#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/68/4116860.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_4116860
loop_
_publ_author_name
'Michael D. Fryzuk'
'Samuel A. Johnson'
'Steven J. Rettig'
_publ_contact_author_address
;
University of British Columbia
Department of Chemistry
2036 Main Mall
Vancouver, BC V6T 1Z1
Canada
;
_publ_contact_author_email       ' fryzuk@chem.ubc.ca '
_publ_contact_author_fax         ' 604-822-2847 '
_publ_contact_author_name        'Michael D. Fryzuk'
_publ_contact_author_phone       ' 604-822-2897 '
_publ_section_title
;
 New Mode of Coordination for the Dinitrogen Ligand: A Dinuclear Tantalum
 Complex with a Bridging N2 Unit That Is Both Side-On and End-On
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11024
_journal_page_last               11025
_journal_paper_doi               10.1021/ja982377z
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C33 H46 N2 P Si2 Ta'
_chemical_formula_weight         738.83
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_date             1998-08-06
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.1812(3)
_cell_length_b                   8.6093(3)
_cell_length_c                   18.0832(3)
_cell_measurement_reflns_used    19510
_cell_measurement_temperature    180.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.0
_cell_volume                     3453.25(14)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      180.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03914
_diffrn_reflns_av_sigmaI/netI    0.050
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29324
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.317
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
d*TREK (MSC, 1996-1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       block
_exptl_crystal_F_000             1496.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.72
_refine_ls_abs_structure_details
;
Polarity determined by parallel refinement of the opposite polarity.
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.710
_refine_ls_goodness_of_fit_ref   1.710
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     351
_refine_ls_number_reflns         8291
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.0360
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[σ²(Fo²)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0503
