#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/42/2224226.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_2224226
loop_
_publ_author_name
'Shultz, Ginger'
'Zakharov, Lev N.'
'Tyler, David R'
_publ_section_title
;Tetracarbonylbis(η⁵-cyclopentadienyl)bis[(dec-9-en-1-yl)diphenylphosphine]dimolybdenum(0)(Mo---Mo)
 tetrahydrofuran disolvate
;
_journal_coeditor_code           HB5140
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1545
_journal_paper_doi               10.1107/S1600536809046327
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Mo2 (C5 H5)2 (C22 H29 P)2 (C O)4], 2C4 H8 O1'
_chemical_formula_moiety         'C58 H68 Mo2 O4 P2, 2(C4 H8 O1)'
_chemical_formula_sum            'C66 H84 Mo2 O6 P2'
_chemical_formula_weight         1227.16
_chemical_name_systematic
;
Tetracarbonylbis(η⁵-cyclopentadienyl)bis[(dec-9-en-1-
yl)diphenylphosphine]dimolybdenum(0)(Mo---Mo) tetrahydrofuran
disolvate
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'Bruker SHELXTL 6.10'
_cell_angle_alpha                109.1660(10)
_cell_angle_beta                 98.0080(10)
_cell_angle_gamma                101.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2755(4)
_cell_length_b                   15.5660(5)
_cell_length_c                   18.8566(6)
_cell_measurement_reflns_used    6981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.46
_cell_measurement_theta_min      2.26
_cell_volume                     2990.20(17)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33790
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.17
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_correction_T_min  0.8980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.680
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         12955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0507P)²+2.7213P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                10237
_reflns_number_total             12955
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5140.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224226
_cod_database_fobs_code          2224226
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo Mo1 0.04404(3) 0.54395(2) 0.093859(16) 0.02578(8) Uani d . 1 . .
P P1 0.09180(8) 0.70546(6) 0.18453(5) 0.0290(2) Uani d . 1 . .
O O1 -0.1968(2) 0.60007(19) 0.04523(15) 0.0399(6) Uani d . 1 . .
O O2 0.2526(2) 0.64265(19) 0.03326(16) 0.0458(7) Uani d . 1 . .
C C1 0.0195(4) 0.3859(3) 0.0856(2) 0.0397(9) Uani d . 1 . .
H H1A -0.0125 0.3288 0.0373 0.048 Uiso calc R 1 . .
C C2 -0.0525(4) 0.4267(3) 0.1359(3) 0.0484(11) Uani d . 1 . .
H H2A -0.1437 0.4031 0.1303 0.058 Uiso calc R 1 . .
C C3 0.0289(4) 0.5008(3) 0.1992(2) 0.0469(11) Uani d . 1 . .
H H3A 0.0056 0.5380 0.2470 0.056 Uiso calc R 1 . .
C C4 0.1508(4) 0.5050(3) 0.1885(2) 0.0414(9) Uani d . 1 . .
H H4A 0.2284 0.5457 0.2272 0.050 Uiso calc R 1 . .
C C5 0.1446(4) 0.4336(3) 0.1179(2) 0.0387(9) Uani d . 1 . .
H H5A 0.2169 0.4160 0.0972 0.046 Uiso calc R 1 . .
C C6 -0.1050(3) 0.5791(2) 0.05908(19) 0.0310(8) Uani d . 1 . .
C C7 0.1711(3) 0.6050(2) 0.0525(2) 0.0342(8) Uani d . 1 . .
C C8 0.2490(3) 0.7483(3) 0.2454(2) 0.0358(8) Uani d . 1 . .
C C9 0.3483(4) 0.7917(3) 0.2219(3) 0.0482(10) Uani d . 1 . .
H H9A 0.3338 0.8052 0.1764 0.058 Uiso calc R 1 . .
C C10 0.4679(4) 0.8150(4) 0.2647(3) 0.0682(15) Uani d . 1 . .
H H10A 0.5351 0.8456 0.2490 0.082 Uiso calc R 1 . .
C C11 0.4899(5) 0.7941(4) 0.3301(3) 0.0768(18) Uani d . 1 . .
H H11A 0.5725 0.8085 0.3584 0.092 Uiso calc R 1 . .
C C12 0.3935(5) 0.7526(4) 0.3544(3) 0.0648(14) Uani d . 1 . .
H H12A 0.4092 0.7394 0.4000 0.078 Uiso calc R 1 . .
C C13 0.2728(4) 0.7296(3) 0.3127(2) 0.0468(10) Uani d . 1 . .
H H13A 0.2061 0.7010 0.3301 0.056 Uiso calc R 1 . .
C C14 -0.0038(3) 0.7368(3) 0.2558(2) 0.0321(8) Uani d . 1 . .
C C15 -0.1242(3) 0.6820(3) 0.2424(2) 0.0370(8) Uani d . 1 . .
H H15A -0.1557 0.6278 0.1966 0.044 Uiso calc R 1 . .
C C16 -0.1987(4) 0.7050(3) 0.2947(2) 0.0465(10) Uani d . 1 . .
H H16A -0.2806 0.6669 0.2847 0.056 Uiso calc R 1 . .
C C17 -0.1528(4) 0.7838(3) 0.3612(2) 0.0512(11) Uani d . 1 . .
H H17A -0.2032 0.7995 0.3975 0.061 Uiso calc R 1 . .
C C18 -0.0355(4) 0.8395(3) 0.3754(2) 0.0484(10) Uani d . 1 . .
H H18A -0.0053 0.8941 0.4211 0.058 Uiso calc R 1 . .
C C19 0.0400(4) 0.8165(3) 0.3232(2) 0.0402(9) Uani d . 1 . .
H H19A 0.1216 0.8552 0.3336 0.048 Uiso calc R 1 . .
C C20 0.0808(4) 0.7893(3) 0.1360(2) 0.0384(9) Uani d . 1 . .
H H20A 0.1410 0.7840 0.1022 0.046 Uiso calc R 1 . .
H H20B -0.0028 0.7674 0.1018 0.046 Uiso calc R 1 . .
C C21 0.1017(4) 0.8945(3) 0.1826(2) 0.0427(9) Uani d . 1 . .
H H21A 0.0458 0.9028 0.2190 0.051 Uiso calc R 1 . .
H H21B 0.1883 0.9212 0.2127 0.051 Uiso calc R 1 . .
C C22 0.0760(4) 0.9465(3) 0.1282(3) 0.0480(10) Uani d . 1 . .
H H22A 0.1381 0.9429 0.0957 0.058 Uiso calc R 1 . .
H H22B -0.0067 0.9135 0.0936 0.058 Uiso calc R 1 . .
C C23 0.0792(4) 1.0484(3) 0.1679(3) 0.0509(11) Uani d . 1 . .
H H23A 0.1638 1.0835 0.1989 0.061 Uiso calc R 1 . .
H H23B 0.0214 1.0533 0.2032 0.061 Uiso calc R 1 . .
C C24 0.0424(5) 1.0919(3) 0.1088(3) 0.0571(12) Uani d . 1 . .
H H24A 0.0990 1.0839 0.0728 0.069 Uiso calc R 1 . .
H H24B -0.0423 1.0560 0.0785 0.069 Uiso calc R 1 . .
C C25 0.0446(5) 1.1941(3) 0.1412(3) 0.0684(14) Uani d . 1 . .
H H25A 0.0225 1.2147 0.0979 0.082 Uiso calc R 1 . .
H H25B 0.1304 1.2305 0.1689 0.082 Uiso calc R 1 . .
C C26 -0.0423(6) 1.2185(4) 0.1961(4) 0.0849(18) Uani d . 1 . .
H H26A -0.0151 1.2039 0.2420 0.102 Uiso calc R 1 . .
H H26B -0.0343 1.2872 0.2134 0.102 Uiso calc R 1 . .
C C27 -0.1782(7) 1.1669(4) 0.1614(4) 0.093(2) Uani d . 1 . .
