#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/56/4305635.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_4305635
loop_
_publ_author_name
'Lisa F. Szczepura'
'Karen A. Ketcham'
'Betty A. Ooro'
'Julia A. Edwards'
'Jeffrey N. Templeton'
'David L. Cedeño'
'Alan J. Jircitano'
_publ_contact_author             'Szczepura, Lisa F.'
_publ_contact_author_email       lfszcze@ilstu.edu
_publ_section_title
;
Synthesis and Study of Hexanuclear Molybdenum Clusters Containing Thiolate
Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7271
_journal_page_last               7278
_journal_paper_doi               10.1021/ic800613d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C88 H100 Cl8 Mo6 N2 O P4 S6'
_chemical_formula_weight         2377.18
_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                103.975(2)
_cell_angle_beta                 99.690(2)
_cell_angle_gamma                98.062(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3894(11)
_cell_length_b                   13.7651(12)
_cell_length_c                   15.0974(13)
_cell_measurement_temperature    193(2)
_cell_volume                     2418.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.1174
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15947
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism cut'
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10969
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0229P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                5788
_reflns_number_total             10969
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800613d-file003_2.cif
_cod_data_source_block           moppn
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4305635
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 0.39012(3) 0.89068(3) 0.42747(3) 0.02462(11) Uani 1 1 d . . .
Mo2 Mo 0.45106(3) 1.07968(3) 0.42435(3) 0.02445(11) Uani 1 1 d . . .
Mo3 Mo 0.59780(3) 0.95982(3) 0.42413(3) 0.02441(11) Uani 1 1 d . . .
Cl1 Cl 0.53415(10) 0.78242(8) 0.43190(8) 0.0292(3) Uani 1 1 d . . .
Cl2 Cl 0.44333(10) 0.93308(9) 0.28776(8) 0.0294(3) Uani 1 1 d . . .
Cl3 Cl 0.64946(9) 1.14098(8) 0.42527(8) 0.0280(3) Uani 1 1 d . . .
Cl4 Cl 0.74231(9) 0.98859(9) 0.56726(8) 0.0297(3) Uani 1 1 d . . .
S1 S 0.24224(11) 0.74508(10) 0.33079(9) 0.0373(3) Uani 1 1 d . . .
C1 C 0.1725(4) 0.7907(4) 0.2362(3) 0.0490(15) Uani 1 1 d . . .
H1A H 0.0966 0.7988 0.2453 0.059 Uiso 1 1 calc R . .
H1B H 0.2144 0.8583 0.2386 0.059 Uiso 1 1 calc R . .
C2 C 0.1644(6) 0.7206(6) 0.1445(4) 0.102(3) Uani 1 1 d . . .
H2A H 0.2353 0.7323 0.1246 0.152 Uiso 1 1 calc R . .
H2B H 0.1045 0.7322 0.0992 0.152 Uiso 1 1 calc R . .
H2C H 0.1481 0.6501 0.1484 0.152 Uiso 1 1 calc R . .
S2 S 0.37956(11) 1.18598(10) 0.32604(9) 0.0356(3) Uani 1 1 d . . .
C3 C 0.4406(5) 1.1571(4) 0.2230(3) 0.0441(14) Uani 1 1 d . . .
H3A H 0.5229 1.1714 0.2426 0.053 Uiso 1 1 calc R . .
H3B H 0.4164 1.0837 0.1899 0.053 Uiso 1 1 calc R . .
C4 C 0.4058(5) 1.2202(4) 0.1571(4) 0.0550(16) Uani 1 1 d . . .
H4A H 0.3272 1.2248 0.1544 0.083 Uiso 1 1 calc R . .
H4B H 0.4160 1.1876 0.0945 0.083 Uiso 1 1 calc R . .
H4C H 0.4517 1.2888 0.1798 0.083 Uiso 1 1 calc R . .
S3 S 0.72447(11) 0.90896(10) 0.31854(9) 0.0377(3) Uani 1 1 d . . .
C5 C 0.8625(4) 0.9887(5) 0.3748(4) 0.0587(17) Uani 1 1 d . . .
