#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/12/7031233.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_7031233
loop_
_publ_author_name
'Yasuda, Ryoga'
'Iwasa, Kentaro'
'Niikura, Fumiya'
'Seino, Hidetake'
'Mizobe, Yasushi'
_publ_section_title
;
 A molybdenum complex bearing a tetraphosphine ligand as a precursor for
 heterobimetallic complexes.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9344
_journal_page_last               9355
_journal_paper_doi               10.1039/c4dt00581c
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C45.75 H44.50 Cl2.50 Mo P4 Pd'
_chemical_formula_sum            'C45.75 H44.5 Cl2.5 Mo P4 Pd'
_chemical_formula_weight         1009.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.4834(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.172(3)
_cell_length_b                   14.628(3)
_cell_length_c                   18.347(4)
_cell_measurement_reflns_used    13349
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      3.02
_cell_volume                     4395.7(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_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            52526
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            darkred
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2038.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     670
_refine_ls_number_reflns         10470
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 0.9000σ(Fo²) + 0.0900]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                8364
_reflns_number_total             10470
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c4dt00581c2.cif
_cod_data_source_block           '_[CpMoH(P4-Ph)PdCl]_0.75CH2Cl2'
_cod_original_cell_volume        4395.6(13)
_cod_original_formula_sum        'C45.75 H44.50 Cl2.50 Mo P4 Pd'
_cod_database_code               7031233
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+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
Pd(1) Pd 0.126280(10) 0.546000(10) 0.331120(10) 0.01484(6) Uani 1.0 4 d .
Mo(1) Mo 0.271580(10) 0.46306(2) 0.308190(10) 0.01495(7) Uani 1.0 4 d .
Cl(1) Cl 0.06915(5) 0.68359(5) 0.35918(4) 0.02594(19) Uani 1.0 4 d .
Cl(2) Cl 0.40048(19) 0.5606(3) -0.01666(19) 0.1383(13) Uani 0.7500 4 d .
Cl(3) Cl 0.51281(18) 0.6958(3) -0.0336(3) 0.1481(14) Uani 0.7500 4 d .
P(1) P 0.01332(5) 0.45314(5) 0.28100(4) 0.01655(18) Uani 1.0 4 d .
P(2) P 0.18109(4) 0.42942(5) 0.18011(4) 0.01513(17) Uani 1.0 4 d .
P(3) P 0.29901(5) 0.58566(5) 0.23535(4) 0.01772(18) Uani 1.0 4 d .
P(4) P 0.25584(5) 0.59350(5) 0.37814(4) 0.01816(18) Uani 1.0 4 d .
C(1) C 0.03354(19) 0.3739(2) 0.21153(18) 0.0194(8) Uani 1.0 4 d .
C(2) C 0.06812(18) 0.4231(2) 0.15442(17) 0.0190(8) Uani 1.0 4 d .
C(3) C 0.19025(17) 0.5114(2) 0.10759(16) 0.0177(7) Uani 1.0 4 d .
C(4) C 0.14497(19) 0.5060(3) 0.02998(17) 0.0226(8) Uani 1.0 4 d .
C(5) C 0.1534(2) 0.5733(3) -0.02050(18) 0.0241(8) Uani 1.0 4 d .
C(6) C 0.2073(2) 0.6461(3) 0.00537(19) 0.0272(9) Uani 1.0 4 d .
C(7) C 0.2535(2) 0.6508(2) 0.08173(18) 0.0235(8) Uani 1.0 4 d .
C(8) C 0.24486(18) 0.5833(2) 0.13276(16) 0.0186(7) Uani 1.0 4 d .
C(9) C 0.2709(2) 0.7012(2) 0.26134(19) 0.0243(8) Uani 1.0 4 d .
C(10) C 0.2829(3) 0.7066(3) 0.34748(19) 0.0267(9) Uani 1.0 4 d .
C(11) C -0.08551(18) 0.5034(2) 0.22950(17) 0.0214(8) Uani 1.0 4 d .
C(12) C -0.1597(2) 0.4591(3) 0.2209(2) 0.0276(9) Uani 1.0 4 d .
