#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323449.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_4323449
loop_
_publ_author_name
'Roland Fleischer'
'Dietmar Stalke'
_publ_contact_author             'Prof. Dr. Dietmar Stalke'
_publ_contact_author_email       dstalke@chemie.uni-wuerzburg.de
_publ_section_title
;
 Syntheses and Structures of [(THF)nM{(NSiMe3)2PPh2}2] Complexes (M = Be,
 Mg, Ca, Sr, Ba;n= 0-2): Deviation of Alkaline Earth Metal Cations from
 the Plane of an Anionic Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2413
_journal_page_last               2419
_journal_paper_doi               10.1021/ic9613117
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C44 H72 Ba N4 O2 P2 Si4'
_chemical_formula_weight         1000.70
_chemical_melting_point          148
_chemical_name_systematic
;
 Barium-N,N'-Bis(trimethylsilyl)-aminodiphenylphosphonimid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.106(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3180(10)
_cell_length_b                   25.198(2)
_cell_length_c                   18.3140(10)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      10
_cell_volume                     5215.3(7)
_computing_cell_refinement       DIF4
_computing_data_collection       DIF4
_computing_data_reduction        REDU4
_computing_molecular_graphics    SHEXTL-Plus
_computing_publication_material  SHEXTL-Plus
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       STOE-AED
_diffrn_measurement_method       'profile-fitted on 2theta/omega'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6842
_diffrn_reflns_theta_max         22.57
_diffrn_reflns_theta_min         4.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .352
_refine_diff_density_min         -.449
_refine_diff_density_rms         .056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.025
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         6837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_restrained_S_obs      1.039
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_obs          0.0276
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.0325P)²+4.0994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0675
_refine_ls_wR_factor_obs         0.0630
_reflns_number_observed          5885
_reflns_number_total             6838
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9613117_1.cif
_cod_data_source_block           amiba
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0325P)^2^+4.0994P] where P=(Fo^2^+2Fc^2^)/3' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w=1/[s^2^(Fo^2^)+( 0.0325P)^2^+4.0994P] where
P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323449
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ba1 Ba 0.442142(15) 0.164932(7) 0.250675(9) 0.02080(7) Uani 1 d . .
P1 P 0.59355(7) 0.05076(3) 0.24607(4) 0.0209(2) Uani 1 d . .
N1 N 0.4839(2) 0.06448(9) 0.19248(13) 0.0222(6) Uani 1 d . .
Si1 Si 0.38640(7) 0.02867(3) 0.13957(5) 0.0243(2) Uani 1 d . .
C1 C 0.4459(3) -0.03275(14) 0.0986(2) 0.0377(9) Uani 1 d . .
H1A H 0.3860(8) -0.0480(5) 0.0640(9) 0.057 Uiso 1 calc R .
H1B H 0.4661(18) -0.0585(3) 0.1373(2) 0.057 Uiso 1 calc R .
H1C H 0.5170(11) -0.0240(2) 0.0727(10) 0.057 Uiso 1 calc R .
C2 C 0.2578(3) 0.00849(15) 0.1924(2) 0.0415(9) Uani 1 d . .
H2A H 0.2037(10) -0.0132(8) 0.1613(4) 0.062 Uiso 1 calc R .
H2B H 0.2163(12) 0.04021(15) 0.2083(11) 0.062 Uiso 1 calc R .
H2C H 0.2858(3) -0.0122(8) 0.2352(7) 0.062 Uiso 1 calc R .
C3 C 0.3310(3) 0.07207(14) 0.0629(2) 0.0401(9) Uani 1 d . .
H3A H 0.2669(14) 0.0540(4) 0.0347(8) 0.060 Uiso 1 calc R .
H3B H 0.3957(6) 0.0797(7) 0.0310(7) 0.060 Uiso 1 calc R .
H3C H 0.3013(18) 0.1054(4) 0.0826(2) 0.060 Uiso 1 calc R .
N2 N 0.6209(2) 0.09892(10) 0.30040(13) 0.0220(6) Uani 1 d . .
Si2 Si 0.73019(7) 0.11604(3) 0.36241(5) 0.0248(2) Uani 1 d . .
C4 C 0.7717(3) 0.06283(15) 0.4300(2) 0.0428(9) Uani 1 d . .
H4A H 0.8366(14) 0.0754(4) 0.4633(8) 0.064 Uiso 1 calc R .
