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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/83/4508366.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4508366
loop_
_publ_author_name
'Chakraborty, Subrata'
'Blacque, Olivier'
'Fox, Thomas'
'Berke, Heinz'
_publ_section_title
;
 Highly Efficient Large Bite Angle Diphosphine Substituted Molybdenum
 Catalyst for Hydrosilylation
;
_journal_issue                   10
_journal_name_full               'ACS Catalysis'
_journal_page_first              2208
_journal_paper_doi               10.1021/cs4004276
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety
'C76 H62 Cl2 Mo2 N4 O4 P4, 2(C32 H12 B F24), C5 H12, C6 H5 Cl'
_chemical_formula_sum            'C151 H103 B2 Cl3 F48 Mo2 N4 O4 P4'
_chemical_formula_weight         3393.10
_chemical_name_systematic
;Bis(acetonitrile)(di-μ-chloro)bis(nitrosyl){bis[oxydibenzene-2,1-diyl)bis(diphenylphosphane-κP)]}dimolybdenum
bis{tetrakis[3'5-bis(trifluoromethyl)phenyl]borate} chlorobenzene pentane
solvate
;
_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           SHELXL-97
_cell_angle_alpha                105.257(7)
_cell_angle_beta                 115.011(7)
_cell_angle_gamma                98.938(5)
_cell_formula_units_Z            1
_cell_length_a                   16.0776(9)
_cell_length_b                   17.0716(13)
_cell_length_c                   18.0135(14)
_cell_measurement_reflns_used    8994
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.77
_cell_volume                     4116.7(6)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction, 2010).
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction, 2010).
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction, 2010).
;
_computing_molecular_graphics
; ORTEP-3 for Windows.
  Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
 SHELXL97 -- Sheldrick, G. M (2008). Acta Cryst. A64, 112-122.
 PLATON for Windows -- Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13. 
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
  Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.  
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            43069
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.33.55 (Oxford Diffraction, 2010)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1706
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_refine_diff_density_max         6.031
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         14519
_refine_ls_number_restraints     238
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1467
_refine_ls_R_factor_gt           0.1156
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2968
_refine_ls_wR_factor_ref         0.3276
_reflns_number_gt                10291
_reflns_number_total             14519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs4004276_si_004.cif
_cod_data_source_block           4t(CCDC-921398)
_cod_database_code               4508366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1986(5) 0.5597(5) 0.7127(5) 0.0385(17) Uani 1 1 d . . .
C2 C 0.2569(7) 0.6119(7) 0.8081(6) 0.070(3) Uani 1 1 d . . .
H2A H 0.3024 0.6618 0.8169 0.105 Uiso 1 1 calc R . .
H2B H 0.2909 0.5790 0.8387 0.105 Uiso 1 1 calc R . .
H2C H 0.2152 0.6288 0.8305 0.105 Uiso 1 1 calc R . .
C3 C 0.2285(5) 0.5784(4) 0.4279(5) 0.0341(16) Uani 1 1 d . A 1
C4 C 0.1483(6) 0.5402(5) 0.3431(5) 0.0451(18) Uani 1 1 d . A 1
H4 H 0.1002 0.4917 0.3284 0.054 Uiso 1 1 calc R A 1
C5 C 0.1431(6) 0.5768(6) 0.2825(6) 0.057(2) Uani 1 1 d . A 1
H5 H 0.0910 0.5512 0.2258 0.068 Uiso 1 1 calc R A 1
C6 C 0.2095(8) 0.6476(7) 0.3012(7) 0.070(3) Uani 1 1 d . A 1
H6 H 0.2020 0.6711 0.2585 0.084 Uiso 1 1 calc R A 1
C7 C 0.2876(7) 0.6850(6) 0.3825(7) 0.065(3) Uani 1 1 d . A 1
H7 H 0.3350 0.7330 0.3953 0.078 Uiso 1 1 calc R A 1
C8 C 0.2967(6) 0.6505(5) 0.4477(6) 0.049(2) Uani 1 1 d . A 1
H8 H 0.3492 0.6769 0.5042 0.059 Uiso 1 1 calc R A 1
C9 C 0.3198(5) 0.6210(5) 0.6146(5) 0.0369(16) Uani 1 1 d . A .
C10 C 0.2909(5) 0.6917(5) 0.6366(5) 0.046(2) Uani 1 1 d . . .
H10 H 0.2311 0.6938 0.5983 0.056 Uiso 1 1 calc R . .
C11 C 0.3508(6) 0.7592(6) 0.7153(6) 0.060(2) Uani 1 1 d . . .
H11 H 0.3302 0.8063 0.7294 0.072 Uiso 1 1 calc R . .
C12 C 0.4379(7) 0.7589(6) 0.7722(6) 0.068(3) Uani 1 1 d . . .
H12 H 0.4768 0.8048 0.8251 0.081 Uiso 1 1 calc R . .
C13 C 0.4696(6) 0.6885(6) 0.7508(6) 0.059(2) Uani 1 1 d . . .
H13 H 0.5303 0.6879 0.7890 0.070 Uiso 1 1 calc R . .
C14 C 0.4102(5) 0.6200(5) 0.6726(6) 0.049(2) Uani 1 1 d . . .
H14 H 0.4308 0.5730 0.6586 0.059 Uiso 1 1 calc R . .
C15 C 0.3156(4) 0.4644(4) 0.5016(5) 0.0325(15) Uani 1 1 d . A .
C16 C 0.3480(5) 0.4535(5) 0.4395(5) 0.0363(16) Uani 1 1 d . . .
H16 H 0.3346 0.4846 0.4028 0.044 Uiso 1 1 calc R . .
C17 C 0.3997(5) 0.3969(5) 0.4324(6) 0.050(2) Uani 1 1 d . . .
H17 H 0.4215 0.3903 0.3915 0.060 Uiso 1 1 calc R . .
C18 C 0.4188(6) 0.3500(6) 0.4864(6) 0.051(2) Uani 1 1 d . . .
