##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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##############################################################################
                                             
data_global
_audit_creation_method     SHELXL-97
_journal_date_recd_electronic     2006-01-19
_journal_date_accepted     2006-02-02
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     m462
_journal_page_last     m464
_journal_paper_category     EM
_journal_coeditor_code     AC2003
_publ_contact_author_name     'Dr. Wolfgang Imhof'
_publ_contact_author_address
;
Institut für Anorganische und Analytische Chemie,
Friedrich-Schiller-Universität Jena
August-Bebel-Str. 2
07743 Jena
Germany
;
_publ_contact_author_email     wolfgang.imhof@uni-jena.de
_publ_contact_author_fax     '0049-3641-948102'
_publ_contact_author_phone     '0049-3641-948185'
_publ_section_title
;
fac-Tris(tert-butyl isocyanide)tricarbonylmolybdenum(0)
;
loop_
    _publ_author_name
    _publ_author_address
    'Imhof, Wolfgang'
; Institut für Anorganische und Analytische Chemie
  der Friedrich-Schiller-Universität Jena
  August-Bebel-Straße 2
  07743 Jena
  Germany
;
    'Halbauer, Kathi'
; Institut für Anorganische und Analytische Chemie
  der Friedrich-Schiller-Universität Jena
  August-Bebel-Straße 2
  07743 Jena
  Germany
;
    'Dönnecke, Daniel'
; Institut für Anorganische und Analytische Chemie
  der Friedrich-Schiller-Universität Jena
  August-Bebel-Straße 2
  07743 Jena
  Germany
;
    'Görls, Helmar'
; Institut für Anorganische und Analytische Chemie
  der Friedrich-Schiller-Universität Jena
  August-Bebel-Straße 2
  07743 Jena
  Germany
;
_chemical_name_systematic
;
#============================================================================
# 1. SUBMISSION DETAILS
;
data_I
_chemical_name_systematic
;
fac-Tris(tert-butyl isocyanide)tricarbonylmolybdenum(0)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H27 Mo N3 O3'
_chemical_formula_sum     'C18 H27 Mo N3 O3'
_chemical_formula_structural     'Mo (C5 H9 N)3 (C O)3'
_chemical_formula_analytical     ?
_chemical_formula_iupac     '[Mo (C5 H9 N)3 (C O)3]'
_chemical_formula_weight     429.37
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     -P2yn
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'
_cell_length_a     9.5070(3)
_cell_length_b     15.6817(7)
_cell_length_c     15.3422(6)
_cell_angle_alpha     90.00
_cell_angle_beta     103.149(3)
_cell_angle_gamma     90.00
_cell_volume     2227.34(15)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     3828
_cell_measurement_theta_min     1.88
_cell_measurement_theta_max     27.44
_cell_measurement_temperature     183(2)
_exptl_crystal_description     quader
_exptl_crystal_colour     'light yellow'
_exptl_crystal_size_max     0.03
_exptl_crystal_size_mid     0.03
_exptl_crystal_size_min     0.03
_exptl_crystal_density_diffrn     1.280
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     888
_exptl_absorpt_coefficient_mu     0.607
_exptl_absorpt_correction_type     none
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
;
_diffrn_ambient_temperature     183(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius KappaCCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     8441
_diffrn_reflns_av_R_equivalents     0.0326
_diffrn_reflns_av_sigmaI/netI     0.0564
_diffrn_reflns_theta_min     1.88
_diffrn_reflns_theta_max     27.44
