#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:13:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179619 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/83/4508364.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_4508364
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         'C42 H37 Mo N4 O2 P2, 0.5(Cl6 Zn2), C7 H8, '
_chemical_formula_sum            'C49 H45 Cl3 Mo N4 O2 P2 Zn'
_chemical_formula_weight         1051.51
_chemical_name_systematic
;Tris(acetonitrile)(nitrosyl)[(oxydibenzene-2,1-diyl)bis(diphenylphosphane-κP)]molybdenum hemikis[di-μ-chloro(tetrachloro)dizincate] toluene
solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.415(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.0576(4)
_cell_length_b                   14.3652(3)
_cell_length_c                   17.2290(4)
_cell_measurement_reflns_used    7983
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      29.43
_cell_measurement_theta_min      2.48
_cell_volume                     4942.06(18)
_computing_cell_refinement
;
CrysAlisPro, Version 1.171.33.55 (Agilent Technologies, 2012).
;
_computing_data_collection
;
CrysAlisPro, Version 1.171.33.55 (Agilent Technologies, 2012).
;
_computing_data_reduction
;
CrysAlisPro, Version 1.171.33.55 (Agilent Technologies, 2012).
;
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0898
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36864
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Version 1.171.33.55 (Agilent Technologies, 2012).
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            orange
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9379
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.1531
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0392P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1070
_reflns_number_gt                5081
_reflns_number_total             9379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs4004276_si_002.cif
_cod_data_source_block           2(CCDC-921393)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4508364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_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 0.2960(3) 0.0943(4) 0.4493(4) 0.0354(15) Uani 1 1 d . . .
C2 C 0.3211(3) 0.1320(4) 0.5258(3) 0.0577(19) Uani 1 1 d . . .
H2A H 0.2866 0.1684 0.5463 0.087 Uiso 1 1 calc R . .
H2B H 0.3594 0.1705 0.5203 0.087 Uiso 1 1 calc R . .
H2C H 0.3335 0.0816 0.5609 0.087 Uiso 1 1 calc R . .
C3 C 0.3697(3) 0.1536(4) 0.2446(3) 0.0457(17) Uani 1 1 d . . .
C4 C 0.4345(3) 0.2009(5) 0.2360(5) 0.091(3) Uani 1 1 d . . .
H4A H 0.4576 0.1689 0.1975 0.136 Uiso 1 1 calc R . .
H4B H 0.4616 0.2001 0.2850 0.136 Uiso 1 1 calc R . .
H4C H 0.4263 0.2641 0.2198 0.136 Uiso 1 1 calc R . .
C5 C 0.3532(3) -0.1309(4) 0.2727(4) 0.0464(17) Uani 1 1 d . . .
C6 C 0.4048(4) -0.2028(6) 0.2648(5) 0.115(3) Uani 1 1 d . . .
H6A H 0.3924 -0.2590 0.2899 0.172 Uiso 1 1 calc R . .
H6B H 0.4471 -0.1812 0.2888 0.172 Uiso 1 1 calc R . .
H6C H 0.4084 -0.2148 0.2106 0.172 Uiso 1 1 calc R . .
C7 C 0.2865(3) -0.0265(4) 0.0852(3) 0.0327(14) Uani 1 1 d . . .
C8 C 0.3339(3) 0.0427(4) 0.0777(3) 0.0437(16) Uani 1 1 d . . .
H8 H 0.3252 0.1026 0.0944 0.052 Uiso 1 1 calc R . .
C9 C 0.3932(3) 0.0253(5) 0.0464(4) 0.0564(18) Uani 1 1 d . . .
H9 H 0.4241 0.0728 0.0416 0.068 Uiso 1 1 calc R . .
C10 C 0.4061(3) -0.0647(5) 0.0223(4) 0.069(2) Uani 1 1 d . . .
H10 H 0.4460 -0.0777 0.0011 0.083 Uiso 1 1 calc R . .
C11 C 0.3601(4) -0.1347(5) 0.0294(4) 0.062(2) Uani 1 1 d . . .
