#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/71/4077133.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4077133
loop_
_publ_author_name
'Yih, Kuang-Hway'
'Lee, Gene-Hsiang'
'Huang, Shou-Ling'
'Wang, Yu'
_publ_section_title
;
 Syntheses, Reactivity, and Stereochemistry of η3-Allyl Dithio-Molybdenum
 Complexes:  Crystal Structures
 ofendo-[Mo(η3-C3H5)(η2-S2CNC4H8)(CO)(η2-dppe)],endo-[Mo(η3-C3H5){η2-S2P(OEt)2}(CO)(η2-dppe)],exo-,endo-[Mo(η3-C3H5)(η2-S2CNC4H8)(CO)(η2-dppm)],
 andendo-[Mo(η3-C3H5){η2-S2P(OEt)2}(CO)(η2-dppm)]
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5767
_journal_paper_doi               10.1021/om0207156
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C68.5 H71 Cl Mo2 N2 O2 P4 S4'
_chemical_formula_weight         1433.72
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.0641(3)
_cell_angle_beta                 92.4616(3)
_cell_angle_gamma                99.2887(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1526(1)
_cell_length_b                   15.8505(1)
_cell_length_c                   17.4172(1)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.31
_cell_volume                     3192.35(4)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            81709
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1474
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0042(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         14649
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+1.6603P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                12387
_reflns_number_total             14649
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0207156.cif
_cod_data_source_block           ic8291
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C68.50 H71 Cl Mo2 N2 O2 P4 S4'
_cod_database_code               4077133
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.099337(13) -0.641494(12) -0.796833(11) 0.01925(5) Uani 1 1 d . . .
Mo2 Mo 0.453553(13) -0.036119(12) -0.298105(11) 0.01974(5) Uani 1 1 d . . .
S1 S 0.90901(4) -0.71503(4) -0.80759(3) 0.02408(11) Uani 1 1 d . . .
S2 S 1.04463(4) -0.80912(4) -0.93186(3) 0.02417(11) Uani 1 1 d . . .
S3 S 0.63520(4) -0.05921(4) -0.27557(3) 0.02847(12) Uani 1 1 d . A .
S4 S 0.53917(4) -0.08765(4) -0.44113(3) 0.02474(11) Uani 1 1 d . A .
P1 P 1.00419(4) -0.56525(4) -0.86352(3) 0.01884(11) Uani 1 1 d . . .
P2 P 1.21346(4) -0.55429(4) -0.85569(3) 0.01982(11) Uani 1 1 d . . .
P3 P 0.27414(4) -0.11050(4) -0.35856(3) 0.01909(11) Uani 1 1 d . A .
P4 P 0.41080(4) -0.20809(4) -0.32775(3) 0.01938(11) Uani 1 1 d . A .
O1 O 1.12971(14) -0.45118(12) -0.62884(10) 0.0363(4) Uani 1 1 d . . .
O2 O 0.38510(14) 0.02214(13) -0.11760(10) 0.0379(4) Uani 1 1 d . . .
N1 N 0.83928(14) -0.87242(12) -0.95579(11) 0.0239(4) Uani 1 1 d . . .
N2 N 0.72977(14) -0.11801(14) -0.41596(12) 0.0275(4) Uani 1 1 d . A .
C1 C 1.11679(17) -0.52340(16) -0.69318(14) 0.0258(4) Uani 1 1 d . . .
C2 C 1.26121(18) -0.68356(18) -0.78173(17) 0.0337(5) Uani 1 1 d . . .
H2A H 1.2670 -0.7502 -0.8204 0.040 Uiso 1 1 calc R . .
H2B H 1.3241 -0.6354 -0.7739 0.040 Uiso 1 1 calc R . .
C3 C 1.2136(2) -0.6699(2) -0.70940(19) 0.0436(6) Uani 1 1 d . . .
H3A H 1.2464 -0.6163 -0.6523 0.052 Uiso 1 1 calc R . .
C4 C 1.1160(2) -0.72460(19) -0.71587(17) 0.0390(6) Uani 1 1 d . . .
H4A H 1.0818 -0.7044 -0.6628 0.047 Uiso 1 1 calc R . .
H4B H 1.1080 -0.7950 -0.7488 0.047 Uiso 1 1 calc R . .
C5 C 0.92115(16) -0.80786(14) -0.90513(13) 0.0222(4) Uani 1 1 d . . .
C6 C 0.84593(18) -0.95630(16) -1.03686(14) 0.0278(5) Uani 1 1 d . . .
H6A H 0.9008 -0.9891 -1.0294 0.033 Uiso 1 1 calc R . .
H6B H 0.8599 -0.9378 -1.0834 0.033 Uiso 1 1 calc R . .
C7 C 0.73881(18) -1.01900(16) -1.05580(15) 0.0304(5) Uani 1 1 d . . .
