#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:28:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178607 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/18/4071808.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_4071808
loop_
_publ_author_name
'Cheng, Tan-Yun'
'Szalda, David J.'
'Hanson, Jonathan C.'
'Muckerman, James T.'
'Bullock, R. Morris'
_publ_section_title
;
 Four-Electron-Donor Hemilabile η3-PPh3Ligand that Binds through a
 CC Bond Rather than an Agostic C−H Interaction, and
 Displacement of the CC by Methyl Iodide or Water
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3785
_journal_paper_doi               10.1021/om800401d
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        CH3C6H5/CH2Cl2/C6H14
_chemical_formula_moiety
;
(C26 H23 O2 P1 I1 Mo1 1+), (C32 H12 B1 F24 1-) 
;
_chemical_formula_structural
;
 (Mo (C5 H5) (CO)2 (I C H3) (P (C6 H5)3)) (B C32 H12 F24)
;
_chemical_formula_sum            'C58 H35 B F24 I Mo O2 P'
_chemical_formula_weight         1484.48
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                96.53(2)
_cell_angle_beta                 96.34(2)
_cell_angle_gamma                90.11(2)
_cell_formula_units_Z            2
_cell_length_a                   12.421(2)
_cell_length_b                   13.151(2)
_cell_length_c                   18.319(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     2954.5(11)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'XCAD4VAX (Sheldrick, 1993)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELX76 (Sheldrick, 1976)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2054
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10322
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        <2.6%
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  0.9135
_exptl_absorpt_correction_T_min  0.7408
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1460
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_goodness_of_fit_obs   1.181
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         10316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_restrained_S_obs      1.181
_refine_ls_R_factor_all          0.2345
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0775P)²+5.4709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1981
_refine_ls_wR_factor_obs         0.1377
_reflns_number_observed          4148
_reflns_number_total             10322
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om800401d-file003.cif
_cod_data_source_block           momeicor
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+5.4709P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+5.4709P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2954.5(10)
_cod_database_code               4071808
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Mo Mo 0.68693(8) 0.39194(6) 0.31387(5) 0.0563(3) Uani 1 d .
I I 0.49802(7) 0.26404(6) 0.27617(4) 0.0774(3) Uani 1 d .
C8 C 0.4767(12) 0.1931(10) 0.3737(7) 0.109(5) Uani 1 d .
C1 C 0.6859(9) 0.5405(9) 0.3433(6) 0.066(3) Uani 1 d .
O1 O 0.6850(7) 0.6247(6) 0.3639(5) 0.096(3) Uani 1 d .
C2 C 0.6203(12) 0.4117(10) 0.4066(8) 0.098(4) Uani 1 d .
O2 O 0.5879(10) 0.4203(9) 0.4633(6) 0.143(5) Uani 1 d .
C3 C 0.8566(10) 0.3828(10) 0.3690(9) 0.098(5) Uani 1 d .
H3 H 0.8757(10) 0.4266(10) 0.4120(9) 0.079(8) Uiso 1 calc R
C4 C 0.8141(11) 0.2848(11) 0.3654(9) 0.103(5) Uani 1 d .
H4 H 0.8004(11) 0.2513(11) 0.4055(9) 0.079(8) Uiso 1 calc R
C5 C 0.7952(11) 0.2447(10) 0.2904(9) 0.096(4) Uani 1 d .
H5 H 0.7654(11) 0.1807(10) 0.2721(9) 0.079(8) Uiso 1 calc R
C6 C 0.8292(9) 0.3182(10) 0.2485(7) 0.077(3) Uani 1 d .
H6 H 0.8278(9) 0.3111(10) 0.1973(7) 0.079(8) Uiso 1 calc R
C7 C 0.8660(9) 0.4049(10) 0.2969(9) 0.087(4) Uani 1 d .
H7 H 0.8919(9) 0.4658(10) 0.2836(9) 0.079(8) Uiso 1 calc R
P P 0.6044(2) 0.4604(2) 0.19754(14) 0.0493(7) Uani 1 d .
