##############################################################################
#                                                                            #
# This CIF contains the data for a data article accepted for                 #
# publication in IUCrData. It conforms to the requirements of                #
# Notes for Authors for IUCrData, and has been                               #
# peer reviewed under the auspices of IUCrData.                              #
#                                                                            #
# 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the data    # 
# article from which it was obtained.                                        #
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data_General
_audit_creation_method     'Olex2 1.2'
_journal_date_recd_electronic     2016-12-30
_journal_date_accepted     2017-01-09
_journal_name_full     'IUCrData'
_journal_year     2017
_journal_volume     2
_journal_issue      1
_journal_page_first     0
_journal_page_last     0
_journal_paper_category     HM
_journal_paper_doi     10.1107/S2414314617000426
_journal_coeditor_code     PK4011
_publ_contact_author_name     'Matthew T. Whited'
_publ_contact_author_address
;
1 N. College St.
Northfield
MN 55057
USA
;
_publ_contact_author_email     mwhited@carleton.edu
_publ_contact_author_fax     0E*****
_publ_contact_author_phone     0E*****
_publ_section_title
;\
trans-Acetyldicarbonyl(η⁵-cyclopentadienyl)[tris(3,5-dimethylphenyl)\
phosphane-κP]molybdenum(II)
;
loop_
    _publ_author_name
    _publ_author_address
    'Whited, Matthew T.'
;
Department of Chemistry
Carleton College
1 N. College St.
Northfield
MN 55057
USA
;
    'Ruffer, Eli J.'
;
Department of Chemistry
Carleton College
1 N. College St.
Northfield
MN 55057
USA
;
    'Zhang, Jia'
;
Department of Chemistry
Carleton College
1 N. College St.
Northfield
MN 55057
USA
;
    'Rabaey, Dominique J.'
;
Department of Chemistry and Biochemistry
St Catherine University
2004 Randolph Ave.
St Paul
MN 55105
USA
;
    'Janzen, Daron E.'
;
Department of Chemistry and Biochemistry
St Catherine University
2004 Randolph Ave.
St Paul
MN 55105
USA
;
_publ_section_synopsis
;
The title compound was prepared by phosphane-induced migratory insertion of
[Mo(C₅H₅)(CO)₃(CH₃)] with tris(3,5-dimethylphenyl)phosphane. The
structural parameters are similar to the related triphenylphosphane complex
and the molecule is linked into chains along [010] by non-classical C---H...O
interactions involving the acetyl carbonyl group.
;
data_I
_chemical_name_systematic
;\
trans-Acetyldicarbonyl(η⁵-cyclopentadienyl)[tris(3,5-\
dimethylphenyl)phosphane-κP]molybdenum(II)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C33 H35 Mo O3 P'
_chemical_formula_sum     'C33 H35 Mo O3 P'
_chemical_formula_iupac     '[Mo (C5 H5) (C2 H3 O) (C24 H27 P) (C O)2]'
_chemical_formula_weight     606.52
_chemical_melting_point     ?
_space_group_crystal_system     triclinic
_space_group_name_H-M_alt     'P -1'
_space_group_name_Hall     '-P 1'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x, -y, -z'
_cell_length_a     10.9903(11)
_cell_length_b     11.2364(11)
_cell_length_c     14.1608(14)
_cell_angle_alpha     89.737(8)
_cell_angle_beta     78.229(6)
_cell_angle_gamma     60.997(7)
_cell_volume     1488.2(3)
_cell_formula_units_Z     2
_cell_measurement_reflns_used     14088
_cell_measurement_theta_min     3.25
_cell_measurement_theta_max     27.68
_cell_measurement_temperature     173(2)
_exptl_crystal_description     prism
_exptl_crystal_colour     yellow
_exptl_crystal_size_max     0.37
_exptl_crystal_size_mid     0.29
_exptl_crystal_size_min     0.19
_exptl_crystal_density_diffrn     1.354
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     628
_exptl_absorpt_coefficient_mu     0.525
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
(REQAB; Rigaku, 1998)
;
_shelx_estimated_absorpt_T_min     0.829
_shelx_estimated_absorpt_T_max     0.907
_exptl_absorpt_correction_T_min     0.732
_exptl_absorpt_correction_T_max     0.905
_exptl_special_details
;
;
_diffrn_ambient_temperature     173.15
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type     'Rigaku XtaLAB mini'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     6.849
_diffrn_reflns_number     15778
_diffrn_reflns_av_R_equivalents     0.0373
_diffrn_reflns_theta_min     3.243
_diffrn_reflns_theta_max     27.485
_diffrn_reflns_theta_full     25.242
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -14
_diffrn_reflns_limit_h_max     14
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     14
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     .