H7A H 0.7345 -1.0575 -1.0237 0.037 Uiso 1 1 calc R . .
H7B H 0.7206 -1.0626 -1.1182 0.037 Uiso 1 1 calc R . .
C8 C 0.66820(18) -0.94598(17) -1.02463(15) 0.0317(5) Uani 1 1 d . . .
H8A H 0.6010 -0.9740 -1.0135 0.038 Uiso 1 1 calc R . .
H8B H 0.6549 -0.9222 -1.0673 0.038 Uiso 1 1 calc R . .
C9 C 0.73093(16) -0.86565(16) -0.94110(14) 0.0263(4) Uani 1 1 d . . .
H9A H 0.7176 -0.8023 -0.9317 0.032 Uiso 1 1 calc R . .
H9B H 0.7139 -0.8762 -0.8908 0.032 Uiso 1 1 calc R . .
C10 C 1.11714(16) -0.49489(15) -0.88235(14) 0.0241(4) Uani 1 1 d . . .
H10A H 1.1283 -0.4255 -0.8425 0.029 Uiso 1 1 calc R . .
H10B H 1.1138 -0.5052 -0.9428 0.029 Uiso 1 1 calc R . .
C11 C 0.92568(15) -0.47822(14) -0.80342(13) 0.0228(4) Uani 1 1 d . . .
C12 C 0.88366(18) -0.47558(17) -0.73095(15) 0.0308(5) Uani 1 1 d . . .
H12A H 0.8967 -0.5189 -0.7093 0.037 Uiso 1 1 calc R . .
C13 C 0.82196(19) -0.40868(19) -0.69000(17) 0.0418(6) Uani 1 1 d . . .
H13A H 0.7920 -0.4073 -0.6409 0.050 Uiso 1 1 calc R . .
C14 C 0.80424(19) -0.34444(19) -0.72050(19) 0.0458(7) Uani 1 1 d . . .
H14A H 0.7621 -0.2994 -0.6923 0.055 Uiso 1 1 calc R . .
C15 C 0.8469(2) -0.34541(18) -0.79078(18) 0.0415(6) Uani 1 1 d . . .
H15A H 0.8356 -0.3003 -0.8108 0.050 Uiso 1 1 calc R . .
C16 C 0.90696(19) -0.41242(16) -0.83308(16) 0.0326(5) Uani 1 1 d . . .
H16A H 0.9356 -0.4136 -0.8826 0.039 Uiso 1 1 calc R . .
C17 C 0.92275(16) -0.63369(14) -0.96755(13) 0.0218(4) Uani 1 1 d . . .
C18 C 0.81491(17) -0.64169(16) -0.97673(14) 0.0281(5) Uani 1 1 d . . .
H18A H 0.7818 -0.6082 -0.9280 0.034 Uiso 1 1 calc R . .
C19 C 0.7559(2) -0.69819(18) -1.05661(16) 0.0370(6) Uani 1 1 d . . .
H19A H 0.6827 -0.7034 -1.0622 0.044 Uiso 1 1 calc R . .
C20 C 0.8034(2) -0.74684(18) -1.12805(16) 0.0379(6) Uani 1 1 d . . .
H20A H 0.7631 -0.7844 -1.1829 0.046 Uiso 1 1 calc R . .
C21 C 0.9089(2) -0.74078(17) -1.11951(14) 0.0347(5) Uani 1 1 d . . .
H21A H 0.9413 -0.7746 -1.1686 0.042 Uiso 1 1 calc R . .
C22 C 0.96871(18) -0.68573(16) -1.03993(14) 0.0278(5) Uani 1 1 d . . .
H22A H 1.0414 -0.6834 -1.0346 0.033 Uiso 1 1 calc R . .
C23 C 1.27196(16) -0.60923(15) -0.95549(13) 0.0235(4) Uani 1 1 d . . .
C24 C 1.27021(18) -0.70717(16) -0.99667(15) 0.0306(5) Uani 1 1 d . . .
H24A H 1.2352 -0.7476 -0.9748 0.037 Uiso 1 1 calc R . .
C25 C 1.3195(2) -0.74620(19) -1.06974(17) 0.0403(6) Uani 1 1 d . . .
H25A H 1.3175 -0.8133 -1.0979 0.048 Uiso 1 1 calc R . .
C26 C 1.3714(2) -0.6879(2) -1.10168(16) 0.0390(6) Uani 1 1 d . . .
H26A H 1.4059 -0.7147 -1.1511 0.047 Uiso 1 1 calc R . .
C27 C 1.3731(2) -0.5904(2) -1.06146(16) 0.0373(6) Uani 1 1 d . . .
H27A H 1.4086 -0.5503 -1.0835 0.045 Uiso 1 1 calc R . .
C28 C 1.32329(18) -0.55121(17) -0.98942(14) 0.0311(5) Uani 1 1 d . . .