C(13) C -0.2324(3) 0.4997(3) 0.1779(3) 0.0365(10) Uani 1.0 4 d .
C(14) C -0.2314(3) 0.5836(3) 0.1441(3) 0.0418(11) Uani 1.0 4 d .
C(15) C -0.1579(3) 0.6285(3) 0.1521(3) 0.0395(11) Uani 1.0 4 d .
C(16) C -0.0857(3) 0.5885(3) 0.1957(2) 0.0304(9) Uani 1.0 4 d .
C(17) C -0.00829(17) 0.3771(2) 0.35117(17) 0.0187(7) Uani 1.0 4 d .
C(18) C 0.0096(2) 0.4087(3) 0.42635(19) 0.0260(9) Uani 1.0 4 d .
C(19) C -0.0049(3) 0.3532(3) 0.48233(19) 0.0310(9) Uani 1.0 4 d .
C(20) C -0.0361(2) 0.2658(3) 0.4641(2) 0.0280(9) Uani 1.0 4 d .
C(21) C -0.0531(2) 0.2335(3) 0.3903(2) 0.0262(9) Uani 1.0 4 d .
C(22) C -0.03921(19) 0.2887(2) 0.33348(19) 0.0229(8) Uani 1.0 4 d .
C(23) C 0.20410(18) 0.3220(2) 0.13783(16) 0.0201(7) Uani 1.0 4 d .
C(24) C 0.1666(2) 0.2395(3) 0.14550(19) 0.0266(9) Uani 1.0 4 d .
C(25) C 0.1886(3) 0.1584(3) 0.1171(3) 0.0339(10) Uani 1.0 4 d .
C(26) C 0.2475(3) 0.1593(3) 0.0794(3) 0.0363(10) Uani 1.0 4 d .
C(27) C 0.2845(3) 0.2406(3) 0.0711(2) 0.0319(9) Uani 1.0 4 d .
C(28) C 0.26344(19) 0.3213(3) 0.10019(18) 0.0238(8) Uani 1.0 4 d .
C(29) C 0.40584(19) 0.5978(3) 0.23577(18) 0.0260(8) Uani 1.0 4 d .
C(30) C 0.4383(3) 0.5343(3) 0.1962(3) 0.0348(10) Uani 1.0 4 d .
C(31) C 0.5205(3) 0.5359(4) 0.2006(3) 0.0465(13) Uani 1.0 4 d .
C(32) C 0.5714(3) 0.6020(4) 0.2438(3) 0.0487(13) Uani 1.0 4 d .
C(33) C 0.5399(3) 0.6661(4) 0.2820(3) 0.0527(13) Uani 1.0 4 d .
C(34) C 0.4573(3) 0.6645(3) 0.2778(3) 0.0386(11) Uani 1.0 4 d .
C(35) C 0.2851(2) 0.6031(2) 0.48280(17) 0.0243(8) Uani 1.0 4 d .
C(36) C 0.3660(3) 0.6187(4) 0.5263(3) 0.0440(12) Uani 1.0 4 d .
C(37) C 0.3866(3) 0.6207(4) 0.6060(3) 0.0564(13) Uani 1.0 4 d .
C(38) C 0.3286(3) 0.6070(3) 0.6423(3) 0.0455(12) Uani 1.0 4 d .
C(39) C 0.2484(3) 0.5938(3) 0.6002(2) 0.0380(11) Uani 1.0 4 d .
C(40) C 0.2271(3) 0.5911(2) 0.52093(18) 0.0272(9) Uani 1.0 4 d .
C(41) C 0.3058(2) 0.3332(3) 0.38953(19) 0.0277(9) Uani 1.0 4 d .
C(42) C 0.3599(2) 0.4064(3) 0.42120(18) 0.0283(9) Uani 1.0 4 d .
C(43) C 0.4033(2) 0.4283(3) 0.3683(2) 0.0286(9) Uani 1.0 4 d .
C(44) C 0.3759(2) 0.3685(3) 0.3040(2) 0.0285(9) Uani 1.0 4 d .
