 1 1 d . U . . .
O006 O 0.092(2) 0.732(2) 0.347(2) 0.015(4) Uani 1 1 d . U . . .
O007 O -0.1358(13) 0.5119(13) 0.514(4) 0.029(2) Uani 1 1 d . U . . .
O008 O 0.1275(12) 0.5394(12) 0.496(3) 0.019(2) Uani 1 1 d . U . . .
O009 O 0.083(3) 0.724(3) 0.680(3) 0.041(6) Uani 1 1 d . U . . .
Cl1 Cl 0.000000 0.000000 0.7643(19) 0.0135(10) Uiso 1 3 d S . 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
Pb01 Ba03 4.2359(17) 6_665 ?
Pb01 Ba03 4.2358(17) 5 ?
Pb01 Ba03 4.2359(17) 4_565 ?
Pb01 O007 2.69(2) 4_565 ?
Pb01 O007 2.69(2) 6_665 ?
Pb01 O007 2.69(2) 5 ?
Pb01 O008 2.705(16) 3_565 ?
Pb01 O008 2.705(16) . ?
Pb01 O008 2.705(16) 2_665 ?
Pb02 Ba03 4.2377(17) 4_564 ?
Pb02 Ba03 4.2376(17) 5_554 ?
Pb02 Ba03 4.2376(17) 6_664 ?
Pb02 O007 2.67(2) 6_664 ?
Pb02 O007 2.67(2) 4_564 ?
Pb02 O007 2.67(2) 5_554 ?
Pb02 O008 2.539(16) 3_565 ?
Pb02 O008 2.539(16) . ?
Pb02 O008 2.539(16) 2_665 ?
Ba03 P005 3.669(4) 3_455 ?
Ba03 P005 3.361(4) 2_665 ?
Ba03 P005 3.600(4) . ?
Ba03 O006 2.727(18) 2_665 ?
Ba03 O006 2.692(15) 4_565 ?
Ba03 O007 3.097(12) 3_455 ?
Ba03 O008 2.531(10) . ?
Ba03 O009 2.65(2) 4_564 ?
Ba03 O009 2.82(3) 2_665 ?
Ba03 Cl1 3.194(10) 4_554 ?
Ba03 Cl1 3.219(10) . ?
P005 O006 1.549(17) . ?
P005 O007 1.551(12) . ?
P005 O008 1.564(11) . ?
P005 O009 1.52(2) . ?

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
Ba03 Pb01 Ba03 101.96(5) 4_565 5 ?
Ba03 Pb01 Ba03 101.96(5) 4_565 6_665 ?
Ba03 Pb01 Ba03 101.96(5) 6_665 5 ?
O007 Pb01 Ba03 46.8(3) 6_665 4_565 ?
O007 Pb01 Ba03 109.0(4) 5 4_565 ?
O007 Pb01 Ba03 46.8(3) 5 6_665 ?
O007 Pb01 Ba03 55.1(3) 5 5 ?
O007 Pb01 Ba03 46.8(2) 4_565 5 ?
O007 Pb01 Ba03 109.0(4) 6_665 5 ?
O007 Pb01 Ba03 55.1(3) 6_665 6_665 ?
O007 Pb01 Ba03 109.0(4) 4_565 6_665 ?
O007 Pb01 Ba03 55.1(3) 4_565 4_565 ?
O007 Pb01 O007 76.2(7) 6_665 4_565 ?
O007 Pb01 O007 76.2(7) 6_665 5 ?
O007 Pb01 O007 76.2(7) 4_565 5 ?
O007 Pb01 O008 93.2(5) 6_665 3_565 ?
O007 Pb01 O008 128.5(4) 4_565 2_665 ?
O007 Pb01 O008 128.5(4) 5 3_565 ?
O007 Pb01 O008 150.5(3) 4_565 3_565 ?
O007 Pb01 O008 128.5(4) 6_665 . ?
O007 Pb01 O008 150.5(3) 6_665 2_665 ?
O007 Pb01 O008 93.2(5) 4_565 . ?
O007 Pb01 O008 93.2(5) 5 2_665 ?
O007 Pb01 O008 150.5(3) 5 . ?
O008 Pb01 Ba03 97.6(3) 3_565 4_565 ?
O008 Pb01 Ba03 156.9(3) 2_665 4_565 ?
O008 Pb01 Ba03 97.6(3) 2_665 6_665 ?
O008 Pb01 Ba03 97.6(3) . 5 ?
O008 Pb01 Ba03 156.9(3) 3_565 5 ?
O008 Pb01 Ba03 156.9(3) . 6_665 ?
O008 Pb01 Ba03 85.6(3) 3_565 6_665 ?
O008 Pb01 Ba03 85.6(3) . 4_565 ?
O008 Pb01 Ba03 85.6(3) 2_665 5 ?
O008 Pb01 O008 71.7(5) . 3_565 ?
O008 Pb01 O008 71.7(5) 3_565 2_665 ?
O008 Pb01 O008 71.7(5) . 2_665 ?
Ba03 Pb02 Ba03 101.90(5) 6_664 5_554 ?
Ba03 Pb02 Ba03 101.90(5) 4_564 6_664 ?
Ba03 Pb02 Ba03 101.90(5) 4_564 5_554 ?
O007 Pb02 Ba03 55.1(2) 5_554 5_554 ?
O007 Pb02 Ba03 109.5(5) 6_664 5_554 ?
O007 Pb02 Ba03 109.5(5) 5_554 4_564 ?
O007 Pb02 Ba03 109.5(5) 4_564 6_664 ?
O007 Pb02 Ba03 46.8(2) 4_564 5_554 ?
O007 Pb02 Ba03 46.8(2) 5_554 6_664 ?
O007 Pb02 Ba03 55.1(2) 4_564 4_564 ?
O007 Pb02 Ba03 55.1(2) 6_664 6_664 ?
O007 Pb02 Ba03 46.8(2) 6_664 4_564 ?
O007 Pb02 O007 76.9(7) 6_664 5_554 ?
O007 Pb02 O007 76.9(7) 6_664 4_564 ?
O007 Pb02 O007 76.9(7) 4_564 5_554 ?
O008 Pb02 Ba03 160.1(3) . 6_664 ?
O008 Pb02 Ba03 160.1(3) 3_565 5_554 ?
O008 Pb02 Ba03 83.1(3) 2_665 5_554 ?
O008 Pb02 Ba03 95.8(3) 2_665 6_664 ?
O008 Pb02 Ba03 95.8(3) . 5_554 ?
O008 Pb02 Ba03 83.1(3) . 4_564 ?
O008 Pb02 Ba03 83.1(3) 3_565 6_664 ?
O008 Pb02 Ba03 160.1(3) 2_665 4_564 ?
O008 Pb02 Ba03 95.8(3) 3_565 4_564 ?
O008 Pb02 O007 149.6(4) 2_665 6_664 ?
O008 Pb02 O007 89.3(6) 2_665 5_554 ?
O008 Pb02 O007 126.6(4) 3_565 5_554 ?
O008 Pb02 O007 149.6(4) 3_565 4_564 ?
O008 Pb02 O007 126.6(4) . 6_664 ?
O008 Pb02 O007 89.3(5) 3_565 6_664 ?
O008 Pb02 O007 149.6(4) . 5_554 ?
O008 Pb02 O007 89.3(6) . 4_564 ?
O008 Pb02 O007 126.6(4) 2_665 4_564 ?
O008 Pb02 O008 77.2(5) . 2_665 ?
O008 Pb02 O008 77.2(5) 3_565 . ?
O008 Pb02 O008 77.2(5) 3_565 2_665 ?
P005 Ba03 Pb01 59.37(11) . 4_564 ?
P005 Ba03 Pb01 58.93(10) 3_455 4_564 ?
P005 Ba03 Pb01 137.09(14) 2_665 4_564 ?
P005 Ba03 P005 160.45(8) 2_665 3_455 ?
P005 Ba03 P005 110.23(10) . 3_455 ?
P005 Ba03 P005 89.32(11) 2_665 . ?
O006 Ba03 Pb01 117.7(4) 2_665 4_564 ?
O006 Ba03 Pb01 95.4(4) 4_565 4_564 ?
O006 Ba03 P005 79.2(4) 4_565 . ?
O006 Ba03 P005 107.4(5) 4_565 2_665 ?
O006 Ba03 P005 77.3(4) 4_565 3_455 ?
O006 Ba03 P005 146.3(4) 2_665 3_455 ?
O006 Ba03 P005 90.9(4) 2_665 . ?
O006 Ba03 P005 27.0(3) 2_665 2_665 ?
O006 Ba03 O006 134.1(6) 4_565 2_665 ?
O006 Ba03 O007 71.3(6) 4_565 3_455 ?
O006 Ba03 O007 153.2(6) 2_665 3_455 ?
O006 Ba03 O009 53.6(4) 2_665 2_665 ?
O006 Ba03 O009 81.8(8) 4_565 2_665 ?
O006 Ba03 Cl1 68.4(4) 2_665 4_554 ?
O006 Ba03 Cl1 136.5(4) 4_565 4_554 ?
O006 Ba03 Cl1 99.3(4) 2_665 . ?
O006 Ba03 Cl1 68.4(5) 4_565 . ?
O007 Ba03 Pb01 39.4(4) 3_455 4_564 ?
O007 Ba03 P005 85.5(2) 3_455 . ?
O007 Ba03 P005 174.9(2) 3_455 2_665 ?
O007 Ba03 P005 24.7(2) 3_455 3_455 ?
O007 Ba03 Cl1 99.9(3) 3_455 4_554 ?
O007 Ba03 Cl1 99.4(3) 3_455 . ?
O008 Ba03 Pb01 77.2(3) . 4_564 ?
O008 Ba03 P005 21.8(3) . . ?
O008 Ba03 P005 67.7(2) . 2_665 ?
O008 Ba03 P005 131.8(2) . 3_455 ?
O008 Ba03 O006 70.4(5) . 2_665 ?
O008 Ba03 O006 88.8(6) . 4_565 ?
O008 Ba03 O007 107.2(3) . 3_455 ?
O008 Ba03 O009 82.3(8) . 4_564 ?
O008 Ba03 O009 73.6(7) . 2_665 ?
O008 Ba03 Cl1 133.2(5) . 4_554 ?
O008 Ba03 Cl1 137.0(4) . . ?
O009 Ba03 Pb01 43.4(6) 4_564 4_564 ?
O009 Ba03 Pb01 150.7(6) 2_665 4_564 ?
O009 Ba03 P005 106.0(7) 4_564 2_665 ?
O009 Ba03 P005 77.9(7) 4_564 . ?
O009 Ba03 P005 91.6(6) 2_665 . ?
O009 Ba03 P005 26.7(5) 2_665 2_665 ?
O009 Ba03 P005 145.9(5) 2_665 3_455 ?
O009 Ba03 P005 79.2(6) 4_564 3_455 ?
O009 Ba03 O006 138.8(4) 4_564 4_565 ?
O009 Ba03 O006 80.0(9) 4_564 2_665 ?
O009 Ba03 O007 73.3(8) 4_564 3_455 ?
O009 Ba03 O007 152.9(7) 2_665 3_455 ?
O009 Ba03 O009 132.4(9) 4_564 2_665 ?
O009 Ba03 Cl1 69.8(7) 4_564 4_554 ?
O009 Ba03 Cl1 98.2(6) 2_665 4_554 ?
O009 Ba03 Cl1 138.6(7) 4_564 . ?
O009 Ba03 Cl1 67.6(5) 2_665 . ?
Cl1 Ba03 Pb01 103.5(2) 4_554 4_564 ?
Cl1 Ba03 Pb01 138.25(3) . 4_564 ?
Cl1 Ba03 P005 79.64(11) 4_554 3_455 ?
Cl1 Ba03 P005 79.68(11) . 3_455 ?
Cl1 Ba03 P005 143.9(4) 4_554 . ?
Cl1 Ba03 P005 143.2(3) . . ?
Cl1 Ba03 P005 84.52(12) . 2_665 ?
Cl1 Ba03 P005 84.52(12) 4_554 2_665 ?
Cl1 Ba03 Cl1 71.586(17) 4_554 . ?
O006 P005 O007 114.2(11) . . ?
O006 P005 O008 103.0(10) . . ?
O007 P005 O008 110.0(6) . . ?
O009 P005 O006 108.9(8) . . ?
O009 P005 O007 110.0(14) . . ?
O009 P005 O008 110.6(14) . . ?
Ba03 O006 Ba03 114.7(6) 4_564 3_565 ?
P005 O006 Ba03 140.5(11) . 4_564 ?
P005 O006 Ba03 100.0(8) . 3_565 ?
Pb01 O007 Ba03 93.8(5) 4_564 2_565 ?
Pb02 O007 Pb01 88.6(3) 4_565 4_564 ?
Pb02 O007 Ba03 94.3(5) 4_565 2_565 ?
P005 O007 Pb01 133.1(13) . 4_564 ?
P005 O007 Pb02 134.6(13) . 4_565 ?
P005 O007 Ba03 98.8(5) . 2_565 ?
Pb02 O008 Pb01 91.4(3) . . ?
Ba03 O008 Pb01 111.1(6) . . ?
Ba03 O008 Pb02 116.7(6) . . ?
P005 O008 Pb01 101.9(8) . . ?
P005 O008 Pb02 109.3(7) . . ?
P005 O008 Ba03 121.3(6) . . ?
Ba03 O009 Ba03 113.1(9) 4_565 3_565 ?
P005 O009 Ba03 97.1(12) . 3_565 ?
P005 O009 Ba03 145.8(17) . 4_565 ?
Ba03 Cl1 Ba03 179.4(5) 4 . ?
Ba03 Cl1 Ba03 88.8(3) 2 3 ?
Ba03 Cl1 Ba03 90.748(13) 6 . ?
Ba03 Cl1 Ba03 90.749(12) 4 3 ?
Ba03 Cl1 Ba03 88.8(3) . 3 ?
Ba03 Cl1 Ba03 89.7(3) 4 6 ?
Ba03 Cl1 Ba03 90.749(13) 5 . ?
Ba03 Cl1 Ba03 179.4(5) 6 3 ?
Ba03 Cl1 Ba03 88.8(3) 2 . ?
Ba03 Cl1 Ba03 90.749(12) 4 2 ?
Ba03 Cl1 Ba03 90.750(13) 5 3 ?
Ba03 Cl1 Ba03 179.4(5) 5 2 ?
Ba03 Cl1 Ba03 89.7(3) 5 6 ?
Ba03 Cl1 Ba03 90.750(13) 6 2 ?
Ba03 Cl1 Ba03 89.7(3) 4 5 ?

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
O006 P005 O007 Pb01 43.5(12) . . . 4_564 ?
O006 P005 O007 Pb02 -165.1(10) . . . 4_565 ?
O006 P005 O007 Ba03 -60.1(11) . . . 2_565 ?
O006 P005 O008 Pb01 107.4(9) . . . . ?
O006 P005 O008 Pb02 11.7(11) . . . . ?
O006 P005 O008 Ba03 -128.6(11) . . . . ?
O006 P005 O009 Ba03 -6.9(8) . . . 3_565 ?
O006 P005 O009 Ba03 145(3) . . . 4_565 ?
O007 P005 O006 Ba03 130.6(8) . . . 3_565 ?
O007 P005 O006 Ba03 -21.0(19) . . . 4_564 ?
O007 P005 O008 Pb01 -130.5(10) . . . . ?
O007 P005 O008 Pb02 133.8(11) . . . . ?
O007 P005 O008 Ba03 -6.6(17) . . . . ?
O007 P005 O009 Ba03 20(3) . . . 4_565 ?
O007 P005 O009 Ba03 -132.7(9) . . . 3_565 ?
O008 P005 O006 Ba03 -110.3(8) . . . 3_565 ?
O008 P005 O006 Ba03 98.2(15) . . . 4_564 ?
O008 P005 O007 Pb01 -71.6(14) . . . 4_564 ?
O008 P005 O007 Pb02 79.8(14) . . . 4_565 ?
O008 P005 O007 Ba03 -175.3(9) . . . 2_565 ?
O008 P005 O009 Ba03 -102(3) . . . 4_565 ?
O008 P005 O009 Ba03 105.6(10) . . . 3_565 ?
O009 P005 O006 Ba03 7.2(8) . . . 3_565 ?
O009 P005 O006 Ba03 -144(2) . . . 4_564 ?
O009 P005 O007 Pb01 166.3(14) . . . 4_564 ?
O009 P005 O007 Pb02 -42.4(15) . . . 4_565 ?
O009 P005 O007 Ba03 62.6(14) . . . 2_565 ?
O009 P005 O008 Pb01 -8.8(14) . . . . ?
O009 P005 O008 Pb02 -104.5(14) . . . . ?
O009 P005 O008 Ba03 115.2(14) . . . . ?

_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 2.128
_oxdiff_exptl_absorpt_empirical_full_min 0.560
# start Validation Reply Form
_vrf_PLAT971_189                 
;
PROBLEM: Check Calcd Resid. Dens.  0.45Ang From Ba03            3.82 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT973_189                 
;
PROBLEM: Check Calcd Positive Resid. Density on      Ba03       3.18 eA-3  
RESPONSE: Test for large positive density on metal atom
;
_vrf_PLAT972_189                 
;
PROBLEM: Check Calcd Resid. Dens.  0.38Ang From Cl1            -3.50 eA-3  
RESPONSE: Test for large negative calculated residual density
;
_vrf_PLAT987_189                 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_240kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360708'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1753(6)
_cell_length_b                   10.1753(6)
_cell_length_c                   7.5059(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     673.02(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1937
_cell_measurement_temperature    239.98(10)
_cell_measurement_theta_max      32.9360
_cell_measurement_theta_min      2.7770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.208
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3807
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.754
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      239.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -42.00   0.50    0.17    --  -14.53 178.00  60.00   90
  2  ω    -56.00  13.00   0.50    0.17    --   12.34 -78.00 -12.00  138
  3  ω    -77.00 -39.00   0.50    0.17    --  -14.53-178.00-180.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0394068000
_diffrn_orient_matrix_UB_12      0.0672058000
_diffrn_orient_matrix_UB_13      0.0513111000
_diffrn_orient_matrix_UB_21      0.0220418000
_diffrn_orient_matrix_UB_22      -0.0384886000
_diffrn_orient_matrix_UB_23      0.0613129000
_diffrn_orient_matrix_UB_31      0.0667015000
_diffrn_orient_matrix_UB_32      0.0216157000
_diffrn_orient_matrix_UB_33      -0.0505095000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.679
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.696
_reflns_number_gt                1000
_reflns_number_total             1449
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.804
_refine_diff_density_min         -2.728
_refine_diff_density_rms         0.466
_refine_ls_abs_structure_details 
;
 Flack x determined using 337 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.33(9)
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1449
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      0.939
_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)+(0.0638P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O009) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O008) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
2. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.333333 0.666667 0.75071(15) 0.0196(7) Uani 0.8 3 d S T P . .
Pb02 Pb 0.333333 0.666667 0.24997(12) 0.0181(7) Uani 0.8 3 d S T P . .
Ba03 Ba -0.00671(9) 0.25249(9) 0.5001(4) 0.0167(2) Uani 1 1 d . . . . .
Cl04 Cl 0.000000 1.000000 0.250(2) 0.0178(10) Uani 1 3 d S T P . .
P005 P 0.0370(4) 0.6266(4) 0.4986(15) 0.0173(7) Uani 1 1 d . . . . .
O006 O -0.1339(13) 0.5129(16) 0.486(3) 0.031(3) Uani 1 1 d . . . . .
O007 O 0.092(2) 0.731(2) 0.3306(19) 0.017(4) Uani 1 1 d . . . . .
O008 O 0.1266(12) 0.5394(12) 0.506(3) 0.027(3) Uani 1 1 d . U . . .
O009 O 0.079(4) 0.722(3) 0.660(3) 0.054(7) 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
Pb01 Ba03 4.2379(17) 5 ?
Pb01 Ba03 4.2379(17) 6_665 ?
Pb01 Ba03 4.2379(17) 4_565 ?
Pb01 O006 2.622(17) 4_565 ?
Pb01 O006 2.622(17) 6_665 ?
Pb01 O006 2.622(17) 5 ?
Pb01 O008 2.60(2) 2_665 ?
Pb01 O008 2.60(2) . ?
Pb01 O008 2.60(2) 3_565 ?
Pb02 Ba03 4.2395(17) 4_564 ?
Pb02 Ba03 4.2395(17) 6_664 ?
Pb02 Ba03 4.2395(17) 5_554 ?
Pb02 O008 2.657(18) . ?
Pb02 O008 2.657(18) 2_665 ?
Pb02 O008 2.657(18) 3_565 ?
Ba03 Cl04 3.210(11) 1_545 ?
Ba03 Cl04 3.210(11) 4_565 ?
Ba03 P005 3.366(4) 2_665 ?
Ba03 P005 3.668(4) 3_455 ?
Ba03 P005 3.605(4) . ?
Ba03 O006 3.105(14) 3_455 ?
Ba03 O007 2.759(18) 2_665 ?
Ba03 O007 2.659(14) 4_565 ?
Ba03 O008 2.531(10) . ?
Ba03 O009 2.70(2) 4_564 ?
Ba03 O009 2.81(3) 2_665 ?
P005 O006 1.536(12) . ?
P005 O007 1.562(16) . ?
P005 O008 1.558(11) . ?
P005 O009 1.48(2) . ?

