#------------------------------------------------------------------------------
#$Date: 2016-03-25 21:21:48 +0100 (vie 25 de mar de 2016) $
#$Revision: 180009 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/03/7030390.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_7030390
loop_
_publ_author_name
'Kottalanka, Ravi K.'
'Adimulam, Harinath'
'Bhattacharjee, Jayeeta'
'Vignesh Babu, H.'
'Panda, Tarun K.'
_publ_section_title
;
 Bis(phosphinoselenoic amides) as versatile chelating ligands for alkaline
 earth metal (Mg, Ca, Sr and Ba) complexes: syntheses, structure and
 ε-caprolactone polymerisation.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8757
_journal_page_last               8766
_journal_paper_doi               10.1039/c4dt00669k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C26 H30 B2 N2 P2, 2(C4 H8 O), Ba'
_chemical_formula_sum            'C34 H46 B2 Ba N2 O2 P2'
_chemical_formula_weight         735.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.894(9)
_cell_angle_beta                 91.583(8)
_cell_angle_gamma                101.013(8)
_cell_formula_units_Z            2
_cell_length_a                   9.2659(9)
_cell_length_b                   14.0750(13)
_cell_length_c                   14.9320(15)
_cell_measurement_reflns_used    3425
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.6385
_cell_measurement_theta_min      3.7042
_cell_volume                     1763.2(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13627
_diffrn_reflns_theta_full        70.77
_diffrn_reflns_theta_max         70.77
_diffrn_reflns_theta_min         3.71
_exptl_absorpt_coefficient_mu    9.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                5064
_reflns_number_total             6641
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c4dt00669k2.cif
_cod_data_source_block           compound_7
_cod_depositor_comments
'Adding full bibliography for 7030386--7030393.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               7030390
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ba1 Ba 0.60539(4) 0.41368(3) 0.09508(3) 0.03548(12) Uani 1 1 d .
P1 P 0.52801(17) 0.65478(11) 0.26516(11) 0.0307(3) Uani 1 1 d .
P2 P 0.71452(19) 0.26206(12) 0.21855(12) 0.0372(4) Uani 1 1 d .
O1 O 0.8664(5) 0.5441(4) 0.0984(3) 0.0473(11) Uani 1 1 d .
O2 O 0.3393(5) 0.2732(4) 0.0567(3) 0.0502(12) Uani 1 1 d .
N1 N 0.5772(5) 0.5538(4) 0.2693(3) 0.0326(11) Uani 1 1 d .
N2 N 0.6631(6) 0.3707(4) 0.2487(4) 0.0378(12) Uani 1 1 d .
B1 B 0.4583(8) 0.6216(6) 0.1312(5) 0.0332(16) Uani 1 1 d .
B2 B 0.7532(10) 0.2182(6) 0.0834(6) 0.0422(18) Uani 1 1 d .
C1 C 0.6282(7) 0.5426(5) 0.3580(4) 0.0367(14) Uani 1 1 d .
H1A H 0.5739 0.5773 0.4108 0.044 Uiso 1 1 calc R
H1B H 0.7325 0.5751 0.3763 0.044 Uiso 1 1 calc R
C2 C 0.6031(7) 0.4258(5) 0.3397(4) 0.0371(14) Uani 1 1 d .
H2A H 0.6521 0.4169 0.3934 0.044 Uiso 1 1 calc R
H2B H 0.4982 0.3966 0.3347 0.044 Uiso 1 1 calc R
C3 C 0.3885(7) 0.6954(5) 0.3480(4) 0.0346(14) Uani 1 1 d .
C4 C 0.3822(7) 0.8008(5) 0.3987(4) 0.0364(14) Uani 1 1 d .
H4 H 0.4532 0.8536 0.3923 0.044 Uiso 1 1 calc R
C5 C 0.2724(8) 0.8270(5) 0.4576(5) 0.0451(16) Uani 1 1 d .
H5 H 0.2698 0.8971 0.4909 0.054 Uiso 1 1 calc R
C6 C 0.1655(7) 0.7486(6) 0.4672(5) 0.0436(16) Uani 1 1 d .
H6 H 0.0917 0.7658 0.5074 0.052 Uiso 1 1 calc R
C7 C 0.1699(7) 0.6454(5) 0.4167(5) 0.0423(15) Uani 1 1 d .
H7 H 0.0972 0.5929 0.4222 0.051 Uiso 1 1 calc R
C8 C 0.2798(7) 0.6180(5) 0.3579(5) 0.0394(15) Uani 1 1 d .
H8 H 0.2812 0.5476 0.3250 0.047 Uiso 1 1 calc R
C9 C 0.6715(7) 0.7758(5) 0.3052(4) 0.0356(14) Uani 1 1 d .
C10 C 0.7970(8) 0.7907(5) 0.3641(5) 0.0475(17) Uani 1 1 d .
