#------------------------------------------------------------------------------
#$Date: 2021-08-11 05:15:44 +0300 (Wed, 11 Aug 2021) $
#$Revision: 268023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243896.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243896
loop_
_publ_author_name
'Whited, Matthew T.'
'Ball, Margaret A.'
'Block, Alison'
'Brewster, Benjamin A.'
'Ferrer, LouLou'
'Jin-Lee, Helen J.'
'King, Colby J.'
'North, Jamie D.'
'Shelton, Inger L.'
'Wilson, David G.'
_publ_section_title
;
 Crystal structures of phosphine-supported
 (η⁵-cyclopentadienyl)molybdenum(II) propionyl complexes
;
_journal_coeditor_code           JQ2008
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989021008008
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Mo (C5 H5) (C3 H5 O) (C18 H12 F3 P) (C O)2]'
_chemical_formula_moiety         'C28 H22 F3 Mo O3 P'
_chemical_formula_sum            'C28 H22 F3 Mo O3 P'
_chemical_formula_weight         590.36
_chemical_name_common            CpMo(CO)2(P(4-FPh)3(COEt)
_chemical_name_systematic
Dicarbonyl(η⁵-cyclopentadienyl)propionyl[tris(4-fluorophenyl)phosphane-κP]molybdenum(II)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.256(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.7991(4)
_cell_length_b                   18.6907(8)
_cell_length_c                   22.4744(8)
_cell_measurement_reflns_used    9718
_cell_measurement_temperature    170.(2)
_cell_measurement_theta_max      30.5150
_cell_measurement_theta_min      2.3352
_cell_volume                     4916.7(3)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
BIS (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae et al.,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed--χ Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST ECO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Curved Graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73758
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.33
_diffrn_source                   'sealed tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Krause et al., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0211P)²+4.4865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0633
_reflns_number_gt                8547
_reflns_number_total             10047
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jq2008sup1.cif
_cod_data_source_block           2
_cod_database_code               2243896
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.68359(2) 0.16744(2) 0.31097(2) 0.01937(5) Uani d 1 . .
P P1 0.50728(5) 0.18602(3) 0.35791(3) 0.01993(12) Uani d 1 . .
F F1 0.54908(16) 0.08511(12) 0.61078(7) 0.0637(6) Uani d 1 . .
F F2 0.08121(14) 0.03649(10) 0.25717(8) 0.0533(5) Uani d 1 . .
F F3 0.36509(14) 0.49064(7) 0.35239(8) 0.0441(4) Uani d 1 . .
O O1 0.51071(16) 0.18266(10) 0.19490(8) 0.0399(5) Uani d 1 . .
O O2 0.74633(16) 0.31199(10) 0.37628(8) 0.0361(4) Uani d 1 . .
O O3 0.88132(15) 0.22239(10) 0.24695(8) 0.0333(4) Uani d 1 . .
C C1 0.5734(2) 0.18193(12) 0.23876(11) 0.0256(5) Uani d 1 . .
C C2 0.71837(19) 0.25955(13) 0.35133(10) 0.0243(5) Uani d 1 . .
C C3 0.7827(2) 0.23663(13) 0.25283(10) 0.0248(5) Uani d 1 . .
C C4 0.7294(2) 0.30324(14) 0.22084(12) 0.0346(6) Uani d 1 . .
H H4A 0.66605 0.28786 0.190403 0.041 Uiso calc 1 . .
H H4B 0.696117 0.333204 0.250547 0.041 Uiso calc 1 . .
C C5 0.8111(3) 0.34882(15) 0.19021(13) 0.0409(7) Uani d 1 . .
H H5A 0.84251 0.32037 0.159538 0.061 Uiso calc 1 . .
H H5B 0.873425 0.365392 0.219977 0.061 Uiso calc 1 . .
H H5C 0.77008 0.3902 0.171316 0.061 Uiso calc 1 . .
C C6 0.6987(3) 0.04365(14) 0.29401(13) 0.0414(7) Uani d 1 . .
H H6 0.647429 0.014715 0.264404 0.05 Uiso calc 1 . .
C C7 0.6872(2) 0.05233(13) 0.35502(13) 0.0345(6) Uani d 1 . .
H H7 0.625273 0.031156 0.376022 0.041 Uiso calc 1 . .
C C8 0.7818(2) 0.09086(14) 0.38260(12) 0.0345(6) Uani d 1 . .
H H8 0.799791 0.100797 0.426502 0.041 Uiso calc 1 . .
C C9 0.8523(2) 0.10673(15) 0.33829(12) 0.0368(6) Uani d 1 . .
H H9 0.930101 0.128742 0.345501 0.044 Uiso calc 1 . .
C C10 0.8008(3) 0.07731(15) 0.28325(13) 0.0421(7) Uani d 1 . .
H H10 0.835835 0.075189 0.245032 0.05 Uiso calc 1 . .
C C11 0.5180(2) 0.15457(12) 0.43586(10) 0.0236(5) Uani d 1 . .
C C12 0.6089(2) 0.17724(15) 0.47718(12) 0.0350(6) Uani d 1 . .
H H12 0.664562 0.208646 0.464597 0.042 Uiso calc 1 . .
C C13 0.6194(2) 0.15470(18) 0.53629(12) 0.0435(7) Uani d 1 . .