H11 H 0.3690 -0.1945 0.0126 0.074 Uiso 1 1 calc R . .
C12 C 0.3009(3) -0.1165(4) 0.0614(3) 0.0406(16) Uani 1 1 d . . .
H12 H 0.2705 -0.1643 0.0671 0.049 Uiso 1 1 calc R . .
C13 C 0.1815(3) 0.1056(3) 0.0707(3) 0.0294(13) Uani 1 1 d . . .
C14 C 0.1916(3) 0.1115(4) -0.0072(3) 0.0450(17) Uani 1 1 d . . .
H14 H 0.2147 0.0640 -0.0298 0.054 Uiso 1 1 calc R . .
C15 C 0.1685(3) 0.1855(4) -0.0522(3) 0.0461(17) Uani 1 1 d . . .
H15 H 0.1750 0.1871 -0.1049 0.055 Uiso 1 1 calc R . .
C16 C 0.1358(3) 0.2567(4) -0.0195(3) 0.0464(17) Uani 1 1 d . . .
H16 H 0.1213 0.3080 -0.0494 0.056 Uiso 1 1 calc R . .
C17 C 0.1246(3) 0.2522(4) 0.0571(4) 0.0580(19) Uani 1 1 d . . .
H17 H 0.1017 0.3001 0.0793 0.070 Uiso 1 1 calc R . .
C18 C 0.1471(3) 0.1770(4) 0.1018(3) 0.0495(18) Uani 1 1 d . . .
H18 H 0.1388 0.1745 0.1539 0.059 Uiso 1 1 calc R . .
C19 C 0.1488(3) -0.0850(3) 0.0984(3) 0.0259(13) Uani 1 1 d . . .
C20 C 0.0943(3) -0.0699(4) 0.0452(3) 0.0359(15) Uani 1 1 d . . .
H20 H 0.0902 -0.0135 0.0187 0.043 Uiso 1 1 calc R . .
C21 C 0.0450(3) -0.1380(4) 0.0304(3) 0.0465(17) Uani 1 1 d . . .
H21 H 0.0085 -0.1268 -0.0058 0.056 Uiso 1 1 calc R . .
C22 C 0.0504(3) -0.2217(4) 0.0695(4) 0.0465(16) Uani 1 1 d . . .
H22 H 0.0175 -0.2671 0.0603 0.056 Uiso 1 1 calc R . .
C23 C 0.1047(3) -0.2372(4) 0.1222(3) 0.0404(15) Uani 1 1 d . . .
H23 H 0.1089 -0.2938 0.1484 0.048 Uiso 1 1 calc R . .
C24 C 0.1530(3) -0.1703(4) 0.1368(3) 0.0260(13) Uani 1 1 d . . .
C25 C 0.1744(3) -0.2012(3) 0.3172(3) 0.0333(14) Uani 1 1 d . . .
C26 C 0.1679(3) -0.2601(4) 0.3798(3) 0.0444(16) Uani 1 1 d . . .
H26 H 0.1472 -0.2382 0.4223 0.053 Uiso 1 1 calc R . .
C27 C 0.1913(3) -0.3506(4) 0.3806(3) 0.0500(18) Uani 1 1 d . . .
H27 H 0.1852 -0.3890 0.4228 0.060 Uiso 1 1 calc R . .
C28 C 0.2238(3) -0.3844(4) 0.3191(4) 0.0509(18) Uani 1 1 d . . .
H28 H 0.2417 -0.4442 0.3208 0.061 Uiso 1 1 calc R . .
C29 C 0.2292(3) -0.3279(4) 0.2552(3) 0.0424(16) Uani 1 1 d . . .
H29 H 0.2505 -0.3499 0.2132 0.051 Uiso 1 1 calc R . .
C30 C 0.2033(3) -0.2390(4) 0.2535(3) 0.0322(14) Uani 1 1 d . . .
C31 C 0.0675(3) -0.0723(4) 0.2776(3) 0.0281(13) Uani 1 1 d . . .
C32 C 0.0222(3) -0.1426(4) 0.2878(4) 0.0553(18) Uani 1 1 d . . .
