#------------------------------------------------------------------------------
#$Date: 2024-10-24 15:59:54 +0300 (Thu, 24 Oct 2024) $
#$Revision: 295604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/67/4086763.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_4086763
loop_
_publ_author_name
'Yoshimoto, Takashi'
'Hashimoto, Hisako'
'Hayakawa, Naoki'
'Matsuo, Tsukasa'
'Tobita, Hiromi'
_publ_section_title
;
 A Silylyne Tungsten Complex Having an Eind Group on Silicon: Its
 Dimer--Monomer Equilibrium and Cycloaddition Reactions with Carbodiimide
 and Diaryl Ketones
;
_journal_coden_ASTM              ORGND7
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              3444
_journal_page_last               3447
_journal_paper_doi               10.1021/acs.organomet.6b00670
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C47 H74 N2 O2 Si W'
_chemical_formula_sum            'C47 H74 N2 O2 Si W'
_chemical_formula_weight         911.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.6199(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.5274(3)
_cell_length_b                   13.1587(2)
_cell_length_c                   18.7332(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4502.87(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1. 11'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita,Nemoto et al.,2009)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.,2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            42627
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    2.630
_exptl_absorpt_correction_T_max  0.6349
_exptl_absorpt_correction_T_min  0.6214
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.608
_refine_diff_density_min         -4.050
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.390
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0713
_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)+(0.0000P)²+20.1759P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                9096
_reflns_number_total             10295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om6b00670_si_002.cif
_cod_data_source_block           carbodiimide_adduct_5
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4086763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
W1 W 0.274324(12) 0.364603(17) 0.782252(11) 0.01323(6) Uani 1 1 d . . .
Si1 Si 0.24022(8) 0.46261(11) 0.67458(8) 0.0123(3) Uani 1 1 d . . .
O1 O 0.4434(2) 0.3402(4) 0.7967(3) 0.0388(12) Uani 1 1 d . . .
O2 O 0.3227(3) 0.5816(4) 0.8356(3) 0.0425(13) Uani 1 1 d . . .
N1 N 0.2220(2) 0.3616(4) 0.6173(2) 0.0158(9) Uani 1 1 d . . .
N2 N 0.2864(2) 0.2117(3) 0.6420(2) 0.0164(10) Uani 1 1 d . . .
C1 C 0.2637(3) 0.2931(4) 0.6680(3) 0.0141(11) Uiso 1 1 d . . .
C2 C 0.2046(3) 0.3362(4) 0.5395(3) 0.0195(13) Uani 1 1 d . . .
H1 H 0.2497 0.3077 0.5243 0.023 Uiso 1 1 calc R . .
C3 C 0.3387(3) 0.1431(5) 0.6842(3) 0.0216(12) Uani 1 1 d . . .
H2 H 0.3408 0.1568 0.7370 0.026 Uiso 1 1 calc R . .
C4 C 0.2413(3) 0.5904(4) 0.6296(3) 0.0154(11) Uani 1 1 d . . .
C5 C 0.3803(3) 0.3477(5) 0.7876(3) 0.0237(13) Uani 1 1 d . . .
C6 C 0.3061(3) 0.5006(5) 0.8134(3) 0.0236(13) Uani 1 1 d . . .
C7 C 0.3028(3) 0.6221(4) 0.5990(3) 0.0145(11) Uani 1 1 d . . .
C8 C 0.2979(3) 0.7084(4) 0.5550(3) 0.0196(12) Uani 1 1 d . . .
C9 C 0.2346(3) 0.7667(5) 0.5416(3) 0.0229(13) Uani 1 1 d . . .
H3 H 0.2312 0.8232 0.5096 0.027 Uiso 1 1 calc R . .
C10 C 0.1766(3) 0.7407(4) 0.5757(3) 0.0193(12) Uani 1 1 d . . .
C11 C 0.1790(3) 0.6543(4) 0.6188(3) 0.0155(11) Uani 1 1 d . . .
C12 C 0.3819(3) 0.5823(4) 0.6135(3) 0.0149(11) Uani 1 1 d . . .
C13 C 0.4214(3) 0.6502(4) 0.5632(3) 0.0206(12) Uani 1 1 d . . .
H4 H 0.4638 0.6848 0.5925 0.025 Uiso 1 1 calc R . .
H5 H 0.4399 0.6071 0.5269 0.025 Uiso 1 1 calc R . .
C14 C 0.3679(3) 0.7303(5) 0.5244(3) 0.0226(13) Uani 1 1 d . . .
C15 C 0.1058(3) 0.8008(4) 0.5712(3) 0.0213(13) Uani 1 1 d . . .
C16 C 0.0629(3) 0.7375(5) 0.6196(4) 0.0229(14) Uani 1 1 d . . .
H6 H 0.0501 0.7809 0.6589 0.027 Uiso 1 1 calc R . .
H7 H 0.0168 0.7125 0.5904 0.027 Uiso 1 1 calc R . .
C17 C 0.1094(3) 0.6464(4) 0.6527(3) 0.0176(11) Uani 1 1 d . . .
C18 C 0.4036(3) 0.7036(5) 0.7247(4) 0.0293(15) Uani 1 1 d . . .
H8 H 0.4261 0.7555 0.6980 0.044 Uiso 1 1 calc R . .
H9 H 0.4262 0.7056 0.7759 0.044 Uiso 1 1 calc R . .
