#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014261.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_7014261
loop_
_publ_author_name
'Alvarez, Celedonio M.'
'Alvarez, M. Angeles'
'García-Vivó, Daniel'
'García, M Esther'
'Ruiz, Miguel A.'
'Saáez, David'
'Falvello, Larry R.'
'Soler, Tatiana'
'Herson, Patrick'
_publ_section_title
;
 Proton induced P-H and Mo-H bond activation at the phosphide bridged
 dimolybdenum complexes [Mo2Cp2(mu-H)(mu-PHR)(CO)4](R = Cy,
 2,4,6-C6H2R'3; R'= H, Me, tBu).
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4168
_journal_page_last               4179
_journal_paper_doi               10.1039/b412875c
_journal_year                    2004
_chemical_formula_sum            'C23 H22 F Mo2 O4 P'
_chemical_formula_weight         604.26
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.019(15)
_cell_angle_beta                 103.809(10)
_cell_angle_gamma                112.294(8)
_cell_formula_units_Z            2
_cell_length_a                   8.5683(9)
_cell_length_b                   10.8886(13)
_cell_length_c                   13.719(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      13.5
_cell_volume                     1131.5(3)
_computing_cell_refinement       'CAD4/PC (Nonius, 1996)'
_computing_data_collection       'CAD4/PC (Nonius, 1996)'
_computing_data_reduction        'XCAD4B (Harms, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0064
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3972
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.05
_diffrn_standards_interval_time  30
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             602
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3958
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0290
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0285P)²+0.3818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                3340
_reflns_number_total             3958
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b412875c.txt
_cod_data_source_block           6b
_cod_original_formula_sum        'C23 H21 F H1 Mo2 O4 P'
_cod_database_code               7014261
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.10218(4) 0.29743(3) 0.28432(2) 0.03159(10) Uani 1 1 d . . .
Mo2 Mo 0.22547(4) 0.05913(3) 0.35142(2) 0.03454(10) Uani 1 1 d . A .
H1 H1- 0.116(5) 0.170(4) 0.366(3) 0.019(11) Uiso 1 1 d . A .
C1A C 0.2809(15) 0.4994(17) 0.4031(12) 0.032(2) Uani 0.67 1 d PD A 1
H1A H 0.4024 0.5269 0.4248 0.039 Uiso 0.67 1 calc PR A 1
C2A C 0.184(2) 0.528(2) 0.3162(15) 0.054(4) Uani 0.67 1 d PD A 1
H2A H 0.2305 0.5835 0.2727 0.065 Uiso 0.67 1 calc PR A 1
C3A C 0.003(2) 0.456(2) 0.3069(15) 0.076(7) Uani 0.67 1 d PD A 1
H3A H -0.0911 0.4531 0.2544 0.091 Uiso 0.67 1 calc PR A 1
C4A C -0.0090(16) 0.3919(17) 0.3903(13) 0.063(5) Uani 0.67 1 d PD A 1
H4A H -0.1127 0.3377 0.4035 0.076 Uiso 0.67 1 calc PR A 1
C5A C 0.1594(16) 0.4221(14) 0.4502(9) 0.038(3) Uani 0.67 1 d PD A 1
H5A H 0.1876 0.3951 0.5125 0.045 Uiso 0.67 1 calc PR A 1
C1B C 0.208(4) 0.523(4) 0.327(3) 0.054(10) Uani 0.33 1 d PDU A 2
H1B H 0.2915 0.5699 0.2950 0.065 Uiso 0.33 1 calc PR A 2
C2B C 0.024(4) 0.482(4) 0.292(3) 0.051(7) Uani 0.33 1 d PDU A 2
H2B H -0.0367 0.5025 0.2336 0.062 Uiso 0.33 1 calc PR A 2
C3B C -0.053(3) 0.405(4) 0.360(3) 0.060(7) Uani 0.33 1 d PDU A 2
H3B H -0.1719 0.3649 0.3550 0.072 Uiso 0.33 1 calc PR A 2
C4B C 0.084(3) 0.399(2) 0.4347(19) 0.046(7) Uani 0.33 1 d PDU A 2
H4B H 0.0704 0.3479 0.4863 0.056 Uiso 0.33 1 calc PR A 2
C5B C 0.240(3) 0.480(4) 0.421(2) 0.046(8) Uani 0.33 1 d PDU A 2
H5B H 0.3505 0.5020 0.4662 0.056 Uiso 0.33 1 calc PR A 2
C6 C -0.1293(5) 0.1465(4) 0.2214(3) 0.0484(10) Uani 1 1 d . A .
