#------------------------------------------------------------------------------
#$Date: 2019-12-09 10:27:05 +0200 (Mon, 09 Dec 2019) $
#$Revision: 244949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556450.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_1556450
loop_
_publ_author_name
'Marshall, G.'
'Wooles, A.J.'
'Mills, D.P.'
'Lewis, W.'
'Blake, A.J.'
'Liddle, S.T.'
_publ_section_title
;
 Synthesis and Characterisation of Lanthanide N-Trimethylsilyl and
 -Mesityl Functionalised Bis(iminophosphorano)methanides and
 -Methanediides
;
_journal_name_full               Inorganics
_journal_page_first              46
_journal_page_last               69
_journal_paper_doi               10.3390/inorganics1010046
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C35 H47 I2 N2 Nd O P2 Si2, C7 H8'
_chemical_formula_sum            'C42 H55 I2 N2 Nd O P2 Si2'
_chemical_formula_weight         1120.04
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                106.347(5)
_cell_angle_beta                 96.476(4)
_cell_angle_gamma                98.785(4)
_cell_formula_units_Z            2
_cell_length_a                   9.839(2)
_cell_length_b                   12.426(3)
_cell_length_c                   19.947(5)
_cell_measurement_reflns_used    10939
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.22
_cell_volume                     2281.3(9)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20251
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  0.43
_exptl_absorpt_correction_T_min  0.327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1106
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.497
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.305
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         10266
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.305
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0155P)²+6.5922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                9590
_reflns_number_total             10266
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            inorganics-01-00046-s001.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               1556450
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
Nd1 Nd 0.01958(3) 0.14785(2) 0.315310(13) 0.01329(6) Uani 1 1 d . . .
I1 I -0.23755(3) 0.02275(3) 0.197569(18) 0.02216(8) Uani 1 1 d . . .
I2 I 0.18402(3) 0.24979(3) 0.470590(17) 0.01998(8) Uani 1 1 d . . .
P1 P 0.27147(12) 0.22726(10) 0.24262(6) 0.0130(2) Uani 1 1 d . . .
P2 P 0.22913(12) -0.01441(10) 0.27047(6) 0.0128(2) Uani 1 1 d . . .
Si1 Si 0.06461(15) 0.38014(12) 0.23125(8) 0.0194(3) Uani 1 1 d . . .
Si2 Si 0.00266(14) -0.12092(12) 0.34226(8) 0.0167(3) Uani 1 1 d . . .
O1 O -0.1515(3) 0.2579(3) 0.37173(19) 0.0189(7) Uani 1 1 d . . .
N1 N 0.1196(4) 0.2616(3) 0.2476(2) 0.0163(8) Uani 1 1 d . . .
N2 N 0.0837(4) -0.0316(3) 0.2996(2) 0.0156(8) Uani 1 1 d . . .
C1 C 0.2889(5) 0.1307(4) 0.2890(3) 0.0144(9) Uani 1 1 d . . .
H1 H 0.3604 0.1633 0.3329 0.017 Uiso 1 1 calc R . .
C2 C 0.2975(5) 0.1718(4) 0.1519(3) 0.0146(9) Uani 1 1 d . . .
C3 C 0.1854(6) 0.1378(4) 0.0961(3) 0.0198(10) Uani 1 1 d . . .
H3 H 0.0934 0.1424 0.1053 0.024 Uiso 1 1 calc R . .
C4 C 0.2093(6) 0.0974(5) 0.0274(3) 0.0249(11) Uani 1 1 d . . .
H4 H 0.1329 0.0731 -0.0106 0.030 Uiso 1 1 calc R . .
C5 C 0.3423(6) 0.0919(5) 0.0131(3) 0.0254(12) Uani 1 1 d . . .
H5 H 0.3573 0.0660 -0.0345 0.030 Uiso 1 1 calc R . .
C6 C 0.4545(6) 0.1241(4) 0.0682(3) 0.0222(11) Uani 1 1 d . . .
