#------------------------------------------------------------------------------
#$Date: 2025-08-21 12:25:49 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301846 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006982.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_7006982
loop_
_publ_author_name
'Friesen, Dawn M.'
'Bowles, Owen J.'
'McDonald, Robert'
'Rosenberg, Lisa'
_publ_section_title
;
 Tuning "kappticity" of tripodal ligands.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2671
_journal_page_last               2682
_journal_paper_doi               10.1039/b516127d
_journal_year                    2006
_chemical_formula_moiety         'C44 H51 P3 Si3'
_chemical_formula_sum            'C44 H51 P3 Si3'
_chemical_formula_weight         757.03
_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           'manual editing of SHELXL template'
_cell_angle_alpha                104.2431(15)
_cell_angle_beta                 100.4996(14)
_cell_angle_gamma                95.9048(14)
_cell_formula_units_Z            2
_cell_length_a                   12.2968(11)
_cell_length_b                   13.0128(12)
_cell_length_c                   13.7299(12)
_cell_measurement_reflns_used    6375
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.348
_cell_measurement_theta_min      2.523
_cell_volume                     2068.5(3)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0539
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10365
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_T_max  0.9519
_exptl_absorpt_correction_T_min  0.8982
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                5997
_reflns_number_total             8299
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b516127d.txt
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7006982
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
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.17943(5) 0.21433(5) 0.31371(5) 0.02901(15) Uani 1 1 d . . .
P2 P 0.26916(5) 0.31584(5) 0.84358(5) 0.02812(15) Uani 1 1 d . . .
P3 P 0.32258(5) 0.08331(5) 0.68689(5) 0.03067(16) Uani 1 1 d . . .
Si1 Si 0.22292(5) 0.34434(5) 0.46994(5) 0.02633(16) Uani 1 1 d . . .
Si2 Si 0.20495(5) 0.37071(5) 0.69990(5) 0.02619(16) Uani 1 1 d . . .
Si3 Si 0.35334(5) 0.20772(5) 0.59690(5) 0.02575(16) Uani 1 1 d . . .
C1 C 0.22067(17) 0.27232(18) 0.57642(16) 0.0238(5) Uani 1 1 d . . .
C2 C 0.11629(18) 0.18162(19) 0.53802(17) 0.0292(5) Uani 1 1 d . . .
H2A H 0.1123 0.1430 0.5905 0.035 Uiso 1 1 calc R . .
H2B H 0.1232 0.1315 0.4741 0.035 Uiso 1 1 calc R . .
H2C H 0.0481 0.2136 0.5254 0.035 Uiso 1 1 calc R . .
C3 C 0.3619(2) 0.4257(2) 0.48155(19) 0.0358(6) Uani 1 1 d . . .
H3A H 0.4203 0.3800 0.4840 0.043 Uiso 1 1 calc R . .
H3B H 0.3785 0.4848 0.5447 0.043 Uiso 1 1 calc R . .
H3C H 0.3595 0.4550 0.4220 0.043 Uiso 1 1 calc R . .
C4 C 0.1161(2) 0.4366(2) 0.46675(19) 0.0400(6) Uani 1 1 d . . .
H4A H 0.0420 0.3968 0.4608 0.048 Uiso 1 1 calc R . .
H4B H 0.1153 0.4661 0.4075 0.048 Uiso 1 1 calc R . .
H4C H 0.1349 0.4954 0.5302 0.048 Uiso 1 1 calc R . .
C5 C 0.2963(2) 0.5029(2) 0.72781(19) 0.0346(6) Uani 1 1 d . . .
H5A H 0.3743 0.4917 0.7306 0.042 Uiso 1 1 calc R . .
H5B H 0.2898 0.5488 0.7941 0.042 Uiso 1 1 calc R . .
H5C H 0.2727 0.5376 0.6734 0.042 Uiso 1 1 calc R . .
C6 C 0.0583(2) 0.4017(2) 0.69620(19) 0.0387(6) Uani 1 1 d . . .
H6A H 0.0063 0.3348 0.6818 0.046 Uiso 1 1 calc R . .
H6B H 0.0376 0.4375 0.6420 0.046 Uiso 1 1 calc R . .
H6C H 0.0547 0.4489 0.7628 0.046 Uiso 1 1 calc R . .
