#------------------------------------------------------------------------------
#$Date: 2016-03-21 12:17:54 +0100 (lun 21 de mar de 2016) $
#$Revision: 178697 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/08/4080827.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_4080827
loop_
_publ_author_name
'Komuro, Takashi'
'Kanno, Yuto'
'Tobita, Hiromi'
_publ_section_title
;
 Synthesis, Structure, and Reactions of a (η3-α-silabenzyl)molybdenum
 Complex: A Synthetic Equivalent of a Coordinatively Unsaturated Silyl
 Complex
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2795
_journal_paper_doi               10.1021/om400225j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C35 H39 Mo N O2 Si, 0.5(C6 H14)'
_chemical_formula_sum            'C38 H46 Mo N O2 Si'
_chemical_formula_weight         672.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.4531(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7540(6)
_cell_length_b                   8.6383(3)
_cell_length_c                   20.4816(5)
_cell_measurement_reflns_used    64723
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.1
_cell_volume                     3530.88(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics
;
'ORTEP-3', 'Yadokari-XG 2009 (Wakita, Nemoto, et al., 2009)'
;
_computing_publication_material
;
'Yadokari-XG 2009 (Wakita, Nemoto, et al., 2009)'
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-2008 (PATTY)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            52632
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.437
_exptl_absorpt_correction_T_max  0.905187
_exptl_absorpt_correction_T_min  0.859984
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
HIGASHI, T. (1999). Shape - Program to obtain Crystal Shape using CCD camera.
Rigaku Corporation, Tokyo, Japan. 
HIGASHI, T. (1999). Numabs - Numerical Absorption Correction,
Rigaku Corporation, Tokyo, Japan. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         8038
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+1.0833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                7484
_reflns_number_total             8038
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om400225j_si_002.cif
_cod_data_source_block           complex-4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4080827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.133798(6) 0.110464(16) 0.170271(7) 0.01916(6) Uani 1 1 d .
Si1 Si 0.28335(2) 0.32383(5) 0.15446(2) 0.01984(10) Uani 1 1 d .
O1 O 0.08733(8) -0.19545(18) 0.08544(9) 0.0448(4) Uani 1 1 d .
O2 O 0.24060(9) -0.1289(2) 0.26255(11) 0.0548(5) Uani 1 1 d .
N1 N 0.20466(7) 0.24117(16) 0.13708(7) 0.0210(3) Uani 1 1 d .
C1 C 0.10605(9) -0.0798(2) 0.11639(10) 0.0295(4) Uani 1 1 d .
C2 C 0.20244(9) -0.0377(2) 0.22819(10) 0.0323(4) Uani 1 1 d .
C3 C 0.15167(9) 0.2050(2) 0.08549(9) 0.0246(3) Uani 1 1 d .
C4 C 0.13046(12) 0.2325(3) 0.00789(10) 0.0448(5) Uani 1 1 d .
H1 H 0.1552 0.3209 0.0005 0.067 Uiso 1 1 calc R
H2 H 0.0823 0.2547 -0.0136 0.067 Uiso 1 1 calc R
H3 H 0.1398 0.1402 -0.0144 0.067 Uiso 1 1 calc R
C5 C 0.33908(8) 0.1662(2) 0.14837(8) 0.0220(3) Uani 1 1 d .
C6 C 0.31692(9) 0.0133(2) 0.13112(9) 0.0261(3) Uani 1 1 d .
H4 H 0.2712 -0.0111 0.1194 0.031 Uiso 1 1 calc R
C7 C 0.36108(10) -0.1030(2) 0.13092(10) 0.0290(4) Uani 1 1 d .
H5 H 0.3450 -0.2059 0.1192 0.035 Uiso 1 1 calc R
C8 C 0.42822(9) -0.0712(2) 0.14760(9) 0.0285(4) Uani 1 1 d .
C9 C 0.45064(9) 0.0801(2) 0.16450(10) 0.0295(4) Uani 1 1 d .
H6 H 0.4963 0.1040 0.1757 0.035 Uiso 1 1 calc R
C10 C 0.40682(9) 0.1968(2) 0.16519(9) 0.0266(3) Uani 1 1 d .
H7 H 0.4232 0.2993 0.1773 0.032 Uiso 1 1 calc R
C11 C 0.47538(11) -0.1981(3) 0.14668(12) 0.0420(5) Uani 1 1 d .
H8 H 0.4788 -0.2754 0.1830 0.063 Uiso 1 1 calc R
H9 H 0.5197 -0.1540 0.1568 0.063 Uiso 1 1 calc R
H10 H 0.4582 -0.2473 0.0997 0.063 Uiso 1 1 calc R
C12 C 0.31520(8) 0.39214(19) 0.24837(9) 0.0229(3) Uani 1 1 d .