H H27A -0.1869 1.0986 0.1481 0.111 Uiso calc R 1 . .
H H27B -0.2264 1.1868 0.2012 0.111 Uiso calc R 1 . .
C C28 -0.2335(6) 1.1819(5) 0.0925(5) 0.098(2) Uani d . 1 . .
H H28A -0.2349 1.2449 0.0993 0.117 Uiso calc R 1 . .
C C29 -0.2788(7) 1.1222(6) 0.0261(5) 0.123(3) Uani d . 1 . .
H H29A -0.2802 1.0580 0.0156 0.147 Uiso calc R 1 . .
H H29B -0.3119 1.1411 -0.0138 0.147 Uiso calc R 1 . .
Mo Mo2 0.45151(3) 0.43825(2) 0.408367(16) 0.02669(9) Uani d . 1 . .
P P2 0.56343(9) 0.39119(7) 0.30767(5) 0.0320(2) Uani d . 1 . .
O O3 0.6040(3) 0.63647(19) 0.42382(15) 0.0410(6) Uani d . 1 . .
O O4 0.6224(3) 0.33879(19) 0.48002(15) 0.0445(7) Uani d . 1 . .
C C30 0.2469(3) 0.4366(3) 0.4266(2) 0.0375(9) Uani d . 1 . .
H H30A 0.2249 0.4754 0.4743 0.045 Uiso calc R 1 . .
C C31 0.2578(3) 0.4615(3) 0.3621(2) 0.0359(8) Uani d . 1 . .
H H31A 0.2438 0.5202 0.3555 0.043 Uiso calc R 1 . .
C C32 0.2811(3) 0.3847(3) 0.3056(2) 0.0345(8) Uani d . 1 . .
H H32A 0.2841 0.3790 0.2516 0.041 Uiso calc R 1 . .
C C33 0.2825(3) 0.3122(3) 0.3353(2) 0.0369(8) Uani d . 1 . .
H H33A 0.2862 0.2468 0.3058 0.044 Uiso calc R 1 . .
C C34 0.2619(3) 0.3446(3) 0.4103(2) 0.0380(9) Uani d . 1 . .
H H34A 0.2501 0.3066 0.4436 0.046 Uiso calc R 1 . .
C C35 0.5534(3) 0.5630(3) 0.42241(19) 0.0321(8) Uani d . 1 . .
C C36 0.5626(3) 0.3807(3) 0.4562(2) 0.0338(8) Uani d . 1 . .
C C37 0.5122(4) 0.2638(3) 0.2506(2) 0.0400(9) Uani d . 1 . .
C C38 0.5452(4) 0.2006(3) 0.2828(3) 0.0498(10) Uani d . 1 . .
H H38A 0.5983 0.2242 0.3326 0.060 Uiso calc R 1 . .
C C39 0.5025(5) 0.1046(3) 0.2441(3) 0.0601(12) Uani d . 1 . .
H H39A 0.5258 0.0627 0.2671 0.072 Uiso calc R 1 . .
C C40 0.4258(5) 0.0696(3) 0.1717(3) 0.0648(14) Uani d . 1 . .
H H40A 0.3977 0.0035 0.1445 0.078 Uiso calc R 1 . .
C C41 0.3899(5) 0.1303(4) 0.1389(3) 0.0648(13) Uani d . 1 . .
H H41A 0.3360 0.1060 0.0894 0.078 Uiso calc R 1 . .
C C42 0.4330(4) 0.2275(3) 0.1786(2) 0.0506(11) Uani d . 1 . .
H H42A 0.4077 0.2691 0.1560 0.061 Uiso calc R 1 . .
C C43 0.5537(3) 0.4431(3) 0.2330(2) 0.0339(8) Uani d . 1 . .
C C44 0.4886(3) 0.5112(3) 0.2358(2) 0.0376(9) Uani d . 1 . .
H H44A 0.4481 0.5311 0.2770 0.045 Uiso calc R 1 . .
C C45 0.4819(4) 0.5503(3) 0.1794(2) 0.0433(9) Uani d . 1 . .
H H45A 0.4364 0.5960 0.1818 0.052 Uiso calc R 1 . .
C C46 0.5419(4) 0.5224(3) 0.1198(2) 0.0500(11) Uani d . 1 . .
H H46A 0.5377 0.5490 0.0811 0.060 Uiso calc R 1 . .
C C47 0.6075(4) 0.4562(3) 0.1167(2) 0.0507(11) Uani d . 1 . .
H H47A 0.6489 0.4374 0.0759 0.061 Uiso calc R 1 . .
C C48 0.6136(4) 0.4167(3) 0.1725(2) 0.0438(10) Uani d . 1 . .
H H48A 0.6594 0.3709 0.1695 0.053 Uiso calc R 1 . .
C C49 0.7325(3) 0.4054(3) 0.3349(2) 0.0412(9) Uani d . 1 . .
H H49A 0.7481 0.3780 0.3747 0.049 Uiso calc R 1 . .
H H49B 0.7597 0.3687 0.2892 0.049 Uiso calc R 1 . .
C C50 0.8117(3) 0.5060(3) 0.3651(2) 0.0393(9) Uani d . 1 . .
H H50A 0.7835 0.5441 0.4097 0.047 Uiso calc R 1 . .
H H50B 0.8010 0.5330 0.3246 0.047 Uiso calc R 1 . .
C C51 0.9497(4) 0.5115(3) 0.3899(2) 0.0470(10) Uani d . 1 . .
H H51A 0.9596 0.4855 0.4311 0.056 Uiso calc R 1 . .
H H51B 0.9761 0.4713 0.3455 0.056 Uiso calc R 1 . .
C C52 1.0339(4) 0.6096(3) 0.4185(2) 0.0510(11) Uani d . 1 . .
H H52A 1.0187 0.6371 0.3787 0.061 Uiso calc R 1 . .
H H52B 1.1208 0.6050 0.4244 0.061 Uiso calc R 1 . .
C C53 1.0201(5) 0.6769(3) 0.4941(2) 0.0567(12) Uani d . 1 . .
H H53A 1.0220 0.6457 0.5321 0.068 Uiso calc R 1 . .
H H53B 0.9381 0.6904 0.4862 0.068 Uiso calc R 1 . .
C C54 1.1215(4) 0.7710(4) 0.5275(3) 0.0605(12) Uani d . 1 . .
H H54A 1.2036 0.7570 0.5319 0.073 Uiso calc R 1 . .
H H54B 1.1160 0.8038 0.4907 0.073 Uiso calc R 1 . .
C C55 1.1147(6) 0.8347(4) 0.6027(3) 0.0864(18) Uani d . 1 . .
H H55A 1.1250 0.8030 0.6400 0.104 Uiso calc R 1 . .
H H55B 1.0306 0.8452 0.5989 0.104 Uiso calc R 1 . .
C C56 1.2094(5) 0.9304(4) 0.6348(3) 0.0793(16) Uani d . 1 . .
H H56A 1.2919 0.9207 0.6279 0.095 Uiso calc R 1 . .
H H56B 1.1872 0.9684 0.6046 0.095 Uiso calc R 1 . .
C C57 1.2186(7) 0.9840(5) 0.7170(5) 0.114(2) Uani d . 1 . .
H H57A 1.2461 0.9548 0.7509 0.137 Uiso calc R 1 . .
C C58 1.1963(6) 1.0619(5) 0.7500(5) 0.103(2) Uani d . 1 . .
H H58A 1.1684 1.0960 0.7204 0.124 Uiso calc R 1 . .
H H58B 1.2074 1.0865 0.8044 0.124 Uiso calc R 1 . .
O O1S 1.2824(4) 1.1169(3) 0.9547(3) 0.1031(15) Uani d . 1 . .
O O2S 0.2211(5) 0.0400(4) 0.4745(3) 0.1144(16) Uani d . 1 . .
C C1S 1.4026(6) 1.1116(5) 0.9393(5) 0.108(2) Uani d . 1 . .
H H1SA 1.3957 1.0721 0.8849 0.130 Uiso calc R 1 . .
