#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/64/2226421.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_2226421
loop_
_publ_author_name
'Kruczyński, Tomasz'
'Pikies, Jerzy'
'Ponikiewski, Łukasz'
_publ_section_title
;
 Trichloridobis(ethyldiphenylphosphine)(tetrahydrofuran)molybdenum(III)
;
_journal_coeditor_code           EZ2211
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m786
_journal_paper_doi               10.1107/S1600536810021690
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Mo Cl3 (C4 H8 O) (C14 H15 P)2]'
_chemical_formula_moiety         'C32 H38 Cl3 Mo O P2'
_chemical_formula_sum            'C32 H38 Cl3 Mo O P2'
_chemical_formula_weight         702.85
_chemical_name_systematic
;
Trichloridobis(ethyldiphenylphosphine)(tetrahydrofuran)molybdenum(III)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 128.87
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.437
_cell_length_b                   13.356
_cell_length_c                   20.229
_cell_measurement_reflns_used    5220
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.8721
_cell_measurement_theta_min      1.9953
_cell_volume                     3247.225
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
Oxford Diffraction KM-4/Xcalibur diffractometer with a Sapphire2 (large Be
window)
detector
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25240
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.937
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis RED (Oxford Diffraction, 2006). based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.542
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.811
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         7022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.811
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                2985
_reflns_number_total             7022
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2211.cif
_cod_data_source_block           I
_cod_original_cell_volume        3247.1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226421
_cod_database_fobs_code          2226421
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.57979(3) 0.74957(4) 0.63166(2) 0.03356(12) Uani d . 1 A .
Cl Cl1 0.53421(13) 0.92350(10) 0.61183(10) 0.0612(4) Uani d . 1 . .
Cl Cl2 0.62891(9) 0.74919(11) 0.76928(7) 0.0511(3) Uani d . 1 . .
Cl Cl3 0.62090(10) 0.57325(9) 0.64269(9) 0.0488(3) Uani d . 1 . .
P P1 0.78469(10) 0.78721(10) 0.69759(9) 0.0415(3) Uani d . 1 . .
P P2 0.37606(10) 0.70228(10) 0.56343(8) 0.0370(3) Uani d . 1 . .
O O1 0.5361(2) 0.7484(3) 0.50482(18) 0.0411(7) Uani d D 1 . .
C C1 0.8589(4) 0.8883(4) 0.7753(3) 0.0495(14) Uani d . 1 . .
C C2 0.8104(5) 0.9421(5) 0.8018(4) 0.075(2) Uani d . 1 . .
H H2A 0.7358 0.9277 0.7785 0.09 Uiso calc R 1 . .
C C3 0.8682(6) 1.0174(6) 0.8621(5) 0.099(3) Uani d . 1 . .
H H3A 0.8334 1.0547 0.8797 0.118 Uiso calc R 1 . .
C C4 0.9750(6) 1.0370(5) 0.8957(4) 0.084(2) Uani d . 1 . .
H H4A 1.0161 1.0871 0.938 0.101 Uiso calc R 1 . .
C C5 1.0232(5) 0.9849(5) 0.8687(4) 0.0711(19) Uani d . 1 . .
H H5A 1.0976 1 0.8918 0.085 Uiso calc R 1 . .
C C6 0.9674(4) 0.9118(4) 0.8095(4) 0.0645(17) Uani d . 1 . .
H H6A 1.0026 0.8765 0.7913 0.077 Uiso calc R 1 . .
C C7 0.8016(4) 0.8198(4) 0.6187(3) 0.0462(13) Uani d . 1 . .
C C8 0.8262(6) 0.7500(6) 0.5828(4) 0.0873(15) Uani d . 1 . .
H H8A 0.8389 0.6826 0.6018 0.105 Uiso calc R 1 . .
C C9 0.8329(5) 0.7744(6) 0.5206(4) 0.084(2) Uani d . 1 . .
H H9A 0.8507 0.7242 0.4977 0.101 Uiso calc R 1 . .
C C10 0.8145(5) 0.8694(6) 0.4914(4) 0.080(2) Uani d . 1 . .
H H10A 0.8208 0.8866 0.449 0.096 Uiso calc R 1 . .
C C11 0.7871(6) 0.9387(5) 0.5234(4) 0.0873(15) Uani d . 1 . .
H H11A 0.7712 1.0052 0.5021 0.105 Uiso calc R 1 . .
