#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:42:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180192 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108816.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_7108816
loop_
_publ_author_name
'Jens Langer'
'Villo K. Palfi'
'Helmar Gorls'
'Markus Reiher'
'Matthias Westerhausen'
_publ_section_title
;
 Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane
 migration
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1121
_journal_page_last               1123
_journal_paper_doi               10.1039/c2cc38098f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C150 H162 B12 Ba4 O P12'
_chemical_formula_sum            'C150 H162 B12 Ba4 O P12'
_chemical_formula_weight         3031.52
_chemical_name_systematic        ?
_space_group_IT_number           165
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   24.6465(8)
_cell_length_b                   24.6465(9)
_cell_length_c                   35.3753(10)
_cell_measurement_temperature    183(2)
_cell_volume                     18609.8(11)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0944
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33241
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6136
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.292
_refine_diff_density_min         -1.330
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0746
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1174P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2023
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                6031
_reflns_number_total             12177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc38098f.txt
_cod_data_source_block           FO3724
_cod_database_code               7108816
loop_
_symmetry_equiv_pos_as_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, -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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.55469(2) 0.27678(2) 0.146538(10) 0.03909(17) Uani 1 1 d .
Ba2 Ba 0.6667 0.3333 0.245053(18) 0.0445(2) Uani 1 3 d S
P1 P 0.57647(10) 0.14724(9) 0.04431(5) 0.0465(5) Uani 1 1 d .
P2 P 0.43640(10) 0.10437(10) 0.05826(5) 0.0494(6) Uani 1 1 d .
P3 P 0.63359(11) 0.48333(11) 0.28546(5) 0.0542(6) Uani 1 1 d .
P4 P 0.54112(10) 0.35952(10) 0.25122(5) 0.0500(6) Uani 1 1 d .
O1 O 0.6667 0.3333 0.16529(18) 0.0364(19) Uani 1 3 d S
B1 B 0.6112(4) 0.2090(4) 0.0835(2) 0.058(3) Uani 1 1 d .
H1BA H 0.6011 0.2420 0.0785 0.087 Uiso 1 1 d R
H1BB H 0.6568 0.2271 0.0841 0.087 Uiso 1 1 d R
H1BC H 0.5935 0.1894 0.1079 0.087 Uiso 1 1 d R
B2 B 0.4505(4) 0.1666(4) 0.0959(2) 0.057(3) Uani 1 1 d .
H2BA H 0.4730 0.1622 0.1174 0.085 Uiso 1 1 d R
H2BB H 0.4101 0.1608 0.1045 0.085 Uiso 1 1 d R
H2BC H 0.4754 0.2085 0.0849 0.085 Uiso 1 1 d R
B3 B 0.6629(5) 0.4352(5) 0.3123(2) 0.068(3) Uani 1 1 d .
H3BA H 0.6796 0.4546 0.3369 0.102 Uiso 1 1 d R
H3BB H 0.6960 0.4341 0.2975 0.102 Uiso 1 1 d R
H3BC H 0.6281 0.3924 0.3159 0.102 Uiso 1 1 d R
B4 B 0.6402(5) 0.4480(4) 0.2098(2) 0.055(3) Uani 1 1 d .
H4BA H 0.6506 0.4837 0.1931 0.083 Uiso 1 1 d R
H4BB H 0.6211 0.4093 0.1949 0.083 Uiso 1 1 d R
H4BC H 0.6785 0.4537 0.2218 0.083 Uiso 1 1 d R
C1 C 0.4980(4) 0.0990(3) 0.04037(17) 0.051(2) Uani 1 1 d .
H1A H 0.4861 0.0625 0.0256 0.062 Uiso 1 1 calc R
C2 C 0.6121(4) 0.1863(3) -0.00046(18) 0.051(2) Uani 1 1 d .
C3 C 0.6682(5) 0.2423(4) -0.0024(2) 0.0773(13) Uani 1 1 d .
H3A H 0.6886 0.2629 0.0204 0.093 Uiso 1 1 calc R
C4 C 0.6957(5) 0.2694(4) -0.0373(2) 0.0773(13) Uani 1 1 d .
H4A H 0.7338 0.3084 -0.0381 0.093 Uiso 1 1 calc R
C5 C 0.6677(4) 0.2397(4) -0.0692(2) 0.0773(13) Uani 1 1 d .
