#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:55:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179161 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312246.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_4312246
loop_
_publ_author_name
'Stuart Blair'
'Keith Izod'
'William Clegg'
'Ross W. Harrington'
_publ_section_title
;
 Complexes of the Heavier Alkaline Earth Metals Ca, Sr, and Ba with
 O-Functionalized Phosphanide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8526
_journal_page_last               8531
_journal_paper_doi               10.1021/ic048978a
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C40 H76 Ba O5 P2 Si4'
_chemical_formula_weight         948.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 103.401(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0099(5)
_cell_length_b                   18.5854(7)
_cell_length_c                   20.2378(8)
_cell_measurement_reflns_used    19853
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.28
_cell_volume                     5126.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'fine-slice ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21230
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.85
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.966
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.280
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.530(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         11036
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0295
_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)+(0.0232P)²+4.0862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                10701
_reflns_number_total             11036
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic048978asi20040728_063537_2.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4312246
loop_
_symmetry_equiv_pos_as_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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba Ba 0.499858(9) 0.557801(8) 0.750079(8) 0.02058(4) Uani 1 1 d . . .
P1 P 0.67210(6) 0.50450(4) 0.86985(4) 0.02319(16) Uani 1 1 d . . .
C1 C 0.6541(2) 0.40870(16) 0.87647(16) 0.0209(6) Uani 1 1 d . . .
C2 C 0.7272(3) 0.35803(18) 0.90266(16) 0.0321(7) Uani 1 1 d . . .
H2 H 0.7931 0.3739 0.9172 0.039 Uiso 1 1 calc R . .
C3 C 0.7065(3) 0.2847(2) 0.9082(2) 0.0404(10) Uani 1 1 d . . .
H3 H 0.7582 0.2519 0.9257 0.048 Uiso 1 1 calc R . .
C4 C 0.6112(3) 0.2603(2) 0.8883(2) 0.0478(10) Uani 1 1 d . . .
H4 H 0.5968 0.2108 0.8926 0.057 Uiso 1 1 calc R . .
C5 C 0.5363(3) 0.30866(18) 0.86197(18) 0.0379(8) Uani 1 1 d . . .
H5 H 0.4706 0.2922 0.8478 0.046 Uiso 1 1 calc R . .
C6 C 0.5576(2) 0.38104(17) 0.85631(15) 0.0272(6) Uani 1 1 d . . .
O1 O 0.48575(17) 0.43166(12) 0.82974(12) 0.0296(5) Uani 1 1 d . . .
C7 C 0.3854(3) 0.4080(2) 0.8150(2) 0.0408(9) Uani 1 1 d . . .
H7A H 0.3422 0.4483 0.7968 0.061 Uiso 1 1 calc R . .
H7B H 0.3693 0.3904 0.8567 0.061 Uiso 1 1 calc R . .
H7C H 0.3763 0.3691 0.7814 0.061 Uiso 1 1 calc R . .
C8 C 0.8059(2) 0.51869(17) 0.90916(15) 0.0249(6) Uani 1 1 d . . .
H8 H 0.8258 0.4794 0.9433 0.030 Uiso 1 1 calc R . .
Si1 Si 0.81198(6) 0.60448(5) 0.95871(5) 0.02831(19) Uani 1 1 d . . .
C9 C 0.7543(3) 0.5907(2) 1.0322(2) 0.0415(9) Uani 1 1 d . . .
H9A H 0.7575 0.6356 1.0580 0.062 Uiso 1 1 calc R . .
H9B H 0.7896 0.5528 1.0617 0.062 Uiso 1 1 calc R . .
H9C H 0.6856 0.5765 1.0154 0.062 Uiso 1 1 calc R . .
C10 C 0.7476(3) 0.6793(2) 0.9039(2) 0.0447(9) Uani 1 1 d . . .
H10A H 0.7778 0.6863 0.8652 0.067 Uiso 1 1 calc R . .
H10B H 0.7531 0.7237 0.9305 0.067 Uiso 1 1 calc R . .
H10C H 0.6782 0.6669 0.8871 0.067 Uiso 1 1 calc R . .
C11 C 0.9412(3) 0.6353(2) 0.9953(2) 0.0487(10) Uani 1 1 d . . .
H11A H 0.9749 0.6428 0.9585 0.073 Uiso 1 1 calc R . .
H11B H 0.9761 0.5985 1.0265 0.073 Uiso 1 1 calc R . .
H11C H 0.9400 0.6805 1.0201 0.073 Uiso 1 1 calc R . .