H10 H 0.3510 0.7170 0.7203 0.044 Uiso 1 1 calc R . .
C19 C 0.4153(3) 0.5988(5) 0.6935(3) 0.0214(13) Uani 1 1 d . . .
H11 H 0.3946 0.5472 0.7228 0.026 Uiso 1 1 calc R . .
H12 H 0.4687 0.5863 0.6992 0.026 Uiso 1 1 calc R . .
C20 C 0.3881(3) 0.4693(4) 0.5940(3) 0.0204(12) Uani 1 1 d . . .
H13 H 0.3603 0.4288 0.6247 0.025 Uiso 1 1 calc R . .
H14 H 0.3644 0.4595 0.5431 0.025 Uiso 1 1 calc R . .
C21 C 0.4658(3) 0.4273(5) 0.6028(4) 0.0316(16) Uani 1 1 d . . .
H15 H 0.4953 0.4702 0.5760 0.047 Uiso 1 1 calc R . .
H16 H 0.4645 0.3578 0.5838 0.047 Uiso 1 1 calc R . .
H17 H 0.4876 0.4269 0.6542 0.047 Uiso 1 1 calc R . .
C22 C 0.3216(4) 0.6187(6) 0.4124(4) 0.0404(18) Uani 1 1 d . . .
H18 H 0.3546 0.5632 0.4313 0.061 Uiso 1 1 calc R . .
H19 H 0.3153 0.6193 0.3594 0.061 Uiso 1 1 calc R . .
H20 H 0.2739 0.6087 0.4275 0.061 Uiso 1 1 calc R . .
C23 C 0.3539(4) 0.7190(5) 0.4417(3) 0.0298(15) Uani 1 1 d . . .
H21 H 0.3205 0.7742 0.4210 0.036 Uiso 1 1 calc R . .
H22 H 0.4009 0.7291 0.4241 0.036 Uiso 1 1 calc R . .
C24 C 0.3943(4) 0.8394(4) 0.5445(4) 0.0314(16) Uani 1 1 d . . .
H23 H 0.3555 0.8875 0.5234 0.038 Uiso 1 1 calc R . .
H24 H 0.4010 0.8467 0.5978 0.038 Uiso 1 1 calc R . .
C25 C 0.4655(4) 0.8695(6) 0.5193(5) 0.0475(19) Uani 1 1 d . . .
H25 H 0.5032 0.8185 0.5355 0.071 Uiso 1 1 calc R . .
H26 H 0.4816 0.9358 0.5398 0.071 Uiso 1 1 calc R . .
H27 H 0.4574 0.8736 0.4663 0.071 Uiso 1 1 calc R . .
C26 C 0.0581(4) 0.9752(5) 0.6082(4) 0.0400(18) Uani 1 1 d . . .
H28 H 0.0306 0.9880 0.5597 0.060 Uiso 1 1 calc R . .
H29 H 0.0751 1.0399 0.6310 0.060 Uiso 1 1 calc R . .
H30 H 0.0265 0.9409 0.6377 0.060 Uiso 1 1 calc R . .
C27 C 0.1238(3) 0.9081(5) 0.6025(4) 0.0272(14) Uani 1 1 d . . .
H31 H 0.1533 0.9008 0.6514 0.033 Uiso 1 1 calc R . .
H32 H 0.1546 0.9432 0.5718 0.033 Uiso 1 1 calc R . .
C28 C 0.0660(3) 0.8089(5) 0.4926(3) 0.0275(14) Uani 1 1 d . . .
H33 H 0.0165 0.8370 0.4930 0.033 Uiso 1 1 calc R . .
H34 H 0.0927 0.8581 0.4667 0.033 Uiso 1 1 calc R . .
C29 C 0.0581(4) 0.7101(6) 0.4500(4) 0.0375(17) Uani 1 1 d . . .
H35 H 0.1067 0.6844 0.4453 0.056 Uiso 1 1 calc R . .
H36 H 0.0296 0.7223 0.4018 0.056 Uiso 1 1 calc R . .
H37 H 0.0328 0.6599 0.4756 0.056 Uiso 1 1 calc R . .
C30 C -0.0041(3) 0.5330(5) 0.6604(4) 0.0303(15) Uani 1 1 d . . .
H38 H 0.0044 0.5356 0.7134 0.046 Uiso 1 1 calc R . .
H39 H -0.0262 0.4675 0.6441 0.046 Uiso 1 1 calc R . .
H40 H -0.0373 0.5881 0.6411 0.046 Uiso 1 1 calc R . .
C31 C 0.0688(3) 0.5452(5) 0.6330(4) 0.0228(13) Uani 1 1 d . . .
H41 H 0.0596 0.5383 0.5797 0.027 Uiso 1 1 calc R . .
H42 H 0.1015 0.4887 0.6528 0.027 Uiso 1 1 calc R . .
C32 C 0.1296(3) 0.6538(5) 0.7363(3) 0.0246(14) Uani 1 1 d . . .
H43 H 0.0837 0.6509 0.7568 0.029 Uiso 1 1 calc R . .
H44 H 0.1588 0.5930 0.7538 0.029 Uiso 1 1 calc R . .
C33 C 0.1721(4) 0.7475(6) 0.7664(4) 0.0348(16) Uani 1 1 d . . .
H45 H 0.2158 0.7548 0.7438 0.052 Uiso 1 1 calc R . .
H46 H 0.1867 0.7403 0.8189 0.052 Uiso 1 1 calc R . .
