#------------------------------------------------------------------------------
#$Date: 2014-07-12 01:16:09 +0300 (Sat, 12 Jul 2014) $
#$Revision: 120081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/00/4300064.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_4300064
loop_
_publ_author_name
'Virginie Béreau'
'Christopher G. Pernin'
'James A. Ibers'
_publ_section_title
;
Reactivity of the [Mo3(μ3-S)(μ2-S2)3Br6]2- Anion toward the
Imidodiphosphinochalcogenido Ligands [N(QPPh2)2]- (Q = S, Se): Synthesis
and Characterization of [Mo3(μ3-S)(μ2-S2)3{N(QPPh2)2}3]Br
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              854
_journal_page_last               856
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         '[(C72 H60 Mo3 N3 P6 S13) Br]. 2[C H2 Cl2]'
_chemical_formula_sum            'C74 H64 Br Cl4 Mo3 N3 P6 S13'
_chemical_formula_weight         2107.41
_chemical_melting_point          316(1)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.570(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.309(4)
_cell_length_b                   24.971(8)
_cell_length_c                   26.206(8)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.56
_cell_volume                     8692(5)
_computing_cell_refinement       'SAINT-Plus version 5.101 (Bruker, 1997)'
_computing_data_collection       'SMART version 5.101 (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus version 5.101 (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Standard-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0644
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            52806
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  0.622
_exptl_absorpt_correction_T_min  0.518
_exptl_absorpt_correction_type   'Semi-empirical ellipsoidal'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedron
_exptl_crystal_F_000             4224
_refine_diff_density_max         2.569
_refine_diff_density_min         -1.218
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.503
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         15259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.503
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          5.541
_refine_ls_shift/su_mean         0.085
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0400P)²+0.0000sinθ/λ] 
 where P = 1.00000Fo² + 0.00000Fc² 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                10311
_reflns_number_total             15259
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4300064
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.32333(5) 1.27668(2) 0.17083(2) 0.01984(14) Uani 1 1 d . . .
Mo2 Mo 0.30441(5) 1.38279(2) 0.19447(2) 0.02031(14) Uani 1 1 d . . .
Mo3 Mo 0.26620(5) 1.30666(2) 0.26533(2) 0.02086(15) Uani 1 1 d . . .
S1 S 0.42621(14) 1.32359(7) 0.23284(6) 0.0246(4) Uani 1 1 d . . .
S2 S 0.21610(14) 1.33872(7) 0.12368(6) 0.0245(4) Uani 1 1 d . . .
S3 S 0.36612(14) 1.35042(7) 0.11243(6) 0.0245(4) Uani 1 1 d . . .
S4 S 0.14718(14) 1.37366(6) 0.23493(6) 0.0243(4) Uani 1 1 d . . .
S5 S 0.26125(14) 1.40419(7) 0.28317(6) 0.0244(4) Uani 1 1 d . . .
S6 S 0.17013(13) 1.24929(7) 0.20766(6) 0.0235(4) Uani 1 1 d . . .
S7 S 0.29570(13) 1.21196(6) 0.24078(6) 0.0233(4) Uani 1 1 d . . .
S8 S 0.49314(14) 1.23770(7) 0.14971(7) 0.0276(4) Uani 1 1 d . . .
S9 S 0.26256(14) 1.22107(7) 0.09292(6) 0.0242(4) Uani 1 1 d . . .
S10 S 0.44733(14) 1.44903(7) 0.21250(6) 0.0263(4) Uani 1 1 d . . .
S11 S 0.20905(14) 1.46592(7) 0.16147(6) 0.0271(4) Uani 1 1 d . . .
S12 S 0.37863(16) 1.28496(7) 0.34384(6) 0.0344(5) Uani 1 1 d . . .
S13 S 0.12571(15) 1.27513(7) 0.32075(7) 0.0312(4) Uani 1 1 d . . .
P1 P 0.48543(14) 1.15796(7) 0.16169(7) 0.0257(4) Uani 1 1 d . . .
P2 P 0.28489(14) 1.14320(7) 0.11106(6) 0.0237(4) Uani 1 1 d . . .
P3 P 0.48527(15) 1.47837(7) 0.14437(7) 0.0259(4) Uani 1 1 d . . .
P4 P 0.27888(15) 1.49219(7) 0.09967(7) 0.0250(4) Uani 1 1 d . . .
P5 P 0.33995(18) 1.33319(8) 0.40128(7) 0.0393(6) Uani 1 1 d . . .
P6 P 0.12122(18) 1.32469(8) 0.38178(7) 0.0373(5) Uani 1 1 d . . .
N1 N 0.3897(4) 1.1257(2) 0.1377(2) 0.0271(14) Uani 1 1 d . . .
N2 N 0.3987(4) 1.4979(2) 0.1047(2) 0.0278(14) Uani 1 1 d . . .
N3 N 0.2253(6) 1.3422(3) 0.4105(3) 0.061(2) Uani 1 1 d . . .
C1 C 0.5009(5) 1.1433(3) 0.2298(3) 0.0300(17) Uani 1 1 d . . .
C2 C 0.4692(5) 1.0938(3) 0.2478(3) 0.0320(18) Uani 1 1 d . . .