C7 C 0.3881(2) 0.1390(2) 0.47235(18) 0.0344(6) Uani 1 1 d . . .
H7A H 0.3237 0.0863 0.4299 0.041 Uiso 1 1 calc R . .
H7B H 0.4527 0.1025 0.4861 0.041 Uiso 1 1 calc R . .
H7C H 0.4060 0.1923 0.4358 0.041 Uiso 1 1 calc R . .
C8 C 0.47828(19) 0.3081(2) 0.67434(18) 0.0337(6) Uani 1 1 d . . .
H8A H 0.4624 0.3454 0.7402 0.040 Uiso 1 1 calc R . .
H8B H 0.4951 0.3603 0.6364 0.040 Uiso 1 1 calc R . .
H8C H 0.5428 0.2711 0.6869 0.040 Uiso 1 1 calc R . .
C11 C 0.28558(19) 0.2589(2) 0.24802(17) 0.0288(5) Uani 1 1 d . . .
C12 C 0.3553(2) 0.1860(2) 0.21601(18) 0.0363(6) Uani 1 1 d . . .
H12 H 0.3454 0.1172 0.2281 0.044 Uiso 1 1 calc R . .
C13 C 0.4388(2) 0.2112(2) 0.1670(2) 0.0438(7) Uani 1 1 d . . .
H13 H 0.4861 0.1603 0.1466 0.053 Uiso 1 1 calc R . .
C14 C 0.4536(2) 0.3096(2) 0.1475(2) 0.0427(7) Uani 1 1 d . . .
H14 H 0.5101 0.3265 0.1127 0.051 Uiso 1 1 calc R . .
C15 C 0.3860(2) 0.3837(2) 0.17883(18) 0.0395(6) Uani 1 1 d . . .
H15 H 0.3966 0.4522 0.1661 0.047 Uiso 1 1 calc R . .
C16 C 0.3025(2) 0.3590(2) 0.22891(17) 0.0334(6) Uani 1 1 d . . .
H16 H 0.2566 0.4108 0.2504 0.040 Uiso 1 1 calc R . .
C21 C 0.0476(2) 0.2448(2) 0.24754(18) 0.0324(6) Uani 1 1 d . . .
C22 C 0.0346(2) 0.2753(2) 0.15684(19) 0.0407(6) Uani 1 1 d . . .
H22 H 0.0985 0.2890 0.1294 0.049 Uiso 1 1 calc R . .
C23 C -0.0697(2) 0.2860(3) 0.1052(2) 0.0506(8) Uani 1 1 d . . .
H23 H -0.0768 0.3063 0.0428 0.061 Uiso 1 1 calc R . .
C24 C -0.1627(2) 0.2674(3) 0.1442(2) 0.0511(8) Uani 1 1 d . . .
H24 H -0.2340 0.2764 0.1098 0.061 Uiso 1 1 calc R . .
C25 C -0.1520(2) 0.2357(3) 0.2335(2) 0.0573(9) Uani 1 1 d . . .
H25 H -0.2163 0.2217 0.2602 0.069 Uiso 1 1 calc R . .
C26 C -0.0478(2) 0.2239(3) 0.2848(2) 0.0479(7) Uani 1 1 d . . .
H26 H -0.0416 0.2014 0.3461 0.058 Uiso 1 1 calc R . .
C31 C 0.1643(2) 0.21182(19) 0.85659(17) 0.0301(5) Uani 1 1 d . . .
C32 C 0.1947(2) 0.1691(2) 0.9394(2) 0.0409(6) Uani 1 1 d . . .
H32 H 0.2625 0.1997 0.9884 0.049 Uiso 1 1 calc R . .
C33 C 0.1282(3) 0.0833(3) 0.9515(2) 0.0570(8) Uani 1 1 d . . .
H33 H 0.1498 0.0559 1.0090 0.068 Uiso 1 1 calc R . .
C34 C 0.0305(3) 0.0372(3) 0.8804(3) 0.0613(9) Uani 1 1 d . . .
H34 H -0.0144 -0.0233 0.8876 0.074 Uiso 1 1 calc R . .
C35 C -0.0020(3) 0.0791(3) 0.7988(2) 0.0545(8) Uani 1 1 d . . .
H35 H -0.0702 0.0484 0.7503 0.065 Uiso 1 1 calc R . .