H28A H 1.3238 -0.4844 -0.9627 0.037 Uiso 1 1 calc R . .
C29 C 1.32337(16) -0.45875(14) -0.78780(13) 0.0218(4) Uani 1 1 d . . .
C30 C 1.42490(17) -0.47330(16) -0.79577(14) 0.0259(4) Uani 1 1 d . . .
H30A H 1.4371 -0.5333 -0.8367 0.031 Uiso 1 1 calc R . .
C31 C 1.50830(17) -0.40093(17) -0.74449(15) 0.0298(5) Uani 1 1 d . . .
H31A H 1.5772 -0.4114 -0.7510 0.036 Uiso 1 1 calc R . .
C32 C 1.49138(19) -0.31354(17) -0.68396(16) 0.0334(5) Uani 1 1 d . . .
H32A H 1.5485 -0.2636 -0.6496 0.040 Uiso 1 1 calc R . .
C33 C 1.3908(2) -0.29938(16) -0.67379(16) 0.0336(5) Uani 1 1 d . . .
H33A H 1.3789 -0.2401 -0.6313 0.040 Uiso 1 1 calc R . .
C34 C 1.30709(18) -0.37122(15) -0.72526(14) 0.0279(5) Uani 1 1 d . . .
H34A H 1.2383 -0.3607 -0.7178 0.034 Uiso 1 1 calc R . .
C35 C 0.40991(17) -0.00278(15) -0.18692(14) 0.0244(4) Uani 1 1 d . A .
C36 C 0.4036(5) 0.0879(4) -0.3136(5) 0.0208(14) Uani 0.511(9) 1 d PD A 1
H36A H 0.3871 0.0777 -0.3735 0.025 Uiso 0.511(9) 1 calc PR A 1
H36B H 0.3549 0.1208 -0.2745 0.025 Uiso 0.511(9) 1 calc PR A 1
C37 C 0.5088(4) 0.1162(3) -0.2800(3) 0.0272(14) Uani 0.511(9) 1 d PD A 1
H37A H 0.5632 0.1306 -0.3134 0.033 Uiso 0.511(9) 1 calc PR A 1
C38 C 0.5351(4) 0.1268(3) -0.1982(4) 0.0320(15) Uani 0.511(9) 1 d PD A 1
H38A H 0.4944 0.1634 -0.1529 0.038 Uiso 0.511(9) 1 calc PR A 1
H38B H 0.6101 0.1389 -0.1782 0.038 Uiso 0.511(9) 1 calc PR A 1
C36' C 0.3609(8) 0.0834(7) -0.3085(8) 0.018(3) Uiso 0.241(10) 1 d PD A 2
H36C H 0.3173 0.0637 -0.3637 0.022 Uiso 0.241(10) 1 calc PR A 2
H36D H 0.3308 0.1236 -0.2568 0.022 Uiso 0.241(10) 1 calc PR A 2
C37' C 0.4683(8) 0.1065(8) -0.3069(6) 0.028(3) Uiso 0.241(10) 1 d PD A 2
H37B H 0.4915 0.1047 -0.3615 0.034 Uiso 0.241(10) 1 calc PR A 2
C38' C 0.5485(5) 0.1197(5) -0.2441(6) 0.0407(17) Uiso 0.241(10) 1 d PD A 2
H38C H 0.5424 0.1638 -0.1837 0.049 Uiso 0.241(10) 1 calc PR A 2
H38D H 0.6201 0.1269 -0.2589 0.049 Uiso 0.241(10) 1 calc PR A 2
C36" C 0.3863(11) 0.0750(9) -0.3383(6) 0.018(3) Uiso 0.249(8) 1 d PD B 3
H36E H 0.4184 0.0865 -0.3840 0.022 Uiso 0.25 1 d P B 3
H36F H 0.3107 0.0710 -0.3415 0.022 Uiso 0.25 1 d P B 3
C37" C 0.4435(6) 0.1208(7) -0.2564(6) 0.034(3) Uiso 0.249(8) 1 d PD B 3
H37C H 0.4079 0.1548 -0.2049 0.040 Uiso 0.25 1 d P B 3
C38" C 0.5485(5) 0.1197(5) -0.2441(6) 0.0407(17) Uiso 0.249(8) 1 d PD B 3
H38E H 0.5820 0.1496 -0.1837 0.049 Uiso 0.25 1 d P B 3
H38F H 0.5926 0.1340 -0.2833 0.049 Uiso 0.25 1 d P B 3
C39 C 0.64461(16) -0.09199(15) -0.38285(13) 0.0239(4) Uani 1 1 d . . .
C40 C 0.74684(19) -0.14350(19) -0.50554(15) 0.0346(5) Uani 1 1 d . . .
H40A H 0.7225 -0.0993 -0.5249 0.042 Uiso 1 1 calc R A .