_refine_ls_wR_factor_ref         0.0503
_reflns_number_gt                8291
_reflns_number_total             5245
_reflns_threshold_expression     I>0.00σ(I)
_cod_data_source_file            ja982377z_2.cif
_cod_data_source_block           (PhP(CH2SiMe2NPh)2)TaMe3.C6H6
_cod_original_cell_volume        3453.25(11)
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_original_formula_sum        'C33 H46 N2 P Si2 Ta '
_cod_database_code               4116860
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,1/2+z'
1/2-x,1/2+y,1/2+z
'1/2+x,1/2-y,   +z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
Ta(1) 0.446997(8) 0.34889(2) 0.4967 0.01691(4) 1.000 Uani d
P(1) 0.48170(6) 0.6561(2) 0.51372(7) 0.0203(4) 1.000 Uani d
Si(1) 0.51050(7) 0.5575(2) 0.35932(8) 0.0222(4) 1.000 Uani d
Si(2) 0.35325(6) 0.6480(2) 0.56103(8) 0.0231(4) 1.000 Uani d
N(1) 0.4909(2) 0.3769(5) 0.3961(2) 0.0183(11) 1.000 Uani d
N(2) 0.3730(2) 0.4850(4) 0.5068(4) 0.0215(12) 1.000 Uani d
C(1) 0.4716(3) 0.7093(6) 0.4171(3) 0.0235(15) 1.000 Uani d
C(2) 0.4252(3) 0.7567(7) 0.5685(3) 0.029(2) 1.000 Uani d
C(3) 0.4844(3) 0.5803(7) 0.2629(3) 0.039(2) 1.000 Uani d
C(4) 0.5946(3) 0.5814(7) 0.3626(4) 0.035(2) 1.000 Uani d
C(5) 0.2948(3) 0.7620(7) 0.5116(5) 0.042(2) 1.000 Uani d
C(6) 0.3284(3) 0.5942(7) 0.6561(3) 0.040(2) 1.000 Uani d
C(7) 0.5530(3) 0.7421(6) 0.5433(3) 0.0255(14) 1.000 Uani d
C(8) 0.5784(2) 0.8681(6) 0.5056(8) 0.047(2) 1.000 Uani d
C(9) 0.6306(3) 0.9353(8) 0.5373(4) 0.059(3) 1.000 Uani d
C(10) 0.6556(3) 0.8768(9) 0.6024(4) 0.058(3) 1.000 Uani d
C(11) 0.6316(3) 0.7507(10) 0.6363(4) 0.054(2) 1.000 Uani d
C(12) 0.5800(3) 0.6827(8) 0.6089(3) 0.040(2) 1.000 Uani d
C(13) 0.5153(2) 0.2547(6) 0.3529(3) 0.0191(13) 1.000 Uani d
C(14) 0.4855(3) 0.1990(6) 0.2900(3) 0.0254(15) 1.000 Uani d
C(15) 0.5107(3) 0.0802(6) 0.2477(3) 0.031(2) 1.000 Uani d
C(16) 0.5662(3) 0.0176(6) 0.2666(3) 0.036(2) 1.000 Uani d
C(17) 0.5967(3) 0.0724(7) 0.3286(3) 0.035(2) 1.000 Uani d
C(18) 0.5714(2) 0.1919(6) 0.3707(3) 0.0261(15) 1.000 Uani d
C(19) 0.3240(2) 0.4072(6) 0.4708(3) 0.0273(15) 1.000 Uani d
C(20) 0.3194(3) 0.4183(7) 0.3942(3) 0.033(2) 1.000 Uani d
C(21) 0.2743(3) 0.3336(8) 0.3583(4) 0.048(2) 1.000 Uani d
C(22) 0.2344(3) 0.2389(8) 0.3990(5) 0.063(3) 1.000 Uani d