_diffrn_reflns_theta_full     27.44
_diffrn_measured_fraction_theta_max     0.988
_diffrn_measured_fraction_theta_full     0.988
_diffrn_reflns_limit_h_min     -12
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     19
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     5027
_reflns_number_gt     3828
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0773
_refine_ls_R_factor_gt     0.0515
_refine_ls_wR_factor_gt     0.1073
_refine_ls_wR_factor_ref     0.1171
_refine_ls_goodness_of_fit_ref     1.095
_refine_ls_restrained_S_all     1.095
_refine_ls_number_reflns     5027
_refine_ls_number_parameters     226
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0275P)²+4.4505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.587
_refine_diff_density_min     -1.058
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Mo' 'Mo' -1.6832 0.6857
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'COLLECT, Nonius 1998'
_computing_cell_refinement     'DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction     DENZO
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XP (Siemens, 1990)'
_computing_publication_material     XP
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Mo 0.45122(4) 0.18065(2) 0.74608(2) 0.03286(11) Uani d . 1 . . Mo
    O1 0.4080(5) 0.3620(2) 0.8238(3) 0.0778(12) Uani d . 1 . . O
    O2 0.5498(4) 0.2804(2) 0.5920(2) 0.0520(8) Uani d . 1 . . O
    O3 0.7652(4) 0.1790(2) 0.8693(2) 0.0591(9) Uani d . 1 . . O
    C1 0.2311(4) 0.1786(3) 0.6725(3) 0.0415(9) Uani d . 1 . . C
    C6 0.3673(4) 0.1059(3) 0.8407(3) 0.0388(9) Uani d . 1 . . C
    C11 0.4953(4) 0.0601(3) 0.6913(3) 0.0396(9) Uani d . 1 . . C
    N1 0.1092(4) 0.1776(3) 0.6383(2) 0.0501(9) Uani d . 1 . . N
    C2 -0.0436(5) 0.1668(3) 0.5978(3) 0.0422(10) Uani d . 1 . . C
    C3 -0.0556(8) 0.0875(3) 0.5396(4) 0.084(2) Uani d . 1 . . C
    H3A -0.0041 0.0969 0.4919 0.126 Uiso calc R 1 . . H
    H3B -0.1575 0.0756 0.5132 0.126 Uiso calc R 1 . . H
    H3C -0.0127 0.0389 0.5763 0.126 Uiso calc R 1 . . H
    C4 -0.1215(5) 0.1545(4) 0.6721(4) 0.0636(14) Uani d . 1 . . C
    H4A -0.1117 0.2061 0.7090 0.095 Uiso calc R 1 . . H
    H4B -0.0793 0.1059 0.7092 0.095 Uiso calc R 1 . . H
    H4C -0.2240 0.1434 0.6464 0.095 Uiso calc R 1 . . H
    C5 -0.0956(5) 0.2456(3) 0.5431(3) 0.0572(13) Uani d . 1 . . C
    H5A -0.0427 0.2516 0.4956 0.086 Uiso calc R 1 . . H
    H5B -0.0787 0.2960 0.5819 0.086 Uiso calc R 1 . . H
    H5C -0.1992 0.2403 0.5163 0.086 Uiso calc R 1 . . H
    N2 0.3159(4) 0.0615(2) 0.8841(2) 0.0410(8) Uani d . 1 . . N
    C7 0.2372(4) -0.0010(3) 0.9265(3) 0.0386(9) Uani d . 1 . . C
    C8 0.0806(5) -0.0006(4) 0.8747(4) 0.0621(14) Uani d . 1 . . C
    H8A 0.0755 -0.0177 0.8126 0.093 Uiso calc R 1 . . H
    H8B 0.0406 0.0569 0.8757 0.093 Uiso calc R 1 . . H
    H8C 0.0248 -0.0407 0.9024 0.093 Uiso calc R 1 . . H
    C9 0.2534(6) 0.0249(3) 1.0245(3) 0.0531(12) Uani d . 1 . . C
    H9A 0.3558 0.0238 1.0551 0.080 Uiso calc R 1 . . H
    H9B 0.1997 -0.0151 1.0538 0.080 Uiso calc R 1 . . H
    H9C 0.2151 0.0826 1.0273 0.080 Uiso calc R 1 . . H
    C10 0.3055(5) -0.0879(3) 0.9211(3) 0.0523(12) Uani d . 1 . . C
    H10A 0.2935 -0.1043 0.8582 0.078 Uiso calc R 1 . . H
    H10B 0.2584 -0.1303 0.9519 0.078 Uiso calc R 1 . . H
    H10C 0.4087 -0.0853 0.9498 0.078 Uiso calc R 1 . . H
    N3 0.5261(4) -0.0057(2) 0.6662(2) 0.0455(9) Uani d . 1 . . N
    C12 0.5805(5) -0.0906(3) 0.6518(3) 0.0452(10) Uani d . 1 . . C
