#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:20:55 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178744 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/55/4085573.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_4085573
loop_
_publ_author_name
'Izod, Keith'
'Wills, Corinne'
'El-Hamruni, Salima'
'Harrington, Ross W.'
'Waddell, Paul G.'
'Probert, Michael R.'
_publ_section_title
;
 Structural Diversity in Alkaline Earth Metal Complexes of a
 Phosphine-Borane-Stabilized 1,3-Dicarbanion
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2406
_journal_paper_doi               10.1021/om501183p
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C22 H46.8 B Ba O2 P Si2'
_chemical_formula_sum            'C22 H47 B Ba O2 P Si2'
_chemical_formula_weight         578.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2014-11-20
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2014.11.20 svn.r3094 for OlexSys, GUI svn.r4947)
;
_cell_angle_alpha                100.457(3)
_cell_angle_beta                 103.592(3)
_cell_angle_gamma                116.449(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8258(3)
_cell_length_b                   11.8510(4)
_cell_length_c                   14.1952(4)
_cell_measurement_reflns_used    7669
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      29.6013
_cell_measurement_theta_min      2.9367
_cell_volume                     1496.77(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details
;
  1 omega  -41.00  -10.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -10.8627   77.0000   60.0000 31

  2 omega   -7.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5815   77.0000  120.0000 98

  3 omega  -15.00   91.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5815   77.0000    0.0000 106

  4 omega   -5.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.5815   77.0000 -120.0000 95
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0697973491
_diffrn_orient_matrix_UB_12      -0.0510827915
_diffrn_orient_matrix_UB_13      -0.0369930109
_diffrn_orient_matrix_UB_21      -0.0319844006
_diffrn_orient_matrix_UB_22      -0.0015982234
_diffrn_orient_matrix_UB_23      0.0383755273
_diffrn_orient_matrix_UB_31      -0.0158676997
_diffrn_orient_matrix_UB_32      0.0490592770
_diffrn_orient_matrix_UB_33      -0.0113280588
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13108
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.671
_diffrn_reflns_theta_min         2.944
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82406
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     336
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0327
_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)+(0.0434P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0771
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5137
_reflns_number_total             7008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om501183p_si_001.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4085571--4085574.cif.'
_cod_original_cell_volume        1496.77(9)
_cod_database_code               4085573
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'C14 H28 B Ba P si2'
_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.
;
_shelx_estimated_absorpt_t_max   0.666
_shelx_estimated_absorpt_t_min   0.650
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C17 \\sim O1-C17A \\sim O1-C15 \\sim O1-C15A \\sim O2A-C21 \\sim O2A-C19
 with sigma of 0.02
 C20-C19 \\sim C22-C21 \\sim C16-C15 \\sim C16A-C15A \\sim C18-C17 \\sim
C18A-C17A
 with sigma of 0.02
 C22A-C21A \\sim C22A-C20A \\sim C20A-C19A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C15A)
Uanis(C17) = Uanis(C17A)
Uanis(C18) = Uanis(C18A)
Uanis(C16) = Uanis(C16A)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C15(0.7) H15A(0.7) H15B(0.7) C16(0.7) H16A(0.7) H16B(0.7)
 H16C(0.7) C17(0.7) H17A(0.7) H17B(0.7) C18(0.7) H18A(0.7) H18B(0.7) H18C(0.7)
 C19(0.4) H19A(0.4) H19B(0.4) C19A(0.6) H19C(0.6) H19D(0.6) C20A(0.6) H20A(0.6)
 H20B(0.6) C20(0.4) H20C(0.4) H20D(0.4) H20E(0.4) C21A(0.6) H21A(0.6) H21B(0.6)
 C22A(0.6) H22A(0.6) H22B(0.6) C15A(0.3) H15C(0.3) H15D(0.3) C17A(0.3)
 H17C(0.3) H17D(0.3) C18A(0.3) H18D(0.3) H18E(0.3) H18F(0.3) C16A(0.3)
 H16D(0.3) H16E(0.3) H16F(0.3) C21(0.4) H21C(0.4) H21D(0.4) C22(0.4) H22C(0.4)
 H22D(0.4) H22E(0.4)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C11(H11)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C19A(H19C,H19D), C20A(H20A,
 H20B), C21A(H21A,H21B), C22A(H22A,H22B), C15A(H15C,H15D), C17A(H17C,H17D),
 C21(H21C,H21D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C20(H20C,H20D,H20E), C18A(H18D,H18E,H18F), C16A(H16D,H16E,H16F),
 C22(H22C,H22D,H22E)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.27418(2) 0.32440(2) 0.84303(2) 0.04263(7) Uani 1 1 d . U . . .
