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#$Date: 2025-07-01 14:19:17 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1225 $
#$URL: svn://localhost/testcod/cif/4/10/00/4100016.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_4100016
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
 (\h5-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            'C123 H48 Mo P2 Si2'
_chemical_formula_weight         538.69
_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                 96.229(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0505(5)
_cell_length_b                   14.5815(8)
_cell_length_c                   21.9795(12)
_cell_measurement_reflns_used    4472
_cell_measurement_temperature    128(1)
_cell_measurement_theta_max      45
_cell_measurement_theta_min      4
_cell_volume                     2883.5(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      128(1)
_diffrn_measurement_device       SMART
_diffrn_measurement_method       '\w 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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            12724
_diffrn_reflns_theta_max         25.66
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_description       plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.964
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4861
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_obs          0.0425
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1117
_refine_ls_wR_factor_obs         0.1004
_reflns_number_observed          3379
_reflns_number_total             4861
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja040026g.cif
_cod_data_source_block           compound_8
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4100016
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_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0292(2) 0.0183(2) 0.0170(2) -0.0012(2) 0.00930(14) -0.0041(2)
P2 0.0231(6) 0.0219(6) 0.0362(7) 0.0007(5) 0.0071(5) -0.0017(5)
P1 0.0250(6) 0.0256(6) 0.0263(6) 0.0012(5) 0.0052(5) -0.0005(5)
Si1 0.0233(6) 0.0286(7) 0.0261(7) -0.0016(5) 0.0081(5) -0.0019(5)
Si2 0.0281(7) 0.0257(6) 0.0209(6) 0.0008(5) 0.0016(5) -0.0031(5)
C17 0.019(2) 0.015(2) 0.023(2) 0.001(2) -0.002(2) -0.003(2)
C5 0.041(3) 0.032(2) 0.019(2) -0.007(2) 0.008(2) -0.001(2)
C18 0.022(2) 0.022(2) 0.021(2) 0.002(2) 0.006(2) -0.001(2)
C13 0.038(3) 0.026(3) 0.081(4) 0.024(3) 0.010(3) 0.010(2)
C1 0.033(3) 0.032(3) 0.032(3) -0.015(2) 0.013(2) -0.002(2)
C12 0.072(4) 0.033(3) 0.051(3) 0.006(3) 0.029(3) 0.024(3)
C2 0.074(4) 0.025(3) 0.027(3) -0.010(2) -0.003(3) 0.011(3)
C10 0.104(5) 0.058(4) 0.023(3) -0.006(3) 0.007(3) 0.014(3)
C14 0.034(3) 0.024(3) 0.094(5) -0.006(3) 0.005(3) -0.003(2)
C4 0.040(3) 0.045(3) 0.044(3) -0.027(3) 0.020(2) -0.019(3)
C16 0.087(5) 0.067(4) 0.114(6) 0.042(4) -0.063(5) -0.045(4)
C3 0.106(5) 0.021(3) 0.027(3) -0.014(2) 0.036(3) -0.017(3)
C11 0.039(3) 0.072(4) 0.063(4) -0.014(3) -0.009(3) 0.018(3)
C15 0.121(6) 0.062(4) 0.155(7) -0.053(4) 0.111(5) -0.062(4)
C9 0.041(4) 0.118(6) 0.114(6) -0.080(5) 0.027(3) -0.032(4)
C7 0.174(8) 0.070(5) 0.065(5) -0.028(4) -0.036(5) 0.093(5)
C6 0.049(3) 0.081(4) 0.087(5) -0.056(4) 0.041(3) -0.019(3)
C19 0.037(3) 0.045(3) 0.031(3) -0.002(2) 0.015(2) 0.000(2)
C21 0.050(3) 0.044(3) 0.024(3) 0.007(2) 0.006(2) -0.004(2)
C20 0.039(3) 0.029(3) 0.070(4) 0.005(3) 0.017(3) 0.000(2)
C22 0.031(3) 0.065(4) 0.037(3) 0.013(3) 0.002(2) 0.007(3)
C23 0.072(4) 0.036(3) 0.053(4) 0.004(3) -0.024(3) -0.014(3)
C8 0.281(11) 0.032(3) 0.072(5) -0.018(3) 0.097(6) -0.070(5)
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 0.74446(4) 0.22513(2) 0.14648(2) 0.02101(13) Uani 1 d . .
P2 P 0.57496(12) 0.09843(7) 0.12808(6) 0.0268(3) Uani 1 d . .
P1 P 0.90399(12) 0.09257(7) 0.15424(5) 0.0255(3) Uani 1 d . .
