#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179796 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/92/7009276.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_7009276
loop_
_publ_author_name
'King, Lawrence'
'Motevalli, Majid'
'Sullivan, Alice C.'
_publ_section_title
;
 High oxidation state imido metallasiloxanes: synthesis and structural
 characterisation of novel bis-imido chromium(VI) and molybdenum(VI)
 compounds †
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1357
_journal_paper_doi               10.1039/a909712k
_journal_year                    2000
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C92 H120 N4 O6 SI4 MO2'
_chemical_formula_structural     'C92 H120 N4 O6 SI4 MO2'
_chemical_formula_sum            'C102 H114 Mo2 N4 O6 Si4'
_chemical_formula_weight         1796.21
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             1999-07-30T14:04:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                116.83(5)
_cell_angle_beta                 112.58(3)
_cell_angle_gamma                90.83(5)
_cell_formula_units_Z            1
_cell_length_a                   17.106(6)
_cell_length_b                   13.531(8)
_cell_length_c                   13.128(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2438(3)
_computing_cell_refinement       'CAD4/PC (Enraf Nonius, 1992)'
_computing_data_collection       'CAD4/PC (Enraf Nonius, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8869
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.8849
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
        Number of psi-scan sets used was   3
        Theta correction was applied.
        Averaged transmission function was used.
        No Fourier smoothing was applied.
;
_exptl_crystal_colour            'tranaparent orange'
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'diamond plate'
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.275
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.176
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.134
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                5614
_reflns_number_total             8552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a909712k.txt
_cod_data_source_block           lkmo2n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2438(2)
_cod_database_code               7009276
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_factor_mur        0.12
_exptl_absorpt_correction_t_ave  0.833
_diffrn_standards_decay_corr_max 1.477
_diffrn_standards_decay_corr_min 0.996
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.80683(3) 0.44347(4) -0.07752(4) 0.02527(14) Uani 1 1 d . . .
Si1 Si 0.92328(9) 0.71622(12) 0.17706(13) 0.0295(3) Uani 1 1 d . . .
Si2 Si 1.07597(9) 0.76922(12) 0.11382(14) 0.0292(3) Uani 1 1 d . . .
O1 O 0.8732(2) 0.5891(3) 0.0572(3) 0.0408(9) Uani 1 1 d . . .
O2 O 1.0085(2) 0.7582(3) 0.1687(3) 0.0395(9) Uani 1 1 d . . .
O3 O 0.8744(2) 0.3335(3) -0.0936(4) 0.0491(10) Uani 1 1 d . . .
N1 N 0.7644(3) 0.4483(3) -0.2188(4) 0.0319(10) Uani 1 1 d . . .
N2 N 0.7229(3) 0.4053(4) -0.0492(4) 0.0344(10) Uani 1 1 d . . .
C1 C 0.7052(3) 0.4372(5) -0.3340(5) 0.0326(12) Uani 1 1 d . . .
C2 C 0.6758(3) 0.5343(5) -0.3339(5) 0.0348(12) Uani 1 1 d . . .
C3 C 0.6185(4) 0.5228(6) -0.4500(6) 0.0522(16) Uani 1 1 d . . .
H3 H 0.5971 0.5846 -0.4534 0.059(11) Uiso 1 1 calc R . .
C4 C 0.5933(4) 0.4190(7) -0.5606(6) 0.0605(19) Uani 1 1 d . . .
H4 H 0.5553 0.4126 -0.6375 0.059(11) Uiso 1 1 calc R . .
C5 C 0.6225(4) 0.3265(6) -0.5598(5) 0.0528(17) Uani 1 1 d . . .
H5 H 0.6043 0.2585 -0.6359 0.059(11) Uiso 1 1 calc R . .
C6 C 0.6796(3) 0.3316(5) -0.4464(5) 0.0388(13) Uani 1 1 d . . .
C7 C 0.7054(4) 0.6470(5) -0.2101(5) 0.0396(13) Uani 1 1 d . . .
H7 H 0.7663 0.6544 -0.1568 0.047(16) Uiso 1 1 calc R . .
C8 C 0.7006(5) 0.7505(6) -0.2299(7) 0.066(2) Uani 1 1 d . . .
