# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data__[CpMo(P4)]Cl_0.78DMF_0.22Et2O
#TrackingRef '17163_web_deposit_cif_file_0_HidetakeSeino_1359006821.CpMoP4Cl.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54.22 H54.66 Cl Mo N0.78 O P4'
_chemical_formula_moiety         'C54.22 H54.66 Cl Mo N0.78 O P4'
_chemical_formula_weight         988.53
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   13.7152(8)
_cell_length_b                   19.8033(10)
_cell_length_c                   18.2657(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.9645(10)
_cell_angle_gamma                90.0000
_cell_volume                     4691.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13705
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      27.88
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2048.00
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.926

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            56384
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11146
_reflns_number_gt                8927
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1664
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11146
_refine_ls_number_parameters     651
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0033Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.005
_refine_diff_density_max         1.730
_refine_diff_density_min         -0.771
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Mo(1) Mo 0.26942(2) 0.151160(10) 0.473720(10) 0.01416(8) Uani 1.0 4 d . . .
Cl(1) Cl 0.05284(8) 0.07298(4) 0.18367(5) 0.0312(3) Uani 1.0 4 d . . .
P(1) P 0.10674(6) 0.21252(4) 0.42522(5) 0.01594(19) Uani 1.0 4 d . . .
P(2) P 0.28230(6) 0.21112(4) 0.35935(5) 0.01654(19) Uani 1.0 4 d . . .
P(3) P 0.39982(6) 0.23778(4) 0.52531(5) 0.01623(19) Uani 1.0 4 d . . .
P(4) P 0.26783(6) 0.17217(4) 0.60758(5) 0.01655(19) Uani 1.0 4 d . . .
O(1) O 0.7704(4) 0.4834(2) 0.5336(3) 0.0409(11) Uani 0.7800 4 d . . .
O(2) O 0.7117(11) 0.3838(8) 0.3666(9) 0.041(4) Uani 0.2200 4 d . . .
N(1) N 0.6761(4) 0.4214(3) 0.4289(3) 0.0375(13) Uani 0.7800 4 d . . .
C(1) C 0.0924(3) 0.25893(15) 0.33354(18) 0.0184(8) Uani 1.0 4 d . . .
C(2) C 0.1549(3) 0.22616(16) 0.28832(18) 0.0182(8) Uani 1.0 4 d . . .
C(3) C 0.3341(3) 0.29644(16) 0.38200(19) 0.0196(8) Uani 1.0 4 d . . .
C(4) C 0.3226(3) 0.34617(16) 0.3255(2) 0.0220(8) Uani 1.0 4 d . . .
C(5) C 0.3583(3) 0.41098(18) 0.3473(3) 0.0286(9) Uani 1.0 4 d . . .
C(6) C 0.4080(3) 0.42536(18) 0.4250(3) 0.0279(9) Uani 1.0 4 d . . .
C(7) C 0.4226(3) 0.37614(17) 0.4821(2) 0.0234(8) Uani 1.0 4 d . . .
C(8) C 0.3846(3) 0.31065(16) 0.45997(19) 0.0187(8) Uani 1.0 4 d . . .
C(9) C 0.4052(3) 0.27358(16) 0.62083(18) 0.0189(8) Uani 1.0 4 d . . .
C(10) C 0.3053(3) 0.25956(15) 0.63743(18) 0.0179(8) Uani 1.0 4 d . . .
C(11) C 0.0630(3) 0.28351(16) 0.47310(18) 0.0206(8) Uani 1.0 4 d . . .
C(12) C -0.0303(3) 0.28575(18) 0.4880(3) 0.0282(10) Uani 1.0 4 d . . .
C(13) C -0.0585(4) 0.3436(2) 0.5206(3) 0.0356(11) Uani 1.0 4 d . . .
C(14) C 0.0036(4) 0.3997(2) 0.5362(3) 0.0352(11) Uani 1.0 4 d . . .
C(15) C 0.0967(4) 0.39898(18) 0.5213(2) 0.0302(10) Uani 1.0 4 d . . .
C(16) C 0.1263(3) 0.34116(17) 0.4903(2) 0.0235(9) Uani 1.0 4 d . . .
C(17) C -0.0088(3) 0.15818(16) 0.3955(2) 0.0198(8) Uani 1.0 4 d . . .
C(18) C -0.0467(3) 0.13010(17) 0.4516(2) 0.0215(8) Uani 1.0 4 d . . .
C(19) C -0.1380(3) 0.09324(17) 0.4301(3) 0.0254(9) Uani 1.0 4 d . . .
C(20) C -0.1909(3) 0.08204(18) 0.3518(3) 0.0292(9) Uani 1.0 4 d . . .
C(21) C -0.1512(3) 0.10538(19) 0.2959(3) 0.0307(9) Uani 1.0 4 d . . .
C(22) C -0.0600(3) 0.14348(16) 0.3177(3) 0.0237(9) Uani 1.0 4 d . . .
C(23) C 0.3587(3) 0.17568(18) 0.3031(2) 0.0240(9) Uani 1.0 4 d . . .
C(24) C 0.4642(3) 0.1912(2) 0.3242(3) 0.0316(10) Uani 1.0 4 d . . .
C(25) C 0.5262(4) 0.1585(3) 0.2876(3) 0.0433(13) Uani 1.0 4 d . . .
C(26) C 0.4836(4) 0.1118(3) 0.2305(3) 0.0473(14) Uani 1.0 4 d . . .
C(27) C 0.3795(4) 0.0973(3) 0.2085(3) 0.0434(13) Uani 1.0 4 d . . .
C(28) C 0.3154(4) 0.12850(19) 0.2448(2) 0.0310(10) Uani 1.0 4 d . . .
C(29) C 0.5371(3) 0.21903(16) 0.54228(18) 0.0184(8) Uani 1.0 4 d . . .
C(30) C 0.5637(3) 0.16096(18) 0.5101(3) 0.0252(9) Uani 1.0 4 d . . .
C(31) C 0.6656(3) 0.14713(19) 0.5180(3) 0.0319(10) Uani 1.0 4 d . . .
C(32) C 0.7438(3) 0.1908(2) 0.5595(3) 0.0330(10) Uani 1.0 4 d . . .
C(33) C 0.7184(3) 0.24869(19) 0.5932(3) 0.0279(9) Uani 1.0 4 d . . .
C(34) C 0.6162(3) 0.26337(17) 0.58466(19) 0.0224(8) Uani 1.0 4 d . . .
C(35) C 0.1541(3) 0.15590(16) 0.63620(19) 0.0194(8) Uani 1.0 4 d . . .
C(36) C 0.1233(3) 0.08873(18) 0.6399(2) 0.0242(9) Uani 1.0 4 d . . .
C(37) C 0.0390(3) 0.07273(19) 0.6627(3) 0.0279(9) Uani 1.0 4 d . . .
C(38) C -0.0170(3) 0.1240(2) 0.6814(3) 0.0308(10) Uani 1.0 4 d . . .
C(39) C 0.0112(3) 0.1914(2) 0.6771(3) 0.0319(10) Uani 1.0 4 d . . .
C(40) C 0.0969(3) 0.20718(18) 0.6550(2) 0.0252(9) Uani 1.0 4 d . . .
C(41) C 0.3676(3) 0.12725(16) 0.68665(19) 0.0194(8) Uani 1.0 4 d . . .
C(42) C 0.4607(3) 0.10846(17) 0.6771(2) 0.0222(8) Uani 1.0 4 d . . .
C(43) C 0.5390(3) 0.07864(17) 0.7380(3) 0.0270(9) Uani 1.0 4 d . . .
C(44) C 0.5250(3) 0.06791(17) 0.8080(3) 0.0283(9) Uani 1.0 4 d . . .
C(45) C 0.4336(3) 0.08756(19) 0.8191(2) 0.0289(9) Uani 1.0 4 d . . .
C(46) C 0.3550(3) 0.11682(18) 0.7589(2) 0.0252(9) Uani 1.0 4 d . . .
C(47) C 0.1848(3) 0.04781(16) 0.4596(2) 0.0226(8) Uani 1.0 4 d . . .
C(48) C 0.2776(3) 0.04021(15) 0.52268(19) 0.0209(8) Uani 1.0 4 d . . .
C(49) C 0.3624(3) 0.04707(15) 0.4948(2) 0.0215(8) Uani 1.0 4 d . . .
C(50) C 0.3220(3) 0.06019(16) 0.4146(2) 0.0238(9) Uani 1.0 4 d . . .
C(51) C 0.2108(3) 0.06080(16) 0.3915(2) 0.0245(8) Uani 1.0 4 d . . .
C(52) C 0.7197(5) 0.4338(4) 0.5063(4) 0.0375(16) Uani 0.7800 4 d . . .
C(53) C 0.6821(10) 0.4713(6) 0.3722(8) 0.055(3) Uani 0.7800 4 d . . .
C(54) C 0.6289(6) 0.3550(4) 0.4003(5) 0.052(2) Uani 0.7800 4 d . . .
C(55) C 0.6706(19) 0.3260(10) 0.3873(13) 0.039(6) Uani 0.2200 4 d . . .
C(56) C 0.7158(17) 0.2658(11) 0.3645(13) 0.046(6) Uani 0.2200 4 d . . .
C(57) C 0.665(3) 0.4482(18) 0.379(3) 0.045(9) Uani 0.2200 4 d . . .
C(58) C 0.687(3) 0.4607(19) 0.463(3) 0.077(11) Uani 0.2200 4 d . . .
H(1) H 0.0218 0.2588 0.3025 0.0221 Uiso 1.0 4 calc R . .
H(2) H 0.1151 0.3042 0.3454 0.0224 Uiso 1.0 4 calc R . .
H(3) H 0.1600 0.2554 0.2485 0.0224 Uiso 1.0 4 calc R . .
H(4) H 0.1242 0.1848 0.2662 0.0222 Uiso 1.0 4 calc R . .
H(5) H 0.2910 0.3353 0.2723 0.0264 Uiso 1.0 4 calc R . .
H(6) H 0.3489 0.4455 0.3095 0.0341 Uiso 1.0 4 calc R . .
H(7) H 0.4327 0.4698 0.4396 0.0331 Uiso 1.0 4 calc R . .
H(8) H 0.4571 0.3867 0.5349 0.0276 Uiso 1.0 4 calc R . .
H(9) H 0.4613 0.2539 0.6603 0.0228 Uiso 1.0 4 calc R . .
H(10) H 0.4150 0.3210 0.6201 0.0230 Uiso 1.0 4 calc R . .
H(11) H 0.2529 0.2898 0.6090 0.0217 Uiso 1.0 4 calc R . .
H(12) H 0.3157 0.2645 0.6912 0.0214 Uiso 1.0 4 calc R . .
H(13) H -0.0751 0.2478 0.4757 0.0355 Uiso 1.0 4 calc R . .
H(14) H -0.1208 0.3440 0.5327 0.0465 Uiso 1.0 4 calc R . .
H(15) H -0.0170 0.4394 0.5565 0.0440 Uiso 1.0 4 calc R . .
H(16) H 0.1400 0.4376 0.5327 0.0352 Uiso 1.0 4 calc R . .
H(17) H 0.1904 0.3411 0.4807 0.0277 Uiso 1.0 4 calc R . .
H(18) H -0.0096 0.1367 0.5050 0.0257 Uiso 1.0 4 calc R . .
H(19) H -0.1642 0.0761 0.4685 0.0318 Uiso 1.0 4 calc R . .
H(20) H -0.2541 0.0578 0.3369 0.0337 Uiso 1.0 4 calc R . .
H(21) H -0.1846 0.0957 0.2426 0.0342 Uiso 1.0 4 calc R . .
H(22) H -0.0329 0.1598 0.2794 0.0279 Uiso 1.0 4 calc R . .
H(23) H 0.4929 0.2240 0.3632 0.0410 Uiso 1.0 4 calc R . .
H(24) H 0.5977 0.1684 0.3023 0.0568 Uiso 1.0 4 calc R . .
H(25) H 0.5260 0.0895 0.2060 0.0627 Uiso 1.0 4 calc R . .
H(26) H 0.3515 0.0662 0.1674 0.0533 Uiso 1.0 4 calc R . .
H(27) H 0.2445 0.1170 0.2308 0.0374 Uiso 1.0 4 calc R . .
H(28) H 0.5112 0.1303 0.4829 0.0310 Uiso 1.0 4 calc R . .
H(29) H 0.6824 0.1078 0.4947 0.0393 Uiso 1.0 4 calc R . .
H(30) H 0.8139 0.1813 0.5657 0.0403 Uiso 1.0 4 calc R . .
H(31) H 0.7712 0.2786 0.6218 0.0333 Uiso 1.0 4 calc R . .
H(32) H 0.5995 0.3033 0.6069 0.0271 Uiso 1.0 4 calc R . .
H(33) H 0.1608 0.0534 0.6262 0.0299 Uiso 1.0 4 calc R . .
H(34) H 0.0203 0.0268 0.6654 0.0337 Uiso 1.0 4 calc R . .
H(35) H -0.0749 0.1133 0.6970 0.0379 Uiso 1.0 4 calc R . .
H(36) H -0.0274 0.2267 0.6897 0.0400 Uiso 1.0 4 calc R . .
H(37) H 0.1163 0.2529 0.6523 0.0300 Uiso 1.0 4 calc R . .
H(38) H 0.4711 0.1156 0.6287 0.0264 Uiso 1.0 4 calc R . .
H(39) H 0.6021 0.0658 0.7310 0.0306 Uiso 1.0 4 calc R . .
H(40) H 0.5784 0.0477 0.8490 0.0308 Uiso 1.0 4 calc R . .
H(41) H 0.4245 0.0800 0.8679 0.0332 Uiso 1.0 4 calc R . .
H(42) H 0.2926 0.1301 0.7669 0.0299 Uiso 1.0 4 calc R . .
H(43) H 0.1168 0.0444 0.4619 0.0267 Uiso 1.0 4 calc R . .
H(44) H 0.2819 0.0314 0.5748 0.0248 Uiso 1.0 4 calc R . .
H(45) H 0.4333 0.0441 0.5246 0.0258 Uiso 1.0 4 calc R . .
H(46) H 0.3615 0.0672 0.3811 0.0300 Uiso 1.0 4 calc R . .
H(47) H 0.1641 0.0689 0.3411 0.0274 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo(1) P(1) 2.4403(9) yes . .
Mo(1) P(2) 2.4587(10) yes . .
Mo(1) P(3) 2.4359(8) yes . .
Mo(1) P(4) 2.4873(10) yes . .
Mo(1) C(47) 2.326(4) yes . .
Mo(1) C(48) 2.361(3) yes . .
Mo(1) C(49) 2.388(4) yes . .
Mo(1) C(50) 2.332(4) yes . .
Mo(1) C(51) 2.306(4) yes . .
P(1) C(1) 1.864(4) yes . .
P(1) C(11) 1.855(4) yes . .
P(1) C(17) 1.845(4) yes . .
P(2) C(2) 1.830(3) yes . .
P(2) C(3) 1.827(4) yes . .
P(2) C(23) 1.829(5) yes . .
P(3) C(8) 1.841(4) yes . .
P(3) C(9) 1.862(4) yes . .
P(3) C(29) 1.844(4) yes . .
P(4) C(10) 1.837(3) yes . .
P(4) C(35) 1.827(4) yes . .
P(4) C(41) 1.862(3) yes . .
O(1) C(52) 1.216(8) yes . .
O(2) C(55) 1.38(3) yes . .
O(2) C(57) 1.48(5) yes . .
N(1) C(52) 1.365(9) yes . .
N(1) C(53) 1.453(15) yes . .
N(1) C(54) 1.483(9) yes . .
C(1) C(2) 1.516(6) yes . .
C(3) C(4) 1.398(5) yes . .
C(3) C(8) 1.395(5) yes . .
C(4) C(5) 1.385(5) yes . .
C(5) C(6) 1.390(5) yes . .
C(6) C(7) 1.394(6) yes . .
C(7) C(8) 1.407(5) yes . .
C(9) C(10) 1.522(6) yes . .
C(11) C(12) 1.394(6) yes . .
C(11) C(16) 1.407(5) yes . .
C(12) C(13) 1.402(6) yes . .
C(13) C(14) 1.371(6) yes . .
C(14) C(15) 1.389(7) yes . .
C(15) C(16) 1.396(6) yes . .
C(17) C(18) 1.406(6) yes . .
C(17) C(22) 1.396(5) yes . .
C(18) C(19) 1.391(5) yes . .
C(19) C(20) 1.394(6) yes . .
C(20) C(21) 1.385(7) yes . .
C(21) C(22) 1.403(6) yes . .
C(23) C(24) 1.405(6) yes . .
C(23) C(28) 1.395(5) yes . .
C(24) C(25) 1.399(8) yes . .
C(25) C(26) 1.374(7) yes . .
C(26) C(27) 1.382(8) yes . .
C(27) C(28) 1.406(8) yes . .
C(29) C(30) 1.393(6) yes . .
C(29) C(34) 1.415(5) yes . .
C(30) C(31) 1.385(6) yes . .
C(31) C(32) 1.395(6) yes . .
C(32) C(33) 1.397(6) yes . .
C(33) C(34) 1.390(6) yes . .
C(35) C(36) 1.404(5) yes . .
C(35) C(40) 1.393(6) yes . .
C(36) C(37) 1.387(6) yes . .
C(37) C(38) 1.382(6) yes . .
C(38) C(39) 1.398(6) yes . .
C(39) C(40) 1.397(7) yes . .
C(41) C(42) 1.394(6) yes . .
C(41) C(46) 1.402(6) yes . .
C(42) C(43) 1.401(5) yes . .
C(43) C(44) 1.369(7) yes . .
C(44) C(45) 1.390(7) yes . .
C(45) C(46) 1.392(5) yes . .
C(47) C(48) 1.421(5) yes . .
C(47) C(51) 1.423(6) yes . .
C(48) C(49) 1.420(6) yes . .
C(49) C(50) 1.411(5) yes . .
C(50) C(51) 1.444(6) yes . .
C(55) C(56) 1.47(4) yes . .
C(57) C(58) 1.48(6) yes . .
C(1) H(1) 0.950 no . .
C(1) H(2) 0.950 no . .
C(2) H(3) 0.950 no . .
C(2) H(4) 0.950 no . .
C(4) H(5) 0.950 no . .
C(5) H(6) 0.950 no . .
C(6) H(7) 0.950 no . .
C(7) H(8) 0.950 no . .
C(9) H(9) 0.950 no . .
C(9) H(10) 0.950 no . .
C(10) H(11) 0.950 no . .
C(10) H(12) 0.950 no . .
C(12) H(13) 0.950 no . .
C(13) H(14) 0.950 no . .
C(14) H(15) 0.950 no . .
C(15) H(16) 0.950 no . .
C(16) H(17) 0.950 no . .
C(18) H(18) 0.950 no . .
C(19) H(19) 0.950 no . .
C(20) H(20) 0.950 no . .
C(21) H(21) 0.950 no . .
C(22) H(22) 0.950 no . .
C(24) H(23) 0.950 no . .
C(25) H(24) 0.950 no . .
C(26) H(25) 0.950 no . .
C(27) H(26) 0.950 no . .
C(28) H(27) 0.950 no . .
C(30) H(28) 0.950 no . .
C(31) H(29) 0.950 no . .
C(32) H(30) 0.950 no . .
C(33) H(31) 0.950 no . .
C(34) H(32) 0.950 no . .
C(36) H(33) 0.950 no . .
C(37) H(34) 0.950 no . .
C(38) H(35) 0.950 no . .
C(39) H(36) 0.950 no . .
C(40) H(37) 0.950 no . .
C(42) H(38) 0.950 no . .
C(43) H(39) 0.950 no . .
C(44) H(40) 0.950 no . .
C(45) H(41) 0.950 no . .
C(46) H(42) 0.950 no . .
C(47) H(43) 0.950 no . .
C(48) H(44) 0.950 no . .
C(49) H(45) 0.950 no . .
C(50) H(46) 0.950 no . .
C(51) H(47) 0.950 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P(1) Mo(1) P(2) 76.16(3) yes . . .
P(1) Mo(1) P(3) 105.04(3) yes . . .
P(1) Mo(1) P(4) 88.54(3) yes . . .
P(1) Mo(1) C(47) 91.91(9) yes . . .
P(1) Mo(1) C(48) 121.73(9) yes . . .
P(1) Mo(1) C(49) 149.94(8) yes . . .
P(1) Mo(1) C(50) 126.89(8) yes . . .
P(1) Mo(1) C(51) 93.77(9) yes . . .
P(2) Mo(1) P(3) 75.06(3) yes . . .
P(2) Mo(1) P(4) 141.30(3) yes . . .
P(2) Mo(1) C(47) 120.11(10) yes . . .
P(2) Mo(1) C(48) 139.78(10) yes . . .
P(2) Mo(1) C(49) 111.83(10) yes . . .
P(2) Mo(1) C(50) 82.03(10) yes . . .
P(2) Mo(1) C(51) 85.86(10) yes . . .
P(3) Mo(1) P(4) 75.04(3) yes . . .
P(3) Mo(1) C(47) 160.05(8) yes . . .
P(3) Mo(1) C(48) 124.78(8) yes . . .
P(3) Mo(1) C(49) 105.02(8) yes . . .
P(3) Mo(1) C(50) 115.13(10) yes . . .
P(3) Mo(1) C(51) 148.77(12) yes . . .
P(4) Mo(1) C(47) 95.33(10) yes . . .
P(4) Mo(1) C(48) 78.33(9) yes . . .
P(4) Mo(1) C(49) 99.25(10) yes . . .
P(4) Mo(1) C(50) 133.42(9) yes . . .
P(4) Mo(1) C(51) 131.08(11) yes . . .
C(47) Mo(1) C(48) 35.28(11) yes . . .
C(47) Mo(1) C(49) 58.62(12) yes . . .
C(47) Mo(1) C(50) 59.12(14) yes . . .
C(47) Mo(1) C(51) 35.79(14) yes . . .
C(48) Mo(1) C(49) 34.78(14) yes . . .
C(48) Mo(1) C(50) 58.18(14) yes . . .
C(48) Mo(1) C(51) 59.21(12) yes . . .
C(49) Mo(1) C(50) 34.77(12) yes . . .
C(49) Mo(1) C(51) 59.34(11) yes . . .
C(50) Mo(1) C(51) 36.28(14) yes . . .
Mo(1) P(1) C(1) 112.86(12) yes . . .
Mo(1) P(1) C(11) 127.13(10) yes . . .
Mo(1) P(1) C(17) 114.38(11) yes . . .
C(1) P(1) C(11) 95.40(15) yes . . .
C(1) P(1) C(17) 101.18(15) yes . . .
C(11) P(1) C(17) 101.68(17) yes . . .
Mo(1) P(2) C(2) 111.43(13) yes . . .
Mo(1) P(2) C(3) 112.59(12) yes . . .
Mo(1) P(2) C(23) 120.30(12) yes . . .
C(2) P(2) C(3) 102.77(14) yes . . .
C(2) P(2) C(23) 104.66(16) yes . . .
C(3) P(2) C(23) 103.34(18) yes . . .
Mo(1) P(3) C(8) 112.76(10) yes . . .
Mo(1) P(3) C(9) 115.54(12) yes . . .
Mo(1) P(3) C(29) 120.30(11) yes . . .
C(8) P(3) C(9) 105.70(15) yes . . .
C(8) P(3) C(29) 99.29(16) yes . . .
C(9) P(3) C(29) 101.05(15) yes . . .
Mo(1) P(4) C(10) 111.01(12) yes . . .
Mo(1) P(4) C(35) 122.19(11) yes . . .
Mo(1) P(4) C(41) 116.33(13) yes . . .
C(10) P(4) C(35) 105.28(16) yes . . .
C(10) P(4) C(41) 98.96(14) yes . . .
C(35) P(4) C(41) 100.05(16) yes . . .
C(55) O(2) C(57) 116(3) yes . . .
C(52) N(1) C(53) 120.6(7) yes . . .
C(52) N(1) C(54) 121.2(6) yes . . .
C(53) N(1) C(54) 118.1(7) yes . . .
P(1) C(1) C(2) 111.4(2) yes . . .
P(2) C(2) C(1) 105.2(2) yes . . .
P(2) C(3) C(4) 122.8(3) yes . . .
P(2) C(3) C(8) 116.4(3) yes . . .
C(4) C(3) C(8) 120.7(3) yes . . .
C(3) C(4) C(5) 119.7(3) yes . . .
C(4) C(5) C(6) 119.6(4) yes . . .
C(5) C(6) C(7) 121.6(4) yes . . .
C(6) C(7) C(8) 118.7(3) yes . . .
P(3) C(8) C(3) 114.7(3) yes . . .
P(3) C(8) C(7) 125.7(3) yes . . .
C(3) C(8) C(7) 119.6(3) yes . . .
P(3) C(9) C(10) 110.7(2) yes . . .
P(4) C(10) C(9) 107.2(3) yes . . .
P(1) C(11) C(12) 125.1(3) yes . . .
P(1) C(11) C(16) 116.7(3) yes . . .
C(12) C(11) C(16) 118.0(4) yes . . .
C(11) C(12) C(13) 120.4(4) yes . . .
C(12) C(13) C(14) 120.9(5) yes . . .
C(13) C(14) C(15) 119.9(4) yes . . .
C(14) C(15) C(16) 119.7(4) yes . . .
C(11) C(16) C(15) 121.1(4) yes . . .
P(1) C(17) C(18) 120.2(3) yes . . .
P(1) C(17) C(22) 121.4(3) yes . . .
C(18) C(17) C(22) 118.4(3) yes . . .
C(17) C(18) C(19) 120.9(3) yes . . .
C(18) C(19) C(20) 119.7(4) yes . . .
C(19) C(20) C(21) 120.3(4) yes . . .
C(20) C(21) C(22) 119.8(4) yes . . .
C(17) C(22) C(21) 120.7(4) yes . . .
P(2) C(23) C(24) 119.3(3) yes . . .
P(2) C(23) C(28) 120.4(4) yes . . .
C(24) C(23) C(28) 120.0(4) yes . . .
C(23) C(24) C(25) 120.0(4) yes . . .
C(24) C(25) C(26) 120.0(5) yes . . .
C(25) C(26) C(27) 120.3(6) yes . . .
C(26) C(27) C(28) 121.1(4) yes . . .
C(23) C(28) C(27) 118.6(4) yes . . .
P(3) C(29) C(30) 119.3(3) yes . . .
P(3) C(29) C(34) 121.8(3) yes . . .
C(30) C(29) C(34) 118.9(4) yes . . .
C(29) C(30) C(31) 120.9(4) yes . . .
C(30) C(31) C(32) 120.3(4) yes . . .
C(31) C(32) C(33) 119.4(4) yes . . .
C(32) C(33) C(34) 120.6(4) yes . . .
C(29) C(34) C(33) 119.8(4) yes . . .
P(4) C(35) C(36) 118.6(3) yes . . .
P(4) C(35) C(40) 122.9(3) yes . . .
C(36) C(35) C(40) 118.4(4) yes . . .
C(35) C(36) C(37) 121.6(4) yes . . .
C(36) C(37) C(38) 119.4(4) yes . . .
C(37) C(38) C(39) 120.0(4) yes . . .
C(38) C(39) C(40) 120.3(4) yes . . .
C(35) C(40) C(39) 120.2(4) yes . . .
P(4) C(41) C(42) 120.2(3) yes . . .
P(4) C(41) C(46) 121.1(3) yes . . .
C(42) C(41) C(46) 118.5(3) yes . . .
C(41) C(42) C(43) 120.6(4) yes . . .
C(42) C(43) C(44) 120.2(4) yes . . .
C(43) C(44) C(45) 120.0(4) yes . . .
C(44) C(45) C(46) 120.4(4) yes . . .
C(41) C(46) C(45) 120.3(4) yes . . .
Mo(1) C(47) C(48) 73.72(19) yes . . .
Mo(1) C(47) C(51) 71.35(19) yes . . .
C(48) C(47) C(51) 108.4(4) yes . . .
Mo(1) C(48) C(47) 71.00(18) yes . . .
Mo(1) C(48) C(49) 73.65(19) yes . . .
C(47) C(48) C(49) 108.7(4) yes . . .
Mo(1) C(49) C(48) 71.57(19) yes . . .
Mo(1) C(49) C(50) 70.43(19) yes . . .
C(48) C(49) C(50) 107.4(3) yes . . .
Mo(1) C(50) C(49) 74.8(2) yes . . .
Mo(1) C(50) C(51) 70.9(2) yes . . .
C(49) C(50) C(51) 109.0(4) yes . . .
Mo(1) C(51) C(47) 72.86(19) yes . . .
Mo(1) C(51) C(50) 72.83(19) yes . . .
C(47) C(51) C(50) 106.5(3) yes . . .
O(1) C(52) N(1) 124.8(7) yes . . .
O(2) C(55) C(56) 110(3) yes . . .
O(2) C(57) C(58) 111(3) yes . . .
P(1) C(1) H(1) 108.922 no . . .
P(1) C(1) H(2) 109.234 no . . .
C(2) C(1) H(1) 108.694 no . . .
C(2) C(1) H(2) 109.076 no . . .
H(1) C(1) H(2) 109.458 no . . .
P(2) C(2) H(3) 110.599 no . . .
P(2) C(2) H(4) 110.507 no . . .
C(1) C(2) H(3) 110.515 no . . .
C(1) C(2) H(4) 110.534 no . . .
H(3) C(2) H(4) 109.454 no . . .
C(3) C(4) H(5) 119.986 no . . .
C(5) C(4) H(5) 120.274 no . . .
C(4) C(5) H(6) 120.355 no . . .
C(6) C(5) H(6) 120.062 no . . .
C(5) C(6) H(7) 119.264 no . . .
C(7) C(6) H(7) 119.110 no . . .
C(6) C(7) H(8) 120.613 no . . .
C(8) C(7) H(8) 120.686 no . . .
P(3) C(9) H(9) 109.261 no . . .
P(3) C(9) H(10) 109.023 no . . .
C(10) C(9) H(9) 109.510 no . . .
C(10) C(9) H(10) 108.901 no . . .
H(9) C(9) H(10) 109.458 no . . .
P(4) C(10) H(11) 110.067 no . . .
P(4) C(10) H(12) 109.715 no . . .
C(9) C(10) H(11) 110.225 no . . .
C(9) C(10) H(12) 110.148 no . . .
H(11) C(10) H(12) 109.461 no . . .
C(11) C(12) H(13) 119.556 no . . .
C(13) C(12) H(13) 120.048 no . . .
C(12) C(13) H(14) 119.806 no . . .
C(14) C(13) H(14) 119.333 no . . .
C(13) C(14) H(15) 120.586 no . . .
C(15) C(14) H(15) 119.520 no . . .
C(14) C(15) H(16) 119.880 no . . .
C(16) C(15) H(16) 120.401 no . . .
C(11) C(16) H(17) 119.846 no . . .
C(15) C(16) H(17) 119.052 no . . .
C(17) C(18) H(18) 119.382 no . . .
C(19) C(18) H(18) 119.730 no . . .
C(18) C(19) H(19) 120.006 no . . .
C(20) C(19) H(19) 120.322 no . . .
C(19) C(20) H(20) 119.864 no . . .
C(21) C(20) H(20) 119.823 no . . .
C(20) C(21) H(21) 120.887 no . . .
C(22) C(21) H(21) 119.296 no . . .
C(17) C(22) H(22) 119.382 no . . .
C(21) C(22) H(22) 119.966 no . . .
C(23) C(24) H(23) 119.596 no . . .
C(25) C(24) H(23) 120.417 no . . .
C(24) C(25) H(24) 120.126 no . . .
C(26) C(25) H(24) 119.900 no . . .
C(25) C(26) H(25) 119.792 no . . .
C(27) C(26) H(25) 119.896 no . . .
C(26) C(27) H(26) 118.660 no . . .
C(28) C(27) H(26) 120.209 no . . .
C(23) C(28) H(27) 120.714 no . . .
C(27) C(28) H(27) 120.703 no . . .
C(29) C(30) H(28) 119.327 no . . .
C(31) C(30) H(28) 119.762 no . . .
C(30) C(31) H(29) 119.885 no . . .
C(32) C(31) H(29) 119.779 no . . .
C(31) C(32) H(30) 120.818 no . . .
C(33) C(32) H(30) 119.763 no . . .
C(32) C(33) H(31) 119.963 no . . .
C(34) C(33) H(31) 119.473 no . . .
C(29) C(34) H(32) 120.108 no . . .
C(33) C(34) H(32) 120.046 no . . .
C(35) C(36) H(33) 119.253 no . . .
C(37) C(36) H(33) 119.123 no . . .
C(36) C(37) H(34) 119.998 no . . .
C(38) C(37) H(34) 120.587 no . . .
C(37) C(38) H(35) 119.680 no . . .
C(39) C(38) H(35) 120.278 no . . .
C(38) C(39) H(36) 120.114 no . . .
C(40) C(39) H(36) 119.581 no . . .
C(35) C(40) H(37) 119.507 no . . .
C(39) C(40) H(37) 120.324 no . . .
C(41) C(42) H(38) 119.736 no . . .
C(43) C(42) H(38) 119.618 no . . .
C(42) C(43) H(39) 120.095 no . . .
C(44) C(43) H(39) 119.686 no . . .
C(43) C(44) H(40) 119.793 no . . .
C(45) C(44) H(40) 120.209 no . . .
C(44) C(45) H(41) 119.465 no . . .
C(46) C(45) H(41) 120.164 no . . .
C(41) C(46) H(42) 119.798 no . . .
C(45) C(46) H(42) 119.939 no . . .
Mo(1) C(47) H(43) 121.264 no . . .
C(48) C(47) H(43) 126.111 no . . .
C(51) C(47) H(43) 125.532 no . . .
Mo(1) C(48) H(44) 121.953 no . . .
C(47) C(48) H(44) 125.503 no . . .
C(49) C(48) H(44) 125.777 no . . .
Mo(1) C(49) H(45) 122.674 no . . .
C(48) C(49) H(45) 126.419 no . . .
C(50) C(49) H(45) 126.176 no . . .
Mo(1) C(50) H(46) 120.838 no . . .
C(49) C(50) H(46) 125.512 no . . .
C(51) C(50) H(46) 125.490 no . . .
Mo(1) C(51) H(47) 118.928 no . . .
C(47) C(51) H(47) 126.603 no . . .
C(50) C(51) H(47) 126.871 no . . .
_database_code_depnum_ccdc_archive 'CCDC 921580'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data__[CpMo(P4)][OTf]_2.7CH2Cl2
#TrackingRef '17164_web_deposit_cif_file_1_HidetakeSeino_1359006821.CpMoP4OTf.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C54.70 H52.40 Cl5.40 F3 Mo O3 P4 S'
_chemical_formula_moiety         'C54.70 H52.40 Cl5.40 F3 Mo O3 P4 S'
_chemical_formula_weight         1258.15
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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
#------------------------------------------------------------------------------
_cell_length_a                   13.665(5)
_cell_length_b                   19.171(6)
_cell_length_c                   21.184(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.7630(15)
_cell_angle_gamma                90.0000
_cell_volume                     5511(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15497
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2565.60
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  0.868

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            43149
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12571
_reflns_number_gt                8121
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1717
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12571
_refine_ls_number_parameters     716
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 0.5000σ(Fo²) + 0.0800]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.360
_refine_diff_density_min         -1.130
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;
S S 0.1246 0.1234
;
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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Mo(1) Mo 0.09392(2) 0.01639(2) 0.322100(10) 0.01438(9) Uani 1.0 4 d . . .
Cl(1) Cl 0.66057(12) 0.25585(10) 0.33973(9) 0.0681(6) Uani 1.0 4 d . . .
Cl(2) Cl 0.50759(15) 0.31324(16) 0.40978(11) 0.1006(9) Uani 1.0 4 d . . .
Cl(3) Cl 0.41638(15) 0.02274(11) 0.06273(9) 0.0721(6) Uani 1.0 4 d . . .
Cl(4) Cl 0.31704(18) 0.15512(10) 0.02731(9) 0.0810(7) Uani 1.0 4 d . . .
Cl(5) Cl 0.5117(4) 0.0520(3) 0.5109(2) 0.0868(15) Uani 0.5000 4 d . . .
Cl(6) Cl 0.4187(3) 0.1864(3) 0.5117(3) 0.0865(15) Uani 0.5000 4 d . . .
Cl(7) Cl 0.5713(9) 0.1095(7) 0.5334(6) 0.092(4) Uiso 0.2000 4 d . . .
Cl(8) Cl 0.4101(11) 0.1647(8) 0.4539(8) 0.117(5) Uiso 0.2000 4 d . . .