Si2 Si 0.88670(6) 0.50996(5) 0.84760(5) 0.0313(2) Uani 1 1 d . . .
C12 C 1.0167(3) 0.4916(3) 0.8942(2) 0.0536(11) Uani 1 1 d . . .
H12A H 1.0582 0.4873 0.8615 0.080 Uiso 1 1 calc R . .
H12B H 1.0193 0.4467 0.9199 0.080 Uiso 1 1 calc R . .
H12C H 1.0404 0.5313 0.9256 0.080 Uiso 1 1 calc R . .
C13 C 0.8477(3) 0.4358(2) 0.7853(2) 0.0505(10) Uani 1 1 d . . .
H13A H 0.8921 0.4336 0.7543 0.076 Uiso 1 1 calc R . .
H13B H 0.7806 0.4448 0.7591 0.076 Uiso 1 1 calc R . .
H13C H 0.8498 0.3900 0.8095 0.076 Uiso 1 1 calc R . .
C14 C 0.8849(3) 0.5960(2) 0.7981(2) 0.0512(10) Uani 1 1 d . . .
H14A H 0.9274 0.5909 0.7661 0.077 Uiso 1 1 calc R . .
H14B H 0.9087 0.6357 0.8295 0.077 Uiso 1 1 calc R . .
H14C H 0.8177 0.6062 0.7729 0.077 Uiso 1 1 calc R . .
P2 P 0.29884(6) 0.53054(4) 0.64489(4) 0.02273(16) Uani 1 1 d . . .
C15 C 0.2945(2) 0.43683(15) 0.62053(14) 0.0211(6) Uani 1 1 d . . .
C16 C 0.2115(2) 0.40024(18) 0.58192(17) 0.0298(7) Uani 1 1 d . . .
H16 H 0.1514 0.4259 0.5685 0.036 Uiso 1 1 calc R . .
C17 C 0.2137(3) 0.3296(2) 0.5631(2) 0.0417(9) Uani 1 1 d . . .
H17 H 0.1563 0.3077 0.5365 0.050 Uiso 1 1 calc R . .
C18 C 0.2990(3) 0.2900(2) 0.5824(3) 0.0458(12) Uani 1 1 d . . .
H18 H 0.3006 0.2410 0.5692 0.055 Uiso 1 1 calc R . .
C19 C 0.3827(3) 0.32254(18) 0.62139(18) 0.0356(8) Uani 1 1 d . . .
H19 H 0.4415 0.2956 0.6356 0.043 Uiso 1 1 calc R . .
C20 C 0.3802(2) 0.39384(17) 0.63945(16) 0.0232(7) Uani 1 1 d . . .
O2 O 0.46259(16) 0.42881(11) 0.67778(11) 0.0264(5) Uani 1 1 d . . .
C21 C 0.5534(2) 0.38994(19) 0.69078(18) 0.0348(8) Uani 1 1 d . . .
H21A H 0.6057 0.4200 0.7176 0.052 Uiso 1 1 calc R . .
H21B H 0.5694 0.3774 0.6476 0.052 Uiso 1 1 calc R . .
H21C H 0.5470 0.3459 0.7160 0.052 Uiso 1 1 calc R . .
C22 C 0.1790(2) 0.57016(16) 0.59657(16) 0.0228(6) Uani 1 1 d . . .
H22 H 0.1522 0.5350 0.5595 0.027 Uiso 1 1 calc R . .
Si3 Si 0.21103(7) 0.65213(6) 0.55314(6) 0.0362(2) Uani 1 1 d . . .
C23 C 0.0984(3) 0.7070(2) 0.5136(2) 0.0529(11) Uani 1 1 d . . .
H23A H 0.1181 0.7495 0.4913 0.079 Uiso 1 1 calc R . .
H23B H 0.0655 0.7222 0.5490 0.079 Uiso 1 1 calc R . .
H23C H 0.0534 0.6776 0.4799 0.079 Uiso 1 1 calc R . .
C24 C 0.2967(3) 0.7126(2) 0.6130(3) 0.0622(13) Uani 1 1 d . . .
H24A H 0.3116 0.7549 0.5884 0.093 Uiso 1 1 calc R . .
H24B H 0.3576 0.6866 0.6326 0.093 Uiso 1 1 calc R . .
H24C H 0.2658 0.7279 0.6495 0.093 Uiso 1 1 calc R . .
C25 C 0.2686(3) 0.6231(3) 0.4828(2) 0.0527(12) Uani 1 1 d . . .
