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#$Date: 2025-07-01 14:19:17 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1225 $
#$URL: svn://crystallography.net/testcod/cif/4/10/00/4100012.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_4100012
loop_
_publ_author_name
'Mork, Benjamin V.'
'Tilley, T. Don'
'Schultz, Arthur J.'
'Cowan, John A.'
_publ_section_title
;
 Silylene Hydride Complexes of Molybdenum with Silicon−Hydrogen
 Interactions:  Neutron Structure of
 (η5-C5Me5)(Me2PCH2CH2PMe2)Mo(H)(SiEt2)
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10428
_journal_page_last               10440
_journal_paper_doi               10.1021/ja040026g
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C20 H42 Mo P2 Si'
_chemical_formula_weight         468.51
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.3320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.6997(6)
_cell_length_b                   17.2330(11)
_cell_length_c                   16.3335(11)
_cell_measurement_reflns_used    6586
_cell_measurement_temperature    144(1)
_cell_measurement_theta_max      49.4
_cell_measurement_theta_min      4.7
_cell_volume                     2392.2(3)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    SHELXP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      144(1)
_diffrn_measurement_device       SMART
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10369
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_description       red
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.153
_refine_ls_goodness_of_fit_obs   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_restrained_S_obs      1.188
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.0906
_refine_ls_wR_factor_obs         0.0876
_reflns_number_observed          3501
_reflns_number_total             3945
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja040026g.cif
_cod_data_source_block           compound_4b_Xray
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4100012
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.12374(2) 0.158674(11) 0.780725(13) 0.01730(11) Uani 1 d . .
Si1 Si -0.02658(8) 0.04899(4) 0.72944(5) 0.0228(2) Uani 1 d . .
P1 P 0.28639(8) 0.12682(4) 0.68602(4) 0.0226(2) Uani 1 d . .
P2 P 0.04031(8) 0.24931(4) 0.66911(4) 0.0216(2) Uani 1 d . .
C1 C 0.0780(3) 0.17406(15) 0.9185(2) 0.0232(6) Uani 1 d . .
C2 C 0.1960(3) 0.11608(14) 0.9224(2) 0.0227(6) Uani 1 d . .
C3 C 0.3279(3) 0.15089(15) 0.8981(2) 0.0238(6) Uani 1 d . .
C4 C 0.2926(3) 0.23110(15) 0.8802(2) 0.0239(6) Uani 1 d . .
C5 C 0.1365(3) 0.24468(14) 0.8924(2) 0.0238(6) Uani 1 d . .
C6 C -0.0744(4) 0.1658(2) 0.9466(2) 0.0350(7) Uani 1 d . .
H6A H -0.0616(8) 0.1822(12) 1.0004(12) 0.052 Uiso 1 calc R .
H6B H -0.1042(15) 0.1152(10) 0.9433(13) 0.052 Uiso 1 calc R .
H6C H -0.1495(16) 0.1948(12) 0.9132(10) 0.052 Uiso 1 calc R .
C7 C 0.1953(3) 0.0357(2) 0.9578(2) 0.0316(7) Uani 1 d . .
H7A H 0.0905(18) 0.0173(6) 0.9490(11) 0.047 Uiso 1 calc R .
H7B H 0.2399(22) 0.0367(2) 1.0159(10) 0.047 Uiso 1 calc R .
H7C H 0.2549(21) 0.0022(6) 0.9307(10) 0.047 Uiso 1 calc R .
C8 C 0.4855(3) 0.1112(2) 0.9082(2) 0.0319(7) Uani 1 d . .
H8A H 0.5555(15) 0.1434(8) 0.8856(12) 0.048 Uiso 1 calc R .
H8B H 0.4724(5) 0.0627(10) 0.8792(12) 0.048 Uiso 1 calc R .
H8C H 0.5282(13) 0.1022(10) 0.9664(11) 0.048 Uiso 1 calc R .
C9 C 0.4070(3) 0.2941(2) 0.8689(2) 0.0336(7) Uani 1 d . .
H9A H 0.4370(19) 0.3224(9) 0.9192(9) 0.050 Uiso 1 calc R .
H9B H 0.3586(12) 0.3277(9) 0.8255(12) 0.050 Uiso 1 calc R .