H40B H 0.7113 -0.2101 -0.5449 0.042 Uiso 1 1 calc R . .
C41 C 0.8644(2) -0.1327(2) -0.50063(17) 0.0412(6) Uani 1 1 d . A .
H41A H 0.8990 -0.0651 -0.4812 0.049 Uiso 1 1 calc R . .
H41B H 0.8853 -0.1732 -0.5571 0.049 Uiso 1 1 calc R . .
C42 C 0.8895(2) -0.1670(2) -0.43415(18) 0.0454(7) Uani 1 1 d . . .
H42A H 0.9637 -0.1437 -0.4096 0.054 Uiso 1 1 calc R A .
H42B H 0.8731 -0.2378 -0.4598 0.054 Uiso 1 1 calc R . .
C43 C 0.81951(19) -0.1228(2) -0.36584(17) 0.0392(6) Uani 1 1 d . A .
H43A H 0.7984 -0.1638 -0.3374 0.047 Uiso 1 1 calc R . .
H43B H 0.8545 -0.0582 -0.3215 0.047 Uiso 1 1 calc R . .
C44 C 0.26887(16) -0.22395(14) -0.35117(14) 0.0229(4) Uani 1 1 d . . .
H44A H 0.2314 -0.2256 -0.3036 0.027 Uiso 1 1 calc R A .
H44B H 0.2393 -0.2811 -0.4061 0.027 Uiso 1 1 calc R . .
C45 C 0.45276(17) -0.30321(14) -0.41883(13) 0.0231(4) Uani 1 1 d . . .
C46 C 0.55501(18) -0.31460(16) -0.40948(15) 0.0295(5) Uani 1 1 d . A .
H46A H 0.5974 -0.2776 -0.3556 0.035 Uiso 1 1 calc R . .
C47 C 0.5949(2) -0.37975(19) -0.47865(17) 0.0382(6) Uani 1 1 d . . .
H47A H 0.6649 -0.3863 -0.4722 0.046 Uiso 1 1 calc R A .
C48 C 0.5333(2) -0.43491(18) -0.55661(16) 0.0404(6) Uani 1 1 d . A .
H48A H 0.5605 -0.4799 -0.6036 0.048 Uiso 1 1 calc R . .
C49 C 0.4318(2) -0.42473(17) -0.56640(15) 0.0370(6) Uani 1 1 d . . .
H49A H 0.3894 -0.4632 -0.6201 0.044 Uiso 1 1 calc R A .
C50 C 0.39169(19) -0.35858(16) -0.49814(14) 0.0298(5) Uani 1 1 d . A .
H50A H 0.3223 -0.3511 -0.5056 0.036 Uiso 1 1 calc R . .
C51 C 0.42957(16) -0.24413(15) -0.24261(13) 0.0215(4) Uani 1 1 d . . .
C52 C 0.49337(16) -0.18297(16) -0.16582(14) 0.0249(4) Uani 1 1 d . A .
H52A H 0.5277 -0.1214 -0.1573 0.030 Uiso 1 1 calc R . .
C53 C 0.50747(18) -0.21084(17) -0.10130(14) 0.0288(5) Uani 1 1 d . . .
H53A H 0.5518 -0.1687 -0.0494 0.035 Uiso 1 1 calc R A .
C54 C 0.45689(18) -0.29988(17) -0.11290(15) 0.0307(5) Uani 1 1 d . A .
H54A H 0.4670 -0.3193 -0.0692 0.037 Uiso 1 1 calc R . .
C55 C 0.39113(19) -0.36105(16) -0.18874(15) 0.0318(5) Uani 1 1 d . . .
H55A H 0.3552 -0.4217 -0.1963 0.038 Uiso 1 1 calc R A .
C56 C 0.37801(18) -0.33360(15) -0.25321(14) 0.0268(4) Uani 1 1 d . A .
H56A H 0.3336 -0.3759 -0.3051 0.032 Uiso 1 1 calc R . .
C57 C 0.22123(16) -0.14730(14) -0.47036(13) 0.0215(4) Uani 1 1 d . . .
C58 C 0.26800(18) -0.10296(16) -0.51717(14) 0.0267(4) Uani 1 1 d . A .
H58A H 0.3309 -0.0567 -0.4927 0.032 Uiso 1 1 calc R . .
C59 C 0.2232(2) -0.12596(18) -0.59939(15) 0.0340(5) Uani 1 1 d . . .
H59A H 0.2542 -0.0942 -0.6304 0.041 Uiso 1 1 calc R A .
C60 C 0.13287(19) -0.19548(18) -0.63618(14) 0.0342(5) Uani 1 1 d . A .
H60A H 0.1018 -0.2110 -0.6922 0.041 Uiso 1 1 calc R . .
C61 C 0.08824(19) -0.24207(17) -0.59154(15) 0.0338(5) Uani 1 1 d . . .