H5A H 0.8541 1.0606 0.3966 0.070 Uiso 1 1 calc R . .
H5B H 0.8936 0.9670 0.4302 0.070 Uiso 1 1 calc R . .
C6 C 0.9413(5) 0.9819(5) 0.3110(4) 0.0694(19) Uani 1 1 d . . .
H6A H 0.9593 0.9135 0.2973 0.104 Uiso 1 1 calc R . .
H6B H 1.0097 1.0326 0.3406 0.104 Uiso 1 1 calc R . .
H6C H 0.9071 0.9953 0.2528 0.104 Uiso 1 1 calc R . .
N N 0.7886(3) 0.4467(3) 0.1732(2) 0.0326(10) Uani 1 1 d . . .
P1 P 0.76048(10) 0.55793(9) 0.19691(8) 0.0265(3) Uani 1 1 d . . .
C111 C 0.6123(4) 0.5525(4) 0.1734(3) 0.0281(11) Uani 1 1 d . . .
C112 C 0.5418(4) 0.4638(4) 0.1179(3) 0.0359(13) Uani 1 1 d . . .
H112 H 0.5719 0.4052 0.0948 0.043 Uiso 1 1 calc R . .
C113 C 0.4285(4) 0.4597(4) 0.0957(3) 0.0417(14) Uani 1 1 d . . .
H113 H 0.3806 0.3988 0.0570 0.050 Uiso 1 1 calc R . .
C114 C 0.3845(4) 0.5449(4) 0.1302(4) 0.0467(15) Uani 1 1 d . . .
H114 H 0.3063 0.5421 0.1155 0.056 Uiso 1 1 calc R . .
C115 C 0.4528(4) 0.6327(4) 0.1851(4) 0.0525(16) Uani 1 1 d . . .
H115 H 0.4216 0.6902 0.2088 0.063 Uiso 1 1 calc R . .
C116 C 0.5667(4) 0.6391(4) 0.2065(3) 0.0396(13) Uani 1 1 d . . .
H116 H 0.6139 0.7013 0.2433 0.048 Uiso 1 1 calc R . .
C121 C 0.8164(4) 0.6229(4) 0.1193(3) 0.0289(11) Uani 1 1 d . . .
C122 C 0.8655(4) 0.5699(4) 0.0508(3) 0.0402(13) Uani 1 1 d . . .
H122 H 0.8739 0.5017 0.0478 0.048 Uiso 1 1 calc R . .
C123 C 0.9014(5) 0.6165(5) -0.0116(4) 0.0604(18) Uani 1 1 d . . .
H123 H 0.9353 0.5807 -0.0581 0.072 Uiso 1 1 calc R . .
C124 C 0.8889(5) 0.7151(6) -0.0081(4) 0.0638(19) Uani 1 1 d . . .
H124 H 0.9135 0.7468 -0.0524 0.077 Uiso 1 1 calc R . .
C125 C 0.8402(5) 0.7688(5) 0.0604(4) 0.0577(17) Uani 1 1 d . . .
H125 H 0.8315 0.8368 0.0629 0.069 Uiso 1 1 calc R . .
C126 C 0.8052(4) 0.7230(4) 0.1236(3) 0.0415(14) Uani 1 1 d . . .
H126 H 0.7729 0.7596 0.1709 0.050 Uiso 1 1 calc R . .
C131 C 0.8176(4) 0.6351(3) 0.3148(3) 0.0277(11) Uani 1 1 d . . .
C132 C 0.9274(4) 0.6888(4) 0.3375(3) 0.0363(13) Uani 1 1 d . . .
H132 H 0.9694 0.6870 0.2902 0.044 Uiso 1 1 calc R . .
C133 C 0.9752(5) 0.7445(4) 0.4281(3) 0.0460(15) Uani 1 1 d . . .
H133 H 1.0503 0.7800 0.4436 0.055 Uiso 1 1 calc R . .
C134 C 0.9130(5) 0.7479(4) 0.4960(4) 0.0501(16) Uani 1 1 d . . .