H6 H 0.5463 0.1207 0.0583 0.027 Uiso 1 1 calc R . .
C7 C 0.4321(5) 0.1613(4) 0.1377(3) 0.0176(10) Uani 1 1 d . . .
H7 H 0.5078 0.1796 0.1756 0.021 Uiso 1 1 calc R . .
C8 C 0.4110(5) 0.3518(4) 0.2842(3) 0.0157(9) Uani 1 1 d . . .
C9 C 0.4905(5) 0.4043(4) 0.2441(3) 0.0168(10) Uani 1 1 d . . .
H9 H 0.4728 0.3749 0.1939 0.020 Uiso 1 1 calc R . .
C10 C 0.5960(5) 0.4999(4) 0.2776(3) 0.0204(10) Uani 1 1 d . . .
H10 H 0.6495 0.5356 0.2502 0.025 Uiso 1 1 calc R . .
C11 C 0.6223(5) 0.5423(4) 0.3508(3) 0.0189(10) Uani 1 1 d . . .
H11 H 0.6961 0.6054 0.3738 0.023 Uiso 1 1 calc R . .
C12 C 0.5398(5) 0.4919(4) 0.3904(3) 0.0205(10) Uani 1 1 d . . .
H12 H 0.5556 0.5230 0.4406 0.025 Uiso 1 1 calc R . .
C13 C 0.4358(5) 0.3976(4) 0.3579(3) 0.0184(10) Uani 1 1 d . . .
H13 H 0.3809 0.3638 0.3855 0.022 Uiso 1 1 calc R . .
C14 C 0.3538(5) -0.0789(4) 0.3119(3) 0.0147(9) Uani 1 1 d . . .
C15 C 0.3563(6) -0.1935(4) 0.2825(3) 0.0221(11) Uani 1 1 d . . .
H15 H 0.3008 -0.2355 0.2380 0.027 Uiso 1 1 calc R . .
C16 C 0.4400(6) -0.2470(5) 0.3182(3) 0.0249(11) Uani 1 1 d . . .
H16 H 0.4418 -0.3255 0.2977 0.030 Uiso 1 1 calc R . .
C17 C 0.5204(5) -0.1874(5) 0.3830(3) 0.0235(11) Uani 1 1 d . . .
H17 H 0.5759 -0.2250 0.4075 0.028 Uiso 1 1 calc R . .
C18 C 0.5198(5) -0.0721(5) 0.4121(3) 0.0209(11) Uani 1 1 d . . .
H18 H 0.5768 -0.0302 0.4563 0.025 Uiso 1 1 calc R . .
C19 C 0.4375(5) -0.0181(4) 0.3776(3) 0.0177(10) Uani 1 1 d . . .
H19 H 0.4370 0.0607 0.3981 0.021 Uiso 1 1 calc R . .
C20 C 0.2086(5) -0.0880(4) 0.1772(3) 0.0159(9) Uani 1 1 d . . .
C21 C 0.0756(5) -0.1382(4) 0.1379(3) 0.0203(10) Uani 1 1 d . . .
H21 H -0.0046 -0.1329 0.1602 0.024 Uiso 1 1 calc R . .
C22 C 0.0618(6) -0.1960(5) 0.0661(3) 0.0246(11) Uani 1 1 d . . .
H22 H -0.0281 -0.2309 0.0393 0.030 Uiso 1 1 calc R . .
C23 C 0.1785(6) -0.2030(5) 0.0333(3) 0.0254(12) Uani 1 1 d . . .
H23 H 0.1683 -0.2414 -0.0160 0.031 Uiso 1 1 calc R . .
C24 C 0.3105(6) -0.1538(4) 0.0726(3) 0.0239(11) Uani 1 1 d . . .
H24 H 0.3903 -0.1598 0.0501 0.029 Uiso 1 1 calc R . .
C25 C 0.3267(5) -0.0963(4) 0.1442(3) 0.0194(10) Uani 1 1 d . . .