H H13 0.680534 0.171027 0.564616 0.052 Uiso calc 1 . .
C C14 0.5390(2) 0.10810(17) 0.55288(12) 0.0408(7) Uani d 1 . .
C C15 0.4497(2) 0.08329(14) 0.51394(12) 0.0354(6) Uani d 1 . .
H H15 0.395996 0.050678 0.526812 0.043 Uiso calc 1 . .
C C16 0.4392(2) 0.10706(13) 0.45480(11) 0.0278(5) Uani d 1 . .
H H16 0.377406 0.090595 0.426987 0.033 Uiso calc 1 . .
C C17 0.3749(2) 0.14313(12) 0.32379(10) 0.0238(5) Uani d 1 . .
C C18 0.3798(2) 0.07402(13) 0.30120(11) 0.0312(6) Uani d 1 . .
H H18 0.451868 0.051639 0.300493 0.037 Uiso calc 1 . .
C C19 0.2808(2) 0.03741(15) 0.27971(12) 0.0363(6) Uani d 1 . .
H H19 0.284022 -0.010424 0.265731 0.044 Uiso calc 1 . .
C C20 0.1781(2) 0.07191(16) 0.27914(12) 0.0360(6) Uani d 1 . .
C C21 0.1688(2) 0.14034(15) 0.29969(11) 0.0321(6) Uani d 1 . .
H H21 0.096469 0.163162 0.297831 0.039 Uiso calc 1 . .
C C22 0.2682(2) 0.17545(13) 0.32338(11) 0.0275(5) Uani d 1 . .
H H22 0.263447 0.222164 0.33953 0.033 Uiso calc 1 . .
C C23 0.46301(18) 0.27942(12) 0.36021(10) 0.0212(5) Uani d 1 . .
C C24 0.4234(2) 0.31163(12) 0.30539(11) 0.0270(5) Uani d 1 . .
H H24 0.421085 0.284722 0.269401 0.032 Uiso calc 1 . .
C C25 0.3877(2) 0.38197(13) 0.30282(12) 0.0318(6) Uani d 1 . .
H H25 0.358032 0.403262 0.265723 0.038 Uiso calc 1 . .
C C26 0.3961(2) 0.42019(12) 0.35498(13) 0.0308(6) Uani d 1 . .
C C27 0.4348(2) 0.39122(13) 0.40983(12) 0.0306(6) Uani d 1 . .
H H27 0.439161 0.419233 0.445318 0.037 Uiso calc 1 . .
C C28 0.4673(2) 0.31977(13) 0.41208(11) 0.0255(5) Uani d 1 . .
H H28 0.492908 0.298322 0.449712 0.031 Uiso calc 1 . .
Mo Mo2 0.13778(2) 0.20503(2) 0.57103(2) 0.01918(5) Uani d 1 . .
P P2 0.07626(5) 0.32692(3) 0.53987(3) 0.01888(12) Uani d 1 . .
F F4 -0.41095(12) 0.38483(9) 0.56536(7) 0.0443(4) Uani d 1 . .
F F5 0.36489(13) 0.55112(8) 0.67019(7) 0.0405(4) Uani d 1 . .
F F6 0.08738(15) 0.40659(9) 0.28469(7) 0.0483(4) Uani d 1 . .
O O4 -0.11576(15) 0.17823(10) 0.51826(9) 0.0389(4) Uani d 1 . .
O O5 0.28370(16) 0.23246(10) 0.46697(9) 0.0408(5) Uani d 1 . .
O O6 0.1843(2) 0.04766(10) 0.54648(9) 0.0584(6) Uani d 1 . .
C C29 -0.0209(2) 0.18824(12) 0.53604(11) 0.0250(5) Uani d 1 . .
C C30 0.2268(2) 0.22200(12) 0.50419(11) 0.0261(5) Uani d 1 . .
C C31 0.1403(2) 0.09868(12) 0.52100(11) 0.0265(5) Uani d 1 . .
C C32 0.0920(3) 0.08959(15) 0.45594(12) 0.0392(7) Uani d 1 . .
H H32A 0.008542 0.097943 0.452191 0.047 Uiso calc 1 . .
H H32B 0.125178 0.127064 0.43224 0.047 Uiso calc 1 . .
C C33 0.1125(3) 0.01792(15) 0.42855(13) 0.0441(7) Uani d 1 . .
H H33A 0.073311 0.016208 0.387439 0.066 Uiso calc 1 . .
H H33B 0.082777 -0.02003 0.452393 0.066 Uiso calc 1 . .
H H33C 0.194657 0.010948 0.428005 0.066 Uiso calc 1 . .
C C34 0.2910(2) 0.21959(17) 0.64802(12) 0.0412(7) Uani d 1 . .
H H34 0.365723 0.243055 0.64373 0.049 Uiso calc 1 . .
C C35 0.1968(3) 0.25274(16) 0.66799(11) 0.0433(7) Uani d 1 . .
H H35 0.192359 0.30424 0.679536 0.052 Uiso calc 1 . .
C C36 0.1135(3) 0.20086(17) 0.67425(11) 0.0408(7) Uani d 1 . .
H H36 0.040367 0.208562 0.691483 0.049 Uiso calc 1 . .
C C37 0.1563(2) 0.13425(15) 0.65645(11) 0.0373(6) Uani d 1 . .