C(45) C 0.3148(2) 0.3107(3) 0.31799(19) 0.0278(9) Uani 1.0 4 d .
C(46) C 0.4639(9) 0.6484(7) 0.0201(5) 0.131(4) Uani 0.7500 4 d .
H(1) H -0.013(3) 0.338(3) 0.185(3) 0.040(11) Uiso 1.0 4 d .
H(2) H 0.073(3) 0.326(3) 0.240(2) 0.029(10) Uiso 1.0 4 d .
H(3) H 0.052(3) 0.481(3) 0.144(3) 0.029(10) Uiso 1.0 4 d .
H(4) H 0.0498(18) 0.393(3) 0.1062(19) 0.013(8) Uiso 1.0 4 d .
H(5) H 0.112(3) 0.455(3) 0.013(2) 0.024(10) Uiso 1.0 4 d .
H(6) H 0.123(3) 0.573(3) -0.073(3) 0.032(10) Uiso 1.0 4 d .
H(7) H 0.2118(19) 0.695(3) -0.030(2) 0.019(9) Uiso 1.0 4 d .
H(8) H 0.292(2) 0.698(3) 0.1003(19) 0.020(9) Uiso 1.0 4 d .
H(9) H 0.215(2) 0.707(3) 0.235(2) 0.022(9) Uiso 1.0 4 d .
H(10) H 0.302(3) 0.751(3) 0.246(3) 0.036(11) Uiso 1.0 4 d .
H(11) H 0.244(3) 0.752(3) 0.360(3) 0.038(11) Uiso 1.0 4 d .
H(12) H 0.338(3) 0.717(3) 0.370(3) 0.031(10) Uiso 1.0 4 d .
H(13) H -0.164(2) 0.392(3) 0.239(2) 0.024(9) Uiso 1.0 4 d .
H(14) H -0.278(3) 0.466(3) 0.172(3) 0.035(11) Uiso 1.0 4 d .
H(15) H -0.279(3) 0.613(3) 0.108(3) 0.038(11) Uiso 1.0 4 d .
H(16) H -0.158(2) 0.688(3) 0.125(2) 0.029(10) Uiso 1.0 4 d .
H(17) H -0.036(3) 0.616(3) 0.205(3) 0.038(11) Uiso 1.0 4 d .
H(18) H 0.038(3) 0.472(3) 0.443(3) 0.036(11) Uiso 1.0 4 d .
H(19) H 0.008(3) 0.378(3) 0.534(3) 0.051(13) Uiso 1.0 4 d .
H(20) H -0.047(3) 0.239(3) 0.499(3) 0.030(10) Uiso 1.0 4 d .
H(21) H -0.075(2) 0.177(3) 0.377(2) 0.028(10) Uiso 1.0 4 d .
H(22) H -0.052(2) 0.263(3) 0.284(3) 0.027(9) Uiso 1.0 4 d .
H(23) H 0.121(3) 0.244(3) 0.167(3) 0.041(11) Uiso 1.0 4 d .
H(24) H 0.161(2) 0.102(3) 0.125(2) 0.024(9) Uiso 1.0 4 d .
H(25) H 0.253(3) 0.109(4) 0.063(3) 0.051(13) Uiso 1.0 4 d .
H(26) H 0.327(3) 0.239(3) 0.042(3) 0.034(10) Uiso 1.0 4 d .
H(27) H 0.286(3) 0.375(3) 0.093(2) 0.029(10) Uiso 1.0 4 d .
H(28) H 0.402(3) 0.488(3) 0.164(3) 0.037(11) Uiso 1.0 4 d .
H(29) H 0.544(3) 0.494(4) 0.174(3) 0.054(14) Uiso 1.0 4 d .
H(30) H 0.627(3) 0.609(3) 0.252(3) 0.055(13) Uiso 1.0 4 d .
H(31) H 0.574(3) 0.714(3) 0.311(3) 0.046(12) Uiso 1.0 4 d .
H(32) H 0.439(3) 0.701(3) 0.301(3) 0.044(14) Uiso 1.0 4 d .