B1 B 0.6543(4) 0.5869(4) 0.9265(2) 0.0391(7) Uani 1 1 d . U . . .
H1A H 0.562(3) 0.569(3) 0.954(2) 0.047(8) Uiso 1 1 d . . . . .
H1B H 0.719(3) 0.552(3) 0.965(2) 0.056(9) Uiso 1 1 d . . . . .
H1C H 0.723(4) 0.697(4) 0.943(3) 0.078(11) Uiso 1 1 d . . . . .
P1 P 0.55848(7) 0.48449(7) 0.78174(5) 0.03257(15) Uani 1 1 d . U . . .
O1 O -0.0188(2) 0.2563(3) 0.7850(2) 0.0718(7) Uani 1 1 d D U . . .
Si1 Si 0.41467(9) 0.18411(8) 0.64747(7) 0.0463(2) Uani 1 1 d . U . . .
Si2 Si 0.39355(9) 0.64632(8) 0.75544(6) 0.04145(18) Uani 1 1 d . U . . .
C1 C 0.6960(3) 0.5509(3) 0.72047(19) 0.0363(6) Uani 1 1 d . U . . .
C2 C 0.6663(3) 0.5879(4) 0.6350(2) 0.0514(8) Uani 1 1 d . U . . .
H2 H 0.5757 0.5858 0.6095 0.062 Uiso 1 1 calc R . . . .
C3 C 0.7675(4) 0.6280(4) 0.5860(2) 0.0673(10) Uani 1 1 d . U . . .
H3 H 0.7448 0.6519 0.5266 0.081 Uiso 1 1 calc R . . . .
C4 C 0.9007(4) 0.6336(4) 0.6225(3) 0.0616(9) Uani 1 1 d . U . . .
H4 H 0.9696 0.6603 0.5885 0.074 Uiso 1 1 calc R . . . .
C5 C 0.9319(4) 0.5997(4) 0.7091(3) 0.0579(8) Uani 1 1 d . U . . .
H5 H 1.0238 0.6044 0.7357 0.069 Uiso 1 1 calc R . . . .
C6 C 0.8313(3) 0.5590(3) 0.7579(2) 0.0477(7) Uani 1 1 d . U . . .
H6 H 0.8549 0.5362 0.8177 0.057 Uiso 1 1 calc R . . . .
C7 C 0.5024(3) 0.3179(3) 0.7699(2) 0.0399(6) Uani 1 1 d . U . . .
H7 H 0.5756 0.3095 0.8216 0.048 Uiso 1 1 calc R . . . .
C8 C 0.4341(4) 0.0395(4) 0.6669(3) 0.0764(11) Uani 1 1 d . U . . .
H8A H 0.5388 0.0699 0.7000 0.115 Uiso 1 1 calc GR . . . .
H8B H 0.3937 -0.0295 0.6003 0.115 Uiso 1 1 calc GR . . . .
H8C H 0.3798 0.0025 0.7105 0.115 Uiso 1 1 calc GR . . . .
C9 C 0.2103(3) 0.1194(4) 0.5913(3) 0.0667(10) Uani 1 1 d . U . . .
H9A H 0.1945 0.1942 0.5884 0.100 Uiso 1 1 calc GR . . . .
H9B H 0.1612 0.0746 0.6345 0.100 Uiso 1 1 calc GR . . . .