H10 H 0.8096 0.7389 0.3863 0.057 Uiso 1 1 calc R
C11 C 0.9051(8) 0.8819(5) 0.3909(5) 0.0515(19) Uani 1 1 d .
H11 H 0.9906 0.8896 0.4294 0.062 Uiso 1 1 calc R
C12 C 0.8882(8) 0.9614(5) 0.3617(5) 0.0502(18) Uani 1 1 d .
H12 H 0.9618 1.0222 0.3798 0.060 Uiso 1 1 calc R
C13 C 0.7594(8) 0.9496(5) 0.3047(5) 0.0480(17) Uani 1 1 d .
H13 H 0.7450 1.0032 0.2857 0.058 Uiso 1 1 calc R
C14 C 0.6531(7) 0.8574(5) 0.2767(5) 0.0405(15) Uani 1 1 d .
H14 H 0.5675 0.8493 0.2381 0.049 Uiso 1 1 calc R
C15 C 0.5830(7) 0.1605(5) 0.2403(5) 0.0368(14) Uani 1 1 d .
C16 C 0.5429(7) 0.1754(5) 0.3336(5) 0.0429(16) Uani 1 1 d .
H16 H 0.5887 0.2358 0.3861 0.052 Uiso 1 1 calc R
C17 C 0.4346(7) 0.1001(5) 0.3486(5) 0.0465(17) Uani 1 1 d .
H17 H 0.4087 0.1109 0.4108 0.056 Uiso 1 1 calc R
C18 C 0.3664(8) 0.0101(5) 0.2713(6) 0.054(2) Uani 1 1 d .
H18 H 0.2940 -0.0395 0.2814 0.065 Uiso 1 1 calc R
C19 C 0.4056(8) -0.0064(6) 0.1789(6) 0.055(2) Uani 1 1 d .
H19 H 0.3602 -0.0674 0.1268 0.066 Uiso 1 1 calc R
C20 C 0.5128(8) 0.0680(5) 0.1638(5) 0.0464(17) Uani 1 1 d .
H20 H 0.5384 0.0560 0.1013 0.056 Uiso 1 1 calc R
C21 C 0.8830(7) 0.2709(5) 0.2900(4) 0.0374(15) Uani 1 1 d .
C22 C 0.9450(7) 0.1842(5) 0.2741(5) 0.0410(15) Uani 1 1 d .
H22 H 0.8936 0.1185 0.2312 0.049 Uiso 1 1 calc R
C23 C 1.0814(7) 0.1932(5) 0.3206(5) 0.0450(16) Uani 1 1 d .
H23 H 1.1213 0.1343 0.3080 0.054 Uiso 1 1 calc R
C24 C 1.1582(7) 0.2901(6) 0.3859(5) 0.0468(17) Uani 1 1 d .
H24 H 1.2497 0.2963 0.4173 0.056 Uiso 1 1 calc R
C25 C 1.0990(7) 0.3772(5) 0.4043(5) 0.0449(16) Uani 1 1 d .
H25 H 1.1499 0.4421 0.4488 0.054 Uiso 1 1 calc R
C26 C 0.9620(7) 0.3683(5) 0.3560(5) 0.0409(15) Uani 1 1 d .
H26 H 0.9234 0.4277 0.3680 0.049 Uiso 1 1 calc R
C27 C 0.9660(8) 0.5776(6) 0.1866(5) 0.0495(18) Uani 1 1 d .
H27A H 1.0205 0.5242 0.1832 0.059 Uiso 1 1 calc R
H27B H 0.9110 0.5905 0.2427 0.059 Uiso 1 1 calc R
C28 C 1.0711(8) 0.6781(6) 0.1936(6) 0.058(2) Uani 1 1 d .
H28A H 1.0898 0.7289 0.2601 0.070 Uiso 1 1 calc R
H28B H 1.1645 0.6639 0.1703 0.070 Uiso 1 1 calc R
C29 C 0.9928(8) 0.7175(6) 0.1305(5) 0.0557(19) Uani 1 1 d .
H29A H 1.0624 0.7580 0.1039 0.067 Uiso 1 1 calc R
H29B H 0.9265 0.7602 0.1659 0.067 Uiso 1 1 calc R
C30 C 0.9078(8) 0.6168(6) 0.0514(5) 0.0479(17) Uani 1 1 d .
H30A H 0.8207 0.6286 0.0232 0.058 Uiso 1 1 calc R
H30B H 0.9693 0.5898 0.0003 0.058 Uiso 1 1 calc R
C31 C 0.2451(10) 0.2524(7) 0.1255(6) 0.075(3) Uani 1 1 d .
