#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:00:39 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178881 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/10/4111031.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_4111031
loop_
_publ_author_name
'Yi-Chou Tsai'
'Yang-Miin Lin'
'Jen-Shiang K. Yu'
'Jenn-Kang Hwang'
_publ_section_title
;
 A Three-Coordinate and Quadruply Bonded Mo-Mo Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13980
_journal_page_last               13981
_journal_paper_doi               10.1021/ja0635884
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C52 H80 Mo2 N4 Si2'
_chemical_formula_sum            'C52 H80 Mo2 N4 Si2'
_chemical_formula_weight         1009.26
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.0730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.2370(2)
_cell_length_b                   18.6080(4)
_cell_length_c                   12.8100(3)
_cell_measurement_reflns_used    48149
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_volume                     2642.05(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1069
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20139
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9971
_exptl_absorpt_correction_T_min  0.5753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.0116(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.224
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4582
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.243
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+6.5433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1603
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                4096
_reflns_number_total             4582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0635884si20060815_042636.cif
_cod_data_source_block           2
_cod_original_cell_volume        2642.05(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4111031
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 0.51357(6) -0.00019(5) 0.42126(6) 0.0424(3) Uani 0.80 1 d P . .
Mo1' Mo 0.5421(3) 0.0397(3) 0.4532(3) 0.0451(9) Uani 0.15 1 d P . .
Mo1A Mo 0.4902 -0.0399 0.3846 0.045(3) Uani 0.05 1 d P . .
Si1 Si 0.25745(12) 0.05695(8) 0.36880(12) 0.0385(4) Uani 1 1 d . . .
N1 N 0.3783(4) 0.0635(2) 0.3306(3) 0.0355(9) Uani 1 1 d . . .
N2 N 0.3262(4) 0.0445(2) 0.5195(3) 0.0352(9) Uani 1 1 d . . .
C1 C 0.3768(4) 0.1020(3) 0.2327(4) 0.0395(11) Uani 1 1 d . . .
C2 C 0.3519(5) 0.0656(3) 0.1283(4) 0.0470(13) Uani 1 1 d . . .
C3 C 0.3163(6) -0.0122(4) 0.1093(5) 0.0601(16) Uani 1 1 d . . .
H3 H 0.3184 -0.0297 0.1806 0.072 Uiso 1 1 d R . .
C4 C 0.1875(8) -0.0222(5) 0.0146(6) 0.090(3) Uani 1 1 d . . .
H4A H 0.1703 -0.0727 0.0026 0.108 Uiso 1 1 d R . .
H4B H 0.1834 -0.0010 -0.0553 0.108 Uiso 1 1 d R . .
H4C H 0.1293 0.0003 0.0359 0.108 Uiso 1 1 d R . .
C5 C 0.4082(8) -0.0557(4) 0.0828(7) 0.088(2) Uani 1 1 d . . .
H5A H 0.3828 -0.1049 0.0674 0.106 Uiso 1 1 d R . .
H5B H 0.4816 -0.0531 0.1522 0.106 Uiso 1 1 d R . .
H5C H 0.4218 -0.0368 0.0196 0.106 Uiso 1 1 d R . .
C6 C 0.3594(6) 0.1038(4) 0.0376(5) 0.0593(16) Uani 1 1 d . . .
H6 H 0.3450 0.0780 -0.0319 0.071 Uiso 1 1 d R . .
C7 C 0.3914(6) 0.1753(4) 0.0490(5) 0.0646(18) Uani 1 1 d . . .
H7 H 0.3955 0.2022 -0.0132 0.078 Uiso 1 1 d R . .
C8 C 0.4121(6) 0.2112(3) 0.1506(6) 0.0600(16) Uani 1 1 d . . .
H8 H 0.4331 0.2611 0.1547 0.072 Uiso 1 1 d R . .
C9 C 0.4067(5) 0.1759(3) 0.2433(5) 0.0471(13) Uani 1 1 d . . .
