#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006666.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_7006666
loop_
_publ_author_name
'Mullins, Sarah M.'
'Bergman, Robert G.'
'Arnold, John'
_publ_section_title
;
 Olefination and group transfer reactions of an electron deficient
 tantalum methylidene complex.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              203
_journal_page_last               212
_journal_paper_doi               10.1039/b512741f
_journal_year                    2006
_chemical_formula_moiety         'C30 H46 N4 S Si4 Ta '
_chemical_formula_sum            'C30 H46 N4 S Si4 Ta'
_chemical_formula_weight         788.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Wed Sep 28 16:46:04 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 103.423(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9195(3)
_cell_length_b                   18.8911(4)
_cell_length_c                   16.7243(2)
_cell_measurement_reflns_used    5016
_cell_measurement_temperature    168.2
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1.5
_cell_volume                     3970.29(13)
_computing_cell_refinement       'Bruker-AXS SAINT v6.40'
_computing_data_collection       'Bruker-AXS SMART v5.054'
_computing_data_reduction        'Bruker-AXS SAINT v6.40'
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9490
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.960
_exptl_absorpt_correction_T_max  0.820
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needlelike
_exptl_crystal_F_000             1596.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.676
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2689
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.0025
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0438
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                2689
_reflns_number_total             3257
_reflns_threshold_expression     F²>3.0σ(F²)
_cod_data_source_file            b512741f.txt
_cod_data_source_block           Ta_Me_thioformaldehyde
_cod_original_cell_volume        3970.3(1)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C30 H46 N4 S Si4 Ta '
_cod_database_code               7006666
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ta1 Ta 0.0000 0.24411(2) 0.2500 0.0441(1) Uani 1.00 d S . .
S1 S -0.0097(4) 0.3618(2) 0.2149(2) 0.085(1) Uani 0.50 d P . .
Si1 Si 0.2545(1) 0.26321(9) 0.1978(1) 0.0560(5) Uani 1.00 d . . .
Si2 Si 0.0725(1) 0.09097(10) 0.3997(1) 0.0619(5) Uani 1.00 d . . .
N1 N 0.1562(3) 0.2177(2) 0.2364(3) 0.043(1) Uani 1.00 d . . .
N2 N 0.0857(3) 0.1510(2) 0.3222(3) 0.044(1) Uani 1.00 d . . .
C1 C 0.1709(4) 0.1657(3) 0.2940(3) 0.043(2) Uani 1.00 d . . .
C2 C 0.2757(4) 0.1292(3) 0.3238(3) 0.048(2) Uani 1.00 d . . .
C3 C 0.3000(5) 0.0666(3) 0.2891(4) 0.082(2) Uani 1.00 d . . .
C4 C 0.3963(5) 0.0332(3) 0.3192(5) 0.085(2) Uani 1.00 d . . .
C5 C 0.4719(4) 0.0605(3) 0.3835(4) 0.058(2) Uani 1.00 d . . .
C6 C 0.4467(4) 0.1226(3) 0.4180(3) 0.059(2) Uani 1.00 d . . .
C7 C 0.3506(4) 0.1569(3) 0.3883(3) 0.051(2) Uani 1.00 d . . .
C8 C 0.5762(5) 0.0235(4) 0.4182(4) 0.081(3) Uani 1.00 d . . .
C9 C 0.3248(6) 0.3278(4) 0.2741(5) 0.097(3) Uani 1.00 d . . .
C10 C 0.3536(5) 0.2025(4) 0.1698(5) 0.086(3) Uani 1.00 d . . .
C11 C 0.1904(5) 0.3128(5) 0.1039(5) 0.096(3) Uani 1.00 d . . .
C12 C 0.151(1) 0.1305(9) 0.5046(10) 0.089(4) Uiso 0.50 d P . .
C13 C 0.155(1) 0.0055(10) 0.395(1) 0.106(5) Uiso 0.50 d P . .
C14 C -0.063(1) 0.0739(8) 0.3924(9) 0.079(4) Uiso 0.50 d P . .
C15 C 0.177(1) 0.0845(7) 0.4919(8) 0.064(3) Uiso 0.50 d P . .
C16 C 0.034(1) -0.0010(9) 0.350(1) 0.095(5) Uiso 0.50 d P . .
C17 C -0.062(1) 0.1177(7) 0.4325(8) 0.074(4) Uiso 0.50 d P . .
C18 C 0.066(1) 0.3033(9) 0.359(1) 0.067(5) Uiso 0.50 d P . .