S(1) S 0.79173(9) 0.21442(6) 0.06946(5) 0.0315(3) Uani 1.0 4 d . . .
P(1) P -0.03260(7) -0.06761(5) 0.28011(4) 0.0158(3) Uani 1.0 4 d . . .
P(2) P 0.17808(7) -0.05887(5) 0.25214(5) 0.0166(3) Uani 1.0 4 d . . .
P(3) P 0.12635(7) 0.09117(5) 0.23438(4) 0.0159(3) Uani 1.0 4 d . . .
P(4) P -0.03408(7) 0.10891(5) 0.31914(5) 0.0166(3) Uani 1.0 4 d . . .
F(1) F 0.6525(3) 0.12035(16) 0.05126(17) 0.0544(10) Uani 1.0 4 d . . .
F(2) F 0.6922(3) 0.1474(2) 0.14913(16) 0.0574(11) Uani 1.0 4 d . . .
F(3) F 0.6055(3) 0.21812(19) 0.0876(2) 0.0660(12) Uani 1.0 4 d . . .
O(1) O 0.8648(3) 0.15949(19) 0.07753(18) 0.0415(11) Uani 1.0 4 d . . .
O(2) O 0.8071(3) 0.27001(19) 0.11553(19) 0.0496(12) Uani 1.0 4 d . . .
O(3) O 0.7655(4) 0.2358(3) 0.00516(19) 0.0646(14) Uani 1.0 4 d . . .
C(1) C -0.1412(3) -0.0530(2) 0.22148(18) 0.0180(9) Uani 1.0 4 d . . .
C(2) C -0.1294(3) -0.0112(2) 0.16894(19) 0.0213(10) Uani 1.0 4 d . . .
C(3) C -0.2033(4) -0.0045(3) 0.11884(19) 0.0250(11) Uani 1.0 4 d . . .
C(4) C -0.2914(4) -0.0417(3) 0.1204(3) 0.0327(13) Uani 1.0 4 d . . .
C(5) C -0.3017(3) -0.0848(3) 0.1705(3) 0.0308(12) Uani 1.0 4 d . . .
C(6) C -0.2282(3) -0.0915(3) 0.2208(2) 0.0245(11) Uani 1.0 4 d . . .
C(7) C -0.0848(3) -0.1148(2) 0.34340(18) 0.0197(10) Uani 1.0 4 d . . .
C(8) C -0.1682(4) -0.0902(3) 0.36896(19) 0.0249(11) Uani 1.0 4 d . . .
C(9) C -0.2014(4) -0.1240(3) 0.4210(2) 0.0305(12) Uani 1.0 4 d . . .
C(10) C -0.1529(4) -0.1812(3) 0.4477(2) 0.0320(12) Uani 1.0 4 d . . .
C(11) C -0.0701(4) -0.2062(3) 0.4235(2) 0.0311(12) Uani 1.0 4 d . . .
C(12) C -0.0356(4) -0.1732(2) 0.37144(18) 0.0236(10) Uani 1.0 4 d . . .
C(13) C 0.0173(3) -0.14028(19) 0.23445(18) 0.0189(10) Uani 1.0 4 d . . .
C(14) C 0.1281(3) -0.14777(19) 0.24855(18) 0.0185(10) Uani 1.0 4 d . . .
C(15) C 0.3108(3) -0.0738(2) 0.26486(19) 0.0220(10) Uani 1.0 4 d . . .
C(16) C 0.3740(4) -0.0352(3) 0.2313(3) 0.0274(11) Uani 1.0 4 d . . .
C(17) C 0.4751(4) -0.0446(3) 0.2428(3) 0.0364(14) Uani 1.0 4 d . . .
C(18) C 0.5146(4) -0.0930(3) 0.2875(3) 0.0376(14) Uani 1.0 4 d . . .
C(19) C 0.4528(4) -0.1315(3) 0.3204(3) 0.0341(13) Uani 1.0 4 d . . .
C(20) C 0.3507(4) -0.1228(3) 0.3093(2) 0.0269(11) Uani 1.0 4 d . . .
C(21) C 0.1588(3) -0.02901(19) 0.16939(18) 0.0177(9) Uani 1.0 4 d . . .
C(22) C 0.1671(4) -0.0718(3) 0.1176(2) 0.0253(11) Uani 1.0 4 d . . .
C(23) C 0.1456(4) -0.0462(3) 0.0564(2) 0.0295(12) Uani 1.0 4 d . . .
C(24) C 0.1194(4) 0.0228(3) 0.0474(2) 0.0327(13) Uani 1.0 4 d . . .
C(25) C 0.1140(4) 0.0675(2) 0.09868(19) 0.0259(11) Uani 1.0 4 d . . .
C(26) C 0.1332(3) 0.04096(19) 0.16059(18) 0.0185(10) Uani 1.0 4 d . . .
C(27) C 0.2418(3) 0.1426(2) 0.23670(19) 0.0202(10) Uani 1.0 4 d . . .
C(28) C 0.3213(3) 0.1265(2) 0.2809(2) 0.0245(11) Uani 1.0 4 d . . .
C(29) C 0.4091(4) 0.1644(3) 0.2832(3) 0.0361(13) Uani 1.0 4 d . . .
C(30) C 0.4167(4) 0.2183(3) 0.2410(3) 0.0372(14) Uani 1.0 4 d . . .
C(31) C 0.3370(4) 0.2349(3) 0.1964(3) 0.0353(13) Uani 1.0 4 d . . .
C(32) C 0.2511(4) 0.1971(3) 0.1941(2) 0.0270(11) Uani 1.0 4 d . . .
C(33) C 0.0340(3) 0.16133(19) 0.21200(18) 0.0180(9) Uani 1.0 4 d . . .
C(34) C -0.0619(3) 0.1465(2) 0.23904(18) 0.0190(10) Uani 1.0 4 d . . .
C(35) C 0.0062(3) 0.1891(2) 0.36455(17) 0.0192(10) Uani 1.0 4 d . . .
C(36) C 0.1021(4) 0.2127(2) 0.36156(18) 0.0224(10) Uani 1.0 4 d . . .
C(37) C 0.1360(4) 0.2741(2) 0.39289(19) 0.0277(11) Uani 1.0 4 d . . .
C(38) C 0.0740(4) 0.3110(3) 0.4282(2) 0.0322(12) Uani 1.0 4 d . . .
C(39) C -0.0209(4) 0.2871(3) 0.43218(19) 0.0306(12) Uani 1.0 4 d . . .
C(40) C -0.0558(4) 0.2269(3) 0.39956(19) 0.0254(11) Uani 1.0 4 d . . .
C(41) C -0.1556(3) 0.0917(2) 0.34404(19) 0.0204(10) Uani 1.0 4 d . . .
C(42) C -0.1656(4) 0.0794(3) 0.4080(2) 0.0272(11) Uani 1.0 4 d . . .
C(43) C -0.2564(4) 0.0634(3) 0.4278(2) 0.0328(13) Uani 1.0 4 d . . .
C(44) C -0.3394(4) 0.0573(3) 0.3829(3) 0.0354(13) Uani 1.0 4 d . . .
C(45) C -0.3305(4) 0.0700(3) 0.3189(3) 0.0322(13) Uani 1.0 4 d . . .
C(46) C -0.2389(3) 0.0867(3) 0.3002(2) 0.0255(11) Uani 1.0 4 d . . .
C(47) C 0.2333(4) -0.0039(2) 0.39221(19) 0.0232(10) Uani 1.0 4 d . . .
C(48) C 0.1608(4) -0.0557(2) 0.40230(18) 0.0241(10) Uani 1.0 4 d . . .
C(49) C 0.0808(4) -0.0219(2) 0.42576(17) 0.0226(10) Uani 1.0 4 d . . .
C(50) C 0.1038(3) 0.0506(2) 0.43033(17) 0.0211(10) Uani 1.0 4 d . . .
C(51) C 0.1973(3) 0.0613(2) 0.41015(17) 0.0212(10) Uani 1.0 4 d . . .
C(52) C 0.6811(4) 0.1735(3) 0.0903(3) 0.0400(14) Uani 1.0 4 d . . .
C(53) C 0.6200(6) 0.3247(5) 0.3890(4) 0.078(3) Uani 1.0 4 d . . .
C(54) C 0.3909(7) 0.1069(5) 0.0823(6) 0.120(4) Uani 1.0 4 d . . .
C(55) C 0.5215(12) 0.1505(9) 0.4948(8) 0.077(5) Uiso 0.5000 4 d . . .
C(56) C 0.438(3) 0.0899(16) 0.4812(14) 0.046(7) Uiso 0.2000 4 d . . .
H(1) H -0.0691 0.0131 0.1677 0.0253 Uiso 1.0 4 calc R . .
H(2) H -0.1950 0.0253 0.0841 0.0295 Uiso 1.0 4 calc R . .
H(3) H -0.3430 -0.0375 0.0864 0.0383 Uiso 1.0 4 calc R . .
H(4) H -0.3610 -0.1107 0.1707 0.0367 Uiso 1.0 4 calc R . .
H(5) H -0.2367 -0.1217 0.2553 0.0297 Uiso 1.0 4 calc R . .
H(6) H -0.2020 -0.0505 0.3506 0.0299 Uiso 1.0 4 calc R . .
H(7) H -0.2580 -0.1071 0.4382 0.0374 Uiso 1.0 4 calc R . .
H(8) H -0.1758 -0.2041 0.4829 0.0383 Uiso 1.0 4 calc R . .
H(9) H -0.0364 -0.2458 0.4423 0.0366 Uiso 1.0 4 calc R . .
H(10) H 0.0218 -0.1902 0.3552 0.0277 Uiso 1.0 4 calc R . .
H(11) H -0.0129 -0.1827 0.2450 0.0223 Uiso 1.0 4 calc R . .
H(12) H 0.0016 -0.1312 0.1903 0.0224 Uiso 1.0 4 calc R . .
H(13) H 0.1539 -0.1737 0.2160 0.0219 Uiso 1.0 4 calc R . .
H(14) H 0.1442 -0.1706 0.2882 0.0220 Uiso 1.0 4 calc R . .
H(15) H 0.3476 -0.0023 0.2003 0.0327 Uiso 1.0 4 calc R . .
H(16) H 0.5177 -0.0177 0.2201 0.0437 Uiso 1.0 4 calc R . .
H(17) H 0.5839 -0.0993 0.2951 0.0445 Uiso 1.0 4 calc R . .
H(18) H 0.4799 -0.1640 0.3515 0.0402 Uiso 1.0 4 calc R . .
H(19) H 0.3081 -0.1505 0.3314 0.0320 Uiso 1.0 4 calc R . .
H(20) H 0.1877 -0.1188 0.1242 0.0305 Uiso 1.0 4 calc R . .
H(21) H 0.1489 -0.0760 0.0208 0.0358 Uiso 1.0 4 calc R . .
H(22) H 0.1045 0.0403 0.0054 0.0393 Uiso 1.0 4 calc R . .
H(23) H 0.0976 0.1153 0.0921 0.0311 Uiso 1.0 4 calc R . .
H(24) H 0.3159 0.0896 0.3103 0.0290 Uiso 1.0 4 calc R . .
H(25) H 0.4635 0.1528 0.3136 0.0421 Uiso 1.0 4 calc R . .
H(26) H 0.4766 0.2437 0.2422 0.0439 Uiso 1.0 4 calc R . .
H(27) H 0.3418 0.2725 0.1676 0.0424 Uiso 1.0 4 calc R . .
H(28) H 0.1970 0.2080 0.1634 0.0323 Uiso 1.0 4 calc R . .
H(29) H 0.0596 0.2047 0.2283 0.0211 Uiso 1.0 4 calc R . .
H(30) H 0.0219 0.1639 0.1670 0.0211 Uiso 1.0 4 calc R . .
H(31) H -0.0997 0.1140 0.2124 0.0225 Uiso 1.0 4 calc R . .
H(32) H -0.0984 0.1884 0.2413 0.0225 Uiso 1.0 4 calc R . .
H(33) H 0.1445 0.1868 0.3378 0.0261 Uiso 1.0 4 calc R . .
H(34) H 0.2011 0.2900 0.3900 0.0321 Uiso 1.0 4 calc R . .
H(35) H 0.0964 0.3526 0.4496 0.0374 Uiso 1.0 4 calc R . .
H(36) H -0.0629 0.3116 0.4573 0.0361 Uiso 1.0 4 calc R . .
H(37) H -0.1216 0.2115 0.4009 0.0299 Uiso 1.0 4 calc R . .
H(38) H -0.1088 0.0821 0.4385 0.0327 Uiso 1.0 4 calc R . .
H(39) H -0.2615 0.0560 0.4716 0.0396 Uiso 1.0 4 calc R . .
H(40) H -0.4014 0.0451 0.3958 0.0430 Uiso 1.0 4 calc R . .
H(41) H -0.3868 0.0672 0.2881 0.0385 Uiso 1.0 4 calc R . .
H(42) H -0.2330 0.0949 0.2566 0.0305 Uiso 1.0 4 calc R . .
H(43) H 0.2946 -0.0119 0.3765 0.0269 Uiso 1.0 4 calc R . .
H(44) H 0.1660 -0.1043 0.3944 0.0278 Uiso 1.0 4 calc R . .
H(45) H 0.0225 -0.0436 0.4365 0.0265 Uiso 1.0 4 calc R . .
H(46) H 0.0629 0.0860 0.4446 0.0246 Uiso 1.0 4 calc R . .
H(47) H 0.2305 0.1047 0.4088 0.0246 Uiso 1.0 4 calc R . .
H(48) H 0.6652 0.3281 0.4265 0.0921 Uiso 1.0 4 calc R . .
H(49) H 0.6200 0.3672 0.3659 0.0921 Uiso 1.0 4 calc R . .
H(50) H 0.3610 0.1061 0.1205 0.1384 Uiso 1.0 4 calc R . .
H(51) H 0.4524 0.1305 0.0894 0.1383 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Mo(1) P(1) 2.4518(11) yes . .
Mo(1) P(2) 2.4499(12) yes . .
Mo(1) P(3) 2.4287(11) yes . .
Mo(1) P(4) 2.4867(12) yes . .
Mo(1) C(47) 2.306(4) yes . .
Mo(1) C(48) 2.295(4) yes . .
Mo(1) C(49) 2.342(4) yes . .
Mo(1) C(50) 2.373(4) yes . .
Mo(1) C(51) 2.366(4) yes . .
Cl(1) C(53) 1.810(9) yes . .
Cl(2) C(53) 1.661(9) yes . .
Cl(3) C(54) 1.711(10) yes . .
Cl(4) C(54) 1.718(10) yes . .
Cl(5) C(55) 1.927(18) yes . .
Cl(6) C(55) 1.640(18) yes . .
Cl(7) C(56) 2.05(3) yes . .
Cl(8) C(56) 1.58(4) yes . .
S(1) O(1) 1.448(4) yes . .
S(1) O(2) 1.444(4) yes . .
S(1) O(3) 1.427(5) yes . .
S(1) C(52) 1.804(6) yes . .
P(1) C(1) 1.841(4) yes . .
P(1) C(7) 1.830(5) yes . .
P(1) C(13) 1.870(4) yes . .
P(2) C(14) 1.834(4) yes . .
P(2) C(15) 1.824(5) yes . .
P(2) C(21) 1.833(4) yes . .
P(3) C(26) 1.847(4) yes . .
P(3) C(27) 1.857(4) yes . .
P(3) C(33) 1.867(4) yes . .
P(4) C(34) 1.841(4) yes . .
P(4) C(35) 1.862(4) yes . .
P(4) C(41) 1.830(5) yes . .
F(1) C(52) 1.342(7) yes . .
F(2) C(52) 1.334(7) yes . .
F(3) C(52) 1.336(7) yes . .
C(1) C(2) 1.396(6) yes . .
C(1) C(6) 1.398(6) yes . .
C(2) C(3) 1.382(6) yes . .
C(3) C(4) 1.403(7) yes . .
C(4) C(5) 1.366(7) yes . .
C(5) C(6) 1.382(6) yes . .
C(7) C(8) 1.400(7) yes . .
C(7) C(12) 1.402(6) yes . .
C(8) C(9) 1.399(7) yes . .
C(9) C(10) 1.370(7) yes . .
C(10) C(11) 1.381(8) yes . .
C(11) C(12) 1.400(7) yes . .
C(13) C(14) 1.515(6) yes . .
C(15) C(16) 1.396(7) yes . .
C(15) C(20) 1.394(6) yes . .
C(16) C(17) 1.385(7) yes . .
C(17) C(18) 1.388(7) yes . .
C(18) C(19) 1.372(8) yes . .
C(19) C(20) 1.398(7) yes . .
C(21) C(22) 1.386(6) yes . .
C(21) C(26) 1.393(6) yes . .
C(22) C(23) 1.385(6) yes . .
C(23) C(24) 1.378(7) yes . .
C(24) C(25) 1.392(6) yes . .
C(25) C(26) 1.403(6) yes . .
C(27) C(28) 1.383(6) yes . .
C(27) C(32) 1.394(6) yes . .
C(28) C(29) 1.399(7) yes . .
C(29) C(30) 1.379(8) yes . .
C(30) C(31) 1.392(7) yes . .
C(31) C(32) 1.376(7) yes . .
C(33) C(34) 1.519(6) yes . .
C(35) C(36) 1.394(6) yes . .
C(35) C(40) 1.393(6) yes . .
C(36) C(37) 1.402(6) yes . .
C(37) C(38) 1.389(7) yes . .
C(38) C(39) 1.387(8) yes . .
C(39) C(40) 1.401(6) yes . .
C(41) C(42) 1.398(6) yes . .
C(41) C(46) 1.384(6) yes . .
C(42) C(43) 1.389(7) yes . .
C(43) C(44) 1.396(7) yes . .
C(44) C(45) 1.397(7) yes . .
C(45) C(46) 1.394(7) yes . .
C(47) C(48) 1.438(6) yes . .
C(47) C(51) 1.411(6) yes . .
C(48) C(49) 1.410(7) yes . .
C(49) C(50) 1.427(6) yes . .
C(50) C(51) 1.410(6) yes . .
C(2) H(1) 0.950 no . .
C(3) H(2) 0.950 no . .
C(4) H(3) 0.950 no . .
C(5) H(4) 0.950 no . .
C(6) H(5) 0.950 no . .
C(8) H(6) 0.950 no . .
C(9) H(7) 0.950 no . .
C(10) H(8) 0.950 no . .
C(11) H(9) 0.950 no . .
C(12) H(10) 0.950 no . .
C(13) H(11) 0.950 no . .
C(13) H(12) 0.950 no . .
C(14) H(13) 0.950 no . .
C(14) H(14) 0.950 no . .
C(16) H(15) 0.950 no . .
C(17) H(16) 0.950 no . .
C(18) H(17) 0.950 no . .
C(19) H(18) 0.950 no . .
C(20) H(19) 0.950 no . .
C(22) H(20) 0.950 no . .
C(23) H(21) 0.950 no . .
C(24) H(22) 0.950 no . .
C(25) H(23) 0.950 no . .
C(28) H(24) 0.950 no . .
C(29) H(25) 0.950 no . .
C(30) H(26) 0.950 no . .
C(31) H(27) 0.950 no . .
C(32) H(28) 0.950 no . .
C(33) H(29) 0.950 no . .
C(33) H(30) 0.950 no . .
C(34) H(31) 0.950 no . .
C(34) H(32) 0.950 no . .
C(36) H(33) 0.950 no . .
C(37) H(34) 0.950 no . .
C(38) H(35) 0.950 no . .
C(39) H(36) 0.950 no . .
C(40) H(37) 0.950 no . .
C(42) H(38) 0.950 no . .
C(43) H(39) 0.950 no . .
C(44) H(40) 0.950 no . .
C(45) H(41) 0.950 no . .
C(46) H(42) 0.950 no . .
C(47) H(43) 0.950 no . .
C(48) H(44) 0.950 no . .
C(49) H(45) 0.950 no . .
C(50) H(46) 0.950 no . .
C(51) H(47) 0.950 no . .
C(53) H(48) 0.950 no . .
C(53) H(49) 0.950 no . .
C(54) H(50) 0.950 no . .
C(54) H(51) 0.950 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
P(1) Mo(1) P(2) 75.82(4) yes . . .
P(1) Mo(1) P(3) 107.13(4) yes . . .
P(1) Mo(1) P(4) 89.74(4) yes . . .
P(1) Mo(1) C(47) 128.08(11) yes . . .
P(1) Mo(1) C(48) 94.30(11) yes . . .
P(1) Mo(1) C(49) 90.32(11) yes . . .
P(1) Mo(1) C(50) 119.31(11) yes . . .
P(1) Mo(1) C(51) 148.80(10) yes . . .
P(2) Mo(1) P(3) 75.16(4) yes . . .
P(2) Mo(1) P(4) 141.60(4) yes . . .
P(2) Mo(1) C(47) 83.08(11) yes . . .
P(2) Mo(1) C(48) 85.34(11) yes . . .
P(2) Mo(1) C(49) 118.40(11) yes . . .
P(2) Mo(1) C(50) 140.35(10) yes . . .
P(2) Mo(1) C(51) 114.32(11) yes . . .
P(3) Mo(1) P(4) 75.57(4) yes . . .
P(3) Mo(1) C(47) 112.39(12) yes . . .
P(3) Mo(1) C(48) 146.05(12) yes . . .
P(3) Mo(1) C(49) 160.63(10) yes . . .
P(3) Mo(1) C(50) 125.53(10) yes . . .
P(3) Mo(1) C(51) 104.03(11) yes . . .
P(4) Mo(1) C(47) 131.41(11) yes . . .
P(4) Mo(1) C(48) 131.75(12) yes . . .
P(4) Mo(1) C(49) 96.67(11) yes . . .
P(4) Mo(1) C(50) 77.69(10) yes . . .
P(4) Mo(1) C(51) 96.51(11) yes . . .
C(47) Mo(1) C(48) 36.42(15) yes . . .
C(47) Mo(1) C(49) 59.46(16) yes . . .
C(47) Mo(1) C(50) 58.39(15) yes . . .
C(47) Mo(1) C(51) 35.13(15) yes . . .
C(48) Mo(1) C(49) 35.38(16) yes . . .
C(48) Mo(1) C(50) 58.61(14) yes . . .
C(48) Mo(1) C(51) 59.14(14) yes . . .
C(49) Mo(1) C(50) 35.22(14) yes . . .
C(49) Mo(1) C(51) 58.64(14) yes . . .
C(50) Mo(1) C(51) 34.62(15) yes . . .
O(1) S(1) O(2) 114.4(3) yes . . .
O(1) S(1) O(3) 114.4(3) yes . . .
O(1) S(1) C(52) 104.0(3) yes . . .
O(2) S(1) O(3) 115.7(3) yes . . .
O(2) S(1) C(52) 102.4(3) yes . . .
O(3) S(1) C(52) 103.6(3) yes . . .
Mo(1) P(1) C(1) 128.52(13) yes . . .
Mo(1) P(1) C(7) 112.20(13) yes . . .
Mo(1) P(1) C(13) 113.10(13) yes . . .
C(1) P(1) C(7) 102.52(18) yes . . .
C(1) P(1) C(13) 94.51(17) yes . . .
C(7) P(1) C(13) 102.00(18) yes . . .
Mo(1) P(2) C(14) 111.91(14) yes . . .
Mo(1) P(2) C(15) 122.18(14) yes . . .
Mo(1) P(2) C(21) 111.68(13) yes . . .
C(14) P(2) C(15) 102.63(18) yes . . .
C(14) P(2) C(21) 103.85(17) yes . . .
C(15) P(2) C(21) 102.66(19) yes . . .
Mo(1) P(3) C(26) 111.83(13) yes . . .
Mo(1) P(3) C(27) 121.63(13) yes . . .
Mo(1) P(3) C(33) 116.16(14) yes . . .
C(26) P(3) C(27) 99.89(19) yes . . .
C(26) P(3) C(33) 105.10(17) yes . . .
C(27) P(3) C(33) 99.83(18) yes . . .
Mo(1) P(4) C(34) 111.75(14) yes . . .
Mo(1) P(4) C(35) 114.30(13) yes . . .
Mo(1) P(4) C(41) 121.57(14) yes . . .
C(34) P(4) C(35) 99.78(17) yes . . .
C(34) P(4) C(41) 103.87(18) yes . . .
C(35) P(4) C(41) 102.89(19) yes . . .
P(1) C(1) C(2) 117.7(3) yes . . .
P(1) C(1) C(6) 122.9(3) yes . . .
C(2) C(1) C(6) 118.2(4) yes . . .
C(1) C(2) C(3) 121.6(4) yes . . .
C(2) C(3) C(4) 119.1(4) yes . . .
C(3) C(4) C(5) 119.6(4) yes . . .
C(4) C(5) C(6) 121.5(5) yes . . .
C(1) C(6) C(5) 119.9(4) yes . . .
P(1) C(7) C(8) 121.5(3) yes . . .
P(1) C(7) C(12) 119.8(4) yes . . .
C(8) C(7) C(12) 118.5(4) yes . . .
C(7) C(8) C(9) 120.3(4) yes . . .
C(8) C(9) C(10) 120.6(5) yes . . .
C(9) C(10) C(11) 120.2(5) yes . . .
C(10) C(11) C(12) 120.1(4) yes . . .
C(7) C(12) C(11) 120.4(4) yes . . .
P(1) C(13) C(14) 112.7(3) yes . . .
P(2) C(14) C(13) 106.2(3) yes . . .
P(2) C(15) C(16) 120.4(3) yes . . .
P(2) C(15) C(20) 120.5(4) yes . . .
C(16) C(15) C(20) 119.0(4) yes . . .
C(15) C(16) C(17) 120.4(5) yes . . .
C(16) C(17) C(18) 120.5(5) yes . . .
C(17) C(18) C(19) 119.5(5) yes . . .
C(18) C(19) C(20) 120.9(5) yes . . .
C(15) C(20) C(19) 119.8(5) yes . . .
P(2) C(21) C(22) 123.8(3) yes . . .
P(2) C(21) C(26) 115.7(3) yes . . .
C(22) C(21) C(26) 120.5(4) yes . . .
C(21) C(22) C(23) 120.2(4) yes . . .
C(22) C(23) C(24) 119.5(4) yes . . .
C(23) C(24) C(25) 121.4(4) yes . . .
C(24) C(25) C(26) 119.0(4) yes . . .
P(3) C(26) C(21) 115.2(3) yes . . .
P(3) C(26) C(25) 125.4(3) yes . . .
C(21) C(26) C(25) 119.4(4) yes . . .
P(3) C(27) C(28) 119.7(3) yes . . .
P(3) C(27) C(32) 121.5(3) yes . . .
C(28) C(27) C(32) 118.8(4) yes . . .
C(27) C(28) C(29) 120.6(4) yes . . .
C(28) C(29) C(30) 119.8(5) yes . . .
C(29) C(30) C(31) 119.9(5) yes . . .
C(30) C(31) C(32) 119.9(5) yes . . .
C(27) C(32) C(31) 121.0(4) yes . . .
P(3) C(33) C(34) 110.9(3) yes . . .
P(4) C(34) C(33) 109.1(3) yes . . .
P(4) C(35) C(36) 117.8(3) yes . . .
P(4) C(35) C(40) 122.9(4) yes . . .
C(36) C(35) C(40) 119.3(4) yes . . .
C(35) C(36) C(37) 120.7(4) yes . . .
C(36) C(37) C(38) 119.7(5) yes . . .
C(37) C(38) C(39) 119.9(4) yes . . .
C(38) C(39) C(40) 120.6(5) yes . . .
C(35) C(40) C(39) 119.9(5) yes . . .
P(4) C(41) C(42) 120.4(3) yes . . .
P(4) C(41) C(46) 121.4(4) yes . . .
C(42) C(41) C(46) 118.1(4) yes . . .
C(41) C(42) C(43) 121.5(4) yes . . .
C(42) C(43) C(44) 119.7(5) yes . . .
C(43) C(44) C(45) 119.3(5) yes . . .
C(44) C(45) C(46) 119.9(4) yes . . .
C(41) C(46) C(45) 121.4(4) yes . . .
Mo(1) C(47) C(48) 71.4(3) yes . . .
Mo(1) C(47) C(51) 74.7(3) yes . . .
C(48) C(47) C(51) 107.7(4) yes . . .
Mo(1) C(48) C(47) 72.2(3) yes . . .
Mo(1) C(48) C(49) 74.1(3) yes . . .
C(47) C(48) C(49) 108.1(4) yes . . .
Mo(1) C(49) C(48) 70.5(3) yes . . .
Mo(1) C(49) C(50) 73.6(3) yes . . .
C(48) C(49) C(50) 107.4(4) yes . . .
Mo(1) C(50) C(49) 71.2(2) yes . . .
Mo(1) C(50) C(51) 72.4(3) yes . . .
C(49) C(50) C(51) 108.7(4) yes . . .
Mo(1) C(51) C(47) 70.1(3) yes . . .
Mo(1) C(51) C(50) 73.0(3) yes . . .
C(47) C(51) C(50) 108.1(4) yes . . .
S(1) C(52) F(1) 111.7(4) yes . . .
S(1) C(52) F(2) 112.6(4) yes . . .
S(1) C(52) F(3) 112.1(4) yes . . .
F(1) C(52) F(2) 106.5(5) yes . . .
F(1) C(52) F(3) 107.0(4) yes . . .
F(2) C(52) F(3) 106.5(5) yes . . .
Cl(1) C(53) Cl(2) 114.3(5) yes . . .
Cl(3) C(54) Cl(4) 117.6(7) yes . . .
Cl(5) C(55) Cl(6) 107.0(10) yes . . .
Cl(7) C(56) Cl(8) 101.1(16) yes . . .
C(1) C(2) H(1) 118.986 no . . .
C(3) C(2) H(1) 119.462 no . . .
C(2) C(3) H(2) 120.579 no . . .
C(4) C(3) H(2) 120.354 no . . .
C(3) C(4) H(3) 120.069 no . . .
C(5) C(4) H(3) 120.349 no . . .
C(4) C(5) H(4) 119.041 no . . .
C(6) C(5) H(4) 119.419 no . . .
C(1) C(6) H(5) 119.667 no . . .
C(5) C(6) H(5) 120.395 no . . .
C(7) C(8) H(6) 119.348 no . . .
C(9) C(8) H(6) 120.401 no . . .
C(8) C(9) H(7) 119.916 no . . .
C(10) C(9) H(7) 119.444 no . . .
C(9) C(10) H(8) 120.388 no . . .
C(11) C(10) H(8) 119.457 no . . .
C(10) C(11) H(9) 119.914 no . . .
C(12) C(11) H(9) 119.949 no . . .
C(7) C(12) H(10) 119.637 no . . .
C(11) C(12) H(10) 120.001 no . . .
P(1) C(13) H(11) 108.697 no . . .
P(1) C(13) H(12) 108.602 no . . .
C(14) C(13) H(11) 108.946 no . . .
C(14) C(13) H(12) 108.411 no . . .
H(11) C(13) H(12) 109.466 no . . .
P(2) C(14) H(13) 110.365 no . . .
P(2) C(14) H(14) 110.157 no . . .
C(13) C(14) H(13) 110.727 no . . .
C(13) C(14) H(14) 109.920 no . . .
H(13) C(14) H(14) 109.453 no . . .
C(15) C(16) H(15) 119.714 no . . .
C(17) C(16) H(15) 119.914 no . . .
C(16) C(17) H(16) 119.901 no . . .
C(18) C(17) H(16) 119.631 no . . .
C(17) C(18) H(17) 120.176 no . . .
C(19) C(18) H(17) 120.333 no . . .
C(18) C(19) H(18) 119.563 no . . .
C(20) C(19) H(18) 119.571 no . . .
C(15) C(20) H(19) 119.720 no . . .
C(19) C(20) H(19) 120.504 no . . .
C(21) C(22) H(20) 119.700 no . . .
C(23) C(22) H(20) 120.079 no . . .
C(22) C(23) H(21) 120.292 no . . .
C(24) C(23) H(21) 120.241 no . . .
C(23) C(24) H(22) 119.394 no . . .
C(25) C(24) H(22) 119.231 no . . .
C(24) C(25) H(23) 120.907 no . . .
C(26) C(25) H(23) 120.101 no . . .
C(27) C(28) H(24) 119.649 no . . .
C(29) C(28) H(24) 119.792 no . . .
C(28) C(29) H(25) 120.015 no . . .
C(30) C(29) H(25) 120.168 no . . .
C(29) C(30) H(26) 119.731 no . . .
C(31) C(30) H(26) 120.328 no . . .
C(30) C(31) H(27) 120.037 no . . .
C(32) C(31) H(27) 120.054 no . . .
C(27) C(32) H(28) 119.006 no . . .
C(31) C(32) H(28) 119.985 no . . .
P(3) C(33) H(29) 109.221 no . . .
P(3) C(33) H(30) 109.010 no . . .
C(34) C(33) H(29) 108.860 no . . .
C(34) C(33) H(30) 109.372 no . . .
H(29) C(33) H(30) 109.463 no . . .
P(4) C(34) H(31) 109.301 no . . .
P(4) C(34) H(32) 109.676 no . . .
C(33) C(34) H(31) 109.320 no . . .
C(33) C(34) H(32) 109.987 no . . .
H(31) C(34) H(32) 109.465 no . . .
C(35) C(36) H(33) 119.280 no . . .
C(37) C(36) H(33) 120.057 no . . .
C(36) C(37) H(34) 119.972 no . . .
C(38) C(37) H(34) 120.370 no . . .
C(37) C(38) H(35) 120.103 no . . .
C(39) C(38) H(35) 120.046 no . . .
C(38) C(39) H(36) 120.051 no . . .
C(40) C(39) H(36) 119.344 no . . .
C(35) C(40) H(37) 119.458 no . . .
C(39) C(40) H(37) 120.675 no . . .
C(41) C(42) H(38) 118.875 no . . .
C(43) C(42) H(38) 119.661 no . . .
C(42) C(43) H(39) 119.902 no . . .
C(44) C(43) H(39) 120.359 no . . .
C(43) C(44) H(40) 120.294 no . . .
C(45) C(44) H(40) 120.402 no . . .
C(44) C(45) H(41) 120.000 no . . .
C(46) C(45) H(41) 120.058 no . . .
C(41) C(46) H(42) 118.942 no . . .
C(45) C(46) H(42) 119.662 no . . .
Mo(1) C(47) H(43) 119.790 no . . .
C(48) C(47) H(43) 126.325 no . . .
C(51) C(47) H(43) 125.958 no . . .
Mo(1) C(48) H(44) 119.450 no . . .
C(47) C(48) H(44) 125.731 no . . .
C(49) C(48) H(44) 126.166 no . . .
Mo(1) C(49) H(45) 121.332 no . . .
C(48) C(49) H(45) 126.168 no . . .
C(50) C(49) H(45) 126.445 no . . .
Mo(1) C(50) H(46) 122.430 no . . .
C(49) C(50) H(46) 125.733 no . . .
C(51) C(50) H(46) 125.552 no . . .
Mo(1) C(51) H(47) 122.506 no . . .
C(47) C(51) H(47) 125.813 no . . .
C(50) C(51) H(47) 126.115 no . . .
Cl(1) C(53) H(48) 108.622 no . . .
Cl(1) C(53) H(49) 108.004 no . . .
Cl(2) C(53) H(48) 108.518 no . . .
Cl(2) C(53) H(49) 107.833 no . . .
H(48) C(53) H(49) 109.453 no . . .
Cl(3) C(54) H(50) 108.117 no . . .
Cl(3) C(54) H(51) 106.619 no . . .
Cl(4) C(54) H(50) 107.999 no . . .
Cl(4) C(54) H(51) 106.845 no . . .
H(50) C(54) H(51) 109.464 no . . .
_database_code_depnum_ccdc_archive 'CCDC 921581'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data__[CpMoHI(P4)]I
#TrackingRef '17165_web_deposit_cif_file_2_HidetakeSeino_1359006821.MoHI.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C51 H48 I2 Mo P4'
_chemical_formula_moiety         'C51 H48 I2 Mo P4'
_chemical_formula_weight         1134.58
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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
#------------------------------------------------------------------------------
_cell_length_a                   9.8699(16)
_cell_length_b                   31.291(5)
_cell_length_c                   15.336(3)
_cell_angle_alpha                90.0000(11)
_cell_angle_beta                 95.2190(11)
_cell_angle_gamma                90.0000(11)
_cell_volume                     4716.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6484
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.88
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2248.00
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_T_max  0.916

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.706
_diffrn_reflns_number            38110
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11069
_reflns_number_gt                5060
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1881
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         11069
_refine_ls_number_parameters     574
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 0.9000σ(Fo²) + 0.0900]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.050
_refine_diff_density_min         -2.490
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
I(1) I 0.01540(5) 0.12665(2) 0.46414(4) 0.0545(2) Uani 1.0 4 d . . .