C10 C 0.4344(7) 0.2170(3) 0.3534(6) 0.0638(17) Uani 1 1 d . . .
H10 H 0.3999 0.1900 0.3960 0.077 Uiso 1 1 d R . .
C11 C 0.5686(8) 0.2274(6) 0.4234(7) 0.103(3) Uani 1 1 d . . .
H11A H 0.5844 0.2541 0.4924 0.124 Uiso 1 1 d R . .
H11B H 0.6038 0.2518 0.3790 0.124 Uiso 1 1 d R . .
H11C H 0.6032 0.1803 0.4435 0.124 Uiso 1 1 d R . .
C12 C 0.3731(11) 0.2900(4) 0.3335(9) 0.115(4) Uani 1 1 d . . .
H12A H 0.3914 0.3140 0.4053 0.138 Uiso 1 1 d R . .
H12B H 0.2876 0.2826 0.2937 0.138 Uiso 1 1 d R . .
H12C H 0.4000 0.3190 0.2868 0.138 Uiso 1 1 d R . .
C13 C 0.1619(5) -0.0222(4) 0.3026(5) 0.0597(17) Uani 1 1 d . . .
H13A H 0.0956 -0.0252 0.3237 0.072 Uiso 1 1 d R . .
H13B H 0.2117 -0.0642 0.3296 0.072 Uiso 1 1 d R . .
H13C H 0.1316 -0.0193 0.2202 0.072 Uiso 1 1 d R . .
C14 C 0.1525(6) 0.1355(4) 0.3152(6) 0.0677(18) Uani 1 1 d . . .
H14A H 0.0869 0.1309 0.3371 0.081 Uiso 1 1 d R . .
H14B H 0.1213 0.1386 0.2328 0.081 Uiso 1 1 d R . .
H14C H 0.1977 0.1781 0.3492 0.081 Uiso 1 1 d R . .
C15 C 0.2678(4) 0.0603(3) 0.5928(4) 0.0352(10) Uani 1 1 d . . .
C16 C 0.2633(5) 0.1322(3) 0.6279(5) 0.0479(13) Uani 1 1 d . A .
C17 C 0.3270(7) 0.1921(3) 0.5970(6) 0.077(2) Uani 1 1 d D . .
H17 H 0.3395 0.1793 0.5303 0.092 Uiso 1 1 d R A .
C18A C 0.4849 0.1853 0.7031 0.116(10) Uiso 0.369(18) 1 d PD A 1
H18A H 0.5105 0.1361 0.7100 0.174 Uiso 0.369(18) 1 calc PR A 1
H18B H 0.4921 0.2023 0.7765 0.174 Uiso 0.369(18) 1 calc PR A 1
H18C H 0.5347 0.2141 0.6783 0.174 Uiso 0.369(18) 1 calc PR A 1
C19A C 0.300(3) 0.2618(14) 0.596(2) 0.096(8) Uiso 0.369(18) 1 d P A 1
H19A H 0.3516 0.2897 0.5727 0.144 Uiso 0.369(18) 1 calc PR A 1
H19B H 0.3116 0.2762 0.6723 0.144 Uiso 0.369(18) 1 calc PR A 1
H19C H 0.2173 0.2695 0.5434 0.144 Uiso 0.369(18) 1 calc PR A 1
C18 C 0.4300(12) 0.2183(7) 0.6890(10) 0.079(4) Uiso 0.631(18) 1 d P A 2
H18D H 0.4644 0.2565 0.6623 0.119 Uiso 0.631(18) 1 calc PR A 2
H18E H 0.4879 0.1803 0.7199 0.119 Uiso 0.631(18) 1 calc PR A 2
H18F H 0.4083 0.2362 0.7480 0.119 Uiso 0.631(18) 1 calc PR A 2
C19 C 0.2250(12) 0.2574(6) 0.5396(10) 0.067(3) Uiso 0.631(18) 1 d P A 2
H19D H 0.1548 0.2382 0.4773 0.100 Uiso 0.631(18) 1 calc PR A 2
H19E H 0.2589 0.2949 0.5111 0.100 Uiso 0.631(18) 1 calc PR A 2
H19F H 0.2027 0.2766 0.5974 0.100 Uiso 0.631(18) 1 calc PR A 2
C20 C 0.2072(6) 0.1465(3) 0.6985(5) 0.0558(15) Uani 1 1 d . . .