H9C H 0.4967(20) 0.2715(4) 0.8551(13) 0.050 Uiso 1 calc R .
C10 C 0.0593(4) 0.3226(2) 0.8968(2) 0.0341(7) Uani 1 d . .
H10A H 0.1077(19) 0.3610(8) 0.8664(12) 0.051 Uiso 1 calc R .
H10B H 0.0729(22) 0.3384(6) 0.9553(11) 0.051 Uiso 1 calc R .
H10C H -0.0527(21) 0.3187(3) 0.8717(13) 0.051 Uiso 1 calc R .
C11 C -0.1597(3) 0.2388(2) 0.6050(2) 0.0315(6) Uani 1 d . .
H11A H -0.2364(13) 0.2443(11) 0.6407(6) 0.047 Uiso 1 calc R .
H11B H -0.1709(8) 0.1874(10) 0.5785(10) 0.047 Uiso 1 calc R .
H11C H -0.1784(9) 0.2790(9) 0.5615(10) 0.047 Uiso 1 calc R .
C12 C 0.0415(4) 0.3550(2) 0.6852(2) 0.0331(7) Uani 1 d . .
H12A H 0.1437(19) 0.3711(4) 0.7122(13) 0.050 Uiso 1 calc R .
H12B H -0.0304(23) 0.3679(3) 0.7190(12) 0.050 Uiso 1 calc R .
H12C H 0.0120(24) 0.3802(5) 0.6329(10) 0.050 Uiso 1 calc R .
C13 C 0.1573(3) 0.2466(2) 0.5865(2) 0.0301(6) Uani 1 d . .
H13A H 0.0913(14) 0.2643(4) 0.5320(12) 0.045 Uiso 1 calc R .
H13B H 0.2497(20) 0.2821(8) 0.6018(3) 0.045 Uiso 1 calc R .
C14 C 0.2134(4) 0.16340(15) 0.5781(2) 0.0282(6) Uani 1 d . .
H14A H 0.2961(19) 0.16262(15) 0.5475(8) 0.042 Uiso 1 calc R .
H14B H 0.1282(20) 0.1318(8) 0.5490(7) 0.042 Uiso 1 calc R .
C15 C 0.3358(3) 0.0263(2) 0.6652(2) 0.0311(6) Uani 1 d . .
H15A H 0.2413(16) -0.0022(6) 0.6443(12) 0.047 Uiso 1 calc R .
H15B H 0.3918(22) 0.0029(6) 0.7159(9) 0.047 Uiso 1 calc R .
H15C H 0.4000(21) 0.0257(2) 0.6244(11) 0.047 Uiso 1 calc R .
C16 C 0.4875(4) 0.1678(2) 0.7034(2) 0.0382(8) Uani 1 d . .
H16A H 0.4830(4) 0.2226(11) 0.7111(13) 0.057 Uiso 1 calc R .
H16B H 0.5319(14) 0.1571(11) 0.6560(11) 0.057 Uiso 1 calc R .
H16C H 0.5514(15) 0.1449(10) 0.7522(13) 0.057 Uiso 1 calc R .
C17 C -0.1443(3) -0.0118(2) 0.7920(2) 0.0335(7) Uani 1 d . .
H17A H -0.1306(4) 0.0093(5) 0.8476(13) 0.050 Uiso 1 calc R .
H17B H -0.2541(26) -0.0083(2) 0.7660(6) 0.050 Uiso 1 calc R .
C18 C -0.0953(4) -0.0975(2) 0.7982(2) 0.0505(9) Uani 1 d . .
H18A H -0.1479(25) -0.1242(7) 0.8375(14) 0.076 Uiso 1 calc R .
H18B H 0.0188(24) -0.1013(2) 0.8182(15) 0.076 Uiso 1 calc R .
H18C H -0.1255(26) -0.1217(6) 0.7429(12) 0.076 Uiso 1 calc R .
C19 C -0.0963(3) 0.0086(2) 0.6191(2) 0.0319(7) Uani 1 d . .
H19A H -0.0517(10) 0.0430(7) 0.5786(9) 0.048 Uiso 1 calc R .
H19B H -0.0487(11) -0.0455(11) 0.6173(2) 0.048 Uiso 1 calc R .