I(2) I 0.66214(12) 0.13475(4) 0.82982(7) 0.1304(5) Uani 1.0 4 d . . .
Mo(1) Mo 0.27617(6) 0.16324(2) 0.51187(5) 0.03643(19) Uani 1.0 4 d . . .
P(1) P 0.3405(2) 0.08908(8) 0.55845(17) 0.0476(7) Uani 1.0 4 d . . .
P(2) P 0.51261(19) 0.16340(7) 0.47835(14) 0.0385(6) Uani 1.0 4 d . . .
P(3) P 0.25090(19) 0.19553(7) 0.36452(14) 0.0373(6) Uani 1.0 4 d . . .
P(4) P 0.0789(3) 0.11938(9) 0.13207(17) 0.0567(8) Uani 1.0 4 d . . .
C(1) C 0.5259(8) 0.0861(3) 0.5709(6) 0.052(3) Uani 1.0 4 d . . .
C(2) C 0.5898(9) 0.1105(3) 0.4961(7) 0.052(3) Uani 1.0 4 d . . .
C(3) C 0.5258(7) 0.1745(3) 0.3639(5) 0.033(2) Uani 1.0 4 d . . .
C(4) C 0.6483(9) 0.1704(3) 0.3264(7) 0.050(3) Uani 1.0 4 d . . .
C(5) C 0.6571(10) 0.1827(4) 0.2412(7) 0.057(3) Uani 1.0 4 d . . .
C(6) C 0.5456(10) 0.1993(4) 0.1914(7) 0.064(4) Uani 1.0 4 d . . .
C(7) C 0.4255(10) 0.2048(3) 0.2284(6) 0.053(3) Uani 1.0 4 d . . .
C(8) C 0.4128(7) 0.1920(3) 0.3159(6) 0.036(3) Uani 1.0 4 d . . .
C(9) C 0.1336(9) 0.1747(3) 0.2749(6) 0.047(3) Uani 1.0 4 d . . .
C(10) C 0.1723(8) 0.1294(3) 0.2400(6) 0.045(3) Uani 1.0 4 d . . .
C(11) C 0.2880(9) 0.0461(3) 0.4829(7) 0.051(3) Uani 1.0 4 d . . .
C(12) C 0.3211(11) 0.0474(4) 0.3962(8) 0.064(4) Uani 1.0 4 d . . .
C(13) C 0.2819(12) 0.0156(4) 0.3357(9) 0.076(4) Uani 1.0 4 d . . .
C(14) C 0.2052(13) -0.0178(5) 0.3617(11) 0.092(5) Uani 1.0 4 d . . .
C(15) C 0.1696(11) -0.0202(4) 0.4460(11) 0.082(5) Uani 1.0 4 d . . .
C(16) C 0.2120(10) 0.0115(4) 0.5065(9) 0.068(4) Uani 1.0 4 d . . .
C(17) C 0.2909(9) 0.0708(3) 0.6635(7) 0.051(3) Uani 1.0 4 d . . .
C(18) C 0.3821(11) 0.0552(4) 0.7289(7) 0.067(4) Uani 1.0 4 d . . .
C(19) C 0.3447(14) 0.0428(5) 0.8082(9) 0.091(5) Uani 1.0 4 d . . .
C(20) C 0.2104(13) 0.0444(4) 0.8260(7) 0.075(4) Uani 1.0 4 d . . .
C(21) C 0.1174(11) 0.0596(4) 0.7620(8) 0.078(4) Uani 1.0 4 d . . .
C(22) C 0.1568(10) 0.0724(4) 0.6821(8) 0.074(4) Uani 1.0 4 d . . .
C(23) C 0.6398(8) 0.2009(3) 0.5286(6) 0.045(3) Uani 1.0 4 d . . .
C(24) C 0.7101(9) 0.1913(4) 0.6085(7) 0.057(3) Uani 1.0 4 d . . .
C(25) C 0.8092(10) 0.2201(5) 0.6429(8) 0.074(4) Uani 1.0 4 d . . .
C(26) C 0.8364(10) 0.2571(5) 0.6012(10) 0.083(5) Uani 1.0 4 d . . .
C(27) C 0.7640(10) 0.2675(4) 0.5232(8) 0.067(4) Uani 1.0 4 d . . .
C(28) C 0.6660(8) 0.2392(3) 0.4887(7) 0.052(3) Uani 1.0 4 d . . .
C(29) C 0.2070(9) 0.2525(3) 0.3622(6) 0.046(3) Uani 1.0 4 d . . .
C(30) C 0.3068(11) 0.2833(3) 0.3738(7) 0.058(4) Uani 1.0 4 d . . .
C(31) C 0.2637(14) 0.3256(4) 0.3839(8) 0.077(5) Uani 1.0 4 d . . .
C(32) C 0.1322(15) 0.3368(4) 0.3817(8) 0.076(4) Uani 1.0 4 d . . .
C(33) C 0.0332(13) 0.3061(5) 0.3701(8) 0.081(5) Uani 1.0 4 d . . .
C(34) C 0.0678(10) 0.2639(4) 0.3601(7) 0.060(4) Uani 1.0 4 d . . .
C(35) C -0.0897(10) 0.1020(4) 0.1567(7) 0.057(3) Uani 1.0 4 d . . .
C(36) C -0.1199(10) 0.0826(4) 0.2341(8) 0.066(4) Uani 1.0 4 d . . .
C(37) C -0.2488(11) 0.0699(4) 0.2471(9) 0.076(4) Uani 1.0 4 d . . .
C(38) C -0.3533(14) 0.0759(5) 0.1826(12) 0.098(6) Uani 1.0 4 d . . .
C(39) C -0.3269(12) 0.0956(5) 0.1052(11) 0.087(5) Uani 1.0 4 d . . .
C(40) C -0.1966(11) 0.1083(4) 0.0926(8) 0.068(4) Uani 1.0 4 d . . .
C(41) C 0.1578(9) 0.0676(4) 0.1062(6) 0.050(3) Uani 1.0 4 d . . .
C(42) C 0.0968(12) 0.0285(4) 0.1121(8) 0.078(4) Uani 1.0 4 d . . .
C(43) C 0.1628(13) -0.0094(4) 0.0897(9) 0.088(5) Uani 1.0 4 d . . .
C(44) C 0.2872(12) -0.0076(5) 0.0635(8) 0.085(5) Uani 1.0 4 d . . .
C(45) C 0.3520(12) 0.0308(5) 0.0569(9) 0.090(5) Uani 1.0 4 d . . .
C(46) C 0.2858(11) 0.0687(4) 0.0766(7) 0.069(4) Uani 1.0 4 d . . .
C(47) C 0.3275(9) 0.2273(4) 0.5717(6) 0.051(3) Uani 1.0 4 d . . .
C(48) C 0.1824(9) 0.2245(4) 0.5634(7) 0.057(3) Uani 1.0 4 d . . .
C(49) C 0.1473(10) 0.1932(4) 0.6188(7) 0.065(4) Uani 1.0 4 d . . .
C(50) C 0.2647(10) 0.1747(4) 0.6634(7) 0.060(4) Uani 1.0 4 d . . .
C(51) C 0.3746(9) 0.1954(4) 0.6328(6) 0.053(3) Uani 1.0 4 d . . .
H(1) H 0.5721 0.0993 0.6225 0.0612 Uiso 1.0 4 calc R . .
H(2) H 0.5660 0.0580 0.5661 0.0612 Uiso 1.0 4 calc R . .
H(3) H 0.5769 0.0901 0.4484 0.0620 Uiso 1.0 4 calc R . .
H(4) H 0.6856 0.1096 0.5168 0.0621 Uiso 1.0 4 calc R . .
H(5) H 0.7241 0.1592 0.3591 0.0604 Uiso 1.0 4 calc R . .
H(6) H 0.7391 0.1798 0.2163 0.0692 Uiso 1.0 4 calc R . .
H(7) H 0.5517 0.2067 0.1331 0.0785 Uiso 1.0 4 calc R . .
H(8) H 0.3515 0.2171 0.1958 0.0628 Uiso 1.0 4 calc R . .
H(9) H 0.0412 0.1694 0.2889 0.0567 Uiso 1.0 4 calc R . .
H(10) H 0.1272 0.1910 0.2209 0.0567 Uiso 1.0 4 calc R . .
H(11) H 0.1518 0.1108 0.2876 0.0531 Uiso 1.0 4 calc R . .
H(12) H 0.2706 0.1313 0.2419 0.0531 Uiso 1.0 4 calc R . .
H(13) H 0.3711 0.0705 0.3783 0.0756 Uiso 1.0 4 calc R . .
H(14) H 0.3072 0.0171 0.2788 0.0897 Uiso 1.0 4 calc R . .
H(15) H 0.1778 -0.0391 0.3216 0.1061 Uiso 1.0 4 calc R . .
H(16) H 0.1168 -0.0429 0.4625 0.0971 Uiso 1.0 4 calc R . .
H(17) H 0.1887 0.0093 0.5637 0.0806 Uiso 1.0 4 calc R . .
H(18) H 0.4732 0.0529 0.7186 0.0801 Uiso 1.0 4 calc R . .
H(19) H 0.4104 0.0330 0.8508 0.1080 Uiso 1.0 4 calc R . .
H(20) H 0.1837 0.0358 0.8799 0.0888 Uiso 1.0 4 calc R . .
H(21) H 0.0260 0.0613 0.7719 0.0935 Uiso 1.0 4 calc R . .
H(22) H 0.0913 0.0824 0.6395 0.0880 Uiso 1.0 4 calc R . .
H(23) H 0.6915 0.1666 0.6387 0.0677 Uiso 1.0 4 calc R . .
H(24) H 0.8584 0.2136 0.6958 0.0880 Uiso 1.0 4 calc R . .
H(25) H 0.9038 0.2753 0.6257 0.1001 Uiso 1.0 4 calc R . .
H(26) H 0.7809 0.2928 0.4942 0.0809 Uiso 1.0 4 calc R . .
H(27) H 0.6150 0.2462 0.4366 0.0616 Uiso 1.0 4 calc R . .
H(28) H 0.3985 0.2765 0.3745 0.0698 Uiso 1.0 4 calc R . .
H(29) H 0.3294 0.3468 0.3927 0.0941 Uiso 1.0 4 calc R . .
H(30) H 0.1084 0.3653 0.3878 0.0924 Uiso 1.0 4 calc R . .
H(31) H -0.0580 0.3138 0.3692 0.0972 Uiso 1.0 4 calc R . .
H(32) H 0.0006 0.2431 0.3520 0.0712 Uiso 1.0 4 calc R . .
H(33) H -0.0500 0.0778 0.2778 0.0790 Uiso 1.0 4 calc R . .
H(34) H -0.2660 0.0576 0.3001 0.0922 Uiso 1.0 4 calc R . .
H(35) H -0.4409 0.0667 0.1908 0.1186 Uiso 1.0 4 calc R . .
H(36) H -0.3970 0.1002 0.0615 0.1016 Uiso 1.0 4 calc R . .
H(37) H -0.1801 0.1213 0.0401 0.0802 Uiso 1.0 4 calc R . .
H(38) H 0.0100 0.0269 0.1309 0.0943 Uiso 1.0 4 calc R . .
H(39) H 0.1190 -0.0355 0.0934 0.1062 Uiso 1.0 4 calc R . .
H(40) H 0.3308 -0.0327 0.0494 0.1015 Uiso 1.0 4 calc R . .
H(41) H 0.4399 0.0318 0.0396 0.1084 Uiso 1.0 4 calc R . .
H(42) H 0.3282 0.0948 0.0695 0.0829 Uiso 1.0 4 calc R . .
H(43) H 0.3804 0.2464 0.5430 0.0611 Uiso 1.0 4 calc R . .
H(44) H 0.1229 0.2409 0.5268 0.0682 Uiso 1.0 4 calc R . .
H(45) H 0.0584 0.1852 0.6261 0.0786 Uiso 1.0 4 calc R . .
H(46) H 0.2674 0.1531 0.7051 0.0715 Uiso 1.0 4 calc R . .
H(47) H 0.4656 0.1893 0.6492 0.0636 Uiso 1.0 4 calc R . .
H(48) H 0.314(7) 0.130(3) 0.428(5) 0.03(2) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
I(1) Mo(1) 2.8510(9) yes . .
Mo(1) P(1) 2.493(3) yes . .
Mo(1) P(2) 2.435(2) yes . .
Mo(1) P(3) 2.467(3) yes . .
Mo(1) C(47) 2.243(10) yes . .
Mo(1) C(48) 2.298(11) yes . .
Mo(1) C(49) 2.359(11) yes . .
Mo(1) C(50) 2.364(10) yes . .
Mo(1) C(51) 2.250(10) yes . .
P(1) C(1) 1.824(8) yes . .
P(1) C(11) 1.820(10) yes . .
P(1) C(17) 1.818(10) yes . .
P(2) C(2) 1.832(10) yes . .
P(2) C(3) 1.806(9) yes . .
P(2) C(23) 1.835(9) yes . .
P(3) C(8) 1.827(8) yes . .
P(3) C(9) 1.835(9) yes . .
P(3) C(29) 1.835(10) yes . .
P(4) C(10) 1.846(9) yes . .
P(4) C(35) 1.823(10) yes . .
P(4) C(41) 1.855(11) yes . .
C(1) C(2) 1.559(14) yes . .
C(3) C(4) 1.391(12) yes . .
C(3) C(8) 1.391(10) yes . .
C(4) C(5) 1.374(14) yes . .
C(5) C(6) 1.382(14) yes . .
C(6) C(7) 1.371(14) yes . .
C(7) C(8) 1.418(13) yes . .
C(9) C(10) 1.575(13) yes . .
C(11) C(12) 1.398(16) yes . .
C(11) C(16) 1.385(14) yes . .
C(12) C(13) 1.392(16) yes . .
C(13) C(14) 1.372(19) yes . .
C(14) C(15) 1.37(3) yes . .
C(15) C(16) 1.396(18) yes . .
C(17) C(18) 1.375(14) yes . .
C(17) C(22) 1.381(14) yes . .
C(18) C(19) 1.358(18) yes . .
C(19) C(20) 1.379(19) yes . .
C(20) C(21) 1.367(16) yes . .
C(21) C(22) 1.378(17) yes . .
C(23) C(24) 1.384(13) yes . .
C(23) C(28) 1.381(14) yes . .
C(24) C(25) 1.396(15) yes . .
C(25) C(26) 1.36(2) yes . .
C(26) C(27) 1.376(17) yes . .
C(27) C(28) 1.382(14) yes . .
C(29) C(30) 1.378(14) yes . .
C(29) C(34) 1.417(13) yes . .
C(30) C(31) 1.401(15) yes . .
C(31) C(32) 1.34(2) yes . .
C(32) C(33) 1.371(18) yes . .
C(33) C(34) 1.374(17) yes . .
C(35) C(36) 1.389(16) yes . .
C(35) C(40) 1.389(15) yes . .
C(36) C(37) 1.365(16) yes . .
C(37) C(38) 1.376(19) yes . .
C(38) C(39) 1.38(3) yes . .
C(39) C(40) 1.376(16) yes . .
C(41) C(42) 1.371(16) yes . .
C(41) C(46) 1.381(14) yes . .
C(42) C(43) 1.409(18) yes . .
C(43) C(44) 1.328(18) yes . .
C(44) C(45) 1.37(2) yes . .
C(45) C(46) 1.400(19) yes . .
C(47) C(48) 1.429(13) yes . .
C(47) C(51) 1.418(14) yes . .
C(48) C(49) 1.359(16) yes . .
C(49) C(50) 1.416(14) yes . .
C(50) C(51) 1.381(14) yes . .
Mo(1) H(48) 1.72(7) no . .
C(1) H(1) 0.970 no . .
C(1) H(2) 0.970 no . .
C(2) H(3) 0.970 no . .
C(2) H(4) 0.970 no . .
C(4) H(5) 0.930 no . .
C(5) H(6) 0.930 no . .
C(6) H(7) 0.930 no . .
C(7) H(8) 0.930 no . .
C(9) H(9) 0.970 no . .
C(9) H(10) 0.970 no . .
C(10) H(11) 0.970 no . .
C(10) H(12) 0.970 no . .
C(12) H(13) 0.930 no . .
C(13) H(14) 0.930 no . .
C(14) H(15) 0.930 no . .
C(15) H(16) 0.930 no . .
C(16) H(17) 0.930 no . .
C(18) H(18) 0.930 no . .
C(19) H(19) 0.930 no . .
C(20) H(20) 0.930 no . .
C(21) H(21) 0.930 no . .
C(22) H(22) 0.930 no . .
C(24) H(23) 0.930 no . .
C(25) H(24) 0.930 no . .
C(26) H(25) 0.930 no . .
C(27) H(26) 0.930 no . .
C(28) H(27) 0.930 no . .
C(30) H(28) 0.930 no . .
C(31) H(29) 0.930 no . .
C(32) H(30) 0.930 no . .
C(33) H(31) 0.930 no . .
C(34) H(32) 0.930 no . .
C(36) H(33) 0.930 no . .
C(37) H(34) 0.930 no . .
C(38) H(35) 0.930 no . .
C(39) H(36) 0.930 no . .
C(40) H(37) 0.930 no . .
C(42) H(38) 0.930 no . .
C(43) H(39) 0.930 no . .
C(44) H(40) 0.930 no . .
C(45) H(41) 0.930 no . .
C(46) H(42) 0.930 no . .
C(47) H(43) 0.930 no . .
C(48) H(44) 0.930 no . .
C(49) H(45) 0.930 no . .
C(50) H(46) 0.930 no . .
C(51) H(47) 0.930 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
I(1) Mo(1) P(1) 84.28(6) yes . . .
I(1) Mo(1) P(2) 143.79(6) yes . . .
I(1) Mo(1) P(3) 85.16(5) yes . . .
I(1) Mo(1) C(47) 129.0(3) yes . . .
I(1) Mo(1) C(48) 92.3(3) yes . . .
I(1) Mo(1) C(49) 78.9(3) yes . . .
I(1) Mo(1) C(50) 101.0(3) yes . . .
I(1) Mo(1) C(51) 134.7(3) yes . . .
P(1) Mo(1) P(2) 80.70(8) yes . . .
P(1) Mo(1) P(3) 130.20(9) yes . . .
P(1) Mo(1) C(47) 132.2(3) yes . . .
P(1) Mo(1) C(48) 141.0(3) yes . . .
P(1) Mo(1) C(49) 108.1(3) yes . . .
P(1) Mo(1) C(50) 83.9(3) yes . . .
P(1) Mo(1) C(51) 95.7(3) yes . . .
P(2) Mo(1) P(3) 79.91(7) yes . . .
P(2) Mo(1) C(47) 84.2(3) yes . . .
P(2) Mo(1) C(48) 119.6(3) yes . . .
P(2) Mo(1) C(49) 137.2(3) yes . . .
P(2) Mo(1) C(50) 109.9(3) yes . . .
P(2) Mo(1) C(51) 79.8(3) yes . . .
P(3) Mo(1) C(47) 90.5(3) yes . . .
P(3) Mo(1) C(48) 87.9(3) yes . . .
P(3) Mo(1) C(49) 117.2(3) yes . . .
P(3) Mo(1) C(50) 145.9(3) yes . . .
P(3) Mo(1) C(51) 124.9(3) yes . . .
C(47) Mo(1) C(48) 36.6(4) yes . . .
C(47) Mo(1) C(49) 58.4(4) yes . . .
C(47) Mo(1) C(50) 59.4(4) yes . . .
C(47) Mo(1) C(51) 36.8(4) yes . . .
C(48) Mo(1) C(49) 33.9(4) yes . . .
C(48) Mo(1) C(50) 58.6(4) yes . . .
C(48) Mo(1) C(51) 60.1(4) yes . . .
C(49) Mo(1) C(50) 34.9(4) yes . . .
C(49) Mo(1) C(51) 57.9(4) yes . . .
C(50) Mo(1) C(51) 34.7(4) yes . . .
Mo(1) P(1) C(1) 107.8(4) yes . . .
Mo(1) P(1) C(11) 117.1(4) yes . . .
Mo(1) P(1) C(17) 117.7(4) yes . . .
C(1) P(1) C(11) 104.7(5) yes . . .
C(1) P(1) C(17) 103.8(4) yes . . .
C(11) P(1) C(17) 104.4(5) yes . . .
Mo(1) P(2) C(2) 111.1(3) yes . . .
Mo(1) P(2) C(3) 111.2(3) yes . . .
Mo(1) P(2) C(23) 123.0(3) yes . . .
C(2) P(2) C(3) 104.6(4) yes . . .
C(2) P(2) C(23) 104.8(4) yes . . .
C(3) P(2) C(23) 100.3(4) yes . . .
Mo(1) P(3) C(8) 109.2(3) yes . . .
Mo(1) P(3) C(9) 123.1(3) yes . . .
Mo(1) P(3) C(29) 114.8(3) yes . . .
C(8) P(3) C(9) 100.9(4) yes . . .
C(8) P(3) C(29) 105.4(4) yes . . .
C(9) P(3) C(29) 101.5(4) yes . . .
C(10) P(4) C(35) 104.8(5) yes . . .
C(10) P(4) C(41) 98.9(4) yes . . .
C(35) P(4) C(41) 101.1(5) yes . . .
P(1) C(1) C(2) 111.5(6) yes . . .
P(2) C(2) C(1) 111.2(7) yes . . .
P(2) C(3) C(4) 121.7(6) yes . . .
P(2) C(3) C(8) 117.7(6) yes . . .
C(4) C(3) C(8) 120.2(8) yes . . .
C(3) C(4) C(5) 119.9(8) yes . . .
C(4) C(5) C(6) 121.0(9) yes . . .
C(5) C(6) C(7) 119.6(10) yes . . .
C(6) C(7) C(8) 120.7(8) yes . . .
P(3) C(8) C(3) 119.8(7) yes . . .
P(3) C(8) C(7) 121.6(6) yes . . .
C(3) C(8) C(7) 118.5(8) yes . . .
P(3) C(9) C(10) 114.7(6) yes . . .
P(4) C(10) C(9) 109.9(6) yes . . .
P(1) C(11) C(12) 120.4(8) yes . . .
P(1) C(11) C(16) 122.8(9) yes . . .
C(12) C(11) C(16) 116.8(10) yes . . .
C(11) C(12) C(13) 122.6(10) yes . . .
C(12) C(13) C(14) 118.6(13) yes . . .
C(13) C(14) C(15) 120.7(13) yes . . .
C(14) C(15) C(16) 120.0(12) yes . . .
C(11) C(16) C(15) 121.2(12) yes . . .
P(1) C(17) C(18) 123.2(8) yes . . .
P(1) C(17) C(22) 120.8(8) yes . . .
C(18) C(17) C(22) 116.0(10) yes . . .
C(17) C(18) C(19) 122.8(11) yes . . .
C(18) C(19) C(20) 120.8(12) yes . . .
C(19) C(20) C(21) 117.7(11) yes . . .
C(20) C(21) C(22) 121.0(11) yes . . .
C(17) C(22) C(21) 121.8(10) yes . . .
P(2) C(23) C(24) 120.2(8) yes . . .
P(2) C(23) C(28) 121.1(7) yes . . .
C(24) C(23) C(28) 118.7(9) yes . . .
C(23) C(24) C(25) 118.3(10) yes . . .
C(24) C(25) C(26) 122.1(11) yes . . .
C(25) C(26) C(27) 120.1(11) yes . . .
C(26) C(27) C(28) 118.1(11) yes . . .
C(23) C(28) C(27) 122.7(9) yes . . .
P(3) C(29) C(30) 120.8(7) yes . . .
P(3) C(29) C(34) 118.2(7) yes . . .
C(30) C(29) C(34) 120.4(9) yes . . .
C(29) C(30) C(31) 117.0(10) yes . . .
C(30) C(31) C(32) 123.1(11) yes . . .
C(31) C(32) C(33) 119.8(11) yes . . .
C(32) C(33) C(34) 120.4(12) yes . . .
C(29) C(34) C(33) 119.3(10) yes . . .
P(4) C(35) C(36) 125.3(8) yes . . .
P(4) C(35) C(40) 117.4(9) yes . . .
C(36) C(35) C(40) 117.3(10) yes . . .
C(35) C(36) C(37) 121.8(10) yes . . .
C(36) C(37) C(38) 120.2(13) yes . . .
C(37) C(38) C(39) 119.3(12) yes . . .
C(38) C(39) C(40) 120.0(12) yes . . .
C(35) C(40) C(39) 121.3(12) yes . . .
P(4) C(41) C(42) 124.8(8) yes . . .
P(4) C(41) C(46) 117.6(8) yes . . .
C(42) C(41) C(46) 117.5(10) yes . . .
C(41) C(42) C(43) 121.3(11) yes . . .
C(42) C(43) C(44) 120.0(13) yes . . .
C(43) C(44) C(45) 120.7(13) yes . . .
C(44) C(45) C(46) 119.7(11) yes . . .
C(41) C(46) C(45) 120.7(11) yes . . .
Mo(1) C(47) C(48) 73.8(6) yes . . .
Mo(1) C(47) C(51) 71.9(6) yes . . .
C(48) C(47) C(51) 106.3(9) yes . . .
Mo(1) C(48) C(47) 69.6(6) yes . . .
Mo(1) C(48) C(49) 75.5(7) yes . . .
C(47) C(48) C(49) 107.4(9) yes . . .
Mo(1) C(49) C(48) 70.6(6) yes . . .
Mo(1) C(49) C(50) 72.7(6) yes . . .
C(48) C(49) C(50) 110.7(9) yes . . .
Mo(1) C(50) C(49) 72.4(6) yes . . .
Mo(1) C(50) C(51) 68.2(6) yes . . .
C(49) C(50) C(51) 106.1(9) yes . . .
Mo(1) C(51) C(47) 71.3(6) yes . . .
Mo(1) C(51) C(50) 77.1(6) yes . . .
C(47) C(51) C(50) 109.5(8) yes . . .
I(1) Mo(1) H(48) 80(3) no . . .
P(1) Mo(1) H(48) 66(3) no . . .
P(2) Mo(1) H(48) 64(3) no . . .
P(3) Mo(1) H(48) 64(3) no . . .
C(47) Mo(1) H(48) 142(3) no . . .
C(48) Mo(1) H(48) 152(3) no . . .
C(49) Mo(1) H(48) 158(3) no . . .
C(50) Mo(1) H(48) 149(3) no . . .
C(51) Mo(1) H(48) 141(3) no . . .
P(1) C(1) H(1) 117.153 no . . .
P(1) C(1) H(2) 116.819 no . . .
C(2) C(1) H(1) 101.407 no . . .
C(2) C(1) H(2) 101.114 no . . .
H(1) C(1) H(2) 106.624 no . . .
P(2) C(2) H(3) 117.216 no . . .
P(2) C(2) H(4) 116.988 no . . .
C(1) C(2) H(3) 101.430 no . . .
C(1) C(2) H(4) 101.179 no . . .
H(3) C(2) H(4) 106.554 no . . .
C(3) C(4) H(5) 120.009 no . . .
C(5) C(4) H(5) 120.045 no . . .
C(4) C(5) H(6) 119.659 no . . .
C(6) C(5) H(6) 119.323 no . . .
C(5) C(6) H(7) 120.404 no . . .
C(7) C(6) H(7) 120.024 no . . .
C(6) C(7) H(8) 119.704 no . . .
C(8) C(7) H(8) 119.607 no . . .
P(3) C(9) H(9) 115.925 no . . .
P(3) C(9) H(10) 116.139 no . . .
C(10) C(9) H(9) 100.518 no . . .
C(10) C(9) H(10) 100.508 no . . .
H(9) C(9) H(10) 106.884 no . . .
P(4) C(10) H(11) 116.879 no . . .
P(4) C(10) H(12) 117.016 no . . .
C(9) C(10) H(11) 102.143 no . . .
C(9) C(10) H(12) 101.992 no . . .
H(11) C(10) H(12) 106.861 no . . .
C(11) C(12) H(13) 118.701 no . . .
C(13) C(12) H(13) 118.699 no . . .
C(12) C(13) H(14) 120.578 no . . .
C(14) C(13) H(14) 120.835 no . . .
C(13) C(14) H(15) 119.283 no . . .
C(15) C(14) H(15) 119.995 no . . .
C(14) C(15) H(16) 119.724 no . . .
C(16) C(15) H(16) 120.234 no . . .
C(11) C(16) H(17) 119.455 no . . .
C(15) C(16) H(17) 119.298 no . . .
C(17) C(18) H(18) 118.756 no . . .
C(19) C(18) H(18) 118.464 no . . .
C(18) C(19) H(19) 119.608 no . . .
C(20) C(19) H(19) 119.595 no . . .
C(19) C(20) H(20) 121.419 no . . .
C(21) C(20) H(20) 120.914 no . . .
C(20) C(21) H(21) 119.934 no . . .
C(22) C(21) H(21) 119.059 no . . .
C(17) C(22) H(22) 119.050 no . . .
C(21) C(22) H(22) 119.191 no . . .
C(23) C(24) H(23) 120.957 no . . .
C(25) C(24) H(23) 120.765 no . . .
C(24) C(25) H(24) 118.827 no . . .
C(26) C(25) H(24) 119.094 no . . .
C(25) C(26) H(25) 119.769 no . . .
C(27) C(26) H(25) 120.149 no . . .
C(26) C(27) H(26) 121.035 no . . .
C(28) C(27) H(26) 120.889 no . . .
C(23) C(28) H(27) 118.487 no . . .
C(27) C(28) H(27) 118.821 no . . .
C(29) C(30) H(28) 121.579 no . . .
C(31) C(30) H(28) 121.425 no . . .
C(30) C(31) H(29) 118.435 no . . .
C(32) C(31) H(29) 118.465 no . . .
C(31) C(32) H(30) 120.066 no . . .
C(33) C(32) H(30) 120.162 no . . .
C(32) C(33) H(31) 119.835 no . . .
C(34) C(33) H(31) 119.793 no . . .
C(29) C(34) H(32) 120.307 no . . .
C(33) C(34) H(32) 120.388 no . . .
C(35) C(36) H(33) 119.023 no . . .
C(37) C(36) H(33) 119.134 no . . .
C(36) C(37) H(34) 119.743 no . . .
C(38) C(37) H(34) 120.036 no . . .
C(37) C(38) H(35) 120.405 no . . .
C(39) C(38) H(35) 120.277 no . . .
C(38) C(39) H(36) 120.091 no . . .
C(40) C(39) H(36) 119.872 no . . .
C(35) C(40) H(37) 119.529 no . . .
C(39) C(40) H(37) 119.172 no . . .
C(41) C(42) H(38) 119.229 no . . .
C(43) C(42) H(38) 119.421 no . . .
C(42) C(43) H(39) 119.882 no . . .
C(44) C(43) H(39) 120.154 no . . .
C(43) C(44) H(40) 119.722 no . . .
C(45) C(44) H(40) 119.627 no . . .
C(44) C(45) H(41) 120.338 no . . .
C(46) C(45) H(41) 119.914 no . . .
C(41) C(46) H(42) 119.649 no . . .
C(45) C(46) H(42) 119.644 no . . .
Mo(1) C(47) H(43) 119.669 no . . .
C(48) C(47) H(43) 126.798 no . . .
C(51) C(47) H(43) 126.868 no . . .
Mo(1) C(48) H(44) 120.361 no . . .
C(47) C(48) H(44) 126.302 no . . .
C(49) C(48) H(44) 126.320 no . . .
Mo(1) C(49) H(45) 123.412 no . . .
C(48) C(49) H(45) 124.470 no . . .
C(50) C(49) H(45) 124.850 no . . .
Mo(1) C(50) H(46) 124.459 no . . .
C(49) C(50) H(46) 127.027 no . . .
C(51) C(50) H(46) 126.909 no . . .
Mo(1) C(51) H(47) 117.729 no . . .
C(47) C(51) H(47) 125.035 no . . .
C(50) C(51) H(47) 125.456 no . . .
_database_code_depnum_ccdc_archive 'CCDC 921582'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data__[CpMoH(P4)RuCl2C6Me6]_3CH2Cl2
#TrackingRef '17166_web_deposit_cif_file_3_HidetakeSeino_1359006821.MoHRu.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C66 H72 Cl8 Mo P4 Ru'
_chemical_formula_moiety         'C66 H72 Cl8 Mo P4 Ru'
_chemical_formula_weight         1469.82
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.2260(18)
_cell_length_b                   14.313(3)
_cell_length_c                   20.433(4)
_cell_angle_alpha                86.969(6)
_cell_angle_beta                 80.372(5)
_cell_angle_gamma                67.421(5)
_cell_volume                     3254.7(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9188
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.88
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500.00
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_T_max  0.875

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            39606
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             15386
_reflns_number_gt                11963
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1175
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15386
_refine_ls_number_parameters     830
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 0.8000σ(Fo²) + 0.0800]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.020
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ru(1) Ru -0.01008(2) 0.54132(2) 0.289280(10) 0.01416(6) Uani 1.0 2 d . . .
Mo(1) Mo 0.47943(2) 0.00688(2) 0.256680(10) 0.01278(6) Uani 1.0 2 d . . .
Cl(1) Cl 0.11149(7) 0.50634(5) 0.37648(4) 0.02031(18) Uani 1.0 2 d . . .
Cl(2) Cl 0.17367(6) 0.50067(5) 0.21265(4) 0.02075(18) Uani 1.0 2 d . . .
Cl(3) Cl 0.36557(9) 0.08850(9) 0.48282(5) 0.0492(3) Uani 1.0 2 d . . .
Cl(4) Cl 0.20762(15) -0.02205(12) 0.49528(8) 0.0796(6) Uani 1.0 2 d . . .
Cl(5) Cl 0.2780(4) 0.5345(4) 0.0084(3) 0.0486(7) Uani 0.8000 2 d . . .
Cl(6) Cl 0.15602(19) 0.39695(18) 0.00802(10) 0.0525(6) Uani 0.8000 2 d . . .
Cl(7) Cl 0.2509(16) 0.5269(13) -0.0040(10) 0.063(4) Uani 0.2000 2 d . . .
Cl(8) Cl 0.2004(9) 0.3455(6) 0.0161(5) 0.053(3) Uani 0.2000 2 d . . .
Cl(9) Cl 0.3986(2) 0.63499(16) 0.26037(8) 0.0861(7) Uani 0.9000 2 d . . .
Cl(10) Cl 0.3706(7) 0.6401(10) 0.4059(4) 0.131(3) Uani 0.5000 2 d . . .
Cl(11) Cl 0.3394(12) 0.6836(14) 0.3898(7) 0.157(6) Uani 0.4000 2 d . . .
Cl(12) Cl 0.309(3) 0.7044(18) 0.3225(13) 0.116(7) Uiso 0.1000 2 d . . .
Cl(13) Cl 0.4133(15) 0.5168(14) 0.3738(9) 0.078(5) Uiso 0.1000 2 d . . .
P(1) P 0.33739(7) -0.01316(5) 0.19743(4) 0.01501(17) Uani 1.0 2 d . . .
P(2) P 0.52836(7) 0.06573(6) 0.15042(4) 0.01499(18) Uani 1.0 2 d . . .
P(3) P 0.42456(6) 0.18246(5) 0.27912(3) 0.01300(17) Uani 1.0 2 d . . .
P(4) P 0.02691(6) 0.36819(5) 0.28788(4) 0.01256(17) Uani 1.0 2 d . . .
C(1) C 0.3103(3) 0.0712(3) 0.12467(14) 0.0180(7) Uani 1.0 2 d . . .
C(2) C 0.4336(3) 0.0636(3) 0.08847(14) 0.0183(8) Uani 1.0 2 d . . .
C(3) C 0.5141(3) 0.1985(3) 0.14743(15) 0.0174(7) Uani 1.0 2 d . . .
C(4) C 0.5487(3) 0.2455(3) 0.09017(15) 0.0228(8) Uani 1.0 2 d . . .
C(5) C 0.5370(3) 0.3452(3) 0.09400(17) 0.0260(9) Uani 1.0 2 d . . .
C(6) C 0.4904(3) 0.3991(3) 0.15341(17) 0.0255(9) Uani 1.0 2 d . . .
C(7) C 0.4555(3) 0.3526(3) 0.20992(16) 0.0206(8) Uani 1.0 2 d . . .