H(33) H 0.403(3) 0.646(3) 0.504(3) 0.036(11) Uiso 1.0 4 d .
H(34) H 0.438(3) 0.628(4) 0.631(3) 0.054(14) Uiso 1.0 4 d .
H(35) H 0.348(3) 0.600(3) 0.694(3) 0.047(12) Uiso 1.0 4 d .
H(36) H 0.197(3) 0.594(4) 0.624(3) 0.058(14) Uiso 1.0 4 d .
H(37) H 0.167(3) 0.576(3) 0.489(3) 0.029(10) Uiso 1.0 4 d .
H(38) H 0.259(3) 0.305(3) 0.406(3) 0.033(10) Uiso 1.0 4 d .
H(39) H 0.373(3) 0.445(3) 0.474(3) 0.051(13) Uiso 1.0 4 d .
H(40) H 0.447(3) 0.469(3) 0.377(2) 0.022(9) Uiso 1.0 4 d .
H(41) H 0.402(2) 0.359(3) 0.257(3) 0.029(10) Uiso 1.0 4 d .
H(42) H 0.285(3) 0.260(3) 0.279(3) 0.033(10) Uiso 1.0 4 d .
H(43) H 0.175(3) 0.449(3) 0.334(2) 0.027(10) Uiso 1.0 4 d .
H(44) H 0.4320 0.6948 0.0334 0.1493 Uiso 0.7500 4 calc R
H(45) H 0.5035 0.6267 0.0649 0.1494 Uiso 0.7500 4 calc R
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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.9988 1.0072
;
International Tables for Crystallography
(1992, 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_publ_flag
Mo(1) Pd(1) Cl(1) 144.60(3) yes
Mo(1) Pd(1) P(1) 110.42(3) yes
Mo(1) Pd(1) P(4) 52.50(3) yes
Cl(1) Pd(1) P(1) 103.46(3) yes
Cl(1) Pd(1) P(4) 94.65(3) yes
P(1) Pd(1) P(4) 161.66(3) yes
Pd(1) Mo(1) P(2) 84.16(2) yes
Pd(1) Mo(1) P(3) 95.18(3) yes
Pd(1) Mo(1) P(4) 48.89(2) yes
Pd(1) Mo(1) C(41) 107.59(10) yes
Pd(1) Mo(1) C(42) 112.17(10) yes
Pd(1) Mo(1) C(43) 143.00(10) yes
Pd(1) Mo(1) C(44) 166.16(10) yes
Pd(1) Mo(1) C(45) 130.61(10) yes
P(2) Mo(1) P(3) 77.69(3) yes
P(2) Mo(1) P(4) 122.79(3) yes
P(2) Mo(1) C(41) 114.08(8) yes
P(2) Mo(1) C(42) 147.30(9) yes
P(2) Mo(1) C(43) 132.71(10) yes
P(2) Mo(1) C(44) 97.15(9) yes
P(2) Mo(1) C(45) 88.71(8) yes
P(3) Mo(1) P(4) 76.65(4) yes
P(3) Mo(1) C(41) 154.99(10) yes
P(3) Mo(1) C(42) 125.93(9) yes
P(3) Mo(1) C(43) 96.11(10) yes
P(3) Mo(1) C(44) 98.56(10) yes
P(3) Mo(1) C(45) 130.77(10) yes
P(4) Mo(1) C(41) 110.58(9) yes
P(4) Mo(1) C(42) 87.36(9) yes
P(4) Mo(1) C(43) 100.26(10) yes
P(4) Mo(1) C(44) 136.67(8) yes
P(4) Mo(1) C(45) 144.51(9) yes
C(41) Mo(1) C(42) 35.21(12) yes
C(41) Mo(1) C(43) 59.40(13) yes
C(41) Mo(1) C(44) 59.26(14) yes
C(41) Mo(1) C(45) 34.69(13) yes
C(42) Mo(1) C(43) 36.24(14) yes
C(42) Mo(1) C(44) 60.33(13) yes
C(42) Mo(1) C(45) 58.96(12) yes