C36 C 0.0646(2) 0.1661(2) 0.7870(2) 0.0410(6) Uani 1 1 d . . .
H36 H 0.0414 0.1946 0.7305 0.049 Uiso 1 1 calc R . .
C41 C 0.2524(2) 0.4330(2) 0.94325(17) 0.0299(5) Uani 1 1 d . . .
C42 C 0.1599(2) 0.4387(2) 0.98895(18) 0.0347(6) Uani 1 1 d . . .
H42 H 0.0987 0.3815 0.9651 0.042 Uiso 1 1 calc R . .
C43 C 0.1562(3) 0.5269(2) 1.0690(2) 0.0485(7) Uani 1 1 d . . .
H43 H 0.0932 0.5289 1.1001 0.058 Uiso 1 1 calc R . .
C44 C 0.2428(3) 0.6110(2) 1.1032(2) 0.0551(8) Uani 1 1 d . . .
H44 H 0.2396 0.6710 1.1578 0.066 Uiso 1 1 calc R . .
C45 C 0.3339(3) 0.6088(2) 1.0589(2) 0.0517(8) Uani 1 1 d . . .
H45 H 0.3929 0.6681 1.0815 0.062 Uiso 1 1 calc R . .
C46 C 0.3404(2) 0.5193(2) 0.98017(19) 0.0413(7) Uani 1 1 d . . .
H46 H 0.4051 0.5172 0.9515 0.050 Uiso 1 1 calc R . .
C51 C 0.4638(2) 0.0910(2) 0.76431(18) 0.0327(6) Uani 1 1 d . . .
C52 C 0.5606(2) 0.0893(2) 0.72432(19) 0.0354(6) Uani 1 1 d . . .
H52 H 0.5554 0.0839 0.6533 0.043 Uiso 1 1 calc R . .
C53 C 0.6639(2) 0.0953(2) 0.7872(2) 0.0427(7) Uani 1 1 d . . .
H53 H 0.7290 0.0952 0.7592 0.051 Uiso 1 1 calc R . .
C54 C 0.6733(2) 0.1016(2) 0.8900(2) 0.0481(7) Uani 1 1 d . . .
H54 H 0.7445 0.1054 0.9327 0.058 Uiso 1 1 calc R . .
C55 C 0.5788(3) 0.1023(2) 0.9305(2) 0.0479(7) Uani 1 1 d . . .
H55 H 0.5847 0.1060 1.0013 0.057 Uiso 1 1 calc R . .
C56 C 0.4749(2) 0.0977(2) 0.86850(19) 0.0423(7) Uani 1 1 d . . .
H56 H 0.4105 0.0991 0.8975 0.051 Uiso 1 1 calc R . .
C61 C 0.30498(19) -0.0491(2) 0.59412(19) 0.0316(5) Uani 1 1 d . . .
C62 C 0.2273(2) -0.0772(2) 0.5005(2) 0.0463(7) Uani 1 1 d . . .
H62 H 0.1877 -0.0240 0.4811 0.056 Uiso 1 1 calc R . .
C63 C 0.2061(3) -0.1796(3) 0.4354(3) 0.0555(8) Uani 1 1 d . . .
H63 H 0.1542 -0.1953 0.3714 0.067 Uiso 1 1 calc R . .
C64 C 0.2604(3) -0.2596(2) 0.4630(3) 0.0554(8) Uani 1 1 d . . .
H64 H 0.2455 -0.3305 0.4187 0.066 Uiso 1 1 calc R . .
C65 C 0.3361(2) -0.2349(2) 0.5556(3) 0.0554(8) Uani 1 1 d . . .
H65 H 0.3736 -0.2891 0.5757 0.066 Uiso 1 1 calc R . .
C66 C 0.3579(2) -0.1315(2) 0.6197(2) 0.0413(6) Uani 1 1 d . . .
H66 H 0.4106 -0.1162 0.6832 0.050 Uiso 1 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21 P1 C11 104.64(11) . . ?
C21 P1 Si1 103.48(8) . . ?
C11 P1 Si1 101.75(8) . . ?
C31 P2 C41 101.34(11) . . ?
C31 P2 Si2 110.01(8) . . ?
C41 P2 Si2 99.37(8) . . ?
C61 P3 C51 101.32(11) . . ?
C61 P3 Si3 106.05(8) . . ?
C51 P3 Si3 101.72(9) . . ?