H134 H 0.9455 0.7868 0.5583 0.060 Uiso 1 1 calc R . .
C135 C 0.8054(5) 0.6964(4) 0.4753(3) 0.0397(13) Uani 1 1 d . . .
H135 H 0.7639 0.6999 0.5231 0.048 Uiso 1 1 calc R . .
C136 C 0.7564(4) 0.6388(3) 0.3846(3) 0.0319(12) Uani 1 1 d . . .
H136 H 0.6819 0.6022 0.3704 0.038 Uiso 1 1 calc R . .
P2 P 0.81890(11) 0.36429(10) 0.22418(8) 0.0294(3) Uani 1 1 d . . .
C211 C 0.7461(4) 0.2408(4) 0.1522(3) 0.0314(12) Uani 1 1 d . . .
C212 C 0.7091(5) 0.2267(4) 0.0583(3) 0.0454(15) Uani 1 1 d . . .
H212 H 0.7188 0.2828 0.0322 0.054 Uiso 1 1 calc R . .
C213 C 0.6798(5) 0.0616(4) 0.1329(4) 0.0527(16) Uani 1 1 d . . .
H213 H 0.6697 0.0054 0.1587 0.063 Uiso 1 1 calc R . .
C214 C 0.6435(5) 0.0483(5) 0.0389(4) 0.0647(19) Uani 1 1 d . . .
H214 H 0.6087 -0.0175 -0.0004 0.078 Uiso 1 1 calc R . .
C215 C 0.6572(5) 0.1300(5) 0.0009(4) 0.0661(19) Uani 1 1 d . . .
H215 H 0.6313 0.1203 -0.0641 0.079 Uiso 1 1 calc R . .
C216 C 0.7313(4) 0.1574(4) 0.1898(4) 0.0382(13) Uani 1 1 d . . .
H216 H 0.7568 0.1667 0.2548 0.046 Uiso 1 1 calc R . .
C221 C 0.7808(4) 0.3800(3) 0.3360(3) 0.0279(11) Uani 1 1 d . . .
C222 C 0.6681(4) 0.3766(4) 0.3373(3) 0.0381(13) Uani 1 1 d . . .
H222 H 0.6152 0.3642 0.2805 0.046 Uiso 1 1 calc R . .
C223 C 0.6333(4) 0.3913(4) 0.4217(4) 0.0409(13) Uani 1 1 d . . .
H223 H 0.5567 0.3898 0.4231 0.049 Uiso 1 1 calc R . .
C224 C 0.7110(5) 0.4080(4) 0.5034(4) 0.0454(14) Uani 1 1 d . . .
H224 H 0.6873 0.4170 0.5610 0.054 Uiso 1 1 calc R . .
C225 C 0.8225(5) 0.4116(4) 0.5024(3) 0.0482(15) Uani 1 1 d . . .
H225 H 0.8753 0.4235 0.5591 0.058 Uiso 1 1 calc R . .
C226 C 0.8575(4) 0.3979(4) 0.4181(3) 0.0411(14) Uani 1 1 d . . .
H226 H 0.9344 0.4010 0.4173 0.049 Uiso 1 1 calc R . .
C231 C 0.9662(4) 0.3641(4) 0.2418(3) 0.0292(11) Uani 1 1 d . . .
C232 C 1.0398(4) 0.4513(4) 0.2454(3) 0.0338(12) Uani 1 1 d . . .
H232 H 1.0116 0.5097 0.2364 0.041 Uiso 1 1 calc R . .
C233 C 1.1543(5) 0.4546(4) 0.2621(3) 0.0441(14) Uani 1 1 d . . .
H233 H 1.2041 0.5149 0.2650 0.053 Uiso 1 1 calc R . .
C234 C 1.1948(5) 0.3694(4) 0.2743(3) 0.0445(15) Uani 1 1 d . . .
H234 H 1.2729 0.3710 0.2858 0.053 Uiso 1 1 calc R . .
C235 C 1.1226(4) 0.2823(4) 0.2700(4) 0.0443(14) Uani 1 1 d . . .