H20 H 0.2003 0.1950 0.7209 0.067 Uiso 1 1 d R A .
C21 C 0.1545(6) 0.0932(3) 0.7353(5) 0.0554(15) Uani 1 1 d . A .
H21 H 0.1165 0.1039 0.7855 0.066 Uiso 1 1 d R . .
C22 C 0.1606(5) 0.0234(3) 0.7040(4) 0.0465(13) Uani 1 1 d . . .
H22 H 0.1241 -0.0122 0.7332 0.056 Uiso 1 1 d R A .
C23 C 0.2175(4) 0.0055(3) 0.6342(4) 0.0364(10) Uani 1 1 d . A .
C24 C 0.2255(5) -0.0734(3) 0.6106(5) 0.0477(13) Uani 1 1 d . . .
H24 H 0.2629 -0.0766 0.5583 0.057 Uiso 1 1 d R A .
C25 C 0.3011(6) -0.1126(4) 0.7229(6) 0.0681(18) Uani 1 1 d . A .
H25A H 0.3063 -0.1627 0.7080 0.082 Uiso 1 1 d R . .
H25B H 0.2659 -0.1072 0.7767 0.082 Uiso 1 1 d R . .
H25C H 0.3804 -0.0919 0.7548 0.082 Uiso 1 1 d R . .
C26 C 0.1036(7) -0.1096(4) 0.5525(6) 0.079(2) Uani 1 1 d . A .
H26A H 0.1133 -0.1596 0.5399 0.095 Uiso 1 1 d R . .
H26B H 0.0609 -0.0861 0.4797 0.095 Uiso 1 1 d R . .
H26C H 0.0588 -0.1049 0.5981 0.095 Uiso 1 1 d 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'
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'
O O 0.0106 0.0060 '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
Mo1' Mo1 Mo1A 172.9(3) . .
Mo1' Mo1 N2 92.4(3) . 3_656
Mo1A Mo1 N2 84.01(13) . 3_656
Mo1' Mo1 N1 80.1(3) . .
Mo1A Mo1 N1 101.21(13) . .
N2 Mo1 N1 159.48(17) 3_656 .
Mo1' Mo1 Mo1' 97.9(3) . 3_656
Mo1A Mo1 Mo1' 88.69(17) . 3_656
N2 Mo1 Mo1' 98.63(15) 3_656 3_656
N1 Mo1 Mo1' 101.30(15) . 3_656
Mo1' Mo1 Mo1 75.2(2) . 3_656
Mo1A Mo1 Mo1 111.37(8) . 3_656
N2 Mo1 Mo1 99.37(12) 3_656 3_656
N1 Mo1 Mo1 97.14(12) . 3_656
Mo1' Mo1 Mo1 22.70(13) 3_656 3_656
Mo1' Mo1 Mo1A 57.4(2) . 3_656
Mo1A Mo1 Mo1A 129.14(5) . 3_656
N2 Mo1 Mo1A 99.78(11) 3_656 3_656
N1 Mo1 Mo1A 92.28(11) . 3_656
Mo1' Mo1 Mo1A 40.46(15) 3_656 3_656
Mo1 Mo1 Mo1A 17.77(3) 3_656 3_656
Mo1 Mo1' Mo1A 3.55(13) . .
Mo1 Mo1' N1 75.2(3) . .
Mo1A Mo1' N1 75.9(2) . .