C11 C 0.5440(8) 0.3669(7) 0.1240(5) 0.048(2) Uani 1 d .
C12 C 0.5942(9) 0.2744(8) 0.1099(5) 0.060(3) Uani 1 d .
H12 H 0.6588(9) 0.2619(8) 0.1381(5) 0.079(8) Uiso 1 calc R
C13 C 0.5511(10) 0.1991(9) 0.0547(6) 0.074(3) Uani 1 d .
H13 H 0.5859(10) 0.1370(9) 0.0463(6) 0.079(8) Uiso 1 calc R
C14 C 0.4561(12) 0.2183(13) 0.0127(7) 0.109(5) Uani 1 d .
H14 H 0.4271(12) 0.1706(13) -0.0259(7) 0.079(8) Uiso 1 calc R
C15 C 0.4069(11) 0.3053(14) 0.0281(7) 0.114(5) Uani 1 d .
H15 H 0.3409(11) 0.3156(14) 0.0010(7) 0.079(8) Uiso 1 calc R
C16 C 0.4469(9) 0.3831(10) 0.0824(6) 0.080(4) Uani 1 d .
H16 H 0.4097(9) 0.4439(10) 0.0903(6) 0.079(8) Uiso 1 calc R
C21 C 0.7060(9) 0.5274(9) 0.1567(7) 0.065(3) Uani 1 d .
C22 C 0.7439(12) 0.6216(11) 0.1869(7) 0.104(5) Uani 1 d .
H22 H 0.7140(12) 0.6549(11) 0.2273(7) 0.079(8) Uiso 1 calc R
C23 C 0.8274(16) 0.6683(16) 0.1576(11) 0.144(9) Uani 1 d .
H23 H 0.8565(16) 0.7303(16) 0.1810(11) 0.079(8) Uiso 1 calc R
C24 C 0.8660(14) 0.6260(17) 0.0968(16) 0.160(11) Uani 1 d .
H24 H 0.9178(14) 0.6604(17) 0.0756(16) 0.079(8) Uiso 1 calc R
C25 C 0.8307(15) 0.5355(14) 0.0671(12) 0.168(10) Uani 1 d .
H25 H 0.8613(15) 0.5029(14) 0.0268(12) 0.079(8) Uiso 1 calc R
C26 C 0.7462(12) 0.4872(10) 0.0963(9) 0.104(5) Uani 1 d .
H26 H 0.7179(12) 0.4252(10) 0.0722(9) 0.079(8) Uiso 1 calc R
C31 C 0.4996(8) 0.5536(7) 0.2100(6) 0.058(3) Uani 1 d .
C32 C 0.4360(10) 0.5521(8) 0.2648(7) 0.076(3) Uani 1 d .
H32 H 0.4500(10) 0.5067(8) 0.2999(7) 0.079(8) Uiso 1 calc R
C33 C 0.3483(11) 0.6194(11) 0.2687(9) 0.103(5) Uani 1 d .
H33 H 0.3031(11) 0.6176(11) 0.3058(9) 0.079(8) Uiso 1 calc R
C34 C 0.3304(14) 0.6865(11) 0.2185(11) 0.111(6) Uani 1 d .
H34 H 0.2745(14) 0.7331(11) 0.2226(11) 0.079(8) Uiso 1 calc R
C35 C 0.3903(14) 0.6873(11) 0.1638(10) 0.112(5) Uani 1 d .
H35 H 0.3746(14) 0.7321(11) 0.1284(10) 0.079(8) Uiso 1 calc R
C36 C 0.4769(9) 0.6217(9) 0.1588(7) 0.081(4) Uani 1 d .
H36 H 0.5201(9) 0.6236(9) 0.1205(7) 0.079(8) Uiso 1 calc R
B B 0.1432(9) 0.0066(8) 0.2652(6) 0.047(3) Uani 1 d .
C41 C 0.1451(7) 0.1310(6) 0.2773(5) 0.039(2) Uani 1 d .