C C12 0.7820(7) 0.9141(5) 0.5872(5) 0.098(2) Uani d . 1 . .
H H12A 0.7641 0.9649 0.6097 0.117 Uiso calc R 1 . .
C C13 0.8800(4) 0.6808(4) 0.7548(4) 0.0563(16) Uani d . 1 . .
H H13A 0.85 0.6221 0.7166 0.068 Uiso calc R 1 . .
H H13B 0.9529 0.6977 0.7698 0.068 Uiso calc R 1 . .
C C14 0.8976(5) 0.6530(5) 0.8342(4) 0.084(2) Uani d . 1 . .
H H14A 0.9562 0.6022 0.8654 0.126 Uiso calc R 1 . .
H H14B 0.8283 0.6261 0.8194 0.126 Uiso calc R 1 . .
H H14C 0.9198 0.7126 0.87 0.126 Uiso calc R 1 . .
C C15 0.2980(4) 0.7756(3) 0.5873(3) 0.0414(13) Uani d . 1 . .
C C16 0.1881(4) 0.7565(4) 0.5442(3) 0.0572(14) Uani d . 1 . .
H H16A 0.1526 0.705 0.5026 0.069 Uiso calc R 1 . .
C C17 0.1273(5) 0.8118(5) 0.5608(4) 0.0656(17) Uani d . 1 . .
H H17A 0.051 0.7972 0.5318 0.079 Uiso calc R 1 . .
C C18 0.1780(5) 0.8869(5) 0.6187(4) 0.0639(17) Uani d . 1 . .
H H18A 0.1364 0.9264 0.6291 0.077 Uiso calc R 1 . .
C C19 0.2870(5) 0.9059(5) 0.6615(4) 0.0675(18) Uani d . 1 . .
H H19A 0.3217 0.9584 0.7021 0.081 Uiso calc R 1 . .
C C20 0.3483(4) 0.8502(4) 0.6471(3) 0.0524(14) Uani d . 1 . .
H H20A 0.4255 0.8633 0.6785 0.063 Uiso calc R 1 . .
C C21 0.2853(4) 0.7107(4) 0.4475(3) 0.0416(13) Uani d . 1 . .
C C22 0.2670(4) 0.6302(4) 0.3982(3) 0.0497(14) Uani d . 1 . .
H H22A 0.2983 0.567 0.4241 0.06 Uiso calc R 1 . .
C C23 0.2041(4) 0.6398(5) 0.3121(3) 0.0594(16) Uani d . 1 . .
H H23A 0.1927 0.5835 0.2787 0.071 Uiso calc R 1 . .
C C24 0.1579(4) 0.7294(5) 0.2740(3) 0.0630(18) Uani d . 1 . .
H H24A 0.1137 0.7357 0.2141 0.076 Uiso calc R 1 . .
C C25 0.1750(4) 0.8081(5) 0.3209(4) 0.0621(16) Uani d . 1 . .
H H25A 0.1427 0.8707 0.2942 0.075 Uiso calc R 1 . .
C C26 0.2390(4) 0.8001(4) 0.4079(4) 0.0599(16) Uani d . 1 . .
H H26A 0.2509 0.8574 0.4405 0.072 Uiso calc R 1 . .
C C27 0.3571(4) 0.5747(4) 0.5836(3) 0.0466(13) Uani d . 1 . .
H H27A 0.2765 0.5598 0.5468 0.056 Uiso calc R 1 . .
H H27B 0.3913 0.5281 0.5678 0.056 Uiso calc R 1 . .
C C28 0.4074(4) 0.5557(4) 0.6752(3) 0.0624(16) Uani d . 1 . .
H H28A 0.3979 0.485 0.6824 0.094 Uiso calc R 1 . .
H H28B 0.3699 0.5977 0.6901 0.094 Uiso calc R 1 . .
H H28C 0.4868 0.5721 0.7123 0.094 Uiso calc R 1 . .