H235 H 1.1515 0.2241 0.2786 0.053 Uiso 1 1 calc R . .
C236 C 1.0080(4) 0.2778(4) 0.2530(3) 0.0396(13) Uani 1 1 d . . .
H236 H 0.9587 0.2168 0.2491 0.048 Uiso 1 1 calc R . .
O O 0.0000 0.0000 0.0000 0.141(3) Uani 1 2 d S . .
C8 C 0.1387(10) -0.0010(10) 0.1277(10) 0.153(6) Uani 1 1 d . . .
C7A C 0.0943(18) -0.029(2) 0.033(3) 0.106(16) Uani 0.40(4) 1 d P . .
C7B C 0.054(3) 0.031(2) 0.0976(17) 0.196(15) Uani 0.60(4) 1 d P . .
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'
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'
O O 0.0106 0.0060 '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
Cl3 Mo1 S1 92.19(4) 2_676 . ?
Cl3 Mo1 Cl1 89.31(4) 2_676 . ?
S1 Mo1 Cl1 92.75(4) . . ?
Cl3 Mo1 Cl2 175.29(4) 2_676 . ?
S1 Mo1 Cl2 92.48(4) . . ?
Cl1 Mo1 Cl2 89.86(4) . . ?
Cl3 Mo1 Cl4 89.93(4) 2_676 2_676 ?
S1 Mo1 Cl4 92.12(4) . 2_676 ?
Cl1 Mo1 Cl4 175.09(4) . 2_676 ?
Cl2 Mo1 Cl4 90.50(4) . 2_676 ?
Cl3 Mo1 Mo3 58.19(3) 2_676 2_676 ?
S1 Mo1 Mo3 134.58(4) . 2_676 ?
Cl1 Mo1 Mo3 117.85(3) . 2_676 ?
Cl2 Mo1 Mo3 118.37(3) . 2_676 ?
Cl4 Mo1 Mo3 57.85(3) 2_676 2_676 ?
Cl3 Mo1 Mo2 118.23(3) 2_676 . ?
S1 Mo1 Mo2 134.82(4) . . ?
Cl1 Mo1 Mo2 118.27(3) . . ?
Cl2 Mo1 Mo2 58.33(3) . . ?
Cl4 Mo1 Mo2 58.08(3) 2_676 . ?
Mo3 Mo1 Mo2 60.064(16) 2_676 . ?
Cl3 Mo1 Mo2 58.07(3) 2_676 2_676 ?
S1 Mo1 Mo2 135.27(4) . 2_676 ?
Cl1 Mo1 Mo2 57.88(3) . 2_676 ?
Cl2 Mo1 Mo2 117.75(3) . 2_676 ?
Cl4 Mo1 Mo2 117.81(3) 2_676 2_676 ?
Mo3 Mo1 Mo2 59.979(15) 2_676 2_676 ?
Mo2 Mo1 Mo2 89.909(18) . 2_676 ?
Cl3 Mo1 Mo3 117.90(3) 2_676 . ?
S1 Mo1 Mo3 135.49(4) . . ?
Cl1 Mo1 Mo3 58.37(3) . . ?
Cl2 Mo1 Mo3 57.92(3) . . ?
Cl4 Mo1 Mo3 117.97(3) 2_676 . ?
Mo3 Mo1 Mo3 89.924(17) 2_676 . ?
Mo2 Mo1 Mo3 59.921(15) . . ?
Mo2 Mo1 Mo3 59.844(16) 2_676 . ?
S2 Mo2 Cl1 91.17(4) . 2_676 ?
S2 Mo2 Cl3 94.20(4) . . ?
Cl1 Mo2 Cl3 89.45(4) 2_676 . ?
S2 Mo2 Cl4 90.25(4) . 2_676 ?
Cl1 Mo2 Cl4 89.82(4) 2_676 2_676 ?
Cl3 Mo2 Cl4 175.50(4) . 2_676 ?
S2 Mo2 Cl2 93.40(4) . . ?
Cl1 Mo2 Cl2 175.41(4) 2_676 . ?
