#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/79/7027979.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7027979
loop_
_publ_author_name
'Mizutani, Jun'
'Amari, Shingo'
'Imoto, Hideo'
'Saito, Taro'
_publ_section_title
;
 Reaction of [Mo6S8(PEt3)6] and NOBF4: structure and molecular orbital
 calculation of an octahedral cluster complex
 [Mo6S8(NO)(PEt3)5] ‡
;
_journal_issue                   5
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              819
_journal_paper_doi               10.1039/a707191d
_journal_year                    1998
_chemical_formula_analytical     '[Mo6 S8 (N O) (P (C2 H5)3)5]'
_chemical_formula_moiety         'C30 H75 N Mo6 O P5 S8 '
_chemical_formula_sum            'C30 H75 Mo6 N O P5 S8'
_chemical_formula_weight         1452.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Tue Sep  2 18:41:04 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 107.91(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.016(4)
_cell_length_b                   16.055(3)
_cell_length_c                   23.215(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      14.1
_cell_volume                     5325.5(19)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      -0.01353
_diffrn_orient_matrix_UB_12      -0.00139
_diffrn_orient_matrix_UB_13      0.03991
_diffrn_orient_matrix_UB_21      0.06885
_diffrn_orient_matrix_UB_22      0.00082
_diffrn_orient_matrix_UB_23      0.02167
_diffrn_orient_matrix_UB_31      -0.00121
_diffrn_orient_matrix_UB_32      0.06210
_diffrn_orient_matrix_UB_33      0.00060
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  6.27
_diffrn_reflns_av_sigmaI/netI    0.108
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13125
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        -0.94
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.857
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2900.00
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.18
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.547
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5361
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0544
_refine_ls_shift/esd_max         0.0301
_refine_ls_shift/esd_mean        0.0017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0325
_reflns_number_observed          5361
_reflns_number_total             12658
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            d707191asup1.cif
_cod_data_source_block           d707191a
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5325(1)
_cod_original_sg_symbol_H-M      'P 21/n     '
_cod_original_formula_sum        'C30 H75 N Mo6 O P5 S8 '
_cod_database_code               7027979
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
1/2-x,1/2+y,1/2-z
'   -x,   -y,   -z'
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_occupancy
Mo(1) 0.86489(7) 0.25343(6) 0.22896(4) 0.0527(3) Uani d 1.00
Mo(2) 0.78735(6) 0.14802(5) 0.12769(4) 0.0460(3) Uani d 1.00
Mo(3) 0.70945(6) 0.29445(5) 0.12650(4) 0.0450(3) Uani d 1.00
Mo(4) 0.87063(6) 0.36568(6) 0.13534(4) 0.0477(3) Uani d 1.00
Mo(5) 0.94959(6) 0.21868(6) 0.13658(4) 0.0518(3) Uani d 1.00