C4 Si1 C3 107.11(13) . . ?
C4 Si1 C1 112.36(11) . . ?
C3 Si1 C1 113.51(11) . . ?
C4 Si1 P1 107.47(9) . . ?
C3 Si1 P1 108.59(8) . . ?
C1 Si1 P1 107.60(7) . . ?
C5 Si2 C6 105.82(12) . . ?
C5 Si2 C1 112.21(11) . . ?
C6 Si2 C1 113.37(10) . . ?
C5 Si2 P2 101.70(8) . . ?
C6 Si2 P2 110.69(9) . . ?
C1 Si2 P2 112.26(7) . . ?
C7 Si3 C8 107.72(11) . . ?
C7 Si3 C1 112.09(10) . . ?
C8 Si3 C1 112.19(11) . . ?
C7 Si3 P3 109.15(9) . . ?
C8 Si3 P3 107.82(9) . . ?
C1 Si3 P3 107.77(7) . . ?
C2 C1 Si2 109.00(14) . . ?
C2 C1 Si3 108.79(15) . . ?
Si2 C1 Si3 112.09(11) . . ?
C2 C1 Si1 107.10(14) . . ?
Si2 C1 Si1 110.03(11) . . ?
Si3 C1 Si1 109.69(11) . . ?
C12 C11 C16 117.7(2) . . ?
C12 C11 P1 116.46(19) . . ?
C16 C11 P1 125.84(19) . . ?
C13 C12 C11 121.5(3) . . ?
C14 C13 C12 120.2(3) . . ?
C13 C14 C15 119.6(2) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C11 120.6(2) . . ?
C22 C21 C26 117.9(2) . . ?
C22 C21 P1 124.31(19) . . ?
C26 C21 P1 117.4(2) . . ?
C21 C22 C23 121.3(3) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 119.5(3) . . ?
C24 C25 C26 120.5(3) . . ?
C25 C26 C21 120.7(3) . . ?
C36 C31 C32 118.1(2) . . ?
C36 C31 P2 125.9(2) . . ?
C32 C31 P2 115.70(19) . . ?
C33 C32 C31 121.2(3) . . ?
C34 C33 C32 120.1(3) . . ?
C33 C34 C35 119.7(3) . . ?
C34 C35 C36 120.2(3) . . ?
C31 C36 C35 120.7(3) . . ?
C42 C41 C46 117.7(2) . . ?
C42 C41 P2 123.91(19) . . ?
C46 C41 P2 118.3(2) . . ?
C43 C42 C41 120.9(3) . . ?
C44 C43 C42 120.4(3) . . ?
C45 C44 C43 120.2(3) . . ?
C44 C45 C46 120.1(3) . . ?
C41 C46 C45 120.7(3) . . ?
C56 C51 C52 117.9(2) . . ?
C56 C51 P3 118.2(2) . . ?
C52 C51 P3 123.86(19) . . ?
C53 C52 C51 120.6(2) . . ?
C54 C53 C52 120.7(3) . . ?
C53 C54 C55 119.5(3) . . ?
C54 C55 C56 120.3(3) . . ?
C55 C56 C51 120.9(3) . . ?
C66 C61 C62 116.1(2) . . ?
C66 C61 P3 121.2(2) . . ?
C62 C61 P3 122.1(2) . . ?
C63 C62 C61 122.3(3) . . ?
C62 C63 C64 120.2(3) . . ?
C65 C64 C63 119.0(3) . . ?
C64 C65 C66 120.4(3) . . ?
C65 C66 C61 122.1(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
P1 C21 1.840(2) . ?
P1 C11 1.840(2) . ?
P1 Si1 2.3151(9) . ?
P2 C31 1.836(2) . ?
P2 C41 1.839(2) . ?
P2 Si2 2.2948(9) . ?
P3 C61 1.839(3) . ?
P3 C51 1.842(2) . ?
P3 Si3 2.3063(9) . ?
Si1 C4 1.871(3) . ?
Si1 C3 1.874(3) . ?
Si1 C1 1.923(2) . ?
Si2 C5 1.868(3) . ?
Si2 C6 1.882(2) . ?
Si2 C1 1.911(2) . ?
Si3 C7 1.870(2) . ?
Si3 C8 1.872(2) . ?
Si3 C1 1.918(2) . ?
C1 C2 1.567(3) . ?