H9C H 0.1689 0.0560 0.5219 0.100 Uiso 1 1 calc GR . . . .
C10 C 0.4866(4) 0.2246(4) 0.5425(3) 0.0646(9) Uani 1 1 d . U . . .
H10A H 0.5932 0.2587 0.5668 0.097 Uiso 1 1 calc GR . . . .
H10B H 0.4679 0.2926 0.5235 0.097 Uiso 1 1 calc GR . . . .
H10C H 0.4364 0.1438 0.4826 0.097 Uiso 1 1 calc GR . . . .
C11 C 0.4033(3) 0.4958(3) 0.7278(2) 0.0362(6) Uani 1 1 d . U . . .
H11 H 0.3558 0.4456 0.6525 0.043 Uiso 1 1 calc R . . . .
C12 C 0.2599(3) 0.6403(3) 0.6406(2) 0.0503(7) Uani 1 1 d . U . . .
H12A H 0.2982 0.6425 0.5845 0.075 Uiso 1 1 calc GR . . . .
H12B H 0.2474 0.7175 0.6584 0.075 Uiso 1 1 calc GR . . . .
H12C H 0.1643 0.5579 0.6189 0.075 Uiso 1 1 calc GR . . . .
C13 C 0.3225(4) 0.6612(4) 0.8647(3) 0.0627(9) Uani 1 1 d . U . . .
H13A H 0.2228 0.5847 0.8451 0.094 Uiso 1 1 calc GR . . . .
H13B H 0.3195 0.7439 0.8792 0.094 Uiso 1 1 calc GR . . . .
H13C H 0.3885 0.6628 0.9261 0.094 Uiso 1 1 calc GR . . . .
C14 C 0.5703(4) 0.8087(3) 0.7910(3) 0.0646(9) Uani 1 1 d . U . . .
H14A H 0.5986 0.8151 0.7306 0.097 Uiso 1 1 calc GR . . . .
H14B H 0.6487 0.8126 0.8453 0.097 Uiso 1 1 calc GR . . . .
H14C H 0.5558 0.8831 0.8157 0.097 Uiso 1 1 calc GR . . . .
C15 C -0.1284(6) 0.2413(7) 0.6973(4) 0.0779(15) Uani 0.7 1 d D U P A 1
H15A H -0.1618 0.3045 0.7164 0.093 Uiso 0.7 1 calc R . P A 1
H15B H -0.2149 0.1496 0.6719 0.093 Uiso 0.7 1 calc R . P A 1
C16 C -0.068(4) 0.267(3) 0.616(2) 0.087(2) Uani 0.7 1 d D U P A 1
H16A H -0.1399 0.2668 0.5593 0.130 Uiso 0.7 1 calc GR . P A 1
H16B H -0.0470 0.1970 0.5909 0.130 Uiso 0.7 1 calc GR . P A 1
H16C H 0.0237 0.3540 0.6435 0.130 Uiso 0.7 1 calc GR . P A 1
C17 C -0.0789(7) 0.2217(7) 0.8676(5) 0.0883(16) Uani 0.7 1 d D U P A 1
H17A H -0.1768 0.1386 0.8367 0.106 Uiso 0.7 1 calc R . P A 1
H17B H -0.0116 0.2062 0.9170 0.106 Uiso 0.7 1 calc R . P A 1
C18 C -0.0928(9) 0.3294(7) 0.9209(6) 0.095(2) Uani 0.7 1 d D U P A 1
H18A H -0.1744 0.3322 0.8756 0.143 Uiso 0.7 1 calc GR . P A 1
H18B H -0.0007 0.4143 0.9403 0.143 Uiso 0.7 1 calc GR . P A 1
H18C H -0.1129 0.3145 0.9827 0.143 Uiso 0.7 1 calc GR . P A 1
C19 C 0.2214(13) -0.0209(11) 0.8505(12) 0.095(4) Uani 0.4 1 d D U P B 1
H19A H 0.1691 -0.0832 0.8843 0.114 Uiso 0.4 1 calc R . P B 1
H19B H 0.2148 -0.0737 0.7850 0.114 Uiso 0.4 1 calc R . P B 1
C19A C 0.2583(13) 0.0448(11) 0.8987(9) 0.107(3) Uani 0.6 1 d D U P B 2
H19C H 0.3251 0.1259 0.9597 0.128 Uiso 0.6 1 calc R . P B 2
H19D H 0.3179 0.0231 0.8639 0.128 Uiso 0.6 1 calc R . P B 2