H61A H 0.0277 -0.2911 -0.6176 0.041 Uiso 1 1 calc R A .
C62 C 0.13134(17) -0.21774(16) -0.50866(15) 0.0280(5) Uani 1 1 d . A .
H62A H 0.0994 -0.2493 -0.4778 0.034 Uiso 1 1 calc R . .
C63 C 0.17410(16) -0.05172(15) -0.29957(13) 0.0230(4) Uani 1 1 d . . .
C64 C 0.1308(2) 0.01032(19) -0.32224(16) 0.0379(6) Uani 1 1 d . A .
H64A H 0.1453 0.0141 -0.3737 0.046 Uiso 1 1 calc R . .
C65 C 0.0669(2) 0.0662(2) -0.27025(18) 0.0444(7) Uani 1 1 d . . .
H65A H 0.0388 0.1092 -0.2856 0.053 Uiso 1 1 calc R A .
C66 C 0.0436(2) 0.0598(2) -0.19599(18) 0.0429(6) Uani 1 1 d . A .
H66A H 0.0000 0.0986 -0.1602 0.051 Uiso 1 1 calc R . .
C67 C 0.0836(2) -0.0025(2) -0.17419(17) 0.0403(6) Uani 1 1 d . . .
H67A H 0.0662 -0.0080 -0.1240 0.048 Uiso 1 1 calc R A .
C68 C 0.14928(19) -0.05740(17) -0.22493(15) 0.0309(5) Uani 1 1 d . A .
H68A H 0.1777 -0.0994 -0.2086 0.037 Uiso 1 1 calc R . .
C69 C 0.9779(5) -0.5258(5) -0.5219(4) 0.077(3) Uani 0.50 1 d PD . .
H69A H 1.0221 -0.4684 -0.5164 0.092 Uiso 0.25 1 d PR C 1
H69B H 0.9728 -0.5687 -0.5822 0.092 Uiso 0.25 1 d PR C 1
H69C H 1.0068 -0.5441 -0.5753 0.092 Uiso 0.25 1 d PR C 2
H69D H 0.9643 -0.5807 -0.5112 0.092 Uiso 0.25 1 d PR C 2
Cl1 Cl 0.8683(3) -0.4902(2) -0.52960(15) 0.0972(8) Uani 0.50 1 d PD . .
Cl2 Cl 1.0668(5) -0.4360(4) -0.4399(3) 0.100(2) Uani 0.25 1 d PD . 2
Cl2' Cl 1.0665(4) -0.5651(3) -0.4943(3) 0.0715(11) Uani 0.25 1 d PD . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Mo1 C3 79.82(10) . .
C1 Mo1 C4 90.42(9) . .
C3 Mo1 C4 34.90(10) . .
C1 Mo1 C2 99.62(9) . .
C3 Mo1 C2 34.12(10) . .
C4 Mo1 C2 61.71(9) . .
C1 Mo1 P2 87.34(6) . .
C3 Mo1 P2 103.42(8) . .
C4 Mo1 P2 137.53(7) . .
C2 Mo1 P2 76.89(6) . .
C1 Mo1 P1 86.12(6) . .
C3 Mo1 P1 163.92(7) . .
C4 Mo1 P1 154.21(7) . .
C2 Mo1 P1 144.04(6) . .
P2 Mo1 P1 67.889(17) . .
C1 Mo1 S1 102.07(7) . .
C3 Mo1 S1 115.02(8) . .
C4 Mo1 S1 80.34(7) . .
C2 Mo1 S1 136.08(6) . .
P2 Mo1 S1 141.421(19) . .
P1 Mo1 S1 75.444(18) . .
C1 Mo1 S2 170.48(7) . .
C3 Mo1 S2 102.95(7) . .
C4 Mo1 S2 87.03(7) . .
C2 Mo1 S2 87.25(6) . .
P2 Mo1 S2 100.727(18) . .
P1 Mo1 S2 92.190(18) . .
S1 Mo1 S2 68.459(17) . .
C35 Mo2 C37 97.24(13) . .
C35 Mo2 C36 95.7(2) . .
C37 Mo2 C36 35.68(11) . .
C35 Mo2 C37' 102.2(3) . .
C37 Mo2 C37' 16.16(16) . .
C36 Mo2 C37' 21.0(2) . .
C35 Mo2 C38' 88.3(2) . .
C37 Mo2 C38' 19.30(14) . .
C36 Mo2 C38' 53.46(17) . .
C37' Mo2 C38' 35.37(15) . .
C35 Mo2 C38 69.49(16) . .
C37 Mo2 C38 34.02(11) . .
C36 Mo2 C38 60.80(17) . .
C37' Mo2 C38 47.9(2) . .
C38' Mo2 C38 19.01(17) . .
C35 Mo2 P3 87.49(6) . .
C37 Mo2 P3 116.81(15) . .
C36 Mo2 P3 81.14(15) . .