H8A H 0.7269 0.8189 -0.1489 0.084(14) Uiso 1 1 calc R . .
H8B H 0.6408 0.7499 -0.2742 0.084(14) Uiso 1 1 calc R . .
H8C H 0.731 0.7474 -0.279 0.084(14) Uiso 1 1 calc R . .
C9 C 0.6528(4) 0.6467(5) -0.1384(6) 0.0503(16) Uani 1 1 d . . .
H9A H 0.5925 0.6391 -0.1887 0.073(12) Uiso 1 1 calc R . .
H9B H 0.6738 0.7167 -0.0592 0.073(12) Uiso 1 1 calc R . .
H9C H 0.659 0.584 -0.1223 0.073(12) Uiso 1 1 calc R . .
C10 C 0.7154(4) 0.2308(5) -0.4437(5) 0.0448(14) Uani 1 1 d . . .
H10 H 0.7231 0.2349 -0.3638 0.036(14) Uiso 1 1 calc R . .
C11 C 0.6557(5) 0.1144(6) -0.5523(7) 0.069(2) Uani 1 1 d . . .
H11A H 0.679 0.0553 -0.538 0.088(15) Uiso 1 1 calc R . .
H11B H 0.652 0.1041 -0.6315 0.088(15) Uiso 1 1 calc R . .
H11C H 0.5987 0.1112 -0.5553 0.088(15) Uiso 1 1 calc R . .
C12 C 0.8047(4) 0.2416(7) -0.4413(8) 0.069(2) Uani 1 1 d . . .
H12A H 0.8294 0.1806 -0.4336 0.067(12) Uiso 1 1 calc R . .
H12B H 0.8418 0.3131 -0.3702 0.067(12) Uiso 1 1 calc R . .
H12C H 0.7994 0.238 -0.5185 0.067(12) Uiso 1 1 calc R . .
C13 C 0.6458(3) 0.3871(4) -0.0390(5) 0.0354(12) Uani 1 1 d . . .
C14 C 0.5658(4) 0.3307(5) -0.1475(6) 0.0427(14) Uani 1 1 d . . .
C15 C 0.4919(4) 0.3188(6) -0.1297(7) 0.0590(18) Uani 1 1 d . . .
H15 H 0.4382 0.2821 -0.2002 0.089(15) Uiso 1 1 calc R . .
C16 C 0.4964(5) 0.3603(7) -0.0095(7) 0.071(2) Uani 1 1 d . . .
H16 H 0.446 0.3523 0.0003 0.089(15) Uiso 1 1 calc R . .
C17 C 0.5757(5) 0.4135(6) 0.0957(7) 0.0628(19) Uani 1 1 d . . .
H17 H 0.5782 0.4406 0.1761 0.089(15) Uiso 1 1 calc R . .
C18 C 0.6521(4) 0.4274(5) 0.0841(6) 0.0495(15) Uani 1 1 d . . .
C19 C 0.5578(4) 0.2810(5) -0.2812(6) 0.0467(15) Uani 1 1 d . . .
H19 H 0.6162 0.2962 -0.2745 0.07(2) Uiso 1 1 calc R . .
C20 C 0.5235(5) 0.1520(6) -0.3549(7) 0.075(2) Uani 1 1 d . . .
H20A H 0.5619 0.1186 -0.3109 0.103(17) Uiso 1 1 calc R . .
H20B H 0.5207 0.1219 -0.4382 0.103(17) Uiso 1 1 calc R . .
H20C H 0.4665 0.1345 -0.3619 0.103(17) Uiso 1 1 calc R . .
C21 C 0.5019(4) 0.3362(6) -0.3514(6) 0.0589(18) Uani 1 1 d . . .
H21A H 0.4991 0.3033 -0.4349 0.057(11) Uiso 1 1 calc R . .
H21B H 0.5268 0.4164 -0.3059 0.057(11) Uiso 1 1 calc R . .
H21C H 0.4444 0.324 -0.3579 0.057(11) Uiso 1 1 calc R . .
C22 C 0.7400(4) 0.4806(6) 0.1994(6) 0.0588(18) Uani 1 1 d . . .