H H37 0.120101 0.086396 0.660455 0.045 Uiso calc 1 . .
C C38 0.2670(2) 0.14677(15) 0.64067(11) 0.0358(6) Uani d 1 . .
H H38 0.322423 0.109088 0.631453 0.043 Uiso calc 1 . .
C C39 -0.07161(19) 0.35126(12) 0.54894(10) 0.0202(5) Uani d 1 . .
C C40 -0.1144(2) 0.33622(13) 0.60274(11) 0.0293(5) Uani d 1 . .
H H40 -0.064987 0.31691 0.63546 0.035 Uiso calc 1 . .
C C41 -0.2281(2) 0.34908(14) 0.60907(11) 0.0314(6) Uani d 1 . .
H H41 -0.256614 0.339932 0.646011 0.038 Uiso calc 1 . .
C C42 -0.2982(2) 0.37531(13) 0.56070(12) 0.0290(5) Uani d 1 . .
C C43 -0.2598(2) 0.39207(14) 0.50748(11) 0.0314(6) Uani d 1 . .
H H43 -0.309978 0.411534 0.475153 0.038 Uiso calc 1 . .
C C44 -0.1453(2) 0.37987(13) 0.50190(11) 0.0264(5) Uani d 1 . .
H H44 -0.11709 0.391315 0.465296 0.032 Uiso calc 1 . .
C C45 0.16211(19) 0.39779(12) 0.57976(10) 0.0221(5) Uani d 1 . .
C C46 0.1136(2) 0.45612(12) 0.60505(10) 0.0243(5) Uani d 1 . .
H H46 0.032784 0.460151 0.601914 0.029 Uiso calc 1 . .
C C47 0.1819(2) 0.50884(13) 0.63496(11) 0.0279(5) Uani d 1 . .
H H47 0.148881 0.548962 0.652204 0.034 Uiso calc 1 . .
C C48 0.2979(2) 0.50132(13) 0.63887(11) 0.0285(5) Uani d 1 . .
C C49 0.3500(2) 0.44497(13) 0.61377(11) 0.0298(6) Uani d 1 . .
H H49 0.430847 0.44186 0.616714 0.036 Uiso calc 1 . .
C C50 0.2813(2) 0.39324(13) 0.58426(11) 0.0274(5) Uani d 1 . .
H H50 0.315441 0.35379 0.566651 0.033 Uiso calc 1 . .
C C51 0.08310(18) 0.35142(12) 0.46138(10) 0.0204(5) Uani d 1 . .
C C52 0.1267(2) 0.41698(12) 0.44605(11) 0.0250(5) Uani d 1 . .
H H52 0.155534 0.449472 0.476796 0.03 Uiso calc 1 . .
C C53 0.1287(2) 0.43575(14) 0.38613(11) 0.0297(5) Uani d 1 . .
H H53 0.158918 0.480455 0.375637 0.036 Uiso calc 1 . .
C C54 0.0860(2) 0.38815(15) 0.34296(11) 0.0316(6) Uani d 1 . .
C C55 0.0410(2) 0.32290(14) 0.35584(11) 0.0322(6) Uani d 1 . .
H H55 0.011264 0.291174 0.324697 0.039 Uiso calc 1 . .
C C56 0.0404(2) 0.30477(13) 0.41563(11) 0.0269(5) Uani d 1 . .
H H56 0.010257 0.259799 0.425552 0.032 Uiso calc 1 . .
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'
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'
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'
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 C2 . . 109.77(10) y
C1 Mo1 C3 . . 77.34(9) y
C2 Mo1 C3 . . 70.93(9) y
C2 Mo1 C9 . . 100.67(10) ?
C1 Mo1 C9 . . 138.27(10) ?
C3 Mo1 C9 . . 86.76(9) ?
C2 Mo1 C10 . . 131.68(11) ?
C1 Mo1 C10 . . 103.50(10) ?
C3 Mo1 C10 . . 83.74(10) ?
C9 Mo1 C10 . . 35.76(10) ?
C2 Mo1 C8 . . 99.28(10) ?
C1 Mo1 C8 . . 150.20(10) ?
C3 Mo1 C8 . . 119.84(9) ?
C9 Mo1 C8 . . 35.20(9) ?
C10 Mo1 C8 . . 58.73(10) ?
C2 Mo1 C6 . . 156.88(10) ?
C1 Mo1 C6 . . 93.30(10) ?
C3 Mo1 C6 . . 114.34(10) ?
C9 Mo1 C6 . . 58.62(11) ?
C10 Mo1 C6 . . 35.04(10) ?
C8 Mo1 C6 . . 58.07(10) ?
C2 Mo1 C7 . . 127.71(10) ?
C1 Mo1 C7 . . 116.47(10) ?
C3 Mo1 C7 . . 140.99(9) ?
C9 Mo1 C7 . . 58.14(10) ?
C10 Mo1 C7 . . 58.07(10) ?
C8 Mo1 C7 . . 34.68(9) ?
C6 Mo1 C7 . . 34.61(10) ?
C1 Mo1 P1 . . 80.12(7) y
C2 Mo1 P1 . . 79.50(7) y
C3 Mo1 P1 . . 133.55(6) y
C9 Mo1 P1 . . 134.42(7) ?
C10 Mo1 P1 . . 141.31(8) ?