Si1 Si 1.07784(13) 0.28485(8) 0.01908(5) 0.0256(3) Uani 1 d . .
Si2 Si 0.74337(13) 0.28972(8) -0.05259(5) 0.0250(3) Uani 1 d . .
C17 C 0.8187(4) 0.2474(3) 0.0692(2) 0.0194(9) Uani 1 d . .
C5 C 0.7733(5) 0.2735(3) 0.2502(2) 0.0302(10) Uani 1 d . .
C18 C 0.8748(4) 0.2757(3) 0.0182(2) 0.0213(9) Uani 1 d . .
C13 C 0.8042(5) -0.0143(3) 0.1668(3) 0.0479(14) Uani 1 d . .
H13A H 0.8645(5) -0.0668(3) 0.1584(3) 0.057 Uiso 1 calc R .
H13B H 0.7821(5) -0.0179(3) 0.2090(3) 0.057 Uiso 1 calc R .
C1 C 0.6288(5) 0.3004(3) 0.2270(2) 0.0319(11) Uani 1 d . .
C12 C 0.9975(6) 0.0584(3) 0.0887(2) 0.0504(14) Uani 1 d . .
H12A H 0.9286(6) 0.0609(3) 0.0523(2) 0.076 Uiso 1 calc R .
H12B H 1.0344(6) -0.0031(3) 0.0946(2) 0.076 Uiso 1 calc R .
H12C H 1.0790(6) 0.0992(3) 0.0845(2) 0.076 Uiso 1 calc R .
C2 C 0.6389(6) 0.3633(3) 0.1785(2) 0.0424(13) Uani 1 d . .
C10 C 0.8121(7) 0.2190(4) 0.3074(2) 0.062(2) Uani 1 d . .
H10A H 0.9176(7) 0.2094(4) 0.3135(2) 0.093 Uiso 1 calc R .
H10B H 0.7624(7) 0.1608(4) 0.3037(2) 0.093 Uiso 1 calc R .
H10C H 0.7812(7) 0.2518(4) 0.3417(2) 0.093 Uiso 1 calc R .
C14 C 0.6613(5) -0.0135(3) 0.1238(3) 0.051(2) Uani 1 d . .
H14A H 0.5947(5) -0.0609(3) 0.1354(3) 0.061 Uiso 1 calc R .
H14B H 0.6828(5) -0.0255(3) 0.0822(3) 0.061 Uiso 1 calc R .
C4 C 0.8754(5) 0.3219(3) 0.2168(2) 0.0419(13) Uani 1 d . .
C16 C 0.4465(7) 0.0986(4) 0.0588(3) 0.095(3) Uani 1 d . .
H16A H 0.4997(7) 0.1113(4) 0.0243(3) 0.142 Uiso 1 calc R .
H16B H 0.3722(7) 0.1449(4) 0.0618(3) 0.142 Uiso 1 calc R .
H16C H 0.3995(7) 0.0397(4) 0.0537(3) 0.142 Uiso 1 calc R .
C3 C 0.7918(7) 0.3780(3) 0.1733(2) 0.049(2) Uani 1 d . .
C11 C 1.0574(5) 0.0815(4) 0.2148(2) 0.059(2) Uani 1 d . .
H11A H 1.0239(5) 0.0978(4) 0.2533(2) 0.089 Uiso 1 calc R .
H11B H 1.1369(5) 0.1216(4) 0.2064(2) 0.089 Uiso 1 calc R .
H11C H 1.0923(5) 0.0193(4) 0.2165(2) 0.089 Uiso 1 calc R .
C15 C 0.4426(8) 0.0733(4) 0.1819(3) 0.105(3) Uani 1 d . .
H15A H 0.4933(8) 0.0705(4) 0.2225(3) 0.158 Uiso 1 calc R .
H15B H 0.3958(8) 0.0154(4) 0.1718(3) 0.158 Uiso 1 calc R .
H15C H 0.3685(8) 0.1206(4) 0.1799(3) 0.158 Uiso 1 calc R .
C9 C 1.0413(6) 0.3249(5) 0.2319(3) 0.090(3) Uani 1 d . .
H9A H 1.0711(6) 0.2800(5) 0.2628(3) 0.135 Uiso 1 calc R .
H9B H 1.0705(6) 0.3848(5) 0.2468(3) 0.135 Uiso 1 calc R .
H9C H 1.0884(6) 0.3117(5) 0.1958(3) 0.135 Uiso 1 calc R .
C7 C 0.5101(8) 0.4128(4) 0.1444(3) 0.107(3) Uani 1 d . .
H7A H 0.5455(8) 0.4515(4) 0.1137(3) 0.160 Uiso 1 calc R .
