#------------------------------------------------------------------------------
#$Date: 2021-08-11 05:15:44 +0300 (Wed, 11 Aug 2021) $
#$Revision: 268023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243895.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_2243895
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 H15 P) (C O)2]'
_chemical_formula_moiety         'C28 H25 Mo O3 P'
_chemical_formula_sum            'C28 H25 Mo O3 P'
_chemical_formula_weight         536.39
_chemical_name_common            CpMo(CO)2(PPh3)(COEt)
_chemical_name_systematic
Dicarbonyl(η⁵-cyclopentadienyl)propionyl(triphenylphosphane-κP)molybdenum(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                113.083(2)
_cell_angle_beta                 99.148(2)
_cell_angle_gamma                99.380(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1719(5)
_cell_length_b                   11.7493(7)
_cell_length_c                   12.6049(7)
_cell_measurement_reflns_used    9085
_cell_measurement_temperature    170.(2)
_cell_measurement_theta_max      33.1223
_cell_measurement_theta_min      2.6334
_cell_volume                     1195.14(12)
_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  0.0248
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            49481
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'sealed tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Krause et al., 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.402
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0189
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+0.6108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0509
_reflns_number_gt                5674
_reflns_number_total             5939
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jq2008sup1.cif
_cod_data_source_block           1
_cod_database_code               2243895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.21851(2) 0.45813(2) 0.23960(2) 0.01978(4) Uani d 1 . .
P P1 0.32246(3) 0.69322(3) 0.33370(3) 0.01786(6) Uani d 1 . .
O O1 0.22653(14) 0.50413(11) 0.01296(9) 0.0343(2) Uani d 1 . .
O O2 0.54687(13) 0.48265(11) 0.37404(11) 0.0391(3) Uani d 1 . .
O O3 0.23712(16) 0.18616(11) 0.08762(12) 0.0459(3) Uani d 1 . .
C C1 0.22950(15) 0.48927(12) 0.09861(11) 0.0233(2) Uani d 1 . .
C C2 0.42735(17) 0.47555(13) 0.32222(12) 0.0267(3) Uani d 1 . .
C C3 0.30515(18) 0.29556(13) 0.11888(12) 0.0288(3) Uani d 1 . .
C C4 0.4478(2) 0.32080(16) 0.07449(15) 0.0390(4) Uani d 1 . .
H H4A 0.428632 0.366718 0.024555 0.047 Uiso calc 1 . .
H H4B 0.533049 0.37787 0.144096 0.047 Uiso calc 1 . .
C C5 0.4970(2) 0.20261(19) 0.00328(17) 0.0504(5) Uani d 1 . .
H H5A 0.420288 0.151328 -0.072025 0.076 Uiso calc 1 . .
H H5B 0.507534 0.15204 0.048824 0.076 Uiso calc 1 . .
H H5C 0.595154 0.227972 -0.013045 0.076 Uiso calc 1 . .
C C6 -0.05044(17) 0.42011(17) 0.21381(16) 0.0377(4) Uani d 1 . .
H H6 -0.121988 0.444525 0.162697 0.045 Uiso calc 1 . .
C C7 0.01630(18) 0.49182(16) 0.33645(15) 0.0356(3) Uani d 1 . .
H H7 0.00108 0.576933 0.387033 0.043 Uiso calc 1 . .
C C8 0.09701(19) 0.41922(16) 0.37808(14) 0.0348(3) Uani d 1 . .
H H8 0.146453 0.442892 0.463005 0.042 Uiso calc 1 . .
C C9 0.08355(19) 0.30236(15) 0.28055(15) 0.0354(3) Uani d 1 . .
H H9 0.118582 0.227614 0.284712 0.042 Uiso calc 1 . .
C C10 -0.00792(19) 0.30284(16) 0.17850(15) 0.0369(3) Uani d 1 . .
H H10 -0.047308 0.228557 0.098522 0.044 Uiso calc 1 . .
C C11 0.29484(14) 0.77386(12) 0.48373(11) 0.0209(2) Uani d 1 . .