C8 Mo1 P1 . . 99.33(7) ?
C6 Mo1 P1 . . 106.98(8) ?
C7 Mo1 P1 . . 85.46(7) ?
C23 P1 C17 . . 101.43(10) ?
C23 P1 C11 . . 105.34(11) ?
C17 P1 C11 . . 102.19(11) ?
C23 P1 Mo1 . . 113.94(7) ?
C17 P1 Mo1 . . 118.55(8) ?
C11 P1 Mo1 . . 113.67(8) ?
O1 C1 Mo1 . . 172.5(2) ?
O2 C2 Mo1 . . 175.3(2) ?
O3 C3 C4 . . 117.9(2) ?
O3 C3 Mo1 . . 120.52(18) ?
C4 C3 Mo1 . . 121.58(17) ?
C5 C4 C3 . . 115.1(2) ?
C5 C4 H4A . . 108.5 ?
C3 C4 H4A . . 108.5 ?
C5 C4 H4B . . 108.5 ?
C3 C4 H4B . . 108.5 ?
H4A C4 H4B . . 107.5 ?
C4 C5 H5A . . 109.5 ?
C4 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C4 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C7 C6 C10 . . 107.9(3) ?
C7 C6 Mo1 . . 73.13(14) ?
C10 C6 Mo1 . . 70.88(15) ?
C7 C6 H6 . . 125.9 ?
C10 C6 H6 . . 125.9 ?
Mo1 C6 H6 . . 125.9 ?
C6 C7 C8 . . 108.7(3) ?
C6 C7 Mo1 . . 72.26(14) ?
C8 C7 Mo1 . . 71.94(14) ?
C6 C7 H7 . . 125.6 ?
C8 C7 H7 . . 125.6 ?
Mo1 C7 H7 . . 125.6 ?
C7 C8 C9 . . 107.7(3) ?
C7 C8 Mo1 . . 73.38(14) ?
C9 C8 Mo1 . . 70.80(14) ?
C7 C8 H8 . . 126.0 ?
C9 C8 H8 . . 126.0 ?
Mo1 C8 H8 . . 126.0 ?
C8 C9 C10 . . 108.0(3) ?
C8 C9 Mo1 . . 74.01(14) ?
C10 C9 Mo1 . . 72.42(14) ?
C8 C9 H9 . . 125.8 ?
C10 C9 H9 . . 125.8 ?
Mo1 C9 H9 . . 125.8 ?
C6 C10 C9 . . 107.8(3) ?
C6 C10 Mo1 . . 74.08(15) ?
C9 C10 Mo1 . . 71.82(14) ?
C6 C10 H10 . . 125.9 ?
C9 C10 H10 . . 125.9 ?
Mo1 C10 H10 . . 125.9 ?
C16 C11 C12 . . 118.6(2) ?
C16 C11 P1 . . 121.88(18) ?
C12 C11 P1 . . 119.53(18) ?
C13 C12 C11 . . 121.0(2) ?
C13 C12 H12 . . 119.5 ?
C11 C12 H12 . . 119.5 ?
C14 C13 C12 . . 118.2(3) ?
C14 C13 H13 . . 120.9 ?
C12 C13 H13 . . 120.9 ?
F1 C14 C15 . . 118.2(3) ?
F1 C14 C13 . . 118.7(3) ?
C15 C14 C13 . . 123.1(2) ?
C14 C15 C16 . . 118.2(2) ?
C14 C15 H15 . . 120.9 ?
C16 C15 H15 . . 120.9 ?
C11 C16 C15 . . 121.0(2) ?
C11 C16 H16 . . 119.5 ?
C15 C16 H16 . . 119.5 ?
C18 C17 C22 . . 118.6(2) ?
C18 C17 P1 . . 119.04(18) ?
C22 C17 P1 . . 122.22(18) ?
C19 C18 C17 . . 120.9(2) ?
C19 C18 H18 . . 119.6 ?
C17 C18 H18 . . 119.6 ?
C20 C19 C18 . . 118.4(2) ?
C20 C19 H19 . . 120.8 ?
C18 C19 H19 . . 120.8 ?
F2 C20 C21 . . 118.6(3) ?
F2 C20 C19 . . 118.4(3) ?
C21 C20 C19 . . 123.0(2) ?
C20 C21 C22 . . 118.1(2) ?
C20 C21 H21 . . 121.0 ?
C22 C21 H21 . . 121.0 ?
C21 C22 C17 . . 121.0(2) ?
C21 C22 H22 . . 119.5 ?
C17 C22 H22 . . 119.5 ?
C28 C23 C24 . . 118.7(2) ?
C28 C23 P1 . . 124.40(18) ?
C24 C23 P1 . . 116.89(17) ?
C25 C24 C23 . . 120.9(2) ?
C25 C24 H24 . . 119.5 ?
C23 C24 H24 . . 119.5 ?
C26 C25 C24 . . 118.3(2) ?
C26 C25 H25 . . 120.9 ?
C24 C25 H25 . . 120.9 ?
C25 C26 F3 . . 118.5(2) ?
C25 C26 C27 . . 123.0(2) ?
F3 C26 C27 . . 118.4(2) ?
C26 C27 C28 . . 118.1(2) ?
C26 C27 H27 . . 120.9 ?
C28 C27 H27 . . 120.9 ?