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
Ba03 Pb01 Ba03 101.97(5) 6_665 5 ?
Ba03 Pb01 Ba03 101.97(5) 4_565 5 ?
Ba03 Pb01 Ba03 101.97(5) 4_565 6_665 ?
O006 Pb01 Ba03 111.2(4) 4_565 6_665 ?
O006 Pb01 Ba03 46.9(3) 4_565 5 ?
O006 Pb01 Ba03 55.2(3) 4_565 4_565 ?
O006 Pb01 Ba03 46.9(3) 5 6_665 ?
O006 Pb01 Ba03 55.2(3) 5 5 ?
O006 Pb01 Ba03 46.9(3) 6_665 4_565 ?
O006 Pb01 Ba03 111.2(4) 5 4_565 ?
O006 Pb01 Ba03 111.2(4) 6_665 5 ?
O006 Pb01 Ba03 55.2(3) 6_665 6_665 ?
O006 Pb01 O006 79.5(6) 6_665 5 ?
O006 Pb01 O006 79.5(6) 4_565 5 ?
O006 Pb01 O006 79.5(6) 6_665 4_565 ?
O008 Pb01 Ba03 83.8(3) 3_565 6_665 ?
O008 Pb01 Ba03 96.5(3) . 5 ?
O008 Pb01 Ba03 83.8(3) . 4_565 ?
O008 Pb01 Ba03 96.5(3) 2_665 6_665 ?
O008 Pb01 Ba03 96.5(3) 3_565 4_565 ?
O008 Pb01 Ba03 159.0(4) 3_565 5 ?
O008 Pb01 Ba03 159.0(4) 2_665 4_565 ?
O008 Pb01 Ba03 159.0(4) . 6_665 ?
O008 Pb01 Ba03 83.8(3) 2_665 5 ?
O008 Pb01 O006 126.3(4) . 6_665 ?
O008 Pb01 O006 149.3(4) . 5 ?
O008 Pb01 O006 149.3(4) 3_565 4_565 ?
O008 Pb01 O006 88.8(6) 3_565 6_665 ?
O008 Pb01 O006 88.8(6) . 4_565 ?
O008 Pb01 O006 149.3(4) 2_665 6_665 ?
O008 Pb01 O006 126.3(4) 2_665 4_565 ?
O008 Pb01 O006 88.8(6) 2_665 5 ?
O008 Pb01 O006 126.3(4) 3_565 5 ?
O008 Pb01 O008 75.5(6) . 3_565 ?
O008 Pb01 O008 75.5(6) 3_565 2_665 ?
O008 Pb01 O008 75.5(6) . 2_665 ?
Ba03 Pb02 Ba03 101.91(5) 4_564 5_554 ?
Ba03 Pb02 Ba03 101.91(5) 4_564 6_664 ?
Ba03 Pb02 Ba03 101.91(5) 6_664 5_554 ?
O008 Pb02 Ba03 158.0(4) 2_665 4_564 ?
O008 Pb02 Ba03 84.7(4) . 4_564 ?
O008 Pb02 Ba03 158.0(4) 3_565 5_554 ?
O008 Pb02 Ba03 158.0(4) . 6_664 ?
O008 Pb02 Ba03 97.1(3) . 5_554 ?
O008 Pb02 Ba03 84.7(4) 2_665 5_554 ?
O008 Pb02 Ba03 97.1(3) 3_565 4_564 ?
O008 Pb02 Ba03 97.1(3) 2_665 6_664 ?
O008 Pb02 Ba03 84.7(4) 3_565 6_664 ?
O008 Pb02 O008 73.6(7) . 2_665 ?
O008 Pb02 O008 73.6(7) . 3_565 ?
O008 Pb02 O008 73.6(7) 3_565 2_665 ?
Cl04 Ba03 Pb01 103.3(2) 1_545 4_564 ?
Cl04 Ba03 Pb01 138.26(3) 4_565 4_564 ?
Cl04 Ba03 Cl04 71.555(17) 4_565 1_545 ?
Cl04 Ba03 P005 84.54(13) 4_565 2_665 ?
Cl04 Ba03 P005 79.77(12) 4_565 3_455 ?
Cl04 Ba03 P005 143.4(4) 1_545 . ?
Cl04 Ba03 P005 84.32(12) 1_545 2_665 ?
Cl04 Ba03 P005 143.7(4) 4_565 . ?
Cl04 Ba03 P005 79.57(11) 1_545 3_455 ?
P005 Ba03 Pb01 59.23(10) . 4_564 ?
P005 Ba03 Pb01 137.00(16) 2_665 4_564 ?
P005 Ba03 Pb01 58.83(11) 3_455 4_564 ?
P005 Ba03 P005 110.21(10) . 3_455 ?
P005 Ba03 P005 160.36(8) 2_665 3_455 ?
P005 Ba03 P005 89.43(12) 2_665 . ?
O006 Ba03 Pb01 38.0(3) 3_455 4_564 ?
O006 Ba03 Cl04 98.3(3) 3_455 1_545 ?
O006 Ba03 Cl04 100.5(3) 3_455 4_565 ?
O006 Ba03 P005 24.4(2) 3_455 3_455 ?
O006 Ba03 P005 85.8(2) 3_455 . ?
O006 Ba03 P005 174.8(3) 3_455 2_665 ?
O007 Ba03 Pb01 95.1(4) 4_565 4_564 ?
O007 Ba03 Pb01 117.3(4) 2_665 4_564 ?
O007 Ba03 Cl04 137.2(5) 4_565 1_545 ?
O007 Ba03 Cl04 99.5(4) 2_665 4_565 ?
O007 Ba03 Cl04 69.1(5) 4_565 4_565 ?
O007 Ba03 Cl04 68.0(4) 2_665 1_545 ?
O007 Ba03 P005 77.6(4) 4_565 3_455 ?
O007 Ba03 P005 27.3(3) 2_665 2_665 ?
O007 Ba03 P005 90.8(4) 2_665 . ?
O007 Ba03 P005 107.7(5) 4_565 2_665 ?
O007 Ba03 P005 79.0(5) 4_565 . ?
O007 Ba03 P005 145.7(4) 2_665 3_455 ?
O007 Ba03 O006 73.4(6) 4_565 3_455 ?
O007 Ba03 O006 150.5(5) 2_665 3_455 ?
O007 Ba03 O007 134.6(5) 4_565 2_665 ?
O007 Ba03 O009 139.7(5) 4_565 4_564 ?
O007 Ba03 O009 52.8(4) 2_665 2_665 ?
O007 Ba03 O009 83.3(8) 4_565 2_665 ?
O008 Ba03 Pb01 78.6(4) . 4_564 ?
O008 Ba03 Cl04 134.5(6) . 4_565 ?
O008 Ba03 Cl04 136.0(5) . 1_545 ?
O008 Ba03 P005 131.7(2) . 3_455 ?
O008 Ba03 P005 21.5(3) . . ?
O008 Ba03 P005 67.9(2) . 2_665 ?
O008 Ba03 O006 107.4(3) . 3_455 ?
O008 Ba03 O007 72.3(5) . 2_665 ?
O008 Ba03 O007 85.2(7) . 4_565 ?
O008 Ba03 O009 72.6(7) . 2_665 ?
O008 Ba03 O009 85.4(9) . 4_564 ?
O009 Ba03 Pb01 151.3(6) 2_665 4_564 ?
O009 Ba03 Pb01 44.6(7) 4_564 4_564 ?
O009 Ba03 Cl04 67.7(6) 2_665 4_565 ?
O009 Ba03 Cl04 68.8(7) 4_564 1_545 ?
O009 Ba03 Cl04 97.0(7) 2_665 1_545 ?
O009 Ba03 Cl04 138.0(7) 4_564 4_565 ?
O009 Ba03 P005 92.5(7) 2_665 . ?
O009 Ba03 P005 104.7(7) 4_564 2_665 ?
O009 Ba03 P005 78.1(7) 4_564 . ?
O009 Ba03 P005 79.9(7) 4_564 3_455 ?
O009 Ba03 P005 25.7(5) 2_665 2_665 ?
O009 Ba03 P005 146.5(6) 2_665 3_455 ?
O009 Ba03 O006 156.5(7) 2_665 3_455 ?
O009 Ba03 O006 72.3(8) 4_564 3_455 ?
O009 Ba03 O007 78.3(9) 4_564 2_665 ?
O009 Ba03 O009 130.3(9) 4_564 2_665 ?
Ba03 Cl04 Ba03 90.728(12) 4_564 2_565 ?
Ba03 Cl04 Ba03 90.728(12) 6_564 1_565 ?
Ba03 Cl04 Ba03 89.3(4) 1_565 2_565 ?
Ba03 Cl04 Ba03 90.728(12) 5_564 1_565 ?
Ba03 Cl04 Ba03 90.728(12) 5_564 3_565 ?
Ba03 Cl04 Ba03 180.0(5) 5_564 2_565 ?
Ba03 Cl04 Ba03 180.0(5) 4_564 1_565 ?
Ba03 Cl04 Ba03 89.3(4) 4_564 5_564 ?
Ba03 Cl04 Ba03 90.728(12) 6_564 2_565 ?
Ba03 Cl04 Ba03 180.0(5) 6_564 3_565 ?
Ba03 Cl04 Ba03 90.728(12) 4_564 3_565 ?
Ba03 Cl04 Ba03 89.3(4) 3_565 2_565 ?
Ba03 Cl04 Ba03 89.3(4) 6_564 4_564 ?
Ba03 Cl04 Ba03 89.3(4) 6_564 5_564 ?
Ba03 Cl04 Ba03 89.3(4) 3_565 1_565 ?
O006 P005 O007 110.3(10) . . ?
O006 P005 O008 109.7(7) . . ?
O008 P005 O007 107.7(12) . . ?
O009 P005 O006 113.0(14) . . ?
O009 P005 O007 109.0(9) . . ?
O009 P005 O008 106.9(16) . . ?
Pb01 O006 Ba03 95.1(4) 4_564 2_565 ?
P005 O006 Pb01 139.1(11) . 4_564 ?
P005 O006 Ba03 98.8(7) . 2_565 ?
Ba03 O007 Ba03 114.9(6) 4_564 3_565 ?
P005 O007 Ba03 141.3(10) . 4_564 ?
P005 O007 Ba03 98.5(8) . 3_565 ?
Pb01 O008 Pb02 91.3(3) . . ?
Ba03 O008 Pb01 114.8(7) . . ?
Ba03 O008 Pb02 112.8(6) . . ?
P005 O008 Pb01 107.3(9) . . ?
P005 O008 Pb02 104.2(9) . . ?
P005 O008 Ba03 121.8(6) . . ?
Ba03 O009 Ba03 112.1(9) 4_565 3_565 ?
P005 O009 Ba03 98.8(14) . 3_565 ?
P005 O009 Ba03 146.6(18) . 4_565 ?

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
O006 P005 O007 Ba03 133.1(8) . . . 3_565 ?
O006 P005 O007 Ba03 -17(2) . . . 4_564 ?
O006 P005 O008 Pb01 -136.0(9) . . . . ?
O006 P005 O008 Pb02 128.1(9) . . . . ?
O006 P005 O008 Ba03 -0.8(19) . . . . ?
O006 P005 O009 Ba03 -131.4(9) . . . 3_565 ?
O006 P005 O009 Ba03 26(4) . . . 4_565 ?
O007 P005 O006 Pb01 43.6(15) . . . 4_564 ?
O007 P005 O006 Ba03 -64.8(11) . . . 2_565 ?
O007 P005 O008 Pb01 103.9(11) . . . . ?
O007 P005 O008 Pb02 8.0(12) . . . . ?
O007 P005 O008 Ba03 -120.8(12) . . . . ?
O007 P005 O009 Ba03 149(3) . . . 4_565 ?
O007 P005 O009 Ba03 -8.4(9) . . . 3_565 ?
O008 P005 O006 Pb01 -74.9(17) . . . 4_564 ?
O008 P005 O006 Ba03 176.7(12) . . . 2_565 ?
O008 P005 O007 Ba03 -107.2(10) . . . 3_565 ?
O008 P005 O007 Ba03 102.6(17) . . . 4_564 ?
O008 P005 O009 Ba03 107.8(11) . . . 3_565 ?
O008 P005 O009 Ba03 -95(3) . . . 4_565 ?
O009 P005 O006 Pb01 165.9(17) . . . 4_564 ?
O009 P005 O006 Ba03 57.5(15) . . . 2_565 ?
O009 P005 O007 Ba03 8.5(10) . . . 3_565 ?
O009 P005 O007 Ba03 -142(2) . . . 4_564 ?
O009 P005 O008 Pb01 -13.2(16) . . . . ?
O009 P005 O008 Pb02 -109.0(15) . . . . ?
O009 P005 O008 Ba03 122.1(16) . . . . ?

_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 1.953
_oxdiff_exptl_absorpt_empirical_full_min 0.556
# start Validation Reply Form
_vrf_PLAT031_240kbppo            
;
PROBLEM: Refined Extinction Parameter Within Range of ...      2.000 Sigma 
RESPONSE: ...
;
_vrf_PLAT213_240kbppo            
;
PROBLEM: Atom O007            has ADP max/min Ratio .....        4.8 prolat
RESPONSE: Test ratio adp max/min in main residue(s)
;
_vrf_PLAT971_240kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.26Ang From Ba03            3.27 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT972_240kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.63Ang From Pb01           -2.81 eA-3  
RESPONSE: Test for large negative calculated residual density
;
_vrf_PLAT987_240kbppo            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_360kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360712'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1911(6)
_cell_length_b                   10.1911(6)
_cell_length_c                   7.5216(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     676.52(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    359.99(10)
_cell_measurement_theta_max      33.2310
_cell_measurement_theta_min      2.7110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.057
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4174
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.522
_diffrn_reflns_theta_min         3.559
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      359.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00  18.00   0.50    0.30    --   12.34 -76.00 -10.00  146
  2  ω    -75.00 -40.00   0.50    0.30    --  -14.37-178.00  90.00   70
  3  ω    -79.00 -53.00   0.50    0.30    --  -14.37-178.00  60.00   52
  4  ω    -84.00 -51.00   0.50    0.30    --  -14.37-178.00-180.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0310696000
_diffrn_orient_matrix_UB_12      0.0688164000
_diffrn_orient_matrix_UB_13      -0.0482092000
_diffrn_orient_matrix_UB_21      -0.0610630000
_diffrn_orient_matrix_UB_22      -0.0338224000
_diffrn_orient_matrix_UB_23      -0.0612252000
_diffrn_orient_matrix_UB_31      -0.0419911000
_diffrn_orient_matrix_UB_32      0.0235862000
_diffrn_orient_matrix_UB_33      0.0532432000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.696
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.711
_reflns_number_gt                1022
_reflns_number_total             1447
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.042
_refine_diff_density_min         -2.579
_refine_diff_density_rms         0.473
_refine_ls_abs_structure_details 
;
 Flack x determined using 354 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.36(7)
_refine_ls_extinction_coef       0.0004(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1447
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      0.992
_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)+(0.0782P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.666667 0.333333 0.74526(15) 0.0239(7) Uani 0.8 3 d S T P . .
Pb02 Pb 0.333333 0.666667 0.74440(12) 0.0232(7) Uani 0.8 3 d S T P . .
Ba03 Ba 0.74033(8) 0.74743(10) 0.4953(5) 0.0211(3) Uani 1 1 d . . . . .
Cl04 Cl 0.000000 0.000000 0.243(2) 0.0233(12) Uani 1 3 d S T P . .
P005 P 0.4108(4) 0.3738(4) 0.4951(14) 0.0203(7) Uani 1 1 d . . . . .
O006 O 0.359(2) 0.267(2) 0.3284(17) 0.024(4) Uani 1 1 d . . . . .
O007 O 0.3541(16) 0.4890(15) 0.485(3) 0.040(3) Uani 1 1 d . . . . .
O008 O 0.5862(12) 0.4597(12) 0.504(3) 0.033(3) Uani 1 1 d . . . . .
O009 O 0.360(3) 0.280(3) 0.660(4) 0.064(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb01 Ba03 4.2431(19) 4_665 ?
Pb01 Ba03 4.2431(19) 6_655 ?
Pb01 Ba03 4.2431(19) 5 ?
Pb01 O007 2.638(19) 5 ?
Pb01 O007 2.638(19) 6_655 ?
Pb01 O007 2.638(18) 4_665 ?
Pb01 O008 2.59(2) . ?
Pb01 O008 2.59(2) 3_665 ?
Pb01 O008 2.59(2) 2_655 ?
Pb02 Ba03 4.2400(19) 2_665 ?
Pb02 Ba03 4.2400(19) . ?
Pb02 Ba03 4.2400(19) 3_565 ?
Pb02 O007 2.741(18) 3_565 ?
Pb02 O007 2.741(18) 2_665 ?
Pb02 O007 2.741(18) . ?
Pb02 O008 2.681(18) 6 ?
Pb02 O008 2.681(18) 4_665 ?
Pb02 O008 2.681(18) 5_565 ?
Ba03 Cl04 3.227(12) 1_665 ?
Ba03 Cl04 3.208(12) 4_665 ?
Ba03 P005 3.378(4) 3_665 ?
Ba03 P005 3.604(4) . ?
Ba03 P005 3.674(4) 2_665 ?
Ba03 O006 2.678(14) 4_665 ?
Ba03 O006 2.740(17) 3_665 ?
Ba03 O007 3.116(15) 2_665 ?
Ba03 O008 2.542(11) . ?
Ba03 O009 2.68(2) 4_664 ?
Ba03 O009 2.85(3) 3_665 ?
P005 O006 1.572(16) . ?
P005 O007 1.548(11) . ?
P005 O008 1.549(11) . ?
P005 O009 1.49(2) . ?

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
Ba03 Pb01 Ba03 101.85(6) 6_655 4_665 ?
Ba03 Pb01 Ba03 101.85(6) 5 4_665 ?
Ba03 Pb01 Ba03 101.85(6) 5 6_655 ?
O007 Pb01 Ba03 110.4(4) 5 6_655 ?
O007 Pb01 Ba03 47.0(3) 5 4_665 ?
O007 Pb01 Ba03 54.8(3) 5 5 ?
O007 Pb01 Ba03 47.0(3) 4_665 6_655 ?
O007 Pb01 Ba03 54.8(3) 4_665 4_665 ?
O007 Pb01 Ba03 47.0(3) 6_655 5 ?
O007 Pb01 Ba03 110.4(4) 4_665 5 ?
O007 Pb01 Ba03 110.4(4) 6_655 4_665 ?
O007 Pb01 Ba03 54.8(3) 6_655 6_655 ?
O007 Pb01 O007 78.4(6) 6_655 4_665 ?
O007 Pb01 O007 78.4(6) 5 4_665 ?
O007 Pb01 O007 78.4(6) 6_655 5 ?
O008 Pb01 Ba03 159.3(4) 2_655 6_655 ?
O008 Pb01 Ba03 159.3(4) 3_665 4_665 ?
O008 Pb01 Ba03 96.5(3) 3_665 5 ?
O008 Pb01 Ba03 96.5(3) . 6_655 ?
O008 Pb01 Ba03 83.4(3) 2_655 5 ?
O008 Pb01 Ba03 96.5(3) 2_655 4_665 ?
O008 Pb01 Ba03 159.3(4) . 5 ?
O008 Pb01 Ba03 83.4(3) 3_665 6_655 ?
O008 Pb01 Ba03 83.4(3) . 4_665 ?
O008 Pb01 O007 89.1(5) 3_665 6_655 ?
O008 Pb01 O007 126.5(4) 3_665 4_665 ?
O008 Pb01 O007 89.1(5) 2_655 5 ?
O008 Pb01 O007 126.5(4) 2_655 6_655 ?
O008 Pb01 O007 149.5(4) 3_665 5 ?
O008 Pb01 O007 149.5(4) . 6_655 ?
O008 Pb01 O007 126.5(4) . 5 ?
O008 Pb01 O007 89.1(5) . 4_665 ?
O008 Pb01 O007 149.5(4) 2_655 4_665 ?
O008 Pb01 O008 76.1(6) 3_665 2_655 ?
O008 Pb01 O008 76.1(6) 2_655 . ?
O008 Pb01 O008 76.1(6) 3_665 . ?
Ba03 Pb02 Ba03 101.95(6) 2_665 . ?
Ba03 Pb02 Ba03 101.95(6) 2_665 3_565 ?
Ba03 Pb02 Ba03 101.95(6) 3_565 . ?
O007 Pb02 Ba03 108.2(4) . 2_665 ?
O007 Pb02 Ba03 47.2(3) 3_565 2_665 ?
O007 Pb02 Ba03 47.2(3) 2_665 . ?
O007 Pb02 Ba03 54.7(3) 3_565 3_565 ?
O007 Pb02 Ba03 108.2(4) 3_565 . ?
O007 Pb02 Ba03 54.7(3) . . ?
O007 Pb02 Ba03 54.7(3) 2_665 2_665 ?
O007 Pb02 Ba03 47.2(3) . 3_565 ?
O007 Pb02 Ba03 108.2(4) 2_665 3_565 ?
O007 Pb02 O007 74.9(6) 2_665 . ?
O007 Pb02 O007 74.9(6) 3_565 . ?
O007 Pb02 O007 74.9(6) 3_565 2_665 ?
O008 Pb02 Ba03 97.5(3) 6 2_665 ?
O008 Pb02 Ba03 84.8(4) 6 3_565 ?
O008 Pb02 Ba03 97.5(3) 4_665 3_565 ?
O008 Pb02 Ba03 84.8(4) 5_565 2_665 ?
O008 Pb02 Ba03 97.5(3) 5_565 . ?
O008 Pb02 Ba03 157.5(4) 4_665 2_665 ?
O008 Pb02 Ba03 157.5(4) 6 . ?
O008 Pb02 Ba03 84.8(4) 4_665 . ?
O008 Pb02 Ba03 157.5(4) 5_565 3_565 ?
O008 Pb02 O007 93.3(5) 5_565 2_665 ?
O008 Pb02 O007 128.6(5) 6 . ?
O008 Pb02 O007 93.3(5) 4_665 . ?
O008 Pb02 O007 128.6(5) 4_665 2_665 ?
O008 Pb02 O007 93.3(5) 6 3_565 ?
O008 Pb02 O007 150.6(3) 5_565 . ?
O008 Pb02 O007 128.6(5) 5_565 3_565 ?
O008 Pb02 O007 150.6(3) 6 2_665 ?
O008 Pb02 O007 150.6(3) 4_665 3_565 ?
O008 Pb02 O008 73.0(7) 5_565 4_665 ?
O008 Pb02 O008 73.0(7) 6 4_665 ?
O008 Pb02 O008 73.0(7) 6 5_565 ?
Cl04 Ba03 Pb02 138.33(3) 1_665 . ?
Cl04 Ba03 Pb02 103.5(2) 4_665 . ?
Cl04 Ba03 Cl04 71.523(17) 4_665 1_665 ?
Cl04 Ba03 P005 84.36(12) 4_665 3_665 ?
Cl04 Ba03 P005 79.74(12) 1_665 2_665 ?
Cl04 Ba03 P005 143.3(4) 1_665 . ?
Cl04 Ba03 P005 84.37(13) 1_665 3_665 ?
Cl04 Ba03 P005 143.8(4) 4_665 . ?
Cl04 Ba03 P005 79.70(11) 4_665 2_665 ?
P005 Ba03 Pb02 58.95(11) 2_665 . ?
P005 Ba03 Pb02 59.39(10) . . ?
P005 Ba03 Pb02 137.14(15) 3_665 . ?
P005 Ba03 P005 160.34(8) 3_665 2_665 ?
P005 Ba03 P005 89.37(12) 3_665 . ?
P005 Ba03 P005 110.29(11) . 2_665 ?
O006 Ba03 Pb02 43.1(4) 4_665 . ?
O006 Ba03 Pb02 150.2(4) 3_665 . ?
O006 Ba03 Cl04 67.8(4) 3_665 1_665 ?
O006 Ba03 Cl04 136.8(5) 4_665 1_665 ?
O006 Ba03 Cl04 99.0(4) 3_665 4_665 ?
O006 Ba03 Cl04 68.7(5) 4_665 4_665 ?
O006 Ba03 P005 107.5(5) 4_665 3_665 ?
O006 Ba03 P005 145.8(4) 3_665 2_665 ?
O006 Ba03 P005 77.3(4) 4_665 2_665 ?
O006 Ba03 P005 27.3(3) 3_665 3_665 ?
O006 Ba03 P005 79.5(4) 4_665 . ?
O006 Ba03 P005 91.0(4) 3_665 . ?
O006 Ba03 O006 134.5(6) 4_665 3_665 ?
O006 Ba03 O007 151.1(6) 3_665 2_665 ?
O006 Ba03 O007 73.0(6) 4_665 2_665 ?
O006 Ba03 O009 82.6(7) 4_665 3_665 ?
O006 Ba03 O009 53.0(4) 3_665 3_665 ?
O006 Ba03 O009 139.6(5) 4_665 4_664 ?
O007 Ba03 Pb02 40.2(3) 2_665 . ?
O007 Ba03 Cl04 98.7(3) 2_665 1_665 ?
O007 Ba03 Cl04 100.5(3) 2_665 4_665 ?
O007 Ba03 P005 174.9(3) 2_665 3_665 ?
O007 Ba03 P005 24.6(2) 2_665 2_665 ?
O007 Ba03 P005 85.7(2) 2_665 . ?
O008 Ba03 Pb02 77.6(3) . . ?
O008 Ba03 Cl04 136.2(5) . 1_665 ?
O008 Ba03 Cl04 134.2(6) . 4_665 ?
O008 Ba03 P005 131.7(2) . 2_665 ?
O008 Ba03 P005 67.9(2) . 3_665 ?
O008 Ba03 P005 21.5(3) . . ?
O008 Ba03 O006 72.7(5) . 3_665 ?
O008 Ba03 O006 85.2(6) . 4_665 ?
O008 Ba03 O007 107.1(3) . 2_665 ?
O008 Ba03 O009 85.3(8) . 4_664 ?
O008 Ba03 O009 72.1(7) . 3_665 ?
O009 Ba03 Pb02 119.4(5) 3_665 . ?
O009 Ba03 Pb02 96.5(6) 4_664 . ?
O009 Ba03 Cl04 138.5(7) 4_664 4_665 ?
O009 Ba03 Cl04 67.9(5) 3_665 4_665 ?
O009 Ba03 Cl04 69.4(8) 4_664 1_665 ?
O009 Ba03 Cl04 97.6(6) 3_665 1_665 ?
O009 Ba03 P005 80.1(6) 4_664 2_665 ?
O009 Ba03 P005 146.4(5) 3_665 2_665 ?
O009 Ba03 P005 105.0(6) 4_664 3_665 ?
O009 Ba03 P005 25.9(5) 3_665 3_665 ?
O009 Ba03 P005 77.5(7) 4_664 . ?
O009 Ba03 P005 92.0(6) 3_665 . ?
O009 Ba03 O006 78.8(7) 4_664 3_665 ?
O009 Ba03 O007 72.5(7) 4_664 2_665 ?
O009 Ba03 O007 155.6(6) 3_665 2_665 ?
O009 Ba03 O009 130.7(7) 4_664 3_665 ?
Ba03 Cl04 Ba03 89.6(4) 6_544 4_664 ?
Ba03 Cl04 Ba03 89.0(4) 3_565 2_655 ?
Ba03 Cl04 Ba03 179.5(6) 5_454 2_655 ?
Ba03 Cl04 Ba03 90.704(13) 5_454 1_445 ?
Ba03 Cl04 Ba03 90.704(13) 6_544 2_655 ?
Ba03 Cl04 Ba03 179.5(6) 6_544 3_565 ?
Ba03 Cl04 Ba03 90.704(13) 4_664 2_655 ?
Ba03 Cl04 Ba03 89.0(4) 3_565 1_445 ?
Ba03 Cl04 Ba03 89.6(4) 6_544 5_454 ?
Ba03 Cl04 Ba03 90.704(13) 6_544 1_445 ?
Ba03 Cl04 Ba03 179.5(6) 4_664 1_445 ?
Ba03 Cl04 Ba03 89.6(4) 5_454 4_664 ?
Ba03 Cl04 Ba03 89.0(4) 2_655 1_445 ?
Ba03 Cl04 Ba03 90.704(13) 5_454 3_565 ?
Ba03 Cl04 Ba03 90.704(13) 4_664 3_565 ?
O007 P005 O006 111.4(10) . . ?
O007 P005 O008 109.7(7) . . ?
O008 P005 O006 108.6(11) . . ?
O009 P005 O006 109.3(11) . . ?
O009 P005 O007 112.4(12) . . ?
O009 P005 O008 105.3(15) . . ?
Ba03 O006 Ba03 115.3(6) 4_664 2_655 ?
P005 O006 Ba03 99.6(6) . 2_655 ?
P005 O006 Ba03 140.4(10) . 4_664 ?
Pb01 O007 Pb02 88.5(3) 4_664 . ?
Pb01 O007 Ba03 94.7(4) 4_664 3_565 ?
Pb02 O007 Ba03 92.5(5) . 3_565 ?
P005 O007 Pb01 138.0(12) . 4_664 ?
P005 O007 Pb02 130.4(11) . . ?
P005 O007 Ba03 98.3(7) . 3_565 ?
Pb01 O008 Pb02 91.3(3) . 4_664 ?
Ba03 O008 Pb01 115.1(7) . . ?
Ba03 O008 Pb02 112.0(6) . 4_664 ?
P005 O008 Pb01 108.1(8) . . ?
P005 O008 Pb02 104.0(9) . 4_664 ?
P005 O008 Ba03 121.6(6) . . ?
Ba03 O009 Ba03 111.7(8) 4_665 2_655 ?
P005 O009 Ba03 97.4(15) . 2_655 ?
P005 O009 Ba03 147.5(16) . 4_665 ?

