#------------------------------------------------------------------------------
#$Date: 2019-11-26 00:43:31 +0100 (mar 26 de nov de 2019) $
#$Revision: 242305 $
#$URL: svn://www.crystallography.net/cod/cif/4/13/23/4132319.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_4132319
loop_
_publ_author_name
'Ghana, Priyabrata'
'Arz, Marius I.'
'Chakraborty, Uttam'
'Schnakenburg, Gregor'
'Filippou, Alexander C.'
_publ_section_title
;
 Linearly Two-Coordinated Silicon: Transition Metal Complexes with the
 Functional Groups M≡Si-M and M═Si═M.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7187
_journal_page_last               7198
_journal_paper_doi               10.1021/jacs.8b02902
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         '2(C41 H71 B Mo N6 O2 Si5), 3(C6 H6)'
_chemical_formula_sum            'C100 H160 B2 Mo2 N12 O4 Si10'
_chemical_formula_weight         2088.79
_chemical_name_systematic        P.G.-451
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2014.12.26 svn.r3119 for OlexSys, GUI svn.r4975)
;
_cell_angle_alpha                103.244(2)
_cell_angle_beta                 93.358(2)
_cell_angle_gamma                93.082(2)
_cell_formula_units_Z            2
_cell_length_a                   13.3366(8)
_cell_length_b                   16.7705(11)
_cell_length_c                   26.6283(18)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.36
_cell_volume                     5773.5(6)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker X8-KappaApex-II'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0766
_diffrn_reflns_av_unetI/netI     0.1127
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            68029
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_min         2.403
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0870 before and 0.0565 after correction.
The Ratio of minimum to maximum transmission is 0.8735.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       plate
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         24773
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0355P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1019
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15421
_reflns_number_total             24773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b02902_si_002.cif
_cod_data_source_block           3875f
_cod_database_code               4132319
_shelxl_version_number           2013-2
_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   0.993
_shelx_estimated_absorpt_t_min   0.943
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Si3, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.005
 Si3, C12
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C13 \\sim C12 \\sim Si3 \\sim C11: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.001
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=
 Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(1)
 Sof(C15')=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16')=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17')=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C18(H18), B(H), C7'(H7'), C18'(H18'), B'(H')
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C28(H28), C33(H33), C38(H38), C3'(H3'), C5'(H5'), C28'(H28'),
 C33'(H33'), C38'(H38'), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C47(H47), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C53(H53)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10D,H10E,H10F), C11(H11D,H11E,H11F),
 C12(H12D,H12E,H12F), C13(H13D,H13E,H13F), C15(H15D,H15E,H15F), C16(H16D,H16E,
 H16F), C17(H17D,H17E,H17F), C19(H19D,H19E,H19F), C20(H20D,H20E,H20F), C21(H21D,
 H21E,H21F), C22(H22D,H22E,H22F), C23(H23D,H23E,H23F), C24(H24D,H24E,H24F),
 C30(H30D,H30E,H30F), C31(H31D,H31E,H31F), C35(H35D,H35E,H35F), C36(H36D,H36E,
 H36F), C40(H40D,H40E,H40F), C41(H41D,H41E,H41F), C8'(H8'A,H8'B,H8'C), C9'(H9'A,
 H9'B,H9'C), 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), C30'(H30A,
 H30B,H30C), C31'(H31A,H31B,H31C), C35'(H35A,H35B,H35C), C36'(H36A,H36B,H36C),
 C40'(H40A,H40B,H40C), C41'(H41A,H41B,H41C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,
 H1BC), C1C(H1CA,H1CB,H1CC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 -0.07810(2) 0.70182(2) 0.19960(2) 0.01547(7) Uani 1 1 d . . . . .
Si1 Si -0.01927(6) 0.74608(6) 0.28334(3) 0.0160(2) Uani 1 1 d . . . . .
Si2 Si 0.25159(7) 0.87674(6) 0.36963(4) 0.0224(2) Uani 1 1 d . . . . .
Si3 Si 0.25057(7) 0.67811(7) 0.35775(5) 0.0359(3) Uani 1 1 d . U . . .
Si4 Si -0.25538(7) 0.87559(6) 0.37669(4) 0.0283(2) Uani 1 1 d . . . . .
Si5 Si -0.28899(7) 0.67964(7) 0.36828(4) 0.0298(3) Uani 1 1 d . . . . .
O1 O -0.16228(18) 0.55433(15) 0.24236(9) 0.0349(6) Uani 1 1 d . . . . .
O2 O -0.26271(16) 0.79994(15) 0.23632(9) 0.0268(6) Uani 1 1 d . . . . .
N1 N -0.02238(17) 0.79957(16) 0.16056(10) 0.0159(6) Uani 1 1 d . . . . .
N2 N 0.00567(17) 0.77822(16) 0.11054(10) 0.0150(6) Uani 1 1 d . . . . .
N3 N 0.03421(18) 0.62670(16) 0.15279(10) 0.0163(6) Uani 1 1 d . . . . .
N4 N 0.04536(17) 0.63193(16) 0.10270(10) 0.0153(6) Uani 1 1 d . . . . .
N5 N -0.16896(17) 0.65446(16) 0.12444(10) 0.0164(6) Uani 1 1 d . . . . .
N6 N -0.12981(17) 0.66435(15) 0.07937(10) 0.0151(6) Uani 1 1 d . . . . .
C1 C -0.0128(2) 0.76691(19) 0.35521(11) 0.0143(7) Uani 1 1 d . . . . .
C2 C 0.0842(2) 0.77385(18) 0.38159(12) 0.0156(7) Uani 1 1 d . . . . .
C3 C 0.0920(2) 0.7829(2) 0.43531(12) 0.0213(8) Uani 1 1 d . . . . .
H3 H 0.1570 0.7873 0.4527 0.026 Uiso 1 1 calc R . . . .
C4 C 0.0085(2) 0.7857(2) 0.46402(13) 0.0244(8) Uani 1 1 d . . . . .
C5 C -0.0857(2) 0.7813(2) 0.43747(13) 0.0218(8) Uani 1 1 d . . . . .
H5 H -0.1437 0.7844 0.4567 0.026 Uiso 1 1 calc R . . . .
C6 C -0.0989(2) 0.77272(19) 0.38493(12) 0.0171(7) Uani 1 1 d . . . . .
C7 C 0.1804(2) 0.77174(19) 0.35386(12) 0.0178(7) Uani 1 1 d . . . . .
H7 H 0.1569 0.7625 0.3165 0.021 Uiso 1 1 calc R . . . .
C8 C 0.1585(3) 0.9557(2) 0.37189(17) 0.0452(11) Uani 1 1 d . . . . .
H8A H 0.1219 0.9475 0.3379 0.068 Uiso 1 1 calc GR . . . .
H8B H 0.1936 1.0105 0.3812 0.068 Uiso 1 1 calc GR . . . .
H8C H 0.1107 0.9508 0.3978 0.068 Uiso 1 1 calc GR . . . .
C9 C 0.3368(2) 0.8807(2) 0.31731(14) 0.0350(10) Uani 1 1 d . . . . .
H9A H 0.3875 0.8405 0.3172 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.3704 0.9359 0.3233 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.2975 0.8679 0.2838 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.3274(3) 0.9021(3) 0.43312(15) 0.0526(12) Uani 1 1 d . . . . .
H10D H 0.2837 0.8971 0.4607 0.079 Uiso 1 1 calc GR . . . .
H10E H 0.3575 0.9584 0.4397 0.079 Uiso 1 1 calc GR . . . .
H10F H 0.3808 0.8640 0.4323 0.079 Uiso 1 1 calc GR . . . .
C11 C 0.1564(3) 0.5913(2) 0.35463(14) 0.0341(9) Uani 1 1 d . U . . .
H11D H 0.1166 0.6034 0.3849 0.051 Uiso 1 1 calc GR . . . .
H11E H 0.1911 0.5412 0.3542 0.051 Uiso 1 1 calc GR . . . .
H11F H 0.1117 0.5835 0.3231 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.3315(3) 0.6574(3) 0.30228(18) 0.0697(14) Uani 1 1 d . U . . .
H12D H 0.2891 0.6456 0.2698 0.105 Uiso 1 1 calc GR . . . .
H12E H 0.3705 0.6100 0.3039 0.105 Uiso 1 1 calc GR . . . .
H12F H 0.3776 0.7056 0.3040 0.105 Uiso 1 1 calc GR . . . .
C13 C 0.3313(3) 0.6885(3) 0.41828(19) 0.0785(11) Uani 1 1 d . U . . .
H13D H 0.3827 0.7338 0.4215 0.118 Uiso 1 1 calc GR . . . .
H13E H 0.3642 0.6373 0.4173 0.118 Uiso 1 1 calc GR . . . .
H13F H 0.2898 0.6998 0.4479 0.118 Uiso 1 1 calc GR . . . .
C14 C 0.0163(3) 0.7953(2) 0.52266(13) 0.0338(9) Uani 1 1 d . . . . .
C15 C 0.1249(3) 0.7876(3) 0.54341(15) 0.0634(15) Uani 1 1 d . . . . .
H15D H 0.1473 0.7339 0.5267 0.095 Uiso 1 1 calc GR . . . .
H15E H 0.1270 0.7930 0.5809 0.095 Uiso 1 1 calc GR . . . .
H15F H 0.1696 0.8310 0.5358 0.095 Uiso 1 1 calc GR . . . .
C16 C -0.0503(3) 0.7276(2) 0.53689(14) 0.0382(10) Uani 1 1 d . . . . .
H16D H -0.1208 0.7330 0.5264 0.057 Uiso 1 1 calc GR . . . .
H16E H -0.0427 0.7328 0.5744 0.057 Uiso 1 1 calc GR . . . .
H16F H -0.0300 0.6738 0.5190 0.057 Uiso 1 1 calc GR . . . .
C17 C -0.0175(3) 0.8797(3) 0.54823(15) 0.0531(13) Uani 1 1 d . . . . .
H17D H 0.0230 0.9223 0.5372 0.080 Uiso 1 1 calc GR . . . .
