# Electronic Supplementary Material (ESI) for Nanoscale.
# 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. 
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data_shelx_r_0m
_database_code_depnum_ccdc_archive 'CCDC 2313247'
loop_
_audit_author_name
_audit_author_address
'Sviatoslav Baranets'
;Louisiana State University
United States of America
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_audit_creation_date             2024-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba3 Cl P5'
_chemical_formula_sum            'Ba3 Cl P5'
_chemical_formula_weight         602.32
_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'
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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   14.9481(16)
_cell_length_b                   14.9481(16)
_cell_length_c                   7.3954(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1431.1(4)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      5.00
_shelx_estimated_absorpt_T_max   0.826
_shelx_estimated_absorpt_T_min   0.619
_exptl_absorpt_coefficient_mu    13.281
_exptl_absorpt_correction_T_max  0.2657
_exptl_absorpt_correction_T_min  0.1948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.3984.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11569
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.468
_diffrn_reflns_theta_min         2.725
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                446
_reflns_number_total             493
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.830
_refine_diff_density_min         -2.088
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.211
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         493
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.211
_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)+(0.0105P)²+13.4353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0400
_refine_ls_wR_factor_ref         0.0408
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: P1(0.333333) P2(0.333333) P3(0.166667)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.81547(2) 0.000000 0.250000 0.01428(10) Uani 1 2 d S T P . .
P1 P 0.0254(5) 0.2674(5) 0.1776(8) 0.0280(15) Uani 0.3333 1 d . . P . .
P2 P 0.0861(4) 0.3150(7) 0.1047(18) 0.032(2) Uani 0.3333 1 d . . P . .
P3 P 0.2383(8) 0.000000 0.250000 0.021(2) Uani 0.3333 2 d S T P . .
Cl1 Cl 0.000000 0.000000 0.000000 0.0115(4) Uani 1 6 d S T 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
Ba1 P1 3.228(6) 6_655 ?
Ba1 P1 3.288(6) 25 ?
Ba1 P1 3.288(6) 35_545 ?
Ba1 P1 3.228(6) 2_655 ?
Ba1 P2 3.136(14) 21_655 ?
Ba1 P2 3.136(14) 22_656 ?
Ba1 P2 3.162(4) 2_655 ?
Ba1 P2 3.162(4) 6_655 ?
Ba1 P2 3.178(14) 30 ?
Ba1 P2 3.178(14) 32_545 ?
Ba1 P3 3.236(8) 3_655 ?
Ba1 P3 3.236(8) 2_655 ?
P1 P1 2.204(12) 17_554 ?
P1 P1 1.257(13) 6 ?
P1 P2 2.643(11) 9_455 ?
P1 P2 0.987(9) . ?
P1 P2 2.178(10) 6 ?
P1 P2 1.491(8) 17_554 ?
P1 P3 0.675(7) 2 ?
P2 P2 0.570(12) 17_554 ?
P2 P3 1.628(9) 2 ?
P2 P3 2.144(7) 15_554 ?

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
P1 Ba1 P1 159.7(2) 6_655 2_655 ?
P1 Ba1 P1 87.106(10) 2_655 35_545 ?
P1 Ba1 P1 112.5(2) 6_655 35_545 ?
P1 Ba1 P1 87.107(10) 6_655 25 ?
P1 Ba1 P1 39.2(2) 35_545 25 ?
P1 Ba1 P1 112.5(2) 2_655 25 ?
P1 Ba1 P3 150.64(15) 6_655 3_655 ?
P1 Ba1 P3 150.64(15) 2_655 2_655 ?
P1 Ba1 P3 11.98(12) 6_655 2_655 ?
P1 Ba1 P3 11.98(12) 2_655 3_655 ?
P2 Ba1 P1 112.81(13) 30 2_655 ?
P2 Ba1 P1 48.51(15) 21_655 25 ?
P2 Ba1 P1 39.33(16) 32_545 35_545 ?
P2 Ba1 P1 78.65(14) 32_545 2_655 ?
P2 Ba1 P1 75.83(14) 32_545 25 ?
P2 Ba1 P1 106.24(15) 22_656 6_655 ?
P2 Ba1 P1 106.24(15) 21_655 2_655 ?
P2 Ba1 P1 82.38(15) 21_655 6_655 ?
P2 Ba1 P1 75.9(2) 6_655 25 ?
P2 Ba1 P1 168.3(3) 2_655 6_655 ?
P2 Ba1 P1 168.3(3) 6_655 2_655 ?
P2 Ba1 P1 17.73(15) 6_655 6_655 ?
P2 Ba1 P1 82.38(15) 22_656 2_655 ?
P2 Ba1 P1 78.65(14) 30 6_655 ?
P2 Ba1 P1 82.93(12) 22_656 25 ?
P2 Ba1 P1 112.81(13) 32_545 6_655 ?
P2 Ba1 P1 95.73(17) 2_655 25 ?
P2 Ba1 P1 82.93(12) 21_655 35_545 ?
P2 Ba1 P1 39.33(16) 30 25 ?
P2 Ba1 P1 75.9(2) 2_655 35_545 ?
P2 Ba1 P1 17.73(15) 2_655 2_655 ?
P2 Ba1 P1 95.73(17) 6_655 35_545 ?
P2 Ba1 P1 75.83(14) 30 35_545 ?
P2 Ba1 P1 48.51(15) 22_656 35_545 ?
P2 Ba1 P2 96.4(2) 6_655 32_545 ?
P2 Ba1 P2 10.3(2) 21_655 30 ?
P2 Ba1 P2 122.22(11) 21_655 32_545 ?
P2 Ba1 P2 114.6(2) 30 32_545 ?
P2 Ba1 P2 78.9(3) 6_655 30 ?
P2 Ba1 P2 130.72(18) 22_656 21_655 ?
P2 Ba1 P2 122.22(11) 22_656 30 ?
P2 Ba1 P2 85.4(2) 22_656 2_655 ?
P2 Ba1 P2 96.4(2) 2_655 30 ?
P2 Ba1 P2 90.99(14) 21_655 2_655 ?
P2 Ba1 P2 10.3(2) 22_656 32_545 ?
P2 Ba1 P2 90.99(14) 22_656 6_655 ?
P2 Ba1 P2 78.9(3) 2_655 32_545 ?
P2 Ba1 P2 85.4(2) 21_655 6_655 ?
P2 Ba1 P2 171.3(3) 2_655 6_655 ?
P2 Ba1 P3 156.4(3) 6_655 3_655 ?
P2 Ba1 P3 29.46(19) 6_655 2_655 ?
P2 Ba1 P3 77.71(10) 21_655 2_655 ?
P2 Ba1 P3 124.66(10) 30 3_655 ?
P2 Ba1 P3 29.46(19) 2_655 3_655 ?
P2 Ba1 P3 75.99(13) 32_545 3_655 ?
P2 Ba1 P3 156.4(3) 2_655 2_655 ?
P2 Ba1 P3 124.66(10) 32_545 2_655 ?
P2 Ba1 P3 75.99(13) 30 2_655 ?