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
O006 P005 O007 Pb01 -43.4(15) . . . 4_664 ?
O006 P005 O007 Pb02 163.7(10) . . . . ?
O006 P005 O007 Ba03 63.1(10) . . . 3_565 ?
O006 P005 O008 Pb01 -102.6(11) . . . . ?
O006 P005 O008 Pb02 -6.5(10) . . . 4_664 ?
O006 P005 O008 Ba03 120.9(12) . . . . ?
O006 P005 O009 Ba03 -146(3) . . . 4_665 ?
O006 P005 O009 Ba03 7.9(9) . . . 2_655 ?
O007 P005 O006 Ba03 19.3(19) . . . 4_664 ?
O007 P005 O006 Ba03 -133.0(9) . . . 2_655 ?
O007 P005 O008 Pb01 135.6(9) . . . . ?
O007 P005 O008 Pb02 -128.4(9) . . . 4_664 ?
O007 P005 O008 Ba03 -0.9(18) . . . . ?
O007 P005 O009 Ba03 132.0(8) . . . 2_655 ?
O007 P005 O009 Ba03 -22(4) . . . 4_665 ?
O008 P005 O006 Ba03 106.2(9) . . . 2_655 ?
O008 P005 O006 Ba03 -101.5(15) . . . 4_664 ?
O008 P005 O007 Pb01 76.8(16) . . . 4_664 ?
O008 P005 O007 Pb02 -76.1(15) . . . . ?
O008 P005 O007 Ba03 -176.7(11) . . . 3_565 ?
O008 P005 O009 Ba03 -108.6(10) . . . 2_655 ?
O008 P005 O009 Ba03 98(3) . . . 4_665 ?
O009 P005 O006 Ba03 144(2) . . . 4_664 ?
O009 P005 O006 Ba03 -8.2(9) . . . 2_655 ?
O009 P005 O007 Pb01 -166.4(17) . . . 4_664 ?
O009 P005 O007 Pb02 40.6(17) . . . . ?
O009 P005 O007 Ba03 -59.9(15) . . . 3_565 ?
O009 P005 O008 Pb01 14.4(15) . . . . ?
O009 P005 O008 Pb02 110.5(14) . . . 4_664 ?
O009 P005 O008 Ba03 -122.1(16) . . . . ?

_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 1.741
_oxdiff_exptl_absorpt_empirical_full_min 0.671
# start Validation Reply Form
_vrf_PLAT031_360kbppo            
;
PROBLEM: Refined Extinction Parameter Within Range of ...      0.800 Sigma 
RESPONSE: Check need for Extinction Correction Parameter
;
_vrf_PLAT213_360kbppo            
;
PROBLEM: Atom O008            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Test ratio adp max/min in main residue(s)
;
_vrf_PLAT971_360kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.63Ang From Ba03            3.33 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT987_360kbppo            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_200kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360714'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1689(6)
_cell_length_b                   10.1689(6)
_cell_length_c                   7.5031(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     671.92(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1923
_cell_measurement_temperature    199.98(10)
_cell_measurement_theta_max      32.9950
_cell_measurement_theta_min      3.5080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3711
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.532
_diffrn_reflns_theta_min         3.567
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  18.00   0.50    0.18    --   12.34 -79.00 -12.00  150
  2  ω    -86.00 -48.00   0.50    0.18    --  -14.53-178.00  60.00   76
  3  ω    -77.00 -40.00   0.50    0.18    --  -14.53-178.00-180.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0396150000
_diffrn_orient_matrix_UB_12      -0.0669272000
_diffrn_orient_matrix_UB_13      0.0518682000
_diffrn_orient_matrix_UB_21      -0.0208835000
_diffrn_orient_matrix_UB_22      0.0393729000
_diffrn_orient_matrix_UB_23      0.0615537000
_diffrn_orient_matrix_UB_31      -0.0669691000
_diffrn_orient_matrix_UB_32      -0.0210865000
_diffrn_orient_matrix_UB_33      -0.0497131000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.701
_reflns_number_gt                1003
_reflns_number_total             1434
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.356
_refine_diff_density_min         -3.721
_refine_diff_density_rms         0.499
_refine_ls_abs_structure_details 
;
 Flack x determined using 341 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(8)
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      0.960
_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)+(0.0671P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O007) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
2. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.333333 0.666667 0.69723(16) 0.0176(7) Uani 0.8 3 d S T P . .
Pb02 Pb 0.666667 0.333333 0.69661(12) 0.0162(7) Uani 0.8 3 d S T P . .
Ba03 Ba 0.74746(10) 0.74089(9) 0.4465(5) 0.0150(2) Uani 1 1 d . . . . .
Cl04 Cl 1.000000 1.000000 0.697(2) 0.0147(10) Uani 1 3 d S T P . .
P005 P 0.3735(4) 0.4107(4) 0.4461(15) 0.0160(8) Uani 1 1 d . . . . .
O006 O 0.4866(16) 0.3527(16) 0.435(3) 0.030(3) Uani 1 1 d . . . . .
O007 O 0.2697(18) 0.3624(19) 0.2780(19) 0.012(3) Uani 1 1 d . U . . .
O008 O 0.4607(13) 0.5881(12) 0.452(4) 0.026(3) Uani 1 1 d . . . . .
O009 O 0.275(3) 0.355(4) 0.605(3) 0.052(7) Uiso 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
Pb01 Ba03 4.2360(18) 4_665 ?
Pb01 Ba03 4.2360(19) 5_565 ?
Pb01 Ba03 4.2360(18) 6 ?
Pb01 O006 2.635(19) 6 ?
Pb01 O006 2.635(19) 5_565 ?
Pb01 O006 2.635(19) 4_665 ?
Pb01 O008 2.60(2) . ?
Pb01 O008 2.60(2) 2_665 ?
Pb01 O008 2.60(2) 3_565 ?
Pb02 Ba03 4.2389(18) 3_665 ?
Pb02 Ba03 4.2389(18) . ?
Pb02 Ba03 4.2389(18) 2_655 ?
Pb02 O006 2.76(2) 2_655 ?
Pb02 O006 2.76(2) 3_665 ?
Pb02 O006 2.76(2) . ?
Pb02 O008 2.65(2) 5 ?
Pb02 O008 2.65(2) 4_665 ?
Pb02 O008 2.65(2) 6_655 ?
Ba03 Cl04 3.211(11) . ?
Ba03 Cl04 3.205(11) 4_774 ?
Ba03 P005 3.362(4) 2_665 ?
Ba03 P005 3.601(4) . ?
Ba03 P005 3.669(4) 3_665 ?
Ba03 O006 3.100(15) 3_665 ?
Ba03 O007 2.672(14) 4_665 ?
Ba03 O007 2.757(17) 2_665 ?
Ba03 O008 2.528(12) . ?
Ba03 O009 2.71(3) 4_664 ?
Ba03 O009 2.77(3) 2_665 ?
P005 O006 1.535(12) . ?
P005 O007 1.558(16) . ?
P005 O008 1.563(11) . ?
P005 O009 1.48(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
Ba03 Pb01 Ba03 101.98(6) 5_565 4_665 ?
Ba03 Pb01 Ba03 101.98(6) 6 5_565 ?
Ba03 Pb01 Ba03 101.98(6) 6 4_665 ?
O006 Pb01 Ba03 55.2(3) 5_565 5_565 ?
O006 Pb01 Ba03 110.9(5) 5_565 4_665 ?
O006 Pb01 Ba03 55.2(3) 6 6 ?
O006 Pb01 Ba03 46.8(3) 6 4_665 ?
O006 Pb01 Ba03 110.9(5) 4_665 6 ?
O006 Pb01 Ba03 46.8(3) 5_565 6 ?
O006 Pb01 Ba03 110.9(5) 6 5_565 ?
O006 Pb01 Ba03 46.8(3) 4_665 5_565 ?
O006 Pb01 Ba03 55.2(3) 4_665 4_665 ?
O006 Pb01 O006 79.1(7) 5_565 4_665 ?
O006 Pb01 O006 79.1(7) 5_565 6 ?
O006 Pb01 O006 79.1(7) 6 4_665 ?
O008 Pb01 Ba03 158.9(4) 3_565 5_565 ?
O008 Pb01 Ba03 84.0(4) . 4_665 ?
O008 Pb01 Ba03 96.4(3) 2_665 6 ?
O008 Pb01 Ba03 96.4(3) . 5_565 ?
O008 Pb01 Ba03 84.0(4) 3_565 6 ?
O008 Pb01 Ba03 96.4(3) 3_565 4_665 ?
O008 Pb01 Ba03 158.9(4) . 6 ?
O008 Pb01 Ba03 84.0(4) 2_665 5_565 ?
O008 Pb01 Ba03 158.9(4) 2_665 4_665 ?
O008 Pb01 O006 149.4(4) 2_665 6 ?
O008 Pb01 O006 89.2(7) 3_565 6 ?
O008 Pb01 O006 149.4(4) 3_565 4_665 ?
O008 Pb01 O006 89.2(6) . 4_665 ?
O008 Pb01 O006 126.6(4) . 6 ?
O008 Pb01 O006 126.6(4) 2_665 4_665 ?
O008 Pb01 O006 126.6(4) 3_565 5_565 ?
O008 Pb01 O006 89.2(6) 2_665 5_565 ?
O008 Pb01 O006 149.4(4) . 5_565 ?
O008 Pb01 O008 75.2(7) 2_665 3_565 ?
O008 Pb01 O008 75.2(7) 3_565 . ?
O008 Pb01 O008 75.2(7) 2_665 . ?
Ba03 Pb02 Ba03 101.89(6) 2_655 . ?
Ba03 Pb02 Ba03 101.89(6) 3_665 2_655 ?
Ba03 Pb02 Ba03 101.89(6) 3_665 . ?
O006 Pb02 Ba03 55.0(3) . . ?
O006 Pb02 Ba03 108.2(4) 2_655 . ?
O006 Pb02 Ba03 108.2(4) . 3_665 ?
O006 Pb02 Ba03 108.2(4) 3_665 2_655 ?
O006 Pb02 Ba03 46.9(3) 3_665 . ?
O006 Pb02 Ba03 46.9(3) . 2_655 ?
O006 Pb02 Ba03 55.0(3) 3_665 3_665 ?
O006 Pb02 Ba03 55.0(3) 2_655 2_655 ?
O006 Pb02 Ba03 46.9(3) 2_655 3_665 ?
O006 Pb02 O006 75.0(6) 2_655 . ?
O006 Pb02 O006 75.0(6) 2_655 3_665 ?
O006 Pb02 O006 75.0(6) 3_665 . ?
O008 Pb02 Ba03 158.0(5) 6_655 2_655 ?
O008 Pb02 Ba03 158.0(5) 5 . ?
O008 Pb02 Ba03 84.8(4) 4_665 . ?
O008 Pb02 Ba03 97.0(3) 4_665 2_655 ?
O008 Pb02 Ba03 97.0(3) 6_655 . ?
O008 Pb02 Ba03 84.8(4) 6_655 3_665 ?
O008 Pb02 Ba03 84.8(4) 5 2_655 ?
O008 Pb02 Ba03 158.0(5) 4_665 3_665 ?
O008 Pb02 Ba03 97.0(3) 5 3_665 ?
O008 Pb02 O006 150.5(4) 4_665 2_655 ?
O008 Pb02 O006 92.9(6) 4_665 . ?
O008 Pb02 O006 128.5(5) 5 . ?
O008 Pb02 O006 150.5(4) 5 3_665 ?
O008 Pb02 O006 128.5(5) 6_655 2_655 ?
O008 Pb02 O006 92.9(6) 5 2_655 ?
O008 Pb02 O006 150.5(4) 6_655 . ?
O008 Pb02 O006 92.9(6) 6_655 3_665 ?
O008 Pb02 O006 128.5(5) 4_665 3_665 ?
O008 Pb02 O008 73.5(8) 6_655 4_665 ?
O008 Pb02 O008 73.5(8) 5 4_665 ?
O008 Pb02 O008 73.5(8) 5 6_655 ?
Cl04 Ba03 Pb01 138.23(3) . 4_664 ?
Cl04 Ba03 Pb01 103.3(2) 4_774 4_664 ?
Cl04 Ba03 Cl04 71.573(17) 4_774 . ?
Cl04 Ba03 P005 79.62(11) 4_774 3_665 ?
Cl04 Ba03 P005 79.68(12) . 3_665 ?
Cl04 Ba03 P005 143.6(4) 4_774 . ?
Cl04 Ba03 P005 84.45(11) 4_774 2_665 ?
Cl04 Ba03 P005 84.52(13) . 2_665 ?
Cl04 Ba03 P005 143.5(4) . . ?
P005 Ba03 Pb01 137.08(16) 2_665 4_664 ?
P005 Ba03 Pb01 58.88(11) 3_665 4_664 ?
P005 Ba03 Pb01 59.31(10) . 4_664 ?
P005 Ba03 P005 160.40(8) 2_665 3_665 ?
P005 Ba03 P005 89.38(12) 2_665 . ?
P005 Ba03 P005 110.22(11) . 3_665 ?
O006 Ba03 Pb01 38.3(3) 3_665 4_664 ?
O006 Ba03 Cl04 100.3(3) 3_665 . ?
O006 Ba03 Cl04 98.4(4) 3_665 4_774 ?
O006 Ba03 P005 175.0(3) 3_665 2_665 ?
O006 Ba03 P005 85.9(2) 3_665 . ?
O006 Ba03 P005 24.4(2) 3_665 3_665 ?
O007 Ba03 Pb01 94.8(4) 4_665 4_664 ?
O007 Ba03 Pb01 117.3(3) 2_665 4_664 ?
O007 Ba03 Cl04 69.2(5) 4_665 . ?
O007 Ba03 Cl04 99.7(4) 2_665 . ?
O007 Ba03 Cl04 68.4(3) 2_665 4_774 ?
O007 Ba03 Cl04 137.3(4) 4_665 4_774 ?
O007 Ba03 P005 27.3(3) 2_665 2_665 ?
O007 Ba03 P005 107.8(4) 4_665 2_665 ?
O007 Ba03 P005 78.6(4) 4_665 . ?
O007 Ba03 P005 77.3(4) 4_665 3_665 ?
O007 Ba03 P005 146.1(4) 2_665 3_665 ?
O007 Ba03 P005 90.5(4) 2_665 . ?
O007 Ba03 O006 150.9(6) 2_665 3_665 ?
O007 Ba03 O006 72.8(6) 4_665 3_665 ?
O007 Ba03 O007 134.5(5) 4_665 2_665 ?
O007 Ba03 O009 139.6(5) 4_665 4_664 ?
O007 Ba03 O009 52.7(4) 2_665 2_665 ?
O007 Ba03 O009 83.5(8) 4_665 2_665 ?
O008 Ba03 Pb01 78.8(4) . 4_664 ?
O008 Ba03 Cl04 134.4(6) . . ?
O008 Ba03 Cl04 135.9(6) . 4_774 ?
O008 Ba03 P005 67.7(3) . 2_665 ?
O008 Ba03 P005 21.7(3) . . ?
O008 Ba03 P005 131.9(3) . 3_665 ?
O008 Ba03 O006 107.6(3) . 3_665 ?
O008 Ba03 O007 85.2(7) . 4_665 ?
O008 Ba03 O007 71.8(5) . 2_665 ?
O008 Ba03 O009 72.6(7) . 2_665 ?
O008 Ba03 O009 86.0(9) . 4_664 ?
O009 Ba03 Pb01 44.8(7) 4_664 4_664 ?
O009 Ba03 Pb01 151.4(6) 2_665 4_664 ?
O009 Ba03 Cl04 137.5(7) 4_664 . ?
O009 Ba03 Cl04 96.9(6) 2_665 4_774 ?
O009 Ba03 Cl04 68.4(7) 4_664 4_774 ?
O009 Ba03 Cl04 67.6(6) 2_665 . ?
O009 Ba03 P005 105.0(7) 4_664 2_665 ?
O009 Ba03 P005 79.7(7) 4_664 3_665 ?
O009 Ba03 P005 78.7(7) 4_664 . ?
O009 Ba03 P005 25.6(5) 2_665 2_665 ?
O009 Ba03 P005 146.3(6) 2_665 3_665 ?
O009 Ba03 P005 92.5(7) 2_665 . ?
O009 Ba03 O006 156.1(7) 2_665 3_665 ?
O009 Ba03 O006 72.5(8) 4_664 3_665 ?
O009 Ba03 O007 78.5(8) 4_664 2_665 ?
O009 Ba03 O009 130.5(10) 4_664 2_665 ?
Ba03 Cl04 Ba03 89.4(4) 4_775 6_655 ?
Ba03 Cl04 Ba03 89.4(4) 4_775 5_565 ?
Ba03 Cl04 Ba03 90.741(12) 4_775 2_765 ?
Ba03 Cl04 Ba03 179.9(6) 5_565 2_765 ?
Ba03 Cl04 Ba03 90.741(12) 5_565 3_675 ?
Ba03 Cl04 Ba03 179.9(6) 4_775 . ?
Ba03 Cl04 Ba03 89.4(4) 6_655 5_565 ?
Ba03 Cl04 Ba03 89.2(4) 3_675 2_765 ?
Ba03 Cl04 Ba03 90.741(12) 6_655 2_765 ?
Ba03 Cl04 Ba03 90.741(12) 5_565 . ?
Ba03 Cl04 Ba03 89.2(4) . 2_765 ?
Ba03 Cl04 Ba03 90.741(12) 4_775 3_675 ?
Ba03 Cl04 Ba03 90.741(12) 6_655 . ?
Ba03 Cl04 Ba03 179.9(6) 6_655 3_675 ?
Ba03 Cl04 Ba03 89.2(4) . 3_675 ?
O006 P005 O007 110.8(11) . . ?
O006 P005 O008 110.1(7) . . ?
O007 P005 O008 106.8(12) . . ?
O009 P005 O006 113.1(15) . . ?
O009 P005 O007 108.0(9) . . ?
O009 P005 O008 107.8(16) . . ?
Pb01 O006 Pb02 88.0(4) 4_664 . ?
Pb01 O006 Ba03 94.9(4) 4_664 2_655 ?
Pb02 O006 Ba03 92.6(5) . 2_655 ?
P005 O006 Pb01 138.4(13) . 4_664 ?
P005 O006 Pb02 129.9(12) . . ?
P005 O006 Ba03 99.1(7) . 2_655 ?
Ba03 O007 Ba03 114.5(5) 4_664 3_565 ?
P005 O007 Ba03 98.5(8) . 3_565 ?
P005 O007 Ba03 141.1(10) . 4_664 ?
Pb01 O008 Pb02 91.5(4) . 4_664 ?
Ba03 O008 Pb01 114.9(8) . . ?
Ba03 O008 Pb02 113.0(8) . 4_664 ?
P005 O008 Pb01 106.9(11) . . ?
P005 O008 Pb02 104.4(10) . 4_664 ?
P005 O008 Ba03 121.6(7) . . ?
Ba03 O009 Ba03 112.7(10) 4_665 3_565 ?
P005 O009 Ba03 100.0(13) . 3_565 ?
P005 O009 Ba03 145.0(18) . 4_665 ?

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
O006 P005 O007 Ba03 -16.3(19) . . . 4_664 ?
O006 P005 O007 Ba03 132.4(9) . . . 3_565 ?
O006 P005 O008 Pb01 -135.5(10) . . . . ?
O006 P005 O008 Pb02 128.4(10) . . . 4_664 ?
O006 P005 O008 Ba03 -1(2) . . . . ?
O006 P005 O009 Ba03 -131.0(9) . . . 3_565 ?
O006 P005 O009 Ba03 28(3) . . . 4_665 ?
O007 P005 O006 Pb01 43.4(15) . . . 4_664 ?
O007 P005 O006 Pb02 -165.8(10) . . . . ?
O007 P005 O006 Ba03 -64.7(11) . . . 2_655 ?
O007 P005 O008 Pb01 104.2(12) . . . . ?
O007 P005 O008 Pb02 8.1(12) . . . 4_664 ?
O007 P005 O008 Ba03 -121.1(13) . . . . ?
O007 P005 O009 Ba03 -8.0(10) . . . 3_565 ?
O007 P005 O009 Ba03 151(3) . . . 4_665 ?
O008 P005 O006 Pb01 -74.5(18) . . . 4_664 ?
O008 P005 O006 Pb02 76.3(16) . . . . ?
O008 P005 O006 Ba03 177.4(13) . . . 2_655 ?
O008 P005 O007 Ba03 103.6(15) . . . 4_664 ?
O008 P005 O007 Ba03 -107.7(10) . . . 3_565 ?
O008 P005 O009 Ba03 107.1(11) . . . 3_565 ?
O008 P005 O009 Ba03 -94(3) . . . 4_665 ?
O009 P005 O006 Pb01 164.8(17) . . . 4_664 ?
O009 P005 O006 Pb02 -44.3(17) . . . . ?
O009 P005 O006 Ba03 56.8(15) . . . 2_655 ?
O009 P005 O007 Ba03 8.0(10) . . . 3_565 ?
O009 P005 O007 Ba03 -141(2) . . . 4_664 ?
O009 P005 O008 Pb01 -11.7(16) . . . . ?
O009 P005 O008 Pb02 -107.8(16) . . . 4_664 ?
O009 P005 O008 Ba03 123.1(17) . . . . ?