_diffrn_standards_decay_%     ?
_refine_special_details
;
H atoms were placed in calculated positions and refined using the
riding-model approximation, with distances of C---H = 0.95, 1.00 and 0.98 Å
for the phenyl, cyclopentadienyl and methyl groups, respectively, and with
Uiso(H) = kUeq(C), with k = 1.2 for phenyl and
cyclopentadienyl groups and 1.5 for methyl groups. Methyl groups were allowed
to rotate in order to find the best rotameric conformation.
    Refinement was performed using all reflections. The weighted
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total     6824
_reflns_number_gt     5758
_reflns_threshold_expression     'I > 2σ(I)'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0496
_refine_ls_R_factor_gt     0.0378
_refine_ls_wR_factor_gt     0.0835
_refine_ls_wR_factor_ref     0.0883
_refine_ls_goodness_of_fit_ref     1.045
_refine_ls_restrained_S_all     1.045
_refine_ls_number_reflns     6824
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0310P)²+1.3336P] 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     0.477
_refine_diff_density_min     -0.514
_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'
    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'
    P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_cell_refinement
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert (Rigaku, 2011)
;
_computing_structure_solution
;
SIR2008 (Burla et al.,  2007)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
loop_
    _atom_site_type_symbol
    _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_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Mo Mo1 0.27802(2) 0.14889(2) 0.26221(2) 0.02292(7) Uani d 1 . .
    P P1 0.33171(7) 0.33783(6) 0.26900(4) 0.02146(14) Uani d 1 . .
    O O1 0.0668(2) 0.0454(2) 0.26196(17) 0.0477(6) Uani d 1 . .
    O O2 0.2898(2) 0.2042(2) 0.04515(14) 0.0389(5) Uani d 1 . .
    O O3 -0.0005(2) 0.3708(2) 0.40356(14) 0.0357(5) Uani d 1 . .
    C C1 0.0865(3) 0.1385(3) 0.2354(2) 0.0327(6) Uani d 1 . .
    C C2 -0.0206(3) 0.2456(3) 0.1860(2) 0.0420(7) Uani d 1 . .
    H H2A -0.1086 0.2400 0.1995 0.050 Uiso calc 1 . .
    H H2B 0.0194 0.2296 0.1158 0.050 Uiso calc 1 . .
    H H2C -0.0419 0.3367 0.2105 0.050 Uiso calc 1 . .
    C C3 0.2786(3) 0.1917(3) 0.12713(19) 0.0273(5) Uani d 1 . .
    C C4 0.1015(3) 0.2928(3) 0.34792(19) 0.0258(5) Uani d 1 . .
    C C5 0.5057(3) 0.0070(3) 0.2952(2) 0.0429(8) Uani d 1 . .
    H H5 0.5817 0.0325 0.2927 0.051 Uiso calc 1 . .
    C C6 0.4944(3) -0.0642(3) 0.2187(2) 0.0413(7) Uani d 1 . .
    H H6 0.5607 -0.0983 0.1530 0.050 Uiso calc 1 . .
