#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:40:07 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/42/1574209.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_1574209
loop_
_publ_author_name
'Tomer, Kanishk'
'Schnakenburg, Gregor'
'Das, Ujjal'
'Filippou, Alexander C.'
_publ_section_title
;
 Metal--silicon triple bonds: reactivity of the silylidyne complexes
 [Cp*(CO)2M≡Si--Tbb] (M = Cr -- W)
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              7773
_journal_page_last               7793
_journal_paper_doi               10.1039/D5SC01063B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C56 H86 Mo N2 O4 Si5'
_chemical_formula_sum            'C56 H86 Mo N2 O4 Si5'
_chemical_formula_weight         1087.65
_chemical_name_systematic        KT-54
_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     dual
_audit_creation_date             2021-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-02-04 deposited with the CCDC.	2025-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.7959(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6764(3)
_cell_length_b                   15.6767(3)
_cell_length_c                   26.4415(4)
_cell_measurement_reflns_used    11556
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.60
_cell_volume                     6070.25(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40392
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.008
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11285
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8017
_reflns_number_total             11285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01063b2.cif
_cod_data_source_block           2-Mo
_cod_depositor_comments
'Adding full bibliography for 1574207--1574214.cif.'
_cod_original_cell_volume        6070.28(17)
_cod_database_code               1574209
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.932
_shelx_estimated_absorpt_t_min   0.882
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C28(H28), C30(H30), C40(H40), C42(H42)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C52(H52A,H52B,H52C), C53(H53A,
 H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo 0.85498(2) 0.43188(2) 0.66912(2) 0.02082(7) Uani 1 1 d . . . . .
Si1 Si 0.77402(5) 0.29033(4) 0.67629(3) 0.02012(16) Uani 1 1 d . . . . .
Si2 Si 0.59798(5) 0.34714(5) 0.52802(3) 0.03138(19) Uani 1 1 d . . . . .
Si3 Si 0.65147(5) 0.15129(4) 0.55256(3) 0.02555(17) Uani 1 1 d . . . . .
Si4 Si 0.59818(5) 0.36795(5) 0.81624(3) 0.03316(19) Uani 1 1 d . . . . .
Si5 Si 0.64790(5) 0.16986(5) 0.80059(3) 0.03200(19) Uani 1 1 d . . . . .
O1 O 0.82306(11) 0.22074(10) 0.72201(6) 0.0225(4) Uani 1 1 d . . . . .
O2 O 0.81404(11) 0.20448(10) 0.64101(6) 0.0217(4) Uani 1 1 d . . . . .
O3 O 0.64975(12) 0.48284(11) 0.67664(7) 0.0330(5) Uani 1 1 d . . . . .
O4 O 0.88895(13) 0.33677(12) 0.56810(7) 0.0337(5) Uani 1 1 d . . . . .
N1 N 0.89006(14) 0.09819(13) 0.69273(8) 0.0255(5) Uani 1 1 d . . . . .
N2 N 0.81810(15) 0.57882(14) 0.58603(9) 0.0296(5) Uani 1 1 d . . . . .
C1 C 0.64586(16) 0.27825(15) 0.67449(9) 0.0208(5) Uani 1 1 d . . . . .
C2 C 0.59615(16) 0.26972(14) 0.62689(10) 0.0206(5) Uani 1 1 d . . . . .
C3 C 0.50107(17) 0.26429(15) 0.62506(10) 0.0252(6) Uani 1 1 d . . . . .
H3 H 0.4687 0.2578 0.5930 0.030 Uiso 1 1 calc R . . . .
C4 C 0.45177(17) 0.26791(16) 0.66800(10) 0.0269(6) Uani 1 1 d . . . . .
C5 C 0.50118(17) 0.27472(16) 0.71441(10) 0.0275(6) Uani 1 1 d . . . . .
H5 H 0.4689 0.2757 0.7444 0.033 Uiso 1 1 calc R . . . .
C6 C 0.59675(17) 0.28015(15) 0.71890(10) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.64148(17) 0.26558(15) 0.57673(9) 0.0228(6) Uani 1 1 d . . . . .
H7 H 0.7061 0.2832 0.5856 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5952(3) 0.45444(18) 0.55750(13) 0.0591(11) Uani 1 1 d . . . . .