C20A C 0.1668(11) -0.0646(9) 0.9263(8) 0.123(3) Uani 0.6 1 d D U P B 2
H20A H 0.2113 -0.0494 1.0001 0.147 Uiso 0.6 1 calc R . P B 2
H20B H 0.1555 -0.1483 0.8860 0.147 Uiso 0.6 1 calc R . P B 2
C20 C 0.3763(12) 0.0700(11) 0.9171(9) 0.092(3) Uani 0.4 1 d D U P B 1
H20C H 0.4321 0.1167 0.8775 0.137 Uiso 0.4 1 calc GR . P B 1
H20D H 0.4179 0.0190 0.9440 0.137 Uiso 0.4 1 calc GR . P B 1
H20E H 0.3827 0.1353 0.9742 0.137 Uiso 0.4 1 calc GR . P B 1
C21A C 0.0018(14) -0.0263(12) 0.8206(12) 0.135(6) Uani 0.6 1 d D U P B 2
H21A H -0.0509 0.0233 0.8260 0.162 Uiso 0.6 1 calc R . P B 2
H21B H -0.0526 -0.1002 0.7543 0.162 Uiso 0.6 1 calc R . P B 2
C22A C 0.0189(12) -0.0740(12) 0.9034(11) 0.188(6) Uani 0.6 1 d D U P B 2
H22A H -0.0611 -0.1676 0.8848 0.225 Uiso 0.6 1 calc R . P B 2
H22B H 0.0169 -0.0187 0.9637 0.225 Uiso 0.6 1 calc R . P B 2
C15A C -0.1036(13) 0.1710(14) 0.6726(9) 0.0779(15) Uani 0.3 1 d D U P A 2
H15C H -0.0787 0.1008 0.6558 0.093 Uiso 0.3 1 calc R . P A 2
H15D H -0.2113 0.1274 0.6578 0.093 Uiso 0.3 1 calc R . P A 2
C17A C -0.0746(17) 0.3139(15) 0.8452(12) 0.0883(16) Uani 0.3 1 d D U P A 2
H17C H -0.1553 0.3183 0.7989 0.106 Uiso 0.3 1 calc R . P A 2
H17D H 0.0048 0.4067 0.8867 0.106 Uiso 0.3 1 calc R . P A 2
C18A C -0.131(2) 0.2450(19) 0.9139(14) 0.095(2) Uani 0.3 1 d D U P A 2
H18D H -0.1781 0.1485 0.8809 0.143 Uiso 0.3 1 calc GR . P A 2
H18E H -0.2035 0.2657 0.9295 0.143 Uiso 0.3 1 calc GR . P A 2
H18F H -0.0490 0.2743 0.9777 0.143 Uiso 0.3 1 calc GR . P A 2
C16A C -0.061(9) 0.259(6) 0.612(5) 0.087(2) Uani 0.3 1 d D U P A 2
H16D H -0.1293 0.2114 0.5401 0.130 Uiso 0.3 1 calc GR . P A 2
H16E H 0.0396 0.2856 0.6149 0.130 Uiso 0.3 1 calc GR . P A 2
H16F H -0.0663 0.3382 0.6388 0.130 Uiso 0.3 1 calc GR . P A 2
C21 C 0.0111(18) -0.0546(18) 0.783(2) 0.162(11) Uani 0.4 1 d D U P B 1
H21C H -0.0325 -0.0759 0.8356 0.195 Uiso 0.4 1 calc R . P B 1
H21D H 0.0220 -0.1301 0.7522 0.195 Uiso 0.4 1 calc R . P B 1
C22 C -0.090(2) -0.0442(17) 0.7041(15) 0.178(8) Uani 0.4 1 d D U P B 1
H22C H -0.0624 0.0495 0.7180 0.266 Uiso 0.4 1 calc GR . P B 1
H22D H -0.1902 -0.0969 0.7032 0.266 Uiso 0.4 1 calc GR . P B 1
H22E H -0.0852 -0.0781 0.6374 0.266 Uiso 0.4 1 calc GR . P B 1
O2A O 0.1538(3) 0.0615(3) 0.8313(2) 0.0880(8) Uani 1 1 d D 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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 '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
B1 Ba1 H1A 67.3(6) 2_667 .