H7B H 0.4615(8) 0.4497(4) 0.1724(3) 0.160 Uiso 1 calc R .
H7C H 0.4409(8) 0.3690(4) 0.1252(3) 0.160 Uiso 1 calc R .
C6 C 0.4884(6) 0.2758(4) 0.2544(3) 0.070(2) Uani 1 d . .
H6A H 0.4045(6) 0.3023(4) 0.2302(3) 0.105 Uiso 1 calc R .
H6B H 0.4935(6) 0.2990(4) 0.2954(3) 0.105 Uiso 1 calc R .
H6C H 0.4776(6) 0.2103(4) 0.2549(3) 0.105 Uiso 1 calc R .
C19 C 1.1477(5) 0.2068(3) -0.0388(2) 0.0366(12) Uani 1 d . .
H19A H 1.2537(5) 0.2129(3) -0.0374(2) 0.055 Uiso 1 calc R .
H19B H 1.1023(5) 0.2229(3) -0.0789(2) 0.055 Uiso 1 calc R .
H19C H 1.1232(5) 0.1446(3) -0.0298(2) 0.055 Uiso 1 calc R .
C21 C 0.8219(5) 0.3617(3) -0.1115(2) 0.0392(12) Uani 1 d . .
H21A H 0.7505(5) 0.3669(3) -0.1469(2) 0.059 Uiso 1 calc R .
H21B H 0.9109(5) 0.3336(3) -0.1228(2) 0.059 Uiso 1 calc R .
H21C H 0.8449(5) 0.4216(3) -0.0950(2) 0.059 Uiso 1 calc R .
C20 C 1.1474(5) 0.4019(3) 0.0046(2) 0.0455(14) Uani 1 d . .
H20A H 1.2538(5) 0.4005(3) 0.0058(2) 0.068 Uiso 1 calc R .
H20B H 1.1195(5) 0.4431(3) 0.0354(2) 0.068 Uiso 1 calc R .
H20C H 1.1051(5) 0.4225(3) -0.0350(2) 0.068 Uiso 1 calc R .
C22 C 0.5666(5) 0.3454(4) -0.0351(2) 0.0444(13) Uani 1 d . .
H22A H 0.5009(5) 0.3519(4) -0.0722(2) 0.067 Uiso 1 calc R .
H22B H 0.5881(5) 0.4048(4) -0.0176(2) 0.067 Uiso 1 calc R .
H22C H 0.5200(5) 0.3081(4) -0.0067(2) 0.067 Uiso 1 calc R .
C23 C 0.7018(6) 0.1744(3) -0.0878(2) 0.056(2) Uani 1 d . .
H23A H 0.6342(6) 0.1812(3) -0.1243(2) 0.084 Uiso 1 calc R .
H23B H 0.6577(6) 0.1360(3) -0.0593(2) 0.084 Uiso 1 calc R .
H23C H 0.7924(6) 0.1468(3) -0.0979(2) 0.084 Uiso 1 calc R .
C8 C 0.8556(10) 0.4483(4) 0.1329(3) 0.123(4) Uani 1 d . .
H8A H 0.7763(10) 0.4773(4) 0.1074(3) 0.184 Uiso 1 calc R .
H8B H 0.9213(10) 0.4185(4) 0.1077(3) 0.184 Uiso 1 calc R .
H8C H 0.9098(10) 0.4936(4) 0.1580(3) 0.184 Uiso 1 calc R .
H1 H 1.1676(44) 0.2698(26) 0.0796(18) 0.035(12) Uiso 1 d . .
H100 H 0.6402(85) 0.2439(47) 0.0888(35) 0.148(29) 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
C17 Mo1 C4 106.5(2) . . ?
C17 Mo1 C3 89.4(2) . . ?
C4 Mo1 C3 35.4(2) . . ?
C17 Mo1 C2 108.1(2) . . ?
C4 Mo1 C2 58.6(2) . . ?
C3 Mo1 C2 35.1(2) . . ?
C17 Mo1 C5 141.9(2) . . ?
C4 Mo1 C5 35.4(2) . . ?
C3 Mo1 C5 58.4(2) . . ?
C2 Mo1 C5 57.9(2) . . ?
C17 Mo1 P2 105.00(11) . . ?
C4 Mo1 P2 148.05(13) . . ?
C3 Mo1 P2 150.7(2) . . ?
C2 Mo1 P2 115.61(14) . . ?
C5 Mo1 P2 113.00(11) . . ?
C17 Mo1 P1 86.17(12) . . ?
C4 Mo1 P1 100.49(14) . . ?
C3 Mo1 P1 131.1(2) . . ?