H2B H 0.4426 1.0675 0.2245 0.038 Uiso 1 1 calc R . .
C3 C 0.4765(6) 1.0832(3) 0.2993(3) 0.040(2) Uani 1 1 d . . .
H3B H 0.4550 1.0496 0.3115 0.048 Uiso 1 1 calc R . .
C4 C 0.5146(6) 1.1207(4) 0.3333(3) 0.044(2) Uani 1 1 d . . .
H4A H 0.5200 1.1127 0.3688 0.053 Uiso 1 1 calc R . .
C5 C 0.5448(6) 1.1692(3) 0.3168(3) 0.045(2) Uani 1 1 d . . .
H5A H 0.5709 1.1950 0.3407 0.054 Uiso 1 1 calc R . .
C6 C 0.5375(6) 1.1816(3) 0.2644(3) 0.0347(18) Uani 1 1 d . . .
H6A H 0.5575 1.2158 0.2529 0.042 Uiso 1 1 calc R . .
C7 C 0.5958(5) 1.1313(3) 0.1332(3) 0.0297(17) Uani 1 1 d . . .
C8 C 0.5980(7) 1.1322(4) 0.0802(3) 0.059(3) Uani 1 1 d . . .
H8A H 0.5437 1.1480 0.0603 0.070 Uiso 1 1 calc R . .
C9 C 0.6787(8) 1.1101(4) 0.0558(4) 0.068(3) Uani 1 1 d . . .
H9A H 0.6790 1.1111 0.0195 0.082 Uiso 1 1 calc R . .
C10 C 0.7567(7) 1.0874(4) 0.0837(4) 0.062(3) Uani 1 1 d . . .
H10A H 0.8105 1.0716 0.0669 0.074 Uiso 1 1 calc R . .
C11 C 0.7582(7) 1.0870(3) 0.1354(4) 0.055(3) Uani 1 1 d . . .
H11A H 0.8138 1.0716 0.1546 0.066 Uiso 1 1 calc R . .
C12 C 0.6774(6) 1.1095(3) 0.1612(3) 0.042(2) Uani 1 1 d . . .
H12A H 0.6794 1.1095 0.1975 0.050 Uiso 1 1 calc R . .
C13 C 0.1834(6) 1.1215(3) 0.1502(2) 0.0278(17) Uani 1 1 d . . .
C14 C 0.2046(6) 1.0823(3) 0.1872(3) 0.038(2) Uani 1 1 d . . .
H14A H 0.2688 1.0655 0.1905 0.046 Uiso 1 1 calc R . .
C15 C 0.1289(8) 1.0682(4) 0.2195(3) 0.054(3) Uani 1 1 d . . .
H15A H 0.1420 1.0414 0.2447 0.064 Uiso 1 1 calc R . .
C16 C 0.0372(7) 1.0921(4) 0.2154(3) 0.052(2) Uani 1 1 d . . .
H16A H -0.0124 1.0825 0.2382 0.063 Uiso 1 1 calc R . .
C17 C 0.0158(7) 1.1299(3) 0.1785(3) 0.046(2) Uani 1 1 d . . .
H17A H -0.0491 1.1458 0.1749 0.055 Uiso 1 1 calc R . .
C18 C 0.0895(6) 1.1445(3) 0.1466(3) 0.0314(17) Uani 1 1 d . . .
H18A H 0.0750 1.1713 0.1214 0.038 Uiso 1 1 calc R . .
C19 C 0.2675(6) 1.1079(3) 0.0509(3) 0.0270(16) Uani 1 1 d . . .
C20 C 0.1801(6) 1.1144(3) 0.0198(3) 0.0371(19) Uani 1 1 d . . .
H20A H 0.1276 1.1364 0.0309 0.045 Uiso 1 1 calc R . .
C21 C 0.1684(7) 1.0896(3) -0.0264(3) 0.046(2) Uani 1 1 d . . .
H21A H 0.1079 1.0943 -0.0471 0.055 Uiso 1 1 calc R . .
C22 C 0.2445(7) 1.0577(3) -0.0434(3) 0.051(2) Uani 1 1 d . . .
H22A H 0.2362 1.0402 -0.0756 0.061 Uiso 1 1 calc R . .
C23 C 0.3312(8) 1.0514(4) -0.0138(3) 0.065(3) Uani 1 1 d . . .
H23A H 0.3850 1.0307 -0.0257 0.078 Uiso 1 1 calc R . .
C24 C 0.3405(7) 1.0753(3) 0.0339(3) 0.054(3) Uani 1 1 d . . .
H24A H 0.3994 1.0689 0.0553 0.065 Uiso 1 1 calc R . .
C25 C 0.5655(6) 1.5354(3) 0.1595(3) 0.0293(17) Uani 1 1 d . . .
C26 C 0.6607(6) 1.5283(3) 0.1829(3) 0.043(2) Uani 1 1 d . . .
H26A H 0.6848 1.4932 0.1906 0.052 Uiso 1 1 calc R . .
C27 C 0.7212(7) 1.5725(3) 0.1953(3) 0.048(2) Uani 1 1 d . . .
H27A H 0.7867 1.5676 0.2111 0.058 Uiso 1 1 calc R . .