C42 C 0.1370(7) 0.1903(6) 0.2186(5) 0.047(2) Uani 1 d .
H42 H 0.1241(7) 0.1578(6) 0.1706(5) 0.029(6) Uiso 1 calc R
C43 C 0.1474(8) 0.2958(7) 0.2294(5) 0.053(3) Uani 1 d .
C44 C 0.1645(8) 0.3470(7) 0.2986(5) 0.062(3) Uani 1 d .
H44 H 0.1702(8) 0.4180(7) 0.3059(5) 0.029(6) Uiso 1 calc R
C45 C 0.1732(8) 0.2900(8) 0.3574(5) 0.058(3) Uani 1 d .
C46 C 0.1645(8) 0.1857(7) 0.3464(5) 0.053(3) Uani 1 d .
H46 H 0.1722(8) 0.1498(7) 0.3875(5) 0.029(6) Uiso 1 calc R
C431 C 0.1399(13) 0.3558(10) 0.1650(8) 0.086(4) Uani 1 d .
F431 F 0.1452(9) 0.3038(6) 0.1010(4) 0.136(4) Uani 1 d .
F432 F 0.2100(9) 0.4284(7) 0.1696(4) 0.168(5) Uani 1 d .
F433 F 0.0444(9) 0.3974(9) 0.1525(6) 0.175(5) Uani 1 d .
C451 C 0.1992(19) 0.3419(11) 0.4338(9) 0.115(6) Uani 1 d .
F451 F 0.2189(16) 0.2907(8) 0.4839(5) 0.227(8) Uani 1 d .
F452 F 0.1238(13) 0.3917(20) 0.4549(8) 0.322(14) Uani 1 d .
F453 F 0.2695(17) 0.4061(14) 0.4436(6) 0.281(11) Uani 1 d .
C51 C 0.2702(8) -0.0279(6) 0.2842(5) 0.045(2) Uani 1 d .
C52 C 0.3075(8) -0.0671(7) 0.3494(5) 0.047(2) Uani 1 d .
H52 H 0.2591(8) -0.0720(7) 0.3841(5) 0.029(6) Uiso 1 calc R
C53 C 0.4107(9) -0.0990(7) 0.3655(6) 0.058(3) Uani 1 d .
C54 C 0.4847(8) -0.0911(8) 0.3173(6) 0.064(3) Uani 1 d .
H54 H 0.5554(8) -0.1126(8) 0.3280(6) 0.029(6) Uiso 1 calc R
C55 C 0.4534(8) -0.0505(8) 0.2518(6) 0.057(3) Uani 1 d .
C56 C 0.3492(8) -0.0185(7) 0.2371(5) 0.047(2) Uani 1 d .
H56 H 0.3304(8) 0.0109(7) 0.1937(5) 0.029(6) Uiso 1 calc R
C531 C 0.4438(12) -0.1478(12) 0.4338(8) 0.083(4) Uani 1 d .
F531 F 0.4030(14) -0.2312(9) 0.4356(6) 0.239(8) Uani 1 d .
F532 F 0.5402(8) -0.1525(11) 0.4549(6) 0.203(6) Uani 1 d .
F533 F 0.4081(10) -0.1015(10) 0.4911(5) 0.191(6) Uani 1 d .
C551 C 0.5367(11) -0.0425(10) 0.1982(8) 0.077(3) Uani 1 d .
F551 F 0.4971(7) -0.0185(9) 0.1356(5) 0.153(4) Uani 1 d .
F552 F 0.5851(8) -0.1279(6) 0.1850(6) 0.151(4) Uani 1 d .
F553 F 0.6116(7) 0.0252(7) 0.2222(5) 0.142(4) Uani 1 d .
C61 C 0.0909(7) -0.0390(7) 0.1816(5) 0.043(2) Uani 1 d .
C62 C -0.0157(7) -0.0117(7) 0.1574(5) 0.045(2) Uani 1 d .