H25 H 0.4172 -0.0626 0.1707 0.023 Uiso 1 1 calc R . .
C26 C 0.1229(7) 0.5055(5) 0.3124(3) 0.0328(14) Uani 1 1 d . . .
H26A H 0.0886 0.4867 0.3527 0.049 Uiso 1 1 calc R . .
H26B H 0.0857 0.5710 0.3052 0.049 Uiso 1 1 calc R . .
H26C H 0.2250 0.5248 0.3219 0.049 Uiso 1 1 calc R . .
C27 C -0.1294(5) 0.3488(5) 0.2096(3) 0.0296(13) Uani 1 1 d . . .
H27A H -0.1599 0.2819 0.1676 0.044 Uiso 1 1 calc R . .
H27B H -0.1616 0.4149 0.2003 0.044 Uiso 1 1 calc R . .
H27C H -0.1688 0.3333 0.2497 0.044 Uiso 1 1 calc R . .
C28 C 0.1368(6) 0.4190(5) 0.1569(3) 0.0296(13) Uani 1 1 d . . .
H28A H 0.2386 0.4286 0.1655 0.044 Uiso 1 1 calc R . .
H28B H 0.1109 0.4906 0.1537 0.044 Uiso 1 1 calc R . .
H28C H 0.0988 0.3581 0.1124 0.044 Uiso 1 1 calc R . .
C29 C -0.1279(5) -0.0433(5) 0.3856(3) 0.0252(12) Uani 1 1 d . . .
H29A H -0.0809 0.0330 0.4160 0.038 Uiso 1 1 calc R . .
H29B H -0.1727 -0.0860 0.4143 0.038 Uiso 1 1 calc R . .
H29C H -0.1986 -0.0362 0.3492 0.038 Uiso 1 1 calc R . .
C30 C -0.0895(6) -0.2604(5) 0.2792(3) 0.0292(13) Uani 1 1 d . . .
H30A H -0.1668 -0.2484 0.2484 0.044 Uiso 1 1 calc R . .
H30B H -0.1259 -0.3109 0.3056 0.044 Uiso 1 1 calc R . .
H30C H -0.0243 -0.2955 0.2503 0.044 Uiso 1 1 calc R . .
C31 C 0.1244(5) -0.1447(5) 0.4133(3) 0.0228(11) Uani 1 1 d . . .
H31A H 0.1907 -0.1896 0.3918 0.034 Uiso 1 1 calc R . .
H31B H 0.0710 -0.1862 0.4400 0.034 Uiso 1 1 calc R . .
H31C H 0.1754 -0.0708 0.4453 0.034 Uiso 1 1 calc R . .
C32 C -0.2992(5) 0.2163(5) 0.3710(3) 0.0237(11) Uani 1 1 d . . .
H32A H -0.3224 0.1318 0.3536 0.028 Uiso 1 1 calc R . .
H32B H -0.3589 0.2470 0.3404 0.028 Uiso 1 1 calc R . .
C33 C -0.3185(6) 0.2606(5) 0.4482(3) 0.0260(12) Uani 1 1 d . . .
H33A H -0.3090 0.2024 0.4727 0.031 Uiso 1 1 calc R . .
H33B H -0.4110 0.2817 0.4516 0.031 Uiso 1 1 calc R . .
C34 C -0.2007(6) 0.3666(5) 0.4801(3) 0.0270(12) Uani 1 1 d . . .
H34A H -0.2396 0.4362 0.4980 0.032 Uiso 1 1 calc R . .
H34B H -0.1380 0.3571 0.5196 0.032 Uiso 1 1 calc R . .
C35 C -0.1225(6) 0.3745(4) 0.4193(3) 0.0235(11) Uani 1 1 d . . .
H35A H -0.1574 0.4271 0.3954 0.028 Uiso 1 1 calc R . .
H35B H -0.0212 0.4017 0.4366 0.028 Uiso 1 1 calc R . .
C36 C -0.1539(7) 0.5238(6) 0.0554(4) 0.0469(18) Uani 1 1 d . . .