C11 C12 1.389(3) . ?
C11 C16 1.393(3) . ?
C12 C13 1.380(4) . ?
C13 C14 1.372(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.389(4) . ?
C21 C22 1.384(3) . ?
C21 C26 1.391(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.373(4) . ?
C24 C25 1.375(4) . ?
C25 C26 1.388(4) . ?
C31 C36 1.384(3) . ?
C31 C32 1.393(4) . ?
C32 C33 1.377(4) . ?
C33 C34 1.376(5) . ?
C34 C35 1.377(5) . ?
C35 C36 1.387(4) . ?
C41 C42 1.395(3) . ?
C41 C46 1.399(3) . ?
C42 C43 1.392(4) . ?
C43 C44 1.370(4) . ?
C44 C45 1.369(5) . ?
C45 C46 1.400(4) . ?
C51 C56 1.392(3) . ?
C51 C52 1.399(3) . ?
C52 C53 1.382(4) . ?
C53 C54 1.376(4) . ?
C54 C55 1.377(4) . ?
C55 C56 1.386(4) . ?
C61 C66 1.394(4) . ?
C61 C62 1.395(4) . ?
C62 C63 1.378(4) . ?
C63 C64 1.385(5) . ?
C64 C65 1.376(5) . ?
C65 C66 1.383(4) . ?
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
C21 P1 Si1 C4 -4.27(13) . . . . ?
C11 P1 Si1 C4 104.11(12) . . . . ?
C21 P1 Si1 C3 -119.81(12) . . . . ?
C11 P1 Si1 C3 -11.44(12) . . . . ?
C21 P1 Si1 C1 116.95(11) . . . . ?
C11 P1 Si1 C1 -134.68(10) . . . . ?
C31 P2 Si2 C5 160.82(11) . . . . ?
C41 P2 Si2 C5 55.03(12) . . . . ?
C31 P2 Si2 C6 48.75(13) . . . . ?
C41 P2 Si2 C6 -57.05(12) . . . . ?
C31 P2 Si2 C1 -79.04(11) . . . . ?
C41 P2 Si2 C1 175.16(11) . . . . ?
C61 P3 Si3 C7 -14.73(12) . . . . ?
C51 P3 Si3 C7 90.83(12) . . . . ?
C61 P3 Si3 C8 -131.47(11) . . . . ?
C51 P3 Si3 C8 -25.91(12) . . . . ?
C61 P3 Si3 C1 107.22(11) . . . . ?
C51 P3 Si3 C1 -147.21(10) . . . . ?
C5 Si2 C1 C2 -160.77(15) . . . . ?
C6 Si2 C1 C2 -40.95(19) . . . . ?
P2 Si2 C1 C2 85.41(15) . . . . ?
C5 Si2 C1 Si3 78.74(14) . . . . ?
C6 Si2 C1 Si3 -161.43(12) . . . . ?
P2 Si2 C1 Si3 -35.08(13) . . . . ?
C5 Si2 C1 Si1 -43.60(14) . . . . ?
C6 Si2 C1 Si1 76.22(14) . . . . ?
P2 Si2 C1 Si1 -157.42(7) . . . . ?
C7 Si3 C1 C2 73.61(17) . . . . ?
C8 Si3 C1 C2 -165.04(14) . . . . ?
P3 Si3 C1 C2 -46.50(15) . . . . ?
C7 Si3 C1 Si2 -165.78(12) . . . . ?
C8 Si3 C1 Si2 -44.43(15) . . . . ?
P3 Si3 C1 Si2 74.11(11) . . . . ?
C7 Si3 C1 Si1 -43.24(15) . . . . ?
C8 Si3 C1 Si1 78.11(13) . . . . ?
P3 Si3 C1 Si1 -163.36(8) . . . . ?
C4 Si1 C1 C2 76.03(17) . . . . ?
C3 Si1 C1 C2 -162.24(15) . . . . ?
P1 Si1 C1 C2 -42.07(15) . . . . ?
C4 Si1 C1 Si2 -42.32(15) . . . . ?
C3 Si1 C1 Si2 79.41(14) . . . . ?
P1 Si1 C1 Si2 -160.41(8) . . . . ?
C4 Si1 C1 Si3 -166.07(12) . . . . ?
C3 Si1 C1 Si3 -44.34(15) . . . . ?