O1 O -0.2668(4) 0.0637(3) 0.1838(3) 0.0713(10) Uani 1 1 d . . .
C7 C 0.0843(5) 0.2897(4) 0.1385(3) 0.0438(9) Uani 1 1 d . A .
O2 O 0.0691(4) 0.2863(3) 0.0523(2) 0.0669(9) Uani 1 1 d . . .
C8 C 0.1253(8) -0.1585(4) 0.2627(4) 0.0687(15) Uani 1 1 d . . .
H8 H 0.1866 -0.1777 0.2205 0.082 Uiso 1 1 calc R A .
C9 C -0.0150(7) -0.1211(4) 0.2319(4) 0.0638(13) Uani 1 1 d . A .
H9 H -0.0629 -0.1098 0.1666 0.077 Uiso 1 1 calc R . .
C10 C -0.0706(6) -0.1036(4) 0.3192(4) 0.0593(12) Uani 1 1 d . . .
H10 H -0.1623 -0.0783 0.3211 0.071 Uiso 1 1 calc R A .
C11 C 0.0344(6) -0.1303(4) 0.4012(4) 0.0593(12) Uani 1 1 d . A .
H11 H 0.0238 -0.1274 0.4671 0.071 Uiso 1 1 calc R . .
C12 C 0.1595(7) -0.1625(4) 0.3682(4) 0.0639(13) Uani 1 1 d . A .
H12 H 0.2479 -0.1826 0.4081 0.077 Uiso 1 1 calc R . .
C13 C 0.3327(5) 0.1541(4) 0.4913(3) 0.0441(9) Uani 1 1 d . . .
O3 O 0.3957(4) 0.2042(3) 0.5756(2) 0.0653(9) Uani 1 1 d . A .
C14 C 0.4711(6) 0.0854(4) 0.3673(3) 0.0497(10) Uani 1 1 d . . .
O4 O 0.6148(4) 0.1005(4) 0.3787(3) 0.0782(11) Uani 1 1 d . A .
P1 P 0.35520(11) 0.25623(9) 0.27743(7) 0.0286(2) Uani 1 1 d . A .
F1 F 0.5324(3) 0.3585(2) 0.36424(15) 0.0407(5) Uani 1 1 d . . .
C15 C 0.4500(4) 0.2834(3) 0.1700(3) 0.0323(8) Uani 1 1 d . . .
C16 C 0.4107(5) 0.1776(4) 0.0924(3) 0.0405(9) Uani 1 1 d . A .
C17 C 0.4921(5) 0.2018(4) 0.0148(3) 0.0477(10) Uani 1 1 d . . .
H17 H 0.4660 0.1301 -0.0362 0.057 Uiso 1 1 calc R A .
C18 C 0.6092(5) 0.3277(4) 0.0110(3) 0.0453(10) Uani 1 1 d . A .
C19 C 0.6380(5) 0.4336(4) 0.0843(3) 0.0422(9) Uani 1 1 d . . .
H19 H 0.7108 0.5205 0.0801 0.051 Uiso 1 1 calc R A .
C20 C 0.5627(4) 0.4153(3) 0.1638(3) 0.0341(8) Uani 1 1 d . A .
C21 C 0.2807(6) 0.0356(4) 0.0858(3) 0.0659(15) Uani 1 1 d . . .
H21A H 0.264(3) -0.0154(17) 0.026(2) 0.099 Uiso 1 1 calc R A .
H21B H 0.176(3) 0.0363(6) 0.089(3) 0.099 Uiso 1 1 calc R . .
H21C H 0.323(2) -0.0001(16) 0.139(2) 0.099 Uiso 1 1 calc R . .