H5A H 0.6889 0.2551 -0.0926 0.093 Uiso 1 1 calc R
C6 C 0.6086(5) 0.1868(4) -0.0691(2) 0.0773(13) Uani 1 1 d .
H6A H 0.5867 0.1699 -0.0921 0.093 Uiso 1 1 calc R
C7 C 0.5815(4) 0.1584(4) -0.0340(2) 0.0773(13) Uani 1 1 d .
H7A H 0.5425 0.1204 -0.0334 0.093 Uiso 1 1 calc R
C8 C 0.6142(5) 0.0981(4) 0.04719(17) 0.055(2) Uani 1 1 d .
C9 C 0.6795(4) 0.1259(4) 0.0452(2) 0.056(2) Uani 1 1 d .
H9A H 0.7051 0.1701 0.0429 0.067 Uiso 1 1 calc R
C10 C 0.7062(5) 0.0884(6) 0.0466(2) 0.080(3) Uani 1 1 d .
H10A H 0.7502 0.1070 0.0436 0.096 Uiso 1 1 calc R
C11 C 0.6708(6) 0.0248(6) 0.0523(2) 0.080(3) Uani 1 1 d .
H11A H 0.6900 -0.0001 0.0550 0.096 Uiso 1 1 calc R
C12 C 0.6075(6) -0.0014(5) 0.0539(2) 0.073(3) Uani 1 1 d .
H12A H 0.5828 -0.0456 0.0567 0.087 Uiso 1 1 calc R
C13 C 0.5769(4) 0.0333(4) 0.05163(17) 0.056(2) Uani 1 1 d .
H13A H 0.5326 0.0137 0.0531 0.067 Uiso 1 1 calc R
C14 C 0.3787(4) 0.0277(4) 0.0740(2) 0.060(2) Uani 1 1 d .
C15 C 0.3626(5) -0.0255(5) 0.0527(2) 0.079(3) Uani 1 1 d .
H15A H 0.3815 -0.0210 0.0287 0.095 Uiso 1 1 calc R
C16 C 0.3195(4) -0.0851(5) 0.0654(3) 0.0909(19) Uani 1 1 d .
H16A H 0.3089 -0.1203 0.0497 0.109 Uiso 1 1 calc R
C17 C 0.2921(5) -0.0938(5) 0.1001(3) 0.0909(19) Uani 1 1 d .
H17A H 0.2640 -0.1348 0.1091 0.109 Uiso 1 1 calc R
C18 C 0.3060(5) -0.0427(4) 0.1215(3) 0.0909(19) Uani 1 1 d .
H18A H 0.2861 -0.0479 0.1453 0.109 Uiso 1 1 calc R
C19 C 0.3496(5) 0.0177(4) 0.1087(2) 0.086(3) Uani 1 1 d .
H19A H 0.3592 0.0527 0.1244 0.104 Uiso 1 1 calc R
C20 C 0.3962(4) 0.1192(4) 0.0190(2) 0.053(2) Uani 1 1 d .
C21 C 0.3326(5) 0.0960(5) 0.0192(3) 0.086(3) Uani 1 1 d .
H21A H 0.3080 0.0710 0.0398 0.104 Uiso 1 1 calc R
C22 C 0.3043(6) 0.1088(6) -0.0102(4) 0.118(4) Uani 1 1 d .
H22A H 0.2600 0.0900 -0.0114 0.142 Uiso 1 1 calc R
C23 C 0.3422(7) 0.1500(6) -0.0385(3) 0.111(4) Uani 1 1 d .
H23A H 0.3235 0.1611 -0.0582 0.134 Uiso 1 1 calc R
C24 C 0.4052(6) 0.1743(5) -0.0381(3) 0.084(3) Uani 1 1 d .
H24A H 0.4307 0.2023 -0.0574 0.101 Uiso 1 1 calc R
C25 C 0.4310(5) 0.1580(4) -0.0097(2) 0.067(3) Uani 1 1 d .
H25A H 0.4750 0.1742 -0.0097 0.080 Uiso 1 1 calc R
C26 C 0.5910(4) 0.4439(3) 0.24236(18) 0.048(2) Uani 1 1 d .
