#------------------------------------------------------------------------------
#$Date: 2019-11-23 18:37:30 +0200 (Sat, 23 Nov 2019) $
#$Revision: 234471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/50/7125054.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125054
loop_
_publ_author_name
'Fard, Z. H.'
'Kalinovskyy, Y.'
'Spasyuk, D. M.'
'Blight, B. A.'
'Shimizu, G. K. H.'
_publ_section_title
;
 Alkaline-earth phosphonate MOFs with reversible hydration-dependent
 fluorescence.
;
_journal_issue                   87
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12865
_journal_page_last               12868
_journal_paper_doi               10.1039/c6cc06490f
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C46 H27.41 Ba3.99 N2 O16'
_chemical_formula_sum            'C46 H29.41 Ba3.99 Br0 N2 O20 P6'
_chemical_formula_weight         1664.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-05 deposited with the CCDC.
2016-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.611(9)
_cell_length_b                   8.5490(17)
_cell_length_c                   34.589(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.45
_cell_volume                     12535(4)
_computing_cell_refinement       'Mosflm, (Leslie, 2007)'
_computing_data_collection       'MxDC, (Fodje, 2012)'
_computing_data_reduction        'Mosflm, (Leslie, 2007)'
_computing_molecular_graphics    'ShelXle (HÃ1/4bschle, 2011)'
_computing_publication_material  'LinXTL v.  5.5.2 (Spasyuk, 2009)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MAR300 CCD'
_diffrn_measurement_method       'κ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.688790
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            44495
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.661
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.695
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6344
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.002
_platon_squeeze_details
;
;
_refine_diff_density_max         2.127
_refine_diff_density_min         -1.146
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       0.00058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         12103
_refine_ls_number_restraints     2298
_refine_ls_restrained_S_all      2.683
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0873
_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)+(0.1025P)²+459.9994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10321
_reflns_number_total             12103
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc06490f2.cif
_cod_data_source_block           zf109_a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7125054
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Ba2 Ba 0.71164(2) -0.09558(7) 0.69540(2) 0.0342(2) Uani 1 1 d . U . . .
C7 C 0.4277(2) 0.4570(12) 0.6128(3) 0.041(2) Uani 1 1 d D U . . .
C8 C 0.41532(19) 0.4207(10) 0.5736(2) 0.038(2) Uani 1 1 d D U . . .
H8 H 0.4288 0.3901 0.5571 0.045 Uiso 1 1 calc R U . . .
C9 C 0.38326(18) 0.4286(10) 0.5583(2) 0.034(2) Uani 1 1 d D U . . .
C10 C 0.3636(2) 0.4725(9) 0.5818(2) 0.034(2) Uani 1 1 d D U . . .
H10 H 0.3415 0.4777 0.5711 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3758(2) 0.5091(11) 0.6212(2) 0.036(2) Uani 1 1 d D U . . .
N1 N 0.4081(2) 0.5047(13) 0.6369(3) 0.047(2) Uani 1 1 d . U . . .
C22 C 0.31540(17) 0.6077(10) 0.6986(2) 0.0292(17) Uani 1 1 d D U . . .
C19 C 0.35487(18) 0.5419(11) 0.6481(2) 0.0340(18) Uani 1 1 d D U . . .
C23A C 0.3069(2) 0.4912(14) 0.6689(3) 0.0326(18) Uani 0.717(9) 1 d D U P A 1
H23A H 0.2879 0.4341 0.6662 0.039 Uiso 0.717(9) 1 calc R U P A 1
C21A C 0.3429(3) 0.6870(13) 0.7022(3) 0.0339(17) Uani 0.717(9) 1 d D U P A 1
H21A H 0.3486 0.7653 0.7221 0.041 Uiso 0.717(9) 1 calc R U P A 1
C20A C 0.3630(2) 0.6558(14) 0.6772(3) 0.0343(17) Uani 0.717(9) 1 d D U P A 1
H20A H 0.3822 0.7122 0.6801 0.041 Uiso 0.717(9) 1 calc R U P A 1
C24A C 0.3264(2) 0.4620(13) 0.6441(3) 0.0337(19) Uani 0.717(9) 1 d D U P A 1
H24A H 0.3204 0.3858 0.6237 0.040 Uiso 0.717(9) 1 calc R U P A 1
C20B C 0.3642(4) 0.506(4) 0.6884(5) 0.034(2) Uani 0.283(9) 1 d D U P A 2
H20B H 0.3843 0.4602 0.6988 0.041 Uiso 0.283(9) 1 calc R U P A 2
C21B C 0.3445(5) 0.537(4) 0.7132(3) 0.034(2) Uani 0.283(9) 1 d D U P A 2
H21B H 0.3508 0.5100 0.7406 0.041 Uiso 0.283(9) 1 calc R U P A 2
C23B C 0.3085(4) 0.667(3) 0.6596(5) 0.033(2) Uani 0.283(9) 1 d D U P A 2
H23B H 0.2912 0.7358 0.6509 0.039 Uiso 0.283(9) 1 calc R U P A 2
C24B C 0.3268(5) 0.624(4) 0.6341(3) 0.0337(19) Uani 0.283(9) 1 d D U P A 2
H24B H 0.3203 0.6497 0.6067 0.040 Uiso 0.283(9) 1 calc R U P A 2
C25 C 0.6868(2) 0.1015(10) 0.5641(2) 0.039(2) Uani 1 1 d D U . . .
C26 C 0.6938(2) -0.0157(12) 0.5394(2) 0.055(3) Uani 1 1 d D U . . .
H26 H 0.7118 -0.0807 0.5484 0.065 Uiso 1 1 calc R U . . .
C27 C 0.6745(2) -0.0371(11) 0.5014(2) 0.053(3) Uani 1 1 d D U . . .
H27 H 0.6792 -0.1167 0.4845 0.063 Uiso 1 1 calc R U . . .
C28 C 0.6483(2) 0.0577(11) 0.4882(2) 0.041(2) Uani 1 1 d D U . . .
C29 C 0.6408(3) 0.1736(12) 0.5118(3) 0.066(4) Uani 1 1 d D U . . .
H29 H 0.6228 0.2380 0.5026 0.079 Uiso 1 1 calc R U . . .
C30 C 0.6609(3) 0.1958(13) 0.5512(3) 0.067(4) Uani 1 1 d D U . . .
H30 H 0.6561 0.2754 0.5680 0.080 Uiso 1 1 calc R U . . .
C31 C 0.6262(2) 0.0289(12) 0.4480(3) 0.042(2) Uani 1 1 d D U . . .
N2 N 0.6384(2) -0.0178(13) 0.4167(3) 0.047(2) Uani 1 1 d . U . . .
C33 C 0.6181(2) -0.0409(12) 0.3805(3) 0.039(2) Uani 1 1 d D U . . .
C34 C 0.5865(2) -0.0126(12) 0.3754(3) 0.051(3) Uani 1 1 d D U . . .
H34 H 0.5726 -0.0270 0.3501 0.061 Uiso 1 1 calc R U . . .
C35 C 0.5750(3) 0.0368(13) 0.4072(3) 0.063(3) Uani 1 1 d D U . . .
C36 C 0.5947(2) 0.0579(11) 0.4437(3) 0.048(3) Uani 1 1 d D U . . .
H36 H 0.5868 0.0919 0.4657 0.058 Uiso 1 1 calc R U . . .
C37 C 0.6310(2) -0.0870(11) 0.3452(3) 0.040(2) Uani 1 1 d D U . . .
C38 C 0.6597(2) -0.0288(11) 0.3413(3) 0.047(3) Uani 1 1 d D U . . .
H38 H 0.6722 0.0331 0.3619 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6703(2) -0.0602(11) 0.3074(2) 0.048(3) Uani 1 1 d D U . . .
H39 H 0.6901 -0.0201 0.3049 0.058 Uiso 1 1 calc R U . . .
C40 C 0.6525(2) -0.1487(11) 0.2775(3) 0.043(2) Uani 1 1 d D U . . .
C41 C 0.6242(2) -0.2065(13) 0.2817(3) 0.061(4) Uani 1 1 d D U . . .
H41 H 0.6118 -0.2690 0.2613 0.074 Uiso 1 1 calc R U . . .
C42 C 0.6138(3) -0.1750(13) 0.3154(3) 0.062(4) Uani 1 1 d D U . . .
H42 H 0.5940 -0.2157 0.3177 0.074 Uiso 1 1 calc R U . . .
O7 O 0.26804(17) 0.5057(8) 0.72920(18) 0.0349(15) Uani 1 1 d . U . . .
O8 O 0.27299(18) 0.7980(9) 0.7218(2) 0.0397(16) Uani 1 1 d . U . . .
O9 O 0.31137(16) 0.6518(8) 0.77430(17) 0.0300(14) Uani 1 1 d . U . . .
O10 O 0.6896(2) 0.1559(9) 0.64171(19) 0.0443(17) Uani 1 1 d . U . B 1
O11 O 0.7290(3) 0.2869(12) 0.6127(3) 0.069(3) Uani 1 1 d D U . B 1
O12 O 0.7313(2) -0.0086(11) 0.6237(2) 0.054(2) Uani 1 1 d . U . C 1
O13 O 0.69926(17) -0.1627(9) 0.2382(2) 0.0380(16) Uani 1 1 d . U . . .
O14 O 0.65115(18) -0.0154(12) 0.2061(2) 0.053(2) Uani 1 1 d . U . . .
O15 O 0.6506(2) -0.3072(12) 0.2093(2) 0.059(2) Uani 1 1 d . U . . .
O1A O 0.5834(4) 0.354(2) 0.6515(5) 0.072(3) Uani 0.595(10) 1 d D U P B 1
O2A O 0.5673(4) 0.163(2) 0.6970(5) 0.072(4) Uani 0.595(10) 1 d D U P B 1
O3A O 0.5775(5) 0.438(2) 0.7178(5) 0.064(4) Uani 0.595(10) 1 d D U P B 1
O1B O 0.5781(7) 0.2528(16) 0.6827(7) 0.077(3) Uani 0.405(10) 1 d D U P B 2
O2B O 0.5843(5) 0.493(3) 0.6457(5) 0.075(3) Uani 0.405(10) 1 d D U P B 2
O3B O 0.5795(7) 0.514(3) 0.7152(7) 0.063(5) Uani 0.405(10) 1 d D U P B 2
O1O O 0.75494(16) 0.6620(8) 0.69517(18) 0.0323(14) Uani 1 1 d D U . . .