Mo1 Mo1' Mo1 82.1(3) . 3_656
Mo1A Mo1' Mo1 85.4(2) . 3_656
N1 Mo1' Mo1 97.71(19) . 3_656
Mo1 Mo1' N2 64.6(3) . 3_656
Mo1A Mo1' N2 62.79(19) . 3_656
N1 Mo1' N2 135.6(3) . 3_656
Mo1 Mo1' N2 94.70(19) 3_656 3_656
Mo1 Mo1' Mo1A 104.2(3) . 3_656
Mo1A Mo1' Mo1A 107.6(2) . 3_656
N1 Mo1' Mo1A 102.24(19) . 3_656
Mo1 Mo1' Mo1A 22.14(5) 3_656 3_656
N2 Mo1' Mo1A 104.99(18) 3_656 3_656
Mo1 Mo1' Mo1' 61.6(3) . 3_656
Mo1A Mo1' Mo1' 64.9(2) . 3_656
N1 Mo1' Mo1' 91.6(2) . 3_656
Mo1 Mo1' Mo1' 20.55(9) 3_656 3_656
N2 Mo1' Mo1' 85.4(3) 3_656 3_656
Mo1A Mo1' Mo1' 42.68(13) 3_656 3_656
Mo1 Mo1A Mo1' 3.51(13) . .
Mo1 Mo1A N2 71.47(12) . 3_656
Mo1' Mo1A N2 69.73(17) . 3_656
Mo1 Mo1A Mo1' 69.17(14) . 3_656
Mo1' Mo1A Mo1' 72.4(2) . 3_656
N2 Mo1A Mo1' 91.31(14) 3_656 3_656
Mo1 Mo1A N1 57.26(11) . .
Mo1' Mo1A N1 57.95(16) . .
N2 Mo1A N1 125.25(15) 3_656 .
Mo1' Mo1A N1 87.77(15) 3_656 .
Mo1 Mo1A Mo1 50.86(5) . 3_656
Mo1' Mo1A Mo1 54.12(12) . 3_656
N2 Mo1A Mo1 84.17(11) 3_656 3_656
Mo1' Mo1A Mo1 18.33(13) 3_656 3_656
N1 Mo1A Mo1 78.35(10) . 3_656
N1 Si1 N2 104.33(19) . .
N1 Si1 C13 111.9(2) . .
N2 Si1 C13 108.3(2) . .
N1 Si1 C14 111.9(3) . .
N2 Si1 C14 116.0(3) . .
C13 Si1 C14 104.6(3) . .
C1 N1 Si1 125.4(3) . .
C1 N1 Mo1 120.8(3) . .
Si1 N1 Mo1 113.1(2) . .
C1 N1 Mo1' 115.6(3) . .
Si1 N1 Mo1' 116.7(2) . .
Mo1 N1 Mo1' 24.68(15) . .
C1 N1 Mo1A 117.8(3) . .
Si1 N1 Mo1A 108.98(19) . .
Mo1 N1 Mo1A 21.53(5) . .
Mo1' N1 Mo1A 46.12(18) . .
C15 N2 Si1 123.5(3) . .
C15 N2 Mo1 121.9(3) . 3_656
Si1 N2 Mo1 114.5(2) . 3_656
C15 N2 Mo1A 109.9(3) . 3_656
Si1 N2 Mo1A 123.6(2) . 3_656
Mo1 N2 Mo1A 24.52(6) 3_656 3_656
C15 N2 Mo1' 125.9(3) . 3_656
Si1 N2 Mo1' 104.4(2) . 3_656
Mo1 N2 Mo1' 23.04(12) 3_656 3_656
Mo1A N2 Mo1' 47.49(16) 3_656 3_656
C2 C1 C9 120.0(5) . .
C2 C1 N1 120.4(5) . .
C9 C1 N1 119.6(5) . .
C6 C2 C1 118.7(6) . .