C(8) C 0.4675(3) 0.2517(2) 0.20711(14) 0.0164(7) Uani 1.0 2 d . . .
C(9) C 0.2688(3) 0.2706(2) 0.30753(14) 0.0143(7) Uani 1.0 2 d . . .
C(10) C 0.1813(3) 0.2763(2) 0.26086(14) 0.0138(7) Uani 1.0 2 d . . .
C(11) C 0.1865(3) 0.0018(3) 0.23985(15) 0.0175(7) Uani 1.0 2 d . . .
C(12) C 0.0810(3) 0.0507(3) 0.21383(16) 0.0199(8) Uani 1.0 2 d . . .
C(13) C -0.0280(3) 0.0497(3) 0.24739(17) 0.0239(8) Uani 1.0 2 d . . .
C(14) C -0.0323(3) -0.0005(3) 0.30736(17) 0.0244(8) Uani 1.0 2 d . . .
C(15) C 0.0722(3) -0.0486(3) 0.33423(16) 0.0231(8) Uani 1.0 2 d . . .
C(16) C 0.1805(3) -0.0471(3) 0.30088(15) 0.0217(8) Uani 1.0 2 d . . .
C(17) C 0.3741(3) -0.1356(3) 0.15393(15) 0.0194(8) Uani 1.0 2 d . . .
C(18) C 0.4931(3) -0.1967(3) 0.13256(15) 0.0230(8) Uani 1.0 2 d . . .
C(19) C 0.5241(4) -0.2877(3) 0.09904(16) 0.0295(9) Uani 1.0 2 d . . .
C(20) C 0.4359(4) -0.3191(3) 0.08682(17) 0.0316(10) Uani 1.0 2 d . . .
C(21) C 0.3167(4) -0.2592(4) 0.1064(2) 0.0430(12) Uani 1.0 2 d . . .
C(22) C 0.2860(4) -0.1684(3) 0.14049(19) 0.0346(10) Uani 1.0 2 d . . .
C(23) C 0.6828(3) 0.0048(3) 0.10489(14) 0.0185(7) Uani 1.0 2 d . . .
C(24) C 0.7718(3) 0.0345(3) 0.11998(16) 0.0258(9) Uani 1.0 2 d . . .
C(25) C 0.8905(3) -0.0124(3) 0.09063(18) 0.0306(9) Uani 1.0 2 d . . .
C(26) C 0.9235(3) -0.0909(3) 0.04469(17) 0.0302(9) Uani 1.0 2 d . . .
C(27) C 0.8364(3) -0.1214(3) 0.02959(16) 0.0290(9) Uani 1.0 2 d . . .
C(28) C 0.7172(3) -0.0746(3) 0.05947(15) 0.0239(8) Uani 1.0 2 d . . .
C(29) C 0.4986(3) 0.2190(3) 0.34002(15) 0.0195(8) Uani 1.0 2 d . . .
C(30) C 0.4374(4) 0.2857(4) 0.39379(19) 0.0397(11) Uani 1.0 2 d . . .
C(31) C 0.5008(4) 0.3123(4) 0.4350(2) 0.0536(13) Uani 1.0 2 d . . .
C(32) C 0.6253(4) 0.2725(4) 0.42441(19) 0.0400(11) Uani 1.0 2 d . . .
C(33) C 0.6861(3) 0.2072(3) 0.37168(17) 0.0253(9) Uani 1.0 2 d . . .
C(34) C 0.6236(3) 0.1821(3) 0.32955(15) 0.0195(8) Uani 1.0 2 d . . .
C(35) C -0.0181(3) 0.3150(2) 0.36588(14) 0.0144(7) Uani 1.0 2 d . . .
C(36) C -0.0652(3) 0.3756(3) 0.42322(15) 0.0198(8) Uani 1.0 2 d . . .
C(37) C -0.1015(3) 0.3362(3) 0.48290(15) 0.0242(8) Uani 1.0 2 d . . .
C(38) C -0.0899(3) 0.2362(3) 0.48600(15) 0.0222(8) Uani 1.0 2 d . . .
C(39) C -0.0418(3) 0.1747(3) 0.42961(15) 0.0208(8) Uani 1.0 2 d . . .
C(40) C -0.0054(3) 0.2134(3) 0.37003(15) 0.0180(7) Uani 1.0 2 d . . .
C(41) C -0.0492(3) 0.3345(2) 0.22846(14) 0.0160(7) Uani 1.0 2 d . . .
C(42) C -0.0060(3) 0.3364(3) 0.16108(15) 0.0200(8) Uani 1.0 2 d . . .
C(43) C -0.0627(3) 0.3156(3) 0.11330(16) 0.0259(9) Uani 1.0 2 d . . .
C(44) C -0.1643(3) 0.2929(3) 0.13250(17) 0.0279(9) Uani 1.0 2 d . . .
C(45) C -0.2089(3) 0.2922(3) 0.19935(17) 0.0270(9) Uani 1.0 2 d . . .
C(46) C -0.1513(3) 0.3118(3) 0.24745(15) 0.0196(8) Uani 1.0 2 d . . .
C(47) C 0.5584(3) -0.1644(3) 0.28691(16) 0.0240(8) Uani 1.0 2 d . . .
C(48) C 0.5277(4) -0.1067(3) 0.34589(16) 0.0268(9) Uani 1.0 2 d . . .
C(49) C 0.5978(3) -0.0461(3) 0.34077(15) 0.0233(8) Uani 1.0 2 d . . .
C(50) C 0.6731(3) -0.0678(3) 0.27799(16) 0.0233(8) Uani 1.0 2 d . . .
C(51) C 0.6482(3) -0.1408(3) 0.24464(16) 0.0228(8) Uani 1.0 2 d . . .
C(52) C -0.0632(3) 0.7051(2) 0.25700(16) 0.0224(8) Uani 1.0 2 d . . .
C(53) C -0.0949(3) 0.7040(3) 0.32638(16) 0.0228(8) Uani 1.0 2 d . . .
C(54) C -0.1662(3) 0.6472(3) 0.35594(17) 0.0249(8) Uani 1.0 2 d . . .
C(55) C -0.2096(3) 0.5977(3) 0.31400(19) 0.0275(9) Uani 1.0 2 d . . .
C(56) C -0.1798(3) 0.6010(3) 0.24328(18) 0.0270(9) Uani 1.0 2 d . . .
C(57) C -0.0996(3) 0.6474(3) 0.21570(16) 0.0236(8) Uani 1.0 2 d . . .
C(58) C 0.0139(4) 0.7608(3) 0.22459(18) 0.0325(10) Uani 1.0 2 d . . .
C(59) C -0.0536(4) 0.7588(3) 0.37103(18) 0.0321(10) Uani 1.0 2 d . . .
C(60) C -0.1997(4) 0.6495(3) 0.43021(18) 0.0381(10) Uani 1.0 2 d . . .
C(61) C -0.2966(3) 0.5485(3) 0.3437(3) 0.0395(11) Uani 1.0 2 d . . .
C(62) C -0.2411(4) 0.5634(3) 0.1988(3) 0.0387(11) Uani 1.0 2 d . . .
C(63) C -0.0594(4) 0.6441(3) 0.14104(17) 0.0348(10) Uani 1.0 2 d . . .
C(64) C 0.2412(4) 0.0780(3) 0.45666(19) 0.0372(11) Uani 1.0 2 d . . .
C(65) C 0.2549(4) 0.4289(3) 0.04750(18) 0.0324(10) Uani 1.0 2 d . . .
C(66) C 0.3706(7) 0.5773(6) 0.3332(4) 0.081(3) Uani 0.9000 2 d . . .
C(67) C 0.297(4) 0.587(3) 0.329(3) 0.056(13) Uiso 0.1000 2 d . . .
H(1) H 0.2705 0.0495 0.0962 0.0213 Uiso 1.0 2 calc R . .
H(2) H 0.2628 0.1389 0.1388 0.0214 Uiso 1.0 2 calc R . .
H(3) H 0.4244 0.1193 0.0595 0.0222 Uiso 1.0 2 calc R . .
H(4) H 0.4710 0.0022 0.0635 0.0223 Uiso 1.0 2 calc R . .
H(5) H 0.5798 0.2092 0.0492 0.0264 Uiso 1.0 2 calc R . .
H(6) H 0.5612 0.3771 0.0555 0.0315 Uiso 1.0 2 calc R . .
H(7) H 0.4825 0.4676 0.1555 0.0310 Uiso 1.0 2 calc R . .
H(8) H 0.4230 0.3896 0.2506 0.0236 Uiso 1.0 2 calc R . .
H(9) H 0.2415 0.2491 0.3497 0.0162 Uiso 1.0 2 calc R . .
H(10) H 0.2690 0.3363 0.3117 0.0161 Uiso 1.0 2 calc R . .
H(11) H 0.1787 0.2111 0.2580 0.0163 Uiso 1.0 2 calc R . .
H(12) H 0.2102 0.2952 0.2183 0.0162 Uiso 1.0 2 calc R . .
H(13) H 0.0830 0.0850 0.1728 0.0241 Uiso 1.0 2 calc R . .
H(14) H -0.0995 0.0836 0.2292 0.0280 Uiso 1.0 2 calc R . .
H(15) H -0.1063 -0.0019 0.3298 0.0293 Uiso 1.0 2 calc R . .
H(16) H 0.0698 -0.0825 0.3754 0.0286 Uiso 1.0 2 calc R . .
H(17) H 0.2516 -0.0798 0.3197 0.0260 Uiso 1.0 2 calc R . .
H(18) H 0.5547 -0.1761 0.1409 0.0269 Uiso 1.0 2 calc R . .
H(19) H 0.6062 -0.3281 0.0845 0.0306 Uiso 1.0 2 calc R . .
H(20) H 0.4573 -0.3822 0.0650 0.0361 Uiso 1.0 2 calc R . .
H(21) H 0.2557 -0.2796 0.0968 0.0535 Uiso 1.0 2 calc R . .
H(22) H 0.2038 -0.1280 0.1547 0.0410 Uiso 1.0 2 calc R . .
H(23) H 0.7507 0.0881 0.1511 0.0298 Uiso 1.0 2 calc R . .
H(24) H 0.9497 0.0089 0.1020 0.0359 Uiso 1.0 2 calc R . .
H(25) H 1.0047 -0.1227 0.0241 0.0318 Uiso 1.0 2 calc R . .
H(26) H 0.8579 -0.1749 -0.0015 0.0310 Uiso 1.0 2 calc R . .
H(27) H 0.6586 -0.0970 0.0487 0.0276 Uiso 1.0 2 calc R . .
H(28) H 0.3522 0.3123 0.4024 0.0455 Uiso 1.0 2 calc R . .
H(29) H 0.4583 0.3592 0.4704 0.0617 Uiso 1.0 2 calc R . .
H(30) H 0.6681 0.2899 0.4533 0.0497 Uiso 1.0 2 calc R . .
H(31) H 0.7713 0.1790 0.3641 0.0307 Uiso 1.0 2 calc R . .
H(32) H 0.6670 0.1386 0.2925 0.0231 Uiso 1.0 2 calc R . .
H(33) H -0.0724 0.4442 0.4214 0.0233 Uiso 1.0 2 calc R . .
H(34) H -0.1341 0.3781 0.5215 0.0283 Uiso 1.0 2 calc R . .
H(35) H -0.1150 0.2095 0.5267 0.0275 Uiso 1.0 2 calc R . .
H(36) H -0.0338 0.1060 0.4319 0.0260 Uiso 1.0 2 calc R . .
H(37) H 0.0285 0.1708 0.3318 0.0210 Uiso 1.0 2 calc R . .
H(38) H 0.0631 0.3522 0.1475 0.0244 Uiso 1.0 2 calc R . .
H(39) H -0.0320 0.3169 0.0675 0.0315 Uiso 1.0 2 calc R . .
H(40) H -0.2028 0.2780 0.1000 0.0361 Uiso 1.0 2 calc R . .
H(41) H -0.2793 0.2784 0.2127 0.0341 Uiso 1.0 2 calc R . .
H(42) H -0.1817 0.3096 0.2932 0.0238 Uiso 1.0 2 calc R . .
H(43) H 0.5247 -0.2108 0.2773 0.0285 Uiso 1.0 2 calc R . .
H(44) H 0.4698 -0.1080 0.3829 0.0305 Uiso 1.0 2 calc R . .
H(45) H 0.5948 0.0002 0.3733 0.0262 Uiso 1.0 2 calc R . .
H(46) H 0.7302 -0.0389 0.2612 0.0267 Uiso 1.0 2 calc R . .
H(47) H 0.6854 -0.1686 0.2016 0.0242 Uiso 1.0 2 calc R . .
H(48) H 0.3540 0.0450 0.3020 0.0350 Uiso 1.0 2 d . . .
H(49) H 0.0782 0.7172 0.1938 0.0396 Uiso 1.0 2 calc R . .
H(50) H 0.0453 0.7831 0.2575 0.0398 Uiso 1.0 2 calc R . .
H(51) H -0.0337 0.8177 0.2019 0.0399 Uiso 1.0 2 calc R . .
H(52) H 0.0129 0.7718 0.3475 0.0386 Uiso 1.0 2 calc R . .
H(53) H -0.1171 0.8210 0.3854 0.0386 Uiso 1.0 2 calc R . .
H(54) H -0.0303 0.7184 0.4085 0.0386 Uiso 1.0 2 calc R . .
H(55) H -0.2421 0.6063 0.4428 0.0395 Uiso 1.0 2 calc R . .
H(56) H -0.1290 0.6270 0.4500 0.0394 Uiso 1.0 2 calc R . .
H(57) H -0.2491 0.7167 0.4448 0.0396 Uiso 1.0 2 calc R . .
H(58) H -0.2750 0.5172 0.3843 0.0455 Uiso 1.0 2 calc R . .
H(59) H -0.3756 0.5987 0.3517 0.0456 Uiso 1.0 2 calc R . .
H(60) H -0.2938 0.4989 0.3136 0.0456 Uiso 1.0 2 calc R . .
H(61) H -0.2427 0.5001 0.2144 0.0466 Uiso 1.0 2 calc R . .
H(62) H -0.3209 0.6109 0.1993 0.0464 Uiso 1.0 2 calc R . .
H(63) H -0.1986 0.5554 0.1548 0.0466 Uiso 1.0 2 calc R . .
H(64) H 0.0049 0.6669 0.1313 0.0398 Uiso 1.0 2 calc R . .
H(65) H -0.0334 0.5767 0.1251 0.0394 Uiso 1.0 2 calc R . .
H(66) H -0.1246 0.6867 0.1201 0.0396 Uiso 1.0 2 calc R . .
H(67) H 0.1736 0.1393 0.4671 0.0434 Uiso 1.0 2 calc R . .
H(68) H 0.2579 0.0669 0.4100 0.0432 Uiso 1.0 2 calc R . .
H(69) H 0.3295 0.3730 0.0447 0.0422 Uiso 0.8000 2 calc R . .
H(70) H 0.2213 0.4450 0.0928 0.0423 Uiso 0.8000 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru(1) Cl(1) 2.4196(10) yes . .
Ru(1) Cl(2) 2.3985(8) yes . .
Ru(1) P(4) 2.3427(9) yes . .
Ru(1) C(52) 2.272(3) yes . .
Ru(1) C(53) 2.267(3) yes . .
Ru(1) C(54) 2.219(3) yes . .
Ru(1) C(55) 2.231(4) yes . .
Ru(1) C(56) 2.264(4) yes . .
Ru(1) C(57) 2.190(3) yes . .
Mo(1) P(1) 2.3846(11) yes . .
Mo(1) P(2) 2.3538(9) yes . .
Mo(1) P(3) 2.3875(9) yes . .
Mo(1) C(47) 2.355(3) yes . .
Mo(1) C(48) 2.371(4) yes . .
Mo(1) C(49) 2.340(4) yes . .
Mo(1) C(50) 2.301(4) yes . .
Mo(1) C(51) 2.307(3) yes . .
Cl(3) C(64) 1.754(5) yes . .
Cl(4) C(64) 1.751(5) yes . .
Cl(5) C(65) 1.769(7) yes . .
Cl(6) C(65) 1.763(6) yes . .
Cl(7) C(65) 1.699(19) yes . .
Cl(8) C(65) 1.765(12) yes . .
Cl(9) C(66) 1.711(8) yes . .
Cl(10) C(66) 1.776(14) yes . .
Cl(11) C(66) 1.84(2) yes . .
Cl(12) C(67) 1.74(5) yes . .
Cl(13) C(67) 1.76(5) yes . .
P(1) C(1) 1.856(3) yes . .
P(1) C(11) 1.839(4) yes . .
P(1) C(17) 1.868(4) yes . .
P(2) C(2) 1.862(4) yes . .
P(2) C(3) 1.839(4) yes . .
P(2) C(23) 1.851(3) yes . .
P(3) C(8) 1.847(3) yes . .
P(3) C(9) 1.848(3) yes . .
P(3) C(29) 1.857(4) yes . .
P(4) C(10) 1.849(3) yes . .
P(4) C(35) 1.823(3) yes . .
P(4) C(41) 1.833(4) yes . .
C(1) C(2) 1.530(5) yes . .
C(3) C(4) 1.404(5) yes . .
C(3) C(8) 1.388(4) yes . .
C(4) C(5) 1.383(6) yes . .
C(5) C(6) 1.387(5) yes . .
C(6) C(7) 1.389(5) yes . .
C(7) C(8) 1.397(5) yes . .
C(9) C(10) 1.525(5) yes . .
C(11) C(12) 1.391(5) yes . .
C(11) C(16) 1.402(5) yes . .
C(12) C(13) 1.397(5) yes . .
C(13) C(14) 1.391(5) yes . .
C(14) C(15) 1.388(5) yes . .
C(15) C(16) 1.392(5) yes . .
C(17) C(18) 1.388(4) yes . .
C(17) C(22) 1.398(7) yes . .
C(18) C(19) 1.391(5) yes . .
C(19) C(20) 1.380(7) yes . .
C(20) C(21) 1.379(5) yes . .
C(21) C(22) 1.396(6) yes . .
C(23) C(24) 1.393(6) yes . .
C(23) C(28) 1.394(5) yes . .
C(24) C(25) 1.386(5) yes . .
C(25) C(26) 1.394(6) yes . .
C(26) C(27) 1.378(7) yes . .
C(27) C(28) 1.394(5) yes . .
C(29) C(30) 1.402(5) yes . .
C(29) C(34) 1.394(5) yes . .
C(30) C(31) 1.390(8) yes . .
C(31) C(32) 1.388(6) yes . .
C(32) C(33) 1.376(5) yes . .
C(33) C(34) 1.385(6) yes . .
C(35) C(36) 1.399(4) yes . .
C(35) C(40) 1.401(5) yes . .
C(36) C(37) 1.393(5) yes . .
C(37) C(38) 1.382(6) yes . .
C(38) C(39) 1.390(5) yes . .
C(39) C(40) 1.387(5) yes . .
C(41) C(42) 1.393(4) yes . .
C(41) C(46) 1.396(5) yes . .
C(42) C(43) 1.393(6) yes . .
C(43) C(44) 1.392(6) yes . .
C(44) C(45) 1.384(5) yes . .
C(45) C(46) 1.397(6) yes . .
C(47) C(48) 1.411(5) yes . .
C(47) C(51) 1.415(5) yes . .
C(48) C(49) 1.423(6) yes . .
C(49) C(50) 1.420(5) yes . .
C(50) C(51) 1.427(6) yes . .
C(52) C(53) 1.407(5) yes . .
C(52) C(57) 1.440(6) yes . .
C(52) C(58) 1.509(6) yes . .
C(53) C(54) 1.449(6) yes . .
C(53) C(59) 1.496(6) yes . .
C(54) C(55) 1.423(6) yes . .
C(54) C(60) 1.503(5) yes . .
C(55) C(56) 1.433(6) yes . .
C(55) C(61) 1.520(6) yes . .
C(56) C(57) 1.413(6) yes . .
C(56) C(62) 1.506(7) yes . .
C(57) C(63) 1.520(5) yes . .
Mo(1) H(48) 1.5629(3) no . .
C(1) H(1) 0.950 no . .
C(1) H(2) 0.950 no . .
C(2) H(3) 0.950 no . .
C(2) H(4) 0.950 no . .
C(4) H(5) 0.950 no . .
C(5) H(6) 0.950 no . .
C(6) H(7) 0.950 no . .
C(7) H(8) 0.950 no . .
C(9) H(9) 0.950 no . .
C(9) H(10) 0.950 no . .
C(10) H(11) 0.950 no . .
C(10) H(12) 0.950 no . .
C(12) H(13) 0.950 no . .
C(13) H(14) 0.950 no . .
C(14) H(15) 0.950 no . .
C(15) H(16) 0.950 no . .
C(16) H(17) 0.950 no . .
C(18) H(18) 0.950 no . .
C(19) H(19) 0.950 no . .
C(20) H(20) 0.950 no . .
C(21) H(21) 0.950 no . .
C(22) H(22) 0.950 no . .
C(24) H(23) 0.950 no . .
C(25) H(24) 0.950 no . .
C(26) H(25) 0.950 no . .
C(27) H(26) 0.950 no . .
C(28) H(27) 0.950 no . .
C(30) H(28) 0.950 no . .
C(31) H(29) 0.950 no . .
C(32) H(30) 0.950 no . .
C(33) H(31) 0.950 no . .
C(34) H(32) 0.950 no . .
C(36) H(33) 0.950 no . .
C(37) H(34) 0.950 no . .
C(38) H(35) 0.950 no . .
C(39) H(36) 0.950 no . .
C(40) H(37) 0.950 no . .
C(42) H(38) 0.950 no . .
C(43) H(39) 0.950 no . .
C(44) H(40) 0.950 no . .
C(45) H(41) 0.950 no . .
C(46) H(42) 0.950 no . .
C(47) H(43) 0.950 no . .
C(48) H(44) 0.950 no . .
C(49) H(45) 0.950 no . .
C(50) H(46) 0.950 no . .
C(51) H(47) 0.950 no . .
C(58) H(49) 0.950 no . .
C(58) H(50) 0.950 no . .
C(58) H(51) 0.950 no . .
C(59) H(52) 0.950 no . .
C(59) H(53) 0.950 no . .
C(59) H(54) 0.950 no . .
C(60) H(55) 0.950 no . .
C(60) H(56) 0.950 no . .
C(60) H(57) 0.950 no . .
C(61) H(58) 0.950 no . .
C(61) H(59) 0.950 no . .
C(61) H(60) 0.950 no . .
C(62) H(61) 0.950 no . .
C(62) H(62) 0.950 no . .
C(62) H(63) 0.950 no . .
C(63) H(64) 0.950 no . .
C(63) H(65) 0.950 no . .
C(63) H(66) 0.950 no . .
C(64) H(67) 0.950 no . .
C(64) H(68) 0.950 no . .
C(65) H(69) 0.950 no . .
C(65) H(70) 0.950 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(1) Ru(1) Cl(2) 86.61(3) yes . . .
Cl(1) Ru(1) P(4) 87.41(3) yes . . .
Cl(1) Ru(1) C(52) 111.00(10) yes . . .
Cl(1) Ru(1) C(53) 87.39(9) yes . . .
Cl(1) Ru(1) C(54) 90.65(10) yes . . .
Cl(1) Ru(1) C(55) 120.50(11) yes . . .
Cl(1) Ru(1) C(56) 157.12(9) yes . . .
Cl(1) Ru(1) C(57) 148.23(11) yes . . .
Cl(2) Ru(1) P(4) 86.52(3) yes . . .
Cl(2) Ru(1) C(52) 88.68(8) yes . . .
Cl(2) Ru(1) C(53) 114.93(9) yes . . .
Cl(2) Ru(1) C(54) 152.59(10) yes . . .
Cl(2) Ru(1) C(55) 152.67(11) yes . . .
Cl(2) Ru(1) C(56) 115.51(9) yes . . .
Cl(2) Ru(1) C(57) 87.72(9) yes . . .
P(4) Ru(1) C(52) 160.66(10) yes . . .
P(4) Ru(1) C(53) 157.56(9) yes . . .
P(4) Ru(1) C(54) 120.63(10) yes . . .
P(4) Ru(1) C(55) 97.39(10) yes . . .
P(4) Ru(1) C(56) 99.18(10) yes . . .
P(4) Ru(1) C(57) 123.39(10) yes . . .
C(52) Ru(1) C(53) 36.11(12) yes . . .
C(52) Ru(1) C(54) 66.91(12) yes . . .
C(52) Ru(1) C(55) 78.70(13) yes . . .
C(52) Ru(1) C(56) 66.22(14) yes . . .
C(52) Ru(1) C(57) 37.59(14) yes . . .
C(53) Ru(1) C(54) 37.66(13) yes . . .
C(53) Ru(1) C(55) 66.87(14) yes . . .
C(53) Ru(1) C(56) 78.16(13) yes . . .
C(53) Ru(1) C(57) 66.93(12) yes . . .
C(54) Ru(1) C(55) 37.30(15) yes . . .
C(54) Ru(1) C(56) 67.09(13) yes . . .
C(54) Ru(1) C(57) 80.38(12) yes . . .
C(55) Ru(1) C(56) 37.17(14) yes . . .
C(55) Ru(1) C(57) 67.49(13) yes . . .
C(56) Ru(1) C(57) 36.95(14) yes . . .
P(1) Mo(1) P(2) 77.56(4) yes . . .
P(1) Mo(1) P(3) 109.26(3) yes . . .
P(1) Mo(1) C(47) 94.30(10) yes . . .
P(1) Mo(1) C(48) 114.22(11) yes . . .
P(1) Mo(1) C(49) 149.34(10) yes . . .
P(1) Mo(1) C(50) 143.76(9) yes . . .
P(1) Mo(1) C(51) 108.06(10) yes . . .
P(2) Mo(1) P(3) 78.70(3) yes . . .
P(2) Mo(1) C(47) 123.50(8) yes . . .
P(2) Mo(1) C(48) 151.83(8) yes . . .
P(2) Mo(1) C(49) 128.13(9) yes . . .
P(2) Mo(1) C(50) 96.19(9) yes . . .
P(2) Mo(1) C(51) 93.92(9) yes . . .
P(3) Mo(1) C(47) 151.37(9) yes . . .
P(3) Mo(1) C(48) 117.49(9) yes . . .
P(3) Mo(1) C(49) 93.80(9) yes . . .
P(3) Mo(1) C(50) 104.25(10) yes . . .
P(3) Mo(1) C(51) 139.22(10) yes . . .
C(47) Mo(1) C(48) 34.75(12) yes . . .
C(47) Mo(1) C(49) 58.78(13) yes . . .
C(47) Mo(1) C(50) 59.17(14) yes . . .
C(47) Mo(1) C(51) 35.33(12) yes . . .
C(48) Mo(1) C(49) 35.17(15) yes . . .
C(48) Mo(1) C(50) 58.70(13) yes . . .
C(48) Mo(1) C(51) 58.48(11) yes . . .
C(49) Mo(1) C(50) 35.64(11) yes . . .
C(49) Mo(1) C(51) 59.44(12) yes . . .
C(50) Mo(1) C(51) 36.07(14) yes . . .
Mo(1) P(1) C(1) 112.66(13) yes . . .
Mo(1) P(1) C(11) 120.84(12) yes . . .
Mo(1) P(1) C(17) 119.77(11) yes . . .
C(1) P(1) C(11) 104.46(14) yes . . .
C(1) P(1) C(17) 98.16(14) yes . . .
C(11) P(1) C(17) 97.46(16) yes . . .
Mo(1) P(2) C(2) 115.53(11) yes . . .
Mo(1) P(2) C(3) 115.23(10) yes . . .
Mo(1) P(2) C(23) 118.89(10) yes . . .
C(2) P(2) C(3) 101.80(15) yes . . .
C(2) P(2) C(23) 103.04(14) yes . . .
C(3) P(2) C(23) 99.75(15) yes . . .
Mo(1) P(3) C(8) 113.38(10) yes . . .
Mo(1) P(3) C(9) 123.67(12) yes . . .
Mo(1) P(3) C(29) 118.61(10) yes . . .
C(8) P(3) C(9) 100.52(12) yes . . .
C(8) P(3) C(29) 97.98(16) yes . . .
C(9) P(3) C(29) 98.30(14) yes . . .
Ru(1) P(4) C(10) 119.44(11) yes . . .
Ru(1) P(4) C(35) 116.41(10) yes . . .
Ru(1) P(4) C(41) 113.10(10) yes . . .
C(10) P(4) C(35) 102.42(12) yes . . .
C(10) P(4) C(41) 98.99(13) yes . . .
C(35) P(4) C(41) 104.02(16) yes . . .
P(1) C(1) C(2) 106.55(19) yes . . .
P(2) C(2) C(1) 109.3(2) yes . . .
P(2) C(3) C(4) 124.2(3) yes . . .
P(2) C(3) C(8) 115.5(3) yes . . .
C(4) C(3) C(8) 120.3(3) yes . . .
C(3) C(4) C(5) 119.3(3) yes . . .
C(4) C(5) C(6) 120.8(4) yes . . .
C(5) C(6) C(7) 119.8(4) yes . . .
C(6) C(7) C(8) 120.2(3) yes . . .
P(3) C(8) C(3) 116.6(3) yes . . .
P(3) C(8) C(7) 123.8(3) yes . . .
C(3) C(8) C(7) 119.5(3) yes . . .
P(3) C(9) C(10) 114.02(19) yes . . .
P(4) C(10) C(9) 113.81(19) yes . . .
P(1) C(11) C(12) 125.1(3) yes . . .
P(1) C(11) C(16) 116.3(3) yes . . .
C(12) C(11) C(16) 118.4(3) yes . . .
C(11) C(12) C(13) 120.6(3) yes . . .
C(12) C(13) C(14) 120.3(3) yes . . .
C(13) C(14) C(15) 119.6(4) yes . . .
C(14) C(15) C(16) 120.0(3) yes . . .
C(11) C(16) C(15) 121.1(3) yes . . .
P(1) C(17) C(18) 119.5(3) yes . . .
P(1) C(17) C(22) 122.8(3) yes . . .
C(18) C(17) C(22) 117.7(3) yes . . .
C(17) C(18) C(19) 121.3(4) yes . . .
C(18) C(19) C(20) 120.1(3) yes . . .
C(19) C(20) C(21) 119.9(4) yes . . .
C(20) C(21) C(22) 119.7(5) yes . . .
C(17) C(22) C(21) 121.2(4) yes . . .
P(2) C(23) C(24) 118.6(3) yes . . .
P(2) C(23) C(28) 123.5(3) yes . . .
C(24) C(23) C(28) 117.8(3) yes . . .
C(23) C(24) C(25) 121.4(4) yes . . .
C(24) C(25) C(26) 120.3(4) yes . . .
C(25) C(26) C(27) 118.9(3) yes . . .
C(26) C(27) C(28) 120.8(4) yes . . .
C(23) C(28) C(27) 120.9(4) yes . . .
P(3) C(29) C(30) 124.5(3) yes . . .
P(3) C(29) C(34) 117.8(3) yes . . .
C(30) C(29) C(34) 117.6(4) yes . . .
C(29) C(30) C(31) 120.4(4) yes . . .
C(30) C(31) C(32) 120.9(4) yes . . .
C(31) C(32) C(33) 119.1(5) yes . . .
C(32) C(33) C(34) 120.3(4) yes . . .
C(29) C(34) C(33) 121.7(3) yes . . .
P(4) C(35) C(36) 119.9(3) yes . . .
P(4) C(35) C(40) 121.3(2) yes . . .
C(36) C(35) C(40) 118.8(3) yes . . .
C(35) C(36) C(37) 120.4(3) yes . . .
C(36) C(37) C(38) 120.1(3) yes . . .
C(37) C(38) C(39) 120.1(3) yes . . .
C(38) C(39) C(40) 120.1(4) yes . . .
C(35) C(40) C(39) 120.4(3) yes . . .
P(4) C(41) C(42) 118.0(3) yes . . .
P(4) C(41) C(46) 123.1(3) yes . . .
C(42) C(41) C(46) 118.8(4) yes . . .
C(41) C(42) C(43) 120.9(4) yes . . .
C(42) C(43) C(44) 120.1(3) yes . . .
C(43) C(44) C(45) 119.4(4) yes . . .
C(44) C(45) C(46) 120.7(4) yes . . .
C(41) C(46) C(45) 120.2(3) yes . . .
Mo(1) C(47) C(48) 73.27(18) yes . . .
Mo(1) C(47) C(51) 70.50(17) yes . . .
C(48) C(47) C(51) 107.9(4) yes . . .
Mo(1) C(48) C(47) 71.98(18) yes . . .
Mo(1) C(48) C(49) 71.20(19) yes . . .
C(47) C(48) C(49) 108.7(3) yes . . .
Mo(1) C(49) C(48) 73.6(2) yes . . .
Mo(1) C(49) C(50) 70.69(19) yes . . .
C(48) C(49) C(50) 107.3(3) yes . . .
Mo(1) C(50) C(49) 73.68(19) yes . . .
Mo(1) C(50) C(51) 72.21(19) yes . . .
C(49) C(50) C(51) 108.0(4) yes . . .
Mo(1) C(51) C(47) 74.17(16) yes . . .
Mo(1) C(51) C(50) 71.72(16) yes . . .
C(47) C(51) C(50) 108.0(3) yes . . .
Ru(1) C(52) C(53) 71.76(18) yes . . .
Ru(1) C(52) C(57) 68.12(17) yes . . .
Ru(1) C(52) C(58) 130.0(2) yes . . .
C(53) C(52) C(57) 119.5(4) yes . . .
C(53) C(52) C(58) 121.7(4) yes . . .
C(57) C(52) C(58) 118.7(3) yes . . .
Ru(1) C(53) C(52) 72.13(17) yes . . .
Ru(1) C(53) C(54) 69.37(17) yes . . .
Ru(1) C(53) C(59) 130.1(3) yes . . .
C(52) C(53) C(54) 120.2(4) yes . . .
C(52) C(53) C(59) 121.0(4) yes . . .
C(54) C(53) C(59) 118.7(3) yes . . .
Ru(1) C(54) C(53) 72.97(16) yes . . .
Ru(1) C(54) C(55) 71.80(17) yes . . .
Ru(1) C(54) C(60) 130.8(3) yes . . .
C(53) C(54) C(55) 119.3(3) yes . . .
C(53) C(54) C(60) 118.4(4) yes . . .
C(55) C(54) C(60) 122.1(4) yes . . .
Ru(1) C(55) C(54) 70.90(19) yes . . .
Ru(1) C(55) C(56) 72.68(19) yes . . .
Ru(1) C(55) C(61) 133.5(2) yes . . .
C(54) C(55) C(56) 120.3(4) yes . . .
C(54) C(55) C(61) 120.1(4) yes . . .
C(56) C(55) C(61) 119.3(4) yes . . .
Ru(1) C(56) C(55) 70.2(2) yes . . .
Ru(1) C(56) C(57) 68.7(2) yes . . .
Ru(1) C(56) C(62) 138.5(3) yes . . .
C(55) C(56) C(57) 119.3(4) yes . . .
C(55) C(56) C(62) 120.3(4) yes . . .
C(57) C(56) C(62) 120.2(4) yes . . .
Ru(1) C(57) C(52) 74.29(19) yes . . .
Ru(1) C(57) C(56) 74.38(19) yes . . .
Ru(1) C(57) C(63) 127.5(2) yes . . .
C(52) C(57) C(56) 120.6(3) yes . . .
C(52) C(57) C(63) 119.4(4) yes . . .
C(56) C(57) C(63) 119.8(4) yes . . .
Cl(3) C(64) Cl(4) 111.9(3) yes . . .
Cl(5) C(65) Cl(6) 109.9(3) yes . . .
Cl(7) C(65) Cl(8) 112.8(9) yes . . .
Cl(9) C(66) Cl(10) 114.7(7) yes . . .
Cl(9) C(66) Cl(11) 97.8(7) yes . . .
Cl(12) C(67) Cl(13) 102(3) yes . . .
P(1) Mo(1) H(48) 71.49(3) no . . .
P(2) Mo(1) H(48) 126.94(3) no . . .
P(3) Mo(1) H(48) 72.55(2) no . . .
C(47) Mo(1) H(48) 101.15(8) no . . .
C(48) Mo(1) H(48) 81.10(8) no . . .
C(49) Mo(1) H(48) 97.80(8) no . . .
C(50) Mo(1) H(48) 133.41(8) no . . .
C(51) Mo(1) H(48) 136.08(9) no . . .
P(1) C(1) H(1) 110.155 no . . .