C37' Mo2 P3 101.4(2) . .
C38' Mo2 P3 133.68(16) . .
C38 Mo2 P3 131.77(12) . .
C35 Mo2 C36' 88.1(3) . .
C37 Mo2 C36' 47.2(2) . .
C36 Mo2 C36' 13.0(2) . .
C37' Mo2 C36' 33.69(15) . .
C38' Mo2 C36' 63.6(3) . .
C38 Mo2 C36' 67.4(3) . .
P3 Mo2 C36' 70.2(3) . .
C35 Mo2 P4 88.19(6) . .
C37 Mo2 P4 173.20(12) . .
C36 Mo2 P4 148.07(14) . .
C37' Mo2 P4 164.6(2) . .
C38' Mo2 P4 158.46(17) . .
C38 Mo2 P4 147.48(12) . .
P3 Mo2 P4 67.348(17) . .
C36' Mo2 P4 137.5(3) . .
C35 Mo2 S3 102.14(6) . .
C37 Mo2 S3 93.21(14) . .
C36 Mo2 S3 127.91(17) . .
C37' Mo2 S3 106.9(2) . .
C38' Mo2 S3 78.39(15) . .
C38 Mo2 S3 80.47(12) . .
P3 Mo2 S3 147.26(2) . .
C36' Mo2 S3 140.3(2) . .
P4 Mo2 S3 81.600(19) . .
C35 Mo2 S4 171.01(6) . .
C37 Mo2 S4 84.86(12) . .
C36 Mo2 S4 91.1(2) . .
C37' Mo2 S4 82.3(3) . .
C38' Mo2 S4 91.0(2) . .
C38 Mo2 S4 109.15(15) . .
P3 Mo2 S4 99.399(18) . .
C36' Mo2 S4 99.6(3) . .
P4 Mo2 S4 89.155(18) . .
S3 Mo2 S4 68.958(17) . .
C5 S1 Mo1 88.65(7) . .
C5 S2 Mo1 86.69(7) . .
C39 S3 Mo2 89.20(7) . .
C39 S4 Mo2 85.83(7) . .
C17 P1 C11 101.46(9) . .
C17 P1 C10 105.91(10) . .
C11 P1 C10 105.13(10) . .
C17 P1 Mo1 122.23(7) . .
C11 P1 Mo1 122.10(7) . .
C10 P1 Mo1 97.73(7) . .
C29 P2 C23 99.74(10) . .
C29 P2 C10 106.30(10) . .
C23 P2 C10 103.97(10) . .
C29 P2 Mo1 121.26(7) . .
C23 P2 Mo1 125.29(7) . .
C10 P2 Mo1 97.79(7) . .
C63 P3 C57 101.48(9) . .
C63 P3 C44 108.22(10) . .
C57 P3 C44 104.84(10) . .
C63 P3 Mo2 117.47(7) . .
C57 P3 Mo2 124.50(7) . .
C44 P3 Mo2 98.92(7) . .
C45 P4 C51 101.71(9) . .
C45 P4 C44 107.24(10) . .
C51 P4 C44 105.45(9) . .
C45 P4 Mo2 122.53(7) . .
C51 P4 Mo2 121.60(7) . .
C44 P4 Mo2 96.27(6) . .
C5 N1 C9 124.25(18) . .
C5 N1 C6 123.75(18) . .
C9 N1 C6 111.88(17) . .
C39 N2 C40 124.53(18) . .
C39 N2 C43 123.31(19) . .
C40 N2 C43 112.15(18) . .
O1 C1 Mo1 178.4(2) . .
C3 C2 Mo1 71.18(14) . .
C2 C3 C4 120.9(3) . .
C2 C3 Mo1 74.70(14) . .
C4 C3 Mo1 73.11(14) . .
C3 C4 Mo1 71.99(14) . .
N1 C5 S2 122.91(16) . .
N1 C5 S1 121.56(16) . .
S2 C5 S1 115.53(12) . .
N1 C6 C7 102.46(17) . .
C6 C7 C8 102.91(18) . .
C7 C8 C9 103.06(18) . .
N1 C9 C8 103.34(17) . .
P1 C10 P2 95.10(10) . .
C12 C11 C16 119.2(2) . .
C12 C11 P1 122.86(17) . .
C16 C11 P1 117.99(17) . .
C11 C12 C13 119.5(2) . .
C14 C13 C12 120.5(3) . .
C15 C14 C13 120.4(2) . .
C14 C15 C16 119.9(3) . .
C15 C16 C11 120.6(2) . .
C22 C17 C18 118.4(2) . .
C22 C17 P1 118.75(16) . .
C18 C17 P1 122.71(16) . .
C19 C18 C17 120.5(2) . .
C20 C19 C18 120.2(2) . .
C21 C20 C19 119.8(2) . .
C20 C21 C22 120.6(2) . .