C2 Mo1 P1 156.89(12) . . ?
C5 Mo1 P1 99.67(11) . . ?
P2 Mo1 P1 76.23(4) . . ?
C17 Mo1 C1 142.4(2) . . ?
C4 Mo1 C1 57.7(2) . . ?
C3 Mo1 C1 57.5(2) . . ?
C2 Mo1 C1 34.4(2) . . ?
C5 Mo1 C1 34.14(15) . . ?
P2 Mo1 C1 98.80(11) . . ?
P1 Mo1 C1 128.11(12) . . ?
C17 Mo1 H100 58.5(29) . . ?
C4 Mo1 H100 132.1(26) . . ?
C3 Mo1 H100 96.8(26) . . ?
C2 Mo1 H100 82.0(27) . . ?
C5 Mo1 H100 137.8(28) . . ?
P2 Mo1 H100 70.9(27) . . ?
P1 Mo1 H100 121.1(27) . . ?
C1 Mo1 H100 104.5(28) . . ?
C15 P2 C16 98.0(4) . . ?
C15 P2 C14 99.9(3) . . ?
C16 P2 C14 101.4(3) . . ?
C15 P2 Mo1 120.0(2) . . ?
C16 P2 Mo1 118.6(2) . . ?
C14 P2 Mo1 115.4(2) . . ?
C12 P1 C11 99.8(2) . . ?
C12 P1 C13 99.5(2) . . ?
C11 P1 C13 99.4(2) . . ?
C12 P1 Mo1 119.4(2) . . ?
C11 P1 Mo1 121.8(2) . . ?
C13 P1 Mo1 113.0(2) . . ?
C18 Si1 C20 114.9(2) . . ?
C18 Si1 C19 111.1(2) . . ?
C20 Si1 C19 107.3(2) . . ?
C18 Si1 H1 116.3(16) . . ?
C20 Si1 H1 97.2(15) . . ?
C19 Si1 H1 108.9(15) . . ?
C18 Si2 C21 112.6(2) . . ?
C18 Si2 C22 111.0(2) . . ?
C21 Si2 C22 107.3(2) . . ?
C18 Si2 C23 109.1(2) . . ?
C21 Si2 C23 107.0(2) . . ?
C22 Si2 C23 109.7(2) . . ?
C18 C17 Mo1 171.5(3) . . ?
C1 C5 C4 107.6(4) . . ?
C1 C5 C10 125.3(4) . . ?
C4 C5 C10 126.1(5) . . ?
C1 C5 Mo1 74.5(2) . . ?
C4 C5 Mo1 70.2(2) . . ?
C10 C5 Mo1 129.8(3) . . ?
C17 C18 Si1 118.7(3) . . ?
C17 C18 Si2 117.7(3) . . ?
Si1 C18 Si2 123.1(2) . . ?
C14 C13 P1 107.4(3) . . ?
C14 C13 H13A 110.2(3) . . ?
P1 C13 H13A 110.2(2) . . ?
C14 C13 H13B 110.2(3) . . ?
P1 C13 H13B 110.2(2) . . ?
H13A C13 H13B 108.5 . . ?
C5 C1 C2 108.7(4) . . ?
C5 C1 C6 125.4(5) . . ?
C2 C1 C6 125.5(5) . . ?
C5 C1 Mo1 71.3(2) . . ?
C2 C1 Mo1 71.0(3) . . ?
C6 C1 Mo1 129.4(3) . . ?
P1 C12 H12A 109.5(2) . . ?
P1 C12 H12B 109.5(2) . . ?
H12A C12 H12B 109.5 . . ?
P1 C12 H12C 109.5(2) . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C2 C3 107.6(4) . . ?
C1 C2 C7 125.3(6) . . ?
C3 C2 C7 126.8(5) . . ?
C1 C2 Mo1 74.6(2) . . ?
C3 C2 Mo1 71.1(3) . . ?
C7 C2 Mo1 125.2(3) . . ?
C5 C10 H10A 109.5(3) . . ?
C5 C10 H10B 109.5(3) . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5(3) . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C14 P2 108.4(3) . . ?
C13 C14 H14A 110.0(3) . . ?
P2 C14 H14A 110.0(2) . . ?
C13 C14 H14B 110.0(3) . . ?
P2 C14 H14B 110.0(2) . . ?
H14A C14 H14B 108.4 . . ?
C3 C4 C5 107.8(4) . . ?
C3 C4 C9 125.5(5) . . ?
C5 C4 C9 125.9(5) . . ?
C3 C4 Mo1 72.9(3) . . ?
C5 C4 Mo1 74.4(2) . . ?