C(23) 0.2381(3) 0.2332(7) 0.4724(4) 0.045(2) 1.000 Uani d
C(24) 0.2824(2) 0.3142(6) 0.5087(5) 0.034(2) 1.000 Uani d
C(25) 0.4156(3) 0.1296(6) 0.4443(3) 0.0271(15) 1.000 Uani d
C(26) 0.4221(3) 0.2106(6) 0.5963(3) 0.033(2) 1.000 Uani d
C(27) 0.5350(3) 0.3210(6) 0.5518(3) 0.033(2) 1.000 Uani d
C(28) 0.2301(6) 0.1485(12) 0.6927(6) 0.090(4) 1.000 Uani d
C(29) 0.2659(4) 0.2037(12) 0.7502(7) 0.083(4) 1.000 Uani d
C(30) 0.2424(5) 0.3108(13) 0.7971(5) 0.084(4) 1.000 Uani d
C(31) 0.1866(6) 0.3700(11) 0.7873(7) 0.100(4) 1.000 Uani d
C(32) 0.1536(5) 0.3081(15) 0.7278(8) 0.105(5) 1.000 Uani d
C(33) 0.1742(5) 0.2056(15) 0.6832(6) 0.089(4) 1.000 Uani d
H(1) 0.4286 0.7124 0.4050 0.028 1.000 Uiso c
H(2) 0.4896 0.8115 0.4078 0.028 1.000 Uiso c
H(3) 0.4380 0.7609 0.6204 0.035 1.000 Uiso c
H(4) 0.4198 0.8625 0.5497 0.035 1.000 Uiso c
H(5) 0.4957 0.6834 0.2446 0.047 1.000 Uiso c
H(6) 0.5032 0.5005 0.2318 0.047 1.000 Uiso c
H(7) 0.4405 0.5689 0.2610 0.047 1.000 Uiso c
H(8) 0.6085 0.5722 0.4139 0.042 1.000 Uiso c
H(9) 0.6137 0.5006 0.3324 0.042 1.000 Uiso c
H(10) 0.6055 0.6839 0.3432 0.042 1.000 Uiso c
H(11) 0.2853 0.8557 0.5400 0.051 1.000 Uiso c
H(12) 0.3099 0.7915 0.4626 0.051 1.000 Uiso c
H(13) 0.2583 0.6988 0.5060 0.051 1.000 Uiso c
H(14) 0.3190 0.6886 0.6840 0.047 1.000 Uiso c
H(15) 0.2924 0.5284 0.6530 0.047 1.000 Uiso c
H(16) 0.3608 0.5372 0.6811 0.047 1.000 Uiso c
H(17) 0.5610 0.9078 0.4595 0.056 1.000 Uiso c
H(18) 0.6495 1.0247 0.5131 0.070 1.000 Uiso c
H(19) 0.6910 0.9277 0.6239 0.069 1.000 Uiso c
H(20) 0.6510 0.7077 0.6805 0.065 1.000 Uiso c
H(21) 0.5619 0.5939 0.6345 0.048 1.000 Uiso c
H(22) 0.4466 0.2438 0.2756 0.031 1.000 Uiso c
H(23) 0.4891 0.0406 0.2044 0.037 1.000 Uiso c
H(24) 0.5840 -0.0649 0.2364 0.043 1.000 Uiso c
H(25) 0.6356 0.0274 0.3427 0.042 1.000 Uiso c
H(26) 0.5934 0.2322 0.4136 0.031 1.000 Uiso c
H(27) 0.3471 0.4842 0.3661 0.040 1.000 Uiso c
H(28) 0.2703 0.3401 0.3044 0.057 1.000 Uiso c
H(29) 0.2039 0.1770 0.3731 0.075 1.000 Uiso c
H(30) 0.2091 0.1710 0.5006 0.054 1.000 Uiso c
H(31) 0.2850 0.3068 0.5627 0.041 1.000 Uiso c
H(32) 0.3730 0.1129 0.4561 0.033 1.000 Uiso c
H(33) 0.4206 0.1369 0.3905 0.033 1.000 Uiso c
H(34) 0.4395 0.0424 0.4631 0.033 1.000 Uiso c
H(35) 0.4313 0.2706 0.6410 0.040 1.000 Uiso c
H(36) 0.3789 0.1870 0.5949 0.040 1.000 Uiso c
H(37) 0.4452 0.1135 0.5968 0.040 1.000 Uiso c