H8A H 0.5520 0.4543 0.5842 0.089 Uiso 1 1 calc GR . . . .
H8B H 0.5759 0.4967 0.5317 0.089 Uiso 1 1 calc GR . . . .
H8C H 0.6563 0.4690 0.5722 0.089 Uiso 1 1 calc GR . . . .
C9 C 0.6799(3) 0.3507(2) 0.47709(12) 0.0600(10) Uani 1 1 d . . . . .
H9A H 0.7417 0.3609 0.4922 0.090 Uiso 1 1 calc GR . . . .
H9B H 0.6627 0.3970 0.4534 0.090 Uiso 1 1 calc GR . . . .
H9C H 0.6783 0.2963 0.4589 0.090 Uiso 1 1 calc GR . . . .
C10 C 0.4815(2) 0.3272(2) 0.49717(13) 0.0515(9) Uani 1 1 d . . . . .
H10A H 0.4746 0.2663 0.4894 0.077 Uiso 1 1 calc GR . . . .
H10B H 0.4737 0.3603 0.4657 0.077 Uiso 1 1 calc GR . . . .
H10C H 0.4353 0.3446 0.5202 0.077 Uiso 1 1 calc GR . . . .
C11 C 0.6456(2) 0.07283(16) 0.60510(11) 0.0350(7) Uani 1 1 d . . . . .
H11A H 0.6945 0.0846 0.6312 0.052 Uiso 1 1 calc GR . . . .
H11B H 0.6529 0.0150 0.5919 0.052 Uiso 1 1 calc GR . . . .
H11C H 0.5863 0.0776 0.6199 0.052 Uiso 1 1 calc GR . . . .
C12 C 0.76180(19) 0.14063(18) 0.52190(11) 0.0346(7) Uani 1 1 d . . . . .
H12A H 0.7745 0.1936 0.5040 0.052 Uiso 1 1 calc GR . . . .
H12B H 0.7577 0.0932 0.4977 0.052 Uiso 1 1 calc GR . . . .
H12C H 0.8111 0.1296 0.5479 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.5560(2) 0.12088(18) 0.50535(11) 0.0379(7) Uani 1 1 d . . . . .
H13A H 0.4975 0.1279 0.5207 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.5633 0.0612 0.4953 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.5574 0.1576 0.4754 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.34730(18) 0.2678(2) 0.66286(11) 0.0376(7) Uani 1 1 d . . . . .
C15 C 0.3151(2) 0.3455(2) 0.63116(14) 0.0551(10) Uani 1 1 d . . . . .
H15A H 0.3344 0.3979 0.6491 0.083 Uiso 1 1 calc GR . . . .
H15B H 0.2484 0.3445 0.6259 0.083 Uiso 1 1 calc GR . . . .
H15C H 0.3421 0.3436 0.5983 0.083 Uiso 1 1 calc GR . . . .
C16 C 0.3132(2) 0.1866(2) 0.63597(13) 0.0491(9) Uani 1 1 d . . . . .
H16A H 0.3371 0.1839 0.6023 0.074 Uiso 1 1 calc GR . . . .
H16B H 0.2463 0.1871 0.6325 0.074 Uiso 1 1 calc GR . . . .
H16C H 0.3342 0.1368 0.6558 0.074 Uiso 1 1 calc GR . . . .
C17 C 0.3054(2) 0.2727(3) 0.71424(13) 0.0674(12) Uani 1 1 d . . . . .
H17A H 0.3252 0.2233 0.7349 0.101 Uiso 1 1 calc GR . . . .
H17B H 0.2387 0.2726 0.7091 0.101 Uiso 1 1 calc GR . . . .
H17C H 0.3255 0.3252 0.7317 0.101 Uiso 1 1 calc GR . . . .
C18 C 0.64157(17) 0.28277(17) 0.77245(10) 0.0274(6) Uani 1 1 d . . . . .
H18 H 0.7065 0.2988 0.7680 0.033 Uiso 1 1 calc R . . . .
C19 C 0.6005(2) 0.47580(19) 0.78754(12) 0.0466(8) Uani 1 1 d . . . . .
H19A H 0.6635 0.4906 0.7808 0.070 Uiso 1 1 calc GR . . . .
H19B H 0.5770 0.5176 0.8110 0.070 Uiso 1 1 calc GR . . . .