P1 Si1 C1 Si3 75.84(10) . . . . ?
C21 P1 C11 C12 -130.27(19) . . . . ?
Si1 P1 C11 C12 122.24(17) . . . . ?
C21 P1 C11 C16 50.5(2) . . . . ?
Si1 P1 C11 C16 -57.0(2) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
P1 C11 C12 C13 -179.3(2) . . . . ?
C11 C12 C13 C14 -0.8(4) . . . . ?
C12 C13 C14 C15 1.1(4) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C11 -0.2(4) . . . . ?
C12 C11 C16 C15 0.5(3) . . . . ?
P1 C11 C16 C15 179.71(18) . . . . ?
C11 P1 C21 C22 10.8(3) . . . . ?
Si1 P1 C21 C22 117.0(2) . . . . ?
C11 P1 C21 C26 -177.0(2) . . . . ?
Si1 P1 C21 C26 -70.8(2) . . . . ?
C26 C21 C22 C23 0.8(4) . . . . ?
P1 C21 C22 C23 173.1(2) . . . . ?
C21 C22 C23 C24 0.6(5) . . . . ?
C22 C23 C24 C25 -1.5(5) . . . . ?
C23 C24 C25 C26 0.9(5) . . . . ?
C24 C25 C26 C21 0.5(5) . . . . ?
C22 C21 C26 C25 -1.4(4) . . . . ?
P1 C21 C26 C25 -174.2(2) . . . . ?
C41 P2 C31 C36 109.1(2) . . . . ?
Si2 P2 C31 C36 4.6(2) . . . . ?
C41 P2 C31 C32 -77.5(2) . . . . ?
Si2 P2 C31 C32 178.03(17) . . . . ?
C36 C31 C32 C33 0.5(4) . . . . ?
P2 C31 C32 C33 -173.4(2) . . . . ?
C31 C32 C33 C34 0.9(5) . . . . ?
C32 C33 C34 C35 -1.8(5) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C32 C31 C36 C35 -1.0(4) . . . . ?
P2 C31 C36 C35 172.2(2) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?
C31 P2 C41 C42 -16.2(2) . . . . ?
Si2 P2 C41 C42 96.6(2) . . . . ?
C31 P2 C41 C46 159.82(19) . . . . ?
Si2 P2 C41 C46 -87.42(18) . . . . ?
C46 C41 C42 C43 -0.5(4) . . . . ?
P2 C41 C42 C43 175.5(2) . . . . ?
C41 C42 C43 C44 1.2(4) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C43 C44 C45 C46 -1.7(4) . . . . ?
C42 C41 C46 C45 -1.3(4) . . . . ?
P2 C41 C46 C45 -177.5(2) . . . . ?
C44 C45 C46 C41 2.4(4) . . . . ?
C61 P3 C51 C56 -117.3(2) . . . . ?
Si3 P3 C51 C56 133.43(19) . . . . ?
C61 P3 C51 C52 61.9(2) . . . . ?
Si3 P3 C51 C52 -47.4(2) . . . . ?
C56 C51 C52 C53 -0.8(4) . . . . ?
P3 C51 C52 C53 -180.0(2) . . . . ?
C51 C52 C53 C54 1.0(4) . . . . ?
C52 C53 C54 C55 -0.3(4) . . . . ?
C53 C54 C55 C56 -0.5(4) . . . . ?
C54 C55 C56 C51 0.7(4) . . . . ?
C52 C51 C56 C55 -0.1(4) . . . . ?
P3 C51 C56 C55 179.2(2) . . . . ?
C51 P3 C61 C66 29.3(2) . . . . ?
Si3 P3 C61 C66 135.18(19) . . . . ?
C51 P3 C61 C62 -159.4(2) . . . . ?
Si3 P3 C61 C62 -53.6(2) . . . . ?
C66 C61 C62 C63 -1.8(4) . . . . ?
P3 C61 C62 C63 -173.5(2) . . . . ?
C61 C62 C63 C64 1.8(5) . . . . ?
C62 C63 C64 C65 -0.6(5) . . . . ?
C63 C64 C65 C66 -0.3(5) . . . . ?
C64 C65 C66 C61 0.1(5) . . . . ?
C62 C61 C66 C65 0.9(4) . . . . ?
P3 C61 C66 C65 172.6(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21144508
2 PubChem 102386725