H32 H 0.0367 -0.1959 0.3150 0.066 Uiso 1 1 calc R . .
C33 C -0.0440(4) -0.1357(5) 0.2589(5) 0.068(2) Uani 1 1 d . . .
H33 H -0.0729 -0.1848 0.2664 0.082 Uiso 1 1 calc R . .
C34 C -0.0682(3) -0.0590(6) 0.2195(4) 0.064(2) Uani 1 1 d . . .
H34 H -0.1131 -0.0545 0.2010 0.077 Uiso 1 1 calc R . .
C35 C -0.0247(3) 0.0109(5) 0.2081(4) 0.070(2) Uani 1 1 d . . .
H35 H -0.0397 0.0639 0.1810 0.084 Uiso 1 1 calc R . .
C36 C 0.0415(3) 0.0037(4) 0.2365(4) 0.0519(18) Uani 1 1 d . . .
H36 H 0.0701 0.0526 0.2275 0.062 Uiso 1 1 calc R . .
C37 C 0.1465(3) -0.0573(3) 0.4232(3) 0.0296(14) Uani 1 1 d . . .
C38 C 0.1997(3) -0.0790(4) 0.4770(3) 0.0391(15) Uani 1 1 d . . .
H38 H 0.2372 -0.1078 0.4600 0.047 Uiso 1 1 calc R . .
C39 C 0.1986(3) -0.0589(4) 0.5552(3) 0.0421(16) Uani 1 1 d . . .
H39 H 0.2352 -0.0735 0.5902 0.050 Uiso 1 1 calc R . .
C40 C 0.1427(3) -0.0169(4) 0.5812(3) 0.0443(16) Uani 1 1 d . . .
H40 H 0.1413 -0.0042 0.6339 0.053 Uiso 1 1 calc R . .
C41 C 0.0899(3) 0.0057(4) 0.5290(4) 0.0450(17) Uani 1 1 d . . .
H41 H 0.0526 0.0348 0.5463 0.054 Uiso 1 1 calc R . .
C42 C 0.0909(3) -0.0145(3) 0.4494(3) 0.0355(15) Uani 1 1 d . . .
H42 H 0.0545 0.0009 0.4143 0.043 Uiso 1 1 calc R . .
N1 N 0.1773(2) 0.1250(3) 0.2825(2) 0.0307(11) Uani 1 1 d . . .
N2 N 0.2765(2) 0.0653(3) 0.3912(3) 0.0315(12) Uani 1 1 d . . .
N3 N 0.3204(2) 0.1187(3) 0.2494(2) 0.0353(12) Uani 1 1 d . . .
N4 N 0.3126(2) -0.0772(3) 0.2761(2) 0.0332(12) Uani 1 1 d . . .
O1 O 0.1380(2) 0.1860(3) 0.2948(2) 0.0487(11) Uani 1 1 d . . .
O2 O 0.21011(17) -0.1844(2) 0.18796(19) 0.0295(9) Uani 1 1 d . . .
P1 P 0.21078(7) 0.00517(9) 0.13154(8) 0.0262(4) Uani 1 1 d . . .
P2 P 0.15429(7) -0.07629(9) 0.31868(8) 0.0272(4) Uani 1 1 d . . .
Cl1 Cl 0.45227(8) 0.01581(11) 0.41409(9) 0.0564(5) Uani 1 1 d . . .
Cl2 Cl 0.49221(9) 0.22883(11) 0.54092(11) 0.0677(5) Uani 1 1 d . . .
Cl3 Cl 0.62275(9) 0.11978(12) 0.42519(12) 0.0730(6) Uani 1 1 d . . .
Mo1 Mo 0.23615(2) 0.03480(3) 0.27377(3) 0.02378(13) Uani 1 1 d . . .
Zn1 Zn 0.53359(4) 0.10165(5) 0.49014(4) 0.0471(2) Uani 1 1 d . . .