C(43) Mo(1) C(44) 36.71(13) yes
C(43) Mo(1) C(45) 59.95(12) yes
C(44) Mo(1) C(45) 36.00(13) yes
Pd(1) P(1) C(1) 109.61(11) yes
Pd(1) P(1) C(11) 120.28(11) yes
Pd(1) P(1) C(17) 113.63(9) yes
C(1) P(1) C(11) 103.62(14) yes
C(1) P(1) C(17) 103.12(15) yes
C(11) P(1) C(17) 104.84(15) yes
Mo(1) P(2) C(2) 124.59(11) yes
Mo(1) P(2) C(3) 113.41(9) yes
Mo(1) P(2) C(23) 114.85(9) yes
C(2) P(2) C(3) 99.16(14) yes
C(2) P(2) C(23) 100.98(14) yes
C(3) P(2) C(23) 100.14(15) yes
Mo(1) P(3) C(8) 116.10(11) yes
Mo(1) P(3) C(9) 115.67(13) yes
Mo(1) P(3) C(29) 115.97(11) yes
C(8) P(3) C(9) 100.96(14) yes
C(8) P(3) C(29) 101.75(15) yes
C(9) P(3) C(29) 104.24(16) yes
Pd(1) P(4) Mo(1) 78.62(3) yes
Pd(1) P(4) C(10) 118.10(11) yes
Pd(1) P(4) C(35) 110.73(12) yes
Mo(1) P(4) C(10) 118.49(13) yes
Mo(1) P(4) C(35) 126.14(11) yes
C(10) P(4) C(35) 103.55(15) yes
P(1) C(1) C(2) 111.9(2) yes
P(2) C(2) C(1) 116.13(19) yes
P(2) C(3) C(4) 123.8(3) yes
P(2) C(3) C(8) 116.7(2) yes
C(4) C(3) C(8) 119.5(3) yes
C(3) C(4) C(5) 120.0(3) yes
C(4) C(5) C(6) 120.3(3) yes
C(5) C(6) C(7) 120.0(4) yes
C(6) C(7) C(8) 119.8(3) yes
P(3) C(8) C(3) 116.0(3) yes
P(3) C(8) C(7) 123.4(3) yes
C(3) C(8) C(7) 120.5(3) yes
P(3) C(9) C(10) 110.3(3) yes
P(4) C(10) C(9) 107.4(3) yes
P(1) C(11) C(12) 123.0(3) yes
P(1) C(11) C(16) 117.9(3) yes
C(12) C(11) C(16) 119.1(3) yes
C(11) C(12) C(13) 119.9(4) yes
C(12) C(13) C(14) 120.4(4) yes
C(13) C(14) C(15) 120.4(4) yes
C(14) C(15) C(16) 119.2(4) yes
C(11) C(16) C(15) 121.1(4) yes
P(1) C(17) C(18) 117.7(3) yes
P(1) C(17) C(22) 123.0(3) yes
C(18) C(17) C(22) 119.3(3) yes
C(17) C(18) C(19) 120.1(3) yes
C(18) C(19) C(20) 120.1(4) yes
C(19) C(20) C(21) 120.3(4) yes
C(20) C(21) C(22) 120.1(3) yes
C(17) C(22) C(21) 120.0(3) yes
P(2) C(23) C(24) 122.0(3) yes
P(2) C(23) C(28) 119.7(3) yes
C(24) C(23) C(28) 118.2(3) yes
C(23) C(24) C(25) 120.9(4) yes
C(24) C(25) C(26) 120.0(4) yes
C(25) C(26) C(27) 119.6(4) yes
C(26) C(27) C(28) 120.6(4) yes
C(23) C(28) C(27) 120.8(4) yes
P(3) C(29) C(30) 119.1(3) yes
P(3) C(29) C(34) 122.6(3) yes
C(30) C(29) C(34) 118.2(4) yes
C(29) C(30) C(31) 121.1(4) yes
C(30) C(31) C(32) 120.0(5) yes
C(31) C(32) C(33) 119.5(4) yes
C(32) C(33) C(34) 120.6(4) yes