H26A H 0.5655 0.4624 0.2331 0.057 Uiso 1 1 calc R
C27 C 0.6961(4) 0.5608(4) 0.2724(2) 0.062(2) Uani 1 1 d .
C28 C 0.6937(5) 0.5946(5) 0.2416(2) 0.068(2) Uani 1 1 d .
H28A H 0.6583 0.5756 0.2254 0.081 Uiso 1 1 calc R
C29 C 0.7403(6) 0.6538(6) 0.2338(3) 0.093(3) Uani 1 1 d .
H29A H 0.7372 0.6754 0.2124 0.111 Uiso 1 1 calc R
C30 C 0.7935(6) 0.6834(6) 0.2579(4) 0.101(4) Uani 1 1 d .
H30A H 0.8256 0.7254 0.2536 0.122 Uiso 1 1 calc R
C31 C 0.7974(6) 0.6484(6) 0.2883(3) 0.098(3) Uani 1 1 d .
H31A H 0.8340 0.6658 0.3035 0.117 Uiso 1 1 calc R
C32 C 0.7486(5) 0.5894(5) 0.2960(2) 0.071(3) Uani 1 1 d .
H32A H 0.7506 0.5677 0.3176 0.085 Uiso 1 1 calc R
C33 C 0.5853(4) 0.5016(4) 0.31535(18) 0.058(2) Uani 1 1 d .
C34 C 0.5597(5) 0.4669(5) 0.3480(2) 0.086(3) Uani 1 1 d .
H34A H 0.5662 0.4329 0.3538 0.103 Uiso 1 1 calc R
C35 C 0.5242(5) 0.4818(5) 0.3726(2) 0.085(3) Uani 1 1 d .
H35A H 0.5066 0.4579 0.3949 0.102 Uiso 1 1 calc R
C36 C 0.5155(4) 0.5294(5) 0.3644(2) 0.063(2) Uani 1 1 d .
H36A H 0.4938 0.5410 0.3818 0.076 Uiso 1 1 calc R
C37 C 0.5367(4) 0.5615(4) 0.3319(2) 0.069(3) Uani 1 1 d .
H37A H 0.5287 0.5946 0.3265 0.083 Uiso 1 1 calc R
C38 C 0.5704(4) 0.5472(4) 0.3059(2) 0.075(3) Uani 1 1 d .
H38A H 0.5827 0.5682 0.2823 0.090 Uiso 1 1 calc R
C39 C 0.4840(4) 0.3496(4) 0.28712(19) 0.058(2) Uani 1 1 d .
C40 C 0.4790(4) 0.3200(4) 0.3205(2) 0.071(3) Uani 1 1 d .
H40A H 0.5071 0.3050 0.3254 0.085 Uiso 1 1 calc R
C41 C 0.4345(5) 0.3108(5) 0.3480(2) 0.096(4) Uani 1 1 d .
H41A H 0.4327 0.2902 0.3710 0.115 Uiso 1 1 calc R
C42 C 0.3942(5) 0.3316(5) 0.3414(2) 0.081(3) Uani 1 1 d .
H42A H 0.3637 0.3257 0.3598 0.098 Uiso 1 1 calc R
C43 C 0.3973(4) 0.3616(4) 0.3076(2) 0.080(3) Uani 1 1 d .
H43A H 0.3692 0.3766 0.3028 0.096 Uiso 1 1 calc R
C44 C 0.4410(4) 0.3694(4) 0.2813(2) 0.068(3) Uani 1 1 d .
H44A H 0.4421 0.3892 0.2581 0.082 Uiso 1 1 calc R
C45 C 0.4901(4) 0.3317(4) 0.21026(18) 0.049(2) Uani 1 1 d .
C46 C 0.4465(4) 0.2667(4) 0.20966(19) 0.052(2) Uani 1 1 d .
H46A H 0.4435 0.2421 0.2311 0.062 Uiso 1 1 calc R
C47 C 0.4070(4) 0.2372(4) 0.1781(2) 0.061(2) Uani 1 1 d .
H47A H 0.3782 0.1934 0.1779 0.073 Uiso 1 1 calc R
C48 C 0.4119(4) 0.2749(5) 0.14713(19) 0.058(2) Uani 1 1 d .
H48A H 0.3859 0.2563 0.1257 0.070 Uiso 1 1 calc R
C49 C 0.4527(4) 0.3373(4) 0.14719(19) 0.054(2) Uani 1 1 d .