H22 H 0.7779 0.5152 0.1784 0.07(2) Uiso 1 1 calc R . .
C23 C 0.7797(6) 0.3909(8) 0.2222(9) 0.104(3) Uani 1 1 d . . .
H23A H 0.8367 0.425 0.2918 0.084(14) Uiso 1 1 calc R . .
H23B H 0.7839 0.3358 0.1473 0.084(14) Uiso 1 1 calc R . .
H23C H 0.7441 0.3541 0.2423 0.084(14) Uiso 1 1 calc R . .
C24 C 0.7382(6) 0.5754(8) 0.3193(7) 0.096(3) Uani 1 1 d . . .
H24A H 0.7054 0.6262 0.2989 0.105(17) Uiso 1 1 calc R . .
H24B H 0.7966 0.6167 0.3815 0.105(17) Uiso 1 1 calc R . .
H24C H 0.7115 0.5428 0.3529 0.105(17) Uiso 1 1 calc R . .
C25 C 0.9602(2) 0.7108(3) 0.3278(3) 0.0402(13) Uani 1 1 d G . .
C26 C 0.9823(3) 0.8106(3) 0.4418(4) 0.0572(17) Uani 1 1 d G . .
H26 H 0.9731 0.8781 0.4418 0.085(11) Uiso 1 1 calc R . .
C27 C 1.0182(3) 0.8094(4) 0.5557(3) 0.082(3) Uani 1 1 d G . .
H27 H 1.0329 0.8762 0.632 0.085(11) Uiso 1 1 calc R . .
C28 C 1.0319(3) 0.7084(5) 0.5557(4) 0.084(3) Uani 1 1 d G . .
H28 H 1.0559 0.7076 0.632 0.085(11) Uiso 1 1 calc R . .
C29 C 1.0098(3) 0.6086(4) 0.4418(5) 0.068(2) Uani 1 1 d G . .
H29 H 1.019 0.541 0.4418 0.085(11) Uiso 1 1 calc R . .
C30 C 0.9740(3) 0.6098(3) 0.3278(4) 0.0509(16) Uani 1 1 d G . .
H30 H 0.9592 0.543 0.2515 0.085(11) Uiso 1 1 calc R . .
C31 C 0.8525(2) 0.8207(3) 0.1750(4) 0.0426(14) Uani 1 1 d G . .
C32 C 0.8614(3) 0.8931(4) 0.1296(4) 0.0542(17) Uani 1 1 d G . .
H32 H 0.903 0.8903 0.0995 0.088(11) Uiso 1 1 calc R . .
C33 C 0.8083(3) 0.9698(4) 0.1292(5) 0.075(2) Uani 1 1 d G . .
H33 H 0.8143 1.0183 0.0988 0.088(11) Uiso 1 1 calc R . .
C34 C 0.7462(3) 0.9740(4) 0.1741(5) 0.093(3) Uani 1 1 d G . .
H34 H 0.7106 1.0253 0.1738 0.088(11) Uiso 1 1 calc R . .
C35 C 0.7373(3) 0.9016(5) 0.2195(5) 0.093(3) Uani 1 1 d G . .
H35 H 0.6957 0.9044 0.2496 0.088(11) Uiso 1 1 calc R . .
C36 C 0.7904(3) 0.8249(4) 0.2199(4) 0.065(2) Uani 1 1 d G . .
H36 H 0.7844 0.7764 0.2503 0.088(11) Uiso 1 1 calc R . .
C37 C 1.1559(2) 0.9097(3) 0.2371(3) 0.0415(14) Uani 1 1 d G . .
C38 C 1.1382(2) 0.9879(3) 0.3346(4) 0.0512(16) Uani 1 1 d G . .
H38 H 1.087 0.9709 0.3387 0.087(11) Uiso 1 1 calc R . .
C39 C 1.1971(3) 1.0915(3) 0.4258(3) 0.072(2) Uani 1 1 d G . .
H39 H 1.1853 1.1439 0.4911 0.087(11) Uiso 1 1 calc R . .
C40 C 1.2736(3) 1.1170(3) 0.4197(4) 0.084(3) Uani 1 1 d G . .