    C C7 0.3782(3) -0.0882(3) 0.2546(2) 0.0394(7) Uani d 1 . .
    H H7 0.3506 -0.1446 0.2189 0.047 Uiso calc 1 . .
    C C8 0.3202(4) -0.0328(3) 0.3537(2) 0.0404(7) Uani d 1 . .
    H H8 0.2456 -0.0445 0.3998 0.049 Uiso calc 1 . .
    C C9 0.3994(4) 0.0253(3) 0.3786(2) 0.0425(8) Uani d 1 . .
    H H9 0.3891 0.0638 0.4451 0.051 Uiso calc 1 . .
    C C10 0.3950(3) 0.3425(2) 0.37818(18) 0.0241(5) Uani d 1 . .
    C C11 0.3086(3) 0.3584(3) 0.47017(18) 0.0259(5) Uani d 1 . .
    H H11 0.2142 0.3742 0.4755 0.031 Uiso calc 1 . .
    C C12 0.3586(3) 0.3515(3) 0.55382(19) 0.0280(6) Uani d 1 . .
    C C13 0.4973(3) 0.3276(3) 0.54430(19) 0.0296(6) Uani d 1 . .
    H H13 0.5321 0.3233 0.6011 0.036 Uiso calc 1 . .
    C C14 0.5866(3) 0.3099(3) 0.4544(2) 0.0282(6) Uani d 1 . .
    C C15 0.5342(3) 0.3176(3) 0.37144(19) 0.0267(5) Uani d 1 . .
    H H15 0.5940 0.3058 0.3094 0.032 Uiso calc 1 . .
    C C16 0.2665(3) 0.3669(3) 0.6530(2) 0.0403(7) Uani d 1 . .
    H H16A 0.3106 0.2816 0.6827 0.048 Uiso calc 1 . .
    H H16B 0.1714 0.3871 0.6466 0.048 Uiso calc 1 . .
    H H16C 0.2578 0.4420 0.6939 0.048 Uiso calc 1 . .
    C C17 0.7376(3) 0.2816(3) 0.4459(2) 0.0409(7) Uani d 1 . .
    H H17A 0.7686 0.2462 0.5051 0.049 Uiso calc 1 . .
    H H17B 0.7411 0.3665 0.4370 0.049 Uiso calc 1 . .
    H H17C 0.8012 0.2136 0.3900 0.049 Uiso calc 1 . .
    C C18 0.4725(3) 0.3360(3) 0.17228(18) 0.0245(5) Uani d 1 . .
    C C19 0.5724(3) 0.2154(3) 0.11316(18) 0.0276(6) Uani d 1 . .
    H H19 0.5634 0.1357 0.1199 0.033 Uiso calc 1 . .
    C C20 0.6860(3) 0.2102(3) 0.0439(2) 0.0315(6) Uani d 1 . .
    C C21 0.6961(3) 0.3284(3) 0.03509(19) 0.0319(6) Uani d 1 . .
    H H21 0.7722 0.3259 -0.0125 0.038 Uiso calc 1 . .
    C C22 0.5991(3) 0.4498(3) 0.09314(19) 0.0283(6) Uani d 1 . .
    C C23 0.4860(3) 0.4527(3) 0.16183(18) 0.0273(5) Uani d 1 . .
    H H23 0.4176 0.5354 0.2019 0.033 Uiso calc 1 . .
    C C24 0.7946(4) 0.0788(3) -0.0194(3) 0.0508(9) Uani d 1 . .
    H H24A 0.8642 0.0189 0.0169 0.061 Uiso calc 1 . .
    H H24B 0.8442 0.0995 -0.0773 0.061 Uiso calc 1 . .
    H H24C 0.7460 0.0328 -0.0390 0.061 Uiso calc 1 . .
    C C25 0.6142(4) 0.5759(3) 0.0831(2) 0.0414(7) Uani d 1 . .