C22 C 0.7003(6) 0.3496(5) -0.0724(3) 0.0682(15) Uani 1 1 d . . .
H22A H 0.799(4) 0.338(4) -0.0526(13) 0.102 Uiso 1 1 calc R A .
H22B H 0.725(4) 0.433(3) -0.0845(19) 0.102 Uiso 1 1 calc R . .
H22C H 0.630(3) 0.291(3) -0.1289(18) 0.102 Uiso 1 1 calc R . .
C23 C 0.6053(5) 0.5405(4) 0.2376(3) 0.0471(10) Uani 1 1 d . . .
H23A H 0.697(3) 0.5501(15) 0.2958(16) 0.071 Uiso 1 1 calc R A .
H23B H 0.504(2) 0.5332(12) 0.2574(17) 0.071 Uiso 1 1 calc R . .
H23C H 0.641(3) 0.6166(18) 0.2059(10) 0.071 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H1- 0.0000 0.0000 '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
_geom_angle_publ_flag
H1 Mo1 C7 129.2(11) . . ?
H1 Mo1 C6 78.9(11) . . ?
C7 Mo1 C6 78.14(16) . . ?
H1 Mo1 C3A 128.1(12) . . ?
C7 Mo1 C3A 99.3(5) . . ?
C6 Mo1 C3A 97.0(5) . . ?
H1 Mo1 C1B 129.6(14) . . ?
C7 Mo1 C1B 97.1(8) . . ?
C6 Mo1 C1B 137.1(8) . . ?
H1 Mo1 C4A 92.4(12) . . ?
C7 Mo1 C4A 132.9(4) . . ?
C6 Mo1 C4A 91.9(4) . . ?
C2A Mo1 C1A 35.0(4) . . ?
C3A Mo1 C1A 59.4(5) . . ?
C4A Mo1 C1A 58.1(4) . . ?
C1A Mo1 C5A 34.0(3) . . ?
C3A Mo1 C2A 36.3(5) . . ?
C4A Mo1 C2A 58.8(6) . . ?
C2A Mo1 C5A 56.8(5) . . ?
C3A Mo1 C4A 35.6(5) . . ?
C3A Mo1 C5A 57.7(5) . . ?
C4A Mo1 C5A 34.0(3) . . ?
H1 Mo1 C2A 134.2(12) . . ?
C7 Mo1 C2A 94.0(4) . . ?
C6 Mo1 C2A 131.4(5) . . ?
H1 Mo1 C4B 80.4(13) . . ?
C7 Mo1 C4B 149.9(7) . . ?
C6 Mo1 C4B 106.3(6) . . ?
C1B Mo1 C2B 35.7(8) . . ?
C1B Mo1 C3B 58.6(10) . . ?
C1B Mo1 C4B 58.9(8) . . ?
C1B Mo1 C5B 35.5(7) . . ?
C2B Mo1 C3B 34.4(8) . . ?
C4B Mo1 C2B 57.3(9) . . ?
C5B Mo1 C2B 57.3(10) . . ?
C4B Mo1 C3B 33.8(7) . . ?
C5B Mo1 C3B 56.1(9) . . ?
C4B Mo1 C5B 33.9(5) . . ?
H1 Mo1 C5B 94.2(14) . . ?
C7 Mo1 C5B 131.1(7) . . ?
C6 Mo1 C5B 139.8(6) . . ?
H1 Mo1 C2B 136.3(15) . . ?
C7 Mo1 C2B 92.5(10) . . ?
C6 Mo1 C2B 101.5(7) . . ?
H1 Mo1 C1A 100.5(12) . . ?
C7 Mo1 C1A 121.0(4) . . ?
C6 Mo1 C1A 150.1(3) . . ?
H1 Mo1 P1 72.0(11) . . ?
C7 Mo1 P1 78.89(11) . . ?
C6 Mo1 P1 116.43(12) . . ?
C3A Mo1 P1 145.0(5) . . ?
C1B Mo1 P1 104.0(8) . . ?
C4A Mo1 P1 143.0(4) . . ?
C2A Mo1 P1 108.7(5) . . ?
C4B Mo1 P1 122.0(7) . . ?