C23 C28 C27 . . 120.8(2) ?
C23 C28 H28 . . 119.6 ?
C27 C28 H28 . . 119.6 ?
C29 Mo2 C30 . . 107.12(10) y
C29 Mo2 C31 . . 74.64(9) y
C30 Mo2 C31 . . 73.89(9) y
C29 Mo2 C38 . . 135.20(10) ?
C30 Mo2 C38 . . 102.87(10) ?
C31 Mo2 C38 . . 82.81(9) ?
C29 Mo2 C37 . . 103.05(10) ?
C30 Mo2 C37 . . 136.20(10) ?
C31 Mo2 C37 . . 84.57(9) ?
C38 Mo2 C37 . . 35.59(10) ?
C29 Mo2 C34 . . 156.64(10) ?
C30 Mo2 C34 . . 96.22(10) ?
C31 Mo2 C34 . . 113.90(10) ?
C38 Mo2 C34 . . 34.77(10) ?
C37 Mo2 C34 . . 58.30(10) ?
C29 Mo2 C36 . . 99.19(10) ?
C30 Mo2 C36 . . 153.46(10) ?
C31 Mo2 C36 . . 117.57(10) ?
C38 Mo2 C36 . . 58.30(10) ?
C37 Mo2 C36 . . 35.19(10) ?
C34 Mo2 C36 . . 57.46(10) ?
C29 Mo2 C35 . . 125.58(11) ?
C30 Mo2 C35 . . 121.19(11) ?
C31 Mo2 C35 . . 139.20(9) ?
C38 Mo2 C35 . . 57.64(10) ?
C37 Mo2 C35 . . 57.91(10) ?
C34 Mo2 C35 . . 34.31(10) ?
C36 Mo2 C35 . . 34.28(10) ?
C29 Mo2 P2 . . 78.59(7) y
C30 Mo2 P2 . . 78.48(7) y
C31 Mo2 P2 . . 133.28(6) y
C38 Mo2 P2 . . 140.53(7) ?
C37 Mo2 P2 . . 139.10(7) ?
C34 Mo2 P2 . . 105.85(8) ?
C36 Mo2 P2 . . 103.91(7) ?
C35 Mo2 P2 . . 87.44(7) ?
C45 P2 C51 . . 101.62(10) ?
C45 P2 C39 . . 103.92(10) ?
C51 P2 C39 . . 101.68(10) ?
C45 P2 Mo2 . . 113.86(7) ?
C51 P2 Mo2 . . 117.18(7) ?
C39 P2 Mo2 . . 116.52(7) ?
O4 C29 Mo2 . . 176.6(2) ?
O5 C30 Mo2 . . 176.6(2) ?
O6 C31 C32 . . 117.5(2) ?
O6 C31 Mo2 . . 119.32(19) ?
C32 C31 Mo2 . . 123.17(17) ?
C33 C32 C31 . . 115.8(2) ?
C33 C32 H32A . . 108.3 ?
C31 C32 H32A . . 108.3 ?
C33 C32 H32B . . 108.3 ?
C31 C32 H32B . . 108.3 ?
H32A C32 H32B . . 107.4 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C35 C34 C38 . . 108.2(3) ?
C35 C34 Mo2 . . 73.66(16) ?
C38 C34 Mo2 . . 71.04(14) ?
C35 C34 H34 . . 125.7 ?
C38 C34 H34 . . 125.7 ?
Mo2 C34 H34 . . 125.7 ?
C34 C35 C36 . . 108.8(3) ?
C34 C35 Mo2 . . 72.03(15) ?
C36 C35 Mo2 . . 72.80(15) ?
C34 C35 H35 . . 125.5 ?
C36 C35 H35 . . 125.5 ?
Mo2 C35 H35 . . 125.5 ?
C35 C36 C37 . . 107.5(3) ?
C35 C36 Mo2 . . 72.92(15) ?
C37 C36 Mo2 . . 70.28(14) ?
C35 C36 H36 . . 126.2 ?
C37 C36 H36 . . 126.2 ?
Mo2 C36 H36 . . 126.2 ?
C38 C37 C36 . . 107.3(3) ?
C38 C37 Mo2 . . 72.04(14) ?
C36 C37 Mo2 . . 74.53(14) ?
C38 C37 H37 . . 126.0 ?
C36 C37 H37 . . 126.0 ?
Mo2 C37 H37 . . 126.0 ?
C34 C38 C37 . . 108.1(3) ?
C34 C38 Mo2 . . 74.19(15) ?
C37 C38 Mo2 . . 72.36(14) ?
C34 C38 H38 . . 125.7 ?
C37 C38 H38 . . 125.7 ?
Mo2 C38 H38 . . 125.7 ?
C44 C39 C40 . . 118.5(2) ?
C44 C39 P2 . . 121.51(17) ?
C40 C39 P2 . . 119.86(17) ?
C41 C40 C39 . . 120.9(2) ?
C41 C40 H40 . . 119.5 ?
C39 C40 H40 . . 119.5 ?
C42 C41 C40 . . 118.4(2) ?
C42 C41 H41 . . 120.8 ?
C40 C41 H41 . . 120.8 ?
F4 C42 C43 . . 118.2(2) ?
F4 C42 C41 . . 119.0(2) ?
C43 C42 C41 . . 122.8(2) ?