_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 2.176
_oxdiff_exptl_absorpt_empirical_full_min 0.592
# start Validation Reply Form
_vrf_PLAT971_200kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.46Ang From Ba03            3.96 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT031_200kbppo            
;
PROBLEM: Refined Extinction Parameter Within Range of ...      1.750 Sigma 
RESPONSE: Check _diffrn_reflns_number >= reflns_number_total
;
_vrf_PLAT972_200kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.40Ang From Pb02           -3.47 eA-3  
RESPONSE: Test for large negative calculated residual density
;
_vrf_PLAT987_200kbppo            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_280kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360718'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1803(6)
_cell_length_b                   10.1803(6)
_cell_length_c                   7.5175(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     674.72(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2095
_cell_measurement_temperature    279.97(10)
_cell_measurement_theta_max      33.2880
_cell_measurement_theta_min      2.3440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0776
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4219
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.490
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      279.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  58.00   0.50    0.17    --  -14.53  57.00 -11.00  124
  2  ω    -37.00   1.00   0.50    0.17    --  -14.53 103.00-157.00   76
  3  ω    -71.00 -45.00   0.50    0.17    --  -14.53-178.00-120.00   52
  4  ω    -87.00 -42.00   0.50    0.17    --  -14.53-178.00  60.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0291274000
_diffrn_orient_matrix_UB_12      0.0386846000
_diffrn_orient_matrix_UB_13      0.0505052000
_diffrn_orient_matrix_UB_21      0.0604970000
_diffrn_orient_matrix_UB_22      0.0235731000
_diffrn_orient_matrix_UB_23      0.0613767000
_diffrn_orient_matrix_UB_31      0.0443558000
_diffrn_orient_matrix_UB_32      0.0665245000
_diffrn_orient_matrix_UB_33      -0.0509402000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.628
_reflns_Friedel_fraction_full    0.862
_reflns_Friedel_fraction_max     0.647
_reflns_number_gt                1002
_reflns_number_total             1395
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.879
_refine_diff_density_min         -2.954
_refine_diff_density_rms         0.555
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.28(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.012
_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)+(0.0862P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1543
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O06) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O1) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
2. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.666667 0.333333 0.62592(17) 0.0204(7) Uani 0.8 3 d S T P . .
Pb02 Pb 0.333333 0.666667 0.62487(18) 0.0191(7) Uani 0.8 3 d S T P . .
Ba03 Ba 0.25253(11) 0.25931(9) 0.3756(5) 0.0176(3) Uani 1 1 d . . . . .
Cl04 Cl 0.000000 0.000000 0.624(3) 0.0190(12) Uani 1 3 d S T P . .
P005 P 0.6261(5) 0.5891(4) 0.3742(16) 0.0164(8) Uani 1 1 d . . . . .
O06 O 0.732(2) 0.638(2) 0.543(3) 0.020(4) Uani 1 1 d . U . . .
O007 O 0.5129(17) 0.6472(17) 0.385(4) 0.037(4) Uani 1 1 d . . . . .
O008 O 0.5401(13) 0.4127(13) 0.362(3) 0.022(3) Uani 1 1 d . . . . .
O1 O 0.726(3) 0.650(4) 0.213(4) 0.053(8) 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
Pb01 Ba03 4.2411(19) 4_665 ?
Pb01 Ba03 4.2411(19) 5 ?
Pb01 Ba03 4.2411(19) 6_655 ?
Pb01 O007 2.74(2) 6_655 ?
Pb01 O007 2.74(2) 5 ?
Pb01 O007 2.74(2) 4_665 ?
Pb01 O008 2.70(2) . ?
Pb01 O008 2.70(2) 2_655 ?
Pb01 O008 2.70(2) 3_665 ?
Pb02 Ba03 4.2394(19) 3_565 ?
Pb02 Ba03 4.2395(19) . ?
Pb02 Ba03 4.239(2) 2_665 ?
Pb02 O007 2.65(2) 2_665 ?
Pb02 O007 2.65(2) 3_565 ?
Pb02 O007 2.65(2) . ?
Pb02 O008 2.56(2) 5_565 ?
Pb02 O008 2.56(2) 4_665 ?
Pb02 O008 2.56(2) 6 ?
Ba03 Cl04 3.220(13) 4_554 ?
Ba03 Cl04 3.206(12) . ?
Ba03 P005 3.372(4) 2_655 ?
Ba03 P005 3.601(4) . ?
Ba03 P005 3.672(4) 3_565 ?
Ba03 O06 2.75(2) 2_655 ?
Ba03 O06 2.68(2) 4_664 ?
Ba03 O007 3.102(16) 3_565 ?
Ba03 O008 2.539(12) . ?
Ba03 O1 2.67(3) 4_665 ?
Ba03 O1 2.80(3) 2_655 ?
P005 O06 1.57(2) . ?
P005 O007 1.538(13) . ?
P005 O008 1.558(12) . ?
P005 O1 1.50(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
Ba03 Pb01 Ba03 101.89(6) 5 4_665 ?
Ba03 Pb01 Ba03 101.89(6) 6_655 5 ?
Ba03 Pb01 Ba03 101.89(6) 6_655 4_665 ?
O007 Pb01 Ba03 55.0(3) 5 5 ?
O007 Pb01 Ba03 108.4(5) 5 4_665 ?
O007 Pb01 Ba03 55.0(3) 6_655 6_655 ?
O007 Pb01 Ba03 46.9(3) 6_655 4_665 ?
O007 Pb01 Ba03 108.4(5) 4_665 6_655 ?
O007 Pb01 Ba03 46.9(3) 5 6_655 ?
O007 Pb01 Ba03 108.4(5) 6_655 5 ?
O007 Pb01 Ba03 46.9(3) 4_665 5 ?
O007 Pb01 Ba03 55.0(3) 4_665 4_665 ?
O007 Pb01 O007 75.3(7) 5 4_665 ?
O007 Pb01 O007 75.3(7) 5 6_655 ?
O007 Pb01 O007 75.3(7) 6_655 4_665 ?
O008 Pb01 Ba03 157.1(4) 3_665 5 ?
O008 Pb01 Ba03 85.4(4) . 4_665 ?
O008 Pb01 Ba03 97.7(3) 2_655 6_655 ?
O008 Pb01 Ba03 97.7(3) . 5 ?
O008 Pb01 Ba03 85.4(4) 3_665 6_655 ?
O008 Pb01 Ba03 97.7(3) 3_665 4_665 ?
O008 Pb01 Ba03 157.1(4) . 6_655 ?
O008 Pb01 Ba03 85.4(4) 2_655 5 ?
O008 Pb01 Ba03 157.1(4) 2_655 4_665 ?
O008 Pb01 O007 150.8(4) 2_655 6_655 ?
O008 Pb01 O007 93.7(6) 3_665 6_655 ?
O008 Pb01 O007 150.8(4) 3_665 4_665 ?
O008 Pb01 O007 93.7(6) . 4_665 ?
O008 Pb01 O007 128.7(5) . 6_655 ?
O008 Pb01 O007 128.7(5) 2_655 4_665 ?
O008 Pb01 O007 128.7(5) 3_665 5 ?
O008 Pb01 O007 93.7(6) 2_655 5 ?
O008 Pb01 O007 150.8(4) . 5 ?
O008 Pb01 O008 72.0(7) 2_655 3_665 ?
O008 Pb01 O008 72.0(7) 3_665 . ?
O008 Pb01 O008 72.0(7) 2_655 . ?
Ba03 Pb02 Ba03 101.95(6) 2_665 . ?
Ba03 Pb02 Ba03 101.95(6) 3_565 2_665 ?
Ba03 Pb02 Ba03 101.95(6) 3_565 . ?
O007 Pb02 Ba03 55.2(3) . . ?
O007 Pb02 Ba03 110.5(5) 2_665 . ?
O007 Pb02 Ba03 110.5(5) . 3_565 ?
O007 Pb02 Ba03 110.5(5) 3_565 2_665 ?
O007 Pb02 Ba03 46.8(3) 3_565 . ?
O007 Pb02 Ba03 46.8(3) . 2_665 ?
O007 Pb02 Ba03 55.2(3) 3_565 3_565 ?
O007 Pb02 Ba03 55.2(3) 2_665 2_665 ?
O007 Pb02 Ba03 46.8(3) 2_665 3_565 ?
O007 Pb02 O007 78.6(7) 2_665 . ?
O007 Pb02 O007 78.6(7) 2_665 3_565 ?
O007 Pb02 O007 78.6(7) 3_565 . ?
O008 Pb02 Ba03 159.6(4) 6 2_665 ?
O008 Pb02 Ba03 159.6(4) 5_565 . ?
O008 Pb02 Ba03 83.2(4) 4_665 . ?
O008 Pb02 Ba03 96.1(3) 4_665 2_665 ?
O008 Pb02 Ba03 96.1(3) 6 . ?
O008 Pb02 Ba03 83.2(4) 6 3_565 ?
O008 Pb02 Ba03 83.2(4) 5_565 2_665 ?
O008 Pb02 Ba03 159.6(4) 4_665 3_565 ?
O008 Pb02 Ba03 96.1(3) 5_565 3_565 ?
O008 Pb02 O007 149.5(5) 4_665 2_665 ?
O008 Pb02 O007 88.7(6) 4_665 . ?
O008 Pb02 O007 126.2(4) 5_565 . ?
O008 Pb02 O007 149.5(5) 5_565 3_565 ?
O008 Pb02 O007 126.2(4) 6 2_665 ?
O008 Pb02 O007 88.7(6) 5_565 2_665 ?
O008 Pb02 O007 149.5(5) 6 . ?
O008 Pb02 O007 88.7(7) 6 3_565 ?
O008 Pb02 O007 126.2(4) 4_665 3_565 ?
O008 Pb02 O008 76.6(7) 6 4_665 ?
O008 Pb02 O008 76.6(7) 5_565 4_665 ?
O008 Pb02 O008 76.6(7) 5_565 6 ?
Cl04 Ba03 Pb02 138.28(3) 4_554 . ?
Cl04 Ba03 Pb02 103.4(3) . . ?
Cl04 Ba03 Cl04 71.594(19) . 4_554 ?
Cl04 Ba03 P005 79.79(12) . 3_565 ?
Cl04 Ba03 P005 79.64(13) 4_554 3_565 ?
Cl04 Ba03 P005 143.2(4) 4_554 . ?
Cl04 Ba03 P005 84.54(13) . 2_655 ?
Cl04 Ba03 P005 143.9(4) . . ?
Cl04 Ba03 P005 84.35(15) 4_554 2_655 ?
P005 Ba03 Pb02 58.97(12) 3_565 . ?
P005 Ba03 Pb02 59.43(12) . . ?
P005 Ba03 Pb02 137.21(17) 2_655 . ?
P005 Ba03 P005 160.42(9) 2_655 3_565 ?
P005 Ba03 P005 110.19(12) . 3_565 ?
P005 Ba03 P005 89.39(13) 2_655 . ?
O06 Ba03 Pb02 95.0(4) 4_664 . ?
O06 Ba03 Pb02 117.3(4) 2_655 . ?
O06 Ba03 Cl04 99.6(4) 2_655 4_554 ?
O06 Ba03 Cl04 68.9(5) 4_664 4_554 ?
O06 Ba03 Cl04 136.9(5) 4_664 . ?
O06 Ba03 Cl04 68.4(4) 2_655 . ?
O06 Ba03 P005 78.7(5) 4_664 . ?
O06 Ba03 P005 107.5(5) 4_664 2_655 ?
O06 Ba03 P005 90.7(4) 2_655 . ?
O06 Ba03 P005 77.1(4) 4_664 3_565 ?
O06 Ba03 P005 27.4(5) 2_655 2_655 ?
O06 Ba03 P005 146.3(5) 2_655 3_565 ?
O06 Ba03 O06 134.5(7) 4_664 2_655 ?
O06 Ba03 O007 72.6(7) 4_664 3_565 ?
O06 Ba03 O007 151.3(7) 2_655 3_565 ?
O06 Ba03 O1 53.3(4) 2_655 2_655 ?
O06 Ba03 O1 83.0(8) 4_664 2_655 ?
O007 Ba03 Pb02 38.5(4) 3_565 . ?
O007 Ba03 Cl04 100.2(4) 3_565 4_554 ?
O007 Ba03 Cl04 98.7(4) 3_565 . ?
O007 Ba03 P005 175.1(3) 3_565 2_655 ?
O007 Ba03 P005 85.8(2) 3_565 . ?
O007 Ba03 P005 24.4(2) 3_565 3_565 ?
O008 Ba03 Pb02 79.4(4) . . ?
O008 Ba03 Cl04 133.1(6) . 4_554 ?
O008 Ba03 Cl04 137.1(6) . . ?
O008 Ba03 P005 67.8(3) . 2_655 ?
O008 Ba03 P005 131.8(3) . 3_565 ?
O008 Ba03 P005 21.7(3) . . ?
O008 Ba03 O06 72.5(5) . 2_655 ?
O008 Ba03 O06 84.1(7) . 4_664 ?
O008 Ba03 O007 107.5(3) . 3_565 ?
O008 Ba03 O1 73.0(8) . 2_655 ?
O008 Ba03 O1 87.4(8) . 4_665 ?
O1 Ba03 Pb02 45.4(8) 4_665 . ?
O1 Ba03 Pb02 152.3(7) 2_655 . ?
O1 Ba03 Cl04 96.5(7) 2_655 . ?
O1 Ba03 Cl04 137.4(7) 4_665 4_554 ?
O1 Ba03 Cl04 68.0(8) 4_665 . ?
O1 Ba03 Cl04 66.5(6) 2_655 4_554 ?
O1 Ba03 P005 26.2(5) 2_655 2_655 ?
O1 Ba03 P005 93.3(7) 2_655 . ?
O1 Ba03 P005 80.3(7) 4_665 3_565 ?
O1 Ba03 P005 145.1(6) 2_655 3_565 ?
O1 Ba03 P005 79.3(7) 4_665 . ?
O1 Ba03 P005 104.6(7) 4_665 2_655 ?
O1 Ba03 O06 140.5(7) 4_665 4_664 ?
O1 Ba03 O06 78.0(9) 4_665 2_655 ?
O1 Ba03 O007 155.2(8) 2_655 3_565 ?
O1 Ba03 O007 73.4(9) 4_665 3_565 ?
O1 Ba03 O1 130.8(10) 4_665 2_655 ?
Ba03 Cl04 Ba03 89.5(4) 2 . ?
Ba03 Cl04 Ba03 90.755(14) 2 4 ?
Ba03 Cl04 Ba03 90.756(14) . 6 ?
Ba03 Cl04 Ba03 89.0(4) 5 4 ?
Ba03 Cl04 Ba03 90.756(14) 3 4 ?
Ba03 Cl04 Ba03 179.7(6) . 4 ?
Ba03 Cl04 Ba03 90.756(14) 2 6 ?
Ba03 Cl04 Ba03 89.5(4) . 3 ?
Ba03 Cl04 Ba03 90.756(14) . 5 ?
Ba03 Cl04 Ba03 89.0(4) 5 6 ?
Ba03 Cl04 Ba03 179.7(6) 3 6 ?
Ba03 Cl04 Ba03 89.5(4) 2 3 ?
Ba03 Cl04 Ba03 89.0(4) 4 6 ?
Ba03 Cl04 Ba03 179.7(6) 2 5 ?
Ba03 Cl04 Ba03 90.756(14) 3 5 ?
O007 P005 O06 111.1(12) . . ?
O007 P005 O008 110.4(7) . . ?
O008 P005 O06 108.3(12) . . ?
O1 P005 O06 107.9(10) . . ?
O1 P005 O007 111.5(15) . . ?
O1 P005 O008 107.5(17) . . ?
Ba03 O06 Ba03 114.7(7) 4_665 3_665 ?
P005 O06 Ba03 140.8(11) . 4_665 ?
P005 O06 Ba03 98.9(10) . 3_665 ?
Pb01 O007 Ba03 92.8(6) 4_664 2_665 ?
Pb02 O007 Pb01 88.2(4) . 4_664 ?
Pb02 O007 Ba03 94.7(5) . 2_665 ?
P005 O007 Pb01 130.3(13) . 4_664 ?
P005 O007 Pb02 137.9(14) . . ?
P005 O007 Ba03 99.0(7) . 2_665 ?
Pb02 O008 Pb01 91.5(4) 4_664 . ?
Ba03 O008 Pb01 111.3(7) . . ?
Ba03 O008 Pb02 116.2(7) . 4_664 ?
P005 O008 Pb01 103.0(10) . . ?
P005 O008 Pb02 108.8(10) . 4_664 ?
P005 O008 Ba03 121.1(7) . . ?
Ba03 O1 Ba03 113.6(8) 4_664 3_665 ?
P005 O1 Ba03 98.8(15) . 3_665 ?
P005 O1 Ba03 146.1(17) . 4_664 ?

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
O06 P005 O007 Pb01 165.5(12) . . . 4_664 ?
O06 P005 O007 Pb02 -43.4(16) . . . . ?
O06 P005 O007 Ba03 64.0(12) . . . 2_665 ?
O06 P005 O008 Pb01 -6.1(13) . . . . ?
O06 P005 O008 Pb02 -102.3(13) . . . 4_664 ?
O06 P005 O008 Ba03 119.1(13) . . . . ?
O06 P005 O1 Ba03 -154(3) . . . 4_664 ?
O06 P005 O1 Ba03 9.6(12) . . . 3_665 ?
O007 P005 O06 Ba03 -132.3(9) . . . 3_665 ?
O007 P005 O06 Ba03 17(2) . . . 4_665 ?
O007 P005 O008 Pb01 -127.9(11) . . . . ?
O007 P005 O008 Pb02 135.9(11) . . . 4_664 ?
O007 P005 O008 Ba03 -3(2) . . . . ?
O007 P005 O1 Ba03 131.9(10) . . . 3_665 ?
O007 P005 O1 Ba03 -31(4) . . . 4_664 ?
O008 P005 O06 Ba03 106.3(10) . . . 3_665 ?
O008 P005 O06 Ba03 -104.3(17) . . . 4_665 ?
O008 P005 O007 Pb01 -74.3(17) . . . 4_664 ?
O008 P005 O007 Pb02 76.7(18) . . . . ?
O008 P005 O007 Ba03 -175.8(12) . . . 2_665 ?
O008 P005 O1 Ba03 -107.0(12) . . . 3_665 ?
O008 P005 O1 Ba03 90(4) . . . 4_664 ?
O1 P005 O06 Ba03 -9.8(12) . . . 3_665 ?
O1 P005 O06 Ba03 140(2) . . . 4_665 ?
O1 P005 O007 Pb01 45.1(19) . . . 4_664 ?
O1 P005 O007 Pb02 -163.9(18) . . . . ?
O1 P005 O007 Ba03 -56.4(16) . . . 2_665 ?
O1 P005 O008 Pb01 110.3(15) . . . . ?
O1 P005 O008 Pb02 14.1(17) . . . 4_664 ?
O1 P005 O008 Ba03 -124.6(16) . . . . ?

_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 2.341
_oxdiff_exptl_absorpt_empirical_full_min 0.579
# start Validation Reply Form
_vrf_PLAT971_280kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.30Ang From Ba03            4.21 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT973_280kbppo            
;
PROBLEM: Check Calcd Positive Resid. Density on      Ba03       4.21 eA-3  
RESPONSE: Test for large positive density on metal atom
;
_vrf_PLAT111_280kbppo            
;
PROBLEM: ADDSYM Detects New (Pseudo) Centre of Symmetry .        100 %Fit  
RESPONSE: Test for additional centre of symmetry [0, 100]
;
_vrf_PLAT113_280kbppo            
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      P63/m Check 
RESPONSE: Report New space-group suggested by ADDSYM
;
_vrf_PLAT919_280kbppo            
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: Test for reflections effected by the beamstop
;
_vrf_PLAT972_280kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.53Ang From Pb02           -2.72 eA-3  
RESPONSE: Test for large negative calculated residual density
;
# end Validation Reply Form
####################################################################### 
# 
# 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_260kbppo
_audit_block_doi                 10.25505/fiz.icsd.cc2k7hz9
_database_code_depnum_ccdc_archive 'CCDC 2360711'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.saa.2024.124524 2024
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1766(6)
_cell_length_b                   10.1766(6)
_cell_length_c                   7.5076(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     673.34(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1786
_cell_measurement_temperature    260.00(10)
_cell_measurement_theta_max      32.5440
_cell_measurement_theta_min      3.4490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.194
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0507
_diffrn_reflns_av_unetI/netI     0.0682
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3665
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.030
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      260.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  13.00   0.50    0.15    --   12.34 -78.00 -12.00  138
  2  ω    -86.00 -47.00   0.50    0.15    --  -14.53-178.00  60.00   78
  3  ω    -78.00 -39.00   0.50    0.15    --  -14.53-178.00-180.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0283006000
_diffrn_orient_matrix_UB_12      -0.0674060000
_diffrn_orient_matrix_UB_13      -0.0510073000
_diffrn_orient_matrix_UB_21      0.0606499000
_diffrn_orient_matrix_UB_22      0.0379302000
_diffrn_orient_matrix_UB_23      -0.0613448000
_diffrn_orient_matrix_UB_31      0.0446482000
_diffrn_orient_matrix_UB_32      -0.0219556000
_diffrn_orient_matrix_UB_33      0.0507270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.682
_reflns_number_gt                986
_reflns_number_total             1447
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.903
_refine_diff_density_min         -3.062
_refine_diff_density_rms         0.476
_refine_ls_abs_structure_details 
;
 Flack x determined using 330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(7)
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1447
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      0.933
_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)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1158
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O008) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
2. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.666667 0.333333 0.25485(12) 0.0190(7) Uani 0.8 3 d S T P . .
Pb02 Pb 0.333333 0.666667 0.25426(16) 0.0197(7) Uani 0.8 3 d S T P . .
Ba03 Ba 0.25923(9) 0.25251(10) 0.5051(5) 0.0170(2) Uani 1 1 d . . . . .
Cl04 Cl 1.000000 1.000000 0.755(2) 0.0183(11) Uani 1 3 d S T P . .
P005 P 0.5894(4) 0.6265(4) 0.5074(16) 0.0171(7) Uani 1 1 d . . . . .
O006 O 0.4124(12) 0.5400(13) 0.499(4) 0.028(3) Uani 1 1 d . . . . .
O007 O 0.6471(16) 0.5131(16) 0.521(3) 0.029(3) Uani 1 1 d . . . . .
O008 O 0.6400(19) 0.733(2) 0.6730(19) 0.015(3) Uani 1 1 d . U . . .
O009 O 0.643(4) 0.721(3) 0.341(4) 0.070(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
Pb01 Ba03 4.2410(18) 2_655 ?
Pb01 Ba03 4.2410(18) 3_665 ?
Pb01 Ba03 4.2411(18) . ?
Pb01 O006 2.65(2) 6_654 ?
Pb01 O006 2.65(2) 5_554 ?
Pb01 O006 2.65(2) 4_664 ?
Pb02 Ba03 4.2377(19) 5_564 ?
Pb02 Ba03 4.2377(19) 4_664 ?
Pb02 Ba03 4.2377(19) 6_554 ?
Pb02 O006 2.59(2) . ?
Pb02 O006 2.59(2) 3_565 ?
Pb02 O006 2.59(2) 2_665 ?
Pb02 O007 2.611(17) 4_664 ?
Pb02 O007 2.611(17) 5_564 ?
Pb02 O007 2.611(17) 6_554 ?
Ba03 Cl04 3.211(12) 4_664 ?
Ba03 Cl04 3.209(12) 1_445 ?
Ba03 P005 3.604(4) . ?
Ba03 P005 3.669(4) 2_655 ?
Ba03 P005 3.367(4) 3_565 ?
Ba03 O006 2.536(11) . ?
Ba03 O007 3.103(15) 2_655 ?
Ba03 O008 2.741(17) 3_565 ?
Ba03 O008 2.671(15) 4_664 ?
Ba03 O009 2.83(3) 3_565 ?
Ba03 O009 2.68(3) 4_665 ?
P005 O006 1.562(11) . ?
P005 O007 1.537(12) . ?
P005 O008 1.556(18) . ?
P005 O009 1.50(2) . ?