C C29 0.542(4) 0.6602(15) 0.4672(19) 0.064(3) Uani d PDU 0.55(2) A 1
H H29A 0.4819 0.6128 0.4502 0.077 Uiso calc PR 0.55(2) A 1
H H29B 0.6146 0.6263 0.5077 0.077 Uiso calc PR 0.55(2) A 1
C C30 0.5284(16) 0.6963(11) 0.3911(10) 0.066(3) Uani d PDU 0.55(2) A 1
H H30A 0.4919 0.6449 0.3458 0.079 Uiso calc PR 0.55(2) A 1
H H30B 0.6012 0.7139 0.4062 0.079 Uiso calc PR 0.55(2) A 1
C C31 0.4556(16) 0.7877(16) 0.3635(13) 0.073(5) Uani d PDU 0.55(2) A 1
H H31A 0.4697 0.8363 0.3343 0.088 Uiso calc PR 0.55(2) A 1
H H31B 0.3758 0.7691 0.325 0.088 Uiso calc PR 0.55(2) A 1
C C32 0.488(5) 0.8294(17) 0.4431(19) 0.068(7) Uani d PDU 0.55(2) A 1
H H32A 0.5427 0.8838 0.4634 0.081 Uiso calc PR 0.55(2) A 1
H H32B 0.4218 0.857 0.4344 0.081 Uiso calc PR 0.55(2) A 1
C C29A 0.541(5) 0.6650(18) 0.461(2) 0.056(3) Uani d PDU 0.45(2) A 2
H H29C 0.5087 0.604 0.4656 0.067 Uiso calc PR 0.45(2) A 2
H H29D 0.6191 0.6509 0.4857 0.067 Uiso calc PR 0.45(2) A 2
C C30A 0.474(2) 0.6981(14) 0.3695(13) 0.075(4) Uani d PDU 0.45(2) A 2
H H30C 0.4962 0.6617 0.3397 0.091 Uiso calc PR 0.45(2) A 2
H H30D 0.393 0.6895 0.3382 0.091 Uiso calc PR 0.45(2) A 2
C C31A 0.506(2) 0.8069(16) 0.3820(17) 0.063(4) Uani d PDU 0.45(2) A 2
H H31C 0.4502 0.8462 0.3304 0.076 Uiso calc PR 0.45(2) A 2
H H31D 0.5797 0.8153 0.3959 0.076 Uiso calc PR 0.45(2) A 2
C C32A 0.510(6) 0.839(2) 0.455(3) 0.064(7) Uani d PDU 0.45(2) A 2
H H32C 0.5683 0.8906 0.4901 0.077 Uiso calc PR 0.45(2) A 2
H H32D 0.4375 0.867 0.4346 0.077 Uiso calc PR 0.45(2) A 2
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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 0.006 '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
O1 Mo1 Cl2 . . 179.21(10) ?
O1 Mo1 Cl1 . . 88.22(10) ?
Cl2 Mo1 Cl1 . . 92.44(5) ?
O1 Mo1 Cl3 . . 88.34(10) ?
Cl2 Mo1 Cl3 . . 91.01(5) ?
Cl1 Mo1 Cl3 . . 176.50(6) ?
O1 Mo1 P1 . . 89.05(9) ?
Cl2 Mo1 P1 . . 90.49(5) ?
Cl1 Mo1 P1 . . 91.92(5) ?
Cl3 Mo1 P1 . . 88.66(4) ?
O1 Mo1 P2 . . 89.76(8) ?
Cl2 Mo1 P2 . . 90.67(4) ?
Cl1 Mo1 P2 . . 90.94(5) ?
Cl3 Mo1 P2 . . 88.41(4) ?
P1 Mo1 P2 . . 176.87(5) ?
C7 P1 C1 . . 102.7(2) ?
C7 P1 C13 . . 103.8(3) ?
C1 P1 C13 . . 101.9(3) ?
C7 P1 Mo1 . . 113.20(16) ?
C1 P1 Mo1 . . 119.23(19) ?
C13 P1 Mo1 . . 114.15(18) ?
C27 P2 C21 . . 104.1(2) ?
C27 P2 C15 . . 102.5(2) ?
C21 P2 C15 . . 101.7(2) ?
C27 P2 Mo1 . . 114.84(16) ?
C21 P2 Mo1 . . 111.36(16) ?
C15 P2 Mo1 . . 120.40(17) ?
C29 O1 C32 . . 108.9(15) ?
C29A O1 C32 . . 104.0(14) ?
C29 O1 C32A . . 113.6(15) ?
C29A O1 C32A . . 108.5(16) ?
C29 O1 Mo1 . . 123.2(9) ?
C29A O1 Mo1 . . 128.2(10) ?
C32 O1 Mo1 . . 127.6(11) ?
C32A O1 Mo1 . . 122.9(12) ?
C2 C1 C6 . . 118.3(5) ?
C2 C1 P1 . . 121.5(4) ?