C42 C43 C44 . . 118.3(2) ?
C42 C43 H43 . . 120.8 ?
C44 C43 H43 . . 120.8 ?
C39 C44 C43 . . 121.1(2) ?
C39 C44 H44 . . 119.5 ?
C43 C44 H44 . . 119.5 ?
C46 C45 C50 . . 118.8(2) ?
C46 C45 P2 . . 122.54(18) ?
C50 C45 P2 . . 118.68(18) ?
C45 C46 C47 . . 120.7(2) ?
C45 C46 H46 . . 119.6 ?
C47 C46 H46 . . 119.6 ?
C48 C47 C46 . . 118.2(2) ?
C48 C47 H47 . . 120.9 ?
C46 C47 H47 . . 120.9 ?
F5 C48 C47 . . 118.4(2) ?
F5 C48 C49 . . 118.4(2) ?
C47 C48 C49 . . 123.2(2) ?
C48 C49 C50 . . 118.0(2) ?
C48 C49 H49 . . 121.0 ?
C50 C49 H49 . . 121.0 ?
C49 C50 C45 . . 121.1(2) ?
C49 C50 H50 . . 119.4 ?
C45 C50 H50 . . 119.4 ?
C52 C51 C56 . . 118.7(2) ?
C52 C51 P2 . . 121.43(17) ?
C56 C51 P2 . . 119.85(17) ?
C51 C52 C53 . . 120.9(2) ?
C51 C52 H52 . . 119.6 ?
C53 C52 H52 . . 119.6 ?
C54 C53 C52 . . 118.2(2) ?
C54 C53 H53 . . 120.9 ?
C52 C53 H53 . . 120.9 ?
F6 C54 C53 . . 118.2(2) ?
F6 C54 C55 . . 118.7(2) ?
C53 C54 C55 . . 123.1(2) ?
C54 C55 C56 . . 118.0(2) ?
C54 C55 H55 . . 121.0 ?
C56 C55 H55 . . 121.0 ?
C55 C56 C51 . . 121.1(2) ?
C55 C56 H56 . . 119.4 ?
C51 C56 H56 . . 119.4 ?
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 . 2.4730(6) y
Mo1 C1 . 1.966(2) y
Mo1 C2 . 1.965(2) y
Mo1 C3 . 2.265(2) y
Mo1 C9 . 2.306(2) ?
Mo1 C10 . 2.314(2) ?
Mo1 C8 . 2.348(2) ?
Mo1 C6 . 2.355(3) ?
Mo1 C7 . 2.366(2) ?
P1 C23 . 1.825(2) ?
P1 C17 . 1.835(2) ?
P1 C11 . 1.837(2) ?
F1 C14 . 1.361(3) ?
F2 C20 . 1.359(3) ?
F3 C26 . 1.366(3) ?
O1 C1 . 1.155(3) ?
O2 C2 . 1.156(3) ?
O3 C3 . 1.218(3) ?
C3 C4 . 1.532(3) ?
C4 C5 . 1.515(4) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.404(4) ?
C6 C10 . 1.406(4) ?
C6 H6 . 1.0 ?
C7 C8 . 1.405(4) ?
C7 H7 . 1.0 ?
C8 C9 . 1.408(4) ?
C8 H8 . 1.0 ?
C9 C10 . 1.419(4) ?
C9 H9 . 1.0 ?
C10 H10 . 1.0 ?
C11 C16 . 1.391(3) ?
C11 C12 . 1.393(3) ?
C12 C13 . 1.384(4) ?
C12 H12 . 0.95 ?
C13 C14 . 1.373(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.364(4) ?
C15 C16 . 1.392(3) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 C18 . 1.392(3) ?
C17 C22 . 1.395(3) ?
C18 C19 . 1.387(4) ?
C18 H18 . 0.95 ?
C19 C20 . 1.371(4) ?
C19 H19 . 0.95 ?
C20 C21 . 1.369(4) ?
C21 C22 . 1.390(3) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 C28 . 1.384(3) ?
C23 C24 . 1.398(3) ?
C24 C25 . 1.379(3) ?
C24 H24 . 0.95 ?
C25 C26 . 1.366(4) ?
C25 H25 . 0.95 ?
C26 C27 . 1.371(4) ?
C27 C28 . 1.389(3) ?
C27 H27 . 0.95 ?
C28 H28 . 0.95 ?
Mo2 C29 . 1.962(2) y
Mo2 C30 . 1.964(3) y
Mo2 C31 . 2.286(2) y
Mo2 C38 . 2.315(2) ?
Mo2 C37 . 2.319(2) ?
Mo2 C34 . 2.355(3) ?
Mo2 C36 . 2.374(3) ?
Mo2 C35 . 2.376(3) ?
Mo2 P2 . 2.4654(6) y
P2 C45 . 1.832(2) ?
P2 C51 . 1.834(2) ?
P2 C39 . 1.839(2) ?
F4 C42 . 1.359(3) ?
F5 C48 . 1.359(3) ?
F6 C54 . 1.356(3) ?
O4 C29 . 1.155(3) ?
O5 C30 . 1.154(3) ?
O6 C31 . 1.196(3) ?
C31 C32 . 1.511(3) ?
C32 C33 . 1.506(4) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C35 . 1.396(4) ?
C34 C38 . 1.396(4) ?