H17E H -0.0084 0.8882 0.5859 0.080 Uiso 1 1 calc GR . . . .
H17F H -0.0887 0.8828 0.5380 0.080 Uiso 1 1 calc GR . . . .
C18 C -0.2043(2) 0.7694(2) 0.35995(13) 0.0192(7) Uani 1 1 d . . . . .
H18 H -0.1956 0.7583 0.3220 0.023 Uiso 1 1 calc R . . . .
C19 C -0.1720(3) 0.9472(2) 0.35071(14) 0.0312(9) Uani 1 1 d . . . . .
H19D H -0.1025 0.9465 0.3647 0.047 Uiso 1 1 calc GR . . . .
H19E H -0.1944 1.0030 0.3610 0.047 Uiso 1 1 calc GR . . . .
H19F H -0.1754 0.9298 0.3129 0.047 Uiso 1 1 calc GR . . . .
C20 C -0.2570(3) 0.9197(2) 0.44768(14) 0.0466(11) Uani 1 1 d . . . . .
H20D H -0.2933 0.8807 0.4636 0.070 Uiso 1 1 calc GR . . . .
H20E H -0.2907 0.9712 0.4535 0.070 Uiso 1 1 calc GR . . . .
H20F H -0.1877 0.9305 0.4632 0.070 Uiso 1 1 calc GR . . . .
C21 C -0.3867(2) 0.8716(3) 0.34670(16) 0.0459(11) Uani 1 1 d . . . . .
H21D H -0.3876 0.8476 0.3095 0.069 Uiso 1 1 calc GR . . . .
H21E H -0.4095 0.9273 0.3524 0.069 Uiso 1 1 calc GR . . . .
H21F H -0.4316 0.8378 0.3626 0.069 Uiso 1 1 calc GR . . . .
C22 C -0.2119(3) 0.5932(2) 0.37428(15) 0.0361(10) Uani 1 1 d . . . . .
H22D H -0.1698 0.5805 0.3449 0.054 Uiso 1 1 calc GR . . . .
H22E H -0.2562 0.5448 0.3746 0.054 Uiso 1 1 calc GR . . . .
H22F H -0.1687 0.6086 0.4066 0.054 Uiso 1 1 calc GR . . . .
C23 C -0.3626(3) 0.7054(3) 0.42729(17) 0.0525(12) Uani 1 1 d . . . . .
H23D H -0.3160 0.7194 0.4584 0.079 Uiso 1 1 calc GR . . . .
H23E H -0.4077 0.6579 0.4286 0.079 Uiso 1 1 calc GR . . . .
H23F H -0.4024 0.7523 0.4257 0.079 Uiso 1 1 calc GR . . . .
C24 C -0.3774(3) 0.6468(2) 0.30911(16) 0.0458(12) Uani 1 1 d . . . . .
H24D H -0.4165 0.6929 0.3048 0.069 Uiso 1 1 calc GR . . . .
H24E H -0.4233 0.6011 0.3127 0.069 Uiso 1 1 calc GR . . . .
H24F H -0.3389 0.6290 0.2788 0.069 Uiso 1 1 calc GR . . . .
C25 C -0.1296(2) 0.6099(2) 0.22673(13) 0.0223(8) Uani 1 1 d . . . . .
C26 C -0.1920(2) 0.7639(2) 0.22442(12) 0.0199(8) Uani 1 1 d . . . . .
C27 C -0.0006(2) 0.8811(2) 0.17665(13) 0.0192(8) Uani 1 1 d . . . . .
C28 C 0.0418(2) 0.9113(2) 0.13774(13) 0.0205(8) Uani 1 1 d . . . . .
H28 H 0.0647 0.9666 0.1393 0.025 Uiso 1 1 calc R . . . .
C29 C 0.0441(2) 0.8453(2) 0.09656(13) 0.0184(7) Uani 1 1 d . . . . .
C30 C -0.0241(3) 0.9274(2) 0.22922(13) 0.0303(9) Uani 1 1 d . . . . .
H30D H -0.0968 0.9216 0.2326 0.046 Uiso 1 1 calc GR . . . .
H30E H -0.0027 0.9856 0.2338 0.046 Uiso 1 1 calc GR . . . .
H30F H 0.0118 0.9054 0.2557 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.0795(2) 0.8410(2) 0.04392(13) 0.0245(8) Uani 1 1 d . . . . .
H31D H 0.1346 0.8043 0.0382 0.037 Uiso 1 1 calc GR . . . .
H31E H 0.1034 0.8960 0.0412 0.037 Uiso 1 1 calc GR . . . .
H31F H 0.0237 0.8198 0.0178 0.037 Uiso 1 1 calc GR . . . .
C32 C 0.0957(2) 0.5690(2) 0.16136(13) 0.0220(8) Uani 1 1 d . . . . .
C33 C 0.1446(2) 0.5387(2) 0.11760(13) 0.0235(8) Uani 1 1 d . . . . .
H33 H 0.1918 0.4976 0.1135 0.028 Uiso 1 1 calc R . . . .
C34 C 0.1121(2) 0.5789(2) 0.08115(13) 0.0174(7) Uani 1 1 d . . . . .
C35 C 0.1020(3) 0.5443(2) 0.21221(13) 0.0365(10) Uani 1 1 d . . . . .
H35D H 0.1118 0.5936 0.2405 0.055 Uiso 1 1 calc GR . . . .
H35E H 0.1588 0.5100 0.2136 0.055 Uiso 1 1 calc GR . . . .
H35F H 0.0394 0.5132 0.2157 0.055 Uiso 1 1 calc GR . . . .
C36 C 0.1400(2) 0.5707(2) 0.02672(13) 0.0270(9) Uani 1 1 d . . . . .
H36D H 0.0806 0.5504 0.0028 0.041 Uiso 1 1 calc GR . . . .
H36E H 0.1926 0.5318 0.0195 0.041 Uiso 1 1 calc GR . . . .
H36F H 0.1652 0.6243 0.0221 0.041 Uiso 1 1 calc GR . . . .
C37 C -0.2659(2) 0.6242(2) 0.11155(13) 0.0186(7) Uani 1 1 d . . . . .
C38 C -0.2874(2) 0.61707(19) 0.05907(13) 0.0180(7) Uani 1 1 d . . . . .
H38 H -0.3499 0.5979 0.0400 0.022 Uiso 1 1 calc R . . . .
C39 C -0.2010(2) 0.64301(19) 0.03955(12) 0.0158(7) Uani 1 1 d . . . . .
C40 C -0.3335(2) 0.6048(2) 0.15031(13) 0.0267(9) Uani 1 1 d . . . . .
H40D H -0.3122 0.5559 0.1611 0.040 Uiso 1 1 calc GR . . . .
H40E H -0.4029 0.5944 0.1349 0.040 Uiso 1 1 calc GR . . . .
H40F H -0.3300 0.6513 0.1805 0.040 Uiso 1 1 calc GR . . . .
C41 C -0.1832(2) 0.6499(2) -0.01408(12) 0.0221(8) Uani 1 1 d . . . . .
H41D H -0.1653 0.7074 -0.0140 0.033 Uiso 1 1 calc GR . . . .
H41E H -0.2445 0.6306 -0.0367 0.033 Uiso 1 1 calc GR . . . .
H41F H -0.1280 0.6163 -0.0268 0.033 Uiso 1 1 calc GR . . . .
B B -0.0167(3) 0.6898(2) 0.07843(14) 0.0163(8) Uani 1 1 d . . . . .
H H 0.0008 0.6860 0.0420 0.020 Uiso 1 1 calc R . . . .
Mo' Mo 0.61651(2) 0.79045(2) 0.89803(2) 0.01490(7) Uani 1 1 d . . . . .
Si1' Si 0.55218(6) 0.76617(6) 0.81532(3) 0.0161(2) Uani 1 1 d . . . . .
Si2' Si 0.26524(6) 0.87539(6) 0.76107(4) 0.0185(2) Uani 1 1 d . . . . .
Si3' Si 0.27451(6) 0.67732(6) 0.73508(4) 0.0209(2) Uani 1 1 d . . . . .
Si4' Si 0.81997(6) 0.85400(6) 0.73764(4) 0.0173(2) Uani 1 1 d . . . . .
Si5' Si 0.75893(6) 0.65915(6) 0.70425(4) 0.0213(2) Uani 1 1 d . . . . .
O1' O 0.79942(16) 0.69452(15) 0.85460(9) 0.0297(6) Uani 1 1 d . . . . .
O2' O 0.71097(17) 0.94118(15) 0.86282(9) 0.0298(6) Uani 1 1 d . . . . .
N1' N 0.49965(17) 0.86313(16) 0.94185(10) 0.0172(6) Uani 1 1 d . . . . .
N2' N 0.47579(17) 0.84886(16) 0.98868(10) 0.0180(6) Uani 1 1 d . . . . .
N3' N 0.55853(18) 0.68723(16) 0.93235(10) 0.0177(6) Uani 1 1 d . . . . .
N4' N 0.52287(17) 0.70504(16) 0.98079(10) 0.0172(6) Uani 1 1 d . . . . .
N5' N 0.69718(18) 0.83508(15) 0.97566(10) 0.0153(6) Uani 1 1 d . . . . .
N6' N 0.65067(18) 0.82358(16) 1.01865(10) 0.0162(6) Uani 1 1 d . . . . .
C1' C 0.5349(2) 0.77796(18) 0.74789(12) 0.0138(7) Uani 1 1 d . . . . .
C2' C 0.4373(2) 0.78703(19) 0.72674(12) 0.0154(7) Uani 1 1 d . . . . .
C3' C 0.4263(2) 0.79908(19) 0.67682(12) 0.0166(7) Uani 1 1 d . . . . .
H3' H 0.3606 0.8045 0.6627 0.020 Uiso 1 1 calc R . . . .
C4' C 0.5071(2) 0.80349(19) 0.64659(12) 0.0166(7) Uani 1 1 d . . . . .
C5' C 0.6022(2) 0.79315(19) 0.66779(12) 0.0174(7) Uani 1 1 d . . . . .
H5' H 0.6586 0.7958 0.6478 0.021 Uiso 1 1 calc R . . . .