H H1SB 1.4461 1.0851 0.9730 0.130 Uiso calc R 1 . .
C C2S 1.4673(8) 1.2091(6) 0.9558(7) 0.166(4) Uani d . 1 . .
H H2SA 1.5225 1.2362 1.0077 0.199 Uiso calc R 1 . .
H H2SB 1.5184 1.2124 0.9177 0.199 Uiso calc R 1 . .
C C3S 1.3780(7) 1.2588(5) 0.9520(6) 0.141(4) Uani d . 1 . .
H H3SA 1.3555 1.2597 0.8996 0.170 Uiso calc R 1 . .
H H3SB 1.4089 1.3245 0.9892 0.170 Uiso calc R 1 . .
C C4S 1.2724(7) 1.2088(5) 0.9713(5) 0.112(3) Uani d . 1 . .
H H4SA 1.2731 1.2387 1.0265 0.135 Uiso calc R 1 . .
H H4SB 1.1941 1.2093 0.9405 0.135 Uiso calc R 1 . .
C C5S 0.3311(7) 0.0087(5) 0.4703(4) 0.094(2) Uani d . 1 . .
H H5SA 0.3108 -0.0608 0.4524 0.112 Uiso calc R 1 . .
H H5SB 0.3878 0.0349 0.5217 0.112 Uiso calc R 1 . .
C C6S 0.3910(8) 0.0415(6) 0.4155(5) 0.134(3) Uani d . 1 . .
H H6SA 0.4817 0.0667 0.4356 0.160 Uiso calc R 1 . .
H H6SB 0.3748 -0.0102 0.3649 0.160 Uiso calc R 1 . .
C C7S 0.3325(8) 0.1159(6) 0.4095(6) 0.134(3) Uani d . 1 . .
H H7SA 0.3840 0.1784 0.4455 0.161 Uiso calc R 1 . .
H H7SB 0.3215 0.1159 0.3565 0.161 Uiso calc R 1 . .
C C8S 0.2144(8) 0.0944(5) 0.4292(5) 0.112(2) Uani d . 1 . .
H H8SA 0.1938 0.1533 0.4578 0.134 Uiso calc R 1 . .
H H8SB 0.1487 0.0594 0.3818 0.134 Uiso calc R 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'
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'
Mo Mo -1.6832 0.6857 '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
C7 Mo1 C6 . . 103.92(14) ?
C7 Mo1 C3 . . 139.05(16) ?
C6 Mo1 C3 . . 111.19(15) ?
C7 Mo1 C4 . . 105.76(15) ?
C6 Mo1 C4 . . 146.03(14) ?
C3 Mo1 C4 . . 35.38(14) ?
C7 Mo1 C2 . . 155.25(15) ?
C6 Mo1 C2 . . 97.77(15) ?
C3 Mo1 C2 . . 34.98(15) ?
C4 Mo1 C2 . . 58.31(15) ?
C7 Mo1 C5 . . 97.95(14) ?
C6 Mo1 C5 . . 151.64(15) ?
C3 Mo1 C5 . . 58.30(14) ?
C4 Mo1 C5 . . 34.99(13) ?
C2 Mo1 C5 . . 57.84(14) ?
C7 Mo1 C1 . . 121.87(14) ?
C6 Mo1 C1 . . 117.22(14) ?
C3 Mo1 C1 . . 57.91(14) ?
C4 Mo1 C1 . . 57.82(14) ?
C2 Mo1 C1 . . 34.67(14) ?
C5 Mo1 C1 . . 34.44(13) ?
C7 Mo1 P1 . . 79.76(10) ?
C6 Mo1 P1 . . 80.28(10) ?
C3 Mo1 P1 . . 85.92(11) ?
C4 Mo1 P1 . . 89.06(10) ?
C2 Mo1 P1 . . 116.03(12) ?
C5 Mo1 P1 . . 121.76(10) ?
C1 Mo1 P1 . . 143.12(10) ?
C8 P1 C20 . . 105.18(18) ?
C8 P1 C14 . . 102.12(17) ?
C20 P1 C14 . . 102.22(17) ?
C8 P1 Mo1 . . 114.01(12) ?
C20 P1 Mo1 . . 112.27(13) ?
C14 P1 Mo1 . . 119.39(12) ?
C5 C1 C2 . . 108.6(4) ?
C5 C1 Mo1 . . 72.4(2) ?
C2 C1 Mo1 . . 72.1(2) ?
C5 C1 H1A . . 125.6 ?
C2 C1 H1A . . 125.6 ?
Mo1 C1 H1A . . 125.6 ?
C3 C2 C1 . . 107.5(4) ?
C3 C2 Mo1 . . 70.8(2) ?
C1 C2 Mo1 . . 73.2(2) ?
C3 C2 H2A . . 126.1 ?
C1 C2 H2A . . 126.1 ?
Mo1 C2 H2A . . 126.1 ?
C2 C3 C4 . . 108.3(4) ?
C2 C3 Mo1 . . 74.2(2) ?
C4 C3 Mo1 . . 72.7(2) ?
C2 C3 H3A . . 125.6 ?
C4 C3 H3A . . 125.6 ?
Mo1 C3 H3A . . 125.6 ?
C5 C4 C3 . . 107.8(4) ?
C5 C4 Mo1 . . 73.9(2) ?
C3 C4 Mo1 . . 71.9(2) ?
C5 C4 H4A . . 125.9 ?
C3 C4 H4A . . 125.9 ?
Mo1 C4 H4A . . 125.9 ?
C1 C5 C4 . . 107.8(4) ?
C1 C5 Mo1 . . 73.2(2) ?
C4 C5 Mo1 . . 71.1(2) ?
C1 C5 H5A . . 126.0 ?
C4 C5 H5A . . 126.0 ?
Mo1 C5 H5A . . 126.0 ?
O1 C6 Mo1 . . 173.2(3) ?
O2 C7 Mo1 . . 174.7(3) ?
C9 C8 C13 . . 118.7(4) ?
C9 C8 P1 . . 121.0(3) ?
C13 C8 P1 . . 120.0(3) ?
C10 C9 C8 . . 120.3(5) ?
C10 C9 H9A . . 119.9 ?
C8 C9 H9A . . 119.9 ?
C11 C10 C9 . . 120.2(5) ?
C11 C10 H10A . . 119.9 ?
C9 C10 H10A . . 119.9 ?
C12 C11 C10 . . 120.3(4) ?
C12 C11 H11A . . 119.9 ?
C10 C11 H11A . . 119.9 ?
C11 C12 C13 . . 120.4(5) ?
C11 C12 H12A . . 119.8 ?
C13 C12 H12A . . 119.8 ?
C12 C13 C8 . . 120.2(4) ?
C12 C13 H13A . . 119.9 ?
C8 C13 H13A . . 119.9 ?
C15 C14 C19 . . 118.2(3) ?
C15 C14 P1 . . 120.2(3) ?
C19 C14 P1 . . 121.6(3) ?
C16 C15 C14 . . 121.2(4) ?
C16 C15 H15A . . 119.4 ?
C14 C15 H15A . . 119.4 ?
C17 C16 C15 . . 119.3(4) ?
C17 C16 H16A . . 120.3 ?
C15 C16 H16A . . 120.3 ?
C18 C17 C16 . . 120.6(4) ?
C18 C17 H17A . . 119.7 ?
C16 C17 H17A . . 119.7 ?
C17 C18 C19 . . 120.2(4) ?
C17 C18 H18A . . 119.9 ?
C19 C18 H18A . . 119.9 ?
C18 C19 C14 . . 120.3(4) ?
C18 C19 H19A . . 119.9 ?
C14 C19 H19A . . 119.9 ?
C21 C20 P1 . . 120.8(3) ?
C21 C20 H20A . . 107.1 ?
P1 C20 H20A . . 107.1 ?
C21 C20 H20B . . 107.1 ?
P1 C20 H20B . . 107.1 ?