C6 C1 P1 . . 120.2(4) ?
C1 C2 C3 . . 121.1(6) ?
C1 C2 H2A . . 119.5 ?
C3 C2 H2A . . 119.5 ?
C4 C3 C2 . . 119.2(7) ?
C4 C3 H3A . . 120.4 ?
C2 C3 H3A . . 120.4 ?
C5 C4 C3 . . 120.0(6) ?
C5 C4 H4A . . 120 ?
C3 C4 H4A . . 120 ?
C6 C5 C4 . . 121.3(6) ?
C6 C5 H5A . . 119.3 ?
C4 C5 H5A . . 119.3 ?
C5 C6 C1 . . 120.1(6) ?
C5 C6 H6A . . 120 ?
C1 C6 H6A . . 120 ?
C12 C7 C8 . . 115.8(6) ?
C12 C7 P1 . . 121.3(5) ?
C8 C7 P1 . . 122.7(4) ?
C9 C8 C7 . . 122.1(7) ?
C9 C8 H8A . . 118.9 ?
C7 C8 H8A . . 118.9 ?
C10 C9 C8 . . 120.7(7) ?
C10 C9 H9A . . 119.7 ?
C8 C9 H9A . . 119.7 ?
C11 C10 C9 . . 118.7(7) ?
C11 C10 H10A . . 120.7 ?
C9 C10 H10A . . 120.7 ?
C10 C11 C12 . . 120.4(6) ?
C10 C11 H11A . . 119.8 ?
C12 C11 H11A . . 119.8 ?
C7 C12 C11 . . 122.2(7) ?
C7 C12 H12A . . 118.9 ?
C11 C12 H12A . . 118.9 ?
C14 C13 P1 . . 113.7(4) ?
C14 C13 H13A . . 108.8 ?
P1 C13 H13A . . 108.8 ?
C14 C13 H13B . . 108.8 ?
P1 C13 H13B . . 108.8 ?
H13A C13 H13B . . 107.7 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 C20 . . 119.4(5) ?
C16 C15 P2 . . 119.5(4) ?
C20 C15 P2 . . 121.1(4) ?
C15 C16 C17 . . 120.3(6) ?
C15 C16 H16A . . 119.8 ?
C17 C16 H16A . . 119.8 ?
C18 C17 C16 . . 119.4(6) ?
C18 C17 H17A . . 120.3 ?
C16 C17 H17A . . 120.3 ?
C19 C18 C17 . . 120.3(5) ?
C19 C18 H18A . . 119.8 ?
C17 C18 H18A . . 119.8 ?
C18 C19 C20 . . 120.8(6) ?
C18 C19 H19A . . 119.6 ?
C20 C19 H19A . . 119.6 ?
C19 C20 C15 . . 119.8(5) ?
C19 C20 H20A . . 120.1 ?
C15 C20 H20A . . 120.1 ?
C26 C21 C22 . . 117.8(5) ?
C26 C21 P2 . . 120.3(4) ?
C22 C21 P2 . . 121.8(4) ?
C23 C22 C21 . . 120.8(5) ?
C23 C22 H22A . . 119.6 ?
C21 C22 H22A . . 119.6 ?
C24 C23 C22 . . 120.4(6) ?
C24 C23 H23A . . 119.8 ?
C22 C23 H23A . . 119.8 ?
C25 C24 C23 . . 119.6(6) ?
C25 C24 H24A . . 120.2 ?
C23 C24 H24A . . 120.2 ?
C24 C25 C26 . . 120.9(6) ?
C24 C25 H25A . . 119.6 ?
C26 C25 H25A . . 119.6 ?
C21 C26 C25 . . 120.6(6) ?
C21 C26 H26A . . 119.7 ?
C25 C26 H26A . . 119.7 ?
C28 C27 P2 . . 113.6(4) ?
C28 C27 H27A . . 108.8 ?
P2 C27 H27A . . 108.8 ?
C28 C27 H27B . . 108.8 ?
P2 C27 H27B . . 108.8 ?
H27A C27 H27B . . 107.7 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O1 C29 C30 . . 105.5(14) ?
O1 C29 H29A . . 110.6 ?
C30 C29 H29A . . 110.6 ?
O1 C29 H29B . . 110.6 ?
C30 C29 H29B . . 110.6 ?
H29A C29 H29B . . 108.8 ?
C29 C30 C31 . . 103.3(18) ?