C13 C 0.32148(9) 0.2805(2) 0.30021(10) 0.0310(4) Uani 1 1 d .
H11 H 0.3091 0.1764 0.2860 0.037 Uiso 1 1 calc R
C14 C 0.34537(10) 0.3184(2) 0.37198(10) 0.0343(4) Uani 1 1 d .
H12 H 0.3484 0.2406 0.4059 0.041 Uiso 1 1 calc R
C15 C 0.36476(9) 0.4684(3) 0.39444(10) 0.0346(4) Uani 1 1 d .
C16 C 0.35817(11) 0.5794(3) 0.34363(12) 0.0397(5) Uani 1 1 d .
H13 H 0.3704 0.6833 0.3582 0.048 Uiso 1 1 calc R
C17 C 0.33388(10) 0.5428(2) 0.27121(10) 0.0321(4) Uani 1 1 d .
H14 H 0.3301 0.6215 0.2374 0.039 Uiso 1 1 calc R
C18 C 0.39227(14) 0.5085(4) 0.47270(11) 0.0553(6) Uani 1 1 d .
H15 H 0.4392 0.4761 0.4953 0.083 Uiso 1 1 calc R
H16 H 0.3662 0.4549 0.4953 0.083 Uiso 1 1 calc R
H17 H 0.3892 0.6206 0.4783 0.083 Uiso 1 1 calc R
C19 C 0.27069(8) 0.47839(19) 0.08657(8) 0.0222(3) Uani 1 1 d .
C20 C 0.22512(9) 0.5989(2) 0.07854(10) 0.0269(4) Uani 1 1 d .
H18 H 0.2047 0.6083 0.1116 0.032 Uiso 1 1 calc R
C21 C 0.20917(9) 0.7048(2) 0.02324(10) 0.0288(4) Uani 1 1 d .
H19 H 0.1776 0.7845 0.0187 0.035 Uiso 1 1 calc R
C22 C 0.23882(9) 0.6958(2) -0.02584(9) 0.0286(4) Uani 1 1 d .
C23 C 0.28439(10) 0.5772(2) -0.01805(10) 0.0308(4) Uani 1 1 d .
H20 H 0.3052 0.5692 -0.0508 0.037 Uiso 1 1 calc R
C24 C 0.30006(9) 0.4699(2) 0.03686(9) 0.0277(4) Uani 1 1 d .
H21 H 0.3312 0.3896 0.0408 0.033 Uiso 1 1 calc R
C25 C 0.22163(11) 0.8112(3) -0.08573(12) 0.0429(5) Uani 1 1 d .
H22 H 0.2513 0.7957 -0.1107 0.064 Uiso 1 1 calc R
H23 H 0.2274 0.9164 -0.0663 0.064 Uiso 1 1 calc R
H24 H 0.1750 0.7965 -0.1190 0.064 Uiso 1 1 calc R
C26 C 0.06589(10) 0.1044(2) 0.23208(11) 0.0336(4) Uani 1 1 d .
C27 C 0.02624(9) 0.1546(3) 0.16130(11) 0.0327(4) Uani 1 1 d .
C28 C 0.05003(9) 0.3020(2) 0.15082(9) 0.0293(4) Uani 1 1 d .
C29 C 0.10443(9) 0.3437(2) 0.21495(9) 0.0273(3) Uani 1 1 d .
C30 C 0.11475(9) 0.2225(2) 0.26491(9) 0.0298(4) Uani 1 1 d .
C31 C 0.05310(15) -0.0358(3) 0.26832(16) 0.0609(7) Uani 1 1 d .
H25 H 0.0200 -0.0104 0.2880 0.091 Uiso 1 1 calc R
H26 H 0.0950 -0.0684 0.3069 0.091 Uiso 1 1 calc R
H27 H 0.0360 -0.1201 0.2337 0.091 Uiso 1 1 calc R
C32 C -0.03493(11) 0.0738(4) 0.10971(16) 0.0571(7) Uani 1 1 d .
H28 H -0.0307 -0.0378 0.1189 0.086 Uiso 1 1 calc R
H29 H -0.0392 0.0938 0.0610 0.086 Uiso 1 1 calc R
H30 H -0.0747 0.1127 0.1156 0.086 Uiso 1 1 calc R
C33 C 0.01920(14) 0.4035(3) 0.08611(12) 0.0506(6) Uani 1 1 d .