    C13 0.4613(7) -0.1539(4) 0.6554(6) 0.109(3) Uani d . 1 . . C
    H13A 0.4394 -0.1521 0.7148 0.164 Uiso calc R 1 . . H
    H13B 0.4930 -0.2115 0.6440 0.164 Uiso calc R 1 . . H
    H13C 0.3745 -0.1391 0.6099 0.164 Uiso calc R 1 . . H
    C14 0.6197(12) -0.0918(5) 0.5631(4) 0.143(4) Uani d . 1 . . C
    H14A 0.6974 -0.0506 0.5634 0.215 Uiso calc R 1 . . H
    H14B 0.5351 -0.0764 0.5162 0.215 Uiso calc R 1 . . H
    H14C 0.6525 -0.1490 0.5515 0.215 Uiso calc R 1 . . H
    C15 0.7075(6) -0.1071(3) 0.7273(4) 0.0727(17) Uani d . 1 . . C
    H15A 0.7851 -0.0670 0.7239 0.109 Uiso calc R 1 . . H
    H15B 0.7416 -0.1656 0.7232 0.109 Uiso calc R 1 . . H
    H15C 0.6791 -0.0995 0.7843 0.109 Uiso calc R 1 . . H
    C16 0.4205(5) 0.2940(3) 0.7974(3) 0.0486(11) Uani d . 1 . . C
    C17 0.5143(4) 0.2431(3) 0.6486(3) 0.0369(9) Uani d . 1 . . C
    C18 0.6501(5) 0.1790(3) 0.8241(3) 0.0396(9) Uani d . 1 . . C
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_23
    Mo 0.03171(18) 0.03277(18) 0.03727(19) 0.00371(16) 0.01448(13) 0.00626(15)
    O1 0.125(4) 0.051(2) 0.068(2) 0.021(2) 0.044(2) -0.0032(18)
    O2 0.060(2) 0.0528(19) 0.0504(18) 0.0041(16) 0.0270(16) 0.0168(15)
    O3 0.048(2) 0.066(2) 0.057(2) -0.0107(18) -0.0023(16) 0.0186(17)
    C1 0.036(2) 0.049(2) 0.044(2) 0.009(2) 0.0180(18) 0.011(2)
    C6 0.033(2) 0.044(2) 0.042(2) 0.0003(18) 0.0135(17) 0.0038(19)
    C11 0.036(2) 0.042(2) 0.041(2) -0.0013(19) 0.0102(18) 0.0068(18)
    N1 0.035(2) 0.064(3) 0.053(2) 0.0120(19) 0.0129(17) 0.0114(19)
    C2 0.037(2) 0.042(2) 0.044(2) 0.0053(19) 0.0018(18) -0.0048(18)
    C3 0.123(6) 0.051(3) 0.068(4) 0.014(3) -0.002(4) -0.014(3)
    C4 0.046(3) 0.066(3) 0.084(4) 0.006(3) 0.026(3) 0.004(3)
    C5 0.049(3) 0.049(3) 0.066(3) 0.007(2) -0.003(2) 0.005(2)
    N2 0.0393(19) 0.045(2) 0.0428(19) -0.0015(16) 0.0172(16) 0.0050(16)
    C7 0.037(2) 0.039(2) 0.045(2) -0.0047(18) 0.0190(18) 0.0036(18)
    C8 0.041(3) 0.064(3) 0.079(4) -0.006(2) 0.008(2) 0.012(3)
    C9 0.069(3) 0.048(3) 0.051(3) -0.010(2) 0.031(2) 0.000(2)
    C10 0.051(3) 0.042(3) 0.068(3) -0.003(2) 0.022(2) -0.002(2)
    N3 0.047(2) 0.040(2) 0.049(2) 0.0051(17) 0.0106(17) 0.0006(17)
    C12 0.058(3) 0.032(2) 0.043(2) 0.008(2) 0.006(2) -0.0033(18)
    C13 0.059(4) 0.053(4) 0.197(9) -0.004(3) -0.009(5) -0.011(4)
    C14 0.302(13) 0.080(5) 0.070(4) 0.085(7) 0.087(6) 0.019(4)
    C15 0.070(4) 0.053(3) 0.081(4) 0.023(3) -0.014(3) -0.015(3)
    C16 0.063(3) 0.049(3) 0.040(2) 0.009(2) 0.025(2) 0.007(2)
    C17 0.035(2) 0.035(2) 0.042(2) 0.0068(17) 0.0125(17) 0.0025(18)
    C18 0.044(2) 0.036(2) 0.040(2) -0.002(2) 0.0139(18) 0.0104(18)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Mo C16 . 1.992(5) y
    Mo C17 . 1.991(4) y
    Mo C18 . 1.994(4) y
    Mo C1 . 2.140(4) y
    Mo C11 . 2.148(4) y
    Mo C6 . 2.156(4) y
    O1 C16 . 1.157(5) y
    O2 C17 . 1.158(5) y
    O3 C18 . 1.155(5) y
    C1 N1 . 1.159(5) y
    C6 N2 . 1.146(5) y
    C11 N3 . 1.162(5) y
    N1 C2 . 1.454(5) y
    C2 C5 . 1.513(6) ?
    C2 C4 . 1.506(6) ?
    C2 C3 . 1.520(6) ?
    C3 H3A . 0.9800 ?
    C3 H3B . 0.9800 ?
    C3 H3C . 0.9800 ?
    C4 H4A . 0.9800 ?
    C4 H4B . 0.9800 ?
    C4 H4C . 0.9800 ?
    C5 H5A . 0.9800 ?
    C5 H5B . 0.9800 ?
    C5 H5C . 0.9800 ?
    N2 C7 . 1.471(5) y
    C7 C10 . 1.521(6) ?
    C7 C8 . 1.520(6) ?
    C7 C9 . 1.531(6) ?
    C8 H8A . 0.9800 ?
    C8 H8B . 0.9800 ?
    C8 H8C . 0.9800 ?
    C9 H9A . 0.9800 ?