H47 H 0.1411 0.8078 0.7560 0.052 Uiso 1 1 calc R . .
C34 C 0.1628(3) 0.3017(5) 0.8083(3) 0.0222(13) Uani 1 1 d . . .
C35 C 0.1920(3) 0.3737(5) 0.8628(3) 0.0234(12) Uani 1 1 d . . .
C36 C 0.2600(3) 0.3347(5) 0.9012(3) 0.0226(13) Uani 1 1 d . . .
C37 C 0.2719(3) 0.2373(4) 0.8709(3) 0.0205(12) Uani 1 1 d . . .
C38 C 0.2113(3) 0.2167(4) 0.8150(3) 0.0203(12) Uani 1 1 d . . .
C39 C 0.0900(3) 0.3034(6) 0.7594(4) 0.0349(17) Uani 1 1 d . . .
H48 H 0.0959 0.2809 0.7108 0.052 Uiso 1 1 calc R . .
H49 H 0.0703 0.3726 0.7568 0.052 Uiso 1 1 calc R . .
H50 H 0.0561 0.2576 0.7786 0.052 Uiso 1 1 calc R . .
C40 C 0.1542(4) 0.4672(5) 0.8841(4) 0.0355(17) Uani 1 1 d . . .
H51 H 0.1165 0.4886 0.8438 0.053 Uiso 1 1 calc R . .
H52 H 0.1901 0.5219 0.8960 0.053 Uiso 1 1 calc R . .
H53 H 0.1313 0.4522 0.9265 0.053 Uiso 1 1 calc R . .
C41 C 0.3056(4) 0.3821(5) 0.9663(3) 0.0338(16) Uani 1 1 d . . .
H54 H 0.3569 0.3626 0.9683 0.051 Uiso 1 1 calc R . .
H55 H 0.2884 0.3584 1.0102 0.051 Uiso 1 1 calc R . .
H56 H 0.3011 0.4562 0.9631 0.051 Uiso 1 1 calc R . .
C42 C 0.3340(4) 0.1670(5) 0.8989(4) 0.0311(15) Uani 1 1 d . . .
H57 H 0.3193 0.1219 0.9355 0.047 Uiso 1 1 calc R . .
H58 H 0.3767 0.2070 0.9206 0.047 Uiso 1 1 calc R . .
H59 H 0.3464 0.1264 0.8588 0.047 Uiso 1 1 calc R . .
C43 C 0.1955(4) 0.1178(5) 0.7764(3) 0.0316(16) Uani 1 1 d . . .
H60 H 0.1551 0.0836 0.7943 0.047 Uiso 1 1 calc R . .
H61 H 0.2392 0.0747 0.7853 0.047 Uiso 1 1 calc R . .
H62 H 0.1819 0.1302 0.7243 0.047 Uiso 1 1 calc R . .
C44 C 0.3156(4) 0.0325(5) 0.6674(4) 0.0309(15) Uani 1 1 d . . .
H63 H 0.2648 0.0231 0.6743 0.046 Uiso 1 1 calc R . .
H64 H 0.3475 -0.0130 0.7000 0.046 Uiso 1 1 calc R . .
H65 H 0.3198 0.0167 0.6172 0.046 Uiso 1 1 calc R . .
C45 C 0.4136(3) 0.1608(5) 0.6639(3) 0.0291(15) Uani 1 1 d . . .
H66 H 0.4106 0.1522 0.6115 0.044 Uiso 1 1 calc R . .
H67 H 0.4485 0.1117 0.6893 0.044 Uiso 1 1 calc R . .
H68 H 0.4300 0.2299 0.6777 0.044 Uiso 1 1 calc R . .
C46 C 0.1818(3) 0.4291(5) 0.4940(3) 0.0255(14) Uani 1 1 d . . .
H69 H 0.1370 0.4574 0.5074 0.038 Uiso 1 1 calc R . .
H70 H 0.1728 0.4101 0.4427 0.038 Uiso 1 1 calc R . .
H71 H 0.2209 0.4800 0.5025 0.038 Uiso 1 1 calc R . .
C47 C 0.1454(3) 0.2548(5) 0.5280(3) 0.0278(14) Uani 1 1 d . . .
H72 H 0.1622 0.1949 0.5572 0.042 Uiso 1 1 calc R . .
H73 H 0.1353 0.2359 0.4767 0.042 Uiso 1 1 calc R . .
H74 H 0.1007 0.2813 0.5427 0.042 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'
W W -0.8490 6.8722 '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'
O O 0.0106 0.0060 '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'
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
C6 W1 C5 80.7(3) . .
C6 W1 C1 128.8(2) . .
C5 W1 C1 86.0(2) . .
C6 W1 C36 86.9(2) . .
C5 W1 C36 101.9(2) . .
C1 W1 C36 144.3(2) . .
C6 W1 C35 87.5(2) . .
C5 W1 C35 137.2(2) . .
C1 W1 C35 131.2(2) . .
C36 W1 C35 36.1(2) . .
C6 W1 C34 119.6(2) . .
C5 W1 C34 148.9(2) . .
C1 W1 C34 96.2(2) . .
C36 W1 C34 59.7(2) . .
C35 W1 C34 35.6(2) . .
C6 W1 C37 118.8(2) . .
C5 W1 C37 91.1(2) . .
C1 W1 C37 110.6(2) . .
C36 W1 C37 35.6(2) . .