C43A C 0.6107(5) -0.0420(7) 0.2055(6) 0.090(4) Uani 0.586(10) 1 d PGDU A 1
C44A C 0.6187(5) -0.0996(8) 0.1422(5) 0.105(4) Uani 0.586(10) 1 d PGU A 1
H44A H 0.5870 -0.0992 0.0992 0.126 Uiso 0.586(10) 1 calc PR A 1
C45A C 0.6742(6) -0.1577(6) 0.1432(5) 0.101(5) Uani 0.586(10) 1 d PGU A 1
H45A H 0.6796 -0.1962 0.1008 0.121 Uiso 0.586(10) 1 calc PR A 1
C46A C 0.7216(5) -0.1583(6) 0.2074(6) 0.093(4) Uani 0.586(10) 1 d PGU A 1
H46A H 0.7588 -0.1971 0.2081 0.112 Uiso 0.586(10) 1 calc PR A 1
C47A C 0.7136(5) -0.1007(8) 0.2707(5) 0.088(4) Uani 0.586(10) 1 d PGU A 1
H47A H 0.7454 -0.1010 0.3137 0.106 Uiso 0.586(10) 1 calc PR A 1
C48A C 0.6581(6) -0.0425(7) 0.2697(5) 0.085(4) Uani 0.586(10) 1 d PGU A 1
H48A H 0.6528 -0.0040 0.3121 0.102 Uiso 0.586(10) 1 calc PR A 1
C49A C 0.5530(7) 0.0193(10) 0.2056(9) 0.116(6) Uani 0.586(10) 1 d PDU A 1
H49A H 0.5556 0.0666 0.1667 0.174 Uiso 0.586(10) 1 calc PR A 1
H49B H 0.5528 0.0479 0.2560 0.174 Uiso 0.586(10) 1 calc PR A 1
H49C H 0.5127 -0.0162 0.1944 0.174 Uiso 0.586(10) 1 calc PR A 1
C43B C 0.6804(7) -0.1160(11) 0.2267(8) 0.086(5) Uani 0.414(10) 1 d PGDU A 2
C44B C 0.6435(9) -0.0521(11) 0.2654(7) 0.093(6) Uani 0.414(10) 1 d PGU A 2
H44B H 0.6628 -0.0221 0.3097 0.112 Uiso 0.414(10) 1 calc PR A 2
C45B C 0.5775(8) -0.0329(10) 0.2377(8) 0.106(6) Uani 0.414(10) 1 d PGU A 2
H45B H 0.5528 0.0099 0.2636 0.127 Uiso 0.414(10) 1 calc PR A 2
C46B C 0.5486(7) -0.0777(11) 0.1714(9) 0.115(6) Uani 0.414(10) 1 d PGU A 2
H46B H 0.5045 -0.0649 0.1529 0.139 Uiso 0.414(10) 1 calc PR A 2
C47B C 0.5855(9) -0.1417(10) 0.1327(7) 0.107(6) Uani 0.414(10) 1 d PGU A 2
H47B H 0.5662 -0.1716 0.0883 0.128 Uiso 0.414(10) 1 calc PR A 2
C48B C 0.6515(9) -0.1608(9) 0.1603(8) 0.093(6) Uani 0.414(10) 1 d PGU A 2
H48B H 0.6762 -0.2036 0.1344 0.112 Uiso 0.414(10) 1 calc PR A 2
C49B C 0.7469(8) -0.1434(14) 0.2595(11) 0.091(7) Uani 0.414(10) 1 d PDU A 2
H49D H 0.7767 -0.0913 0.2587 0.136 Uiso 0.414(10) 1 calc PR A 2
H49E H 0.7629 -0.1933 0.2293 0.136 Uiso 0.414(10) 1 calc PR A 2
H49F H 0.7449 -0.1638 0.3123 0.136 Uiso 0.414(10) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Re Re -1.0185 7.2310 '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_3
N2 C1 C2 179.5(7) .
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 .
N3 C3 C4 178.4(7) .
C3 C4 H4A 109.5 .
C3 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C3 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
N4 C5 C6 177.3(7) .
C5 C6 H6A 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C5 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C8 C7 C12 118.2(5) .
