#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:40:20 +0300 (Fri, 06 May 2016) $
#$Revision: 182630 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/24/1542406.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_1542406
loop_
_publ_author_name
'Gregson, Matthew'
'Lu, Erli'
'Tuna, Floriana'
'McInnes, Eric J. L.'
'Hennig, Christoph'
'Scheinost, Andreas C.'
'McMaster, Jonathan'
'Lewis, William'
'Blake, Alexander J.'
'Kerridge, Andrew'
'Liddle, Stephen T.'
_publ_section_title
;
 Emergence of comparable covalency in isostructural cerium(iv)-- and
 uranium(iv)--carbon multiple bonds
;
_journal_issue                   5
_journal_name_full               'Chem. Sci.'
_journal_page_first              3286
_journal_paper_doi               10.1039/C6SC00278A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C55 H72 N2 O2 P2 Si2 Th, C7 H8'
_chemical_formula_sum            'C62 H80 N2 O2 P2 Si2 Th'
_chemical_formula_weight         1235.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc10j07s
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_audit_update_record
;
2013-05-13 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.1242(17)
_cell_length_b                   16.7581(14)
_cell_length_c                   18.8909(19)
_cell_measurement_reflns_used    17305
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.16
_cell_volume                     6054.3(10)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    ' ? '
_computing_publication_material
'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    ' ? '
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43205
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.597
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.423
_refine_diff_density_min         -2.996
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0240P)²+17.6723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0850
_reflns_number_gt                5470
_reflns_number_total             7245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc00278a2.cif
_cod_data_source_block           therli
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1542406--1542407.cif.
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               1542406
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.297260(9) 0.2500 0.470359(11) 0.01695(7) Uani 1 2 d SU . .
O2 O 0.3193(2) 0.2500 0.5849(2) 0.0220(9) Uani 1 2 d SU . .
P1 P 0.16712(5) 0.34323(6) 0.42047(5) 0.0175(2) Uani 1 1 d . . .
Si1 Si 0.26392(6) 0.46778(7) 0.49281(7) 0.0240(3) Uani 1 1 d . . .
C28 C 0.08546(19) 0.3545(2) 0.4690(3) 0.0224(8) Uani 1 1 d . . .
C30 C -0.0407(2) 0.3592(3) 0.4694(3) 0.0347(11) Uani 1 1 d . . .
H30 H -0.0828 0.3597 0.4449 0.042 Uiso 1 1 calc R . .
C7 C 0.4123(3) 0.2500 0.6688(4) 0.0277(14) Uani 1 2 d S . .
C32 C 0.0218(2) 0.3638(3) 0.5785(3) 0.0385(12) Uani 1 1 d . . .
H32 H 0.0217 0.3669 0.6277 0.046 Uiso 1 1 calc R . .
C3 C 0.2903(4) 0.2500 0.7080(3) 0.0292(14) Uani 1 2 d S . .
C4 C 0.3148(4) 0.2500 0.7773(4) 0.0381(17) Uani 1 2 d S . .
H4 H 0.2826 0.2500 0.8142 0.046 Uiso 1 2 calc SR . .
C33 C 0.0853(2) 0.3589(3) 0.5421(2) 0.0297(10) Uani 1 1 d . . .
H33 H 0.1273 0.3587 0.5669 0.036 Uiso 1 1 calc R . .
C31 C -0.0407(2) 0.3641(3) 0.5419(3) 0.0361(12) Uani 1 1 d . . .
H31 H -0.0828 0.3676 0.5663 0.043 Uiso 1 1 calc R . .
C29 C 0.0214(2) 0.3537(3) 0.4327(3) 0.0276(10) Uani 1 1 d . . .
H29 H 0.0209 0.3494 0.3836 0.033 Uiso 1 1 calc R . .
C2 C 0.3394(3) 0.2500 0.6526(3) 0.0203(12) Uani 1 2 d SU . .
C5 C 0.3850(4) 0.2500 0.7934(4) 0.0428(19) Uani 1 2 d S . .
H5 H 0.3998 0.2500 0.8403 0.051 Uiso 1 2 calc SR . .
C6 C 0.4325(4) 0.2500 0.7393(4) 0.0385(18) Uani 1 2 d S . .
H6 H 0.4800 0.2500 0.7502 0.046 Uiso 1 2 calc SR . .
C38 C 0.7041(4) 0.2500 0.3641(4) 0.0413(17) Uani 1 2 d S . .