C6' C 0.6177(2) 0.77920(18) 0.71668(12) 0.0148(7) Uani 1 1 d . . . . .
C7' C 0.3445(2) 0.78315(19) 0.75672(12) 0.0159(7) Uani 1 1 d . . . . .
H7' H 0.3713 0.7866 0.7931 0.019 Uiso 1 1 calc R . . . .
C8' C 0.3465(2) 0.9687(2) 0.75813(13) 0.0245(8) Uani 1 1 d . . . . .
H8'A H 0.4051 0.9749 0.7830 0.037 Uiso 1 1 calc GR . . . .
H8'B H 0.3077 1.0174 0.7667 0.037 Uiso 1 1 calc GR . . . .
H8'C H 0.3691 0.9626 0.7232 0.037 Uiso 1 1 calc GR . . . .
C9' C 0.2020(2) 0.8934(2) 0.82298(12) 0.0238(8) Uani 1 1 d . . . . .
H9'A H 0.1492 0.8497 0.8210 0.036 Uiso 1 1 calc GR . . . .
H9'B H 0.1720 0.9466 0.8288 0.036 Uiso 1 1 calc GR . . . .
H9'C H 0.2516 0.8936 0.8516 0.036 Uiso 1 1 calc GR . . . .
C10' C 0.1649(2) 0.8601(2) 0.70703(13) 0.0262(8) Uani 1 1 d . . . . .
H10A H 0.1958 0.8493 0.6739 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.1277 0.9097 0.7106 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.1185 0.8134 0.7083 0.039 Uiso 1 1 calc GR . . . .
C11' C 0.3596(2) 0.6000(2) 0.74989(16) 0.0396(11) Uani 1 1 d . . . . .
H11A H 0.4213 0.6027 0.7319 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.3257 0.5449 0.7382 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.3766 0.6116 0.7873 0.059 Uiso 1 1 calc GR . . . .
C12' C 0.1613(2) 0.6724(2) 0.77167(14) 0.0292(9) Uani 1 1 d . . . . .
H12A H 0.1807 0.6884 0.8089 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.1300 0.6163 0.7627 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.1131 0.7101 0.7628 0.044 Uiso 1 1 calc GR . . . .
C13' C 0.2379(3) 0.6507(2) 0.66418(13) 0.0322(9) Uani 1 1 d . . . . .
H13A H 0.1947 0.6920 0.6557 0.048 Uiso 1 1 calc GR . . . .
H13B H 0.2012 0.5966 0.6546 0.048 Uiso 1 1 calc GR . . . .
H13C H 0.2985 0.6496 0.6450 0.048 Uiso 1 1 calc GR . . . .
C14' C 0.4919(2) 0.8183(2) 0.59220(13) 0.0211(8) Uani 1 1 d . . . . .
C15' C 0.4307(6) 0.7464(5) 0.5576(3) 0.052(3) Uani 0.607(7) 1 d . . P A 1
H15A H 0.4649 0.6960 0.5572 0.078 Uiso 0.607(7) 1 calc GR . P A 1
H15B H 0.4234 0.7550 0.5224 0.078 Uiso 0.607(7) 1 calc GR . P A 1
H15C H 0.3640 0.7415 0.5707 0.078 Uiso 0.607(7) 1 calc GR . P A 1
C16' C 0.5914(5) 0.8309(5) 0.5677(2) 0.039(2) Uani 0.607(7) 1 d . . P A 1
H16A H 0.6324 0.8773 0.5900 0.058 Uiso 0.607(7) 1 calc GR . P A 1
H16B H 0.5771 0.8424 0.5336 0.058 Uiso 0.607(7) 1 calc GR . P A 1
H16C H 0.6283 0.7811 0.5638 0.058 Uiso 0.607(7) 1 calc GR . P A 1
C17' C 0.4380(6) 0.8972(5) 0.5951(3) 0.047(2) Uani 0.607(7) 1 d . . P A 1
H17A H 0.3715 0.8909 0.6082 0.071 Uiso 0.607(7) 1 calc GR . P A 1
H17B H 0.4300 0.9081 0.5606 0.071 Uiso 0.607(7) 1 calc GR . P A 1
H17C H 0.4778 0.9431 0.6185 0.071 Uiso 0.607(7) 1 calc GR . P A 1
C18' C 0.7238(2) 0.76582(18) 0.73612(12) 0.0153(7) Uani 1 1 d . . . . .
H18' H 0.7183 0.7648 0.7733 0.018 Uiso 1 1 calc R . . . .
C19' C 0.7570(2) 0.9520(2) 0.74569(13) 0.0235(8) Uani 1 1 d . . . . .
H19A H 0.7170 0.9523 0.7137 0.035 Uiso 1 1 calc GR . . . .
H19B H 0.8081 0.9982 0.7534 0.035 Uiso 1 1 calc GR . . . .
H19C H 0.7128 0.9571 0.7742 0.035 Uiso 1 1 calc GR . . . .
C20' C 0.8869(2) 0.8410(2) 0.67674(12) 0.0241(8) Uani 1 1 d . . . . .
H20A H 0.9222 0.7903 0.6714 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.9357 0.8880 0.6796 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.8379 0.8380 0.6474 0.036 Uiso 1 1 calc GR . . . .
C21' C 0.9121(2) 0.8565(2) 0.79343(13) 0.0222(8) Uani 1 1 d . . . . .
H21A H 0.8793 0.8732 0.8258 0.033 Uiso 1 1 calc GR . . . .
H21B H 0.9690 0.8959 0.7930 0.033 Uiso 1 1 calc GR . . . .
H21C H 0.9366 0.8018 0.7908 0.033 Uiso 1 1 calc GR . . . .
C22' C 0.6677(2) 0.5844(2) 0.72284(15) 0.0343(10) Uani 1 1 d . . . . .
H22A H 0.6739 0.5912 0.7605 0.051 Uiso 1 1 calc GR . . . .
H22B H 0.6822 0.5284 0.7059 0.051 Uiso 1 1 calc GR . . . .
H22C H 0.5990 0.5945 0.7119 0.051 Uiso 1 1 calc GR . . . .
C23' C 0.7533(3) 0.6402(2) 0.63249(14) 0.0332(9) Uani 1 1 d . . . . .
H23A H 0.6846 0.6462 0.6193 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.7724 0.5844 0.6180 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.7999 0.6800 0.6224 0.050 Uiso 1 1 calc GR . . . .
C24' C 0.8892(2) 0.6416(2) 0.72724(14) 0.0274(9) Uani 1 1 d . . . . .
H24A H 0.9379 0.6778 0.7153 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.9030 0.5842 0.7134 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.8951 0.6537 0.7651 0.041 Uiso 1 1 calc GR . . . .
C25' C 0.7307(2) 0.7291(2) 0.86995(12) 0.0188(8) Uani 1 1 d . . . . .
C26' C 0.6734(2) 0.8847(2) 0.87524(12) 0.0204(8) Uani 1 1 d . . . . .
C27' C 0.4410(2) 0.9206(2) 0.93212(13) 0.0204(8) Uani 1 1 d . . . . .
C28' C 0.3768(2) 0.9413(2) 0.97164(14) 0.0254(8) Uani 1 1 d . . . . .
H28' H 0.3266 0.9799 0.9739 0.031 Uiso 1 1 calc R . . . .
C29' C 0.3996(2) 0.8955(2) 1.00680(13) 0.0218(8) Uani 1 1 d . . . . .
C30' C 0.4477(2) 0.9539(2) 0.88525(13) 0.0269(9) Uani 1 1 d . . . . .
H30A H 0.5152 0.9800 0.8853 0.040 Uiso 1 1 calc GR . . . .
H30B H 0.3976 0.9945 0.8852 0.040 Uiso 1 1 calc GR . . . .
H30C H 0.4347 0.9090 0.8543 0.040 Uiso 1 1 calc GR . . . .
C31' C 0.3520(2) 0.8886(2) 1.05517(13) 0.0298(9) Uani 1 1 d . . . . .
H31A H 0.3176 0.8340 1.0502 0.045 Uiso 1 1 calc GR . . . .
H31B H 0.3032 0.9305 1.0633 0.045 Uiso 1 1 calc GR . . . .
H31C H 0.4041 0.8969 1.0838 0.045 Uiso 1 1 calc GR . . . .
C32' C 0.5387(2) 0.6059(2) 0.91320(13) 0.0197(8) Uani 1 1 d . . . . .
C33' C 0.4880(2) 0.5732(2) 0.94919(13) 0.0214(8) Uani 1 1 d . . . . .
H33' H 0.4643 0.5175 0.9453 0.026 Uiso 1 1 calc R . . . .
C34' C 0.4789(2) 0.6367(2) 0.99130(13) 0.0193(8) Uani 1 1 d . . . . .
C35' C 0.5683(2) 0.5625(2) 0.86151(13) 0.0244(8) Uani 1 1 d . . . . .
H35A H 0.5293 0.5810 0.8345 0.037 Uiso 1 1 calc GR . . . .
H35B H 0.5548 0.5032 0.8570 0.037 Uiso 1 1 calc GR . . . .
H35C H 0.6402 0.5748 0.8590 0.037 Uiso 1 1 calc GR . . . .
C36' C 0.4283(2) 0.6375(2) 1.04000(13) 0.0291(9) Uani 1 1 d . . . . .
H36A H 0.4776 0.6554 1.0698 0.044 Uiso 1 1 calc GR . . . .
H36B H 0.3996 0.5821 1.0392 0.044 Uiso 1 1 calc GR . . . .
H36C H 0.3744 0.6754 1.0430 0.044 Uiso 1 1 calc GR . . . .
C37' C 0.7899(2) 0.87030(19) 0.99298(13) 0.0180(7) Uani 1 1 d . . . . .
C38' C 0.8022(2) 0.8808(2) 1.04605(13) 0.0198(8) Uani 1 1 d . . . . .
H38' H 0.8602 0.9047 1.0678 0.024 Uiso 1 1 calc R . . . .
C39' C 0.7146(2) 0.85015(19) 1.06128(12) 0.0190(7) Uani 1 1 d . . . . .