H31A H 0.1754 0.2981 0.1409 0.090 Uiso 1 1 calc R
H31B H 0.3037 0.2642 0.1850 0.090 Uiso 1 1 calc R
C32 C 0.1648(10) 0.1403(8) 0.0787(7) 0.084(3) Uani 1 1 d .
H32A H 0.2118 0.0966 0.1020 0.101 Uiso 1 1 calc R
H32B H 0.0628 0.1326 0.0933 0.101 Uiso 1 1 calc R
C33 C 0.1714(10) 0.1107(7) -0.0245(7) 0.074(3) Uani 1 1 d .
H33A H 0.0845 0.1204 -0.0547 0.088 Uiso 1 1 calc R
H33B H 0.1786 0.0379 -0.0552 0.088 Uiso 1 1 calc R
C34 C 0.3085(9) 0.1827(6) -0.0324(5) 0.061(2) Uani 1 1 d .
H34A H 0.3909 0.1478 -0.0426 0.073 Uiso 1 1 calc R
H34B H 0.2928 0.2030 -0.0866 0.073 Uiso 1 1 calc R
H1AA H 0.834(6) 0.286(4) 0.083(4) 0.026(15) Uiso 1 1 d .
H1BB H 0.646(7) 0.201(5) 0.039(4) 0.042(18) Uiso 1 1 d .
H1CC H 0.792(6) 0.144(5) 0.066(4) 0.040(17) Uiso 1 1 d .
H2AA H 0.418(6) 0.695(4) 0.134(4) 0.033(16) Uiso 1 1 d .
H2CC H 0.372(6) 0.550(4) 0.109(4) 0.023(14) Uiso 1 1 d .
H2BB H 0.551(8) 0.611(5) 0.090(5) 0.06(2) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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
N2 Ba1 N1 62.32(15) . .
N2 Ba1 O1 100.59(15) . .
N1 Ba1 O1 87.59(15) . .
N2 Ba1 O2 88.35(15) . .
N1 Ba1 O2 101.03(15) . .
O1 Ba1 O2 169.80(14) . .
N2 Ba1 B1 159.24(16) . 2_665
N1 Ba1 B1 137.92(15) . 2_665
O1 Ba1 B1 86.89(17) . 2_665
O2 Ba1 B1 83.05(17) . 2_665
N2 Ba1 B2 57.17(18) . .
N1 Ba1 B2 118.86(17) . .
O1 Ba1 B2 95.03(19) . .
O2 Ba1 B2 85.63(19) . .
B1 Ba1 B2 103.17(18) 2_665 .
N2 Ba1 B1 117.13(16) . .
N1 Ba1 B1 55.39(15) . .
O1 Ba1 B1 85.12(17) . .
O2 Ba1 B1 95.24(17) . .
B1 Ba1 B1 82.57(18) 2_665 .
B2 Ba1 B1 174.25(18) . .
N2 Ba1 P2 24.71(11) . .
N1 Ba1 P2 87.03(10) . .
O1 Ba1 P2 102.50(10) . .
O2 Ba1 P2 83.56(10) . .
B1 Ba1 P2 134.82(12) 2_665 .
B2 Ba1 P2 32.80(14) . .
B1 Ba1 P2 141.60(13) . .
N2 Ba1 P1 86.17(11) . .
N1 Ba1 P1 23.84(10) . .
O1 Ba1 P1 82.23(11) . .
O2 Ba1 P1 103.46(11) . .
B1 Ba1 P1 114.18(12) 2_665 .
B2 Ba1 P1 142.26(14) . .
B1 Ba1 P1 32.05(12) . .
P2 Ba1 P1 110.87(4) . .
N2 Ba1 H1BB 68.7(12) . .
N1 Ba1 H1BB 130.2(12) . .
O1 Ba1 H1BB 110.0(12) . .
O2 Ba1 H1BB 68.5(12) . .
B1 Ba1 H1BB 90.6(12) 2_665 .
B2 Ba1 H1BB 19.9(12) . .
B1 Ba1 H1BB 163.1(12) . .
P2 Ba1 H1BB 44.5(12) . .
P1 Ba1 H1BB 153.4(12) . .
N2 Ba1 H2BB 128.4(13) . .
N1 Ba1 H2BB 66.6(13) . .
O1 Ba1 H2BB 69.8(14) . .
O2 Ba1 H2BB 108.5(13) . .
B1 Ba1 H2BB 72.4(13) 2_665 .
B2 Ba1 H2BB 164.2(14) . .
B1 Ba1 H2BB 18.4(14) . .
P2 Ba1 H2BB 152.4(13) . .
P1 Ba1 H2BB 43.0(14) . .
H1BB Ba1 H2BB 163.0(18) . .
N1 P1 C9 116.4(3) . .
N1 P1 C3 112.0(3) . .
C9 P1 C3 101.4(3) . .
N1 P1 B1 107.2(3) . .