H31 H -0.0137 0.4729 0.0924 0.076 Uiso 1 1 calc R
H32 H -0.0031 0.3387 0.0440 0.076 Uiso 1 1 calc R
H33 H 0.0543 0.4651 0.0799 0.076 Uiso 1 1 calc R
C34 C 0.14166(12) 0.4944(3) 0.22817(13) 0.0421(5) Uani 1 1 d .
H34 H 0.1183 0.5712 0.2452 0.063 Uiso 1 1 calc R
H35 H 0.1438 0.5309 0.1838 0.063 Uiso 1 1 calc R
H36 H 0.1872 0.4794 0.2642 0.063 Uiso 1 1 calc R
C35 C 0.16291(12) 0.2273(4) 0.34171(10) 0.0518(6) Uani 1 1 d .
H37 H 0.2032 0.2846 0.3460 0.078 Uiso 1 1 calc R
H38 H 0.1753 0.1215 0.3593 0.078 Uiso 1 1 calc R
H39 H 0.1416 0.2790 0.3699 0.078 Uiso 1 1 calc R
C36 C 0.56611(12) 0.4396(3) 0.16807(12) 0.0459(5) Uani 1 1 d .
H40 H 0.6110 0.4202 0.1695 0.069 Uiso 1 1 calc R
H41 H 0.5574 0.3685 0.2007 0.069 Uiso 1 1 calc R
H42 H 0.5633 0.5466 0.1825 0.069 Uiso 1 1 calc R
C37 C 0.51442(12) 0.4141(3) 0.09300(12) 0.0403(5) Uani 1 1 d .
H43 H 0.5139 0.3030 0.0810 0.048 Uiso 1 1 calc R
H44 H 0.4696 0.4408 0.0914 0.048 Uiso 1 1 calc R
C38 C 0.52709(9) 0.5086(2) 0.03724(10) 0.0344(4) Uani 1 1 d .
H45 H 0.5706 0.4768 0.0366 0.041 Uiso 1 1 calc R
H46 H 0.5307 0.6192 0.0510 0.041 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C1 Mo1 C2 77.35(8) . .
C1 Mo1 C3 88.69(7) . .
C2 Mo1 C3 114.07(7) . .
C1 Mo1 N1 110.69(6) . .
C2 Mo1 N1 93.58(6) . .
C3 Mo1 N1 33.62(6) . .
C1 Mo1 C26 99.89(7) . .
C2 Mo1 C26 98.82(7) . .
C3 Mo1 C26 147.10(7) . .
N1 Mo1 C26 148.86(6) . .
C1 Mo1 C27 91.07(8) . .
C2 Mo1 C27 131.23(8) . .
C3 Mo1 C27 112.81(7) . .
N1 Mo1 C27 134.16(7) . .
C26 Mo1 C27 36.15(7) . .
C1 Mo1 C30 134.69(7) . .
C2 Mo1 C30 96.41(7) . .
C3 Mo1 C30 132.63(7) . .
N1 Mo1 C30 114.50(6) . .
C26 Mo1 C30 35.94(7) . .
C27 Mo1 C30 59.35(6) . .
C1 Mo1 C28 116.83(7) . .
C2 Mo1 C28 154.51(7) . .
C3 Mo1 C28 88.42(7) . .
N1 Mo1 C28 100.01(6) . .
C26 Mo1 C28 59.30(7) . .
C27 Mo1 C28 35.36(7) . .
C30 Mo1 C28 58.33(6) . .
C1 Mo1 C29 149.18(7) . .
C2 Mo1 C29 124.71(7) . .
C3 Mo1 C29 98.88(7) . .
N1 Mo1 C29 90.71(6) . .
C26 Mo1 C29 58.82(7) . .
C27 Mo1 C29 58.41(7) . .
C30 Mo1 C29 34.72(6) . .
C28 Mo1 C29 34.59(6) . .
N1 Si1 C5 107.31(7) . .
N1 Si1 C12 105.68(7) . .
C5 Si1 C12 108.47(7) . .
N1 Si1 C19 107.27(7) . .
C5 Si1 C19 112.36(7) . .
C12 Si1 C19 115.25(8) . .
C3 N1 Si1 140.10(12) . .
C3 N1 Mo1 67.34(9) . .
Si1 N1 Mo1 152.00(8) . .
O1 C1 Mo1 176.89(16) . .
O2 C2 Mo1 176.95(18) . .
N1 C3 C4 130.59(16) . .
N1 C3 Mo1 79.05(10) . .
C4 C3 Mo1 150.34(14) . .
C3 C4 H1 109.5 . .
C3 C4 H2 109.5 . .
H1 C4 H2 109.5 . .
C3 C4 H3 109.5 . .
H1 C4 H3 109.5 . .