H19C H 0.5624 0.4763 0.7557 0.070 Uiso 1 1 calc GR . . . .
C20 C 0.6728(2) 0.3687(2) 0.87648(11) 0.0524(9) Uani 1 1 d . . . . .
H20A H 0.6649 0.3151 0.8948 0.079 Uiso 1 1 calc GR . . . .
H20B H 0.6557 0.4167 0.8976 0.079 Uiso 1 1 calc GR . . . .
H20C H 0.7368 0.3747 0.8686 0.079 Uiso 1 1 calc GR . . . .
C21 C 0.4782(2) 0.3560(2) 0.83588(13) 0.0504(9) Uani 1 1 d . . . . .
H21A H 0.4350 0.3682 0.8069 0.076 Uiso 1 1 calc GR . . . .
H21B H 0.4680 0.3961 0.8634 0.076 Uiso 1 1 calc GR . . . .
H21C H 0.4689 0.2975 0.8476 0.076 Uiso 1 1 calc GR . . . .
C22 C 0.7558(2) 0.1584(2) 0.84152(12) 0.0491(9) Uani 1 1 d . . . . .
H22A H 0.8083 0.1626 0.8205 0.074 Uiso 1 1 calc GR . . . .
H22B H 0.7565 0.1027 0.8584 0.074 Uiso 1 1 calc GR . . . .
H22C H 0.7594 0.2038 0.8671 0.074 Uiso 1 1 calc GR . . . .
C23 C 0.6474(2) 0.08792(17) 0.74952(11) 0.0399(7) Uani 1 1 d . . . . .
H23A H 0.5925 0.0948 0.7267 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.6478 0.0309 0.7647 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.7018 0.0950 0.7303 0.060 Uiso 1 1 calc GR . . . .
C24 C 0.5486(2) 0.1438(2) 0.83858(12) 0.0448(8) Uani 1 1 d . . . . .
H24A H 0.5477 0.1828 0.8675 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.5541 0.0849 0.8509 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.4918 0.1500 0.8173 0.067 Uiso 1 1 calc GR . . . .
C25 C 0.84683(16) 0.16680(16) 0.68485(9) 0.0223(6) Uani 1 1 d . . . . .
C26 C 0.91380(17) 0.04356(16) 0.65269(10) 0.0256(6) Uani 1 1 d . . . . .
C27 C 0.97405(17) 0.06663(17) 0.61632(10) 0.0282(6) Uani 1 1 d . . . . .
C28 C 1.00276(18) 0.00453(18) 0.58295(10) 0.0328(7) Uani 1 1 d . . . . .
H28 H 1.0437 0.0206 0.5583 0.039 Uiso 1 1 calc R . . . .
C29 C 0.97378(18) -0.07962(18) 0.58442(11) 0.0335(7) Uani 1 1 d . . . . .
C30 C 0.91229(18) -0.10025(17) 0.61991(11) 0.0317(7) Uani 1 1 d . . . . .
H30 H 0.8902 -0.1571 0.6210 0.038 Uiso 1 1 calc R . . . .
C31 C 0.88152(17) -0.04097(17) 0.65407(10) 0.0290(6) Uani 1 1 d . . . . .
C32 C 1.01014(18) 0.15640(17) 0.61195(11) 0.0341(7) Uani 1 1 d . . . . .
H32A H 0.9675 0.1900 0.5899 0.051 Uiso 1 1 calc GR . . . .
H32B H 1.0699 0.1548 0.5975 0.051 Uiso 1 1 calc GR . . . .
H32C H 1.0164 0.1826 0.6457 0.051 Uiso 1 1 calc GR . . . .
C33 C 1.0110(2) -0.1461(2) 0.54980(13) 0.0501(9) Uani 1 1 d . . . . .
H33A H 1.0245 -0.1195 0.5176 0.075 Uiso 1 1 calc GR . . . .
H33B H 0.9655 -0.1913 0.5434 0.075 Uiso 1 1 calc GR . . . .
H33C H 1.0670 -0.1707 0.5659 0.075 Uiso 1 1 calc GR . . . .
C34 C 0.81477(18) -0.06638(17) 0.69215(11) 0.0337(6) Uani 1 1 d . . . . .