C9 P1 B1 107.4(3) . .
C3 P1 B1 112.4(3) . .
N1 P1 Ba1 42.60(18) . .
C9 P1 Ba1 119.5(2) . .
C3 P1 Ba1 138.0(2) . .
B1 P1 Ba1 65.9(2) . .
N2 P2 C21 113.4(3) . .
N2 P2 C15 113.4(3) . .
C21 P2 C15 102.2(3) . .
N2 P2 B2 108.1(3) . .
C21 P2 B2 107.7(3) . .
C15 P2 B2 112.0(3) . .
N2 P2 Ba1 43.90(19) . .
C21 P2 Ba1 134.6(2) . .
C15 P2 Ba1 122.52(19) . .
B2 P2 Ba1 65.0(2) . .
C30 O1 C27 108.9(5) . .
C30 O1 Ba1 132.7(4) . .
C27 O1 Ba1 114.1(4) . .
C34 O2 C31 108.5(6) . .
C34 O2 Ba1 119.4(4) . .
C31 O2 Ba1 127.9(4) . .
C1 N1 P1 125.3(4) . .
C1 N1 Ba1 120.4(3) . .
P1 N1 Ba1 113.6(2) . .
C2 N2 P2 127.0(4) . .
C2 N2 Ba1 118.5(3) . .
P2 N2 Ba1 111.4(3) . .
P1 B1 Ba1 170.7(4) . 2_665
P1 B1 Ba1 82.1(2) . .
Ba1 B1 Ba1 97.43(18) 2_665 .
P1 B1 H2AA 103(3) . .
Ba1 B1 H2AA 76(3) 2_665 .
Ba1 B1 H2AA 171(3) . .
P1 B1 H2CC 106(3) . .
Ba1 B1 H2CC 82(3) 2_665 .
Ba1 B1 H2CC 69(3) . .
H2AA B1 H2CC 115(4) . .
P1 B1 H2BB 108(4) . .
Ba1 B1 H2BB 64(4) 2_665 .
Ba1 B1 H2BB 60(4) . .
H2AA B1 H2BB 111(5) . .
H2CC B1 H2BB 112(5) . .
P2 B2 Ba1 82.2(2) . .
P2 B2 H1AA 103(3) . .
Ba1 B2 H1AA 67(3) . .
P2 B2 H1BB 108(3) . .
Ba1 B2 H1BB 62(3) . .
H1AA B2 H1BB 115(4) . .
P2 B2 H1CC 106(3) . .
Ba1 B2 H1CC 170(3) . .
H1AA B2 H1CC 116(4) . .
H1BB B2 H1CC 109(4) . .
N1 C1 C2 109.1(5) . .
N1 C1 H1A 109.9 . .
C2 C1 H1A 109.9 . .
N1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
N2 C2 C1 109.2(5) . .
N2 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
N2 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.3 . .
C8 C3 C4 118.3(6) . .
C8 C3 P1 118.4(5) . .
C4 C3 P1 123.3(5) . .
C5 C4 C3 121.0(6) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 119.9(6) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C7 C6 C5 119.4(6) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 121.4(6) . .
C6 C7 H7 119.3 . .
C8 C7 H7 119.3 . .
C7 C8 C3 120.1(6) . .
C7 C8 H8 120.0 . .
C3 C8 H8 120.0 . .
C10 C9 C14 118.1(6) . .
C10 C9 P1 122.2(5) . .
C14 C9 P1 119.7(5) . .
C9 C10 C11 120.8(6) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C12 C11 C10 121.1(6) . .
C12 C11 H11 119.4 . .
C10 C11 H11 119.4 . .
C11 C12 C13 119.1(7) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 119.4(7) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C9 121.4(6) . .
C13 C14 H14 119.3 . .
C9 C14 H14 119.3 . .
C20 C15 C16 117.7(6) . .
C20 C15 P2 121.1(5) . .
C16 C15 P2 121.0(5) . .
C17 C16 C15 120.7(6) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C18 C17 C16 120.1(7) . .
C18 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
C17 C18 C19 120.0(7) . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 120.0(7) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C15 121.5(7) . .
C19 C20 H20 119.3 . .
C15 C20 H20 119.3 . .
C22 C21 C26 117.8(6) . .
C22 C21 P2 121.7(5) . .
C26 C21 P2 120.2(5) . .
C23 C22 C21 121.7(6) . .
C23 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C24 C23 C22 119.9(6) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 C23 119.9(6) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C26 120.2(6) . .
C24 C25 H25 119.9 . .
C26 C25 H25 119.9 . .
C21 C26 C25 120.6(6) . .
C21 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
O1 C27 C28 106.1(5) . .
O1 C27 H27A 110.5 . .
C28 C27 H27A 110.5 . .
O1 C27 H27B 110.5 . .
C28 C27 H27B 110.5 . .