C6 C2 C3 118.1(5) . .
C1 C2 C3 123.2(5) . .
C2 C3 C5 110.8(6) . .
C2 C3 C4 112.0(6) . .
C5 C3 C4 111.2(6) . .
C2 C3 H3 106.6 . .
C5 C3 H3 107.6 . .
C4 C3 H3 108.3 . .
C3 C4 H4A 109.1 . .
C3 C4 H4B 108.4 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 110.9 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 110.1 . .
C3 C5 H5B 104.7 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 113.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C2 121.2(6) . .
C7 C6 H6 121.0 . .
C2 C6 H6 117.7 . .
C6 C7 C8 119.7(5) . .
C6 C7 H7 121.9 . .
C8 C7 H7 118.4 . .
C9 C8 C7 121.4(6) . .
C9 C8 H8 121.4 . .
C7 C8 H8 117.1 . .
C8 C9 C1 118.9(5) . .
C8 C9 C10 119.3(5) . .
C1 C9 C10 121.8(5) . .
C9 C10 C11 112.1(6) . .
C9 C10 C12 113.3(6) . .
C11 C10 C12 108.6(7) . .
C9 C10 H10 106.7 . .
C11 C10 H10 111.0 . .
C12 C10 H10 105.0 . .
C10 C11 H11A 110.9 . .
C10 C11 H11B 110.8 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 106.7 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 110.9 . .
C10 C12 H12B 108.0 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.4 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 111.3 . .
Si1 C13 H13B 107.6 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.4 . .
Si1 C14 H14A 110.6 . .
Si1 C14 H14B 110.0 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 107.8 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C23 C15 C16 118.9(4) . .
C23 C15 N2 121.3(4) . .
C16 C15 N2 119.8(4) . .
C20 C16 C15 119.2(5) . .
C20 C16 C17 119.2(5) . .
C15 C16 C17 121.4(5) . .
C19A C17 C18 78.4(14) . .
C19A C17 C16 124.4(14) . .
C18 C17 C16 114.8(8) . .
C19A C17 C19 32.4(13) . .
C18 C17 C19 110.8(8) . .
C16 C17 C19 106.3(7) . .
C19A C17 C18A 104.5(14) . .
C18 C17 C18A 27.2(6) . .
C16 C17 C18A 104.8(5) . .
C19 C17 C18A 136.9(6) . .
C19A C17 H17 111.5 . .
C18 C17 H17 114.2 . .
C16 C17 H17 110.3 . .
C19 C17 H17 99.1 . .
C18A C17 H17 97.3 . .
C17 C18A H18A 109.5 . .
C17 C18A H18B 109.5 . .
H18A C18A H18B 109.5 . .
C17 C18A H18C 109.5 . .
H18A C18A H18C 109.5 . .
H18B C18A H18C 109.5 . .
C17 C19A H19A 109.5 . .
C17 C19A H19B 109.5 . .
H19A C19A H19B 109.5 . .
C17 C19A H19C 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C17 C18 H18D 109.5 . .
C17 C18 H18E 109.5 . .
H18D C18 H18E 109.5 . .
C17 C18 H18F 109.5 . .
H18D C18 H18F 109.5 . .
H18E C18 H18F 109.5 . .
C17 C19 H19D 109.5 . .
C17 C19 H19E 109.5 . .
H19D C19 H19E 109.5 . .
C17 C19 H19F 109.5 . .
H19D C19 H19F 109.5 . .
H19E C19 H19F 109.5 . .
C21 C20 C16 121.6(5) . .
C21 C20 H20 117.6 . .
C16 C20 H20 120.7 . .
C20 C21 C22 119.5(5) . .
C20 C21 H21 120.6 . .
C22 C21 H21 119.8 . .
C21 C22 C23 121.5(5) . .
C21 C22 H22 116.6 . .
C23 C22 H22 121.9 . .