P2 Ba1 P3 77.71(10) 22_656 3_655 ?
P2 Ba1 P3 117.70(13) 22_656 2_655 ?
P2 Ba1 P3 117.70(13) 21_655 3_655 ?
P3 Ba1 P1 122.15(15) 2_655 35_545 ?
P3 Ba1 P1 92.1(2) 2_655 25 ?
P3 Ba1 P1 122.15(15) 3_655 25 ?
P3 Ba1 P1 92.1(2) 3_655 35_545 ?
P3 Ba1 P3 144.8(3) 2_655 3_655 ?
Ba1 P1 Ba1 175.0(2) 3_665 25 ?
Ba1 P1 Ba1 87.15(14) 25 20_565 ?
Ba1 P1 Ba1 89.04(15) 25 1_455 ?
Ba1 P1 Ba1 137.34(19) 33_445 1_455 ?
Ba1 P1 Ba1 140.4(2) 33_445 20_565 ?
Ba1 P1 Ba1 87.89(15) 25 33_445 ?
Ba1 P1 Ba1 81.85(14) 20_565 1_455 ?
Ba1 P1 Ba1 89.08(16) 3_665 20_565 ?
Ba1 P1 Ba1 97.10(17) 3_665 33_445 ?
Ba1 P1 Ba1 87.19(14) 3_665 1_455 ?
P1 P1 Ba1 101.1(4) 6 3_665 ?
P1 P1 Ba1 59.3(4) 6 1_455 ?
P1 P1 Ba1 138.9(6) 6 20_565 ?
P1 P1 Ba1 111.24(12) 17_554 3_665 ?
P1 P1 Ba1 71.7(3) 17_554 33_445 ?
P1 P1 Ba1 79.7(4) 6 25 ?
P1 P1 Ba1 69.6(3) 17_554 20_565 ?
P1 P1 Ba1 145.1(4) 17_554 1_455 ?
P1 P1 Ba1 78.3(4) 6 33_445 ?
P1 P1 Ba1 70.42(11) 17_554 25 ?
P1 P1 P1 137.9(2) 6 17_554 ?
P1 P1 P2 122.5(3) 17_554 9_455 ?
P1 P1 P2 17.4(4) 6 9_455 ?
P1 P1 P2 148.0(7) 6 17_554 ?
P1 P1 P2 12.3(5) 6 6 ?
P2 P1 Ba1 77.3(4) . 3_665 ?
P2 P1 Ba1 112.9(4) 6 3_665 ?
P2 P1 Ba1 147.1(9) . 1_455 ?
P2 P1 Ba1 65.89(19) 9_455 1_455 ?
P2 P1 Ba1 134.9(3) 9_455 20_565 ?
P2 P1 Ba1 80.9(2) 6 33_445 ?
P2 P1 Ba1 152.2(6) 17_554 1_455 ?
P2 P1 Ba1 118.4(3) 9_455 3_665 ?
P2 P1 Ba1 89.7(3) 17_554 3_665 ?
P2 P1 Ba1 75.0(2) 9_455 33_445 ?
P2 P1 Ba1 92.1(4) 17_554 25 ?
P2 P1 Ba1 69.2(9) . 20_565 ?
P2 P1 Ba1 67.6(4) 6 25 ?
P2 P1 Ba1 104.3(4) . 25 ?
P2 P1 Ba1 58.8(2) 6 1_455 ?
P2 P1 Ba1 70.5(6) 17_554 20_565 ?
P2 P1 Ba1 62.7(3) 9_455 25 ?
P2 P1 Ba1 132.1(4) 6 20_565 ?
P2 P1 Ba1 70.4(6) 17_554 33_445 ?
P2 P1 Ba1 74.1(9) . 33_445 ?
P2 P1 P1 21.7(3) 17_554 17_554 ?
P2 P1 P1 34.0(4) . 17_554 ?
P2 P1 P1 130.1(4) 6 17_554 ?
P2 P1 P1 151.9(11) . 6 ?
P2 P1 P2 12.5(3) . 17_554 ?
P2 P1 P2 7.9(3) 6 9_455 ?
P2 P1 P2 137.8(6) 17_554 9_455 ?
P2 P1 P2 154.1(10) . 6 ?
P2 P1 P2 145.6(5) 17_554 6 ?
P2 P1 P2 146.9(9) . 9_455 ?
P3 P1 Ba1 93.6(11) 2 33_445 ?
P3 P1 Ba1 84.6(11) 2 3_665 ?
P3 P1 Ba1 126.0(11) 2 20_565 ?
P3 P1 Ba1 95.0(11) 2 25 ?
P3 P1 Ba1 44.4(9) 2 1_455 ?
P3 P1 P1 21.3(13) 2 6 ?
P3 P1 P1 159.2(15) 2 17_554 ?
P3 P1 P2 37.2(13) 2 9_455 ?
P3 P1 P2 29.9(11) 2 6 ?
P3 P1 P2 156.5(9) 2 . ?
P3 P1 P2 162.3(10) 2 17_554 ?
Ba1 P2 Ba1 129.11(16) 14_544 25 ?
Ba1 P2 Ba1 145.2(2) 3_665 25 ?
Ba1 P2 Ba1 86.4(2) 33_445 14_544 ?
Ba1 P2 Ba1 94.2(3) 20_565 3_665 ?
Ba1 P2 Ba1 85.72(10) 3_665 14_544 ?
Ba1 P2 Ba1 164.65(17) 20_565 33_445 ?
Ba1 P2 Ba1 84.2(2) 20_565 25 ?
Ba1 P2 Ba1 83.7(2) 33_445 25 ?
Ba1 P2 Ba1 94.0(3) 20_565 14_544 ?
Ba1 P2 Ba1 101.1(3) 3_665 33_445 ?
P1 P2 Ba1 73.1(4) 6 33_445 ?
P1 P2 Ba1 88.5(10) . 33_445 ?
P1 P2 Ba1 63.9(3) 17_554 25 ?
P1 P2 Ba1 97.0(3) 14_554 33_445 ?
P1 P2 Ba1 83.0(6) 17_554 20_565 ?
P1 P2 Ba1 68.7(3) 14_554 20_565 ?
P1 P2 Ba1 60.71(17) 14_554 25 ?
P1 P2 Ba1 85.0(4) . 3_665 ?
P1 P2 Ba1 85.1(3) 6 3_665 ?
P1 P2 Ba1 93.7(9) . 20_565 ?
P1 P2 Ba1 60.5(4) . 25 ?
P1 P2 Ba1 65.4(3) 17_554 14_544 ?
P1 P2 Ba1 63.1(2) 6 25 ?
P1 P2 Ba1 155.4(6) 6 14_544 ?
P1 P2 Ba1 109.5(4) 6 20_565 ?
P1 P2 Ba1 71.3(2) 14_554 14_544 ?
P1 P2 Ba1 83.3(5) 17_554 33_445 ?
P1 P2 Ba1 150.6(5) 17_554 3_665 ?
P1 P2 Ba1 168.4(7) . 14_544 ?
P1 P2 Ba1 149.7(4) 14_554 3_665 ?