C9 C4 Mo1 126.2(3) . . ?
P2 C16 H16A 109.5(2) . . ?
P2 C16 H16B 109.5(3) . . ?
H16A C16 H16B 109.5 . . ?
P2 C16 H16C 109.5(2) . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 C8 125.4(6) . . ?
C2 C3 C8 126.1(6) . . ?
C4 C3 Mo1 71.8(3) . . ?
C2 C3 Mo1 73.8(3) . . ?
C8 C3 Mo1 124.8(3) . . ?
P1 C11 H11A 109.5(2) . . ?
P1 C11 H11B 109.5(2) . . ?
H11A C11 H11B 109.5 . . ?
P1 C11 H11C 109.5(2) . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
P2 C15 H15A 109.5(3) . . ?
P2 C15 H15B 109.5(2) . . ?
H15A C15 H15B 109.5 . . ?
P2 C15 H15C 109.5(2) . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C9 H9A 109.5(4) . . ?
C4 C9 H9B 109.5(3) . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5(3) . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C7 H7A 109.5(4) . . ?
C2 C7 H7B 109.5(3) . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5(3) . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5(3) . . ?
C1 C6 H6B 109.5(3) . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5(3) . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C19 H19A 109.47(14) . . ?
Si1 C19 H19B 109.47(15) . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.47(15) . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C21 H21A 109.47(14) . . ?
Si2 C21 H21B 109.5(2) . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5(2) . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C20 H20A 109.47(15) . . ?
Si1 C20 H20B 109.5(2) . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5(2) . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C22 H22A 109.47(14) . . ?
Si2 C22 H22B 109.5(2) . . ?
H22A C22 H22B 109.5 . . ?
Si2 C22 H22C 109.5(2) . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si2 C23 H23A 109.47(15) . . ?
Si2 C23 H23B 109.5(2) . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5(2) . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C3 C8 H8A 109.5(4) . . ?
C3 C8 H8B 109.5(3) . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5(3) . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 C17 1.920(4) . ?
Mo1 C4 2.320(4) . ?
Mo1 C3 2.334(4) . ?
Mo1 C2 2.369(4) . ?
Mo1 C5 2.374(4) . ?
Mo1 P2 2.4074(11) . ?
Mo1 P1 2.4077(12) . ?
Mo1 C1 2.416(4) . ?
Mo1 H100 1.52(8) . ?
P2 C15 1.810(5) . ?
P2 C16 1.813(5) . ?
P2 C14 1.817(5) . ?
P1 C12 1.819(5) . ?
P1 C11 1.823(5) . ?
P1 C13 1.837(5) . ?
Si1 C18 1.840(4) . ?
Si1 C20 1.859(4) . ?
Si1 C19 1.867(4) . ?
Si1 H1 1.50(4) . ?
Si2 C18 1.865(4) . ?
Si2 C21 1.866(4) . ?
Si2 C22 1.871(5) . ?
Si2 C23 1.872(5) . ?
C17 C18 1.345(5) . ?
C5 C1 1.407(6) . ?
C5 C4 1.429(6) . ?
C5 C10 1.496(6) . ?
C13 C14 1.517(6) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C1 C2 1.416(6) . ?
C1 C6 1.507(6) . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C2 C3 1.418(7) . ?
C2 C7 1.501(7) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C4 C3 1.413(7) . ?
C4 C9 1.503(7) . ?
C16 H16A 0.96 . ?
C16 H16B 0.96 . ?
C16 H16C 0.96 . ?
C3 C8 1.511(7) . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C15 H15A 0.96 . ?
C15 H15B 0.96 . ?
C15 H15C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
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
C17 Mo1 P2 C15 -163.7(3) . . . . ?
C4 Mo1 P2 C15 26.4(4) . . . . ?
C3 Mo1 P2 C15 -46.6(4) . . . . ?
C2 Mo1 P2 C15 -44.7(3) . . . . ?
C5 Mo1 P2 C15 19.4(3) . . . . ?
P1 Mo1 P2 C15 114.2(3) . . . . ?
C1 Mo1 P2 C15 -13.0(3) . . . . ?
C17 Mo1 P2 C16 -43.7(3) . . . . ?
C4 Mo1 P2 C16 146.3(4) . . . . ?
C3 Mo1 P2 C16 73.4(4) . . . . ?
C2 Mo1 P2 C16 75.3(3) . . . . ?
C5 Mo1 P2 C16 139.3(3) . . . . ?
P1 Mo1 P2 C16 -125.9(3) . . . . ?
C1 Mo1 P2 C16 106.9(3) . . . . ?
C17 Mo1 P2 C14 76.8(2) . . . . ?