C19 C -0.053(1) 0.2880(8) 0.1191(10) 0.059(4) Uiso 0.50 d P . .
H1 H 0.2500 0.0464 0.2441 0.0983 Uiso 1.00 calc . . .
H2 H 0.4107 -0.0099 0.2947 0.1016 Uiso 1.00 calc . . .
H3 H 0.4966 0.1425 0.4633 0.0704 Uiso 1.00 calc . . .
H4 H 0.3364 0.2000 0.4129 0.0618 Uiso 1.00 calc . . .
H5 H 0.6254 0.0562 0.4492 0.0971 Uiso 1.00 calc . . .
H6 H 0.6038 0.0053 0.3744 0.0971 Uiso 1.00 calc . . .
H7 H 0.5650 -0.0143 0.4527 0.0971 Uiso 1.00 calc . . .
H8 H 0.3586 0.3037 0.3231 0.1165 Uiso 1.00 calc . . .
H9 H 0.3768 0.3519 0.2525 0.1165 Uiso 1.00 calc . . .
H10 H 0.2752 0.3610 0.2860 0.1165 Uiso 1.00 calc . . .
H11 H 0.3887 0.1765 0.2169 0.1037 Uiso 1.00 calc . . .
H12 H 0.3184 0.1707 0.1284 0.1037 Uiso 1.00 calc . . .
H13 H 0.4044 0.2293 0.1497 0.1037 Uiso 1.00 calc . . .
H14 H 0.2433 0.3366 0.0830 0.1150 Uiso 1.00 calc . . .
H15 H 0.1530 0.2807 0.0636 0.1150 Uiso 1.00 calc . . .
H16 H 0.1420 0.3464 0.1168 0.1150 Uiso 1.00 calc . . .
H17 H 0.0886 0.2716 0.4042 0.0805 Uiso 0.50 calc P . .
H18 H 0.1244 0.3303 0.3517 0.0805 Uiso 0.50 calc P . .
H19 H 0.0128 0.3341 0.3711 0.0805 Uiso 0.50 calc P . .
H20 H -0.0081 0.2817 0.0817 0.0709 Uiso 0.50 calc P . .
H21 H -0.1250 0.2841 0.0904 0.0709 Uiso 0.50 calc P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ta Ta -0.705 6.523
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Si Si 0.082 0.070
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 TA1 S1 28.8(2) . 1_555 2_555 ?
S1 TA1 N1 101.3(2) . . . ?
S1 TA1 N1 104.8(2) . 1_555 2_555 ?
S1 TA1 N2 151.3(2) . . . ?
S1 TA1 N2 128.6(1) . 1_555 2_555 ?
S1 TA1 C18 72.6(5) . . . ?
S1 TA1 C18 44.7(4) . 1_555 2_555 ?
S1 TA1 C19 54.4(4) . . . ?
S1 TA1 C19 83.1(4) . 1_555 2_555 ?
N1 TA1 N1 153.0(2) . 1_555 2_555 ?
N1 TA1 N2 61.4(2) . . . ?
N1 TA1 N2 96.8(2) . 1_555 2_555 ?
N1 TA1 C18 91.0(5) . . . ?
N1 TA1 C18 103.1(5) . 1_555 2_555 ?
N1 TA1 C19 93.5(4) . . . ?
N1 TA1 C19 96.2(4) . 1_555 2_555 ?
N2 TA1 N2 78.5(2) . 1_555 2_555 ?
N2 TA1 C18 84.4(4) . . . ?
N2 TA1 C18 154.8(5) . 1_555 2_555 ?
N2 TA1 C19 142.0(4) . . . ?
N2 TA1 C19 76.9(4) . 1_555 2_555 ?
C18 TA1 C18 117.2(9) . 1_555 2_555 ?
C18 TA1 C19 126.7(6) . . . ?
C18 TA1 C19 12.8(6) . 1_555 2_555 ?
C19 TA1 C19 137.6(8) . 1_555 2_555 ?
TA1 S1 S1 75.6(1) . 1_555 2_555 ?
TA1 S1 C18 62.9(6) . 1_555 2_555 ?
TA1 S1 C19 62.7(4) . . . ?
N1 SI1 C9 110.4(3) . . . ?
N1 SI1 C10 112.7(3) . . . ?
N1 SI1 C11 109.7(3) . . . ?
C9 SI1 C10 108.9(4) . . . ?
C9 SI1 C11 107.7(4) . . . ?
C10 SI1 C11 107.2(4) . . . ?
N2 SI2 C12 107.2(5) . . . ?