C20 C -0.2749(4) 0.0022(2) 0.5862(2) 0.0414(8) Uani 1 d . .
H20A H -0.2963(6) -0.0172(13) 0.5292(11) 0.062 Uiso 1 calc R .
H20B H -0.3225(10) 0.0530(9) 0.5873(13) 0.062 Uiso 1 calc R .
H20C H -0.3186(10) -0.0332(12) 0.6214(10) 0.062 Uiso 1 calc R .
H100 H -0.0851(32) 0.1439(14) 0.7421(18) 0.023(7) Uiso 1 d . .
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'
Mo Mo -1.6832 0.6857 '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
C4 Mo1 C3 36.02(9) . . ?
C4 Mo1 C5 35.95(9) . . ?
C3 Mo1 C5 59.42(9) . . ?
C4 Mo1 Si1 155.19(7) . . ?
C3 Mo1 Si1 121.15(7) . . ?
C5 Mo1 Si1 136.01(7) . . ?
C4 Mo1 P1 101.84(7) . . ?
C3 Mo1 P1 93.86(7) . . ?
C5 Mo1 P1 136.11(7) . . ?
Si1 Mo1 P1 86.88(3) . . ?
C4 Mo1 C2 59.12(9) . . ?
C3 Mo1 C2 35.23(9) . . ?
C5 Mo1 C2 58.51(9) . . ?
Si1 Mo1 C2 96.31(6) . . ?
P1 Mo1 C2 119.45(6) . . ?
C4 Mo1 C1 59.00(9) . . ?
C3 Mo1 C1 58.62(9) . . ?
C5 Mo1 C1 35.00(9) . . ?
Si1 Mo1 C1 103.52(7) . . ?
P1 Mo1 C1 152.21(7) . . ?
C2 Mo1 C1 34.81(9) . . ?
C4 Mo1 P2 103.12(7) . . ?
C3 Mo1 P2 136.11(7) . . ?
C5 Mo1 P2 97.87(7) . . ?
Si1 Mo1 P2 101.44(3) . . ?
P1 Mo1 P2 77.31(2) . . ?
C2 Mo1 P2 156.37(6) . . ?
C1 Mo1 P2 124.22(7) . . ?
C4 Mo1 H100 139.6(8) . . ?
C3 Mo1 H100 144.4(9) . . ?
C5 Mo1 H100 103.8(8) . . ?
Si1 Mo1 H100 47.2(8) . . ?
P1 Mo1 H100 115.7(9) . . ?
C2 Mo1 H100 109.4(9) . . ?
C1 Mo1 H100 89.3(9) . . ?
P2 Mo1 H100 73.0(8) . . ?
C19 Si1 C17 101.97(13) . . ?
C19 Si1 Mo1 132.19(10) . . ?
C17 Si1 Mo1 124.92(10) . . ?
C19 Si1 H100 114.4(10) . . ?
C17 Si1 H100 104.4(9) . . ?
Mo1 Si1 H100 49.9(9) . . ?
C15 P1 C14 101.02(13) . . ?
C15 P1 C16 97.92(13) . . ?
C14 P1 C16 97.87(15) . . ?
C15 P1 Mo1 122.37(9) . . ?
C14 P1 Mo1 114.25(9) . . ?
C16 P1 Mo1 119.14(10) . . ?
C11 P2 C12 98.92(14) . . ?
C11 P2 C13 100.52(13) . . ?
C12 P2 C13 98.14(13) . . ?
C11 P2 Mo1 117.77(9) . . ?
C12 P2 Mo1 123.06(10) . . ?
C13 P2 Mo1 114.41(9) . . ?
C5 C1 C2 108.3(2) . . ?
C5 C1 C6 124.8(2) . . ?
C2 C1 C6 126.5(2) . . ?
C5 C1 Mo1 70.67(14) . . ?
C2 C1 Mo1 72.52(15) . . ?
C6 C1 Mo1 128.0(2) . . ?
C3 C2 C1 107.9(2) . . ?
C3 C2 C7 124.4(2) . . ?
C1 C2 C7 127.0(2) . . ?
C3 C2 Mo1 70.18(15) . . ?
C1 C2 Mo1 72.67(14) . . ?
C7 C2 Mo1 129.5(2) . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 C8 123.0(2) . . ?