H(38) 0.5371 0.2180 0.5748 0.040 1.000 Uiso c
H(39) 0.5673 0.3313 0.5152 0.040 1.000 Uiso c
H(40) 0.5396 0.4011 0.5898 0.040 1.000 Uiso c
H(41) 0.2455 0.0681 0.6593 0.108 1.000 Uiso c
H(42) 0.3073 0.1661 0.7566 0.100 1.000 Uiso c
H(43) 0.2665 0.3459 0.8393 0.101 1.000 Uiso c
H(44) 0.1702 0.4511 0.8196 0.120 1.000 Uiso c
H(45) 0.1124 0.3456 0.7201 0.126 1.000 Uiso c
H(46) 0.1493 0.1688 0.6421 0.106 1.000 Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 132 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 184 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 8 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0 4 0.090 0.095
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Si 0 8 0.072 0.071
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ta 0 4 -1.258 6.523
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
P(1) Ta(1) N(1) 81.72(11) yes
P(1) Ta(1) N(2) 70.30(10) yes
P(1) Ta(1) C(25) 160.74(14) yes
P(1) Ta(1) C(26) 119.28(15) yes
P(1) Ta(1) C(27) 78.94(15) yes
N(1) Ta(1) N(2) 113.0(2) yes
N(1) Ta(1) C(25) 82.6(2) yes
N(1) Ta(1) C(26) 152.4(2) yes
N(1) Ta(1) C(27) 89.6(2) yes
N(2) Ta(1) C(25) 106.0(2) yes
N(2) Ta(1) C(26) 92.0(2) yes
N(2) Ta(1) C(27) 137.7(2) yes
C(25) Ta(1) C(26) 79.3(2) yes
C(25) Ta(1) C(27) 112.1(2) yes
C(26) Ta(1) C(27) 78.2(2) yes
Ta(1) P(1) C(1) 95.7(2) yes
Ta(1) P(1) C(2) 108.9(2) yes
Ta(1) P(1) C(7) 131.3(2) yes
C(1) P(1) C(2) 108.6(3) yes
C(1) P(1) C(7) 106.6(3) yes
C(2) P(1) C(7) 104.1(3) yes
N(1) Si(1) C(1) 107.0(2) yes
N(1) Si(1) C(3) 112.1(2) yes
N(1) Si(1) C(4) 109.4(3) yes
C(1) Si(1) C(3) 107.9(3) yes
C(1) Si(1) C(4) 111.2(3) yes
C(3) Si(1) C(4) 109.2(3) yes
N(2) Si(2) C(2) 103.2(2) yes
N(2) Si(2) C(5) 109.0(3) yes
N(2) Si(2) C(6) 112.8(3) yes
C(2) Si(2) C(5) 111.7(3) yes
C(2) Si(2) C(6) 108.2(3) yes
C(5) Si(2) C(6) 111.7(3) yes
Ta(1) N(1) Si(1) 123.6(2) yes
Ta(1) N(1) C(13) 125.1(3) yes
Si(1) N(1) C(13) 110.9(3) yes
Ta(1) N(2) Si(2) 135.3(3) yes
Ta(1) N(2) C(19) 107.6(3) yes
Si(2) N(2) C(19) 115.8(3) yes
P(1) C(1) Si(1) 107.5(3) yes
P(1) C(1) H(1) 110.0 no
P(1) C(1) H(2) 110.0 no
Si(1) C(1) H(1) 110.0 no
Si(1) C(1) H(2) 110.0 no
H(1) C(1) H(2) 109.5 no
P(1) C(2) Si(2) 108.2(3) yes
P(1) C(2) H(3) 109.8 no
P(1) C(2) H(4) 109.8 no
Si(2) C(2) H(3) 109.8 no
Si(2) C(2) H(4) 109.8 no
H(3) C(2) H(4) 109.5 no
Si(1) C(3) H(5) 109.5 no