H2 C4 H3 109.5 . .
C10 C5 C6 117.59(16) . .
C10 C5 Si1 119.74(13) . .
C6 C5 Si1 122.58(12) . .
C7 C6 C5 120.82(16) . .
C7 C6 H4 119.6 . .
C5 C6 H4 119.6 . .
C8 C7 C6 121.07(17) . .
C8 C7 H5 119.5 . .
C6 C7 H5 119.5 . .
C7 C8 C9 118.57(16) . .
C7 C8 C11 120.50(19) . .
C9 C8 C11 120.93(18) . .
C8 C9 C10 120.65(17) . .
C8 C9 H6 119.7 . .
C10 C9 H6 119.7 . .
C9 C10 C5 121.30(17) . .
C9 C10 H7 119.3 . .
C5 C10 H7 119.3 . .
C8 C11 H8 109.5 . .
C8 C11 H9 109.5 . .
H8 C11 H9 109.5 . .
C8 C11 H10 109.5 . .
H8 C11 H10 109.5 . .
H9 C11 H10 109.5 . .
C17 C12 C13 117.59(16) . .
C17 C12 Si1 125.74(14) . .
C13 C12 Si1 116.67(13) . .
C14 C13 C12 121.50(18) . .
C14 C13 H11 119.3 . .
C12 C13 H11 119.3 . .
C15 C14 C13 120.57(18) . .
C15 C14 H12 119.7 . .
C13 C14 H12 119.7 . .
C16 C15 C14 118.26(17) . .
C16 C15 C18 121.3(2) . .
C14 C15 C18 120.4(2) . .
C15 C16 C17 121.66(19) . .
C15 C16 H13 119.2 . .
C17 C16 H13 119.2 . .
C12 C17 C16 120.41(18) . .
C12 C17 H14 119.8 . .
C16 C17 H14 119.8 . .
C15 C18 H15 109.5 . .
C15 C18 H16 109.5 . .
H15 C18 H16 109.5 . .
C15 C18 H17 109.5 . .
H15 C18 H17 109.5 . .
H16 C18 H17 109.5 . .
C20 C19 C24 117.31(15) . .
C20 C19 Si1 120.42(12) . .
C24 C19 Si1 121.90(13) . .
C21 C20 C19 121.37(16) . .
C21 C20 H18 119.3 . .
C19 C20 H18 119.3 . .
C20 C21 C22 120.91(17) . .
C20 C21 H19 119.5 . .
C22 C21 H19 119.5 . .
C23 C22 C21 118.11(16) . .
C23 C22 C25 121.03(17) . .
C21 C22 C25 120.86(18) . .
C22 C23 C24 121.20(17) . .
C22 C23 H20 119.4 . .
C24 C23 H20 119.4 . .
C23 C24 C19 121.10(17) . .
C23 C24 H21 119.5 . .
C19 C24 H21 119.5 . .
C22 C25 H22 109.5 . .
C22 C25 H23 109.5 . .
H22 C25 H23 109.5 . .
C22 C25 H24 109.5 . .
H22 C25 H24 109.5 . .
H23 C25 H24 109.5 . .
C27 C26 C30 107.20(17) . .
C27 C26 C31 126.2(2) . .
C30 C26 C31 126.2(2) . .
C27 C26 Mo1 72.22(10) . .
C30 C26 Mo1 73.91(10) . .
C31 C26 Mo1 125.20(15) . .
C28 C27 C26 108.42(17) . .
C28 C27 C32 125.7(2) . .
C26 C27 C32 125.5(2) . .
C28 C27 Mo1 75.02(10) . .
C26 C27 Mo1 71.63(10) . .
C32 C27 Mo1 124.51(15) . .
C29 C28 C27 107.86(16) . .
C29 C28 C33 125.5(2) . .
C27 C28 C33 126.34(19) . .
C29 C28 Mo1 73.76(10) . .
C27 C28 Mo1 69.62(10) . .
C33 C28 Mo1 126.62(13) . .
C30 C29 C28 108.32(17) . .
C30 C29 C34 126.26(18) . .
C28 C29 C34 125.34(19) . .
C30 C29 Mo1 70.48(10) . .
C28 C29 Mo1 71.64(10) . .
C34 C29 Mo1 126.18(12) . .
C29 C30 C26 108.19(16) . .
C29 C30 C35 125.4(2) . .
C26 C30 C35 126.0(2) . .
C29 C30 Mo1 74.80(9) . .
C26 C30 Mo1 70.15(10) . .
C35 C30 Mo1 126.64(13) . .
C26 C31 H25 109.5 . .
C26 C31 H26 109.5 . .