C40' C 0.8630(2) 0.8938(2) 0.95723(13) 0.0272(9) Uani 1 1 d . . . . .
H40A H 0.8713 0.8462 0.9290 0.041 Uiso 1 1 calc GR . . . .
H40B H 0.9282 0.9124 0.9764 0.041 Uiso 1 1 calc GR . . . .
H40C H 0.8374 0.9383 0.9429 0.041 Uiso 1 1 calc GR . . . .
C41' C 0.6889(2) 0.8424(2) 1.11423(12) 0.0254(8) Uani 1 1 d . . . . .
H41A H 0.6281 0.8711 1.1235 0.038 Uiso 1 1 calc GR . . . .
H41B H 0.7450 0.8669 1.1395 0.038 Uiso 1 1 calc GR . . . .
H41C H 0.6769 0.7843 1.1142 0.038 Uiso 1 1 calc GR . . . .
B' B 0.5383(3) 0.7928(2) 1.01425(15) 0.0188(9) Uani 1 1 d . . . . .
H' H 0.5156 0.7942 1.0495 0.023 Uiso 1 1 calc R . . . .
C42 C 0.1266(3) 0.5839(3) -0.10673(14) 0.0379(10) Uani 1 1 d . . . . .
H42 H 0.1075 0.5267 -0.1166 0.045 Uiso 1 1 calc R . . . .
C43 C 0.0559(3) 0.6403(3) -0.10586(15) 0.0382(10) Uani 1 1 d . . . . .
H43 H -0.0130 0.6222 -0.1146 0.046 Uiso 1 1 calc R . . . .
C44 C 0.0837(3) 0.7226(3) -0.09256(15) 0.0414(11) Uani 1 1 d . . . . .
H44 H 0.0343 0.7614 -0.0924 0.050 Uiso 1 1 calc R . . . .
C45 C 0.1846(3) 0.7493(3) -0.07922(14) 0.0430(11) Uani 1 1 d . . . . .
H45 H 0.2042 0.8064 -0.0697 0.052 Uiso 1 1 calc R . . . .
C46 C 0.2556(3) 0.6926(3) -0.07998(15) 0.0408(11) Uani 1 1 d . . . . .
H46 H 0.3247 0.7100 -0.0714 0.049 Uiso 1 1 calc R . . . .
C47 C 0.2256(3) 0.6111(3) -0.09316(15) 0.0433(11) Uani 1 1 d . . . . .
H47 H 0.2745 0.5720 -0.0930 0.052 Uiso 1 1 calc R . . . .
C54 C 0.2763(3) 0.7619(3) 1.16448(15) 0.0435(11) Uani 1 1 d . . . . .
H54 H 0.2086 0.7424 1.1532 0.052 Uiso 1 1 calc R . . . .
C55 C 0.3447(4) 0.7085(3) 1.17439(16) 0.0520(12) Uani 1 1 d . . . . .
H55 H 0.3250 0.6518 1.1696 0.062 Uiso 1 1 calc R . . . .
C56 C 0.4428(3) 0.7377(3) 1.19154(16) 0.0550(13) Uani 1 1 d . . . . .
H56 H 0.4905 0.7012 1.1990 0.066 Uiso 1 1 calc R . . . .
C57 C 0.4711(3) 0.8194(3) 1.19776(15) 0.0437(12) Uani 1 1 d . . . . .
H57 H 0.5385 0.8392 1.2093 0.052 Uiso 1 1 calc R . . . .
C58 C 0.4031(3) 0.8724(3) 1.18757(14) 0.0393(10) Uani 1 1 d . . . . .
H58 H 0.4231 0.9290 1.1920 0.047 Uiso 1 1 calc R . . . .
C59 C 0.3051(3) 0.8436(3) 1.17074(14) 0.0378(10) Uani 1 1 d . . . . .
H59 H 0.2576 0.8804 1.1635 0.045 Uiso 1 1 calc R . . . .
C48 C 0.0888(3) 0.5246(3) 0.52955(17) 0.0456(11) Uani 1 1 d . . . . .
H48 H 0.1504 0.5419 0.5499 0.055 Uiso 1 1 calc R . . . .
C49 C 0.0847(3) 0.5179(3) 0.47654(16) 0.0452(11) Uani 1 1 d . . . . .
H49 H 0.1436 0.5302 0.4605 0.054 Uiso 1 1 calc R . . . .
C50 C -0.0039(3) 0.4938(2) 0.44745(16) 0.0435(11) Uani 1 1 d . . . . .
H50 H -0.0069 0.4897 0.4112 0.052 Uiso 1 1 calc R . . . .
C51 C 0.5288(6) 0.5117(4) 0.5518(3) 0.097(2) Uani 1 1 d . . . . .
H51 H 0.5494 0.5202 0.5875 0.117 Uiso 1 1 calc R . . . .
C52 C 0.5981(5) 0.5084(4) 0.5164(3) 0.095(2) Uani 1 1 d . . . . .
H52 H 0.6674 0.5140 0.5280 0.114 Uiso 1 1 calc R . . . .
C53 C 0.5731(5) 0.4976(3) 0.4647(3) 0.096(2) Uani 1 1 d . . . . .
H53 H 0.6235 0.4964 0.4408 0.115 Uiso 1 1 calc R . . . .
C1A C 0.3813(7) 0.8323(8) 0.5766(4) 0.034(3) Uani 0.393(7) 1 d . . P A 2
H1AA H 0.3367 0.7868 0.5814 0.051 Uiso 0.393(7) 1 calc GR . P A 2
H1AB H 0.3754 0.8352 0.5402 0.051 Uiso 0.393(7) 1 calc GR . P A 2
H1AC H 0.3621 0.8840 0.5982 0.051 Uiso 0.393(7) 1 calc GR . P A 2
C1B C 0.5196(8) 0.7397(7) 0.5532(4) 0.038(3) Uani 0.393(7) 1 d . . P A 2
H1BA H 0.5870 0.7256 0.5632 0.058 Uiso 0.393(7) 1 calc GR . P A 2
H1BB H 0.5186 0.7499 0.5184 0.058 Uiso 0.393(7) 1 calc GR . P A 2
H1BC H 0.4705 0.6941 0.5534 0.058 Uiso 0.393(7) 1 calc GR . P A 2
C1C C 0.5578(7) 0.8916(7) 0.5878(4) 0.039(3) Uani 0.393(7) 1 d . . P A 2
H1CA H 0.5389 0.9405 0.6124 0.059 Uiso 0.393(7) 1 calc GR . P A 2
H1CB H 0.5490 0.8997 0.5526 0.059 Uiso 0.393(7) 1 calc GR . P A 2
H1CC H 0.6283 0.8824 0.5956 0.059 Uiso 0.393(7) 1 calc GR . P A 2
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'
B B 0.0013 0.0007 '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
N1 Mo Si1 105.13(7) . .
N1 Mo N3 83.48(9) . .
N3 Mo Si1 111.01(7) . .
N5 Mo Si1 167.19(7) . .
N5 Mo N1 83.23(9) . .
N5 Mo N3 79.19(9) . .
C25 Mo Si1 80.34(10) . .
C25 Mo N1 174.36(12) . .
C25 Mo N3 93.30(12) . .
C25 Mo N5 91.63(11) . .
C26 Mo Si1 82.24(9) . .
C26 Mo N1 91.81(11) . .
C26 Mo N3 166.67(11) . .
C26 Mo N5 87.90(11) . .
C26 Mo C25 90.31(13) . .
C1 Si1 Mo 160.77(10) . .
C8 Si2 C7 108.21(15) . .
C8 Si2 C9 109.75(18) . .
C8 Si2 C10 107.4(2) . .
C9 Si2 C7 108.23(16) . .
C9 Si2 C10 108.95(18) . .
C10 Si2 C7 114.28(16) . .
C11 Si3 C7 108.04(15) . .
C11 Si3 C12 111.6(2) . .
C12 Si3 C7 107.58(19) . .
C13 Si3 C7 114.7(2) . .
C13 Si3 C11 106.6(2) . .
C13 Si3 C12 108.4(2) . .
C19 Si4 C18 108.24(15) . .
C19 Si4 C20 106.88(18) . .
C19 Si4 C21 109.51(17) . .
C20 Si4 C18 113.74(16) . .
C20 Si4 C21 108.25(19) . .
C21 Si4 C18 110.14(17) . .
C22 Si5 C18 109.57(15) . .
C22 Si5 C23 107.78(18) . .
C22 Si5 C24 108.95(18) . .
C23 Si5 C18 112.99(17) . .
C24 Si5 C18 107.76(16) . .
C24 Si5 C23 109.73(19) . .
N2 N1 Mo 120.09(19) . .
C27 N1 Mo 133.8(2) . .
C27 N1 N2 105.9(2) . .
N1 N2 B 119.9(2) . .
C29 N2 N1 109.9(3) . .
C29 N2 B 130.0(3) . .
N4 N3 Mo 119.95(18) . .
C32 N3 Mo 134.2(2) . .
C32 N3 N4 105.7(3) . .
N3 N4 B 120.5(2) . .
C34 N4 N3 110.1(3) . .
C34 N4 B 129.3(3) . .
N6 N5 Mo 119.28(17) . .
C37 N5 Mo 133.7(2) . .
C37 N5 N6 106.4(2) . .
N5 N6 B 120.7(2) . .
C39 N6 N5 110.3(2) . .
C39 N6 B 128.9(3) . .
C2 C1 Si1 117.4(2) . .
C2 C1 C6 118.5(3) . .
C6 C1 Si1 124.1(2) . .
C1 C2 C7 122.6(3) . .
C3 C2 C1 119.2(3) . .
C3 C2 C7 118.2(3) . .
C2 C3 H3 118.8 . .
C4 C3 C2 122.5(3) . .
C4 C3 H3 118.8 . .
C3 C4 C5 117.2(3) . .
C3 C4 C14 122.9(3) . .
C5 C4 C14 119.9(3) . .
C4 C5 H5 118.3 . .
C6 C5 C4 123.4(3) . .
C6 C5 H5 118.3 . .