Si(1) C(3) H(6) 109.5 no
Si(1) C(3) H(7) 109.5 no
H(5) C(3) H(6) 109.5 no
H(5) C(3) H(7) 109.5 no
H(6) C(3) H(7) 109.5 no
Si(1) C(4) H(8) 109.5 no
Si(1) C(4) H(9) 109.5 no
Si(1) C(4) H(10) 109.5 no
H(8) C(4) H(9) 109.5 no
H(8) C(4) H(10) 109.5 no
H(9) C(4) H(10) 109.5 no
Si(2) C(5) H(11) 109.5 no
Si(2) C(5) H(12) 109.5 no
Si(2) C(5) H(13) 109.5 no
H(11) C(5) H(12) 109.5 no
H(11) C(5) H(13) 109.5 no
H(12) C(5) H(13) 109.5 no
Si(2) C(6) H(14) 109.5 no
Si(2) C(6) H(15) 109.5 no
Si(2) C(6) H(16) 109.5 no
H(14) C(6) H(15) 109.5 no
H(14) C(6) H(16) 109.5 no
H(15) C(6) H(16) 109.5 no
P(1) C(7) C(8) 121.4(5) yes
P(1) C(7) C(12) 117.5(4) yes
C(8) C(7) C(12) 120.9(6) yes
C(7) C(8) C(9) 116.7(9) yes
C(7) C(8) H(17) 121.7 no
C(9) C(8) H(17) 121.7 no
C(8) C(9) C(10) 121.3(7) yes
C(8) C(9) H(18) 119.3 no
C(10) C(9) H(18) 119.3 no
C(9) C(10) C(11) 120.9(6) yes
C(9) C(10) H(19) 119.5 no
C(11) C(10) H(19) 119.5 no
C(10) C(11) C(12) 120.3(7) yes
C(10) C(11) H(20) 119.9 no
C(12) C(11) H(20) 119.9 no
C(7) C(12) C(11) 119.8(6) yes
C(7) C(12) H(21) 120.1 no
C(11) C(12) H(21) 120.1 no
N(1) C(13) C(14) 121.4(5) yes
N(1) C(13) C(18) 120.1(5) yes
C(14) C(13) C(18) 118.4(5) yes
C(13) C(14) C(15) 120.5(5) yes
C(13) C(14) H(22) 119.8 no
C(15) C(14) H(22) 119.8 no
C(14) C(15) C(16) 120.4(5) yes
C(14) C(15) H(23) 119.8 no
C(16) C(15) H(23) 119.8 no
C(15) C(16) C(17) 119.9(5) yes
C(15) C(16) H(24) 120.1 no
C(17) C(16) H(24) 120.1 no
C(16) C(17) C(18) 119.5(5) yes
C(16) C(17) H(25) 120.2 no
C(18) C(17) H(25) 120.2 no
C(13) C(18) C(17) 121.2(5) yes
C(13) C(18) H(26) 119.4 no
C(17) C(18) H(26) 119.4 no
N(2) C(19) C(20) 118.5(5) yes
N(2) C(19) C(24) 123.0(6) yes
C(20) C(19) C(24) 118.5(6) yes
C(19) C(20) C(21) 118.6(6) yes
C(19) C(20) H(27) 120.7 no
C(21) C(20) H(27) 120.7 no
C(20) C(21) C(22) 120.5(6) yes
C(20) C(21) H(28) 119.7 no
C(22) C(21) H(28) 119.7 no
C(21) C(22) C(23) 120.3(6) yes
C(21) C(22) H(29) 119.9 no
C(23) C(22) H(29) 119.9 no
C(22) C(23) C(24) 120.1(7) yes
C(22) C(23) H(30) 119.9 no
C(24) C(23) H(30) 119.9 no
C(19) C(24) C(23) 121.9(8) yes
C(19) C(24) H(31) 119.0 no
C(23) C(24) H(31) 119.0 no
Ta(1) C(25) H(32) 109.5 no
Ta(1) C(25) H(33) 109.5 no
Ta(1) C(25) H(34) 109.5 no
H(32) C(25) H(33) 109.5 no
H(32) C(25) H(34) 109.5 no
H(33) C(25) H(34) 109.5 no
Ta(1) C(26) H(35) 109.5 no
Ta(1) C(26) H(36) 109.5 no