N2 SI2 C13 110.8(6) . . . ?
N2 SI2 C14 109.4(5) . . . ?
N2 SI2 C15 119.4(4) . . . ?
N2 SI2 C16 108.8(5) . . . ?
N2 SI2 C17 106.1(4) . . . ?
C12 SI2 C13 100.5(7) . . . ?
C12 SI2 C14 115.6(7) . . . ?
C12 SI2 C15 29.7(5) . . . ?
C12 SI2 C16 138.8(7) . . . ?
C12 SI2 C17 87.8(6) . . . ?
C13 SI2 C14 112.9(7) . . . ?
C13 SI2 C15 70.8(6) . . . ?
C13 SI2 C16 47.7(6) . . . ?
C13 SI2 C17 137.5(7) . . . ?
C14 SI2 C15 125.9(6) . . . ?
C14 SI2 C16 69.6(7) . . . ?
C14 SI2 C17 31.9(5) . . . ?
C15 SI2 C16 111.8(6) . . . ?
C15 SI2 C17 108.1(6) . . . ?
C16 SI2 C17 100.8(6) . . . ?
TA1 N1 SI1 134.2(2) . . . ?
TA1 N1 C1 94.2(3) . . . ?
SI1 N1 C1 127.9(4) . . . ?
TA1 N2 SI2 140.6(2) . . . ?
TA1 N2 C1 89.5(3) . . . ?
SI2 N2 C1 128.9(4) . . . ?
N1 C1 N2 114.4(4) . . . ?
N1 C1 C2 122.4(5) . . . ?
N2 C1 C2 123.2(5) . . . ?
C1 C2 C3 121.9(5) . . . ?
C1 C2 C7 120.2(5) . . . ?
C3 C2 C7 117.8(5) . . . ?
C2 C3 C4 120.6(6) . . . ?
C3 C4 C5 122.1(6) . . . ?
C4 C5 C6 116.9(5) . . . ?
C4 C5 C8 122.4(6) . . . ?
C6 C5 C8 120.7(6) . . . ?
C5 C6 C7 121.8(5) . . . ?
C2 C7 C6 120.8(5) . . . ?
SI2 C12 C15 66(1) . . . ?
SI2 C13 C16 66.0(9) . . . ?
SI2 C14 C17 87(1) . . . ?
SI2 C15 C12 83(1) . . . ?
SI2 C16 C13 66.4(9) . . . ?
SI2 C17 C14 60(1) . . . ?
TA1 C18 S1 72.4(6) . 1_555 2_555 ?
TA1 C18 C19 100(3) . 1_555 2_555 ?
TA1 C19 S1 62.9(4) . . . ?
TA1 C19 C18 67(2) . 1_555 2_555 ?
S1 C19 C18 34(2) . 1_555 2_555 ?
TA1 S1 H19 84.028 . 1_555 2_555 no
C19 S1 H19 26.592 . 1_555 2_555 no
C2 C3 H1 119.682 . . . no
C4 C3 H1 119.685 . . . no
C3 C4 H2 118.960 . . . no
C5 C4 H2 118.965 . . . no
C5 C6 H3 119.110 . . . no
C7 C6 H3 119.108 . . . no
C2 C7 H4 119.585 . . . no
C6 C7 H4 119.585 . . . no
C5 C8 H5 109.468 . . . no
C5 C8 H6 109.474 . . . no
C5 C8 H7 109.473 . . . no
H5 C8 H6 109.469 . . . no
H5 C8 H7 109.468 . . . no
H6 C8 H7 109.476 . . . no
SI1 C9 H8 109.467 . . . no
SI1 C9 H9 109.461 . . . no
SI1 C9 H10 109.464 . . . no
H8 C9 H9 109.479 . . . no
H8 C9 H10 109.483 . . . no
H9 C9 H10 109.473 . . . no
SI1 C10 H11 109.473 . . . no
SI1 C10 H12 109.473 . . . no
SI1 C10 H13 109.472 . . . no
H11 C10 H12 109.471 . . . no
H11 C10 H13 109.470 . . . no
H12 C10 H13 109.468 . . . no
SI1 C11 H14 109.462 . . . no
SI1 C11 H15 109.470 . . . no
SI1 C11 H16 109.462 . . . no
H14 C11 H15 109.480 . . . no
H14 C11 H16 109.470 . . . no
H15 C11 H16 109.482 . . . no
TA1 C18 H17 109.466 . . . no
TA1 C18 H18 109.476 . . . no