C28 C 0.6865(7) 1.6227(3) 0.1846(3) 0.051(2) Uani 1 1 d . . .
H28A H 0.7273 1.6529 0.1935 0.061 Uiso 1 1 calc R . .
C29 C 0.5914(7) 1.6299(3) 0.1607(3) 0.048(2) Uani 1 1 d . . .
H29A H 0.5677 1.6650 0.1527 0.057 Uiso 1 1 calc R . .
C30 C 0.5307(6) 1.5859(3) 0.1482(3) 0.0376(19) Uani 1 1 d . . .
H30A H 0.4654 1.5909 0.1321 0.045 Uiso 1 1 calc R . .
C31 C 0.5656(5) 1.4307(3) 0.1140(3) 0.0316(17) Uani 1 1 d . . .
C32 C 0.5851(6) 1.4388(3) 0.0631(3) 0.040(2) Uani 1 1 d . . .
H32A H 0.5584 1.4694 0.0455 0.048 Uiso 1 1 calc R . .
C33 C 0.6431(7) 1.4026(4) 0.0379(3) 0.053(2) Uani 1 1 d . . .
H33A H 0.6566 1.4086 0.0032 0.064 Uiso 1 1 calc R . .
C34 C 0.6810(7) 1.3583(4) 0.0629(4) 0.056(2) Uani 1 1 d . . .
H34A H 0.7211 1.3336 0.0454 0.067 Uiso 1 1 calc R . .
C35 C 0.6621(7) 1.3491(3) 0.1123(4) 0.057(3) Uani 1 1 d . . .
H35A H 0.6880 1.3179 0.1292 0.068 Uiso 1 1 calc R . .
C36 C 0.6034(6) 1.3863(3) 0.1391(3) 0.040(2) Uani 1 1 d . . .
H36A H 0.5908 1.3804 0.1740 0.048 Uiso 1 1 calc R . .
C37 C 0.2276(6) 1.5573(3) 0.0869(3) 0.0285(17) Uani 1 1 d . . .
C38 C 0.2463(6) 1.5973(3) 0.1237(3) 0.039(2) Uani 1 1 d . . .
H38A H 0.2819 1.5887 0.1552 0.047 Uiso 1 1 calc R . .
C39 C 0.2132(7) 1.6491(3) 0.1145(4) 0.052(2) Uani 1 1 d . . .
H39A H 0.2270 1.6763 0.1394 0.062 Uiso 1 1 calc R . .
C40 C 0.1596(7) 1.6613(3) 0.0688(4) 0.054(3) Uani 1 1 d . . .
H40A H 0.1360 1.6967 0.0626 0.065 Uiso 1 1 calc R . .
C41 C 0.1410(7) 1.6232(3) 0.0333(3) 0.049(2) Uani 1 1 d . . .
H41A H 0.1054 1.6324 0.0019 0.059 Uiso 1 1 calc R . .
C42 C 0.1733(6) 1.5699(3) 0.0416(3) 0.039(2) Uani 1 1 d . . .
H42A H 0.1580 1.5430 0.0167 0.047 Uiso 1 1 calc R . .
C43 C 0.2470(6) 1.4508(3) 0.0440(3) 0.0282(17) Uani 1 1 d . . .
C44 C 0.1526(6) 1.4284(3) 0.0355(3) 0.0375(19) Uani 1 1 d . . .
H44A H 0.1014 1.4352 0.0584 0.045 Uiso 1 1 calc R . .
C45 C 0.1335(7) 1.3956(4) -0.0072(3) 0.055(3) Uani 1 1 d . . .
H45A H 0.0691 1.3794 -0.0128 0.066 Uiso 1 1 calc R . .
C46 C 0.2054(8) 1.3864(3) -0.0408(3) 0.056(3) Uani 1 1 d . . .
H46A H 0.1911 1.3638 -0.0694 0.068 Uiso 1 1 calc R . .
C47 C 0.3000(7) 1.4099(3) -0.0333(3) 0.047(2) Uani 1 1 d . . .
H47A H 0.3501 1.4043 -0.0570 0.057 Uiso 1 1 calc R . .
C48 C 0.3195(6) 1.4418(3) 0.0094(3) 0.0370(19) Uani 1 1 d . . .
H48A H 0.3840 1.4578 0.0151 0.044 Uiso 1 1 calc R . .
C49 C 0.3977(6) 1.3981(3) 0.3968(3) 0.036(2) Uani 1 1 d . . .
C50 C 0.4635(6) 1.4105(3) 0.3596(3) 0.042(2) Uani 1 1 d . . .
H50A H 0.4792 1.3842 0.3352 0.051 Uiso 1 1 calc R . .
C51 C 0.5082(7) 1.4623(3) 0.3575(3) 0.054(3) Uani 1 1 d . . .
H51A H 0.5541 1.4711 0.3324 0.064 Uiso 1 1 calc R . .
C52 C 0.4812(7) 1.4997(3) 0.3941(4) 0.058(3) Uani 1 1 d . . .
H52A H 0.5083 1.5349 0.3930 0.069 Uiso 1 1 calc R . .
C53 C 0.4172(7) 1.4877(3) 0.4315(4) 0.054(3) Uani 1 1 d . . .
