#------------------------------------------------------------------------------
#$Date: 2021-08-11 05:15:44 +0300 (Wed, 11 Aug 2021) $
#$Revision: 268023 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/38/2243897.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_2243897
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) (C21 H21 O3 P) (C O)2], C H2 Cl2'
_chemical_formula_moiety         'C31 H31 Mo O6 P, C H2 Cl2'
_chemical_formula_sum            'C32 H33 Cl2 Mo O6 P'
_chemical_formula_weight         711.39
_chemical_name_common            CpMo(CO)2(P(4-MeOPh)3)(COEt)
_chemical_name_systematic
'Dicarbonyl(η⁵-cyclopentadienyl)propionyl[tris(4-methoxyphenyl)phosphane-κP]molybdenum(II) dichloromethane solvate'
_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                97.660(2)
_cell_angle_beta                 104.759(2)
_cell_angle_gamma                107.081(2)
_cell_formula_units_Z            2
_cell_length_a                   10.5308(6)
_cell_length_b                   12.1305(7)
_cell_length_c                   13.6154(8)
_cell_measurement_reflns_used    9554
_cell_measurement_temperature    170.(2)
_cell_measurement_theta_max      36.2946
_cell_measurement_theta_min      3.0250
_cell_volume                     1566.43(16)
_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  0.0287
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81820
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'sealed tube'
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Krause et al., 2015)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         9578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0202
_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)+(0.0226P)²+0.7135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                9053
_reflns_number_total             9578
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jq2008sup1.cif
_cod_data_source_block           3
_cod_database_code               2243897
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 0.52042(2) 0.25393(2) 0.09427(2) 0.01619(3) Uani d 1.0 . .
P P1 0.51816(3) 0.35557(2) 0.26360(2) 0.01580(5) Uani d 1.0 . .
O O1 0.68635(12) 0.51311(8) 0.09342(8) 0.0368(2) Uani d 1.0 . .
O O2 0.71687(11) 0.15626(9) 0.24292(8) 0.0355(2) Uani d 1.0 . .
O O3 0.65766(10) 0.19845(9) -0.07044(7) 0.0330(2) Uani d 1.0 . .
O O4 0.07178(10) 0.57231(9) 0.24125(8) 0.0335(2) Uani d 1.0 . .
O O5 0.41490(10) 0.06671(8) 0.57748(7) 0.03008(19) Uani d 1.0 . .
O O6 1.00779(9) 0.78117(8) 0.52048(7) 0.03004(19) Uani d 1.0 . .
C C1 0.62823(12) 0.41791(10) 0.09761(9) 0.0227(2) Uani d 1.0 . .
C C2 0.64709(12) 0.19679(10) 0.19028(8) 0.0220(2) Uani d 1.0 . .
C C3 0.68821(12) 0.24759(10) 0.02074(9) 0.0233(2) Uani d 1.0 . .
C C4 0.84445(13) 0.30859(12) 0.07936(10) 0.0301(2) Uani d 1.0 . .
H H4A 0.878597 0.383496 0.057367 0.036 Uiso calc 1.0 . .
H H4B 0.857453 0.328655 0.154986 0.036 Uiso calc 1.0 . .
C C5 0.93197(15) 0.23248(14) 0.06042(13) 0.0385(3) Uani d 1.0 . .
H H5A 0.909437 0.164404 0.092354 0.058 Uiso calc 1.0 . .
H H5B 1.031399 0.27963 0.091479 0.058 Uiso calc 1.0 . .
H H5C 0.911323 0.204489 -0.01474 0.058 Uiso calc 1.0 . .
C C6 0.32457(13) 0.07480(10) 0.03752(10) 0.0266(2) Uani d 1.0 . .
H H6 0.313597 0.0047 0.069965 0.032 Uiso calc 1.0 . .
C C7 0.27424(12) 0.16854(10) 0.05911(9) 0.0246(2) Uani d 1.0 . .
H H7 0.222345 0.176265 0.110302 0.03 Uiso calc 1.0 . .
C C8 0.29947(13) 0.24425(11) -0.00983(10) 0.0272(2) Uani d 1.0 . .
H H8 0.266202 0.312821 -0.017144 0.033 Uiso calc 1.0 . .
C C9 0.36793(14) 0.19845(12) -0.07342(9) 0.0309(3) Uani d 1.0 . .