C4 C3 C8 127.6(2) . . ?
C2 C3 Mo1 74.59(15) . . ?
C4 C3 Mo1 71.50(15) . . ?
C8 C3 Mo1 129.3(2) . . ?
C3 C4 C5 107.3(2) . . ?
C3 C4 C9 126.9(2) . . ?
C5 C4 C9 124.6(2) . . ?
C3 C4 Mo1 72.48(15) . . ?
C5 C4 Mo1 72.96(14) . . ?
C9 C4 Mo1 129.8(2) . . ?
C1 C5 C4 108.2(2) . . ?
C1 C5 C10 123.8(2) . . ?
C4 C5 C10 126.6(2) . . ?
C1 C5 Mo1 74.32(14) . . ?
C4 C5 Mo1 71.08(14) . . ?
C10 C5 Mo1 130.9(2) . . ?
C1 C6 H6A 109.5(2) . . ?
C1 C6 H6B 109.5(2) . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5(2) . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.47(15) . . ?
C2 C7 H7B 109.47(14) . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.47(14) . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.47(15) . . ?
C3 C8 H8B 109.47(15) . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5(2) . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5(2) . . ?
C4 C9 H9B 109.47(15) . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5(2) . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5(2) . . ?
C5 C10 H10B 109.5(2) . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5(2) . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 109.47(9) . . ?
P2 C11 H11B 109.47(9) . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.47(9) . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C12 H12A 109.47(10) . . ?
P2 C12 H12B 109.47(10) . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.47(9) . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P2 108.9(2) . . ?
C14 C13 H13A 109.9(2) . . ?
P2 C13 H13A 109.91(9) . . ?
C14 C13 H13B 109.9(2) . . ?
P2 C13 H13B 109.91(9) . . ?
H13A C13 H13B 108.3 . . ?
C13 C14 P1 106.5(2) . . ?
C13 C14 H14A 110.42(14) . . ?
P1 C14 H14A 110.42(9) . . ?
C13 C14 H14B 110.4(2) . . ?
P1 C14 H14B 110.42(9) . . ?
H14A C14 H14B 108.6 . . ?
P1 C15 H15A 109.47(9) . . ?
P1 C15 H15B 109.47(10) . . ?
H15A C15 H15B 109.5 . . ?
P1 C15 H15C 109.47(9) . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C16 H16A 109.47(10) . . ?
P1 C16 H16B 109.47(10) . . ?
H16A C16 H16B 109.5 . . ?
P1 C16 H16C 109.47(11) . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Si1 113.0(2) . . ?
C18 C17 H17A 109.0(2) . . ?
Si1 C17 H17A 108.99(9) . . ?
C18 C17 H17B 109.0(2) . . ?
Si1 C17 H17B 108.99(10) . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5(2) . . ?
C17 C18 H18B 109.5(2) . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5(2) . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 Si1 116.8(2) . . ?
C20 C19 H19A 108.1(2) . . ?
Si1 C19 H19A 108.10(9) . . ?
C20 C19 H19B 108.1(2) . . ?
Si1 C19 H19B 108.10(9) . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 H20A 109.5(2) . . ?
C19 C20 H20B 109.5(2) . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5(2) . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
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
Mo1 C4 2.310(3) . ?
Mo1 C3 2.323(3) . ?
Mo1 C5 2.335(2) . ?
Mo1 Si1 2.3487(7) . ?
Mo1 P1 2.3730(7) . ?
Mo1 C2 2.380(2) . ?
Mo1 C1 2.382(3) . ?
Mo1 P2 2.3926(7) . ?
Mo1 H100 1.81(3) . ?
Si1 C19 1.907(3) . ?
Si1 C17 1.908(3) . ?
Si1 H100 1.74(2) . ?
P1 C15 1.835(3) . ?
P1 C14 1.852(3) . ?
P1 C16 1.852(3) . ?
P2 C11 1.838(3) . ?
P2 C12 1.839(3) . ?
P2 C13 1.856(3) . ?
C1 C5 1.419(4) . ?
C1 C2 1.424(4) . ?
C1 C6 1.500(4) . ?
C2 C3 1.424(4) . ?
C2 C7 1.502(3) . ?
C3 C4 1.432(4) . ?