H40 H 1.313 1.1863 0.4808 0.087(11) Uiso 1 1 calc R . .
C41 C 1.2913(2) 1.0388(4) 0.3222(5) 0.081(3) Uani 1 1 d G . .
H41 H 1.3425 1.0558 0.3181 0.087(11) Uiso 1 1 calc R . .
C42 C 1.2324(3) 0.9351(4) 0.2309(4) 0.0636(19) Uani 1 1 d G . .
H42 H 1.2442 0.8828 0.1657 0.087(11) Uiso 1 1 calc R . .
C43 C 1.0123(2) 0.7566(3) -0.0450(3) 0.0342(12) Uani 1 1 d G . .
C44 C 1.0169(3) 0.8489(3) -0.0645(3) 0.0560(17) Uani 1 1 d G . .
H44 H 1.055 0.918 0.0011 0.074(10) Uiso 1 1 calc R . .
C45 C 0.9647(3) 0.8378(3) -0.1821(4) 0.076(2) Uani 1 1 d G . .
H45 H 0.9678 0.8995 -0.1952 0.074(10) Uiso 1 1 calc R . .
C46 C 0.9079(3) 0.7344(4) -0.2802(3) 0.075(2) Uani 1 1 d G . .
H46 H 0.873 0.727 -0.3589 0.074(10) Uiso 1 1 calc R . .
C47 C 0.9033(2) 0.6422(3) -0.2606(3) 0.0600(18) Uani 1 1 d G . .
H47 H 0.8653 0.573 -0.3262 0.074(10) Uiso 1 1 calc R . .
C48 C 0.9555(3) 0.6533(3) -0.1430(4) 0.0485(15) Uani 1 1 d G . .
H48 H 0.9524 0.5916 -0.1299 0.074(10) Uiso 1 1 calc R . .
C49 C 0.5136(10) 1.0928(14) 0.0387(14) 0.173(6) Uiso 1 1 d D . .
H49 H 0.5165 1.1706 0.0761 0.13(2) Uiso 1 1 calc R . .
C50 C 0.5646(13) 1.0602(19) -0.0551(18) 0.234(9) Uiso 1 1 d D . .
H50 H 0.5973 1.0965 -0.0761 0.13(2) Uiso 1 1 calc R . .
C51 C 0.5344(12) 0.9574(19) -0.0834(19) 0.228(8) Uiso 1 1 d D . .
H51 H 0.5457 0.9022 -0.1473 0.13(2) 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 0 '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 0.006 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
9 1 -4
-3 4 -3
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
N2 Mo1 N1 110.15(19) . . ?
N2 Mo1 O3 109.1(2) . . ?
N1 Mo1 O3 108.37(19) . . ?
N2 Mo1 O1 108.61(19) . . ?
N1 Mo1 O1 108.77(19) . . ?
O3 Mo1 O1 111.84(17) . . ?
O2 Si1 O1 108.8(2) . . ?
O2 Si1 C25 108.00(19) . . ?
O1 Si1 C25 109.1(2) . . ?
O2 Si1 C31 108.0(2) . . ?
O1 Si1 C31 111.5(2) . . ?
C25 Si1 C31 111.30(19) . . ?
O3 Si2 O2 110.3(2) 2_765 . ?
O3 Si2 C43 107.7(2) 2_765 . ?
O2 Si2 C43 108.01(19) . . ?
O3 Si2 C37 110.3(2) 2_765 . ?
O2 Si2 C37 105.9(2) . . ?
C43 Si2 C37 114.66(19) . . ?
Si1 O1 Mo1 174.9(3) . . ?
Si2 O2 Si1 161.7(3) . . ?
Si2 O3 Mo1 174.7(3) 2_765 . ?
C1 N1 Mo1 161.1(4) . . ?
C13 N2 Mo1 167.8(4) . . ?
N1 C1 C6 119.2(5) . . ?
N1 C1 C2 118.3(5) . . ?
C6 C1 C2 122.4(5) . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 C7 121.7(5) . . ?
C1 C2 C7 120.7(4) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119 . . ?