C5B Mo1 P1 98.2(6) . . ?
C2B Mo1 P1 138.0(8) . . ?
C1A Mo1 P1 91.1(3) . . ?
H1 Mo1 C5A 79.1(12) . . ?
C7 Mo1 C5A 150.9(3) . . ?
C6 Mo1 C5A 119.2(3) . . ?
P1 Mo1 C5A 109.0(3) . . ?
H1 Mo1 C3B 103.2(14) . . ?
C7 Mo1 C3B 119.9(9) . . ?
C6 Mo1 C3B 86.7(8) . . ?
P1 Mo1 C3B 154.0(8) . . ?
H1 Mo1 Mo2 27.1(11) . . ?
C7 Mo1 Mo2 105.61(11) . . ?
C6 Mo1 Mo2 83.91(13) . . ?
C3A Mo1 Mo2 154.6(5) . . ?
C1B Mo1 Mo2 137.0(9) . . ?
C4A Mo1 Mo2 119.1(4) . . ?
C2A Mo1 Mo2 143.1(5) . . ?
C4B Mo1 Mo2 104.5(7) . . ?
C5B Mo1 Mo2 107.7(8) . . ?
C2B Mo1 Mo2 161.8(9) . . ?
C1A Mo1 Mo2 109.4(3) . . ?
P1 Mo1 Mo2 47.91(2) . . ?
C5A Mo1 Mo2 99.7(3) . . ?
C3B Mo1 Mo2 130.3(8) . . ?
H1 Mo2 C13 74.7(11) . . ?
H1 Mo2 C14 134.8(11) . . ?
C13 Mo2 C14 80.12(17) . . ?
H1 Mo2 C12 133.0(11) . . ?
C13 Mo2 C12 102.86(17) . . ?
C14 Mo2 C12 88.70(18) . . ?
H1 Mo2 C8 132.5(11) . . ?
C13 Mo2 C8 138.06(18) . . ?
C14 Mo2 C8 90.61(19) . . ?
C12 Mo2 C8 35.63(16) . . ?
H1 Mo2 C11 98.1(11) . . ?
C13 Mo2 C11 91.73(16) . . ?
C14 Mo2 C11 119.72(17) . . ?
C12 Mo2 C11 35.00(15) . . ?
C8 Mo2 C11 57.78(16) . . ?
H1 Mo2 C9 98.3(11) . . ?
C13 Mo2 C9 147.59(16) . . ?
C14 Mo2 C9 121.87(18) . . ?
C12 Mo2 C9 58.48(19) . . ?
C8 Mo2 C9 34.47(17) . . ?
C11 Mo2 C9 57.39(16) . . ?
H1 Mo2 C10 79.9(11) . . ?
C13 Mo2 C10 113.79(16) . . ?
C14 Mo2 C10 145.19(17) . . ?
C12 Mo2 C10 57.74(18) . . ?
C8 Mo2 C10 57.22(17) . . ?
C11 Mo2 C10 33.92(15) . . ?
C9 Mo2 C10 34.56(15) . . ?
H1 Mo2 P1 71.8(11) . . ?
C13 Mo2 P1 94.79(11) . . ?
C14 Mo2 P1 73.74(12) . . ?
C12 Mo2 P1 152.61(12) . . ?
C8 Mo2 P1 121.84(12) . . ?
C11 Mo2 P1 165.97(13) . . ?
C9 Mo2 P1 113.36(12) . . ?
C10 Mo2 P1 132.40(13) . . ?
H1 Mo2 Mo1 27.9(11) . . ?
C13 Mo2 Mo1 91.27(12) . . ?
C14 Mo2 Mo1 119.28(12) . . ?
C12 Mo2 Mo1 150.69(14) . . ?
C8 Mo2 Mo1 127.90(15) . . ?
C11 Mo2 Mo1 120.53(12) . . ?
C9 Mo2 Mo1 96.37(13) . . ?
C10 Mo2 Mo1 93.12(12) . . ?
P1 Mo2 Mo1 47.02(2) . . ?
Mo2 H1 Mo1 125(2) . . ?
C5A C1A C2A 106.6(10) . . ?
C5A C1A Mo1 74.7(9) . . ?