H27A C27 H27B 108.7 . .
C29 C28 C27 104.6(6) . .
C29 C28 H28A 110.8 . .
C27 C28 H28A 110.8 . .
C29 C28 H28B 110.8 . .
C27 C28 H28B 110.8 . .
H28A C28 H28B 108.9 . .
C28 C29 C30 102.5(6) . .
C28 C29 H29A 111.3 . .
C30 C29 H29A 111.3 . .
C28 C29 H29B 111.3 . .
C30 C29 H29B 111.3 . .
H29A C29 H29B 109.2 . .
O1 C30 C29 105.6(5) . .
O1 C30 H30A 110.6 . .
C29 C30 H30A 110.6 . .
O1 C30 H30B 110.6 . .
C29 C30 H30B 110.6 . .
H30A C30 H30B 108.8 . .
O2 C31 C32 106.8(7) . .
O2 C31 H31A 110.4 . .
C32 C31 H31A 110.4 . .
O2 C31 H31B 110.4 . .
C32 C31 H31B 110.4 . .
H31A C31 H31B 108.6 . .
C33 C32 C31 106.1(7) . .
C33 C32 H32A 110.5 . .
C31 C32 H32A 110.5 . .
C33 C32 H32B 110.5 . .
C31 C32 H32B 110.5 . .
H32A C32 H32B 108.7 . .
C32 C33 C34 104.5(7) . .
C32 C33 H33A 110.8 . .
C34 C33 H33A 110.8 . .
C32 C33 H33B 110.8 . .
C34 C33 H33B 110.8 . .
H33A C33 H33B 108.9 . .
O2 C34 C33 107.3(6) . .
O2 C34 H34A 110.3 . .
C33 C34 H34A 110.3 . .
O2 C34 H34B 110.3 . .
C33 C34 H34B 110.3 . .
H34A C34 H34B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ba1 N2 2.647(5) .
Ba1 N1 2.671(5) .
Ba1 O1 2.730(5) .
Ba1 O2 2.744(5) .
Ba1 B1 3.245(7) 2_665
Ba1 B2 3.251(7) .
Ba1 B1 3.332(6) .
Ba1 P2 3.5540(16) .
Ba1 P1 3.6169(16) .
Ba1 H1BB 2.90(6) .
Ba1 H2BB 2.95(7) .
P1 N1 1.595(5) .
P1 C9 1.833(6) .
P1 C3 1.836(7) .
P1 B1 1.938(7) .
P2 N2 1.596(5) .
P2 C21 1.824(6) .
P2 C15 1.827(7) .
P2 B2 1.943(8) .
O1 C30 1.444(7) .
O1 C27 1.453(7) .
O2 C34 1.432(8) .
O2 C31 1.441(9) .
N1 C1 1.468(7) .
N2 C2 1.475(7) .
B1 Ba1 3.245(7) 2_665
B1 H2AA 1.16(6) .
B1 H2CC 1.10(5) .
B1 H2BB 1.07(7) .
B2 H1AA 1.10(5) .
B2 H1BB 1.12(6) .
B2 H1CC 1.11(6) .
C1 C2 1.531(8) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C8 1.390(8) .
C3 C4 1.405(8) .
C4 C5 1.377(9) .
C4 H4 0.9300 .
C5 C6 1.387(9) .
C5 H5 0.9300 .
C6 C7 1.374(9) .
C6 H6 0.9300 .
C7 C8 1.380(9) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.373(8) .
C9 C14 1.401(8) .
C10 C11 1.383(9) .
C10 H10 0.9300 .
C11 C12 1.377(9) .
C11 H11 0.9300 .
C12 C13 1.392(9) .
C12 H12 0.9300 .
C13 C14 1.384(9) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.396(9) .
C15 C16 1.401(9) .
C16 C17 1.401(9) .
C16 H16 0.9300 .
C17 C18 1.378(9) .
C17 H17 0.9300 .
C18 C19 1.383(11) .
C18 H18 0.9300 .
C19 C20 1.387(10) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C22 1.391(8) .
C21 C26 1.399(9) .
C22 C23 1.386(8) .
C22 H22 0.9300 .
C23 C24 1.384(10) .
C23 H23 0.9300 .
C24 C25 1.376(9) .
C24 H24 0.9300 .
C25 C26 1.402(8) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.523(10) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 C29 1.492(9) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.516(10) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.494(12) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.446(12) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.504(10) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N2 Ba1 P1 N1 -0.5(3) . .
O1 Ba1 P1 N1 -101.8(3) . .
O2 Ba1 P1 N1 86.8(3) . .
B1 Ba1 P1 N1 175.2(3) 2_665 .
B2 Ba1 P1 N1 -13.6(4) . .
B1 Ba1 P1 N1 165.0(4) . .