C3 C4 H4 119 . . ?
C4 C5 C6 121.2(6) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 116.8(5) . . ?
C5 C6 C10 122.1(5) . . ?
C1 C6 C10 121.0(5) . . ?
C2 C7 C8 113.0(5) . . ?
C2 C7 C9 110.6(5) . . ?
C8 C7 C9 110.3(5) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 109.1(5) . . ?
C6 C10 C11 114.5(5) . . ?
C12 C10 C11 110.9(5) . . ?
C6 C10 H10 107.4 . . ?
C12 C10 H10 107.3 . . ?
C11 C10 H10 107.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N2 121.2(5) . . ?
C14 C13 C18 121.5(5) . . ?
N2 C13 C18 117.4(5) . . ?
C15 C14 C13 117.9(6) . . ?
C15 C14 C19 119.5(5) . . ?
C13 C14 C19 122.6(5) . . ?
C16 C15 C14 121.5(6) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 119.9(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.3(6) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C13 117.9(6) . . ?
C17 C18 C22 121.4(6) . . ?
C13 C18 C22 120.7(5) . . ?
C21 C19 C14 112.0(5) . . ?
C21 C19 C20 111.1(5) . . ?
C14 C19 C20 110.8(5) . . ?
C21 C19 H19 107.6 . . ?
C14 C19 H19 107.6 . . ?
C20 C19 H19 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 110.3(6) . . ?
C23 C22 C24 111.5(7) . . ?
C18 C22 C24 114.2(6) . . ?
C23 C22 H22 106.8 . . ?
C18 C22 H22 106.8 . . ?
C24 C22 H22 106.8 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 120 . . ?
C26 C25 Si1 119.5(2) . . ?
C30 C25 Si1 120.1(2) . . ?
C27 C26 C25 120 . . ?
C27 C26 H26 120 . . ?
C25 C26 H26 120 . . ?
C26 C27 C28 120 . . ?
C26 C27 H27 120 . . ?
C28 C27 H27 120 . . ?
C29 C28 C27 120 . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C30 C29 C28 120 . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C25 120 . . ?
C29 C30 H30 120 . . ?
C25 C30 H30 120 . . ?
C32 C31 C36 120 . . ?
C32 C31 Si1 121.1(2) . . ?
C36 C31 Si1 118.9(2) . . ?
C31 C32 C33 120 . . ?
C31 C32 H32 120 . . ?
C33 C32 H32 120 . . ?
C34 C33 C32 120 . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C33 C34 C35 120 . . ?
C33 C34 H34 120 . . ?
C35 C34 H34 120 . . ?
C34 C35 C36 120 . . ?
C34 C35 H35 120 . . ?
C36 C35 H35 120 . . ?
C35 C36 C31 120 . . ?
C35 C36 H36 120 . . ?
C31 C36 H36 120 . . ?
C38 C37 C42 120 . . ?
C38 C37 Si2 119.8(2) . . ?
C42 C37 Si2 120.2(2) . . ?
C37 C38 C39 120 . . ?
C37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C38 C39 C40 120 . . ?
C38 C39 H39 120 . . ?
C40 C39 H39 120 . . ?
C41 C40 C39 120 . . ?
C41 C40 H40 120 . . ?
C39 C40 H40 120 . . ?
C42 C41 C40 120 . . ?
C42 C41 H41 120 . . ?
C40 C41 H41 120 . . ?
C41 C42 C37 120 . . ?
C41 C42 H42 120 . . ?
C37 C42 H42 120 . . ?
C44 C43 C48 120 . . ?
C44 C43 Si2 121.8(2) . . ?
C48 C43 Si2 118.1(2) . . ?
C43 C44 C45 120 . . ?
C43 C44 H44 120 . . ?
C45 C44 H44 120 . . ?
C44 C45 C46 120 . . ?
C44 C45 H45 120 . . ?
C46 C45 H45 120 . . ?
C47 C46 C45 120 . . ?
C47 C46 H46 120 . . ?
C45 C46 H46 120 . . ?
C46 C47 C48 120 . . ?
C46 C47 H47 120 . . ?
C48 C47 H47 120 . . ?