H25 C31 H26 109.5 . .
C26 C31 H27 109.5 . .
H25 C31 H27 109.5 . .
H26 C31 H27 109.5 . .
C27 C32 H28 109.5 . .
C27 C32 H29 109.5 . .
H28 C32 H29 109.5 . .
C27 C32 H30 109.5 . .
H28 C32 H30 109.5 . .
H29 C32 H30 109.5 . .
C28 C33 H31 109.5 . .
C28 C33 H32 109.5 . .
H31 C33 H32 109.5 . .
C28 C33 H33 109.5 . .
H31 C33 H33 109.5 . .
H32 C33 H33 109.5 . .
C29 C34 H34 109.5 . .
C29 C34 H35 109.5 . .
H34 C34 H35 109.5 . .
C29 C34 H36 109.5 . .
H34 C34 H36 109.5 . .
H35 C34 H36 109.5 . .
C30 C35 H37 109.5 . .
C30 C35 H38 109.5 . .
H37 C35 H38 109.5 . .
C30 C35 H39 109.5 . .
H37 C35 H39 109.5 . .
H38 C35 H39 109.5 . .
C37 C36 H40 109.5 . .
C37 C36 H41 109.5 . .
H40 C36 H41 109.5 . .
C37 C36 H42 109.5 . .
H40 C36 H42 109.5 . .
H41 C36 H42 109.5 . .
C38 C37 C36 113.70(19) . .
C38 C37 H43 108.8 . .
C36 C37 H43 108.8 . .
C38 C37 H44 108.8 . .
C36 C37 H44 108.8 . .
H43 C37 H44 107.7 . .
C37 C38 C38 113.8(2) . 3_665
C37 C38 H45 108.8 . .
C38 C38 H45 108.8 3_665 .
C37 C38 H46 108.8 . .
C38 C38 H46 108.8 3_665 .
H45 C38 H46 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 1.9373(19) .
Mo1 C2 1.9660(19) .
Mo1 C3 2.0906(16) .
Mo1 N1 2.2242(13) .
Mo1 C26 2.2969(18) .
Mo1 C27 2.3046(17) .
Mo1 C30 2.3463(17) .
Mo1 C28 2.3749(17) .
Mo1 C29 2.4024(18) .
Si1 N1 1.7556(14) .
Si1 C5 1.8602(17) .
Si1 C12 1.8619(17) .
Si1 C19 1.8674(17) .
O1 C1 1.166(2) .
O2 C2 1.158(3) .
N1 C3 1.254(2) .
C3 C4 1.487(2) .
C4 H1 0.9800 .
C4 H2 0.9800 .
C4 H3 0.9800 .
C5 C10 1.399(2) .
C5 C6 1.402(2) .
C6 C7 1.391(2) .
C6 H4 0.9500 .
C7 C8 1.389(3) .
C7 H5 0.9500 .
C8 C9 1.389(3) .
C8 C11 1.507(3) .
C9 C10 1.391(3) .
C9 H6 0.9500 .
C10 H7 0.9500 .
C11 H8 0.9800 .
C11 H9 0.9800 .
C11 H10 0.9800 .
C12 C17 1.388(2) .
C12 C13 1.400(2) .
C13 C14 1.389(3) .
C13 H11 0.9500 .
C14 C15 1.384(3) .
C14 H12 0.9500 .
C15 C16 1.380(3) .
C15 C18 1.511(3) .
C16 C17 1.398(3) .
C16 H13 0.9500 .
C17 H14 0.9500 .
C18 H15 0.9800 .
C18 H16 0.9800 .
C18 H17 0.9800 .
C19 C20 1.401(2) .
C19 C24 1.403(2) .
C20 C21 1.388(2) .
C20 H18 0.9500 .
C21 C22 1.396(3) .
C21 H19 0.9500 .
C22 C23 1.390(3) .
C22 C25 1.508(3) .
C23 C24 1.390(3) .
C23 H20 0.9500 .
C24 H21 0.9500 .
C25 H22 0.9800 .
C25 H23 0.9800 .
C25 H24 0.9800 .
C26 C27 1.428(3) .
C26 C30 1.433(3) .
C26 C31 1.503(3) .
C27 C28 1.423(3) .
C27 C32 1.502(3) .
C28 C29 1.421(3) .
C28 C33 1.506(3) .
C29 C30 1.418(3) .
C29 C34 1.499(3) .
C30 C35 1.504(3) .
C31 H25 0.9800 .
C31 H26 0.9800 .
C31 H27 0.9800 .
C32 H28 0.9800 .
C32 H29 0.9800 .
C32 H30 0.9800 .