C C12 0.32519(18) 0.71890(14) 0.56225(12) 0.0296(3) Uani d 1 . .
H H12 0.360821 0.643324 0.537306 0.035 Uiso calc 1 . .
C C13 0.30390(19) 0.77344(15) 0.67645(13) 0.0337(3) Uani d 1 . .
H H13 0.325727 0.735596 0.729406 0.04 Uiso calc 1 . .
C C14 0.25087(18) 0.88295(15) 0.71309(13) 0.0329(3) Uani d 1 . .
H H14 0.235238 0.919963 0.790907 0.039 Uiso calc 1 . .
C C15 0.22073(17) 0.93831(14) 0.63604(13) 0.0309(3) Uani d 1 . .
H H15 0.1844 1.013525 0.661221 0.037 Uiso calc 1 . .
C C16 0.24327(15) 0.88454(12) 0.52163(12) 0.0238(2) Uani d 1 . .
H H16 0.223316 0.923696 0.46953 0.029 Uiso calc 1 . .
C C17 0.25504(14) 0.78737(12) 0.25929(11) 0.0190(2) Uani d 1 . .
C C18 0.10476(15) 0.74751(13) 0.19178(12) 0.0240(2) Uani d 1 . .
H H18 0.041175 0.669342 0.180761 0.029 Uiso calc 1 . .
C C19 0.04765(17) 0.82174(14) 0.14056(13) 0.0302(3) Uani d 1 . .
H H19 -0.055523 0.795183 0.096435 0.036 Uiso calc 1 . .
C C20 0.14075(18) 0.93438(14) 0.15365(13) 0.0305(3) Uani d 1 . .
H H20 0.101594 0.984707 0.118267 0.037 Uiso calc 1 . .
C C21 0.29082(18) 0.97327(13) 0.21836(13) 0.0287(3) Uani d 1 . .
H H21 0.355199 1.049602 0.226151 0.034 Uiso calc 1 . .
C C22 0.34774(15) 0.90100(12) 0.27206(12) 0.0242(3) Uani d 1 . .
H H22 0.450298 0.929118 0.317696 0.029 Uiso calc 1 . .
C C23 0.52909(14) 0.73720(12) 0.35437(11) 0.0207(2) Uani d 1 . .
C C24 0.58606(15) 0.69609(13) 0.25280(12) 0.0258(3) Uani d 1 . .
H H24 0.5177 0.656619 0.176174 0.031 Uiso calc 1 . .
C C25 0.74111(16) 0.71250(15) 0.26317(14) 0.0319(3) Uani d 1 . .
H H25 0.779018 0.68406 0.1938 0.038 Uiso calc 1 . .
C C26 0.84183(16) 0.77070(15) 0.37523(15) 0.0331(3) Uani d 1 . .
H H26 0.948349 0.781057 0.382243 0.04 Uiso calc 1 . .
C C27 0.78743(16) 0.81325(14) 0.47583(13) 0.0310(3) Uani d 1 . .
H H27 0.856515 0.853859 0.552162 0.037 Uiso calc 1 . .
C C28 0.63068(16) 0.79681(13) 0.46591(12) 0.0264(3) Uani d 1 . .
H H28 0.593438 0.826442 0.53553 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'
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 . . 107.83(6) y
C1 Mo1 C3 . . 74.37(5) y
C2 Mo1 C3 . . 72.47(5) y
C1 Mo1 C9 . . 136.85(6) ?
C2 Mo1 C9 . . 100.67(6) ?
C3 Mo1 C9 . . 84.47(6) ?
C1 Mo1 C10 . . 103.82(6) ?
C2 Mo1 C10 . . 133.28(6) ?
C3 Mo1 C10 . . 84.30(6) ?
C9 Mo1 C10 . . 35.73(6) ?
C1 Mo1 C8 . . 155.48(6) ?
C2 Mo1 C8 . . 96.57(6) ?
C3 Mo1 C8 . . 116.63(6) ?