C(29) C(34) C(33) 120.6(5) yes
P(4) C(35) C(36) 121.4(3) yes
P(4) C(35) C(40) 120.2(3) yes
C(36) C(35) C(40) 118.3(3) yes
C(35) C(36) C(37) 119.7(4) yes
C(36) C(37) C(38) 120.9(4) yes
C(37) C(38) C(39) 119.9(4) yes
C(38) C(39) C(40) 119.8(5) yes
C(35) C(40) C(39) 121.3(4) yes
Mo(1) C(41) C(42) 70.32(19) yes
Mo(1) C(41) C(45) 71.16(19) yes
C(42) C(41) C(45) 108.4(4) yes
Mo(1) C(42) C(41) 74.46(18) yes
Mo(1) C(42) C(43) 69.32(17) yes
C(41) C(42) C(43) 107.6(3) yes
Mo(1) C(43) C(42) 74.44(19) yes
Mo(1) C(43) C(44) 72.64(18) yes
C(42) C(43) C(44) 108.3(3) yes
Mo(1) C(44) C(43) 70.6(2) yes
Mo(1) C(44) C(45) 74.1(2) yes
C(43) C(44) C(45) 106.9(4) yes
Mo(1) C(45) C(41) 74.1(2) yes
Mo(1) C(45) C(44) 69.85(19) yes
C(41) C(45) C(44) 108.7(3) yes
Cl(2) C(46) Cl(3) 118.1(6) yes
Mo(1) Pd(1) H(43) 36.3(14) no
Cl(1) Pd(1) H(43) 166.2(13) no
P(1) Pd(1) H(43) 82.2(12) no
P(4) Pd(1) H(43) 79.5(12) no
Pd(1) Mo(1) H(43) 31.4(11) no
P(2) Mo(1) H(43) 82.3(11) no
P(3) Mo(1) H(43) 124.7(11) no
P(4) Mo(1) H(43) 72.3(11) no
C(41) Mo(1) H(43) 79.8(11) no
C(42) Mo(1) H(43) 97.2(11) no
C(43) Mo(1) H(43) 133.4(11) no
C(44) Mo(1) H(43) 135.0(11) no
C(45) Mo(1) H(43) 99.2(11) no
P(1) C(1) H(1) 113(3) no
P(1) C(1) H(2) 108(3) no
C(2) C(1) H(1) 111(3) no
C(2) C(1) H(2) 110(3) no
H(1) C(1) H(2) 103(3) no
P(2) C(2) H(3) 104(3) no
P(2) C(2) H(4) 107(2) no
C(1) C(2) H(3) 115(3) no
C(1) C(2) H(4) 109(2) no
H(3) C(2) H(4) 105(3) no
C(3) C(4) H(5) 119(3) no
C(5) C(4) H(5) 121(3) no
C(4) C(5) H(6) 122(3) no
C(6) C(5) H(6) 117(3) no
C(5) C(6) H(7) 120.4(18) no
C(7) C(6) H(7) 119.6(18) no
C(6) C(7) H(8) 122(2) no
C(8) C(7) H(8) 118(2) no
P(3) C(9) H(9) 105(2) no
P(3) C(9) H(10) 113(3) no
C(10) C(9) H(9) 108(3) no
C(10) C(9) H(10) 110(3) no
H(9) C(9) H(10) 110(3) no
P(4) C(10) H(11) 106(3) no
P(4) C(10) H(12) 109(3) no
C(9) C(10) H(11) 112(3) no
C(9) C(10) H(12) 106(3) no
H(11) C(10) H(12) 117(4) no
C(11) C(12) H(13) 123.3(18) no
C(13) C(12) H(13) 116.3(18) no
C(12) C(13) H(14) 116(3) no
C(14) C(13) H(14) 124(3) no
C(13) C(14) H(15) 125(3) no
C(15) C(14) H(15) 114(3) no
C(14) C(15) H(16) 119(2) no
C(16) C(15) H(16) 122(2) no
C(11) C(16) H(17) 116(3) no
C(15) C(16) H(17) 123(3) no
C(17) C(18) H(18) 122(3) no
C(19) C(18) H(18) 118(3) no