C35 W1 C37 59.3(2) . .
C34 W1 C37 59.0(2) . .
C6 W1 Si1 77.32(17) . .
C5 W1 Si1 103.03(18) . .
C1 W1 Si1 57.96(14) . .
C36 W1 Si1 147.74(16) . .
C35 W1 Si1 114.28(15) . .
C34 W1 Si1 104.36(15) . .
C37 W1 Si1 160.43(15) . .
C6 W1 C38 143.7(2) . .
C5 W1 C38 114.9(2) . .
C1 W1 C38 86.37(19) . .
C36 W1 C38 58.6(2) . .
C35 W1 C38 58.4(2) . .
C34 W1 C38 34.9(2) . .
C37 W1 C38 34.9(2) . .
Si1 W1 C38 125.58(14) . .
N1 Si1 C4 115.5(2) . .
N1 Si1 C1 39.0(2) . .
C4 Si1 C1 146.5(2) . .
N1 Si1 W1 96.12(16) . .
C4 Si1 W1 147.05(18) . .
C1 Si1 W1 59.42(14) . .
C1 N1 C2 121.0(5) . .
C1 N1 Si1 92.6(3) . .
C2 N1 Si1 141.6(4) . .
C1 N2 C3 123.0(5) . .
N2 C1 N1 116.7(5) . .
N2 C1 Si1 156.8(4) . .
N1 C1 Si1 48.4(2) . .
N2 C1 W1 135.3(4) . .
N1 C1 W1 108.0(3) . .
Si1 C1 W1 62.62(15) . .
N1 C2 C46 111.6(5) . .
N1 C2 C47 109.3(5) . .
C46 C2 C47 111.3(5) . .
N2 C3 C45 108.8(5) . .
N2 C3 C44 109.8(5) . .
C45 C3 C44 109.3(5) . .
C11 C4 C7 117.2(5) . .
C11 C4 Si1 121.7(4) . .
C7 C4 Si1 120.8(4) . .
O1 C5 W1 174.3(5) . .
O2 C6 W1 175.8(5) . .
C8 C7 C4 120.0(5) . .
C8 C7 C12 110.3(5) . .
C4 C7 C12 129.3(5) . .
C9 C8 C7 121.6(5) . .
C9 C8 C14 124.8(5) . .
C7 C8 C14 113.5(5) . .
C10 C9 C8 118.6(5) . .
C9 C10 C11 121.3(5) . .
C9 C10 C15 125.1(5) . .
C11 C10 C15 113.7(5) . .
C10 C11 C4 121.1(5) . .
C10 C11 C17 110.4(5) . .
C4 C11 C17 128.5(5) . .
C7 C12 C19 109.9(4) . .
C7 C12 C20 113.2(4) . .
C19 C12 C20 109.5(5) . .
C7 C12 C13 103.1(4) . .
C19 C12 C13 110.7(5) . .
C20 C12 C13 110.4(4) . .
C14 C13 C12 110.2(4) . .
C8 C14 C23 110.5(5) . .
C8 C14 C24 109.7(5) . .
C23 C14 C24 109.2(5) . .
C8 C14 C13 102.3(4) . .
C23 C14 C13 113.4(5) . .
C24 C14 C13 111.5(5) . .
C10 C15 C28 111.2(5) . .
C10 C15 C27 108.9(5) . .
C28 C15 C27 109.9(5) . .
C10 C15 C16 102.2(5) . .
C28 C15 C16 112.9(5) . .
C27 C15 C16 111.6(5) . .
C17 C16 C15 110.3(5) . .
C11 C17 C31 111.6(4) . .
C11 C17 C16 103.4(4) . .
C31 C17 C16 111.0(4) . .
C11 C17 C32 109.6(4) . .
C31 C17 C32 108.7(5) . .
C16 C17 C32 112.4(5) . .
C18 C19 C12 116.2(5) . .
C21 C20 C12 115.5(5) . .
C22 C23 C14 116.1(5) . .
C25 C24 C14 115.0(6) . .
C26 C27 C15 115.6(5) . .
C29 C28 C15 115.6(5) . .
C30 C31 C17 115.6(5) . .
C33 C32 C17 116.6(5) . .
C38 C34 C35 107.5(5) . .
C38 C34 C39 123.6(6) . .
C35 C34 C39 128.3(6) . .
C38 C34 W1 74.5(3) . .
C35 C34 W1 71.1(3) . .
C39 C34 W1 126.9(4) . .
C34 C35 C36 108.3(5) . .
C34 C35 C40 126.6(6) . .
C36 C35 C40 124.6(6) . .
C34 C35 W1 73.3(3) . .
C36 C35 W1 71.9(3) . .
C40 C35 W1 127.0(4) . .
C37 C36 C35 107.6(5) . .
C37 C36 C41 126.2(6) . .
C35 C36 C41 125.9(6) . .
C37 C36 W1 73.8(3) . .
C35 C36 W1 72.0(3) . .
C41 C36 W1 124.9(4) . .
C38 C37 C36 107.8(5) . .
C38 C37 C42 127.1(6) . .
C36 C37 C42 124.9(6) . .
C38 C37 W1 74.0(3) . .
C36 C37 W1 70.5(3) . .
C42 C37 W1 125.4(4) . .
C34 C38 C37 108.8(5) . .
C34 C38 C43 124.9(6) . .
C37 C38 C43 125.9(6) . .
C34 C38 W1 70.6(3) . .