H38 H 0.6909 0.2500 0.3167 0.050 Uiso 1 2 calc SR . .
C37 C 0.7741(4) 0.2500 0.3815(4) 0.0343(16) Uani 1 2 d S . .
C36 C 0.7917(4) 0.2500 0.4527(4) 0.0363(16) Uani 1 2 d S . .
H36 H 0.8386 0.2500 0.4657 0.044 Uiso 1 2 calc SR . .
C34 C 0.6717(5) 0.2500 0.4865(5) 0.061(3) Uani 1 2 d S . .
H34 H 0.6377 0.2500 0.5217 0.073 Uiso 1 2 calc SR . .
C39 C 0.6526(4) 0.2500 0.4165(5) 0.056(2) Uani 1 2 d S . .
H39 H 0.6056 0.2500 0.4040 0.067 Uiso 1 2 calc SR . .
O1 O 0.38373(19) 0.2500 0.3946(2) 0.0220(9) Uani 1 2 d S . .
C12 C 0.4358(3) 0.2500 0.3447(3) 0.0200(12) Uani 1 2 d S . .
C13 C 0.4621(2) 0.1770(3) 0.3194(2) 0.0235(9) Uani 1 1 d . . .
C16 C 0.4337(2) 0.0969(3) 0.3443(3) 0.0317(11) Uani 1 1 d . . .
H16 H 0.3900 0.1068 0.3699 0.038 Uiso 1 1 calc R . .
C14 C 0.5183(2) 0.1788(3) 0.2721(2) 0.0285(10) Uani 1 1 d . . .
H14 H 0.5374 0.1311 0.2560 0.034 Uiso 1 1 calc R . .
C10 C 0.2124(3) 0.2500 0.6934(4) 0.0378(17) Uani 1 2 d S . .
H10 H 0.2062 0.2500 0.6419 0.045 Uiso 1 2 calc SR . .
C15 C 0.5459(3) 0.2500 0.2489(4) 0.0313(14) Uani 1 2 d S . .
H15 H 0.5833 0.2500 0.2174 0.038 Uiso 1 2 calc SR . .
C18 C 0.4174(3) 0.0408(3) 0.2824(3) 0.0549(16) Uani 1 1 d . . .
H18A H 0.3831 0.0650 0.2521 0.082 Uiso 1 1 calc R . .
H18B H 0.3996 -0.0088 0.3003 0.082 Uiso 1 1 calc R . .
H18C H 0.4594 0.0310 0.2558 0.082 Uiso 1 1 calc R . .
C8 C 0.4665(3) 0.2500 0.6102(4) 0.0405(18) Uani 1 2 d S . .
H8 H 0.4417 0.2500 0.5648 0.049 Uiso 1 2 calc SR . .
C17 C 0.4851(3) 0.0581(4) 0.3959(3) 0.0532(16) Uani 1 1 d . . .
H17A H 0.5268 0.0429 0.3710 0.080 Uiso 1 1 calc R . .
H17B H 0.4640 0.0116 0.4165 0.080 Uiso 1 1 calc R . .
H17C H 0.4968 0.0954 0.4326 0.080 Uiso 1 1 calc R . .
N1 N 0.23366(15) 0.3746(2) 0.46763(18) 0.0189(7) Uani 1 1 d . . .
C1 C 0.1878(3) 0.2500 0.3972(3) 0.0193(12) Uani 1 2 d S . .
C19 C 0.3500(2) 0.4466(3) 0.5371(3) 0.0325(10) Uani 1 1 d . . .
H19A H 0.3423 0.4137 0.5780 0.049 Uiso 1 1 calc R . .
H19B H 0.3713 0.4959 0.5513 0.049 Uiso 1 1 calc R . .
H19C H 0.3802 0.4192 0.5046 0.049 Uiso 1 1 calc R . .
C22 C 0.1566(2) 0.4102(3) 0.3457(2) 0.0241(9) Uani 1 1 d . . .
C20 C 0.2035(3) 0.5177(3) 0.5563(3) 0.0371(11) Uani 1 1 d . . .
H20A H 0.1575 0.5201 0.5362 0.056 Uiso 1 1 calc R . .
H20B H 0.2199 0.5707 0.5658 0.056 Uiso 1 1 calc R . .
H20C H 0.2021 0.4878 0.5996 0.056 Uiso 1 1 calc R . .