P1 P2 P1 15.8(7) . 6 ?
P1 P2 P1 123.6(4) 6 14_554 ?
P1 P2 P1 14.6(3) 17_554 14_554 ?
P1 P2 P1 124.3(7) . 17_554 ?
P1 P2 P1 119.8(5) . 14_554 ?
P1 P2 P1 123.5(5) 17_554 6 ?
P1 P2 P3 131.5(4) 17_554 2 ?
P1 P2 P3 5.5(3) 17_554 15_554 ?
P1 P2 P3 126.6(5) . 15_554 ?
P1 P2 P3 9.5(4) . 2 ?
P2 P2 Ba1 129.28(14) 17_554 3_665 ?
P2 P2 Ba1 89(3) 17_554 20_565 ?
P2 P2 Ba1 85.54(10) 17_554 25 ?
P2 P2 Ba1 81(3) 17_554 33_445 ?
P2 P2 Ba1 43.58(8) 17_554 14_544 ?
P2 P2 P1 22.1(6) 17_554 17_554 ?
P2 P2 P1 145.4(8) 17_554 . ?
P2 P2 P1 140.5(19) 17_554 6 ?
P2 P2 P1 31.6(16) 17_554 14_554 ?
P2 P2 P3 151.0(13) 17_554 2 ?
P2 P2 P3 21.6(10) 17_554 15_554 ?
P3 P2 Ba1 77.8(4) 2 3_665 ?
P3 P2 Ba1 78.1(5) 15_554 20_565 ?
P3 P2 Ba1 147.5(3) 15_554 3_665 ?
P3 P2 Ba1 63.8(2) 15_554 14_544 ?
P3 P2 Ba1 158.8(5) 2 14_544 ?
P3 P2 Ba1 68.4(3) 2 25 ?
P3 P2 Ba1 88.4(4) 15_554 33_445 ?
P3 P2 Ba1 83.9(5) 2 33_445 ?
P3 P2 Ba1 100.3(4) 2 20_565 ?
P3 P2 Ba1 66.2(2) 15_554 25 ?
P3 P2 P1 11.9(4) 2 6 ?
P3 P2 P1 127.3(3) 15_554 6 ?
P3 P2 P1 128.5(4) 2 14_554 ?
P3 P2 P1 11.0(4) 15_554 14_554 ?
P3 P2 P3 134.4(5) 2 15_554 ?
Ba1 P3 Ba1 95.2(3) 2_545 3_665 ?
Ba1 P3 Ba1 94.81(2) 3_665 27_445 ?
Ba1 P3 Ba1 156.55(7) 2_545 27_445 ?
Ba1 P3 Ba1 84.1(3) 27_445 32 ?
Ba1 P3 Ba1 94.82(2) 2_545 32 ?
Ba1 P3 Ba1 156.55(7) 3_665 32 ?
P1 P3 Ba1 73.7(11) 3 27_445 ?
P1 P3 Ba1 75.0(11) 3 32 ?
P1 P3 Ba1 73.7(11) 4 32 ?
P1 P3 Ba1 83.4(10) 3 2_545 ?
P1 P3 Ba1 75.0(11) 4 27_445 ?
P1 P3 Ba1 83.4(10) 4 3_665 ?
P1 P3 Ba1 127.3(9) 3 3_665 ?
P1 P3 Ba1 127.3(9) 4 2_545 ?
P1 P3 P1 137(3) 4 3 ?
P1 P3 P2 12.2(7) 4 8 ?
P1 P3 P2 131.9(17) 4 18_544 ?
P1 P3 P2 138.2(15) 4 3 ?
P1 P3 P2 14.0(6) 3 3 ?
P1 P3 P2 14.0(6) 4 4 ?
P1 P3 P2 131.9(17) 3 8 ?
P1 P3 P2 138.2(15) 3 4 ?
P1 P3 P2 12.2(7) 3 18_544 ?
P2 P3 Ba1 72.7(3) 4 3_665 ?
P2 P3 Ba1 135.6(5) 4 2_545 ?
P2 P3 Ba1 78.8(3) 8 32 ?
P2 P3 Ba1 135.6(5) 3 3_665 ?
P2 P3 Ba1 85.3(4) 4 32 ?
P2 P3 Ba1 79.76(17) 8 3_665 ?
P2 P3 Ba1 79.76(17) 18_544 2_545 ?
P2 P3 Ba1 138.8(5) 18_544 3_665 ?
P2 P3 Ba1 72.7(3) 3 2_545 ?
P2 P3 Ba1 67.8(4) 4 27_445 ?
P2 P3 Ba1 67.8(4) 3 32 ?
P2 P3 Ba1 85.3(4) 3 27_445 ?
P2 P3 Ba1 138.8(5) 8 2_545 ?
P2 P3 Ba1 64.0(5) 8 27_445 ?
P2 P3 Ba1 78.8(3) 18_544 27_445 ?
P2 P3 Ba1 64.0(5) 18_544 32 ?
P2 P3 P2 7.4(3) 4 8 ?
P2 P3 P2 129.5(8) 8 18_544 ?
P2 P3 P2 7.4(3) 3 18_544 ?
P2 P3 P2 136.7(6) 3 8 ?
P2 P3 P2 143.9(8) 4 3 ?
P2 P3 P2 136.7(6) 4 18_544 ?
Ba1 Cl1 Ba1 180.00(2) 21_445 3_665 ?
Ba1 Cl1 Ba1 87.994(8) 1_455 20_565 ?
Ba1 Cl1 Ba1 92.006(8) 21_445 20_565 ?
Ba1 Cl1 Ba1 87.994(8) 21_445 1_455 ?
Ba1 Cl1 Ba1 92.006(8) 1_455 2_545 ?
Ba1 Cl1 Ba1 92.006(8) 21_445 19_655 ?
Ba1 Cl1 Ba1 87.994(8) 3_665 20_565 ?
Ba1 Cl1 Ba1 180.0 1_455 19_655 ?
Ba1 Cl1 Ba1 92.006(8) 20_565 19_655 ?
Ba1 Cl1 Ba1 180.0 2_545 20_565 ?
Ba1 Cl1 Ba1 87.994(8) 3_665 19_655 ?
Ba1 Cl1 Ba1 92.006(8) 3_665 1_455 ?
Ba1 Cl1 Ba1 87.994(8) 2_545 19_655 ?
Ba1 Cl1 Ba1 87.994(8) 21_445 2_545 ?
Ba1 Cl1 Ba1 92.006(8) 3_665 2_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 P1 P2 Ba1 111.3(11) 1_455 . . 25 ?
Ba1 P1 P2 Ba1 64(5) 33_445 . . 14_544 ?
Ba1 P1 P2 Ba1 164.79(17) 20_565 . . 33_445 ?
Ba1 P1 P2 Ba1 81.3(3) 20_565 . . 25 ?
Ba1 P1 P2 Ba1 -101.3(2) 3_665 . . 33_445 ?
Ba1 P1 P2 Ba1 93.9(2) 3_665 . . 20_565 ?