H34A H 0.8389 -0.0499 0.7262 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.8056 -0.1283 0.6909 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.7564 -0.0375 0.6842 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.72366(18) 0.45977(16) 0.67382(10) 0.0254(6) Uani 1 1 d . . . . .
C36 C 0.87299(17) 0.36892(16) 0.60574(10) 0.0253(6) Uani 1 1 d . . . . .
C37 C 0.83056(17) 0.52420(16) 0.61544(10) 0.0251(6) Uani 1 1 d . . . . .
C38 C 0.79519(18) 0.65602(16) 0.56162(10) 0.0286(6) Uani 1 1 d . . . . .
C39 C 0.74290(18) 0.71500(16) 0.58693(11) 0.0305(6) Uani 1 1 d . . . . .
C40 C 0.72563(19) 0.79232(17) 0.56344(12) 0.0371(7) Uani 1 1 d . . . . .
H40 H 0.6899 0.8333 0.5797 0.045 Uiso 1 1 calc R . . . .
C41 C 0.7584(2) 0.81260(18) 0.51695(12) 0.0389(8) Uani 1 1 d . . . . .
C42 C 0.8076(2) 0.75131(18) 0.49290(11) 0.0421(8) Uani 1 1 d . . . . .
H42 H 0.8285 0.7638 0.4605 0.050 Uiso 1 1 calc R . . . .
C43 C 0.8275(2) 0.67234(18) 0.51430(11) 0.0361(7) Uani 1 1 d . . . . .
C44 C 0.7094(2) 0.69383(19) 0.63775(12) 0.0451(8) Uani 1 1 d . . . . .
H44A H 0.6637 0.6483 0.6340 0.068 Uiso 1 1 calc GR . . . .
H44B H 0.6817 0.7446 0.6520 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.7607 0.6747 0.6605 0.068 Uiso 1 1 calc GR . . . .
C45 C 0.7450(3) 0.90139(18) 0.49510(14) 0.0558(10) Uani 1 1 d . . . . .
H45A H 0.6806 0.9176 0.4957 0.084 Uiso 1 1 calc GR . . . .
H45B H 0.7630 0.9020 0.4601 0.084 Uiso 1 1 calc GR . . . .
H45C H 0.7828 0.9420 0.5154 0.084 Uiso 1 1 calc GR . . . .
C46 C 0.8837(3) 0.6071(2) 0.48824(13) 0.0613(10) Uani 1 1 d . . . . .
H46A H 0.9367 0.5909 0.5107 0.092 Uiso 1 1 calc GR . . . .
H46B H 0.9047 0.6315 0.4569 0.092 Uiso 1 1 calc GR . . . .
H46C H 0.8463 0.5565 0.4801 0.092 Uiso 1 1 calc GR . . . .
C47 C 0.91691(17) 0.42646(18) 0.75322(10) 0.0298(6) Uani 1 1 d . . . . .
C48 C 0.90749(17) 0.51444(17) 0.73987(10) 0.0283(6) Uani 1 1 d . . . . .
C49 C 0.96612(17) 0.53188(16) 0.70066(10) 0.0265(6) Uani 1 1 d . . . . .
C50 C 1.01141(16) 0.45471(16) 0.68866(10) 0.0254(6) Uani 1 1 d . . . . .
C51 C 0.98197(17) 0.39008(16) 0.72133(10) 0.0257(6) Uani 1 1 d . . . . .
C52 C 0.8794(2) 0.3856(2) 0.79850(10) 0.0430(8) Uani 1 1 d . . . . .
H52A H 0.8187 0.4089 0.8035 0.065 Uiso 1 1 calc GR . . . .
H52B H 0.9202 0.3972 0.8286 0.065 Uiso 1 1 calc GR . . . .
H52C H 0.8748 0.3238 0.7931 0.065 Uiso 1 1 calc GR . . . .
C53 C 0.85587(19) 0.58044(19) 0.76778(12) 0.0429(8) Uani 1 1 d . . . . .
H53A H 0.8315 0.6237 0.7438 0.064 Uiso 1 1 calc GR . . . .
H53B H 0.8971 0.6076 0.7937 0.064 Uiso 1 1 calc GR . . . .
H53C H 0.8054 0.5530 0.7841 0.064 Uiso 1 1 calc GR . . . .
C54 C 0.98565(19) 0.61864(17) 0.67974(12) 0.0386(7) Uani 1 1 d . . . . .