C22 C23 C15 119.2(5) . .
C22 C23 C24 117.1(5) . .
C15 C23 C24 123.6(4) . .
C23 C24 C26 113.4(5) . .
C23 C24 C25 109.9(5) . .
C26 C24 C25 109.2(5) . .
C23 C24 H24 106.9 . .
C26 C24 H24 106.9 . .
C25 C24 H24 110.5 . .
C24 C25 H25A 110.0 . .
C24 C25 H25B 110.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 108.0 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 110.3 . .
C24 C26 H26B 107.0 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 111.0 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1' 0.849(5) .
Mo1 Mo1A 0.8575(10) .
Mo1 N2 1.959(4) 3_656
Mo1 N1 1.966(4) .
Mo1 Mo1' 2.127(3) 3_656
Mo1 Mo1 2.1790(12) 3_656
Mo1 Mo1A 2.6163(7) 3_656
Mo1' Mo1A 1.703(5) .
Mo1' N1 2.003(5) .
Mo1' Mo1 2.127(3) 3_656
Mo1' N2 2.168(6) 3_656
Mo1' Mo1A 2.275(3) 3_656
Mo1' Mo1' 2.395(8) 3_656
Mo1A N2 2.055(4) 3_656
Mo1A Mo1' 2.275(3) 3_656
Mo1A N1 2.292(4) .
Mo1A Mo1 2.6163(7) 3_656
Si1 N1 1.748(4) .
Si1 N2 1.764(4) .
Si1 C13 1.848(6) .
Si1 C14 1.873(6) .
N1 C1 1.437(6) .
N2 C15 1.431(6) .
N2 Mo1 1.959(4) 3_656
N2 Mo1A 2.055(4) 3_656
N2 Mo1' 2.168(6) 3_656
C1 C2 1.412(7) .
C1 C9 1.415(8) .
C2 C6 1.399(7) .
C2 C3 1.502(9) .
C3 C5 1.537(10) .
C3 C4 1.540(9) .
C3 H3 0.9597 .
C4 H4A 0.9598 .
C4 H4B 0.9601 .
C4 H4C 0.9600 .
C5 H5A 0.9602 .
C5 H5B 0.9600 .
C5 H5C 0.9598 .
C6 C7 1.377(10) .
C6 H6 0.9601 .
C7 C8 1.387(9) .
C7 H7 0.9599 .
C8 C9 1.383(8) .
C8 H8 0.9598 .
C9 C10 1.511(8) .
C10 C11 1.514(11) .
C10 C12 1.521(10) .
C10 H10 0.9601 .
C11 H11A 0.9601 .
C11 H11B 0.9600 .
C11 H11C 0.9599 .
C12 H12A 0.9600 .
C12 H12B 0.9598 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9602 .
C13 H13C 0.9599 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C23 1.406(7) .
C15 C16 1.421(7) .
C16 C20 1.375(8) .
C16 C17 1.505(8) .
C17 C19A 1.34(3) .
C17 C18 1.399(13) .
C17 C19 1.673(14) .
C17 C18A 1.836(8) .
C17 H17 0.9599 .
C18A H18A 0.9600 .
C18A H18B 0.9600 .
C18A H18C 0.9600 .
C19A H19A 0.9600 .
C19A H19B 0.9600 .
C19A H19C 0.9600 .
C18 H18D 0.9600 .
C18 H18E 0.9600 .
C18 H18F 0.9600 .
C19 H19D 0.9600 .
C19 H19E 0.9600 .
C19 H19F 0.9600 .
C20 C21 1.372(9) .
C20 H20 0.9599 .
C21 C22 1.370(8) .
C21 H21 0.9600 .
C22 C23 1.386(7) .
C22 H22 0.9600 .
C23 C24 1.509(7) .
C24 C26 1.514(9) .
C24 C25 1.527(8) .
C24 H24 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9598 .
C26 H26C 0.9602 .