P3 P 0.28996(6) 0.6448(3) 0.73209(6) 0.0250(5) Uani 1 1 d . U . . .
P4 P 0.71054(8) 0.1300(4) 0.61292(7) 0.0431(7) Uani 1 1 d . U . . .
P5 P 0.66398(7) -0.1605(4) 0.23086(7) 0.0454(8) Uani 1 1 d . U . . .
P1A P 0.56607(14) 0.3385(12) 0.6828(2) 0.0593(18) Uani 0.595(10) 1 d . U P B 1
P1B P 0.5695(3) 0.4264(15) 0.6781(3) 0.067(2) Uani 0.405(10) 1 d D U P B 2
C6A C 0.5039(5) 0.383(3) 0.6861(8) 0.058(2) Uani 0.462(11) 1 d D U P B 1
H6A H 0.5110 0.3602 0.7137 0.070 Uiso 0.462(11) 1 calc R U P B 1
C4A C 0.4615(5) 0.446(3) 0.6304(7) 0.052(2) Uani 0.462(11) 1 d D U P B 1
C1A C 0.5252(5) 0.387(2) 0.6628(6) 0.057(2) Uani 0.462(11) 1 d D U P B 1
C5A C 0.4724(5) 0.412(3) 0.6705(6) 0.056(2) Uani 0.462(11) 1 d D U P B 1
H5A H 0.4580 0.4094 0.6872 0.067 Uiso 0.462(11) 1 calc R U P B 1
C3A C 0.4832(4) 0.450(2) 0.6072(6) 0.054(2) Uani 0.462(11) 1 d D U P B 1
H3A H 0.4763 0.4737 0.5797 0.065 Uiso 0.462(11) 1 calc R U P B 1
C2A C 0.5144(4) 0.421(2) 0.6232(6) 0.056(2) Uani 0.462(11) 1 d D U P B 1
H2A H 0.5288 0.4247 0.6065 0.068 Uiso 0.462(11) 1 calc R U P B 1
C3B C 0.4796(4) 0.339(2) 0.6115(5) 0.055(2) Uani 0.538(11) 1 d D U P B 2
H3B H 0.4695 0.2727 0.5902 0.066 Uiso 0.538(11) 1 calc R U P B 2
C2B C 0.5118(4) 0.332(2) 0.6253(5) 0.057(2) Uani 0.538(11) 1 d D U P B 2
H2B H 0.5238 0.2612 0.6136 0.068 Uiso 0.538(11) 1 calc R U P B 2
C4B C 0.4618(4) 0.440(2) 0.6281(6) 0.052(2) Uani 0.538(11) 1 d D U P B 2
C6B C 0.5095(4) 0.531(3) 0.6739(6) 0.059(2) Uani 0.538(11) 1 d D U P B 2
H6B H 0.5197 0.5967 0.6952 0.071 Uiso 0.538(11) 1 calc R U P B 2
C1B C 0.5265(5) 0.428(2) 0.6564(5) 0.059(2) Uani 0.538(11) 1 d D U P B 2
C5B C 0.4772(4) 0.535(2) 0.6592(5) 0.057(2) Uani 0.538(11) 1 d D U P B 2
H5B H 0.4651 0.6058 0.6707 0.068 Uiso 0.538(11) 1 calc R U P B 2
Ba4A Ba 0.37468(10) 0.2601(9) 0.30031(7) 0.0481(14) Uani 0.361(8) 1 d . U P D 1
Ba4B Ba 0.37015(12) 0.361(2) 0.30243(15) 0.035(3) Uani 0.32(2) 1 d . U P D 2
Ba4C Ba 0.37467(17) 0.4233(14) 0.3076(2) 0.0395(11) Uani 0.317(18) 1 d . . P E
3
Ba1B Ba 0.62161(12) 0.0656(8) 0.63214(8) 0.0382(14) Uani 0.293(7) 1 d . U P B 1
Ba1A Ba 0.63050(9) 0.1547(15) 0.63422(7) 0.035(2) Uani 0.37(2) 1 d . U P B 2
Ba1C Ba 0.6258(2) 0.237(3) 0.63119(18) 0.058(3) Uani 0.326(18) 1 d . . P F 3
Ba3B Ba 0.7096(5) 0.4144(11) 0.6909(3) 0.0285(17) Uani 0.35(4) 1 d . U P B 1
Ba3A Ba 0.71713(19) 0.4005(8) 0.69358(15) 0.0273(7) Uani 0.65(4) 1 d . U P B 2
C47A C 0.5219(4) 0.114(2) 0.3676(4) 0.063(2) Uani 0.586(7) 1 d DG U P D 1
C43A C 0.5405(3) 0.057(2) 0.4030(5) 0.063(2) Uani 0.586(7) 1 d DG U P D 1
C45A C 0.5265(3) 0.011(2) 0.4335(4) 0.064(2) Uani 0.586(7) 1 d DG U P D 1
H45A H 0.5392 -0.0282 0.4577 0.077 Uiso 0.586(7) 1 calc R U P D 1
C44A C 0.4940(3) 0.022(2) 0.4284(4) 0.065(2) Uani 0.586(7) 1 d DG U P D 1
H44A H 0.4845 -0.0090 0.4492 0.078 Uiso 0.586(7) 1 calc R U P D 1
C46A C 0.4755(3) 0.080(2) 0.3930(5) 0.064(2) Uani 0.586(7) 1 d DG U P D 1
C48A C 0.4894(3) 0.126(2) 0.3626(4) 0.064(2) Uani 0.586(7) 1 d DG U P D 1
H48A H 0.4767 0.1647 0.3383 0.077 Uiso 0.586(7) 1 calc R U P D 1
C44B C 0.5417(4) 0.088(3) 0.3998(7) 0.063(2) Uani 0.414(7) 1 d DG U P D 2
C45B C 0.5325(4) 0.202(3) 0.4236(6) 0.064(2) Uani 0.414(7) 1 d DG U P D 2
H45B H 0.5480 0.2546 0.4432 0.077 Uiso 0.414(7) 1 calc R U P D 2
C43B C 0.5008(5) 0.239(2) 0.4186(6) 0.065(2) Uani 0.414(7) 1 d DG U P D 2
H43B H 0.4946 0.3165 0.4348 0.077 Uiso 0.414(7) 1 calc R U P D 2
C46B C 0.4782(4) 0.162(3) 0.3898(7) 0.064(2) Uani 0.414(7) 1 d DG U P D 2
C47B C 0.4873(5) 0.048(3) 0.3661(6) 0.064(2) Uani 0.414(7) 1 d DG U P D 2
H47B H 0.4718 -0.0042 0.3464 0.076 Uiso 0.414(7) 1 calc R U P D 2
C48B C 0.5190(5) 0.011(2) 0.3711(7) 0.063(2) Uani 0.414(7) 1 d DG U P D 2
H48B H 0.5253 -0.0662 0.3548 0.076 Uiso 0.414(7) 1 calc R U P D 2
O16A O 0.4299(5) 0.2665(15) 0.3994(5) 0.086(4) Uani 0.586(7) 1 d D U P D 1
O17A O 0.4218(4) -0.0113(19) 0.4164(5) 0.077(4) Uani 0.586(7) 1 d D U P D 1
O18A O 0.4172(4) 0.060(2) 0.3457(3) 0.073(3) Uani 0.586(7) 1 d D U P D 1
P6A P 0.43417(15) 0.0964(10) 0.3881(2) 0.0620(17) Uani 0.586(7) 1 d D U P D 1
P6B P 0.4367(2) 0.1965(16) 0.3892(3) 0.064(2) Uani 0.414(7) 1 d D U P D 2
O17B O 0.4274(6) 0.100(2) 0.4216(6) 0.067(4) Uani 0.414(7) 1 d D U P D 2
O16B O 0.4352(7) 0.3678(19) 0.4025(6) 0.082(5) Uani 0.414(7) 1 d D U P D 2
O18B O 0.4176(5) 0.192(3) 0.3463(4) 0.071(4) Uani 0.414(7) 1 d D U P D 2
C15A C 0.3761(2) 0.2758(13) 0.4528(2) 0.037(2) Uani 0.682(11) 1 d G U P D 1
H15A H 0.3882 0.2151 0.4388 0.045 Uiso 0.682(11) 1 calc R U P D 1
C18A C 0.38688(19) 0.2984(13) 0.4936(2) 0.036(2) Uani 0.682(11) 1 d G U P D 1
H18A H 0.4063 0.2532 0.5074 0.043 Uiso 0.682(11) 1 calc R U P D 1
C14A C 0.3692(2) 0.3872(14) 0.51415(19) 0.036(2) Uani 0.682(11) 1 d G U P D 1
C17A C 0.3409(2) 0.4534(13) 0.4940(3) 0.040(2) Uani 0.682(11) 1 d G U P D 1
H17A H 0.3288 0.5141 0.5080 0.048 Uiso 0.682(11) 1 calc R U P D 1
C13A C 0.3301(2) 0.4308(13) 0.4532(3) 0.041(2) Uani 0.682(11) 1 d G U P D 1
H13A H 0.3107 0.4760 0.4395 0.049 Uiso 0.682(11) 1 calc R U P D 1
C16A C 0.3478(2) 0.3420(13) 0.43266(19) 0.039(2) Uani 0.682(11) 1 d G U P D 1
C16B C 0.3484(5) 0.384(3) 0.4343(4) 0.039(2) Uani 0.318(11) 1 d G U P D 2
C13B C 0.3804(4) 0.410(3) 0.4497(5) 0.038(2) Uani 0.318(11) 1 d G U P D 2
H13B H 0.3943 0.4190 0.4323 0.045 Uiso 0.318(11) 1 calc R U P D 2
C15B C 0.3921(4) 0.424(3) 0.4906(5) 0.037(2) Uani 0.318(11) 1 d G U P D 2
H15B H 0.4140 0.4422 0.5011 0.044 Uiso 0.318(11) 1 calc R U P D 2
C14B C 0.3719(5) 0.411(3) 0.5160(4) 0.036(2) Uani 0.318(11) 1 d G U P D 2
C18B C 0.3399(5) 0.385(3) 0.5005(6) 0.039(2) Uani 0.318(11) 1 d G U P D 2
H18B H 0.3260 0.3758 0.5179 0.046 Uiso 0.318(11) 1 calc R U P D 2
C17B C 0.3282(4) 0.371(3) 0.4597(6) 0.040(2) Uani 0.318(11) 1 d G U P D 2
H17B H 0.3063 0.3526 0.4491 0.048 Uiso 0.318(11) 1 calc R U P D 2
O6A O 0.3002(2) 0.3412(13) 0.3671(3) 0.046(3) Uani 0.792(11) 1 d D U P D 1
O5A O 0.3486(2) 0.1903(12) 0.3643(3) 0.047(2) Uani 0.792(11) 1 d D U P D 1
O4A O 0.3483(3) 0.4804(14) 0.3625(3) 0.052(3) Uani 0.792(11) 1 d D U P D 1
P2A P 0.33575(9) 0.3346(8) 0.37949(10) 0.0412(12) Uani 0.792(11) 1 d D U P D 1
P2B P 0.3312(3) 0.415(2) 0.3835(4) 0.032(3) Uani 0.208(11) 1 d D U P D 2
O4B O 0.3487(7) 0.546(3) 0.3677(10) 0.028(5) Uani 0.208(11) 1 d D U P D 2
O6B O 0.2967(5) 0.463(5) 0.3782(11) 0.044(6) Uani 0.208(11) 1 d D U P D 2
O5B O 0.3366(10) 0.261(3) 0.3641(11) 0.038(5) Uani 0.208(11) 1 d D U P D 2
O19 O 0.7546(3) 0.7118(17) 0.6117(4) 0.120(5) Uani 1 1 d D . . . .