C3 C8 1.509(4) . ?
C4 C5 1.434(4) . ?
C4 C9 1.510(4) . ?
C5 C10 1.510(4) . ?
C6 H6A 0.91(2) . ?
C6 H6B 0.91(2) . ?
C6 H6C 0.91(2) . ?
C7 H7A 0.95(2) . ?
C7 H7B 0.95(2) . ?
C7 H7C 0.95(2) . ?
C8 H8A 0.96(2) . ?
C8 H8B 0.96(2) . ?
C8 H8C 0.96(2) . ?
C9 H9A 0.94(2) . ?
C9 H9B 0.94(2) . ?
C9 H9C 0.94(2) . ?
C10 H10A 0.98(2) . ?
C10 H10B 0.98(2) . ?
C10 H10C 0.98(2) . ?
C11 H11A 0.98(2) . ?
C11 H11B 0.98(2) . ?
C11 H11C 0.98(2) . ?
C12 H12A 0.94(2) . ?
C12 H12B 0.94(2) . ?
C12 H12C 0.94(2) . ?
C13 C14 1.530(4) . ?
C13 H13A 1.00(2) . ?
C13 H13B 1.00(2) . ?
C14 H14A 0.96(2) . ?
C14 H14B 0.96(2) . ?
C15 H15A 0.96(2) . ?
C15 H15B 0.96(2) . ?
C15 H15C 0.96(2) . ?
C16 H16A 0.95(2) . ?
C16 H16B 0.95(2) . ?
C16 H16C 0.95(2) . ?
C17 C18 1.536(4) . ?
C17 H17A 0.96(2) . ?
C17 H17B 0.96(2) . ?
C18 H18A 0.98(2) . ?
C18 H18B 0.98(2) . ?
C18 H18C 0.98(2) . ?
C19 C20 1.535(4) . ?
C19 H19A 1.02(2) . ?
C19 H19B 1.02(2) . ?
C20 H20A 0.97(2) . ?
C20 H20B 0.97(2) . ?
C20 H20C 0.97(2) . ?
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
C4 Mo1 Si1 C19 -153.7(2) . . . . ?
C3 Mo1 Si1 C19 -134.54(15) . . . . ?
C5 Mo1 Si1 C19 148.73(15) . . . . ?
P1 Mo1 Si1 C19 -41.92(13) . . . . ?
C2 Mo1 Si1 C19 -161.22(14) . . . . ?
C1 Mo1 Si1 C19 164.17(14) . . . . ?
P2 Mo1 Si1 C19 34.46(13) . . . . ?
C4 Mo1 Si1 C17 39.3(2) . . . . ?
C3 Mo1 Si1 C17 58.50(14) . . . . ?
C5 Mo1 Si1 C17 -18.2(2) . . . . ?
P1 Mo1 Si1 C17 151.12(12) . . . . ?
C2 Mo1 Si1 C17 31.82(13) . . . . ?
C1 Mo1 Si1 C17 -2.79(14) . . . . ?
P2 Mo1 Si1 C17 -132.49(12) . . . . ?
C4 Mo1 P1 C15 118.30(13) . . . . ?
C3 Mo1 P1 C15 82.80(13) . . . . ?
C5 Mo1 P1 C15 131.10(15) . . . . ?
Si1 Mo1 P1 C15 -38.24(12) . . . . ?
C2 Mo1 P1 C15 57.24(14) . . . . ?
C1 Mo1 P1 C15 75.3(2) . . . . ?
P2 Mo1 P1 C15 -140.71(12) . . . . ?
C4 Mo1 P1 C14 -119.43(12) . . . . ?
C3 Mo1 P1 C14 -154.93(12) . . . . ?
C5 Mo1 P1 C14 -106.64(14) . . . . ?
Si1 Mo1 P1 C14 84.03(10) . . . . ?
C2 Mo1 P1 C14 179.51(12) . . . . ?
C1 Mo1 P1 C14 -162.5(2) . . . . ?
P2 Mo1 P1 C14 -18.44(10) . . . . ?
C4 Mo1 P1 C16 -4.40(14) . . . . ?
C3 Mo1 P1 C16 -39.90(14) . . . . ?
C5 Mo1 P1 C16 8.4(2) . . . . ?