C8 C7 P1 117.6(4) .
C12 C7 P1 124.1(4) .
C9 C8 C7 122.1(6) .
C9 C8 H8 118.9 .
C7 C8 H8 118.9 .
C8 C9 C10 118.6(6) .
C8 C9 H9 120.7 .
C10 C9 H9 120.7 .
C11 C10 C9 120.4(6) .
C11 C10 H10 119.8 .
C9 C10 H10 119.8 .
C10 C11 C12 120.4(6) .
C10 C11 H11 119.8 .
C12 C11 H11 119.8 .
C11 C12 C7 120.2(5) .
C11 C12 H12 119.9 .
C7 C12 H12 119.9 .
C18 C13 C14 117.3(5) .
C18 C13 P1 120.5(4) .
C14 C13 P1 122.2(4) .
C15 C14 C13 121.7(5) .
C15 C14 H14 119.1 .
C13 C14 H14 119.1 .
C16 C15 C14 119.9(5) .
C16 C15 H15 120.1 .
C14 C15 H15 120.1 .
C17 C16 C15 119.6(5) .
C17 C16 H16 120.2 .
C15 C16 H16 120.2 .
C16 C17 C18 120.3(6) .
C16 C17 H17 119.9 .
C18 C17 H17 119.9 .
C13 C18 C17 121.2(5) .
C13 C18 H18 119.4 .
C17 C18 H18 119.4 .
C20 C19 C24 117.7(5) .
C20 C19 P1 124.3(4) .
C24 C19 P1 117.5(4) .
C19 C20 C21 121.0(5) .
C19 C20 H20 119.5 .
C21 C20 H20 119.5 .
C22 C21 C20 120.1(6) .
C22 C21 H21 120.0 .
C20 C21 H21 120.0 .
C23 C22 C21 119.1(6) .
C23 C22 H22 120.4 .
C21 C22 H22 120.4 .
C22 C23 C24 120.8(5) .
C22 C23 H23 119.6 .
C24 C23 H23 119.6 .
C23 C24 C19 121.3(5) .
C23 C24 O2 122.6(5) .
C19 C24 O2 116.0(5) .
C26 C25 C30 116.7(5) .
C26 C25 P2 123.2(4) .
C30 C25 P2 119.8(4) .
C27 C26 C25 121.7(5) .
C27 C26 H26 119.2 .
C25 C26 H26 119.2 .
C26 C27 C28 120.5(5) .
C26 C27 H27 119.8 .
C28 C27 H27 119.8 .
C29 C28 C27 118.8(5) .
C29 C28 H28 120.6 .
C27 C28 H28 120.6 .
C30 C29 C28 120.3(5) .
C30 C29 H29 119.8 .
C28 C29 H29 119.8 .
C29 C30 O2 118.3(5) .
C29 C30 C25 121.8(5) .
O2 C30 C25 119.8(5) .
C36 C31 C32 115.1(5) .
C36 C31 P2 121.9(4) .
C32 C31 P2 123.0(5) .
C33 C32 C31 121.6(7) .
C33 C32 H32 119.2 .
C31 C32 H32 119.2 .
C34 C33 C32 121.7(7) .
C34 C33 H33 119.2 .
C32 C33 H33 119.2 .
C35 C34 C33 117.9(7) .
C35 C34 H34 121.0 .
C33 C34 H34 121.0 .
C34 C35 C36 120.4(7) .
C34 C35 H35 119.8 .
C36 C35 H35 119.8 .
C35 C36 C31 123.3(6) .
C35 C36 H36 118.4 .
C31 C36 H36 118.4 .
C38 C37 C42 118.5(5) .
C38 C37 P2 119.3(4) .
C42 C37 P2 121.9(5) .
C39 C38 C37 121.6(5) .
C39 C38 H38 119.2 .
C37 C38 H38 119.2 .
C38 C39 C40 119.7(6) .
C38 C39 H39 120.1 .
C40 C39 H39 120.1 .
C41 C40 C39 119.5(5) .
C41 C40 H40 120.2 .
C39 C40 H40 120.2 .