TA1 C18 H19 109.472 . . . no
TA1 C18 H21 124.494 . 1_555 2_555 no
H17 C18 H18 109.469 . . . no
H17 C18 H19 109.464 . . . no
H17 C18 H21 29.008 . 1_555 2_555 no
H18 C18 H19 109.481 . . . no
H18 C18 H21 80.657 . 1_555 2_555 no
H19 C18 H21 118.062 . 1_555 2_555 no
TA1 C19 H17 115.735 . 1_555 2_555 no
TA1 C19 H19 97.469 . 1_555 2_555 no
TA1 C19 H20 119.516 . . . no
TA1 C19 H21 119.512 . . . no
S1 C19 H17 147.487 . 1_555 2_555 no
S1 C19 H19 42.688 . 1_555 2_555 no
S1 C19 H20 119.510 . . . no
S1 C19 H21 119.507 . . . no
H20 C19 H21 109.469 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
TA1 S1 2.296(3) . . yes
TA1 S1 2.296(3) . 2_555 yes
TA1 N1 2.141(4) . . yes
TA1 N1 2.141(4) . 2_555 yes
TA1 N2 2.271(4) . . yes
TA1 N2 2.271(4) . 2_555 yes
TA1 C18 2.14(2) . . yes
TA1 C18 2.14(2) . 2_555 yes
TA1 C19 2.29(2) . . yes
TA1 C19 2.29(2) . 2_555 yes
S1 S1 1.143(8) . 2_555 yes
S1 C18 1.70(2) . 2_555 yes
S1 C19 2.10(2) . . yes
SI1 N1 1.774(4) . . yes
SI1 C9 1.845(8) . . yes
SI1 C10 1.859(7) . . yes
SI1 C11 1.851(7) . . yes
SI2 N2 1.760(4) . . yes
SI2 C12 1.96(2) . . yes
SI2 C13 1.94(2) . . yes
SI2 C14 1.76(1) . . yes
SI2 C15 1.81(1) . . yes
SI2 C16 1.94(2) . . yes
SI2 C17 2.01(1) . . yes
N1 C1 1.358(6) . . yes
N2 C1 1.325(6) . . yes
C1 C2 1.497(7) . . yes
C2 C3 1.385(8) . . yes
C2 C7 1.375(7) . . yes
C3 C4 1.381(8) . . yes
C4 C5 1.374(8) . . yes
C5 C6 1.379(8) . . yes
C5 C8 1.508(8) . . yes
C6 C7 1.386(7) . . yes
C12 C15 0.98(2) . . yes
C13 C16 1.57(2) . . yes
C14 C17 1.06(2) . . yes
C18 C19 0.52(2) . 2_555 yes
S1 H19 1.521 . 2_555 no
C3 H1 0.950 . . no
C4 H2 0.950 . . no
C6 H3 0.950 . . no
C7 H4 0.950 . . no
C8 H5 0.950 . . no
C8 H6 0.950 . . no
C8 H7 0.950 . . no
C9 H8 0.950 . . no
C9 H9 0.950 . . no
C9 H10 0.950 . . no
C10 H11 0.950 . . no
C10 H12 0.950 . . no
C10 H13 0.950 . . no
C11 H14 0.950 . . no
C11 H15 0.950 . . no
C11 H16 0.950 . . no
C18 H17 0.950 . . no
C18 H18 0.950 . . no
C18 H19 0.950 . . no
C18 H21 1.061 . 2_555 no
C19 H17 0.617 . 2_555 no
C19 H19 1.004 . 2_555 no
C19 H20 0.950 . . no
C19 H21 0.950 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C6 C10 3.583(9) . 2_655 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
TA1 S1 S1 C18 22(1) 1_555 1_555 2_555 1_555 yes
TA1 S1 S1 C19 8.7(9) 1_555 1_555 2_555 2_555 yes
TA1 S1 C18 C19 -86(4) 1_555 1_555 2_555 1_555 yes
TA1 S1 C19 C18 88(4) 1_555 1_555 1_555 2_555 yes