H20A C20 H20B . . 106.8 ?
C22 C21 C20 . . 109.8(3) ?
C22 C21 H21A . . 109.7 ?
C20 C21 H21A . . 109.7 ?
C22 C21 H21B . . 109.7 ?
C20 C21 H21B . . 109.7 ?
H21A C21 H21B . . 108.2 ?
C23 C22 C21 . . 114.6(4) ?
C23 C22 H22A . . 108.6 ?
C21 C22 H22A . . 108.6 ?
C23 C22 H22B . . 108.6 ?
C21 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.6 ?
C22 C23 C24 . . 110.6(4) ?
C22 C23 H23A . . 109.5 ?
C24 C23 H23A . . 109.5 ?
C22 C23 H23B . . 109.5 ?
C24 C23 H23B . . 109.5 ?
H23A C23 H23B . . 108.1 ?
C25 C24 C23 . . 115.8(4) ?
C25 C24 H24A . . 108.3 ?
C23 C24 H24A . . 108.3 ?
C25 C24 H24B . . 108.3 ?
C23 C24 H24B . . 108.3 ?
H24A C24 H24B . . 107.4 ?
C24 C25 C26 . . 115.3(4) ?
C24 C25 H25A . . 108.5 ?
C26 C25 H25A . . 108.5 ?
C24 C25 H25B . . 108.5 ?
C26 C25 H25B . . 108.5 ?
H25A C25 H25B . . 107.5 ?
C27 C26 C25 . . 114.5(5) ?
C27 C26 H26A . . 108.6 ?
C25 C26 H26A . . 108.6 ?
C27 C26 H26B . . 108.6 ?
C25 C26 H26B . . 108.6 ?
H26A C26 H26B . . 107.6 ?
C28 C27 C26 . . 115.4(5) ?
C28 C27 H27A . . 108.4 ?
C26 C27 H27A . . 108.4 ?
C28 C27 H27B . . 108.4 ?
C26 C27 H27B . . 108.4 ?
H27A C27 H27B . . 107.5 ?
C29 C28 C27 . . 128.2(7) ?
C29 C28 H28A . . 115.9 ?
C27 C28 H28A . . 115.9 ?
C28 C29 H29A . . 120.0 ?
C28 C29 H29B . . 120.0 ?
H29A C29 H29B . . 120.0 ?
C36 Mo2 C35 . . 105.41(15) ?
C36 Mo2 C33 . . 103.58(14) ?
C35 Mo2 C33 . . 147.55(14) ?
C36 Mo2 C32 . . 136.06(14) ?
C35 Mo2 C32 . . 112.24(14) ?
C33 Mo2 C32 . . 35.45(13) ?
C36 Mo2 C34 . . 98.15(14) ?
C35 Mo2 C34 . . 148.90(14) ?
C33 Mo2 C34 . . 34.96(12) ?
C32 Mo2 C34 . . 58.37(13) ?
C36 Mo2 C30 . . 124.24(14) ?
C35 Mo2 C30 . . 114.15(14) ?
C33 Mo2 C30 . . 57.91(13) ?
C32 Mo2 C30 . . 57.76(13) ?
C34 Mo2 C30 . . 34.78(13) ?
C36 Mo2 C31 . . 156.08(14) ?
C35 Mo2 C31 . . 96.64(14) ?
C33 Mo2 C31 . . 58.36(13) ?
C32 Mo2 C31 . . 34.95(12) ?
C34 Mo2 C31 . . 57.97(13) ?
C30 Mo2 C31 . . 34.42(12) ?
C36 Mo2 P2 . . 80.78(10) ?
C35 Mo2 P2 . . 81.04(10) ?
C33 Mo2 P2 . . 89.57(9) ?
C32 Mo2 P2 . . 83.46(9) ?
C34 Mo2 P2 . . 123.22(10) ?
C30 Mo2 P2 . . 141.12(9) ?
C31 Mo2 P2 . . 112.24(9) ?
C43 P2 C37 . . 102.50(17) ?
C43 P2 C49 . . 101.89(17) ?
C37 P2 C49 . . 99.87(18) ?
C43 P2 Mo2 . . 118.30(12) ?
C37 P2 Mo2 . . 112.64(12) ?
C49 P2 Mo2 . . 118.88(13) ?
C31 C30 C34 . . 108.8(3) ?
C31 C30 Mo2 . . 72.9(2) ?
C34 C30 Mo2 . . 71.7(2) ?
C31 C30 H30A . . 125.5 ?
C34 C30 H30A . . 125.5 ?
Mo2 C30 H30A . . 125.5 ?
C30 C31 C32 . . 107.3(3) ?
C30 C31 Mo2 . . 72.7(2) ?
C32 C31 Mo2 . . 70.6(2) ?
C30 C31 H31A . . 126.2 ?
C32 C31 H31A . . 126.2 ?
Mo2 C31 H31A . . 126.2 ?
C31 C32 C33 . . 108.3(3) ?
C31 C32 Mo2 . . 74.5(2) ?
C33 C32 Mo2 . . 72.2(2) ?
C31 C32 H32A . . 125.6 ?
C33 C32 H32A . . 125.6 ?
Mo2 C32 H32A . . 125.6 ?
C34 C33 C32 . . 107.9(3) ?
C34 C33 Mo2 . . 73.5(2) ?
C32 C33 Mo2 . . 72.4(2) ?
C34 C33 H33A . . 125.8 ?
C32 C33 H33A . . 125.8 ?
Mo2 C33 H33A . . 125.8 ?
C33 C34 C30 . . 107.7(3) ?
C33 C34 Mo2 . . 71.5(2) ?
C30 C34 Mo2 . . 73.5(2) ?
C33 C34 H34A . . 125.9 ?
C30 C34 H34A . . 125.9 ?
Mo2 C34 H34A . . 125.9 ?
O3 C35 Mo2 . . 172.3(3) ?
O4 C36 Mo2 . . 174.0(3) ?
C42 C37 C38 . . 118.2(4) ?
C42 C37 P2 . . 122.1(3) ?
C38 C37 P2 . . 119.5(3) ?
C39 C38 C37 . . 121.4(4) ?
C39 C38 H38A . . 119.3 ?
C37 C38 H38A . . 119.3 ?
C38 C39 C40 . . 119.7(5) ?
C38 C39 H39A . . 120.2 ?
C40 C39 H39A . . 120.2 ?
C39 C40 C41 . . 120.2(5) ?
C39 C40 H40A . . 119.9 ?
C41 C40 H40A . . 119.9 ?
C40 C41 C42 . . 119.8(5) ?
C40 C41 H41A . . 120.1 ?
C42 C41 H41A . . 120.1 ?
C37 C42 C41 . . 120.7(4) ?
C37 C42 H42A . . 119.7 ?
C41 C42 H42A . . 119.7 ?
C48 C43 C44 . . 117.8(3) ?
C48 C43 P2 . . 120.8(3) ?
C44 C43 P2 . . 121.4(3) ?
C45 C44 C43 . . 121.1(3) ?
C45 C44 H44A . . 119.5 ?
C43 C44 H44A . . 119.5 ?
C46 C45 C44 . . 119.8(4) ?
C46 C45 H45A . . 120.1 ?
C44 C45 H45A . . 120.1 ?
C47 C46 C45 . . 119.8(4) ?
C47 C46 H46A . . 120.1 ?
C45 C46 H46A . . 120.1 ?
C46 C47 C48 . . 120.6(4) ?
C46 C47 H47A . . 119.7 ?
C48 C47 H47A . . 119.7 ?
C47 C48 C43 . . 120.9(4) ?
C47 C48 H48A . . 119.6 ?
C43 C48 H48A . . 119.6 ?
C50 C49 P2 . . 115.2(3) ?
C50 C49 H49A . . 108.5 ?
P2 C49 H49A . . 108.5 ?
C50 C49 H49B . . 108.5 ?
P2 C49 H49B . . 108.5 ?
H49A C49 H49B . . 107.5 ?