C29 C30 H30A . . 111.1 ?
C31 C30 H30A . . 111.1 ?
C29 C30 H30B . . 111.1 ?
C31 C30 H30B . . 111.1 ?
H30A C30 H30B . . 109.1 ?
C32 C31 C30 . . 104.0(19) ?
C32 C31 H31A . . 111 ?
C30 C31 H31A . . 111 ?
C32 C31 H31B . . 111 ?
C30 C31 H31B . . 111 ?
H31A C31 H31B . . 109 ?
O1 C32 C31 . . 107.4(17) ?
O1 C32 H32A . . 110.2 ?
C31 C32 H32A . . 110.2 ?
O1 C32 H32B . . 110.2 ?
C31 C32 H32B . . 110.2 ?
H32A C32 H32B . . 108.5 ?
O1 C29A C30A . . 105.3(18) ?
O1 C29A H29C . . 110.7 ?
C30A C29A H29C . . 110.7 ?
O1 C29A H29D . . 110.7 ?
C30A C29A H29D . . 110.7 ?
H29C C29A H29D . . 108.8 ?
C31A C30A C29A . . 100(2) ?
C31A C30A H30C . . 111.8 ?
C29A C30A H30C . . 111.8 ?
C31A C30A H30D . . 111.8 ?
C29A C30A H30D . . 111.8 ?
H30C C30A H30D . . 109.5 ?
C30A C31A C32A . . 104(2) ?
C30A C31A H31C . . 110.9 ?
C32A C31A H31C . . 110.9 ?
C30A C31A H31D . . 110.9 ?
C32A C31A H31D . . 110.9 ?
H31C C31A H31D . . 108.9 ?
O1 C32A C31A . . 105(2) ?
O1 C32A H32C . . 110.7 ?
C31A C32A H32C . . 110.7 ?
O1 C32A H32D . . 110.7 ?
C31A C32A H32D . . 110.7 ?
H32C C32A H32D . . 108.8 ?
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 O1 . 2.206(3) y
Mo1 Cl1 . 2.3871(13) y
Mo1 Cl2 . 2.3822(13) y
Mo1 Cl3 . 2.4126(13) y
Mo1 P1 . 2.5964(14) y
Mo1 P2 . 2.5974(13) y
P1 C7 . 1.824(6) ?
P1 C1 . 1.830(5) ?
P1 C13 . 1.840(5) ?
P2 C27 . 1.818(5) ?
P2 C21 . 1.830(5) ?
P2 C15 . 1.838(5) ?
O1 C29 . 1.434(15) ?
O1 C29A . 1.453(16) ?
O1 C32 . 1.455(15) ?
O1 C32A . 1.459(17) ?
C1 C2 . 1.366(7) ?
C1 C6 . 1.389(7) ?
C2 C3 . 1.390(8) ?
C2 H2A . 0.95 ?
C3 C4 . 1.358(9) ?
C3 H3A . 0.95 ?
C4 C5 . 1.359(9) ?
C4 H4A . 0.95 ?
C5 C6 . 1.355(8) ?
C5 H5A . 0.95 ?
C6 H6A . 0.95 ?
C7 C12 . 1.358(8) ?
C7 C8 . 1.373(8) ?
C8 C9 . 1.364(9) ?
C8 H8A . 0.95 ?
C9 C10 . 1.352(9) ?
C9 H9A . 0.95 ?
C10 C11 . 1.341(8) ?
C10 H10A . 0.95 ?
C11 C12 . 1.381(9) ?
C11 H11A . 0.95 ?
C12 H12A . 0.95 ?
C13 C14 . 1.498(8) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.359(7) ?
C15 C20 . 1.371(7) ?
C16 C17 . 1.391(7) ?
C16 H16A . 0.95 ?
C17 C18 . 1.356(8) ?
C17 H17A . 0.95 ?
C18 C19 . 1.348(7) ?
C18 H18A . 0.95 ?
C19 C20 . 1.371(7) ?
C19 H19A . 0.95 ?
C20 H20A . 0.95 ?
C21 C26 . 1.364(7) ?
C21 C22 . 1.370(7) ?
C22 C23 . 1.368(7) ?
C22 H22A . 0.95 ?
C23 C24 . 1.358(8) ?
C23 H23A . 0.95 ?
C24 C25 . 1.326(7) ?
C24 H24A . 0.95 ?
C25 C26 . 1.380(7) ?