H18 H 0.4525 0.3111 0.4810 0.062 Uiso 1 1 calc R . .
C19 C 0.3878(5) 0.3609(5) 0.5490(5) 0.0409(18) Uani 1 1 d . . .
H19 H 0.4019 0.3304 0.5862 0.049 Uiso 1 1 calc R . .
C20 C 0.3365(4) 0.4169(4) 0.5551(4) 0.0324(15) Uani 1 1 d . . .
C21 C 0.2038(5) 0.3172(4) 0.6160(4) 0.0348(16) Uani 1 1 d . A .
C22 C 0.1914(6) 0.2588(5) 0.6546(6) 0.050(2) Uani 1 1 d . . .
H22 H 0.1316 0.2187 0.6301 0.061 Uiso 1 1 calc R . .
C23 C 0.2689(7) 0.2608(7) 0.7300(6) 0.063(3) Uani 1 1 d . . .
H23 H 0.2612 0.2213 0.7555 0.075 Uiso 1 1 calc R . .
C24 C 0.3561(6) 0.3205(6) 0.7670(6) 0.058(2) Uani 1 1 d . . .
H24 H 0.4074 0.3215 0.8177 0.069 Uiso 1 1 calc R . .
C25 C 0.3696(5) 0.3800(6) 0.7299(5) 0.048(2) Uani 1 1 d . . .
H25 H 0.4289 0.4213 0.7555 0.058 Uiso 1 1 calc R . .
C26 C 0.2934(5) 0.3760(4) 0.6547(5) 0.0351(16) Uani 1 1 d . . .
C27 C 0.1363(5) 0.2535(4) 0.4326(5) 0.0349(16) Uani 1 1 d . A .
C28 C 0.1411(5) 0.2801(5) 0.3668(5) 0.0376(17) Uani 1 1 d . . .
H28 H 0.1294 0.3309 0.3626 0.045 Uiso 1 1 calc R . .
C29 C 0.1634(5) 0.2300(6) 0.3081(6) 0.053(2) Uani 1 1 d . . .
H29 H 0.1678 0.2474 0.2648 0.064 Uiso 1 1 calc R . .
C30 C 0.1794(7) 0.1531(6) 0.3141(7) 0.069(3) Uani 1 1 d . . .
H30 H 0.1930 0.1182 0.2743 0.083 Uiso 1 1 calc R . .
C31 C 0.1745(7) 0.1302(6) 0.3802(7) 0.070(3) Uani 1 1 d . . .
H31 H 0.1863 0.0796 0.3851 0.084 Uiso 1 1 calc R . .
C32 C 0.1535(7) 0.1777(6) 0.4372(6) 0.059(2) Uani 1 1 d . . .
H32 H 0.1503 0.1597 0.4807 0.071 Uiso 1 1 calc R . .
C33 C -0.0016(5) 0.2450(5) 0.4951(5) 0.0405(18) Uani 1 1 d . A .
C34 C -0.0252(6) 0.2538(6) 0.5609(7) 0.054(2) Uani 1 1 d . . .
H34 H 0.0176 0.2922 0.6179 0.065 Uiso 1 1 calc R . .
C35 C -0.1156(9) 0.2036(8) 0.5405(11) 0.089(4) Uani 1 1 d . . .
H35 H -0.1317 0.2089 0.5851 0.107 Uiso 1 1 calc R . .
C36 C -0.1808(8) 0.1473(8) 0.4573(10) 0.087(4) Uani 1 1 d . . .
H36 H -0.2402 0.1146 0.4451 0.104 Uiso 1 1 calc R . .
C37 C -0.1560(8) 0.1405(7) 0.3934(9) 0.092(4) Uani 1 1 d . . .
H37 H -0.1998 0.1024 0.3365 0.110 Uiso 1 1 calc R . .
C38 C -0.0676(6) 0.1882(5) 0.4094(7) 0.057(2) Uani 1 1 d . . .
H38 H -0.0527 0.1825 0.3640 0.069 Uiso 1 1 calc R . .
C39 C 0.7099(5) 0.3869(5) 0.9246(5) 0.0352(16) Uani 1 1 d . . .
C40 C 0.6760(5) 0.4152(5) 0.8553(5) 0.0372(17) Uani 1 1 d . . .
H40 H 0.6356 0.3752 0.7986 0.045 Uiso 1 1 calc R . .
C41 C 0.7000(5) 0.5011(5) 0.8671(5) 0.0390(18) Uani 1 1 d . . .
C42 C 0.7588(5) 0.5616(5) 0.9497(6) 0.046(2) Uani 1 1 d . . .
H42 H 0.7751 0.6190 0.9576 0.055 Uiso 1 1 calc R . .
C43 C 0.7931(5) 0.5371(5) 1.0200(6) 0.0464(19) Uani 1 1 d . . .
C44 C 0.7690(5) 0.4503(5) 1.0076(5) 0.0422(18) Uani 1 1 d . . .
H44 H 0.7933 0.4347 1.0565 0.051 Uiso 1 1 calc R . .
C45 C 0.6587(7) 0.5250(8) 0.7884(8) 0.071(2) Uani 1 1 d U . .
C46 C 0.8567(8) 0.6011(7) 1.1090(7) 0.079(3) Uani 1 1 d . . .
C47 C 0.7679(5) 0.2677(4) 0.9872(5) 0.0354(16) Uani 1 1 d . . .
C48 C 0.7565(5) 0.2159(5) 1.0317(5) 0.0425(18) Uani 1 1 d . . .
H48 H 0.6947 0.1915 1.0210 0.051 Uiso 1 1 calc R . .
C49 C 0.8341(6) 0.1980(5) 1.0927(5) 0.0475(19) Uani 1 1 d . . .
C50 C 0.9268(6) 0.2336(6) 1.1110(6) 0.053(2) Uani 1 1 d . . .