Si1 Mo1 P1 C16 -160.94(12) . . . . ?
C2 Mo1 P1 C16 -65.46(14) . . . . ?
C1 Mo1 P1 C16 -47.4(2) . . . . ?
P2 Mo1 P1 C16 96.59(12) . . . . ?
C4 Mo1 P2 C11 -147.99(13) . . . . ?
C3 Mo1 P2 C11 -165.13(14) . . . . ?
C5 Mo1 P2 C11 -111.79(13) . . . . ?
Si1 Mo1 P2 C11 28.49(11) . . . . ?
P1 Mo1 P2 C11 112.60(11) . . . . ?
C2 Mo1 P2 C11 -109.4(2) . . . . ?
C1 Mo1 P2 C11 -86.74(13) . . . . ?
C4 Mo1 P2 C12 -24.50(15) . . . . ?
C3 Mo1 P2 C12 -41.6(2) . . . . ?
C5 Mo1 P2 C12 11.71(14) . . . . ?
Si1 Mo1 P2 C12 151.98(13) . . . . ?
P1 Mo1 P2 C12 -123.91(13) . . . . ?
C2 Mo1 P2 C12 14.1(2) . . . . ?
C1 Mo1 P2 C12 36.75(15) . . . . ?
C4 Mo1 P2 C13 94.26(12) . . . . ?
C3 Mo1 P2 C13 77.12(14) . . . . ?
C5 Mo1 P2 C13 130.46(12) . . . . ?
Si1 Mo1 P2 C13 -89.27(11) . . . . ?
P1 Mo1 P2 C13 -5.15(11) . . . . ?
C2 Mo1 P2 C13 132.8(2) . . . . ?
C1 Mo1 P2 C13 155.51(13) . . . . ?
C4 Mo1 C1 C5 37.97(15) . . . . ?
C3 Mo1 C1 C5 80.3(2) . . . . ?
C5 Mo1 C1 C5 0.000(1) . . . . ?
Si1 Mo1 C1 C5 -161.20(14) . . . . ?
P1 Mo1 C1 C5 89.2(2) . . . . ?
C2 Mo1 C1 C5 117.3(2) . . . . ?
P2 Mo1 C1 C5 -47.0(2) . . . . ?
C4 Mo1 C1 C2 -79.4(2) . . . . ?
C3 Mo1 C1 C2 -36.98(15) . . . . ?
C5 Mo1 C1 C2 -117.3(2) . . . . ?
Si1 Mo1 C1 C2 81.49(15) . . . . ?
P1 Mo1 C1 C2 -28.2(2) . . . . ?
C2 Mo1 C1 C2 0.000(2) . . . . ?
P2 Mo1 C1 C2 -164.29(12) . . . . ?
C4 Mo1 C1 C6 157.6(3) . . . . ?
C3 Mo1 C1 C6 -160.1(3) . . . . ?
C5 Mo1 C1 C6 119.6(3) . . . . ?
Si1 Mo1 C1 C6 -41.6(2) . . . . ?
P1 Mo1 C1 C6 -151.2(2) . . . . ?
C2 Mo1 C1 C6 -123.1(3) . . . . ?
P2 Mo1 C1 C6 72.6(2) . . . . ?
C5 C1 C2 C3 -0.3(3) . . . . ?
C6 C1 C2 C3 -173.6(3) . . . . ?
Mo1 C1 C2 C3 61.7(2) . . . . ?
C5 C1 C2 C7 171.1(2) . . . . ?
C6 C1 C2 C7 -2.1(4) . . . . ?
Mo1 C1 C2 C7 -126.9(3) . . . . ?
C5 C1 C2 Mo1 -62.0(2) . . . . ?
C6 C1 C2 Mo1 124.8(3) . . . . ?
Mo1 C1 C2 Mo1 0.000(1) . . . . ?
C4 Mo1 C2 C3 -38.11(15) . . . . ?
C3 Mo1 C2 C3 0.0 . . . . ?
C5 Mo1 C2 C3 -80.4(2) . . . . ?
Si1 Mo1 C2 C3 138.23(14) . . . . ?
P1 Mo1 C2 C3 48.3(2) . . . . ?
C1 Mo1 C2 C3 -117.1(2) . . . . ?