C49 C50 C51 . . 111.6(3) ?
C49 C50 H50A . . 109.3 ?
C51 C50 H50A . . 109.3 ?
C49 C50 H50B . . 109.3 ?
C51 C50 H50B . . 109.3 ?
H50A C50 H50B . . 108.0 ?
C52 C51 C50 . . 114.2(3) ?
C52 C51 H51A . . 108.7 ?
C50 C51 H51A . . 108.7 ?
C52 C51 H51B . . 108.7 ?
C50 C51 H51B . . 108.7 ?
H51A C51 H51B . . 107.6 ?
C51 C52 C53 . . 115.9(4) ?
C51 C52 H52A . . 108.3 ?
C53 C52 H52A . . 108.3 ?
C51 C52 H52B . . 108.3 ?
C53 C52 H52B . . 108.3 ?
H52A C52 H52B . . 107.4 ?
C52 C53 C54 . . 113.9(4) ?
C52 C53 H53A . . 108.8 ?
C54 C53 H53A . . 108.8 ?
C52 C53 H53B . . 108.8 ?
C54 C53 H53B . . 108.8 ?
H53A C53 H53B . . 107.7 ?
C55 C54 C53 . . 114.9(4) ?
C55 C54 H54A . . 108.5 ?
C53 C54 H54A . . 108.5 ?
C55 C54 H54B . . 108.5 ?
C53 C54 H54B . . 108.5 ?
H54A C54 H54B . . 107.5 ?
C54 C55 C56 . . 115.8(5) ?
C54 C55 H55A . . 108.3 ?
C56 C55 H55A . . 108.3 ?
C54 C55 H55B . . 108.3 ?
C56 C55 H55B . . 108.3 ?
H55A C55 H55B . . 107.4 ?
C57 C56 C55 . . 114.2(5) ?
C57 C56 H56A . . 108.7 ?
C55 C56 H56A . . 108.7 ?
C57 C56 H56B . . 108.7 ?
C55 C56 H56B . . 108.7 ?
H56A C56 H56B . . 107.6 ?
C58 C57 C56 . . 131.2(9) ?
C58 C57 H57A . . 114.4 ?
C56 C57 H57A . . 114.4 ?
C57 C58 H58A . . 120.0 ?
C57 C58 H58B . . 120.0 ?
H58A C58 H58B . . 120.0 ?
C4S O1S C1S . . 109.4(5) ?
C8S O2S C5S . . 108.2(5) ?
O1S C1S C2S . . 104.0(6) ?
O1S C1S H1SA . . 111.0 ?
C2S C1S H1SA . . 111.0 ?
O1S C1S H1SB . . 111.0 ?
C2S C1S H1SB . . 111.0 ?
H1SA C1S H1SB . . 109.0 ?
C3S C2S C1S . . 107.6(7) ?
C3S C2S H2SA . . 110.2 ?
C1S C2S H2SA . . 110.2 ?
C3S C2S H2SB . . 110.2 ?
C1S C2S H2SB . . 110.2 ?
H2SA C2S H2SB . . 108.5 ?
C2S C3S C4S . . 105.0(6) ?
C2S C3S H3SA . . 110.7 ?
C4S C3S H3SA . . 110.7 ?
C2S C3S H3SB . . 110.7 ?
C4S C3S H3SB . . 110.7 ?
H3SA C3S H3SB . . 108.8 ?
O1S C4S C3S . . 106.8(6) ?
O1S C4S H4SA . . 110.4 ?
C3S C4S H4SA . . 110.4 ?
O1S C4S H4SB . . 110.4 ?
C3S C4S H4SB . . 110.4 ?
H4SA C4S H4SB . . 108.6 ?
O2S C5S C6S . . 107.9(5) ?
O2S C5S H5SA . . 110.1 ?
C6S C5S H5SA . . 110.1 ?
O2S C5S H5SB . . 110.1 ?
C6S C5S H5SB . . 110.1 ?
H5SA C5S H5SB . . 108.4 ?
C7S C6S C5S . . 103.4(6) ?
C7S C6S H6SA . . 111.1 ?
C5S C6S H6SA . . 111.1 ?
C7S C6S H6SB . . 111.1 ?
C5S C6S H6SB . . 111.1 ?
H6SA C6S H6SB . . 109.1 ?
C8S C7S C6S . . 105.7(6) ?
C8S C7S H7SA . . 110.6 ?
C6S C7S H7SA . . 110.6 ?
C8S C7S H7SB . . 110.6 ?
C6S C7S H7SB . . 110.6 ?
H7SA C7S H7SB . . 108.7 ?
O2S C8S C7S . . 108.5(6) ?
O2S C8S H8SA . . 110.0 ?
C7S C8S H8SA . . 110.0 ?
O2S C8S H8SB . . 110.0 ?
C7S C8S H8SB . . 110.0 ?
H8SA C8S H8SB . . 108.4 ?
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 C7 . 1.956(4) ?
Mo1 C6 . 1.961(4) ?
Mo1 C3 . 2.313(4) ?
Mo1 C4 . 2.323(3) ?
Mo1 C2 . 2.356(4) ?
Mo1 C5 . 2.360(4) ?
Mo1 C1 . 2.371(4) ?
Mo1 P1 . 2.4337(10) y
P1 C8 . 1.835(4) ?
P1 C20 . 1.838(4) ?
P1 C14 . 1.840(4) ?
O1 C6 . 1.165(4) ?
O2 C7 . 1.158(4) ?
C1 C5 . 1.401(5) ?
C1 C2 . 1.409(6) ?
C1 H1A . 1.0000 ?
C2 C3 . 1.404(6) ?
C2 H2A . 1.0000 ?
C3 C4 . 1.409(6) ?
C3 H3A . 1.0000 ?
C4 C5 . 1.408(5) ?
C4 H4A . 1.0000 ?
C5 H5A . 1.0000 ?
C8 C9 . 1.393(5) ?
C8 C13 . 1.396(5) ?
C9 C10 . 1.384(6) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.377(8) ?
C10 H10A . 0.9500 ?
C11 C12 . 1.366(8) ?
C11 H11A . 0.9500 ?
C12 C13 . 1.387(6) ?
C12 H12A . 0.9500 ?
C13 H13A . 0.9500 ?
C14 C15 . 1.394(5) ?
C14 C19 . 1.395(5) ?
C15 C16 . 1.387(5) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.381(6) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.369(6) ?
C17 H17A . 0.9500 ?
C18 C19 . 1.394(5) ?
C18 H18A . 0.9500 ?
C19 H19A . 0.9500 ?
C20 C21 . 1.534(5) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 C22 . 1.531(5) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 C23 . 1.506(6) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.532(6) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C25 . 1.499(6) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.532(8) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.521(9) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.471(9) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.250(9) ?
C28 H28A . 0.9500 ?
C29 H29A . 0.9500 ?
C29 H29B . 0.9500 ?
Mo2 C36 . 1.960(4) ?
Mo2 C35 . 1.965(4) ?
Mo2 C33 . 2.325(4) ?
Mo2 C32 . 2.327(3) ?
Mo2 C34 . 2.351(4) ?
Mo2 C30 . 2.375(3) ?
Mo2 C31 . 2.378(3) ?
Mo2 P2 . 2.4191(9) y
P2 C43 . 1.839(4) ?
P2 C37 . 1.844(4) ?
P2 C49 . 1.853(4) ?
O3 C35 . 1.164(4) ?
O4 C36 . 1.168(4) ?
C30 C31 . 1.406(5) ?
C30 C34 . 1.413(5) ?
C30 H30A . 1.0000 ?
C31 C32 . 1.414(5) ?
C31 H31A . 1.0000 ?
C32 C33 . 1.416(5) ?
C32 H32A . 1.0000 ?
C33 C34 . 1.405(5) ?
C33 H33A . 1.0000 ?
C34 H34A . 1.0000 ?
C37 C42 . 1.385(6) ?
C37 C38 . 1.397(6) ?
C38 C39 . 1.379(6) ?