C33 H31 0.9800 .
C33 H32 0.9800 .
C33 H33 0.9800 .
C34 H34 0.9800 .
C34 H35 0.9800 .
C34 H36 0.9800 .
C35 H37 0.9800 .
C35 H38 0.9800 .
C35 H39 0.9800 .
C36 C37 1.517(3) .
C36 H40 0.9800 .
C36 H41 0.9800 .
C36 H42 0.9800 .
C37 C38 1.516(3) .
C37 H43 0.9900 .
C37 H44 0.9900 .
C38 C38 1.519(4) 3_665
C38 H45 0.9900 .
C38 H46 0.9900 .
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_4
C5 Si1 N1 C3 -84.2(2) .
C12 Si1 N1 C3 160.2(2) .
C19 Si1 N1 C3 36.8(2) .
C5 Si1 N1 Mo1 81.73(17) .
C12 Si1 N1 Mo1 -33.87(19) .
C19 Si1 N1 Mo1 -157.33(16) .
C1 Mo1 N1 C3 52.25(12) .
C2 Mo1 N1 C3 130.08(12) .
C26 Mo1 N1 C3 -116.30(15) .
C27 Mo1 N1 C3 -61.00(13) .
C30 Mo1 N1 C3 -131.22(11) .
C28 Mo1 N1 C3 -71.57(11) .
C29 Mo1 N1 C3 -105.08(11) .
C1 Mo1 N1 Si1 -118.01(17) .
C2 Mo1 N1 Si1 -40.18(18) .
C3 Mo1 N1 Si1 -170.3(2) .
C26 Mo1 N1 Si1 73.4(2) .
C27 Mo1 N1 Si1 128.75(16) .
C30 Mo1 N1 Si1 58.53(18) .
C28 Mo1 N1 Si1 118.18(17) .
C29 Mo1 N1 Si1 84.67(17) .
Si1 N1 C3 C4 -5.7(4) .
Mo1 N1 C3 C4 -178.5(2) .
Si1 N1 C3 Mo1 172.88(17) .
C1 Mo1 C3 N1 -132.28(11) .
C2 Mo1 C3 N1 -56.76(13) .
C26 Mo1 C3 N1 121.41(14) .
C27 Mo1 C3 N1 137.11(10) .
C30 Mo1 C3 N1 68.50(13) .
C28 Mo1 C3 N1 110.83(11) .
C29 Mo1 C3 N1 77.74(11) .
C1 Mo1 C3 C4 45.5(3) .
C2 Mo1 C3 C4 121.0(3) .
N1 Mo1 C3 C4 177.8(4) .
C26 Mo1 C3 C4 -60.8(4) .
C27 Mo1 C3 C4 -45.1(3) .
C30 Mo1 C3 C4 -113.7(3) .
C28 Mo1 C3 C4 -71.4(3) .
C29 Mo1 C3 C4 -104.5(3) .
N1 Si1 C5 C10 -175.17(13) .
C12 Si1 C5 C10 -61.43(15) .
C19 Si1 C5 C10 67.16(15) .
N1 Si1 C5 C6 1.25(15) .
C12 Si1 C5 C6 114.99(14) .
C19 Si1 C5 C6 -116.42(14) .
C10 C5 C6 C7 0.1(2) .
Si1 C5 C6 C7 -176.44(13) .
C5 C6 C7 C8 -0.2(3) .
C6 C7 C8 C9 -0.1(3) .
C6 C7 C8 C11 -179.58(17) .
C7 C8 C9 C10 0.5(3) .
C11 C8 C9 C10 179.94(17) .
C8 C9 C10 C5 -0.6(3) .
C6 C5 C10 C9 0.3(2) .
Si1 C5 C10 C9 176.91(13) .
N1 Si1 C12 C17 -122.77(16) .
C5 Si1 C12 C17 122.42(16) .
C19 Si1 C12 C17 -4.52(19) .
N1 Si1 C12 C13 58.10(15) .
C5 Si1 C12 C13 -56.71(15) .
C19 Si1 C12 C13 176.35(13) .
C17 C12 C13 C14 0.2(3) .
Si1 C12 C13 C14 179.35(15) .
C12 C13 C14 C15 -1.0(3) .
C13 C14 C15 C16 1.6(3) .
C13 C14 C15 C18 -178.5(2) .
C14 C15 C16 C17 -1.2(3) .
C18 C15 C16 C17 178.8(2) .
C13 C12 C17 C16 0.2(3) .
Si1 C12 C17 C16 -178.95(16) .
C15 C16 C17 C12 0.4(3) .
N1 Si1 C19 C20 56.12(15) .