H50 H 0.9784 0.2225 1.1513 0.064 Uiso 1 1 calc R . .
C51 C 0.9415(5) 0.2864(5) 1.0679(6) 0.052(2) Uani 1 1 d . B .
C52 C 0.8638(5) 0.3027(5) 1.0079(5) 0.0424(18) Uani 1 1 d . . .
H52 H 0.8756 0.3385 0.9801 0.051 Uiso 1 1 calc R . .
C53 C 0.8154(8) 0.1420(7) 1.1376(8) 0.078(3) Uani 1 1 d . . .
C54 C 1.0382(7) 0.3243(6) 1.0864(6) 0.090(3) Uani 1 1 d DU . .
F10A F 1.0419(10) 0.3020(12) 1.0096(8) 0.097(4) Uani 0.430(10) 1 d PDU B 1
F11A F 1.1020(10) 0.2816(11) 1.1133(14) 0.101(4) Uani 0.430(10) 1 d PDU B 1
F12A F 1.0655(15) 0.4086(7) 1.1065(14) 0.102(4) Uani 0.430(10) 1 d PDU B 1
F10B F 1.0762(9) 0.2711(9) 1.0525(12) 0.116(4) Uani 0.570(10) 1 d PDU B 2
F11B F 1.1019(6) 0.3561(9) 1.1736(7) 0.099(3) Uani 0.570(10) 1 d PDU B 2
F12B F 1.0486(10) 0.3928(8) 1.0639(10) 0.097(4) Uani 0.570(10) 1 d PDU B 2
C55 C 0.6511(5) 0.2244(5) 0.8143(5) 0.0390(17) Uani 1 1 d . . .
C56 C 0.5587(5) 0.2013(5) 0.7426(5) 0.0450(18) Uani 1 1 d . . .
H56 H 0.5127 0.2225 0.7521 0.054 Uiso 1 1 calc R . .
C57 C 0.5326(7) 0.1491(5) 0.6589(6) 0.056(2) Uani 1 1 d . C .
C58 C 0.6003(7) 0.1181(5) 0.6427(6) 0.060(2) Uani 1 1 d . . .
H58 H 0.5841 0.0829 0.5863 0.073 Uiso 1 1 calc R . .
C59 C 0.6887(7) 0.1396(5) 0.7090(6) 0.055(2) Uani 1 1 d . . .
C60 C 0.7167(6) 0.1916(5) 0.7960(5) 0.0431(18) Uani 1 1 d . . .
H60 H 0.7791 0.2039 0.8409 0.052 Uiso 1 1 calc R . .
C61 C 0.4367(8) 0.1292(6) 0.5871(6) 0.084(3) Uani 1 1 d D . .
F13A F 0.3894(15) 0.1868(13) 0.5911(15) 0.118(6) Uani 0.449(12) 1 d PDU C 1
F14A F 0.3771(11) 0.0700(12) 0.5944(12) 0.121(5) Uani 0.449(12) 1 d PDU C 1
F15A F 0.4158(17) 0.0711(13) 0.5101(10) 0.104(5) Uani 0.449(12) 1 d PDU C 1
F13B F 0.3730(11) 0.1521(13) 0.6106(11) 0.115(5) Uani 0.551(12) 1 d PDU C 2
F14B F 0.4323(9) 0.1745(9) 0.5343(8) 0.104(4) Uani 0.551(12) 1 d PDU C 2
F15B F 0.3938(14) 0.0481(8) 0.5320(12) 0.120(6) Uani 0.551(12) 1 d PDU C 2
C62 C 0.7673(9) 0.1076(7) 0.6965(8) 0.080(3) Uani 1 1 d . . .
C63 C 0.5851(5) 0.2674(5) 0.9300(4) 0.0369(17) Uani 1 1 d . . .
C64 C 0.5590(5) 0.3292(5) 0.9738(5) 0.0383(17) Uani 1 1 d . . .
H64 H 0.5941 0.3861 0.9941 0.046 Uiso 1 1 calc R . .
C65 C 0.4825(6) 0.3092(7) 0.9884(5) 0.055(2) Uani 1 1 d . . .
C66 C 0.4282(6) 0.2260(8) 0.9598(7) 0.069(3) Uani 1 1 d . D .
H66 H 0.3766 0.2127 0.9700 0.083 Uiso 1 1 calc R . .
C67 C 0.4519(6) 0.1657(7) 0.9175(8) 0.075(3) Uani 1 1 d D . .
C68 C 0.5284(6) 0.1835(6) 0.9008(6) 0.058(2) Uani 1 1 d . D .
H68 H 0.5418 0.1390 0.8698 0.069 Uiso 1 1 calc R . .
C69 C 0.4566(8) 0.3800(9) 1.0345(7) 0.080(4) Uani 1 1 d . . .
N1 N 0.0098(4) 0.4028(3) 0.3808(4) 0.0297(12) Uani 1 1 d . . .
N2 N 0.1546(4) 0.5215(4) 0.6403(4) 0.0311(13) Uani 1 1 d . . .
O1 O -0.0370(3) 0.3643(3) 0.3044(3) 0.0432(12) Uani 1 1 d . . .
O2 O 0.3031(3) 0.4338(3) 0.6153(3) 0.0348(11) Uani 1 1 d . . .
P1 P 0.24018(11) 0.53112(11) 0.51004(12) 0.0290(4) Uani 1 1 d . . .
P2 P 0.10805(12) 0.31714(11) 0.51241(11) 0.0283(4) Uani 1 1 d . . .
Mo1 Mo 0.07539(3) 0.45863(3) 0.49684(3) 0.0240(2) Uani 1 1 d . . .
Cl1 Cl 0.05810(11) 0.59274(10) 0.48187(11) 0.0313(4) Uani 1 1 d . . .
B1 B 0.6791(5) 0.2868(5) 0.9141(5) 0.0336(18) Uani 1 1 d . . .
F1 F 0.6772(7) 0.4904(6) 0.7302(5) 0.132(3) Uani 1 1 d U . .