H53A H 0.4017 1.5138 0.4562 0.065 Uiso 1 1 calc R . .
C54 C 0.3753(7) 1.4364(3) 0.4328(3) 0.053(2) Uani 1 1 d . . .
H54A H 0.3309 1.4277 0.4586 0.064 Uiso 1 1 calc R . .
C55 C 0.4066(9) 1.3019(3) 0.4571(3) 0.059(3) Uani 1 1 d . . .
C56 C 0.3556(12) 1.2903(4) 0.4981(3) 0.099(5) Uani 1 1 d . . .
H56A H 0.2864 1.2995 0.4990 0.119 Uiso 1 1 calc R . .
C57 C 0.4088(9) 1.2631(4) 0.5419(4) 0.071(3) Uani 1 1 d . . .
H57A H 0.3775 1.2558 0.5727 0.085 Uiso 1 1 calc R . .
C58 C 0.5057(12) 1.2492(5) 0.5349(4) 0.099(5) Uani 1 1 d . . .
H58A H 0.5400 1.2308 0.5625 0.119 Uiso 1 1 calc R . .
C59 C 0.5614(10) 1.2585(4) 0.4924(4) 0.086(4) Uani 1 1 d . . .
H59A H 0.6290 1.2470 0.4901 0.104 Uiso 1 1 calc R . .
C60 C 0.5076(9) 1.2863(4) 0.4537(4) 0.076(4) Uani 1 1 d . . .
H60A H 0.5404 1.2951 0.4237 0.092 Uiso 1 1 calc R . .
C61 C 0.0435(7) 1.2890(3) 0.4249(3) 0.0368(19) Uani 1 1 d . . .
C62 C -0.0314(8) 1.3134(4) 0.4489(4) 0.073(3) Uani 1 1 d . . .
H62A H -0.0450 1.3503 0.4428 0.087 Uiso 1 1 calc R . .
C63 C -0.0879(12) 1.2854(4) 0.4819(5) 0.125(6) Uani 1 1 d . . .
H63A H -0.1405 1.3033 0.4979 0.151 Uiso 1 1 calc R . .
C64 C -0.0705(9) 1.2327(4) 0.4924(4) 0.079(3) Uani 1 1 d . . .
H64A H -0.1099 1.2139 0.5155 0.095 Uiso 1 1 calc R . .
C65 C 0.0048(7) 1.2074(4) 0.4689(3) 0.056(3) Uani 1 1 d . . .
H65A H 0.0193 1.1708 0.4758 0.067 Uiso 1 1 calc R . .
C66 C 0.0604(7) 1.2360(4) 0.4346(4) 0.060(3) Uani 1 1 d . . .
H66A H 0.1116 1.2180 0.4176 0.072 Uiso 1 1 calc R . .
C67 C 0.0504(8) 1.3837(3) 0.3637(3) 0.055(3) Uani 1 1 d . . .
C68 C -0.0422(9) 1.3802(4) 0.3372(3) 0.067(3) Uani 1 1 d . . .
H68A H -0.0670 1.3459 0.3272 0.080 Uiso 1 1 calc R . .
C69 C -0.0992(12) 1.4239(5) 0.3250(4) 0.101(5) Uani 1 1 d . . .
H69A H -0.1642 1.4208 0.3082 0.122 Uiso 1 1 calc R . .
C70 C -0.0575(15) 1.4742(6) 0.3384(5) 0.116(7) Uani 1 1 d . . .
H70A H -0.0950 1.5056 0.3295 0.139 Uiso 1 1 calc R . .
C71 C 0.0307(14) 1.4791(5) 0.3625(5) 0.108(6) Uani 1 1 d . . .
H71A H 0.0564 1.5139 0.3702 0.129 Uiso 1 1 calc R . .
C72 C 0.0882(10) 1.4340(3) 0.3773(4) 0.081(4) Uani 1 1 d . . .
H72A H 0.1512 1.4377 0.3961 0.098 Uiso 1 1 calc R . .
C73 C -0.1081(9) 1.4408(4) 0.1315(4) 0.079(3) Uiso 1 1 d . . .
H73A H -0.0535 1.4155 0.1242 0.094 Uiso 1 1 calc R . .
H73B H -0.1727 1.4227 0.1218 0.094 Uiso 1 1 calc R . .
C74 C 0.8525(14) 1.2651(7) 0.2498(7) 0.181(8) Uiso 1 1 d . . .
H74A H 0.8968 1.2921 0.2350 0.217 Uiso 1 1 calc R . .
H74B H 0.8924 1.2425 0.2747 0.217 Uiso 1 1 calc R . .
Cl1 Cl -0.1029(2) 1.45171(10) 0.19688(9) 0.0660(7) Uani 1 1 d . . .
Cl2 Cl -0.0984(3) 1.49459(10) 0.09343(10) 0.0831(9) Uani 1 1 d . . .
Cl3 Cl 0.7856(2) 1.22580(12) 0.20140(13) 0.0909(10) Uani 1 1 d . . .
Cl4 Cl 0.7399(6) 1.2971(4) 0.2791(4) 0.443(8) Uani 1 1 d . . .
Br1 Br 0.00890(6) 1.31777(3) 0.15812(3) 0.0391(2) Uani 1 1 d . . .