H H9 0.388632 0.227539 -0.13493 0.037 Uiso calc 1.0 . .
C C10 0.38374(14) 0.09369(11) -0.04378(10) 0.0306(3) Uani d 1.0 . .
H H10 0.418501 0.037449 -0.080607 0.037 Uiso calc 1.0 . .
C C11 0.37443(11) 0.41395(9) 0.25087(8) 0.01780(18) Uani d 1.0 . .
C C12 0.35998(12) 0.49063(10) 0.18422(9) 0.0226(2) Uani d 1.0 . .
H H12 0.419737 0.505677 0.142103 0.027 Uiso calc 1.0 . .
C C13 0.26014(12) 0.54555(11) 0.17798(9) 0.0237(2) Uani d 1.0 . .
H H13 0.252561 0.598157 0.132747 0.028 Uiso calc 1.0 . .
C C14 0.17141(12) 0.52242(10) 0.23893(9) 0.0227(2) Uani d 1.0 . .
C C15 0.18237(12) 0.44423(11) 0.30402(9) 0.0248(2) Uani d 1.0 . .
H H15 0.120263 0.426933 0.344156 0.03 Uiso calc 1.0 . .
C C16 0.28358(12) 0.39144(10) 0.31053(9) 0.02147(19) Uani d 1.0 . .
H H16 0.291252 0.339271 0.356177 0.026 Uiso calc 1.0 . .
C C17 0.05341(16) 0.65233(14) 0.17571(14) 0.0397(3) Uani d 1.0 . .
H H17A 0.141582 0.718094 0.192016 0.06 Uiso calc 1.0 . .
H H17B -0.018996 0.683173 0.187415 0.06 Uiso calc 1.0 . .
H H17C 0.025013 0.610782 0.102594 0.06 Uiso calc 1.0 . .
C C18 0.49824(11) 0.26789(9) 0.36153(8) 0.01745(17) Uani d 1.0 . .
C C19 0.40076(12) 0.15263(10) 0.33211(9) 0.0235(2) Uani d 1.0 . .
H H19 0.351772 0.118227 0.26037 0.028 Uiso calc 1.0 . .
C C20 0.37468(13) 0.08818(10) 0.40562(9) 0.0253(2) Uani d 1.0 . .
H H20 0.306101 0.011206 0.384356 0.03 Uiso calc 1.0 . .
C C21 0.44904(12) 0.13610(10) 0.51117(8) 0.02071(19) Uani d 1.0 . .
C C22 0.54956(12) 0.24834(10) 0.54166(8) 0.02109(19) Uani d 1.0 . .
H H22 0.602748 0.280472 0.612987 0.025 Uiso calc 1.0 . .
C C23 0.57210(11) 0.31379(10) 0.46696(8) 0.02006(19) Uani d 1.0 . .
H H23 0.639338 0.391388 0.488536 0.024 Uiso calc 1.0 . .
C C24 0.48069(19) 0.11574(13) 0.68676(10) 0.0395(3) Uani d 1.0 . .
H H24A 0.443749 0.058545 0.725802 0.059 Uiso calc 1.0 . .
H H24B 0.461623 0.188617 0.7061 0.059 Uiso calc 1.0 . .
H H24C 0.581792 0.133654 0.703274 0.059 Uiso calc 1.0 . .
C C25 0.66885(11) 0.48601(9) 0.33776(8) 0.01716(17) Uani d 1.0 . .
C C26 0.65268(12) 0.58564(10) 0.39084(9) 0.0221(2) Uani d 1.0 . .
H H26 0.561347 0.586707 0.38549 0.027 Uiso calc 1.0 . .
C C27 0.76725(12) 0.68248(10) 0.45087(9) 0.0241(2) Uani d 1.0 . .
H H27 0.75409 0.749483 0.485784 0.029 Uiso calc 1.0 . .
C C28 0.90179(12) 0.68197(10) 0.46023(8) 0.02111(19) Uani d 1.0 . .
C C29 0.92037(12) 0.58325(11) 0.40946(9) 0.0246(2) Uani d 1.0 . .
H H29 1.011851 0.581542 0.416595 0.03 Uiso calc 1.0 . .
C C30 0.80430(12) 0.48711(10) 0.34821(9) 0.0231(2) Uani d 1.0 . .
H H30 0.817702 0.420618 0.312657 0.028 Uiso calc 1.0 . .