C23 C 0.1954(2) 0.3957(3) 0.2849(2) 0.0344(11) Uani 1 1 d . . .
H23 H 0.2226 0.3499 0.2815 0.041 Uiso 1 1 calc R . .
C21 C 0.2792(2) 0.5374(3) 0.4175(3) 0.0333(11) Uani 1 1 d . . .
H21A H 0.3020 0.5093 0.3796 0.050 Uiso 1 1 calc R . .
H21B H 0.3083 0.5807 0.4329 0.050 Uiso 1 1 calc R . .
H21C H 0.2353 0.5579 0.4011 0.050 Uiso 1 1 calc R . .
C27 C 0.1154(2) 0.4794(3) 0.3491(3) 0.0302(10) Uani 1 1 d . . .
H27 H 0.0890 0.4897 0.3894 0.036 Uiso 1 1 calc R . .
C26 C 0.1140(3) 0.5319(3) 0.2933(3) 0.0405(13) Uani 1 1 d . . .
H26 H 0.0862 0.5773 0.2960 0.049 Uiso 1 1 calc R . .
C25 C 0.1527(3) 0.5185(3) 0.2342(3) 0.0487(15) Uani 1 1 d . . .
H25 H 0.1520 0.5550 0.1971 0.058 Uiso 1 1 calc R . .
C35 C 0.7413(5) 0.2500 0.5043(5) 0.050(2) Uani 1 2 d S . .
H35 H 0.7543 0.2500 0.5517 0.059 Uiso 1 2 calc SR . .
C40 C 0.8295(4) 0.2500 0.3255(4) 0.060(3) Uani 1 2 d S . .
H40A H 0.8116 0.2749 0.2834 0.089 Uiso 0.50 1 calc PR A -1
H40B H 0.8428 0.1960 0.3150 0.089 Uiso 0.50 1 calc PR A -1
H40C H 0.8695 0.2791 0.3421 0.089 Uiso 0.50 1 calc PR A -1
C11 C 0.1769(3) 0.1746(4) 0.7222(4) 0.0630(18) Uani 1 1 d . . .
H11A H 0.1987 0.1283 0.7020 0.095 Uiso 1 1 calc R . .
H11B H 0.1282 0.1753 0.7098 0.095 Uiso 1 1 calc R . .
H11C H 0.1816 0.1732 0.7728 0.095 Uiso 1 1 calc R . .
C24 C 0.1936(3) 0.4496(4) 0.2294(3) 0.0489(15) Uani 1 1 d . . .
H24 H 0.2196 0.4399 0.1887 0.059 Uiso 1 1 calc R . .
C9 C 0.5119(3) 0.1755(3) 0.6129(4) 0.0635(19) Uani 1 1 d . . .
H9A H 0.5420 0.1780 0.6535 0.095 Uiso 1 1 calc R . .
H9B H 0.5397 0.1723 0.5707 0.095 Uiso 1 1 calc R . .
H9C H 0.4826 0.1291 0.6163 0.095 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201306984 2013
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
O1 Th1 O2 119.86(15) . .
O1 Th1 N1 111.50(9) . 8_565
O2 Th1 N1 96.73(10) . 8_565
O1 Th1 N1 111.50(9) . .
O2 Th1 N1 96.73(10) . .
N1 Th1 N1 119.50(15) 8_565 .
O1 Th1 C1 105.69(16) . .
O2 Th1 C1 134.45(16) . .
N1 Th1 C1 64.42(9) 8_565 .
N1 Th1 C1 64.42(9) . .
C2 O2 Th1 174.3(4) . .
N1 P1 C1 105.0(2) . .
N1 P1 C22 108.10(18) . .
C1 P1 C22 113.6(2) . .
N1 P1 C28 111.02(19) . .
C1 P1 C28 115.6(2) . .
C22 P1 C28 103.5(2) . .
N1 Si1 C20 112.0(2) . .
N1 Si1 C21 114.0(2) . .
C20 Si1 C21 108.0(2) . .
N1 Si1 C19 104.12(19) . .
C20 Si1 C19 109.9(2) . .
C21 Si1 C19 108.7(2) . .
C33 C28 C29 119.2(4) . .
C33 C28 P1 120.7(3) . .
C29 C28 P1 120.0(4) . .
C31 C30 C29 120.5(4) . .
C31 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
C6 C7 C2 118.6(6) . .
C6 C7 C8 120.7(6) . .
C2 C7 C8 120.7(6) . .