    H H25A 0.5736 0.6224 0.0294 0.050 Uiso calc 1 . .
    H H25B 0.7156 0.5494 0.0699 0.050 Uiso calc 1 . .
    H H25C 0.5632 0.6378 0.1434 0.050 Uiso calc 1 . .
    C C26 0.1824(3) 0.5099(2) 0.26811(17) 0.0221(5) Uani d 1 . .
    C C27 0.1200(3) 0.5347(3) 0.18874(18) 0.0263(5) Uani d 1 . .
    H H27 0.1532 0.4618 0.1395 0.032 Uiso calc 1 . .
    C C28 0.0104(3) 0.6634(3) 0.17984(19) 0.0280(6) Uani d 1 . .
    C C29 -0.0354(3) 0.7686(3) 0.2525(2) 0.0302(6) Uani d 1 . .
    H H29 -0.1083 0.8577 0.2463 0.036 Uiso calc 1 . .
    C C30 0.0217(3) 0.7479(3) 0.33391(19) 0.0279(6) Uani d 1 . .
    C C31 0.1322(3) 0.6169(3) 0.34102(18) 0.0258(5) Uani d 1 . .
    H H31 0.1732 0.6007 0.3959 0.031 Uiso calc 1 . .
    C C32 -0.0603(3) 0.6872(3) 0.0953(2) 0.0428(7) Uani d 1 . .
    H H32A -0.1484 0.6821 0.1149 0.051 Uiso calc 1 . .
    H H32B 0.0049 0.6171 0.0410 0.051 Uiso calc 1 . .
    H H32C -0.0834 0.7780 0.0753 0.051 Uiso calc 1 . .
    C C33 -0.0352(3) 0.8636(3) 0.4132(2) 0.0395(7) Uani d 1 . .
    H H33A -0.1374 0.9247 0.4180 0.047 Uiso calc 1 . .
    H H33B 0.0160 0.9150 0.3980 0.047 Uiso calc 1 . .
    H H33C -0.0210 0.8260 0.4752 0.047 Uiso calc 1 . .
_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
    Mo1 P1 . 2.4708(7) yes
    Mo1 C1 . 2.270(3) yes
    Mo1 C3 . 1.970(3) yes
    Mo1 C4 . 1.966(3) yes
    Mo1 C5 . 2.371(3) ?
    Mo1 C6 . 2.379(3) ?
    Mo1 C7 . 2.330(3) ?
    Mo1 C8 . 2.316(3) ?
    Mo1 C9 . 2.346(3) ?
    P1 C10 . 1.831(3) ?
    P1 C18 . 1.837(3) ?
    P1 C26 . 1.834(2) ?
    O1 C1 . 1.211(3) ?
    O2 C3 . 1.157(3) ?
    O3 C4 . 1.157(3) ?
    C1 C2 . 1.510(4) ?
    C2 H2A . 0.9800 ?
    C2 H2B . 0.9800 ?
    C2 H2C . 0.9800 ?
    C5 H5 . 1.0000 ?
    C5 C6 . 1.410(5) ?
    C5 C9 . 1.417(5) ?
    C6 H6 . 1.0000 ?
    C6 C7 . 1.424(4) ?
    C7 H7 . 1.0000 ?
    C7 C8 . 1.422(4) ?
    C8 H8 . 1.0000 ?
    C8 C9 . 1.410(5) ?
    C9 H9 . 1.0000 ?
    C10 C11 . 1.401(3) ?
    C10 C15 . 1.397(4) ?
    C11 H11 . 0.9500 ?
    C11 C12 . 1.391(4) ?
    C12 C13 . 1.391(4) ?
    C12 C16 . 1.510(4) ?
    C13 H13 . 0.9500 ?
    C13 C14 . 1.387(4) ?
    C14 C15 . 1.396(4) ?
    C14 C17 . 1.509(4) ?
    C15 H15 . 0.9500 ?