H36A H -0.1346 0.4532 0.0639 0.070 Uiso 1 1 calc R . .
H36B H -0.0792 0.5880 0.0829 0.070 Uiso 1 1 calc R . .
H36C H -0.1587 0.5160 0.0049 0.070 Uiso 1 1 calc R . .
C37 C -0.2905(6) 0.5455(5) 0.0777(3) 0.0310(13) Uani 1 1 d . . .
C38 C -0.4021(6) 0.4541(5) 0.0675(3) 0.0289(12) Uani 1 1 d . . .
H38 H -0.3889 0.3780 0.0486 0.035 Uiso 1 1 calc R . .
C39 C -0.5319(7) 0.4729(5) 0.0844(3) 0.0304(13) Uani 1 1 d . . .
H39 H -0.6068 0.4103 0.0762 0.037 Uiso 1 1 calc R . .
C40 C -0.5506(7) 0.5839(5) 0.1133(3) 0.0328(13) Uani 1 1 d . . .
H40 H -0.6384 0.5979 0.1254 0.039 Uiso 1 1 calc R . .
C41 C -0.4407(6) 0.6743(5) 0.1245(3) 0.0327(13) Uani 1 1 d . . .
H41 H -0.4531 0.7502 0.1451 0.039 Uiso 1 1 calc R . .
C42 C -0.3121(6) 0.6556(5) 0.1060(3) 0.0299(13) Uani 1 1 d . . .
H42 H -0.2387 0.7189 0.1129 0.036 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'
I I -0.4742 1.8119 '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'
Nd Nd -0.1943 3.0179 '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'
P P 0.1023 0.0942 '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'
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
N2 Nd1 N1 116.28(14) . .
N2 Nd1 O1 139.64(13) . .
N1 Nd1 O1 103.50(13) . .
N2 Nd1 C1 62.64(14) . .
N1 Nd1 C1 62.66(14) . .
O1 Nd1 C1 151.54(13) . .
N2 Nd1 I1 87.19(10) . .
N1 Nd1 I1 93.96(10) . .
O1 Nd1 I1 83.43(8) . .
C1 Nd1 I1 120.50(10) . .
N2 Nd1 I2 93.52(10) . .
N1 Nd1 I2 106.92(10) . .
O1 Nd1 I2 80.67(8) . .
C1 Nd1 I2 80.28(10) . .
I1 Nd1 I2 156.167(13) . .
N1 P1 C1 108.4(2) . .
N1 P1 C2 112.1(2) . .
C1 P1 C2 111.9(2) . .
N1 P1 C8 111.0(2) . .
C1 P1 C8 107.1(2) . .
C2 P1 C8 106.2(2) . .
N2 P2 C1 107.8(2) . .
N2 P2 C20 111.3(2) . .
C1 P2 C20 111.6(2) . .
N2 P2 C14 110.2(2) . .
C1 P2 C14 111.1(2) . .
C20 P2 C14 104.9(2) . .
N1 Si1 C28 113.3(2) . .
N1 Si1 C26 108.8(2) . .
C28 Si1 C26 107.7(3) . .
N1 Si1 C27 108.7(2) . .
C28 Si1 C27 108.6(3) . .
C26 Si1 C27 109.6(3) . .
N2 Si2 C30 112.0(2) . .
N2 Si2 C29 104.9(2) . .
C30 Si2 C29 109.1(3) . .
N2 Si2 C31 113.1(2) . .
C30 Si2 C31 109.9(3) . .
C29 Si2 C31 107.7(2) . .
C35 O1 C32 104.5(4) . .
C35 O1 Nd1 127.3(3) . .
C32 O1 Nd1 127.9(3) . .
P1 N1 Si1 127.6(3) . .
P1 N1 Nd1 102.78(19) . .
Si1 N1 Nd1 127.2(2) . .
P2 N2 Si2 136.5(3) . .
P2 N2 Nd1 102.49(19) . .