C31 C32 C33 120.3(5) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C4 C3 C2 118.4(6) . .
C4 C3 C10 120.2(6) . .
C2 C3 C10 121.4(6) . .
C5 C4 C3 122.5(7) . .
C5 C4 H4 118.7 . .
C3 C4 H4 118.7 . .
C28 C33 C32 119.7(4) . .
C28 C33 H33 120.1 . .
C32 C33 H33 120.1 . .
C30 C31 C32 119.9(4) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C30 C29 C28 120.3(5) . .
C30 C29 H29 119.9 . .
C28 C29 H29 119.9 . .
O2 C2 C3 121.4(5) . .
O2 C2 C7 119.1(5) . .
C3 C2 C7 119.5(6) . .
C6 C5 C4 118.9(7) . .
C6 C5 H5 120.6 . .
C4 C5 H5 120.6 . .
C5 C6 C7 122.1(6) . .
C5 C6 H6 118.9 . .
C7 C6 H6 118.9 . .
C37 C38 C39 121.1(7) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C38 C37 C36 117.8(7) . .
C38 C37 C40 121.3(7) . .
C36 C37 C40 120.9(7) . .
C35 C36 C37 121.2(7) . .
C35 C36 H36 119.4 . .
C37 C36 H36 119.4 . .
C35 C34 C39 119.5(8) . .
C35 C34 H34 120.2 . .
C39 C34 H34 120.2 . .
C34 C39 C38 119.8(8) . .
C34 C39 H39 120.1 . .
C38 C39 H39 120.1 . .
C12 O1 Th1 177.5(4) . .
O1 C12 C13 119.6(3) . .
O1 C12 C13 119.6(3) . 8_565
C13 C12 C13 120.9(5) . 8_565
C14 C13 C12 118.3(4) . .
C14 C13 C16 119.3(4) . .
C12 C13 C16 122.3(4) . .
C13 C16 C17 110.1(4) . .
C13 C16 C18 112.2(4) . .
C17 C16 C18 110.8(5) . .
C13 C16 H16 107.9 . .
C17 C16 H16 107.9 . .
C18 C16 H16 107.9 . .
C15 C14 C13 121.1(5) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C3 C10 C11 111.7(4) . .
C3 C10 C11 111.7(4) . 8_565
C11 C10 C11 110.9(7) . 8_565
C3 C10 H10 107.4 . .
C11 C10 H10 107.4 . .
C11 C10 H10 107.4 8_565 .
C14 C15 C14 120.3(6) . 8_565
C14 C15 H15 119.9 . .
C14 C15 H15 119.9 8_565 .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C7 C8 C9 111.4(5) . .
C7 C8 C9 111.4(5) . 8_565
C9 C8 C9 110.4(6) . 8_565
C7 C8 H8 107.9 . .
C9 C8 H8 107.9 . .
C9 C8 H8 107.9 8_565 .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
P1 N1 Si1 134.2(2) . .
P1 N1 Th1 97.22(15) . .
Si1 N1 Th1 127.23(16) . .
P1 C1 P1 138.6(4) . 8_565
P1 C1 Th1 93.02(19) . .
P1 C1 Th1 93.02(19) 8_565 .
Si1 C19 H19A 109.5 . .
Si1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
Si1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C23 C22 C27 118.8(4) . .
C23 C22 P1 118.5(4) . .
C27 C22 P1 122.5(3) . .
Si1 C20 H20A 109.5 . .
Si1 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
Si1 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C24 C23 C22 120.0(5) . .
C24 C23 H23 120.0 . .
C22 C23 H23 120.0 . .
Si1 C21 H21A 109.5 . .
Si1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
Si1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C26 C27 C22 120.4(5) . .
C26 C27 H27 119.8 . .
C22 C27 H27 119.8 . .
C25 C26 C27 121.0(5) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C25 C24 119.6(5) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C36 C35 C34 120.6(8) . .
C36 C35 H35 119.7 . .
C34 C35 H35 119.7 . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C23 C24 C25 120.2(5) . .
C23 C24 H24 119.9 . .
C25 C24 H24 119.9 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Th1 O1 2.187(4) .
Th1 O2 2.205(4) .
Th1 N1 2.416(3) 8_565
Th1 N1 2.416(3) .
Th1 C1 2.508(5) .
O2 C2 1.335(7) .
P1 N1 1.640(3) .
P1 C1 1.670(2) .
P1 C22 1.814(4) .