P(1) C(1) H(2) 110.261 no . . .
C(2) C(1) H(1) 110.120 no . . .
C(2) C(1) H(2) 110.261 no . . .
H(1) C(1) H(2) 109.457 no . . .
P(2) C(2) H(3) 109.489 no . . .
P(2) C(2) H(4) 109.480 no . . .
C(1) C(2) H(3) 109.482 no . . .
C(1) C(2) H(4) 109.570 no . . .
H(3) C(2) H(4) 109.463 no . . .
C(3) C(4) H(5) 120.290 no . . .
C(5) C(4) H(5) 120.385 no . . .
C(4) C(5) H(6) 119.629 no . . .
C(6) C(5) H(6) 119.616 no . . .
C(5) C(6) H(7) 120.108 no . . .
C(7) C(6) H(7) 120.049 no . . .
C(6) C(7) H(8) 119.894 no . . .
C(8) C(7) H(8) 119.902 no . . .
P(3) C(9) H(9) 108.342 no . . .
P(3) C(9) H(10) 108.333 no . . .
C(10) C(9) H(9) 108.286 no . . .
C(10) C(9) H(10) 108.339 no . . .
H(9) C(9) H(10) 109.456 no . . .
P(4) C(10) H(11) 108.406 no . . .
P(4) C(10) H(12) 108.355 no . . .
C(9) C(10) H(11) 108.404 no . . .
C(9) C(10) H(12) 108.344 no . . .
H(11) C(10) H(12) 109.463 no . . .
C(11) C(12) H(13) 119.693 no . . .
C(13) C(12) H(13) 119.684 no . . .
C(12) C(13) H(14) 119.817 no . . .
C(14) C(13) H(14) 119.833 no . . .
C(13) C(14) H(15) 120.201 no . . .
C(15) C(14) H(15) 120.225 no . . .
C(14) C(15) H(16) 120.030 no . . .
C(16) C(15) H(16) 120.016 no . . .
C(11) C(16) H(17) 119.443 no . . .
C(15) C(16) H(17) 119.487 no . . .
C(17) C(18) H(18) 119.356 no . . .
C(19) C(18) H(18) 119.348 no . . .
C(18) C(19) H(19) 119.902 no . . .
C(20) C(19) H(19) 119.962 no . . .
C(19) C(20) H(20) 120.034 no . . .
C(21) C(20) H(20) 120.033 no . . .
C(20) C(21) H(21) 120.145 no . . .
C(22) C(21) H(21) 120.161 no . . .
C(17) C(22) H(22) 119.384 no . . .
C(21) C(22) H(22) 119.376 no . . .
C(23) C(24) H(23) 119.339 no . . .
C(25) C(24) H(23) 119.280 no . . .
C(24) C(25) H(24) 119.824 no . . .
C(26) C(25) H(24) 119.900 no . . .
C(25) C(26) H(25) 120.532 no . . .
C(27) C(26) H(25) 120.588 no . . .
C(26) C(27) H(26) 119.651 no . . .
C(28) C(27) H(26) 119.545 no . . .
C(23) C(28) H(27) 119.579 no . . .
C(27) C(28) H(27) 119.559 no . . .
C(29) C(30) H(28) 119.831 no . . .
C(31) C(30) H(28) 119.789 no . . .
C(30) C(31) H(29) 119.560 no . . .
C(32) C(31) H(29) 119.541 no . . .
C(31) C(32) H(30) 120.453 no . . .
C(33) C(32) H(30) 120.449 no . . .
C(32) C(33) H(31) 119.876 no . . .
C(34) C(33) H(31) 119.786 no . . .
C(29) C(34) H(32) 119.117 no . . .
C(33) C(34) H(32) 119.190 no . . .
C(35) C(36) H(33) 119.728 no . . .
C(37) C(36) H(33) 119.824 no . . .
C(36) C(37) H(34) 119.942 no . . .
C(38) C(37) H(34) 119.970 no . . .
C(37) C(38) H(35) 119.972 no . . .
C(39) C(38) H(35) 119.952 no . . .
C(38) C(39) H(36) 119.939 no . . .
C(40) C(39) H(36) 119.918 no . . .
C(35) C(40) H(37) 119.721 no . . .
C(39) C(40) H(37) 119.837 no . . .
C(41) C(42) H(38) 119.556 no . . .
C(43) C(42) H(38) 119.576 no . . .
C(42) C(43) H(39) 119.964 no . . .
C(44) C(43) H(39) 119.917 no . . .
C(43) C(44) H(40) 120.320 no . . .
C(45) C(44) H(40) 120.322 no . . .
C(44) C(45) H(41) 119.654 no . . .
C(46) C(45) H(41) 119.674 no . . .
C(41) C(46) H(42) 119.920 no . . .
C(45) C(46) H(42) 119.894 no . . .
Mo(1) C(47) H(43) 121.854 no . . .
C(48) C(47) H(43) 126.019 no . . .
C(51) C(47) H(43) 126.040 no . . .
Mo(1) C(48) H(44) 122.828 no . . .
C(47) C(48) H(44) 125.618 no . . .
C(49) C(48) H(44) 125.667 no . . .
Mo(1) C(49) H(45) 121.082 no . . .
C(48) C(49) H(45) 126.369 no . . .
C(50) C(49) H(45) 126.323 no . . .
Mo(1) C(50) H(46) 120.005 no . . .
C(49) C(50) H(46) 125.983 no . . .
C(51) C(50) H(46) 125.976 no . . .
Mo(1) C(51) H(47) 119.939 no . . .
C(47) C(51) H(47) 125.993 no . . .
C(50) C(51) H(47) 126.015 no . . .
C(52) C(58) H(49) 109.683 no . . .
C(52) C(58) H(50) 109.711 no . . .
C(52) C(58) H(51) 109.016 no . . .
H(49) C(58) H(50) 109.476 no . . .
H(49) C(58) H(51) 109.468 no . . .
H(50) C(58) H(51) 109.472 no . . .
C(53) C(59) H(52) 109.406 no . . .
C(53) C(59) H(53) 109.508 no . . .
C(53) C(59) H(54) 109.499 no . . .
H(52) C(59) H(53) 109.475 no . . .
H(52) C(59) H(54) 109.467 no . . .
H(53) C(59) H(54) 109.472 no . . .
C(54) C(60) H(55) 109.440 no . . .
C(54) C(60) H(56) 109.505 no . . .
C(54) C(60) H(57) 109.452 no . . .
H(55) C(60) H(56) 109.481 no . . .
H(55) C(60) H(57) 109.478 no . . .
H(56) C(60) H(57) 109.473 no . . .
C(55) C(61) H(58) 109.477 no . . .
C(55) C(61) H(59) 109.363 no . . .
C(55) C(61) H(60) 109.561 no . . .
H(58) C(61) H(59) 109.479 no . . .
H(58) C(61) H(60) 109.479 no . . .
H(59) C(61) H(60) 109.468 no . . .
C(56) C(62) H(61) 109.364 no . . .
C(56) C(62) H(62) 109.424 no . . .
C(56) C(62) H(63) 109.619 no . . .
H(61) C(62) H(62) 109.478 no . . .
H(61) C(62) H(63) 109.473 no . . .
H(62) C(62) H(63) 109.469 no . . .
C(57) C(63) H(64) 109.388 no . . .
C(57) C(63) H(65) 109.537 no . . .
C(57) C(63) H(66) 109.481 no . . .
H(64) C(63) H(65) 109.474 no . . .
H(64) C(63) H(66) 109.480 no . . .
H(65) C(63) H(66) 109.467 no . . .
Cl(3) C(64) H(67) 108.839 no . . .
Cl(3) C(64) H(68) 108.906 no . . .
Cl(4) C(64) H(67) 108.808 no . . .
Cl(4) C(64) H(68) 108.859 no . . .
H(67) C(64) H(68) 109.463 no . . .
Cl(5) C(65) H(69) 109.374 no . . .
Cl(5) C(65) H(70) 109.351 no . . .
Cl(6) C(65) H(69) 109.375 no . . .
Cl(6) C(65) H(70) 109.378 no . . .
Cl(7) C(65) H(69) 116.469 no . . .
Cl(7) C(65) H(70) 117.102 no . . .
Cl(8) C(65) H(69) 86.267 no . . .
Cl(8) C(65) H(70) 110.736 no . . .
H(69) C(65) H(70) 109.458 no . . .
_database_code_depnum_ccdc_archive 'CCDC 921583'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data__[CpMoH(P4)IrCl2Cp*]
#TrackingRef '17167_web_deposit_cif_file_4_HidetakeSeino_1359006821.MoIr.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C61 H63 Cl2 Ir Mo P4'
_chemical_formula_moiety         'C61 H63 Cl2 Ir Mo P4'
_chemical_formula_weight         1279.13
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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
#------------------------------------------------------------------------------
_cell_length_a                   16.1023(5)
_cell_length_b                   19.8797(5)
_cell_length_c                   17.3276(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.9586(5)
_cell_angle_gamma                90.0000
_cell_volume                     5358.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16095
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.88
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2568.00
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_T_max  0.862

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            64599
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12761
_reflns_number_gt                10559
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.1034
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12761
_refine_ls_number_parameters     685
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 0.3500σ(Fo²) + 0.0300]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         3.720
_refine_diff_density_min         -1.110
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ir(1) Ir 0.648550(10) 0.192980(10) 0.284900(10) 0.01293(4) Uani 1.0 4 d . . .
Mo(1) Mo 0.15419(2) 0.186040(10) 0.17652(2) 0.01454(8) Uani 1.0 4 d . . .
Cl(1) Cl 0.57887(6) 0.11936(4) 0.35733(5) 0.0207(2) Uani 1.0 4 d . . .
Cl(2) Cl 0.59638(6) 0.12235(4) 0.16947(5) 0.0202(2) Uani 1.0 4 d . . .
P(1) P 0.18896(5) 0.28260(4) 0.26008(5) 0.0167(2) Uani 1.0 4 d . . .
P(2) P 0.18669(6) 0.13921(4) 0.30630(5) 0.0165(2) Uani 1.0 4 d . . .
P(3) P 0.28232(5) 0.12572(4) 0.17911(5) 0.0146(2) Uani 1.0 4 d . . .
P(4) P 0.52207(5) 0.25379(4) 0.25271(5) 0.01302(19) Uani 1.0 4 d . . .
C(1) C 0.2606(3) 0.26266(18) 0.3601(2) 0.0214(9) Uani 1.0 4 d . . .
C(2) C 0.2228(3) 0.20070(18) 0.3897(2) 0.0223(9) Uani 1.0 4 d . . .
C(3) C 0.2745(2) 0.07727(16) 0.32639(19) 0.0154(8) Uani 1.0 4 d . . .
C(4) C 0.2965(3) 0.03647(17) 0.3944(2) 0.0201(9) Uani 1.0 4 d . . .
C(5) C 0.3650(3) -0.00747(17) 0.4058(2) 0.0241(9) Uani 1.0 4 d . . .
C(6) C 0.4129(3) -0.01118(17) 0.3488(2) 0.0227(9) Uani 1.0 4 d . . .
C(7) C 0.3905(3) 0.02814(17) 0.2809(2) 0.0221(9) Uani 1.0 4 d . . .
C(8) C 0.3204(3) 0.07204(16) 0.26848(19) 0.0168(8) Uani 1.0 4 d . . .
C(9) C 0.3849(2) 0.16560(17) 0.1750(2) 0.0171(8) Uani 1.0 4 d . . .
C(10) C 0.4186(2) 0.21147(17) 0.2462(2) 0.0167(8) Uani 1.0 4 d . . .
C(11) C 0.2366(3) 0.35662(17) 0.2251(3) 0.0209(9) Uani 1.0 4 d . . .
C(12) C 0.2001(3) 0.37710(19) 0.1462(3) 0.0266(10) Uani 1.0 4 d . . .
C(13) C 0.2300(3) 0.43489(19) 0.1153(3) 0.0310(11) Uani 1.0 4 d . . .
C(14) C 0.2958(3) 0.4724(2) 0.1648(3) 0.0346(12) Uani 1.0 4 d . . .
C(15) C 0.3322(3) 0.45305(19) 0.2429(3) 0.0339(12) Uani 1.0 4 d . . .
C(16) C 0.3029(3) 0.39512(18) 0.2725(3) 0.0250(10) Uani 1.0 4 d . . .
C(17) C 0.1030(3) 0.32559(18) 0.2954(2) 0.0187(9) Uani 1.0 4 d . . .
C(18) C 0.1122(3) 0.3916(2) 0.3245(3) 0.0254(10) Uani 1.0 4 d . . .
C(19) C 0.0495(3) 0.4208(2) 0.3567(3) 0.0306(11) Uani 1.0 4 d . . .
C(20) C -0.0233(3) 0.3846(3) 0.3598(3) 0.0303(11) Uani 1.0 4 d . . .
C(21) C -0.0324(3) 0.3194(3) 0.3325(3) 0.0319(11) Uani 1.0 4 d . . .
C(22) C 0.0298(3) 0.2900(2) 0.2999(3) 0.0246(10) Uani 1.0 4 d . . .
C(23) C 0.1065(3) 0.0890(2) 0.3410(2) 0.0247(10) Uani 1.0 4 d . . .
C(24) C 0.0637(3) 0.1115(3) 0.3963(3) 0.0369(12) Uani 1.0 4 d . . .
C(25) C 0.0061(3) 0.0693(4) 0.4214(3) 0.0507(16) Uani 1.0 4 d . . .
C(26) C -0.0089(3) 0.0054(3) 0.3912(3) 0.0499(15) Uani 1.0 4 d . . .
C(27) C 0.0322(3) -0.0171(3) 0.3369(3) 0.0458(14) Uani 1.0 4 d . . .
C(28) C 0.0899(3) 0.0240(3) 0.3108(3) 0.0368(12) Uani 1.0 4 d . . .
C(29) C 0.2726(3) 0.06280(17) 0.0991(2) 0.0178(8) Uani 1.0 4 d . . .
C(30) C 0.2202(3) 0.00696(17) 0.0986(2) 0.0217(9) Uani 1.0 4 d . . .
C(31) C 0.2051(3) -0.04013(19) 0.0372(3) 0.0289(10) Uani 1.0 4 d . . .
C(32) C 0.2438(3) -0.03208(19) -0.0254(3) 0.0284(10) Uani 1.0 4 d . . .
C(33) C 0.2959(3) 0.0232(2) -0.0257(3) 0.0285(10) Uani 1.0 4 d . . .
C(34) C 0.3098(3) 0.07027(18) 0.0353(2) 0.0220(9) Uani 1.0 4 d . . .
C(35) C 0.5018(3) 0.29915(16) 0.1586(2) 0.0143(8) Uani 1.0 4 d . . .
C(36) C 0.4263(3) 0.33682(17) 0.1307(2) 0.0179(8) Uani 1.0 4 d . . .
C(37) C 0.4118(3) 0.36990(17) 0.0574(2) 0.0190(8) Uani 1.0 4 d . . .
C(38) C 0.4717(3) 0.36581(17) 0.01245(19) 0.0189(8) Uani 1.0 4 d . . .
C(39) C 0.5457(3) 0.32883(17) 0.0396(2) 0.0193(9) Uani 1.0 4 d . . .
C(40) C 0.5601(3) 0.29479(17) 0.1122(2) 0.0167(8) Uani 1.0 4 d . . .
C(41) C 0.5191(2) 0.31646(16) 0.3284(2) 0.0142(8) Uani 1.0 4 d . . .
C(42) C 0.5323(3) 0.38532(17) 0.3195(2) 0.0209(9) Uani 1.0 4 d . . .
C(43) C 0.5344(3) 0.42966(18) 0.3821(3) 0.0264(10) Uani 1.0 4 d . . .
C(44) C 0.5212(3) 0.40602(18) 0.4539(3) 0.0240(9) Uani 1.0 4 d . . .
C(45) C 0.5065(3) 0.33821(18) 0.4627(2) 0.0218(9) Uani 1.0 4 d . . .
C(46) C 0.5064(3) 0.29388(17) 0.4010(2) 0.0183(8) Uani 1.0 4 d . . .
C(47) C 0.0144(3) 0.2231(3) 0.1094(3) 0.0293(10) Uani 1.0 4 d . . .
C(48) C 0.0084(3) 0.1614(3) 0.1475(3) 0.0316(11) Uani 1.0 4 d . . .
C(49) C 0.0504(3) 0.1113(3) 0.1123(3) 0.0361(11) Uani 1.0 4 d . . .
C(50) C 0.0829(3) 0.1432(3) 0.0534(3) 0.0346(11) Uani 1.0 4 d . . .
C(51) C 0.0602(3) 0.2117(3) 0.0507(3) 0.0369(12) Uani 1.0 4 d . . .
C(52) C 0.7860(2) 0.16495(18) 0.2976(2) 0.0184(8) Uani 1.0 4 d . . .
C(53) C 0.7748(3) 0.17840(19) 0.3744(3) 0.0210(9) Uani 1.0 4 d . . .
C(54) C 0.7430(2) 0.24610(18) 0.3764(2) 0.0185(8) Uani 1.0 4 d . . .
C(55) C 0.7395(2) 0.27664(18) 0.2997(2) 0.0197(9) Uani 1.0 4 d . . .
C(56) C 0.7629(2) 0.22616(18) 0.2500(2) 0.0192(9) Uani 1.0 4 d . . .
C(57) C 0.8172(3) 0.10225(19) 0.2666(3) 0.0256(10) Uani 1.0 4 d . . .
C(58) C 0.7928(3) 0.1315(2) 0.4448(3) 0.0270(10) Uani 1.0 4 d . . .
C(59) C 0.7325(3) 0.28118(19) 0.4497(2) 0.0243(10) Uani 1.0 4 d . . .
C(60) C 0.7254(3) 0.34953(17) 0.2789(3) 0.0221(9) Uani 1.0 4 d . . .
C(61) C 0.7758(3) 0.2352(2) 0.1681(3) 0.0268(10) Uani 1.0 4 d . . .
H(1) H 0.3171 0.2534 0.3560 0.0256 Uiso 1.0 4 calc R . .
H(2) H 0.2621 0.2994 0.3955 0.0254 Uiso 1.0 4 calc R . .
H(3) H 0.1749 0.2137 0.4089 0.0260 Uiso 1.0 4 calc R . .
H(4) H 0.2650 0.1804 0.4318 0.0258 Uiso 1.0 4 calc R . .
H(5) H 0.2641 0.0391 0.4330 0.0240 Uiso 1.0 4 calc R . .
H(6) H 0.3795 -0.0352 0.4520 0.0281 Uiso 1.0 4 calc R . .
H(7) H 0.4609 -0.0406 0.3572 0.0266 Uiso 1.0 4 calc R . .
H(8) H 0.4229 0.0254 0.2423 0.0266 Uiso 1.0 4 calc R . .
H(9) H 0.4262 0.1315 0.1751 0.0210 Uiso 1.0 4 calc R . .
H(10) H 0.3760 0.1913 0.1273 0.0209 Uiso 1.0 4 calc R . .
H(11) H 0.4251 0.1852 0.2931 0.0197 Uiso 1.0 4 calc R . .
H(12) H 0.3766 0.2453 0.2447 0.0195 Uiso 1.0 4 calc R . .
H(13) H 0.1550 0.3514 0.1131 0.0327 Uiso 1.0 4 calc R . .
H(14) H 0.2060 0.4487 0.0617 0.0390 Uiso 1.0 4 calc R . .
H(15) H 0.3159 0.5119 0.1447 0.0439 Uiso 1.0 4 calc R . .
H(16) H 0.3769 0.4792 0.2759 0.0426 Uiso 1.0 4 calc R . .
H(17) H 0.3285 0.3814 0.3259 0.0307 Uiso 1.0 4 calc R . .
H(18) H 0.1618 0.4167 0.3223 0.0311 Uiso 1.0 4 calc R . .
H(19) H 0.0566 0.4658 0.3757 0.0371 Uiso 1.0 4 calc R . .
H(20) H -0.0662 0.4044 0.3812 0.0360 Uiso 1.0 4 calc R . .
H(21) H -0.0814 0.2939 0.3356 0.0387 Uiso 1.0 4 calc R . .
H(22) H 0.0220 0.2452 0.2802 0.0296 Uiso 1.0 4 calc R . .
H(23) H 0.0744 0.1557 0.4175 0.0458 Uiso 1.0 4 calc R . .
H(24) H -0.0229 0.0851 0.4591 0.0632 Uiso 1.0 4 calc R . .
H(25) H -0.0481 -0.0231 0.4081 0.0587 Uiso 1.0 4 calc R . .
H(26) H 0.0219 -0.0614 0.3161 0.0529 Uiso 1.0 4 calc R . .
H(27) H 0.1183 0.0079 0.2727 0.0447 Uiso 1.0 4 calc R . .
H(28) H 0.1943 0.0009 0.1416 0.0270 Uiso 1.0 4 calc R . .
H(29) H 0.1686 -0.0776 0.0379 0.0348 Uiso 1.0 4 calc R . .
H(30) H 0.2346 -0.0642 -0.0673 0.0336 Uiso 1.0 4 calc R . .
H(31) H 0.3220 0.0291 -0.0686 0.0354 Uiso 1.0 4 calc R . .
H(32) H 0.3452 0.1082 0.0336 0.0267 Uiso 1.0 4 calc R . .
H(33) H 0.3854 0.3398 0.1614 0.0220 Uiso 1.0 4 calc R . .
H(34) H 0.3609 0.3955 0.0380 0.0225 Uiso 1.0 4 calc R . .
H(35) H 0.4617 0.3887 -0.0372 0.0219 Uiso 1.0 4 calc R . .
H(36) H 0.5866 0.3262 0.0089 0.0236 Uiso 1.0 4 calc R . .
H(37) H 0.6106 0.2684 0.1303 0.0197 Uiso 1.0 4 calc R . .
H(38) H 0.5393 0.4018 0.2701 0.0254 Uiso 1.0 4 calc R . .
H(39) H 0.5460 0.4760 0.3764 0.0314 Uiso 1.0 4 calc R . .
H(40) H 0.5216 0.4363 0.4964 0.0294 Uiso 1.0 4 calc R . .
H(41) H 0.4967 0.3220 0.5111 0.0264 Uiso 1.0 4 calc R . .
H(42) H 0.4971 0.2473 0.4079 0.0223 Uiso 1.0 4 calc R . .
H(43) H -0.0076 0.2652 0.1209 0.0330 Uiso 1.0 4 calc R . .
H(44) H -0.0185 0.1546 0.1897 0.0374 Uiso 1.0 4 calc R . .
H(45) H 0.0556 0.0649 0.1258 0.0399 Uiso 1.0 4 calc R . .
H(46) H 0.1149 0.1221 0.0211 0.0391 Uiso 1.0 4 calc R . .
H(47) H 0.0723 0.2442 0.0150 0.0427 Uiso 1.0 4 calc R . .
H(48) H 0.2160 0.2370 0.1440 0.0752 Uiso 1.0 4 d . . .
H(49) H 0.8255 0.0680 0.3061 0.0314 Uiso 1.0 4 calc R . .
H(50) H 0.7756 0.0878 0.2201 0.0314 Uiso 1.0 4 calc R . .
H(51) H 0.8700 0.1110 0.2537 0.0316 Uiso 1.0 4 calc R . .
H(52) H 0.7920 0.0863 0.4268 0.0321 Uiso 1.0 4 calc R . .
H(53) H 0.8477 0.1414 0.4790 0.0321 Uiso 1.0 4 calc R . .
H(54) H 0.7501 0.1372 0.4733 0.0322 Uiso 1.0 4 calc R . .
H(55) H 0.6991 0.3207 0.4345 0.0295 Uiso 1.0 4 calc R . .
H(56) H 0.7045 0.2524 0.4789 0.0293 Uiso 1.0 4 calc R . .
H(57) H 0.7876 0.2931 0.4822 0.0293 Uiso 1.0 4 calc R . .
H(58) H 0.7793 0.3707 0.2829 0.0268 Uiso 1.0 4 calc R . .
H(59) H 0.6974 0.3707 0.3144 0.0267 Uiso 1.0 4 calc R . .
H(60) H 0.6907 0.3534 0.2257 0.0267 Uiso 1.0 4 calc R . .
H(61) H 0.8313 0.2197 0.1670 0.0327 Uiso 1.0 4 calc R . .
H(62) H 0.7703 0.2814 0.1536 0.0328 Uiso 1.0 4 calc R . .
H(63) H 0.7333 0.2099 0.1315 0.0328 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir(1) Cl(1) 2.3881(10) yes . .
Ir(1) Cl(2) 2.4105(9) yes . .
Ir(1) P(4) 2.3095(8) yes . .
Ir(1) C(52) 2.237(4) yes . .
Ir(1) C(53) 2.235(4) yes . .
Ir(1) C(54) 2.168(4) yes . .
Ir(1) C(55) 2.187(4) yes . .
Ir(1) C(56) 2.183(4) yes . .
Mo(1) P(1) 2.3825(9) yes . .
Mo(1) P(2) 2.3643(9) yes . .
Mo(1) P(3) 2.3767(9) yes . .
Mo(1) C(47) 2.368(4) yes . .
Mo(1) C(48) 2.322(4) yes . .
Mo(1) C(49) 2.298(4) yes . .
Mo(1) C(50) 2.309(4) yes . .
Mo(1) C(51) 2.366(4) yes . .
P(1) C(1) 1.860(4) yes . .
P(1) C(11) 1.834(4) yes . .
P(1) C(17) 1.859(4) yes . .
P(2) C(2) 1.868(4) yes . .
P(2) C(3) 1.839(4) yes . .
P(2) C(23) 1.851(5) yes . .
P(3) C(8) 1.850(4) yes . .
P(3) C(9) 1.850(4) yes . .
P(3) C(29) 1.844(4) yes . .
P(4) C(10) 1.843(4) yes . .
P(4) C(35) 1.817(4) yes . .
P(4) C(41) 1.819(4) yes . .
C(1) C(2) 1.521(6) yes . .
C(3) C(4) 1.399(5) yes . .
C(3) C(8) 1.396(6) yes . .
C(4) C(5) 1.381(6) yes . .
C(5) C(6) 1.403(6) yes . .
C(6) C(7) 1.380(5) yes . .
C(7) C(8) 1.398(5) yes . .
C(9) C(10) 1.517(5) yes . .
C(11) C(12) 1.402(6) yes . .
C(11) C(16) 1.395(5) yes . .
C(12) C(13) 1.404(6) yes . .
C(13) C(14) 1.394(6) yes . .
C(14) C(15) 1.382(7) yes . .
C(15) C(16) 1.393(6) yes . .
C(17) C(18) 1.401(6) yes . .
C(17) C(22) 1.395(6) yes . .
C(18) C(19) 1.399(7) yes . .
C(19) C(20) 1.388(7) yes . .
C(20) C(21) 1.374(7) yes . .
C(21) C(22) 1.400(7) yes . .
C(23) C(24) 1.391(7) yes . .
C(23) C(28) 1.394(7) yes . .
C(24) C(25) 1.400(8) yes . .
C(25) C(26) 1.372(9) yes . .
C(26) C(27) 1.358(8) yes . .
C(27) C(28) 1.397(8) yes . .
C(29) C(30) 1.393(5) yes . .
C(29) C(34) 1.395(6) yes . .
C(30) C(31) 1.390(6) yes . .
C(31) C(32) 1.393(7) yes . .
C(32) C(33) 1.384(6) yes . .
C(33) C(34) 1.386(6) yes . .
C(35) C(36) 1.404(5) yes . .
C(35) C(40) 1.388(6) yes . .
C(36) C(37) 1.395(5) yes . .
C(37) C(38) 1.390(6) yes . .
C(38) C(39) 1.375(5) yes . .
C(39) C(40) 1.394(5) yes . .
C(41) C(42) 1.400(5) yes . .
C(41) C(46) 1.399(6) yes . .
C(42) C(43) 1.392(6) yes . .
C(43) C(44) 1.396(6) yes . .
C(44) C(45) 1.384(6) yes . .
C(45) C(46) 1.384(5) yes . .
C(47) C(48) 1.407(7) yes . .
C(47) C(51) 1.420(7) yes . .
C(48) C(49) 1.426(7) yes . .
C(49) C(50) 1.412(7) yes . .
C(50) C(51) 1.407(7) yes . .
C(52) C(53) 1.414(6) yes . .
C(52) C(56) 1.463(5) yes . .
C(52) C(57) 1.495(6) yes . .
C(53) C(54) 1.443(6) yes . .
C(53) C(58) 1.503(6) yes . .
C(54) C(55) 1.450(6) yes . .
C(54) C(59) 1.497(6) yes . .
C(55) C(56) 1.434(6) yes . .
C(55) C(60) 1.496(5) yes . .
C(56) C(61) 1.497(6) yes . .
Mo(1) H(48) 1.6199(4) no . .
C(1) H(1) 0.950 no . .
C(1) H(2) 0.950 no . .
C(2) H(3) 0.950 no . .
C(2) H(4) 0.950 no . .
C(4) H(5) 0.950 no . .
C(5) H(6) 0.950 no . .
C(6) H(7) 0.950 no . .
C(7) H(8) 0.950 no . .
C(9) H(9) 0.950 no . .
C(9) H(10) 0.950 no . .
C(10) H(11) 0.950 no . .
C(10) H(12) 0.950 no . .
C(12) H(13) 0.950 no . .
C(13) H(14) 0.950 no . .
C(14) H(15) 0.950 no . .
C(15) H(16) 0.950 no . .
C(16) H(17) 0.950 no . .
C(18) H(18) 0.950 no . .
C(19) H(19) 0.950 no . .
C(20) H(20) 0.950 no . .
C(21) H(21) 0.950 no . .
C(22) H(22) 0.950 no . .
C(24) H(23) 0.950 no . .
C(25) H(24) 0.950 no . .
C(26) H(25) 0.950 no . .
C(27) H(26) 0.950 no . .
C(28) H(27) 0.950 no . .
C(30) H(28) 0.950 no . .
C(31) H(29) 0.950 no . .
C(32) H(30) 0.950 no . .
C(33) H(31) 0.950 no . .
C(34) H(32) 0.950 no . .
C(36) H(33) 0.950 no . .
C(37) H(34) 0.950 no . .
C(38) H(35) 0.950 no . .
C(39) H(36) 0.950 no . .
C(40) H(37) 0.950 no . .
C(42) H(38) 0.950 no . .
C(43) H(39) 0.950 no . .
C(44) H(40) 0.950 no . .
C(45) H(41) 0.950 no . .
C(46) H(42) 0.950 no . .
C(47) H(43) 0.950 no . .
C(48) H(44) 0.950 no . .
C(49) H(45) 0.950 no . .
C(50) H(46) 0.950 no . .
C(51) H(47) 0.950 no . .
C(57) H(49) 0.950 no . .
C(57) H(50) 0.950 no . .
C(57) H(51) 0.950 no . .
C(58) H(52) 0.950 no . .
C(58) H(53) 0.950 no . .
C(58) H(54) 0.950 no . .
C(59) H(55) 0.950 no . .
C(59) H(56) 0.950 no . .
C(59) H(57) 0.950 no . .
C(60) H(58) 0.950 no . .
C(60) H(59) 0.950 no . .
C(60) H(60) 0.950 no . .
C(61) H(61) 0.950 no . .
C(61) H(62) 0.950 no . .
C(61) H(63) 0.950 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(1) Ir(1) Cl(2) 88.21(3) yes . . .
Cl(1) Ir(1) P(4) 86.74(3) yes . . .
Cl(1) Ir(1) C(52) 112.49(10) yes . . .
Cl(1) Ir(1) C(53) 91.27(11) yes . . .
Cl(1) Ir(1) C(54) 104.49(10) yes . . .
Cl(1) Ir(1) C(55) 142.73(10) yes . . .
Cl(1) Ir(1) C(56) 151.05(9) yes . . .
Cl(2) Ir(1) P(4) 90.45(3) yes . . .
Cl(2) Ir(1) C(52) 93.48(9) yes . . .
Cl(2) Ir(1) C(53) 124.07(11) yes . . .
Cl(2) Ir(1) C(54) 156.82(11) yes . . .
Cl(2) Ir(1) C(55) 128.29(11) yes . . .
Cl(2) Ir(1) C(56) 94.84(10) yes . . .
P(4) Ir(1) C(52) 160.46(10) yes . . .
P(4) Ir(1) C(53) 145.37(11) yes . . .
P(4) Ir(1) C(54) 109.28(10) yes . . .
P(4) Ir(1) C(55) 98.75(10) yes . . .
P(4) Ir(1) C(56) 121.95(10) yes . . .
C(52) Ir(1) C(53) 36.86(14) yes . . .
C(52) Ir(1) C(54) 63.88(13) yes . . .
C(52) Ir(1) C(55) 64.06(13) yes . . .
C(52) Ir(1) C(56) 38.65(13) yes . . .
C(53) Ir(1) C(54) 38.24(14) yes . . .
C(53) Ir(1) C(55) 63.63(13) yes . . .
C(53) Ir(1) C(56) 63.28(14) yes . . .
C(54) Ir(1) C(55) 38.89(14) yes . . .
C(54) Ir(1) C(56) 64.70(14) yes . . .
C(55) Ir(1) C(56) 38.33(14) yes . . .
P(1) Mo(1) P(2) 77.27(3) yes . . .
P(1) Mo(1) P(3) 109.17(3) yes . . .
P(1) Mo(1) C(47) 95.31(11) yes . . .
P(1) Mo(1) C(48) 111.54(12) yes . . .
P(1) Mo(1) C(49) 147.43(13) yes . . .
P(1) Mo(1) C(50) 147.30(12) yes . . .
P(1) Mo(1) C(51) 112.37(13) yes . . .
P(2) Mo(1) P(3) 78.78(4) yes . . .
P(2) Mo(1) C(47) 122.57(11) yes . . .
P(2) Mo(1) C(48) 94.92(12) yes . . .
P(2) Mo(1) C(49) 99.27(12) yes . . .
P(2) Mo(1) C(50) 131.99(12) yes . . .
P(2) Mo(1) C(51) 153.24(13) yes . . .
P(3) Mo(1) C(47) 151.21(11) yes . . .
P(3) Mo(1) C(48) 136.20(12) yes . . .
P(3) Mo(1) C(49) 101.69(12) yes . . .
P(3) Mo(1) C(50) 93.06(12) yes . . .
P(3) Mo(1) C(51) 118.14(13) yes . . .
C(47) Mo(1) C(48) 34.90(16) yes . . .
C(47) Mo(1) C(49) 58.83(15) yes . . .
C(47) Mo(1) C(50) 58.54(16) yes . . .
C(47) Mo(1) C(51) 34.91(17) yes . . .
C(48) Mo(1) C(49) 35.95(17) yes . . .
C(48) Mo(1) C(50) 59.26(17) yes . . .
C(48) Mo(1) C(51) 58.39(17) yes . . .
C(49) Mo(1) C(50) 35.70(17) yes . . .
C(49) Mo(1) C(51) 58.69(17) yes . . .
C(50) Mo(1) C(51) 34.99(17) yes . . .
Mo(1) P(1) C(1) 112.74(12) yes . . .
Mo(1) P(1) C(11) 119.88(13) yes . . .
Mo(1) P(1) C(17) 119.47(11) yes . . .
C(1) P(1) C(11) 105.52(16) yes . . .
C(1) P(1) C(17) 97.28(17) yes . . .
C(11) P(1) C(17) 98.66(17) yes . . .
Mo(1) P(2) C(2) 115.27(12) yes . . .
Mo(1) P(2) C(3) 114.47(12) yes . . .
Mo(1) P(2) C(23) 121.33(11) yes . . .
C(2) P(2) C(3) 102.79(16) yes . . .
C(2) P(2) C(23) 101.81(18) yes . . .
C(3) P(2) C(23) 98.29(17) yes . . .
Mo(1) P(3) C(8) 113.93(13) yes . . .
Mo(1) P(3) C(9) 124.22(12) yes . . .
Mo(1) P(3) C(29) 115.03(11) yes . . .
C(8) P(3) C(9) 99.95(15) yes . . .
C(8) P(3) C(29) 100.58(15) yes . . .
C(9) P(3) C(29) 99.52(17) yes . . .
Ir(1) P(4) C(10) 120.16(11) yes . . .
Ir(1) P(4) C(35) 114.78(13) yes . . .
Ir(1) P(4) C(41) 111.73(11) yes . . .
C(10) P(4) C(35) 102.80(15) yes . . .
C(10) P(4) C(41) 99.50(17) yes . . .
C(35) P(4) C(41) 105.97(16) yes . . .
P(1) C(1) C(2) 106.4(3) yes . . .