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
Ba03 Pb01 Ba03 101.87(6) 3_665 . ?
Ba03 Pb01 Ba03 101.87(6) 2_655 3_665 ?
Ba03 Pb01 Ba03 101.87(6) 2_655 . ?
O006 Pb01 Ba03 84.8(4) 6_654 3_665 ?
O006 Pb01 Ba03 157.9(4) 6_654 . ?
O006 Pb01 Ba03 84.8(4) 5_554 2_655 ?
O006 Pb01 Ba03 97.2(3) 5_554 . ?
O006 Pb01 Ba03 157.9(4) 4_664 2_655 ?
O006 Pb01 Ba03 97.2(3) 6_654 2_655 ?
O006 Pb01 Ba03 157.9(4) 5_554 3_665 ?
O006 Pb01 Ba03 97.2(3) 4_664 3_665 ?
O006 Pb01 Ba03 84.8(4) 4_664 . ?
O006 Pb01 O006 73.4(7) 6_654 5_554 ?
O006 Pb01 O006 73.4(7) 6_654 4_664 ?
O006 Pb01 O006 73.4(7) 5_554 4_664 ?
Ba03 Pb02 Ba03 101.98(6) 5_564 4_664 ?
Ba03 Pb02 Ba03 101.98(6) 6_554 4_664 ?
Ba03 Pb02 Ba03 101.98(6) 5_564 6_554 ?
O006 Pb02 Ba03 83.9(3) 2_665 5_564 ?
O006 Pb02 Ba03 158.9(4) 2_665 6_554 ?
O006 Pb02 Ba03 96.5(3) 2_665 4_664 ?
O006 Pb02 Ba03 158.9(4) 3_565 4_664 ?
O006 Pb02 Ba03 83.9(3) . 4_664 ?
O006 Pb02 Ba03 158.9(4) . 5_564 ?
O006 Pb02 Ba03 96.5(3) 3_565 5_564 ?
O006 Pb02 Ba03 83.9(3) 3_565 6_554 ?
O006 Pb02 Ba03 96.5(3) . 6_554 ?
O006 Pb02 O006 75.3(7) 3_565 2_665 ?
O006 Pb02 O006 75.3(7) 3_565 . ?
O006 Pb02 O006 75.3(7) 2_665 . ?
O006 Pb02 O007 149.3(4) . 6_554 ?
O006 Pb02 O007 88.6(6) . 4_664 ?
O006 Pb02 O007 126.2(4) 3_565 4_664 ?
O006 Pb02 O007 149.3(4) 3_565 5_564 ?
O006 Pb02 O007 126.2(4) . 5_564 ?
O006 Pb02 O007 88.6(6) 2_665 5_564 ?
O006 Pb02 O007 88.6(6) 3_565 6_554 ?
O006 Pb02 O007 126.2(4) 2_665 6_554 ?
O006 Pb02 O007 149.3(4) 2_665 4_664 ?
O007 Pb02 Ba03 46.8(3) 6_554 5_564 ?
O007 Pb02 Ba03 111.5(4) 6_554 4_664 ?
O007 Pb02 Ba03 55.3(3) 4_664 4_664 ?
O007 Pb02 Ba03 55.3(3) 5_564 5_564 ?
O007 Pb02 Ba03 46.8(3) 5_564 4_664 ?
O007 Pb02 Ba03 111.5(4) 4_664 5_564 ?
O007 Pb02 Ba03 46.8(3) 4_664 6_554 ?
O007 Pb02 Ba03 111.5(4) 5_564 6_554 ?
O007 Pb02 Ba03 55.3(3) 6_554 6_554 ?
O007 Pb02 O007 79.9(6) 6_554 4_664 ?
O007 Pb02 O007 79.9(6) 5_564 4_664 ?
O007 Pb02 O007 79.9(6) 6_554 5_564 ?
Cl04 Ba03 Pb02 103.3(2) 1_445 4_665 ?
Cl04 Ba03 Pb02 138.26(3) 4_664 4_665 ?
Cl04 Ba03 Cl04 71.555(17) 1_445 4_664 ?
Cl04 Ba03 P005 79.51(12) 1_445 2_655 ?
Cl04 Ba03 P005 84.62(14) 4_664 3_565 ?
Cl04 Ba03 P005 79.85(12) 4_664 2_655 ?
Cl04 Ba03 P005 84.26(12) 1_445 3_565 ?
Cl04 Ba03 P005 143.8(4) 4_664 . ?
Cl04 Ba03 P005 143.3(4) 1_445 . ?
P005 Ba03 Pb02 136.93(17) 3_565 4_665 ?
P005 Ba03 Pb02 59.18(11) . 4_665 ?
P005 Ba03 Pb02 58.76(11) 2_655 4_665 ?
P005 Ba03 P005 160.37(8) 3_565 2_655 ?
P005 Ba03 P005 110.21(11) . 2_655 ?
P005 Ba03 P005 89.41(12) 3_565 . ?
O006 Ba03 Pb02 78.8(4) . 4_665 ?
O006 Ba03 Cl04 134.3(6) . 4_664 ?
O006 Ba03 Cl04 136.0(5) . 1_445 ?
O006 Ba03 P005 67.7(3) . 3_565 ?
O006 Ba03 P005 21.7(3) . . ?
O006 Ba03 P005 131.9(2) . 2_655 ?
O006 Ba03 O007 107.5(3) . 2_655 ?
O006 Ba03 O008 72.1(5) . 3_565 ?
O006 Ba03 O008 85.5(7) . 4_664 ?
O006 Ba03 O009 72.5(7) . 3_565 ?
O006 Ba03 O009 85.3(9) . 4_665 ?
O007 Ba03 Pb02 37.8(3) 2_655 4_665 ?
O007 Ba03 Cl04 100.7(3) 2_655 4_664 ?
O007 Ba03 Cl04 98.1(3) 2_655 1_445 ?
O007 Ba03 P005 174.6(3) 2_655 3_565 ?
O007 Ba03 P005 85.8(2) 2_655 . ?
O007 Ba03 P005 24.4(2) 2_655 2_655 ?
O008 Ba03 Pb02 117.4(3) 3_565 4_665 ?
O008 Ba03 Pb02 95.2(4) 4_664 4_665 ?
O008 Ba03 Cl04 68.8(5) 4_664 4_664 ?
O008 Ba03 Cl04 99.4(4) 3_565 4_664 ?
O008 Ba03 Cl04 136.8(5) 4_664 1_445 ?
O008 Ba03 Cl04 68.0(4) 3_565 1_445 ?
O008 Ba03 P005 79.4(4) 4_664 . ?
O008 Ba03 P005 27.1(4) 3_565 3_565 ?
O008 Ba03 P005 77.5(4) 4_664 2_655 ?
O008 Ba03 P005 145.7(4) 3_565 2_655 ?
O008 Ba03 P005 90.7(4) 3_565 . ?
O008 Ba03 P005 108.0(4) 4_664 3_565 ?
O008 Ba03 O007 150.3(6) 3_565 2_655 ?
O008 Ba03 O007 73.6(6) 4_664 2_655 ?
O008 Ba03 O008 134.7(6) 4_664 3_565 ?
O008 Ba03 O009 82.9(8) 4_664 3_565 ?
O008 Ba03 O009 139.6(6) 4_664 4_665 ?
O008 Ba03 O009 53.2(4) 3_565 3_565 ?
O009 Ba03 Pb02 44.4(8) 4_665 4_665 ?
O009 Ba03 Pb02 151.3(7) 3_565 4_665 ?
O009 Ba03 Cl04 97.2(7) 3_565 1_445 ?
O009 Ba03 Cl04 67.5(6) 3_565 4_664 ?
O009 Ba03 Cl04 69.1(8) 4_665 1_445 ?
O009 Ba03 Cl04 138.3(8) 4_665 4_664 ?
O009 Ba03 P005 26.3(5) 3_565 3_565 ?
O009 Ba03 P005 104.6(7) 4_665 3_565 ?
O009 Ba03 P005 79.9(6) 4_665 2_655 ?
O009 Ba03 P005 92.5(7) 3_565 . ?
O009 Ba03 P005 146.3(5) 3_565 2_655 ?
O009 Ba03 P005 77.7(8) 4_665 . ?
O009 Ba03 O007 71.9(8) 4_665 2_655 ?
O009 Ba03 O007 156.4(7) 3_565 2_655 ?
O009 Ba03 O008 78.4(9) 4_665 3_565 ?
O009 Ba03 O009 130.7(9) 4_665 3_565 ?
Ba03 Cl04 Ba03 90.728(12) 3_665 4_665 ?
Ba03 Cl04 Ba03 89.3(4) 3_665 2_665 ?
Ba03 Cl04 Ba03 180.0(6) 1_665 4_665 ?
Ba03 Cl04 Ba03 180.0(6) 2_665 5_665 ?
Ba03 Cl04 Ba03 90.728(12) 3_665 5_665 ?
Ba03 Cl04 Ba03 89.2(4) 5_665 4_665 ?
Ba03 Cl04 Ba03 89.2(4) 6_665 5_665 ?
Ba03 Cl04 Ba03 89.3(4) 2_665 1_665 ?
Ba03 Cl04 Ba03 90.728(12) 2_665 4_665 ?
Ba03 Cl04 Ba03 180.0(6) 3_665 6_665 ?
Ba03 Cl04 Ba03 89.2(4) 6_665 4_665 ?
Ba03 Cl04 Ba03 90.728(12) 2_665 6_665 ?
Ba03 Cl04 Ba03 89.3(4) 3_665 1_665 ?
Ba03 Cl04 Ba03 90.728(13) 1_665 6_665 ?
Ba03 Cl04 Ba03 90.728(12) 1_665 5_665 ?
O007 P005 O006 110.2(7) . . ?
O007 P005 O008 110.5(10) . . ?
O008 P005 O006 108.1(12) . . ?
O009 P005 O006 106.0(17) . . ?
O009 P005 O007 112.6(14) . . ?
O009 P005 O008 109.2(11) . . ?
Pb02 O006 Pb01 91.5(4) . 4_665 ?
Ba03 O006 Pb01 112.8(7) . 4_665 ?
Ba03 O006 Pb02 114.9(7) . . ?
P005 O006 Pb01 104.0(10) . 4_665 ?
P005 O006 Pb02 107.7(10) . . ?
P005 O006 Ba03 121.3(6) . . ?
Pb02 O007 Ba03 95.3(4) 4_665 3_665 ?
P005 O007 Pb02 139.6(11) . 4_665 ?
P005 O007 Ba03 98.9(7) . 3_665 ?
Ba03 O008 Ba03 115.2(6) 4_665 2_665 ?
P005 O008 Ba03 99.5(7) . 2_665 ?
P005 O008 Ba03 140.3(10) . 4_665 ?
Ba03 O009 Ba03 112.2(8) 4_664 2_665 ?
P005 O009 Ba03 97.4(15) . 2_665 ?
P005 O009 Ba03 147.5(18) . 4_664 ?

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
O006 P005 O007 Pb02 -74.6(18) . . . 4_665 ?
O006 P005 O007 Ba03 176.2(12) . . . 3_665 ?
O006 P005 O008 Ba03 -106.4(10) . . . 2_665 ?
O006 P005 O008 Ba03 102.5(15) . . . 4_665 ?
O006 P005 O009 Ba03 -96(4) . . . 4_664 ?
O006 P005 O009 Ba03 108.1(11) . . . 2_665 ?
O007 P005 O006 Pb01 127.6(9) . . . 4_665 ?
O007 P005 O006 Pb02 -136.1(9) . . . . ?
O007 P005 O006 Ba03 -1(2) . . . . ?
O007 P005 O008 Ba03 132.8(8) . . . 2_665 ?
O007 P005 O008 Ba03 -18.2(18) . . . 4_665 ?
O007 P005 O009 Ba03 -131.3(9) . . . 2_665 ?
O007 P005 O009 Ba03 25(4) . . . 4_664 ?
O008 P005 O006 Pb01 6.8(12) . . . 4_665 ?
O008 P005 O006 Pb02 103.0(12) . . . . ?
O008 P005 O006 Ba03 -121.6(13) . . . . ?
O008 P005 O007 Pb02 44.8(15) . . . 4_665 ?
O008 P005 O007 Ba03 -64.4(10) . . . 3_665 ?
O008 P005 O009 Ba03 -8.2(10) . . . 2_665 ?
O008 P005 O009 Ba03 148(4) . . . 4_664 ?
O009 P005 O006 Pb01 -110.2(16) . . . 4_665 ?
O009 P005 O006 Pb02 -14.0(16) . . . . ?
O009 P005 O006 Ba03 121.5(16) . . . . ?
O009 P005 O007 Pb02 167.2(19) . . . 4_665 ?
O009 P005 O007 Ba03 58.0(17) . . . 3_665 ?
O009 P005 O008 Ba03 -143(2) . . . 4_665 ?
O009 P005 O008 Ba03 8.5(11) . . . 2_665 ?

_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 2.065
_oxdiff_exptl_absorpt_empirical_full_min 0.577
# start Validation Reply Form
_vrf_PLAT973_260kbppo            
;
PROBLEM: Check Calcd Positive Resid. Density on      Ba03       2.93 eA-3  
RESPONSE: ...
;
_vrf_PLAT031_260kbppo            
;
PROBLEM: Refined Extinction Parameter Within Range of ...      1.750 Sigma 
RESPONSE: Check need for Extinction Correction Parameter
;
_vrf_PLAT241_260kbppo            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O009 Check 
RESPONSE: Test for unusually high U(eq) as compared with bonded neighbors
;
_vrf_PLAT971_260kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.53Ang From Ba03            3.06 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT972_260kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.42Ang From Pb02           -2.71 eA-3  
RESPONSE: Test for large negative calculated residual density
;
_vrf_PLAT987_260kbppo            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_400kbppo2
_database_code_depnum_ccdc_archive 'CCDC 2360719'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1864(8)
_cell_length_b                   10.1864(8)
_cell_length_c                   7.5180(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     675.58(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2169
_cell_measurement_temperature    400.00(10)
_cell_measurement_theta_max      33.4340
_cell_measurement_theta_min      2.3250
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.098
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0552
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4010
_diffrn_reflns_point_group_measured_fraction_full 0.946
_diffrn_reflns_point_group_measured_fraction_max 0.763
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.585
_diffrn_reflns_theta_min         2.309
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      400.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  51.00   0.50    0.29    --  -14.37  48.00 -65.00  152
  2  ω    -79.00 -46.00   0.50    0.29    --  -14.37-178.00   0.00   66
  3  ω    -69.00 -43.00   0.50    0.29    --  -14.37-178.00-150.00   52
  4  ω    -75.00 -46.00   0.50    0.29    --  -14.37-178.00-180.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0351933000
_diffrn_orient_matrix_UB_12      -0.0703973000
_diffrn_orient_matrix_UB_13      0.0454893000
_diffrn_orient_matrix_UB_21      -0.0308178000
_diffrn_orient_matrix_UB_22      0.0293626000
_diffrn_orient_matrix_UB_23      0.0627139000
_diffrn_orient_matrix_UB_31      -0.0653913000
_diffrn_orient_matrix_UB_32      -0.0251846000
_diffrn_orient_matrix_UB_33      -0.0538495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.589
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.604
_reflns_number_gt                975
_reflns_number_total             1368
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.861
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.492
_refine_ls_abs_structure_details 
;
 Flack x determined using 306 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.44(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1368
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0488
_refine_ls_restrained_S_all      0.970
_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)+(0.0831P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O007) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O006) \\sim Ueq, Uanis(O009) \\sim Ueq, Uanis(O007) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
2. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.666667 0.333333 0.25416(17) 0.0229(6) Uani 0.8 3 d S T P . .
Pb02 Pb 0.333333 -0.333333 0.25505(12) 0.0232(7) Uani 0.8 3 d S T P . .
Ba03 Ba 0.74015(8) -0.00723(9) 0.5046(5) 0.0200(3) Uani 1 1 d . . . . .
P004 P 0.4108(4) 0.0366(4) 0.5017(15) 0.0175(7) Uani 1 1 d . . . . .
Cl05 Cl 1.000000 0.000000 0.754(3) 0.0223(11) Uani 1 3 d S T P . .
O006 O 0.364(3) 0.087(3) 0.671(3) 0.053(6) Uani 1 1 d . U . . .
O007 O 0.5834(12) 0.1240(12) 0.505(4) 0.030(3) Uani 1 1 d . U . . .
O008 O 0.3540(14) -0.1342(11) 0.508(4) 0.040(3) Uani 1 1 d . . . . .
O009 O 0.356(3) 0.086(2) 0.341(3) 0.034(5) 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
Pb01 Ba03 4.238(2) 4_654 ?
Pb01 Ba03 4.238(2) 6_554 ?
Pb01 Ba03 4.238(2) 5_664 ?
Pb01 O007 2.65(2) . ?
Pb01 O007 2.65(2) 2_655 ?
Pb01 O007 2.65(2) 3_665 ?
Pb01 O008 2.68(2) 5_664 ?
Pb01 O008 2.68(2) 4_654 ?
Pb01 O008 2.68(2) 6_554 ?
Pb02 Ba03 4.2380(19) 2_545 ?
Pb02 Ba03 4.2380(19) 3_655 ?
Pb02 Ba03 4.2380(19) . ?
Pb02 O007 2.65(2) 5_554 ?
Pb02 O007 2.65(2) 6_544 ?
Pb02 O007 2.65(2) 4_654 ?
Pb02 O008 2.71(2) 2_545 ?
Pb02 O008 2.71(2) 3_655 ?
Pb02 O008 2.71(2) . ?
Ba03 P004 3.381(4) 2_655 ?
Ba03 P004 3.600(3) . ?
Ba03 P004 3.670(4) 3_655 ?
Ba03 Cl05 3.215(13) . ?
Ba03 Cl05 3.220(13) 4_754 ?
Ba03 O006 2.68(2) 4_654 ?
Ba03 O006 2.82(3) 2_655 ?
Ba03 O007 2.544(11) . ?
Ba03 O008 3.110(13) 3_655 ?
Ba03 O009 2.683(19) 4_655 ?
Ba03 O009 2.757(17) 2_655 ?
P004 O006 1.54(2) . ?
P004 O007 1.523(11) . ?
P004 O008 1.535(10) . ?
P004 O009 1.523(19) . ?

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
Ba03 Pb01 Ba03 101.89(6) 4_654 6_554 ?
Ba03 Pb01 Ba03 101.89(6) 5_664 4_654 ?
Ba03 Pb01 Ba03 101.89(6) 5_664 6_554 ?
O007 Pb01 Ba03 158.5(4) 2_655 4_654 ?
O007 Pb01 Ba03 97.2(4) 2_655 6_554 ?
O007 Pb01 Ba03 97.2(4) . 5_664 ?
O007 Pb01 Ba03 83.7(3) 3_665 6_554 ?
O007 Pb01 Ba03 158.5(4) 3_665 5_664 ?
O007 Pb01 Ba03 83.7(3) 2_655 5_664 ?
O007 Pb01 Ba03 83.7(3) . 4_654 ?
O007 Pb01 Ba03 97.2(4) 3_665 4_654 ?
O007 Pb01 Ba03 158.5(4) . 6_554 ?
O007 Pb01 O007 75.0(7) 2_655 . ?
O007 Pb01 O007 75.0(7) 2_655 3_665 ?
O007 Pb01 O007 75.0(7) . 3_665 ?
O007 Pb01 O008 90.6(7) 2_655 5_664 ?
O007 Pb01 O008 90.6(7) 3_665 6_554 ?
O007 Pb01 O008 126.8(4) . 6_554 ?
O007 Pb01 O008 150.3(4) . 5_664 ?
O007 Pb01 O008 150.3(4) 2_655 6_554 ?
O007 Pb01 O008 126.8(4) 3_665 5_664 ?
O007 Pb01 O008 126.8(4) 2_655 4_654 ?
O007 Pb01 O008 90.6(7) . 4_654 ?
O007 Pb01 O008 150.3(4) 3_665 4_654 ?
O008 Pb01 Ba03 54.8(3) 4_654 4_654 ?
O008 Pb01 Ba03 47.1(3) 4_654 5_664 ?
O008 Pb01 Ba03 47.1(3) 5_664 6_554 ?
O008 Pb01 Ba03 109.7(5) 5_664 4_654 ?
O008 Pb01 Ba03 109.7(5) 4_654 6_554 ?
O008 Pb01 Ba03 47.1(3) 6_554 4_654 ?
O008 Pb01 Ba03 54.8(3) 6_554 6_554 ?
O008 Pb01 Ba03 54.8(3) 5_664 5_664 ?
O008 Pb01 Ba03 109.7(5) 6_554 5_664 ?
O008 Pb01 O008 77.4(7) 4_654 6_554 ?
O008 Pb01 O008 77.4(7) 5_664 6_554 ?
O008 Pb01 O008 77.4(7) 4_654 5_664 ?
Ba03 Pb02 Ba03 101.90(6) . 3_655 ?
Ba03 Pb02 Ba03 101.89(6) 2_545 . ?
Ba03 Pb02 Ba03 101.89(6) 2_545 3_655 ?
O007 Pb02 Ba03 97.2(2) 4_654 2_545 ?
O007 Pb02 Ba03 97.2(2) 6_544 . ?
O007 Pb02 Ba03 97.2(2) 5_554 3_655 ?
O007 Pb02 Ba03 158.4(4) 6_544 2_545 ?
O007 Pb02 Ba03 158.4(4) 4_654 3_655 ?
O007 Pb02 Ba03 83.7(4) 4_654 . ?
O007 Pb02 Ba03 83.7(4) 6_544 3_655 ?
O007 Pb02 Ba03 158.4(4) 5_554 . ?
O007 Pb02 Ba03 83.7(4) 5_554 2_545 ?
O007 Pb02 O007 74.9(7) 5_554 6_544 ?
O007 Pb02 O007 74.9(7) 4_654 6_544 ?
O007 Pb02 O007 74.9(7) 4_654 5_554 ?
O007 Pb02 O008 127.2(6) 4_654 3_655 ?
O007 Pb02 O008 127.2(6) 5_554 . ?
O007 Pb02 O008 150.5(3) 6_544 . ?
O007 Pb02 O008 150.5(3) 5_554 3_655 ?
O007 Pb02 O008 150.5(3) 4_654 2_545 ?
O007 Pb02 O008 91.3(7) 4_654 . ?
O007 Pb02 O008 91.3(7) 5_554 2_545 ?
O007 Pb02 O008 91.3(7) 6_544 3_655 ?
O007 Pb02 O008 127.2(6) 6_544 2_545 ?
O008 Pb02 Ba03 54.8(3) . . ?
O008 Pb02 Ba03 54.8(3) 2_545 2_545 ?
O008 Pb02 Ba03 47.1(3) 2_545 3_655 ?
O008 Pb02 Ba03 109.0(5) 2_545 . ?
O008 Pb02 Ba03 109.0(5) . 3_655 ?
O008 Pb02 Ba03 47.1(3) 3_655 . ?
O008 Pb02 Ba03 54.8(3) 3_655 3_655 ?
O008 Pb02 Ba03 47.1(3) . 2_545 ?
O008 Pb02 Ba03 109.0(5) 3_655 2_545 ?
O008 Pb02 O008 76.3(8) . 3_655 ?
O008 Pb02 O008 76.3(8) 2_545 3_655 ?
O008 Pb02 O008 76.3(8) . 2_545 ?
P004 Ba03 Pb02 58.75(10) 3_655 . ?
P004 Ba03 Pb02 136.90(16) 2_655 . ?
P004 Ba03 Pb02 59.19(10) . . ?
P004 Ba03 P004 89.46(12) 2_655 . ?
P004 Ba03 P004 160.31(8) 2_655 3_655 ?
P004 Ba03 P004 110.22(11) . 3_655 ?
Cl05 Ba03 Pb02 138.37(3) . . ?
Cl05 Ba03 Pb02 103.3(3) 4_754 . ?
Cl05 Ba03 P004 79.56(11) 4_754 3_655 ?
Cl05 Ba03 P004 84.09(11) 4_754 2_655 ?
Cl05 Ba03 P004 144.0(4) . . ?
Cl05 Ba03 P004 143.2(4) 4_754 . ?
Cl05 Ba03 P004 79.95(11) . 3_655 ?
Cl05 Ba03 P004 84.51(13) . 2_655 ?
Cl05 Ba03 Cl05 71.497(17) . 4_754 ?
O006 Ba03 Pb02 149.9(5) 2_655 . ?
O006 Ba03 Pb02 42.7(5) 4_654 . ?
O006 Ba03 P004 91.0(5) 2_655 . ?
O006 Ba03 P004 77.3(7) 4_654 . ?
O006 Ba03 P004 146.9(5) 2_655 3_655 ?
O006 Ba03 P004 26.8(4) 2_655 2_655 ?
O006 Ba03 P004 78.3(5) 4_654 3_655 ?
O006 Ba03 P004 106.3(6) 4_654 2_655 ?
O006 Ba03 Cl05 138.4(7) 4_654 . ?
O006 Ba03 Cl05 98.8(5) 2_655 4_754 ?
O006 Ba03 Cl05 69.9(7) 4_654 4_754 ?
O006 Ba03 Cl05 68.5(5) 2_655 . ?
O006 Ba03 O006 132.6(7) 4_654 2_655 ?
O006 Ba03 O008 72.8(8) 4_654 3_655 ?
O006 Ba03 O008 153.0(7) 2_655 3_655 ?
O006 Ba03 O009 81.3(8) 4_654 2_655 ?
O007 Ba03 Pb02 77.7(3) . . ?
O007 Ba03 P004 131.1(2) . 3_655 ?
O007 Ba03 P004 68.6(2) . 2_655 ?
O007 Ba03 P004 20.9(2) . . ?
O007 Ba03 Cl05 135.6(6) . . ?
O007 Ba03 Cl05 135.5(6) . 4_754 ?
O007 Ba03 O006 84.4(9) . 4_654 ?
O007 Ba03 O006 72.2(6) . 2_655 ?
O007 Ba03 O008 106.7(3) . 3_655 ?
O007 Ba03 O009 85.9(7) . 4_655 ?
O007 Ba03 O009 73.3(6) . 2_655 ?
O008 Ba03 Pb02 39.7(4) 3_655 . ?
O008 Ba03 P004 85.8(2) 3_655 . ?
O008 Ba03 P004 175.3(2) 3_655 2_655 ?
O008 Ba03 P004 24.43(19) 3_655 3_655 ?
O008 Ba03 Cl05 99.8(4) 3_655 4_754 ?
O008 Ba03 Cl05 99.3(4) 3_655 . ?
O009 Ba03 Pb02 96.6(5) 4_655 . ?
O009 Ba03 Pb02 118.7(5) 2_655 . ?
O009 Ba03 P004 79.7(5) 4_655 . ?
O009 Ba03 P004 91.8(5) 2_655 . ?
O009 Ba03 P004 145.5(4) 2_655 3_655 ?
O009 Ba03 P004 106.6(5) 4_655 2_655 ?
O009 Ba03 P004 26.3(4) 2_655 2_655 ?
O009 Ba03 P004 78.8(4) 4_655 3_655 ?
O009 Ba03 Cl05 68.2(6) 4_655 . ?
O009 Ba03 Cl05 136.8(5) 4_655 4_754 ?
O009 Ba03 Cl05 67.4(4) 2_655 4_754 ?
O009 Ba03 Cl05 97.9(5) 2_655 . ?
O009 Ba03 O006 139.3(4) 4_655 4_654 ?
O009 Ba03 O006 53.0(3) 2_655 2_655 ?
O009 Ba03 O006 80.5(7) 4_655 2_655 ?
O009 Ba03 O008 72.5(7) 4_655 3_655 ?
O009 Ba03 O008 153.8(7) 2_655 3_655 ?
O009 Ba03 O009 132.7(7) 4_655 2_655 ?
O007 P004 O006 104.6(15) . . ?
O007 P004 O008 109.4(6) . . ?
O008 P004 O006 110.6(14) . . ?
O009 P004 O006 108.7(9) . . ?
O009 P004 O007 109.1(13) . . ?
O009 P004 O008 114.0(12) . . ?
Ba03 Cl05 Ba03 90.687(12) 2_645 6_545 ?
Ba03 Cl05 Ba03 89.2(4) 5_665 6_545 ?
Ba03 Cl05 Ba03 89.4(4) 2_645 3_765 ?
Ba03 Cl05 Ba03 90.687(12) . 6_545 ?
Ba03 Cl05 Ba03 89.4(4) 2_645 . ?
Ba03 Cl05 Ba03 90.687(12) 3_765 5_665 ?
Ba03 Cl05 Ba03 89.4(4) 3_765 . ?
Ba03 Cl05 Ba03 89.2(4) 4_755 5_665 ?
Ba03 Cl05 Ba03 90.687(12) 2_645 4_755 ?
Ba03 Cl05 Ba03 179.9(6) 3_765 6_545 ?
Ba03 Cl05 Ba03 90.687(12) 3_765 4_755 ?
Ba03 Cl05 Ba03 89.2(4) 4_755 6_545 ?
Ba03 Cl05 Ba03 179.9(6) . 4_755 ?
Ba03 Cl05 Ba03 179.9(6) 2_645 5_665 ?
Ba03 Cl05 Ba03 90.687(12) . 5_665 ?
Ba03 O006 Ba03 112.6(8) 4_655 3_665 ?
P004 O006 Ba03 144.4(16) . 4_655 ?
P004 O006 Ba03 97.4(13) . 3_665 ?
Pb01 O007 Pb02 90.7(3) . 4_655 ?
Ba03 O007 Pb01 113.0(8) . . ?
Ba03 O007 Pb02 113.0(6) . 4_655 ?
P004 O007 Pb01 105.8(9) . . ?
P004 O007 Pb02 107.0(11) . 4_655 ?
P004 O007 Ba03 122.5(6) . . ?
Pb01 O008 Pb02 88.3(3) 4_655 . ?
Pb01 O008 Ba03 93.9(5) 4_655 2_545 ?
Pb02 O008 Ba03 93.2(6) . 2_545 ?
P004 O008 Pb01 136.2(15) . 4_655 ?
P004 O008 Pb02 132.2(14) . . ?
P004 O008 Ba03 98.7(6) . 2_545 ?
Ba03 O009 Ba03 114.5(6) 4_654 3_665 ?
P004 O009 Ba03 100.3(9) . 3_665 ?
P004 O009 Ba03 142.0(9) . 4_654 ?