C9 Mo1 C8 . . 35.06(6) ?
C10 Mo1 C8 . . 58.45(6) ?
C1 Mo1 C6 . . 97.82(6) ?
C2 Mo1 C6 . . 154.34(6) ?
C3 Mo1 C6 . . 116.12(6) ?
C9 Mo1 C6 . . 58.55(6) ?
C10 Mo1 C6 . . 34.97(6) ?
C8 Mo1 C6 . . 57.79(6) ?
C1 Mo1 C7 . . 123.06(6) ?
C2 Mo1 C7 . . 123.54(6) ?
C3 Mo1 C7 . . 140.20(6) ?
C9 Mo1 C7 . . 58.03(6) ?
C10 Mo1 C7 . . 57.85(6) ?
C8 Mo1 C7 . . 34.56(6) ?
C6 Mo1 C7 . . 34.42(6) ?
C1 Mo1 P1 . . 79.34(4) y
C2 Mo1 P1 . . 78.28(4) y
C3 Mo1 P1 . . 131.76(4) y
C9 Mo1 P1 . . 139.01(4) ?
C10 Mo1 P1 . . 141.74(5) ?
C8 Mo1 P1 . . 103.97(4) ?
C6 Mo1 P1 . . 106.91(4) ?
C7 Mo1 P1 . . 88.01(4) ?
C17 P1 C23 . . 102.95(6) ?
C17 P1 C11 . . 102.96(6) ?
C23 P1 C11 . . 103.95(6) ?
C17 P1 Mo1 . . 119.32(4) ?
C23 P1 Mo1 . . 111.87(4) ?
C11 P1 Mo1 . . 114.09(4) ?
O1 C1 Mo1 . . 175.81(12) ?
O2 C2 Mo1 . . 176.43(13) ?
O3 C3 C4 . . 118.46(14) ?
O3 C3 Mo1 . . 119.78(12) ?
C4 C3 Mo1 . . 121.76(10) ?
C5 C4 C3 . . 115.02(15) ?
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 . . 107.44(14) ?
C7 C6 Mo1 . . 72.83(9) ?
C10 C6 Mo1 . . 70.27(9) ?
C7 C6 H6 . . 126.2 ?
C10 C6 H6 . . 126.2 ?
Mo1 C6 H6 . . 126.2 ?
C6 C7 C8 . . 108.81(15) ?
C6 C7 Mo1 . . 72.75(9) ?
C8 C7 Mo1 . . 71.97(8) ?
C6 C7 H7 . . 125.5 ?
C8 C7 H7 . . 125.5 ?
Mo1 C7 H7 . . 125.5 ?
C7 C8 C9 . . 107.89(14) ?
C7 C8 Mo1 . . 73.47(8) ?
C9 C8 Mo1 . . 70.63(8) ?
C7 C8 H8 . . 125.9 ?
C9 C8 H8 . . 125.9 ?
Mo1 C8 H8 . . 125.9 ?
C8 C9 C10 . . 107.75(14) ?
C8 C9 Mo1 . . 74.31(8) ?
C10 C9 Mo1 . . 72.43(8) ?
C8 C9 H9 . . 125.8 ?
C10 C9 H9 . . 125.8 ?
Mo1 C9 H9 . . 125.8 ?
C6 C10 C9 . . 108.10(15) ?
C6 C10 Mo1 . . 74.76(9) ?
C9 C10 Mo1 . . 71.83(9) ?
C6 C10 H10 . . 125.7 ?
C9 C10 H10 . . 125.7 ?
Mo1 C10 H10 . . 125.7 ?
C16 C11 C12 . . 118.96(12) ?
C16 C11 P1 . . 123.40(10) ?
C12 C11 P1 . . 117.64(10) ?
C13 C12 C11 . . 120.73(14) ?
C13 C12 H12 . . 119.6 ?
C11 C12 H12 . . 119.6 ?
C14 C13 C12 . . 119.95(14) ?
C14 C13 H13 . . 120.0 ?