    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 C19 . 1.391(4) ?
    C18 C23 . 1.395(4) ?
    C19 H19 . 0.9500 ?
    C19 C20 . 1.398(4) ?
    C20 C21 . 1.389(4) ?
    C20 C24 . 1.508(4) ?
    C21 H21 . 0.9500 ?
    C21 C22 . 1.384(4) ?
    C22 C23 . 1.400(4) ?
    C22 C25 . 1.507(4) ?
    C23 H23 . 0.9500 ?
    C24 H24A . 0.9800 ?
    C24 H24B . 0.9800 ?
    C24 H24C . 0.9800 ?
    C25 H25A . 0.9800 ?
    C25 H25B . 0.9800 ?
    C25 H25C . 0.9800 ?
    C26 C27 . 1.392(3) ?
    C26 C31 . 1.396(3) ?
    C27 H27 . 0.9500 ?
    C27 C28 . 1.389(4) ?
    C28 C29 . 1.390(4) ?
    C28 C32 . 1.511(4) ?
    C29 H29 . 0.9500 ?
    C29 C30 . 1.388(4) ?
    C30 C31 . 1.403(4) ?
    C30 C33 . 1.510(4) ?
    C31 H31 . 0.9500 ?
    C32 H32A . 0.9800 ?
    C32 H32B . 0.9800 ?
    C32 H32C . 0.9800 ?
    C33 H33A . 0.9800 ?
    C33 H33B . 0.9800 ?
    C33 H33C . 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
    C1 Mo1 P1 . . 132.89(8) yes
    C1 Mo1 C5 . . 140.69(11) ?
    C1 Mo1 C6 . . 112.85(11) ?
    C1 Mo1 C7 . . 82.86(11) ?
    C1 Mo1 C8 . . 87.38(11) ?
    C1 Mo1 C9 . . 120.95(11) ?
    C3 Mo1 P1 . . 81.30(7) yes
    C3 Mo1 C1 . . 77.30(10)
                          yes
    C3 Mo1 C5 . . 115.70(10)
                           ?
    C3 Mo1 C6 . . 93.91(11) ?
    C3 Mo1 C7 . . 105.47(11) ?
    C3 Mo1 C8 . . 140.35(11) ?
    C3 Mo1 C9 . . 150.13(12) ?
    C4 Mo1 P1 . . 78.21(7) yes
    C4 Mo1 C1 . . 70.10(10)
                          yes
    C4 Mo1 C3 . . 108.90(10)
                           yes
    C4 Mo1 C5 . . 129.63(11) ?
    C4 Mo1 C6 . . 156.82(11) ?
    C4 Mo1 C7 . . 129.38(11) ?
    C4 Mo1 C8 . . 99.41(11) ?
    C4 Mo1 C9 . . 99.96(11) ?
    C5 Mo1 P1 . . 86.42(8) ?
    C5 Mo1 C6 . . 34.53(11) ?
    C6 Mo1 P1 . . 110.01(8) ?
    C7 Mo1 P1 . . 143.68(8) ?
    C7 Mo1 C5 . . 58.19(12) ?
    C7 Mo1 C6 . . 35.18(11) ?
    C7 Mo1 C9 . . 58.63(11) ?
    C8 Mo1 P1 . . 132.52(9) ?
    C8 Mo1 C5 . . 58.43(12) ?
    C8 Mo1 C6 . . 58.71(11) ?
    C8 Mo1 C7 . . 35.64(10) ?
    C8 Mo1 C9 . . 35.21(11) ?
    C9 Mo1 P1 . . 97.80(8) ?
    C9 Mo1 C5 . . 34.96(11) ?
    C9 Mo1 C6 . . 58.10(11) ?
    C10 P1 Mo1 . . 110.94(8) ?
    C10 P1 C18 . . 102.31(12) ?
    C10 P1 C26 . . 106.53(11) ?