F2 F 0.5678(4) 0.5184(5) 0.7585(5) 0.100(2) Uani 1 1 d U . .
F3 F 0.6926(5) 0.6090(5) 0.8065(6) 0.129(3) Uani 1 1 d U . .
F4 F 0.8446(7) 0.6750(5) 1.1219(6) 0.165(5) Uani 1 1 d . . .
F5 F 0.9475(5) 0.6198(7) 1.1321(6) 0.146(4) Uani 1 1 d . . .
F6 F 0.8510(10) 0.5782(6) 1.1715(5) 0.191(6) Uani 1 1 d . . .
F7 F 0.7609(8) 0.0642(6) 1.0799(6) 0.167(5) Uani 1 1 d . . .
F8 F 0.8944(5) 0.1309(6) 1.1946(5) 0.120(3) Uani 1 1 d . . .
F9 F 0.7736(7) 0.1689(7) 1.1826(7) 0.158(5) Uani 1 1 d . . .
F16 F 0.8516(5) 0.1655(5) 0.7379(6) 0.120(3) Uani 1 1 d . . .
F17 F 0.7477(6) 0.0885(6) 0.6125(5) 0.132(3) Uani 1 1 d . . .
F18 F 0.7732(9) 0.0395(6) 0.7107(9) 0.192(6) Uani 1 1 d . . .
F19 F 0.4124(6) 0.4204(6) 0.9844(5) 0.109(3) Uani 1 1 d . . .
F20 F 0.3977(5) 0.3527(6) 1.0637(5) 0.119(3) Uani 1 1 d . . .
F21 F 0.5327(5) 0.4389(6) 1.1040(5) 0.139(4) Uani 1 1 d . . .
C70A C 0.3966(11) 0.0718(8) 0.8902(10) 0.166(4) Uani 0.519(9) 1 d PD D 1
F22A F 0.3931(13) 0.0542(11) 0.9567(11) 0.166(4) Uani 0.519(9) 1 d PD D 1
F23A F 0.4245(14) 0.0108(11) 0.8531(15) 0.166(4) Uani 0.519(9) 1 d PD D 1
F24A F 0.3057(12) 0.0577(11) 0.8314(13) 0.166(4) Uani 0.519(9) 1 d PD D 1
C70B C 0.3932(11) 0.0711(8) 0.8753(11) 0.166(4) Uani 0.481(9) 1 d PD D 2
F22B F 0.3669(14) 0.0329(12) 0.7909(12) 0.166(4) Uani 0.481(9) 1 d PD D 2
F23B F 0.3127(14) 0.0562(12) 0.8804(16) 0.166(4) Uani 0.481(9) 1 d PD D 2
F24B F 0.4449(13) 0.0277(13) 0.9171(15) 0.166(4) Uani 0.481(9) 1 d PD D 2
C71 C 0.5579(11) 0.8957(12) 0.6962(9) 0.099(4) Uani 0.50 1 d PGU . .
C72 C 0.6108(13) 0.8401(9) 0.7165(11) 0.101(5) Uani 0.50 1 d PGU . .
H72 H 0.6026 0.7922 0.6717 0.122 Uiso 0.50 1 calc PR . .
C73 C 0.6761(12) 0.8560(10) 0.8036(13) 0.104(5) Uani 0.50 1 d PGU . .
H73 H 0.7115 0.8188 0.8172 0.124 Uiso 0.50 1 calc PR . .
C74 C 0.6884(11) 0.9276(12) 0.8705(10) 0.114(5) Uani 0.50 1 d PGU . .
H74 H 0.7320 0.9383 0.9288 0.136 Uiso 0.50 1 calc PR . .
C75 C 0.6354(14) 0.9833(9) 0.8502(11) 0.114(5) Uani 0.50 1 d PGU . .
H75 H 0.6436 1.0312 0.8949 0.137 Uiso 0.50 1 calc PR . .
C76 C 0.5702(12) 0.9673(10) 0.7631(13) 0.104(5) Uani 0.50 1 d PGU . .
H76 H 0.5347 1.0046 0.7495 0.125 Uiso 0.50 1 calc PR . .
Cl2 Cl 0.4662(7) 0.8760(5) 0.5966(5) 0.134(3) Uani 0.50 1 d P . .