H4B H 0.7973(20) 0.0312(3) 0.4041(2) 0.064 Uiso 1 calc R .
H4C H 0.7032(7) 0.0540(7) 0.4582(9) 0.064 Uiso 1 calc R .
C5 C 0.8685(3) 0.1367(2) 0.3194(2) 0.0428(9) Uani 1 d . .
H5A H 0.9104(11) 0.1051(2) 0.3030(11) 0.064 Uiso 1 calc R .
H5B H 0.9194(9) 0.1561(8) 0.3551(4) 0.064 Uiso 1 calc R .
H5C H 0.8485(3) 0.1596(7) 0.2773(8) 0.064 Uiso 1 calc R .
C6 C 0.6766(3) 0.17346(14) 0.4161(2) 0.0369(8) Uani 1 d . .
H6A H 0.7418(6) 0.1873(6) 0.4480(9) 0.055 Uiso 1 calc R .
H6B H 0.6122(13) 0.1618(2) 0.4460(9) 0.055 Uiso 1 calc R .
H6C H 0.6477(18) 0.2014(4) 0.3825(2) 0.055 Uiso 1 calc R .
C13 C 0.7222(3) 0.03336(12) 0.1953(2) 0.0251(7) Uani 1 d . .
C14 C 0.8228(3) 0.01150(13) 0.2298(2) 0.0302(8) Uani 1 d . .
H14 H 0.8232(3) 0.00330(13) 0.2805(2) 0.036 Uiso 1 calc R .
C15 C 0.9229(3) 0.00141(14) 0.1917(2) 0.0375(8) Uani 1 d . .
H15 H 0.9910(3) -0.01367(14) 0.2162(2) 0.045 Uiso 1 calc R .
C16 C 0.9234(3) 0.01323(15) 0.1186(2) 0.0443(9) Uani 1 d . .
H16 H 0.9923(3) 0.00674(15) 0.0926(2) 0.053 Uiso 1 calc R .
C17 C 0.8243(3) 0.03448(15) 0.0828(2) 0.0419(9) Uani 1 d . .
H17 H 0.8245(3) 0.04229(15) 0.0321(2) 0.050 Uiso 1 calc R .
C18 C 0.7237(3) 0.04449(13) 0.1211(2) 0.0305(8) Uani 1 d . .
H18 H 0.6553(3) 0.05908(13) 0.0962(2) 0.037 Uiso 1 calc R .
C7 C 0.5667(2) -0.00951(12) 0.2984(2) 0.0227(7) Uani 1 d . .
C8 C 0.5953(3) -0.06006(12) 0.2747(2) 0.0296(8) Uani 1 d . .
H8 H 0.6352(3) -0.06421(12) 0.2308(2) 0.035 Uiso 1 calc R .
C9 C 0.5663(3) -0.10437(13) 0.3145(2) 0.0379(9) Uani 1 d . .
H9 H 0.5862(3) -0.13871(13) 0.2976(2) 0.046 Uiso 1 calc R .
C10 C 0.5088(3) -0.09897(14) 0.3782(2) 0.0392(9) Uani 1 d . .
H10 H 0.4883(3) -0.12954(14) 0.4051(2) 0.047 Uiso 1 calc R .
C11 C 0.4811(3) -0.04941(14) 0.4029(2) 0.0378(9) Uani 1 d . .
H11 H 0.4425(3) -0.04555(14) 0.4474(2) 0.045 Uiso 1 calc R .
C12 C 0.5092(3) -0.00508(13) 0.3630(2) 0.0321(8) Uani 1 d . .
H12 H 0.4889(3) 0.02911(13) 0.3802(2) 0.038 Uiso 1 calc R .
P2 P 0.53066(7) 0.29246(3) 0.24172(4) 0.0207(2) Uani 1 d . .
N4 N 0.5552(2) 0.24709(9) 0.18473(13) 0.0218(6) Uani 1 d . .
Si4 Si 0.60263(8) 0.24660(3) 0.09857(4) 0.0246(2) Uani 1 d . .
C22 C 0.4932(3) 0.2756(2) 0.0301(2) 0.0402(9) Uani 1 d . .
H22A H 0.5271(8) 0.2764(8) -0.0180(3) 0.060 Uiso 1 calc R .
H22B H 0.4737(15) 0.3119(3) 0.0447(7) 0.060 Uiso 1 calc R .
H22C H 0.4212(8) 0.2540(5) 0.0276(9) 0.060 Uiso 1 calc R .