P1 C28 1.821(4) .
Si1 N1 1.733(4) .
Si1 C20 1.863(5) .
Si1 C21 1.863(5) .
Si1 C19 1.880(4) .
C28 C33 1.382(6) .
C28 C29 1.404(6) .
C30 C31 1.371(7) .
C30 C29 1.378(6) .
C30 H30 0.9300 .
C7 C6 1.387(9) .
C7 C2 1.427(8) .
C7 C8 1.518(10) .
C32 C31 1.382(7) .
C32 C33 1.399(6) .
C32 H32 0.9300 .
C3 C4 1.391(9) .
C3 C2 1.407(9) .
C3 C10 1.515(9) .
C4 C5 1.375(11) .
C4 H4 0.9300 .
C33 H33 0.9300 .
C31 H31 0.9300 .
C29 H29 0.9300 .
C5 C6 1.368(11) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C38 C37 1.379(9) .
C38 C39 1.396(11) .
C38 H38 0.9300 .
C37 C36 1.387(10) .
C37 C40 1.497(10) .
C36 C35 1.371(11) .
C36 H36 0.9300 .
C34 C35 1.373(13) .
C34 C39 1.371(13) .
C34 H34 0.9300 .
C39 H39 0.9300 .
O1 C12 1.370(6) .
C12 C13 1.406(5) .
C12 C13 1.406(5) 8_565
C13 C14 1.399(6) .
C13 C16 1.523(6) .
C16 C17 1.530(7) .
C16 C18 1.534(7) .
C16 H16 0.9800 .
C14 C15 1.376(6) .
C14 H14 0.9300 .
C10 C11 1.533(7) .
C10 C11 1.533(7) 8_565
C10 H10 0.9800 .
C15 C14 1.376(6) 8_565
C15 H15 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C8 C9 1.521(7) .
C8 C9 1.521(7) 8_565
C8 H8 0.9800 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C1 P1 1.670(2) 8_565
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C22 C23 1.388(6) .
C22 C27 1.403(6) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C23 C24 1.384(7) .
C23 H23 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C27 C26 1.374(7) .
C27 H27 0.9300 .
C26 C25 1.356(8) .
C26 H26 0.9300 .
C25 C24 1.398(8) .
C25 H25 0.9300 .
C35 H35 0.9300 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C24 H24 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
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
O1 Th1 O2 C2 0.000(9) . .
N1 Th1 O2 C2 119.56(8) 8_565 .
N1 Th1 O2 C2 -119.56(8) . .
C1 Th1 O2 C2 180.000(9) . .
N1 P1 C28 C33 -22.6(4) . .
C1 P1 C28 C33 96.9(4) . .
C22 P1 C28 C33 -138.3(4) . .
N1 P1 C28 C29 161.5(3) . .
C1 P1 C28 C29 -79.1(4) . .
C22 P1 C28 C29 45.7(4) . .
C2 C3 C4 C5 0.000(2) . .
C10 C3 C4 C5 180.000(2) . .
C29 C28 C33 C32 -1.0(7) . .
P1 C28 C33 C32 -177.0(4) . .
C31 C32 C33 C28 0.1(8) . .
C29 C30 C31 C32 0.3(7) . .
C33 C32 C31 C30 0.3(8) . .
C31 C30 C29 C28 -1.2(7) . .
C33 C28 C29 C30 1.6(7) . .
P1 C28 C29 C30 177.6(3) . .
Th1 O2 C2 C3 180.000(8) . .
Th1 O2 C2 C7 0.000(9) . .
C4 C3 C2 O2 180.000(1) . .
C10 C3 C2 O2 0.000(1) . .
C4 C3 C2 C7 0.000(2) . .
C10 C3 C2 C7 180.000(1) . .
C6 C7 C2 O2 180.000(1) . .
C8 C7 C2 O2 0.000(1) . .
C6 C7 C2 C3 0.000(2) . .
C8 C7 C2 C3 180.000(1) . .
C3 C4 C5 C6 0.000(2) . .
C4 C5 C6 C7 0.000(2) . .
C2 C7 C6 C5 0.000(2) . .
C8 C7 C6 C5 180.000(2) . .
C39 C38 C37 C36 0.000(1) . .
C39 C38 C37 C40 180.0 . .
C38 C37 C36 C35 0.000(1) . .
C40 C37 C36 C35 180.000(1) . .
C35 C34 C39 C38 0.000(2) . .