C37 C38 W1 71.2(3) . .
C43 C38 W1 130.3(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C6 1.943(6) .
W1 C5 1.961(6) .
W1 C1 2.316(5) .
W1 C36 2.320(6) .
W1 C35 2.322(5) .
W1 C34 2.351(6) .
W1 C37 2.364(6) .
W1 Si1 2.3884(15) .
W1 C38 2.401(6) .
Si1 N1 1.706(5) .
Si1 C4 1.882(6) .
Si1 C1 2.280(6) .
O1 C5 1.159(7) .
O2 C6 1.166(7) .
N1 C1 1.438(7) .
N1 C2 1.478(7) .
N2 C1 1.277(7) .
N2 C3 1.458(7) .
C2 C46 1.509(8) .
C2 C47 1.522(8) .
C3 C45 1.516(8) .
C3 C44 1.535(8) .
C4 C11 1.416(7) .
C4 C7 1.421(7) .
C7 C8 1.398(8) .
C7 C12 1.538(7) .
C8 C9 1.390(8) .
C8 C14 1.530(8) .
C9 C10 1.382(8) .
C10 C11 1.389(7) .
C10 C15 1.522(8) .
C11 C17 1.534(7) .
C12 C19 1.538(7) .
C12 C20 1.540(8) .
C12 C13 1.566(7) .
C13 C14 1.544(8) .
C14 C23 1.534(9) .
C14 C24 1.543(8) .
C15 C28 1.536(8) .
C15 C27 1.544(8) .
C15 C16 1.546(8) .
C16 C17 1.544(8) .
C17 C31 1.544(8) .
C17 C32 1.551(8) .
C18 C19 1.528(9) .
C20 C21 1.526(8) .
C22 C23 1.514(10) .
C24 C25 1.526(9) .
C26 C27 1.522(9) .
C28 C29 1.519(9) .
C30 C31 1.531(8) .
C32 C33 1.520(9) .
C34 C38 1.426(8) .
C34 C35 1.430(8) .
C34 C39 1.500(8) .
C35 C36 1.437(9) .
C35 C40 1.502(8) .
C36 C37 1.434(8) .
C36 C41 1.499(8) .
C37 C38 1.428(8) .
C37 C42 1.500(8) .
C38 C43 1.493(8) .
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
C6 W1 Si1 N1 167.9(2) . . . .
C5 W1 Si1 N1 90.7(2) . . . .
C1 W1 Si1 N1 13.9(2) . . . .
C36 W1 Si1 N1 -129.6(3) . . . .
C35 W1 Si1 N1 -110.8(2) . . . .
C34 W1 Si1 N1 -74.4(2) . . . .
C37 W1 Si1 N1 -44.7(5) . . . .
C38 W1 Si1 N1 -43.4(2) . . . .
C6 W1 Si1 C4 3.7(4) . . . .
C5 W1 Si1 C4 -73.5(4) . . . .
C1 W1 Si1 C4 -150.3(4) . . . .
C36 W1 Si1 C4 66.2(4) . . . .
C35 W1 Si1 C4 85.0(4) . . . .
C34 W1 Si1 C4 121.4(4) . . . .
C37 W1 Si1 C4 151.1(5) . . . .
C38 W1 Si1 C4 152.4(4) . . . .
C6 W1 Si1 C1 154.0(2) . . . .
C5 W1 Si1 C1 76.8(2) . . . .
C36 W1 Si1 C1 -143.5(3) . . . .
C35 W1 Si1 C1 -124.7(2) . . . .
C34 W1 Si1 C1 -88.3(2) . . . .
C37 W1 Si1 C1 -58.7(5) . . . .
C38 W1 Si1 C1 -57.4(2) . . . .
C4 Si1 N1 C1 151.4(3) . . . .
W1 Si1 N1 C1 -19.2(3) . . . .
C4 Si1 N1 C2 -0.9(7) . . . .
C1 Si1 N1 C2 -152.3(8) . . . .
W1 Si1 N1 C2 -171.5(6) . . . .
C3 N2 C1 N1 169.9(5) . . . .
C3 N2 C1 Si1 125.7(10) . . . .
C3 N2 C1 W1 -9.0(9) . . . .
C2 N1 C1 N2 1.9(7) . . . .
Si1 N1 C1 N2 -158.5(4) . . . .
C2 N1 C1 Si1 160.3(5) . . . .
C2 N1 C1 W1 -178.9(4) . . . .
Si1 N1 C1 W1 20.7(3) . . . .
N1 Si1 C1 N2 56.6(10) . . . .
C4 Si1 C1 N2 5.1(13) . . . .
W1 Si1 C1 N2 -145.7(11) . . . .
C4 Si1 C1 N1 -51.5(5) . . . .
W1 Si1 C1 N1 157.7(3) . . . .
N1 Si1 C1 W1 -157.7(3) . . . .
C4 Si1 C1 W1 150.8(4) . . . .
C6 W1 C1 N2 128.3(6) . . . .
C5 W1 C1 N2 53.6(6) . . . .
C36 W1 C1 N2 -51.3(7) . . . .
C35 W1 C1 N2 -102.8(6) . . . .
C34 W1 C1 N2 -95.3(6) . . . .
C37 W1 C1 N2 -36.2(6) . . . .
Si1 W1 C1 N2 161.6(6) . . . .
C38 W1 C1 N2 -61.7(6) . . . .