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
O006 P004 O007 Pb01 -107.4(14) . . . . ?
O006 P004 O007 Pb02 -11.6(14) . . . 4_655 ?
O006 P004 O007 Ba03 121.1(17) . . . . ?
O006 P004 O008 Pb01 -40.4(16) . . . 4_655 ?
O006 P004 O008 Pb02 166.9(14) . . . . ?
O006 P004 O008 Ba03 64.5(14) . . . 2_545 ?
O006 P004 O009 Ba03 -149(2) . . . 4_654 ?
O006 P004 O009 Ba03 7.3(8) . . . 3_665 ?
O007 P004 O006 Ba03 -103(2) . . . 4_655 ?
O007 P004 O006 Ba03 109.3(9) . . . 3_665 ?
O007 P004 O008 Pb01 74.3(15) . . . 4_655 ?
O007 P004 O008 Pb02 -78.3(15) . . . . ?
O007 P004 O008 Ba03 179.2(13) . . . 2_545 ?
O007 P004 O009 Ba03 -106.1(11) . . . 3_665 ?
O007 P004 O009 Ba03 97(2) . . . 4_654 ?
O008 P004 O006 Ba03 -133.0(9) . . . 3_665 ?
O008 P004 O006 Ba03 15(3) . . . 4_655 ?
O008 P004 O007 Pb01 134.1(12) . . . . ?
O008 P004 O007 Pb02 -130.2(12) . . . 4_655 ?
O008 P004 O007 Ba03 2.6(19) . . . . ?
O008 P004 O009 Ba03 131.2(8) . . . 3_665 ?
O008 P004 O009 Ba03 -26(2) . . . 4_654 ?
O009 P004 O006 Ba03 -7.1(8) . . . 3_665 ?
O009 P004 O006 Ba03 141(3) . . . 4_655 ?
O009 P004 O007 Pb01 8.7(12) . . . . ?
O009 P004 O007 Pb02 104.5(11) . . . 4_655 ?
O009 P004 O007 Ba03 -122.8(13) . . . . ?
O009 P004 O008 Pb01 -163.2(13) . . . 4_655 ?
O009 P004 O008 Pb02 44.1(15) . . . . ?
O009 P004 O008 Ba03 -58.3(13) . . . 2_545 ?

_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 2.905
_oxdiff_exptl_absorpt_empirical_full_min 0.587
# start Validation Reply Form
_vrf_PLAT213_400kbppo2           
;
PROBLEM: Atom O006            has ADP max/min Ratio .....        5.2 prolat
RESPONSE: Test ratio adp max/min in main residue(s)
;
_vrf_PLAT971_400kbppo2           
;
PROBLEM: Check Calcd Resid. Dens.  0.67Ang From Ba03            4.11 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT987_400kbppo2           
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_340kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360713'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1892(7)
_cell_length_b                   10.1892(7)
_cell_length_c                   7.5196(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     676.09(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1756
_cell_measurement_temperature    340.00(10)
_cell_measurement_theta_max      32.8980
_cell_measurement_theta_min      2.2850
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41167
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.226
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0603
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4244
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.530
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      340.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  24.00   0.50    0.26    --   12.34 -77.00 -11.00  136
  2  ω    -83.00 -52.00   0.50    0.26    --  -14.53-178.00-180.00   62
  3  ω    -75.00 -39.00   0.50    0.26    --  -14.53-178.00  90.00   72
  4  ω    -76.00 -41.00   0.50    0.26    --  -14.53 178.00  60.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0377929000
_diffrn_orient_matrix_UB_12      0.0306268000
_diffrn_orient_matrix_UB_13      -0.0490605000
_diffrn_orient_matrix_UB_21      -0.0256135000
_diffrn_orient_matrix_UB_22      -0.0606033000
_diffrn_orient_matrix_UB_23      -0.0617465000
_diffrn_orient_matrix_UB_31      -0.0661746000
_diffrn_orient_matrix_UB_32      -0.0429791000
_diffrn_orient_matrix_UB_33      0.0519152000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.690
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.708
_reflns_number_gt                1016
_reflns_number_total             1448
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         3.494
_refine_diff_density_min         -2.808
_refine_diff_density_rms         0.462
_refine_ls_abs_structure_details 
;
 Flack x determined using 348 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.46(7)
_refine_ls_extinction_coef       0.0029(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1448
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.005
_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)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1585
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.333333 0.666667 0.24851(17) 0.0276(7) Uani 0.8 3 d S T P . .
Pb02 Pb 0.333333 0.666667 0.74941(14) 0.0280(7) Uani 0.8 3 d S T P . .
Ba03 Ba 0.74747(11) 1.00709(11) 0.5000(4) 0.0253(3) Uani 1 1 d . . . . .
P004 P 0.3737(5) 0.9636(5) 0.5005(16) 0.0247(8) Uani 1 1 d . . . . .
Cl05 Cl 1.000000 1.000000 0.246(2) 0.0263(13) Uani 1 3 d S T P . .
O006 O 0.4856(17) 1.1334(13) 0.513(3) 0.043(4) Uani 1 1 d . . . . .
O007 O 0.268(2) 0.9085(19) 0.6680(19) 0.026(4) Uani 1 1 d . . . . .
O008 O 0.4592(14) 0.8737(14) 0.491(3) 0.036(3) Uani 1 1 d . . . . .
O009 O 0.280(3) 0.925(4) 0.341(4) 0.077(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
Pb01 Ba03 4.2376(18) 6_654 ?
Pb01 Ba03 4.2376(18) 5_454 ?
Pb01 Ba03 4.2376(18) 4_674 ?
Pb01 O006 2.634(19) 4_674 ?
Pb01 O006 2.634(18) 5_454 ?
Pb01 O006 2.634(18) 6_654 ?
Pb01 O008 2.59(2) 3_565 ?
Pb01 O008 2.59(2) 2_665 ?
Pb01 O008 2.59(2) . ?
Pb02 Ba03 4.2445(18) 4_675 ?
Pb02 Ba03 4.2445(18) 5_455 ?
Pb02 Ba03 4.2445(18) 6_655 ?
Pb02 O008 2.675(18) 2_665 ?
Pb02 O008 2.675(18) . ?
Pb02 O008 2.675(18) 3_565 ?
Ba03 P004 3.607(4) . ?
Ba03 P004 3.377(4) 3_565 ?
Ba03 P004 3.666(4) 2_775 ?
Ba03 Cl05 3.232(12) . ?
Ba03 Cl05 3.201(12) 4_775 ?
Ba03 O006 3.096(16) 2_775 ?
Ba03 O007 2.752(19) 3_565 ?
Ba03 O007 2.670(14) 4_674 ?
Ba03 O008 2.547(12) . ?
Ba03 O009 2.70(3) 4_675 ?
Ba03 O009 2.83(3) 3_565 ?
P004 O006 1.526(12) . ?
P004 O007 1.569(16) . ?
P004 O008 1.549(13) . ?
P004 O009 1.46(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
Ba03 Pb01 Ba03 102.02(5) 5_454 6_654 ?
Ba03 Pb01 Ba03 102.02(6) 4_674 6_654 ?
Ba03 Pb01 Ba03 102.02(6) 4_674 5_454 ?
O006 Pb01 Ba03 111.3(4) 4_674 5_454 ?
O006 Pb01 Ba03 46.7(3) 4_674 6_654 ?
O006 Pb01 Ba03 55.4(3) 4_674 4_674 ?
O006 Pb01 Ba03 46.7(3) 6_654 5_454 ?
O006 Pb01 Ba03 55.4(3) 6_654 6_654 ?
O006 Pb01 Ba03 46.7(3) 5_454 4_674 ?
O006 Pb01 Ba03 111.3(4) 6_654 4_674 ?
O006 Pb01 Ba03 111.3(4) 5_454 6_654 ?
O006 Pb01 Ba03 55.4(3) 5_454 5_454 ?
O006 Pb01 O006 79.7(7) 5_454 6_654 ?
O006 Pb01 O006 79.7(7) 4_674 6_654 ?
O006 Pb01 O006 79.7(7) 5_454 4_674 ?
O008 Pb01 Ba03 159.0(4) . 5_454 ?
O008 Pb01 Ba03 159.0(4) 2_665 6_654 ?
O008 Pb01 Ba03 96.6(3) 2_665 4_674 ?
O008 Pb01 Ba03 96.6(3) 3_565 5_454 ?
O008 Pb01 Ba03 83.3(3) . 4_674 ?
O008 Pb01 Ba03 96.6(3) . 6_654 ?
O008 Pb01 Ba03 159.0(4) 3_565 4_674 ?
O008 Pb01 Ba03 83.3(3) 2_665 5_454 ?
O008 Pb01 Ba03 83.3(3) 3_565 6_654 ?
O008 Pb01 O006 88.5(6) 2_665 5_454 ?
O008 Pb01 O006 125.7(4) 2_665 6_654 ?
O008 Pb01 O006 88.5(6) . 4_674 ?
O008 Pb01 O006 125.7(4) . 5_454 ?
O008 Pb01 O006 149.8(4) 2_665 4_674 ?
O008 Pb01 O006 149.8(4) 3_565 5_454 ?
O008 Pb01 O006 125.7(4) 3_565 4_674 ?
O008 Pb01 O006 88.5(6) 3_565 6_654 ?
O008 Pb01 O006 149.8(4) . 6_654 ?
O008 Pb01 O008 75.9(6) 2_665 . ?
O008 Pb01 O008 75.9(6) . 3_565 ?
O008 Pb01 O008 75.9(6) 2_665 3_565 ?
Ba03 Pb02 Ba03 101.79(5) 4_675 6_655 ?
Ba03 Pb02 Ba03 101.79(5) 4_675 5_455 ?
Ba03 Pb02 Ba03 101.79(5) 5_455 6_655 ?
O008 Pb02 Ba03 157.7(4) 3_565 4_675 ?
O008 Pb02 Ba03 97.6(3) 2_665 4_675 ?
O008 Pb02 Ba03 97.6(3) . 6_655 ?
O008 Pb02 Ba03 84.8(4) 2_665 5_455 ?
O008 Pb02 Ba03 157.7(4) 2_665 6_655 ?
O008 Pb02 Ba03 84.8(4) 3_565 6_655 ?
O008 Pb02 Ba03 84.8(4) . 4_675 ?
O008 Pb02 Ba03 97.6(3) 3_565 5_455 ?
O008 Pb02 Ba03 157.7(4) . 5_455 ?
O008 Pb02 O008 73.2(7) 2_665 3_565 ?
O008 Pb02 O008 73.2(7) 2_665 . ?
O008 Pb02 O008 73.2(7) . 3_565 ?
P004 Ba03 Pb01 137.19(16) 3_565 4_675 ?
P004 Ba03 Pb01 59.25(12) . 4_675 ?
P004 Ba03 Pb01 58.87(12) 2_775 4_675 ?
P004 Ba03 P004 89.58(13) 3_565 . ?
P004 Ba03 P004 110.17(12) . 2_775 ?
P004 Ba03 P004 160.25(9) 3_565 2_775 ?
Cl05 Ba03 Pb01 103.7(2) 4_775 4_675 ?
Cl05 Ba03 Pb01 138.31(3) . 4_675 ?
Cl05 Ba03 P004 84.34(13) . 3_565 ?
Cl05 Ba03 P004 143.2(4) . . ?
Cl05 Ba03 P004 79.65(12) 4_775 2_775 ?
Cl05 Ba03 P004 79.82(12) . 2_775 ?
Cl05 Ba03 P004 84.22(13) 4_775 3_565 ?
Cl05 Ba03 P004 143.9(4) 4_775 . ?
Cl05 Ba03 Cl05 71.526(19) 4_775 . ?
O006 Ba03 Pb01 38.3(3) 2_775 4_675 ?
O006 Ba03 P004 86.0(2) 2_775 . ?
O006 Ba03 P004 24.3(2) 2_775 2_775 ?
O006 Ba03 P004 175.2(3) 2_775 3_565 ?
O006 Ba03 Cl05 100.3(3) 2_775 . ?
O006 Ba03 Cl05 98.3(4) 2_775 4_775 ?
O007 Ba03 Pb01 117.6(3) 3_565 4_675 ?
O007 Ba03 Pb01 95.4(4) 4_674 4_675 ?
O007 Ba03 P004 145.8(4) 3_565 2_775 ?
O007 Ba03 P004 27.3(3) 3_565 3_565 ?
O007 Ba03 P004 77.5(4) 4_674 2_775 ?
O007 Ba03 P004 107.5(4) 4_674 3_565 ?
O007 Ba03 P004 79.2(5) 4_674 . ?
O007 Ba03 P004 91.1(4) 3_565 . ?
O007 Ba03 Cl05 99.3(4) 3_565 . ?
O007 Ba03 Cl05 68.3(5) 4_674 . ?
O007 Ba03 Cl05 136.5(5) 4_674 4_775 ?
O007 Ba03 Cl05 67.9(4) 3_565 4_775 ?
O007 Ba03 O006 73.5(6) 4_674 2_775 ?
O007 Ba03 O006 150.8(6) 3_565 2_775 ?
O007 Ba03 O007 134.4(5) 4_674 3_565 ?
O007 Ba03 O009 140.8(7) 4_674 4_675 ?
O007 Ba03 O009 83.5(8) 4_674 3_565 ?
O007 Ba03 O009 52.4(5) 3_565 3_565 ?
O008 Ba03 Pb01 78.8(4) . 4_675 ?
O008 Ba03 P004 21.5(3) . . ?
O008 Ba03 P004 131.6(3) . 2_775 ?
O008 Ba03 P004 68.2(3) . 3_565 ?
O008 Ba03 Cl05 136.7(5) . 4_775 ?
O008 Ba03 Cl05 133.8(5) . . ?
O008 Ba03 O006 107.4(3) . 2_775 ?
O008 Ba03 O007 84.9(6) . 4_674 ?
O008 Ba03 O007 72.9(5) . 3_565 ?
O008 Ba03 O009 73.1(8) . 3_565 ?
O008 Ba03 O009 85.6(8) . 4_675 ?
O009 Ba03 Pb01 151.9(7) 3_565 4_675 ?
O009 Ba03 Pb01 45.4(8) 4_675 4_675 ?
O009 Ba03 P004 80.9(7) 4_675 2_775 ?
O009 Ba03 P004 78.2(7) 4_675 . ?
O009 Ba03 P004 25.3(6) 3_565 3_565 ?
O009 Ba03 P004 103.9(8) 4_675 3_565 ?
O009 Ba03 P004 93.1(7) 3_565 . ?
O009 Ba03 P004 146.2(6) 3_565 2_775 ?
O009 Ba03 Cl05 69.0(8) 4_675 4_775 ?
O009 Ba03 Cl05 96.0(8) 3_565 4_775 ?
O009 Ba03 Cl05 67.2(6) 3_565 . ?
O009 Ba03 Cl05 138.5(7) 4_675 . ?
O009 Ba03 O006 73.4(8) 4_675 2_775 ?
O009 Ba03 O006 156.8(7) 3_565 2_775 ?
O009 Ba03 O007 77.6(9) 4_675 3_565 ?
O009 Ba03 O009 129.2(10) 4_675 3_565 ?
O006 P004 O007 110.3(10) . . ?
O006 P004 O008 110.5(8) . . ?
O008 P004 O007 108.3(12) . . ?
O009 P004 O006 111.7(15) . . ?
O009 P004 O007 108.7(12) . . ?
O009 P004 O008 107.2(18) . . ?
Ba03 Cl05 Ba03 90.705(15) 6_654 2_765 ?
Ba03 Cl05 Ba03 90.705(15) 4_774 3_675 ?
Ba03 Cl05 Ba03 88.7(4) 3_675 2_765 ?
Ba03 Cl05 Ba03 90.705(15) 4_774 2_765 ?
Ba03 Cl05 Ba03 89.8(4) 6_654 5_564 ?
Ba03 Cl05 Ba03 90.705(15) 5_564 3_675 ?
Ba03 Cl05 Ba03 89.8(4) 6_654 4_774 ?
Ba03 Cl05 Ba03 88.7(4) . 3_675 ?
Ba03 Cl05 Ba03 89.8(4) 5_564 4_774 ?
Ba03 Cl05 Ba03 179.2(6) 5_564 2_765 ?
Ba03 Cl05 Ba03 90.705(15) 5_564 . ?
Ba03 Cl05 Ba03 88.7(4) . 2_765 ?
Ba03 Cl05 Ba03 179.2(6) 4_774 . ?
Ba03 Cl05 Ba03 179.2(6) 6_654 3_675 ?
Ba03 Cl05 Ba03 90.706(15) 6_654 . ?
Pb01 O006 Ba03 95.0(4) 4_675 3_575 ?
P004 O006 Pb01 139.0(12) . 4_675 ?
P004 O006 Ba03 99.3(7) . 3_575 ?
Ba03 O007 Ba03 115.1(6) 4_675 2_665 ?
P004 O007 Ba03 140.9(10) . 4_675 ?
P004 O007 Ba03 99.1(8) . 2_665 ?
Pb01 O008 Pb02 91.3(4) . . ?
Ba03 O008 Pb01 114.9(7) . . ?
Ba03 O008 Pb02 111.9(7) . . ?
P004 O008 Pb01 108.4(9) . . ?
P004 O008 Pb02 104.2(9) . . ?
P004 O008 Ba03 121.5(7) . . ?
Ba03 O009 Ba03 111.6(8) 4_674 2_665 ?
P004 O009 Ba03 98.7(16) . 2_665 ?
P004 O009 Ba03 147.9(18) . 4_674 ?

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
O006 P004 O007 Ba03 132.8(9) . . . 2_665 ?
O006 P004 O007 Ba03 -19(2) . . . 4_675 ?
O006 P004 O008 Pb01 -136.0(9) . . . . ?
O006 P004 O008 Pb02 127.8(9) . . . . ?
O006 P004 O008 Ba03 0.5(18) . . . . ?
O006 P004 O009 Ba03 -131.7(9) . . . 2_665 ?
O006 P004 O009 Ba03 29(5) . . . 4_674 ?
O007 P004 O006 Pb01 44.9(17) . . . 4_675 ?
O007 P004 O006 Ba03 -64.1(11) . . . 3_575 ?
O007 P004 O008 Pb01 103.1(11) . . . . ?
O007 P004 O008 Pb02 6.8(12) . . . . ?
O007 P004 O008 Ba03 -120.4(11) . . . . ?
O007 P004 O009 Ba03 151(4) . . . 4_674 ?
O007 P004 O009 Ba03 -9.7(12) . . . 2_665 ?
O008 P004 O006 Pb01 -74.8(17) . . . 4_675 ?
O008 P004 O006 Ba03 176.2(11) . . . 3_575 ?
O008 P004 O007 Ba03 -106.1(10) . . . 2_665 ?
O008 P004 O007 Ba03 102.4(17) . . . 4_675 ?
O008 P004 O009 Ba03 107.1(12) . . . 2_665 ?
O008 P004 O009 Ba03 -92(4) . . . 4_674 ?
O009 P004 O006 Pb01 166(2) . . . 4_675 ?
O009 P004 O006 Ba03 57.0(17) . . . 3_575 ?
O009 P004 O007 Ba03 10.0(12) . . . 2_665 ?
O009 P004 O007 Ba03 -142(3) . . . 4_675 ?
O009 P004 O008 Pb01 -14.1(17) . . . . ?
O009 P004 O008 Pb02 -110.3(16) . . . . ?
O009 P004 O008 Ba03 122.4(16) . . . . ?