C1 C6 C18 121.6(3) . .
C5 C6 C1 119.2(3) . .
C5 C6 C18 119.2(3) . .
Si2 C7 H7 104.4 . .
Si3 C7 Si2 119.35(15) . .
Si3 C7 H7 104.4 . .
C2 C7 Si2 111.1(2) . .
C2 C7 Si3 111.7(2) . .
C2 C7 H7 104.4 . .
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 H10D 109.5 . .
Si2 C10 H10E 109.5 . .
Si2 C10 H10F 109.5 . .
H10D C10 H10E 109.5 . .
H10D C10 H10F 109.5 . .
H10E C10 H10F 109.5 . .
Si3 C11 H11D 109.5 . .
Si3 C11 H11E 109.5 . .
Si3 C11 H11F 109.5 . .
H11D C11 H11E 109.5 . .
H11D C11 H11F 109.5 . .
H11E C11 H11F 109.5 . .
Si3 C12 H12D 109.5 . .
Si3 C12 H12E 109.5 . .
Si3 C12 H12F 109.5 . .
H12D C12 H12E 109.5 . .
H12D C12 H12F 109.5 . .
H12E C12 H12F 109.5 . .
Si3 C13 H13D 109.5 . .
Si3 C13 H13E 109.5 . .
Si3 C13 H13F 109.5 . .
H13D C13 H13E 109.5 . .
H13D C13 H13F 109.5 . .
H13E C13 H13F 109.5 . .
C4 C14 C15 111.6(3) . .
C4 C14 C16 110.0(3) . .
C16 C14 C15 107.1(3) . .
C17 C14 C4 108.7(3) . .
C17 C14 C15 109.2(3) . .
C17 C14 C16 110.3(3) . .
C14 C15 H15D 109.5 . .
C14 C15 H15E 109.5 . .
C14 C15 H15F 109.5 . .
H15D C15 H15E 109.5 . .
H15D C15 H15F 109.5 . .
H15E C15 H15F 109.5 . .
C14 C16 H16D 109.5 . .
C14 C16 H16E 109.5 . .
C14 C16 H16F 109.5 . .
H16D C16 H16E 109.5 . .
H16D C16 H16F 109.5 . .
H16E C16 H16F 109.5 . .
C14 C17 H17D 109.5 . .
C14 C17 H17E 109.5 . .
C14 C17 H17F 109.5 . .
H17D C17 H17E 109.5 . .
H17D C17 H17F 109.5 . .
H17E C17 H17F 109.5 . .
Si4 C18 H18 104.8 . .
Si5 C18 Si4 117.29(15) . .
Si5 C18 H18 104.8 . .
C6 C18 Si4 109.9(2) . .
C6 C18 Si5 113.8(2) . .
C6 C18 H18 104.8 . .
Si4 C19 H19D 109.5 . .
Si4 C19 H19E 109.5 . .
Si4 C19 H19F 109.5 . .
H19D C19 H19E 109.5 . .
H19D C19 H19F 109.5 . .
H19E C19 H19F 109.5 . .
Si4 C20 H20D 109.5 . .
Si4 C20 H20E 109.5 . .
Si4 C20 H20F 109.5 . .
H20D C20 H20E 109.5 . .
H20D C20 H20F 109.5 . .
H20E C20 H20F 109.5 . .
Si4 C21 H21D 109.5 . .
Si4 C21 H21E 109.5 . .
Si4 C21 H21F 109.5 . .
H21D C21 H21E 109.5 . .
H21D C21 H21F 109.5 . .
H21E C21 H21F 109.5 . .
Si5 C22 H22D 109.5 . .
Si5 C22 H22E 109.5 . .
Si5 C22 H22F 109.5 . .
H22D C22 H22E 109.5 . .
H22D C22 H22F 109.5 . .
H22E C22 H22F 109.5 . .
Si5 C23 H23D 109.5 . .
Si5 C23 H23E 109.5 . .
Si5 C23 H23F 109.5 . .
H23D C23 H23E 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
Si5 C24 H24D 109.5 . .
Si5 C24 H24E 109.5 . .
Si5 C24 H24F 109.5 . .
H24D C24 H24E 109.5 . .
H24D C24 H24F 109.5 . .
H24E C24 H24F 109.5 . .
O1 C25 Mo 178.6(3) . .
O2 C26 Mo 176.0(3) . .
N1 C27 C28 110.1(3) . .
N1 C27 C30 121.5(3) . .
C28 C27 C30 128.4(3) . .
C27 C28 H28 127.0 . .
C29 C28 C27 106.1(3) . .
C29 C28 H28 127.0 . .
N2 C29 C28 108.0(3) . .
N2 C29 C31 121.9(3) . .
C28 C29 C31 130.1(3) . .
C27 C30 H30D 109.5 . .
C27 C30 H30E 109.5 . .
C27 C30 H30F 109.5 . .
H30D C30 H30E 109.5 . .
H30D C30 H30F 109.5 . .
H30E C30 H30F 109.5 . .
C29 C31 H31D 109.5 . .
C29 C31 H31E 109.5 . .
C29 C31 H31F 109.5 . .
H31D C31 H31E 109.5 . .
H31D C31 H31F 109.5 . .
H31E C31 H31F 109.5 . .
N3 C32 C33 109.9(3) . .
N3 C32 C35 121.4(3) . .
C33 C32 C35 128.8(3) . .
C32 C33 H33 126.6 . .
C34 C33 C32 106.9(3) . .
C34 C33 H33 126.6 . .
N4 C34 C33 107.5(3) . .
N4 C34 C36 122.5(3) . .
C33 C34 C36 130.0(3) . .
C32 C35 H35D 109.5 . .
C32 C35 H35E 109.5 . .
C32 C35 H35F 109.5 . .
H35D C35 H35E 109.5 . .
H35D C35 H35F 109.5 . .
H35E C35 H35F 109.5 . .
C34 C36 H36D 109.5 . .
C34 C36 H36E 109.5 . .
C34 C36 H36F 109.5 . .
H36D C36 H36E 109.5 . .
H36D C36 H36F 109.5 . .
H36E C36 H36F 109.5 . .
N5 C37 C38 108.9(3) . .
N5 C37 C40 122.4(3) . .
C38 C37 C40 128.7(3) . .
C37 C38 H38 126.3 . .
C39 C38 C37 107.3(3) . .
C39 C38 H38 126.3 . .
N6 C39 C38 107.1(3) . .
N6 C39 C41 123.3(3) . .
C38 C39 C41 129.6(3) . .
C37 C40 H40D 109.5 . .
C37 C40 H40E 109.5 . .
C37 C40 H40F 109.5 . .
H40D C40 H40E 109.5 . .
H40D C40 H40F 109.5 . .
H40E C40 H40F 109.5 . .
C39 C41 H41D 109.5 . .
C39 C41 H41E 109.5 . .
C39 C41 H41F 109.5 . .
H41D C41 H41E 109.5 . .
H41D C41 H41F 109.5 . .
H41E C41 H41F 109.5 . .
N2 B N6 109.3(3) . .
N2 B H 110.0 . .
N4 B N2 109.1(3) . .
N4 B N6 108.5(3) . .
N4 B H 110.0 . .
N6 B H 110.0 . .
Si1' Mo' N3' 108.13(7) . .
N1' Mo' Si1' 102.85(7) . .
N1' Mo' N3' 85.34(10) . .
N5' Mo' Si1' 168.60(7) . .
N5' Mo' N1' 78.69(9) . .
N5' Mo' N3' 83.21(9) . .
C25' Mo' Si1' 85.94(9) . .
C25' Mo' N1' 171.21(11) . .
C25' Mo' N3' 92.28(11) . .
C25' Mo' N5' 92.63(11) . .
C26' Mo' Si1' 77.67(10) . .
C26' Mo' N1' 93.17(12) . .
C26' Mo' N3' 174.20(12) . .
C26' Mo' N5' 91.00(11) . .
C26' Mo' C25' 88.35(13) . .
C1' Si1' Mo' 158.49(10) . .
C8' Si2' C7' 110.30(14) . .
C9' Si2' C7' 108.94(14) . .
C9' Si2' C8' 110.24(16) . .
C9' Si2' C10' 107.60(15) . .
C10' Si2' C7' 112.88(15) . .
C10' Si2' C8' 106.83(15) . .
C11' Si3' C7' 108.16(15) . .
C11' Si3' C13' 108.64(18) . .
C12' Si3' C7' 110.42(15) . .
C12' Si3' C11' 107.83(17) . .
C12' Si3' C13' 109.91(16) . .
C13' Si3' C7' 111.76(15) . .
C19' Si4' C18' 110.12(14) . .
C19' Si4' C20' 106.91(15) . .
C19' Si4' C21' 111.23(15) . .
C20' Si4' C18' 112.77(15) . .
C21' Si4' C18' 106.11(14) . .
C21' Si4' C20' 109.77(14) . .
C22' Si5' C18' 107.28(15) . .
C22' Si5' C24' 109.12(16) . .
C23' Si5' C18' 112.73(15) . .
C23' Si5' C22' 108.95(17) . .
C23' Si5' C24' 107.84(16) . .
C24' Si5' C18' 110.85(15) . .
N2' N1' Mo' 119.33(18) . .
C27' N1' Mo' 133.6(2) . .
C27' N1' N2' 107.0(3) . .
N1' N2' B' 120.2(3) . .
C29' N2' N1' 109.5(3) . .
C29' N2' B' 130.1(3) . .
N4' N3' Mo' 119.6(2) . .
C32' N3' Mo' 133.5(2) . .
C32' N3' N4' 106.5(3) . .
N3' N4' B' 119.5(3) . .
C34' N4' N3' 110.4(3) . .
C34' N4' B' 130.0(3) . .
N6' N5' Mo' 119.07(18) . .
C37' N5' Mo' 134.6(2) . .
C37' N5' N6' 106.2(2) . .
N5' N6' B' 120.6(2) . .
C39' N6' N5' 109.6(2) . .
C39' N6' B' 129.4(3) . .
C2' C1' Si1' 119.6(2) . .
C2' C1' C6' 118.7(3) . .