B1 Ba1 P1 112.28(6) 2_667 .
P1 Ba1 H1A 46.5(6) . .
O1 Ba1 B1 96.92(8) . 2_667
O1 Ba1 H1A 136.4(6) . .
O1 Ba1 P1 138.34(6) . .
O1 Ba1 C7 144.81(8) . .
O1 Ba1 C11 106.11(7) . .
C7 Ba1 B1 117.93(8) . 2_667
C7 Ba1 H1A 68.2(6) . .
C7 Ba1 P1 32.47(6) . .
C11 Ba1 B1 125.58(9) . 2_667
C11 Ba1 H1A 62.0(6) . .
C11 Ba1 P1 32.50(5) . .
C11 Ba1 C7 58.46(7) . .
O2A Ba1 B1 91.58(9) . 2_667
O2A Ba1 H1A 135.8(6) . .
O2A Ba1 P1 124.14(7) . .
O2A Ba1 O1 82.05(9) . .
O2A Ba1 C7 91.67(9) . .
O2A Ba1 C11 139.34(8) . .
Ba1 B1 H1A 62.4(14) 2_667 .
Ba1 B1 H1B 67.6(16) 2_667 .
Ba1 B1 H1C 81.9(18) 2_667 .
H1A B1 H1B 110(2) . .
H1A B1 H1C 108(2) . .
H1B B1 H1C 110(2) . .
P1 B1 Ba1 162.62(16) . 2_667
P1 B1 H1A 104.0(15) . .
P1 B1 H1B 110.9(17) . .
P1 B1 H1C 113.9(18) . .
B1 P1 Ba1 84.29(10) . .
C1 P1 Ba1 168.33(9) . .
C1 P1 B1 107.36(13) . .
C7 P1 Ba1 63.74(9) . .
C7 P1 B1 107.59(14) . .
C7 P1 C1 110.74(13) . .
C7 P1 C11 109.15(13) . .
C11 P1 Ba1 63.61(9) . .
C11 P1 B1 110.60(14) . .
C11 P1 C1 111.32(12) . .
C15 O1 Ba1 137.2(3) . .
C15 O1 C17 112.0(4) . .
C17 O1 Ba1 110.7(3) . .
C15A O1 Ba1 111.4(5) . .
C17A O1 Ba1 123.9(7) . .
C17A O1 C15A 123.7(9) . .
C7 Si1 C8 109.62(16) . .
C7 Si1 C9 111.55(14) . .
C7 Si1 C10 116.92(15) . .
C8 Si1 C9 106.67(18) . .
C8 Si1 C10 106.22(18) . .
C10 Si1 C9 105.25(17) . .
C11 Si2 C12 109.95(14) . .
C11 Si2 C13 110.75(14) . .
C11 Si2 C14 116.80(15) . .
C12 Si2 C13 106.86(15) . .
C12 Si2 C14 105.59(16) . .
C14 Si2 C13 106.33(18) . .
C2 C1 P1 121.9(2) . .
C2 C1 C6 118.3(2) . .
C6 C1 P1 119.7(2) . .
C1 C2 H2 119.7 . .
C1 C2 C3 120.6(3) . .
C3 C2 H2 119.7 . .
C2 C3 H3 119.6 . .
C4 C3 C2 120.7(3) . .
C4 C3 H3 119.6 . .
C3 C4 H4 120.7 . .
C5 C4 C3 118.7(3) . .