H25A H 0.2858 0.6656 0.4594 0.079 Uiso 1 1 calc R . .
H25B H 0.2222 0.5932 0.4506 0.079 Uiso 1 1 calc R . .
H25C H 0.3281 0.5952 0.5017 0.079 Uiso 1 1 calc R . .
Si4 Si 0.08283(6) 0.57808(5) 0.64721(5) 0.02830(19) Uani 1 1 d . . .
C26 C -0.0432(3) 0.5827(3) 0.5897(2) 0.0504(10) Uani 1 1 d . . .
H26A H -0.0546 0.5398 0.5608 0.076 Uiso 1 1 calc R . .
H26B H -0.0484 0.6258 0.5612 0.076 Uiso 1 1 calc R . .
H26C H -0.0923 0.5849 0.6172 0.076 Uiso 1 1 calc R . .
C27 C 0.0841(3) 0.4976(2) 0.7029(2) 0.0512(11) Uani 1 1 d . . .
H27A H 0.0761 0.4539 0.6750 0.077 Uiso 1 1 calc R . .
H27B H 0.0301 0.5012 0.7260 0.077 Uiso 1 1 calc R . .
H27C H 0.1467 0.4955 0.7367 0.077 Uiso 1 1 calc R . .
C28 C 0.0983(3) 0.6618(2) 0.6997(2) 0.0499(10) Uani 1 1 d . . .
H28A H 0.0977 0.7038 0.6703 0.075 Uiso 1 1 calc R . .
H28B H 0.1610 0.6599 0.7335 0.075 Uiso 1 1 calc R . .
H28C H 0.0444 0.6657 0.7229 0.075 Uiso 1 1 calc R . .
O3 O 0.41440(18) 0.60929(14) 0.84852(12) 0.0391(6) Uani 1 1 d . . .
C29 C 0.4528(3) 0.6107(3) 0.9210(2) 0.0527(11) Uani 1 1 d . . .
H29A H 0.4616 0.6608 0.9380 0.063 Uiso 1 1 calc R . .
H29B H 0.5165 0.5852 0.9338 0.063 Uiso 1 1 calc R . .
C30 C 0.3756(4) 0.5725(3) 0.9480(3) 0.0734(15) Uani 1 1 d . . .
H30A H 0.3917 0.5208 0.9547 0.088 Uiso 1 1 calc R . .
H30B H 0.3707 0.5934 0.9921 0.088 Uiso 1 1 calc R . .
C31 C 0.2818(4) 0.5820(3) 0.8968(3) 0.0634(13) Uani 1 1 d . . .
H31A H 0.2363 0.6132 0.9147 0.076 Uiso 1 1 calc R . .
H31B H 0.2496 0.5350 0.8838 0.076 Uiso 1 1 calc R . .
C32 C 0.3101(3) 0.6165(3) 0.8375(2) 0.0557(12) Uani 1 1 d . . .
H32A H 0.2770 0.5922 0.7948 0.067 Uiso 1 1 calc R . .
H32B H 0.2912 0.6679 0.8344 0.067 Uiso 1 1 calc R . .
O4 O 0.59001(18) 0.56088(15) 0.64300(12) 0.0406(6) Uani 1 1 d . . .
C33 C 0.6854(3) 0.5746(3) 0.6316(2) 0.0492(10) Uani 1 1 d . . .
H33A H 0.7244 0.5297 0.6364 0.059 Uiso 1 1 calc R . .
H33B H 0.7207 0.6103 0.6647 0.059 Uiso 1 1 calc R . .
C34 C 0.6692(3) 0.6035(3) 0.5600(2) 0.0545(11) Uani 1 1 d . . .
H34A H 0.7146 0.5805 0.5354 0.065 Uiso 1 1 calc R . .
H34B H 0.6793 0.6563 0.5603 0.065 Uiso 1 1 calc R . .
C35 C 0.5631(3) 0.5846(3) 0.5270(2) 0.0574(12) Uani 1 1 d . . .
H35A H 0.5211 0.6281 0.5204 0.069 Uiso 1 1 calc R . .
H35B H 0.5579 0.5608 0.4826 0.069 Uiso 1 1 calc R . .
C36 C 0.5347(3) 0.5339(3) 0.5774(2) 0.0527(11) Uani 1 1 d . . .
H36A H 0.4632 0.5357 0.5744 0.063 Uiso 1 1 calc R . .
H36B H 0.5536 0.4839 0.5697 0.063 Uiso 1 1 calc R . .
O5 O 0.5378(2) 0.70226(13) 0.74219(14) 0.0475(7) Uani 1 1 d . . .