Ta(1) C(26) H(37) 109.5 no
H(35) C(26) H(36) 109.5 no
H(35) C(26) H(37) 109.5 no
H(36) C(26) H(37) 109.5 no
Ta(1) C(27) H(38) 109.5 no
Ta(1) C(27) H(39) 109.5 no
Ta(1) C(27) H(40) 109.5 no
H(38) C(27) H(39) 109.5 no
H(38) C(27) H(40) 109.5 no
H(39) C(27) H(40) 109.5 no
C(29) C(28) C(33) 119.8(10) yes
C(29) C(28) H(41) 120.1 no
C(33) C(28) H(41) 120.1 no
C(28) C(29) C(30) 118.6(9) yes
C(28) C(29) H(42) 120.7 no
C(30) C(29) H(42) 120.7 no
C(29) C(30) C(31) 121.8(10) yes
C(29) C(30) H(43) 119.1 no
C(31) C(30) H(43) 119.1 no
C(30) C(31) C(32) 115.7(10) yes
C(30) C(31) H(44) 122.1 no
C(32) C(31) H(44) 122.1 no
C(31) C(32) C(33) 123.9(11) yes
C(31) C(32) H(45) 118.0 no
C(33) C(32) H(45) 118.0 no
C(28) C(33) C(32) 120.0(11) yes
C(28) C(33) H(46) 120.0 no
C(32) C(33) H(46) 120.0 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ta(1) P(1) 2.7713(13) yes
Ta(1) N(1) 2.078(4) yes
Ta(1) N(2) 2.025(4) yes
Ta(1) C(25) 2.224(5) yes
Ta(1) C(26) 2.228(5) yes
Ta(1) C(27) 2.204(5) yes
P(1) C(1) 1.820(5) yes
P(1) C(2) 1.818(6) yes
P(1) C(7) 1.826(6) yes
Si(1) N(1) 1.746(4) yes
Si(1) C(1) 1.882(6) yes
Si(1) C(3) 1.848(6) yes
Si(1) C(4) 1.878(6) yes
Si(2) N(2) 1.767(5) yes
Si(2) C(2) 1.855(6) yes
Si(2) C(5) 1.855(6) yes
Si(2) C(6) 1.863(6) yes
N(1) C(13) 1.418(6) yes
N(2) C(19) 1.433(7) yes
C(1) H(1) 0.98 no
C(1) H(2) 0.98 no
C(2) H(3) 0.98 no
C(2) H(4) 0.98 no
C(3) H(5) 0.98 no
C(3) H(6) 0.98 no
C(3) H(7) 0.98 no
C(4) H(8) 0.98 no
C(4) H(9) 0.98 no
C(4) H(10) 0.98 no
C(5) H(11) 0.98 no
C(5) H(12) 0.98 no
C(5) H(13) 0.98 no
C(6) H(14) 0.98 no
C(6) H(15) 0.98 no
C(6) H(16) 0.98 no
C(7) C(8) 1.400(9) yes
C(7) C(12) 1.424(8) yes
C(8) C(9) 1.414(9) yes
C(8) H(17) 0.98 no
C(9) C(10) 1.394(9) yes
C(9) H(18) 0.98 no
C(10) C(11) 1.356(10) yes
C(10) H(19) 0.98 no
C(11) C(12) 1.377(8) yes
C(11) H(20) 0.98 no
C(12) H(21) 0.98 no
C(13) C(14) 1.401(7) yes
C(13) C(18) 1.394(7) yes
C(14) C(15) 1.394(7) yes
C(14) H(22) 0.98 no
C(15) C(16) 1.387(8) yes
C(15) H(23) 0.98 no
C(16) C(17) 1.391(8) yes
C(16) H(24) 0.98 no
C(17) C(18) 1.398(7) yes
C(17) H(25) 0.98 no
C(18) H(26) 0.98 no
C(19) C(20) 1.391(7) yes
C(19) C(24) 1.402(8) yes
C(20) C(21) 1.398(8) yes
C(20) H(27) 0.98 no
C(21) C(22) 1.410(10) yes
C(21) H(28) 0.98 no
C(22) C(23) 1.331(10) yes
C(22) H(29) 0.98 no
C(23) C(24) 1.373(8) yes
C(23) H(30) 0.98 no
C(24) H(31) 0.98 no