C(18) C(19) H(19) 118(3) no
C(20) C(19) H(19) 122(3) no
C(19) C(20) H(20) 115(3) no
C(21) C(20) H(20) 125(3) no
C(20) C(21) H(21) 121(3) no
C(22) C(21) H(21) 119(3) no
C(17) C(22) H(22) 124(3) no
C(21) C(22) H(22) 116(3) no
C(23) C(24) H(23) 115(3) no
C(25) C(24) H(23) 124(3) no
C(24) C(25) H(24) 117(3) no
C(26) C(25) H(24) 123(3) no
C(25) C(26) H(25) 111(4) no
C(27) C(26) H(25) 129(4) no
C(26) C(27) H(26) 118(2) no
C(28) C(27) H(26) 122(2) no
C(23) C(28) H(27) 119(3) no
C(27) C(28) H(27) 121(3) no
C(29) C(30) H(28) 119(3) no
C(31) C(30) H(28) 120(3) no
C(30) C(31) H(29) 123(3) no
C(32) C(31) H(29) 117(3) no
C(31) C(32) H(30) 128(3) no
C(33) C(32) H(30) 112(3) no
C(32) C(33) H(31) 121(3) no
C(34) C(33) H(31) 119(3) no
C(29) C(34) H(32) 119(3) no
C(33) C(34) H(32) 120(3) no
C(35) C(36) H(33) 120(3) no
C(37) C(36) H(33) 117(3) no
C(36) C(37) H(34) 117(4) no
C(38) C(37) H(34) 122(4) no
C(37) C(38) H(35) 116(3) no
C(39) C(38) H(35) 124(3) no
C(38) C(39) H(36) 125(3) no
C(40) C(39) H(36) 115(3) no
C(35) C(40) H(37) 119(3) no
C(39) C(40) H(37) 120(3) no
Mo(1) C(41) H(38) 116(2) no
C(42) C(41) H(38) 131(3) no
C(45) C(41) H(38) 120(2) no
Mo(1) C(42) H(39) 121(3) no
C(41) C(42) H(39) 134(3) no
C(43) C(42) H(39) 119(3) no
Mo(1) C(43) H(40) 126(2) no
C(42) C(43) H(40) 126(3) no
C(44) C(43) H(40) 125(3) no
Mo(1) C(44) H(41) 128.0(18) no
C(43) C(44) H(41) 128.4(18) no
C(45) C(44) H(41) 124.0(19) no
Mo(1) C(45) H(42) 123(2) no
C(41) C(45) H(42) 129(3) no
C(44) C(45) H(42) 122(3) no
Cl(2) C(46) H(44) 107.041 no
Cl(2) C(46) H(45) 107.456 no
Cl(3) C(46) H(44) 107.045 no
Cl(3) C(46) H(45) 107.600 no
H(44) C(46) H(45) 109.467 no
Pd(1) H(43) Mo(1) 112(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd(1) Mo(1) 2.9163(5) yes
Pd(1) Cl(1) 2.3626(9) yes
Pd(1) P(1) 2.3198(9) yes
Pd(1) P(4) 2.2413(9) yes
Mo(1) P(2) 2.4463(8) yes
Mo(1) P(3) 2.3669(9) yes
Mo(1) P(4) 2.3600(9) yes
Mo(1) C(41) 2.377(4) yes
Mo(1) C(42) 2.323(3) yes
Mo(1) C(43) 2.256(4) yes
Mo(1) C(44) 2.282(4) yes
Mo(1) C(45) 2.339(4) yes
Cl(2) C(46) 1.688(12) yes
Cl(3) C(46) 1.629(14) yes
P(1) C(1) 1.831(4) yes
P(1) C(11) 1.831(3) yes
P(1) C(17) 1.822(4) yes
P(2) C(2) 1.856(3) yes
P(2) C(3) 1.833(4) yes
P(2) C(23) 1.847(4) yes