Cl3 Mo2 Cl2 89.81(4) . . ?
Cl4 Mo2 Cl2 90.57(4) 2_676 . ?
S2 Mo2 Mo1 134.17(4) . . ?
Cl1 Mo2 Mo1 118.47(3) 2_676 . ?
Cl3 Mo2 Mo1 118.32(3) . . ?
Cl4 Mo2 Mo1 58.37(3) 2_676 . ?
Cl2 Mo2 Mo1 58.15(3) . . ?
S2 Mo2 Mo3 137.01(3) . . ?
Cl1 Mo2 Mo3 118.00(3) 2_676 . ?
Cl3 Mo2 Mo3 58.12(3) . . ?
Cl4 Mo2 Mo3 118.55(3) 2_676 . ?
Cl2 Mo2 Mo3 57.96(3) . . ?
Mo1 Mo2 Mo3 60.212(16) . . ?
S2 Mo2 Mo3 132.96(3) . 2_676 ?
Cl1 Mo2 Mo3 58.56(3) 2_676 2_676 ?
Cl3 Mo2 Mo3 118.13(3) . 2_676 ?
Cl4 Mo2 Mo3 57.89(3) 2_676 2_676 ?
Cl2 Mo2 Mo3 118.05(3) . 2_676 ?
Mo1 Mo2 Mo3 59.931(15) . 2_676 ?
Mo3 Mo2 Mo3 90.015(17) . 2_676 ?
S2 Mo2 Mo1 135.67(4) . 2_676 ?
Cl1 Mo2 Mo1 58.16(3) 2_676 2_676 ?
Cl3 Mo2 Mo1 58.01(3) . 2_676 ?
Cl4 Mo2 Mo1 118.01(3) 2_676 2_676 ?
Cl2 Mo2 Mo1 117.80(3) . 2_676 ?
Mo1 Mo2 Mo1 90.091(18) . 2_676 ?
Mo3 Mo2 Mo1 59.851(15) . 2_676 ?
Mo3 Mo2 Mo1 60.128(16) 2_676 2_676 ?
S3 Mo3 Cl4 93.72(4) . . ?
S3 Mo3 Cl2 90.28(4) . . ?
Cl4 Mo3 Cl2 175.98(4) . . ?
S3 Mo3 Cl3 91.17(4) . . ?
Cl4 Mo3 Cl3 90.30(4) . . ?
Cl2 Mo3 Cl3 90.06(4) . . ?
S3 Mo3 Cl1 93.89(4) . . ?
Cl4 Mo3 Cl1 89.57(4) . . ?
Cl2 Mo3 Cl1 89.71(4) . . ?
Cl3 Mo3 Cl1 174.94(4) . . ?
S3 Mo3 Mo1 135.29(4) . 2_676 ?
Cl4 Mo3 Mo1 58.51(3) . 2_676 ?
Cl2 Mo3 Mo1 118.54(3) . 2_676 ?
Cl3 Mo3 Mo1 58.12(3) . 2_676 ?
Cl1 Mo3 Mo1 117.78(3) . 2_676 ?
S3 Mo3 Mo2 132.90(4) . . ?
Cl4 Mo3 Mo2 118.66(3) . . ?
Cl2 Mo3 Mo2 58.39(3) . . ?
Cl3 Mo3 Mo2 58.12(3) . . ?
Cl1 Mo3 Mo2 117.73(3) . . ?
Mo1 Mo3 Mo2 60.170(15) 2_676 . ?
S3 Mo3 Mo2 137.11(4) . 2_676 ?
Cl4 Mo3 Mo2 58.26(3) . 2_676 ?
Cl2 Mo3 Mo2 118.17(3) . 2_676 ?
Cl3 Mo3 Mo2 118.10(3) . 2_676 ?
Cl1 Mo3 Mo2 57.79(3) . 2_676 ?
Mo1 Mo3 Mo2 60.005(16) 2_676 2_676 ?
Mo2 Mo3 Mo2 89.985(17) . 2_676 ?