C47 C48 C43 120 . . ?
C47 C48 H48 120 . . ?
C43 C48 H48 120 . . ?
C51 C49 C50 142.8(17) 2_675 . ?
C51 C49 H49 108.5 2_675 . ?
C50 C49 H49 108.7 . . ?
C51 C50 C49 81.2(16) . . ?
C51 C50 H50 139.6 . . ?
C49 C50 H50 139.1 . . ?
C50 C51 C49 136(2) . 2_675 ?
C50 C51 H51 111.9 . . ?
C49 C51 H51 112.4 2_675 . ?
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 N2 1.740(4) . ?
Mo1 N1 1.745(4) . ?
Mo1 O3 1.883(4) . ?
Mo1 O1 1.884(4) . ?
Si1 O2 1.617(4) . ?
Si1 O1 1.627(4) . ?
Si1 C25 1.869(3) . ?
Si1 C31 1.877(3) . ?
Si2 O3 1.612(4) 2_765 ?
Si2 O2 1.614(4) . ?
Si2 C43 1.868(3) . ?
Si2 C37 1.884(4) . ?
O3 Si2 1.612(4) 2_765 ?
N1 C1 1.397(6) . ?
N2 C13 1.405(6) . ?
C1 C6 1.412(8) . ?
C1 C2 1.413(7) . ?
C2 C3 1.394(8) . ?
C2 C7 1.527(8) . ?
C3 C4 1.389(9) . ?
C3 H3 0.93 . ?
C4 C5 1.357(9) . ?
C4 H4 0.93 . ?
C5 C6 1.402(8) . ?
C5 H5 0.93 . ?
C6 C10 1.512(8) . ?
C7 C8 1.533(8) . ?
C7 C9 1.533(8) . ?
C7 H7 0.98 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C12 1.521(8) . ?
C10 C11 1.538(9) . ?
C10 H10 0.98 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C14 1.406(8) . ?
C13 C18 1.411(8) . ?
C14 C15 1.390(8) . ?
C14 C19 1.516(8) . ?
C15 C16 1.385(9) . ?
C15 H15 0.93 . ?
C16 C17 1.379(10) . ?
C16 H16 0.93 . ?
C17 C18 1.392(8) . ?
C17 H17 0.93 . ?
C18 C22 1.520(8) . ?
C19 C21 1.512(8) . ?
C19 C20 1.528(9) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C23 1.489(11) . ?
C22 C24 1.531(10) . ?
C22 H22 0.98 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C26 1.39 . ?
C25 C30 1.39 . ?
C26 C27 1.39 . ?
C26 H26 0.93 . ?
C27 C28 1.39 . ?
C27 H27 0.93 . ?
C28 C29 1.39 . ?
C28 H28 0.93 . ?
C29 C30 1.39 . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
C31 C32 1.39 . ?
C31 C36 1.39 . ?
C32 C33 1.39 . ?
C32 H32 0.93 . ?
C33 C34 1.39 . ?
C33 H33 0.93 . ?
C34 C35 1.39 . ?
C34 H34 0.93 . ?
C35 C36 1.39 . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C37 C38 1.39 . ?
C37 C42 1.39 . ?
C38 C39 1.39 . ?
C38 H38 0.93 . ?
C39 C40 1.39 . ?
C39 H39 0.93 . ?
C40 C41 1.39 . ?
C40 H40 0.93 . ?
C41 C42 1.39 . ?
C41 H41 0.93 . ?
C42 H42 0.93 . ?
C43 C44 1.39 . ?
C43 C48 1.39 . ?
C44 C45 1.39 . ?
C44 H44 0.93 . ?
C45 C46 1.39 . ?
C45 H45 0.93 . ?
C46 C47 1.39 . ?
C46 H46 0.93 . ?
C47 C48 1.39 . ?
C47 H47 0.93 . ?
C48 H48 0.93 . ?
C49 C51 1.48(2) 2_675 ?
C49 C50 1.68(2) . ?
C49 H49 0.93 . ?
C50 C51 1.31(2) . ?
C50 H50 0.93 . ?
C51 C49 1.48(2) 2_675 ?
C51 H51 0.93 . ?