H49A H 0.4550 0.3618 0.1259 0.065 Uiso 1 1 calc R
C50 C 0.4918(4) 0.3660(4) 0.17845(19) 0.056(2) Uani 1 1 d .
H50A H 0.5201 0.4099 0.1779 0.067 Uiso 1 1 calc R
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'
B B 0.0013 0.0007 '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'
Ba Ba -0.3244 2.2819 '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
O1 Ba1 B4 79.9(2) . 2_655
O1 Ba1 B2 145.42(19) . .
B4 Ba1 B2 95.6(2) 2_655 .
O1 Ba1 B1 84.7(2) . 3_665
B4 Ba1 B1 164.6(2) 2_655 3_665
B2 Ba1 B1 96.8(2) . 3_665
O1 Ba1 H1BA 84.1 . .
B4 Ba1 H1BA 106.2 2_655 .
B2 Ba1 H1BA 64.0 . .
B1 Ba1 H1BA 71.5 3_665 .
O1 Ba1 H2BA 136.2 . .
B4 Ba1 H2BA 79.4 2_655 .
B2 Ba1 H2BA 16.7 . .
B1 Ba1 H2BA 112.1 3_665 .
H1BA Ba1 H2BA 65.5 . .
O1 Ba1 H2BC 141.1 . .
B4 Ba1 H2BC 112.6 2_655 .
B2 Ba1 H2BC 17.5 . .
B1 Ba1 H2BC 79.3 3_665 .
H1BA Ba1 H2BC 57.2 . .
H2BA Ba1 H2BC 33.3 . .
O1 Ba2 P4 93.61(3) . .
O1 Ba2 P4 93.61(3) . 2_655
P4 Ba2 P4 119.608(7) . 2_655
O1 Ba2 P4 93.61(3) . 3_665
P4 Ba2 P4 119.608(7) . 3_665
P4 Ba2 P4 119.608(7) 2_655 3_665
O1 Ba2 H3BB 130.0 . .
P4 Ba2 H3BB 70.3 . .
P4 Ba2 H3BB 135.9 2_655 .
P4 Ba2 H3BB 59.9 3_665 .
O1 Ba2 H4BC 73.8 . .
P4 Ba2 H4BC 58.6 . .
P4 Ba2 H4BC 166.8 2_655 .
P4 Ba2 H4BC 66.4 3_665 .
H3BB Ba2 H4BC 57.2 . .
C1 P1 C2 112.1(3) . .
C1 P1 C8 108.3(4) . .
C2 P1 C8 97.2(3) . .
C1 P1 B1 121.1(4) . .
C2 P1 B1 107.5(4) . .
C8 P1 B1 107.9(4) . .
C1 P2 C14 107.4(4) . .
C1 P2 C20 108.8(4) . .
C14 P2 C20 102.8(4) . .
C1 P2 B2 120.3(4) . .
C14 P2 B2 110.9(4) . .
C20 P2 B2 105.2(4) . .
C33 P3 C27 101.8(4) . .
C33 P3 C26 110.2(4) . .
C27 P3 C26 107.9(4) . .
C33 P3 B3 111.2(4) . .
C27 P3 B3 113.1(5) . .
C26 P3 B3 112.1(4) . .
C45 P4 C39 99.4(4) . .
C45 P4 C26 103.7(3) . .
C39 P4 C26 107.9(4) . .
C45 P4 Ba2 113.2(2) . .
C39 P4 Ba2 136.1(3) . .
C26 P4 Ba2 92.6(2) . .
Ba1 O1 Ba1 113.13(12) 2_655 3_665
Ba1 O1 Ba1 113.13(12) 2_655 .
Ba1 O1 Ba1 113.13(12) 3_665 .
Ba1 O1 Ba2 105.51(14) 2_655 .
Ba1 O1 Ba2 105.51(14) 3_665 .
Ba1 O1 Ba2 105.51(14) . .
P1 B1 Ba1 146.0(5) . 2_655
P1 B1 H1BA 109.3 . .
Ba1 B1 H1BA 101.0 2_655 .
P1 B1 H1BB 109.5 . .
Ba1 B1 H1BB 43.5 2_655 .
H1BA B1 H1BB 109.5 . .
P1 B1 H1BC 109.6 . .