C4 Mo1 P2 C14 -93.1(3) . . . . ?
C3 Mo1 P2 C14 -166.1(3) . . . . ?
C2 Mo1 P2 C14 -164.2(2) . . . . ?
C5 Mo1 P2 C14 -100.2(2) . . . . ?
P1 Mo1 P2 C14 -5.3(2) . . . . ?
C1 Mo1 P2 C14 -132.6(2) . . . . ?
C17 Mo1 P1 C12 -8.6(2) . . . . ?
C4 Mo1 P1 C12 -114.6(2) . . . . ?
C3 Mo1 P1 C12 -94.5(3) . . . . ?
C2 Mo1 P1 C12 -138.1(4) . . . . ?
C5 Mo1 P1 C12 -150.6(2) . . . . ?
P2 Mo1 P1 C12 97.9(2) . . . . ?
C1 Mo1 P1 C12 -171.6(2) . . . . ?
C17 Mo1 P1 C11 116.8(3) . . . . ?
C4 Mo1 P1 C11 10.8(3) . . . . ?
C3 Mo1 P1 C11 31.0(3) . . . . ?
C2 Mo1 P1 C11 -12.6(4) . . . . ?
C5 Mo1 P1 C11 -25.2(3) . . . . ?
P2 Mo1 P1 C11 -136.7(2) . . . . ?
C1 Mo1 P1 C11 -46.2(3) . . . . ?
C17 Mo1 P1 C13 -125.0(2) . . . . ?
C4 Mo1 P1 C13 128.9(2) . . . . ?
C3 Mo1 P1 C13 149.1(2) . . . . ?
C2 Mo1 P1 C13 105.5(4) . . . . ?
C5 Mo1 P1 C13 92.9(2) . . . . ?
P2 Mo1 P1 C13 -18.6(2) . . . . ?
C1 Mo1 P1 C13 71.9(2) . . . . ?
C4 Mo1 C17 C18 -29.5(22) . . . . ?
C3 Mo1 C17 C18 1.9(22) . . . . ?
C2 Mo1 C17 C18 32.1(22) . . . . ?
C5 Mo1 C17 C18 -28.5(23) . . . . ?
P2 Mo1 C17 C18 156.0(21) . . . . ?
P1 Mo1 C17 C18 -129.3(22) . . . . ?
C1 Mo1 C17 C18 28.6(23) . . . . ?
C17 Mo1 C5 C1 114.0(3) . . . . ?
C4 Mo1 C5 C1 115.7(4) . . . . ?
C3 Mo1 C5 C1 77.6(3) . . . . ?
C2 Mo1 C5 C1 36.0(3) . . . . ?
P2 Mo1 C5 C1 -70.7(3) . . . . ?
P1 Mo1 C5 C1 -149.8(2) . . . . ?
C1 Mo1 C5 C1 0.000(1) . . . . ?
C17 Mo1 C5 C4 -1.6(4) . . . . ?
C4 Mo1 C5 C4 0.0 . . . . ?
C3 Mo1 C5 C4 -38.1(3) . . . . ?
C2 Mo1 C5 C4 -79.7(3) . . . . ?
P2 Mo1 C5 C4 173.6(3) . . . . ?
P1 Mo1 C5 C4 94.5(3) . . . . ?
C1 Mo1 C5 C4 -115.7(4) . . . . ?
C17 Mo1 C5 C10 -122.6(5) . . . . ?
C4 Mo1 C5 C10 -121.0(6) . . . . ?
C3 Mo1 C5 C10 -159.1(5) . . . . ?
C2 Mo1 C5 C10 159.3(5) . . . . ?
P2 Mo1 C5 C10 52.6(5) . . . . ?
P1 Mo1 C5 C10 -26.5(5) . . . . ?
C1 Mo1 C5 C10 123.3(6) . . . . ?
Mo1 C17 C18 Si1 78.0(22) . . . . ?
Mo1 C17 C18 Si2 -109.4(21) . . . . ?
C20 Si1 C18 C17 -119.2(4) . . . . ?
C19 Si1 C18 C17 118.8(3) . . . . ?
C20 Si1 C18 Si2 68.6(3) . . . . ?
C19 Si1 C18 Si2 -53.4(3) . . . . ?
C21 Si2 C18 C17 162.4(3) . . . . ?
C22 Si2 C18 C17 42.1(4) . . . . ?
C23 Si2 C18 C17 -78.9(4) . . . . ?
C21 Si2 C18 Si1 -25.4(3) . . . . ?
C22 Si2 C18 Si1 -145.7(3) . . . . ?
C23 Si2 C18 Si1 93.3(3) . . . . ?