C38 H38A . 0.9500 ?
C39 C40 . 1.380(7) ?
C39 H39A . 0.9500 ?
C40 C41 . 1.380(7) ?
C40 H40A . 0.9500 ?
C41 C42 . 1.397(6) ?
C41 H41A . 0.9500 ?
C42 H42A . 0.9500 ?
C43 C48 . 1.395(5) ?
C43 C44 . 1.394(5) ?
C44 C45 . 1.388(5) ?
C44 H44A . 0.9500 ?
C45 C46 . 1.385(6) ?
C45 H45A . 0.9500 ?
C46 C47 . 1.372(6) ?
C46 H46A . 0.9500 ?
C47 C48 . 1.382(6) ?
C47 H47A . 0.9500 ?
C48 H48A . 0.9500 ?
C49 C50 . 1.516(6) ?
C49 H49A . 0.9900 ?
C49 H49B . 0.9900 ?
C50 C51 . 1.537(5) ?
C50 H50A . 0.9900 ?
C50 H50B . 0.9900 ?
C51 C52 . 1.507(6) ?
C51 H51A . 0.9900 ?
C51 H51B . 0.9900 ?
C52 C53 . 1.515(6) ?
C52 H52A . 0.9900 ?
C52 H52B . 0.9900 ?
C53 C54 . 1.544(7) ?
C53 H53A . 0.9900 ?
C53 H53B . 0.9900 ?
C54 C55 . 1.462(7) ?
C54 H54A . 0.9900 ?
C54 H54B . 0.9900 ?
C55 C56 . 1.526(8) ?
C55 H55A . 0.9900 ?
C55 H55B . 0.9900 ?
C56 C57 . 1.477(9) ?
C56 H56A . 0.9900 ?
C56 H56B . 0.9900 ?
C57 C58 . 1.259(9) ?
C57 H57A . 0.9500 ?
C58 H58A . 0.9500 ?
C58 H58B . 0.9500 ?
O1S C4S . 1.391(7) ?
O1S C1S . 1.437(7) ?
O2S C8S . 1.392(7) ?
O2S C5S . 1.422(7) ?
C1S C2S . 1.457(9) ?
C1S H1SA . 0.9900 ?
C1S H1SB . 0.9900 ?
C2S C3S . 1.394(10) ?
C2S H2SA . 0.9900 ?
C2S H2SB . 0.9900 ?
C3S C4S . 1.449(10) ?
C3S H3SA . 0.9900 ?
C3S H3SB . 0.9900 ?
C4S H4SA . 0.9900 ?
C4S H4SB . 0.9900 ?
C5S C6S . 1.480(9) ?
C5S H5SA . 0.9900 ?
C5S H5SB . 0.9900 ?
C6S C7S . 1.467(9) ?
C6S H6SA . 0.9900 ?
C6S H6SB . 0.9900 ?
C7S C8S . 1.438(10) ?
C7S H7SA . 0.9900 ?
C7S H7SB . 0.9900 ?
C8S H8SA . 0.9900 ?
C8S H8SB . 0.9900 ?
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
C7 Mo1 P1 C8 . . . . -66.73(18) ?
C6 Mo1 P1 C8 . . . . -172.92(17) ?
C3 Mo1 P1 C8 . . . . 74.75(18) ?
C4 Mo1 P1 C8 . . . . 39.47(18) ?
C2 Mo1 P1 C8 . . . . 93.12(19) ?
C5 Mo1 P1 C8 . . . . 26.34(19) ?
C1 Mo1 P1 C8 . . . . 64.1(2) ?
C7 Mo1 P1 C20 . . . . 52.75(18) ?
C6 Mo1 P1 C20 . . . . -53.44(17) ?
C3 Mo1 P1 C20 . . . . -165.77(18) ?
C4 Mo1 P1 C20 . . . . 158.96(17) ?
C2 Mo1 P1 C20 . . . . -147.39(18) ?
C5 Mo1 P1 C20 . . . . 145.83(18) ?
C1 Mo1 P1 C20 . . . . -176.5(2) ?
C7 Mo1 P1 C14 . . . . 172.30(17) ?
C6 Mo1 P1 C14 . . . . 66.11(16) ?
C3 Mo1 P1 C14 . . . . -46.22(17) ?
C4 Mo1 P1 C14 . . . . -81.49(17) ?
C2 Mo1 P1 C14 . . . . -27.84(18) ?
C5 Mo1 P1 C14 . . . . -94.62(18) ?
C1 Mo1 P1 C14 . . . . -56.9(2) ?
C7 Mo1 C1 C5 . . . . 51.8(3) ?
C6 Mo1 C1 C5 . . . . -178.5(2) ?
C3 Mo1 C1 C5 . . . . -79.5(3) ?
C4 Mo1 C1 C5 . . . . -37.4(2) ?
C2 Mo1 C1 C5 . . . . -117.0(4) ?
P1 Mo1 C1 C5 . . . . -66.9(3) ?
C7 Mo1 C1 C2 . . . . 168.8(2) ?
C6 Mo1 C1 C2 . . . . -61.6(3) ?
C3 Mo1 C1 C2 . . . . 37.5(3) ?
C4 Mo1 C1 C2 . . . . 79.5(3) ?
C5 Mo1 C1 C2 . . . . 117.0(4) ?
P1 Mo1 C1 C2 . . . . 50.1(3) ?
C5 C1 C2 C3 . . . . 0.7(4) ?
Mo1 C1 C2 C3 . . . . -63.0(3) ?
C5 C1 C2 Mo1 . . . . 63.6(3) ?
C7 Mo1 C2 C3 . . . . 92.7(4) ?
C6 Mo1 C2 C3 . . . . -116.2(3) ?
C4 Mo1 C2 C3 . . . . 37.9(2) ?
C5 Mo1 C2 C3 . . . . 79.4(3) ?
C1 Mo1 C2 C3 . . . . 115.9(4) ?
P1 Mo1 C2 C3 . . . . -33.3(3) ?
C7 Mo1 C2 C1 . . . . -23.2(5) ?
C6 Mo1 C2 C1 . . . . 127.9(3) ?
C3 Mo1 C2 C1 . . . . -115.9(4) ?
C4 Mo1 C2 C1 . . . . -78.0(3) ?
C5 Mo1 C2 C1 . . . . -36.5(2) ?
P1 Mo1 C2 C1 . . . . -149.2(2) ?
C1 C2 C3 C4 . . . . -0.7(4) ?
Mo1 C2 C3 C4 . . . . -65.2(3) ?
C1 C2 C3 Mo1 . . . . 64.5(3) ?
C7 Mo1 C3 C2 . . . . -140.3(3) ?
C6 Mo1 C3 C2 . . . . 72.5(3) ?
C4 Mo1 C3 C2 . . . . -115.5(4) ?
C5 Mo1 C3 C2 . . . . -78.0(3) ?
C1 Mo1 C3 C2 . . . . -37.2(2) ?
P1 Mo1 C3 C2 . . . . 150.4(2) ?
C7 Mo1 C3 C4 . . . . -24.9(4) ?
C6 Mo1 C3 C4 . . . . -172.1(2) ?
C2 Mo1 C3 C4 . . . . 115.5(4) ?
C5 Mo1 C3 C4 . . . . 37.5(2) ?
C1 Mo1 C3 C4 . . . . 78.3(3) ?
P1 Mo1 C3 C4 . . . . -94.1(2) ?
C2 C3 C4 C5 . . . . 0.4(4) ?
Mo1 C3 C4 C5 . . . . -65.8(3) ?
C2 C3 C4 Mo1 . . . . 66.2(3) ?
C7 Mo1 C4 C5 . . . . -81.2(3) ?
C6 Mo1 C4 C5 . . . . 128.7(3) ?
C3 Mo1 C4 C5 . . . . 115.4(4) ?
C2 Mo1 C4 C5 . . . . 78.0(3) ?
C1 Mo1 C4 C5 . . . . 36.8(2) ?