C C31 1.14412(14) 0.79549(14) 0.51248(11) 0.0366(3) Uani d 1.0 . .
H H31A 1.178982 0.737871 0.54421 0.055 Uiso calc 1.0 . .
H H31B 1.207379 0.875805 0.548891 0.055 Uiso calc 1.0 . .
H H31C 1.139505 0.782624 0.438867 0.055 Uiso calc 1.0 . .
C C32 -0.0396(2) 0.01902(17) 0.26603(16) 0.0533(4) Uani d 1.0 . .
H H32A 0.017643 0.101022 0.305243 0.064 Uiso calc 0.532(15) A 1
H H32B -0.133229 0.018994 0.22801 0.064 Uiso calc 0.532(15) A 1
H H32C -0.117475 0.043473 0.229775 0.064 Uiso calc 0.468(15) A 2
H H32D 0.030037 0.088435 0.319629 0.064 Uiso calc 0.468(15) A 2
Cl Cl1A -0.0560(9) -0.0707(4) 0.3518(4) 0.0661(11) Uani d 0.532(15) A 1
Cl Cl1B -0.1046(5) -0.0962(5) 0.3280(3) 0.0714(6) Uani d 0.468(15) A 2
Cl Cl2 0.03837(4) -0.02605(4) 0.17571(4) 0.05013(10) Uani d 1.0 . .
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'
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 0.0060 '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 . . 106.36(5) y
C1 Mo1 C3 . . 72.49(4) y
C2 Mo1 C3 . . 74.79(4) y
C2 Mo1 C9 . . 140.57(5) ?
C1 Mo1 C9 . . 100.33(5) ?
C3 Mo1 C9 . . 86.50(5) ?
C2 Mo1 C10 . . 106.27(5) ?
C1 Mo1 C10 . . 131.51(5) ?
C3 Mo1 C10 . . 82.71(5) ?
C9 Mo1 C10 . . 35.86(5) ?
C2 Mo1 C8 . . 153.82(5) ?
C1 Mo1 C8 . . 99.03(5) ?
C3 Mo1 C8 . . 120.03(4) ?
C9 Mo1 C8 . . 35.30(5) ?
C10 Mo1 C8 . . 58.80(5) ?
C2 Mo1 C6 . . 96.95(5) ?
C1 Mo1 C6 . . 156.61(5) ?
C3 Mo1 C6 . . 112.97(4) ?
C9 Mo1 C6 . . 58.69(5) ?
C10 Mo1 C6 . . 34.97(5) ?
C8 Mo1 C6 . . 58.10(4) ?
C2 Mo1 C7 . . 119.76(5) ?
C1 Mo1 C7 . . 127.63(5) ?
C3 Mo1 C7 . . 140.20(4) ?
C9 Mo1 C7 . . 58.32(4) ?
C10 Mo1 C7 . . 58.06(4) ?
C8 Mo1 C7 . . 34.79(4) ?
C6 Mo1 C7 . . 34.56(4) ?
C1 Mo1 P1 . . 79.97(3) y
C2 Mo1 P1 . . 79.79(3) y
C3 Mo1 P1 . . 134.90(3) y
C9 Mo1 P1 . . 133.97(4) ?
C10 Mo1 P1 . . 140.75(3) ?
C8 Mo1 P1 . . 98.76(3) ?
C6 Mo1 P1 . . 106.54(3) ?
C7 Mo1 P1 . . 84.85(3) ?
C25 P1 C18 . . 102.11(5) ?
C25 P1 C11 . . 101.79(5) ?
C18 P1 C11 . . 102.80(5) ?
C25 P1 Mo1 . . 117.73(3) ?
C18 P1 Mo1 . . 117.30(3) ?
C11 P1 Mo1 . . 112.88(3) ?
C14 O4 C17 . . 118.55(10) ?
C21 O5 C24 . . 117.63(10) ?
C28 O6 C31 . . 117.18(10) ?
O1 C1 Mo1 . . 175.82(11) ?
O2 C2 Mo1 . . 175.76(10) ?
O3 C3 C4 . . 116.42(11) ?
O3 C3 Mo1 . . 120.75(9) ?
C4 C3 Mo1 . . 122.76(8) ?
C5 C4 C3 . . 113.12(11) ?
C5 C4 H4A . . 109.0 ?
C3 C4 H4A . . 109.0 ?