Ba1 B1 H1BC 73.0 2_655 .
H1BA B1 H1BC 109.5 . .
H1BB B1 H1BC 109.5 . .
P2 B2 Ba1 144.3(4) . .
P2 B2 H2BA 109.6 . .
Ba1 B2 H2BA 53.1 . .
P2 B2 H2BB 109.5 . .
Ba1 B2 H2BB 106.0 . .
H2BA B2 H2BB 109.5 . .
P2 B2 H2BC 109.4 . .
Ba1 B2 H2BC 60.9 . .
H2BA B2 H2BC 109.5 . .
H2BB B2 H2BC 109.5 . .
P3 B3 H3BA 109.6 . .
P3 B3 H3BB 109.4 . .
H3BA B3 H3BB 109.5 . .
P3 B3 H3BC 109.5 . .
H3BA B3 H3BC 109.5 . .
H3BB B3 H3BC 109.5 . .
C26 B4 Ba1 175.0(6) . 3_665
C26 B4 H4BA 109.4 . .
Ba1 B4 H4BA 72.5 3_665 .
C26 B4 H4BB 109.7 . .
Ba1 B4 H4BB 65.4 3_665 .
H4BA B4 H4BB 109.5 . .
C26 B4 H4BC 109.4 . .
Ba1 B4 H4BC 73.8 3_665 .
H4BA B4 H4BC 109.5 . .
H4BB B4 H4BC 109.5 . .
P1 C1 P2 131.3(4) . .
P1 C1 H1A 114.3 . .
P2 C1 H1A 114.3 . .
C3 C2 C7 118.4(7) . .
C3 C2 P1 123.0(5) . .
C7 C2 P1 118.6(6) . .
C2 C3 C4 121.4(8) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C5 C4 C3 119.2(9) . .
C5 C4 H4A 120.4 . .
C3 C4 H4A 120.4 . .
C4 C5 C6 121.7(8) . .
C4 C5 H5A 119.2 . .
C6 C5 H5A 119.2 . .
C5 C6 C7 118.7(8) . .
C5 C6 H6A 120.6 . .
C7 C6 H6A 120.6 . .
C2 C7 C6 119.9(8) . .
C2 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C13 C8 C9 120.3(8) . .
C13 C8 P1 119.5(7) . .
C9 C8 P1 120.2(6) . .
C10 C9 C8 119.1(9) . .
C10 C9 H9A 120.5 . .
C8 C9 H9A 120.5 . .
C9 C10 C11 121.8(9) . .
C9 C10 H10A 119.1 . .
C11 C10 H10A 119.1 . .
C12 C11 C10 118.1(9) . .
C12 C11 H11A 120.9 . .
C10 C11 H11A 120.9 . .
C11 C12 C13 123.3(9) . .
C11 C12 H12A 118.4 . .
C13 C12 H12A 118.4 . .
C8 C13 C12 117.3(8) . .
C8 C13 H13A 121.3 . .
C12 C13 H13A 121.3 . .
C19 C14 C15 116.0(8) . .
C19 C14 P2 122.1(7) . .
C15 C14 P2 121.9(7) . .
C16 C15 C14 122.0(9) . .
C16 C15 H15A 119.0 . .
C14 C15 H15A 119.0 . .
C17 C16 C15 120.9(9) . .
C17 C16 H16A 119.5 . .
C15 C16 H16A 119.5 . .
C18 C17 C16 118.7(9) . .
C18 C17 H17A 120.7 . .
C16 C17 H17A 120.7 . .
C17 C18 C19 120.5(9) . .
C17 C18 H18A 119.8 . .
C19 C18 H18A 119.8 . .
C14 C19 C18 121.9(8) . .
C14 C19 H19A 119.1 . .
C18 C19 H19A 119.1 . .
C25 C20 C21 118.8(8) . .
C25 C20 P2 119.2(7) . .
C21 C20 P2 121.8(7) . .
C20 C21 C22 120.3(10) . .
C20 C21 H21A 119.9 . .
C22 C21 H21A 119.9 . .
C21 C22 C23 118.5(11) . .
C21 C22 H22A 120.7 . .
C23 C22 H22A 120.7 . .
C24 C23 C22 121.1(10) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C25 C24 C23 118.7(10) . .
C25 C24 H24A 120.7 . .