H19W H 0.7619 0.7329 0.6363 0.180 Uiso 1 1 d DR U . . .
H19Q H 0.7553 0.6113 0.6114 0.180 Uiso 1 1 d DR U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O7 Ba2 O9 119.3(2) 3_545 2_646
O7 Ba2 O13 77.2(2) 3_545 6_556
O9 Ba2 O13 107.0(2) 2_646 6_556
O7 Ba2 O1O 71.5(2) 3_545 1_545
O9 Ba2 O1O 73.84(19) 2_646 1_545
O13 Ba2 O1O 143.4(2) 6_556 1_545
O7 Ba2 O10 100.3(2) 3_545 .
O9 Ba2 O10 139.2(2) 2_646 .
O13 Ba2 O10 70.8(2) 6_556 .
O1O Ba2 O10 132.7(2) 1_545 .
O7 Ba2 O12 82.0(2) 3_545 .
O9 Ba2 O12 138.5(2) 2_646 .
O13 Ba2 O12 112.6(2) 6_556 .
O1O Ba2 O12 81.5(2) 1_545 .
O10 Ba2 O12 51.2(2) . .
O7 Ba2 O14 128.5(2) 3_545 6_556
O9 Ba2 O14 77.3(2) 2_646 6_556
O13 Ba2 O14 51.5(2) 6_556 6_556
O1O Ba2 O14 150.8(2) 1_545 6_556
O10 Ba2 O14 70.2(2) . 6_556
O12 Ba2 O14 119.0(2) . 6_556
O7 Ba2 O8 71.9(2) 3_545 2_646
O9 Ba2 O8 52.50(19) 2_646 2_646
O13 Ba2 O8 75.8(2) 6_556 2_646
O1O Ba2 O8 76.92(19) 1_545 2_646
O10 Ba2 O8 146.6(2) . 2_646
O12 Ba2 O8 150.3(2) . 2_646
O14 Ba2 O8 89.0(2) 6_556 2_646
O7 Ba2 O5B 156.6(7) 3_545 5_656
O9 Ba2 O5B 67.4(7) 2_646 5_656
O13 Ba2 O5B 123.9(7) 6_556 5_656
O1O Ba2 O5B 90.8(7) 1_545 5_656
O14 Ba2 O5B 74.0(7) 6_556 5_656
O8 Ba2 O5B 119.8(7) 2_646 5_656
O7 Ba2 O6A 123.0(2) 3_545 5_656
O9 Ba2 O6A 72.5(2) 2_646 5_656
O13 Ba2 O6A 157.9(2) 6_556 5_656
O1O Ba2 O6A 58.5(2) 1_545 5_656
O10 Ba2 O6A 94.9(2) . 5_656
O12 Ba2 O6A 66.1(3) . 5_656
O14 Ba2 O6A 108.4(2) 6_556 5_656
O8 Ba2 O6A 116.9(2) 2_646 5_656
O7 Ba2 O5A 164.6(2) 3_545 5_656
O9 Ba2 O5A 73.1(2) 2_646 5_656
O13 Ba2 O5A 109.1(2) 6_556 5_656
O1O Ba2 O5A 106.0(2) 1_545 5_656
O10 Ba2 O5A 69.8(3) . 5_656
O12 Ba2 O5A 82.6(3) . 5_656
O14 Ba2 O5A 60.6(2) 6_556 5_656
O8 Ba2 O5A 122.9(2) 2_646 5_656
O6A Ba2 O5A 49.0(3) 5_656 5_656
O7 Ba2 P3 93.86(15) 3_545 2_646
O9 Ba2 P3 26.62(13) 2_646 2_646
O13 Ba2 P3 94.95(16) 6_556 2_646
O1O Ba2 P3 69.29(13) 1_545 2_646
O10 Ba2 P3 156.85(17) . 2_646
O12 Ba2 P3 150.20(18) . 2_646
O14 Ba2 P3 86.65(18) 6_556 2_646
O8 Ba2 P3 26.56(15) 2_646 2_646
O5B Ba2 P3 93.9(7) 5_656 2_646
O6A Ba2 P3 92.6(2) 5_656 2_646
O5A Ba2 P3 99.5(2) 5_656 2_646
C8 C7 N1 120.3(8) . .
C8 C7 C4A 121.6(11) . .
N1 C7 C4A 118.1(11) . .
C8 C7 C4B 117.9(11) . .
N1 C7 C4B 121.8(10) . .
C7 C8 C9 119.9(8) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 120.5(7) . .
C10 C9 C14B 121.3(11) . .
C8 C9 C14B 117.6(10) . .
C10 C9 C14A 119.5(7) . .
C8 C9 C14A 120.0(7) . .
C9 C10 C11 119.9(8) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C11 N1 120.4(8) . .
C10 C11 C19 120.8(8) . .
N1 C11 C19 118.6(7) . .
C11 N1 C7 118.9(8) . .
C21B C22 C23B 118.4(6) . .
C21A C22 C23A 119.3(5) . .
C21A C22 P3 121.1(5) . .
C21B C22 P3 119.3(6) . .
C23B C22 P3 121.8(6) . .
C23A C22 P3 119.6(5) . .
C20B C19 C24B 119.0(6) . .
C20A C19 C24A 119.1(5) . .
C20A C19 C11 120.0(7) . .
C20B C19 C11 120.7(8) . .
C24B C19 C11 120.0(8) . .
C24A C19 C11 120.9(7) . .
C24A C23A C22 119.4(6) . .
C24A C23A H23A 120.3 . .
C22 C23A H23A 120.3 . .
C22 C21A C20A 121.3(6) . .
C22 C21A Ba4A 107.5(6) . 6_566
C20A C21A Ba4A 118.6(8) . 6_566
C22 C21A H21A 119.3 . .
C20A C21A H21A 119.3 . .
Ba4A C21A H21A 37.2 6_566 .
C19 C20A C21A 119.6(6) . .
C19 C20A H20A 120.2 . .
C21A C20A H20A 120.2 . .
C23A C24A C19 121.3(6) . .
C23A C24A H24A 119.4 . .
C19 C24A H24A 119.4 . .
C21B C20B C19 120.2(8) . .
C21B C20B H20B 119.9 . .
C19 C20B H20B 119.9 . .
C20B C21B C22 120.6(8) . .
C20B C21B Ba4B 122.3(16) . 6_566
C22 C21B Ba4B 108.7(10) . 6_566
C20B C21B H21B 119.7 . .
C22 C21B H21B 119.7 . .
Ba4B C21B H21B 30.4 6_566 .
C24B C23B C22 119.8(8) . .
C24B C23B H23B 120.1 . .
C22 C23B H23B 120.1 . .
C23B C24B C19 120.5(8) . .
C23B C24B H24B 119.7 . .
C19 C24B H24B 119.7 . .
C30 C25 C26 120.2(8) . .
C30 C25 P4 118.7(6) . .
C26 C25 P4 121.1(7) . .
C27 C26 C25 119.9(8) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C28 C27 C26 120.2(7) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C29 C28 C27 121.2(7) . .
C29 C28 C31 118.4(8) . .
C27 C28 C31 120.3(7) . .
C28 C29 C30 118.7(9) . .
C28 C29 H29 120.7 . .
C30 C29 H29 120.7 . .
C25 C30 C29 120.0(9) . .
C25 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C36 C31 N2 122.2(9) . .
C36 C31 C28 118.5(8) . .
N2 C31 C28 119.2(8) . .
C33 N2 C31 118.2(9) . .
N2 C33 C34 120.6(8) . .
N2 C33 C37 119.4(8) . .
C34 C33 C37 119.8(8) . .
C33 C34 C35 119.8(8) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C36 C35 C34 120.7(9) . .
C36 C35 C44B 119.9(12) . .
C34 C35 C44B 118.8(12) . .
C36 C35 C43A 118.5(10) . .
C34 C35 C43A 120.6(10) . .
C35 C36 C31 118.3(8) . .
C35 C36 H36 120.8 . .
C31 C36 H36 120.8 . .
C42 C37 C38 118.5(8) . .
C42 C37 C33 121.0(8) . .
C38 C37 C33 120.3(8) . .
C37 C38 C39 120.4(8) . .
C37 C38 H38 119.8 . .
C39 C38 H38 119.8 . .
C40 C39 C38 120.2(8) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 119.0(7) . .
C39 C40 P5 118.7(6) . .
C41 C40 P5 121.6(7) . .
C40 C41 C42 120.6(9) . .
C40 C41 H41 119.7 . .
C42 C41 H41 119.7 . .
C37 C42 C41 121.3(9) . .
C37 C42 H42 119.4 . .
C41 C42 H42 119.4 . .