P(2) C(2) C(1) 109.9(3) yes . . .
P(2) C(3) C(4) 124.2(3) yes . . .
P(2) C(3) C(8) 116.0(3) yes . . .
C(4) C(3) C(8) 119.8(3) yes . . .
C(3) C(4) C(5) 120.4(4) yes . . .
C(4) C(5) C(6) 119.8(4) yes . . .
C(5) C(6) C(7) 120.0(4) yes . . .
C(6) C(7) C(8) 120.5(4) yes . . .
P(3) C(8) C(3) 115.8(3) yes . . .
P(3) C(8) C(7) 124.7(3) yes . . .
C(3) C(8) C(7) 119.5(3) yes . . .
P(3) C(9) C(10) 111.2(3) yes . . .
P(4) C(10) C(9) 116.9(3) yes . . .
P(1) C(11) C(12) 116.7(3) yes . . .
P(1) C(11) C(16) 124.5(3) yes . . .
C(12) C(11) C(16) 118.7(4) yes . . .
C(11) C(12) C(13) 120.7(4) yes . . .
C(12) C(13) C(14) 118.9(4) yes . . .
C(13) C(14) C(15) 121.1(4) yes . . .
C(14) C(15) C(16) 119.5(4) yes . . .
C(11) C(16) C(15) 121.1(4) yes . . .
P(1) C(17) C(18) 122.1(3) yes . . .
P(1) C(17) C(22) 119.8(3) yes . . .
C(18) C(17) C(22) 117.9(4) yes . . .
C(17) C(18) C(19) 120.8(4) yes . . .
C(18) C(19) C(20) 120.2(4) yes . . .
C(19) C(20) C(21) 119.5(5) yes . . .
C(20) C(21) C(22) 120.6(4) yes . . .
C(17) C(22) C(21) 120.9(4) yes . . .
P(2) C(23) C(24) 124.2(4) yes . . .
P(2) C(23) C(28) 117.4(4) yes . . .
C(24) C(23) C(28) 118.4(5) yes . . .
C(23) C(24) C(25) 120.4(5) yes . . .
C(24) C(25) C(26) 120.2(5) yes . . .
C(25) C(26) C(27) 120.0(6) yes . . .
C(26) C(27) C(28) 121.1(5) yes . . .
C(23) C(28) C(27) 120.0(5) yes . . .
P(3) C(29) C(30) 118.6(3) yes . . .
P(3) C(29) C(34) 123.6(3) yes . . .
C(30) C(29) C(34) 117.6(4) yes . . .
C(29) C(30) C(31) 121.8(4) yes . . .
C(30) C(31) C(32) 119.6(4) yes . . .
C(31) C(32) C(33) 119.3(4) yes . . .
C(32) C(33) C(34) 120.7(4) yes . . .
C(29) C(34) C(33) 121.0(4) yes . . .
P(4) C(35) C(36) 120.9(3) yes . . .
P(4) C(35) C(40) 119.9(3) yes . . .
C(36) C(35) C(40) 119.2(4) yes . . .
C(35) C(36) C(37) 119.5(4) yes . . .
C(36) C(37) C(38) 120.4(3) yes . . .
C(37) C(38) C(39) 120.3(4) yes . . .
C(38) C(39) C(40) 119.8(4) yes . . .
C(35) C(40) C(39) 120.8(4) yes . . .
P(4) C(41) C(42) 123.8(3) yes . . .
P(4) C(41) C(46) 117.8(3) yes . . .
C(42) C(41) C(46) 118.4(4) yes . . .
C(41) C(42) C(43) 120.4(4) yes . . .
C(42) C(43) C(44) 120.2(4) yes . . .
C(43) C(44) C(45) 119.7(4) yes . . .
C(44) C(45) C(46) 120.1(4) yes . . .
C(41) C(46) C(45) 121.2(4) yes . . .
Mo(1) C(47) C(48) 70.8(3) yes . . .
Mo(1) C(47) C(51) 72.5(3) yes . . .
C(48) C(47) C(51) 108.0(4) yes . . .
Mo(1) C(48) C(47) 74.3(3) yes . . .
Mo(1) C(48) C(49) 71.1(3) yes . . .
C(47) C(48) C(49) 108.0(4) yes . . .
Mo(1) C(49) C(48) 73.0(3) yes . . .
Mo(1) C(49) C(50) 72.6(3) yes . . .
C(48) C(49) C(50) 107.6(4) yes . . .
Mo(1) C(50) C(49) 71.7(3) yes . . .
Mo(1) C(50) C(51) 74.7(3) yes . . .
C(49) C(50) C(51) 108.4(5) yes . . .
Mo(1) C(51) C(47) 72.6(3) yes . . .
Mo(1) C(51) C(50) 70.3(3) yes . . .
C(47) C(51) C(50) 108.0(5) yes . . .
Ir(1) C(52) C(53) 71.5(2) yes . . .
Ir(1) C(52) C(56) 68.67(19) yes . . .
Ir(1) C(52) C(57) 126.0(3) yes . . .
C(53) C(52) C(56) 107.3(4) yes . . .
C(53) C(52) C(57) 129.2(4) yes . . .
C(56) C(52) C(57) 123.4(4) yes . . .
Ir(1) C(53) C(52) 71.64(19) yes . . .
Ir(1) C(53) C(54) 68.35(18) yes . . .
Ir(1) C(53) C(58) 126.4(3) yes . . .
C(52) C(53) C(54) 109.3(4) yes . . .
C(52) C(53) C(58) 127.0(4) yes . . .
C(54) C(53) C(58) 123.7(4) yes . . .
Ir(1) C(54) C(53) 73.41(19) yes . . .
Ir(1) C(54) C(55) 71.26(18) yes . . .
Ir(1) C(54) C(59) 129.5(3) yes . . .
C(53) C(54) C(55) 107.4(4) yes . . .
C(53) C(54) C(59) 125.0(4) yes . . .
C(55) C(54) C(59) 126.7(4) yes . . .
Ir(1) C(55) C(54) 69.9(2) yes . . .
Ir(1) C(55) C(56) 70.7(2) yes . . .
Ir(1) C(55) C(60) 130.8(3) yes . . .
C(54) C(55) C(56) 107.6(3) yes . . .
C(54) C(55) C(60) 126.5(4) yes . . .
C(56) C(55) C(60) 125.4(4) yes . . .
Ir(1) C(56) C(52) 72.7(2) yes . . .
Ir(1) C(56) C(55) 71.0(2) yes . . .
Ir(1) C(56) C(61) 129.2(3) yes . . .
C(52) C(56) C(55) 108.1(4) yes . . .
C(52) C(56) C(61) 123.9(4) yes . . .
C(55) C(56) C(61) 127.4(4) yes . . .
P(1) Mo(1) H(48) 68.80(3) no . . .
P(2) Mo(1) H(48) 124.90(3) no . . .
P(3) Mo(1) H(48) 73.37(3) no . . .
C(47) Mo(1) H(48) 103.08(11) no . . .
C(48) Mo(1) H(48) 137.24(12) no . . .
C(49) Mo(1) H(48) 132.16(13) no . . .
C(50) Mo(1) H(48) 96.47(12) no . . .
C(51) Mo(1) H(48) 81.33(13) no . . .
P(1) C(1) H(1) 110.299 no . . .
P(1) C(1) H(2) 110.093 no . . .
C(2) C(1) H(1) 110.057 no . . .
C(2) C(1) H(2) 110.544 no . . .
H(1) C(1) H(2) 109.460 no . . .
P(2) C(2) H(3) 109.241 no . . .
P(2) C(2) H(4) 109.507 no . . .
C(1) C(2) H(3) 109.231 no . . .
C(1) C(2) H(4) 109.507 no . . .
H(3) C(2) H(4) 109.457 no . . .
C(3) C(4) H(5) 119.671 no . . .
C(5) C(4) H(5) 119.923 no . . .
C(4) C(5) H(6) 120.012 no . . .
C(6) C(5) H(6) 120.212 no . . .
C(5) C(6) H(7) 119.790 no . . .
C(7) C(6) H(7) 120.231 no . . .
C(6) C(7) H(8) 119.812 no . . .
C(8) C(7) H(8) 119.659 no . . .
P(3) C(9) H(9) 109.043 no . . .
P(3) C(9) H(10) 109.200 no . . .
C(10) C(9) H(9) 108.881 no . . .
C(10) C(9) H(10) 108.987 no . . .
H(9) C(9) H(10) 109.465 no . . .
P(4) C(10) H(11) 107.569 no . . .
P(4) C(10) H(12) 107.708 no . . .
C(9) C(10) H(11) 107.573 no . . .
C(9) C(10) H(12) 107.481 no . . .
H(11) C(10) H(12) 109.463 no . . .
C(11) C(12) H(13) 119.686 no . . .
C(13) C(12) H(13) 119.597 no . . .
C(12) C(13) H(14) 121.070 no . . .
C(14) C(13) H(14) 120.035 no . . .
C(13) C(14) H(15) 119.530 no . . .
C(15) C(14) H(15) 119.340 no . . .
C(14) C(15) H(16) 120.158 no . . .
C(16) C(15) H(16) 120.366 no . . .
C(11) C(16) H(17) 119.379 no . . .
C(15) C(16) H(17) 119.526 no . . .
C(17) C(18) H(18) 119.319 no . . .
C(19) C(18) H(18) 119.885 no . . .
C(18) C(19) H(19) 119.575 no . . .
C(20) C(19) H(19) 120.172 no . . .
C(19) C(20) H(20) 120.431 no . . .
C(21) C(20) H(20) 120.066 no . . .
C(20) C(21) H(21) 120.034 no . . .
C(22) C(21) H(21) 119.367 no . . .
C(17) C(22) H(22) 119.409 no . . .
C(21) C(22) H(22) 119.648 no . . .
C(23) C(24) H(23) 119.356 no . . .
C(25) C(24) H(23) 120.215 no . . .
C(24) C(25) H(24) 119.893 no . . .
C(26) C(25) H(24) 119.929 no . . .
C(25) C(26) H(25) 120.057 no . . .
C(27) C(26) H(25) 119.973 no . . .
C(26) C(27) H(26) 119.908 no . . .
C(28) C(27) H(26) 119.036 no . . .
C(23) C(28) H(27) 119.584 no . . .
C(27) C(28) H(27) 120.448 no . . .
C(29) C(30) H(28) 118.919 no . . .
C(31) C(30) H(28) 119.273 no . . .
C(30) C(31) H(29) 120.313 no . . .
C(32) C(31) H(29) 120.131 no . . .
C(31) C(32) H(30) 120.456 no . . .
C(33) C(32) H(30) 120.268 no . . .
C(32) C(33) H(31) 119.504 no . . .
C(34) C(33) H(31) 119.749 no . . .
C(29) C(34) H(32) 119.478 no . . .
C(33) C(34) H(32) 119.537 no . . .
C(35) C(36) H(33) 120.322 no . . .
C(37) C(36) H(33) 120.222 no . . .
C(36) C(37) H(34) 120.087 no . . .
C(38) C(37) H(34) 119.531 no . . .
C(37) C(38) H(35) 119.962 no . . .
C(39) C(38) H(35) 119.745 no . . .
C(38) C(39) H(36) 120.162 no . . .
C(40) C(39) H(36) 120.083 no . . .
C(35) C(40) H(37) 119.385 no . . .
C(39) C(40) H(37) 119.770 no . . .
C(41) C(42) H(38) 119.520 no . . .
C(43) C(42) H(38) 120.040 no . . .
C(42) C(43) H(39) 119.850 no . . .
C(44) C(43) H(39) 119.957 no . . .
C(43) C(44) H(40) 120.315 no . . .
C(45) C(44) H(40) 119.984 no . . .
C(44) C(45) H(41) 119.949 no . . .
C(46) C(45) H(41) 119.928 no . . .
C(41) C(46) H(42) 119.367 no . . .
C(45) C(46) H(42) 119.450 no . . .
Mo(1) C(47) H(43) 122.005 no . . .
C(48) C(47) H(43) 126.487 no . . .
C(51) C(47) H(43) 125.539 no . . .
Mo(1) C(48) H(44) 119.954 no . . .
C(47) C(48) H(44) 125.843 no . . .
C(49) C(48) H(44) 126.154 no . . .
Mo(1) C(49) H(45) 120.091 no . . .
C(48) C(49) H(45) 126.399 no . . .
C(50) C(49) H(45) 126.030 no . . .
Mo(1) C(50) H(46) 119.335 no . . .
C(49) C(50) H(46) 125.884 no . . .
C(51) C(50) H(46) 125.702 no . . .
Mo(1) C(51) H(47) 123.853 no . . .
C(47) C(51) H(47) 126.109 no . . .
C(50) C(51) H(47) 125.844 no . . .
C(52) C(57) H(49) 109.618 no . . .
C(52) C(57) H(50) 109.141 no . . .
C(52) C(57) H(51) 109.660 no . . .
H(49) C(57) H(50) 109.470 no . . .
H(49) C(57) H(51) 109.463 no . . .
H(50) C(57) H(51) 109.475 no . . .
C(53) C(58) H(52) 109.683 no . . .
C(53) C(58) H(53) 109.283 no . . .
C(53) C(58) H(54) 109.440 no . . .
H(52) C(58) H(53) 109.471 no . . .
H(52) C(58) H(54) 109.477 no . . .
H(53) C(58) H(54) 109.473 no . . .
C(54) C(59) H(55) 109.243 no . . .
C(54) C(59) H(56) 110.149 no . . .
C(54) C(59) H(57) 109.011 no . . .
H(55) C(59) H(56) 109.476 no . . .
H(55) C(59) H(57) 109.468 no . . .
H(56) C(59) H(57) 109.479 no . . .
C(55) C(60) H(58) 109.471 no . . .
C(55) C(60) H(59) 109.934 no . . .
C(55) C(60) H(60) 109.004 no . . .
H(58) C(60) H(59) 109.469 no . . .
H(58) C(60) H(60) 109.472 no . . .
H(59) C(60) H(60) 109.476 no . . .
C(56) C(61) H(61) 109.966 no . . .
C(56) C(61) H(62) 109.951 no . . .
C(56) C(61) H(63) 108.477 no . . .
H(61) C(61) H(62) 109.473 no . . .
H(61) C(61) H(63) 109.479 no . . .
H(62) C(61) H(63) 109.477 no . . .
_database_code_depnum_ccdc_archive 'CCDC 921584'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data__[CpMoCl(P4)RuCl2(C6Me6)]_2.5CH2Cl2
#TrackingRef '17168_web_deposit_cif_file_5_HidetakeSeino_1359006821.MoClRu.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C65.50 H70 Cl8 Mo P4 Ru'
_chemical_formula_moiety         'C65.50 H70 Cl8 Mo P4 Ru'
_chemical_formula_weight         1461.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.172(8)
_cell_length_b                   18.941(11)
_cell_length_c                   30.321(19)
_cell_angle_alpha                74.520(15)
_cell_angle_beta                 87.804(18)
_cell_angle_gamma                74.133(15)
_cell_volume                     6475(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11439
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.88
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2980.00
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_T_max  0.914

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            80674
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             30349
_reflns_number_gt                19567
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1816
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         30349
_refine_ls_number_parameters     1629
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0019Fo² + 1.0000σ(Fo²)]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.880
_refine_diff_density_min         -2.140
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Ru(1) Ru 0.39910(3) -0.11344(2) 0.810210(10) 0.01767(10) Uani 1.0 2 d . . .
Ru(2) Ru 0.37212(4) 0.40784(2) 0.308010(10) 0.01923(11) Uani 1.0 2 d . . .
Mo(1) Mo 0.15190(3) 0.27494(2) 0.918680(10) 0.01428(10) Uani 1.0 2 d . . .
Mo(2) Mo 0.14847(3) 0.78105(2) 0.430020(10) 0.01721(11) Uani 1.0 2 d . . .
Cl(1) Cl 0.20626(10) 0.29847(7) 0.83522(4) 0.0206(3) Uani 1.0 2 d . . .
Cl(2) Cl 0.47681(11) -0.14178(7) 0.88726(4) 0.0233(3) Uani 1.0 2 d . . .
Cl(3) Cl 0.21229(11) -0.10531(7) 0.84307(4) 0.0242(3) Uani 1.0 2 d . . .
Cl(4) Cl 0.19284(10) 0.81871(7) 0.34539(4) 0.0259(3) Uani 1.0 2 d . . .
Cl(5) Cl 0.46228(11) 0.37537(7) 0.38302(4) 0.0250(3) Uani 1.0 2 d . . .
Cl(6) Cl 0.19318(11) 0.41547(8) 0.34671(4) 0.0258(4) Uani 1.0 2 d . . .
Cl(7) Cl 0.96939(18) -0.19945(13) 0.76226(8) 0.0698(7) Uani 1.0 2 d . . .
Cl(8) Cl 0.91887(19) -0.03199(13) 0.73368(9) 0.0729(8) Uani 1.0 2 d . . .
Cl(9) Cl 0.7051(2) 0.72966(16) 0.48681(9) 0.0516(8) Uani 0.8250 2 d . . .
Cl(10) Cl 0.7644(13) 0.6876(9) 0.5130(5) 0.067(5) Uani 0.1750 2 d . . .
Cl(11) Cl 0.6385(5) 0.8222(3) 0.5471(3) 0.097(2) Uani 0.5750 2 d . . .
Cl(12) Cl 0.7314(9) 0.7883(4) 0.56120(17) 0.103(3) Uani 0.4250 2 d . . .
Cl(13) Cl 0.7048(4) 0.2330(3) 0.98797(12) 0.0533(12) Uani 0.7000 2 d . . .
Cl(14) Cl 0.7460(10) 0.2000(6) 1.0053(4) 0.065(4) Uani 0.3000 2 d . . .
Cl(15) Cl 0.6347(4) 0.3350(3) 1.04081(17) 0.0774(14) Uani 0.7000 2 d . . .
Cl(16) Cl 0.6960(11) 0.3171(6) 1.0575(3) 0.080(4) Uani 0.3000 2 d . . .
Cl(17) Cl 0.5808(6) 1.0175(4) 0.4427(3) 0.098(2) Uani 0.5750 2 d . . .
Cl(18) Cl 0.7834(7) 1.0600(4) 0.4140(4) 0.099(3) Uani 0.5750 2 d . . .
Cl(19) Cl 0.5067(7) 1.0348(5) 0.4349(3) 0.085(3) Uani 0.4250 2 d . . .
Cl(20) Cl 0.7393(9) 1.0422(8) 0.4189(3) 0.100(4) Uani 0.4250 2 d . . .
Cl(21) Cl 0.5865(3) 0.50450(17) 0.93926(10) 0.0777(9) Uani 0.8500 2 d . . .
Cl(22) Cl 0.8009(4) 0.5434(2) 0.93776(17) 0.1170(16) Uani 0.8500 2 d . . .
Cl(23) Cl 0.6187(16) 0.5303(12) 0.9543(7) 0.089(6) Uiso 0.1500 2 d . . .
Cl(24) Cl 0.8127(19) 0.5636(15) 0.9041(9) 0.114(8) Uiso 0.1500 2 d . . .
P(1) P 0.30152(11) 0.33902(7) 0.91880(4) 0.0184(3) Uani 1.0 2 d . . .
P(2) P 0.25164(10) 0.20839(7) 0.99032(4) 0.0147(3) Uani 1.0 2 d . . .
P(3) P 0.20296(10) 0.14270(7) 0.91490(4) 0.0126(3) Uani 1.0 2 d . . .
P(4) P 0.36424(10) 0.01703(7) 0.80845(4) 0.0145(3) Uani 1.0 2 d . . .
P(5) P 0.29971(11) 0.84273(7) 0.43237(5) 0.0209(4) Uani 1.0 2 d . . .
P(6) P 0.25473(10) 0.70597(7) 0.49926(4) 0.0159(3) Uani 1.0 2 d . . .
P(7) P 0.19693(10) 0.65246(7) 0.41963(4) 0.0152(3) Uani 1.0 2 d . . .
P(8) P 0.34814(10) 0.53622(7) 0.30838(4) 0.0165(3) Uani 1.0 2 d . . .
C(1) C 0.3495(5) 0.3284(3) 0.97761(17) 0.0231(14) Uani 1.0 2 d . . .
C(2) C 0.3740(4) 0.2428(3) 1.00254(17) 0.0203(13) Uani 1.0 2 d . . .
C(3) C 0.3117(4) 0.1058(3) 0.99935(15) 0.0144(11) Uani 1.0 2 d . . .
C(4) C 0.3764(4) 0.0583(3) 1.03946(16) 0.0182(12) Uani 1.0 2 d . . .
C(5) C 0.4078(4) -0.0202(3) 1.04686(16) 0.0199(12) Uani 1.0 2 d . . .
C(6) C 0.3730(4) -0.0528(3) 1.01512(16) 0.0178(12) Uani 1.0 2 d . . .
C(7) C 0.3087(4) -0.0060(3) 0.97525(15) 0.0141(11) Uani 1.0 2 d . . .
C(8) C 0.2811(4) 0.0733(3) 0.96667(15) 0.0127(11) Uani 1.0 2 d . . .
C(9) C 0.2873(4) 0.1172(3) 0.86631(15) 0.0157(12) Uani 1.0 2 d . . .
C(10) C 0.3196(4) 0.0340(3) 0.86472(15) 0.0151(11) Uani 1.0 2 d . . .
C(11) C 0.4429(4) 0.3104(3) 0.89401(17) 0.0211(12) Uani 1.0 2 d . . .
C(12) C 0.4791(5) 0.2393(3) 0.88596(18) 0.0255(14) Uani 1.0 2 d . . .
C(13) C 0.5908(5) 0.2125(4) 0.8723(2) 0.0324(16) Uani 1.0 2 d . . .
C(14) C 0.6658(5) 0.2574(4) 0.86700(19) 0.0310(15) Uani 1.0 2 d . . .
C(15) C 0.6307(5) 0.3285(4) 0.8743(3) 0.0383(17) Uani 1.0 2 d . . .
C(16) C 0.5202(5) 0.3559(4) 0.8874(3) 0.0337(16) Uani 1.0 2 d . . .
C(17) C 0.2559(5) 0.4429(3) 0.8933(2) 0.0272(14) Uani 1.0 2 d . . .
C(18) C 0.2267(6) 0.4699(4) 0.8461(3) 0.0401(18) Uani 1.0 2 d . . .
C(19) C 0.1755(6) 0.5484(4) 0.8259(3) 0.0458(19) Uani 1.0 2 d . . .
C(20) C 0.1572(6) 0.5984(4) 0.8521(3) 0.046(2) Uani 1.0 2 d . . .
C(21) C 0.1869(8) 0.5727(4) 0.8975(3) 0.072(3) Uani 1.0 2 d . . .
C(22) C 0.2351(8) 0.4941(4) 0.9190(3) 0.061(3) Uani 1.0 2 d . . .
C(23) C 0.1668(5) 0.2073(3) 1.04254(17) 0.0219(13) Uani 1.0 2 d . . .
C(24) C 0.1536(5) 0.2656(4) 1.06456(19) 0.0301(15) Uani 1.0 2 d . . .
C(25) C 0.0779(6) 0.2698(4) 1.1002(3) 0.044(2) Uani 1.0 2 d . . .
C(26) C 0.0165(6) 0.2171(5) 1.1141(3) 0.051(3) Uani 1.0 2 d . . .
C(27) C 0.0301(5) 0.1569(4) 1.0935(2) 0.0328(16) Uani 1.0 2 d . . .
C(28) C 0.1061(5) 0.1526(3) 1.05859(17) 0.0241(14) Uani 1.0 2 d . . .
C(29) C 0.0799(4) 0.1053(3) 0.91138(16) 0.0152(11) Uani 1.0 2 d . . .
C(30) C 0.0156(4) 0.0886(3) 0.94994(17) 0.0204(13) Uani 1.0 2 d . . .
C(31) C -0.0840(5) 0.0670(3) 0.94845(18) 0.0231(13) Uani 1.0 2 d . . .
C(32) C -0.1208(4) 0.0591(3) 0.90751(18) 0.0235(13) Uani 1.0 2 d . . .
C(33) C -0.0583(5) 0.0741(3) 0.86827(18) 0.0257(14) Uani 1.0 2 d . . .
C(34) C 0.0410(4) 0.0979(3) 0.87015(16) 0.0196(12) Uani 1.0 2 d . . .
C(35) C 0.4930(4) 0.0519(3) 0.79474(17) 0.0185(12) Uani 1.0 2 d . . .
C(36) C 0.5074(5) 0.1010(3) 0.75243(17) 0.0224(13) Uani 1.0 2 d . . .
C(37) C 0.6104(5) 0.1197(4) 0.7429(2) 0.0309(16) Uani 1.0 2 d . . .
C(38) C 0.6989(5) 0.0890(4) 0.7758(2) 0.0349(17) Uani 1.0 2 d . . .
C(39) C 0.6870(5) 0.0387(4) 0.8179(2) 0.0338(17) Uani 1.0 2 d . . .
C(40) C 0.5844(5) 0.0204(3) 0.82735(17) 0.0234(14) Uani 1.0 2 d . . .
C(41) C 0.2502(4) 0.0855(3) 0.76811(16) 0.0202(12) Uani 1.0 2 d . . .
C(42) C 0.1631(5) 0.0594(3) 0.75415(17) 0.0248(14) Uani 1.0 2 d . . .
C(43) C 0.0741(5) 0.1100(4) 0.72434(19) 0.0329(16) Uani 1.0 2 d . . .
C(44) C 0.0716(5) 0.1861(4) 0.70838(19) 0.0309(15) Uani 1.0 2 d . . .
C(45) C 0.1540(5) 0.2132(3) 0.72350(17) 0.0263(14) Uani 1.0 2 d . . .
C(46) C 0.2433(5) 0.1638(3) 0.75357(16) 0.0202(12) Uani 1.0 2 d . . .
C(47) C -0.0264(4) 0.3588(3) 0.88267(19) 0.0244(13) Uani 1.0 2 d . . .
C(48) C 0.0136(5) 0.3918(3) 0.91275(19) 0.0256(14) Uani 1.0 2 d . . .
C(49) C 0.0210(5) 0.3417(3) 0.95806(19) 0.0262(14) Uani 1.0 2 d . . .
C(50) C -0.0157(4) 0.2783(3) 0.95394(19) 0.0246(13) Uani 1.0 2 d . . .
C(51) C -0.0433(4) 0.2881(3) 0.90761(19) 0.0258(14) Uani 1.0 2 d . . .
C(52) C 0.3826(6) -0.2150(3) 0.78764(19) 0.0301(16) Uani 1.0 2 d . . .
C(53) C 0.4915(6) -0.2352(3) 0.80854(19) 0.0325(16) Uani 1.0 2 d . . .
C(54) C 0.5655(6) -0.1860(4) 0.7954(2) 0.0366(17) Uani 1.0 2 d . . .
C(55) C 0.5327(6) -0.1205(4) 0.7572(2) 0.0345(17) Uani 1.0 2 d . . .
C(56) C 0.4224(6) -0.0985(4) 0.73587(17) 0.0313(16) Uani 1.0 2 d . . .
C(57) C 0.3461(6) -0.1455(4) 0.75139(19) 0.0313(16) Uani 1.0 2 d . . .
C(58) C 0.2998(7) -0.2621(4) 0.8053(3) 0.047(2) Uani 1.0 2 d . . .
C(59) C 0.5279(7) -0.3060(4) 0.8475(3) 0.055(3) Uani 1.0 2 d . . .
C(60) C 0.6808(6) -0.2057(5) 0.8208(3) 0.059(3) Uani 1.0 2 d . . .
C(61) C 0.6219(8) -0.0775(5) 0.7389(3) 0.071(3) Uani 1.0 2 d . . .
C(62) C 0.3906(7) -0.0280(4) 0.6957(2) 0.048(2) Uani 1.0 2 d . . .
C(63) C 0.2284(7) -0.1261(5) 0.7287(3) 0.055(3) Uani 1.0 2 d . . .
C(64) C 0.9476(8) -0.1106(5) 0.7815(3) 0.068(3) Uani 1.0 2 d . . .
C(65) C 0.7278(8) 0.7190(6) 0.5462(3) 0.081(4) Uani 1.0 2 d . . .
C(66) C 0.7211(7) 0.2362(4) 1.0480(3) 0.050(2) Uani 1.0 2 d . . .
C(67) C 0.7242(15) 0.9798(10) 0.4370(7) 0.059(4) Uiso 0.5750 2 d . . .
C(68) C 0.668(3) 0.9759(18) 0.4512(11) 0.097(9) Uiso 0.4250 2 d . . .
C(69) C 0.7384(9) 0.4659(7) 0.9473(5) 0.066(4) Uani 0.8500 2 d . . .
C(70) C 0.762(3) 0.4910(14) 0.9423(18) 0.045(15) Uiso 0.1500 2 d . . .
C(71) C 0.3585(5) 0.8204(3) 0.49142(18) 0.0240(14) Uani 1.0 2 d . . .
C(72) C 0.3815(4) 0.7343(3) 0.51173(17) 0.0210(13) Uani 1.0 2 d . . .
C(73) C 0.3109(4) 0.6039(3) 0.50390(16) 0.0168(12) Uani 1.0 2 d . . .
C(74) C 0.3776(4) 0.5536(3) 0.54137(16) 0.0189(12) Uani 1.0 2 d . . .
C(75) C 0.4086(4) 0.4757(3) 0.54549(16) 0.0187(12) Uani 1.0 2 d . . .
C(76) C 0.3692(4) 0.4489(3) 0.51265(17) 0.0203(12) Uani 1.0 2 d . . .
C(77) C 0.3034(4) 0.4995(3) 0.47462(16) 0.0180(12) Uani 1.0 2 d . . .
C(78) C 0.2762(4) 0.5777(3) 0.46896(15) 0.0159(11) Uani 1.0 2 d . . .
C(79) C 0.2787(4) 0.6334(3) 0.36886(16) 0.0186(12) Uani 1.0 2 d . . .
C(80) C 0.3097(4) 0.5512(3) 0.36538(16) 0.0184(12) Uani 1.0 2 d . . .
C(81) C 0.4333(4) 0.8206(3) 0.40164(17) 0.0218(13) Uani 1.0 2 d . . .
C(82) C 0.4708(5) 0.7487(4) 0.39347(19) 0.0281(15) Uani 1.0 2 d . . .
C(83) C 0.5782(5) 0.7237(4) 0.3763(2) 0.0333(16) Uani 1.0 2 d . . .
C(84) C 0.6510(5) 0.7702(4) 0.3683(2) 0.0347(16) Uani 1.0 2 d . . .
C(85) C 0.6132(5) 0.8422(4) 0.3752(3) 0.0410(18) Uani 1.0 2 d . . .
C(86) C 0.5060(5) 0.8677(4) 0.3919(3) 0.0343(16) Uani 1.0 2 d . . .
C(87) C 0.2542(5) 0.9471(4) 0.4157(3) 0.0338(16) Uani 1.0 2 d . . .
C(88) C 0.2377(6) 0.9877(4) 0.3702(3) 0.050(2) Uani 1.0 2 d . . .
C(89) C 0.1896(7) 1.0669(5) 0.3576(3) 0.067(3) Uani 1.0 2 d . . .
C(90) C 0.1583(7) 1.1056(4) 0.3921(3) 0.059(3) Uani 1.0 2 d . . .
C(91) C 0.1699(8) 1.0659(5) 0.4362(4) 0.069(3) Uani 1.0 2 d . . .
C(92) C 0.2181(7) 0.9874(4) 0.4485(3) 0.056(3) Uani 1.0 2 d . . .
C(93) C 0.1805(5) 0.6985(3) 0.55429(17) 0.0238(13) Uani 1.0 2 d . . .
C(94) C 0.1754(5) 0.7513(4) 0.57983(19) 0.0318(16) Uani 1.0 2 d . . .
C(95) C 0.1133(6) 0.7476(4) 0.6194(2) 0.0431(18) Uani 1.0 2 d . . .
C(96) C 0.0541(6) 0.6936(5) 0.6338(3) 0.049(2) Uani 1.0 2 d . . .
C(97) C 0.0586(5) 0.6404(4) 0.6091(2) 0.0389(17) Uani 1.0 2 d . . .
C(98) C 0.1204(5) 0.6430(4) 0.56934(19) 0.0284(15) Uani 1.0 2 d . . .
C(99) C 0.0732(4) 0.6166(3) 0.41406(16) 0.0183(12) Uani 1.0 2 d . . .
C(100) C 0.0126(5) 0.5938(3) 0.45334(18) 0.0239(13) Uani 1.0 2 d . . .
C(101) C -0.0866(5) 0.5709(4) 0.45019(19) 0.0275(14) Uani 1.0 2 d . . .
C(102) C -0.1264(5) 0.5715(3) 0.4082(2) 0.0276(14) Uani 1.0 2 d . . .
C(103) C -0.0683(5) 0.5941(3) 0.36879(19) 0.0269(14) Uani 1.0 2 d . . .
C(104) C 0.0297(4) 0.6178(3) 0.37140(17) 0.0212(13) Uani 1.0 2 d . . .
C(105) C 0.4776(4) 0.5683(3) 0.29469(16) 0.0184(12) Uani 1.0 2 d . . .
C(106) C 0.4933(5) 0.6197(3) 0.25389(18) 0.0228(13) Uani 1.0 2 d . . .
C(107) C 0.5980(5) 0.6363(4) 0.24453(19) 0.0301(15) Uani 1.0 2 d . . .
C(108) C 0.6891(5) 0.6024(4) 0.2756(2) 0.0361(17) Uani 1.0 2 d . . .
C(109) C 0.6773(5) 0.5489(4) 0.3164(2) 0.0325(16) Uani 1.0 2 d . . .
C(110) C 0.5727(5) 0.5329(3) 0.32590(17) 0.0242(14) Uani 1.0 2 d . . .
C(111) C 0.2332(4) 0.6066(3) 0.27073(15) 0.0184(12) Uani 1.0 2 d . . .
C(112) C 0.1419(4) 0.5826(3) 0.25976(16) 0.0224(13) Uani 1.0 2 d . . .
C(113) C 0.0479(5) 0.6347(4) 0.23322(18) 0.0289(15) Uani 1.0 2 d . . .
C(114) C 0.0454(5) 0.7100(4) 0.21676(18) 0.0311(15) Uani 1.0 2 d . . .
C(115) C 0.1350(5) 0.7359(4) 0.22851(18) 0.0279(14) Uani 1.0 2 d . . .
C(116) C 0.2273(5) 0.6849(3) 0.25600(16) 0.0216(13) Uani 1.0 2 d . . .
C(117) C -0.0344(5) 0.8654(3) 0.3990(2) 0.0289(14) Uani 1.0 2 d . . .
C(118) C 0.0113(5) 0.8959(3) 0.4297(2) 0.0299(15) Uani 1.0 2 d . . .
C(119) C 0.0221(5) 0.8422(4) 0.47391(19) 0.0301(15) Uani 1.0 2 d . . .
C(120) C -0.0146(5) 0.7781(4) 0.4694(2) 0.0308(15) Uani 1.0 2 d . . .
C(121) C -0.0498(5) 0.7950(4) 0.4224(2) 0.0296(15) Uani 1.0 2 d . . .
C(122) C 0.3559(6) 0.3030(4) 0.28914(19) 0.0336(17) Uani 1.0 2 d . . .
C(123) C 0.4695(6) 0.2908(4) 0.30362(19) 0.0370(17) Uani 1.0 2 d . . .
C(124) C 0.5330(5) 0.3463(4) 0.28350(19) 0.0323(16) Uani 1.0 2 d . . .
C(125) C 0.4811(6) 0.4100(4) 0.24714(18) 0.0337(17) Uani 1.0 2 d . . .
C(126) C 0.3629(5) 0.4224(3) 0.23186(17) 0.0275(14) Uani 1.0 2 d . . .
C(127) C 0.3008(6) 0.3709(4) 0.25470(19) 0.0312(16) Uani 1.0 2 d . . .
C(128) C 0.2860(7) 0.2481(4) 0.3111(3) 0.052(3) Uani 1.0 2 d . . .
C(129) C 0.5283(8) 0.2208(4) 0.3427(3) 0.059(3) Uani 1.0 2 d . . .
C(130) C 0.6502(6) 0.3334(5) 0.3013(3) 0.056(3) Uani 1.0 2 d . . .
C(131) C 0.5503(7) 0.4617(5) 0.2211(3) 0.052(3) Uani 1.0 2 d . . .
C(132) C 0.3127(7) 0.4891(4) 0.1914(2) 0.051(2) Uani 1.0 2 d . . .