C77 C 0.041(3) 0.007(4) 0.513(2) 0.142(11) Uiso 0.314(12) 1 d PD E -1
H77A H -0.0053 -0.0102 0.4517 0.214 Uiso 0.314(12) 1 calc PR E -1
H77B H 0.0664 -0.0386 0.5228 0.214 Uiso 0.314(12) 1 calc PR E -1
H77C H 0.0918 0.0564 0.5298 0.214 Uiso 0.314(12) 1 calc PR E -1
C78 C -0.010(3) 0.028(4) 0.569(2) 0.142(11) Uiso 0.314(12) 1 d PD E -1
H78A H -0.0344 0.0759 0.5609 0.171 Uiso 0.314(12) 1 calc PR E -1
H78B H -0.0646 -0.0203 0.5496 0.171 Uiso 0.314(12) 1 calc PR E -1
C79 C 0.061(3) 0.052(3) 0.666(2) 0.142(11) Uiso 0.314(12) 1 d PD E -1
H79A H 0.1250 0.0799 0.6785 0.171 Uiso 0.314(12) 1 calc PR E -1
H79B H 0.0627 -0.0003 0.6788 0.171 Uiso 0.314(12) 1 calc PR E -1
C80 C 0.034(4) 0.110(3) 0.727(2) 0.142(11) Uiso 0.314(12) 1 d PD E -1
H80A H -0.0358 0.0968 0.6995 0.171 Uiso 0.314(12) 1 calc PR E -1
H80B H 0.0608 0.1689 0.7368 0.171 Uiso 0.314(12) 1 calc PR E -1
C81 C 0.072(4) 0.098(4) 0.817(2) 0.142(11) Uiso 0.314(12) 1 d PD E -1
H81A H 0.0501 0.1314 0.8523 0.214 Uiso 0.314(12) 1 calc PR E -1
H81B H 0.1413 0.1160 0.8466 0.214 Uiso 0.314(12) 1 calc PR E -1
H81C H 0.0487 0.0388 0.8069 0.214 Uiso 0.314(12) 1 calc PR E -1
C82 C 0.216(5) 0.135(6) 0.887(7) 0.16(2) Uiso 0.186(12) 1 d PD E -2
H82A H 0.2620 0.1897 0.9109 0.233 Uiso 0.186(12) 1 calc PR E -2
H82B H 0.1960 0.1078 0.8262 0.233 Uiso 0.186(12) 1 calc PR E -2
H82C H 0.2442 0.1001 0.9189 0.233 Uiso 0.186(12) 1 calc PR E -2
C83 C 0.127(6) 0.145(4) 0.898(7) 0.16(2) Uiso 0.186(12) 1 d PD E -2
H83A H 0.1473 0.1820 0.9575 0.186 Uiso 0.186(12) 1 calc PR E -2
H83B H 0.0911 0.1717 0.8581 0.186 Uiso 0.186(12) 1 calc PR E -2
C84 C 0.062(5) 0.057(4) 0.876(5) 0.16(2) Uiso 0.186(12) 1 d PD E -2
H84A H 0.1011 0.0214 0.8961 0.186 Uiso 0.186(12) 1 calc PR E -2
H84B H 0.0203 0.0291 0.8127 0.186 Uiso 0.186(12) 1 calc PR E -2
C85 C -0.001(6) 0.067(5) 0.922(6) 0.16(2) Uiso 0.186(12) 1 d PD E -2
H85A H -0.0678 0.0518 0.8779 0.186 Uiso 0.186(12) 1 calc PR E -2
H85B H 0.0193 0.1263 0.9601 0.186 Uiso 0.186(12) 1 calc PR E -2
C86 C 0.012(8) 0.009(7) 0.976(7) 0.16(2) Uiso 0.186(12) 1 d PD E -2
H86A H -0.0322 0.0101 0.9989 0.233 Uiso 0.186(12) 1 calc PR E -2
H86B H 0.0768 0.0294 1.0240 0.233 Uiso 0.186(12) 1 calc PR E -2
H86C H -0.0008 -0.0482 0.9390 0.233 Uiso 0.186(12) 1 calc PR E -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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N2 C1 C2 178.8(9) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C8 C3 C4 119.5(7) . .
C8 C3 P1 120.9(6) . .
C4 C3 P1 119.6(5) . .
C5 C4 C3 117.8(7) . .
C5 C4 H4 121.1 . .
C3 C4 H4 121.1 . .
C6 C5 C4 123.2(8) . .
C6 C5 H5 118.4 . .
C4 C5 H5 118.4 . .
C5 C6 C7 119.8(8) . .
C5 C6 H6 120.1 . .
C7 C6 H6 120.1 . .
C6 C7 C8 119.6(9) . .
C6 C7 H7 120.2 . .
C8 C7 H7 120.2 . .
C3 C8 C7 120.0(8) . .
C3 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C10 C9 C14 118.8(7) . .
C10 C9 P1 120.1(6) . .
C14 C9 P1 121.1(6) . .
C9 C10 C11 120.1(8) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 121.8(9) . .
C12 C11 H11 119.1 . .
C10 C11 H11 119.1 . .
C11 C12 C13 119.2(8) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
C14 C13 C12 119.7(8) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C9 120.4(8) . .
C13 C14 H14 119.8 . .
C9 C14 H14 119.8 . .
C20 C15 C16 118.2(6) . .
C20 C15 P1 118.0(5) . .
C16 C15 P1 123.6(5) . .
C17 C16 C15 120.6(7) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
C18 C17 C16 119.7(7) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 120.2(7) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C20 C19 C18 119.5(7) . .
C20 C19 H19 120.2 . .
C18 C19 H19 120.2 . .
C19 C20 O2 124.6(6) . .
C19 C20 C15 121.7(7) . .
O2 C20 C15 113.6(6) . .
C26 C21 C22 118.4(6) . .
C26 C21 P2 118.0(5) . .
C22 C21 P2 123.5(6) . .
C23 C22 C21 119.6(8) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C24 C23 C22 120.3(8) . .
C24 C23 H23 119.9 . .
C22 C23 H23 119.9 . .
C23 C24 C25 120.9(8) . .
C23 C24 H24 119.5 . .
C25 C24 H24 119.5 . .
C26 C25 C24 118.1(8) . .
C26 C25 H25 121.0 . .
C24 C25 H25 121.0 . .
C25 C26 C21 122.7(7) . .
C25 C26 O2 120.3(6) . .
C21 C26 O2 116.9(6) . .
C32 C27 C28 119.3(7) . .
C32 C27 P2 119.3(6) . .
C28 C27 P2 121.4(5) . .
C29 C28 C27 119.3(7) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C28 C29 C30 119.9(9) . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C31 C30 C29 118.5(8) . .
C31 C30 H30 120.7 . .
C29 C30 H30 120.7 . .
C32 C31 C30 122.3(9) . .
C32 C31 H31 118.8 . .
C30 C31 H31 118.8 . .
C31 C32 C27 120.6(9) . .
C31 C32 H32 119.7 . .
C27 C32 H32 119.7 . .
C34 C33 C38 120.0(7) . .
C34 C33 P2 121.4(6) . .
C38 C33 P2 118.0(6) . .
C33 C34 C35 118.6(10) . .
C33 C34 H34 120.7 . .
C35 C34 H34 120.7 . .
C36 C35 C34 122.3(11) . .
C36 C35 H35 118.9 . .
C34 C35 H35 118.9 . .
C37 C36 C35 117.9(10) . .
C37 C36 H36 121.0 . .