C6' C1' Si1' 121.6(2) . .
C1' C2' C7' 122.0(3) . .
C3' C2' C1' 118.9(3) . .
C3' C2' C7' 119.1(3) . .
C2' C3' H3' 118.5 . .
C2' C3' C4' 122.9(3) . .
C4' C3' H3' 118.5 . .
C3' C4' C5' 117.3(3) . .
C3' C4' C14' 121.2(3) . .
C5' C4' C14' 121.5(3) . .
C4' C5' H5' 118.8 . .
C6' C5' C4' 122.5(3) . .
C6' C5' H5' 118.8 . .
C1' C6' C18' 121.4(3) . .
C5' C6' C1' 119.6(3) . .
C5' C6' C18' 119.0(3) . .
Si2' C7' Si3' 116.55(15) . .
Si2' C7' H7' 104.9 . .
Si3' C7' H7' 104.9 . .
C2' C7' Si2' 114.0(2) . .
C2' C7' Si3' 110.4(2) . .
C2' C7' H7' 104.9 . .
Si2' C8' H8'A 109.5 . .
Si2' C8' H8'B 109.5 . .
Si2' C8' H8'C 109.5 . .
H8'A C8' H8'B 109.5 . .
H8'A C8' H8'C 109.5 . .
H8'B C8' H8'C 109.5 . .
Si2' C9' H9'A 109.5 . .
Si2' C9' H9'B 109.5 . .
Si2' C9' H9'C 109.5 . .
H9'A C9' H9'B 109.5 . .
H9'A C9' H9'C 109.5 . .
H9'B C9' H9'C 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' C16' 113.1(3) . .
C4' C14' C17' 109.0(3) . .
C4' C14' C1A 113.7(4) . .
C4' C14' C1B 107.7(4) . .
C15' C14' C4' 109.6(4) . .
C15' C14' C16' 108.6(5) . .
C15' C14' C17' 110.4(5) . .
C17' C14' C16' 106.1(4) . .
C1A C14' C1B 106.4(6) . .
C1C C14' C4' 110.0(4) . .
C1C C14' C1A 108.4(6) . .
C1C C14' C1B 110.6(6) . .
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' H18' 104.7 . .
Si5' C18' Si4' 116.92(15) . .
Si5' C18' H18' 104.7 . .
C6' C18' Si4' 114.3(2) . .
C6' C18' Si5' 110.1(2) . .
C6' C18' H18' 104.7 . .
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' Mo' 178.1(3) . .
O2' C26' Mo' 177.3(3) . .
N1' C27' C28' 109.4(3) . .
N1' C27' C30' 122.5(3) . .
C28' C27' C30' 128.2(3) . .
C27' C28' H28' 126.5 . .
C29' C28' C27' 106.9(3) . .
C29' C28' H28' 126.5 . .
N2' C29' C28' 107.2(3) . .
N2' C29' C31' 121.9(3) . .
C28' C29' C31' 130.8(3) . .
C27' C30' H30A 109.5 . .
C27' C30' H30B 109.5 . .
C27' C30' H30C 109.5 . .
H30A C30' H30B 109.5 . .
H30A C30' H30C 109.5 . .
H30B C30' H30C 109.5 . .
C29' C31' H31A 109.5 . .
C29' C31' H31B 109.5 . .
C29' C31' H31C 109.5 . .
H31A C31' H31B 109.5 . .
H31A C31' H31C 109.5 . .
H31B C31' H31C 109.5 . .
N3' C32' C33' 108.9(3) . .
N3' C32' C35' 122.7(3) . .
C33' C32' C35' 128.4(3) . .
C32' C33' H33' 126.4 . .
C34' C33' C32' 107.2(3) . .
C34' C33' H33' 126.4 . .
N4' C34' C33' 107.0(3) . .
N4' C34' C36' 122.9(3) . .
C33' C34' C36' 130.1(3) . .
C32' C35' H35A 109.5 . .
C32' C35' H35B 109.5 . .
C32' C35' H35C 109.5 . .
H35A C35' H35B 109.5 . .
H35A C35' H35C 109.5 . .
H35B C35' H35C 109.5 . .
C34' C36' H36A 109.5 . .
C34' C36' H36B 109.5 . .
C34' C36' H36C 109.5 . .
H36A C36' H36B 109.5 . .
H36A C36' H36C 109.5 . .
H36B C36' H36C 109.5 . .
N5' C37' C38' 109.6(3) . .
N5' C37' C40' 122.0(3) . .
C38' C37' C40' 128.4(3) . .
C37' C38' H38' 126.6 . .
C39' C38' C37' 106.8(3) . .
C39' C38' H38' 126.6 . .
N6' C39' C38' 107.7(3) . .
N6' C39' C41' 123.1(3) . .
C38' C39' C41' 129.2(3) . .
C37' C40' H40A 109.5 . .
C37' C40' H40B 109.5 . .
C37' C40' H40C 109.5 . .
H40A C40' H40B 109.5 . .
H40A C40' H40C 109.5 . .
H40B C40' H40C 109.5 . .
C39' C41' H41A 109.5 . .
C39' C41' H41B 109.5 . .
C39' C41' H41C 109.5 . .
H41A C41' H41B 109.5 . .
H41A C41' H41C 109.5 . .
H41B C41' H41C 109.5 . .
N2' B' N6' 109.1(3) . .
N2' B' H' 109.6 . .
N4' B' N2' 108.6(3) . .
N4' B' N6' 110.3(3) . .
N4' B' H' 109.6 . .
N6' B' H' 109.6 . .
C43 C42 H42 120.5 . .
C43 C42 C47 119.0(4) . .
C47 C42 H42 120.5 . .
C42 C43 H43 119.8 . .
C44 C43 C42 120.5(4) . .
C44 C43 H43 119.8 . .
C43 C44 H44 120.0 . .
C43 C44 C45 119.9(4) . .
C45 C44 H44 120.0 . .
C44 C45 H45 120.2 . .
C46 C45 C44 119.6(4) . .
C46 C45 H45 120.2 . .
C45 C46 H46 120.4 . .
C47 C46 C45 119.2(4) . .
C47 C46 H46 120.4 . .
C42 C47 H47 119.1 . .
C46 C47 C42 121.8(4) . .
C46 C47 H47 119.1 . .
C55 C54 H54 119.9 . .
C55 C54 C59 120.2(4) . .
C59 C54 H54 119.9 . .
C54 C55 H55 120.2 . .
C54 C55 C56 119.5(4) . .
C56 C55 H55 120.2 . .
C55 C56 H56 120.0 . .
C57 C56 C55 120.0(4) . .
C57 C56 H56 120.0 . .
C56 C57 H57 119.8 . .
C58 C57 C56 120.5(4) . .
C58 C57 H57 119.8 . .
C57 C58 H58 120.2 . .
C57 C58 C59 119.7(4) . .
C59 C58 H58 120.2 . .
C54 C59 C58 120.2(4) . .
C54 C59 H59 119.9 . .
C58 C59 H59 119.9 . .
C49 C48 H48 120.0 . .
C50 C48 H48 120.0 2_566 .
C50 C48 C49 120.0(4) 2_566 .
C48 C49 H49 120.0 . .
C50 C49 C48 119.9(4) . .
C50 C49 H49 120.0 . .
C48 C50 H50 119.9 2_566 .
C49 C50 C48 120.1(4) . 2_566
C49 C50 H50 119.9 . .
C52 C51 H51 120.4 . .
C52 C51 C53 119.2(7) . 2_666
C53 C51 H51 120.4 2_666 .
C51 C52 H52 118.5 . .
C51 C52 C53 123.1(6) . .
C53 C52 H52 118.5 . .
C51 C53 H53 121.1 2_666 .
C52 C53 C51 117.8(6) . 2_666
C52 C53 H53 121.1 . .
C14' C1A H1AA 109.5 . .
C14' C1A H1AB 109.5 . .
C14' C1A H1AC 109.5 . .
H1AA C1A H1AB 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
C14' C1B H1BA 109.5 . .
C14' C1B H1BB 109.5 . .
C14' C1B H1BC 109.5 . .
H1BA C1B H1BB 109.5 . .
H1BA C1B H1BC 109.5 . .
H1BB C1B H1BC 109.5 . .
C14' C1C H1CA 109.5 . .
C14' C1C H1CB 109.5 . .
C14' C1C H1CC 109.5 . .
H1CA C1C H1CB 109.5 . .
H1CA C1C H1CC 109.5 . .
H1CB C1C H1CC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo Si1 2.2614(9) .
Mo N1 2.249(2) .
Mo N3 2.255(3) .
Mo N5 2.233(2) .
Mo C25 1.956(4) .
Mo C26 1.950(4) .
Si1 C1 1.861(3) .
Si2 C7 1.901(3) .
Si2 C8 1.857(4) .
Si2 C9 1.860(3) .
Si2 C10 1.867(4) .
Si3 C7 1.890(3) .
Si3 C11 1.854(4) .
Si3 C12 1.860(5) .
Si3 C13 1.853(4) .
Si4 C18 1.908(3) .
Si4 C19 1.867(3) .
Si4 C20 1.867(4) .
Si4 C21 1.873(3) .
Si5 C18 1.895(3) .
Si5 C22 1.853(4) .
Si5 C23 1.880(4) .
Si5 C24 1.869(4) .
O1 C25 1.178(4) .
O2 C26 1.168(4) .
N1 N2 1.377(3) .
N1 C27 1.346(4) .
N2 C29 1.349(4) .
N2 B 1.536(4) .
N3 N4 1.373(3) .
N3 C32 1.352(4) .
N4 C34 1.350(4) .
N4 B 1.535(4) .
N5 N6 1.377(3) .
N5 C37 1.358(4) .
N6 C39 1.351(4) .
N6 B 1.548(4) .
C1 C2 1.421(4) .
C1 C6 1.427(4) .
C2 C3 1.400(4) .
C2 C7 1.516(4) .
C3 H3 0.9500 .
C3 C4 1.384(4) .
C4 C5 1.395(4) .
C4 C14 1.529(4) .
C5 H5 0.9500 .
C5 C6 1.373(4) .