Ba1 P1 P2 Ba1 -37(5) 3_665 . . 14_544 ?
Ba1 P1 P2 Ba1 -83.5(4) 33_445 . . 25 ?
Ba1 P1 P2 Ba1 -101(5) 1_455 . . 14_544 ?
Ba1 P1 P2 Ba1 -164.79(17) 33_445 . . 20_565 ?
Ba1 P1 P2 Ba1 83.5(4) 25 . . 33_445 ?
Ba1 P1 P2 Ba1 30.0(9) 1_455 . . 20_565 ?
Ba1 P1 P2 Ba1 -165.2(8) 1_455 . . 33_445 ?
Ba1 P1 P2 Ba1 -175.1(2) 25 . . 3_665 ?
Ba1 P1 P2 Ba1 148(5) 25 . . 14_544 ?
Ba1 P1 P2 Ba1 101.3(2) 33_445 . . 3_665 ?
Ba1 P1 P2 Ba1 -131(5) 20_565 . . 14_544 ?
Ba1 P1 P2 Ba1 -93.9(2) 20_565 . . 3_665 ?
Ba1 P1 P2 Ba1 175.1(2) 3_665 . . 25 ?
Ba1 P1 P2 Ba1 -63.9(10) 1_455 . . 3_665 ?
Ba1 P1 P2 Ba1 -81.3(3) 25 . . 20_565 ?
Ba1 P1 P2 P1 95.0(12) 25 . . 6 ?
Ba1 P1 P2 P1 97.6(7) 1_455 . . 14_554 ?
Ba1 P1 P2 P1 177.9(14) 3_665 . . 17_554 ?
Ba1 P1 P2 P1 11.4(12) 33_445 . . 6 ?
Ba1 P1 P2 P1 84.0(12) 20_565 . . 17_554 ?
Ba1 P1 P2 P1 176.2(12) 20_565 . . 6 ?
Ba1 P1 P2 P1 67.6(8) 20_565 . . 14_554 ?
Ba1 P1 P2 P1 2.7(14) 25 . . 17_554 ?
Ba1 P1 P2 P1 -80.8(12) 33_445 . . 17_554 ?
Ba1 P1 P2 P1 161.5(10) 3_665 . . 14_554 ?
Ba1 P1 P2 P1 114.0(11) 1_455 . . 17_554 ?
Ba1 P1 P2 P1 -13.7(11) 25 . . 14_554 ?
Ba1 P1 P2 P1 -89.9(13) 3_665 . . 6 ?
Ba1 P1 P2 P1 -97.2(8) 33_445 . . 14_554 ?
Ba1 P1 P2 P1 -153.7(19) 1_455 . . 6 ?
Ba1 P1 P2 P2 94(6) 20_565 . . 17_554 ?
Ba1 P1 P2 P2 12(6) 25 . . 17_554 ?
Ba1 P1 P2 P2 -71(6) 33_445 . . 17_554 ?
Ba1 P1 P2 P2 124(6) 1_455 . . 17_554 ?
Ba1 P1 P2 P2 -172(6) 3_665 . . 17_554 ?
Ba1 P1 P2 P3 107.9(11) 1_455 . . 15_554 ?
Ba1 P1 P2 P3 -86.9(12) 33_445 . . 15_554 ?
Ba1 P1 P2 P3 61(5) 33_445 . . 2 ?
Ba1 P1 P2 P3 -41(5) 3_665 . . 2 ?
Ba1 P1 P2 P3 77.9(12) 20_565 . . 15_554 ?
Ba1 P1 P2 P3 171.8(14) 3_665 . . 15_554 ?
Ba1 P1 P2 P3 -3.4(15) 25 . . 15_554 ?
Ba1 P1 P2 P3 144(5) 25 . . 2 ?
Ba1 P1 P2 P3 -105(5) 1_455 . . 2 ?
Ba1 P1 P2 P3 -135(5) 20_565 . . 2 ?
P1 P1 P2 Ba1 -176.2(12) 6 . . 20_565 ?
P1 P1 P2 Ba1 -95.0(12) 6 . . 25 ?
P1 P1 P2 Ba1 53(5) 6 . . 14_544 ?
P1 P1 P2 Ba1 -84.0(12) 17_554 . . 20_565 ?
P1 P1 P2 Ba1 80.8(12) 17_554 . . 33_445 ?
P1 P1 P2 Ba1 89.9(13) 6 . . 3_665 ?
P1 P1 P2 Ba1 145(6) 17_554 . . 14_544 ?
P1 P1 P2 Ba1 -177.9(14) 17_554 . . 3_665 ?
P1 P1 P2 Ba1 -2.7(14) 17_554 . . 25 ?
P1 P1 P2 Ba1 -11.4(12) 6 . . 33_445 ?
P1 P1 P2 P1 -108.7(15) 6 . . 14_554 ?
P1 P1 P2 P1 -92.2(16) 6 . . 17_554 ?
P1 P1 P2 P1 -16.4(5) 17_554 . . 14_554 ?
P1 P1 P2 P1 92.2(16) 17_554 . . 6 ?
P1 P1 P2 P2 10(5) 17_554 . . 17_554 ?
P1 P1 P2 P2 -83(6) 6 . . 17_554 ?
P1 P1 P2 P3 -98.4(16) 6 . . 15_554 ?
P1 P1 P2 P3 49(5) 6 . . 2 ?
P1 P1 P2 P3 -6.1(5) 17_554 . . 15_554 ?
P1 P1 P2 P3 141(4) 17_554 . . 2 ?
P2 P1 P2 Ba1 -149.3(11) 6 . . 20_565 ?
P2 P1 P2 Ba1 80(5) 6 . . 14_544 ?
P2 P1 P2 Ba1 -12(6) 17_554 . . 25 ?
P2 P1 P2 Ba1 -143.0(14) 9_455 . . 20_565 ?
P2 P1 P2 Ba1 172(6) 17_554 . . 3_665 ?
P2 P1 P2 Ba1 123.1(12) 9_455 . . 3_665 ?
P2 P1 P2 Ba1 86(4) 9_455 . . 14_544 ?
P2 P1 P2 Ba1 116.8(12) 6 . . 3_665 ?
P2 P1 P2 Ba1 -94(6) 17_554 . . 20_565 ?
P2 P1 P2 Ba1 71(6) 17_554 . . 33_445 ?
P2 P1 P2 Ba1 -68.0(11) 6 . . 25 ?
P2 P1 P2 Ba1 15.5(11) 6 . . 33_445 ?
P2 P1 P2 Ba1 -61.8(11) 9_455 . . 25 ?
P2 P1 P2 Ba1 21.8(14) 9_455 . . 33_445 ?
P2 P1 P2 Ba1 135(11) 17_554 . . 14_544 ?
P2 P1 P2 P1 33.2(14) 9_455 . . 6 ?
P2 P1 P2 P1 -75(2) 9_455 . . 14_554 ?
P2 P1 P2 P1 26.9(3) 6 . . 6 ?
P2 P1 P2 P1 -59(2) 9_455 . . 17_554 ?
P2 P1 P2 P1 83(6) 17_554 . . 6 ?