C12 C13 H13 . . 120.0 ?
C15 C14 C13 . . 119.77(13) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.48(14) ?
C14 C15 H15 . . 119.8 ?
C16 C15 H15 . . 119.8 ?
C11 C16 C15 . . 120.10(13) ?
C11 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C18 C17 C22 . . 118.98(12) ?
C18 C17 P1 . . 119.14(9) ?
C22 C17 P1 . . 121.83(10) ?
C19 C18 C17 . . 120.29(12) ?
C19 C18 H18 . . 119.9 ?
C17 C18 H18 . . 119.9 ?
C20 C19 C18 . . 120.26(13) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C21 C20 C19 . . 119.83(13) ?
C21 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
C20 C21 C22 . . 120.23(13) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C21 C22 C17 . . 120.39(12) ?
C21 C22 H22 . . 119.8 ?
C17 C22 H22 . . 119.8 ?
C28 C23 C24 . . 119.14(12) ?
C28 C23 P1 . . 122.88(10) ?
C24 C23 P1 . . 117.61(10) ?
C25 C24 C23 . . 120.42(13) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 120.02(14) ?
C24 C25 H25 . . 120.0 ?
C26 C25 H25 . . 120.0 ?
C27 C26 C25 . . 120.14(13) ?
C27 C26 H26 . . 119.9 ?
C25 C26 H26 . . 119.9 ?
C26 C27 C28 . . 120.10(13) ?
C26 C27 H27 . . 120.0 ?
C28 C27 H27 . . 120.0 ?
C23 C28 C27 . . 120.16(13) ?
C23 C28 H28 . . 119.9 ?
C27 C28 H28 . . 119.9 ?
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 . 2.4816(4) y
Mo1 C1 . 1.9640(13) y
Mo1 C2 . 1.9662(15) y
Mo1 C3 . 2.2794(14) y
Mo1 C9 . 2.3138(14) ?
Mo1 C10 . 2.3216(15) ?
Mo1 C8 . 2.3612(14) ?
Mo1 C6 . 2.3795(15) ?
Mo1 C7 . 2.3805(15) ?
P1 C17 . 1.8270(12) ?
P1 C23 . 1.8289(13) ?
P1 C11 . 1.8341(13) ?
O1 C1 . 1.1563(17) ?
O2 C2 . 1.1555(18) ?
O3 C3 . 1.2083(19) ?
C3 C4 . 1.533(2) ?
C4 C5 . 1.514(2) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C7 . 1.408(2) ?
C6 C10 . 1.414(3) ?
C6 H6 . 1.0 ?
C7 C8 . 1.409(2) ?
C7 H7 . 1.0 ?
C8 C9 . 1.409(2) ?
C8 H8 . 1.0 ?
C9 C10 . 1.422(2) ?
C9 H9 . 1.0 ?
C10 H10 . 1.0 ?
C11 C16 . 1.3886(18) ?
C11 C12 . 1.3951(18) ?
C12 C13 . 1.388(2) ?
C12 H12 . 0.95 ?
C13 C14 . 1.384(2) ?
C13 H13 . 0.95 ?
C14 C15 . 1.382(2) ?
C14 H14 . 0.95 ?
C15 C16 . 1.3945(19) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 C18 . 1.3956(17) ?
C17 C22 . 1.3961(18) ?
C18 C19 . 1.3910(18) ?
C18 H18 . 0.95 ?
C19 C20 . 1.387(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.384(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.3909(19) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C23 C28 . 1.3907(18) ?
C23 C24 . 1.3984(18) ?
C24 C25 . 1.3814(19) ?
C24 H24 . 0.95 ?
C25 C26 . 1.392(2) ?
C25 H25 . 0.95 ?
C26 C27 . 1.376(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.398(2) ?
C27 H27 . 0.95 ?
C28 H28 . 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
C12 H12 O2 2_666 0.95 2.36 3.1188(18) 136.8 y
C6 H6 O1 2_565 1.00 2.60 3.545(2) 158.1 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 . . . . -5.3(2) ?