C37 C 0.5158(4) 0.7577(2) 0.7858(3) 0.0601(12) Uani 1 1 d . . .
H37A H 0.5194 0.7385 0.8319 0.072 Uiso 1 1 calc R . .
H37B H 0.4490 0.7770 0.7675 0.072 Uiso 1 1 calc R . .
C38 C 0.5903(5) 0.8148(2) 0.7878(3) 0.0760(16) Uani 1 1 d . . .
H38A H 0.5582 0.8623 0.7779 0.091 Uiso 1 1 calc R . .
H38B H 0.6356 0.8167 0.8333 0.091 Uiso 1 1 calc R . .
C39 C 0.6441(5) 0.7962(3) 0.7361(4) 0.102(2) Uani 1 1 d . . .
H39A H 0.6469 0.8379 0.7062 0.122 Uiso 1 1 calc R . .
H39B H 0.7119 0.7811 0.7576 0.122 Uiso 1 1 calc R . .
C40 C 0.5900(6) 0.7378(3) 0.6980(3) 0.105(3) Uani 1 1 d . . .
H40A H 0.5433 0.7564 0.6572 0.126 Uiso 1 1 calc R . .
H40B H 0.6353 0.7038 0.6833 0.126 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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
_geom_angle_publ_flag
P1 Ba O1 56.90(5) . . ?
P1 Ba P2 150.70(2) . . ?
P1 Ba O2 98.61(5) . . ?
P1 Ba O3 86.33(6) . . ?
P1 Ba O4 101.69(5) . . ?
P1 Ba O5 103.15(6) . . ?
O1 Ba P2 94.63(5) . . ?
O1 Ba O2 64.25(7) . . ?
O1 Ba O3 77.15(8) . . ?
O1 Ba O4 124.20(8) . . ?
O1 Ba O5 150.17(7) . . ?
P2 Ba O2 58.62(5) . . ?
P2 Ba O3 94.30(6) . . ?
P2 Ba O4 88.44(5) . . ?
P2 Ba O5 105.79(6) . . ?
O2 Ba O3 128.59(8) . . ?
O2 Ba O4 70.70(8) . . ?
O2 Ba O5 145.37(8) . . ?
O3 Ba O4 158.24(9) . . ?
O3 Ba O5 79.80(8) . . ?
O4 Ba O5 78.68(8) . . ?
Ba P1 C1 105.74(11) . . ?
Ba P1 C8 142.34(11) . . ?
C1 P1 C8 104.44(15) . . ?
P1 C1 C2 126.0(3) . . ?
P1 C1 C6 118.4(2) . . ?
C2 C1 C6 115.5(3) . . ?
C1 C2 C3 122.5(4) . . ?
C2 C3 C4 120.0(4) . . ?
C3 C4 C5 119.5(3) . . ?
C4 C5 C6 120.1(3) . . ?
C1 C6 C5 122.5(3) . . ?
C1 C6 O1 115.0(3) . . ?
C5 C6 O1 122.5(3) . . ?
Ba O1 C6 129.04(19) . . ?
Ba O1 C7 108.90(19) . . ?
C6 O1 C7 117.3(3) . . ?
P1 C8 Si1 105.25(15) . . ?
P1 C8 Si2 113.80(16) . . ?
Si1 C8 Si2 118.01(17) . . ?
C8 Si1 C9 109.57(17) . . ?
C8 Si1 C10 110.98(16) . . ?
C8 Si1 C11 112.94(16) . . ?
C9 Si1 C10 109.61(19) . . ?
C9 Si1 C11 106.44(19) . . ?
C10 Si1 C11 107.2(2) . . ?
C8 Si2 C12 110.26(16) . . ?
C8 Si2 C13 112.75(16) . . ?
C8 Si2 C14 110.15(17) . . ?
C12 Si2 C13 107.7(2) . . ?
C12 Si2 C14 108.2(2) . . ?
C13 Si2 C14 107.6(2) . . ?
Ba P2 C15 107.90(10) . . ?
Ba P2 C22 146.71(10) . . ?
C15 P2 C22 105.39(14) . . ?
P2 C15 C16 125.8(2) . . ?
P2 C15 C20 119.7(2) . . ?
C16 C15 C20 114.5(3) . . ?
C15 C16 C17 123.0(3) . . ?
C16 C17 C18 120.4(3) . . ?
C17 C18 C19 119.3(4) . . ?
C18 C19 C20 120.0(3) . . ?