C5 C4 H4 120.7 . .
C4 C5 H5 119.6 . .
C4 C5 C6 120.8(3) . .
C6 C5 H5 119.6 . .
C1 C6 H6 119.6 . .
C5 C6 C1 120.8(3) . .
C5 C6 H6 119.6 . .
Ba1 C7 H7 112.1 . .
P1 C7 Ba1 83.79(10) . .
P1 C7 Si1 123.92(16) . .
P1 C7 H7 112.1 . .
Si1 C7 Ba1 109.15(11) . .
Si1 C7 H7 112.1 . .
Si1 C8 H8A 109.5 . .
Si1 C8 H8B 109.5 . .
Si1 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
Si1 C9 H9A 109.5 . .
Si1 C9 H9B 109.5 . .
Si1 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
Si1 C10 H10A 109.5 . .
Si1 C10 H10B 109.5 . .
Si1 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
Ba1 C11 H11 110.6 . .
P1 C11 Ba1 83.90(10) . .
P1 C11 Si2 125.32(16) . .
P1 C11 H11 110.6 . .
Si2 C11 Ba1 112.65(11) . .
Si2 C11 H11 110.6 . .
Si2 C12 H12A 109.5 . .
Si2 C12 H12B 109.5 . .
Si2 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si2 C13 H13A 109.5 . .
Si2 C13 H13B 109.5 . .
Si2 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si2 C14 H14A 109.5 . .
Si2 C14 H14B 109.5 . .
Si2 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
O1 C15 H15A 109.6 . .
O1 C15 H15B 109.6 . .
O1 C15 C16 110.1(14) . .
H15A C15 H15B 108.2 . .
C16 C15 H15A 109.6 . .
C16 C15 H15B 109.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O1 C17 H17A 109.7 . .
O1 C17 H17B 109.7 . .
H17A C17 H17B 108.2 . .
C18 C17 O1 110.0(5) . .
C18 C17 H17A 109.7 . .
C18 C17 H17B 109.7 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
H19A C19 H19B 108.5 . .
C20 C19 H19A 110.2 . .
C20 C19 H19B 110.2 . .
C20 C19 O2A 107.6(9) . .
O2A C19 H19A 110.2 . .
O2A C19 H19B 110.2 . .
H19C C19A H19D 109.2 . .
C20A C19A H19C 111.3 . .
C20A C19A H19D 111.3 . .
O2A C19A H19C 111.3 . .
O2A C19A H19D 111.3 . .
O2A C19A C20A 102.5(8) . .
C19A C20A H20A 110.3 . .
C19A C20A H20B 110.3 . .
C19A C20A C22A 107.1(8) . .
H20A C20A H20B 108.5 . .
C22A C20A H20A 110.3 . .
C22A C20A H20B 110.3 . .
C19 C20 H20C 109.5 . .
C19 C20 H20D 109.5 . .
C19 C20 H20E 109.5 . .
H20C C20 H20D 109.5 . .
H20C C20 H20E 109.5 . .
H20D C20 H20E 109.5 . .
H21A C21A H21B 109.2 . .
C22A C21A H21A 111.2 . .
C22A C21A H21B 111.2 . .
C22A C21A O2A 102.6(9) . .
O2A C21A H21A 111.2 . .
O2A C21A H21B 111.2 . .
C20A C22A H22A 110.7 . .
C20A C22A H22B 110.7 . .
C21A C22A C20A 105.4(10) . .
C21A C22A H22A 110.7 . .
C21A C22A H22B 110.7 . .
H22A C22A H22B 108.8 . .
O1 C15A H15C 110.2 . .
O1 C15A H15D 110.2 . .
H15C C15A H15D 108.5 . .
C16A C15A O1 108(3) . .
C16A C15A H15C 110.2 . .
C16A C15A H15D 110.2 . .
O1 C17A H17C 108.4 . .
O1 C17A H17D 108.4 . .
O1 C17A C18A 115.5(13) . .
H17C C17A H17D 107.5 . .