C21 C22 C17 120.4(2) . .
C24 C23 C28 118.9(2) . .
C24 C23 P2 121.45(17) . .
C28 C23 P2 119.65(17) . .
C25 C24 C23 120.3(2) . .
C26 C25 C24 120.3(2) . .
C25 C26 C27 119.9(2) . .
C28 C27 C26 120.2(2) . .
C27 C28 C23 120.5(2) . .
C30 C29 C34 118.7(2) . .
C30 C29 P2 120.55(16) . .
C34 C29 P2 120.75(16) . .
C31 C30 C29 120.6(2) . .
C32 C31 C30 120.2(2) . .
C33 C32 C31 119.6(2) . .
C32 C33 C34 120.5(2) . .
C33 C34 C29 120.4(2) . .
O2 C35 Mo2 176.83(19) . .
C37 C36 Mo2 71.9(3) . .
C38 C37 C36 118.0(5) . .
C38 C37 Mo2 78.4(2) . .
C36 C37 Mo2 72.4(3) . .
C37 C38 Mo2 67.6(2) . .
C37' C36' Mo2 66.6(6) . .
C36' C37' C38' 129.1(11) . .
C36' C37' Mo2 79.7(7) . .
C38' C37' Mo2 72.9(5) . .
C37' C38' Mo2 71.7(6) . .
N2 C39 S4 123.58(16) . .
N2 C39 S3 120.45(16) . .
S4 C39 S3 115.97(12) . .
N2 C40 C41 102.26(19) . .
C40 C41 C42 102.4(2) . .
C41 C42 C43 103.2(2) . .
N2 C43 C42 102.9(2) . .
P4 C44 P3 95.29(10) . .
C50 C45 C46 118.9(2) . .
C50 C45 P4 123.57(17) . .
C46 C45 P4 117.26(16) . .
C47 C46 C45 120.3(2) . .
C48 C47 C46 120.2(2) . .
C47 C48 C49 120.0(2) . .
C48 C49 C50 120.3(2) . .
C49 C50 C45 120.2(2) . .
C52 C51 C56 118.75(19) . .
C52 C51 P4 121.04(16) . .
C56 C51 P4 120.20(16) . .
C51 C52 C53 120.8(2) . .
C54 C53 C52 119.9(2) . .
C53 C54 C55 119.9(2) . .
C56 C55 C54 120.1(2) . .
C55 C56 C51 120.5(2) . .
C62 C57 C58 119.0(2) . .
C62 C57 P3 120.31(17) . .
C58 C57 P3 120.67(16) . .
C59 C58 C57 120.4(2) . .
C60 C59 C58 119.8(2) . .
C61 C60 C59 120.1(2) . .
C60 C61 C62 120.3(2) . .
C61 C62 C57 120.4(2) . .
C68 C63 C64 118.4(2) . .
C68 C63 P3 121.04(16) . .
C64 C63 P3 120.06(16) . .
C65 C64 C63 120.4(2) . .
C64 C65 C66 120.2(2) . .
C67 C66 C65 119.9(2) . .
C66 C67 C68 120.3(2) . .
C67 C68 C63 120.7(2) . .
Cl2 C69 C69 169.7(15) 2_744 2_744
Cl2 C69 Cl2' 96.9(8) 2_744 2_744
C69 C69 Cl2' 72.8(8) 2_744 2_744
Cl2 C69 Cl2' 117.5(9) 2_744 .
C69 C69 Cl2' 72.8(8) 2_744 .
Cl2' C69 Cl2' 145.6(4) 2_744 .
Cl2 C69 Cl1 63.6(7) 2_744 .
C69 C69 Cl1 106.5(10) 2_744 .
Cl2' C69 Cl1 37.7(3) 2_744 .
Cl2' C69 Cl1 163.4(5) . .
Cl2 C69 Cl2 174.5(8) 2_744 .
C69 C69 Cl2 4.8(7) 2_744 .
Cl2' C69 Cl2 77.7(4) 2_744 .
Cl2' C69 Cl2 68.0(4) . .
Cl1 C69 Cl2 111.1(5) . .
Cl2 C69 Cl1 141.1(9) 2_744 2_744
C69 C69 Cl1 48.7(7) 2_744 2_744
Cl2' C69 Cl1 119.4(4) 2_744 2_744
Cl2' C69 Cl1 28.25(19) . 2_744
Cl1 C69 Cl1 155.2(4) . 2_744
Cl2 C69 Cl1 44.1(3) . 2_744
Cl2' Cl1 Cl2 91.9(4) 2_744 2_744
Cl2' Cl1 C69 66.2(4) 2_744 .
Cl2 Cl1 C69 29.3(2) 2_744 .
Cl2' Cl1 C69 45.1(3) 2_744 2_744
Cl2 Cl1 C69 54.0(3) 2_744 2_744
C69 Cl1 C69 24.8(4) . 2_744
C69 Cl2 Cl1 87.1(7) 2_744 2_744
C69 Cl2 C69 5.5(8) 2_744 .