C23 C24 H24A 120.7 . .
C24 C25 C20 122.5(9) . .
C24 C25 H25A 118.8 . .
C20 C25 H25A 118.8 . .
B4 C26 P3 110.1(5) . .
B4 C26 P4 104.3(5) . .
P3 C26 P4 109.9(4) . .
B4 C26 H26A 110.8 . .
P3 C26 H26A 110.8 . .
P4 C26 H26A 110.8 . .
C32 C27 C28 118.1(9) . .
C32 C27 P3 117.7(7) . .
C28 C27 P3 124.2(7) . .
C29 C28 C27 122.4(10) . .
C29 C28 H28A 118.8 . .
C27 C28 H28A 118.8 . .
C28 C29 C30 119.8(11) . .
C28 C29 H29A 120.1 . .
C30 C29 H29A 120.1 . .
C31 C30 C29 118.1(11) . .
C31 C30 H30A 121.0 . .
C29 C30 H30A 121.0 . .
C32 C31 C30 120.5(11) . .
C32 C31 H31A 119.7 . .
C30 C31 H31A 119.7 . .
C31 C32 C27 121.0(10) . .
C31 C32 H32A 119.5 . .
C27 C32 H32A 119.5 . .
C34 C33 C38 118.4(7) . .
C34 C33 P3 119.2(7) . .
C38 C33 P3 122.3(6) . .
C33 C34 C35 120.3(9) . .
C33 C34 H34A 119.8 . .
C35 C34 H34A 119.8 . .
C36 C35 C34 119.6(8) . .
C36 C35 H35A 120.2 . .
C34 C35 H35A 120.2 . .
C35 C36 C37 121.4(8) . .
C35 C36 H36A 119.3 . .
C37 C36 H36A 119.3 . .
C36 C37 C38 121.2(8) . .
C36 C37 H37A 119.4 . .
C38 C37 H37A 119.4 . .
C33 C38 C37 118.6(8) . .
C33 C38 H38A 120.7 . .
C37 C38 H38A 120.7 . .
C40 C39 C44 115.9(7) . .
C40 C39 P4 122.3(6) . .
C44 C39 P4 121.7(5) . .
C39 C40 C41 123.0(8) . .
C39 C40 H40A 118.5 . .
C41 C40 H40A 118.5 . .
C42 C41 C40 119.1(8) . .
C42 C41 H41A 120.4 . .
C40 C41 H41A 120.4 . .
C41 C42 C43 119.8(8) . .
C41 C42 H42A 120.1 . .
C43 C42 H42A 120.1 . .
C44 C43 C42 119.5(9) . .
C44 C43 H43A 120.2 . .
C42 C43 H43A 120.2 . .
C43 C44 C39 122.6(8) . .
C43 C44 H44A 118.7 . .
C39 C44 H44A 118.7 . .
C50 C45 C46 116.7(7) . .
C50 C45 P4 127.6(6) . .
C46 C45 P4 115.5(5) . .
C45 C46 C47 122.0(7) . .
C45 C46 H46A 119.0 . .
C47 C46 H46A 119.0 . .
C48 C47 C46 117.7(8) . .
C48 C47 H47A 121.2 . .
C46 C47 H47A 121.2 . .
C49 C48 C47 121.4(7) . .
C49 C48 H48A 119.3 . .
C47 C48 H48A 119.3 . .
C48 C49 C50 120.5(7) . .
C48 C49 H49A 119.7 . .
C50 C49 H49A 119.7 . .
C45 C50 C49 121.6(8) . .
C45 C50 H50A 119.2 . .
C49 C50 H50A 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 O1 2.4805(18) .
Ba1 B4 3.036(8) 2_655
Ba1 B2 3.195(8) .
Ba1 B1 3.285(8) 3_665
Ba1 H1BA 2.9701 .
Ba1 H2BA 2.7217 .
Ba1 H2BC 2.8494 .
Ba2 O1 2.822(7) .
Ba2 P4 3.469(2) .
Ba2 P4 3.469(2) 2_655
Ba2 P4 3.469(2) 3_665
Ba2 H3BB 2.8883 .
Ba2 H4BC 2.9480 .
P1 C1 1.696(8) .
P1 C2 1.834(7) .
P1 C8 1.863(9) .
P1 B1 1.915(9) .