C18A C17A H17C 108.4 . .
C18A C17A H17D 108.4 . .
C17A C18A H18D 109.5 . .
C17A C18A H18E 109.5 . .
C17A C18A H18F 109.5 . .
H18D C18A H18E 109.5 . .
H18D C18A H18F 109.5 . .
H18E C18A H18F 109.5 . .
C15A C16A H16D 109.5 . .
C15A C16A H16E 109.5 . .
C15A C16A H16F 109.5 . .
H16D C16A H16E 109.5 . .
H16D C16A H16F 109.5 . .
H16E C16A H16F 109.5 . .
H21C C21 H21D 107.5 . .
C22 C21 H21C 108.5 . .
C22 C21 H21D 108.5 . .
O2A C21 H21C 108.5 . .
O2A C21 H21D 108.5 . .
O2A C21 C22 115.0(16) . .
C21 C22 H22C 109.5 . .
C21 C22 H22D 109.5 . .
C21 C22 H22E 109.5 . .
H22C C22 H22D 109.5 . .
H22C C22 H22E 109.5 . .
H22D C22 H22E 109.5 . .
C19 O2A Ba1 132.1(5) . .
C19A O2A Ba1 109.8(5) . .
C19A O2A C21A 114.0(7) . .
C21A O2A Ba1 125.2(6) . .
C21 O2A Ba1 135.3(9) . .
C21 O2A C19 91.0(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 B1 3.040(3) 2_667
Ba1 H1A 2.93(3) .
Ba1 P1 3.2381(7) .
Ba1 O1 2.764(2) .
Ba1 C7 2.921(3) .
Ba1 C11 2.917(3) .
Ba1 O2A 2.743(3) .
B1 Ba1 3.040(3) 2_667
B1 H1A 1.10(3) .
B1 H1B 1.06(3) .
B1 H1C 1.12(4) .
B1 P1 1.935(3) .
P1 C1 1.846(3) .
P1 C7 1.749(3) .
P1 C11 1.750(3) .
O1 C15 1.423(5) .
O1 C17 1.504(6) .
O1 C15A 1.520(11) .
O1 C17A 1.400(12) .
Si1 C7 1.822(3) .
Si1 C8 1.877(4) .
Si1 C9 1.886(3) .
Si1 C10 1.878(4) .
Si2 C11 1.811(3) .
Si2 C12 1.875(3) .
Si2 C13 1.900(3) .
Si2 C14 1.880(4) .
C1 C2 1.379(4) .
C1 C6 1.388(4) .
C2 H2 0.9500 .
C2 C3 1.388(4) .
C3 H3 0.9500 .
C3 C4 1.380(5) .
C4 H4 0.9500 .
C4 C5 1.375(5) .
C5 H5 0.9500 .
C5 C6 1.381(4) .
C6 H6 0.9500 .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11 1.0000 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.470(13) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.449(8) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C19 C20 1.463(12) .
C19 O2A 1.485(11) .
C19A H19C 0.9900 .
C19A H19D 0.9900 .
C19A C20A 1.427(11) .
C19A O2A 1.412(11) .
C20A H20A 0.9900 .
C20A H20B 0.9900 .
C20A C22A 1.505(11) .
C20 H20C 0.9800 .
C20 H20D 0.9800 .
C20 H20E 0.9800 .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C21A C22A 1.402(13) .
C21A O2A 1.454(13) .
C22A H22A 0.9900 .
C22A H22B 0.9900 .
C15A H15C 0.9900 .
C15A H15D 0.9900 .
C15A C16A 1.459(16) .
C17A H17C 0.9900 .
C17A H17D 0.9900 .
C17A C18A 1.455(13) .
C18A H18D 0.9800 .
C18A H18E 0.9800 .
C18A H18F 0.9800 .
C16A H16D 0.9800 .
C16A H16E 0.9800 .
C16A H16F 0.9800 .
C21 H21C 0.9900 .
C21 H21D 0.9900 .
C21 C22 1.430(15) .
C21 O2A 1.420(14) .
C22 H22C 0.9800 .