C23 C 0.6266(4) 0.17585(14) 0.0744(2) 0.0464(10) Uani 1 d . .
H23A H 0.6550(21) 0.17365(15) 0.0249(5) 0.070 Uiso 1 calc R .
H23B H 0.5519(6) 0.1564(2) 0.0764(13) 0.070 Uiso 1 calc R .
H23C H 0.6856(16) 0.1602(3) 0.1092(8) 0.070 Uiso 1 calc R .
C24 C 0.7455(3) 0.28234(14) 0.0886(2) 0.0353(8) Uani 1 d . .
H24A H 0.7330(5) 0.3206(2) 0.0942(12) 0.053 Uiso 1 calc R .
H24B H 0.7744(10) 0.2752(7) 0.0401(5) 0.053 Uiso 1 calc R .
H24C H 0.8040(6) 0.2700(6) 0.1262(7) 0.053 Uiso 1 calc R .
N3 N 0.4356(2) 0.27310(10) 0.29564(13) 0.0257(6) Uani 1 d . .
Si3 Si 0.36902(8) 0.29791(4) 0.36892(5) 0.0299(2) Uani 1 d . .
C19 C 0.2235(3) 0.2632(2) 0.3729(2) 0.0464(10) Uani 1 d . .
H19A H 0.1823(10) 0.2761(7) 0.4151(8) 0.070 Uiso 1 calc R .
H19B H 0.2368(3) 0.2249(2) 0.3778(13) 0.070 Uiso 1 calc R .
H19C H 0.1752(9) 0.2703(8) 0.3280(6) 0.070 Uiso 1 calc R .
C20 C 0.3368(4) 0.37079(15) 0.3680(2) 0.0600(12) Uani 1 d . .
H20A H 0.3030(23) 0.3810(3) 0.4141(7) 0.090 Uiso 1 calc R .
H20B H 0.2802(19) 0.3790(2) 0.3271(9) 0.090 Uiso 1 calc R .
H20C H 0.4102(5) 0.3906(2) 0.3622(15) 0.090 Uiso 1 calc R .
C21 C 0.4578(3) 0.2847(2) 0.4558(2) 0.0472(10) Uani 1 d . .
H21A H 0.4163(11) 0.2990(9) 0.4970(2) 0.071 Uiso 1 calc R .
H21B H 0.5353(9) 0.3019(8) 0.4539(6) 0.071 Uiso 1 calc R .
H21C H 0.4686(19) 0.2464(2) 0.4620(7) 0.071 Uiso 1 calc R .
C25 C 0.4860(3) 0.35382(12) 0.1949(2) 0.0244(7) Uani 1 d . .
C26 C 0.3671(3) 0.36541(14) 0.1821(2) 0.0369(8) Uani 1 d . .
H26 H 0.3094(3) 0.34264(14) 0.2012(2) 0.044 Uiso 1 calc R .
C27 C 0.3312(4) 0.4093(2) 0.1423(2) 0.0490(10) Uani 1 d . .
H27 H 0.2493(4) 0.4168(2) 0.1344(2) 0.059 Uiso 1 calc R .
C28 C 0.4138(4) 0.4423(2) 0.1138(2) 0.0513(11) Uani 1 d . .
H28 H 0.3891(4) 0.4725(2) 0.0859(2) 0.062 Uiso 1 calc R .
C29 C 0.5321(4) 0.43154(13) 0.1259(2) 0.0402(9) Uani 1 d . .
H29 H 0.5894(4) 0.45418(13) 0.1062(2) 0.048 Uiso 1 calc R .
C30 C 0.5679(3) 0.38772(12) 0.1668(2) 0.0300(8) Uani 1 d . .
H30 H 0.6500(3) 0.38085(12) 0.1757(2) 0.036 Uiso 1 calc R .
C31 C 0.6673(3) 0.31114(12) 0.2919(2) 0.0249(7) Uani 1 d . .
C32 C 0.6736(3) 0.35696(13) 0.3351(2) 0.0341(8) Uani 1 d . .
H32 H 0.6078(3) 0.38034(13) 0.3348(2) 0.041 Uiso 1 calc R .
C33 C 0.7742(3) 0.3687(2) 0.3781(2) 0.0435(10) Uani 1 d . .
H33 H 0.7772(3) 0.3999(2) 0.4073(2) 0.052 Uiso 1 calc R .