C(133) C 0.1775(6) 0.3850(5) 0.2409(3) 0.049(3) Uani 1.0 2 d . . .
H(1) H 0.4168 0.3446 0.9773 0.0297 Uiso 1.0 2 calc R . .
H(2) H 0.2913 0.3575 0.9924 0.0299 Uiso 1.0 2 calc R . .
H(3) H 0.3823 0.2357 1.0346 0.0256 Uiso 1.0 2 calc R . .
H(4) H 0.4423 0.2152 0.9918 0.0256 Uiso 1.0 2 calc R . .
H(5) H 0.3983 0.0802 1.0613 0.0223 Uiso 1.0 2 calc R . .
H(6) H 0.4528 -0.0520 1.0734 0.0217 Uiso 1.0 2 calc R . .
H(7) H 0.3929 -0.1066 1.0206 0.0204 Uiso 1.0 2 calc R . .
H(8) H 0.2841 -0.0282 0.9542 0.0166 Uiso 1.0 2 calc R . .
H(9) H 0.2442 0.1467 0.8389 0.0194 Uiso 1.0 2 calc R . .
H(10) H 0.3565 0.1311 0.8668 0.0195 Uiso 1.0 2 calc R . .
H(11) H 0.2551 0.0150 0.8733 0.0177 Uiso 1.0 2 calc R . .
H(12) H 0.3810 0.0064 0.8863 0.0178 Uiso 1.0 2 calc R . .
H(13) H 0.4279 0.2084 0.8897 0.0316 Uiso 1.0 2 calc R . .
H(14) H 0.6150 0.1636 0.8667 0.0399 Uiso 1.0 2 calc R . .
H(15) H 0.7417 0.2389 0.8582 0.0324 Uiso 1.0 2 calc R . .
H(16) H 0.6825 0.3591 0.8706 0.0442 Uiso 1.0 2 calc R . .
H(17) H 0.4961 0.4056 0.8918 0.0384 Uiso 1.0 2 calc R . .
H(18) H 0.2414 0.4352 0.8277 0.0444 Uiso 1.0 2 calc R . .
H(19) H 0.1540 0.5660 0.7942 0.0486 Uiso 1.0 2 calc R . .
H(20) H 0.1235 0.6512 0.8387 0.0520 Uiso 1.0 2 calc R . .
H(21) H 0.1754 0.6083 0.9153 0.0841 Uiso 1.0 2 calc R . .
H(22) H 0.2525 0.4773 0.9510 0.0722 Uiso 1.0 2 calc R . .
H(23) H 0.1960 0.3021 1.0552 0.0378 Uiso 1.0 2 calc R . .
H(24) H 0.0689 0.3093 1.1150 0.0584 Uiso 1.0 2 calc R . .
H(25) H -0.0361 0.2214 1.1379 0.0646 Uiso 1.0 2 calc R . .
H(26) H -0.0117 0.1202 1.1034 0.0405 Uiso 1.0 2 calc R . .
H(27) H 0.1176 0.1114 1.0451 0.0295 Uiso 1.0 2 calc R . .
H(28) H 0.0410 0.0923 0.9783 0.0247 Uiso 1.0 2 calc R . .
H(29) H -0.1268 0.0575 0.9752 0.0279 Uiso 1.0 2 calc R . .
H(30) H -0.1883 0.0436 0.9063 0.0280 Uiso 1.0 2 calc R . .
H(31) H -0.0826 0.0683 0.8404 0.0315 Uiso 1.0 2 calc R . .
H(32) H 0.0824 0.1091 0.8432 0.0242 Uiso 1.0 2 calc R . .
H(33) H 0.4462 0.1216 0.7301 0.0274 Uiso 1.0 2 calc R . .
H(34) H 0.6198 0.1530 0.7143 0.0388 Uiso 1.0 2 calc R . .
H(35) H 0.7689 0.1023 0.7697 0.0484 Uiso 1.0 2 calc R . .
H(36) H 0.7491 0.0172 0.8398 0.0424 Uiso 1.0 2 calc R . .
H(37) H 0.5757 -0.0134 0.8559 0.0293 Uiso 1.0 2 calc R . .
H(38) H 0.1649 0.0072 0.7650 0.0291 Uiso 1.0 2 calc R . .
H(39) H 0.0154 0.0922 0.7150 0.0390 Uiso 1.0 2 calc R . .
H(40) H 0.0131 0.2200 0.6870 0.0337 Uiso 1.0 2 calc R . .
H(41) H 0.1498 0.2659 0.7133 0.0291 Uiso 1.0 2 calc R . .
H(42) H 0.2989 0.1828 0.7642 0.0234 Uiso 1.0 2 calc R . .
H(43) H -0.0400 0.3805 0.8506 0.0275 Uiso 1.0 2 calc R . .
H(44) H 0.0325 0.4389 0.9046 0.0298 Uiso 1.0 2 calc R . .
H(45) H 0.0455 0.3494 0.9854 0.0306 Uiso 1.0 2 calc R . .
H(46) H -0.0207 0.2361 0.9785 0.0274 Uiso 1.0 2 calc R . .
H(47) H -0.0686 0.2538 0.8954 0.0307 Uiso 1.0 2 calc R . .
H(48) H 0.3385 -0.3145 0.8101 0.0624 Uiso 1.0 2 calc R . .
H(49) H 0.2709 -0.2530 0.8334 0.0623 Uiso 1.0 2 calc R . .
H(50) H 0.2384 -0.2483 0.7835 0.0624 Uiso 1.0 2 calc R . .
H(51) H 0.5471 -0.2930 0.8738 0.0606 Uiso 1.0 2 calc R . .
H(52) H 0.5926 -0.3407 0.8393 0.0608 Uiso 1.0 2 calc R . .
H(53) H 0.4669 -0.3291 0.8541 0.0608 Uiso 1.0 2 calc R . .
H(54) H 0.7040 -0.1605 0.8173 0.0716 Uiso 1.0 2 calc R . .
H(55) H 0.7363 -0.2406 0.8084 0.0716 Uiso 1.0 2 calc R . .
H(56) H 0.6737 -0.2281 0.8524 0.0717 Uiso 1.0 2 calc R . .
H(57) H 0.6083 -0.0338 0.7501 0.1008 Uiso 1.0 2 calc R . .
H(58) H 0.6162 -0.0623 0.7063 0.1008 Uiso 1.0 2 calc R . .
H(59) H 0.6962 -0.1098 0.7487 0.1008 Uiso 1.0 2 calc R . .
H(60) H 0.3109 -0.0145 0.6888 0.0584 Uiso 1.0 2 calc R . .
H(61) H 0.4316 -0.0382 0.6698 0.0585 Uiso 1.0 2 calc R . .
H(62) H 0.4096 0.0128 0.7033 0.0586 Uiso 1.0 2 calc R . .
H(63) H 0.2182 -0.1700 0.7218 0.0688 Uiso 1.0 2 calc R . .
H(64) H 0.1709 -0.1095 0.7486 0.0687 Uiso 1.0 2 calc R . .
H(65) H 0.2230 -0.0867 0.7011 0.0689 Uiso 1.0 2 calc R . .
H(69) H 0.8849 -0.1061 0.8012 0.0838 Uiso 1.0 2 calc R . .
H(70) H 1.0146 -0.1128 0.7975 0.0838 Uiso 1.0 2 calc R . .
H(71) H 0.4277 0.8346 0.4909 0.0322 Uiso 1.0 2 calc R . .
H(72) H 0.3050 0.8469 0.5091 0.0319 Uiso 1.0 2 calc R . .
H(73) H 0.3947 0.7219 0.5439 0.0255 Uiso 1.0 2 calc R . .
H(74) H 0.4465 0.7084 0.4984 0.0255 Uiso 1.0 2 calc R . .
H(75) H 0.4023 0.5725 0.5642 0.0217 Uiso 1.0 2 calc R . .
H(76) H 0.4562 0.4412 0.5706 0.0210 Uiso 1.0 2 calc R . .
H(77) H 0.3871 0.3957 0.5160 0.0233 Uiso 1.0 2 calc R . .
H(78) H 0.2769 0.4803 0.4524 0.0220 Uiso 1.0 2 calc R . .
H(79) H 0.2341 0.6648 0.3422 0.0239 Uiso 1.0 2 calc R . .
H(80) H 0.3479 0.6472 0.3696 0.0237 Uiso 1.0 2 calc R . .
H(81) H 0.2458 0.5319 0.3747 0.0236 Uiso 1.0 2 calc R . .
H(82) H 0.3730 0.5229 0.3859 0.0236 Uiso 1.0 2 calc R . .
H(83) H 0.4219 0.7160 0.3998 0.0350 Uiso 1.0 2 calc R . .
H(84) H 0.6013 0.6753 0.3701 0.0393 Uiso 1.0 2 calc R . .
H(85) H 0.7260 0.7530 0.3582 0.0380 Uiso 1.0 2 calc R . .
H(86) H 0.6618 0.8750 0.3683 0.0451 Uiso 1.0 2 calc R . .
H(87) H 0.4824 0.9171 0.3967 0.0398 Uiso 1.0 2 calc R . .
H(88) H 0.2595 0.9616 0.3471 0.0531 Uiso 1.0 2 calc R . .
H(89) H 0.1780 1.0942 0.3261 0.0681 Uiso 1.0 2 calc R . .
H(90) H 0.1293 1.1595 0.3840 0.0646 Uiso 1.0 2 calc R . .
H(91) H 0.1452 1.0915 0.4594 0.0791 Uiso 1.0 2 calc R . .
H(92) H 0.2266 0.9604 0.4800 0.0635 Uiso 1.0 2 calc R . .
H(93) H 0.2146 0.7896 0.5700 0.0378 Uiso 1.0 2 calc R . .
H(94) H 0.1116 0.7829 0.6368 0.0483 Uiso 1.0 2 calc R . .
H(95) H 0.0103 0.6926 0.6604 0.0539 Uiso 1.0 2 calc R . .
H(96) H 0.0193 0.6023 0.6194 0.0425 Uiso 1.0 2 calc R . .
H(97) H 0.1221 0.6072 0.5524 0.0344 Uiso 1.0 2 calc R . .
H(98) H 0.0393 0.5938 0.4824 0.0287 Uiso 1.0 2 calc R . .
H(99) H -0.1262 0.5552 0.4770 0.0327 Uiso 1.0 2 calc R . .
H(100) H -0.1939 0.5564 0.4061 0.0330 Uiso 1.0 2 calc R . .
H(101) H -0.0954 0.5935 0.3400 0.0323 Uiso 1.0 2 calc R . .
H(102) H 0.0673 0.6348 0.3442 0.0256 Uiso 1.0 2 calc R . .
H(103) H 0.4314 0.6439 0.2321 0.0280 Uiso 1.0 2 calc R . .
H(104) H 0.6066 0.6713 0.2165 0.0371 Uiso 1.0 2 calc R . .
H(105) H 0.7596 0.6150 0.2694 0.0459 Uiso 1.0 2 calc R . .
H(106) H 0.7405 0.5239 0.3375 0.0407 Uiso 1.0 2 calc R . .
H(107) H 0.5649 0.4975 0.3539 0.0294 Uiso 1.0 2 calc R . .
H(108) H 0.1432 0.5304 0.2704 0.0260 Uiso 1.0 2 calc R . .
H(109) H -0.0146 0.6178 0.2265 0.0341 Uiso 1.0 2 calc R . .
H(110) H -0.0167 0.7446 0.1974 0.0336 Uiso 1.0 2 calc R . .
H(111) H 0.1324 0.7882 0.2177 0.0312 Uiso 1.0 2 calc R . .
H(112) H 0.2864 0.7029 0.2648 0.0252 Uiso 1.0 2 calc R . .
H(113) H -0.0518 0.8893 0.3674 0.0317 Uiso 1.0 2 calc R . .
H(114) H 0.0311 0.9428 0.4224 0.0329 Uiso 1.0 2 calc R . .
H(115) H 0.0488 0.8478 0.5015 0.0337 Uiso 1.0 2 calc R . .
H(116) H -0.0152 0.7335 0.4929 0.0352 Uiso 1.0 2 calc R . .
H(117) H -0.0791 0.7633 0.4093 0.0341 Uiso 1.0 2 calc R . .
H(118) H 0.3347 0.2029 0.3302 0.0692 Uiso 1.0 2 calc R . .
H(119) H 0.2291 0.2714 0.3290 0.0692 Uiso 1.0 2 calc R . .
H(120) H 0.2505 0.2358 0.2879 0.0691 Uiso 1.0 2 calc R . .
H(121) H 0.6083 0.2147 0.3429 0.0653 Uiso 1.0 2 calc R . .
H(122) H 0.4991 0.2280 0.3711 0.0652 Uiso 1.0 2 calc R . .
H(123) H 0.5135 0.1765 0.3380 0.0651 Uiso 1.0 2 calc R . .
H(124) H 0.6665 0.3809 0.2972 0.0678 Uiso 1.0 2 calc R . .
H(125) H 0.6562 0.3075 0.3330 0.0676 Uiso 1.0 2 calc R . .
H(126) H 0.7032 0.3034 0.2852 0.0677 Uiso 1.0 2 calc R . .
H(127) H 0.6259 0.4447 0.2340 0.0697 Uiso 1.0 2 calc R . .
H(128) H 0.5161 0.5122 0.2230 0.0699 Uiso 1.0 2 calc R . .
H(129) H 0.5523 0.4607 0.1899 0.0698 Uiso 1.0 2 calc R . .
H(130) H 0.3670 0.4918 0.1680 0.0560 Uiso 1.0 2 calc R . .
H(131) H 0.2458 0.4823 0.1799 0.0560 Uiso 1.0 2 calc R . .
H(132) H 0.2937 0.5349 0.2007 0.0559 Uiso 1.0 2 calc R . .
H(133) H 0.1488 0.4360 0.2229 0.0635 Uiso 1.0 2 calc R . .
H(134) H 0.1712 0.3511 0.2236 0.0636 Uiso 1.0 2 calc R . .
H(135) H 0.1346 0.3768 0.2677 0.0636 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru(1) Cl(2) 2.4214(19) yes . .
Ru(1) Cl(3) 2.4297(19) yes . .
Ru(1) P(4) 2.376(2) yes . .
Ru(1) C(52) 2.266(7) yes . .
Ru(1) C(53) 2.286(6) yes . .
Ru(1) C(54) 2.220(6) yes . .
Ru(1) C(55) 2.245(7) yes . .
Ru(1) C(56) 2.213(6) yes . .
Ru(1) C(57) 2.201(7) yes . .
Ru(2) Cl(5) 2.4147(19) yes . .
Ru(2) Cl(6) 2.4216(19) yes . .
Ru(2) P(8) 2.372(2) yes . .
Ru(2) C(122) 2.268(8) yes . .
Ru(2) C(123) 2.246(6) yes . .
Ru(2) C(124) 2.202(6) yes . .
Ru(2) C(125) 2.230(6) yes . .
Ru(2) C(126) 2.254(6) yes . .
Ru(2) C(127) 2.213(7) yes . .
Mo(1) Cl(1) 2.544(2) yes . .
Mo(1) P(1) 2.450(2) yes . .
Mo(1) P(2) 2.3843(17) yes . .
Mo(1) P(3) 2.443(2) yes . .
Mo(1) C(47) 2.407(5) yes . .
Mo(1) C(48) 2.353(5) yes . .
Mo(1) C(49) 2.264(6) yes . .
Mo(1) C(50) 2.260(6) yes . .
Mo(1) C(51) 2.348(6) yes . .
Mo(2) Cl(4) 2.552(2) yes . .
Mo(2) P(5) 2.447(2) yes . .
Mo(2) P(6) 2.3899(16) yes . .
Mo(2) P(7) 2.447(2) yes . .
Mo(2) C(117) 2.409(5) yes . .
Mo(2) C(118) 2.351(6) yes . .
Mo(2) C(119) 2.274(6) yes . .
Mo(2) C(120) 2.283(6) yes . .
Mo(2) C(121) 2.369(6) yes . .
Cl(7) C(64) 1.875(11) yes . .
Cl(8) C(64) 1.745(8) yes . .
Cl(9) C(65) 1.780(10) yes . .
Cl(10) C(65) 1.304(19) yes . .
Cl(11) C(65) 1.966(12) yes . .
Cl(12) C(65) 1.512(15) yes . .
Cl(13) C(66) 1.857(9) yes . .
Cl(14) C(66) 1.603(14) yes . .
Cl(15) C(66) 1.839(8) yes . .
Cl(16) C(66) 1.580(14) yes . .
Cl(17) C(67) 1.717(18) yes . .
Cl(18) C(67) 1.82(3) yes . .
Cl(19) C(68) 1.98(4) yes . .
Cl(20) C(68) 1.78(4) yes . .
Cl(21) C(69) 1.792(11) yes . .
Cl(22) C(69) 1.784(14) yes . .
Cl(23) C(70) 1.76(4) yes . .
Cl(24) C(70) 1.78(5) yes . .
P(1) C(1) 1.840(6) yes . .
P(1) C(11) 1.851(5) yes . .
P(1) C(17) 1.843(5) yes . .
P(2) C(2) 1.866(6) yes . .
P(2) C(3) 1.827(5) yes . .
P(2) C(23) 1.855(6) yes . .
P(3) C(8) 1.851(4) yes . .
P(3) C(9) 1.858(5) yes . .
P(3) C(29) 1.841(6) yes . .
P(4) C(10) 1.854(5) yes . .
P(4) C(35) 1.854(6) yes . .
P(4) C(41) 1.845(5) yes . .
P(5) C(71) 1.851(6) yes . .
P(5) C(81) 1.846(6) yes . .
P(5) C(87) 1.833(6) yes . .
P(6) C(72) 1.848(6) yes . .
P(6) C(73) 1.834(6) yes . .
P(6) C(93) 1.857(6) yes . .
P(7) C(78) 1.845(4) yes . .
P(7) C(79) 1.864(6) yes . .
P(7) C(99) 1.844(6) yes . .
P(8) C(80) 1.848(6) yes . .
P(8) C(105) 1.834(6) yes . .
P(8) C(111) 1.824(5) yes . .
C(1) C(2) 1.544(7) yes . .
C(3) C(4) 1.418(6) yes . .
C(3) C(8) 1.407(8) yes . .
C(4) C(5) 1.387(8) yes . .
C(5) C(6) 1.406(9) yes . .
C(6) C(7) 1.408(6) yes . .
C(7) C(8) 1.399(7) yes . .
C(9) C(10) 1.530(7) yes . .
C(11) C(12) 1.383(8) yes . .
C(11) C(16) 1.416(9) yes . .
C(12) C(13) 1.404(8) yes . .
C(13) C(14) 1.386(10) yes . .
C(14) C(15) 1.373(10) yes . .
C(15) C(16) 1.387(8) yes . .
C(17) C(18) 1.409(9) yes . .
C(17) C(22) 1.365(11) yes . .
C(18) C(19) 1.419(8) yes . .
C(19) C(20) 1.361(11) yes . .
C(20) C(21) 1.360(12) yes . .
C(21) C(22) 1.420(9) yes . .
C(23) C(24) 1.408(9) yes . .
C(23) C(28) 1.407(9) yes . .
C(24) C(25) 1.398(9) yes . .
C(25) C(26) 1.377(12) yes . .
C(26) C(27) 1.409(12) yes . .
C(27) C(28) 1.383(8) yes . .
C(29) C(30) 1.395(7) yes . .
C(29) C(34) 1.408(8) yes . .
C(30) C(31) 1.388(9) yes . .
C(31) C(32) 1.393(9) yes . .
C(32) C(33) 1.395(8) yes . .
C(33) C(34) 1.408(9) yes . .
C(35) C(36) 1.406(7) yes . .
C(35) C(40) 1.406(7) yes . .
C(36) C(37) 1.394(9) yes . .
C(37) C(38) 1.388(8) yes . .
C(38) C(39) 1.403(9) yes . .
C(39) C(40) 1.385(9) yes . .
C(41) C(42) 1.406(9) yes . .
C(41) C(46) 1.410(8) yes . .
C(42) C(43) 1.398(7) yes . .
C(43) C(44) 1.386(9) yes . .
C(44) C(45) 1.386(10) yes . .
C(45) C(46) 1.397(7) yes . .
C(47) C(48) 1.401(10) yes . .
C(47) C(51) 1.416(8) yes . .
C(48) C(49) 1.436(8) yes . .
C(49) C(50) 1.428(9) yes . .
C(50) C(51) 1.408(9) yes . .
C(52) C(53) 1.401(9) yes . .
C(52) C(57) 1.444(7) yes . .
C(52) C(58) 1.513(11) yes . .
C(53) C(54) 1.439(10) yes . .
C(53) C(59) 1.504(8) yes . .
C(54) C(55) 1.428(8) yes . .
C(54) C(60) 1.531(10) yes . .
C(55) C(56) 1.419(9) yes . .
C(55) C(61) 1.530(12) yes . .
C(56) C(57) 1.439(10) yes . .
C(56) C(62) 1.518(8) yes . .
C(57) C(63) 1.521(10) yes . .
C(71) C(72) 1.531(8) yes . .
C(73) C(74) 1.388(6) yes . .
C(73) C(78) 1.406(8) yes . .
C(74) C(75) 1.393(8) yes . .
C(75) C(76) 1.385(9) yes . .
C(76) C(77) 1.396(6) yes . .
C(77) C(78) 1.391(7) yes . .
C(79) C(80) 1.530(8) yes . .
C(81) C(82) 1.398(9) yes . .
C(81) C(86) 1.392(9) yes . .
C(82) C(83) 1.395(8) yes . .
C(83) C(84) 1.384(10) yes . .
C(84) C(85) 1.385(10) yes . .
C(85) C(86) 1.387(9) yes . .
C(87) C(88) 1.379(10) yes . .
C(87) C(92) 1.398(12) yes . .
C(88) C(89) 1.404(10) yes . .
C(89) C(90) 1.417(14) yes . .
C(90) C(91) 1.339(12) yes . .
C(91) C(92) 1.392(10) yes . .
C(93) C(94) 1.407(10) yes . .
C(93) C(98) 1.412(9) yes . .
C(94) C(95) 1.390(9) yes . .
C(95) C(96) 1.377(12) yes . .
C(96) C(97) 1.398(12) yes . .
C(97) C(98) 1.392(9) yes . .
C(99) C(100) 1.407(7) yes . .
C(99) C(104) 1.408(8) yes . .
C(100) C(101) 1.404(9) yes . .
C(101) C(102) 1.376(9) yes . .
C(102) C(103) 1.394(8) yes . .
C(103) C(104) 1.396(9) yes . .
C(105) C(106) 1.399(7) yes . .
C(105) C(110) 1.416(7) yes . .
C(106) C(107) 1.395(9) yes . .
C(107) C(108) 1.377(8) yes . .
C(108) C(109) 1.407(9) yes . .
C(109) C(110) 1.389(9) yes . .
C(111) C(112) 1.392(9) yes . .
C(111) C(116) 1.413(8) yes . .
C(112) C(113) 1.399(7) yes . .
C(113) C(114) 1.372(9) yes . .
C(114) C(115) 1.403(10) yes . .
C(115) C(116) 1.393(7) yes . .
C(117) C(118) 1.418(10) yes . .
C(117) C(121) 1.392(8) yes . .
C(118) C(119) 1.436(8) yes . .
C(119) C(120) 1.444(10) yes . .
C(120) C(121) 1.429(9) yes . .
C(122) C(123) 1.405(10) yes . .
C(122) C(127) 1.436(7) yes . .
C(122) C(128) 1.523(11) yes . .
C(123) C(124) 1.464(10) yes . .
C(123) C(129) 1.543(8) yes . .
C(124) C(125) 1.413(7) yes . .
C(124) C(130) 1.477(10) yes . .
C(125) C(126) 1.466(9) yes . .
C(125) C(131) 1.509(11) yes . .
C(126) C(127) 1.416(9) yes . .
C(126) C(132) 1.511(7) yes . .
C(127) C(133) 1.506(10) yes . .
C(1) H(1) 0.950 no . .
C(1) H(2) 0.950 no . .
C(2) H(3) 0.950 no . .
C(2) H(4) 0.950 no . .
C(4) H(5) 0.950 no . .
C(5) H(6) 0.950 no . .
C(6) H(7) 0.950 no . .
C(7) H(8) 0.950 no . .
C(9) H(9) 0.950 no . .
C(9) H(10) 0.950 no . .
C(10) H(11) 0.950 no . .
C(10) H(12) 0.950 no . .
C(12) H(13) 0.950 no . .
C(13) H(14) 0.950 no . .
C(14) H(15) 0.950 no . .
C(15) H(16) 0.950 no . .
C(16) H(17) 0.950 no . .
C(18) H(18) 0.950 no . .
C(19) H(19) 0.950 no . .
C(20) H(20) 0.950 no . .
C(21) H(21) 0.950 no . .
C(22) H(22) 0.950 no . .
C(24) H(23) 0.950 no . .
C(25) H(24) 0.950 no . .
C(26) H(25) 0.950 no . .
C(27) H(26) 0.950 no . .
C(28) H(27) 0.950 no . .
C(30) H(28) 0.950 no . .
C(31) H(29) 0.950 no . .
C(32) H(30) 0.950 no . .
C(33) H(31) 0.950 no . .
C(34) H(32) 0.950 no . .
C(36) H(33) 0.950 no . .
C(37) H(34) 0.950 no . .
C(38) H(35) 0.950 no . .
C(39) H(36) 0.950 no . .
C(40) H(37) 0.950 no . .
C(42) H(38) 0.950 no . .
C(43) H(39) 0.950 no . .
C(44) H(40) 0.950 no . .
C(45) H(41) 0.950 no . .
C(46) H(42) 0.950 no . .
C(47) H(43) 0.950 no . .
C(48) H(44) 0.950 no . .
C(49) H(45) 0.950 no . .
C(50) H(46) 0.950 no . .
C(51) H(47) 0.950 no . .
C(58) H(48) 0.950 no . .
C(58) H(49) 0.950 no . .
C(58) H(50) 0.950 no . .
C(59) H(51) 0.950 no . .
C(59) H(52) 0.950 no . .
C(59) H(53) 0.950 no . .
C(60) H(54) 0.950 no . .
C(60) H(55) 0.950 no . .
C(60) H(56) 0.950 no . .
C(61) H(57) 0.950 no . .
C(61) H(58) 0.950 no . .
C(61) H(59) 0.950 no . .
C(62) H(60) 0.950 no . .
C(62) H(61) 0.950 no . .
C(62) H(62) 0.950 no . .
C(63) H(63) 0.950 no . .
C(63) H(64) 0.950 no . .
C(63) H(65) 0.950 no . .
C(64) H(69) 0.950 no . .
C(64) H(70) 0.950 no . .
C(71) H(71) 0.950 no . .
C(71) H(72) 0.950 no . .
C(72) H(73) 0.950 no . .
C(72) H(74) 0.950 no . .
C(74) H(75) 0.950 no . .
C(75) H(76) 0.950 no . .
C(76) H(77) 0.950 no . .
C(77) H(78) 0.950 no . .
C(79) H(79) 0.950 no . .
C(79) H(80) 0.950 no . .
C(80) H(81) 0.950 no . .
C(80) H(82) 0.950 no . .
C(82) H(83) 0.950 no . .
C(83) H(84) 0.950 no . .
C(84) H(85) 0.950 no . .
C(85) H(86) 0.950 no . .
C(86) H(87) 0.950 no . .
C(88) H(88) 0.950 no . .
C(89) H(89) 0.950 no . .
C(90) H(90) 0.950 no . .
C(91) H(91) 0.950 no . .
C(92) H(92) 0.950 no . .
C(94) H(93) 0.950 no . .
C(95) H(94) 0.950 no . .
C(96) H(95) 0.950 no . .
C(97) H(96) 0.950 no . .
C(98) H(97) 0.950 no . .
C(100) H(98) 0.950 no . .
C(101) H(99) 0.950 no . .
C(102) H(100) 0.950 no . .
C(103) H(101) 0.950 no . .
C(104) H(102) 0.950 no . .
C(106) H(103) 0.950 no . .
C(107) H(104) 0.950 no . .
C(108) H(105) 0.950 no . .
C(109) H(106) 0.950 no . .
C(110) H(107) 0.950 no . .
C(112) H(108) 0.950 no . .
C(113) H(109) 0.950 no . .
C(114) H(110) 0.950 no . .
C(115) H(111) 0.950 no . .
C(116) H(112) 0.950 no . .
C(117) H(113) 0.950 no . .
C(118) H(114) 0.950 no . .
C(119) H(115) 0.950 no . .
C(120) H(116) 0.950 no . .
C(121) H(117) 0.950 no . .
C(128) H(118) 0.950 no . .
C(128) H(119) 0.950 no . .
C(128) H(120) 0.950 no . .
C(129) H(121) 0.950 no . .
C(129) H(122) 0.950 no . .
C(129) H(123) 0.950 no . .
C(130) H(124) 0.950 no . .
C(130) H(125) 0.950 no . .
C(130) H(126) 0.950 no . .
C(131) H(127) 0.950 no . .
C(131) H(128) 0.950 no . .
C(131) H(129) 0.950 no . .
C(132) H(130) 0.950 no . .
C(132) H(131) 0.950 no . .
C(132) H(132) 0.950 no . .
C(133) H(133) 0.950 no . .
C(133) H(134) 0.950 no . .
C(133) H(135) 0.950 no . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl(2) Ru(1) Cl(3) 87.53(6) yes . . .
Cl(2) Ru(1) P(4) 86.44(5) yes . . .
Cl(2) Ru(1) C(52) 115.57(14) yes . . .
Cl(2) Ru(1) C(53) 89.07(16) yes . . .
Cl(2) Ru(1) C(54) 86.51(18) yes . . .
Cl(2) Ru(1) C(55) 113.65(18) yes . . .
Cl(2) Ru(1) C(56) 150.75(18) yes . . .
Cl(2) Ru(1) C(57) 153.24(15) yes . . .
Cl(3) Ru(1) P(4) 86.21(5) yes . . .
Cl(3) Ru(1) C(52) 88.14(16) yes . . .
Cl(3) Ru(1) C(53) 111.66(17) yes . . .
Cl(3) Ru(1) C(54) 148.34(19) yes . . .
Cl(3) Ru(1) C(55) 158.31(19) yes . . .
Cl(3) Ru(1) C(56) 121.66(18) yes . . .
Cl(3) Ru(1) C(57) 91.67(18) yes . . .
P(4) Ru(1) C(52) 157.02(14) yes . . .
P(4) Ru(1) C(53) 161.37(18) yes . . .
P(4) Ru(1) C(54) 124.3(2) yes . . .
P(4) Ru(1) C(55) 99.20(18) yes . . .
P(4) Ru(1) C(56) 96.53(16) yes . . .
P(4) Ru(1) C(57) 120.21(15) yes . . .
C(52) Ru(1) C(53) 35.9(3) yes . . .
C(52) Ru(1) C(54) 66.8(3) yes . . .
C(52) Ru(1) C(55) 78.7(3) yes . . .
C(52) Ru(1) C(56) 67.8(3) yes . . .
C(52) Ru(1) C(57) 37.69(19) yes . . .
C(53) Ru(1) C(54) 37.2(3) yes . . .
C(53) Ru(1) C(55) 66.2(3) yes . . .
C(53) Ru(1) C(56) 78.9(2) yes . . .
C(53) Ru(1) C(57) 66.4(2) yes . . .
C(54) Ru(1) C(55) 37.3(2) yes . . .
C(54) Ru(1) C(56) 67.8(3) yes . . .
C(54) Ru(1) C(57) 80.2(3) yes . . .
C(55) Ru(1) C(56) 37.1(3) yes . . .
C(55) Ru(1) C(57) 67.4(3) yes . . .
C(56) Ru(1) C(57) 38.1(3) yes . . .
Cl(5) Ru(2) Cl(6) 86.53(7) yes . . .
Cl(5) Ru(2) P(8) 85.62(5) yes . . .
Cl(5) Ru(2) C(122) 111.56(14) yes . . .
Cl(5) Ru(2) C(123) 87.14(16) yes . . .
Cl(5) Ru(2) C(124) 89.45(16) yes . . .
Cl(5) Ru(2) C(125) 119.02(17) yes . . .
Cl(5) Ru(2) C(126) 156.78(15) yes . . .
Cl(5) Ru(2) C(127) 148.68(15) yes . . .
Cl(6) Ru(2) P(8) 87.12(6) yes . . .
Cl(6) Ru(2) C(122) 89.57(17) yes . . .
Cl(6) Ru(2) C(123) 115.31(19) yes . . .
Cl(6) Ru(2) C(124) 153.65(18) yes . . .
Cl(6) Ru(2) C(125) 154.34(17) yes . . .
Cl(6) Ru(2) C(126) 116.18(16) yes . . .
Cl(6) Ru(2) C(127) 89.04(17) yes . . .
P(8) Ru(2) C(122) 162.29(14) yes . . .
P(8) Ru(2) C(123) 155.9(2) yes . . .
P(8) Ru(2) C(124) 118.55(19) yes . . .
P(8) Ru(2) C(125) 96.59(18) yes . . .
P(8) Ru(2) C(126) 99.57(16) yes . . .
P(8) Ru(2) C(127) 125.12(15) yes . . .
C(122) Ru(2) C(123) 36.3(3) yes . . .
C(122) Ru(2) C(124) 67.8(3) yes . . .
C(122) Ru(2) C(125) 79.2(3) yes . . .
C(122) Ru(2) C(126) 66.5(2) yes . . .
C(122) Ru(2) C(127) 37.4(2) yes . . .
C(123) Ru(2) C(124) 38.4(3) yes . . .
C(123) Ru(2) C(125) 67.2(3) yes . . .
C(123) Ru(2) C(126) 78.9(2) yes . . .
C(123) Ru(2) C(127) 66.9(3) yes . . .
C(124) Ru(2) C(125) 37.17(19) yes . . .
C(124) Ru(2) C(126) 68.1(2) yes . . .
C(124) Ru(2) C(127) 81.0(3) yes . . .
C(125) Ru(2) C(126) 38.2(3) yes . . .
C(125) Ru(2) C(127) 68.0(3) yes . . .
C(126) Ru(2) C(127) 37.0(3) yes . . .
Cl(1) Mo(1) P(1) 79.06(5) yes . . .
Cl(1) Mo(1) P(2) 135.00(6) yes . . .
Cl(1) Mo(1) P(3) 82.39(5) yes . . .
Cl(1) Mo(1) C(47) 80.24(14) yes . . .
Cl(1) Mo(1) C(48) 98.02(14) yes . . .
Cl(1) Mo(1) C(49) 134.07(13) yes . . .
Cl(1) Mo(1) C(50) 133.47(15) yes . . .
Cl(1) Mo(1) C(51) 98.11(15) yes . . .
P(1) Mo(1) P(2) 76.96(6) yes . . .
P(1) Mo(1) P(3) 120.05(6) yes . . .
P(1) Mo(1) C(47) 113.87(15) yes . . .
P(1) Mo(1) C(48) 89.07(16) yes . . .
P(1) Mo(1) C(49) 98.18(17) yes . . .
P(1) Mo(1) C(50) 134.20(18) yes . . .
P(1) Mo(1) C(51) 146.95(14) yes . . .
P(2) Mo(1) P(3) 77.61(6) yes . . .
P(2) Mo(1) C(47) 144.56(14) yes . . .
P(2) Mo(1) C(48) 118.93(15) yes . . .
P(2) Mo(1) C(49) 86.94(14) yes . . .
P(2) Mo(1) C(50) 89.50(14) yes . . .
P(2) Mo(1) C(51) 122.19(14) yes . . .
P(3) Mo(1) C(47) 118.22(16) yes . . .
P(3) Mo(1) C(48) 150.09(16) yes . . .
P(3) Mo(1) C(49) 133.28(15) yes . . .
P(3) Mo(1) C(50) 98.57(16) yes . . .
P(3) Mo(1) C(51) 91.75(15) yes . . .
C(47) Mo(1) C(48) 34.2(3) yes . . .
C(47) Mo(1) C(49) 58.8(2) yes . . .
C(47) Mo(1) C(50) 58.19(18) yes . . .
C(47) Mo(1) C(51) 34.61(19) yes . . .
C(48) Mo(1) C(49) 36.17(18) yes . . .
C(48) Mo(1) C(50) 59.59(19) yes . . .
C(48) Mo(1) C(51) 58.5(2) yes . . .
C(49) Mo(1) C(50) 36.8(3) yes . . .
C(49) Mo(1) C(51) 60.1(3) yes . . .
C(50) Mo(1) C(51) 35.5(2) yes . . .
Cl(4) Mo(2) P(5) 78.83(6) yes . . .