P3 O7 Ba2 143.5(4) . 3_455
P3 O7 Ba3A 101.1(4) . 2_656
Ba2 O7 Ba3A 108.0(3) 3_455 2_656
P3 O7 Ba3B 94.9(5) . 2_656
Ba2 O7 Ba3B 114.8(5) 3_455 2_656
P3 O8 Ba3A 139.4(5) . 3_455
P3 O8 Ba3B 139.5(5) . 3_455
P3 O8 Ba2 93.0(3) . 2_666
Ba3A O8 Ba2 104.2(3) 3_455 2_666
Ba3B O8 Ba2 103.5(3) 3_455 2_666
P3 O9 Ba4B 134.4(4) . 6_566
P3 O9 Ba3B 101.8(5) . 2_656
P3 O9 Ba2 101.7(3) . 2_666
Ba4B O9 Ba2 108.9(4) 6_566 2_666
Ba3B O9 Ba2 103.8(3) 2_656 2_666
P3 O9 Ba4A 130.4(4) . 6_566
Ba3B O9 Ba4A 118.9(5) 2_656 6_566
Ba2 O9 Ba4A 95.1(2) 2_666 6_566
P3 O9 Ba4C 134.4(4) . 6_566
Ba2 O9 Ba4C 116.4(3) 2_666 6_566
P3 O9 Ba3A 96.8(3) . 2_656
Ba4B O9 Ba3A 108.3(4) 6_566 2_656
Ba2 O9 Ba3A 102.5(2) 2_666 2_656
P4 O10 Ba3B 111.4(5) . .
P4 O10 Ba2 98.9(4) . .
Ba3B O10 Ba2 100.9(3) . .
P4 O10 Ba1B 128.3(4) . .
Ba3B O10 Ba1B 115.3(5) . .
Ba2 O10 Ba1B 92.9(2) . .
P4 O11 Ba3B 92.8(5) . .
P4 O12 Ba2 97.7(4) . .
P5 O13 Ba3A 109.0(4) . 6
P5 O13 Ba2 102.7(4) . 6
Ba3A O13 Ba2 99.8(3) 6 6
P5 O13 Ba3B 102.2(6) . 6
Ba2 O13 Ba3B 102.7(3) 6 6
P5 O14 Ba4A 151.0(4) . 2_655
P5 O14 Ba1B 116.3(5) . 6
Ba4A O14 Ba1B 87.7(3) 2_655 6
P5 O14 Ba1A 98.9(5) . 6
P5 O14 Ba2 96.4(4) . 6
Ba4A O14 Ba2 94.7(3) 2_655 6
Ba1B O14 Ba2 100.4(2) 6 6
Ba1A O14 Ba2 98.1(3) 6 6
P5 O14 Ba1C 89.1(5) . 6
Ba2 O14 Ba1C 103.9(3) 6 6
P5 O15 Ba4C 163.4(5) . 2_645
P5 O15 Ba1C 108.9(7) . 6
Ba4C O15 Ba1C 85.7(6) 2_645 6
P5 O15 Ba1A 94.1(5) . 6
P5 O15 Ba3B 96.2(5) . 6
P5 O15 Ba4B 158.7(5) . 2_645
Ba1A O15 Ba4B 107.1(4) 6 2_645
P5 O15 Ba3A 91.7(4) . 6
Ba1A O15 Ba3A 93.2(2) 6 6
Ba4B O15 Ba3A 89.9(3) 2_645 6
P1A O1A Ba1B 118.5(10) . .
P1B O1B Ba1A 112.5(13) . .
P1B O2B Ba4B 93.3(10) . 5_666
P1B O3B Ba4B 95.6(13) . 5_666
Ba3A O1O Ba2 101.4(3) . 1_565
Ba2 O1O Ba3B 95.1(4) 1_565 .
O8 P3 O7 113.6(4) . .
O8 P3 O9 110.2(4) . .
O7 P3 O9 109.0(4) . .
O8 P3 C22 110.0(4) . .
O7 P3 C22 107.0(4) . .
O9 P3 C22 106.7(4) . .
O8 P3 Ba3B 128.1(4) . 2_656
O7 P3 Ba3B 57.9(4) . 2_656
O9 P3 Ba3B 51.1(4) . 2_656
C22 P3 Ba3B 121.5(4) . 2_656
O8 P3 Ba2 60.4(3) . 2_666
O7 P3 Ba2 116.4(3) . 2_666
O9 P3 Ba2 51.7(3) . 2_666
C22 P3 Ba2 135.7(3) . 2_666
Ba3B P3 Ba2 77.86(16) 2_656 2_666
O8 P3 Ba3A 126.1(3) . 2_656
O7 P3 Ba3A 52.9(3) . 2_656
O9 P3 Ba3A 56.4(3) . 2_656
C22 P3 Ba3A 123.9(3) . 2_656
Ba2 P3 Ba3A 79.56(12) 2_666 2_656
O8 P3 Ba4B 119.7(4) . 6_566
O7 P3 Ba4B 120.5(4) . 6_566
O9 P3 Ba4B 28.6(3) . 6_566
C22 P3 Ba4B 78.1(3) . 6_566
Ba2 P3 Ba4B 72.89(18) 2_666 6_566
Ba3A P3 Ba4B 74.8(2) 2_656 6_566
O12 P4 O10 112.1(5) . .
O12 P4 O11 113.7(6) . .
O10 P4 O11 105.5(5) . .
O12 P4 C25 108.4(5) . .
O10 P4 C25 109.7(4) . .
O11 P4 C25 107.3(5) . .
O12 P4 Ba2 56.9(3) . .
O10 P4 Ba2 55.2(3) . .
O11 P4 Ba2 125.4(4) . .
C25 P4 Ba2 127.1(3) . .
C25 P4 Ba3A 138.6(4) . .
Ba2 P4 Ba3A 74.50(12) . .
O12 P4 Ba3B 117.3(4) . .
O10 P4 Ba3B 45.8(4) . .
O11 P4 Ba3B 61.7(4) . .
C25 P4 Ba3B 133.6(4) . .
Ba2 P4 Ba3B 76.10(15) . .
C25 P4 Ba1A 80.3(3) . .
Ba2 P4 Ba1A 72.51(14) . .
Ba3A P4 Ba1A 73.61(18) . .
O13 P5 O15 109.7(5) . .
O13 P5 O14 109.2(4) . .
O15 P5 O14 110.4(5) . .
O13 P5 C40 109.8(4) . .
O15 P5 C40 109.5(5) . .
O14 P5 C40 108.2(5) . .
O13 P5 Ba1A 111.2(3) . 6
O15 P5 Ba1A 59.0(4) . 6
O14 P5 Ba1A 53.9(4) . 6
C40 P5 Ba1A 138.8(3) . 6
O13 P5 Ba2 52.1(3) . 6
O15 P5 Ba2 123.4(3) . 6
O14 P5 Ba2 57.2(3) . 6
C40 P5 Ba2 127.1(3) . 6
Ba1A P5 Ba2 77.93(18) 6 6
O13 P5 Ba3B 52.7(4) . 6
O15 P5 Ba3B 58.0(5) . 6
O14 P5 Ba3B 117.1(3) . 6
C40 P5 Ba3B 134.7(4) . 6
Ba2 P5 Ba3B 78.6(2) 6 6
O13 P5 Ba1C 113.2(3) . 6
O15 P5 Ba1C 47.2(5) . 6
O14 P5 Ba1C 65.0(5) . 6
C40 P5 Ba1C 136.2(3) . 6
Ba2 P5 Ba1C 87.4(3) 6 6
O13 P5 Ba3A 47.5(3) . 6
O15 P5 Ba3A 63.2(4) . 6
O14 P5 Ba3A 116.6(3) . 6
C40 P5 Ba3A 134.4(3) . 6
Ba1A P5 Ba3A 79.24(16) 6 6
Ba2 P5 Ba3A 74.80(15) 6 6
O13 P5 Ba1B 116.4(3) . 6
O15 P5 Ba1B 70.2(4) . 6
O14 P5 Ba1B 41.0(3) . 6
C40 P5 Ba1B 130.8(3) . 6
Ba2 P5 Ba1B 74.61(7) 6 6
Ba3B P5 Ba1B 88.7(2) 6 6
O1A P1A O3A 114.9(10) . .
O1A P1A O2A 109.4(9) . .
O3A P1A O2A 108.4(9) . .
O1A P1A C1A 109.3(10) . .
O3A P1A C1A 107.2(11) . .
O2A P1A C1A 107.4(10) . .
O3B P1B O2B 111.3(11) . .
O3B P1B O1B 112.8(11) . .
O2B P1B O1B 107.5(12) . .
O3B P1B C1B 114.8(14) . .
O2B P1B C1B 105.2(12) . .
O1B P1B C1B 104.5(14) . .
O3B P1B Ba4B 56.8(11) . 5_666
O2B P1B Ba4B 57.6(9) . 5_666
O1B P1B Ba4B 111.4(12) . 5_666
C1B P1B Ba4B 143.4(9) . 5_666
C1A C6A C5A 121(2) . .
C1A C6A H6A 119.4 . .
C5A C6A H6A 119.4 . .
C3A C4A C5A 117.9(14) . .
C3A C4A C7 121.2(16) . .
C5A C4A C7 120.5(15) . .
C6A C1A C2A 118(2) . .
C6A C1A P1A 121.1(16) . .
C2A C1A P1A 120.6(15) . .
C6A C5A C4A 121(2) . .
C6A C5A H5A 119.7 . .
C4A C5A H5A 119.7 . .
C2A C3A C4A 121.0(11) . .
C2A C3A H3A 119.5 . .
C4A C3A H3A 119.5 . .
C3A C2A C1A 121.3(14) . .
C3A C2A H2A 119.4 . .
C1A C2A H2A 119.4 . .
C2B C3B C4B 120.9(11) . .
C2B C3B H3B 119.5 . .
C4B C3B H3B 119.5 . .
C3B C2B C1B 119.6(13) . .
C3B C2B H2B 120.2 . .
C1B C2B H2B 120.2 . .
C3B C4B C5B 118.2(13) . .
C3B C4B C7 122.5(14) . .
C5B C4B C7 119.2(13) . .
C1B C6B C5B 117(2) . .
C1B C6B H6B 121.3 . .
C5B C6B H6B 121.3 . .
C6B C1B C2B 121.4(17) . .
C6B C1B P1B 115.1(14) . .
C2B C1B P1B 123.5(14) . .
C6B C5B C4B 122.4(17) . .
C6B C5B H5B 118.8 . .
C4B C5B H5B 118.8 . .
O14 Ba4A O18A 72.8(4) 2_655 .
O14 Ba4A O5A 67.9(3) 2_655 .
O18A Ba4A O5A 76.0(4) . .
O14 Ba4A O9 80.9(2) 2_655 6_565
O18A Ba4A O9 147.0(4) . 6_565
O5A Ba4A O9 75.9(3) . 6_565
O14 Ba4A O4A 111.5(3) 2_655 .
O18A Ba4A O4A 106.2(3) . .
O5A Ba4A O4A 47.6(3) . .
O9 Ba4A O4A 65.3(3) 6_565 .