Si2 N2 Nd1 117.5(2) . .
P1 C1 P2 134.0(3) . .
P1 C1 Nd1 86.11(18) . .
P2 C1 Nd1 84.26(18) . .
P1 C1 H1 112.6 . .
P2 C1 H1 112.6 . .
Nd1 C1 H1 112.6 . .
C3 C2 C7 119.7(4) . .
C3 C2 P1 120.9(4) . .
C7 C2 P1 119.4(4) . .
C4 C3 C2 119.4(5) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C5 C4 C3 120.9(5) . .
C5 C4 H4 119.5 . .
C3 C4 H4 119.5 . .
C4 C5 C6 120.2(5) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C7 C6 C5 119.7(5) . .
C7 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C6 C7 C2 119.9(5) . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C13 C8 C9 119.2(5) . .
C13 C8 P1 118.9(4) . .
C9 C8 P1 121.8(4) . .
C10 C9 C8 120.4(5) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C11 C10 C9 119.8(5) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C10 C11 C12 119.7(5) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 120.8(5) . .
C13 C12 H12 119.6 . .
C11 C12 H12 119.6 . .
C12 C13 C8 120.0(5) . .
C12 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
C15 C14 C19 119.2(5) . .
C15 C14 P2 119.5(4) . .
C19 C14 P2 120.9(4) . .
C14 C15 C16 119.9(5) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.7(5) . .
C17 C16 H16 119.6 . .
C15 C16 H16 119.6 . .
C16 C17 C18 119.5(5) . .
C16 C17 H17 120.2 . .
C18 C17 H17 120.2 . .
C19 C18 C17 120.4(5) . .
C19 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
C18 C19 C14 120.2(5) . .
C18 C19 H19 119.9 . .
C14 C19 H19 119.9 . .
C21 C20 C25 120.1(5) . .
C21 C20 P2 120.2(4) . .
C25 C20 P2 119.7(4) . .
C22 C21 C20 119.5(5) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C23 C22 C21 120.4(5) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 119.9(5) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.6(5) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C20 119.4(5) . .
C24 C25 H25 120.3 . .
C20 C25 H25 120.3 . .
Si1 C26 H26A 109.5 . .
Si1 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
Si1 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Si1 C27 H27A 109.5 . .
Si1 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
Si1 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
Si1 C28 H28A 109.5 . .
Si1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
Si1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
Si2 C29 H29A 109.5 . .
Si2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
Si2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Si2 C30 H30A 109.5 . .
Si2 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
Si2 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
Si2 C31 H31A 109.5 . .
Si2 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
Si2 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O1 C32 C33 104.3(4) . .
O1 C32 H32A 110.9 . .
C33 C32 H32A 110.9 . .
O1 C32 H32B 110.9 . .
C33 C32 H32B 110.9 . .
H32A C32 H32B 108.9 . .
C32 C33 C34 104.0(4) . .
C32 C33 H33A 111.0 . .
C34 C33 H33A 111.0 . .
C32 C33 H33B 111.0 . .
C34 C33 H33B 111.0 . .
H33A C33 H33B 109.0 . .
C35 C34 C33 105.1(4) . .
C35 C34 H34A 110.7 . .
C33 C34 H34A 110.7 . .
C35 C34 H34B 110.7 . .
C33 C34 H34B 110.7 . .
H34A C34 H34B 108.8 . .
O1 C35 C34 104.0(4) . .
O1 C35 H35A 111.0 . .
C34 C35 H35A 111.0 . .
O1 C35 H35B 111.0 . .
C34 C35 H35B 111.0 . .
H35A C35 H35B 109.0 . .
C37 C36 H36A 109.5 . .
C37 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C37 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C42 C37 C38 118.1(6) . .
C42 C37 C36 121.2(6) . .
C38 C37 C36 120.6(6) . .
C39 C38 C37 121.4(5) . .
C39 C38 H38 119.3 . .
C37 C38 H38 119.3 . .
C40 C39 C38 119.4(6) . .