P2 P1 P2 P1 -26(5) 17_554 . . 14_554 ?
P2 P1 P2 P1 -81.7(14) 6 . . 14_554 ?
P2 P1 P2 P1 -10(5) 17_554 . . 17_554 ?
P2 P1 P2 P1 -65.3(15) 6 . . 17_554 ?
P2 P1 P2 P2 -49(7) 9_455 . . 17_554 ?
P2 P1 P2 P2 -56(6) 6 . . 17_554 ?
P2 P1 P2 P3 82(5) 9_455 . . 2 ?
P2 P1 P2 P3 132(5) 17_554 . . 2 ?
P2 P1 P2 P3 -16(5) 17_554 . . 15_554 ?
P2 P1 P2 P3 -71.4(16) 6 . . 15_554 ?
P2 P1 P2 P3 76(5) 6 . . 2 ?
P2 P1 P2 P3 -65(3) 9_455 . . 15_554 ?
P3 P1 P2 Ba1 4(9) 2 . . 14_544 ?
P3 P1 P2 Ba1 135(5) 2 . . 20_565 ?
P3 P1 P2 Ba1 -61(5) 2 . . 33_445 ?
P3 P1 P2 Ba1 41(5) 2 . . 3_665 ?
P3 P1 P2 Ba1 -144(5) 2 . . 25 ?
P3 P1 P2 P1 -141(4) 2 . . 17_554 ?
P3 P1 P2 P1 -49(5) 2 . . 6 ?
P3 P1 P2 P1 -158(4) 2 . . 14_554 ?
P3 P1 P2 P2 -132(5) 2 . . 17_554 ?
P3 P1 P2 P3 -148(4) 2 . . 15_554 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# 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_ba3p5br_n
_database_code_depnum_ccdc_archive 'CCDC 2313248'
loop_
_audit_author_name
_audit_author_address
'Sviatoslav Baranets'
;Louisiana State University
United States of America
;
_audit_update_record             
;
2024-02-06 deposited with the CCDC.	2024-03-06 downloaded from the CCDC.
;
_audit_creation_date             2024-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ba3 P5, Br'
_chemical_formula_sum            'Ba3 Br P5'
_chemical_formula_weight         646.78
_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'
Br Br -0.2901 2.4595 '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      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   15.045(4)
_cell_length_b                   15.045(4)
_cell_length_c                   7.537(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1477.6(10)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    1170
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      31.31
_cell_measurement_theta_min      4.94
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    16.648
_exptl_absorpt_correction_T_max  0.2678
_exptl_absorpt_correction_T_min  0.1067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1165 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.3984.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    4.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5390
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.572
_diffrn_reflns_theta_min         2.708
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                381
_reflns_number_total             471
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.824
_refine_diff_density_min         -2.448
_refine_diff_density_rms         0.390
_refine_ls_extinction_coef       0.00081(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.086
_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)+(0.0514P)²+94.1695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1114
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: P1(0.333333) P2(0.333333) P3(0.166667)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.81101(6) 0.000000 0.250000 0.0158(4) Uani 1 2 d S T P . .
P1 P 0.0256(11) 0.2664(12) 0.1746(15) 0.024(3) Uani 0.3333 1 d . . P . .
P2 P 0.0857(9) 0.3142(10) 0.105(2) 0.023(3) Uani 0.3333 1 d . . P . .
P3 P 0.2362(11) 0.000000 0.250000 0.016(3) Uani 0.3333 2 d S T P . .
Br1 Br 0.000000 0.000000 0.000000 0.0128(5) Uani 1 6 d S T 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
Ba1 P1 3.253(11) 2_655 ?
Ba1 P1 3.253(11) 6_655 ?
Ba1 P1 3.256(11) 25 ?
Ba1 P1 3.256(11) 35_545 ?
Ba1 P2 3.156(18) 22_656 ?
Ba1 P2 3.156(18) 21_655 ?
Ba1 P2 3.174(8) 2_655 ?
Ba1 P2 3.174(8) 6_655 ?
Ba1 P2 3.188(17) 32_545 ?
Ba1 P2 3.188(17) 30 ?
Ba1 P3 3.257(11) 3_655 ?
Ba1 P3 3.257(11) 2_655 ?
P1 P1 2.22(3) 17_554 ?
P1 P1 1.32(3) 6 ?
P1 P2 1.511(18) 17_554 ?
P1 P2 0.978(16) . ?
P1 P2 2.219(19) 6 ?
P1 P3 0.709(15) 2 ?
P2 P2 0.600(19) 17_554 ?
P2 P3 1.648(13) 2 ?
P2 P3 2.194(10) 15_554 ?

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
P1 Ba1 P1 157.1(6) 6_655 2_655 ?
P1 Ba1 P1 88.020(15) 6_655 25 ?
P1 Ba1 P1 88.020(16) 2_655 35_545 ?
P1 Ba1 P1 114.1(5) 2_655 25 ?
P1 Ba1 P1 114.1(5) 6_655 35_545 ?
P1 Ba1 P1 39.9(5) 35_545 25 ?
P1 Ba1 P3 12.5(3) 6_655 2_655 ?
P1 Ba1 P3 12.5(3) 2_655 3_655 ?
P1 Ba1 P3 147.8(3) 6_655 3_655 ?
P1 Ba1 P3 93.2(4) 25 2_655 ?
P1 Ba1 P3 147.8(3) 2_655 2_655 ?
P1 Ba1 P3 93.1(4) 35_545 3_655 ?
P1 Ba1 P3 124.1(3) 25 3_655 ?
P1 Ba1 P3 124.1(3) 35_545 2_655 ?
P2 Ba1 P1 50.0(3) 22_656 35_545 ?
P2 Ba1 P1 84.6(3) 21_655 35_545 ?
P2 Ba1 P1 105.7(2) 22_656 6_655 ?
P2 Ba1 P1 17.4(3) 6_655 6_655 ?
P2 Ba1 P1 77.2(3) 32_545 25 ?
P2 Ba1 P1 112.9(3) 32_545 6_655 ?
P2 Ba1 P1 112.9(3) 30 2_655 ?
P2 Ba1 P1 79.6(3) 30 6_655 ?
P2 Ba1 P1 76.9(4) 6_655 25 ?
P2 Ba1 P1 105.7(2) 21_655 2_655 ?
P2 Ba1 P1 40.3(3) 30 25 ?
P2 Ba1 P1 83.4(3) 22_656 2_655 ?
P2 Ba1 P1 79.6(3) 32_545 2_655 ?
P2 Ba1 P1 83.4(3) 21_655 6_655 ?
P2 Ba1 P1 167.1(4) 2_655 6_655 ?
P2 Ba1 P1 50.0(3) 21_655 25 ?
P2 Ba1 P1 97.4(3) 2_655 25 ?
P2 Ba1 P1 76.9(4) 2_655 35_545 ?
P2 Ba1 P1 17.4(3) 2_655 2_655 ?
P2 Ba1 P1 97.4(3) 6_655 35_545 ?
P2 Ba1 P1 167.1(4) 6_655 2_655 ?