P2 Mo1 C2 C3 -83.1(2) . . . . ?
C4 Mo1 C2 C1 79.0(2) . . . . ?
C3 Mo1 C2 C1 117.1(2) . . . . ?
C5 Mo1 C2 C1 36.70(15) . . . . ?
Si1 Mo1 C2 C1 -104.67(14) . . . . ?
P1 Mo1 C2 C1 165.36(13) . . . . ?
C1 Mo1 C2 C1 0.000(2) . . . . ?
P2 Mo1 C2 C1 34.0(3) . . . . ?
C4 Mo1 C2 C7 -156.9(3) . . . . ?
C3 Mo1 C2 C7 -118.8(3) . . . . ?
C5 Mo1 C2 C7 160.8(3) . . . . ?
Si1 Mo1 C2 C7 19.4(2) . . . . ?
P1 Mo1 C2 C7 -70.6(2) . . . . ?
C1 Mo1 C2 C7 124.1(3) . . . . ?
P2 Mo1 C2 C7 158.0(2) . . . . ?
C1 C2 C3 C4 0.8(3) . . . . ?
C7 C2 C3 C4 -170.9(2) . . . . ?
Mo1 C2 C3 C4 64.1(2) . . . . ?
C1 C2 C3 C8 169.5(2) . . . . ?
C7 C2 C3 C8 -2.2(4) . . . . ?
Mo1 C2 C3 C8 -127.2(3) . . . . ?
C1 C2 C3 Mo1 -63.3(2) . . . . ?
C7 C2 C3 Mo1 125.0(2) . . . . ?
Mo1 C2 C3 Mo1 0.0 . . . . ?
C4 Mo1 C3 C2 115.7(2) . . . . ?
C5 Mo1 C3 C2 77.6(2) . . . . ?
Si1 Mo1 C3 C2 -50.7(2) . . . . ?
P1 Mo1 C3 C2 -139.37(14) . . . . ?
C2 Mo1 C3 C2 0.0 . . . . ?
C1 Mo1 C3 C2 36.53(14) . . . . ?
P2 Mo1 C3 C2 144.96(12) . . . . ?
C4 Mo1 C3 C4 0.000(1) . . . . ?
C5 Mo1 C3 C4 -38.16(15) . . . . ?
Si1 Mo1 C3 C4 -166.43(12) . . . . ?
P1 Mo1 C3 C4 104.89(14) . . . . ?
C2 Mo1 C3 C4 -115.7(2) . . . . ?
C1 Mo1 C3 C4 -79.2(2) . . . . ?
P2 Mo1 C3 C4 29.2(2) . . . . ?
C4 Mo1 C3 C8 -123.9(3) . . . . ?
C5 Mo1 C3 C8 -162.1(3) . . . . ?
Si1 Mo1 C3 C8 69.7(2) . . . . ?
P1 Mo1 C3 C8 -19.0(2) . . . . ?
C2 Mo1 C3 C8 120.3(3) . . . . ?
C1 Mo1 C3 C8 156.9(3) . . . . ?
P2 Mo1 C3 C8 -94.7(2) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C8 C3 C4 C5 -169.0(3) . . . . ?
Mo1 C3 C4 C5 65.2(2) . . . . ?
C2 C3 C4 C9 166.9(3) . . . . ?
C8 C3 C4 C9 -1.2(5) . . . . ?
Mo1 C3 C4 C9 -127.0(3) . . . . ?
C2 C3 C4 Mo1 -66.1(2) . . . . ?
C8 C3 C4 Mo1 125.8(3) . . . . ?
Mo1 C3 C4 Mo1 0.0 . . . . ?
C3 Mo1 C4 C3 0.000(1) . . . . ?
C5 Mo1 C4 C3 115.0(2) . . . . ?
Si1 Mo1 C4 C3 28.6(3) . . . . ?
P1 Mo1 C4 C3 -80.13(15) . . . . ?
C2 Mo1 C4 C3 37.26(15) . . . . ?
C1 Mo1 C4 C3 78.1(2) . . . . ?
P2 Mo1 C4 C3 -159.67(14) . . . . ?
C3 Mo1 C4 C5 -115.0(2) . . . . ?
C5 Mo1 C4 C5 0.0 . . . . ?