C6 C18 1.512(4) .
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 H10D 0.9800 .
C10 H10E 0.9800 .
C10 H10F 0.9800 .
C11 H11D 0.9800 .
C11 H11E 0.9800 .
C11 H11F 0.9800 .
C12 H12D 0.9800 .
C12 H12E 0.9800 .
C12 H12F 0.9800 .
C13 H13D 0.9800 .
C13 H13E 0.9800 .
C13 H13F 0.9800 .
C14 C15 1.543(5) .
C14 C16 1.533(5) .
C14 C17 1.527(5) .
C15 H15D 0.9800 .
C15 H15E 0.9800 .
C15 H15F 0.9800 .
C16 H16D 0.9800 .
C16 H16E 0.9800 .
C16 H16F 0.9800 .
C17 H17D 0.9800 .
C17 H17E 0.9800 .
C17 H17F 0.9800 .
C18 H18 1.0000 .
C19 H19D 0.9800 .
C19 H19E 0.9800 .
C19 H19F 0.9800 .
C20 H20D 0.9800 .
C20 H20E 0.9800 .
C20 H20F 0.9800 .
C21 H21D 0.9800 .
C21 H21E 0.9800 .
C21 H21F 0.9800 .
C22 H22D 0.9800 .
C22 H22E 0.9800 .
C22 H22F 0.9800 .
C23 H23D 0.9800 .
C23 H23E 0.9800 .
C23 H23F 0.9800 .
C24 H24D 0.9800 .
C24 H24E 0.9800 .
C24 H24F 0.9800 .
C27 C28 1.390(4) .
C27 C30 1.497(4) .
C28 H28 0.9500 .
C28 C29 1.371(4) .
C29 C31 1.492(4) .
C30 H30D 0.9800 .
C30 H30E 0.9800 .
C30 H30F 0.9800 .
C31 H31D 0.9800 .
C31 H31E 0.9800 .
C31 H31F 0.9800 .
C32 C33 1.376(4) .
C32 C35 1.503(4) .
C33 H33 0.9500 .
C33 C34 1.367(4) .
C34 C36 1.495(4) .
C35 H35D 0.9800 .
C35 H35E 0.9800 .
C35 H35F 0.9800 .
C36 H36D 0.9800 .
C36 H36E 0.9800 .
C36 H36F 0.9800 .
C37 C38 1.386(4) .
C37 C40 1.488(4) .
C38 H38 0.9500 .
C38 C39 1.381(4) .
C39 C41 1.491(4) .
C40 H40D 0.9800 .
C40 H40E 0.9800 .
C40 H40F 0.9800 .
C41 H41D 0.9800 .
C41 H41E 0.9800 .
C41 H41F 0.9800 .
B H 1.0000 .
Mo' Si1' 2.2543(9) .
Mo' N1' 2.246(3) .
Mo' N3' 2.257(3) .
Mo' N5' 2.221(2) .
Mo' C25' 1.971(3) .
Mo' C26' 1.950(4) .
Si1' C1' 1.853(3) .
Si2' C7' 1.906(3) .
Si2' C8' 1.874(3) .
Si2' C9' 1.866(3) .
Si2' C10' 1.870(3) .
Si3' C7' 1.909(3) .
Si3' C11' 1.862(3) .
Si3' C12' 1.853(3) .
Si3' C13' 1.867(4) .
Si4' C18' 1.897(3) .
Si4' C19' 1.860(3) .
Si4' C20' 1.872(3) .
Si4' C21' 1.863(3) .
Si5' C18' 1.892(3) .
Si5' C22' 1.868(3) .
Si5' C23' 1.860(4) .
Si5' C24' 1.869(3) .
O1' C25' 1.156(4) .
O2' C26' 1.171(4) .
N1' N2' 1.374(3) .
N1' C27' 1.334(4) .
N2' C29' 1.359(4) .
N2' B' 1.534(4) .
N3' N4' 1.375(3) .
N3' C32' 1.349(4) .
N4' C34' 1.354(4) .
N4' B' 1.533(5) .
N5' N6' 1.380(3) .
N5' C37' 1.349(4) .
N6' C39' 1.352(4) .
N6' B' 1.547(4) .
C1' C2' 1.418(4) .
C1' C6' 1.422(4) .
C2' C3' 1.390(4) .
C2' C7' 1.518(4) .
C3' H3' 0.9500 .
C3' C4' 1.391(4) .
C4' C5' 1.394(4) .
C4' C14' 1.528(4) .
C5' H5' 0.9500 .
C5' C6' 1.380(4) .
C6' C18' 1.523(4) .
C7' H7' 1.0000 .
C8' H8'A 0.9800 .
C8' H8'B 0.9800 .
C8' H8'C 0.9800 .
C9' H9'A 0.9800 .
C9' H9'B 0.9800 .
C9' H9'C 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' 1.504(7) .
C14' C16' 1.539(7) .
C14' C17' 1.529(7) .
C14' C1A 1.554(9) .
C14' C1B 1.556(10) .
C14' C1C 1.503(9) .
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 .
C27' C28' 1.390(4) .
C27' C30' 1.484(4) .
C28' H28' 0.9500 .
C28' C29' 1.372(5) .
C29' C31' 1.494(4) .
C30' H30A 0.9800 .
C30' H30B 0.9800 .
C30' H30C 0.9800 .
C31' H31A 0.9800 .
C31' H31B 0.9800 .
C31' H31C 0.9800 .
C32' C33' 1.398(4) .
C32' C35' 1.488(4) .
C33' H33' 0.9500 .
C33' C34' 1.374(4) .
C34' C36' 1.494(4) .
C35' H35A 0.9800 .
C35' H35B 0.9800 .
C35' H35C 0.9800 .
C36' H36A 0.9800 .
C36' H36B 0.9800 .
C36' H36C 0.9800 .
C37' C38' 1.382(4) .
C37' C40' 1.501(4) .
C38' H38' 0.9500 .
C38' C39' 1.372(4) .
C39' C41' 1.502(4) .
C40' H40A 0.9800 .
C40' H40B 0.9800 .
C40' H40C 0.9800 .
C41' H41A 0.9800 .
C41' H41B 0.9800 .
C41' H41C 0.9800 .
B' H' 1.0000 .
C42 H42 0.9500 .
C42 C43 1.370(5) .
C42 C47 1.373(5) .
C43 H43 0.9500 .
C43 C44 1.368(5) .
C44 H44 0.9500 .
C44 C45 1.395(5) .
C45 H45 0.9500 .
C45 C46 1.376(5) .
C46 H46 0.9500 .
C46 C47 1.363(5) .
C47 H47 0.9500 .
C54 H54 0.9500 .
C54 C55 1.368(6) .
C54 C59 1.372(5) .
C55 H55 0.9500 .
C55 C56 1.386(6) .
C56 H56 0.9500 .
C56 C57 1.370(6) .
C57 H57 0.9500 .
C57 C58 1.361(5) .
C58 H58 0.9500 .
C58 C59 1.381(5) .
C59 H59 0.9500 .
C48 H48 0.9500 .
C48 C49 1.388(5) .
C48 C50 1.373(5) 2_566
C49 H49 0.9500 .
C49 C50 1.363(5) .
C50 C48 1.373(5) 2_566
C50 H50 0.9500 .
C51 H51 0.9500 .
C51 C52 1.354(8) .
C51 C53 1.394(7) 2_666
C52 H52 0.9500 .
C52 C53 1.364(8) .
C53 C51 1.394(7) 2_666
C53 H53 0.9500 .
C1A H1AA 0.9800 .
C1A H1AB 0.9800 .
C1A H1AC 0.9800 .
C1B H1BA 0.9800 .
C1B H1BB 0.9800 .
C1B H1BC 0.9800 .
C1C H1CA 0.9800 .
C1C H1CB 0.9800 .
C1C H1CC 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Mo Si1 C1 C2 152.8(2) . .
Mo Si1 C1 C6 -24.4(5) . .
Mo N1 N2 C29 -174.99(18) . .
Mo N1 N2 B 9.8(3) . .
Mo N1 C27 C28 173.6(2) . .
Mo N1 C27 C30 -7.8(5) . .
Mo N3 N4 C34 -176.73(19) . .
Mo N3 N4 B 1.1(3) . .
Mo N3 C32 C33 176.0(2) . .
Mo N3 C32 C35 -2.5(5) . .
Mo N5 N6 C39 -170.95(19) . .
Mo N5 N6 B 13.6(3) . .
Mo N5 C37 C38 169.7(2) . .
Mo N5 C37 C40 -9.5(5) . .
Si1 C1 C2 C3 -174.9(2) . .
Si1 C1 C2 C7 5.0(4) . .
Si1 C1 C6 C5 174.4(2) . .
Si1 C1 C6 C18 -5.3(4) . .
N1 N2 C29 C28 0.3(3) . .
N1 N2 C29 C31 -179.0(3) . .
N1 N2 B N4 -66.0(3) . .
N1 N2 B N6 52.5(3) . .
N1 C27 C28 C29 0.9(4) . .
N2 N1 C27 C28 -0.7(3) . .
N2 N1 C27 C30 177.9(3) . .
N3 N4 C34 C33 0.1(3) . .
N3 N4 C34 C36 -179.9(3) . .
N3 N4 B N2 59.2(3) . .
N3 N4 B N6 -59.7(3) . .
N3 C32 C33 C34 0.0(4) . .
N4 N3 C32 C33 0.1(3) . .
N4 N3 C32 C35 -178.3(3) . .
N5 N6 C39 C38 -1.3(3) . .
N5 N6 C39 C41 177.6(3) . .
N5 N6 B N2 -67.6(3) . .
N5 N6 B N4 51.2(4) . .
N5 C37 C38 C39 0.5(4) . .
N6 N5 C37 C38 -1.2(3) . .
N6 N5 C37 C40 179.6(3) . .
C1 C2 C3 C4 -0.2(5) . .
C1 C2 C7 Si2 109.5(3) . .
C1 C2 C7 Si3 -114.5(3) . .
C1 C6 C18 Si4 -107.8(3) . .
C1 C6 C18 Si5 118.4(3) . .