H54A H 1.0036 0.6129 0.6449 0.058 Uiso 1 1 calc GR . . . .
H54B H 1.0354 0.6454 0.7006 0.058 Uiso 1 1 calc GR . . . .
H54C H 0.9307 0.6541 0.6801 0.058 Uiso 1 1 calc GR . . . .
C55 C 1.08553(18) 0.44697(18) 0.65264(11) 0.0369(7) Uani 1 1 d . . . . .
H55A H 1.0847 0.3895 0.6381 0.055 Uiso 1 1 calc GR . . . .
H55B H 1.1448 0.4574 0.6708 0.055 Uiso 1 1 calc GR . . . .
H55C H 1.0756 0.4890 0.6254 0.055 Uiso 1 1 calc GR . . . .
C56 C 1.02590(19) 0.30377(17) 0.72867(12) 0.0385(8) Uani 1 1 d . . . . .
H56A H 0.9791 0.2614 0.7354 0.058 Uiso 1 1 calc GR . . . .
H56B H 1.0715 0.3060 0.7574 0.058 Uiso 1 1 calc GR . . . .
H56C H 1.0556 0.2878 0.6979 0.058 Uiso 1 1 calc GR . . . .
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C35 Mo Si1 74.11(7) . . ?
C35 Mo C37 76.19(10) . . ?
C35 Mo C47 105.36(10) . . ?
C35 Mo C48 95.55(10) . . ?
C35 Mo C49 118.63(9) . . ?
C35 Mo C50 152.98(10) . . ?
C35 Mo C51 139.71(10) . . ?
C36 Mo Si1 73.47(7) . . ?
C36 Mo C35 110.32(10) . . ?
C36 Mo C37 77.99(10) . . ?
C36 Mo C47 136.02(10) . . ?
C36 Mo C48 152.85(10) . . ?
C36 Mo C49 120.01(10) . . ?
C36 Mo C50 94.53(10) . . ?
C36 Mo C51 102.38(10) . . ?
C37 Mo Si1 127.73(7) . . ?
C37 Mo C47 136.32(10) . . ?
C37 Mo C48 101.26(10) . . ?
C37 Mo C49 82.01(10) . . ?
C37 Mo C50 99.74(9) . . ?
C37 Mo C51 134.85(9) . . ?
C47 Mo Si1 92.96(7) . . ?
C47 Mo C48 35.30(9) . . ?
C47 Mo C49 58.47(9) . . ?
C48 Mo Si1 123.47(7) . . ?
C48 Mo C49 34.83(9) . . ?
C49 Mo Si1 150.25(7) . . ?
C50 Mo Si1 125.07(6) . . ?
C50 Mo C47 59.02(9) . . ?
C50 Mo C48 58.60(9) . . ?
C50 Mo C49 35.16(8) . . ?
C51 Mo Si1 94.01(6) . . ?
C51 Mo C47 35.62(9) . . ?
C51 Mo C48 58.69(9) . . ?
C51 Mo C49 58.35(9) . . ?
C51 Mo C50 35.21(9) . . ?
O1 Si1 Mo 115.17(6) . . ?
O1 Si1 O2 75.69(8) . . ?
O1 Si1 C1 108.59(10) . . ?
O2 Si1 Mo 117.13(6) . . ?
O2 Si1 C1 106.07(10) . . ?
C1 Si1 Mo 123.93(8) . . ?
C8 Si2 C7 109.98(13) . . ?
C8 Si2 C9 107.99(17) . . ?
C8 Si2 C10 106.86(16) . . ?
C9 Si2 C7 107.88(14) . . ?
C9 Si2 C10 107.72(16) . . ?
C10 Si2 C7 116.14(13) . . ?
C11 Si3 C7 111.20(12) . . ?
C11 Si3 C12 110.45(13) . . ?
C11 Si3 C13 105.04(13) . . ?
C12 Si3 C7 108.49(12) . . ?
C12 Si3 C13 108.63(13) . . ?
C13 Si3 C7 112.98(12) . . ?
C19 Si4 C18 111.99(13) . . ?
C19 Si4 C20 108.47(15) . . ?
C19 Si4 C21 104.31(15) . . ?
C20 Si4 C18 108.74(13) . . ?
C20 Si4 C21 105.76(15) . . ?
C21 Si4 C18 117.10(13) . . ?