P2 C1 1.709(8) .
P2 C14 1.794(8) .
P2 C20 1.845(8) .
P2 B2 1.927(8) .
P3 C33 1.809(8) .
P3 C27 1.814(9) .
P3 C26 1.830(7) .
P3 B3 1.919(9) .
P4 C45 1.814(7) .
P4 C39 1.819(8) .
P4 C26 1.838(8) .
O1 Ba1 2.4805(18) 2_655
O1 Ba1 2.4805(18) 3_665
B1 Ba1 3.285(8) 2_655
B1 H1BA 0.9800 .
B1 H1BB 0.9800 .
B1 H1BC 0.9800 .
B2 H2BA 0.9800 .
B2 H2BB 0.9800 .
B2 H2BC 0.9800 .
B3 H3BA 0.9800 .
B3 H3BB 0.9800 .
B3 H3BC 0.9800 .
B4 C26 1.638(10) .
B4 Ba1 3.036(8) 3_665
B4 H4BA 0.9800 .
B4 H4BB 0.9800 .
B4 H4BC 0.9800 .
C1 H1A 0.9500 .
C2 C3 1.383(10) .
C2 C7 1.391(10) .
C3 C4 1.406(10) .
C3 H3A 0.9500 .
C4 C5 1.336(11) .
C4 H4A 0.9500 .
C5 C6 1.387(11) .
C5 H5A 0.9500 .
C6 C7 1.416(11) .
C6 H6A 0.9500 .
C7 H7A 0.9500 .
C8 C13 1.396(10) .
C8 C9 1.402(10) .
C9 C10 1.376(12) .
C9 H9A 0.9500 .
C10 C11 1.376(13) .
C10 H10A 0.9500 .
C11 C12 1.359(12) .
C11 H11A 0.9500 .
C12 C13 1.397(11) .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 C19 1.381(11) .
C14 C15 1.386(11) .
C15 C16 1.389(11) .
C15 H15A 0.9500 .
C16 C17 1.364(12) .
C16 H16A 0.9500 .
C17 C18 1.360(12) .
C17 H17A 0.9500 .
C18 C19 1.405(11) .
C18 H18A 0.9500 .
C19 H19A 0.9500 .
C20 C25 1.364(10) .
C20 C21 1.375(11) .
C21 C22 1.374(12) .
C21 H21A 0.9500 .
C22 C23 1.397(15) .
C22 H22A 0.9500 .
C23 C24 1.356(14) .
C23 H23A 0.9500 .
C24 C25 1.353(11) .
C24 H24A 0.9500 .
C25 H25A 0.9500 .
C26 H26A 1.0000 .
C27 C32 1.398(11) .
C27 C28 1.392(11) .
C28 C29 1.359(12) .
C28 H28A 0.9500 .
C29 C30 1.421(14) .
C29 H29A 0.9500 .
C30 C31 1.411(15) .
C30 H30A 0.9500 .
C31 C32 1.374(13) .
C31 H31A 0.9500 .
C32 H32A 0.9500 .
C33 C34 1.387(10) .
C33 C38 1.387(10) .
C34 C35 1.406(11) .
C34 H34A 0.9500 .
C35 C36 1.327(11) .
C35 H35A 0.9500 .
C36 C37 1.344(10) .
C36 H36A 0.9500 .
C37 C38 1.398(10) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C40 1.362(9) .
C39 C44 1.386(11) .
C40 C41 1.396(11) .
C40 H40A 0.9500 .
C41 C42 1.347(12) .
C41 H41A 0.9500 .
C42 C43 1.388(11) .
C42 H42A 0.9500 .
C43 C44 1.361(10) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C45 C50 1.395(9) .
C45 C46 1.414(10) .
C46 C47 1.421(10) .
C46 H46A 0.9500 .
C47 C48 1.401(10) .
C47 H47A 0.9500 .
C48 C49 1.353(10) .
C48 H48A 0.9500 .
C49 C50 1.404(10) .
C49 H49A 0.9500 .
C50 H50A 0.9500 .
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 -0.002 5308 918 ' '
2 0.333 0.667 0.136 16 1 ' '
3 0.333 0.667 0.636 16 2 ' '
4 0.667 0.333 0.364 16 2 ' '
5 0.667 0.333 0.864 16 2 ' '