C35 C36 H36 121.0 . .
C36 C37 C38 122.6(11) . .
C36 C37 H37 118.7 . .
C38 C37 H37 118.7 . .
C37 C38 C33 118.7(10) . .
C37 C38 H38 120.7 . .
C33 C38 H38 120.7 . .
C40 C39 C44 115.6(7) . .
C40 C39 B1 124.0(7) . .
C44 C39 B1 120.3(7) . .
C39 C40 C41 122.5(7) . .
C39 C40 H40 118.7 . .
C41 C40 H40 118.7 . .
C42 C41 C40 120.2(7) . .
C42 C41 C45 121.4(8) . .
C40 C41 C45 118.4(8) . .
C43 C42 C41 119.5(7) . .
C43 C42 H42 120.2 . .
C41 C42 H42 120.2 . .
C42 C43 C44 120.0(8) . .
C42 C43 C46 120.2(8) . .
C44 C43 C46 119.8(8) . .
C39 C44 C43 122.2(7) . .
C39 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
F1 C45 F2 112.9(11) . .
F1 C45 F3 103.7(8) . .
F2 C45 F3 98.6(8) . .
F1 C45 C41 113.8(8) . .
F2 C45 C41 113.1(7) . .
F3 C45 C41 113.3(10) . .
F4 C46 F5 101.5(11) . .
F4 C46 F6 105.6(12) . .
F5 C46 F6 104.5(11) . .
F4 C46 C43 115.7(10) . .
F5 C46 C43 114.5(10) . .
F6 C46 C43 113.7(9) . .
C48 C47 C52 114.8(7) . .
C48 C47 B1 124.1(6) . .
C52 C47 B1 121.0(6) . .
C47 C48 C49 123.2(7) . .
C47 C48 H48 118.4 . .
C49 C48 H48 118.4 . .
C50 C49 C48 120.0(7) . .
C50 C49 C53 120.4(8) . .
C48 C49 C53 119.6(8) . .
C49 C50 C51 118.7(7) . .
C49 C50 H50 120.7 . .
C51 C50 H50 120.7 . .
C52 C51 C50 120.1(7) . .
C52 C51 C54 120.6(8) . .
C50 C51 C54 119.3(8) . .
C51 C52 C47 123.2(7) . .
C51 C52 H52 118.4 . .
C47 C52 H52 118.4 . .
F9 C53 F7 107.9(11) . .
F9 C53 F8 105.0(10) . .
F7 C53 F8 104.6(10) . .
F9 C53 C49 114.0(9) . .
F7 C53 C49 110.6(9) . .
F8 C53 C49 114.0(9) . .
F10B C54 F12B 108.3(14) . .
F12A C54 F11A 122.4(14) . .
F10B C54 F11B 103.4(11) . .
F12B C54 F11B 102.4(11) . .
F12A C54 F10A 96.4(15) . .
F11A C54 F10A 86.8(13) . .
F10B C54 C51 115.2(9) . .
F12A C54 C51 116.2(12) . .
F12B C54 C51 114.0(9) . .
F11A C54 C51 116.8(10) . .
F11B C54 C51 112.3(9) . .
F10A C54 C51 109.0(9) . .
C60 C55 C56 115.7(7) . .
C60 C55 B1 122.6(7) . .
C56 C55 B1 121.7(6) . .
C57 C56 C55 123.3(8) . .
C57 C56 H56 118.3 . .
C55 C56 H56 118.3 . .
C56 C57 C58 119.5(8) . .
C56 C57 C61 120.8(8) . .
C58 C57 C61 119.7(8) . .
C59 C58 C57 118.6(8) . .
C59 C58 H58 120.7 . .
C57 C58 H58 120.7 . .
C58 C59 C60 122.9(8) . .
C58 C59 C62 121.8(9) . .
C60 C59 C62 115.3(9) . .
C55 C60 C59 119.9(8) . .
C55 C60 H60 120.1 . .
C59 C60 H60 120.1 . .
F15B C61 F13B 105.7(16) . .
F13A C61 F15A 121.8(17) . .
F13A C61 F14A 95.3(17) . .
F15A C61 F14A 88.0(15) . .
F15B C61 F14B 104.8(14) . .
F13B C61 F14B 99.1(13) . .
F15B C61 C57 116.7(12) . .
F13B C61 C57 115.3(11) . .
F13A C61 C57 118.2(11) . .
F15A C61 C57 115.9(13) . .
F14A C61 C57 107.5(11) . .
F14B C61 C57 113.3(10) . .
F18 C62 F16 111.7(13) . .
F18 C62 F17 104.9(11) . .
F16 C62 F17 101.1(9) . .
F18 C62 C59 113.7(9) . .
F16 C62 C59 114.3(9) . .
F17 C62 C59 109.9(10) . .
C64 C63 C68 115.7(7) . .
C64 C63 B1 124.2(7) . .
C68 C63 B1 120.1(7) . .
C65 C64 C63 121.9(8) . .
C65 C64 H64 119.1 . .
C63 C64 H64 119.1 . .
C64 C65 C66 121.4(8) . .
C64 C65 C69 118.9(10) . .
C66 C65 C69 119.6(9) . .
C67 C66 C65 117.6(8) . .
C67 C66 H66 121.2 . .
C65 C66 H66 121.2 . .
C66 C67 C68 122.6(9) . .
C66 C67 C70B 123.4(10) . .
C68 C67 C70B 113.8(10) . .
C66 C67 C70A 118.6(10) . .
C68 C67 C70A 118.7(11) . .
C67 C68 C63 120.8(9) . .
C67 C68 H68 119.6 . .
C63 C68 H68 119.6 . .
F19 C69 F21 105.8(12) . .
F19 C69 F20 105.9(7) . .
F21 C69 F20 105.9(9) . .
F19 C69 C65 113.5(8) . .
F21 C69 C65 112.5(7) . .
F20 C69 C65 112.6(11) . .