C34 H34 . 1.0 ?
C35 C36 . 1.400(4) ?
C35 H35 . 1.0 ?
C36 C37 . 1.420(4) ?
C36 H36 . 1.0 ?
C37 C38 . 1.416(4) ?
C37 H37 . 1.0 ?
C38 H38 . 1.0 ?
C39 C44 . 1.388(3) ?
C39 C40 . 1.397(3) ?
C40 C41 . 1.388(3) ?
C40 H40 . 0.95 ?
C41 C42 . 1.371(4) ?
C41 H41 . 0.95 ?
C42 C43 . 1.368(3) ?
C43 C44 . 1.391(3) ?
C43 H43 . 0.95 ?
C44 H44 . 0.95 ?
C45 C46 . 1.386(3) ?
C45 C50 . 1.400(3) ?
C46 C47 . 1.391(3) ?
C46 H46 . 0.95 ?
C47 C48 . 1.367(3) ?
C47 H47 . 0.95 ?
C48 C49 . 1.376(3) ?
C49 C50 . 1.376(3) ?
C49 H49 . 0.95 ?
C50 H50 . 0.95 ?
C51 C52 . 1.389(3) ?
C51 C56 . 1.393(3) ?
C52 C53 . 1.395(3) ?
C52 H52 . 0.95 ?
C53 C54 . 1.365(4) ?
C53 H53 . 0.95 ?
C54 C55 . 1.375(4) ?
C55 C56 . 1.387(3) ?
C55 H55 . 0.95 ?
C56 H56 . 0.95 ?
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
_geom_hbond_publ_flag
C15 H15 O6 . 0.95 2.59 3.371(4) 139.4 y
C49 H49 F4 1_655 0.95 2.55 3.344(3) 141.3 y
C55 H55 O3 1_455 0.95 2.53 3.450(3) 164.3 y
C34 H34 O1 4_566 1.00 2.38 3.237(3) 142.8 y
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
O3 C3 C4 C5 . . . . -6.1(3) ?
Mo1 C3 C4 C5 . . . . 172.61(18) y
C10 C6 C7 C8 . . . . -0.4(3) ?
Mo1 C6 C7 C8 . . . . -63.15(17) ?
C10 C6 C7 Mo1 . . . . 62.78(18) ?
C6 C7 C8 C9 . . . . 0.4(3) ?
Mo1 C7 C8 C9 . . . . -62.91(17) ?
C6 C7 C8 Mo1 . . . . 63.36(18) ?
C7 C8 C9 C10 . . . . -0.4(3) ?
Mo1 C8 C9 C10 . . . . -64.96(17) ?
C7 C8 C9 Mo1 . . . . 64.60(17) ?
C7 C6 C10 C9 . . . . 0.1(3) ?
Mo1 C6 C10 C9 . . . . 64.39(17) ?
C7 C6 C10 Mo1 . . . . -64.24(18) ?
C8 C9 C10 C6 . . . . 0.1(3) ?
Mo1 C9 C10 C6 . . . . -65.88(18) ?
C8 C9 C10 Mo1 . . . . 66.01(18) ?
C23 P1 C11 C16 . . . . 108.3(2) ?
C17 P1 C11 C16 . . . . 2.7(2) ?
Mo1 P1 C11 C16 . . . . -126.24(18) ?
C23 P1 C11 C12 . . . . -73.3(2) ?
C17 P1 C11 C12 . . . . -178.9(2) ?
Mo1 P1 C11 C12 . . . . 52.1(2) ?
C16 C11 C12 C13 . . . . -1.7(4) ?
P1 C11 C12 C13 . . . . 179.8(2) ?
C11 C12 C13 C14 . . . . 1.4(4) ?
C12 C13 C14 F1 . . . . 179.4(3) ?
C12 C13 C14 C15 . . . . -0.1(5) ?
F1 C14 C15 C16 . . . . 179.8(2) ?
C13 C14 C15 C16 . . . . -0.7(4) ?
C12 C11 C16 C15 . . . . 0.9(4) ?
P1 C11 C16 C15 . . . . 179.29(19) ?
C14 C15 C16 C11 . . . . 0.3(4) ?
C23 P1 C17 C18 . . . . 164.88(19) ?
C11 P1 C17 C18 . . . . -86.5(2) ?
Mo1 P1 C17 C18 . . . . 39.3(2) ?
C23 P1 C17 C22 . . . . -19.6(2) ?
C11 P1 C17 C22 . . . . 89.0(2) ?
Mo1 P1 C17 C22 . . . . -145.17(17) ?
C22 C17 C18 C19 . . . . -1.2(4) ?
P1 C17 C18 C19 . . . . 174.5(2) ?
C17 C18 C19 C20 . . . . 2.4(4) ?
C18 C19 C20 F2 . . . . 178.9(2) ?
C18 C19 C20 C21 . . . . -1.1(4) ?
F2 C20 C21 C22 . . . . 178.5(2) ?
C19 C20 C21 C22 . . . . -1.5(4) ?
C20 C21 C22 C17 . . . . 2.8(4) ?
C18 C17 C22 C21 . . . . -1.5(4) ?
P1 C17 C22 C21 . . . . -176.99(19) ?
C17 P1 C23 C28 . . . . 121.0(2) ?
C11 P1 C23 C28 . . . . 14.8(2) ?