C5 C4 H4B . . 109.0 ?
C3 C4 H4B . . 109.0 ?
H4A C4 H4B . . 107.8 ?
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 ?
C10 C6 C7 . . 107.57(11) ?
C10 C6 Mo1 . . 70.11(7) ?
C7 C6 Mo1 . . 72.73(7) ?
C10 C6 H6 . . 126.1 ?
C7 C6 H6 . . 126.1 ?
Mo1 C6 H6 . . 126.1 ?
C6 C7 C8 . . 108.64(11) ?
C6 C7 Mo1 . . 72.71(7) ?
C8 C7 Mo1 . . 71.55(7) ?
C6 C7 H7 . . 125.6 ?
C8 C7 H7 . . 125.6 ?
Mo1 C7 H7 . . 125.6 ?
C9 C8 C7 . . 107.71(11) ?
C9 C8 Mo1 . . 70.54(7) ?
C7 C8 Mo1 . . 73.66(7) ?
C9 C8 H8 . . 126.0 ?
C7 C8 H8 . . 126.0 ?
Mo1 C8 H8 . . 126.0 ?
C8 C9 C10 . . 107.85(11) ?
C8 C9 Mo1 . . 74.16(7) ?
C10 C9 Mo1 . . 72.52(7) ?
C8 C9 H9 . . 125.8 ?
C10 C9 H9 . . 125.8 ?
Mo1 C9 H9 . . 125.8 ?
C6 C10 C9 . . 108.20(11) ?
C6 C10 Mo1 . . 74.93(7) ?
C9 C10 Mo1 . . 71.62(7) ?
C6 C10 H10 . . 125.7 ?
C9 C10 H10 . . 125.7 ?
Mo1 C10 H10 . . 125.7 ?
C12 C11 C16 . . 118.13(10) ?
C12 C11 P1 . . 119.07(8) ?
C16 C11 P1 . . 122.64(8) ?
C13 C12 C11 . . 121.61(10) ?
C13 C12 H12 . . 119.2 ?
C11 C12 H12 . . 119.2 ?
C12 C13 C14 . . 119.18(10) ?
C12 C13 H13 . . 120.4 ?
C14 C13 H13 . . 120.4 ?
O4 C14 C15 . . 115.39(10) ?
O4 C14 C13 . . 124.68(11) ?
C15 C14 C13 . . 119.93(10) ?
C16 C15 C14 . . 120.25(10) ?
C16 C15 H15 . . 119.9 ?
C14 C15 H15 . . 119.9 ?
C15 C16 C11 . . 120.87(10) ?
C15 C16 H16 . . 119.6 ?
C11 C16 H16 . . 119.6 ?
O4 C17 H17A . . 109.5 ?
O4 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
O4 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 117.86(10) ?
C23 C18 P1 . . 122.10(8) ?
C19 C18 P1 . . 119.96(8) ?
C20 C19 C18 . . 121.19(10) ?
C20 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C19 C20 C21 . . 120.10(10) ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
O5 C21 C22 . . 124.58(10) ?
O5 C21 C20 . . 115.76(10) ?
C22 C21 C20 . . 119.66(10) ?
C21 C22 C23 . . 119.65(10) ?
C21 C22 H22 . . 120.2 ?
C23 C22 H22 . . 120.2 ?
C18 C23 C22 . . 121.48(10) ?
C18 C23 H23 . . 119.3 ?
C22 C23 H23 . . 119.3 ?
O5 C24 H24A . . 109.5 ?
O5 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
O5 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C30 C25 C26 . . 117.80(10) ?
C30 C25 P1 . . 120.87(8) ?
C26 C25 P1 . . 121.23(8) ?
C27 C26 C25 . . 121.21(10) ?
C27 C26 H26 . . 119.4 ?
C25 C26 H26 . . 119.4 ?
C26 C27 C28 . . 120.13(10) ?
C26 C27 H27 . . 119.9 ?
C28 C27 H27 . . 119.9 ?
O6 C28 C29 . . 124.40(10) ?
O6 C28 C27 . . 115.94(10) ?
C29 C28 C27 . . 119.66(10) ?
C30 C29 C28 . . 119.63(10) ?
C30 C29 H29 . . 120.2 ?
C28 C29 H29 . . 120.2 ?
C29 C30 C25 . . 121.55(10) ?
C29 C30 H30 . . 119.2 ?