    C18 P1 Mo1 . . 118.64(8) ?
    C26 P1 Mo1 . . 115.73(8) ?
    C26 P1 C18 . . 101.16(11) ?
    O1 C1 Mo1 . . 120.0(2) ?
    O1 C1 C2 . . 117.7(3) ?
    C2 C1 Mo1 . . 122.3(2) ?
    C1 C2 H2A . . 109.5 ?
    C1 C2 H2B . . 109.5 ?
    C1 C2 H2C . . 109.5 ?
    H2A C2 H2B . . 109.5 ?
    H2A C2 H2C . . 109.5 ?
    H2B C2 H2C . . 109.5 ?
    O2 C3 Mo1 . . 173.4(2) ?
    O3 C4 Mo1 . . 174.9(2) ?
    Mo1 C5 H5 . . 125.6 ?
    C6 C5 Mo1 . . 73.04(17) ?
    C6 C5 H5 . . 125.6 ?
    C6 C5 C9 . . 108.5(3) ?
    C9 C5 Mo1 . . 71.54(17) ?
    C9 C5 H5 . . 125.6 ?
    Mo1 C6 H6 . . 126.1 ?
    C5 C6 Mo1 . . 72.42(17) ?
    C5 C6 H6 . . 126.1 ?
    C5 C6 C7 . . 107.5(3) ?
    C7 C6 Mo1 . . 70.52(16) ?
    C7 C6 H6 . . 126.1 ?
    Mo1 C7 H7 . . 125.8 ?
    C6 C7 Mo1 . . 74.29(16) ?
    C6 C7 H7 . . 125.8 ?
    C8 C7 Mo1 . . 71.62(16) ?
    C8 C7 C6 . . 108.0(3) ?
    C8 C7 H7 . . 125.8 ?
    Mo1 C8 H8 . . 125.8 ?
    C7 C8 Mo1 . . 72.74(16) ?
    C7 C8 H8 . . 125.8 ?
    C9 C8 Mo1 . . 73.58(16) ?
    C9 C8 C7 . . 107.9(3) ?
    C9 C8 H8 . . 125.8 ?
    Mo1 C9 H9 . . 125.8 ?
    C5 C9 Mo1 . . 73.50(16) ?
    C5 C9 H9 . . 125.8 ?
    C8 C9 Mo1 . . 71.22(16) ?
    C8 C9 C5 . . 108.1(3) ?
    C8 C9 H9 . . 125.8 ?
    C11 C10 P1 . . 120.06(19) ?
    C15 C10 P1 . . 120.89(19) ?
    C15 C10 C11 . . 118.8(2) ?
    C10 C11 H11 . . 119.5 ?
    C12 C11 C10 . . 121.1(2) ?
    C12 C11 H11 . . 119.5 ?
    C11 C12 C16 . . 121.3(3) ?
    C13 C12 C11 . . 118.5(2) ?
    C13 C12 C16 . . 120.2(2) ?
    C12 C13 H13 . . 119.0 ?
    C14 C13 C12 . . 122.1(2) ?
    C14 C13 H13 . . 119.0 ?
    C13 C14 C15 . . 118.5(2) ?
    C13 C14 C17 . . 121.1(2) ?
    C15 C14 C17 . . 120.4(3) ?
    C10 C15 H15 . . 119.5 ?
    C14 C15 C10 . . 121.0(2) ?
    C14 C15 H15 . . 119.5 ?
    C12 C16 H16A . . 109.5 ?
    C12 C16 H16B . . 109.5 ?
    C12 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 ?
    C19 C18 P1 . . 120.21(19) ?
    C19 C18 C23 . . 119.4(2) ?
    C23 C18 P1 . . 120.29(19) ?
    C18 C19 H19 . . 119.6 ?
    C18 C19 C20 . . 120.8(2) ?
    C20 C19 H19 . . 119.6 ?
    C19 C20 C24 . . 120.5(3) ?