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'
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'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
S1 Mo1 S2 109.52(6) . . ?
S1 Mo1 S6 109.46(6) . . ?
S2 Mo1 S6 84.17(7) . . ?
S1 Mo1 S3 84.90(6) . . ?
S2 Mo1 S3 49.83(6) . . ?
S6 Mo1 S3 133.62(6) . . ?
S1 Mo1 S7 85.50(6) . . ?
S2 Mo1 S7 133.56(7) . . ?
S6 Mo1 S7 49.66(6) . . ?
S3 Mo1 S7 170.34(6) . . ?
S1 Mo1 S8 81.70(6) . . ?
S2 Mo1 S8 129.91(6) . . ?
S6 Mo1 S8 139.60(6) . . ?
S3 Mo1 S8 84.79(6) . . ?
S7 Mo1 S8 94.90(6) . . ?
S1 Mo1 S9 163.03(7) . . ?
S2 Mo1 S9 77.93(6) . . ?
S6 Mo1 S9 86.11(6) . . ?
S3 Mo1 S9 89.08(6) . . ?
S7 Mo1 S9 100.45(6) . . ?
S8 Mo1 S9 81.96(6) . . ?
S1 Mo1 Mo2 54.77(4) . . ?
S2 Mo1 Mo2 55.29(4) . . ?
S6 Mo1 Mo2 95.28(5) . . ?
S3 Mo1 Mo2 56.59(4) . . ?
S7 Mo1 Mo2 116.25(5) . . ?
S8 Mo1 Mo2 120.90(5) . . ?
S9 Mo1 Mo2 132.63(4) . . ?
S1 Mo1 Mo3 54.96(5) . . ?
S2 Mo1 Mo3 95.71(5) . . ?
S6 Mo1 Mo3 54.96(4) . . ?
S3 Mo1 Mo3 116.21(5) . . ?
S7 Mo1 Mo3 56.60(4) . . ?
S8 Mo1 Mo3 126.83(5) . . ?
S9 Mo1 Mo3 141.07(5) . . ?
Mo2 Mo1 Mo3 59.74(2) . . ?
S1 Mo2 S2 109.32(6) . . ?
S1 Mo2 S4 110.08(6) . . ?
S2 Mo2 S4 84.26(6) . . ?
S1 Mo2 S3 84.84(6) . . ?
S2 Mo2 S3 49.78(6) . . ?
S4 Mo2 S3 133.75(6) . . ?
S1 Mo2 S5 85.94(6) . . ?
S2 Mo2 S5 133.65(7) . . ?
S4 Mo2 S5 49.69(6) . . ?
S3 Mo2 S5 170.74(6) . . ?
S1 Mo2 S10 80.97(6) . . ?
S2 Mo2 S10 140.04(6) . . ?
S4 Mo2 S10 129.68(6) . . ?
S3 Mo2 S10 95.09(6) . . ?
S5 Mo2 S10 84.27(6) . . ?
S1 Mo2 S11 164.15(6) . . ?
S2 Mo2 S11 84.37(6) . . ?
S4 Mo2 S11 78.43(6) . . ?
S3 Mo2 S11 98.94(6) . . ?
S5 Mo2 S11 90.17(6) . . ?
S10 Mo2 S11 83.36(6) . . ?
S1 Mo2 Mo3 55.13(5) . . ?
S2 Mo2 Mo3 95.94(5) . . ?
S4 Mo2 Mo3 55.38(4) . . ?
S3 Mo2 Mo3 116.63(5) . . ?
S5 Mo2 Mo3 56.61(4) . . ?
S10 Mo2 Mo3 119.74(5) . . ?
S11 Mo2 Mo3 133.38(5) . . ?
S1 Mo2 Mo1 54.70(4) . . ?
S2 Mo2 Mo1 55.15(4) . . ?
S4 Mo2 Mo1 95.88(4) . . ?
S3 Mo2 Mo1 56.56(4) . . ?
S5 Mo2 Mo1 116.71(4) . . ?
S10 Mo2 Mo1 126.42(5) . . ?
S11 Mo2 Mo1 139.53(5) . . ?
Mo3 Mo2 Mo1 60.19(3) . . ?
S1 Mo3 S6 109.58(6) . . ?
S1 Mo3 S4 110.08(6) . . ?
S6 Mo3 S4 83.82(6) . . ?
S1 Mo3 S5 85.87(6) . . ?
S6 Mo3 S5 133.39(6) . . ?
S4 Mo3 S5 49.84(6) . . ?
S1 Mo3 S7 85.26(6) . . ?
S6 Mo3 S7 49.81(6) . . ?
S4 Mo3 S7 133.37(6) . . ?
S5 Mo3 S7 171.07(7) . . ?
S1 Mo3 S12 80.31(7) . . ?
S6 Mo3 S12 130.67(6) . . ?
S4 Mo3 S12 139.76(6) . . ?
S5 Mo3 S12 94.49(6) . . ?
S7 Mo3 S12 84.94(6) . . ?
S1 Mo3 S13 163.39(6) . . ?
S6 Mo3 S13 78.11(6) . . ?
S4 Mo3 S13 85.00(7) . . ?