C40 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
C41 C40 C39 119.6(6) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 121.0(6) . .
C40 C41 H41 119.5 . .
C42 C41 H41 119.5 . .
C37 C42 C41 120.5(5) . .
C37 C42 H42 119.8 . .
C41 C42 H42 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 N2 2.356(4) .
Nd1 N1 2.396(4) .
Nd1 O1 2.497(3) .
Nd1 C1 2.786(5) .
Nd1 I1 3.1203(6) .
Nd1 I2 3.1387(7) .
P1 N1 1.621(4) .
P1 C1 1.725(5) .
P1 C2 1.808(5) .
P1 C8 1.827(5) .
P2 N2 1.610(4) .
P2 C1 1.728(5) .
P2 C20 1.801(5) .
P2 C14 1.810(5) .
Si1 N1 1.745(4) .
Si1 C28 1.863(6) .
Si1 C26 1.864(6) .
Si1 C27 1.864(6) .
Si2 N2 1.734(4) .
Si2 C30 1.855(6) .
Si2 C29 1.867(5) .
Si2 C31 1.868(5) .
O1 C35 1.456(6) .
O1 C32 1.463(6) .
C1 H1 1.0000 .
C2 C3 1.397(7) .
C2 C7 1.403(7) .
C3 C4 1.381(7) .
C3 H3 0.9500 .
C4 C5 1.378(8) .
C4 H4 0.9500 .
C5 C6 1.390(8) .
C5 H5 0.9500 .
C6 C7 1.387(7) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.397(7) .
C8 C9 1.398(7) .
C9 C10 1.398(7) .
C9 H9 0.9500 .
C10 C11 1.384(7) .
C10 H10 0.9500 .
C11 C12 1.395(7) .
C11 H11 0.9500 .
C12 C13 1.377(7) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.384(7) .
C14 C19 1.405(7) .
C15 C16 1.388(7) .
C15 H15 0.9500 .
C16 C17 1.377(8) .
C16 H16 0.9500 .
C17 C18 1.388(8) .
C17 H17 0.9500 .
C18 C19 1.372(7) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.399(7) .
C20 C25 1.402(7) .
C21 C22 1.391(7) .
C21 H21 0.9500 .
C22 C23 1.386(8) .
C22 H22 0.9500 .
C23 C24 1.390(8) .
C23 H23 0.9500 .
C24 C25 1.384(7) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.527(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.542(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.525(7) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.502(9) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C42 1.385(8) .
C37 C38 1.405(8) .
C38 C39 1.394(8) .
C38 H38 0.9500 .
C39 C40 1.387(9) .
C39 H39 0.9500 .
C40 C41 1.384(8) .
C40 H40 0.9500 .
C41 C42 1.391(8) .
C41 H41 0.9500 .
C42 H42 0.9500 .
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
N2 Nd1 O1 C35 130.2(4) . . . .
N1 Nd1 O1 C35 -59.5(4) . . . .
C1 Nd1 O1 C35 -2.7(5) . . . .
I1 Nd1 O1 C35 -152.0(4) . . . .
I2 Nd1 O1 C35 45.8(4) . . . .
N2 Nd1 O1 C32 -42.3(5) . . . .
N1 Nd1 O1 C32 128.0(4) . . . .
C1 Nd1 O1 C32 -175.2(4) . . . .
I1 Nd1 O1 C32 35.5(4) . . . .
I2 Nd1 O1 C32 -126.7(4) . . . .
C1 P1 N1 Si1 161.8(3) . . . .
C2 P1 N1 Si1 -74.2(4) . . . .
C8 P1 N1 Si1 44.4(4) . . . .
C1 P1 N1 Nd1 -1.4(3) . . . .
C2 P1 N1 Nd1 122.6(2) . . . .
C8 P1 N1 Nd1 -118.8(2) . . . .
C28 Si1 N1 P1 36.8(4) . . . .
C26 Si1 N1 P1 -82.9(4) . . . .