Mo(6) 0.79712(6) 0.25940(6) 0.04495(4) 0.0447(3) Uani d 1.00
S(1) 0.7098(2) 0.1877(2) 0.2013(1) 0.0561(9) Uani d 1.00
S(2) 0.7867(2) 0.3887(2) 0.2079(1) 0.0551(9) Uani d 1.00
S(3) 1.0063(2) 0.3191(2) 0.2173(1) 0.0619(10) Uani d 1.00
S(4) 0.9296(2) 0.1189(2) 0.2106(1) 0.0607(10) Uani d 1.00
S(5) 0.6517(2) 0.1937(2) 0.0443(1) 0.0514(9) Uani d 1.00
S(6) 0.7279(2) 0.3948(2) 0.0518(1) 0.0516(9) Uani d 1.00
S(7) 0.9484(2) 0.3258(2) 0.0605(1) 0.0575(9) Uani d 1.00
S(8) 0.8713(2) 0.1235(2) 0.0541(1) 0.0568(9) Uani d 1.00
P(1) 0.7250(2) -0.0001(2) 0.1151(1) 0.0576(10) Uani d 1.00
P(2) 0.5444(2) 0.3489(2) 0.1097(1) 0.070(1) Uani d 1.00
P(3) 0.9197(2) 0.5179(2) 0.1365(1) 0.067(1) Uani d 1.00
P(4) 1.1112(2) 0.1712(2) 0.1360(2) 0.085(1) Uani d 1.00
P(5) 0.7608(2) 0.2607(2) -0.0703(1) 0.065(1) Uani d 1.00
O 0.9073(5) 0.2494(5) 0.3631(3) 0.097(3) Uani d 1.00
N 0.8940(5) 0.2494(5) 0.3099(3) 0.054(3) Uani d 1.00
C(1) 0.8057(6) -0.0807(6) 0.1618(4) 0.054(3) Uani d 1.00
C(2) 0.8931(7) -0.0894(6) 0.1430(5) 0.070(4) Uani d 1.00
C(3) 0.6943(8) -0.0356(6) 0.0362(4) 0.074(4) Uani d 1.00
C(4) 0.6529(9) -0.1271(6) 0.0241(5) 0.107(5) Uani d 1.00
C(5) 0.6202(6) -0.0213(6) 0.1392(5) 0.066(4) Uani d 1.00
C(6) 0.5351(7) 0.0302(6) 0.0997(5) 0.070(4) Uani d 1.00
C(7) 0.4655(8) 0.2748(10) 0.1410(7) 0.153(7) Uani d 1.00
C(8) 0.4920(10) 0.285(1) 0.2046(5) 0.155(7) Uani d 1.00
C(9) 0.4752(7) 0.3389(8) 0.0261(5) 0.110(5) Uani d 1.00
C(10) 0.3794(9) 0.3634(9) 0.0107(7) 0.145(6) Uani d 1.00
C(11) 0.5240(10) 0.450(1) 0.1300(9) 0.268(8) Uani d 1.00
C(12) 0.5702(9) 0.5203(8) 0.1311(7) 0.139(7) Uani d 1.00
C(13) 0.8290(8) 0.5897(6) 0.1433(5) 0.069(4) Uani d 1.00
C(14) 0.8487(8) 0.6825(6) 0.1408(5) 0.087(4) Uani d 1.00
C(15) 0.9531(8) 0.5568(7) 0.0691(5) 0.087(4) Uani d 1.00
C(16) 0.8752(8) 0.5529(8) 0.0104(5) 0.097(5) Uani d 1.00
C(17) 1.0272(10) 0.5456(7) 0.1969(6) 0.119(5) Uani d 1.00
C(18) 1.0116(9) 0.5378(8) 0.2573(6) 0.110(5) Uani d 1.00
C(19) 1.190(1) 0.250(1) 0.126(1) 0.34(1) Uani d 1.00
C(20) 1.2083(9) 0.3269(8) 0.1580(7) 0.143(6) Uani d 1.00
C(21) 1.190(1) 0.137(2) 0.2100(7) 0.33(1) Uani d 1.00
C(22) 1.160(1) 0.045(1) 0.201(1) 0.30(1) Uani d 1.00
C(23) 1.124(1) 0.085(1) 0.0813(8) 0.25(1) Uani d 1.00
C(24) 1.090(1) 0.125(1) 0.0244(8) 0.25(1) Uani d 1.00
C(25) 0.864(1) 0.2161(10) -0.0892(4) 0.155(6) Uani d 1.00
C(26) 0.847(1) 0.210(1) -0.1517(7) 0.186(8) Uani d 1.00
C(27) 0.658(1) 0.213(1) -0.1145(5) 0.177(7) Uani d 1.00
C(28) 0.657(1) 0.1231(9) -0.1075(6) 0.247(9) Uani d 1.00
C(29) 0.761(1) 0.3697(10) -0.1042(6) 0.149(7) Uani d 1.00
C(30) 0.6730(10) 0.4080(10) -0.1142(6) 0.160(7) Uani d 1.00
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo 0 24 -1.683 0.686
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 32 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0 20 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 120 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 300 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 4 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 4 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 3 2
1 5 3
-2 4 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo(2) Mo(1) Mo(3) 54.88(3) 1_555 1_555 1_555 yes