C5 Si1 C19 C20 173.82(13) .
C12 Si1 C19 C20 -61.24(16) .
N1 Si1 C19 C24 -116.66(14) .
C5 Si1 C19 C24 1.03(17) .
C12 Si1 C19 C24 125.98(14) .
C24 C19 C20 C21 0.6(3) .
Si1 C19 C20 C21 -172.50(14) .
C19 C20 C21 C22 -0.9(3) .
C20 C21 C22 C23 0.5(3) .
C20 C21 C22 C25 -179.80(18) .
C21 C22 C23 C24 0.2(3) .
C25 C22 C23 C24 -179.60(19) .
C22 C23 C24 C19 -0.4(3) .
C20 C19 C24 C23 0.0(3) .
Si1 C19 C24 C23 172.99(15) .
C1 Mo1 C26 C27 -78.08(13) .
C2 Mo1 C26 C27 -156.67(13) .
C3 Mo1 C26 C27 25.0(2) .
N1 Mo1 C26 C27 91.04(16) .
C30 Mo1 C26 C27 114.57(17) .
C28 Mo1 C26 C27 37.34(12) .
C29 Mo1 C26 C27 77.90(12) .
C1 Mo1 C26 C30 167.35(12) .
C2 Mo1 C26 C30 88.76(12) .
C3 Mo1 C26 C30 -89.55(17) .
N1 Mo1 C26 C30 -23.52(19) .
C27 Mo1 C26 C30 -114.57(17) .
C28 Mo1 C26 C30 -77.23(12) .
C29 Mo1 C26 C30 -36.67(10) .
C1 Mo1 C26 C31 44.1(2) .
C2 Mo1 C26 C31 -34.5(2) .
C3 Mo1 C26 C31 147.2(2) .
N1 Mo1 C26 C31 -146.79(19) .
C27 Mo1 C26 C31 122.2(3) .
C30 Mo1 C26 C31 -123.3(3) .
C28 Mo1 C26 C31 159.5(2) .
C29 Mo1 C26 C31 -159.9(2) .
C30 C26 C27 C28 -0.4(2) .
C31 C26 C27 C28 172.4(2) .
Mo1 C26 C27 C28 -66.57(12) .
C30 C26 C27 C32 -174.06(19) .
C31 C26 C27 C32 -1.3(3) .
Mo1 C26 C27 C32 119.8(2) .
C30 C26 C27 Mo1 66.17(12) .
C31 C26 C27 Mo1 -121.0(2) .
C1 Mo1 C27 C28 -138.91(11) .
C2 Mo1 C27 C28 147.04(12) .
C3 Mo1 C27 C28 -49.88(12) .
N1 Mo1 C27 C28 -18.20(14) .
C26 Mo1 C27 C28 115.69(16) .
C30 Mo1 C27 C28 77.33(12) .
C29 Mo1 C27 C28 36.55(10) .
C1 Mo1 C27 C26 105.40(13) .
C2 Mo1 C27 C26 31.35(16) .
C3 Mo1 C27 C26 -165.57(11) .
N1 Mo1 C27 C26 -133.89(11) .
C30 Mo1 C27 C26 -38.35(12) .
C28 Mo1 C27 C26 -115.69(16) .
C29 Mo1 C27 C26 -79.13(12) .
C1 Mo1 C27 C32 -15.6(2) .
C2 Mo1 C27 C32 -89.7(2) .
C3 Mo1 C27 C32 73.4(2) .
N1 Mo1 C27 C32 105.1(2) .
C26 Mo1 C27 C32 -121.0(3) .
C30 Mo1 C27 C32 -159.4(2) .
C28 Mo1 C27 C32 123.3(3) .
C29 Mo1 C27 C32 159.9(2) .
C26 C27 C28 C29 0.0(2) .
C32 C27 C28 C29 173.67(19) .
Mo1 C27 C28 C29 -64.34(12) .
C26 C27 C28 C33 -174.54(18) .
C32 C27 C28 C33 -0.9(3) .
Mo1 C27 C28 C33 121.12(18) .
C26 C27 C28 Mo1 64.35(13) .
C32 C27 C28 Mo1 -122.0(2) .
C1 Mo1 C28 C29 164.10(11) .
C2 Mo1 C28 C29 44.7(2) .
C3 Mo1 C28 C29 -108.17(11) .
N1 Mo1 C28 C29 -76.47(11) .
C26 Mo1 C28 C29 78.49(12) .
C27 Mo1 C28 C29 116.68(16) .
C30 Mo1 C28 C29 36.23(11) .
C1 Mo1 C28 C27 47.42(13) .