H62 H -0.0503(7) 0.0363(7) 0.1877(5) 0.029(6) Uiso 1 calc R
C63 C -0.0703(8) -0.0517(8) 0.0924(6) 0.054(3) Uani 1 d .
C64 C -0.0222(9) -0.1235(8) 0.0458(5) 0.063(3) Uani 1 d .
H64 H -0.0592(9) -0.1515(8) 0.0011(5) 0.029(6) Uiso 1 calc R
C65 C 0.0817(9) -0.1527(8) 0.0672(6) 0.061(3) Uani 1 d .
C66 C 0.1352(8) -0.1109(7) 0.1329(5) 0.052(3) Uani 1 d .
H66 H 0.2055(8) -0.1321(7) 0.1457(5) 0.029(6) Uiso 1 calc R
C631 C -0.1854(12) -0.0278(11) 0.0729(7) 0.084(4) Uani 1 d .
F631 F -0.2130(7) 0.0596(8) 0.1057(6) 0.160(4) Uani 1 d .
F632 F -0.2524(6) -0.0948(8) 0.0920(5) 0.131(3) Uani 1 d .
F633 F -0.2129(6) -0.0234(7) 0.0029(4) 0.126(3) Uani 1 d .
C651 C 0.1323(13) -0.2316(11) 0.0185(8) 0.095(4) Uani 1 d .
F651 F 0.1152(10) -0.3212(7) 0.0351(8) 0.221(7) Uani 1 d .
F652 F 0.0993(8) -0.2332(9) -0.0522(5) 0.172(5) Uani 1 d .
F653 F 0.2385(7) -0.2217(6) 0.0226(4) 0.111(3) Uani 1 d .
C71 C 0.0651(7) -0.0472(7) 0.3177(5) 0.043(2) Uani 1 d .
C72 C -0.0145(8) -0.0001(7) 0.3544(5) 0.048(2) Uani 1 d .
H72 H -0.0238(8) 0.0700(7) 0.3536(5) 0.029(6) Uiso 1 calc R
C73 C -0.0827(8) -0.0538(7) 0.3930(5) 0.048(2) Uani 1 d .
C74 C -0.0709(8) -0.1552(8) 0.3957(6) 0.060(3) Uani 1 d .
H74 H -0.1160(8) -0.1906(8) 0.4216(6) 0.029(6) Uiso 1 calc R
C75 C 0.0078(8) -0.2054(7) 0.3600(6) 0.049(3) Uani 1 d .
C76 C 0.0734(8) -0.1518(7) 0.3216(5) 0.048(2) Uani 1 d .
H76 H 0.1259(8) -0.1874(7) 0.2971(5) 0.029(6) Uiso 1 calc R
C731 C -0.1692(10) 0.0030(9) 0.4303(7) 0.069(3) Uani 1 d .
F731 F -0.1362(6) 0.0897(6) 0.4701(4) 0.105(2) Uani 1 d .
F732 F -0.2145(7) -0.0504(6) 0.4758(5) 0.144(4) Uani 1 d .
F733 F -0.2482(6) 0.0321(6) 0.3839(4) 0.111(3) Uani 1 d .
C751 C 0.0266(13) -0.3150(9) 0.3658(9) 0.082(4) Uani 1 d .
F751 F 0.0588(9) -0.3655(6) 0.3097(6) 0.165(5) Uani 1 d .
F752 F -0.0559(8) -0.3665(5) 0.3790(6) 0.153(4) Uani 1 d .
F753 F 0.0990(11) -0.3318(6) 0.4173(7) 0.199(6) Uani 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
F F 0.0171 0.0103 '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'
C C 0.0033 0.0016 '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'
H H 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_publ_flag
C2 Mo C1 73.5(5) y
C2 Mo C3 94.8(6) ?
C1 Mo C3 90.9(5) ?
C2 Mo C7 128.5(6) ?
C1 Mo C7 89.3(5) ?
C3 Mo C7 36.0(4) ?