C22 Si5 C18 109.32(14) . . ?
C22 Si5 C24 109.24(14) . . ?
C23 Si5 C18 110.90(13) . . ?
C23 Si5 C22 108.42(15) . . ?
C23 Si5 C24 105.85(14) . . ?
C24 Si5 C18 112.97(13) . . ?
C25 O1 Si1 90.11(14) . . ?
C25 O2 Si1 89.54(14) . . ?
C25 N1 C26 122.4(2) . . ?
C37 N2 C38 164.9(3) . . ?
C2 C1 Si1 119.00(18) . . ?
C6 C1 Si1 122.50(18) . . ?
C6 C1 C2 118.5(2) . . ?
C1 C2 C7 123.2(2) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 117.4(2) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 C2 122.9(2) . . ?
C4 C3 H3 118.5 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C14 120.1(2) . . ?
C5 C4 C14 122.7(2) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.7(3) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C18 124.0(2) . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C18 116.7(2) . . ?
Si2 C7 Si3 115.78(13) . . ?
Si2 C7 H7 104.2 . . ?
Si3 C7 H7 104.2 . . ?
C2 C7 Si2 114.57(16) . . ?
C2 C7 Si3 112.24(16) . . ?
C2 C7 H7 104.2 . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C11 H11A 109.5 . . ?
Si3 C11 H11B 109.5 . . ?
Si3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C14 C15 108.5(2) . . ?
C4 C14 C17 112.3(2) . . ?
C16 C14 C4 109.8(2) . . ?
C16 C14 C15 109.1(3) . . ?
C16 C14 C17 108.5(3) . . ?
C17 C14 C15 108.5(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 Si5 114.86(14) . . ?
Si4 C18 H18 104.8 . . ?
Si5 C18 H18 104.8 . . ?
C6 C18 Si4 116.31(18) . . ?
C6 C18 Si5 110.03(17) . . ?
C6 C18 H18 104.8 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si4 C21 H21A 109.5 . . ?
Si4 C21 H21B 109.5 . . ?
Si4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si5 C22 H22A 109.5 . . ?
Si5 C22 H22B 109.5 . . ?
Si5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si5 C23 H23A 109.5 . . ?
Si5 C23 H23B 109.5 . . ?
Si5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si5 C24 H24A 109.5 . . ?
Si5 C24 H24B 109.5 . . ?
Si5 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 O2 104.64(19) . . ?
N1 C25 O1 124.2(2) . . ?
N1 C25 O2 131.1(2) . . ?
C27 C26 N1 123.6(2) . . ?
C27 C26 C31 119.4(2) . . ?
C31 C26 N1 116.6(2) . . ?
C26 C27 C28 119.0(3) . . ?
C26 C27 C32 122.3(2) . . ?
C28 C27 C32 118.6(2) . . ?
C27 C28 H28 118.7 . . ?
C29 C28 C27 122.6(3) . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C33 121.0(3) . . ?
C30 C29 C28 117.2(3) . . ?
C30 C29 C33 121.8(3) . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.6(3) . . ?
C31 C30 H30 118.7 . . ?
C26 C31 C34 120.1(2) . . ?
C30 C31 C26 119.2(3) . . ?
C30 C31 C34 120.7(2) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 Mo 174.4(2) . . ?
O4 C36 Mo 174.5(2) . . ?
N2 C37 Mo 177.6(2) . . ?
C39 C38 N2 118.2(2) . . ?
C43 C38 N2 119.2(3) . . ?
C43 C38 C39 122.6(3) . . ?
C38 C39 C44 120.4(2) . . ?
C40 C39 C38 117.1(3) . . ?
C40 C39 C44 122.5(3) . . ?
C39 C40 H40 118.8 . . ?
C39 C40 C41 122.5(3) . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C45 120.3(3) . . ?
C42 C41 C40 118.1(3) . . ?
C42 C41 C45 121.5(3) . . ?
C41 C42 H42 118.8 . . ?
C41 C42 C43 122.4(3) . . ?
C43 C42 H42 118.8 . . ?
C38 C43 C46 121.0(3) . . ?
C42 C43 C38 117.2(3) . . ?
C42 C43 C46 121.8(3) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 Mo 72.89(15) . . ?
C48 C47 C51 107.2(2) . . ?