O14 Ba4A C21A 88.2(3) 2_655 6_565
O18A Ba4A C21A 136.4(4) . 6_565
O5A Ba4A C21A 132.8(3) . 6_565
O9 Ba4A C21A 60.1(2) 6_565 6_565
O4A Ba4A C21A 117.4(3) . 6_565
O14 Ba4A P2A 87.33(19) 2_655 .
O18A Ba4A P2A 92.9(3) . .
O5A Ba4A P2A 22.9(2) . .
O9 Ba4A P2A 65.87(18) 6_565 .
O4A Ba4A P2A 25.2(2) . .
C21A Ba4A P2A 125.8(2) 6_565 .
O14 Ba4A Ba1B 46.3(2) 2_655 5_656
O18A Ba4A Ba1B 39.2(4) . 5_656
O5A Ba4A Ba1B 44.3(2) . 5_656
O9 Ba4A Ba1B 107.82(16) 6_565 5_656
O4A Ba4A Ba1B 89.3(2) . 5_656
C21A Ba4A Ba1B 134.2(3) 6_565 5_656
P2A Ba4A Ba1B 66.56(11) . 5_656
O14 Ba4A P6A 86.3(3) 2_655 .
O18A Ba4A P6A 19.7(3) . .
O5A Ba4A P6A 67.2(2) . .
O9 Ba4A P6A 143.06(19) 6_565 .
O4A Ba4A P6A 88.1(2) . .
C21A Ba4A P6A 154.2(3) 6_565 .
P2A Ba4A P6A 79.13(13) . .
Ba1B Ba4A P6A 43.56(17) 5_656 .
O14 Ba4A Ba2 45.65(18) 2_655 5_656
O18A Ba4A Ba2 105.8(4) . 5_656
O5A Ba4A Ba2 48.6(2) . 5_656
O9 Ba4A Ba2 41.46(14) 6_565 5_656
O4A Ba4A Ba2 72.6(2) . 5_656
C21A Ba4A Ba2 85.33(19) 6_565 5_656
P2A Ba4A Ba2 54.96(9) . 5_656
Ba1B Ba4A Ba2 67.04(10) 5_656 5_656
P6A Ba4A Ba2 108.12(14) . 5_656
O14 Ba4A Ba3B 102.3(3) 2_655 5_666
O18A Ba4A Ba3B 140.6(3) . 5_666
O5A Ba4A Ba3B 66.5(3) . 5_666
O9 Ba4A Ba3B 29.5(2) 6_565 5_666
O4A Ba4A Ba3B 37.8(3) . 5_666
C21A Ba4A Ba3B 81.0(2) 6_565 5_666
P2A Ba4A Ba3B 47.73(16) . 5_666
Ba1B Ba4A Ba3B 109.45(15) 5_656 5_666
P6A Ba4A Ba3B 124.9(2) . 5_666
Ba2 Ba4A Ba3B 56.85(18) 5_656 5_666
O9 Ba4B O3B 139.0(6) 6_565 5_666
O9 Ba4B O2B 144.4(7) 6_565 5_666
O3B Ba4B O2B 55.6(6) 5_666 5_666
O9 Ba4B O18B 140.6(9) 6_565 .
O3B Ba4B O18B 77.1(8) 5_666 .
O2B Ba4B O18B 61.0(7) 5_666 .
O9 Ba4B O15 75.0(3) 6_565 2_665
O3B Ba4B O15 79.9(7) 5_666 2_665
O2B Ba4B O15 78.4(7) 5_666 2_665
O18B Ba4B O15 139.4(8) . 2_665
O9 Ba4B O5B 68.8(8) 6_565 .
O3B Ba4B O5B 148.9(9) 5_666 .
O2B Ba4B O5B 93.8(8) 5_666 .
O18B Ba4B O5B 83.2(9) . .
O15 Ba4B O5B 100.8(7) 2_665 .
O9 Ba4B O4B 81.3(6) 6_565 .
O3B Ba4B O4B 112.0(9) 5_666 .
O2B Ba4B O4B 64.6(8) 5_666 .
O18B Ba4B O4B 100.8(8) . .
O15 Ba4B O4B 58.3(6) 2_665 .
O5B Ba4B O4B 48.6(5) . .
O9 Ba4B P1B 146.5(6) 6_565 5_666
O3B Ba4B P1B 27.6(6) 5_666 5_666
O2B Ba4B P1B 29.1(2) 5_666 5_666
O18B Ba4B P1B 72.1(6) . 5_666
O15 Ba4B P1B 72.0(5) 2_665 5_666
O5B Ba4B P1B 122.7(8) . 5_666
O4B Ba4B P1B 86.0(7) . 5_666
O9 Ba4B C21B 62.5(3) 6_565 6_565
O3B Ba4B C21B 77.6(6) 5_666 6_565
O2B Ba4B C21B 124.8(7) 5_666 6_565
O18B Ba4B C21B 138.8(7) . 6_565
O15 Ba4B C21B 65.0(6) 2_665 6_565
O5B Ba4B C21B 131.3(9) . 6_565
O4B Ba4B C21B 118.6(9) . 6_565
P1B Ba4B C21B 97.9(5) 5_666 6_565
O9 Ba4B P2B 71.7(3) 6_565 .
O3B Ba4B P2B 133.8(8) 5_666 .
O2B Ba4B P2B 80.2(5) 5_666 .
O18B Ba4B P2B 94.0(5) . .
O15 Ba4B P2B 78.6(4) 2_665 .
O5B Ba4B P2B 24.2(4) . .
O4B Ba4B P2B 24.5(4) . .
P1B Ba4B P2B 106.3(5) 5_666 .
C21B Ba4B P2B 126.8(5) 6_565 .
O9 Ba4B P3 16.99(14) 6_565 6_565
O3B Ba4B P3 123.6(5) 5_666 6_565
O2B Ba4B P3 151.4(7) 5_666 6_565
O18B Ba4B P3 146.6(8) . 6_565
O15 Ba4B P3 73.7(2) 2_665 6_565
O5B Ba4B P3 85.5(8) . 6_565
O4B Ba4B P3 94.9(6) . 6_565
P1B Ba4B P3 138.8(4) 5_666 6_565
C21B Ba4B P3 46.2(3) 6_565 6_565
P2B Ba4B P3 88.2(2) . 6_565
O9 Ba4B Ba2 36.9(2) 6_565 5_656
O3B Ba4B Ba2 165.7(7) 5_666 5_656
O2B Ba4B Ba2 137.6(3) 5_666 5_656
O18B Ba4B Ba2 104.0(7) . 5_656
O15 Ba4B Ba2 106.43(19) 2_665 5_656
O5B Ba4B Ba2 43.8(7) . 5_656
O4B Ba4B Ba2 82.0(5) . 5_656
P1B Ba4B Ba2 166.4(3) 5_666 5_656
C21B Ba4B Ba2 93.3(3) 6_565 5_656
P2B Ba4B Ba2 60.5(3) . 5_656
P3 Ba4B Ba2 49.21(13) 6_565 5_656
O15 Ba4C O9 77.5(3) 2_665 6_565
O15 Ba4C Ba1C 49.1(4) 2_665 5_666
O9 Ba4C Ba1C 106.6(2) 6_565 5_666
O15 Ba4C Ba2 103.5(3) 2_665 5_656
O9 Ba4C Ba2 31.10(18) 6_565 5_656
Ba1C Ba4C Ba2 112.40(13) 5_666 5_656
O17A Ba1B O18A 66.2(4) 5_656 5_656
O17A Ba1B O5A 100.9(6) 5_656 5_656
O18A Ba1B O5A 89.4(6) 5_656 5_656
O17A Ba1B O14 145.7(4) 5_656 6_556
O18A Ba1B O14 80.1(3) 5_656 6_556
O5A Ba1B O14 71.4(3) 5_656 6_556
O17A Ba1B P6A 34.0(2) 5_656 5_656
O18A Ba1B P6A 33.4(2) 5_656 5_656
O5A Ba1B P6A 89.5(4) 5_656 5_656
O14 Ba1B P6A 111.7(3) 6_556 5_656
O17A Ba1B O10 139.9(4) 5_656 .
O18A Ba1B O10 150.9(4) 5_656 .
O5A Ba1B O10 74.6(3) 5_656 .
O14 Ba1B O10 71.8(3) 6_556 .
P6A Ba1B O10 161.9(3) 5_656 .
O17A Ba1B O1A 85.8(6) 5_656 .
O18A Ba1B O1A 80.0(6) 5_656 .
O5A Ba1B O1A 164.0(4) 5_656 .
O14 Ba1B O1A 94.8(4) 6_556 .
P6A Ba1B O1A 88.1(4) 5_656 .
O10 Ba1B O1A 109.5(4) . .
O17A Ba1B P5 155.5(4) 5_656 6_556
O18A Ba1B P5 92.5(2) 5_656 6_556
O5A Ba1B P5 90.3(2) 5_656 6_556
O14 Ba1B P5 22.7(2) 6_556 6_556
P6A Ba1B P5 125.9(2) 5_656 6_556
O10 Ba1B P5 63.98(18) . 6_556
O1A Ba1B P5 78.4(3) . 6_556
O17A Ba1B Ba4A 103.0(4) 5_656 5_656
O18A Ba1B Ba4A 49.0(4) 5_656 5_656
O5A Ba1B Ba4A 50.1(3) 5_656 5_656
O14 Ba1B Ba4A 45.9(2) 6_556 5_656
P6A Ba1B Ba4A 71.2(2) 5_656 5_656
O10 Ba1B Ba4A 103.50(17) . 5_656
O1A Ba1B Ba4A 114.4(3) . 5_656
P5 Ba1B Ba4A 67.83(10) 6_556 5_656
O17A Ba1B Ba2 145.7(5) 5_656 .
O18A Ba1B Ba2 110.0(4) 5_656 .
O5A Ba1B Ba2 45.0(2) 5_656 .
O14 Ba1B Ba2 42.29(17) 6_556 .
P6A Ba1B Ba2 128.6(2) 5_656 .
O10 Ba1B Ba2 42.14(15) . .
O1A Ba1B Ba2 128.2(4) . .
P5 Ba1B Ba2 51.24(7) 6_556 .
Ba4A Ba1B Ba2 61.43(7) 5_656 .
O14 Ba1A O4B 113.2(8) 6_556 5_666
O14 Ba1A O15 53.2(3) 6_556 6_556
O4B Ba1A O15 63.8(8) 5_666 6_556
O14 Ba1A O1B 76.2(4) 6_556 .