S5 Mo3 S13 99.55(6) . . ?
S7 Mo3 S13 89.25(6) . . ?
S12 Mo3 S13 83.60(7) . . ?
S1 Mo3 Mo2 54.81(4) . . ?
S6 Mo3 Mo2 95.87(5) . . ?
S4 Mo3 Mo2 55.70(5) . . ?
S5 Mo3 Mo2 56.80(4) . . ?
S7 Mo3 Mo2 116.57(5) . . ?
S12 Mo3 Mo2 125.30(5) . . ?
S13 Mo3 Mo2 140.70(5) . . ?
S1 Mo3 Mo1 54.57(4) . . ?
S6 Mo3 Mo1 55.48(5) . . ?
S4 Mo3 Mo1 96.02(5) . . ?
S5 Mo3 Mo1 116.79(5) . . ?
S7 Mo3 Mo1 56.60(4) . . ?
S12 Mo3 Mo1 119.60(6) . . ?
S13 Mo3 Mo1 132.99(5) . . ?
Mo2 Mo3 Mo1 60.07(3) . . ?
Mo1 S1 Mo2 70.53(5) . . ?
Mo1 S1 Mo3 70.47(6) . . ?
Mo2 S1 Mo3 70.07(6) . . ?
S3 S2 Mo1 67.27(7) . . ?
S3 S2 Mo2 67.22(7) . . ?
Mo1 S2 Mo2 69.56(5) . . ?
S3 S2 Br1 170.49(9) . . ?
Mo1 S2 Br1 105.14(6) . . ?
Mo2 S2 Br1 105.21(6) . . ?
S2 S3 Mo1 62.90(7) . . ?
S2 S3 Mo2 63.00(7) . . ?
Mo1 S3 Mo2 66.86(5) . . ?
S5 S4 Mo3 67.00(7) . . ?
S5 S4 Mo2 66.98(7) . . ?
Mo3 S4 Mo2 68.91(5) . . ?
S5 S4 Br1 170.31(10) . . ?
Mo3 S4 Br1 105.28(6) . . ?
Mo2 S4 Br1 105.23(6) . . ?
S4 S5 Mo3 63.16(6) . . ?
S4 S5 Mo2 63.33(7) . . ?
Mo3 S5 Mo2 66.58(4) . . ?
S7 S6 Mo3 67.49(7) . . ?
S7 S6 Mo1 67.18(7) . . ?
Mo3 S6 Mo1 69.56(5) . . ?
S7 S6 Br1 171.22(9) . . ?
Mo3 S6 Br1 105.88(6) . . ?
Mo1 S6 Br1 105.50(6) . . ?
S6 S7 Mo1 63.16(7) . . ?
S6 S7 Mo3 62.70(6) . . ?
Mo1 S7 Mo3 66.80(5) . . ?
P1 S8 Mo1 106.74(9) . . ?
P2 S9 Mo1 107.47(8) . . ?
P3 S10 Mo2 107.25(9) . . ?
P4 S11 Mo2 106.90(9) . . ?
P5 S12 Mo3 108.28(11) . . ?
P6 S13 Mo3 108.56(10) . . ?
N1 P1 C7 107.4(3) . . ?
N1 P1 C1 108.8(3) . . ?
C7 P1 C1 106.5(3) . . ?
N1 P1 S8 118.8(2) . . ?
C7 P1 S8 104.3(2) . . ?
C1 P1 S8 110.3(2) . . ?
N1 P2 C19 108.1(3) . . ?
N1 P2 C13 109.4(3) . . ?
C19 P2 C13 106.6(3) . . ?
N1 P2 S9 118.9(2) . . ?
C19 P2 S9 104.8(2) . . ?
C13 P2 S9 108.3(2) . . ?
N2 P3 C25 107.3(3) . . ?
N2 P3 C31 109.8(3) . . ?
C25 P3 C31 104.9(3) . . ?
N2 P3 S10 118.8(2) . . ?
C25 P3 S10 105.6(2) . . ?
C31 P3 S10 109.6(2) . . ?
N2 P4 C37 107.5(3) . . ?
N2 P4 C43 107.4(3) . . ?
C37 P4 C43 107.4(3) . . ?
N2 P4 S11 118.0(2) . . ?
C37 P4 S11 104.8(3) . . ?
C43 P4 S11 111.2(2) . . ?
N3 P5 C49 107.6(4) . . ?
N3 P5 C55 111.3(5) . . ?
C49 P5 C55 104.4(3) . . ?
N3 P5 S12 119.6(3) . . ?
C49 P5 S12 111.0(3) . . ?
C55 P5 S12 101.9(3) . . ?
N3 P6 C67 109.0(4) . . ?
N3 P6 C61 110.7(4) . . ?
C67 P6 C61 104.9(4) . . ?
N3 P6 S13 118.2(3) . . ?
C67 P6 S13 109.5(3) . . ?
C61 P6 S13 103.8(2) . . ?
P2 N1 P1 133.8(3) . . ?
P3 N2 P4 135.1(4) . . ?
P5 N3 P6 135.1(4) . . ?
C2 C1 C6 119.3(7) . . ?
C2 C1 P1 119.4(5) . . ?
C6 C1 P1 121.1(6) . . ?