C6 W1 C1 N1 -50.7(5) . . . .
C5 W1 C1 N1 -125.4(4) . . . .
C36 W1 C1 N1 129.7(4) . . . .
C35 W1 C1 N1 78.2(4) . . . .
C34 W1 C1 N1 85.8(4) . . . .
C37 W1 C1 N1 144.9(3) . . . .
Si1 W1 C1 N1 -17.4(3) . . . .
C38 W1 C1 N1 119.3(4) . . . .
C6 W1 C1 Si1 -33.3(3) . . . .
C5 W1 C1 Si1 -108.1(2) . . . .
C36 W1 C1 Si1 147.0(3) . . . .
C35 W1 C1 Si1 95.6(2) . . . .
C34 W1 C1 Si1 103.11(18) . . . .
C37 W1 C1 Si1 162.21(16) . . . .
C38 W1 C1 Si1 136.67(17) . . . .
C1 N1 C2 C46 -162.4(5) . . . .
Si1 N1 C2 C46 -15.2(8) . . . .
C1 N1 C2 C47 74.1(6) . . . .
Si1 N1 C2 C47 -138.7(5) . . . .
C1 N2 C3 C45 -102.0(6) . . . .
C1 N2 C3 C44 138.5(6) . . . .
N1 Si1 C4 C11 95.6(5) . . . .
C1 Si1 C4 C11 128.7(5) . . . .
W1 Si1 C4 C11 -101.9(5) . . . .
N1 Si1 C4 C7 -78.3(5) . . . .
C1 Si1 C4 C7 -45.2(7) . . . .
W1 Si1 C4 C7 84.2(5) . . . .
C6 W1 C5 O1 57(6) . . . .
C1 W1 C5 O1 -173(6) . . . .
C36 W1 C5 O1 -28(6) . . . .
C35 W1 C5 O1 -19(6) . . . .
C34 W1 C5 O1 -77(6) . . . .
C37 W1 C5 O1 -62(6) . . . .
Si1 W1 C5 O1 132(6) . . . .
C38 W1 C5 O1 -89(6) . . . .
C5 W1 C6 O2 -128(8) . . . .
C1 W1 C6 O2 155(8) . . . .
C36 W1 C6 O2 -25(8) . . . .
C35 W1 C6 O2 11(8) . . . .
C34 W1 C6 O2 27(8) . . . .
C37 W1 C6 O2 -41(8) . . . .
Si1 W1 C6 O2 127(8) . . . .
C38 W1 C6 O2 -8(8) . . . .
C11 C4 C7 C8 -5.5(8) . . . .
Si1 C4 C7 C8 168.7(4) . . . .
C11 C4 C7 C12 166.5(5) . . . .
Si1 C4 C7 C12 -19.3(8) . . . .
C4 C7 C8 C9 1.9(9) . . . .
C12 C7 C8 C9 -171.6(5) . . . .
C4 C7 C8 C14 -178.1(5) . . . .
C12 C7 C8 C14 8.5(7) . . . .
C7 C8 C9 C10 3.1(9) . . . .
C14 C8 C9 C10 -177.0(6) . . . .
C8 C9 C10 C11 -4.3(9) . . . .
C8 C9 C10 C15 175.3(6) . . . .
C9 C10 C11 C4 0.5(9) . . . .
C15 C10 C11 C4 -179.2(5) . . . .
C9 C10 C11 C17 177.3(5) . . . .
C15 C10 C11 C17 -2.4(7) . . . .
C7 C4 C11 C10 4.4(8) . . . .
Si1 C4 C11 C10 -169.8(4) . . . .
C7 C4 C11 C17 -171.8(5) . . . .
Si1 C4 C11 C17 14.1(8) . . . .
C8 C7 C12 C19 111.1(5) . . . .
C4 C7 C12 C19 -61.5(7) . . . .
C8 C7 C12 C20 -126.1(5) . . . .
C4 C7 C12 C20 61.3(7) . . . .
C8 C7 C12 C13 -6.9(6) . . . .
C4 C7 C12 C13 -179.5(5) . . . .
C7 C12 C13 C14 3.0(6) . . . .
C19 C12 C13 C14 -114.5(5) . . . .
C20 C12 C13 C14 124.2(5) . . . .
C9 C8 C14 C23 -65.0(8) . . . .
C7 C8 C14 C23 114.9(6) . . . .
C9 C8 C14 C24 55.5(8) . . . .
C7 C8 C14 C24 -124.6(6) . . . .
C9 C8 C14 C13 174.0(6) . . . .
C7 C8 C14 C13 -6.1(7) . . . .
C12 C13 C14 C8 1.5(6) . . . .
C12 C13 C14 C23 -117.5(5) . . . .
C12 C13 C14 C24 118.7(5) . . . .
C9 C10 C15 C28 59.9(8) . . . .
C11 C10 C15 C28 -120.4(6) . . . .
C9 C10 C15 C27 -61.2(8) . . . .
C11 C10 C15 C27 118.4(6) . . . .
C9 C10 C15 C16 -179.4(6) . . . .
C11 C10 C15 C16 0.2(7) . . . .
C10 C15 C16 C17 2.0(6) . . . .
C28 C15 C16 C17 121.4(5) . . . .
C27 C15 C16 C17 -114.3(5) . . . .
C10 C11 C17 C31 122.8(5) . . . .
C4 C11 C17 C31 -60.7(7) . . . .