    C9 H9B . 0.9800 ?
    C9 H9C . 0.9800 ?
    C10 H10A . 0.9800 ?
    C10 H10B . 0.9800 ?
    C10 H10C . 0.9800 ?
    N3 C12 . 1.464(5) y
    C12 C14 . 1.490(7) ?
    C12 C15 . 1.494(6) ?
    C12 C13 . 1.517(8) ?
    C13 H13A . 0.9800 ?
    C13 H13B . 0.9800 ?
    C13 H13C . 0.9800 ?
    C14 H14A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14C . 0.9800 ?
    C15 H15A . 0.9800 ?
    C15 H15B . 0.9800 ?
    C15 H15C . 0.9800 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C16 Mo C17 . . 87.39(16) y
    C16 Mo C18 . . 88.80(19) y
    C17 Mo C18 . . 92.91(16) y
    C16 Mo C1 . . 90.45(19) y
    C17 Mo C1 . . 92.12(16) y
    C18 Mo C1 . . 174.88(15) y
    C16 Mo C11 . . 177.20(18) y
    C17 Mo C11 . . 91.16(15) y
    C18 Mo C11 . . 88.87(17) y
    C1 Mo C11 . . 92.01(17) y
    C16 Mo C6 . . 96.26(16) y
    C17 Mo C6 . . 173.97(17) y
    C18 Mo C6 . . 91.97(15) y
    C1 Mo C6 . . 83.09(15) y
    C11 Mo C6 . . 85.38(15) y
    N1 C1 Mo . . 175.3(4) y
    N2 C6 Mo . . 173.4(4) y
    N3 C11 Mo . . 175.8(4) y
    C1 N1 C2 . . 173.9(5) y
    N1 C2 C5 . . 108.1(4) ?
    N1 C2 C4 . . 107.9(4) ?
    C5 C2 C4 . . 111.7(4) ?
    N1 C2 C3 . . 106.3(4) ?
    C5 C2 C3 . . 111.8(4) ?
    C4 C2 C3 . . 110.9(4) ?
    C2 C3 H3A . . 109.5 ?
    C2 C3 H3B . . 109.5 ?
    H3A C3 H3B . . 109.5 ?
    C2 C3 H3C . . 109.5 ?
    H3A C3 H3C . . 109.5 ?
    H3B C3 H3C . . 109.5 ?
    C2 C4 H4A . . 109.5 ?
    C2 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C2 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    C2 C5 H5A . . 109.5 ?
    C2 C5 H5B . . 109.5 ?
    H5A C5 H5B . . 109.5 ?
    C2 C5 H5C . . 109.5 ?
    H5A C5 H5C . . 109.5 ?
    H5B C5 H5C . . 109.5 ?
    C6 N2 C7 . . 171.0(4) y
    N2 C7 C10 . . 107.9(3) ?
    N2 C7 C8 . . 107.6(4) ?
    C10 C7 C8 . . 110.8(4) ?
    N2 C7 C9 . . 108.0(3) ?
    C10 C7 C9 . . 110.0(4) ?
    C8 C7 C9 . . 112.4(4) ?
    C7 C8 H8A . . 109.5 ?
    C7 C8 H8B . . 109.5 ?
    H8A C8 H8B . . 109.5 ?
    C7 C8 H8C . . 109.5 ?
    H8A C8 H8C . . 109.5 ?
    H8B C8 H8C . . 109.5 ?
    C7 C9 H9A . . 109.5 ?
    C7 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C7 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C7 C10 H10A . . 109.5 ?
    C7 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C7 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C11 N3 C12 . . 169.3(4) y
    N3 C12 C14 . . 108.7(4) ?
    N3 C12 C15 . . 106.9(4) ?
    C14 C12 C15 . . 112.4(6) ?
    N3 C12 C13 . . 107.3(4) ?
    C14 C12 C13 . . 111.7(6) ?
    C15 C12 C13 . . 109.7(5) ?
    C12 C13 H13A . . 109.5 ?
    C12 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C12 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    C12 C14 H14A . . 109.5 ?
    C12 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C12 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C12 C15 H15A . . 109.5 ?
    C12 C15 H15B . . 109.5 ?
    H15A C15 H15B . . 109.5 ?
    C12 C15 H15C . . 109.5 ?
    H15A C15 H15C . . 109.5 ?
    H15B C15 H15C . . 109.5 ?
    O1 C16 Mo . . 175.7(4) y
    O2 C17 Mo . . 179.0(4) y
    O3 C18 Mo . . 179.2(4) y
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C3 H3A O1 4_565 2.604 3.345(8) 133
    C15 H15B O3 2_646 2.814 3.701(9) 151
    C9 H9B O3 3_657 2.816 3.611(9) 139
    C8 H8A O1 2_546 2.850 3.754(10) 154