C1 C2 C3 119.8(7) . . ?
C4 C3 C2 120.7(7) . . ?
C5 C4 C3 120.5(8) . . ?
C4 C5 C6 120.4(8) . . ?
C1 C6 C5 119.3(7) . . ?
C12 C7 C8 118.1(7) . . ?
C12 C7 P1 123.8(6) . . ?
C8 C7 P1 118.2(6) . . ?
C9 C8 C7 121.0(8) . . ?
C10 C9 C8 120.1(9) . . ?
C11 C10 C9 120.4(9) . . ?
C10 C11 C12 120.6(9) . . ?
C7 C12 C11 119.8(8) . . ?
C18 C13 C14 119.1(7) . . ?
C18 C13 P2 122.6(5) . . ?
C14 C13 P2 118.3(6) . . ?
C15 C14 C13 118.3(8) . . ?
C16 C15 C14 121.4(8) . . ?
C17 C16 C15 120.4(9) . . ?
C16 C17 C18 119.1(9) . . ?
C13 C18 C17 121.7(7) . . ?
C24 C19 C20 117.8(7) . . ?
C24 C19 P2 121.4(6) . . ?
C20 C19 P2 120.8(5) . . ?
C21 C20 C19 121.0(8) . . ?
C20 C21 C22 120.2(8) . . ?
C23 C22 C21 119.6(7) . . ?
C22 C23 C24 119.4(9) . . ?
C19 C24 C23 121.9(8) . . ?
C30 C25 C26 120.1(7) . . ?
C30 C25 P3 119.4(6) . . ?
C26 C25 P3 120.5(6) . . ?
C27 C26 C25 120.1(8) . . ?
C28 C27 C26 120.0(8) . . ?
C27 C28 C29 120.0(8) . . ?
C28 C29 C30 120.3(8) . . ?
C25 C30 C29 119.6(8) . . ?
C36 C31 C32 119.7(7) . . ?
C36 C31 P3 122.0(6) . . ?
C32 C31 P3 118.3(6) . . ?
C33 C32 C31 120.4(8) . . ?
C32 C33 C34 120.1(8) . . ?
C35 C34 C33 120.6(8) . . ?
C34 C35 C36 120.1(8) . . ?
C31 C36 C35 119.1(8) . . ?
C42 C37 C38 119.4(7) . . ?
C42 C37 P4 122.6(6) . . ?
C38 C37 P4 118.0(5) . . ?
C39 C38 C37 120.4(8) . . ?
C38 C39 C40 119.7(8) . . ?
C41 C40 C39 120.4(8) . . ?
C40 C41 C42 121.2(8) . . ?
C37 C42 C41 118.9(8) . . ?
C44 C43 C48 119.5(7) . . ?
C44 C43 P4 121.7(6) . . ?
C48 C43 P4 118.8(6) . . ?
C43 C44 C45 119.1(8) . . ?
C46 C45 C44 121.1(8) . . ?
C45 C46 C47 120.3(8) . . ?
C48 C47 C46 118.6(8) . . ?
C47 C48 C43 121.4(8) . . ?
C54 C49 C50 119.6(7) . . ?
C54 C49 P5 117.7(7) . . ?
C50 C49 P5 122.6(6) . . ?
C49 C50 C51 121.0(8) . . ?
C52 C51 C50 116.9(9) . . ?
C53 C52 C51 122.7(8) . . ?
C52 C53 C54 119.1(9) . . ?
C49 C54 C53 120.7(9) . . ?
C56 C55 C60 121.7(11) . . ?
C56 C55 P5 119.1(10) . . ?
C60 C55 P5 118.9(7) . . ?
C55 C56 C57 118.7(14) . . ?
C58 C57 C56 115.3(12) . . ?
C57 C58 C59 128.4(13) . . ?
C60 C59 C58 113.0(13) . . ?
C59 C60 C55 122.9(11) . . ?
C62 C61 C66 117.7(8) . . ?
C62 C61 P6 122.3(6) . . ?
C66 C61 P6 120.0(7) . . ?
C61 C62 C63 120.8(9) . . ?
C64 C63 C62 121.8(11) . . ?
C65 C64 C63 118.5(10) . . ?
C64 C65 C66 119.2(9) . . ?
C61 C66 C65 121.9(9) . . ?
C72 C67 C68 118.8(10) . . ?
C72 C67 P6 119.9(9) . . ?
C68 C67 P6 121.3(7) . . ?
C69 C68 C67 122.5(11) . . ?
C68 C69 C70 116.9(14) . . ?
C71 C70 C69 122.3(14) . . ?
C70 C71 C72 121.1(15) . . ?
C67 C72 C71 118.2(13) . . ?
Cl2 C73 Cl1 117.4(6) . . ?
Cl3 C74 Cl4 98.4(9) . . ?
S6 Br1 S4 65.01(5) . . ?
S6 Br1 S2 65.19(5) . . ?
S4 Br1 S2 65.30(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 S1 2.3686(18) . ?
Mo1 S2 2.3966(18) . ?
Mo1 S6 2.409(2) . ?
Mo1 S3 2.4831(18) . ?
Mo1 S7 2.4883(18) . ?
Mo1 S8 2.553(2) . ?