C25 H25A . 0.95 ?
C26 H26A . 0.95 ?
C27 C28 . 1.514(7) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.499(17) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.510(16) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.464(16) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C29A C30A . 1.514(18) ?
C29A H29C . 0.99 ?
C29A H29D . 0.99 ?
C30A C31A . 1.506(17) ?
C30A H30C . 0.99 ?
C30A H30D . 0.99 ?
C31A C32A . 1.509(18) ?
C31A H31C . 0.99 ?
C31A H31D . 0.99 ?
C32A H32C . 0.99 ?
C32A H32D . 0.99 ?
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
O1 Mo1 P1 C7 . . . . 11.0(2) ?
Cl2 Mo1 P1 C7 . . . . -169.7(2) ?
Cl1 Mo1 P1 C7 . . . . -77.2(2) ?
Cl3 Mo1 P1 C7 . . . . 99.3(2) ?
O1 Mo1 P1 C1 . . . . 131.9(2) ?
Cl2 Mo1 P1 C1 . . . . -48.8(2) ?
Cl1 Mo1 P1 C1 . . . . 43.7(2) ?
Cl3 Mo1 P1 C1 . . . . -139.8(2) ?
O1 Mo1 P1 C13 . . . . -107.4(2) ?
Cl2 Mo1 P1 C13 . . . . 71.9(2) ?
Cl1 Mo1 P1 C13 . . . . 164.4(2) ?
Cl3 Mo1 P1 C13 . . . . -19.1(2) ?
O1 Mo1 P2 C27 . . . . 108.1(2) ?
Cl2 Mo1 P2 C27 . . . . -71.3(2) ?
Cl1 Mo1 P2 C27 . . . . -163.7(2) ?
Cl3 Mo1 P2 C27 . . . . 19.7(2) ?
O1 Mo1 P2 C21 . . . . -9.9(2) ?
Cl2 Mo1 P2 C21 . . . . 170.76(18) ?
Cl1 Mo1 P2 C21 . . . . 78.31(18) ?
Cl3 Mo1 P2 C21 . . . . -98.26(18) ?
O1 Mo1 P2 C15 . . . . -128.8(2) ?
Cl2 Mo1 P2 C15 . . . . 51.90(18) ?
Cl1 Mo1 P2 C15 . . . . -40.55(18) ?
Cl3 Mo1 P2 C15 . . . . 142.89(18) ?
Cl1 Mo1 O1 C29 . . . . -180(2) ?
Cl3 Mo1 O1 C29 . . . . 0(2) ?
P1 Mo1 O1 C29 . . . . 89(2) ?
P2 Mo1 O1 C29 . . . . -89(2) ?
Cl1 Mo1 O1 C29A . . . . 179(3) ?
Cl3 Mo1 O1 C29A . . . . -2(3) ?
P1 Mo1 O1 C29A . . . . 87(3) ?
P2 Mo1 O1 C29A . . . . -90(3) ?
Cl1 Mo1 O1 C32 . . . . -6(3) ?
Cl3 Mo1 O1 C32 . . . . 173(3) ?
P1 Mo1 O1 C32 . . . . -98(3) ?
P2 Mo1 O1 C32 . . . . 85(3) ?
Cl1 Mo1 O1 C32A . . . . 7(4) ?
Cl3 Mo1 O1 C32A . . . . -173(4) ?
P1 Mo1 O1 C32A . . . . -85(4) ?
P2 Mo1 O1 C32A . . . . 98(4) ?
C7 P1 C1 C2 . . . . 128.5(5) ?
C13 P1 C1 C2 . . . . -124.3(5) ?
Mo1 P1 C1 C2 . . . . 2.4(6) ?
C7 P1 C1 C6 . . . . -52.0(5) ?
C13 P1 C1 C6 . . . . 55.3(5) ?
Mo1 P1 C1 C6 . . . . -178.0(4) ?
C6 C1 C2 C3 . . . . -0.9(10) ?
P1 C1 C2 C3 . . . . 178.7(6) ?
C1 C2 C3 C4 . . . . -0.6(12) ?
C2 C3 C4 C5 . . . . 1.6(12) ?
C3 C4 C5 C6 . . . . -1.2(11) ?
C4 C5 C6 C1 . . . . -0.3(10) ?
C2 C1 C6 C5 . . . . 1.3(9) ?
P1 C1 C6 C5 . . . . -178.2(5) ?