Mo1 C3 C4 C5 . . . . 175.31(12) y
C10 C6 C7 C8 . . . . -1.24(17) ?
Mo1 C6 C7 C8 . . . . -63.38(11) ?
C10 C6 C7 Mo1 . . . . 62.13(10) ?
C6 C7 C8 C9 . . . . 1.22(17) ?
Mo1 C7 C8 C9 . . . . -62.66(10) ?
C6 C7 C8 Mo1 . . . . 63.88(11) ?
C7 C8 C9 C10 . . . . -0.72(17) ?
Mo1 C8 C9 C10 . . . . -65.22(10) ?
C7 C8 C9 Mo1 . . . . 64.51(11) ?
C7 C6 C10 C9 . . . . 0.79(17) ?
Mo1 C6 C10 C9 . . . . 64.59(11) ?
C7 C6 C10 Mo1 . . . . -63.80(10) ?
C8 C9 C10 C6 . . . . -0.05(17) ?
Mo1 C9 C10 C6 . . . . -66.52(10) ?
C8 C9 C10 Mo1 . . . . 66.48(11) ?
C17 P1 C11 C16 . . . . -3.65(12) ?
C23 P1 C11 C16 . . . . 103.45(12) ?
Mo1 P1 C11 C16 . . . . -134.44(10) ?
C17 P1 C11 C12 . . . . 175.23(11) ?
C23 P1 C11 C12 . . . . -77.66(12) ?
Mo1 P1 C11 C12 . . . . 44.44(12) ?
C16 C11 C12 C13 . . . . 0.2(2) ?
P1 C11 C12 C13 . . . . -178.74(12) ?
C11 C12 C13 C14 . . . . 0.5(2) ?
C12 C13 C14 C15 . . . . -0.6(2) ?
C13 C14 C15 C16 . . . . 0.0(2) ?
C12 C11 C16 C15 . . . . -0.8(2) ?
P1 C11 C16 C15 . . . . 178.09(10) ?
C14 C15 C16 C11 . . . . 0.7(2) ?
C23 P1 C17 C18 . . . . 157.21(10) ?
C11 P1 C17 C18 . . . . -94.93(11) ?
Mo1 P1 C17 C18 . . . . 32.63(12) ?
C23 P1 C17 C22 . . . . -25.50(12) ?
C11 P1 C17 C22 . . . . 82.36(11) ?
Mo1 P1 C17 C22 . . . . -150.08(9) ?
C22 C17 C18 C19 . . . . -1.5(2) ?
P1 C17 C18 C19 . . . . 175.84(11) ?
C17 C18 C19 C20 . . . . 1.6(2) ?
C18 C19 C20 C21 . . . . -0.3(2) ?
C19 C20 C21 C22 . . . . -1.2(2) ?
C20 C21 C22 C17 . . . . 1.3(2) ?
C18 C17 C22 C21 . . . . 0.1(2) ?
P1 C17 C22 C21 . . . . -177.21(10) ?
C17 P1 C23 C28 . . . . 118.22(11) ?
C11 P1 C23 C28 . . . . 11.11(13) ?
Mo1 P1 C23 C28 . . . . -112.46(11) ?
C17 P1 C23 C24 . . . . -68.86(11) ?
C11 P1 C23 C24 . . . . -175.97(10) ?
Mo1 P1 C23 C24 . . . . 60.46(11) ?
C28 C23 C24 C25 . . . . 1.1(2) ?
P1 C23 C24 C25 . . . . -172.08(11) ?
C23 C24 C25 C26 . . . . -0.2(2) ?
C24 C25 C26 C27 . . . . -0.7(2) ?
C25 C26 C27 C28 . . . . 0.8(2) ?
C24 C23 C28 C27 . . . . -1.1(2) ?
P1 C23 C28 C27 . . . . 171.76(11) ?
C26 C27 C28 C23 . . . . 0.1(2) ?

_cod_database_fobs_code 2243895