TA1 S1 S1 C18 22(1) 1_555 2_555 1_555 2_555 yes
TA1 S1 S1 C19 8.7(9) 1_555 2_555 1_555 1_555 yes
TA1 S1 C18 C19 -86(4) 1_555 2_555 1_555 2_555 yes
TA1 S1 C19 C18 88(4) 1_555 2_555 2_555 1_555 yes
TA1 N1 SI1 C9 77.5(4) 1_555 1_555 1_555 1_555 yes
TA1 N1 SI1 C10 -160.4(4) 1_555 1_555 1_555 1_555 yes
TA1 N1 SI1 C11 -41.0(5) 1_555 1_555 1_555 1_555 yes
TA1 N1 C1 N2 7.0(4) 1_555 1_555 1_555 1_555 yes
TA1 N1 C1 C2 -172.0(4) 1_555 1_555 1_555 1_555 yes
TA1 N1 SI1 C9 77.5(4) 1_555 2_555 2_555 2_555 yes
TA1 N1 SI1 C10 -160.4(4) 1_555 2_555 2_555 2_555 yes
TA1 N1 SI1 C11 -41.0(5) 1_555 2_555 2_555 2_555 yes
TA1 N1 C1 N2 7.0(4) 1_555 2_555 2_555 2_555 yes
TA1 N1 C1 C2 -172.0(4) 1_555 2_555 2_555 2_555 yes
TA1 N2 SI2 C12 -93.7(6) 1_555 1_555 1_555 1_555 yes
TA1 N2 SI2 C13 157.5(6) 1_555 1_555 1_555 1_555 yes
TA1 N2 SI2 C14 32.3(7) 1_555 1_555 1_555 1_555 yes
TA1 N2 SI2 C15 -123.4(6) 1_555 1_555 1_555 1_555 yes
TA1 N2 SI2 C16 106.7(6) 1_555 1_555 1_555 1_555 yes
TA1 N2 SI2 C17 -1.1(6) 1_555 1_555 1_555 1_555 yes
TA1 N2 C1 N1 -6.5(4) 1_555 1_555 1_555 1_555 yes
TA1 N2 C1 C2 172.4(4) 1_555 1_555 1_555 1_555 yes
TA1 N2 SI2 C12 -93.7(6) 1_555 2_555 2_555 2_555 yes
TA1 N2 SI2 C13 157.5(6) 1_555 2_555 2_555 2_555 yes
TA1 N2 SI2 C14 32.3(7) 1_555 2_555 2_555 2_555 yes
TA1 N2 SI2 C15 -123.4(6) 1_555 2_555 2_555 2_555 yes
TA1 N2 SI2 C16 106.7(6) 1_555 2_555 2_555 2_555 yes
TA1 N2 SI2 C17 -1.1(6) 1_555 2_555 2_555 2_555 yes
TA1 N2 C1 N1 -6.5(4) 1_555 2_555 2_555 2_555 yes
TA1 N2 C1 C2 172.4(4) 1_555 2_555 2_555 2_555 yes
TA1 C18 S1 S1 -24(1) 1_555 1_555 2_555 1_555 yes
TA1 C18 S1 C19 86(4) 1_555 1_555 2_555 2_555 yes
TA1 C18 C19 S1 -74(3) 1_555 1_555 2_555 2_555 yes
TA1 C18 S1 S1 -24(1) 1_555 2_555 1_555 2_555 yes
TA1 C18 S1 C19 86(4) 1_555 2_555 1_555 1_555 yes
TA1 C18 C19 S1 -74(3) 1_555 2_555 1_555 1_555 yes
TA1 C19 S1 S1 -9(1) 1_555 1_555 1_555 2_555 yes
TA1 C19 S1 C18 -88(4) 1_555 1_555 1_555 2_555 yes
TA1 C19 C18 S1 74(3) 1_555 1_555 2_555 1_555 yes
TA1 C19 S1 S1 -9(1) 1_555 2_555 2_555 1_555 yes
TA1 C19 S1 C18 -88(4) 1_555 2_555 2_555 1_555 yes
TA1 C19 C18 S1 74(3) 1_555 2_555 1_555 2_555 yes
S1 TA1 S1 C18 -162.3(9) 1_555 1_555 2_555 1_555 yes
S1 TA1 S1 C19 -173.4(7) 1_555 1_555 2_555 2_555 yes
S1 TA1 N1 SI1 -7.2(3) 1_555 1_555 1_555 1_555 yes
S1 TA1 N1 C1 151.3(3) 1_555 1_555 1_555 1_555 yes
S1 TA1 N1 SI1 -36.6(4) 1_555 1_555 2_555 2_555 yes
S1 TA1 N1 C1 122.0(3) 1_555 1_555 2_555 2_555 yes