P1 Mo1 C4 C5 . . . . -160.3(2) ?
C7 Mo1 C4 C3 . . . . 163.4(2) ?
C6 Mo1 C4 C3 . . . . 13.3(4) ?
C2 Mo1 C4 C3 . . . . -37.5(2) ?
C5 Mo1 C4 C3 . . . . -115.4(4) ?
C1 Mo1 C4 C3 . . . . -78.6(3) ?
P1 Mo1 C4 C3 . . . . 84.3(2) ?
C2 C1 C5 C4 . . . . -0.4(4) ?
Mo1 C1 C5 C4 . . . . 63.1(2) ?
C2 C1 C5 Mo1 . . . . -63.4(3) ?
C3 C4 C5 C1 . . . . 0.0(4) ?
Mo1 C4 C5 C1 . . . . -64.5(2) ?
C3 C4 C5 Mo1 . . . . 64.4(3) ?
C7 Mo1 C5 C1 . . . . -137.6(2) ?
C6 Mo1 C5 C1 . . . . 2.7(4) ?
C3 Mo1 C5 C1 . . . . 78.3(3) ?
C4 Mo1 C5 C1 . . . . 116.2(4) ?
C2 Mo1 C5 C1 . . . . 36.8(2) ?
P1 Mo1 C5 C1 . . . . 139.5(2) ?
C7 Mo1 C5 C4 . . . . 106.2(3) ?
C6 Mo1 C5 C4 . . . . -113.5(3) ?
C3 Mo1 C5 C4 . . . . -37.9(3) ?
C2 Mo1 C5 C4 . . . . -79.4(3) ?
C1 Mo1 C5 C4 . . . . -116.2(4) ?
P1 Mo1 C5 C4 . . . . 23.3(3) ?
C7 Mo1 C6 O1 . . . . -146(3) ?
C3 Mo1 C6 O1 . . . . 12(3) ?
C4 Mo1 C6 O1 . . . . 4(3) ?
C2 Mo1 C6 O1 . . . . 46(3) ?
C5 Mo1 C6 O1 . . . . 74(3) ?
C1 Mo1 C6 O1 . . . . 76(3) ?
P1 Mo1 C6 O1 . . . . -70(3) ?
C6 Mo1 C7 O2 . . . . 141(3) ?
C3 Mo1 C7 O2 . . . . -8(4) ?
C4 Mo1 C7 O2 . . . . -22(3) ?
C2 Mo1 C7 O2 . . . . -69(3) ?
C5 Mo1 C7 O2 . . . . -57(3) ?
C1 Mo1 C7 O2 . . . . -84(3) ?
P1 Mo1 C7 O2 . . . . 64(3) ?
C20 P1 C8 C9 . . . . -34.2(4) ?
C14 P1 C8 C9 . . . . -140.7(3) ?
Mo1 P1 C8 C9 . . . . 89.2(3) ?
C20 P1 C8 C13 . . . . 152.0(3) ?
C14 P1 C8 C13 . . . . 45.6(3) ?
Mo1 P1 C8 C13 . . . . -84.6(3) ?
C13 C8 C9 C10 . . . . 0.4(6) ?
P1 C8 C9 C10 . . . . -173.5(3) ?
C8 C9 C10 C11 . . . . 1.1(7) ?
C9 C10 C11 C12 . . . . -1.9(8) ?
C10 C11 C12 C13 . . . . 1.2(8) ?
C11 C12 C13 C8 . . . . 0.3(7) ?
C9 C8 C13 C12 . . . . -1.1(6) ?
P1 C8 C13 C12 . . . . 172.9(3) ?
C8 P1 C14 C15 . . . . -149.5(3) ?
C20 P1 C14 C15 . . . . 101.8(3) ?
Mo1 P1 C14 C15 . . . . -22.8(3) ?
C8 P1 C14 C19 . . . . 32.1(3) ?
C20 P1 C14 C19 . . . . -76.6(3) ?
Mo1 P1 C14 C19 . . . . 158.9(3) ?
C19 C14 C15 C16 . . . . -0.5(6) ?
P1 C14 C15 C16 . . . . -179.0(3) ?
C14 C15 C16 C17 . . . . 0.0(6) ?
C15 C16 C17 C18 . . . . 0.7(7) ?
C16 C17 C18 C19 . . . . -1.0(7) ?
C17 C18 C19 C14 . . . . 0.4(6) ?
C15 C14 C19 C18 . . . . 0.3(6) ?
P1 C14 C19 C18 . . . . 178.7(3) ?
C8 P1 C20 C21 . . . . -58.2(3) ?
C14 P1 C20 C21 . . . . 48.1(4) ?
Mo1 P1 C20 C21 . . . . 177.3(3) ?
P1 C20 C21 C22 . . . . -175.1(3) ?
C20 C21 C22 C23 . . . . 173.3(4) ?
C21 C22 C23 C24 . . . . -175.5(4) ?
C22 C23 C24 C25 . . . . -178.8(4) ?
C23 C24 C25 C26 . . . . -60.4(6) ?
C24 C25 C26 C27 . . . . -57.7(7) ?
C25 C26 C27 C28 . . . . -58.8(7) ?
C26 C27 C28 C29 . . . . 118.3(9) ?
C36 Mo2 P2 C43 . . . . -164.23(18) ?
C35 Mo2 P2 C43 . . . . -56.88(17) ?
C33 Mo2 P2 C43 . . . . 91.94(17) ?
C32 Mo2 P2 C43 . . . . 56.93(17) ?
C34 Mo2 P2 C43 . . . . 102.02(18) ?
C30 Mo2 P2 C43 . . . . 60.8(2) ?
C31 Mo2 P2 C43 . . . . 36.68(17) ?
C36 Mo2 P2 C37 . . . . 76.37(18) ?
C35 Mo2 P2 C37 . . . . -176.29(17) ?
C33 Mo2 P2 C37 . . . . -27.47(17) ?
C32 Mo2 P2 C37 . . . . -62.47(17) ?
C34 Mo2 P2 C37 . . . . -17.38(19) ?
C30 Mo2 P2 C37 . . . . -58.6(2) ?
C31 Mo2 P2 C37 . . . . -82.73(18) ?
C36 Mo2 P2 C49 . . . . -39.88(19) ?
C35 Mo2 P2 C49 . . . . 67.47(18) ?
C33 Mo2 P2 C49 . . . . -143.71(18) ?
C32 Mo2 P2 C49 . . . . -178.71(18) ?
C34 Mo2 P2 C49 . . . . -133.63(19) ?
C30 Mo2 P2 C49 . . . . -174.9(2) ?
C31 Mo2 P2 C49 . . . . 161.03(18) ?
C36 Mo2 C30 C31 . . . . -164.4(2) ?
C35 Mo2 C30 C31 . . . . 64.5(3) ?
C33 Mo2 C30 C31 . . . . -79.6(2) ?
C32 Mo2 C30 C31 . . . . -37.5(2) ?
C34 Mo2 C30 C31 . . . . -117.2(3) ?
P2 Mo2 C30 C31 . . . . -42.0(3) ?
C36 Mo2 C30 C34 . . . . -47.2(3) ?
C35 Mo2 C30 C34 . . . . -178.3(2) ?
C33 Mo2 C30 C34 . . . . 37.5(2) ?
C32 Mo2 C30 C34 . . . . 79.7(2) ?
C31 Mo2 C30 C34 . . . . 117.2(3) ?
P2 Mo2 C30 C34 . . . . 75.2(3) ?
C34 C30 C31 C32 . . . . -0.7(4) ?
Mo2 C30 C31 C32 . . . . 62.5(2) ?
C34 C30 C31 Mo2 . . . . -63.1(3) ?
C36 Mo2 C31 C30 . . . . 33.4(4) ?
C35 Mo2 C31 C30 . . . . -124.0(2) ?
C33 Mo2 C31 C30 . . . . 78.2(2) ?
C32 Mo2 C31 C30 . . . . 116.1(3) ?