C2 Mo C4 90.5(6) ?
C1 Mo C4 123.1(5) ?
C3 Mo C4 35.3(4) ?
C7 Mo C4 58.8(5) ?
C2 Mo C5 118.8(6) ?
C1 Mo C5 146.3(5) ?
C3 Mo C5 58.4(5) ?
C7 Mo C5 58.0(5) ?
C4 Mo C5 34.9(4) ?
C2 Mo C6 147.9(5) ?
C1 Mo C6 120.0(5) ?
C3 Mo C6 58.3(5) ?
C7 Mo C6 34.9(4) ?
C4 Mo C6 57.5(5) ?
C5 Mo C6 33.9(4) ?
C2 Mo P 122.4(4) y
C1 Mo P 77.1(3) y
C3 Mo P 134.2(5) ?
C7 Mo P 99.0(4) ?
C4 Mo P 146.5(4) ?
C5 Mo P 113.2(4) ?
C6 Mo P 89.7(3) ?
C2 Mo I 79.2(4) y
C1 Mo I 125.0(3) y
C3 Mo I 138.8(4) ?
C7 Mo I 143.2(3) ?
C4 Mo I 103.6(4) ?
C5 Mo I 88.7(3) ?
C6 Mo I 108.5(3) ?
P Mo I 78.85(7) y
C8 I Mo 105.7(4) y
O1 C1 Mo 176.4(10) y
O2 C2 Mo 175.1(14) y
C4 C3 C7 108.6(13) ?
C4 C3 Mo 75.1(8) ?
C7 C3 Mo 73.8(7) ?
C4 C3 H3 125.7(10) ?
C7 C3 H3 125.7(8) ?
Mo C3 H3 117.4(4) ?
C3 C4 C5 108.1(13) ?
C3 C4 Mo 69.6(7) ?
C5 C4 Mo 75.4(8) ?
C3 C4 H4 126.0(10) ?
C5 C4 H4 126.0(9) ?
Mo C4 H4 120.8(4) ?
C6 C5 C4 107.7(12) ?
C6 C5 Mo 73.2(7) ?
C4 C5 Mo 69.8(8) ?
C6 C5 H5 126.2(8) ?
C4 C5 H5 126.2(9) ?
Mo C5 H5 122.6(3) ?
C5 C6 C7 108.2(12) ?
C5 C6 Mo 72.9(8) ?
C7 C6 Mo 68.6(7) ?
C5 C6 H6 125.9(8) ?
C7 C6 H6 125.9(9) ?
Mo C6 H6 124.2(3) ?
C3 C7 C6 107.4(12) ?
C3 C7 Mo 70.3(7) ?
C6 C7 Mo 76.5(7) ?
C3 C7 H7 126.3(8) ?
C6 C7 H7 126.3(9) ?
Mo C7 H7 118.9(3) ?
C31 P C21 104.0(5) ?
C31 P C11 104.0(5) ?
C21 P C11 105.2(5) ?
C31 P Mo 115.4(4) ?
C21 P Mo 110.5(4) ?
C11 P Mo 116.5(3) ?
C12 C11 C16 118.0(10) ?
C12 C11 P 119.3(8) ?
C16 C11 P 122.6(8) ?
C11 C12 C13 121.9(10) ?
C11 C12 H12 119.0(6) ?
C13 C12 H12 119.0(7) ?
C14 C13 C12 118.8(12) ?
C14 C13 H13 120.6(8) ?
C12 C13 H13 120.6(7) ?
C15 C14 C13 118.8(12) ?
C15 C14 H14 120.6(8) ?
C13 C14 H14 120.6(8) ?
C14 C15 C16 124.5(13) ?
C14 C15 H15 117.7(8) ?
C16 C15 H15 117.7(8) ?
C11 C16 C15 117.8(12) ?
C11 C16 H16 121.1(6) ?
C15 C16 H16 121.1(8) ?
C26 C21 C22 117.1(12) ?
C26 C21 P 121.6(10) ?