C34 C 0.8701(4) 0.3351(2) 0.3786(2) 0.0481(10) Uani 1 d . .
H34 H 0.9394(4) 0.3431(2) 0.4082(2) 0.058 Uiso 1 calc R .
C35 C 0.8662(3) 0.2901(2) 0.3365(2) 0.0450(10) Uani 1 d . .
H35 H 0.9323(3) 0.2668(2) 0.3373(2) 0.054 Uiso 1 calc R .
C36 C 0.7651(3) 0.27848(13) 0.2926(2) 0.0324(8) Uani 1 d . .
H36 H 0.7636(3) 0.24766(13) 0.2627(2) 0.039 Uiso 1 calc R .
O1 O 0.3118(2) 0.12556(10) 0.36526(12) 0.0427(6) Uani 1 d . .
C37 C 0.1901(3) 0.1087(2) 0.3584(2) 0.0599(12) Uani 1 d . .
H37A H 0.1822(3) 0.0763(2) 0.3281(2) 0.072 Uiso 1 calc R .
H37B H 0.1400(3) 0.1369(2) 0.3352(2) 0.072 Uiso 1 calc R .
C38 C 0.1536(3) 0.0980(2) 0.4340(2) 0.0475(10) Uani 1 d . .
H38A H 0.0945(3) 0.0690(2) 0.4344(2) 0.057 Uiso 1 calc R .
H38B H 0.1206(3) 0.1301(2) 0.4563(2) 0.057 Uiso 1 calc R .
C39 C 0.2676(3) 0.0818(2) 0.4727(2) 0.0488(10) Uani 1 d . .
H39A H 0.2860(3) 0.0441(2) 0.4632(2) 0.059 Uiso 1 calc R .
H39B H 0.2654(3) 0.0875(2) 0.5261(2) 0.059 Uiso 1 calc R .
C40 C 0.3557(3) 0.11808(15) 0.4397(2) 0.0398(9) Uani 1 d . .
H40A H 0.3605(3) 0.15238(15) 0.4660(2) 0.048 Uiso 1 calc R .
H40B H 0.4353(3) 0.10165(15) 0.4415(2) 0.048 Uiso 1 calc R .
O2 O 0.2261(2) 0.17887(10) 0.17372(14) 0.0445(6) Uani 1 d . .
C41 C 0.1093(3) 0.1574(2) 0.1639(3) 0.0550(11) Uani 1 d . .
H41A H 0.0942(3) 0.1313(2) 0.2027(3) 0.066 Uiso 1 calc R .
H41B H 0.0980(3) 0.1398(2) 0.1157(3) 0.066 Uiso 1 calc R .
C42 C 0.0297(4) 0.2041(2) 0.1685(3) 0.0624(12) Uani 1 d . .
H42A H 0.0063(4) 0.2094(2) 0.2193(3) 0.075 Uiso 1 calc R .
H42B H -0.0426(4) 0.1993(2) 0.1363(3) 0.075 Uiso 1 calc R .
C43 C 0.1009(4) 0.2504(2) 0.1437(2) 0.0578(11) Uani 1 d . .
H43A H 0.1065(4) 0.2785(2) 0.1815(2) 0.069 Uiso 1 calc R .
H43B H 0.0654(4) 0.2656(2) 0.0977(2) 0.069 Uiso 1 calc R .
C44 C 0.2208(3) 0.2267(2) 0.1319(2) 0.0552(11) Uani 1 d . .
H44A H 0.2293(3) 0.2190(2) 0.0794(2) 0.066 Uiso 1 calc R .
H44B H 0.2845(3) 0.2514(2) 0.1489(2) 0.066 Uiso 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si .0817 .0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -.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
N2 Ba1 N4 104.51(7) . . yes
N2 Ba1 O2 149.35(7) . . yes
N4 Ba1 O2 95.73(7) . . yes
N2 Ba1 N1 55.92(7) . . yes
N4 Ba1 N1 114.97(7) . . yes
O2 Ba1 N1 94.77(7) . . yes
N2 Ba1 O1 86.89(7) . . yes
N4 Ba1 O1 150.45(7) . . yes
O2 Ba1 O1 86.57(7) . . yes
N1 Ba1 O1 94.09(7) . . yes
N2 Ba1 N3 121.03(7) . . yes
N4 Ba1 N3 54.99(7) . . yes
O2 Ba1 N3 89.42(7) . . yes
N1 Ba1 N3 169.58(7) . . yes
O1 Ba1 N3 95.68(7) . . yes
N2 Ba1 P1 27.99(5) . . ?