C25 C30 H30 . . 119.2 ?
O6 C31 H31A . . 109.5 ?
O6 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
O6 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
Cl1A C32 Cl2 . . 112.38(13) ?
Cl2 C32 Cl1B . . 111.88(16) ?
Cl1A C32 H32A . . 109.1 ?
Cl2 C32 H32A . . 109.1 ?
Cl1A C32 H32B . . 109.1 ?
Cl2 C32 H32B . . 109.1 ?
H32A C32 H32B . . 107.9 ?
Cl2 C32 H32C . . 109.2 ?
Cl1B C32 H32C . . 109.2 ?
Cl2 C32 H32D . . 109.2 ?
Cl1B C32 H32D . . 109.2 ?
H32C C32 H32D . . 107.9 ?
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 . 2.4745(3) y
Mo1 C1 . 1.9675(12) y
Mo1 C2 . 1.9658(12) y
Mo1 C3 . 2.2564(11) y
Mo1 C9 . 2.3092(12) ?
Mo1 C10 . 2.3210(12) ?
Mo1 C8 . 2.3562(12) ?
Mo1 C6 . 2.3833(12) ?
Mo1 C7 . 2.3835(11) ?
P1 C25 . 1.8232(11) ?
P1 C18 . 1.8283(11) ?
P1 C11 . 1.8307(11) ?
O1 C1 . 1.1540(15) ?
O2 C2 . 1.1547(15) ?
O3 C3 . 1.2192(14) ?
O4 C14 . 1.3612(14) ?
O4 C17 . 1.4246(17) ?
O5 C21 . 1.3576(13) ?
O5 C24 . 1.4298(16) ?
O6 C28 . 1.3595(13) ?
O6 C31 . 1.4287(16) ?
C3 C4 . 1.5329(17) ?
C4 C5 . 1.5251(19) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C10 . 1.4146(18) ?
C6 C7 . 1.4159(17) ?
C6 H6 . 1.0 ?
C7 C8 . 1.4172(17) ?
C7 H7 . 1.0 ?
C8 C9 . 1.4153(19) ?
C8 H8 . 1.0 ?
C9 C10 . 1.426(2) ?
C9 H9 . 1.0 ?
C10 H10 . 1.0 ?
C11 C12 . 1.3963(15) ?
C11 C16 . 1.3970(14) ?
C12 C13 . 1.3920(15) ?
C12 H12 . 0.95 ?
C13 C14 . 1.3942(16) ?
C13 H13 . 0.95 ?
C14 C15 . 1.3908(16) ?
C15 C16 . 1.3863(16) ?
C15 H15 . 0.95 ?
C16 H16 . 0.95 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C23 . 1.3925(14) ?
C18 C19 . 1.4026(15) ?
C19 C20 . 1.3823(16) ?
C19 H19 . 0.95 ?
C20 C21 . 1.3974(16) ?
C20 H20 . 0.95 ?
C21 C22 . 1.3876(15) ?
C22 C23 . 1.3959(15) ?
C22 H22 . 0.95 ?
C23 H23 . 0.95 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 C30 . 1.3928(15) ?
C25 C26 . 1.4009(14) ?
C26 C27 . 1.3830(15) ?
C26 H26 . 0.95 ?
C27 C28 . 1.3917(16) ?
C27 H27 . 0.95 ?
C28 C29 . 1.3914(16) ?
C29 C30 . 1.3905(16) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 Cl1A . 1.705(3) ?
C32 Cl2 . 1.7561(19) ?
C32 Cl1B . 1.783(4) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C32 H32C . 0.99 ?
C32 H32D . 0.99 ?
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
C31 H31B O5 1_665 0.98 2.58 3.4880(16) 154.6 y
C6 H6 O3 2_655 1.00 2.57 3.4555(16) 147.5 y
C8 H8 O1 2_665 1.00 2.45 3.2714(16) 138.7 y
C32 H32B O2 1_455 0.99 2.63 3.418(2) 137.0 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 . . . . -45.68(17) ?
Mo1 C3 C4 C5 . . . . 137.17(10) y
C10 C6 C7 C8 . . . . 1.13(13) ?
Mo1 C6 C7 C8 . . . . 62.95(8) ?
C10 C6 C7 Mo1 . . . . -61.82(8) ?
C6 C7 C8 C9 . . . . -0.97(13) ?