C22 C21 P 121.3(11) ?
C21 C22 C23 120.1(16) ?
C21 C22 H22 119.9(8) ?
C23 C22 H22 119.9(12) ?
C24 C23 C22 121.1(19) ?
C24 C23 H23 119.4(13) ?
C22 C23 H23 119.4(12) ?
C25 C24 C23 119.3(19) ?
C25 C24 H24 120.3(13) ?
C23 C24 H24 120.3(13) ?
C24 C25 C26 119.9(19) ?
C24 C25 H25 120.0(13) ?
C26 C25 H25 120.0(11) ?
C21 C26 C25 121.9(15) ?
C21 C26 H26 119.0(8) ?
C25 C26 H26 119.0(12) ?
C32 C31 C36 118.7(11) ?
C32 C31 P 121.2(9) ?
C36 C31 P 119.8(10) ?
C31 C32 C33 119.9(12) ?
C31 C32 H32 120.1(7) ?
C33 C32 H32 120.1(9) ?
C34 C33 C32 119.5(14) ?
C34 C33 H33 120.2(10) ?
C32 C33 H33 120.2(9) ?
C35 C34 C33 121.2(16) ?
C35 C34 H34 119.4(11) ?
C33 C34 H34 119.4(10) ?
C34 C35 C36 120.1(16) ?
C34 C35 H35 119.9(11) ?
C36 C35 H35 119.9(10) ?
C31 C36 C35 120.5(13) ?
C31 C36 H36 119.8(8) ?
C35 C36 H36 119.8(10) ?
C41 B C61 112.3(8) ?
C41 B C71 114.3(8) ?
C61 B C71 102.2(7) ?
C41 B C51 105.7(7) ?
C61 B C51 112.7(8) ?
C71 B C51 109.8(8) ?
C46 C41 C42 114.8(8) ?
C46 C41 B 122.4(8) ?
C42 C41 B 122.6(8) ?
C43 C42 C41 122.2(9) ?
C43 C42 H42 118.9(6) ?
C41 C42 H42 118.9(5) ?
C44 C43 C42 121.1(9) ?
C44 C43 C431 118.5(9) ?
C42 C43 C431 120.4(10) ?
C43 C44 C45 117.7(9) ?
C43 C44 H44 121.2(6) ?
C45 C44 H44 121.2(5) ?
C46 C45 C44 120.9(9) ?
C46 C45 C451 119.3(10) ?
C44 C45 C451 119.7(10) ?
C45 C46 C41 123.3(9) ?
C45 C46 H46 118.4(6) ?
C41 C46 H46 118.4(5) ?
F432 C431 F431 105.6(13) ?
F432 C431 F433 106.4(12) ?
F431 C431 F433 99.5(11) ?
F432 C431 C43 115.1(11) ?
F431 C431 C43 116.0(10) ?
F433 C431 C43 112.6(13) ?
F453 C451 F451 104.3(21) ?
F453 C451 F452 100.4(16) ?
F451 C451 F452 100.6(17) ?
F453 C451 C45 117.3(14) ?
F451 C451 C45 119.1(12) ?
F452 C451 C45 112.2(19) ?
C52 C51 C56 114.2(9) ?
C52 C51 B 122.7(8) ?
C56 C51 B 123.0(8) ?
C53 C52 C51 123.9(9) ?
C53 C52 H52 118.0(6) ?
C51 C52 H52 118.0(6) ?
C54 C53 C52 120.1(10) ?
C54 C53 C531 118.4(11) ?
C52 C53 C531 121.4(11) ?
C53 C54 C55 118.9(10) ?
C53 C54 H54 120.5(7) ?
C55 C54 H54 120.5(6) ?
C56 C55 C54 119.9(9) ?
C56 C55 C551 121.7(11) ?
C54 C55 C551 118.4(11) ?
C55 C56 C51 122.9(9) ?
C55 C56 H56 118.6(6) ?
C51 C56 H56 118.6(6) ?