N4 Ba1 P1 112.62(5) . . ?
O2 Ba1 P1 122.20(5) . . ?
N1 Ba1 P1 27.93(5) . . ?
O1 Ba1 P1 90.32(5) . . ?
N3 Ba1 P1 148.16(5) . . ?
N2 Ba1 P2 112.27(5) . . ?
N4 Ba1 P2 27.64(5) . . ?
O2 Ba1 P2 96.34(5) . . ?
N1 Ba1 P2 141.92(5) . . ?
O1 Ba1 P2 122.82(5) . . ?
N3 Ba1 P2 27.76(5) . . ?
P1 Ba1 P2 131.52(2) . . ?
N1 P1 N2 110.00(13) . . yes
N1 P1 C13 111.02(13) . . ?
N2 P1 C13 111.65(13) . . ?
N1 P1 C7 111.08(13) . . ?
N2 P1 C7 109.78(13) . . ?
C13 P1 C7 103.14(14) . . ?
N1 P1 Ba1 56.06(9) . . ?
N2 P1 Ba1 53.95(9) . . ?
C13 P1 Ba1 130.00(10) . . ?
C7 P1 Ba1 126.83(10) . . ?
P1 N1 Si1 135.0(2) . . yes
P1 N1 Ba1 96.01(11) . . ?
Si1 N1 Ba1 125.70(12) . . ?
N1 Si1 C2 110.64(14) . . ?
N1 Si1 C3 107.56(14) . . ?
C2 Si1 C3 108.2(2) . . ?
N1 Si1 C1 115.85(14) . . ?
C2 Si1 C1 107.0(2) . . ?
C3 Si1 C1 107.3(2) . . ?
P1 N2 Si2 136.6(2) . . yes
P1 N2 Ba1 98.06(10) . . ?
Si2 N2 Ba1 124.72(12) . . ?
N2 Si2 C5 112.82(15) . . ?
N2 Si2 C4 114.28(15) . . ?
C5 Si2 C4 107.1(2) . . ?
N2 Si2 C6 107.75(14) . . ?
C5 Si2 C6 108.1(2) . . ?
C4 Si2 C6 106.5(2) . . ?
C14 C13 C18 118.3(3) . . ?
C14 C13 P1 121.4(2) . . ?
C18 C13 P1 120.2(2) . . ?
C15 C14 C13 121.1(3) . . ?
C16 C15 C14 119.9(3) . . ?
C15 C16 C17 120.2(3) . . ?
C16 C17 C18 119.9(3) . . ?
C13 C18 C17 120.6(3) . . ?
C12 C7 C8 117.9(3) . . ?
C12 C7 P1 118.6(2) . . ?
C8 C7 P1 123.4(2) . . ?
C9 C8 C7 120.7(3) . . ?
C10 C9 C8 120.3(3) . . ?
C11 C10 C9 119.9(3) . . ?
C10 C11 C12 119.9(3) . . ?
C11 C12 C7 121.3(3) . . ?
N3 P2 N4 109.86(13) . . yes
N3 P2 C31 110.72(13) . . ?
N4 P2 C31 110.23(14) . . ?
N3 P2 C25 112.01(14) . . ?
N4 P2 C25 110.87(13) . . ?
C31 P2 C25 102.98(14) . . ?
N3 P2 Ba1 57.33(9) . . ?
N4 P2 Ba1 53.63(9) . . ?
C31 P2 Ba1 117.97(10) . . ?
C25 P2 Ba1 138.95(10) . . ?
P2 N4 Si4 134.0(2) . . yes
P2 N4 Ba1 98.73(11) . . ?
Si4 N4 Ba1 125.63(12) . . ?
N4 Si4 C23 106.61(14) . . ?
N4 Si4 C22 113.03(14) . . ?
C23 Si4 C22 108.5(2) . . ?
N4 Si4 C24 114.04(14) . . ?
C23 Si4 C24 107.5(2) . . ?
C22 Si4 C24 107.0(2) . . ?
P2 N3 Si3 136.9(2) . . yes
P2 N3 Ba1 94.92(11) . . ?
Si3 N3 Ba1 126.98(12) . . ?
N3 Si3 C21 111.57(15) . . ?
N3 Si3 C19 106.80(15) . . ?