P2 Ba1 P1 40.3(3) 32_545 35_545 ?
P2 Ba1 P1 77.1(3) 30 35_545 ?
P2 Ba1 P1 84.6(3) 22_656 25 ?
P2 Ba1 P2 10.8(3) 22_656 32_545 ?
P2 Ba1 P2 116.8(4) 32_545 30 ?
P2 Ba1 P2 86.5(4) 21_655 6_655 ?
P2 Ba1 P2 79.8(4) 2_655 32_545 ?
P2 Ba1 P2 91.15(19) 21_655 2_655 ?
P2 Ba1 P2 97.0(3) 6_655 32_545 ?
P2 Ba1 P2 174.0(5) 2_655 6_655 ?
P2 Ba1 P2 10.8(3) 21_655 30 ?
P2 Ba1 P2 133.8(3) 21_655 22_656 ?
P2 Ba1 P2 124.8(2) 22_656 30 ?
P2 Ba1 P2 86.5(4) 22_656 2_655 ?
P2 Ba1 P2 97.0(3) 2_655 30 ?
P2 Ba1 P2 91.15(19) 22_656 6_655 ?
P2 Ba1 P2 79.8(4) 6_655 30 ?
P2 Ba1 P2 124.8(2) 21_655 32_545 ?
P2 Ba1 P3 29.7(3) 6_655 2_655 ?
P2 Ba1 P3 117.6(2) 22_656 2_655 ?
P2 Ba1 P3 125.22(17) 30 3_655 ?
P2 Ba1 P3 125.22(17) 32_545 2_655 ?
P2 Ba1 P3 76.5(2) 32_545 3_655 ?
P2 Ba1 P3 117.6(2) 21_655 3_655 ?
P2 Ba1 P3 78.1(2) 21_655 2_655 ?
P2 Ba1 P3 29.7(3) 2_655 3_655 ?
P2 Ba1 P3 154.6(4) 2_655 2_655 ?
P2 Ba1 P3 154.6(4) 6_655 3_655 ?
P2 Ba1 P3 76.5(2) 30 2_655 ?
P2 Ba1 P3 78.1(2) 22_656 3_655 ?
P3 Ba1 P3 141.8(4) 2_655 3_655 ?
Ba1 P1 Ba1 135.3(4) 33_445 1_455 ?
Ba1 P1 Ba1 140.5(5) 33_445 20_565 ?
Ba1 P1 Ba1 176.8(4) 3_665 25 ?
Ba1 P1 Ba1 86.2(3) 25 20_565 ?
Ba1 P1 Ba1 96.1(3) 3_665 33_445 ?
Ba1 P1 Ba1 88.4(3) 25 1_455 ?
Ba1 P1 Ba1 87.1(3) 25 33_445 ?
Ba1 P1 Ba1 83.4(3) 20_565 1_455 ?
Ba1 P1 Ba1 91.1(3) 3_665 20_565 ?
Ba1 P1 Ba1 89.5(3) 3_665 1_455 ?
P1 P1 Ba1 100.4(7) 6 3_665 ?
P1 P1 Ba1 145.7(6) 17_554 1_455 ?
P1 P1 Ba1 69.2(5) 17_554 20_565 ?
P1 P1 Ba1 110.6(3) 17_554 3_665 ?
P1 P1 Ba1 140.4(12) 6 20_565 ?
P1 P1 Ba1 80.6(8) 6 25 ?
P1 P1 Ba1 59.2(7) 6 1_455 ?
P1 P1 Ba1 70.1(3) 17_554 25 ?
P1 P1 Ba1 71.9(6) 17_554 33_445 ?
P1 P1 Ba1 76.2(7) 6 33_445 ?
P1 P1 P1 137.2(5) 6 17_554 ?
P1 P1 P2 12.7(8) 6 6 ?
P1 P1 P2 146.5(11) 6 17_554 ?
P2 P1 Ba1 74.4(13) . 33_445 ?
P2 P1 Ba1 91.2(7) 17_554 25 ?
P2 P1 Ba1 70.3(8) 17_554 20_565 ?
P2 P1 Ba1 103.9(10) . 25 ?
P2 P1 Ba1 112.7(6) 6 3_665 ?
P2 P1 Ba1 153.6(9) 17_554 1_455 ?
P2 P1 Ba1 68.2(5) 6 25 ?
P2 P1 Ba1 149.0(13) . 1_455 ?
P2 P1 Ba1 70.9(8) 17_554 33_445 ?
P2 P1 Ba1 89.5(6) 17_554 3_665 ?
P2 P1 Ba1 79.1(4) 6 33_445 ?
P2 P1 Ba1 58.2(4) 6 1_455 ?
P2 P1 Ba1 132.9(7) 6 20_565 ?
P2 P1 Ba1 76.7(8) . 3_665 ?
P2 P1 Ba1 69.5(12) . 20_565 ?
P2 P1 P1 150.0(18) . 6 ?
P2 P1 P1 129.6(7) 6 17_554 ?
P2 P1 P1 21.2(6) 17_554 17_554 ?
P2 P1 P1 33.9(9) . 17_554 ?
P2 P1 P2 152.8(15) . 6 ?
P2 P1 P2 12.9(5) . 17_554 ?
P2 P1 P2 144.5(9) 17_554 6 ?
P3 P1 Ba1 92.0(15) 2 33_445 ?
P3 P1 Ba1 44.5(13) 2 1_455 ?
P3 P1 Ba1 84.0(15) 2 3_665 ?
P3 P1 Ba1 96.2(15) 2 25 ?
P3 P1 Ba1 127.5(17) 2 20_565 ?
P3 P1 P1 21.7(18) 2 6 ?
P3 P1 P1 159(2) 2 17_554 ?
P3 P1 P2 154.9(17) 2 . ?
P3 P1 P2 161.0(17) 2 17_554 ?
P3 P1 P2 30.5(15) 2 6 ?
Ba1 P2 Ba1 83.5(3) 20_565 25 ?
Ba1 P2 Ba1 83.9(2) 3_665 14_544 ?
Ba1 P2 Ba1 83.1(3) 33_445 25 ?
Ba1 P2 Ba1 96.5(4) 20_565 3_665 ?
Ba1 P2 Ba1 129.5(2) 14_544 25 ?
Ba1 P2 Ba1 146.6(3) 3_665 25 ?
Ba1 P2 Ba1 92.7(3) 20_565 14_544 ?
Ba1 P2 Ba1 88.3(3) 33_445 14_544 ?
Ba1 P2 Ba1 100.2(4) 3_665 33_445 ?
Ba1 P2 Ba1 163.4(3) 20_565 33_445 ?
P1 P2 Ba1 93.6(13) . 20_565 ?
P1 P2 Ba1 168.5(11) . 14_544 ?
P1 P2 Ba1 64.1(6) 17_554 25 ?
P1 P2 Ba1 82.2(8) 17_554 20_565 ?
P1 P2 Ba1 155.1(7) 6 14_544 ?
P1 P2 Ba1 110.8(6) 6 20_565 ?