C15 C20 C19 122.8(3) . . ?
C15 C20 O2 115.3(3) . . ?
C19 C20 O2 121.9(3) . . ?
Ba O2 C20 136.23(18) . . ?
Ba O2 C21 106.64(17) . . ?
C20 O2 C21 116.9(2) . . ?
P2 C22 Si3 106.32(15) . . ?
P2 C22 Si4 114.38(16) . . ?
Si3 C22 Si4 118.33(16) . . ?
C22 Si3 C23 111.80(16) . . ?
C22 Si3 C24 111.94(18) . . ?
C22 Si3 C25 108.41(18) . . ?
C23 Si3 C24 107.3(2) . . ?
C23 Si3 C25 107.3(2) . . ?
C24 Si3 C25 109.9(2) . . ?
C22 Si4 C26 110.86(17) . . ?
C22 Si4 C27 110.99(15) . . ?
C22 Si4 C28 111.85(17) . . ?
C26 Si4 C27 106.6(2) . . ?
C26 Si4 C28 106.44(19) . . ?
C27 Si4 C28 109.9(2) . . ?
Ba O3 C29 128.8(2) . . ?
Ba O3 C32 121.6(2) . . ?
C29 O3 C32 106.5(3) . . ?
O3 C29 C30 103.4(3) . . ?
C29 C30 C31 106.6(4) . . ?
C30 C31 C32 104.8(4) . . ?
O3 C32 C31 106.7(3) . . ?
Ba O4 C33 138.4(2) . . ?
Ba O4 C36 117.7(2) . . ?
C33 O4 C36 103.5(3) . . ?
O4 C33 C34 106.2(3) . . ?
C33 C34 C35 104.6(3) . . ?
C34 C35 C36 103.4(3) . . ?
O4 C36 C35 103.5(4) . . ?
Ba O5 C37 126.4(2) . . ?
Ba O5 C40 128.1(3) . . ?
C37 O5 C40 105.3(3) . . ?
O5 C37 C38 106.3(4) . . ?
C37 C38 C39 106.7(4) . . ?
C38 C39 C40 105.4(5) . . ?
O5 C40 C39 107.1(5) . . ?
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
Ba P1 3.1572(8) . ?
Ba O1 2.878(2) . ?
Ba P2 3.1529(8) . ?
Ba O2 2.794(2) . ?
Ba O3 2.725(2) . ?
Ba O4 2.750(2) . ?
Ba O5 2.749(2) . ?
P1 C1 1.808(3) . ?
P1 C8 1.878(3) . ?
C1 C2 1.401(5) . ?
C1 C6 1.416(4) . ?
C2 C3 1.402(5) . ?
C3 C4 1.379(6) . ?
C4 C5 1.391(5) . ?
C5 C6 1.388(5) . ?
C6 O1 1.391(4) . ?
O1 C7 1.437(4) . ?
C8 Si1 1.875(3) . ?
C8 Si2 1.874(3) . ?
Si1 C9 1.867(4) . ?
Si1 C10 1.875(4) . ?
Si1 C11 1.880(4) . ?
Si2 C12 1.878(4) . ?
Si2 C13 1.863(4) . ?
Si2 C14 1.884(4) . ?
P2 C15 1.807(3) . ?
P2 C22 1.886(3) . ?
C15 C16 1.416(4) . ?
C15 C20 1.419(4) . ?
C16 C17 1.370(5) . ?
C17 C18 1.380(6) . ?
C18 C19 1.391(5) . ?
C19 C20 1.377(5) . ?
C20 O2 1.393(4) . ?
O2 C21 1.433(4) . ?
C22 Si3 1.865(3) . ?
C22 Si4 1.878(3) . ?
Si3 C23 1.893(4) . ?
Si3 C24 1.870(5) . ?
Si3 C25 1.871(5) . ?
Si4 C26 1.877(4) . ?
Si4 C27 1.870(4) . ?
Si4 C28 1.869(4) . ?
O3 C29 1.440(4) . ?
O3 C32 1.432(5) . ?
C29 C30 1.501(7) . ?
C30 C31 1.483(7) . ?
C31 C32 1.493(7) . ?
O4 C33 1.430(5) . ?
O4 C36 1.462(5) . ?
C33 C34 1.514(6) . ?
C34 C35 1.523(6) . ?
C35 C36 1.507(6) . ?
O5 C37 1.435(5) . ?
O5 C40 1.440(6) . ?
C37 C38 1.482(6) . ?
C38 C39 1.466(8) . ?
C39 C40 1.442(8) . ?