S3 Mo3 Mo1 134.56(4) . . ?
Cl4 Mo3 Mo1 118.28(3) . . ?
Cl2 Mo3 Mo1 58.16(3) . . ?
Cl3 Mo3 Mo1 117.96(3) . . ?
Cl1 Mo3 Mo1 57.89(3) . . ?
Mo1 Mo3 Mo1 90.076(17) 2_676 . ?
Mo2 Mo3 Mo1 59.868(16) . . ?
Mo2 Mo3 Mo1 60.028(15) 2_676 . ?
Mo2 Cl1 Mo1 63.97(3) 2_676 . ?
Mo2 Cl1 Mo3 63.64(3) 2_676 . ?
Mo1 Cl1 Mo3 63.74(3) . . ?
Mo3 Cl2 Mo1 63.93(3) . . ?
Mo3 Cl2 Mo2 63.65(3) . . ?
Mo1 Cl2 Mo2 63.52(3) . . ?
Mo1 Cl3 Mo2 63.92(3) 2_676 . ?
Mo1 Cl3 Mo3 63.69(3) 2_676 . ?
Mo2 Cl3 Mo3 63.76(3) . . ?
Mo3 Cl4 Mo2 63.85(3) . 2_676 ?
Mo3 Cl4 Mo1 63.64(3) . 2_676 ?
Mo2 Cl4 Mo1 63.55(3) 2_676 2_676 ?
C1 S1 Mo1 105.40(18) . . ?
C2 C1 S1 112.0(4) . . ?
C2 C1 H1A 109.2 . . ?
S1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
S1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 S2 Mo2 105.66(16) . . ?
C4 C3 S2 111.2(4) . . ?
C4 C3 H3A 109.4 . . ?
S2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
S2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 S3 Mo3 106.44(17) . . ?
C6 C5 S3 112.3(4) . . ?
C6 C5 H5A 109.1 . . ?
S3 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
S3 C5 H5B 109.1 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P2 N P1 139.4(2) . . ?
N P1 C111 110.8(2) . . ?
N P1 C131 115.4(2) . . ?
C111 P1 C131 108.2(2) . . ?
N P1 C121 107.3(2) . . ?
C111 P1 C121 107.0(2) . . ?
C131 P1 C121 107.7(2) . . ?
C112 C111 C116 119.1(4) . . ?
C112 C111 P1 119.9(4) . . ?
C116 C111 P1 120.9(4) . . ?
C113 C112 C111 120.7(5) . . ?
C113 C112 H112 119.7 . . ?
C111 C112 H112 119.7 . . ?
C112 C113 C114 119.6(5) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C115 C114 C113 120.4(5) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 H114 119.8 . . ?
C114 C115 C116 120.9(5) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C115 C116 C111 119.3(5) . . ?
C115 C116 H116 120.4 . . ?
C111 C116 H116 120.4 . . ?
C126 C121 C122 119.8(5) . . ?
C126 C121 P1 120.8(4) . . ?
C122 C121 P1 119.3(4) . . ?
C123 C122 C121 119.6(5) . . ?
C123 C122 H122 120.2 . . ?
C121 C122 H122 120.2 . . ?
C122 C123 C124 120.6(6) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C123 C124 C125 120.2(6) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 H124 119.9 . . ?
C126 C125 C124 119.6(6) . . ?
C126 C125 H125 120.2 . . ?
C124 C125 H125 120.2 . . ?
C125 C126 C121 120.3(5) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?
C136 C131 C132 119.3(4) . . ?
C136 C131 P1 121.5(4) . . ?
C132 C131 P1 119.1(4) . . ?
C133 C132 C131 120.5(5) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 H132 119.7 . . ?
C134 C133 C132 119.3(5) . . ?
C134 C133 H133 120.4 . . ?
C132 C133 H133 120.4 . . ?
C135 C134 C133 121.2(5) . . ?
C135 C134 H134 119.4 . . ?
C133 C134 H134 119.4 . . ?
C134 C135 C136 120.3(5) . . ?
C134 C135 H135 119.9 . . ?