S1 TA1 N2 SI2 114.4(4) 1_555 1_555 1_555 1_555 yes
S1 TA1 N2 C1 -53.5(4) 1_555 1_555 1_555 1_555 yes
S1 TA1 N2 SI2 85.7(4) 1_555 1_555 2_555 2_555 yes
S1 TA1 N2 C1 -82.2(3) 1_555 1_555 2_555 2_555 yes
S1 TA1 C18 C19 144(3) 1_555 1_555 1_555 2_555 yes
S1 TA1 C18 C19 135(3) 1_555 1_555 2_555 1_555 yes
S1 TA1 C19 C18 -37(3) 1_555 1_555 1_555 2_555 yes
S1 TA1 C19 C18 -34(3) 1_555 1_555 2_555 1_555 yes
S1 S1 TA1 N1 86.4(5) 1_555 2_555 1_555 1_555 yes
S1 S1 TA1 N1 -100.4(5) 1_555 2_555 1_555 2_555 yes
S1 S1 TA1 N2 151.4(4) 1_555 2_555 1_555 1_555 yes
S1 S1 TA1 N2 -51.2(6) 1_555 2_555 1_555 2_555 yes
S1 S1 TA1 C18 162.3(9) 1_555 2_555 1_555 1_555 yes
S1 S1 TA1 C18 -12.9(6) 1_555 2_555 1_555 2_555 yes
S1 S1 TA1 C19 -5.4(6) 1_555 2_555 1_555 1_555 yes
S1 S1 TA1 C19 173.4(7) 1_555 2_555 1_555 2_555 yes
S1 S1 C18 C19 -110(4) 1_555 2_555 1_555 2_555 yes
S1 S1 C19 C18 79(5) 1_555 2_555 2_555 1_555 yes
S1 C18 TA1 N1 -92.9(5) 1_555 2_555 1_555 1_555 yes
S1 C18 TA1 N1 110.3(5) 1_555 2_555 1_555 2_555 yes
S1 C18 TA1 N2 -141.5(7) 1_555 2_555 1_555 1_555 yes
S1 C18 TA1 N2 171.4(5) 1_555 2_555 1_555 2_555 yes
S1 C18 TA1 C18 5.1(2) 1_555 2_555 1_555 1_555 yes
S1 C18 TA1 C19 -135(3) 1_555 2_555 1_555 1_555 yes
S1 C18 TA1 C19 15(1) 1_555 2_555 1_555 2_555 yes
S1 C19 TA1 N1 -101.4(3) 1_555 1_555 1_555 1_555 yes
S1 C19 TA1 N1 103.8(3) 1_555 1_555 1_555 2_555 yes
S1 C19 TA1 N2 -146.8(4) 1_555 1_555 1_555 1_555 yes
S1 C19 TA1 N2 162.5(4) 1_555 1_555 1_555 2_555 yes
S1 C19 TA1 C18 -7.6(9) 1_555 1_555 1_555 1_555 yes
S1 C19 TA1 C18 37(3) 1_555 1_555 1_555 2_555 yes
S1 C19 TA1 C19 1.8(2) 1_555 1_555 1_555 2_555 yes
SI1 N1 TA1 N1 158.2(3) 1_555 1_555 1_555 2_555 yes
SI1 N1 TA1 N2 -162.8(4) 1_555 1_555 1_555 1_555 yes
SI1 N1 TA1 N2 124.3(3) 1_555 1_555 1_555 2_555 yes
SI1 N1 TA1 C18 -79.7(6) 1_555 1_555 1_555 1_555 yes
SI1 N1 TA1 C18 38.5(6) 1_555 1_555 1_555 2_555 yes
SI1 N1 TA1 C19 47.2(5) 1_555 1_555 1_555 1_555 yes
SI1 N1 TA1 C19 -91.4(5) 1_555 1_555 1_555 2_555 yes
SI1 N1 C1 N2 167.6(4) 1_555 1_555 1_555 1_555 yes
SI1 N1 C1 C2 -11.4(7) 1_555 1_555 1_555 1_555 yes
SI2 N2 TA1 N1 172.2(4) 1_555 1_555 1_555 1_555 yes
SI2 N2 TA1 N1 -24.5(4) 1_555 1_555 1_555 2_555 yes
SI2 N2 TA1 N2 -83.4(4) 1_555 1_555 1_555 2_555 yes
SI2 N2 TA1 C18 78.0(6) 1_555 1_555 1_555 1_555 yes
SI2 N2 TA1 C18 -131(1) 1_555 1_555 1_555 2_555 yes
SI2 N2 TA1 C19 -133.7(7) 1_555 1_555 1_555 1_555 yes