Mo1 S9 2.5584(17) . ?
Mo1 Mo2 2.7363(11) . ?
Mo1 Mo3 2.7396(11) . ?
Mo2 S1 2.3707(18) . ?
Mo2 S2 2.4005(17) . ?
Mo2 S4 2.415(2) . ?
Mo2 S3 2.4839(18) . ?
Mo2 S5 2.4870(18) . ?
Mo2 S10 2.5427(19) . ?
Mo2 S11 2.5556(18) . ?
Mo2 Mo3 2.7272(9) . ?
Mo3 S1 2.380(2) . ?
Mo3 S6 2.3937(18) . ?
Mo3 S4 2.4054(18) . ?
Mo3 S5 2.4815(18) . ?
Mo3 S7 2.4884(18) . ?
Mo3 S12 2.5265(18) . ?
Mo3 S13 2.562(2) . ?
S2 S3 2.057(3) . ?
S2 Br1 3.000(2) . ?
S4 S5 2.060(2) . ?
S4 Br1 2.9873(19) . ?
S6 S7 2.058(2) . ?
S6 Br1 2.9778(19) . ?
S8 P1 2.019(2) . ?
S9 P2 2.019(2) . ?
S10 P3 2.023(3) . ?
S11 P4 2.026(3) . ?
S12 P5 2.019(3) . ?
S13 P6 2.026(3) . ?
P1 N1 1.602(6) . ?
P1 C7 1.815(7) . ?
P1 C1 1.821(7) . ?
P2 N1 1.582(6) . ?
P2 C19 1.809(7) . ?
P2 C13 1.828(7) . ?
P3 N2 1.581(6) . ?
P3 C25 1.809(7) . ?
P3 C31 1.817(7) . ?
P4 N2 1.599(6) . ?
P4 C37 1.788(7) . ?
P4 C43 1.815(7) . ?
P5 N3 1.575(8) . ?
P5 C49 1.800(7) . ?
P5 C55 1.837(10) . ?
P6 N3 1.596(8) . ?
P6 C67 1.796(10) . ?
P6 C61 1.811(8) . ?
C1 C2 1.399(9) . ?
C1 C6 1.386(9) . ?
C2 C3 1.373(10) . ?
C3 C4 1.368(11) . ?
C4 C5 1.355(11) . ?
C5 C6 1.404(10) . ?
C7 C12 1.383(10) . ?
C7 C8 1.392(10) . ?
C8 C9 1.397(12) . ?
C9 C10 1.357(13) . ?
C10 C11 1.353(13) . ?
C11 C12 1.420(12) . ?
C13 C18 1.373(10) . ?
C13 C14 1.396(9) . ?
C14 C15 1.399(11) . ?
C15 C16 1.356(12) . ?
C16 C17 1.369(12) . ?
C17 C18 1.378(10) . ?
C19 C24 1.363(10) . ?
C19 C20 1.388(10) . ?
C20 C21 1.359(10) . ?
C21 C22 1.385(12) . ?
C22 C23 1.359(12) . ?
C23 C24 1.383(11) . ?
C25 C30 1.371(10) . ?
C25 C26 1.384(10) . ?
C26 C27 1.393(10) . ?
C27 C28 1.359(11) . ?
C28 C29 1.389(11) . ?
C29 C30 1.389(10) . ?
C31 C36 1.369(10) . ?
C31 C32 1.391(10) . ?
C32 C33 1.382(11) . ?
C33 C34 1.368(12) . ?
C34 C35 1.354(12) . ?
C35 C36 1.426(11) . ?
C37 C42 1.385(10) . ?
C37 C38 1.400(10) . ?
C38 C39 1.384(10) . ?
C39 C40 1.389(12) . ?
C40 C41 1.342(12) . ?
C41 C42 1.413(10) . ?
C43 C44 1.381(10) . ?
C43 C48 1.383(10) . ?
C44 C45 1.398(11) . ?
C45 C46 1.360(13) . ?
C46 C47 1.392(12) . ?
C47 C48 1.385(10) . ?
C49 C54 1.390(11) . ?
C49 C50 1.385(11) . ?
C50 C51 1.425(10) . ?
C51 C52 1.402(13) . ?
C52 C53 1.370(13) . ?
C53 C54 1.397(11) . ?
C55 C56 1.339(14) . ?
C55 C60 1.407(15) . ?
C56 C57 1.476(14) . ?
C57 C58 1.359(17) . ?
C58 C59 1.396(16) . ?
C59 C60 1.390(13) . ?
C61 C62 1.356(12) . ?
C61 C66 1.366(11) . ?
C62 C63 1.373(13) . ?
C63 C64 1.362(14) . ?
C64 C65 1.363(13) . ?
C65 C66 1.395(12) . ?
C67 C72 1.391(11) . ?
C67 C68 1.380(13) . ?
C68 C69 1.356(13) . ?
C69 C70 1.407(19) . ?
C70 C71 1.30(2) . ?
C71 C72 1.403(17) . ?
C73 Cl2 1.683(10) . ?
C73 Cl1 1.732(10) . ?
C74 Cl3 1.796(17) . ?
C74 Cl4 1.902(19) . ?
_journal_paper_doi 10.1021/ic9907056