P2 Ba1 P1 N1 -1.3(3) . .
N2 Ba1 P1 C9 97.4(2) . .
N1 Ba1 P1 C9 97.9(4) . .
O1 Ba1 P1 C9 -3.8(2) . .
O2 Ba1 P1 C9 -175.2(2) . .
B1 Ba1 P1 C9 -86.9(3) 2_665 .
B2 Ba1 P1 C9 84.3(3) . .
B1 Ba1 P1 C9 -97.1(3) . .
P2 Ba1 P1 C9 96.6(2) . .
N2 Ba1 P1 C3 -68.2(3) . .
N1 Ba1 P1 C3 -67.7(4) . .
O1 Ba1 P1 C3 -169.4(3) . .
O2 Ba1 P1 C3 19.2(3) . .
B1 Ba1 P1 C3 107.5(3) 2_665 .
B2 Ba1 P1 C3 -81.2(4) . .
B1 Ba1 P1 C3 97.3(4) . .
P2 Ba1 P1 C3 -69.0(3) . .
N2 Ba1 P1 B1 -165.5(3) . .
N1 Ba1 P1 B1 -165.0(4) . .
O1 Ba1 P1 B1 93.2(3) . .
O2 Ba1 P1 B1 -78.2(3) . .
B1 Ba1 P1 B1 10.2(4) 2_665 .
B2 Ba1 P1 B1 -178.6(4) . .
P2 Ba1 P1 B1 -166.3(3) . .
N1 Ba1 P2 N2 1.3(3) . .
O1 Ba1 P2 N2 88.2(3) . .
O2 Ba1 P2 N2 -100.1(3) . .
B1 Ba1 P2 N2 -173.6(3) 2_665 .
B2 Ba1 P2 N2 167.9(4) . .
B1 Ba1 P2 N2 -9.8(4) . .
P1 Ba1 P2 N2 1.9(3) . .
N2 Ba1 P2 C21 -77.2(4) . .
N1 Ba1 P2 C21 -75.9(3) . .
O1 Ba1 P2 C21 11.0(3) . .
O2 Ba1 P2 C21 -177.4(3) . .
B1 Ba1 P2 C21 109.1(3) 2_665 .
B2 Ba1 P2 C21 90.7(4) . .
B1 Ba1 P2 C21 -87.0(4) . .
P1 Ba1 P2 C21 -75.4(3) . .
N2 Ba1 P2 C15 91.0(4) . .
N1 Ba1 P2 C15 92.3(3) . .
O1 Ba1 P2 C15 179.2(3) . .
O2 Ba1 P2 C15 -9.1(3) . .
B1 Ba1 P2 C15 -82.6(3) 2_665 .
B2 Ba1 P2 C15 -101.1(4) . .
B1 Ba1 P2 C15 81.2(3) . .
P1 Ba1 P2 C15 92.9(3) . .
N2 Ba1 P2 B2 -167.9(4) . .
N1 Ba1 P2 B2 -166.6(3) . .
O1 Ba1 P2 B2 -79.7(3) . .
O2 Ba1 P2 B2 91.9(3) . .
B1 Ba1 P2 B2 18.4(4) 2_665 .
B1 Ba1 P2 B2 -177.8(4) . .
P1 Ba1 P2 B2 -166.1(3) . .
N2 Ba1 O1 C30 -163.9(5) . .
N1 Ba1 O1 C30 -102.7(5) . .
O2 Ba1 O1 C30 45.3(11) . .
B1 Ba1 O1 C30 35.6(5) 2_665 .
B2 Ba1 O1 C30 138.5(6) . .
B1 Ba1 O1 C30 -47.2(5) . .
P2 Ba1 O1 C30 170.9(5) . .
P1 Ba1 O1 C30 -79.3(5) . .
N2 Ba1 O1 C27 -10.5(4) . .
N1 Ba1 O1 C27 50.7(4) . .
O2 Ba1 O1 C27 -161.3(7) . .
B1 Ba1 O1 C27 -171.0(4) 2_665 .
B2 Ba1 O1 C27 -68.1(4) . .
B1 Ba1 O1 C27 106.2(4) . .
P2 Ba1 O1 C27 -35.7(4) . .
P1 Ba1 O1 C27 74.1(4) . .
N2 Ba1 O2 C34 -118.3(5) . .
N1 Ba1 O2 C34 -179.7(5) . .
O1 Ba1 O2 C34 33.0(11) . .
B1 Ba1 O2 C34 42.8(5) 2_665 .
B2 Ba1 O2 C34 -61.1(5) . .
B1 Ba1 O2 C34 124.6(5) . .
P2 Ba1 O2 C34 -94.0(5) . .
P1 Ba1 O2 C34 156.0(5) . .
N2 Ba1 O2 C31 35.6(6) . .