C2 C1 C6 C5 -2.7(5) . .
C2 C1 C6 C18 177.5(3) . .
C2 C3 C4 C5 -1.7(5) . .
C2 C3 C4 C14 179.8(3) . .
C3 C2 C7 Si2 -70.5(3) . .
C3 C2 C7 Si3 65.4(3) . .
C3 C4 C5 C6 1.4(5) . .
C3 C4 C14 C15 -9.0(5) . .
C3 C4 C14 C16 -127.8(4) . .
C3 C4 C14 C17 111.4(4) . .
C4 C5 C6 C1 0.8(5) . .
C4 C5 C6 C18 -179.4(3) . .
C5 C4 C14 C15 172.6(3) . .
C5 C4 C14 C16 53.8(4) . .
C5 C4 C14 C17 -67.0(4) . .
C5 C6 C18 Si4 72.5(3) . .
C5 C6 C18 Si5 -61.4(4) . .
C6 C1 C2 C3 2.4(4) . .
C6 C1 C2 C7 -177.6(3) . .
C7 C2 C3 C4 179.9(3) . .
C11 Si3 C7 Si2 167.57(18) . .
C11 Si3 C7 C2 35.7(3) . .
C12 Si3 C7 Si2 -71.8(2) . .
C12 Si3 C7 C2 156.3(2) . .
C13 Si3 C7 Si2 48.9(3) . .
C13 Si3 C7 C2 -83.0(3) . .
C14 C4 C5 C6 179.9(3) . .
C22 Si5 C18 Si4 -158.78(18) . .
C22 Si5 C18 C6 -28.6(3) . .
C23 Si5 C18 Si4 -38.6(2) . .
C23 Si5 C18 C6 91.6(3) . .
C24 Si5 C18 Si4 82.8(2) . .
C24 Si5 C18 C6 -147.0(2) . .
C27 N1 N2 C29 0.3(3) . .
C27 N1 N2 B -175.0(3) . .
C27 C28 C29 N2 -0.7(3) . .
C27 C28 C29 C31 178.6(3) . .
C29 N2 B N4 119.9(3) . .
C29 N2 B N6 -121.7(3) . .
C30 C27 C28 C29 -177.6(3) . .
C32 N3 N4 C34 -0.1(3) . .
C32 N3 N4 B 177.7(3) . .
C32 C33 C34 N4 -0.1(4) . .
C32 C33 C34 C36 180.0(3) . .
C34 N4 B N2 -123.4(3) . .
C34 N4 B N6 117.7(3) . .
C35 C32 C33 C34 178.3(3) . .
C37 N5 N6 C39 1.6(3) . .
C37 N5 N6 B -173.9(3) . .
C37 C38 C39 N6 0.5(4) . .
C37 C38 C39 C41 -178.3(3) . .
C39 N6 B N2 117.9(3) . .
C39 N6 B N4 -123.3(3) . .
C40 C37 C38 C39 179.6(3) . .
B N2 C29 C28 174.9(3) . .
B N2 C29 C31 -4.4(5) . .
B N4 C34 C33 -177.5(3) . .
B N4 C34 C36 2.5(5) . .
B N6 C39 C38 173.7(3) . .
B N6 C39 C41 -7.5(5) . .
Mo' Si1' C1' C2' -128.3(3) . .
Mo' Si1' C1' C6' 50.9(4) . .
Mo' N1' N2' C29' -176.3(2) . .
Mo' N1' N2' B' 8.5(3) . .
Mo' N1' C27' C28' 176.1(2) . .
Mo' N1' C27' C30' -3.6(5) . .
Mo' N3' N4' C34' 171.37(18) . .
Mo' N3' N4' B' -9.7(3) . .
Mo' N3' C32' C33' -170.1(2) . .
Mo' N3' C32' C35' 9.6(4) . .
Mo' N5' N6' C39' 176.07(19) . .
Mo' N5' N6' B' -9.6(3) . .
Mo' N5' C37' C38' -176.2(2) . .
Mo' N5' C37' C40' 4.8(5) . .
Si1' C1' C2' C3' 177.5(2) . .
Si1' C1' C2' C7' -3.1(4) . .
Si1' C1' C6' C5' -176.0(2) . .
Si1' C1' C6' C18' 3.7(4) . .
N1' N2' C29' C28' -1.5(3) . .
N1' N2' C29' C31' 175.3(3) . .
N1' N2' B' N4' -66.5(3) . .
N1' N2' B' N6' 53.8(4) . .
N1' C27' C28' C29' 1.3(4) . .
N2' N1' C27' C28' -2.2(3) . .
N2' N1' C27' C30' 178.1(3) . .
N3' N4' C34' C33' 1.1(3) . .
N3' N4' C34' C36' -176.7(3) . .
N3' N4' B' N2' 66.9(3) . .
N3' N4' B' N6' -52.6(4) . .
N3' C32' C33' C34' -1.0(3) . .
N4' N3' C32' C33' 1.7(3) . .
N4' N3' C32' C35' -178.6(3) . .
N5' N6' C39' C38' 1.4(3) . .
N5' N6' C39' C41' -176.8(3) . .
N5' N6' B' N2' -53.7(4) . .
N5' N6' B' N4' 65.6(4) . .
N5' C37' C38' C39' 0.7(4) . .
N6' N5' C37' C38' 0.2(3) . .
N6' N5' C37' C40' -178.9(3) . .
C1' C2' C3' C4' -0.6(5) . .
C1' C2' C7' Si2' 126.7(3) . .
C1' C2' C7' Si3' -99.9(3) . .
C1' C6' C18' Si4' -121.2(3) . .
C1' C6' C18' Si5' 104.8(3) . .
C2' C1' C6' C5' 3.2(4) . .
C2' C1' C6' C18' -177.1(3) . .
C2' C3' C4' C5' 1.6(5) . .
C2' C3' C4' C14' -179.0(3) . .
C3' C2' C7' Si2' -53.9(3) . .
C3' C2' C7' Si3' 79.5(3) . .
C3' C4' C5' C6' -0.1(5) . .
C3' C4' C14' C15' -65.3(5) . .
C3' C4' C14' C16' 173.4(4) . .
C3' C4' C14' C17' 55.7(5) . .
C3' C4' C14' C1A 3.3(7) . .
C3' C4' C14' C1B -114.4(5) . .
C3' C4' C14' C1C 125.0(6) . .
C4' C5' C6' C1' -2.3(5) . .
C4' C5' C6' C18' 178.0(3) . .
C5' C4' C14' C15' 114.2(5) . .
C5' C4' C14' C16' -7.2(5) . .
C5' C4' C14' C17' -124.9(5) . .
C5' C4' C14' C1A -177.3(6) . .
C5' C4' C14' C1B 65.1(6) . .
C5' C4' C14' C1C -55.6(6) . .
C5' C6' C18' Si4' 58.5(4) . .
C5' C6' C18' Si5' -75.5(3) . .
C6' C1' C2' C3' -1.8(4) . .
C6' C1' C2' C7' 177.6(3) . .
C7' C2' C3' C4' 179.9(3) . .
C14' C4' C5' C6' -179.6(3) . .
C19' Si4' C18' Si5' 157.85(17) . .
C19' Si4' C18' C6' 27.1(3) . .
C20' Si4' C18' Si5' 38.5(2) . .
C20' Si4' C18' C6' -92.3(2) . .
C21' Si4' C18' Si5' -81.7(2) . .
C21' Si4' C18' C6' 147.6(2) . .
C22' Si5' C18' Si4' 165.96(18) . .
C22' Si5' C18' C6' -61.3(3) . .
C23' Si5' C18' Si4' -74.1(2) . .
C23' Si5' C18' C6' 58.6(2) . .
C24' Si5' C18' Si4' 46.9(2) . .
C24' Si5' C18' C6' 179.6(2) . .
C27' N1' N2' C29' 2.3(3) . .
C27' N1' N2' B' -173.0(3) . .
C27' C28' C29' N2' 0.2(4) . .
C27' C28' C29' C31' -176.3(3) . .
C29' N2' B' N4' 119.4(3) . .
C29' N2' B' N6' -120.3(3) . .
C30' C27' C28' C29' -179.0(3) . .
C32' N3' N4' C34' -1.8(3) . .
C32' N3' N4' B' 177.2(2) . .
C32' C33' C34' N4' -0.1(3) . .
C32' C33' C34' C36' 177.6(3) . .
C34' N4' B' N2' -114.4(3) . .
C34' N4' B' N6' 126.0(3) . .
C35' C32' C33' C34' 179.3(3) . .
C37' N5' N6' C39' -1.0(3) . .
C37' N5' N6' B' 173.3(3) . .
C37' C38' C39' N6' -1.3(4) . .
C37' C38' C39' C41' 176.8(3) . .
C39' N6' B' N2' 119.4(3) . .
C39' N6' B' N4' -121.4(3) . .
C40' C37' C38' C39' 179.6(3) . .
B' N2' C29' C28' 173.1(3) . .
B' N2' C29' C31' -10.0(5) . .
B' N4' C34' C33' -177.6(3) . .
B' N4' C34' C36' 4.5(5) . .
B' N6' C39' C38' -172.3(3) . .
B' N6' C39' C41' 9.5(5) . .
C42 C43 C44 C45 -0.7(6) . .
C43 C42 C47 C46 -1.5(6) . .
C43 C44 C45 C46 0.5(6) . .
C44 C45 C46 C47 -0.8(6) . .
C45 C46 C47 C42 1.3(6) . .
C47 C42 C43 C44 1.2(6) . .
C54 C55 C56 C57 -0.9(7) . .
C55 C54 C59 C58 -0.6(6) . .
C55 C56 C57 C58 0.5(6) . .
C56 C57 C58 C59 -0.1(6) . .
C57 C58 C59 C54 0.2(6) . .
C59 C54 C55 C56 1.0(6) . .
C48 C49 C50 C48 -0.6(7) . 2_566
C50 C48 C49 C50 0.6(7) 2_566 .
C51 C52 C53 C51 -1.0(11) . 2_666
C53 C51 C52 C53 1.0(11) 2_666 .