C27 Si1 N1 P1 157.7(3) . . . .
C28 Si1 N1 Nd1 -163.9(3) . . . .
C26 Si1 N1 Nd1 76.4(3) . . . .
C27 Si1 N1 Nd1 -43.0(4) . . . .
N2 Nd1 N1 P1 -32.7(2) . . . .
O1 Nd1 N1 P1 154.27(18) . . . .
C1 Nd1 N1 P1 0.93(17) . . . .
I1 Nd1 N1 P1 -121.54(17) . . . .
I2 Nd1 N1 P1 70.09(19) . . . .
N2 Nd1 N1 Si1 164.0(2) . . . .
O1 Nd1 N1 Si1 -9.0(3) . . . .
C1 Nd1 N1 Si1 -162.4(3) . . . .
I1 Nd1 N1 Si1 75.1(3) . . . .
I2 Nd1 N1 Si1 -93.2(3) . . . .
C1 P2 N2 Si2 -140.3(4) . . . .
C20 P2 N2 Si2 96.9(4) . . . .
C14 P2 N2 Si2 -18.9(4) . . . .
C1 P2 N2 Nd1 16.8(2) . . . .
C20 P2 N2 Nd1 -105.9(2) . . . .
C14 P2 N2 Nd1 138.2(2) . . . .
C30 Si2 N2 P2 -83.4(4) . . . .
C29 Si2 N2 P2 158.5(4) . . . .
C31 Si2 N2 P2 41.5(5) . . . .
C30 Si2 N2 Nd1 122.0(3) . . . .
C29 Si2 N2 Nd1 3.8(3) . . . .
C31 Si2 N2 Nd1 -113.2(3) . . . .
N1 Nd1 N2 P2 22.6(2) . . . .
O1 Nd1 N2 P2 -167.95(15) . . . .
C1 Nd1 N2 P2 -11.08(17) . . . .
I1 Nd1 N2 P2 115.62(18) . . . .
I2 Nd1 N2 P2 -88.24(18) . . . .
N1 Nd1 N2 Si2 -174.96(19) . . . .
O1 Nd1 N2 Si2 -5.5(3) . . . .
C1 Nd1 N2 Si2 151.4(3) . . . .
I1 Nd1 N2 Si2 -81.9(2) . . . .
I2 Nd1 N2 Si2 74.2(2) . . . .
N1 P1 C1 P2 79.4(4) . . . .
C2 P1 C1 P2 -44.7(4) . . . .
C8 P1 C1 P2 -160.8(4) . . . .
N1 P1 C1 Nd1 1.2(2) . . . .
C2 P1 C1 Nd1 -122.91(19) . . . .
C8 P1 C1 Nd1 121.07(18) . . . .
N2 P2 C1 P1 -92.8(4) . . . .
C20 P2 C1 P1 29.7(5) . . . .
C14 P2 C1 P1 146.4(4) . . . .
N2 P2 C1 Nd1 -13.9(2) . . . .
C20 P2 C1 Nd1 108.6(2) . . . .
C14 P2 C1 Nd1 -134.68(18) . . . .
N2 Nd1 C1 P1 145.1(2) . . . .
N1 Nd1 C1 P1 -0.86(16) . . . .
O1 Nd1 C1 P1 -67.1(3) . . . .
I1 Nd1 C1 P1 76.77(18) . . . .
I2 Nd1 C1 P1 -115.75(17) . . . .
N2 Nd1 C1 P2 10.12(15) . . . .
N1 Nd1 C1 P2 -135.9(2) . . . .
O1 Nd1 C1 P2 157.87(19) . . . .
I1 Nd1 C1 P2 -58.23(19) . . . .
I2 Nd1 C1 P2 109.25(16) . . . .
N1 P1 C2 C3 -14.7(5) . . . .
C1 P1 C2 C3 107.3(4) . . . .
C8 P1 C2 C3 -136.2(4) . . . .
N1 P1 C2 C7 166.3(4) . . . .