P(3) C(8) 1.832(3) yes
P(3) C(9) 1.859(4) yes
P(3) C(29) 1.841(4) yes
P(4) C(10) 1.851(4) yes
P(4) C(35) 1.838(4) yes
C(1) C(2) 1.531(5) yes
C(3) C(4) 1.405(4) yes
C(3) C(8) 1.392(4) yes
C(4) C(5) 1.388(5) yes
C(5) C(6) 1.398(5) yes
C(6) C(7) 1.389(5) yes
C(7) C(8) 1.399(5) yes
C(9) C(10) 1.533(5) yes
C(11) C(12) 1.396(5) yes
C(11) C(16) 1.390(5) yes
C(12) C(13) 1.393(5) yes
C(13) C(14) 1.377(6) yes
C(14) C(15) 1.392(6) yes
C(15) C(16) 1.387(5) yes
C(17) C(18) 1.398(5) yes
C(17) C(22) 1.398(5) yes
C(18) C(19) 1.390(6) yes
C(19) C(20) 1.387(5) yes
C(20) C(21) 1.380(5) yes
C(21) C(22) 1.395(6) yes
C(23) C(24) 1.396(5) yes
C(23) C(28) 1.392(5) yes
C(24) C(25) 1.393(6) yes
C(25) C(26) 1.385(7) yes
C(26) C(27) 1.379(6) yes
C(27) C(28) 1.388(6) yes
C(29) C(30) 1.395(6) yes
C(29) C(34) 1.385(5) yes
C(30) C(31) 1.391(6) yes
C(31) C(32) 1.383(7) yes
C(32) C(33) 1.375(8) yes
C(33) C(34) 1.399(7) yes
C(35) C(36) 1.398(5) yes
C(35) C(40) 1.390(6) yes
C(36) C(37) 1.398(6) yes
C(37) C(38) 1.370(8) yes
C(38) C(39) 1.374(6) yes
C(39) C(40) 1.389(5) yes
C(41) C(42) 1.423(5) yes
C(41) C(45) 1.407(6) yes
C(42) C(43) 1.426(6) yes
C(43) C(44) 1.429(5) yes
C(44) C(45) 1.429(6) yes
Pd(1) H(43) 1.64(4) no
Mo(1) H(43) 1.87(4) no
C(1) H(1) 0.96(4) no
C(1) H(2) 1.01(4) no
C(2) H(3) 0.89(4) no
C(2) H(4) 0.95(4) no
C(4) H(5) 0.94(4) no
C(5) H(6) 0.95(4) no
C(6) H(7) 0.97(4) no
C(7) H(8) 0.94(4) no
C(9) H(9) 0.94(4) no
C(9) H(10) 0.99(5) no
C(10) H(11) 1.01(5) no
C(10) H(12) 0.92(4) no
C(12) H(13) 1.04(4) no
C(13) H(14) 0.91(5) no
C(14) H(15) 0.99(4) no
C(15) H(16) 1.00(4) no
C(16) H(17) 0.91(4) no
C(18) H(18) 1.05(4) no
C(19) H(19) 0.98(5) no
C(20) H(20) 0.82(5) no
C(21) H(21) 0.91(4) no
C(22) H(22) 0.95(4) no
C(24) H(23) 0.98(5) no
C(25) H(24) 0.98(4) no
C(26) H(25) 0.81(5) no
C(27) H(26) 1.03(5) no
C(28) H(27) 0.91(4) no
C(30) H(28) 0.98(4) no
C(31) H(29) 0.95(6) no
C(32) H(30) 0.92(5) no
C(33) H(31) 0.97(4) no
C(34) H(32) 0.80(5) no
C(36) H(33) 0.95(5) no
C(37) H(34) 0.87(5) no
C(38) H(35) 0.91(5) no
C(39) H(36) 1.09(6) no
C(40) H(37) 1.04(4) no
C(41) H(38) 1.02(5) no
C(42) H(39) 1.08(5) no
C(43) H(40) 0.93(4) no
C(44) H(41) 1.09(5) no
C(45) H(42) 1.05(4) no
C(46) H(44) 0.950 no
C(46) H(45) 0.950 no