C40 C41 C42 120.8(6) .
C40 C41 H41 119.6 .
C42 C41 H41 119.6 .
C37 C42 C41 119.8(6) .
C37 C42 H42 120.1 .
C41 C42 H42 120.1 .
O1 N1 Mo1 174.9(4) .
C1 N2 Mo1 169.9(5) .
C3 N3 Mo1 169.3(5) .
C5 N4 Mo1 174.9(5) .
C24 O2 C30 117.2(4) .
C7 P1 C13 100.3(2) .
C7 P1 C19 104.5(2) .
C13 P1 C19 101.8(2) .
C7 P1 Mo1 111.66(18) .
C13 P1 Mo1 116.71(17) .
C19 P1 Mo1 119.52(16) .
C31 P2 C25 103.2(2) .
C31 P2 C37 102.1(2) .
C25 P2 C37 101.3(2) .
C31 P2 Mo1 119.92(18) .
C25 P2 Mo1 118.25(18) .
C37 P2 Mo1 109.38(16) .
Zn1 Cl1 Zn1 87.35(6) 3_656
N1 Mo1 N3 98.61(18) .
N1 Mo1 N2 88.05(17) .
N3 Mo1 N2 80.60(16) .
N1 Mo1 N4 174.04(18) .
N3 Mo1 N4 81.72(16) .
N2 Mo1 N4 86.13(16) .
N1 Mo1 P2 88.69(13) .
N3 Mo1 P2 169.54(13) .
N2 Mo1 P2 92.25(12) .
N4 Mo1 P2 90.24(11) .
N1 Mo1 P1 97.64(14) .
N3 Mo1 P1 89.72(12) .
N2 Mo1 P1 169.43(12) .
N4 Mo1 P1 88.31(12) .
P2 Mo1 P1 96.76(5) .
Cl3 Zn1 Cl2 116.90(7) .
Cl3 Zn1 Cl1 109.40(7) .
Cl2 Zn1 Cl1 112.76(7) .
Cl3 Zn1 Cl1 112.86(7) 3_656
Cl2 Zn1 Cl1 109.74(7) 3_656
Cl1 Zn1 Cl1 92.65(6) 3_656
C44A C43A C48A 120.0 .
C44A C43A C49A 120.9(10) .
C48A C43A C49A 119.1(10) .
C45A C44A C43A 120.0 .
C45A C44A H44A 120.0 .
C43A C44A H44A 120.0 .
C44A C45A C46A 120.0 .
C44A C45A H45A 120.0 .
C46A C45A H45A 120.0 .
C47A C46A C45A 120.0 .
C47A C46A H46A 120.0 .
C45A C46A H46A 120.0 .
C48A C47A C46A 120.0 .
C48A C47A H47A 120.0 .
C46A C47A H47A 120.0 .
C47A C48A C43A 120.0 .
C47A C48A H48A 120.0 .
C43A C48A H48A 120.0 .
C43A C49A H49A 109.5 .
C43A C49A H49B 109.5 .
H49A C49A H49B 109.5 .
C43A C49A H49C 109.5 .
H49A C49A H49C 109.5 .
H49B C49A H49C 109.5 .
C44B C43B C48B 120.0 .
C44B C43B C49B 120.2(14) .
C48B C43B C49B 119.5(14) .
C45B C44B C43B 120.0 .
C45B C44B H44B 120.0 .
C43B C44B H44B 120.0 .
C44B C45B C46B 120.0 .
C44B C45B H45B 120.0 .
C46B C45B H45B 120.0 .
C47B C46B C45B 120.0 .
C47B C46B H46B 120.0 .
C45B C46B H46B 120.0 .
C46B C47B C48B 120.0 .
C46B C47B H47B 120.0 .
C48B C47B H47B 120.0 .
C47B C48B C43B 120.0 .
C47B C48B H48B 120.0 .
C43B C48B H48B 120.0 .
C43B C49B H49D 109.5 .
C43B C49B H49E 109.5 .
H49D C49B H49E 109.5 .
C43B C49B H49F 109.5 .