C12 P1 C13 C14 -83.7(4) . . . . ?
C11 P1 C13 C14 174.6(4) . . . . ?
Mo1 P1 C13 C14 44.1(4) . . . . ?
C4 C5 C1 C2 1.4(5) . . . . ?
C10 C5 C1 C2 170.4(4) . . . . ?
Mo1 C5 C1 C2 -61.5(3) . . . . ?
C4 C5 C1 C6 -171.5(4) . . . . ?
C10 C5 C1 C6 -2.6(7) . . . . ?
Mo1 C5 C1 C6 125.6(4) . . . . ?
C4 C5 C1 Mo1 62.9(3) . . . . ?
C10 C5 C1 Mo1 -128.2(5) . . . . ?
Mo1 C5 C1 Mo1 0.0 . . . . ?
C17 Mo1 C1 C5 -112.5(3) . . . . ?
C4 Mo1 C1 C5 -38.1(3) . . . . ?
C3 Mo1 C1 C5 -80.3(3) . . . . ?
C2 Mo1 C1 C5 -118.3(4) . . . . ?
C5 Mo1 C1 C5 0.000(1) . . . . ?
P2 Mo1 C1 C5 118.4(2) . . . . ?
P1 Mo1 C1 C5 39.1(3) . . . . ?
C17 Mo1 C1 C2 5.8(4) . . . . ?
C4 Mo1 C1 C2 80.2(3) . . . . ?
C3 Mo1 C1 C2 38.1(3) . . . . ?
C2 Mo1 C1 C2 0.000(1) . . . . ?
C5 Mo1 C1 C2 118.3(4) . . . . ?
P2 Mo1 C1 C2 -123.2(3) . . . . ?
P1 Mo1 C1 C2 157.4(2) . . . . ?
C17 Mo1 C1 C6 126.6(5) . . . . ?
C4 Mo1 C1 C6 -159.0(6) . . . . ?
C3 Mo1 C1 C6 158.8(6) . . . . ?
C2 Mo1 C1 C6 120.8(6) . . . . ?
C5 Mo1 C1 C6 -120.9(6) . . . . ?
P2 Mo1 C1 C6 -2.5(5) . . . . ?
P1 Mo1 C1 C6 -81.8(5) . . . . ?
C5 C1 C2 C3 -2.3(5) . . . . ?
C6 C1 C2 C3 170.7(4) . . . . ?
Mo1 C1 C2 C3 -63.9(3) . . . . ?
C5 C1 C2 C7 -175.8(4) . . . . ?
C6 C1 C2 C7 -2.8(7) . . . . ?
Mo1 C1 C2 C7 122.6(5) . . . . ?
C5 C1 C2 Mo1 61.7(3) . . . . ?
C6 C1 C2 Mo1 -125.4(4) . . . . ?
Mo1 C1 C2 Mo1 0.0 . . . . ?
C17 Mo1 C2 C1 -176.3(3) . . . . ?
C4 Mo1 C2 C1 -77.6(3) . . . . ?
C3 Mo1 C2 C1 -115.2(4) . . . . ?
C5 Mo1 C2 C1 -35.7(3) . . . . ?
P2 Mo1 C2 C1 66.5(3) . . . . ?
P1 Mo1 C2 C1 -50.4(5) . . . . ?
C1 Mo1 C2 C1 0.000(1) . . . . ?
C17 Mo1 C2 C3 -61.1(3) . . . . ?
C4 Mo1 C2 C3 37.5(3) . . . . ?
C3 Mo1 C2 C3 0.0 . . . . ?
C5 Mo1 C2 C3 79.5(3) . . . . ?
P2 Mo1 C2 C3 -178.4(2) . . . . ?
P1 Mo1 C2 C3 64.8(5) . . . . ?
C1 Mo1 C2 C3 115.2(4) . . . . ?
C17 Mo1 C2 C7 61.1(6) . . . . ?
C4 Mo1 C2 C7 159.8(6) . . . . ?
C3 Mo1 C2 C7 122.2(7) . . . . ?
C5 Mo1 C2 C7 -158.3(6) . . . . ?
P2 Mo1 C2 C7 -56.2(6) . . . . ?
P1 Mo1 C2 C7 -173.0(4) . . . . ?
C1 Mo1 C2 C7 -122.6(7) . . . . ?
P1 C13 C14 P2 -46.1(4) . . . . ?
C15 P2 C14 C13 -97.1(4) . . . . ?
C16 P2 C14 C13 162.5(4) . . . . ?
Mo1 P2 C14 C13 33.0(4) . . . . ?
C1 C5 C4 C3 0.0(5) . . . . ?