Cl1 Cl2 C69 81.9(4) 2_744 .
Cl1 Cl2' C69 76.1(3) 2_744 2_744
Cl1 Cl2' C69 106.6(4) 2_744 .
C69 Cl2' C69 34.4(4) 2_744 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 1.916(2) .
Mo1 C3 2.325(2) .
Mo1 C4 2.339(2) .
Mo1 C2 2.369(2) .
Mo1 P2 2.4336(5) .
Mo1 P1 2.4439(5) .
Mo1 S1 2.5467(6) .
Mo1 S2 2.6181(6) .
Mo2 C35 1.911(2) .
Mo2 C37 2.281(4) .
Mo2 C36 2.288(5) .
Mo2 C37' 2.310(11) .
Mo2 C38' 2.325(7) .
Mo2 C38 2.417(4) .
Mo2 P3 2.4217(5) .
Mo2 C36' 2.478(10) .
Mo2 P4 2.5012(5) .
Mo2 S3 2.5147(6) .
Mo2 S4 2.6250(5) .
S1 C5 1.726(2) .
S2 C5 1.709(2) .
S3 C39 1.722(2) .
S4 C39 1.712(2) .
P1 C17 1.827(2) .
P1 C11 1.830(2) .
P1 C10 1.840(2) .
P2 C29 1.831(2) .
P2 C23 1.836(2) .
P2 C10 1.851(2) .
P3 C63 1.824(2) .
P3 C57 1.836(2) .
P3 C44 1.849(2) .
P4 C45 1.827(2) .
P4 C51 1.829(2) .
P4 C44 1.846(2) .
O1 C1 1.178(3) .
O2 C35 1.173(3) .
N1 C5 1.325(3) .
N1 C9 1.471(3) .
N1 C6 1.472(3) .
N2 C39 1.324(3) .
N2 C40 1.468(3) .
N2 C43 1.470(3) .
C2 C3 1.377(4) .
C3 C4 1.398(4) .
C6 C7 1.517(3) .
C7 C8 1.528(3) .
C8 C9 1.532(3) .
C11 C12 1.386(3) .
C11 C16 1.400(3) .
C12 C13 1.398(3) .
C13 C14 1.384(4) .
C14 C15 1.364(4) .
C15 C16 1.388(3) .
C17 C22 1.396(3) .
C17 C18 1.399(3) .
C18 C19 1.389(3) .
C19 C20 1.383(4) .
C20 C21 1.373(4) .
C21 C22 1.387(3) .
C23 C24 1.391(3) .
C23 C28 1.401(3) .
C24 C25 1.390(3) .
C25 C26 1.382(4) .
C26 C27 1.384(4) .
C27 C28 1.381(3) .
C29 C30 1.394(3) .
C29 C34 1.395(3) .
C30 C31 1.388(3) .
C31 C32 1.384(3) .
C32 C33 1.384(3) .
C33 C34 1.387(3) .
C36 C37 1.400(4) .
C37 C38 1.381(4) .
C36' C37' 1.397(5) .
C37' C38' 1.408(5) .
C36" C37" 1.397(5) .
C40 C41 1.522(3) .
C41 C42 1.524(4) .
C42 C43 1.524(3) .
C45 C50 1.391(3) .
C45 C46 1.397(3) .
C46 C47 1.389(3) .
C47 C48 1.378(4) .
C48 C49 1.382(4) .
C49 C50 1.389(3) .
C51 C52 1.391(3) .
C51 C56 1.398(3) .
C52 C53 1.392(3) .
C53 C54 1.382(3) .
C54 C55 1.392(3) .
C55 C56 1.385(3) .
C57 C62 1.393(3) .
C57 C58 1.394(3) .
C58 C59 1.390(3) .
C59 C60 1.388(4) .
C60 C61 1.378(4) .
C61 C62 1.387(3) .
C63 C68 1.391(3) .
C63 C64 1.397(3) .
C64 C65 1.383(3) .
C65 C66 1.384(4) .
C66 C67 1.370(4) .
C67 C68 1.385(3) .
C69 Cl2 0.808(6) 2_744
C69 C69 0.921(12) 2_744
C69 Cl2' 1.557(8) 2_744
C69 Cl2' 1.557(7) .
C69 Cl1 1.651(7) .
C69 Cl2 1.722(8) .
C69 Cl1 2.106(7) 2_744
Cl1 Cl2' 1.041(5) 2_744
Cl1 Cl2 1.481(8) 2_744
Cl1 C69 2.106(7) 2_744
Cl2 C69 0.808(6) 2_744
Cl2 Cl1 1.481(8) 2_744
Cl2' Cl1 1.041(5) 2_744
Cl2' C69 1.557(8) 2_744