C10 C11 C17 C16 3.4(6) . . . .
C4 C11 C17 C16 179.9(5) . . . .
C10 C11 C17 C32 -116.7(5) . . . .
C4 C11 C17 C32 59.8(7) . . . .
C15 C16 C17 C11 -3.2(6) . . . .
C15 C16 C17 C31 -123.1(5) . . . .
C15 C16 C17 C32 115.0(5) . . . .
C7 C12 C19 C18 -46.3(6) . . . .
C20 C12 C19 C18 -171.2(5) . . . .
C13 C12 C19 C18 66.9(6) . . . .
C7 C12 C20 C21 176.3(5) . . . .
C19 C12 C20 C21 -60.7(6) . . . .
C13 C12 C20 C21 61.4(6) . . . .
C8 C14 C23 C22 -54.3(7) . . . .
C24 C14 C23 C22 -175.2(6) . . . .
C13 C14 C23 C22 59.8(7) . . . .
C8 C14 C24 C25 177.9(6) . . . .
C23 C14 C24 C25 -60.8(7) . . . .
C13 C14 C24 C25 65.3(8) . . . .
C10 C15 C27 C26 -174.8(6) . . . .
C28 C15 C27 C26 63.3(7) . . . .
C16 C15 C27 C26 -62.7(7) . . . .
C10 C15 C28 C29 47.8(7) . . . .
C27 C15 C28 C29 168.5(5) . . . .
C16 C15 C28 C29 -66.3(7) . . . .
C11 C17 C31 C30 -176.2(5) . . . .
C16 C17 C31 C30 -61.4(7) . . . .
C32 C17 C31 C30 62.7(6) . . . .
C11 C17 C32 C33 56.0(7) . . . .
C31 C17 C32 C33 178.3(5) . . . .
C16 C17 C32 C33 -58.5(7) . . . .
C6 W1 C34 C38 -143.6(3) . . . .
C5 W1 C34 C38 -17.9(6) . . . .
C1 W1 C34 C38 74.6(3) . . . .
C36 W1 C34 C38 -77.5(4) . . . .
C35 W1 C34 C38 -115.2(5) . . . .
C37 W1 C34 C38 -35.8(3) . . . .
Si1 W1 C34 C38 133.0(3) . . . .
C6 W1 C34 C35 -28.4(4) . . . .
C5 W1 C34 C35 97.3(5) . . . .
C1 W1 C34 C35 -170.2(3) . . . .
C36 W1 C34 C35 37.7(3) . . . .
C37 W1 C34 C35 79.4(4) . . . .
Si1 W1 C34 C35 -111.8(3) . . . .
C38 W1 C34 C35 115.2(5) . . . .
C6 W1 C34 C39 95.8(6) . . . .
C5 W1 C34 C39 -138.6(6) . . . .
C1 W1 C34 C39 -46.1(6) . . . .
C36 W1 C34 C39 161.9(7) . . . .
C35 W1 C34 C39 124.2(7) . . . .
C37 W1 C34 C39 -156.5(7) . . . .
Si1 W1 C34 C39 12.4(6) . . . .
C38 W1 C34 C39 -120.6(7) . . . .
C38 C34 C35 C36 2.3(6) . . . .
C39 C34 C35 C36 173.6(6) . . . .
W1 C34 C35 C36 -63.8(4) . . . .
C38 C34 C35 C40 -169.9(5) . . . .
C39 C34 C35 C40 1.5(10) . . . .
W1 C34 C35 C40 124.0(6) . . . .
C38 C34 C35 W1 66.1(4) . . . .
C39 C34 C35 W1 -122.5(6) . . . .
C6 W1 C35 C34 155.6(4) . . . .
C5 W1 C35 C34 -131.0(4) . . . .
C1 W1 C35 C34 12.9(5) . . . .
C36 W1 C35 C34 -116.3(5) . . . .
C37 W1 C35 C34 -78.5(4) . . . .
Si1 W1 C35 C34 80.7(3) . . . .
C38 W1 C35 C34 -37.5(3) . . . .
C6 W1 C35 C36 -88.1(4) . . . .
C5 W1 C35 C36 -14.7(5) . . . .
C1 W1 C35 C36 129.3(4) . . . .
C34 W1 C35 C36 116.3(5) . . . .
C37 W1 C35 C36 37.9(3) . . . .
Si1 W1 C35 C36 -163.0(3) . . . .
C38 W1 C35 C36 78.9(4) . . . .
C6 W1 C35 C40 32.0(6) . . . .
C5 W1 C35 C40 105.5(6) . . . .
C1 W1 C35 C40 -110.6(6) . . . .
C36 W1 C35 C40 120.1(7) . . . .
C34 W1 C35 C40 -123.5(7) . . . .
C37 W1 C35 C40 158.0(7) . . . .
Si1 W1 C35 C40 -42.9(6) . . . .
C38 W1 C35 C40 -161.0(7) . . . .
C34 C35 C36 C37 -1.1(6) . . . .
C40 C35 C36 C37 171.3(5) . . . .
W1 C35 C36 C37 -65.8(4) . . . .
C34 C35 C36 C41 -174.8(6) . . . .
C40 C35 C36 C41 -2.4(9) . . . .
W1 C35 C36 C41 120.5(6) . . . .
C34 C35 C36 W1 64.7(4) . . . .
C40 C35 C36 W1 -122.9(6) . . . .
C6 W1 C36 C37 -154.8(4) . . . .