C21 Si3 C19 108.6(2) . . ?
N3 Si3 C20 116.7(2) . . ?
C21 Si3 C20 106.2(2) . . ?
C19 Si3 C20 106.7(2) . . ?
C30 C25 C26 118.2(3) . . ?
C30 C25 P2 121.6(2) . . ?
C26 C25 P2 120.0(2) . . ?
C27 C26 C25 121.1(3) . . ?
C26 C27 C28 120.1(4) . . ?
C29 C28 C27 119.7(3) . . ?
C28 C29 C30 120.1(3) . . ?
C25 C30 C29 120.8(3) . . ?
C36 C31 C32 118.1(3) . . ?
C36 C31 P2 120.7(2) . . ?
C32 C31 P2 121.1(2) . . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 119.8(3) . . ?
C35 C34 C33 120.3(3) . . ?
C34 C35 C36 119.9(4) . . ?
C31 C36 C35 120.9(3) . . ?
C40 O1 C37 108.9(3) . . ?
C40 O1 Ba1 125.8(2) . . ?
C37 O1 Ba1 125.3(2) . . ?
O1 C37 C38 106.5(3) . . ?
C37 C38 C39 102.4(3) . . ?
C38 C39 C40 102.7(3) . . ?
O1 C40 C39 104.9(3) . . ?
C44 O2 C41 103.8(3) . . ?
C44 O2 Ba1 112.9(2) . . ?
C41 O2 Ba1 143.0(2) . . ?
O2 C41 C42 104.7(3) . . ?
C41 C42 C43 105.1(3) . . ?
C42 C43 C44 103.7(3) . . ?
O2 C44 C43 105.6(3) . . ?
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
Ba1 N2 2.737(2) . yes
Ba1 N4 2.748(2) . yes
Ba1 O2 2.777(2) . yes
Ba1 N1 2.796(2) . yes
Ba1 O1 2.811(2) . yes
Ba1 N3 2.849(2) . yes
Ba1 P1 3.3520(8) . yes
Ba1 P2 3.3727(8) . yes
P1 N1 1.579(2) . yes
P1 N2 1.589(2) . yes
P1 C13 1.824(3) . ?
P1 C7 1.830(3) . ?
N1 Si1 1.689(2) . ?
Si1 C2 1.861(3) . ?
Si1 C3 1.862(3) . ?
Si1 C1 1.862(3) . ?
N2 Si2 1.689(2) . ?
Si2 C5 1.865(3) . ?
Si2 C4 1.868(3) . ?
Si2 C6 1.869(3) . ?
C13 C14 1.386(4) . ?
C13 C18 1.389(4) . ?
C14 C15 1.385(4) . ?
C15 C16 1.373(5) . ?
C16 C17 1.377(5) . ?
C17 C18 1.392(5) . ?
C7 C12 1.386(4) . ?
C7 C8 1.389(4) . ?
C8 C9 1.382(5) . ?
C9 C10 1.374(5) . ?
C10 C11 1.371(5) . ?
C11 C12 1.382(5) . ?
P2 N3 1.577(3) . yes
P2 N4 1.583(2) . yes
P2 C31 1.818(3) . ?
P2 C25 1.826(3) . ?
N4 Si4 1.694(2) . ?
Si4 C23 1.860(3) . ?
Si4 C22 1.863(3) . ?
Si4 C24 1.868(3) . ?
N3 Si3 1.694(3) . ?
Si3 C21 1.864(4) . ?
Si3 C19 1.870(4) . ?
Si3 C20 1.872(4) . ?
C25 C30 1.381(4) . ?
C25 C26 1.384(4) . ?
C26 C27 1.374(5) . ?
C27 C28 1.375(6) . ?
C28 C29 1.372(5) . ?
C29 C30 1.383(5) . ?
C31 C36 1.379(4) . ?
C31 C32 1.399(5) . ?
C32 C33 1.380(5) . ?
C33 C34 1.377(5) . ?
C34 C35 1.370(5) . ?
C35 C36 1.393(5) . ?
O1 C40 1.438(4) . ?
O1 C37 1.440(4) . ?
C37 C38 1.490(5) . ?
C38 C39 1.494(5) . ?
C39 C40 1.503(5) . ?
O2 C44 1.428(4) . ?
O2 C41 1.430(4) . ?
C41 C42 1.486(6) . ?
C42 C43 1.503(6) . ?
C43 C44 1.508(5) . ?