C22 H22D 0.9800 .
C22 H22E 0.9800 .
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
Ba1 P1 C1 C2 54.6(6)
Ba1 P1 C1 C6 -122.5(4)
Ba1 P1 C7 Si1 108.94(18)
Ba1 P1 C11 Si2 113.51(18)
Ba1 O1 C15 C16 1.4(13)
Ba1 O1 C17 C18 105.3(5)
Ba1 O1 C15A C16A -75(3)
Ba1 O1 C17A C18A -91.6(15)
B1 P1 C1 C2 -128.6(3)
B1 P1 C1 C6 54.3(3)
B1 P1 C7 Ba1 74.16(12)
B1 P1 C7 Si1 -176.90(17)
B1 P1 C11 Ba1 -72.23(13)
B1 P1 C11 Si2 41.3(2)
P1 C1 C2 C3 -175.1(3)
P1 C1 C6 C5 175.5(3)
C1 P1 C7 Ba1 -168.78(9)
C1 P1 C7 Si1 -59.8(2)
C1 P1 C11 Ba1 168.51(10)
C1 P1 C11 Si2 -78.0(2)
C1 C2 C3 C4 -0.9(6)
C2 C1 C6 C5 -1.7(5)
C2 C3 C4 C5 -0.6(6)
C3 C4 C5 C6 0.9(6)
C4 C5 C6 C1 0.2(5)
C6 C1 C2 C3 2.0(5)
C7 P1 C1 C2 114.2(3)
C7 P1 C1 C6 -62.9(3)
C7 P1 C11 Ba1 45.96(12)
C7 P1 C11 Si2 159.47(17)
C8 Si1 C7 Ba1 -104.56(16)
C8 Si1 C7 P1 159.96(19)
C9 Si1 C7 Ba1 13.36(19)
C9 Si1 C7 P1 -82.1(2)
C10 Si1 C7 Ba1 134.54(15)
C10 Si1 C7 P1 39.1(2)
C11 P1 C1 C2 -7.4(3)
C11 P1 C1 C6 175.5(2)
C11 P1 C7 Ba1 -45.89(12)
C11 P1 C7 Si1 63.0(2)
C12 Si2 C11 Ba1 -110.94(13)
C12 Si2 C11 P1 150.18(17)
C13 Si2 C11 Ba1 6.94(18)
C13 Si2 C11 P1 -91.9(2)
C14 Si2 C11 Ba1 128.83(16)
C14 Si2 C11 P1 29.9(2)
C15 O1 C17 C18 -76.6(6)
C15 O1 C15A C16A 64(3)
C15 O1 C17A C18A 119.7(15)
C17 O1 C15 C16 -176.1(12)
C17 O1 C15A C16A 151(3)
C17 O1 C17A C18A -3.5(11)
C19A C20A C22A C21A 30.0(15)
C20A C19A O2A Ba1 150.0(7)
C20A C19A O2A C19 -69.5(16)
C20A C19A O2A C21A 3.9(13)
C20A C19A O2A C21 -24.1(17)
C20 C19 O2A Ba1 21.8(17)
C20 C19 O2A C19A -32.0(11)
C20 C19 O2A C21A -148.4(12)
C20 C19 O2A C21 -171.6(17)
C22A C21A O2A Ba1 -125.5(9)
C22A C21A O2A C19 45.6(13)
C22A C21A O2A C19A 14.5(15)
C22A C21A O2A C21 112(3)
C15A O1 C15 C16 -61.8(15)
C15A O1 C17 C18 -120.5(8)
C15A O1 C17A C18A 101.4(16)
C17A O1 C15 C16 142.1(12)
C17A O1 C17 C18 -12.2(10)
C17A O1 C15A C16A 93(3)
C22 C21 O2A Ba1 16(3)
C22 C21 O2A C19 -150(2)
C22 C21 O2A C19A -171.9(18)
C22 C21 O2A C21A 93(3)
O2A C19A C20A C22A -19.8(13)
O2A C21A C22A C20A -25.6(14)