F531 C531 F532 108.1(15) ?
F531 C531 F533 98.1(14) ?
F532 C531 F533 101.3(14) ?
F531 C531 C53 115.0(13) ?
F532 C531 C53 118.6(12) ?
F533 C531 C53 113.0(12) ?
F551 C551 F552 105.9(12) ?
F551 C551 F553 105.5(11) ?
F552 C551 F553 106.4(12) ?
F551 C551 C55 113.8(11) ?
F552 C551 C55 111.5(11) ?
F553 C551 C55 113.1(11) ?
C66 C61 C62 113.9(8) ?
C66 C61 B 127.4(9) ?
C62 C61 B 118.3(8) ?
C63 C62 C61 123.4(9) ?
C63 C62 H62 118.3(6) ?
C61 C62 H62 118.3(5) ?
C62 C63 C64 120.3(10) ?
C62 C63 C631 121.2(10) ?
C64 C63 C631 118.3(10) ?
C65 C64 C63 118.3(9) ?
C65 C64 H64 120.8(6) ?
C63 C64 H64 120.8(6) ?
C66 C65 C64 120.2(10) ?
C66 C65 C651 121.2(11) ?
C64 C65 C651 118.5(11) ?
C65 C66 C61 123.8(10) ?
C65 C66 H66 118.1(6) ?
C61 C66 H66 118.1(6) ?
F633 C631 F631 105.4(12) ?
F633 C631 F632 105.4(11) ?
F631 C631 F632 104.6(13) ?
F633 C631 C63 114.6(12) ?
F631 C631 C63 112.9(11) ?
F632 C631 C63 113.1(11) ?
F651 C651 F652 106.5(12) ?
F651 C651 F653 105.4(14) ?
F652 C651 F653 104.4(12) ?
F651 C651 C65 111.6(13) ?
F652 C651 C65 114.8(14) ?
F653 C651 C65 113.4(11) ?
C72 C71 C76 115.2(8) ?
C72 C71 B 126.1(8) ?
C76 C71 B 118.5(9) ?
C71 C72 C73 122.2(8) ?
C71 C72 H72 118.9(5) ?
C73 C72 H72 118.9(6) ?
C74 C73 C72 120.4(9) ?
C74 C73 C731 120.7(9) ?
C72 C73 C731 118.9(9) ?
C73 C74 C75 119.5(9) ?
C73 C74 H74 120.3(6) ?
C75 C74 H74 120.3(6) ?
C74 C75 C76 119.5(9) ?
C74 C75 C751 120.5(10) ?
C76 C75 C751 119.9(10) ?
C75 C76 C71 123.3(9) ?
C75 C76 H76 118.4(6) ?
C71 C76 H76 118.4(6) ?
F733 C731 F732 106.5(10) ?
F733 C731 F731 102.9(10) ?
F732 C731 F731 105.5(11) ?
F733 C731 C73 113.4(10) ?
F732 C731 C73 113.2(10) ?
F731 C731 C73 114.4(10) ?
F751 C751 F753 102.9(14) ?
F751 C751 F752 104.1(12) ?
F753 C751 F752 103.5(12) ?
F751 C751 C75 115.6(11) ?
F753 C751 C75 113.8(12) ?
F752 C751 C75 115.4(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo C2 1.96(2) y
Mo C1 1.967(11) y
Mo C3 2.243(11) ?
Mo C7 2.288(12) ?
Mo C4 2.313(12) ?
Mo C5 2.385(13) ?
Mo C6 2.389(12) ?
Mo P 2.522(3) y
Mo I 2.8592(13) y
I C8 2.149(11) y
C1 O1 1.130(11) y
C2 O2 1.147(15) y
C3 C4 1.38(2) ?
C3 C7 1.40(2) ?
C3 H3 0.93 ?
C4 C5 1.41(2) ?
C4 H4 0.93 ?
C5 C6 1.39(2) ?
C5 H5 0.93 ?
C6 C7 1.41(2) ?