O4B Ba1A O1B 92.8(8) 5_666 .
O15 Ba1A O1B 60.9(5) 6_556 .
O14 Ba1A P5 27.2(2) 6_556 6_556
O4B Ba1A P5 86.5(8) 5_666 6_556
O15 Ba1A P5 26.9(2) 6_556 6_556
O1B Ba1A P5 70.8(4) . 6_556
O14 Ba1A P4 91.8(2) 6_556 .
O4B Ba1A P4 73.5(6) 5_666 .
O15 Ba1A P4 95.97(19) 6_556 .
O1B Ba1A P4 156.8(5) . .
P5 Ba1A P4 89.38(11) 6_556 .
O14 Ba1A Ba2 42.6(2) 6_556 .
O4B Ba1A Ba2 104.0(7) 5_666 .
O15 Ba1A Ba2 74.7(2) 6_556 .
O1B Ba1A Ba2 118.5(4) . .
P5 Ba1A Ba2 52.28(11) 6_556 .
P4 Ba1A Ba2 50.43(10) . .
O14 Ba1A Ba3A 73.6(2) 6_556 .
O4B Ba1A Ba3A 46.0(7) 5_666 .
O15 Ba1A Ba3A 46.3(2) 6_556 .
O1B Ba1A Ba3A 105.5(5) . .
P5 Ba1A Ba3A 52.77(11) 6_556 .
P4 Ba1A Ba3A 51.56(11) . .
Ba2 Ba1A Ba3A 58.91(13) . .
O14 Ba1A Ba4B 89.8(3) 6_556 5_666
O4B Ba1A Ba4B 38.7(7) 5_666 5_666
O15 Ba1A Ba4B 37.4(3) 6_556 5_666
O1B Ba1A Ba4B 56.5(4) . 5_666
P5 Ba1A Ba4B 64.23(17) 6_556 5_666
P4 Ba1A Ba4B 104.5(2) . 5_666
Ba2 Ba1A Ba4B 107.91(9) . 5_666
Ba3A Ba1A Ba4B 57.14(17) . 5_666
O15 Ba1C O14 49.2(4) 6_556 6_556
O15 Ba1C P5 23.9(3) 6_556 6_556
O14 Ba1C P5 25.87(19) 6_556 6_556
O15 Ba1C Ba4C 45.2(3) 6_556 5_666
O14 Ba1C Ba4C 92.8(2) 6_556 5_666
P5 Ba1C Ba4C 68.90(13) 6_556 5_666
O15 Ba1C Ba2 65.8(4) 6_556 .
O14 Ba1C Ba2 36.0(2) 6_556 .
P5 Ba1C Ba2 45.6(2) 6_556 .
Ba4C Ba1C Ba2 108.50(17) 5_666 .
O9 Ba3B O10 142.6(9) 2_656 .
O9 Ba3B O13 101.8(4) 2_656 6_556
O10 Ba3B O13 71.3(3) . 6_556
O9 Ba3B O7 54.2(2) 2_656 2_656
O10 Ba3B O7 143.3(4) . 2_656
O13 Ba3B O7 72.9(3) 6_556 2_656
O9 Ba3B O6A 75.3(4) 2_656 5_666
O10 Ba3B O6A 100.2(4) . 5_666
O13 Ba3B O6A 162.3(9) 6_556 5_666
O7 Ba3B O6A 116.5(4) 2_656 5_666
O9 Ba3B O1O 73.6(3) 2_656 .
O10 Ba3B O1O 136.4(5) . .
O13 Ba3B O1O 137.6(7) 6_556 .
O7 Ba3B O1O 70.8(4) 2_656 .
O6A Ba3B O1O 59.0(3) 5_666 .
O9 Ba3B O8 120.1(6) 2_656 3_545
O10 Ba3B O8 95.0(5) . 3_545
O13 Ba3B O8 78.0(4) 6_556 3_545
O7 Ba3B O8 69.7(5) 2_656 3_545
O6A Ba3B O8 118.9(6) 5_666 3_545
O1O Ba3B O8 69.5(5) . 3_545
O9 Ba3B O4A 73.0(5) 2_656 5_666
O10 Ba3B O4A 75.9(5) . 5_666
O13 Ba3B O4A 112.0(7) 6_556 5_666
O7 Ba3B O4A 126.0(6) 2_656 5_666
O6A Ba3B O4A 50.3(4) 5_666 5_666
O1O Ba3B O4A 106.8(4) . 5_666
O8 Ba3B O4A 162.7(4) 3_545 5_666
O9 Ba3B O15 74.0(5) 2_656 6_556
O10 Ba3B O15 73.8(5) . 6_556
O13 Ba3B O15 50.6(3) 6_556 6_556
O7 Ba3B O15 89.6(4) 2_656 6_556
O6A Ba3B O15 112.6(7) 5_666 6_556
O1O Ba3B O15 147.6(5) . 6_556
O8 Ba3B O15 128.5(4) 3_545 6_556
O4A Ba3B O15 63.8(5) 5_666 6_556
O9 Ba3B O11 146.7(4) 2_656 .
O10 Ba3B O11 47.6(3) . .
O13 Ba3B O11 110.0(4) 6_556 .
O7 Ba3B O11 145.4(8) 2_656 .
O6A Ba3B O11 71.4(3) 5_666 .
O1O Ba3B O11 88.8(4) . .
O8 Ba3B O11 77.1(5) 3_545 .
O4A Ba3B O11 86.0(4) 5_666 .
O15 Ba3B O11 119.5(5) 6_556 .
O9 Ba3B P3 27.07(16) 2_656 2_656
O10 Ba3B P3 154.3(6) . 2_656
O13 Ba3B P3 87.6(2) 6_556 2_656
O7 Ba3B P3 27.12(16) 2_656 2_656
O6A Ba3B P3 95.8(3) 5_666 2_656
O1O Ba3B P3 69.3(3) . 2_656
O8 Ba3B P3 94.8(4) 3_545 2_656
O4A Ba3B P3 99.6(5) 5_666 2_656
O15 Ba3B P3 81.4(4) 6_556 2_656
O11 Ba3B P3 158.2(6) . 2_656
O9 Ba3B P5 90.4(4) 2_656 6_556
O10 Ba3B P5 67.7(3) . 6_556
O13 Ba3B P5 25.2(2) 6_556 6_556
O7 Ba3B P5 83.1(3) 2_656 6_556
O6A Ba3B P5 137.4(8) 5_666 6_556
O1O Ba3B P5 153.9(3) . 6_556
O8 Ba3B P5 103.1(3) 3_545 6_556
O4A Ba3B P5 87.3(6) 5_666 6_556
O15 Ba3B P5 25.7(2) 6_556 6_556
O11 Ba3B P5 114.5(3) . 6_556
P3 Ba3B P5 86.9(3) 2_656 6_556
O8 Ba3A O6B 119.3(5) 3_545 5_666
O8 Ba3A O7 75.8(3) 3_545 2_656
O6B Ba3A O7 135.1(9) 5_666 2_656
O8 Ba3A O1O 76.1(3) 3_545 .
O6B Ba3A O1O 70.8(8) 5_666 .
O7 Ba3A O1O 73.4(2) 2_656 .
O8 Ba3A O13 84.5(3) 3_545 6_556
O6B Ba3A O13 143.4(8) 5_666 6_556
O7 Ba3A O13 74.4(2) 2_656 6_556
O1O Ba3A O13 145.5(3) . 6_556
O8 Ba3A O9 125.2(3) 3_545 2_656
O6B Ba3A O9 90.6(8) 5_666 2_656
O7 Ba3A O9 52.8(2) 2_656 2_656
O1O Ba3A O9 72.2(2) . 2_656
O13 Ba3A O9 97.5(3) 6_556 2_656
O8 Ba3A O4B 159.3(7) 3_545 5_666
O6B Ba3A O4B 49.3(6) 5_666 5_666
O7 Ba3A O4B 124.8(7) 2_656 5_666
O1O Ba3A O4B 109.8(5) . 5_666
O13 Ba3A O4B 98.5(5) 6_556 5_666
O9 Ba3A O4B 75.0(6) 2_656 5_666
O8 Ba3A O15 132.5(3) 3_545 6_556
O6B Ba3A O15 104.6(6) 5_666 6_556
O7 Ba3A O15 86.1(3) 2_656 6_556
O1O Ba3A O15 139.7(4) . 6_556
O13 Ba3A O15 48.2(2) 6_556 6_556
O9 Ba3A O15 67.8(3) 2_656 6_556
O4B Ba3A O15 55.3(5) 5_666 6_556
O8 Ba3A P2B 145.5(3) 3_545 5_666
O6B Ba3A P2B 26.2(4) 5_666 5_666
O7 Ba3A P2B 125.2(5) 2_656 5_666
O1O Ba3A P2B 84.1(4) . 5_666
O13 Ba3A P2B 125.2(4) 6_556 5_666
O9 Ba3A P2B 72.9(4) 2_656 5_666
O4B Ba3A P2B 26.7(4) 5_666 5_666
O15 Ba3A P2B 80.0(3) 6_556 5_666
O8 Ba3A P3 99.8(2) 3_545 2_656
O6B Ba3A P3 113.3(9) 5_666 2_656
O7 Ba3A P3 26.06(16) 2_656 2_656
O1O Ba3A P3 69.33(17) . 2_656
O13 Ba3A P3 86.64(19) 6_556 2_656
O9 Ba3A P3 26.85(13) 2_656 2_656
O4B Ba3A P3 100.9(7) 5_666 2_656
O15 Ba3A P3 77.0(2) 6_556 2_656
P2B Ba3A P3 99.2(4) 5_666 2_656
O8 Ba3A P5 107.9(3) 3_545 6_556
O6B Ba3A P5 124.3(6) 5_666 6_556
O7 Ba3A P5 82.00(19) 2_656 6_556
O1O Ba3A P5 153.3(2) . 6_556
O13 Ba3A P5 23.48(16) 6_556 6_556
O9 Ba3A P5 85.0(2) 2_656 6_556
O4B Ba3A P5 76.1(4) 5_666 6_556
O15 Ba3A P5 25.03(18) 6_556 6_556
P2B Ba3A P5 102.5(3) 5_666 6_556
P3 Ba3A P5 84.07(14) 2_656 6_556
O8 Ba3A P4 88.3(3) 3_545 .
O6B Ba3A P4 66.4(9) 5_666 .
O7 Ba3A P4 157.8(3) 2_656 .
O1O Ba3A P4 118.3(2) . .