O1 N1 Mo1 177.0(5) . .
C1 N2 Mo1 173.9(6) . .
C26 O2 C20 119.7(5) . .
C15 P1 C3 103.5(3) . .
C15 P1 C9 103.9(3) . .
C3 P1 C9 103.1(3) . .
C15 P1 Mo1 117.2(2) . .
C3 P1 Mo1 114.2(2) . .
C9 P1 Mo1 113.4(2) . .
C27 P2 C33 103.7(3) . .
C27 P2 C21 100.5(3) . .
C33 P2 C21 103.7(3) . .
C27 P2 Mo1 116.8(2) . .
C33 P2 Mo1 109.1(2) . .
C21 P2 Mo1 121.1(2) . .
N1 Mo1 N2 177.3(2) . .
N1 Mo1 Cl1 93.71(17) . 2_566
N2 Mo1 Cl1 84.83(15) . 2_566
N1 Mo1 Cl1 92.19(18) . .
N2 Mo1 Cl1 90.36(15) . .
Cl1 Mo1 Cl1 102.70(5) 2_566 .
N1 Mo1 P2 87.85(17) . .
N2 Mo1 P2 89.69(15) . .
Cl1 Mo1 P2 82.30(5) 2_566 .
Cl1 Mo1 P2 174.98(5) . .
N1 Mo1 P1 98.44(17) . .
N2 Mo1 P1 83.02(15) . .
Cl1 Mo1 P1 167.85(6) 2_566 .
Cl1 Mo1 P1 77.10(5) . .
P2 Mo1 P1 97.92(5) . .
N1 Mo1 Mo1 94.72(16) . 2_566
N2 Mo1 Mo1 86.16(14) . 2_566
Cl1 Mo1 Mo1 51.47(4) 2_566 2_566
Cl1 Mo1 Mo1 51.23(4) . 2_566
P2 Mo1 Mo1 133.77(4) . 2_566
P1 Mo1 Mo1 127.04(5) . 2_566
Mo1 Cl1 Mo1 77.30(5) 2_566 .
C47 B1 C39 110.2(6) . .
C47 B1 C55 109.5(6) . .
C39 B1 C55 109.6(6) . .
C47 B1 C63 108.8(6) . .
C39 B1 C63 109.1(6) . .
C55 B1 C63 109.7(6) . .
F24A C70A F23A 105.1(8) . .
F24A C70A F22A 105.7(8) . .
F23A C70A F22A 105.3(8) . .
F24A C70A C67 107.9(11) . .
F23A C70A C67 119.0(13) . .
F22A C70A C67 112.8(12) . .
F23B C70B F22B 105.7(8) . .
F23B C70B F24B 106.0(8) . .
F22B C70B F24B 105.7(8) . .
F23B C70B C67 113.4(13) . .
F22B C70B C67 115.8(14) . .
F24B C70B C67 109.5(13) . .
C72 C71 C76 120.0 . .
C72 C71 Cl2 124.2(13) . .
C76 C71 Cl2 115.2(13) . .
C73 C72 C71 120.0 . .
C73 C72 H72 120.0 . .
C71 C72 H72 120.0 . .
C72 C73 C74 120.0 . .
C72 C73 H73 120.0 . .
C74 C73 H73 120.0 . .
C73 C74 C75 120.0 . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C76 C75 C74 120.0 . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C75 C76 C71 120.0 . .
C75 C76 H76 120.0 . .
C71 C76 H76 120.0 . .
C78 C77 H77A 109.5 . .
C78 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C78 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C79 C78 C77 109.9(15) . .
C79 C78 H78A 109.7 . .
C77 C78 H78A 109.7 . .
C79 C78 H78B 109.7 . .
C77 C78 H78B 109.7 . .
H78A C78 H78B 108.2 . .
C78 C79 C80 112.1(15) . .
C78 C79 H79A 109.2 . .
C80 C79 H79A 109.2 . .
C78 C79 H79B 109.2 . .
C80 C79 H79B 109.2 . .
H79A C79 H79B 107.9 . .
C79 C80 C81 110.4(15) . .
C79 C80 H80A 109.6 . .
C81 C80 H80A 109.6 . .
C79 C80 H80B 109.6 . .
C81 C80 H80B 109.6 . .
H80A C80 H80B 108.1 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C83 C82 H82A 109.5 . .
C83 C82 H82B 109.5 . .
H82A C82 H82B 111.0 . .
C83 C82 H82C 108.0 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C84 C83 C82 108.9(15) . .
C84 C83 H83A 109.9 . .
C82 C83 H83A 109.9 . .
C84 C83 H83B 109.9 . .
C82 C83 H83B 109.9 . .
H83A C83 H83B 108.3 . .
C83 C84 C85 109.3(15) . .
C83 C84 H84A 109.8 . .
C85 C84 H84A 109.8 . .
C83 C84 H84B 109.8 . .
C85 C84 H84B 109.8 . .
H84A C84 H84B 108.3 . .
C84 C85 C86 109.0(15) . .
C84 C85 H85A 109.9 . .
C86 C85 H85A 111.0 . .
C84 C85 H85B 109.9 . .
C86 C85 H85B 111.0 . .
H85A C85 H85B 108.3 . .
C85 C86 H86A 109.5 . .
C85 C86 H86B 109.5 . .
H86A C86 H86B 109.5 . .
C85 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.120(9) .
C1 C2 1.483(12) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C8 1.366(10) .
C3 C4 1.404(10) .
C3 P1 1.821(7) .
C4 C5 1.374(11) .
C4 H4 0.9300 .
C5 C6 1.340(14) .
C5 H5 0.9300 .
C6 C7 1.353(14) .
C6 H6 0.9300 .
C7 C8 1.412(12) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.381(10) .
C9 C14 1.392(10) .
C9 P1 1.836(7) .
C10 C11 1.381(11) .
C10 H10 0.9300 .
C11 C12 1.343(13) .
C11 H11 0.9300 .