C1 P1 C7 C12 . . . . -47.7(6) ?
C13 P1 C7 C12 . . . . -153.6(5) ?
Mo1 P1 C7 C12 . . . . 82.1(5) ?
C1 P1 C7 C8 . . . . 137.5(5) ?
C13 P1 C7 C8 . . . . 31.6(6) ?
Mo1 P1 C7 C8 . . . . -92.7(5) ?
C12 C7 C8 C9 . . . . 1.4(10) ?
P1 C7 C8 C9 . . . . 176.5(5) ?
C7 C8 C9 C10 . . . . -0.5(12) ?
C8 C9 C10 C11 . . . . -1.4(11) ?
C9 C10 C11 C12 . . . . 2.3(11) ?
C8 C7 C12 C11 . . . . -0.5(11) ?
P1 C7 C12 C11 . . . . -175.6(6) ?
C10 C11 C12 C7 . . . . -1.4(12) ?
C7 P1 C13 C14 . . . . 168.8(4) ?
C1 P1 C13 C14 . . . . 62.4(5) ?
Mo1 P1 C13 C14 . . . . -67.6(5) ?
C27 P2 C15 C16 . . . . -58.1(5) ?
C21 P2 C15 C16 . . . . 49.4(5) ?
Mo1 P2 C15 C16 . . . . 173.0(4) ?
C27 P2 C15 C20 . . . . 122.9(4) ?
C21 P2 C15 C20 . . . . -129.7(4) ?
Mo1 P2 C15 C20 . . . . -6.1(5) ?
C20 C15 C16 C17 . . . . -0.2(8) ?
P2 C15 C16 C17 . . . . -179.3(4) ?
C15 C16 C17 C18 . . . . 1.8(9) ?
C16 C17 C18 C19 . . . . -1.9(9) ?
C17 C18 C19 C20 . . . . 0.3(9) ?
C18 C19 C20 C15 . . . . 1.3(9) ?
C16 C15 C20 C19 . . . . -1.3(8) ?
P2 C15 C20 C19 . . . . 177.8(4) ?
C27 P2 C21 C26 . . . . 150.8(5) ?
C15 P2 C21 C26 . . . . 44.6(5) ?
Mo1 P2 C21 C26 . . . . -84.9(5) ?
C27 P2 C21 C22 . . . . -33.3(5) ?
C15 P2 C21 C22 . . . . -139.5(4) ?
Mo1 P2 C21 C22 . . . . 91.0(4) ?
C26 C21 C22 C23 . . . . -0.1(8) ?
P2 C21 C22 C23 . . . . -176.1(4) ?
C21 C22 C23 C24 . . . . -0.6(9) ?
C22 C23 C24 C25 . . . . 0.7(9) ?
C23 C24 C25 C26 . . . . -0.1(9) ?
C22 C21 C26 C25 . . . . 0.7(8) ?
P2 C21 C26 C25 . . . . 176.7(4) ?
C24 C25 C26 C21 . . . . -0.6(9) ?
C21 P2 C27 C28 . . . . -169.0(4) ?
C15 P2 C27 C28 . . . . -63.3(4) ?
Mo1 P2 C27 C28 . . . . 69.0(4) ?
C32 O1 C29 C30 . . . . 17(4) ?
C32A O1 C29 C30 . . . . 5(5) ?
Mo1 O1 C29 C30 . . . . -168.8(15) ?
O1 C29 C30 C31 . . . . -30(4) ?
C29 C30 C31 C32 . . . . 33(4) ?
C29 O1 C32 C31 . . . . 4(5) ?
C29A O1 C32 C31 . . . . 6(5) ?
C32A O1 C32 C31 . . . . 120(18) ?
Mo1 O1 C32 C31 . . . . -170.0(17) ?
C30 C31 C32 O1 . . . . -23(4) ?
C32 O1 C29A C30A . . . . -11(4) ?
C32A O1 C29A C30A . . . . -22(5) ?
Mo1 O1 C29A C30A . . . . 165.2(15) ?
O1 C29A C30A C31A . . . . 38(4) ?
C29A C30A C31A C32A . . . . -39(4) ?
C29 O1 C32A C31A . . . . -4(6) ?
C29A O1 C32A C31A . . . . -3(6) ?
C32 O1 C32A C31A . . . . -73(13) ?
Mo1 O1 C32A C31A . . . . 170(2) ?
C30A C31A C32A O1 . . . . 27(5) ?