C136 C135 H135 119.9 . . ?
C135 C136 C131 119.4(5) . . ?
C135 C136 H136 120.3 . . ?
C131 C136 H136 120.3 . . ?
N P2 C211 108.7(2) . . ?
N P2 C231 110.8(2) . . ?
C211 P2 C231 108.3(2) . . ?
N P2 C221 114.4(2) . . ?
C211 P2 C221 106.9(2) . . ?
C231 P2 C221 107.6(2) . . ?
C212 C211 C216 119.4(5) . . ?
C212 C211 P2 119.6(4) . . ?
C216 C211 P2 120.9(4) . . ?
C211 C212 C215 120.1(5) . . ?
C211 C212 H212 120.0 . . ?
C215 C212 H212 120.0 . . ?
C214 C213 C216 119.7(6) . . ?
C214 C213 H213 120.2 . . ?
C216 C213 H213 120.2 . . ?
C213 C214 C215 120.5(6) . . ?
C213 C214 H214 119.8 . . ?
C215 C214 H214 119.8 . . ?
C214 C215 C212 119.9(6) . . ?
C214 C215 H215 120.0 . . ?
C212 C215 H215 120.0 . . ?
C213 C216 C211 120.4(5) . . ?
C213 C216 H216 119.8 . . ?
C211 C216 H216 119.8 . . ?
C226 C221 C222 120.0(4) . . ?
C226 C221 P2 123.0(4) . . ?
C222 C221 P2 116.9(4) . . ?
C223 C222 C221 120.0(5) . . ?
C223 C222 H222 120.0 . . ?
C221 C222 H222 120.0 . . ?
C224 C223 C222 119.4(5) . . ?
C224 C223 H223 120.3 . . ?
C222 C223 H223 120.3 . . ?
C225 C224 C223 120.8(5) . . ?
C225 C224 H224 119.6 . . ?
C223 C224 H224 119.6 . . ?
C224 C225 C226 119.8(5) . . ?
C224 C225 H225 120.1 . . ?
C226 C225 H225 120.1 . . ?
C221 C226 C225 120.0(5) . . ?
C221 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
C232 C231 C236 119.2(5) . . ?
C232 C231 P2 119.6(4) . . ?
C236 C231 P2 121.2(4) . . ?
C231 C232 C233 121.0(5) . . ?
C231 C232 H232 119.5 . . ?
C233 C232 H232 119.5 . . ?
C234 C233 C232 119.3(5) . . ?
C234 C233 H233 120.3 . . ?
C232 C233 H233 120.3 . . ?
C235 C234 C233 120.2(5) . . ?
C235 C234 H234 119.9 . . ?
C233 C234 H234 119.9 . . ?
C234 C235 C236 121.0(5) . . ?
C234 C235 H235 119.5 . . ?
C236 C235 H235 119.5 . . ?
C235 C236 C231 119.2(5) . . ?
C235 C236 H236 120.4 . . ?
C231 C236 H236 120.4 . . ?
C7A O C7A 180(2) . 2 ?
C7A O C7B 57.1(14) . . ?
C7A O C7B 122.9(14) 2 . ?
C7A O C7B 122.9(14) . 2 ?
C7A O C7B 57.1(14) 2 2 ?
C7B O C7B 180(2) . 2 ?
C7B C8 C7A 60.6(13) . . ?
C7B C7A O 65(2) . . ?
C7B C7A C8 55(3) . . ?
O C7A C8 120(3) . . ?
C8 C7B C7A 65(3) . . ?
C8 C7B O 122(3) . . ?
C7A C7B O 57.6(13) . . ?
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 Cl3 2.4795(12) 2_676 ?
Mo1 S1 2.4821(14) . ?
Mo1 Cl1 2.4825(12) . ?
Mo1 Cl2 2.4858(12) . ?
Mo1 Cl4 2.4911(12) 2_676 ?
Mo1 Mo3 2.6174(6) 2_676 ?
Mo1 Mo2 2.6194(6) . ?
Mo1 Mo2 2.6258(6) 2_676 ?