_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 1.934
_oxdiff_exptl_absorpt_empirical_full_min 0.606
# start Validation Reply Form
_vrf_PLAT973_340kbppo            
;
PROBLEM: Check Calcd Positive Resid. Density on      Ba03       3.02 eA-3  
RESPONSE: Test for large positive density on metal atom
;
_vrf_PLAT241_340kbppo            
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of       O009 Check 
RESPONSE: Test for unusually high U(eq) as compared with bonded neighbors
;
_vrf_PLAT987_340kbppo            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_300kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360716'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1911(6)
_cell_length_b                   10.1911(6)
_cell_length_c                   7.5177(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     676.17(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1842
_cell_measurement_temperature    299.96(10)
_cell_measurement_theta_max      32.5210
_cell_measurement_theta_min      3.5020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0479
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4043
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.694
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.96(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00 -42.00   0.50    0.15    --  -14.53 178.00  60.00   68
  2  ω    -32.00  30.00   0.50    0.15    --  -14.53  77.00 114.00  124
  3  ω    -83.00 -43.00   0.50    0.15    --  -14.53-178.00-180.00   80
  4  ω    -67.00 -39.00   0.50    0.15    --  -14.53-178.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296647000
_diffrn_orient_matrix_UB_12      0.0680361000
_diffrn_orient_matrix_UB_13      -0.0497486000
_diffrn_orient_matrix_UB_21      -0.0604522000
_diffrn_orient_matrix_UB_22      -0.0363052000
_diffrn_orient_matrix_UB_23      -0.0616058000
_diffrn_orient_matrix_UB_31      -0.0438393000
_diffrn_orient_matrix_UB_32      0.0225151000
_diffrn_orient_matrix_UB_33      0.0513668000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.691
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.705
_reflns_number_gt                993
_reflns_number_total             1454
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.074
_refine_diff_density_min         -2.663
_refine_diff_density_rms         0.449
_refine_ls_abs_structure_details 
;
 Flack x determined using 333 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.32(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1454
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      0.951
_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)+(0.0613P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1156
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O008) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O009) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
2. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.333333 0.666667 0.24942(12) 0.0208(8) Uani 0.8 3 d S T P . .
Pb02 Pb 0.333333 0.666667 0.74994(15) 0.0215(8) Uani 0.8 3 d S T P . .
Ba03 Ba 0.25951(8) 0.25250(9) 0.5001(5) 0.0187(2) Uani 1 1 d . . . . .
Cl04 Cl 1.000000 1.000000 0.250(2) 0.0204(11) Uani 1 3 d S T P . .
P005 P 0.5896(4) 0.6262(4) 0.5001(16) 0.0184(7) Uani 1 1 d . . . . .
O006 O 0.6459(15) 0.5121(15) 0.511(3) 0.038(3) Uani 1 1 d . . . . .
O007 O 0.639(4) 0.723(3) 0.669(3) 0.060(8) Uani 1 1 d . . . . .
O008 O 0.642(2) 0.732(2) 0.336(2) 0.023(4) Uani 1 1 d . U . . .
O009 O 0.4136(11) 0.5398(12) 0.495(4) 0.033(3) 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
Pb01 Ba03 4.2415(19) 4_664 ?
Pb01 Ba03 4.2414(19) 6_554 ?
Pb01 Ba03 4.2414(19) 5_564 ?
Pb01 O006 2.640(19) 5_564 ?
Pb01 O006 2.640(19) 6_554 ?
Pb01 O006 2.640(19) 4_664 ?
Pb01 O009 2.61(2) . ?
Pb01 O009 2.61(2) 3_565 ?
Pb01 O009 2.61(2) 2_665 ?
Pb02 Ba03 4.2444(19) 5_565 ?
Pb02 Ba03 4.2445(19) 4_665 ?
Pb02 Ba03 4.2444(19) 6 ?
Pb02 O006 2.76(2) 6 ?
Pb02 O006 2.76(2) 5_565 ?
Pb02 O006 2.76(2) 4_665 ?
Pb02 O009 2.66(2) 3_565 ?
Pb02 O009 2.66(2) 2_665 ?
Pb02 O009 2.66(2) . ?
Ba03 Cl04 3.215(12) 4_665 ?
Ba03 Cl04 3.217(12) 1_445 ?
Ba03 P005 3.670(4) 2_655 ?
Ba03 P005 3.606(4) . ?
Ba03 P005 3.377(4) 3_565 ?
Ba03 O006 3.115(14) 2_655 ?
Ba03 O007 2.66(2) 4_664 ?
Ba03 O007 2.83(3) 3_565 ?
Ba03 O008 2.74(2) 3_565 ?
Ba03 O008 2.694(17) 4_665 ?
Ba03 O009 2.538(11) . ?
P005 O006 1.534(11) . ?
P005 O007 1.53(2) . ?
P005 O008 1.543(19) . ?
P005 O009 1.554(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
Ba03 Pb01 Ba03 101.95(6) 6_554 4_664 ?
Ba03 Pb01 Ba03 101.96(6) 5_564 6_554 ?
Ba03 Pb01 Ba03 101.96(6) 5_564 4_664 ?
O006 Pb01 Ba03 54.9(3) 6_554 6_554 ?
O006 Pb01 Ba03 110.8(4) 6_554 4_664 ?
O006 Pb01 Ba03 54.9(3) 5_564 5_564 ?
O006 Pb01 Ba03 47.1(3) 5_564 4_664 ?
O006 Pb01 Ba03 110.8(4) 4_664 5_564 ?
O006 Pb01 Ba03 47.1(3) 6_554 5_564 ?
O006 Pb01 Ba03 110.8(4) 5_564 6_554 ?
O006 Pb01 Ba03 47.1(3) 4_664 6_554 ?
O006 Pb01 Ba03 54.9(3) 4_664 4_664 ?
O006 Pb01 O006 78.9(7) 6_554 4_664 ?
O006 Pb01 O006 78.9(7) 6_554 5_564 ?
O006 Pb01 O006 78.9(7) 5_564 4_664 ?
O009 Pb01 Ba03 158.9(5) 2_665 6_554 ?
O009 Pb01 Ba03 83.7(4) . 4_664 ?
O009 Pb01 Ba03 96.6(4) 3_565 5_564 ?
O009 Pb01 Ba03 96.6(4) . 6_554 ?
O009 Pb01 Ba03 83.7(4) 2_665 5_564 ?
O009 Pb01 Ba03 96.6(4) 2_665 4_664 ?
O009 Pb01 Ba03 158.9(5) . 5_564 ?
O009 Pb01 Ba03 83.7(4) 3_565 6_554 ?
O009 Pb01 Ba03 158.9(5) 3_565 4_664 ?
O009 Pb01 O006 149.4(4) 3_565 5_564 ?
O009 Pb01 O006 89.2(7) 2_665 5_564 ?
O009 Pb01 O006 149.4(4) 2_665 4_664 ?
O009 Pb01 O006 89.2(7) . 4_664 ?
O009 Pb01 O006 126.6(4) . 5_564 ?
O009 Pb01 O006 126.6(4) 3_565 4_664 ?
O009 Pb01 O006 126.6(4) 2_665 6_554 ?
O009 Pb01 O006 89.2(7) 3_565 6_554 ?
O009 Pb01 O006 149.4(4) . 6_554 ?
O009 Pb01 O009 75.4(8) 3_565 2_665 ?
O009 Pb01 O009 75.4(8) 2_665 . ?
O009 Pb01 O009 75.4(8) 3_565 . ?
Ba03 Pb02 Ba03 101.86(6) 6 4_665 ?
Ba03 Pb02 Ba03 101.86(6) 5_565 6 ?
Ba03 Pb02 Ba03 101.86(6) 5_565 4_665 ?
O006 Pb02 Ba03 54.7(3) 4_665 4_665 ?
O006 Pb02 Ba03 108.2(4) 6 4_665 ?
O006 Pb02 Ba03 108.2(4) 4_665 5_565 ?
O006 Pb02 Ba03 108.2(4) 5_565 6 ?
O006 Pb02 Ba03 47.2(3) 5_565 4_665 ?
O006 Pb02 Ba03 47.2(3) 4_665 6 ?
O006 Pb02 Ba03 54.7(3) 5_565 5_565 ?
O006 Pb02 Ba03 54.7(3) 6 6 ?
O006 Pb02 Ba03 47.2(3) 6 5_565 ?
O006 Pb02 O006 75.0(6) 6 4_665 ?
O006 Pb02 O006 75.0(6) 6 5_565 ?
O006 Pb02 O006 75.0(6) 5_565 4_665 ?
O009 Pb02 Ba03 158.1(4) 2_665 6 ?
O009 Pb02 Ba03 158.1(4) 3_565 4_665 ?
O009 Pb02 Ba03 84.5(4) . 4_665 ?
O009 Pb02 Ba03 97.2(3) . 6 ?
O009 Pb02 Ba03 97.2(3) 2_665 4_665 ?
O009 Pb02 Ba03 84.5(4) 2_665 5_565 ?
O009 Pb02 Ba03 84.5(4) 3_565 6 ?
O009 Pb02 Ba03 158.1(4) . 5_565 ?
O009 Pb02 Ba03 97.2(3) 3_565 5_565 ?
O009 Pb02 O006 150.5(3) . 6 ?
O009 Pb02 O006 92.7(6) . 4_665 ?
O009 Pb02 O006 128.4(5) 3_565 4_665 ?
O009 Pb02 O006 150.5(3) 3_565 5_565 ?
O009 Pb02 O006 128.4(5) 2_665 6 ?
O009 Pb02 O006 92.7(6) 3_565 6 ?
O009 Pb02 O006 150.5(3) 2_665 4_665 ?
O009 Pb02 O006 92.7(6) 2_665 5_565 ?
O009 Pb02 O006 128.4(5) . 5_565 ?
O009 Pb02 O009 73.8(7) 2_665 . ?
O009 Pb02 O009 73.8(7) 3_565 . ?
O009 Pb02 O009 73.8(7) 3_565 2_665 ?
Cl04 Ba03 Pb01 138.32(3) 1_445 4_665 ?
Cl04 Ba03 Pb01 103.3(2) 4_665 4_665 ?
Cl04 Ba03 Cl04 71.519(17) 4_665 1_445 ?
Cl04 Ba03 P005 79.73(12) 4_665 2_655 ?
Cl04 Ba03 P005 79.74(12) 1_445 2_655 ?
Cl04 Ba03 P005 143.6(4) 4_665 . ?
Cl04 Ba03 P005 84.33(13) 4_665 3_565 ?
Cl04 Ba03 P005 84.34(13) 1_445 3_565 ?
Cl04 Ba03 P005 143.5(4) 1_445 . ?
P005 Ba03 Pb01 137.16(16) 3_565 4_665 ?
P005 Ba03 Pb01 58.91(12) 2_655 4_665 ?
P005 Ba03 Pb01 59.31(11) . 4_665 ?
P005 Ba03 P005 160.33(8) 3_565 2_655 ?
P005 Ba03 P005 89.50(12) 3_565 . ?
P005 Ba03 P005 110.17(11) . 2_655 ?
O006 Ba03 Pb01 38.3(3) 2_655 4_665 ?
O006 Ba03 Cl04 100.3(3) 2_655 1_445 ?
O006 Ba03 Cl04 98.6(3) 2_655 4_665 ?
O006 Ba03 P005 175.1(3) 2_655 3_565 ?
O006 Ba03 P005 85.8(2) 2_655 . ?
O006 Ba03 P005 24.4(2) 2_655 2_655 ?
O007 Ba03 Pb01 118.4(6) 3_565 4_665 ?
O007 Ba03 Pb01 95.8(7) 4_664 4_665 ?
O007 Ba03 Cl04 69.7(8) 4_664 1_445 ?
O007 Ba03 Cl04 98.3(7) 3_565 1_445 ?
O007 Ba03 Cl04 138.4(7) 4_664 4_665 ?
O007 Ba03 Cl04 67.8(6) 3_565 4_665 ?
O007 Ba03 P005 106.0(7) 4_664 3_565 ?
O007 Ba03 P005 77.7(7) 4_664 . ?
O007 Ba03 P005 26.6(5) 3_565 3_565 ?
O007 Ba03 P005 79.3(6) 4_664 2_655 ?
O007 Ba03 P005 146.1(5) 3_565 2_655 ?
O007 Ba03 P005 91.6(7) 3_565 . ?
O007 Ba03 O006 151.9(7) 3_565 2_655 ?
O007 Ba03 O006 74.5(8) 4_664 2_655 ?
O007 Ba03 O007 132.2(8) 4_664 3_565 ?
O007 Ba03 O008 80.3(9) 4_664 3_565 ?
O007 Ba03 O008 139.3(5) 4_664 4_665 ?
O008 Ba03 Pb01 150.4(4) 3_565 4_665 ?
O008 Ba03 Pb01 43.5(4) 4_665 4_665 ?
O008 Ba03 Cl04 98.5(4) 3_565 4_665 ?
O008 Ba03 Cl04 68.5(5) 4_665 4_665 ?
O008 Ba03 Cl04 67.9(4) 3_565 1_445 ?
O008 Ba03 Cl04 136.8(5) 4_665 1_445 ?
O008 Ba03 P005 26.7(4) 3_565 3_565 ?
O008 Ba03 P005 146.1(4) 3_565 2_655 ?
O008 Ba03 P005 106.9(5) 4_665 3_565 ?
O008 Ba03 P005 91.4(4) 3_565 . ?
O008 Ba03 P005 77.9(5) 4_665 2_655 ?
O008 Ba03 P005 79.2(5) 4_665 . ?
O008 Ba03 O006 154.7(6) 3_565 2_655 ?
O008 Ba03 O006 70.8(6) 4_665 2_655 ?
O008 Ba03 O007 81.2(8) 4_665 3_565 ?
O008 Ba03 O007 53.2(3) 3_565 3_565 ?
O008 Ba03 O008 133.4(6) 4_665 3_565 ?
O009 Ba03 Pb01 78.6(4) . 4_665 ?
O009 Ba03 Cl04 135.9(6) . 4_665 ?
O009 Ba03 Cl04 134.5(6) . 1_445 ?
O009 Ba03 P005 68.0(2) . 3_565 ?
O009 Ba03 P005 21.5(3) . . ?
O009 Ba03 P005 131.7(2) . 2_655 ?
O009 Ba03 O006 107.3(3) . 2_655 ?
O009 Ba03 O007 72.8(7) . 3_565 ?
O009 Ba03 O007 83.7(9) . 4_664 ?
O009 Ba03 O008 71.9(5) . 3_565 ?
O009 Ba03 O008 87.0(8) . 4_665 ?
Ba03 Cl04 Ba03 89.3(4) 6_664 4_664 ?
Ba03 Cl04 Ba03 89.3(4) 1_665 2_665 ?
Ba03 Cl04 Ba03 90.703(12) 6_664 2_665 ?
Ba03 Cl04 Ba03 179.9(6) 5_664 2_665 ?
Ba03 Cl04 Ba03 90.703(12) 5_664 1_665 ?
Ba03 Cl04 Ba03 179.9(6) 6_664 3_665 ?
Ba03 Cl04 Ba03 89.3(4) 3_665 1_665 ?
Ba03 Cl04 Ba03 90.702(12) 4_664 3_665 ?
Ba03 Cl04 Ba03 90.703(12) 4_664 2_665 ?
Ba03 Cl04 Ba03 90.703(12) 5_664 3_665 ?
Ba03 Cl04 Ba03 89.3(4) 3_665 2_665 ?
Ba03 Cl04 Ba03 90.702(12) 6_664 1_665 ?
Ba03 Cl04 Ba03 179.9(6) 4_664 1_665 ?
Ba03 Cl04 Ba03 89.3(4) 6_664 5_664 ?
Ba03 Cl04 Ba03 89.3(4) 4_664 5_664 ?
O006 P005 O008 116.0(12) . . ?
O006 P005 O009 109.6(7) . . ?
O007 P005 O006 108.3(14) . . ?
O007 P005 O008 109.1(9) . . ?
O007 P005 O009 107.6(17) . . ?
O008 P005 O009 105.9(12) . . ?
Pb01 O006 Pb02 88.2(3) 4_665 4_664 ?
Pb01 O006 Ba03 94.6(4) 4_665 3_665 ?
Pb02 O006 Ba03 92.4(5) 4_664 3_665 ?
P005 O006 Pb01 138.4(13) . 4_665 ?
P005 O006 Pb02 130.2(11) . 4_664 ?
P005 O006 Ba03 98.5(6) . 3_665 ?
Ba03 O007 Ba03 112.8(8) 4_665 2_665 ?
P005 O007 Ba03 145.9(16) . 4_665 ?
P005 O007 Ba03 96.9(14) . 2_665 ?
Ba03 O008 Ba03 114.5(7) 4_664 2_665 ?
P005 O008 Ba03 100.1(8) . 2_665 ?
P005 O008 Ba03 141.2(12) . 4_664 ?
Pb01 O009 Pb02 91.2(3) . . ?
Ba03 O009 Pb01 114.5(8) . . ?
Ba03 O009 Pb02 112.8(7) . . ?
P005 O009 Pb01 107.1(9) . . ?
P005 O009 Pb02 104.9(11) . . ?
P005 O009 Ba03 121.7(6) . . ?

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
O006 P005 O007 Ba03 -17(4) . . . 4_665 ?
O006 P005 O007 Ba03 134.4(9) . . . 2_665 ?
O006 P005 O008 Ba03 -130.1(8) . . . 2_665 ?
O006 P005 O008 Ba03 23(2) . . . 4_664 ?
O006 P005 O009 Pb01 -135.5(10) . . . . ?
O006 P005 O009 Pb02 128.6(10) . . . . ?
O006 P005 O009 Ba03 -1(2) . . . . ?
O007 P005 O006 Pb01 41.7(18) . . . 4_665 ?
O007 P005 O006 Pb02 -165.6(16) . . . 4_664 ?
O007 P005 O006 Ba03 -65.2(15) . . . 3_665 ?
O007 P005 O008 Ba03 -7.6(9) . . . 2_665 ?
O007 P005 O008 Ba03 146(2) . . . 4_664 ?
O007 P005 O009 Pb01 107.0(15) . . . . ?
O007 P005 O009 Pb02 11.0(15) . . . . ?
O007 P005 O009 Ba03 -118.4(17) . . . . ?
O008 P005 O006 Pb01 164.7(11) . . . 4_665 ?
O008 P005 O006 Pb02 -42.6(14) . . . 4_664 ?
O008 P005 O006 Ba03 57.8(11) . . . 3_665 ?
O008 P005 O007 Ba03 -144(3) . . . 4_665 ?
O008 P005 O007 Ba03 7.3(9) . . . 2_665 ?
O008 P005 O009 Pb01 -9.6(14) . . . . ?
O008 P005 O009 Pb02 -105.6(12) . . . . ?
O008 P005 O009 Ba03 125.0(14) . . . . ?
O009 P005 O006 Pb01 -75.4(17) . . . 4_665 ?
O009 P005 O006 Pb02 77.2(16) . . . 4_664 ?
O009 P005 O006 Ba03 177.7(13) . . . 3_665 ?
O009 P005 O007 Ba03 102(3) . . . 4_665 ?
O009 P005 O007 Ba03 -107.2(11) . . . 2_665 ?
O009 P005 O008 Ba03 108.0(10) . . . 2_665 ?
O009 P005 O008 Ba03 -98.5(17) . . . 4_664 ?

_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 2.003
_oxdiff_exptl_absorpt_empirical_full_min 0.764
# start Validation Reply Form
_vrf_PLAT971_300kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.52Ang From Ba03            3.56 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT213_300kbppo            
;
PROBLEM: Atom O009            has ADP max/min Ratio .....        4.1 prolat
RESPONSE: Test ratio adp max/min in main residue(s)
;
_vrf_PLAT987_300kbppo            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
####################################################################### 
# 
# 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_320kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360717'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1887(6)
_cell_length_b                   10.1887(6)
_cell_length_c                   7.5141(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     675.53(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1891
_cell_measurement_temperature    320.02(10)
_cell_measurement_theta_max      32.2040
_cell_measurement_theta_min      2.3470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.099
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0771
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4049
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.584
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      320.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  58.00   0.50    0.16    --  -14.37  80.00   0.00  136
  2  ω    -65.00 -40.00   0.50    0.16    --  -14.37 178.00-150.00   50
  3  ω    -80.00 -43.00   0.50    0.16    --  -14.37-178.00-180.00   74
  4  ω    -82.00 -48.00   0.50    0.16    --  -14.37-178.00   0.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0676704000
_diffrn_orient_matrix_UB_12      -0.0350604000
_diffrn_orient_matrix_UB_13      -0.0508762000
_diffrn_orient_matrix_UB_21      0.0344506000
_diffrn_orient_matrix_UB_22      -0.0261202000
_diffrn_orient_matrix_UB_23      -0.0617008000
_diffrn_orient_matrix_UB_31      -0.0259389000
_diffrn_orient_matrix_UB_32      -0.0674572000
_diffrn_orient_matrix_UB_33      0.0504172000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.849
_reflns_Friedel_fraction_max     0.674
_reflns_number_gt                967
_reflns_number_total             1431
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         5.766
_refine_diff_density_min         -3.440
_refine_diff_density_rms         0.588
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0841P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1427
_refine_ls_wR_factor_ref         0.1522
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.62(8)
 0.38(8)
2. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.666667 0.333333 0.7510(3) 0.0216(8) Uani 0.8 3 d S T P . .
Pb02 Pb 0.666667 0.333333 0.25021(8) 0.0179(7) Uani 0.8 3 d S T P . .
Ba03 Ba 0.25261(11) -0.00676(11) 0.4996(15) 0.0172(3) Uani 1 1 d . . . . .
Cl04 Cl 0.000000 0.000000 0.753(7) 0.0185(15) Uani 1 3 d S T P . .
P005 P 0.6268(5) 0.0374(5) 0.500(3) 0.0165(9) Uani 1 1 d . . . . .
O006 O 0.733(2) 0.0953(17) 0.333(2) 0.008(3) Uani 1 1 d . . . . .
O007 O 0.515(2) -0.1330(16) 0.488(5) 0.038(5) Uani 1 1 d . . . . .
O008 O 0.5382(15) 0.1247(16) 0.515(5) 0.027(4) Uani 1 1 d . . . . .
O009 O 0.728(4) 0.063(4) 0.648(6) 0.085(14) 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
Pb01 Ba03 4.239(5) 6 ?
Pb01 Ba03 4.239(5) 5_665 ?
Pb01 Ba03 4.239(5) 4_655 ?
Pb01 O007 2.64(3) 4_655 ?
Pb01 O007 2.64(3) 5_665 ?
Pb01 O007 2.64(3) 6 ?
Pb01 O008 2.57(3) 3_665 ?
Pb01 O008 2.57(3) . ?
Pb01 O008 2.57(3) 2_655 ?
Pb02 Ba03 4.246(5) 4_654 ?
Pb02 Ba03 4.246(5) 5_664 ?
Pb02 Ba03 4.246(5) 6_554 ?
Pb02 O008 2.72(3) . ?
Pb02 O008 2.72(3) 2_655 ?
Pb02 O008 2.72(3) 3_665 ?
Ba03 Cl04 3.20(3) 4_554 ?
Ba03 Cl04 3.23(3) . ?
Ba03 P005 3.675(5) 2_545 ?
Ba03 P005 3.608(5) . ?
Ba03 P005 3.369(5) 3_665 ?
Ba03 O006 2.692(18) 4_655 ?
Ba03 O006 2.733(17) 3_665 ?
Ba03 O007 3.10(2) 2_545 ?
Ba03 O008 2.525(13) . ?
Ba03 O009 2.77(4) 3_665 ?
Ba03 O009 2.73(4) 4_654 ?
P005 O006 1.56(2) . ?
P005 O007 1.530(15) . ?
P005 O008 1.557(15) . ?
P005 O009 1.45(4) . ?

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
Ba03 Pb01 Ba03 102.05(17) 5_665 6 ?
Ba03 Pb01 Ba03 102.05(17) 4_655 6 ?
Ba03 Pb01 Ba03 102.05(17) 4_655 5_665 ?
O007 Pb01 Ba03 111.3(7) 4_655 5_665 ?
O007 Pb01 Ba03 46.7(4) 4_655 6 ?
O007 Pb01 Ba03 55.4(4) 4_655 4_655 ?
O007 Pb01 Ba03 46.7(4) 6 5_665 ?
O007 Pb01 Ba03 55.4(4) 6 6 ?
O007 Pb01 Ba03 46.7(4) 5_665 4_655 ?
O007 Pb01 Ba03 111.3(7) 6 4_655 ?
O007 Pb01 Ba03 111.3(7) 5_665 6 ?
O007 Pb01 Ba03 55.4(4) 5_665 5_665 ?
O007 Pb01 O007 79.5(11) 5_665 6 ?
O007 Pb01 O007 79.5(11) 4_655 6 ?
O007 Pb01 O007 79.5(11) 5_665 4_655 ?
O008 Pb01 Ba03 82.7(5) 2_655 5_665 ?
O008 Pb01 Ba03 95.7(5) . 6 ?
O008 Pb01 Ba03 82.7(5) . 4_655 ?
O008 Pb01 Ba03 95.7(5) 3_665 5_665 ?
O008 Pb01 Ba03 95.7(5) 2_655 4_655 ?
O008 Pb01 Ba03 160.1(6) 2_655 6 ?
O008 Pb01 Ba03 160.1(6) 3_665 4_655 ?
O008 Pb01 Ba03 160.1(6) . 5_665 ?
O008 Pb01 Ba03 82.7(6) 3_665 6 ?
O008 Pb01 O007 125.6(6) . 5_665 ?
O008 Pb01 O007 149.2(5) . 6 ?
O008 Pb01 O007 149.2(5) 2_655 4_655 ?
O008 Pb01 O007 87.5(9) 2_655 5_665 ?
O008 Pb01 O007 87.5(9) . 4_655 ?
O008 Pb01 O007 149.2(6) 3_665 5_665 ?
O008 Pb01 O007 125.6(6) 3_665 4_655 ?
O008 Pb01 O007 87.5(8) 3_665 6 ?
O008 Pb01 O007 125.6(6) 2_655 6 ?
O008 Pb01 O008 77.5(11) . 2_655 ?
O008 Pb01 O008 77.5(11) 2_655 3_665 ?
O008 Pb01 O008 77.5(11) . 3_665 ?
Ba03 Pb02 Ba03 101.83(16) 4_654 6_554 ?
Ba03 Pb02 Ba03 101.83(16) 4_654 5_664 ?
Ba03 Pb02 Ba03 101.83(16) 5_664 6_554 ?
O008 Pb02 Ba03 157.4(6) 3_665 4_654 ?
O008 Pb02 Ba03 85.3(5) . 4_654 ?
O008 Pb02 Ba03 157.4(6) 2_655 6_554 ?
O008 Pb02 Ba03 157.4(6) . 5_664 ?
O008 Pb02 Ba03 97.5(4) . 6_554 ?
O008 Pb02 Ba03 85.3(5) 3_665 6_554 ?
O008 Pb02 Ba03 97.5(4) 2_655 4_654 ?
O008 Pb02 Ba03 97.5(4) 3_665 5_664 ?
O008 Pb02 Ba03 85.3(5) 2_655 5_664 ?
O008 Pb02 O008 72.5(10) . 3_665 ?
O008 Pb02 O008 72.5(10) . 2_655 ?
O008 Pb02 O008 72.5(10) 2_655 3_665 ?
Cl04 Ba03 Pb01 138.23(6) . 4_654 ?
Cl04 Ba03 Pb01 103.6(7) 4_554 4_654 ?
Cl04 Ba03 Cl04 71.51(2) 4_554 . ?
Cl04 Ba03 P005 84.40(19) 4_554 3_665 ?
Cl04 Ba03 P005 79.7(2) . 2_545 ?
Cl04 Ba03 P005 143.2(10) . . ?
Cl04 Ba03 P005 84.5(2) . 3_665 ?
Cl04 Ba03 P005 143.9(10) 4_554 . ?
Cl04 Ba03 P005 79.57(19) 4_554 2_545 ?
P005 Ba03 Pb01 59.35(17) . 4_654 ?
P005 Ba03 Pb01 137.2(3) 3_665 4_654 ?
P005 Ba03 Pb01 58.93(18) 2_545 4_654 ?
P005 Ba03 P005 110.33(13) . 2_545 ?
P005 Ba03 P005 160.31(10) 3_665 2_545 ?
P005 Ba03 P005 89.36(14) 3_665 . ?
O006 Ba03 Pb01 94.8(4) 4_655 4_654 ?
O006 Ba03 Pb01 117.3(4) 3_665 4_654 ?
O006 Ba03 Cl04 68.6(9) 4_655 . ?
O006 Ba03 Cl04 136.5(9) 4_655 4_554 ?
O006 Ba03 Cl04 68.6(5) 3_665 4_554 ?
O006 Ba03 Cl04 99.9(5) 3_665 . ?
O006 Ba03 P005 79.1(5) 4_655 . ?
O006 Ba03 P005 146.3(5) 3_665 2_545 ?
O006 Ba03 P005 76.9(4) 4_655 2_545 ?
O006 Ba03 P005 27.2(4) 3_665 3_665 ?
O006 Ba03 P005 108.1(5) 4_655 3_665 ?
O006 Ba03 P005 90.3(4) 3_665 . ?
O006 Ba03 O006 134.8(6) 4_655 3_665 ?
O006 Ba03 O007 72.6(8) 4_655 2_545 ?
O006 Ba03 O007 151.0(9) 3_665 2_545 ?
O006 Ba03 O009 85.9(10) 4_655 3_665 ?
O006 Ba03 O009 51.5(8) 3_665 3_665 ?
O006 Ba03 O009 143.9(9) 4_655 4_654 ?
O007 Ba03 Pb01 38.4(5) 2_545 4_654 ?
O007 Ba03 Cl04 98.3(5) 2_545 4_554 ?
O007 Ba03 Cl04 100.1(5) 2_545 . ?
O007 Ba03 P005 175.2(4) 2_545 3_665 ?
O007 Ba03 P005 86.1(3) 2_545 . ?
O007 Ba03 P005 24.3(3) 2_545 2_545 ?
O008 Ba03 Pb01 79.2(5) . 4_654 ?
O008 Ba03 Cl04 137.8(10) . 4_554 ?
O008 Ba03 Cl04 132.9(11) . . ?
O008 Ba03 P005 131.5(3) . 2_545 ?
O008 Ba03 P005 21.3(4) . . ?
O008 Ba03 P005 68.2(3) . 3_665 ?
O008 Ba03 O006 72.8(7) . 3_665 ?
O008 Ba03 O006 84.0(9) . 4_655 ?
O008 Ba03 O007 107.4(4) . 2_545 ?
O008 Ba03 O009 88.2(12) . 4_654 ?
O008 Ba03 O009 76.0(10) . 3_665 ?
O009 Ba03 Pb01 155.0(8) 3_665 4_654 ?
O009 Ba03 Pb01 49.1(10) 4_654 4_654 ?
O009 Ba03 Cl04 64.9(7) 3_665 . ?
O009 Ba03 Cl04 65.8(13) 4_654 4_554 ?
O009 Ba03 Cl04 135.9(12) 4_654 . ?
O009 Ba03 Cl04 92.7(11) 3_665 4_554 ?
O009 Ba03 P005 82.4(8) 4_654 2_545 ?
O009 Ba03 P005 96.5(9) 3_665 . ?
O009 Ba03 P005 80.9(10) 4_654 . ?
O009 Ba03 P005 144.3(8) 3_665 2_545 ?
O009 Ba03 P005 25.0(8) 3_665 3_665 ?
O009 Ba03 P005 101.4(8) 4_654 3_665 ?
O009 Ba03 O006 74.7(9) 4_654 3_665 ?
O009 Ba03 O007 157.6(11) 3_665 2_545 ?
O009 Ba03 O007 76.3(11) 4_654 2_545 ?
O009 Ba03 O009 126.1(14) 4_654 3_665 ?
Ba03 Cl04 Ba03 90.69(2) 4 3 ?
Ba03 Cl04 Ba03 88.8(12) 3 . ?
Ba03 Cl04 Ba03 90.69(2) 5 . ?
Ba03 Cl04 Ba03 90.69(2) 6 2 ?
Ba03 Cl04 Ba03 88.8(12) 2 . ?
Ba03 Cl04 Ba03 90.69(2) 4 2 ?
Ba03 Cl04 Ba03 179.2(17) 5 2 ?
Ba03 Cl04 Ba03 89.8(12) 6 4 ?
Ba03 Cl04 Ba03 90.69(2) 6 . ?
Ba03 Cl04 Ba03 89.8(12) 5 4 ?
Ba03 Cl04 Ba03 179.2(17) 4 . ?
Ba03 Cl04 Ba03 179.2(17) 6 3 ?
Ba03 Cl04 Ba03 90.69(2) 5 3 ?
Ba03 Cl04 Ba03 89.8(12) 6 5 ?
Ba03 Cl04 Ba03 88.8(12) 3 2 ?
O007 P005 O006 111.5(14) . . ?
O007 P005 O008 109.6(9) . . ?
O008 P005 O006 109.5(16) . . ?
O009 P005 O006 104.7(18) . . ?
O009 P005 O007 107.8(19) . . ?
O009 P005 O008 114(3) . . ?
Ba03 O006 Ba03 114.9(7) 4_654 2_655 ?
P005 O006 Ba03 99.7(8) . 2_655 ?
P005 O006 Ba03 139.5(9) . 4_654 ?
Pb01 O007 Ba03 94.9(6) 4_654 3_655 ?
P005 O007 Pb01 139(2) . 4_654 ?
P005 O007 Ba03 99.5(9) . 3_655 ?
Pb01 O008 Pb02 90.7(4) . . ?
Ba03 O008 Pb01 116.5(11) . . ?
Ba03 O008 Pb02 111.0(11) . . ?
P005 O008 Pb01 108.8(13) . . ?
P005 O008 Pb02 101.7(15) . . ?
P005 O008 Ba03 122.5(8) . . ?
Ba03 O009 Ba03 112.6(11) 4_655 2_655 ?
P005 O009 Ba03 101(2) . 2_655 ?
P005 O009 Ba03 146(3) . 4_655 ?