C48 C47 C52 125.3(3) . . ?
C51 C47 Mo 71.84(14) . . ?
C51 C47 C52 126.6(3) . . ?
C52 C47 Mo 129.36(17) . . ?
C47 C48 Mo 71.80(14) . . ?
C47 C48 C53 125.9(3) . . ?
C49 C48 Mo 73.04(14) . . ?
C49 C48 C47 108.3(2) . . ?
C49 C48 C53 125.2(3) . . ?
C53 C48 Mo 128.10(18) . . ?
C48 C49 Mo 72.13(14) . . ?
C48 C49 C50 108.3(2) . . ?
C48 C49 C54 125.7(2) . . ?
C50 C49 Mo 71.40(14) . . ?
C50 C49 C54 125.6(2) . . ?
C54 C49 Mo 127.71(18) . . ?
C49 C50 Mo 73.43(14) . . ?
C49 C50 C55 125.4(2) . . ?
C51 C50 Mo 72.06(14) . . ?
C51 C50 C49 107.8(2) . . ?
C51 C50 C55 126.4(2) . . ?
C55 C50 Mo 126.06(18) . . ?
C47 C51 Mo 72.54(14) . . ?
C47 C51 C56 125.3(3) . . ?
C50 C51 Mo 72.73(14) . . ?
C50 C51 C47 108.4(2) . . ?
C50 C51 C56 125.1(2) . . ?
C56 C51 Mo 130.21(17) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C50 C55 H55A 109.5 . . ?
C50 C55 H55B 109.5 . . ?
C50 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C51 C56 H56A 109.5 . . ?
C51 C56 H56B 109.5 . . ?
C51 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
Mo Si1 2.5301(7) . ?
Mo C35 1.988(3) . ?
Mo C36 1.978(3) . ?
Mo C37 2.042(3) . ?
Mo C47 2.348(3) . ?
Mo C48 2.362(2) . ?
Mo C49 2.374(2) . ?
Mo C50 2.347(2) . ?
Mo C51 2.338(2) . ?
Si1 O1 1.7479(17) . ?
Si1 O2 1.7604(17) . ?
Si1 C1 1.888(2) . ?
Si2 C7 1.895(2) . ?
Si2 C8 1.855(3) . ?
Si2 C9 1.864(4) . ?
Si2 C10 1.871(3) . ?
Si3 C7 1.911(2) . ?
Si3 C11 1.862(3) . ?
Si3 C12 1.866(3) . ?
Si3 C13 1.875(3) . ?
Si4 C18 1.904(3) . ?
Si4 C19 1.854(3) . ?
Si4 C20 1.872(3) . ?
Si4 C21 1.879(3) . ?
Si5 C18 1.920(3) . ?
Si5 C22 1.867(3) . ?
Si5 C23 1.864(3) . ?
Si5 C24 1.869(3) . ?
O1 C25 1.359(3) . ?
O2 C25 1.360(3) . ?
O3 C35 1.150(3) . ?
O4 C36 1.153(3) . ?
N1 C25 1.259(3) . ?
N1 C26 1.423(3) . ?
N2 C37 1.163(3) . ?
N2 C38 1.402(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.418(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.524(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(4) . ?
C4 C5 1.387(4) . ?
C4 C14 1.530(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(3) . ?
C6 C18 1.522(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.535(4) . ?
C14 C16 1.526(4) . ?
C14 C17 1.530(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C27 1.397(4) . ?
C26 C31 1.409(4) . ?
C27 C28 1.397(4) . ?
C27 C32 1.511(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 C30 1.382(4) . ?
C29 C33 1.513(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(4) . ?
C31 C34 1.504(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C38 C39 1.400(4) . ?
C38 C43 1.391(4) . ?
C39 C40 1.378(4) . ?
C39 C44 1.499(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(4) . ?
C41 C42 1.382(4) . ?
C41 C45 1.515(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.384(4) . ?
C43 C46 1.509(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.428(4) . ?
C47 C51 1.433(4) . ?
C47 C52 1.495(4) . ?
C48 C49 1.417(4) . ?
C48 C53 1.504(4) . ?
C49 C50 1.426(3) . ?
C49 C54 1.503(4) . ?
C50 C51 1.417(4) . ?
C50 C55 1.498(4) . ?
C51 C56 1.506(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