P1 P2 Ba1 83.2(7) 17_554 33_445 ?
P1 P2 Ba1 85.9(8) . 3_665 ?
P1 P2 Ba1 65.5(6) 17_554 14_544 ?
P1 P2 Ba1 149.2(8) 17_554 3_665 ?
P1 P2 Ba1 60.9(9) . 25 ?
P1 P2 Ba1 85.4(4) 6 3_665 ?
P1 P2 Ba1 63.9(5) 6 25 ?
P1 P2 Ba1 88.4(13) . 33_445 ?
P1 P2 Ba1 71.5(6) 6 33_445 ?
P1 P2 P1 17.3(11) . 6 ?
P1 P2 P1 124.0(9) 17_554 6 ?
P1 P2 P1 125.0(14) . 17_554 ?
P1 P2 P3 6.0(5) 17_554 15_554 ?
P1 P2 P3 132.7(8) 17_554 2 ?
P1 P2 P3 127.4(10) . 15_554 ?
P1 P2 P3 10.5(7) . 2 ?
P2 P2 Ba1 44.25(13) 17_554 14_544 ?
P2 P2 Ba1 128.17(18) 17_554 3_665 ?
P2 P2 Ba1 88(3) 17_554 20_565 ?
P2 P2 Ba1 82(3) 17_554 33_445 ?
P2 P2 Ba1 85.25(16) 17_554 25 ?
P2 P2 P1 21.4(8) 17_554 17_554 ?
P2 P2 P1 141(2) 17_554 6 ?
P2 P2 P1 145.6(11) 17_554 . ?
P2 P2 P3 20.9(13) 17_554 15_554 ?
P2 P2 P3 151.7(17) 17_554 2 ?
P3 P2 Ba1 78.0(6) 2 3_665 ?
P3 P2 Ba1 83.0(6) 2 33_445 ?
P3 P2 Ba1 158.2(7) 2 14_544 ?
P3 P2 Ba1 146.0(5) 15_554 3_665 ?
P3 P2 Ba1 76.8(6) 15_554 20_565 ?
P3 P2 Ba1 69.4(5) 2 25 ?
P3 P2 Ba1 63.5(4) 15_554 14_544 ?
P3 P2 Ba1 66.6(4) 15_554 25 ?
P3 P2 Ba1 101.3(7) 2 20_565 ?
P3 P2 Ba1 88.9(5) 15_554 33_445 ?
P3 P2 P1 12.6(6) 2 6 ?
P3 P2 P1 128.3(6) 15_554 6 ?
P3 P2 P3 135.9(8) 2 15_554 ?
Ba1 P3 Ba1 94.13(4) 3_665 27_445 ?
Ba1 P3 Ba1 155.07(12) 3_665 32 ?
Ba1 P3 Ba1 94.13(4) 2_545 32 ?
Ba1 P3 Ba1 155.07(12) 2_545 27_445 ?
Ba1 P3 Ba1 83.2(4) 27_445 32 ?
Ba1 P3 Ba1 98.2(4) 2_545 3_665 ?
P1 P3 Ba1 83.4(14) 3 2_545 ?
P1 P3 Ba1 126.7(14) 3 3_665 ?
P1 P3 Ba1 71.8(15) 4 32 ?
P1 P3 Ba1 76.0(16) 4 27_445 ?
P1 P3 Ba1 71.8(15) 3 27_445 ?
P1 P3 Ba1 76.0(16) 3 32 ?
P1 P3 Ba1 83.4(14) 4 3_665 ?
P1 P3 Ba1 126.7(14) 4 2_545 ?
P1 P3 P1 137(4) 4 3 ?
P1 P3 P2 137(2) 3 4 ?
P1 P3 P2 137(2) 4 3 ?
P1 P3 P2 131(2) 4 18_544 ?
P1 P3 P2 12.9(12) 3 18_544 ?
P1 P3 P2 14.6(11) 4 4 ?
P1 P3 P2 14.6(11) 3 3 ?
P1 P3 P2 12.9(12) 4 8 ?
P1 P3 P2 131(2) 3 8 ?
P2 P3 Ba1 72.4(4) 4 3_665 ?
P2 P3 Ba1 136.3(7) 4 2_545 ?
P2 P3 Ba1 77.1(4) 8 32 ?
P2 P3 Ba1 136.3(7) 3 3_665 ?
P2 P3 Ba1 83.7(6) 4 32 ?
P2 P3 Ba1 79.4(3) 8 3_665 ?
P2 P3 Ba1 79.4(3) 18_544 2_545 ?
P2 P3 Ba1 139.2(6) 18_544 3_665 ?
P2 P3 Ba1 72.4(4) 3 2_545 ?
P2 P3 Ba1 68.3(6) 4 27_445 ?
P2 P3 Ba1 68.3(6) 3 32 ?
P2 P3 Ba1 83.7(6) 3 27_445 ?
P2 P3 Ba1 139.2(6) 8 2_545 ?
P2 P3 Ba1 64.4(6) 8 27_445 ?
P2 P3 Ba1 77.1(4) 18_544 27_445 ?
P2 P3 Ba1 64.4(6) 18_544 32 ?
P2 P3 P2 7.4(5) 4 8 ?
P2 P3 P2 128.1(11) 8 18_544 ?
P2 P3 P2 7.4(5) 3 18_544 ?
P2 P3 P2 135.3(9) 3 8 ?
P2 P3 P2 142.6(12) 4 3 ?
P2 P3 P2 135.3(9) 4 18_544 ?
Ba1 Br1 Ba1 180.00(3) 21_445 3_665 ?
Ba1 Br1 Ba1 87.58(2) 1_455 20_565 ?
Ba1 Br1 Ba1 92.42(2) 21_445 20_565 ?
Ba1 Br1 Ba1 87.58(2) 21_445 1_455 ?
Ba1 Br1 Ba1 92.42(2) 1_455 2_545 ?
Ba1 Br1 Ba1 92.42(2) 21_445 19_655 ?
Ba1 Br1 Ba1 87.58(2) 3_665 20_565 ?
Ba1 Br1 Ba1 180.000(16) 1_455 19_655 ?
Ba1 Br1 Ba1 92.42(2) 20_565 19_655 ?
Ba1 Br1 Ba1 180.000(16) 2_545 20_565 ?
Ba1 Br1 Ba1 87.58(2) 3_665 19_655 ?
Ba1 Br1 Ba1 92.42(2) 3_665 1_455 ?
Ba1 Br1 Ba1 87.58(2) 2_545 19_655 ?
Ba1 Br1 Ba1 87.58(2) 21_445 2_545 ?
Ba1 Br1 Ba1 92.42(2) 3_665 2_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ba1 P1 P2 Ba1 96.2(3) 3_665 . . 20_565 ?
Ba1 P1 P2 Ba1 -123(7) 20_565 . . 14_544 ?
Ba1 P1 P2 Ba1 -166.0(17) 1_455 . . 33_445 ?
Ba1 P1 P2 Ba1 -80.5(5) 25 . . 20_565 ?
Ba1 P1 P2 Ba1 80.5(5) 20_565 . . 25 ?