Cl(4) Mo(2) P(6) 135.78(5) yes . . .
Cl(4) Mo(2) P(7) 83.67(5) yes . . .
Cl(4) Mo(2) C(117) 79.91(15) yes . . .
Cl(4) Mo(2) C(118) 96.29(15) yes . . .
Cl(4) Mo(2) C(119) 132.36(13) yes . . .
Cl(4) Mo(2) C(120) 134.51(15) yes . . .
Cl(4) Mo(2) C(121) 99.01(16) yes . . .
P(5) Mo(2) P(6) 76.70(6) yes . . .
P(5) Mo(2) P(7) 119.89(6) yes . . .
P(5) Mo(2) C(117) 115.51(16) yes . . .
P(5) Mo(2) C(118) 89.38(17) yes . . .
P(5) Mo(2) C(119) 97.91(18) yes . . .
P(5) Mo(2) C(120) 133.53(19) yes . . .
P(5) Mo(2) C(121) 147.30(16) yes . . .
P(6) Mo(2) P(7) 77.55(6) yes . . .
P(6) Mo(2) C(117) 144.15(15) yes . . .
P(6) Mo(2) C(118) 119.51(16) yes . . .
P(6) Mo(2) C(119) 87.35(14) yes . . .
P(6) Mo(2) C(120) 88.06(14) yes . . .
P(6) Mo(2) C(121) 121.06(14) yes . . .
P(7) Mo(2) C(117) 117.11(17) yes . . .
P(7) Mo(2) C(118) 149.86(17) yes . . .
P(7) Mo(2) C(119) 133.78(16) yes . . .
P(7) Mo(2) C(120) 98.41(17) yes . . .
P(7) Mo(2) C(121) 91.92(16) yes . . .
C(117) Mo(2) C(118) 34.6(3) yes . . .
C(117) Mo(2) C(119) 58.5(2) yes . . .
C(117) Mo(2) C(120) 58.59(19) yes . . .
C(117) Mo(2) C(121) 33.9(2) yes . . .
C(118) Mo(2) C(119) 36.13(19) yes . . .
C(118) Mo(2) C(120) 60.5(2) yes . . .
C(118) Mo(2) C(121) 58.2(3) yes . . .
C(119) Mo(2) C(120) 36.9(3) yes . . .
C(119) Mo(2) C(121) 59.3(3) yes . . .
C(120) Mo(2) C(121) 35.7(3) yes . . .
Mo(1) P(1) C(1) 111.06(19) yes . . .
Mo(1) P(1) C(11) 123.1(2) yes . . .
Mo(1) P(1) C(17) 114.4(2) yes . . .
C(1) P(1) C(11) 98.9(3) yes . . .
C(1) P(1) C(17) 104.2(3) yes . . .
C(11) P(1) C(17) 102.7(3) yes . . .
Mo(1) P(2) C(2) 115.12(15) yes . . .
Mo(1) P(2) C(3) 115.71(17) yes . . .
Mo(1) P(2) C(23) 116.93(16) yes . . .
C(2) P(2) C(3) 104.5(3) yes . . .
C(2) P(2) C(23) 103.5(3) yes . . .
C(3) P(2) C(23) 98.9(3) yes . . .
Mo(1) P(3) C(8) 114.20(18) yes . . .
Mo(1) P(3) C(9) 118.86(16) yes . . .
Mo(1) P(3) C(29) 114.40(15) yes . . .
C(8) P(3) C(9) 104.7(2) yes . . .
C(8) P(3) C(29) 101.2(3) yes . . .
C(9) P(3) C(29) 101.3(3) yes . . .
Ru(1) P(4) C(10) 111.62(15) yes . . .
Ru(1) P(4) C(35) 112.58(16) yes . . .
Ru(1) P(4) C(41) 116.7(2) yes . . .
C(10) P(4) C(35) 105.8(3) yes . . .
C(10) P(4) C(41) 103.7(2) yes . . .
C(35) P(4) C(41) 105.6(3) yes . . .
Mo(2) P(5) C(71) 111.3(2) yes . . .
Mo(2) P(5) C(81) 121.9(2) yes . . .
Mo(2) P(5) C(87) 115.3(2) yes . . .
C(71) P(5) C(81) 100.2(3) yes . . .
C(71) P(5) C(87) 102.6(3) yes . . .
C(81) P(5) C(87) 103.0(3) yes . . .
Mo(2) P(6) C(72) 115.70(16) yes . . .
Mo(2) P(6) C(73) 115.75(17) yes . . .
Mo(2) P(6) C(93) 118.75(16) yes . . .
C(72) P(6) C(73) 103.7(3) yes . . .
C(72) P(6) C(93) 102.1(3) yes . . .
C(73) P(6) C(93) 98.2(3) yes . . .
Mo(2) P(7) C(78) 114.09(19) yes . . .
Mo(2) P(7) C(79) 119.03(18) yes . . .
Mo(2) P(7) C(99) 114.81(16) yes . . .
C(78) P(7) C(79) 104.7(2) yes . . .
C(78) P(7) C(99) 100.9(3) yes . . .
C(79) P(7) C(99) 101.0(3) yes . . .
Ru(2) P(8) C(80) 111.65(17) yes . . .
Ru(2) P(8) C(105) 113.72(18) yes . . .
Ru(2) P(8) C(111) 115.7(2) yes . . .
C(80) P(8) C(105) 105.0(3) yes . . .
C(80) P(8) C(111) 103.1(2) yes . . .
C(105) P(8) C(111) 106.7(3) yes . . .
P(1) C(1) C(2) 106.3(4) yes . . .
P(2) C(2) C(1) 108.6(4) yes . . .
P(2) C(3) C(4) 122.9(4) yes . . .
P(2) C(3) C(8) 117.0(3) yes . . .
C(4) C(3) C(8) 119.8(5) yes . . .
C(3) C(4) C(5) 120.1(5) yes . . .
C(4) C(5) C(6) 120.0(4) yes . . .
C(5) C(6) C(7) 120.3(5) yes . . .
C(6) C(7) C(8) 119.9(5) yes . . .
P(3) C(8) C(3) 114.8(4) yes . . .
P(3) C(8) C(7) 125.4(4) yes . . .
C(3) C(8) C(7) 119.8(4) yes . . .
P(3) C(9) C(10) 118.2(4) yes . . .
P(4) C(10) C(9) 115.7(3) yes . . .
P(1) C(11) C(12) 119.2(5) yes . . .
P(1) C(11) C(16) 121.9(5) yes . . .
C(12) C(11) C(16) 118.6(5) yes . . .
C(11) C(12) C(13) 120.5(6) yes . . .
C(12) C(13) C(14) 119.9(6) yes . . .
C(13) C(14) C(15) 120.3(6) yes . . .
C(14) C(15) C(16) 120.3(7) yes . . .
C(11) C(16) C(15) 120.4(6) yes . . .
P(1) C(17) C(18) 118.1(5) yes . . .
P(1) C(17) C(22) 122.9(5) yes . . .
C(18) C(17) C(22) 118.4(5) yes . . .
C(17) C(18) C(19) 120.7(7) yes . . .
C(18) C(19) C(20) 119.6(7) yes . . .
C(19) C(20) C(21) 119.8(6) yes . . .
C(20) C(21) C(22) 121.8(8) yes . . .
C(17) C(22) C(21) 119.6(8) yes . . .
P(2) C(23) C(24) 120.3(5) yes . . .
P(2) C(23) C(28) 121.1(5) yes . . .
C(24) C(23) C(28) 118.4(5) yes . . .
C(23) C(24) C(25) 119.9(7) yes . . .
C(24) C(25) C(26) 120.4(8) yes . . .
C(25) C(26) C(27) 121.0(7) yes . . .
C(26) C(27) C(28) 118.3(7) yes . . .
C(23) C(28) C(27) 122.0(6) yes . . .
P(3) C(29) C(30) 119.8(5) yes . . .
P(3) C(29) C(34) 122.8(4) yes . . .
C(30) C(29) C(34) 117.2(5) yes . . .
C(29) C(30) C(31) 122.5(6) yes . . .
C(30) C(31) C(32) 119.6(5) yes . . .
C(31) C(32) C(33) 119.8(6) yes . . .
C(32) C(33) C(34) 119.8(6) yes . . .
C(29) C(34) C(33) 121.1(5) yes . . .
P(4) C(35) C(36) 123.6(4) yes . . .
P(4) C(35) C(40) 116.6(4) yes . . .
C(36) C(35) C(40) 119.5(5) yes . . .
C(35) C(36) C(37) 120.7(5) yes . . .
C(36) C(37) C(38) 119.0(5) yes . . .
C(37) C(38) C(39) 121.2(6) yes . . .
C(38) C(39) C(40) 119.7(5) yes . . .
C(35) C(40) C(39) 119.9(5) yes . . .
P(4) C(41) C(42) 118.7(4) yes . . .
P(4) C(41) C(46) 121.9(5) yes . . .
C(42) C(41) C(46) 119.2(5) yes . . .
C(41) C(42) C(43) 120.3(6) yes . . .
C(42) C(43) C(44) 119.9(7) yes . . .
C(43) C(44) C(45) 120.3(5) yes . . .
C(44) C(45) C(46) 120.7(6) yes . . .
C(41) C(46) C(45) 119.5(6) yes . . .
Mo(1) C(47) C(48) 70.8(3) yes . . .
Mo(1) C(47) C(51) 70.4(3) yes . . .
C(48) C(47) C(51) 109.2(5) yes . . .
Mo(1) C(48) C(47) 75.0(3) yes . . .
Mo(1) C(48) C(49) 68.5(3) yes . . .
C(47) C(48) C(49) 108.0(5) yes . . .
Mo(1) C(49) C(48) 75.3(4) yes . . .
Mo(1) C(49) C(50) 71.5(4) yes . . .
C(48) C(49) C(50) 106.4(6) yes . . .
Mo(1) C(50) C(49) 71.7(3) yes . . .
Mo(1) C(50) C(51) 75.6(3) yes . . .
C(49) C(50) C(51) 109.1(5) yes . . .
Mo(1) C(51) C(47) 75.0(3) yes . . .
Mo(1) C(51) C(50) 68.8(3) yes . . .
C(47) C(51) C(50) 107.2(6) yes . . .
Ru(1) C(52) C(53) 72.8(4) yes . . .
Ru(1) C(52) C(57) 68.7(4) yes . . .
Ru(1) C(52) C(58) 126.5(5) yes . . .
C(53) C(52) C(57) 119.5(6) yes . . .
C(53) C(52) C(58) 120.5(5) yes . . .
C(57) C(52) C(58) 119.8(6) yes . . .
Ru(1) C(53) C(52) 71.3(4) yes . . .
Ru(1) C(53) C(54) 68.9(4) yes . . .
Ru(1) C(53) C(59) 129.4(5) yes . . .
C(52) C(53) C(54) 120.7(5) yes . . .
C(52) C(53) C(59) 119.6(7) yes . . .
C(54) C(53) C(59) 119.6(6) yes . . .
Ru(1) C(54) C(53) 73.9(4) yes . . .
Ru(1) C(54) C(55) 72.3(4) yes . . .
Ru(1) C(54) C(60) 127.7(6) yes . . .
C(53) C(54) C(55) 119.4(6) yes . . .
C(53) C(54) C(60) 120.4(6) yes . . .
C(55) C(54) C(60) 120.2(7) yes . . .
Ru(1) C(55) C(54) 70.4(4) yes . . .
Ru(1) C(55) C(56) 70.2(4) yes . . .
Ru(1) C(55) C(61) 135.4(6) yes . . .
C(54) C(55) C(56) 120.4(6) yes . . .
C(54) C(55) C(61) 118.0(6) yes . . .
C(56) C(55) C(61) 121.4(6) yes . . .
Ru(1) C(56) C(55) 72.7(4) yes . . .
Ru(1) C(56) C(57) 70.5(4) yes . . .
Ru(1) C(56) C(62) 131.2(5) yes . . .
C(55) C(56) C(57) 119.3(5) yes . . .
C(55) C(56) C(62) 118.8(7) yes . . .
C(57) C(56) C(62) 121.9(6) yes . . .
Ru(1) C(57) C(52) 73.6(4) yes . . .
Ru(1) C(57) C(56) 71.4(4) yes . . .
Ru(1) C(57) C(63) 130.1(5) yes . . .
C(52) C(57) C(56) 120.2(6) yes . . .
C(52) C(57) C(63) 118.2(6) yes . . .
C(56) C(57) C(63) 121.5(5) yes . . .
Cl(7) C(64) Cl(8) 109.1(5) yes . . .
Cl(9) C(65) Cl(11) 97.0(5) yes . . .
Cl(9) C(65) Cl(12) 118.4(6) yes . . .
Cl(10) C(65) Cl(11) 132.9(8) yes . . .
Cl(10) C(65) Cl(12) 138.8(11) yes . . .
Cl(13) C(66) Cl(15) 97.1(4) yes . . .
Cl(14) C(66) Cl(16) 138.4(7) yes . . .
Cl(17) C(67) Cl(18) 106.5(10) yes . . .
Cl(19) C(68) Cl(20) 100.4(14) yes . . .
Cl(21) C(69) Cl(22) 108.1(6) yes . . .
Cl(23) C(70) Cl(24) 108.9(15) yes . . .
P(5) C(71) C(72) 107.0(5) yes . . .
P(6) C(72) C(71) 108.4(4) yes . . .
P(6) C(73) C(74) 122.3(5) yes . . .
P(6) C(73) C(78) 116.5(3) yes . . .
C(74) C(73) C(78) 121.1(5) yes . . .
C(73) C(74) C(75) 120.1(6) yes . . .
C(74) C(75) C(76) 119.3(4) yes . . .
C(75) C(76) C(77) 120.6(5) yes . . .
C(76) C(77) C(78) 120.7(6) yes . . .
P(7) C(78) C(73) 115.6(4) yes . . .
P(7) C(78) C(77) 126.4(4) yes . . .
C(73) C(78) C(77) 118.0(4) yes . . .
P(7) C(79) C(80) 116.3(4) yes . . .
P(8) C(80) C(79) 116.7(4) yes . . .
P(5) C(81) C(82) 118.2(5) yes . . .
P(5) C(81) C(86) 122.9(5) yes . . .
C(82) C(81) C(86) 118.2(5) yes . . .
C(81) C(82) C(83) 121.6(6) yes . . .
C(82) C(83) C(84) 119.4(6) yes . . .
C(83) C(84) C(85) 119.2(6) yes . . .
C(84) C(85) C(86) 121.7(7) yes . . .
C(81) C(86) C(85) 119.8(6) yes . . .
P(5) C(87) C(88) 121.1(6) yes . . .
P(5) C(87) C(92) 120.6(5) yes . . .
C(88) C(87) C(92) 117.6(6) yes . . .
C(87) C(88) C(89) 121.0(8) yes . . .
C(88) C(89) C(90) 119.3(7) yes . . .
C(89) C(90) C(91) 119.7(7) yes . . .
C(90) C(91) C(92) 120.5(9) yes . . .
C(87) C(92) C(91) 121.8(8) yes . . .
P(6) C(93) C(94) 121.1(5) yes . . .
P(6) C(93) C(98) 120.0(5) yes . . .
C(94) C(93) C(98) 118.7(5) yes . . .
C(93) C(94) C(95) 120.1(7) yes . . .
C(94) C(95) C(96) 120.9(8) yes . . .
C(95) C(96) C(97) 119.9(7) yes . . .
C(96) C(97) C(98) 120.2(7) yes . . .
C(93) C(98) C(97) 120.2(7) yes . . .
P(7) C(99) C(100) 119.0(5) yes . . .
P(7) C(99) C(104) 122.6(4) yes . . .
C(100) C(99) C(104) 118.1(5) yes . . .
C(99) C(100) C(101) 120.9(6) yes . . .
C(100) C(101) C(102) 119.9(5) yes . . .
C(101) C(102) C(103) 120.3(6) yes . . .
C(102) C(103) C(104) 120.3(6) yes . . .
C(99) C(104) C(103) 120.4(5) yes . . .
P(8) C(105) C(106) 125.0(4) yes . . .
P(8) C(105) C(110) 117.4(4) yes . . .
C(106) C(105) C(110) 117.3(5) yes . . .
C(105) C(106) C(107) 121.4(5) yes . . .
C(106) C(107) C(108) 120.6(5) yes . . .
C(107) C(108) C(109) 119.6(6) yes . . .
C(108) C(109) C(110) 119.8(5) yes . . .
C(105) C(110) C(109) 121.3(5) yes . . .
P(8) C(111) C(112) 117.8(4) yes . . .
P(8) C(111) C(116) 123.2(5) yes . . .
C(112) C(111) C(116) 118.7(4) yes . . .
C(111) C(112) C(113) 120.6(6) yes . . .
C(112) C(113) C(114) 120.5(6) yes . . .
C(113) C(114) C(115) 119.8(5) yes . . .
C(114) C(115) C(116) 120.1(6) yes . . .
C(111) C(116) C(115) 120.1(6) yes . . .
Mo(2) C(117) C(118) 70.4(3) yes . . .
Mo(2) C(117) C(121) 71.5(3) yes . . .
C(118) C(117) C(121) 109.6(6) yes . . .
Mo(2) C(118) C(117) 74.9(3) yes . . .
Mo(2) C(118) C(119) 69.0(3) yes . . .
C(117) C(118) C(119) 106.7(6) yes . . .
Mo(2) C(119) C(118) 74.9(4) yes . . .
Mo(2) C(119) C(120) 71.9(4) yes . . .
C(118) C(119) C(120) 108.3(6) yes . . .
Mo(2) C(120) C(119) 71.2(4) yes . . .
Mo(2) C(120) C(121) 75.4(4) yes . . .
C(119) C(120) C(121) 106.2(5) yes . . .
Mo(2) C(121) C(117) 74.7(4) yes . . .
Mo(2) C(121) C(120) 68.9(3) yes . . .
C(117) C(121) C(120) 109.1(6) yes . . .
Ru(2) C(122) C(123) 71.0(4) yes . . .
Ru(2) C(122) C(127) 69.3(4) yes . . .
Ru(2) C(122) C(128) 129.3(5) yes . . .
C(123) C(122) C(127) 119.9(6) yes . . .
C(123) C(122) C(128) 121.7(5) yes . . .
C(127) C(122) C(128) 118.3(6) yes . . .
Ru(2) C(123) C(122) 72.7(4) yes . . .
Ru(2) C(123) C(124) 69.2(4) yes . . .
Ru(2) C(123) C(129) 128.6(5) yes . . .
C(122) C(123) C(124) 120.7(5) yes . . .
C(122) C(123) C(129) 120.9(7) yes . . .
C(124) C(123) C(129) 118.3(7) yes . . .
Ru(2) C(124) C(123) 72.4(4) yes . . .
Ru(2) C(124) C(125) 72.5(4) yes . . .
Ru(2) C(124) C(130) 127.3(6) yes . . .
C(123) C(124) C(125) 119.0(6) yes . . .
C(123) C(124) C(130) 119.0(5) yes . . .
C(125) C(124) C(130) 122.0(7) yes . . .
Ru(2) C(125) C(124) 70.4(4) yes . . .
Ru(2) C(125) C(126) 71.8(4) yes . . .
Ru(2) C(125) C(131) 135.2(6) yes . . .
C(124) C(125) C(126) 120.2(6) yes . . .
C(124) C(125) C(131) 120.1(6) yes . . .
C(126) C(125) C(131) 119.4(5) yes . . .
Ru(2) C(126) C(125) 70.0(3) yes . . .
Ru(2) C(126) C(127) 69.9(4) yes . . .
Ru(2) C(126) C(132) 133.8(5) yes . . .
C(125) C(126) C(127) 119.2(5) yes . . .
C(125) C(126) C(132) 118.4(6) yes . . .
C(127) C(126) C(132) 122.4(6) yes . . .
Ru(2) C(127) C(122) 73.4(4) yes . . .
Ru(2) C(127) C(126) 73.1(4) yes . . .
Ru(2) C(127) C(133) 128.8(5) yes . . .
C(122) C(127) C(126) 120.7(6) yes . . .
C(122) C(127) C(133) 119.4(6) yes . . .
C(126) C(127) C(133) 119.8(5) yes . . .
P(1) C(1) H(1) 110.270 no . . .
P(1) C(1) H(2) 110.216 no . . .
C(2) C(1) H(1) 110.294 no . . .
C(2) C(1) H(2) 110.210 no . . .
H(1) C(1) H(2) 109.465 no . . .
P(2) C(2) H(3) 109.723 no . . .
P(2) C(2) H(4) 109.687 no . . .
C(1) C(2) H(3) 109.689 no . . .
C(1) C(2) H(4) 109.647 no . . .
H(3) C(2) H(4) 109.461 no . . .
C(3) C(4) H(5) 119.901 no . . .
C(5) C(4) H(5) 119.989 no . . .
C(4) C(5) H(6) 120.036 no . . .
C(6) C(5) H(6) 119.990 no . . .
C(5) C(6) H(7) 119.907 no . . .
C(7) C(6) H(7) 119.832 no . . .
C(6) C(7) H(8) 120.064 no . . .
C(8) C(7) H(8) 120.013 no . . .
P(3) C(9) H(9) 107.228 no . . .
P(3) C(9) H(10) 107.269 no . . .
C(10) C(9) H(9) 107.231 no . . .
C(10) C(9) H(10) 107.286 no . . .
H(9) C(9) H(10) 109.469 no . . .
P(4) C(10) H(11) 107.901 no . . .
P(4) C(10) H(12) 107.890 no . . .
C(9) C(10) H(11) 107.955 no . . .
C(9) C(10) H(12) 107.871 no . . .
H(11) C(10) H(12) 109.458 no . . .
C(11) C(12) H(13) 119.694 no . . .
C(13) C(12) H(13) 119.792 no . . .
C(12) C(13) H(14) 120.039 no . . .
C(14) C(13) H(14) 120.101 no . . .
C(13) C(14) H(15) 119.818 no . . .
C(15) C(14) H(15) 119.841 no . . .
C(14) C(15) H(16) 119.853 no . . .
C(16) C(15) H(16) 119.855 no . . .
C(11) C(16) H(17) 119.801 no . . .
C(15) C(16) H(17) 119.786 no . . .
C(17) C(18) H(18) 119.675 no . . .
C(19) C(18) H(18) 119.602 no . . .
C(18) C(19) H(19) 120.197 no . . .
C(20) C(19) H(19) 120.221 no . . .
C(19) C(20) H(20) 119.990 no . . .
C(21) C(20) H(20) 120.206 no . . .
C(20) C(21) H(21) 119.005 no . . .
C(22) C(21) H(21) 119.226 no . . .
C(17) C(22) H(22) 120.184 no . . .
C(21) C(22) H(22) 120.185 no . . .
C(23) C(24) H(23) 120.102 no . . .
C(25) C(24) H(23) 120.024 no . . .
C(24) C(25) H(24) 119.850 no . . .
C(26) C(25) H(24) 119.760 no . . .
C(25) C(26) H(25) 119.503 no . . .
C(27) C(26) H(25) 119.479 no . . .
C(26) C(27) H(26) 120.852 no . . .
C(28) C(27) H(26) 120.889 no . . .
C(23) C(28) H(27) 119.058 no . . .
C(27) C(28) H(27) 118.989 no . . .
C(29) C(30) H(28) 118.747 no . . .
C(31) C(30) H(28) 118.731 no . . .
C(30) C(31) H(29) 120.184 no . . .
C(32) C(31) H(29) 120.187 no . . .
C(31) C(32) H(30) 120.114 no . . .
C(33) C(32) H(30) 120.110 no . . .
C(32) C(33) H(31) 120.093 no . . .
C(34) C(33) H(31) 120.105 no . . .
C(29) C(34) H(32) 119.467 no . . .
C(33) C(34) H(32) 119.475 no . . .
C(35) C(36) H(33) 119.639 no . . .
C(37) C(36) H(33) 119.704 no . . .
C(36) C(37) H(34) 120.499 no . . .
C(38) C(37) H(34) 120.523 no . . .
C(37) C(38) H(35) 119.379 no . . .
C(39) C(38) H(35) 119.416 no . . .
C(38) C(39) H(36) 120.171 no . . .
C(40) C(39) H(36) 120.129 no . . .
C(35) C(40) H(37) 119.960 no . . .
C(39) C(40) H(37) 120.092 no . . .
C(41) C(42) H(38) 119.811 no . . .
C(43) C(42) H(38) 119.893 no . . .
C(42) C(43) H(39) 120.058 no . . .
C(44) C(43) H(39) 120.033 no . . .
C(43) C(44) H(40) 119.876 no . . .
C(45) C(44) H(40) 119.790 no . . .
C(44) C(45) H(41) 119.698 no . . .
C(46) C(45) H(41) 119.626 no . . .
C(41) C(46) H(42) 120.258 no . . .
C(45) C(46) H(42) 120.274 no . . .
Mo(1) C(47) H(43) 125.043 no . . .
C(48) C(47) H(43) 125.342 no . . .
C(51) C(47) H(43) 125.459 no . . .
Mo(1) C(48) H(44) 122.085 no . . .
C(47) C(48) H(44) 126.000 no . . .
C(49) C(48) H(44) 125.987 no . . .
Mo(1) C(49) H(45) 118.499 no . . .
C(48) C(49) H(45) 126.751 no . . .
C(50) C(49) H(45) 126.814 no . . .
Mo(1) C(50) H(46) 118.946 no . . .
C(49) C(50) H(46) 125.409 no . . .
C(51) C(50) H(46) 125.475 no . . .
Mo(1) C(51) H(47) 121.513 no . . .
C(47) C(51) H(47) 126.365 no . . .
C(50) C(51) H(47) 126.414 no . . .
C(52) C(58) H(48) 109.338 no . . .
C(52) C(58) H(49) 109.459 no . . .
C(52) C(58) H(50) 109.608 no . . .
H(48) C(58) H(49) 109.471 no . . .
H(48) C(58) H(50) 109.483 no . . .
H(49) C(58) H(50) 109.468 no . . .
C(53) C(59) H(51) 109.462 no . . .
C(53) C(59) H(52) 109.565 no . . .
C(53) C(59) H(53) 109.375 no . . .
H(51) C(59) H(52) 109.476 no . . .
H(51) C(59) H(53) 109.478 no . . .
H(52) C(59) H(53) 109.472 no . . .
C(54) C(60) H(54) 109.367 no . . .
C(54) C(60) H(55) 109.513 no . . .
C(54) C(60) H(56) 109.536 no . . .
H(54) C(60) H(55) 109.464 no . . .
H(54) C(60) H(56) 109.470 no . . .
H(55) C(60) H(56) 109.478 no . . .
C(55) C(61) H(57) 109.378 no . . .
C(55) C(61) H(58) 109.495 no . . .
C(55) C(61) H(59) 109.544 no . . .
H(57) C(61) H(58) 109.465 no . . .
H(57) C(61) H(59) 109.482 no . . .
H(58) C(61) H(59) 109.464 no . . .
C(56) C(62) H(60) 109.525 no . . .
C(56) C(62) H(61) 109.413 no . . .
C(56) C(62) H(62) 109.476 no . . .
H(60) C(62) H(61) 109.468 no . . .
H(60) C(62) H(62) 109.480 no . . .
H(61) C(62) H(62) 109.466 no . . .
C(57) C(63) H(63) 109.312 no . . .
C(57) C(63) H(64) 109.999 no . . .
C(57) C(63) H(65) 109.094 no . . .
H(63) C(63) H(64) 109.474 no . . .
H(63) C(63) H(65) 109.484 no . . .
H(64) C(63) H(65) 109.463 no . . .
Cl(7) C(64) H(69) 109.574 no . . .
Cl(7) C(64) H(70) 109.610 no . . .
Cl(8) C(64) H(69) 109.524 no . . .
Cl(8) C(64) H(70) 109.579 no . . .
H(69) C(64) H(70) 109.465 no . . .
P(5) C(71) H(71) 110.032 no . . .
P(5) C(71) H(72) 110.140 no . . .
C(72) C(71) H(71) 110.028 no . . .
C(72) C(71) H(72) 110.145 no . . .
H(71) C(71) H(72) 109.465 no . . .
P(6) C(72) H(73) 109.711 no . . .
P(6) C(72) H(74) 109.718 no . . .
C(71) C(72) H(73) 109.709 no . . .
C(71) C(72) H(74) 109.791 no . . .
H(73) C(72) H(74) 109.462 no . . .
C(73) C(74) H(75) 119.991 no . . .
C(75) C(74) H(75) 119.924 no . . .
C(74) C(75) H(76) 120.377 no . . .
C(76) C(75) H(76) 120.348 no . . .
C(75) C(76) H(77) 119.690 no . . .
C(77) C(76) H(77) 119.673 no . . .
C(76) C(77) H(78) 119.662 no . . .
C(78) C(77) H(78) 119.650 no . . .
P(7) C(79) H(79) 107.752 no . . .
P(7) C(79) H(80) 107.758 no . . .
C(80) C(79) H(79) 107.756 no . . .
C(80) C(79) H(80) 107.749 no . . .
H(79) C(79) H(80) 109.453 no . . .
P(8) C(80) H(81) 107.652 no . . .
P(8) C(80) H(82) 107.631 no . . .
C(79) C(80) H(81) 107.592 no . . .
C(79) C(80) H(82) 107.627 no . . .
H(81) C(80) H(82) 109.458 no . . .
C(81) C(82) H(83) 119.182 no . . .
C(83) C(82) H(83) 119.214 no . . .
C(82) C(83) H(84) 120.373 no . . .
C(84) C(83) H(84) 120.242 no . . .
C(83) C(84) H(85) 120.468 no . . .
C(85) C(84) H(85) 120.379 no . . .
C(84) C(85) H(86) 119.141 no . . .
C(86) C(85) H(86) 119.172 no . . .
C(81) C(86) H(87) 120.087 no . . .
C(85) C(86) H(87) 120.066 no . . .
C(87) C(88) H(88) 119.478 no . . .
C(89) C(88) H(88) 119.501 no . . .
C(88) C(89) H(89) 120.311 no . . .
C(90) C(89) H(89) 120.395 no . . .
C(89) C(90) H(90) 120.076 no . . .
C(91) C(90) H(90) 120.217 no . . .
C(90) C(91) H(91) 119.787 no . . .
C(92) C(91) H(91) 119.689 no . . .
C(87) C(92) H(92) 119.063 no . . .
C(91) C(92) H(92) 119.153 no . . .
C(93) C(94) H(93) 119.967 no . . .
C(95) C(94) H(93) 119.899 no . . .
C(94) C(95) H(94) 119.563 no . . .
C(96) C(95) H(94) 119.520 no . . .
C(95) C(96) H(95) 120.024 no . . .
C(97) C(96) H(95) 120.102 no . . .
C(96) C(97) H(96) 119.870 no . . .
C(98) C(97) H(96) 119.968 no . . .
C(93) C(98) H(97) 119.948 no . . .
C(97) C(98) H(97) 119.884 no . . .
C(99) C(100) H(98) 119.566 no . . .
C(101) C(100) H(98) 119.557 no . . .
C(100) C(101) H(99) 120.057 no . . .
C(102) C(101) H(99) 120.014 no . . .
C(101) C(102) H(100) 119.877 no . . .
C(103) C(102) H(100) 119.836 no . . .
C(102) C(103) H(101) 119.832 no . . .
C(104) C(103) H(101) 119.837 no . . .
C(99) C(104) H(102) 119.828 no . . .
C(103) C(104) H(102) 119.760 no . . .
C(105) C(106) H(103) 119.292 no . . .
C(107) C(106) H(103) 119.328 no . . .
C(106) C(107) H(104) 119.722 no . . .
C(108) C(107) H(104) 119.715 no . . .
C(107) C(108) H(105) 120.247 no . . .
C(109) C(108) H(105) 120.159 no . . .
C(108) C(109) H(106) 120.134 no . . .
C(110) C(109) H(106) 120.099 no . . .
C(105) C(110) H(107) 119.362 no . . .
C(109) C(110) H(107) 119.328 no . . .
C(111) C(112) H(108) 119.746 no . . .
C(113) C(112) H(108) 119.656 no . . .
C(112) C(113) H(109) 119.740 no . . .
C(114) C(113) H(109) 119.744 no . . .
C(113) C(114) H(110) 120.033 no . . .
C(115) C(114) H(110) 120.126 no . . .
C(114) C(115) H(111) 119.872 no . . .
C(116) C(115) H(111) 120.043 no . . .
C(111) C(116) H(112) 119.984 no . . .
C(115) C(116) H(112) 119.924 no . . .
Mo(2) C(117) H(113) 124.522 no . . .
C(118) C(117) H(113) 125.249 no . . .
C(121) C(117) H(113) 125.169 no . . .
Mo(2) C(118) H(114) 121.078 no . . .
C(117) C(118) H(114) 126.684 no . . .
C(119) C(118) H(114) 126.619 no . . .
Mo(2) C(119) H(115) 119.316 no . . .
C(118) C(119) H(115) 125.866 no . . .
C(120) C(119) H(115) 125.789 no . . .
Mo(2) C(120) H(116) 118.572 no . . .
C(119) C(120) H(116) 126.835 no . . .
C(121) C(120) H(116) 126.920 no . . .
Mo(2) C(121) H(117) 122.628 no . . .
C(117) C(121) H(117) 125.516 no . . .
C(120) C(121) H(117) 125.374 no . . .
C(122) C(128) H(118) 109.595 no . . .
C(122) C(128) H(119) 109.342 no . . .
C(122) C(128) H(120) 109.477 no . . .
H(118) C(128) H(119) 109.472 no . . .
H(118) C(128) H(120) 109.465 no . . .
H(119) C(128) H(120) 109.476 no . . .
C(123) C(129) H(121) 109.463 no . . .
C(123) C(129) H(122) 109.425 no . . .
C(123) C(129) H(123) 109.525 no . . .
H(121) C(129) H(122) 109.471 no . . .
H(121) C(129) H(123) 109.473 no . . .
H(122) C(129) H(123) 109.470 no . . .
C(124) C(130) H(124) 109.503 no . . .
C(124) C(130) H(125) 109.422 no . . .
C(124) C(130) H(126) 109.488 no . . .
H(124) C(130) H(125) 109.467 no . . .
H(124) C(130) H(126) 109.477 no . . .
H(125) C(130) H(126) 109.471 no . . .
C(125) C(131) H(127) 109.459 no . . .
C(125) C(131) H(128) 109.507 no . . .
C(125) C(131) H(129) 109.443 no . . .
H(127) C(131) H(128) 109.472 no . . .
H(127) C(131) H(129) 109.476 no . . .
H(128) C(131) H(129) 109.471 no . . .
C(126) C(132) H(130) 109.594 no . . .
C(126) C(132) H(131) 109.278 no . . .
C(126) C(132) H(132) 109.530 no . . .
H(130) C(132) H(131) 109.478 no . . .
H(130) C(132) H(132) 109.476 no . . .
H(131) C(132) H(132) 109.470 no . . .
C(127) C(133) H(133) 109.516 no . . .
C(127) C(133) H(134) 109.937 no . . .
C(127) C(133) H(135) 108.952 no . . .
H(133) C(133) H(134) 109.472 no . . .
H(133) C(133) H(135) 109.467 no . . .
H(134) C(133) H(135) 109.482 no . . .
_database_code_depnum_ccdc_archive 'CCDC 921585'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data__[CpMoH(P4-Ph)PdCl]_0.75CH2Cl2
#TrackingRef '17169_web_deposit_cif_file_6_HidetakeSeino_1359006821.MoPd.cif'


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C45.75 H44.50 Cl2.50 Mo P4 Pd'
_chemical_formula_moiety         'C45.75 H44.50 Cl2.50 Mo P4 Pd'
_chemical_formula_weight         1009.22
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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
#------------------------------------------------------------------------------
_cell_length_a                   17.172(3)
_cell_length_b                   14.628(3)
_cell_length_c                   18.347(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.4834(7)
_cell_angle_gamma                90.0000
_cell_volume                     4395.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13349
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.88
_cell_measurement_temperature    113
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            darkred
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2038.00
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.903

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      113
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            52526
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_full        27.87
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F².
R-factor (gt) are based on F. The threshold expression of
F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             10470
_reflns_number_gt                8364
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1113
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10470
_refine_ls_number_parameters     670
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[0.0010Fo² + 0.9000σ(Fo²) + 0.0900]/(4Fo²)'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.920
_refine_diff_density_min         -1.470
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
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 . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
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 . .

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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
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 . . .

#==============================================================================
# End of CIF
#==============================================================================



_database_code_depnum_ccdc_archive 'CCDC 921586'