SI2 N2 TA1 C19 67.5(5) 1_555 1_555 1_555 2_555 yes
SI2 N2 C1 N1 -176.7(4) 1_555 1_555 1_555 1_555 yes
SI2 N2 C1 C2 2.3(7) 1_555 1_555 1_555 1_555 yes
N1 TA1 S1 C18 97.3(7) 1_555 1_555 1_555 2_555 yes
N1 TA1 S1 C19 86.2(5) 1_555 1_555 1_555 1_555 yes
N1 TA1 S1 C18 -75.9(7) 1_555 1_555 2_555 1_555 yes
N1 TA1 S1 C19 -87.0(5) 1_555 1_555 2_555 2_555 yes
N1 TA1 N1 C1 -43.2(3) 1_555 1_555 2_555 2_555 yes
N1 TA1 N2 C1 4.3(3) 1_555 1_555 1_555 1_555 yes
N1 TA1 N2 C1 167.6(3) 1_555 1_555 2_555 2_555 yes
N1 TA1 C18 C19 -114(3) 1_555 1_555 1_555 2_555 yes
N1 TA1 C18 C19 42(3) 1_555 1_555 2_555 1_555 yes
N1 TA1 C19 C18 -138(3) 1_555 1_555 1_555 2_555 yes
N1 TA1 C19 C18 66(3) 1_555 1_555 2_555 1_555 yes
N1 C1 C2 C3 -93.6(7) 1_555 1_555 1_555 1_555 yes
N1 C1 C2 C7 87.5(7) 1_555 1_555 1_555 1_555 yes
N2 TA1 S1 C18 146.5(7) 1_555 1_555 1_555 2_555 yes
N2 TA1 S1 C19 135.4(6) 1_555 1_555 1_555 1_555 yes
N2 TA1 S1 C18 -10.9(7) 1_555 1_555 2_555 1_555 yes
N2 TA1 S1 C19 -22.0(5) 1_555 1_555 2_555 2_555 yes
N2 TA1 N1 C1 -4.2(3) 1_555 1_555 1_555 1_555 yes
N2 TA1 N1 C1 -77.1(3) 1_555 1_555 2_555 2_555 yes
N2 TA1 N2 C1 108.7(3) 1_555 1_555 2_555 2_555 yes
N2 TA1 C18 C19 -53(3) 1_555 1_555 1_555 2_555 yes
N2 TA1 C18 C19 -6(4) 1_555 1_555 2_555 1_555 yes
N2 TA1 C19 C18 175(2) 1_555 1_555 1_555 2_555 yes
N2 TA1 C19 C18 125(3) 1_555 1_555 2_555 1_555 yes
N2 SI2 C12 C15 -119(1) 1_555 1_555 1_555 1_555 yes
N2 SI2 C13 C16 -96.9(9) 1_555 1_555 1_555 1_555 yes
N2 SI2 C14 C17 -89(1) 1_555 1_555 1_555 1_555 yes
N2 SI2 C15 C12 72(1) 1_555 1_555 1_555 1_555 yes
N2 SI2 C16 C13 101.4(9) 1_555 1_555 1_555 1_555 yes
N2 SI2 C17 C14 100(1) 1_555 1_555 1_555 1_555 yes
N2 C1 C2 C3 87.5(8) 1_555 1_555 1_555 1_555 yes
N2 C1 C2 C7 -91.3(7) 1_555 1_555 1_555 1_555 yes
C1 N1 TA1 C18 78.9(5) 1_555 1_555 1_555 1_555 yes
C1 N1 TA1 C18 -162.9(5) 1_555 1_555 1_555 2_555 yes
C1 N1 TA1 C19 -154.3(5) 1_555 1_555 1_555 1_555 yes
C1 N1 TA1 C19 67.1(5) 1_555 1_555 1_555 2_555 yes
C1 N1 SI1 C9 -75.0(5) 1_555 1_555 1_555 1_555 yes
C1 N1 SI1 C10 47.1(5) 1_555 1_555 1_555 1_555 yes
C1 N1 SI1 C11 166.5(5) 1_555 1_555 1_555 1_555 yes
C1 N2 TA1 C18 -89.9(5) 1_555 1_555 1_555 1_555 yes
C1 N2 TA1 C18 60(1) 1_555 1_555 1_555 2_555 yes
C1 N2 TA1 C19 58.4(7) 1_555 1_555 1_555 1_555 yes
C1 N2 TA1 C19 -100.4(5) 1_555 1_555 1_555 2_555 yes
C1 N2 SI2 C12 70.6(7) 1_555 1_555 1_555 1_555 yes