N1 Ba1 O2 C31 -25.8(7) . .
O1 Ba1 O2 C31 -173.1(8) . .
B1 Ba1 O2 C31 -163.4(7) 2_665 .
B2 Ba1 O2 C31 92.8(7) . .
B1 Ba1 O2 C31 -81.5(7) . .
P2 Ba1 O2 C31 59.9(6) . .
P1 Ba1 O2 C31 -50.1(6) . .
C9 P1 N1 C1 63.9(6) . .
C3 P1 N1 C1 -52.1(6) . .
B1 P1 N1 C1 -175.9(5) . .
Ba1 P1 N1 C1 169.8(7) . .
C9 P1 N1 Ba1 -105.9(3) . .
C3 P1 N1 Ba1 138.1(3) . .
B1 P1 N1 Ba1 14.3(4) . .
N2 Ba1 N1 C1 9.1(4) . .
O1 Ba1 N1 C1 -94.2(4) . .
O2 Ba1 N1 C1 91.3(4) . .
B1 Ba1 N1 C1 -176.9(4) 2_665 .
B2 Ba1 N1 C1 0.2(5) . .
B1 Ba1 N1 C1 -180.0(5) . .
P2 Ba1 N1 C1 8.4(4) . .
P1 Ba1 N1 C1 -170.3(6) . .
N2 Ba1 N1 P1 179.4(3) . .
O1 Ba1 N1 P1 76.1(3) . .
O2 Ba1 N1 P1 -98.4(3) . .
B1 Ba1 N1 P1 -6.6(4) 2_665 .
B2 Ba1 N1 P1 170.5(3) . .
B1 Ba1 N1 P1 -9.6(2) . .
P2 Ba1 N1 P1 178.8(3) . .
C21 P2 N2 C2 -69.6(6) . .
C15 P2 N2 C2 46.3(6) . .
B2 P2 N2 C2 171.1(5) . .
Ba1 P2 N2 C2 159.6(7) . .
C21 P2 N2 Ba1 130.8(3) . .
C15 P2 N2 Ba1 -113.2(3) . .
B2 P2 N2 Ba1 11.5(4) . .
N1 Ba1 N2 C2 20.0(4) . .
O1 Ba1 N2 C2 101.6(4) . .
O2 Ba1 N2 C2 -83.4(4) . .
B1 Ba1 N2 C2 -148.7(5) 2_665 .
B2 Ba1 N2 C2 -169.3(5) . .
B1 Ba1 N2 C2 11.7(5) . .
P2 Ba1 N2 C2 -161.5(6) . .
P1 Ba1 N2 C2 20.2(4) . .
N1 Ba1 N2 P2 -178.5(3) . .
O1 Ba1 N2 P2 -96.9(3) . .
O2 Ba1 N2 P2 78.1(3) . .
B1 Ba1 N2 P2 12.8(7) 2_665 .
B2 Ba1 N2 P2 -7.7(3) . .
B1 Ba1 N2 P2 173.2(3) . .
P1 Ba1 N2 P2 -178.3(3) . .
N1 P1 B1 Ba1 -98.2(19) . 2_665
C9 P1 B1 Ba1 28(2) . 2_665
C3 P1 B1 Ba1 138.3(19) . 2_665
Ba1 P1 B1 Ba1 -87.6(19) . 2_665
N1 P1 B1 Ba1 -10.6(3) . .
C9 P1 B1 Ba1 115.2(2) . .
C3 P1 B1 Ba1 -134.1(2) . .
N2 Ba1 B1 P1 16.3(3) . .
N1 Ba1 B1 P1 7.30(19) . .
O1 Ba1 B1 P1 -83.1(2) . .
O2 Ba1 B1 P1 107.1(2) . .
B1 Ba1 B1 P1 -170.6(4) 2_665 .
B2 Ba1 B1 P1 9(2) . .
P2 Ba1 B1 P1 20.9(4) . .
N2 Ba1 B1 Ba1 -173.10(16) . 2_665
N1 Ba1 B1 Ba1 177.9(3) . 2_665
O1 Ba1 B1 Ba1 87.49(19) . 2_665
O2 Ba1 B1 Ba1 -82.27(19) . 2_665
B1 Ba1 B1 Ba1 0.0 2_665 2_665
B2 Ba1 B1 Ba1 179(2) . 2_665
P2 Ba1 B1 Ba1 -168.51(6) . 2_665
P1 Ba1 B1 Ba1 170.6(4) . 2_665
N2 P2 B2 Ba1 -8.8(3) . .
C21 P2 B2 Ba1 -131.6(2) . .
C15 P2 B2 Ba1 116.8(2) . .
N2 Ba1 B2 P2 6.0(2) . .
N1 Ba1 B2 P2 15.3(4) . .
O1 Ba1 B2 P2 105.3(3) . .