Mo1 C7 C8 C9 . . . . 62.73(8) ?
C6 C7 C8 Mo1 . . . . -63.70(8) ?
C7 C8 C9 C10 . . . . 0.43(14) ?
Mo1 C8 C9 C10 . . . . 65.20(9) ?
C7 C8 C9 Mo1 . . . . -64.78(8) ?
C7 C6 C10 C9 . . . . -0.86(14) ?
Mo1 C6 C10 C9 . . . . -64.38(8) ?
C7 C6 C10 Mo1 . . . . 63.52(8) ?
C8 C9 C10 C6 . . . . 0.27(14) ?
Mo1 C9 C10 C6 . . . . 66.56(9) ?
C8 C9 C10 Mo1 . . . . -66.29(9) ?
C25 P1 C11 C12 . . . . 71.91(9) ?
C18 P1 C11 C12 . . . . 177.41(9) ?
Mo1 P1 C11 C12 . . . . -55.25(9) ?
C25 P1 C11 C16 . . . . -103.61(10) ?
C18 P1 C11 C16 . . . . 1.89(10) ?
Mo1 P1 C11 C16 . . . . 129.22(8) ?
C16 C11 C12 C13 . . . . 1.21(17) ?
P1 C11 C12 C13 . . . . -174.52(9) ?
C11 C12 C13 C14 . . . . -0.71(18) ?
C17 O4 C14 C15 . . . . -179.30(12) ?
C17 O4 C14 C13 . . . . 1.31(19) ?
C12 C13 C14 O4 . . . . 178.64(11) ?
C12 C13 C14 C15 . . . . -0.72(18) ?
O4 C14 C15 C16 . . . . -177.78(11) ?
C13 C14 C15 C16 . . . . 1.64(18) ?
C14 C15 C16 C11 . . . . -1.13(18) ?
C12 C11 C16 C15 . . . . -0.28(17) ?
P1 C11 C16 C15 . . . . 175.28(9) ?
C25 P1 C18 C23 . . . . 10.34(10) ?
C11 P1 C18 C23 . . . . -94.92(9) ?
Mo1 P1 C18 C23 . . . . 140.61(8) ?
C25 P1 C18 C19 . . . . -173.09(9) ?
C11 P1 C18 C19 . . . . 81.66(10) ?
Mo1 P1 C18 C19 . . . . -42.82(10) ?
C23 C18 C19 C20 . . . . 2.47(17) ?
P1 C18 C19 C20 . . . . -174.25(10) ?
C18 C19 C20 C21 . . . . -2.02(19) ?
C24 O5 C21 C22 . . . . 4.22(18) ?
C24 O5 C21 C20 . . . . -175.32(12) ?
C19 C20 C21 O5 . . . . 179.25(11) ?
C19 C20 C21 C22 . . . . -0.32(18) ?
O5 C21 C22 C23 . . . . -177.41(11) ?
C20 C21 C22 C23 . . . . 2.11(17) ?
C19 C18 C23 C22 . . . . -0.64(16) ?
P1 C18 C23 C22 . . . . 176.00(8) ?
C21 C22 C23 C18 . . . . -1.63(17) ?
C18 P1 C25 C30 . . . . 86.31(10) ?
C11 P1 C25 C30 . . . . -167.65(9) ?
Mo1 P1 C25 C30 . . . . -43.70(10) ?
C18 P1 C25 C26 . . . . -90.06(10) ?
C11 P1 C25 C26 . . . . 15.98(10) ?
Mo1 P1 C25 C26 . . . . 139.94(8) ?
C30 C25 C26 C27 . . . . 0.61(17) ?
P1 C25 C26 C27 . . . . 177.08(9) ?
C25 C26 C27 C28 . . . . -0.54(18) ?
C31 O6 C28 C29 . . . . 14.43(17) ?
C31 O6 C28 C27 . . . . -165.75(12) ?
C26 C27 C28 O6 . . . . 179.75(11) ?
C26 C27 C28 C29 . . . . -0.42(18) ?
O6 C28 C29 C30 . . . . -178.90(11) ?
C27 C28 C29 C30 . . . . 1.28(18) ?
C28 C29 C30 C25 . . . . -1.22(19) ?
C26 C25 C30 C29 . . . . 0.27(17) ?
P1 C25 C30 C29 . . . . -176.21(9) ?

_cod_database_fobs_code 2243897