C1 N2 SI2 C13 -38.1(7) 1_555 1_555 1_555 1_555 yes
C1 N2 SI2 C14 -163.3(6) 1_555 1_555 1_555 1_555 yes
C1 N2 SI2 C15 41.0(7) 1_555 1_555 1_555 1_555 yes
C1 N2 SI2 C16 -89.0(7) 1_555 1_555 1_555 1_555 yes
C1 N2 SI2 C17 163.3(6) 1_555 1_555 1_555 1_555 yes
C1 C2 C3 C4 -178.4(7) 1_555 1_555 1_555 1_555 yes
C1 C2 C7 C6 178.2(5) 1_555 1_555 1_555 1_555 yes
C2 C3 C4 C5 0(1) 1_555 1_555 1_555 1_555 yes
C2 C7 C6 C5 1.1(9) 1_555 1_555 1_555 1_555 yes
C3 C2 C7 C6 -0.7(9) 1_555 1_555 1_555 1_555 yes
C3 C4 C5 C6 1(1) 1_555 1_555 1_555 1_555 yes
C3 C4 C5 C8 178.5(7) 1_555 1_555 1_555 1_555 yes
C4 C3 C2 C7 0(1) 1_555 1_555 1_555 1_555 yes
C4 C5 C6 C7 -1.2(9) 1_555 1_555 1_555 1_555 yes
C7 C6 C5 C8 -178.7(6) 1_555 1_555 1_555 1_555 yes
C12 SI2 C13 C16 150.0(9) 1_555 1_555 1_555 1_555 yes
C12 SI2 C14 C17 31(1) 1_555 1_555 1_555 1_555 yes
C12 SI2 C16 C13 -48(1) 1_555 1_555 1_555 1_555 yes
C12 SI2 C17 C14 -151(1) 1_555 1_555 1_555 1_555 yes
C12 C15 SI2 C13 176(1) 1_555 1_555 1_555 1_555 yes
C12 C15 SI2 C14 -79(1) 1_555 1_555 1_555 1_555 yes
C12 C15 SI2 C16 -159(1) 1_555 1_555 1_555 1_555 yes
C12 C15 SI2 C17 -48(1) 1_555 1_555 1_555 1_555 yes
C13 SI2 C12 C15 -3(1) 1_555 1_555 1_555 1_555 yes
C13 SI2 C14 C17 146(1) 1_555 1_555 1_555 1_555 yes
C13 SI2 C17 C14 -48(1) 1_555 1_555 1_555 1_555 yes
C13 C16 SI2 C14 -154(1) 1_555 1_555 1_555 1_555 yes
C13 C16 SI2 C15 -32(1) 1_555 1_555 1_555 1_555 yes
C13 C16 SI2 C17 -147.3(9) 1_555 1_555 1_555 1_555 yes
C14 SI2 C12 C15 118(1) 1_555 1_555 1_555 1_555 yes
C14 SI2 C13 C16 26(1) 1_555 1_555 1_555 1_555 yes
C14 C17 SI2 C15 -129(1) 1_555 1_555 1_555 1_555 yes
C14 C17 SI2 C16 -12(1) 1_555 1_555 1_555 1_555 yes
C15 SI2 C13 C16 148(1) 1_555 1_555 1_555 1_555 yes
C15 SI2 C14 C17 64(1) 1_555 1_555 1_555 1_555 yes
C15 C12 SI2 C16 30(1) 1_555 1_555 1_555 1_555 yes
C15 C12 SI2 C17 134(1) 1_555 1_555 1_555 1_555 yes
C16 SI2 C14 C17 166(1) 1_555 1_555 1_555 1_555 yes
C16 C13 SI2 C17 51(1) 1_555 1_555 1_555 1_555 yes
C18 TA1 S1 C19 173.7(8) 1_555 1_555 1_555 1_555 yes
C18 TA1 S1 C19 -11.1(9) 1_555 1_555 2_555 2_555 yes
C18 TA1 C18 C19 140(3) 1_555 1_555 2_555 1_555 yes
C18 S1 TA1 C19 -167.7(9) 1_555 2_555 1_555 1_555 yes
C18 S1 TA1 C19 11.1(9) 1_555 2_555 1_555 2_555 yes
C18 S1 S1 C18 44(2) 1_555 2_555 1_555 2_555 yes
C18 S1 S1 C19 31(1) 1_555 2_555 1_555 1_555 yes
C18 C19 TA1 C19 -35(3) 1_555 2_555 1_555 1_555 yes
C19 S1 S1 C19 17(1) 1_555 1_555 2_555 2_555 yes