O2 Ba1 B2 P2 -84.9(3) . .
B1 Ba1 B2 P2 -166.7(3) 2_665 .
B1 Ba1 B2 P2 14(2) . .
P1 Ba1 B2 P2 21.5(5) . .
P1 N1 C1 C2 156.5(5) . .
Ba1 N1 C1 C2 -34.3(6) . .
P2 N2 C2 C1 156.7(4) . .
Ba1 N2 C2 C1 -44.9(6) . .
N1 C1 C2 N2 49.3(7) . .
N1 P1 C3 C8 -38.3(6) . .
C9 P1 C3 C8 -163.1(5) . .
B1 P1 C3 C8 82.5(5) . .
Ba1 P1 C3 C8 4.1(6) . .
N1 P1 C3 C4 144.6(5) . .
C9 P1 C3 C4 19.8(5) . .
B1 P1 C3 C4 -94.7(5) . .
Ba1 P1 C3 C4 -173.0(4) . .
C8 C3 C4 C5 0.8(9) . .
P1 C3 C4 C5 177.9(5) . .
C3 C4 C5 C6 -0.3(10) . .
C4 C5 C6 C7 -0.7(10) . .
C5 C6 C7 C8 1.2(10) . .
C6 C7 C8 C3 -0.7(10) . .
C4 C3 C8 C7 -0.3(9) . .
P1 C3 C8 C7 -177.6(5) . .
N1 P1 C9 C10 -20.8(7) . .
C3 P1 C9 C10 101.0(6) . .
B1 P1 C9 C10 -140.9(6) . .
Ba1 P1 C9 C10 -69.2(6) . .
N1 P1 C9 C14 160.2(5) . .
C3 P1 C9 C14 -78.0(6) . .
B1 P1 C9 C14 40.1(6) . .
Ba1 P1 C9 C14 111.8(5) . .
C14 C9 C10 C11 -2.8(11) . .
P1 C9 C10 C11 178.2(6) . .
C9 C10 C11 C12 1.8(12) . .
C10 C11 C12 C13 0.4(12) . .
C11 C12 C13 C14 -1.6(11) . .
C12 C13 C14 C9 0.6(11) . .
C10 C9 C14 C13 1.5(10) . .
P1 C9 C14 C13 -179.4(5) . .
N2 P2 C15 C20 117.3(5) . .
C21 P2 C15 C20 -120.3(5) . .
B2 P2 C15 C20 -5.3(6) . .
Ba1 P2 C15 C20 68.2(6) . .
N2 P2 C15 C16 -59.0(6) . .
C21 P2 C15 C16 63.3(6) . .
B2 P2 C15 C16 178.3(5) . .
Ba1 P2 C15 C16 -108.1(5) . .
C20 C15 C16 C17 -0.8(9) . .
P2 C15 C16 C17 175.7(5) . .
C15 C16 C17 C18 0.2(10) . .
C16 C17 C18 C19 0.5(10) . .
C17 C18 C19 C20 -0.6(11) . .
C18 C19 C20 C15 -0.1(11) . .
C16 C15 C20 C19 0.7(10) . .
P2 C15 C20 C19 -175.7(5) . .
N2 P2 C21 C22 -179.9(5) . .
C15 P2 C21 C22 57.7(6) . .
B2 P2 C21 C22 -60.4(6) . .
Ba1 P2 C21 C22 -132.4(5) . .
N2 P2 C21 C26 -6.5(7) . .
C15 P2 C21 C26 -128.9(6) . .
B2 P2 C21 C26 113.0(6) . .
Ba1 P2 C21 C26 40.9(7) . .
C26 C21 C22 C23 -0.9(10) . .
P2 C21 C22 C23 172.6(5) . .
C21 C22 C23 C24 1.0(11) . .
C22 C23 C24 C25 -0.1(11) . .
C23 C24 C25 C26 -0.9(11) . .
C22 C21 C26 C25 -0.2(10) . .
P2 C21 C26 C25 -173.8(5) . .
C24 C25 C26 C21 1.0(11) . .
C30 O1 C27 C28 1.4(7) . .
Ba1 O1 C27 C28 -158.3(4) . .
O1 C27 C28 C29 20.3(8) . .
C27 C28 C29 C30 -32.8(8) . .
C27 O1 C30 C29 -22.3(7) . .
Ba1 O1 C30 C29 132.1(5) . .
C28 C29 C30 O1 34.2(8) . .
C34 O2 C31 C32 5.9(10) . .
Ba1 O2 C31 C32 -150.3(6) . .
O2 C31 C32 C33 -20.4(11) . .
C31 C32 C33 C34 26.1(11) . .
C31 O2 C34 C33 10.4(9) . .
Ba1 O2 C34 C33 168.9(5) . .
C32 C33 C34 O2 -22.9(10) . .