C2A C1A Mo1 70.4(12) . . ?
C5A C1A H1A 126.7 . . ?
C2A C1A H1A 126.7 . . ?
Mo1 C1A H1A 120.0 . . ?
C1A C2A C3A 107.8(12) . . ?
C1A C2A Mo1 74.6(11) . . ?
C3A C2A Mo1 68.8(12) . . ?
C1A C2A H2A 126.1 . . ?
C3A C2A H2A 126.1 . . ?
Mo1 C2A H2A 122.3 . . ?
C4A C3A C2A 107.5(11) . . ?
C4A C3A Mo1 74.7(11) . . ?
C2A C3A Mo1 74.9(12) . . ?
C4A C3A H3A 126.3 . . ?
C2A C3A H3A 126.3 . . ?
Mo1 C3A H3A 116.1 . . ?
C5A C4A C3A 108.3(11) . . ?
C5A C4A Mo1 77.4(9) . . ?
C3A C4A Mo1 69.6(12) . . ?
C5A C4A H4A 125.8 . . ?
C3A C4A H4A 125.8 . . ?
Mo1 C4A H4A 119.0 . . ?
C4A C5A C1A 109.5(9) . . ?
C4A C5A Mo1 68.6(8) . . ?
C1A C5A Mo1 71.3(10) . . ?
C4A C5A H5A 125.3 . . ?
C1A C5A H5A 125.3 . . ?
Mo1 C5A H5A 126.4 . . ?
C5B C1B C2B 106(2) . . ?
C5B C1B Mo1 76(2) . . ?
C2B C1B Mo1 76(2) . . ?
C5B C1B H1B 127.1 . . ?
C2B C1B H1B 127.1 . . ?
Mo1 C1B H1B 113.7 . . ?
C3B C2B C1B 108(2) . . ?
C3B C2B Mo1 75(2) . . ?
C1B C2B Mo1 68(2) . . ?
C3B C2B H2B 126.0 . . ?
C1B C2B H2B 126.0 . . ?
Mo1 C2B H2B 122.4 . . ?
C4B C3B C2B 107.1(17) . . ?
C4B C3B Mo1 70.0(17) . . ?
C2B C3B Mo1 70(2) . . ?
C4B C3B H3B 126.4 . . ?
C2B C3B H3B 126.5 . . ?
Mo1 C3B H3B 124.7 . . ?
C5B C4B C3B 109.0(16) . . ?
C5B C4B Mo1 73.1(19) . . ?
C3B C4B Mo1 76.3(19) . . ?
C5B C4B H4B 125.5 . . ?
C3B C4B H4B 125.5 . . ?
Mo1 C4B H4B 117.1 . . ?
C4B C5B C1B 109.3(17) . . ?
C4B C5B Mo1 73.0(18) . . ?
C1B C5B Mo1 69(2) . . ?
C4B C5B H5B 125.4 . . ?
C1B C5B H5B 125.3 . . ?
Mo1 C5B H5B 124.5 . . ?
O1 C6 Mo1 176.6(4) . . ?
O2 C7 Mo1 177.7(3) . . ?
C9 C8 C12 109.1(4) . . ?
C9 C8 Mo2 75.0(2) . . ?
C12 C8 Mo2 71.5(2) . . ?
C9 C8 H8 125.5 . . ?
C12 C8 H8 125.5 . . ?
Mo2 C8 H8 119.8 . . ?
C8 C9 C10 106.9(5) . . ?
C8 C9 Mo2 70.5(3) . . ?
C10 C9 Mo2 73.2(3) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
Mo2 C9 H9 121.5 . . ?
C11 C10 C9 108.5(5) . . ?
C11 C10 Mo2 71.8(2) . . ?
C9 C10 Mo2 72.2(2) . . ?
C11 C10 H10 125.8 . . ?
C9 C10 H10 125.8 . . ?
Mo2 C10 H10 121.9 . . ?
C10 C11 C12 108.7(4) . . ?
C10 C11 Mo2 74.3(2) . . ?
C12 C11 Mo2 70.3(2) . . ?
C10 C11 H11 125.6 . . ?