C2 Mo1 C28 C27 -72.0(2) .
C3 Mo1 C28 C27 135.15(11) .
N1 Mo1 C28 C27 166.85(11) .
C26 Mo1 C28 C27 -38.19(11) .
C30 Mo1 C28 C27 -80.45(12) .
C29 Mo1 C28 C27 -116.68(16) .
C1 Mo1 C28 C33 -73.3(2) .
C2 Mo1 C28 C33 167.3(2) .
C3 Mo1 C28 C33 14.4(2) .
N1 Mo1 C28 C33 46.1(2) .
C26 Mo1 C28 C33 -159.0(2) .
C27 Mo1 C28 C33 -120.8(2) .
C30 Mo1 C28 C33 158.8(2) .
C29 Mo1 C28 C33 122.6(2) .
C27 C28 C29 C30 0.39(19) .
C33 C28 C29 C30 174.99(18) .
Mo1 C28 C29 C30 -61.26(12) .
C27 C28 C29 C34 -176.54(16) .
C33 C28 C29 C34 -1.9(3) .
Mo1 C28 C29 C34 121.81(17) .
C27 C28 C29 Mo1 61.65(12) .
C33 C28 C29 Mo1 -123.75(19) .
C1 Mo1 C29 C30 89.48(16) .
C2 Mo1 C29 C30 -40.41(13) .
C3 Mo1 C29 C30 -168.02(10) .
N1 Mo1 C29 C30 -135.26(11) .
C26 Mo1 C29 C30 37.98(11) .
C27 Mo1 C29 C30 80.60(12) .
C28 Mo1 C29 C30 117.98(16) .
C1 Mo1 C29 C28 -28.50(19) .
C2 Mo1 C29 C28 -158.39(11) .
C3 Mo1 C29 C28 74.00(12) .
N1 Mo1 C29 C28 106.76(11) .
C26 Mo1 C29 C28 -80.00(12) .
C27 Mo1 C29 C28 -37.38(11) .
C30 Mo1 C29 C28 -117.98(16) .
C1 Mo1 C29 C34 -149.32(17) .
C2 Mo1 C29 C34 80.80(19) .
C3 Mo1 C29 C34 -46.81(18) .
N1 Mo1 C29 C34 -14.06(17) .
C26 Mo1 C29 C34 159.2(2) .
C27 Mo1 C29 C34 -158.2(2) .
C30 Mo1 C29 C34 121.2(2) .
C28 Mo1 C29 C34 -120.8(2) .
C28 C29 C30 C26 -0.63(19) .
C34 C29 C30 C26 176.25(17) .
Mo1 C29 C30 C26 -62.64(12) .
C28 C29 C30 C35 -173.56(17) .
C34 C29 C30 C35 3.3(3) .
Mo1 C29 C30 C35 124.44(18) .
C28 C29 C30 Mo1 62.01(12) .
C34 C29 C30 Mo1 -121.11(17) .
C27 C26 C30 C29 0.6(2) .
C31 C26 C30 C29 -172.2(2) .
Mo1 C26 C30 C29 65.67(12) .
C27 C26 C30 C35 173.50(18) .
C31 C26 C30 C35 0.7(3) .
Mo1 C26 C30 C35 -121.46(19) .
C27 C26 C30 Mo1 -65.04(13) .
C31 C26 C30 Mo1 122.2(2) .
C1 Mo1 C30 C29 -133.89(12) .
C2 Mo1 C30 C29 147.57(11) .
C3 Mo1 C30 C29 16.19(14) .
N1 Mo1 C30 C29 50.66(11) .
C26 Mo1 C30 C29 -116.23(16) .
C27 Mo1 C30 C29 -77.65(12) .
C28 Mo1 C30 C29 -36.09(10) .
C1 Mo1 C30 C26 -17.66(16) .
C2 Mo1 C30 C26 -96.20(12) .
C3 Mo1 C30 C26 132.42(12) .
N1 Mo1 C30 C26 166.89(11) .
C27 Mo1 C30 C26 38.58(12) .
C28 Mo1 C30 C26 80.14(12) .
C29 Mo1 C30 C26 116.23(16) .
C1 Mo1 C30 C35 103.0(2) .
C2 Mo1 C30 C35 24.5(2) .
C3 Mo1 C30 C35 -106.9(2) .
N1 Mo1 C30 C35 -72.4(2) .
C26 Mo1 C30 C35 120.7(3) .
C27 Mo1 C30 C35 159.3(2) .
C28 Mo1 C30 C35 -159.2(2) .
C29 Mo1 C30 C35 -123.1(2) .
C36 C37 C38 C38 -176.2(2) 3_665