    C21 C20 C19 . . 118.4(2) ?
    C21 C20 C24 . . 121.1(3) ?
    C20 C21 H21 . . 118.8 ?
    C22 C21 C20 . . 122.4(2) ?
    C22 C21 H21 . . 118.8 ?
    C21 C22 C23 . . 118.2(2) ?
    C21 C22 C25 . . 121.2(2) ?
    C23 C22 C25 . . 120.6(2) ?
    C18 C23 C22 . . 120.9(2) ?
    C18 C23 H23 . . 119.6 ?
    C22 C23 H23 . . 119.6 ?
    C20 C24 H24A . . 109.5 ?
    C20 C24 H24B . . 109.5 ?
    C20 C24 H24C . . 109.5 ?
    H24A C24 H24B . . 109.5 ?
    H24A C24 H24C . . 109.5 ?
    H24B C24 H24C . . 109.5 ?
    C22 C25 H25A . . 109.5 ?
    C22 C25 H25B . . 109.5 ?
    C22 C25 H25C . . 109.5 ?
    H25A C25 H25B . . 109.5 ?
    H25A C25 H25C . . 109.5 ?
    H25B C25 H25C . . 109.5 ?
    C27 C26 P1 . . 117.55(19) ?
    C27 C26 C31 . . 119.1(2) ?
    C31 C26 P1 . . 123.34(19) ?
    C26 C27 H27 . . 119.2 ?
    C28 C27 C26 . . 121.6(2) ?
    C28 C27 H27 . . 119.2 ?
    C27 C28 C29 . . 118.1(2) ?
    C27 C28 C32 . . 120.9(3) ?
    C29 C28 C32 . . 120.9(2) ?
    C28 C29 H29 . . 118.9 ?
    C30 C29 C28 . . 122.3(2) ?
    C30 C29 H29 . . 118.9 ?
    C29 C30 C31 . . 118.4(2) ?
    C29 C30 C33 . . 120.6(2) ?
    C31 C30 C33 . . 121.0(2) ?
    C26 C31 C30 . . 120.6(2) ?
    C26 C31 H31 . . 119.7 ?
    C30 C31 H31 . . 119.7 ?
    C28 C32 H32A . . 109.5 ?
    C28 C32 H32B . . 109.5 ?
    C28 C32 H32C . . 109.5 ?
    H32A C32 H32B . . 109.5 ?
    H32A C32 H32C . . 109.5 ?
    H32B C32 H32C . . 109.5 ?
    C30 C33 H33A . . 109.5 ?
    C30 C33 H33B . . 109.5 ?
    C30 C33 H33C . . 109.5 ?
    H33A C33 H33B . . 109.5 ?
    H33A C33 H33C . . 109.5 ?
    H33B C33 H33C . . 109.5 ?
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_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    Mo1 P1 C10 C11 . . . . -58.8(2) ?
    Mo1 P1 C10 C15 . . . . 115.2(2) ?
    Mo1 P1 C18 C19 . . . . -17.9(2) ?
    Mo1 P1 C18 C23 . . . . 166.56(18) ?
    Mo1 P1 C26 C27 . . . . -59.4(2) ?
    Mo1 P1 C26 C31 . . . . 122.65(19) ?
    Mo1 C5 C6 C7 . . . . -62.2(2) ?
    Mo1 C5 C9 C8 . . . . 63.3(2) ?
    Mo1 C6 C7 C8 . . . . -64.2(2) ?
    Mo1 C7 C8 C9 . . . . -65.7(2) ?
    Mo1 C8 C9 C5 . . . . -64.8(2) ?
    P1 C10 C11 C12 . . . . 174.91(19) ?
    P1 C10 C15 C14 . . . . -174.66(19) ?
    P1 C18 C19 C20 . . . . -175.4(2) ?
    P1 C18 C23 C22 . . . . 175.2(2) ?