C34 Mo2 C31 C30 . . . . 36.8(2) ?
P2 Mo2 C31 C30 . . . . 153.0(2) ?
C36 Mo2 C31 C32 . . . . -82.8(4) ?
C35 Mo2 C31 C32 . . . . 119.9(2) ?
C33 Mo2 C31 C32 . . . . -37.9(2) ?
C34 Mo2 C31 C32 . . . . -79.4(2) ?
C30 Mo2 C31 C32 . . . . -116.1(3) ?
P2 Mo2 C31 C32 . . . . 36.9(2) ?
C30 C31 C32 C33 . . . . 0.9(4) ?
Mo2 C31 C32 C33 . . . . 64.8(2) ?
C30 C31 C32 Mo2 . . . . -63.9(2) ?
C36 Mo2 C32 C31 . . . . 144.6(2) ?
C35 Mo2 C32 C31 . . . . -68.5(2) ?
C33 Mo2 C32 C31 . . . . 115.5(3) ?
C34 Mo2 C32 C31 . . . . 78.1(2) ?
C30 Mo2 C32 C31 . . . . 36.9(2) ?
P2 Mo2 C32 C31 . . . . -146.0(2) ?
C36 Mo2 C32 C33 . . . . 29.1(3) ?
C35 Mo2 C32 C33 . . . . 176.0(2) ?
C34 Mo2 C32 C33 . . . . -37.4(2) ?
C30 Mo2 C32 C33 . . . . -78.6(2) ?
C31 Mo2 C32 C33 . . . . -115.5(3) ?
P2 Mo2 C32 C33 . . . . 98.5(2) ?
C31 C32 C33 C34 . . . . -0.8(4) ?
Mo2 C32 C33 C34 . . . . 65.5(3) ?
C31 C32 C33 Mo2 . . . . -66.3(3) ?
C36 Mo2 C33 C34 . . . . 84.8(2) ?
C35 Mo2 C33 C34 . . . . -122.4(3) ?
C32 Mo2 C33 C34 . . . . -115.5(3) ?
C30 Mo2 C33 C34 . . . . -37.3(2) ?
C31 Mo2 C33 C34 . . . . -78.1(2) ?
P2 Mo2 C33 C34 . . . . 165.2(2) ?
C36 Mo2 C33 C32 . . . . -159.7(2) ?
C35 Mo2 C33 C32 . . . . -6.9(4) ?
C34 Mo2 C33 C32 . . . . 115.5(3) ?
C30 Mo2 C33 C32 . . . . 78.2(2) ?
C31 Mo2 C33 C32 . . . . 37.4(2) ?
P2 Mo2 C33 C32 . . . . -79.3(2) ?
C32 C33 C34 C30 . . . . 0.4(4) ?
Mo2 C33 C34 C30 . . . . 65.1(3) ?
C32 C33 C34 Mo2 . . . . -64.7(3) ?
C31 C30 C34 C33 . . . . 0.1(4) ?
Mo2 C30 C34 C33 . . . . -63.8(3) ?
C31 C30 C34 Mo2 . . . . 63.9(3) ?
C36 Mo2 C34 C33 . . . . -102.1(2) ?
C35 Mo2 C34 C33 . . . . 118.7(3) ?
C32 Mo2 C34 C33 . . . . 37.9(2) ?
C30 Mo2 C34 C33 . . . . 115.7(3) ?
C31 Mo2 C34 C33 . . . . 79.3(2) ?
P2 Mo2 C34 C33 . . . . -17.8(3) ?
C36 Mo2 C34 C30 . . . . 142.2(2) ?
C35 Mo2 C34 C30 . . . . 3.0(4) ?
C33 Mo2 C34 C30 . . . . -115.7(3) ?
C32 Mo2 C34 C30 . . . . -77.8(2) ?
C31 Mo2 C34 C30 . . . . -36.4(2) ?
P2 Mo2 C34 C30 . . . . -133.51(19) ?
C36 Mo2 C35 O3 . . . . 158(2) ?
C33 Mo2 C35 O3 . . . . 6(2) ?
C32 Mo2 C35 O3 . . . . 1(2) ?
C34 Mo2 C35 O3 . . . . -64(2) ?
C30 Mo2 C35 O3 . . . . -62(2) ?
C31 Mo2 C35 O3 . . . . -31(2) ?
P2 Mo2 C35 O3 . . . . 80(2) ?
C35 Mo2 C36 O4 . . . . -152(3) ?
C33 Mo2 C36 O4 . . . . 14(3) ?
C32 Mo2 C36 O4 . . . . -3(3) ?
C34 Mo2 C36 O4 . . . . 49(3) ?
C30 Mo2 C36 O4 . . . . 74(3) ?
C31 Mo2 C36 O4 . . . . 52(3) ?
P2 Mo2 C36 O4 . . . . -74(3) ?
C43 P2 C37 C42 . . . . -26.9(4) ?
C49 P2 C37 C42 . . . . -131.6(3) ?
Mo2 P2 C37 C42 . . . . 101.3(3) ?
C43 P2 C37 C38 . . . . 158.5(3) ?
C49 P2 C37 C38 . . . . 53.9(3) ?
Mo2 P2 C37 C38 . . . . -73.3(3) ?
C42 C37 C38 C39 . . . . 1.1(6) ?
P2 C37 C38 C39 . . . . 175.9(3) ?
C37 C38 C39 C40 . . . . 0.2(7) ?
C38 C39 C40 C41 . . . . -1.3(8) ?
C39 C40 C41 C42 . . . . 1.0(8) ?
C38 C37 C42 C41 . . . . -1.4(6) ?
P2 C37 C42 C41 . . . . -176.1(3) ?
C40 C41 C42 C37 . . . . 0.4(7) ?
C37 P2 C43 C48 . . . . -53.8(3) ?
C49 P2 C43 C48 . . . . 49.3(4) ?
Mo2 P2 C43 C48 . . . . -178.3(3) ?
C37 P2 C43 C44 . . . . 127.6(3) ?
C49 P2 C43 C44 . . . . -129.3(3) ?
Mo2 P2 C43 C44 . . . . 3.0(4) ?
C48 C43 C44 C45 . . . . 1.1(6) ?
P2 C43 C44 C45 . . . . 179.8(3) ?
C43 C44 C45 C46 . . . . -0.8(6) ?
C44 C45 C46 C47 . . . . 0.1(6) ?
C45 C46 C47 C48 . . . . 0.3(7) ?
C46 C47 C48 C43 . . . . 0.0(7) ?
C44 C43 C48 C47 . . . . -0.7(6) ?
P2 C43 C48 C47 . . . . -179.4(3) ?
C43 P2 C49 C50 . . . . 59.4(3) ?
C37 P2 C49 C50 . . . . 164.6(3) ?
Mo2 P2 C49 C50 . . . . -72.6(3) ?
P2 C49 C50 C51 . . . . 177.2(3) ?
C49 C50 C51 C52 . . . . 178.4(3) ?
C50 C51 C52 C53 . . . . 67.8(5) ?
C51 C52 C53 C54 . . . . 170.8(4) ?
C52 C53 C54 C55 . . . . -176.4(5) ?
C53 C54 C55 C56 . . . . -176.6(5) ?
C54 C55 C56 C57 . . . . -167.0(6) ?
C55 C56 C57 C58 . . . . -116.9(9) ?
C4S O1S C1S C2S . . . . 5.7(9) ?
O1S C1S C2S C3S . . . . -20.8(12) ?
C1S C2S C3S C4S . . . . 27.5(12) ?
C1S O1S C4S C3S . . . . 10.8(9) ?
C2S C3S C4S O1S . . . . -23.7(11) ?
C8S O2S C5S C6S . . . . -3.4(8) ?
O2S C5S C6S C7S . . . . 17.6(9) ?
C5S C6S C7S C8S . . . . -24.7(10) ?
C5S O2S C8S C7S . . . . -12.7(9) ?
C6S C7S C8S O2S . . . . 23.9(10) ?