Mo1 Mo3 2.6284(6) . ?
Mo2 S2 2.4695(13) . ?
Mo2 Cl1 2.4749(12) 2_676 ?
Mo2 Cl3 2.4810(13) . ?
Mo2 Cl4 2.4833(13) 2_676 ?
Mo2 Cl2 2.4907(12) . ?
Mo2 Mo3 2.6208(6) . ?
Mo2 Mo3 2.6209(6) 2_676 ?
Mo2 Mo1 2.6258(6) 2_676 ?
Mo3 S3 2.4709(13) . ?
Mo3 Cl4 2.4733(12) . ?
Mo3 Cl2 2.4793(13) . ?
Mo3 Cl3 2.4812(12) . ?
Mo3 Cl1 2.4956(12) . ?
Mo3 Mo1 2.6174(6) 2_676 ?
Mo3 Mo2 2.6209(6) 2_676 ?
Cl1 Mo2 2.4749(12) 2_676 ?
Cl3 Mo1 2.4795(12) 2_676 ?
Cl4 Mo2 2.4833(13) 2_676 ?
Cl4 Mo1 2.4911(12) 2_676 ?
S1 C1 1.830(5) . ?
C1 C2 1.462(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S2 C3 1.826(5) . ?
C3 C4 1.519(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
S3 C5 1.840(6) . ?
C5 C6 1.480(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N P2 1.569(4) . ?
N P1 1.588(4) . ?
P1 C111 1.797(5) . ?
P1 C131 1.803(4) . ?
P1 C121 1.805(5) . ?
C111 C112 1.384(6) . ?
C111 C116 1.410(6) . ?
C112 C113 1.377(7) . ?
C112 H112 0.9500 . ?
C113 C114 1.387(6) . ?
C113 H113 0.9500 . ?
C114 C115 1.362(7) . ?
C114 H114 0.9500 . ?
C115 C116 1.378(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.392(6) . ?
C121 C122 1.395(6) . ?
C122 C123 1.360(7) . ?
C122 H122 0.9500 . ?
C123 C124 1.377(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.395(8) . ?
C124 H124 0.9500 . ?
C125 C126 1.359(7) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.393(6) . ?
C131 C132 1.398(6) . ?
C132 C133 1.379(6) . ?
C132 H132 0.9500 . ?
C133 C134 1.379(7) . ?
C133 H133 0.9500 . ?
C134 C135 1.366(7) . ?
C134 H134 0.9500 . ?
C135 C136 1.390(6) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
P2 C211 1.798(5) . ?
P2 C231 1.800(5) . ?
P2 C221 1.800(4) . ?
C211 C212 1.371(6) . ?
C211 C216 1.401(6) . ?
C212 C215 1.397(7) . ?
C212 H212 0.9500 . ?
C213 C214 1.374(7) . ?
C213 C216 1.384(6) . ?
C213 H213 0.9500 . ?
C214 C215 1.382(8) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C216 H216 0.9500 . ?
C221 C226 1.375(6) . ?
C221 C222 1.393(6) . ?
C222 C223 1.392(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.379(7) . ?
C223 H223 0.9500 . ?
C224 C225 1.378(7) . ?
C224 H224 0.9500 . ?
C225 C226 1.391(6) . ?
C225 H225 0.9500 . ?
C226 H226 0.9500 . ?
C231 C232 1.385(7) . ?
C231 C236 1.395(6) . ?
C232 C233 1.391(6) . ?
C232 H232 0.9500 . ?
C233 C234 1.378(7) . ?
C233 H233 0.9500 . ?
C234 C235 1.372(7) . ?
C234 H234 0.9500 . ?
C235 C236 1.390(7) . ?
C235 H235 0.9500 . ?
C236 H236 0.9500 . ?
O C7A 1.34(2) . ?
O C7A 1.34(2) 2 ?
O C7B 1.44(2) . ?
O C7B 1.44(2) 2 ?
C8 C7B 1.25(4) . ?
C8 C7A 1.38(4) . ?
C7A C7B 1.34(3) . ?