    P1 C26 C27 C28 . . . . -177.2(2) ?
    P1 C26 C31 C30 . . . . 177.09(19) ?
    C5 C6 C7 Mo1 . . . . 63.4(2) ?
    C5 C6 C7 C8 . . . . -0.8(3) ?
    C6 C5 C9 Mo1 . . . . -64.2(2) ?
    C6 C5 C9 C8 . . . . -0.9(3) ?
    C6 C7 C8 Mo1 . . . . 65.9(2) ?
    C6 C7 C8 C9 . . . . 0.2(3) ?
    C7 C8 C9 Mo1 . . . . 65.2(2) ?
    C7 C8 C9 C5 . . . . 0.4(3) ?
    C9 C5 C6 Mo1 . . . . 63.2(2) ?
    C9 C5 C6 C7 . . . . 1.0(3) ?
    C10 P1 C18 C19 . . . . 104.5(2) ?
    C10 P1 C18 C23 . . . . -71.0(2) ?
    C10 P1 C26 C27 . . . . 176.78(19) ?
    C10 P1 C26 C31 . . . . -1.2(2) ?
    C10 C11 C12 C13 . . . . -0.3(4) ?
    C10 C11 C12 C16 . . . . -179.2(2) ?
    C11 C10 C15 C14 . . . . -0.6(4) ?
    C11 C12 C13 C14 . . . . -0.4(4) ?
    C12 C13 C14 C15 . . . . 0.5(4) ?
    C12 C13 C14 C17 . . . . -178.9(3) ?
    C13 C14 C15 C10 . . . . -0.1(4) ?
    C15 C10 C11 C12 . . . . 0.8(4) ?
    C16 C12 C13 C14 . . . . 178.5(3) ?
    C17 C14 C15 C10 . . . . 179.4(2) ?
    C18 P1 C10 C11 . . . . 173.7(2) ?
    C18 P1 C10 C15 . . . . -12.3(2) ?
    C18 P1 C26 C27 . . . . 70.2(2) ?
    C18 P1 C26 C31 . . . . -107.8(2) ?
    C18 C19 C20 C21 . . . . -0.4(4) ?
    C18 C19 C20 C24 . . . . 179.6(3) ?
    C19 C18 C23 C22 . . . . -0.3(4) ?
    C19 C20 C21 C22 . . . . 0.9(4) ?
    C20 C21 C22 C23 . . . . -1.1(4) ?
    C20 C21 C22 C25 . . . . 178.9(3) ?
    C21 C22 C23 C18 . . . . 0.8(4) ?
    C23 C18 C19 C20 . . . . 0.2(4) ?
    C24 C20 C21 C22 . . . . -179.1(3) ?
    C25 C22 C23 C18 . . . . -179.2(3) ?
    C26 P1 C10 C11 . . . . 68.0(2) ?
    C26 P1 C10 C15 . . . . -118.0(2) ?
    C26 P1 C18 C19 . . . . -145.6(2) ?
    C26 P1 C18 C23 . . . . 38.8(2) ?
    C26 C27 C28 C29 . . . . 0.5(4) ?
    C26 C27 C28 C32 . . . . -177.4(3) ?
    C27 C26 C31 C30 . . . . -0.8(4) ?
    C27 C28 C29 C30 . . . . -1.9(4) ?
    C28 C29 C30 C31 . . . . 1.8(4) ?
    C28 C29 C30 C33 . . . . -177.5(3) ?
    C29 C30 C31 C26 . . . . -0.4(4) ?
    C31 C26 C27 C28 . . . . 0.8(4) ?
    C32 C28 C29 C30 . . . . 176.1(3) ?
    C33 C30 C31 C26 . . . . 178.9(2) ?
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_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    C16 H16B O3 2_566 0.98 2.65 3.234(4) 118.6
    C33 H33B O1 1_565 0.98 2.55 3.349(4) 138.8