Mo1 P1 C23 C28 . . . . -110.42(19) ?
C17 P1 C23 C24 . . . . -59.7(2) ?
C11 P1 C23 C24 . . . . -165.84(18) ?
Mo1 P1 C23 C24 . . . . 68.90(19) ?
C28 C23 C24 C25 . . . . -0.9(4) ?
P1 C23 C24 C25 . . . . 179.73(19) ?
C23 C24 C25 C26 . . . . 2.5(4) ?
C24 C25 C26 F3 . . . . 177.5(2) ?
C24 C25 C26 C27 . . . . -2.2(4) ?
C25 C26 C27 C28 . . . . 0.4(4) ?
F3 C26 C27 C28 . . . . -179.3(2) ?
C24 C23 C28 C27 . . . . -1.0(3) ?
P1 C23 C28 C27 . . . . 178.31(18) ?
C26 C27 C28 C23 . . . . 1.3(4) ?
O6 C31 C32 C33 . . . . -4.5(4) ?
Mo2 C31 C32 C33 . . . . 173.63(19) y
C38 C34 C35 C36 . . . . 0.9(3) ?
Mo2 C34 C35 C36 . . . . 63.96(19) ?
C38 C34 C35 Mo2 . . . . -63.05(18) ?
C34 C35 C36 C37 . . . . -1.3(3) ?
Mo2 C35 C36 C37 . . . . 62.17(18) ?
C34 C35 C36 Mo2 . . . . -63.47(18) ?
C35 C36 C37 C38 . . . . 1.2(3) ?
Mo2 C36 C37 C38 . . . . 65.08(17) ?
C35 C36 C37 Mo2 . . . . -63.90(18) ?
C35 C34 C38 C37 . . . . -0.2(3) ?
Mo2 C34 C38 C37 . . . . -64.91(17) ?
C35 C34 C38 Mo2 . . . . 64.75(19) ?
C36 C37 C38 C34 . . . . -0.6(3) ?
Mo2 C37 C38 C34 . . . . 66.12(18) ?
C36 C37 C38 Mo2 . . . . -66.75(17) ?
C45 P2 C39 C44 . . . . 105.6(2) ?
C51 P2 C39 C44 . . . . 0.4(2) ?
Mo2 P2 C39 C44 . . . . -128.27(18) ?
C45 P2 C39 C40 . . . . -79.0(2) ?
C51 P2 C39 C40 . . . . 175.70(19) ?
Mo2 P2 C39 C40 . . . . 47.1(2) ?
C44 C39 C40 C41 . . . . 0.4(4) ?
P2 C39 C40 C41 . . . . -175.1(2) ?
C39 C40 C41 C42 . . . . 1.6(4) ?
C40 C41 C42 F4 . . . . 176.8(2) ?
C40 C41 C42 C43 . . . . -2.8(4) ?
F4 C42 C43 C44 . . . . -177.7(2) ?
C41 C42 C43 C44 . . . . 1.9(4) ?
C40 C39 C44 C43 . . . . -1.3(4) ?
P2 C39 C44 C43 . . . . 174.10(19) ?
C42 C43 C44 C39 . . . . 0.2(4) ?
C51 P2 C45 C46 . . . . 101.2(2) ?
C39 P2 C45 C46 . . . . -4.1(2) ?
Mo2 P2 C45 C46 . . . . -131.89(18) ?
C51 P2 C45 C50 . . . . -78.1(2) ?
C39 P2 C45 C50 . . . . 176.65(19) ?
Mo2 P2 C45 C50 . . . . 48.9(2) ?
C50 C45 C46 C47 . . . . -0.7(3) ?
P2 C45 C46 C47 . . . . -179.96(18) ?
C45 C46 C47 C48 . . . . -0.2(4) ?
C46 C47 C48 F5 . . . . -177.3(2) ?
C46 C47 C48 C49 . . . . 1.2(4) ?
F5 C48 C49 C50 . . . . 177.4(2) ?
C47 C48 C49 C50 . . . . -1.2(4) ?
C48 C49 C50 C45 . . . . 0.1(4) ?
C46 C45 C50 C49 . . . . 0.8(4) ?
P2 C45 C50 C49 . . . . -179.95(19) ?
C45 P2 C51 C52 . . . . -10.9(2) ?
C39 P2 C51 C52 . . . . 96.2(2) ?
Mo2 P2 C51 C52 . . . . -135.61(17) ?
C45 P2 C51 C56 . . . . 171.36(19) ?
C39 P2 C51 C56 . . . . -81.6(2) ?
Mo2 P2 C51 C56 . . . . 46.6(2) ?
C56 C51 C52 C53 . . . . -0.5(3) ?
P2 C51 C52 C53 . . . . -178.30(18) ?
C51 C52 C53 C54 . . . . 0.4(4) ?
C52 C53 C54 F6 . . . . 179.7(2) ?
C52 C53 C54 C55 . . . . 0.2(4) ?
F6 C54 C55 C56 . . . . 179.9(2) ?
C53 C54 C55 C56 . . . . -0.6(4) ?
C54 C55 C56 C51 . . . . 0.5(4) ?
C52 C51 C56 C55 . . . . 0.1(3) ?
P2 C51 C56 C55 . . . . 177.88(19) ?

_cod_database_fobs_code 2243896