C5 W1 C36 C37 -75.0(4) . . . .
C1 W1 C36 C37 24.9(5) . . . .
C35 W1 C36 C37 115.1(5) . . . .
C34 W1 C36 C37 77.9(4) . . . .
Si1 W1 C36 C37 145.1(3) . . . .
C38 W1 C36 C37 37.0(3) . . . .
C6 W1 C36 C35 90.0(4) . . . .
C5 W1 C36 C35 169.9(4) . . . .
C1 W1 C36 C35 -90.2(5) . . . .
C34 W1 C36 C35 -37.2(4) . . . .
C37 W1 C36 C35 -115.1(5) . . . .
Si1 W1 C36 C35 30.0(5) . . . .
C38 W1 C36 C35 -78.1(4) . . . .
C6 W1 C36 C41 -31.6(6) . . . .
C5 W1 C36 C41 48.2(6) . . . .
C1 W1 C36 C41 148.1(5) . . . .
C35 W1 C36 C41 -121.7(7) . . . .
C34 W1 C36 C41 -158.9(6) . . . .
C37 W1 C36 C41 123.2(7) . . . .
Si1 W1 C36 C41 -91.7(6) . . . .
C38 W1 C36 C41 160.2(6) . . . .
C35 C36 C37 C38 -0.5(6) . . . .
C41 C36 C37 C38 173.1(6) . . . .
W1 C36 C37 C38 -65.1(4) . . . .
C35 C36 C37 C42 -175.3(5) . . . .
C41 C36 C37 C42 -1.6(9) . . . .
W1 C36 C37 C42 120.1(6) . . . .
C35 C36 C37 W1 64.6(4) . . . .
C41 C36 C37 W1 -121.7(6) . . . .
C6 W1 C37 C38 145.0(4) . . . .
C5 W1 C37 C38 -135.0(4) . . . .
C1 W1 C37 C38 -48.8(4) . . . .
C36 W1 C37 C38 116.0(5) . . . .
C35 W1 C37 C38 77.7(4) . . . .
C34 W1 C37 C38 35.9(3) . . . .
Si1 W1 C37 C38 1.9(7) . . . .
C6 W1 C37 C36 29.0(4) . . . .
C5 W1 C37 C36 109.0(4) . . . .
C1 W1 C37 C36 -164.8(3) . . . .
C35 W1 C37 C36 -38.3(4) . . . .
C34 W1 C37 C36 -80.1(4) . . . .
Si1 W1 C37 C36 -114.1(5) . . . .
C38 W1 C37 C36 -116.0(5) . . . .
C6 W1 C37 C42 -90.6(6) . . . .
C5 W1 C37 C42 -10.6(5) . . . .
C1 W1 C37 C42 75.6(5) . . . .
C36 W1 C37 C42 -119.6(7) . . . .
C35 W1 C37 C42 -157.9(6) . . . .
C34 W1 C37 C42 160.3(6) . . . .
Si1 W1 C37 C42 126.3(5) . . . .
C38 W1 C37 C42 124.4(7) . . . .
C35 C34 C38 C37 -2.6(6) . . . .
C39 C34 C38 C37 -174.5(5) . . . .
W1 C34 C38 C37 61.2(4) . . . .
C35 C34 C38 C43 169.9(5) . . . .
C39 C34 C38 C43 -1.9(9) . . . .
W1 C34 C38 C43 -126.2(6) . . . .
C35 C34 C38 W1 -63.8(4) . . . .
C39 C34 C38 W1 124.3(6) . . . .
C36 C37 C38 C34 1.9(6) . . . .
C42 C37 C38 C34 176.5(5) . . . .
W1 C37 C38 C34 -60.9(4) . . . .
C36 C37 C38 C43 -170.5(5) . . . .
C42 C37 C38 C43 4.1(10) . . . .
W1 C37 C38 C43 126.6(6) . . . .
C36 C37 C38 W1 62.8(4) . . . .
C42 C37 C38 W1 -122.6(6) . . . .
C6 W1 C38 C34 60.6(5) . . . .
C5 W1 C38 C34 169.9(3) . . . .
C1 W1 C38 C34 -106.2(4) . . . .
C36 W1 C38 C34 80.9(4) . . . .
C35 W1 C38 C34 38.3(3) . . . .
C37 W1 C38 C34 118.7(5) . . . .
Si1 W1 C38 C34 -60.5(4) . . . .
C6 W1 C38 C37 -58.1(5) . . . .
C5 W1 C38 C37 51.2(4) . . . .
C1 W1 C38 C37 135.1(4) . . . .
C36 W1 C38 C37 -37.8(3) . . . .
C35 W1 C38 C37 -80.4(4) . . . .
C34 W1 C38 C37 -118.7(5) . . . .
Si1 W1 C38 C37 -179.2(3) . . . .
C6 W1 C38 C43 -179.6(5) . . . .
C5 W1 C38 C43 -70.3(6) . . . .
C1 W1 C38 C43 13.6(6) . . . .
C36 W1 C38 C43 -159.3(7) . . . .
C35 W1 C38 C43 158.1(6) . . . .
C34 W1 C38 C43 119.8(7) . . . .
C37 W1 C38 C43 -121.5(7) . . . .
Si1 W1 C38 C43 59.3(6) . . . .
loop_
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1 'Vaitkus, Antanas' 2024-10-24T15:49:02+03:00
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 Corrected DOI of the related publication.
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