C(25) H(32) 0.98 no
C(25) H(33) 0.98 no
C(25) H(34) 0.98 no
C(26) H(35) 0.98 no
C(26) H(36) 0.98 no
C(26) H(37) 0.98 no
C(27) H(38) 0.98 no
C(27) H(39) 0.98 no
C(27) H(40) 0.98 no
C(28) C(29) 1.393(13) yes
C(28) C(33) 1.344(13) yes
C(28) H(41) 0.98 no
C(29) C(30) 1.358(12) yes
C(29) H(42) 0.98 no
C(30) C(31) 1.350(13) yes
C(30) H(43) 0.98 no
C(31) C(32) 1.406(14) yes
C(31) H(44) 0.98 no
C(32) C(33) 1.280(14) yes
C(32) H(45) 0.98 no
C(33) H(46) 0.98 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(10) C(32) 3.536(12) 4_565 no
C(3) H(21) 2.9475 2_664 no
C(10) H(13) 2.9424 4_565 no
C(15) H(3) 2.9104 2_664 no
C(17) H(17) 2.8699 1_545 no
C(18) H(17) 2.9348 1_545 no
C(23) H(18) 2.9579 4_465 no
C(25) H(4) 2.9888 1_545 no
C(26) H(24) 2.8298 2_655 no
C(28) H(31) 2.9787 . no
C(32) H(7) 2.9931 3_545 no
H(2) H(34) 2.4866 1_565 no
H(4) H(34) 2.2461 1_565 no
H(4) H(37) 2.3894 1_565 no
H(5) H(35) 2.5084 2_664 no
H(6) H(21) 2.4165 2_664 no
H(9) H(29) 2.6243 4 no
H(15) H(19) 2.3411 4_465 no
H(24) H(35) 2.4950 2_654 no
H(24) H(42) 2.5895 2_654 no
H(24) H(37) 2.6395 2_654 no
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_publ_flag
Ta(1) P(1) C(1) Si(1) -48.6(3) no
Ta(1) P(1) C(2) Si(2) -22.6(3) no
Ta(1) P(1) C(7) C(8) 135.0(5) no
Ta(1) P(1) C(7) C(12) -48.9(5) no
Ta(1) N(1) Si(1) C(1) -10.8(3) no
Ta(1) N(1) Si(1) C(3) -128.8(3) no
Ta(1) N(1) Si(1) C(4) 109.8(3) no
Ta(1) N(1) C(13) C(14) 102.4(5) no
Ta(1) N(1) C(13) C(18) -80.4(6) no
Ta(1) N(2) Si(2) C(2) 35.1(5) no
Ta(1) N(2) Si(2) C(5) 153.9(4) no
Ta(1) N(2) Si(2) C(6) -81.4(5) no
Ta(1) N(2) C(19) C(20) -80.8(5) no
Ta(1) N(2) C(19) C(24) 95.9(5) no
P(1) Ta(1) N(1) Si(1) -14.8(2) no
P(1) Ta(1) N(1) C(13) 157.2(4) no
P(1) Ta(1) N(2) Si(2) -39.6(4) no
P(1) Ta(1) N(2) C(19) 154.4(5) no
P(1) C(1) Si(1) N(1) 44.7(3) no
P(1) C(1) Si(1) C(3) 165.5(3) no
P(1) C(1) Si(1) C(4) -74.7(4) no
P(1) C(2) Si(2) N(2) 3.2(4) no
P(1) C(2) Si(2) C(5) -113.7(4) no
P(1) C(2) Si(2) C(6) 122.9(3) no
P(1) C(7) C(8) C(9) 174.0(5) no
P(1) C(7) C(12) C(11) -175.6(5) no
Si(1) N(1) Ta(1) N(2) 49.6(3) no
Si(1) N(1) Ta(1) C(25) 154.0(3) no
Si(1) N(1) Ta(1) C(26) -156.7(4) no
Si(1) N(1) Ta(1) C(27) -93.6(3) no
Si(1) N(1) C(13) C(14) -84.8(5) no
Si(1) N(1) C(13) C(18) 92.4(5) no
Si(1) C(1) P(1) C(2) -160.8(3) no
Si(1) C(1) P(1) C(7) 87.6(3) no
Si(2) N(2) Ta(1) N(1) -111.0(5) no