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
O006 P005 O007 Pb01 -45(2) . . . 4_654 ?
O006 P005 O007 Ba03 64.1(15) . . . 3_655 ?
O006 P005 O008 Pb01 -100.5(16) . . . . ?
O006 P005 O008 Pb02 -5.7(14) . . . . ?
O006 P005 O008 Ba03 118.7(18) . . . . ?
O006 P005 O009 Ba03 -169(4) . . . 4_655 ?
O006 P005 O009 Ba03 15.5(17) . . . 2_655 ?
O007 P005 O006 Ba03 -131.9(12) . . . 2_655 ?
O007 P005 O006 Ba03 17(2) . . . 4_654 ?
O007 P005 O008 Pb01 136.9(15) . . . . ?
O007 P005 O008 Pb02 -128.3(15) . . . . ?
O007 P005 O008 Ba03 -4(3) . . . . ?
O007 P005 O009 Ba03 134.3(13) . . . 2_655 ?
O007 P005 O009 Ba03 -50(5) . . . 4_655 ?
O008 P005 O006 Ba03 106.6(13) . . . 2_655 ?
O008 P005 O006 Ba03 -104.2(16) . . . 4_654 ?
O008 P005 O007 Pb01 77(3) . . . 4_654 ?
O008 P005 O007 Ba03 -174.5(17) . . . 3_655 ?
O008 P005 O009 Ba03 -104(2) . . . 2_655 ?
O008 P005 O009 Ba03 72(4) . . . 4_655 ?
O009 P005 O006 Ba03 -15.6(16) . . . 2_655 ?
O009 P005 O006 Ba03 134(2) . . . 4_654 ?
O009 P005 O007 Pb01 -159(3) . . . 4_654 ?
O009 P005 O007 Ba03 -50(3) . . . 3_655 ?
O009 P005 O008 Pb01 16(2) . . . . ?
O009 P005 O008 Pb02 111(2) . . . . ?
O009 P005 O008 Ba03 -125(2) . . . . ?

_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 2.662
_oxdiff_exptl_absorpt_empirical_full_min 0.557
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.62(8)
2 0.38(8)

# start Validation Reply Form
_vrf_PLAT971_320kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.69Ang From Ba03            5.13 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT973_320kbppo            
;
PROBLEM: Check Calcd Positive Resid. Density on      Ba03       4.10 eA-3  
RESPONSE: Test for large positive density on metal atom
;
_vrf_PLAT213_320kbppo            
;
PROBLEM: Atom O006            has ADP max/min Ratio .....        4.4 prolat
RESPONSE: Test ratio adp max/min in main residue(s)
;
_vrf_PLAT220_320kbppo            
;
PROBLEM: NonSolvent   Resd 1  O   Ueq(max)/Ueq(min) Range       10.0 Ratio 
RESPONSE: Test Ueq(max)/Ueq(Min) range for non-H atoms in non-solvent
;
_vrf_PLAT919_320kbppo            
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: Test for reflections effected by the beamstop
;
_vrf_PLAT972_320kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.64Ang From Pb02           -3.24 eA-3  
RESPONSE: Test for large negative calculated residual density
;
# end Validation Reply Form
####################################################################### 
# 
# 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_220kbppo
_database_code_depnum_ccdc_archive 'CCDC 2360715'
loop_
_audit_author_name
_audit_author_address
'awlks zhang'
;Chinese Univecity of Geoscience
China
;
_audit_update_record             
;
2024-06-05 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_audit_creation_date             2024-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba6 Cl2 O24 P6 Pb3.2'
_chemical_formula_sum            'Ba6 Cl2 O24 P6 Pb3.20'
_chemical_formula_weight         2127.77
_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
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pb Pb -3.3944 10.1111 '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           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'

_cell_length_a                   10.1757(6)
_cell_length_b                   10.1757(6)
_cell_length_c                   7.5036(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     672.87(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1792
_cell_measurement_temperature    219.99(10)
_cell_measurement_theta_max      32.5770
_cell_measurement_theta_min      3.5370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    5.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_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  0.0533
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3700
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.508
_diffrn_reflns_theta_min         2.311
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      219.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  18.00   0.50    0.15    --   12.34 -78.00 -12.00  150
  2  ω    -86.00 -48.00   0.50    0.15    --  -14.53-178.00  60.00   76
  3  ω    -77.00 -41.00   0.50    0.15    --  -14.53-178.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0274097000
_diffrn_orient_matrix_UB_12      -0.0396060000
_diffrn_orient_matrix_UB_13      0.0516452000
_diffrn_orient_matrix_UB_21      -0.0604765000
_diffrn_orient_matrix_UB_22      -0.0214404000
_diffrn_orient_matrix_UB_23      0.0613328000
_diffrn_orient_matrix_UB_31      -0.0454330000
_diffrn_orient_matrix_UB_32      -0.0667520000
_diffrn_orient_matrix_UB_33      -0.0501497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_full    0.951
_reflns_Friedel_fraction_max     0.702
_reflns_number_gt                995
_reflns_number_total             1439
_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       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.272
_refine_diff_density_min         -3.209
_refine_diff_density_rms         0.478
_refine_ls_abs_structure_details 
;
 Flack x determined using 331 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(8)
_refine_ls_extinction_coef       0.0003(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1439
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      0.946
_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)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1172
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O06) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
Uanis(O08) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.001
2. Others
 Fixed Sof: Pb01(0.26667) Pb02(0.26667)
;
_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
Pb01 Pb 0.666667 0.333333 0.25020(12) 0.0170(7) Uani 0.8 3 d S T P . .
Pb02 Pb 0.666667 0.333333 0.75089(16) 0.0179(7) Uani 0.8 3 d S T P . .
Ba03 Ba 0.74084(9) -0.00668(10) 0.5000(5) 0.0154(2) Uani 1 1 d . . . . .
Cl04 Cl 1.000000 0.000000 0.249(2) 0.0157(10) Uani 1 3 d S T P . .
P005 P 0.4106(4) 0.0371(4) 0.4986(16) 0.0157(7) Uani 1 1 d . . . . .
O06 O 0.361(2) 0.094(2) 0.3326(19) 0.013(3) Uani 1 1 d . U . . .
O007 O 0.3527(16) -0.1338(14) 0.484(3) 0.029(3) Uani 1 1 d . . . . .
O08 O 0.5876(12) 0.1264(13) 0.511(3) 0.022(2) Uani 1 1 d . U . . .
O1 O 0.354(3) 0.077(3) 0.661(3) 0.058(8) 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
Pb01 Ba03 4.2408(18) 4_654 ?
Pb01 Ba03 4.2408(18) 6_554 ?
Pb01 Ba03 4.2408(18) 5_664 ?
Pb01 O08 2.685(17) 2_655 ?
Pb01 O08 2.685(17) 3_665 ?
Pb01 O08 2.685(17) . ?
Pb02 Ba03 4.2372(18) 4_655 ?
Pb02 Ba03 4.2372(18) 5_665 ?
Pb02 Ba03 4.2372(18) 6 ?
Pb02 O007 2.612(17) 5_665 ?
Pb02 O007 2.612(17) 4_655 ?
Pb02 O007 2.612(17) 6 ?
Pb02 O08 2.576(17) 3_665 ?
Pb02 O08 2.576(17) . ?
Pb02 O08 2.576(17) 2_655 ?
Ba03 Cl04 3.212(12) . ?
Ba03 Cl04 3.206(12) 4_755 ?
Ba03 P005 3.605(4) . ?
Ba03 P005 3.669(4) 3_655 ?
Ba03 P005 3.365(4) 2_655 ?
Ba03 O06 2.733(17) 2_655 ?
Ba03 O06 2.677(15) 4_655 ?
Ba03 O007 3.101(15) 3_655 ?
Ba03 O08 2.526(11) . ?
Ba03 O1 2.81(3) 2_655 ?
Ba03 O1 2.69(2) 4_654 ?
P005 O06 1.561(17) . ?
P005 O007 1.537(12) . ?
P005 O08 1.563(12) . ?
P005 O1 1.48(2) . ?

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
Ba03 Pb01 Ba03 101.89(6) 4_654 6_554 ?
Ba03 Pb01 Ba03 101.89(6) 5_664 6_554 ?
Ba03 Pb01 Ba03 101.89(5) 5_664 4_654 ?
O08 Pb01 Ba03 157.6(3) 2_655 4_654 ?
O08 Pb01 Ba03 157.6(3) . 6_554 ?
O08 Pb01 Ba03 97.3(3) . 5_664 ?
O08 Pb01 Ba03 85.2(3) . 4_654 ?
O08 Pb01 Ba03 85.2(3) 3_665 6_554 ?
O08 Pb01 Ba03 85.2(3) 2_655 5_664 ?
O08 Pb01 Ba03 157.6(3) 3_665 5_664 ?
O08 Pb01 Ba03 97.3(3) 2_655 6_554 ?
O08 Pb01 Ba03 97.3(3) 3_665 4_654 ?
O08 Pb01 O08 72.8(6) . 3_665 ?
O08 Pb01 O08 72.8(6) 2_655 3_665 ?
O08 Pb01 O08 72.8(6) 2_655 . ?
Ba03 Pb02 Ba03 102.01(6) 5_665 6 ?
Ba03 Pb02 Ba03 102.01(6) 5_665 4_655 ?
Ba03 Pb02 Ba03 102.01(6) 4_655 6 ?
O007 Pb02 Ba03 46.8(3) 4_655 5_665 ?
O007 Pb02 Ba03 46.8(3) 6 4_655 ?
O007 Pb02 Ba03 46.8(3) 5_665 6 ?
O007 Pb02 Ba03 55.3(3) 5_665 5_665 ?
O007 Pb02 Ba03 111.5(4) 4_655 6 ?
O007 Pb02 Ba03 111.5(4) 6 5_665 ?
O007 Pb02 Ba03 55.3(3) 6 6 ?
O007 Pb02 Ba03 55.3(3) 4_655 4_655 ?
O007 Pb02 Ba03 111.5(4) 5_665 4_655 ?
O007 Pb02 O007 80.0(6) 5_665 6 ?
O007 Pb02 O007 80.0(6) 4_655 6 ?
O007 Pb02 O007 80.0(6) 4_655 5_665 ?
O08 Pb02 Ba03 159.6(3) . 6 ?
O08 Pb02 Ba03 83.4(3) . 4_655 ?
O08 Pb02 Ba03 159.6(3) 3_665 5_665 ?
O08 Pb02 Ba03 159.6(3) 2_655 4_655 ?
O08 Pb02 Ba03 83.4(3) 2_655 5_665 ?
O08 Pb02 Ba03 83.4(3) 3_665 6 ?
O08 Pb02 Ba03 96.0(3) 2_655 6 ?
O08 Pb02 Ba03 96.0(3) . 5_665 ?
O08 Pb02 Ba03 96.0(3) 3_665 4_655 ?
O08 Pb02 O007 149.1(4) 2_655 6 ?
O08 Pb02 O007 149.1(4) . 5_665 ?
O08 Pb02 O007 125.9(4) 3_665 5_665 ?
O08 Pb02 O007 87.8(5) 3_665 6 ?
O08 Pb02 O007 87.8(5) 2_655 5_665 ?
O08 Pb02 O007 87.8(5) . 4_655 ?
O08 Pb02 O007 125.9(4) . 6 ?
O08 Pb02 O007 125.9(4) 2_655 4_655 ?
O08 Pb02 O007 149.1(4) 3_665 4_655 ?
O08 Pb02 O08 76.4(6) . 2_655 ?
O08 Pb02 O08 76.4(6) 2_655 3_665 ?
O08 Pb02 O08 76.4(6) . 3_665 ?
Cl04 Ba03 Pb02 138.24(3) 4_755 4_654 ?
Cl04 Ba03 Pb02 103.3(2) . 4_654 ?
Cl04 Ba03 Cl04 71.541(17) 4_755 . ?
Cl04 Ba03 P005 84.55(14) 4_755 2_655 ?
Cl04 Ba03 P005 79.58(12) . 3_655 ?
Cl04 Ba03 P005 79.75(12) 4_755 3_655 ?
Cl04 Ba03 P005 84.36(13) . 2_655 ?
Cl04 Ba03 P005 143.8(4) 4_755 . ?
Cl04 Ba03 P005 143.3(4) . . ?
P005 Ba03 Pb02 58.83(11) 3_655 4_654 ?
P005 Ba03 Pb02 59.24(11) . 4_654 ?
P005 Ba03 Pb02 137.01(16) 2_655 4_654 ?
P005 Ba03 P005 110.22(11) . 3_655 ?
P005 Ba03 P005 89.40(12) 2_655 . ?
P005 Ba03 P005 160.38(8) 2_655 3_655 ?
O06 Ba03 Pb02 117.3(3) 2_655 4_654 ?
O06 Ba03 Pb02 95.0(4) 4_655 4_654 ?
O06 Ba03 Cl04 68.9(5) 4_655 4_755 ?
O06 Ba03 Cl04 99.5(4) 2_655 4_755 ?
O06 Ba03 Cl04 68.2(4) 2_655 . ?
O06 Ba03 Cl04 136.8(4) 4_655 . ?
O06 Ba03 P005 77.1(4) 4_655 3_655 ?
O06 Ba03 P005 90.6(4) 2_655 . ?
O06 Ba03 P005 79.3(4) 4_655 . ?
O06 Ba03 P005 145.9(4) 2_655 3_655 ?
O06 Ba03 P005 27.2(4) 2_655 2_655 ?
O06 Ba03 P005 108.1(4) 4_655 2_655 ?
O06 Ba03 O06 134.8(6) 4_655 2_655 ?
O06 Ba03 O007 73.4(6) 4_655 3_655 ?
O06 Ba03 O007 150.2(5) 2_655 3_655 ?
O06 Ba03 O1 52.8(4) 2_655 2_655 ?
O06 Ba03 O1 140.0(5) 4_655 4_654 ?
O06 Ba03 O1 83.6(7) 4_655 2_655 ?
O007 Ba03 Pb02 37.9(3) 3_655 4_654 ?
O007 Ba03 Cl04 100.7(3) 3_655 4_755 ?
O007 Ba03 Cl04 98.1(3) 3_655 . ?
O007 Ba03 P005 24.4(2) 3_655 3_655 ?
O007 Ba03 P005 85.9(2) 3_655 . ?
O007 Ba03 P005 174.7(3) 3_655 2_655 ?
O08 Ba03 Pb02 79.1(3) . 4_654 ?
O08 Ba03 Cl04 136.7(5) . . ?
O08 Ba03 Cl04 133.8(5) . 4_755 ?
O08 Ba03 P005 67.9(3) . 2_655 ?
O08 Ba03 P005 21.6(3) . . ?
O08 Ba03 P005 131.7(3) . 3_655 ?
O08 Ba03 O06 72.5(5) . 2_655 ?
O08 Ba03 O06 84.8(6) . 4_655 ?
O08 Ba03 O007 107.4(3) . 3_655 ?
O08 Ba03 O1 72.6(7) . 2_655 ?
O08 Ba03 O1 86.4(7) . 4_654 ?
O1 Ba03 Pb02 45.0(7) 4_654 4_654 ?
O1 Ba03 Pb02 151.7(6) 2_655 4_654 ?
O1 Ba03 Cl04 68.5(7) 4_654 . ?
O1 Ba03 Cl04 67.4(5) 2_655 4_755 ?
O1 Ba03 Cl04 96.7(6) 2_655 . ?
O1 Ba03 Cl04 137.8(7) 4_654 4_755 ?
O1 Ba03 P005 104.4(7) 4_654 2_655 ?
O1 Ba03 P005 146.1(5) 2_655 3_655 ?
O1 Ba03 P005 92.9(6) 2_655 . ?
O1 Ba03 P005 80.1(6) 4_654 3_655 ?
O1 Ba03 P005 25.9(5) 2_655 2_655 ?
O1 Ba03 P005 78.3(7) 4_654 . ?
O1 Ba03 O06 78.0(8) 4_654 2_655 ?
O1 Ba03 O007 156.7(6) 2_655 3_655 ?
O1 Ba03 O007 72.3(7) 4_654 3_655 ?
O1 Ba03 O1 130.2(8) 4_654 2_655 ?
Ba03 Cl04 Ba03 90.718(13) 4_754 3_765 ?
Ba03 Cl04 Ba03 89.2(4) 3_765 2_645 ?
Ba03 Cl04 Ba03 89.4(4) 6_544 5_664 ?
Ba03 Cl04 Ba03 90.718(13) 6_544 2_645 ?
Ba03 Cl04 Ba03 89.2(4) . 2_645 ?
Ba03 Cl04 Ba03 90.718(13) 5_664 3_765 ?
Ba03 Cl04 Ba03 90.718(12) 4_754 2_645 ?
Ba03 Cl04 Ba03 89.2(4) . 3_765 ?
Ba03 Cl04 Ba03 90.718(12) 6_544 . ?
Ba03 Cl04 Ba03 179.8(6) 5_664 2_645 ?
Ba03 Cl04 Ba03 90.718(12) 5_664 . ?
Ba03 Cl04 Ba03 89.4(4) 5_664 4_754 ?
Ba03 Cl04 Ba03 179.8(6) 4_754 . ?
Ba03 Cl04 Ba03 89.4(4) 6_544 4_754 ?
Ba03 Cl04 Ba03 179.8(6) 6_544 3_765 ?
O06 P005 O08 109.0(11) . . ?
O007 P005 O06 110.6(10) . . ?
O007 P005 O08 109.9(7) . . ?
O1 P005 O06 108.1(10) . . ?
O1 P005 O007 112.7(13) . . ?
O1 P005 O08 106.5(16) . . ?
Ba03 O06 Ba03 115.2(6) 4_654 3_665 ?
P005 O06 Ba03 99.6(7) . 3_665 ?
P005 O06 Ba03 139.8(10) . 4_654 ?
Pb02 O007 Ba03 95.4(4) 4_654 2_545 ?
P005 O007 Pb02 139.9(11) . 4_654 ?
P005 O007 Ba03 99.0(7) . 2_545 ?
Pb02 O08 Pb01 91.1(3) . . ?
Ba03 O08 Pb01 112.0(6) . . ?
Ba03 O08 Pb02 115.9(6) . . ?
P005 O08 Pb01 102.7(8) . . ?
P005 O08 Pb02 108.3(8) . . ?
P005 O08 Ba03 121.8(6) . . ?
Ba03 O1 Ba03 112.3(8) 4_655 3_665 ?
P005 O1 Ba03 147.0(17) . 4_655 ?
P005 O1 Ba03 98.6(14) . 3_665 ?

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
O06 P005 O007 Pb02 44.9(16) . . . 4_654 ?
O06 P005 O007 Ba03 -64.7(10) . . . 2_545 ?
O06 P005 O08 Pb01 6.1(11) . . . . ?
O06 P005 O08 Pb02 101.6(11) . . . . ?
O06 P005 O08 Ba03 -120.2(10) . . . . ?
O06 P005 O1 Ba03 151(3) . . . 4_655 ?
O06 P005 O1 Ba03 -8.6(10) . . . 3_665 ?
O007 P005 O06 Ba03 132.7(8) . . . 3_665 ?
O007 P005 O06 Ba03 -17.6(18) . . . 4_654 ?
O007 P005 O08 Pb01 127.4(9) . . . . ?
O007 P005 O08 Pb02 -137.2(9) . . . . ?
O007 P005 O08 Ba03 1.1(17) . . . . ?
O007 P005 O1 Ba03 -131.2(9) . . . 3_665 ?
O007 P005 O1 Ba03 28(4) . . . 4_655 ?
O08 P005 O06 Ba03 103.3(14) . . . 4_654 ?
O08 P005 O06 Ba03 -106.4(9) . . . 3_665 ?
O08 P005 O007 Pb02 -75.4(17) . . . 4_654 ?
O08 P005 O007 Ba03 175.1(10) . . . 2_545 ?
O08 P005 O1 Ba03 -92(3) . . . 4_655 ?
O08 P005 O1 Ba03 108.3(10) . . . 3_665 ?
O1 P005 O06 Ba03 -141(2) . . . 4_654 ?
O1 P005 O06 Ba03 8.9(10) . . . 3_665 ?
O1 P005 O007 Pb02 166.0(18) . . . 4_654 ?
O1 P005 O007 Ba03 56.5(15) . . . 2_545 ?
O1 P005 O08 Pb01 -110.3(14) . . . . ?
O1 P005 O08 Pb02 -14.8(15) . . . . ?
O1 P005 O08 Ba03 123.5(14) . . . . ?

_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 2.382
_oxdiff_exptl_absorpt_empirical_full_min 0.586
# start Validation Reply Form
_vrf_PLAT031_220kbppo            
;
PROBLEM: Refined Extinction Parameter Within Range of ...      0.750 Sigma 
RESPONSE: Check need for Extinction Correction Parameter
;
_vrf_PLAT971_220kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.53Ang From Ba03            3.83 eA-3  
RESPONSE: Test for large positive calculated residual density
;
_vrf_PLAT972_220kbppo            
;
PROBLEM: Check Calcd Resid. Dens.  0.53Ang From Cl04           -3.04 eA-3  
RESPONSE: Test for large negative calculated residual density
;
_vrf_PLAT987_220kbppo            
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check 
RESPONSE: Test for the need of a TWIN/BASF refinement
;
# end Validation Reply Form