O13 Ba3A P4 88.8(2) 6_556 .
O9 Ba3A P4 146.3(3) 2_656 .
O4B Ba3A P4 71.3(6) 5_666 .
O15 Ba3A P4 93.5(2) 6_556 .
P2B Ba3A P4 76.4(4) 5_666 .
P3 Ba3A P4 170.2(2) 2_656 .
P5 Ba3A P4 88.29(13) 6_556 .
C43A C47A C48A 120.0 . .
C45A C43A C47A 120.0 . .
C45A C43A C35 120.5(11) . .
C47A C43A C35 119.4(11) . .
C43A C45A C44A 120.0 . .
C43A C45A H45A 120.0 . .
C44A C45A H45A 120.0 . .
C45A C44A C46A 120.0 . .
C45A C44A H44A 120.0 . .
C46A C44A H44A 120.0 . .
C44A C46A C48A 120.0 . .
C44A C46A P6A 118.7(9) . .
C48A C46A P6A 121.3(9) . .
C46A C48A C47A 120.0 . .
C46A C48A H48A 120.0 . .
C47A C48A H48A 120.0 . .
C45B C44B C48B 120.0 . .
C45B C44B C35 120.8(15) . .
C48B C44B C35 119.0(15) . .
C43B C45B C44B 120.0 . .
C43B C45B H45B 120.0 . .
C44B C45B H45B 120.0 . .
C46B C43B C45B 120.0 . .
C46B C43B H43B 120.0 . .
C45B C43B H43B 120.0 . .
C43B C46B C47B 120.0 . .
C43B C46B P6B 117.8(13) . .
C47B C46B P6B 121.7(13) . .
C48B C47B C46B 120.0 . .
C48B C47B H47B 120.0 . .
C46B C47B H47B 120.0 . .
C47B C48B C44B 120.0 . .
C47B C48B H48B 120.0 . .
C44B C48B H48B 120.0 . .
P6A O17A Ba1B 90.4(8) . 5_656
P6A O18A Ba1B 90.3(8) . 5_656
P6A O18A Ba4A 122.8(10) . .
Ba1B O18A Ba4A 91.8(5) 5_656 .
O18A P6A O16A 112.4(10) . .
O18A P6A O17A 109.3(11) . .
O16A P6A O17A 108.9(9) . .
O18A P6A C46A 109.4(9) . .
O16A P6A C46A 103.6(11) . .
O17A P6A C46A 113.1(10) . .
O18A P6A Ba1B 56.3(7) . 5_656
O16A P6A Ba1B 113.0(9) . 5_656
O17A P6A Ba1B 55.6(7) . 5_656
C46A P6A Ba1B 143.4(7) . 5_656
O18A P6A Ba4A 37.5(7) . .
O16A P6A Ba4A 75.6(8) . .
O17A P6A Ba4A 117.3(8) . .
C46A P6A Ba4A 126.7(6) . .
Ba1B P6A Ba4A 65.21(15) 5_656 .
O18B P6B O17B 121.7(16) . .
O18B P6B O16B 105.2(12) . .
O17B P6B O16B 105.0(12) . .
O18B P6B C46B 108.8(13) . .
O17B P6B C46B 109.7(13) . .
O16B P6B C46B 105.1(14) . .
P6B O18B Ba4B 135.4(14) . .
C18A C15A C16A 120.0 . .
C18A C15A H15A 120.0 . .
C16A C15A H15A 120.0 . .
C14A C18A C15A 120.0 . .
C14A C18A H18A 120.0 . .
C15A C18A H18A 120.0 . .
C18A C14A C17A 120.0 . .
C18A C14A C9 119.5(6) . .
C17A C14A C9 120.1(6) . .
C14A C17A C13A 120.0 . .
C14A C17A H17A 120.0 . .
C13A C17A H17A 120.0 . .
C17A C13A C16A 120.0 . .
C17A C13A H13A 120.0 . .
C16A C13A H13A 120.0 . .
C13A C16A C15A 120.0 . .
C13A C16A P2A 118.8(6) . .
C15A C16A P2A 120.8(6) . .
C13B C16B C17B 120.0 . .
C13B C16B P2B 120.8(13) . .
C17B C16B P2B 117.2(13) . .
C16B C13B C15B 120.0 . .
C16B C13B H13B 120.0 . .
C15B C13B H13B 120.0 . .
C14B C15B C13B 120.0 . .
C14B C15B H15B 120.0 . .
C13B C15B H15B 120.0 . .
C18B C14B C15B 120.0 . .
C18B C14B C9 118.9(14) . .
C15B C14B C9 121.1(14) . .
C14B C18B C17B 120.0 . .
C14B C18B H18B 120.0 . .
C17B C18B H18B 120.0 . .
C18B C17B C16B 120.0 . .
C18B C17B H17B 120.0 . .
C16B C17B H17B 120.0 . .
P2A O6A Ba3B 101.6(7) . 5_666
P2A O6A Ba2 99.8(5) . 5_656
Ba3B O6A Ba2 92.0(3) 5_666 5_656
P2A O5A Ba1B 157.3(6) . 5_656
P2A O5A Ba4A 111.0(6) . .
Ba1B O5A Ba4A 85.6(3) 5_656 .
P2A O5A Ba2 97.1(5) . 5_656
Ba1B O5A Ba2 98.9(3) 5_656 5_656
Ba4A O5A Ba2 88.1(3) . 5_656
P2A O4A Ba3B 99.3(6) . 5_666
P2A O4A Ba4A 89.7(5) . .
Ba3B O4A Ba4A 98.5(4) 5_666 .
O5A P2A O6A 112.0(6) . .
O5A P2A O4A 109.8(6) . .
O6A P2A O4A 107.2(6) . .
O5A P2A C16A 110.3(5) . .
O6A P2A C16A 108.9(5) . .
O4A P2A C16A 108.6(6) . .
O5A P2A Ba3B 117.2(4) . 5_666
O6A P2A Ba3B 53.3(5) . 5_666
O4A P2A Ba3B 55.1(5) . 5_666
C16A P2A Ba3B 132.5(5) . 5_666
O5A P2A Ba2 58.2(4) . 5_656
O6A P2A Ba2 55.4(4) . 5_656
O4A P2A Ba2 112.8(4) . 5_656
C16A P2A Ba2 138.4(5) . 5_656
Ba3B P2A Ba2 73.0(2) 5_666 5_656
O5A P2A Ba4A 46.1(4) . .
O6A P2A Ba4A 115.3(4) . .
O4A P2A Ba4A 65.1(5) . .
C16A P2A Ba4A 135.3(4) . .
Ba3B P2A Ba4A 82.5(3) 5_666 .
Ba2 P2A Ba4A 69.00(10) 5_656 .
O5B P2B O4B 109.6(16) . .
O5B P2B O6B 115(2) . .
O4B P2B O6B 108.8(16) . .
O5B P2B C16B 103.4(19) . .
O4B P2B C16B 109.8(18) . .
O6B P2B C16B 109.7(18) . .
O5B P2B Ba3A 100.9(17) . 5_666
O4B P2B Ba3A 69.3(14) . 5_666
O6B P2B Ba3A 50.7(14) . 5_666
C16B P2B Ba3A 154.2(13) . 5_666
O5B P2B Ba4B 53.2(14) . .
O4B P2B Ba4B 56.8(12) . .
O6B P2B Ba4B 124.6(15) . .
C16B P2B Ba4B 125.7(10) . .
Ba3A P2B Ba4B 76.6(3) 5_666 .
P2B O4B Ba1A 153.5(18) . 5_666
P2B O4B Ba4B 98.7(14) . .
Ba1A O4B Ba4B 107.8(8) 5_666 .
P2B O4B Ba3A 83.9(14) . 5_666
Ba1A O4B Ba3A 95.9(9) 5_666 5_666
Ba4B O4B Ba3A 88.1(10) . 5_666
P2B O6B Ba3A 103.1(16) . 5_666
P2B O5B Ba2 124(2) . 5_656
P2B O5B Ba4B 102.6(16) . .
Ba2 O5B Ba4B 91.6(10) 5_656 .
H19W O19 H19Q 102.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba2 O7 2.611(7) 3_545
Ba2 O9 2.695(7) 2_646
Ba2 O13 2.781(7) 6_556
Ba2 O1O 2.805(7) 1_545
Ba2 O10 2.855(7) .
Ba2 O12 2.905(8) .
Ba2 O14 2.908(8) 6_556
Ba2 O8 2.928(7) 2_646
Ba2 O5B 2.94(3) 5_656
Ba2 O6A 2.971(10) 5_656
Ba2 O5A 3.043(10) 5_656
Ba2 P3 3.362(2) 2_646
C7 C8 1.371(10) .
C7 N1 1.390(13) .
C7 C4A 1.46(2) .
C7 C4B 1.46(2) .
C8 C9 1.375(10) .
C8 H8 0.9500 .
C9 C10 1.367(10) .
C9 C14B 1.439(16) .
C9 C14A 1.548(10) .
C10 C11 1.375(10) .
C10 H10 0.9500 .
C11 N1 1.385(14) .
C11 C19 1.478(10) .
C22 C21A 1.359(10) .
C22 C21B 1.388(13) .
C22 C23B 1.406(13) .
C22 C23A 1.418(10) .
C22 P3 1.809(6) .
C19 C20A 1.385(10) .
C19 C20B 1.392(13) .
C19 C24B 1.393(13) .
C19 C24A 1.396(10) .
C23A C24A 1.362(10) .
C23A H23A 0.9500 .
C21A C20A 1.393(10) .
C21A Ba4A 3.382(10) 6_566
C21A H21A 0.9500 .
C20A H20A 0.9500 .
C24A H24A 0.9500 .
C20B C21B 1.376(11) .
C20B H20B 0.9500 .
C21B Ba4B 3.147(19) 6_566
C21B H21B 0.9500 .
C23B C24B 1.370(12) .
C23B H23B 0.9500 .
C24B H24B 0.9500 .
C25 C30 1.375(12) .
C25 C26 1.399(9) .
C25 P4 1.777(9) .
C26 C27 1.398(9) .
C26 H26 0.9500 .
C27 C28 1.388(9) .
C27 H27 0.9500 .
C28 C29 1.372(9) .
C28 C31 1.512(13) .
C29 C30 1.446(10) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 C36 1.368(11) .
C31 N2 1.378(12) .
N2 C33 1.368(13) .
C33 C34 1.367(11) .
C33 C37 1.511(12) .
C34 C35 1.377(11) .
C34 H34 0.9500 .