C37 C38 C39 C34 0.000(2) . .
O2 Th1 O1 C12 180.000(11) . .
N1 Th1 O1 C12 68.20(10) 8_565 .
N1 Th1 O1 C12 -68.20(10) . .
C1 Th1 O1 C12 0.000(11) . .
Th1 O1 C12 C13 -89.9(4) . .
Th1 O1 C12 C13 89.9(5) . 8_565
O1 C12 C13 C14 -175.9(4) . .
C13 C12 C13 C14 4.2(8) 8_565 .
O1 C12 C13 C16 1.3(7) . .
C13 C12 C13 C16 -178.5(3) 8_565 .
C14 C13 C16 C17 72.6(5) . .
C12 C13 C16 C17 -104.6(5) . .
C14 C13 C16 C18 -51.3(6) . .
C12 C13 C16 C18 131.5(5) . .
C12 C13 C14 C15 -2.0(7) . .
C16 C13 C14 C15 -179.3(5) . .
C4 C3 C10 C11 -62.5(4) . .
C2 C3 C10 C11 117.5(4) . .
C4 C3 C10 C11 62.5(4) . 8_565
C2 C3 C10 C11 -117.5(4) . 8_565
C13 C14 C15 C14 -0.1(10) . 8_565
C6 C7 C8 C9 61.8(5) . .
C2 C7 C8 C9 -118.2(5) . .
C6 C7 C8 C9 -61.8(5) . 8_565
C2 C7 C8 C9 118.2(5) . 8_565
C1 P1 N1 Si1 161.4(3) . .
C22 P1 N1 Si1 39.8(3) . .
C28 P1 N1 Si1 -73.0(3) . .
C1 P1 N1 Th1 -5.5(2) . .
C22 P1 N1 Th1 -126.98(17) . .
C28 P1 N1 Th1 120.17(17) . .
C20 Si1 N1 P1 68.0(3) . .
C21 Si1 N1 P1 -54.9(3) . .
C19 Si1 N1 P1 -173.2(3) . .
C20 Si1 N1 Th1 -128.5(2) . .
C21 Si1 N1 Th1 108.6(2) . .
C19 Si1 N1 Th1 -9.8(3) . .
O1 Th1 N1 P1 101.57(16) . .
O2 Th1 N1 P1 -132.61(15) . .
N1 Th1 N1 P1 -30.9(3) 8_565 .
C1 Th1 N1 P1 3.89(16) . .
O1 Th1 N1 Si1 -66.6(2) . .
O2 Th1 N1 Si1 59.3(2) . .
N1 Th1 N1 Si1 160.93(10) 8_565 .
C1 Th1 N1 Si1 -164.2(3) . .
N1 P1 C1 P1 103.2(5) . 8_565
C22 P1 C1 P1 -138.9(5) . 8_565
C28 P1 C1 P1 -19.5(6) . 8_565
N1 P1 C1 Th1 5.2(2) . .
C22 P1 C1 Th1 123.10(18) . .
C28 P1 C1 Th1 -117.5(2) . .
O1 Th1 C1 P1 -110.51(19) . .
O2 Th1 C1 P1 69.49(19) . .
N1 Th1 C1 P1 142.8(3) 8_565 .
N1 Th1 C1 P1 -3.79(15) . .
O1 Th1 C1 P1 110.51(19) . 8_565
O2 Th1 C1 P1 -69.49(19) . 8_565
N1 Th1 C1 P1 3.79(15) 8_565 8_565
N1 Th1 C1 P1 -142.8(3) . 8_565
N1 P1 C22 C23 86.1(4) . .
C1 P1 C22 C23 -30.0(4) . .
C28 P1 C22 C23 -156.1(4) . .
N1 P1 C22 C27 -88.5(4) . .
C1 P1 C22 C27 155.4(4) . .
C28 P1 C22 C27 29.3(4) . .
C27 C22 C23 C24 0.7(7) . .
P1 C22 C23 C24 -174.1(4) . .
C23 C22 C27 C26 -0.4(6) . .
P1 C22 C27 C26 174.2(3) . .
C22 C27 C26 C25 -0.6(7) . .
C27 C26 C25 C24 1.3(8) . .
C37 C36 C35 C34 0.000(2) . .
C39 C34 C35 C36 0.000(2) . .
C22 C23 C24 C25 -0.1(8) . .
C26 C25 C24 C23 -0.9(8) . .