C12 C13 1.401(14) .
C12 H12 0.9300 .
C13 C14 1.383(12) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C20 1.387(10) .
C15 C16 1.404(10) .
C15 P1 1.812(7) .
C16 C17 1.385(10) .
C16 H16 0.9300 .
C17 C18 1.384(12) .
C17 H17 0.9300 .
C18 C19 1.396(11) .
C18 H18 0.9300 .
C19 C20 1.368(9) .
C19 H19 0.9300 .
C20 O2 1.387(8) .
C21 C26 1.379(10) .
C21 C22 1.393(10) .
C21 P2 1.849(7) .
C22 C23 1.389(12) .
C22 H22 0.9300 .
C23 C24 1.364(13) .
C23 H23 0.9300 .
C24 C25 1.392(12) .
C24 H24 0.9300 .
C25 C26 1.364(10) .
C25 H25 0.9300 .
C26 O2 1.385(8) .
C27 C32 1.381(11) .
C27 C28 1.401(10) .
C27 P2 1.827(7) .
C28 C29 1.385(10) .
C28 H28 0.9300 .
C29 C30 1.399(14) .
C29 H29 0.9300 .
C30 C31 1.374(14) .
C30 H30 0.9300 .
C31 C32 1.330(12) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 C34 1.370(12) .
C33 C38 1.399(12) .
C33 P2 1.838(7) .
C34 C35 1.407(14) .
C34 H34 0.9300 .
C35 C36 1.367(17) .
C35 H35 0.9300 .
C36 C37 1.353(17) .
C36 H36 0.9300 .
C37 C38 1.392(13) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.382(10) .
C39 C44 1.392(10) .
C39 B1 1.640(11) .
C40 C41 1.392(10) .
C40 H40 0.9300 .
C41 C42 1.368(12) .
C41 C45 1.485(12) .
C42 C43 1.357(12) .
C42 H42 0.9300 .
C43 C44 1.403(11) .
C43 C46 1.468(13) .
C44 H44 0.9300 .
C45 F1 1.237(11) .
C45 F2 1.299(10) .
C45 F3 1.350(13) .
C46 F4 1.282(13) .
C46 F5 1.295(13) .
C46 F6 1.319(14) .
C47 C48 1.381(10) .
C47 C52 1.408(10) .
C47 B1 1.630(11) .
C48 C49 1.412(11) .
C48 H48 0.9300 .
C49 C50 1.377(11) .
C49 C53 1.477(13) .
C50 C51 1.389(12) .
C50 H50 0.9300 .
C51 C52 1.389(11) .
C51 C54 1.443(13) .
C52 H52 0.9300 .
C53 F9 1.296(14) .
C53 F7 1.324(13) .
C53 F8 1.334(12) .
C54 F10B 1.328(8) .
C54 F12A 1.338(9) .
C54 F12B 1.343(8) .
C54 F11A 1.347(9) .
C54 F11B 1.353(8) .
C54 F10A 1.364(9) .
C55 C60 1.383(10) .
C55 C56 1.400(11) .
C55 B1 1.652(11) .
C56 C57 1.372(11) .
C56 H56 0.9300 .
C57 C58 1.386(12) .
C57 C61 1.444(14) .
C58 C59 1.324(13) .
C58 H58 0.9300 .
C59 C60 1.413(11) .
C59 C62 1.527(13) .
C60 H60 0.9300 .
C61 F15B 1.335(9) .
C61 F13B 1.337(9) .
C61 F13A 1.339(9) .
C61 F15A 1.341(9) .
C61 F14A 1.354(10) .
C61 F14B 1.361(9) .
C62 F18 1.264(13) .
C62 F16 1.308(13) .
C62 F17 1.342(13) .
C63 C64 1.376(10) .
C63 C68 1.396(11) .
C63 B1 1.654(10) .
C64 C65 1.375(11) .
C64 H64 0.9300 .
C65 C66 1.376(14) .
C65 C69 1.497(14) .
C66 C67 1.320(15) .
C66 H66 0.9300 .
C67 C68 1.392(12) .
C67 C70B 1.533(9) .
C67 C70A 1.541(9) .
C68 H68 0.9300 .
C69 F19 1.316(12) .
C69 F21 1.318(13) .
C69 F20 1.344(12) .
N1 O1 1.178(7) .
N1 Mo1 1.779(6) .
N2 Mo1 2.188(6) .
P1 Mo1 2.6270(17) .
P2 Mo1 2.6106(17) .
Mo1 Cl1 2.4106(16) 2_566
Mo1 Cl1 2.4189(17) .
Mo1 Mo1 3.0162(10) 2_566
Cl1 Mo1 2.4106(16) 2_566
C70A F24A 1.328(8) .
C70A F23A 1.329(8) .
C70A F22A 1.329(8) .
C70B F23B 1.327(8) .
C70B F22B 1.327(8) .
C70B F24B 1.328(8) .
C71 C72 1.3900 .
C71 C76 1.3900 .
C71 Cl2 1.673(17) .
C72 C73 1.3900 .
C72 H72 0.9300 .
C73 C74 1.3900 .
C73 H73 0.9300 .
C74 C75 1.3900 .
C74 H74 0.9300 .
C75 C76 1.3900 .
C75 H75 0.9300 .
C76 H76 0.9300 .
C77 C78 1.552(10) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 C79 1.531(10) .
C78 H78A 0.9700 .
C78 H78B 0.9700 .
C79 C80 1.536(10) .
C79 H79A 0.9700 .
C79 H79B 0.9700 .
C80 C81 1.548(10) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C82 C83 1.550(11) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
C83 C84 1.545(11) .
C83 H83A 0.9700 .
C83 H83B 0.9700 .
C84 C85 1.546(11) .
C84 H84A 0.9700 .
C84 H84B 0.9700 .
C85 C86 1.547(11) .
C85 H85A 0.9700 .
C85 H85B 0.9700 .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139146672