Si(2) N(2) Ta(1) C(25) 160.3(4) no
Si(2) N(2) Ta(1) C(26) 80.9(5) no
Si(2) N(2) Ta(1) C(27) 6.2(6) no
Si(2) N(2) C(19) C(20) 110.1(6) no
Si(2) N(2) C(19) C(24) -73.2(6) no
Si(2) C(2) P(1) C(1) 80.5(3) no
Si(2) C(2) P(1) C(7) -166.2(3) no
N(1) Ta(1) P(1) C(1) 35.9(2) no
N(1) Ta(1) P(1) C(2) 147.8(2) no
N(1) Ta(1) P(1) C(7) -82.1(2) no
N(1) Ta(1) N(2) C(19) 83.0(4) no
N(1) C(13) C(14) C(15) 179.1(5) no
N(1) C(13) C(18) C(17) -179.4(5) no
N(2) Ta(1) P(1) C(1) -82.3(3) no
N(2) Ta(1) P(1) C(2) 29.6(3) no
N(2) Ta(1) P(1) C(7) 159.7(3) no
N(2) Ta(1) N(1) C(13) -138.4(4) no
N(2) C(19) C(20) C(21) 175.5(5) no
N(2) C(19) C(24) C(23) -175.9(5) no
C(1) P(1) Ta(1) C(25) -0.1(5) no
C(1) P(1) Ta(1) C(26) -163.2(3) no
C(1) P(1) Ta(1) C(27) 127.1(2) no
C(1) P(1) C(7) C(8) 21.5(6) no
C(1) P(1) C(7) C(12) -162.5(4) no
C(1) Si(1) N(1) C(13) 176.3(4) no
C(2) P(1) Ta(1) C(25) 111.8(5) no
C(2) P(1) Ta(1) C(26) -51.4(3) no
C(2) P(1) Ta(1) C(27) -121.0(3) no
C(2) P(1) C(7) C(8) -93.2(6) no
C(2) P(1) C(7) C(12) 82.8(5) no
C(2) Si(2) N(2) C(19) -159.7(4) no
C(3) Si(1) N(1) C(13) 58.2(4) no
C(4) Si(1) N(1) C(13) -63.1(4) no
C(5) Si(2) N(2) C(19) -40.9(5) no
C(6) Si(2) N(2) C(19) 83.8(5) no
C(7) P(1) Ta(1) C(25) -118.1(5) no
C(7) P(1) Ta(1) C(26) 78.8(3) no
C(7) P(1) Ta(1) C(27) 9.1(3) no
C(7) C(8) C(9) C(10) 0.8(11) no
C(7) C(12) C(11) C(10) 2.2(11) no
C(8) C(7) C(12) C(11) 0.5(10) no
C(8) C(9) C(10) C(11) 1.8(12) no
C(9) C(8) C(7) C(12) -1.9(11) no
C(9) C(10) C(11) C(12) -3.3(12) no
C(13) N(1) Ta(1) C(25) -34.1(4) no
C(13) N(1) Ta(1) C(26) 15.2(7) no
C(13) N(1) Ta(1) C(27) 78.3(4) no
C(13) C(14) C(15) C(16) -1.2(8) no
C(13) C(18) C(17) C(16) 1.7(8) no
C(14) C(13) C(18) C(17) -2.1(8) no
C(14) C(15) C(16) C(17) 0.8(9) no
C(15) C(14) C(13) C(18) 1.9(8) no
C(15) C(16) C(17) C(18) -1.0(9) no
C(19) N(2) Ta(1) C(25) -5.7(5) no
C(19) N(2) Ta(1) C(26) -85.1(4) no
C(19) N(2) Ta(1) C(27) -159.8(4) no
C(19) C(20) C(21) C(22) 0.0(9) no
C(19) C(24) C(23) C(22) 1.4(9) no
C(20) C(19) C(24) C(23) 0.8(8) no
C(20) C(21) C(22) C(23) 2.2(11) no
C(21) C(20) C(19) C(24) -1.4(8) no
C(21) C(22) C(23) C(24) -2.9(10) no
C(28) C(29) C(30) C(31) -3.4(15) no
C(28) C(33) C(32) C(31) 1.4(18) no
C(29) C(28) C(33) C(32) -1.5(17) no
C(29) C(30) C(31) C(32) 3.1(15) no
C(30) C(29) C(28) C(33) 2.4(15) no
C(30) C(31) C(32) C(33) -2.2(17) no