Si1 Mo1 C4 C5 -86.5(2) . . . . ?
P1 Mo1 C4 C5 164.84(13) . . . . ?
C2 Mo1 C4 C5 -77.8(2) . . . . ?
C1 Mo1 C4 C5 -36.95(14) . . . . ?
P2 Mo1 C4 C5 85.30(14) . . . . ?
C3 Mo1 C4 C9 123.8(3) . . . . ?
C5 Mo1 C4 C9 -121.2(3) . . . . ?
Si1 Mo1 C4 C9 152.4(2) . . . . ?
P1 Mo1 C4 C9 43.7(2) . . . . ?
C2 Mo1 C4 C9 161.0(3) . . . . ?
C1 Mo1 C4 C9 -158.1(3) . . . . ?
P2 Mo1 C4 C9 -35.9(3) . . . . ?
C2 C1 C5 C4 -0.3(3) . . . . ?
C6 C1 C5 C4 173.1(3) . . . . ?
Mo1 C1 C5 C4 -63.5(2) . . . . ?
C2 C1 C5 C10 -167.8(2) . . . . ?
C6 C1 C5 C10 5.6(4) . . . . ?
Mo1 C1 C5 C10 129.1(3) . . . . ?
C2 C1 C5 Mo1 63.2(2) . . . . ?
C6 C1 C5 Mo1 -123.4(3) . . . . ?
Mo1 C1 C5 Mo1 0.0 . . . . ?
C3 C4 C5 C1 0.7(3) . . . . ?
C9 C4 C5 C1 -167.5(2) . . . . ?
Mo1 C4 C5 C1 65.6(2) . . . . ?
C3 C4 C5 C10 167.8(3) . . . . ?
C9 C4 C5 C10 -0.4(4) . . . . ?
Mo1 C4 C5 C10 -127.4(3) . . . . ?
C3 C4 C5 Mo1 -64.8(2) . . . . ?
C9 C4 C5 Mo1 127.0(3) . . . . ?
Mo1 C4 C5 Mo1 0.0 . . . . ?
C4 Mo1 C5 C1 -116.1(2) . . . . ?
C3 Mo1 C5 C1 -77.8(2) . . . . ?
Si1 Mo1 C5 C1 26.8(2) . . . . ?
P1 Mo1 C5 C1 -137.74(13) . . . . ?
C2 Mo1 C5 C1 -36.49(15) . . . . ?
C1 Mo1 C5 C1 0.000(1) . . . . ?
P2 Mo1 C5 C1 142.40(14) . . . . ?
C4 Mo1 C5 C4 0.0 . . . . ?
C3 Mo1 C5 C4 38.24(14) . . . . ?
Si1 Mo1 C5 C4 142.90(13) . . . . ?
P1 Mo1 C5 C4 -21.7(2) . . . . ?
C2 Mo1 C5 C4 79.6(2) . . . . ?
C1 Mo1 C5 C4 116.1(2) . . . . ?
P2 Mo1 C5 C4 -101.52(14) . . . . ?
C4 Mo1 C5 C10 122.5(3) . . . . ?
C3 Mo1 C5 C10 160.7(3) . . . . ?
Si1 Mo1 C5 C10 -94.6(3) . . . . ?
P1 Mo1 C5 C10 100.8(3) . . . . ?
C2 Mo1 C5 C10 -157.9(3) . . . . ?
C1 Mo1 C5 C10 -121.4(3) . . . . ?
P2 Mo1 C5 C10 21.0(3) . . . . ?
C11 P2 C13 C14 -94.9(2) . . . . ?
C12 P2 C13 C14 164.4(2) . . . . ?
Mo1 P2 C13 C14 32.3(2) . . . . ?
P2 C13 C14 P1 -44.6(2) . . . . ?
C15 P1 C14 C13 176.4(2) . . . . ?
C16 P1 C14 C13 -83.9(2) . . . . ?
Mo1 P1 C14 C13 43.1(2) . . . . ?
C19 Si1 C17 C18 67.7(3) . . . . ?
Mo1 Si1 C17 C18 -122.2(2) . . . . ?
C17 Si1 C19 C20 49.7(3) . . . . ?
Mo1 Si1 C19 C20 -119.4(2) . . . . ?