C35 C36 1.364(11) .
C35 C44B 1.482(19) .
C35 C43A 1.487(15) .
C36 H36 0.9500 .
C37 C42 1.354(11) .
C37 C38 1.384(11) .
C38 C39 1.384(10) .
C38 H38 0.9500 .
C39 C40 1.368(11) .
C39 H39 0.9500 .
C40 C41 1.368(11) .
C40 P5 1.800(9) .
C41 C42 1.373(10) .
C41 H41 0.9500 .
C42 H42 0.9500 .
O7 P3 1.514(7) .
O7 Ba2 2.611(7) 3_455
O7 Ba3A 2.748(8) 2_656
O7 Ba3B 2.815(12) 2_656
O8 P3 1.506(8) .
O8 Ba3A 2.557(12) 3_455
O8 Ba3B 2.89(2) 3_455
O8 Ba2 2.928(7) 2_666
O9 P3 1.538(6) .
O9 Ba4B 2.521(9) 6_566
O9 Ba3B 2.632(14) 2_656
O9 Ba2 2.695(7) 2_666
O9 Ba4A 2.799(9) 6_566
O9 Ba4C 2.805(12) 6_566
O9 Ba3A 2.836(10) 2_656
O10 P4 1.516(8) .
O10 Ba3B 2.800(12) .
O10 Ba1B 3.008(11) .
O11 P4 1.564(10) .
O11 Ba3B 3.208(13) .
O12 P4 1.486(9) .
O13 P5 1.499(7) .
O13 Ba3A 2.773(9) 6
O13 Ba2 2.781(7) 6
O13 Ba3B 2.803(11) 6
O14 P5 1.535(10) .
O14 Ba4A 2.598(11) 2_655
O14 Ba1B 2.617(8) 6
O14 Ba1A 2.714(11) 6
O14 Ba2 2.908(8) 6
O14 Ba1C 3.19(2) 6
O15 P5 1.506(10) .
O15 Ba4C 2.561(13) 2_645
O15 Ba1C 2.729(9) 6
O15 Ba1A 2.852(11) 6
O15 Ba3B 2.94(2) 6
O15 Ba4B 2.973(18) 2_645
O15 Ba3A 3.178(11) 6
O1A P1A 1.465(17) .
O1A Ba1B 3.138(17) .
O2A P1A 1.571(19) .
O3A P1A 1.468(18) .
O1B P1B 1.530(5) .
O1B Ba1A 3.25(3) .
O2B P1B 1.528(5) .
O2B Ba4B 2.66(3) 5_666
O3B P1B 1.46(3) .
O3B Ba4B 2.64(3) 5_666
O1O Ba3A 2.771(8) .
O1O Ba2 2.805(7) 1_565
O1O Ba3B 2.876(17) .
P3 Ba3B 3.309(8) 2_656
P3 Ba2 3.363(2) 2_666
P3 Ba3A 3.383(6) 2_656
P3 Ba4B 3.762(7) 6_566
P4 Ba3A 3.583(6) .
P4 Ba3B 3.639(9) .
P4 Ba1A 3.739(5) .
P5 Ba1A 3.319(4) 6
P5 Ba2 3.438(3) 6
P5 Ba3B 3.446(13) 6
P5 Ba1C 3.518(11) 6
P5 Ba3A 3.557(6) 6
P5 Ba1B 3.573(5) 6
P1A C1A 1.80(2) .
P1B C1B 1.85(2) .
P1B Ba4B 3.138(19) 5_666
C6A C1A 1.367(16) .
C6A C5A 1.374(16) .
C6A H6A 0.9500 .
C4A C3A 1.377(14) .
C4A C5A 1.385(15) .
C1A C2A 1.373(15) .
C5A H5A 0.9500 .
C3A C2A 1.364(14) .
C3A H3A 0.9500 .
C2A H2A 0.9500 .
C3B C2B 1.372(14) .
C3B C4B 1.378(14) .
C3B H3B 0.9500 .
C2B C1B 1.386(14) .
C2B H2B 0.9500 .
C4B C5B 1.389(15) .
C6B C1B 1.381(15) .
C6B C5B 1.382(15) .
C6B H6B 0.9500 .
C5B H5B 0.9500 .
Ba4A O14 2.598(11) 2_655
Ba4A O18A 2.730(18) .
Ba4A O5A 2.780(10) .
Ba4A O9 2.798(9) 6_565
Ba4A O4A 3.267(14) .
Ba4A C21A 3.382(10) 6_565
Ba4A P2A 3.602(7) .
Ba4A Ba1B 3.614(7) 5_656
Ba4A P6A 3.769(8) .
Ba4A Ba2 4.054(3) 5_656
Ba4A Ba3B 4.68(2) 5_666
Ba4B O9 2.521(9) 6_565
Ba4B O3B 2.64(3) 5_666
Ba4B O2B 2.66(3) 5_666
Ba4B O18B 2.68(2) .
Ba4B O15 2.973(18) 2_665
Ba4B O5B 2.98(4) .
Ba4B O4B 3.07(3) .
Ba4B P1B 3.138(19) 5_666
Ba4B C21B 3.147(19) 6_565
Ba4B P2B 3.632(17) .
Ba4B P3 3.762(7) 6_565
Ba4B Ba2 4.244(12) 5_656
Ba4C O15 2.561(13) 2_665
Ba4C O9 2.805(12) 6_565
Ba4C Ba1C 3.60(2) 5_666
Ba4C Ba2 4.674(11) 5_656
Ba1B O17A 2.26(2) 5_656
Ba1B O18A 2.283(19) 5_656
Ba1B O5A 2.533(11) 5_656
Ba1B O14 2.617(8) 6_556
Ba1B P6A 2.743(10) 5_656
Ba1B P5 3.573(5) 6_556
Ba1B Ba4A 3.614(7) 5_656
Ba1A O14 2.714(11) 6_556
Ba1A O4B 2.72(3) 5_666
Ba1A O15 2.852(11) 6_556
Ba1A P5 3.319(4) 6_556
Ba1A Ba3A 4.388(8) .
Ba1A Ba4B 4.69(2) 5_666
Ba1C O15 2.730(9) 6_556
Ba1C O14 3.19(2) 6_556
Ba1C P5 3.518(11) 6_556
Ba1C Ba4C 3.60(2) 5_666
Ba3B O9 2.632(13) 2_656
Ba3B O13 2.803(11) 6_556
Ba3B O7 2.815(12) 2_656
Ba3B O6A 2.859(14) 5_666
Ba3B O8 2.89(2) 3_545
Ba3B O4A 2.90(2) 5_666
Ba3B O15 2.94(2) 6_556
Ba3B P3 3.309(8) 2_656
Ba3B P5 3.446(13) 6_556
Ba3A O8 2.557(12) 3_545
Ba3A O6B 2.68(4) 5_666
Ba3A O7 2.747(8) 2_656
Ba3A O13 2.773(9) 6_556
Ba3A O9 2.836(10) 2_656
Ba3A O4B 3.18(4) 5_666
Ba3A O15 3.177(11) 6_556
Ba3A P2B 3.375(16) 5_666
Ba3A P3 3.382(6) 2_656
Ba3A P5 3.557(6) 6_556
C47A C43A 1.3900 .
C47A C48A 1.3900 .
C43A C45A 1.3900 .
C45A C44A 1.3900 .
C45A H45A 0.9500 .
C44A C46A 1.3900 .
C44A H44A 0.9500 .
C46A C48A 1.3900 .
C46A P6A 1.775(13) .
C48A H48A 0.9500 .
C44B C45B 1.3900 .
C44B C48B 1.3901 .
C45B C43B 1.3900 .
C45B H45B 0.9500 .
C43B C46B 1.3900 .
C43B H43B 0.9500 .
C46B C47B 1.3900 .
C46B P6B 1.830(18) .
C47B C48B 1.3900 .
C47B H47B 0.9500 .
C48B H48B 0.9500 .
O16A P6A 1.529(8) .
O17A P6A 1.533(8) .
O17A Ba1B 2.26(2) 5_656
O18A P6A 1.510(8) .
O18A Ba1B 2.283(19) 5_656
P6A Ba1B 2.743(10) 5_656
P6B O18B 1.521(8) .
P6B O17B 1.522(8) .
P6B O16B 1.541(8) .
C15A C18A 1.3900 .
C15A C16A 1.3900 .
C15A H15A 0.9500 .
C18A C14A 1.3900 .
C18A H18A 0.9500 .
C14A C17A 1.3900 .
C17A C13A 1.3900 .
C17A H17A 0.9500 .
C13A C16A 1.3900 .
C13A H13A 0.9500 .
C16A P2A 1.791(7) .
C16B C13B 1.3900 .
C16B C17B 1.3900 .
C16B P2B 1.761(19) .
C13B C15B 1.3900 .
C13B H13B 0.9500 .
C15B C14B 1.3900 .
C15B H15B 0.9500 .
C14B C18B 1.3900 .
C18B C17B 1.3900 .
C18B H18B 0.9500 .
C17B H17B 0.9500 .
O6A P2A 1.511(9) .
O6A Ba3B 2.859(14) 5_666
O6A Ba2 2.970(10) 5_656
O5A P2A 1.500(10) .
O5A Ba1B 2.533(11) 5_656
O5A Ba2 3.043(10) 5_656
O4A P2A 1.532(11) .
O4A Ba3B 2.90(2) 5_666
P2A Ba3B 3.492(16) 5_666
P2A Ba2 3.555(5) 5_656
P2B O5B 1.524(19) .
P2B O4B 1.526(19) .
P2B O6B 1.530(18) .
P2B Ba3A 3.375(16) 5_666
O4B Ba1A 2.72(3) 5_666
O4B Ba3A 3.18(4) 5_666
O6B Ba3A 2.68(4) 5_666
O5B Ba2 2.94(3) 5_656
O19 H19W 0.8537 .
O19 H19Q 0.8601 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 -0.000 183 55 ' '
2 0.250 0.183 -0.000 255 83 ' '
3 0.500 0.500 -0.000 183 55 ' '
4 0.750 0.683 -0.000 255 83 ' '
5 0.500 0.100 0.250 199 54 ' '
6 1.000 0.600 0.250 199 54 ' '
7 0.250 0.607 0.500 255 83 ' '
8 0.750 0.107 0.500 255 83 ' '
9 0.500 0.500 0.500 183 55 ' '
10 1.000 -0.000 0.500 183 55 ' '
11 0.500 0.900 0.750 199 56 ' '
12 1.000 0.400 0.750 199 56 ' '