H49D C49B H49F 109.5 .
H49E C49B H49F 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 1.122(6) .
C1 C2 1.468(8) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 N3 1.119(6) .
C3 C4 1.486(8) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C5 N4 1.128(6) .
C5 C6 1.476(9) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C8 1.391(7) .
C7 C12 1.394(7) .
C7 P1 1.838(5) .
C8 C9 1.374(7) .
C8 H8 0.9300 .
C9 C10 1.390(8) .
C9 H9 0.9300 .
C10 C11 1.379(8) .
C10 H10 0.9300 .
C11 C12 1.381(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C18 1.374(7) .
C13 C14 1.379(7) .
C13 P1 1.846(5) .
C14 C15 1.370(7) .
C14 H14 0.9300 .
C15 C16 1.365(7) .
C15 H15 0.9300 .
C16 C17 1.361(7) .
C16 H16 0.9300 .
C17 C18 1.378(7) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.376(7) .
C19 C24 1.390(7) .
C19 P1 1.849(5) .
C20 C21 1.396(7) .
C20 H20 0.9300 .
C21 C22 1.378(7) .
C21 H21 0.9300 .
C22 C23 1.368(7) .
C22 H22 0.9300 .
C23 C24 1.372(7) .
C23 H23 0.9300 .
C24 O2 1.393(6) .
C25 C26 1.387(7) .
C25 C30 1.398(7) .
C25 P2 1.839(5) .
C26 C27 1.382(7) .
C26 H26 0.9300 .
C27 C28 1.384(7) .
C27 H27 0.9300 .
C28 C29 1.380(7) .
C28 H28 0.9300 .
C29 C30 1.378(7) .
C29 H29 0.9300 .
C30 O2 1.393(6) .
C31 C36 1.376(7) .
C31 C32 1.382(7) .
C31 P2 1.817(6) .
C32 C33 1.378(9) .
C32 H32 0.9300 .
C33 C34 1.359(9) .
C33 H33 0.9300 .
C34 C35 1.356(9) .
C34 H34 0.9300 .
C35 C36 1.374(8) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.381(7) .
C37 C42 1.384(7) .
C37 P2 1.843(5) .
C38 C39 1.380(7) .
C38 H38 0.9300 .
C39 C40 1.383(8) .
C39 H39 0.9300 .
C40 C41 1.364(8) .
C40 H40 0.9300 .
C41 C42 1.404(7) .
C41 H41 0.9300 .
C42 H42 0.9300 .
N1 O1 1.210(5) .
N1 Mo1 1.769(4) .
N2 Mo1 2.151(5) .
N3 Mo1 2.149(5) .
N4 Mo1 2.220(5) .
P1 Mo1 2.4919(14) .
P2 Mo1 2.4660(14) .
Cl1 Zn1 2.3441(17) .
Cl1 Zn1 2.3582(18) 3_656
Cl2 Zn1 2.2202(16) .
Cl3 Zn1 2.2127(17) .
Zn1 Cl1 2.3582(18) 3_656
C43A C44A 1.3900 .
C43A C48A 1.3900 .
C43A C49A 1.453(13) .
C44A C45A 1.3900 .
C44A H44A 0.9300 .
C45A C46A 1.3900 .
C45A H45A 0.9300 .
C46A C47A 1.3900 .
C46A H46A 0.9300 .
C47A C48A 1.3900 .
C47A H47A 0.9300 .
C48A H48A 0.9300 .
C49A H49A 0.9600 .
C49A H49B 0.9600 .
C49A H49C 0.9600 .
C43B C44B 1.3900 .
C43B C48B 1.3900 .
C43B C49B 1.452(13) .
C44B C45B 1.3900 .
C44B H44B 0.9300 .
C45B C46B 1.3900 .
C45B H45B 0.9300 .
C46B C47B 1.3900 .
C46B H46B 0.9300 .
C47B C48B 1.3900 .
C47B H47B 0.9300 .
C48B H48B 0.9300 .
C49B H49D 0.9600 .
C49B H49E 0.9600 .
C49B H49F 0.9600 .