C1 P1 C2 C7 -71.7(4) . . . .
C8 P1 C2 C7 44.9(4) . . . .
C7 C2 C3 C4 -2.0(7) . . . .
P1 C2 C3 C4 179.1(4) . . . .
C2 C3 C4 C5 -1.0(8) . . . .
C3 C4 C5 C6 1.9(8) . . . .
C4 C5 C6 C7 0.3(8) . . . .
C5 C6 C7 C2 -3.3(7) . . . .
C3 C2 C7 C6 4.1(7) . . . .
P1 C2 C7 C6 -176.9(4) . . . .
N1 P1 C8 C13 71.6(4) . . . .
C1 P1 C8 C13 -46.6(4) . . . .
C2 P1 C8 C13 -166.3(4) . . . .
N1 P1 C8 C9 -106.4(4) . . . .
C1 P1 C8 C9 135.4(4) . . . .
C2 P1 C8 C9 15.7(5) . . . .
C13 C8 C9 C10 1.6(7) . . . .
P1 C8 C9 C10 179.6(4) . . . .
C8 C9 C10 C11 0.4(7) . . . .
C9 C10 C11 C12 -2.4(7) . . . .
C10 C11 C12 C13 2.5(7) . . . .
C11 C12 C13 C8 -0.5(7) . . . .
C9 C8 C13 C12 -1.5(7) . . . .
P1 C8 C13 C12 -179.6(4) . . . .
N2 P2 C14 C15 86.9(4) . . . .
C1 P2 C14 C15 -153.7(4) . . . .
C20 P2 C14 C15 -33.0(5) . . . .
N2 P2 C14 C19 -86.0(4) . . . .
C1 P2 C14 C19 33.4(5) . . . .
C20 P2 C14 C19 154.2(4) . . . .
C19 C14 C15 C16 0.5(8) . . . .
P2 C14 C15 C16 -172.5(4) . . . .
C14 C15 C16 C17 0.4(8) . . . .
C15 C16 C17 C18 -1.3(8) . . . .
C16 C17 C18 C19 1.5(8) . . . .
C17 C18 C19 C14 -0.6(8) . . . .
C15 C14 C19 C18 -0.4(7) . . . .
P2 C14 C19 C18 172.5(4) . . . .
N2 P2 C20 C21 7.8(5) . . . .
C1 P2 C20 C21 -112.7(4) . . . .
C14 P2 C20 C21 126.9(4) . . . .
N2 P2 C20 C25 -171.3(4) . . . .
C1 P2 C20 C25 68.2(4) . . . .
C14 P2 C20 C25 -52.2(4) . . . .
C25 C20 C21 C22 -0.1(7) . . . .
P2 C20 C21 C22 -179.2(4) . . . .
C20 C21 C22 C23 -0.6(8) . . . .
C21 C22 C23 C24 1.1(8) . . . .
C22 C23 C24 C25 -0.9(8) . . . .
C23 C24 C25 C20 0.2(8) . . . .
C21 C20 C25 C24 0.4(7) . . . .
P2 C20 C25 C24 179.4(4) . . . .
C35 O1 C32 C33 -41.7(5) . . . .
Nd1 O1 C32 C33 132.1(4) . . . .
O1 C32 C33 C34 25.1(5) . . . .
C32 C33 C34 C35 -0.4(6) . . . .
C32 O1 C35 C34 41.2(5) . . . .
Nd1 O1 C35 C34 -132.7(4) . . . .
C33 C34 C35 O1 -24.5(5) . . . .
C42 C37 C38 C39 0.7(9) . . . .
C36 C37 C38 C39 -176.6(6) . . . .
C37 C38 C39 C40 -1.3(9) . . . .
C38 C39 C40 C41 0.4(9) . . . .
C39 C40 C41 C42 1.2(9) . . . .
C38 C37 C42 C41 0.8(9) . . . .
C36 C37 C42 C41 178.1(6) . . . .
C40 C41 C42 C37 -1.8(10) . . . .