C6 H6 0.93 ?
C7 H7 0.93 ?
P C31 1.805(10) ?
P C21 1.812(11) ?
P C11 1.813(9) ?
C11 C12 1.379(13) ?
C11 C16 1.384(13) ?
C12 C13 1.394(13) ?
C12 H12 0.93 ?
C13 C14 1.38(2) ?
C13 H13 0.93 ?
C14 C15 1.31(2) ?
C14 H14 0.93 ?
C15 C16 1.39(2) ?
C15 H15 0.93 ?
C16 H16 0.93 ?
C21 C26 1.32(2) ?
C21 C22 1.36(2) ?
C22 C23 1.39(2) ?
C22 H22 0.93 ?
C23 C24 1.33(3) ?
C23 H23 0.93 ?
C24 C25 1.30(3) ?
C24 H24 0.93 ?
C25 C26 1.41(2) ?
C25 H25 0.93 ?
C26 H26 0.93 ?
C31 C32 1.346(14) ?
C31 C36 1.376(14) ?
C32 C33 1.41(2) ?
C32 H32 0.93 ?
C33 C34 1.35(2) ?
C33 H33 0.93 ?
C34 C35 1.31(2) ?
C34 H34 0.93 ?
C35 C36 1.38(2) ?
C35 H35 0.93 ?
C36 H36 0.93 ?
B C41 1.625(13) ?
B C61 1.643(14) ?
B C71 1.650(13) ?
B C51 1.653(14) ?
C41 C46 1.379(11) ?
C41 C42 1.393(11) ?
C42 C43 1.382(12) ?
C42 H42 0.93 ?
C43 C44 1.361(12) ?
C43 C431 1.487(14) ?
C44 C45 1.375(13) ?
C44 H44 0.93 ?
C45 C46 1.366(12) ?
C45 C451 1.49(2) ?
C46 H46 0.93 ?
C431 F432 1.280(14) ?
C431 F431 1.297(14) ?
C431 F433 1.31(2) ?
C451 F453 1.20(2) ?
C451 F451 1.20(2) ?
C451 F452 1.22(2) ?
C51 C52 1.387(12) ?
C51 C56 1.390(12) ?
C52 C53 1.361(13) ?
C52 H52 0.93 ?
C53 C54 1.354(13) ?
C53 C531 1.489(15) ?
C54 C55 1.385(14) ?
C54 H54 0.93 ?
C55 C56 1.370(13) ?
C55 C551 1.514(15) ?
C56 H56 0.93 ?
C531 F531 1.212(15) ?
C531 F532 1.221(14) ?
C531 F533 1.276(15) ?
C551 F551 1.272(14) ?
C551 F552 1.286(13) ?
C551 F553 1.292(13) ?
C61 C66 1.382(12) ?
C61 C62 1.409(12) ?
C62 C63 1.354(12) ?
C62 H62 0.93 ?
C63 C64 1.382(13) ?
C63 C631 1.48(2) ?
C64 C65 1.375(14) ?
C64 H64 0.93 ?
C65 C66 1.366(13) ?
C65 C651 1.48(2) ?
C66 H66 0.93 ?
C631 F633 1.298(13) ?
C631 F631 1.301(14) ?
C631 F632 1.313(14) ?
C651 F651 1.27(2) ?
C651 F652 1.31(2) ?
C651 F653 1.319(14) ?
C71 C72 1.368(12) ?
C71 C76 1.389(12) ?
C72 C73 1.400(12) ?
C72 H72 0.93 ?
C73 C74 1.348(13) ?
C73 C731 1.493(14) ?
C74 C75 1.365(13) ?
C74 H74 0.93 ?
C75 C76 1.376(12) ?
C75 C751 1.473(14) ?
C76 H76 0.93 ?
C731 F733 1.313(12) ?
C731 F732 1.318(12) ?
C731 F731 1.319(12) ?
C751 F751 1.262(14) ?
C751 F753 1.269(15) ?
C751 F752 1.287(14) ?