C10 C5 C4 C3 -168.8(4) . . . . ?
Mo1 C5 C4 C3 65.7(3) . . . . ?
C1 C5 C4 C9 170.6(4) . . . . ?
C10 C5 C4 C9 1.8(8) . . . . ?
Mo1 C5 C4 C9 -123.7(5) . . . . ?
C1 C5 C4 Mo1 -65.7(3) . . . . ?
C10 C5 C4 Mo1 125.4(4) . . . . ?
Mo1 C5 C4 Mo1 0.0 . . . . ?
C17 Mo1 C4 C3 64.2(3) . . . . ?
C3 Mo1 C4 C3 0.000(1) . . . . ?
C2 Mo1 C4 C3 -37.2(3) . . . . ?
C5 Mo1 C4 C3 -114.7(4) . . . . ?
P2 Mo1 C4 C3 -125.9(3) . . . . ?
P1 Mo1 C4 C3 153.3(3) . . . . ?
C1 Mo1 C4 C3 -78.0(3) . . . . ?
C17 Mo1 C4 C5 179.0(3) . . . . ?
C3 Mo1 C4 C5 114.7(4) . . . . ?
C2 Mo1 C4 C5 77.5(3) . . . . ?
C5 Mo1 C4 C5 0.0 . . . . ?
P2 Mo1 C4 C5 -11.2(4) . . . . ?
P1 Mo1 C4 C5 -92.0(3) . . . . ?
C1 Mo1 C4 C5 36.7(3) . . . . ?
C17 Mo1 C4 C9 -57.6(6) . . . . ?
C3 Mo1 C4 C9 -121.9(7) . . . . ?
C2 Mo1 C4 C9 -159.1(6) . . . . ?
C5 Mo1 C4 C9 123.4(7) . . . . ?
P2 Mo1 C4 C9 112.2(5) . . . . ?
P1 Mo1 C4 C9 31.4(5) . . . . ?
C1 Mo1 C4 C9 160.1(6) . . . . ?
C5 C4 C3 C2 -1.4(5) . . . . ?
C9 C4 C3 C2 -172.1(4) . . . . ?
Mo1 C4 C3 C2 65.3(3) . . . . ?
C5 C4 C3 C8 173.1(4) . . . . ?
C9 C4 C3 C8 2.5(8) . . . . ?
Mo1 C4 C3 C8 -120.2(5) . . . . ?
C5 C4 C3 Mo1 -66.7(3) . . . . ?
C9 C4 C3 Mo1 122.6(5) . . . . ?
Mo1 C4 C3 Mo1 0.0 . . . . ?
C1 C2 C3 C4 2.2(5) . . . . ?
C7 C2 C3 C4 175.6(4) . . . . ?
Mo1 C2 C3 C4 -64.0(3) . . . . ?
C1 C2 C3 C8 -172.2(4) . . . . ?
C7 C2 C3 C8 1.2(8) . . . . ?
Mo1 C2 C3 C8 121.5(5) . . . . ?
C1 C2 C3 Mo1 66.2(3) . . . . ?
C7 C2 C3 Mo1 -120.4(5) . . . . ?
Mo1 C2 C3 Mo1 0.0 . . . . ?
C17 Mo1 C3 C4 -120.3(3) . . . . ?
C4 Mo1 C3 C4 0.000(1) . . . . ?
C2 Mo1 C3 C4 116.0(4) . . . . ?
C5 Mo1 C3 C4 38.2(3) . . . . ?
P2 Mo1 C3 C4 119.0(3) . . . . ?
P1 Mo1 C3 C4 -35.9(3) . . . . ?
C1 Mo1 C3 C4 78.7(3) . . . . ?
C17 Mo1 C3 C2 123.7(3) . . . . ?
C4 Mo1 C3 C2 -116.0(4) . . . . ?
C2 Mo1 C3 C2 0.0 . . . . ?
C5 Mo1 C3 C2 -77.9(3) . . . . ?
P2 Mo1 C3 C2 3.0(5) . . . . ?
P1 Mo1 C3 C2 -151.9(2) . . . . ?
C1 Mo1 C3 C2 -37.3(3) . . . . ?
C17 Mo1 C3 C8 0.6(6) . . . . ?
C4 Mo1 C3 C8 120.9(8) . . . . ?
C2 Mo1 C3 C8 -123.0(8) . . . . ?
C5 Mo1 C3 C8 159.1(7) . . . . ?
P2 Mo1 C3 C8 -120.0(6) . . . . ?
P1 Mo1 C3 C8 85.1(6) . . . . ?
C1 Mo1 C3 C8 -160.4(7) . . . . ?