Ba1 P1 P2 Ba1 -163.5(3) 33_445 . . 20_565 ?
Ba1 P1 P2 Ba1 156(7) 25 . . 14_544 ?
Ba1 P1 P2 Ba1 30.5(19) 1_455 . . 20_565 ?
Ba1 P1 P2 Ba1 176.7(4) 3_665 . . 25 ?
Ba1 P1 P2 Ba1 -176.7(4) 25 . . 3_665 ?
Ba1 P1 P2 Ba1 163.5(3) 20_565 . . 33_445 ?
Ba1 P1 P2 Ba1 100.3(3) 33_445 . . 3_665 ?
Ba1 P1 P2 Ba1 -27(7) 3_665 . . 14_544 ?
Ba1 P1 P2 Ba1 -96.2(3) 20_565 . . 3_665 ?
Ba1 P1 P2 Ba1 73(7) 33_445 . . 14_544 ?
Ba1 P1 P2 Ba1 -65.7(19) 1_455 . . 3_665 ?
Ba1 P1 P2 Ba1 -93(8) 1_455 . . 14_544 ?
Ba1 P1 P2 Ba1 111(2) 1_455 . . 25 ?
Ba1 P1 P2 Ba1 -82.9(5) 33_445 . . 25 ?
Ba1 P1 P2 Ba1 -100.3(3) 3_665 . . 33_445 ?
Ba1 P1 P2 Ba1 82.9(5) 25 . . 33_445 ?
Ba1 P1 P2 P1 -88(2) 3_665 . . 6 ?
Ba1 P1 P2 P1 113.4(19) 1_455 . . 17_554 ?
Ba1 P1 P2 P1 2.4(18) 25 . . 17_554 ?
Ba1 P1 P2 P1 95(2) 25 . . 6 ?
Ba1 P1 P2 P1 179.2(18) 3_665 . . 17_554 ?
Ba1 P1 P2 P1 12(2) 33_445 . . 6 ?
Ba1 P1 P2 P1 -80.5(15) 33_445 . . 17_554 ?
Ba1 P1 P2 P1 176(2) 20_565 . . 6 ?
Ba1 P1 P2 P1 -154(4) 1_455 . . 6 ?
Ba1 P1 P2 P1 82.9(15) 20_565 . . 17_554 ?
Ba1 P1 P2 P2 -173(8) 3_665 . . 17_554 ?
Ba1 P1 P2 P2 -72(8) 33_445 . . 17_554 ?
Ba1 P1 P2 P2 91(8) 20_565 . . 17_554 ?
Ba1 P1 P2 P2 11(8) 25 . . 17_554 ?
Ba1 P1 P2 P2 122(7) 1_455 . . 17_554 ?
Ba1 P1 P2 P3 -41(6) 3_665 . . 2 ?
Ba1 P1 P2 P3 76.1(16) 20_565 . . 15_554 ?
Ba1 P1 P2 P3 -137(6) 20_565 . . 2 ?
Ba1 P1 P2 P3 142(6) 25 . . 2 ?
Ba1 P1 P2 P3 -107(6) 1_455 . . 2 ?
Ba1 P1 P2 P3 -4(2) 25 . . 15_554 ?
Ba1 P1 P2 P3 -87.4(16) 33_445 . . 15_554 ?
Ba1 P1 P2 P3 59(6) 33_445 . . 2 ?
Ba1 P1 P2 P3 172.3(18) 3_665 . . 15_554 ?
Ba1 P1 P2 P3 106.6(19) 1_455 . . 15_554 ?
P1 P1 P2 Ba1 -12(2) 6 . . 33_445 ?
P1 P1 P2 Ba1 -95(2) 6 . . 25 ?
P1 P1 P2 Ba1 -179.2(18) 17_554 . . 3_665 ?
P1 P1 P2 Ba1 61(8) 6 . . 14_544 ?
P1 P1 P2 Ba1 88(2) 6 . . 3_665 ?
P1 P1 P2 Ba1 -82.9(15) 17_554 . . 20_565 ?
P1 P1 P2 Ba1 -2.4(18) 17_554 . . 25 ?
P1 P1 P2 Ba1 154(8) 17_554 . . 14_544 ?
P1 P1 P2 Ba1 80.5(15) 17_554 . . 33_445 ?
P1 P1 P2 Ba1 -176(2) 6 . . 20_565 ?
P1 P1 P2 P1 93(3) 17_554 . . 6 ?
P1 P1 P2 P1 -93(3) 6 . . 17_554 ?
P1 P1 P2 P2 8(6) 17_554 . . 17_554 ?
P1 P1 P2 P2 -85(8) 6 . . 17_554 ?
P1 P1 P2 P3 -100(3) 6 . . 15_554 ?
P1 P1 P2 P3 47(6) 6 . . 2 ?
P1 P1 P2 P3 -6.9(7) 17_554 . . 15_554 ?
P1 P1 P2 P3 140(6) 17_554 . . 2 ?
P2 P1 P2 Ba1 -150(2) 6 . . 20_565 ?
P2 P1 P2 Ba1 -69(2) 6 . . 25 ?
P2 P1 P2 Ba1 -11(8) 17_554 . . 25 ?
P2 P1 P2 Ba1 173(8) 17_554 . . 3_665 ?
P2 P1 P2 Ba1 114(2) 6 . . 3_665 ?
P2 P1 P2 Ba1 87(8) 6 . . 14_544 ?
P2 P1 P2 Ba1 72(8) 17_554 . . 33_445 ?
P2 P1 P2 Ba1 146(14) 17_554 . . 14_544 ?
P2 P1 P2 Ba1 -91(8) 17_554 . . 20_565 ?
P2 P1 P2 Ba1 14(2) 6 . . 33_445 ?
P2 P1 P2 P1 -8(6) 17_554 . . 17_554 ?
P2 P1 P2 P1 85(8) 17_554 . . 6 ?
P2 P1 P2 P1 26.1(6) 6 . . 6 ?
P2 P1 P2 P1 -67(3) 6 . . 17_554 ?
P2 P1 P2 P2 -59(8) 6 . . 17_554 ?
P2 P1 P2 P3 -15(6) 17_554 . . 15_554 ?
P2 P1 P2 P3 73(6) 6 . . 2 ?
P2 P1 P2 P3 -74(3) 6 . . 15_554 ?
P2 P1 P2 P3 132(7) 17_554 . . 2 ?
P3 P1 P2 Ba1 137(6) 2 . . 20_565 ?
P3 P1 P2 Ba1 -59(6) 2 . . 33_445 ?
P3 P1 P2 Ba1 41(6) 2 . . 3_665 ?
P3 P1 P2 Ba1 14(12) 2 . . 14_544 ?
P3 P1 P2 Ba1 -142(6) 2 . . 25 ?
P3 P1 P2 P1 -140(6) 2 . . 17_554 ?
P3 P1 P2 P1 -47(6) 2 . . 6 ?
P3 P1 P2 P2 -132(7) 2 . . 17_554 ?
P3 P1 P2 P3 -147(5) 2 . . 15_554 ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