C12 C11 H11 125.6 . . ?
Mo2 C11 H11 121.5 . . ?
C11 C12 C8 106.8(5) . . ?
C11 C12 Mo2 74.7(2) . . ?
C8 C12 Mo2 72.9(2) . . ?
C11 C12 H12 126.6 . . ?
C8 C12 H12 126.6 . . ?
Mo2 C12 H12 117.9 . . ?
O3 C13 Mo2 176.5(4) . . ?
O4 C14 Mo2 178.5(4) . . ?
F1 P1 C15 96.01(13) . . ?
F1 P1 Mo1 112.45(9) . . ?
C15 P1 Mo1 123.07(11) . . ?
F1 P1 Mo2 106.44(8) . . ?
C15 P1 Mo2 133.64(12) . . ?
Mo1 P1 Mo2 85.07(3) . . ?
C16 C15 C20 118.7(3) . . ?
C16 C15 P1 121.6(3) . . ?
C20 C15 P1 119.7(3) . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 C21 123.5(3) . . ?
C17 C16 C21 116.9(3) . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 117.7(4) . . ?
C17 C18 C22 120.8(4) . . ?
C19 C18 C22 121.5(4) . . ?
C18 C19 C20 122.5(4) . . ?
C18 C19 H19 118.8 . . ?
C20 C19 H19 118.8 . . ?
C19 C20 C15 119.1(3) . . ?
C19 C20 C23 116.5(3) . . ?
C15 C20 C23 124.4(3) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 H1 1.86(4) . ?
Mo1 C7 1.963(4) . ?
Mo1 C6 1.972(4) . ?
Mo1 C3A 2.23(2) . ?
Mo1 C1B 2.25(4) . ?
Mo1 C4A 2.297(17) . ?
Mo1 C2A 2.31(2) . ?
Mo1 C4B 2.34(3) . ?
Mo1 C5B 2.34(4) . ?
Mo1 C2B 2.35(4) . ?
Mo1 C1A 2.364(17) . ?
Mo1 P1 2.3959(9) . ?
Mo1 C5A 2.407(14) . ?
Mo1 C3B 2.42(4) . ?
Mo1 Mo2 3.2629(6) . ?
Mo2 H1 1.82(3) . ?
Mo2 C13 1.938(4) . ?
Mo2 C14 1.968(4) . ?
Mo2 C12 2.302(4) . ?
Mo2 C8 2.321(4) . ?
Mo2 C11 2.360(4) . ?
Mo2 C9 2.377(4) . ?
Mo2 C10 2.391(4) . ?
Mo2 P1 2.4303(10) . ?
C1A C5A 1.394(11) . ?
C1A C2A 1.407(13) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.417(19) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.387(16) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.379(11) . ?
C4A H4A 0.9300 . ?
C5A H5A 0.9300 . ?
C1B C5B 1.40(2) . ?
C1B C2B 1.42(2) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.41(3) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.38(2) . ?
C3B H3B 0.9300 . ?
C4B C5B 1.364(16) . ?
C4B H4B 0.9300 . ?
C5B H5B 0.9300 . ?
C6 O1 1.142(5) . ?
C7 O2 1.155(5) . ?
C8 C9 1.393(7) . ?
C8 C12 1.415(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.416(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.403(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O3 1.148(5) . ?
C14 O4 1.149(5) . ?
P1 F1 1.623(2) . ?
P1 C15 1.836(3) . ?
C15 C16 1.392(5) . ?
C15 C20 1.416(5) . ?
C16 C17 1.395(5) . ?
C16 C21 1.505(5) . ?
C17 C18 1.372(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(6) . ?
C18 C22 1.516(5) . ?
C19 C20 1.384(5) . ?
C19 H19 0.9300 . ?
C20 C23 1.506(5) . ?
C21 H21A 0.9115 . ?
C21 H21B 0.9115 . ?
C21 H21C 0.9115 . ?
C22 H22A 0.8877 . ?
C22 H22B 0.8877 . ?
C22 H22C 0.8877 . ?
C23 H23A 0.9440 . ?
C23 H23B 0.9440 . ?
C23 H23C 0.9440 . ?