Mo(2) Mo(1) Mo(4) 81.14(3) 1_555 1_555 1_555 yes
Mo(2) Mo(1) Mo(5) 55.07(3) 1_555 1_555 1_555 yes
Mo(2) Mo(1) S(1) 54.05(7) 1_555 1_555 1_555 yes
Mo(2) Mo(1) S(2) 108.32(7) 1_555 1_555 1_555 yes
Mo(2) Mo(1) S(3) 108.23(8) 1_555 1_555 1_555 yes
Mo(2) Mo(1) S(4) 54.30(7) 1_555 1_555 1_555 yes
Mo(2) Mo(1) N 138.7(3) 1_555 1_555 1_555 yes
Mo(3) Mo(1) Mo(4) 54.94(3) 1_555 1_555 1_555 yes
Mo(3) Mo(1) Mo(5) 81.86(4) 1_555 1_555 1_555 yes
Mo(3) Mo(1) S(1) 54.11(7) 1_555 1_555 1_555 yes
Mo(3) Mo(1) S(2) 53.74(6) 1_555 1_555 1_555 yes
Mo(3) Mo(1) S(3) 108.81(7) 1_555 1_555 1_555 yes
Mo(3) Mo(1) S(4) 108.93(7) 1_555 1_555 1_555 yes
Mo(3) Mo(1) N 139.1(3) 1_555 1_555 1_555 yes
Mo(4) Mo(1) Mo(5) 55.02(3) 1_555 1_555 1_555 yes
Mo(4) Mo(1) S(1) 108.76(7) 1_555 1_555 1_555 yes
Mo(4) Mo(1) S(2) 53.89(7) 1_555 1_555 1_555 yes
Mo(4) Mo(1) S(3) 54.15(7) 1_555 1_555 1_555 yes
Mo(4) Mo(1) S(4) 108.53(8) 1_555 1_555 1_555 yes
Mo(4) Mo(1) N 140.2(3) 1_555 1_555 1_555 yes
Mo(5) Mo(1) S(1) 108.92(8) 1_555 1_555 1_555 yes
Mo(5) Mo(1) S(2) 108.67(8) 1_555 1_555 1_555 yes
Mo(5) Mo(1) S(3) 53.43(7) 1_555 1_555 1_555 yes
Mo(5) Mo(1) S(4) 53.78(7) 1_555 1_555 1_555 yes
Mo(5) Mo(1) N 139.1(3) 1_555 1_555 1_555 yes
S(1) Mo(1) S(2) 88.32(9) 1_555 1_555 1_555 yes
S(1) Mo(1) S(3) 159.59(10) 1_555 1_555 1_555 yes
S(1) Mo(1) S(4) 88.33(10) 1_555 1_555 1_555 yes
S(1) Mo(1) N 99.5(3) 1_555 1_555 1_555 yes
S(2) Mo(1) S(3) 88.6(1) 1_555 1_555 1_555 yes
S(2) Mo(1) S(4) 159.50(9) 1_555 1_555 1_555 yes
S(2) Mo(1) N 100.9(3) 1_555 1_555 1_555 yes
S(3) Mo(1) S(4) 87.5(1) 1_555 1_555 1_555 yes
S(3) Mo(1) N 100.9(3) 1_555 1_555 1_555 yes
S(4) Mo(1) N 99.6(3) 1_555 1_555 1_555 yes
Mo(1) Mo(2) Mo(3) 62.77(3) 1_555 1_555 1_555 yes
Mo(1) Mo(2) Mo(5) 62.95(3) 1_555 1_555 1_555 yes
Mo(1) Mo(2) Mo(6) 95.60(4) 1_555 1_555 1_555 yes
Mo(1) Mo(2) S(1) 54.88(7) 1_555 1_555 1_555 yes
Mo(1) Mo(2) S(4) 54.87(7) 1_555 1_555 1_555 yes
Mo(1) Mo(2) S(5) 120.35(7) 1_555 1_555 1_555 yes
Mo(1) Mo(2) S(8) 120.38(8) 1_555 1_555 1_555 yes
Mo(1) Mo(2) P(1) 134.14(8) 1_555 1_555 1_555 yes
Mo(3) Mo(2) Mo(5) 90.78(4) 1_555 1_555 1_555 yes
Mo(3) Mo(2) Mo(6) 60.89(4) 1_555 1_555 1_555 yes
Mo(3) Mo(2) S(1) 57.58(7) 1_555 1_555 1_555 yes
Mo(3) Mo(2) S(4) 117.35(8) 1_555 1_555 1_555 yes
Mo(3) Mo(2) S(5) 57.58(7) 1_555 1_555 1_555 yes
Mo(3) Mo(2) S(8) 117.45(8) 1_555 1_555 1_555 yes
Mo(3) Mo(2) P(1) 133.69(8) 1_555 1_555 1_555 yes
Mo(5) Mo(2) Mo(6) 60.84(3) 1_555 1_555 1_555 yes
Mo(5) Mo(2) S(1) 117.59(8) 1_555 1_555 1_555 yes
Mo(5) Mo(2) S(4) 57.14(8) 1_555 1_555 1_555 yes
Mo(5) Mo(2) S(5) 117.15(8) 1_555 1_555 1_555 yes
Mo(5) Mo(2) S(8) 57.45(7) 1_555 1_555 1_555 yes
Mo(5) Mo(2) P(1) 135.30(9) 1_555 1_555 1_555 yes
Mo(6) Mo(2) S(1) 118.44(8) 1_555 1_555 1_555 yes
Mo(6) Mo(2) S(4) 117.96(8) 1_555 1_555 1_555 yes
Mo(6) Mo(2) S(5) 56.35(7) 1_555 1_555 1_555 yes
Mo(6) Mo(2) S(8) 56.61(7) 1_555 1_555 1_555 yes
Mo(6) Mo(2) P(1) 130.25(8) 1_555 1_555 1_555 yes
S(1) Mo(2) S(4) 89.31(10) 1_555 1_555 1_555 yes
S(1) Mo(2) S(5) 90.89(10) 1_555 1_555 1_555 yes
S(1) Mo(2) S(8) 173.9(1) 1_555 1_555 1_555 yes
S(1) Mo(2) P(1) 95.0(1) 1_555 1_555 1_555 yes
S(4) Mo(2) S(5) 173.3(1) 1_555 1_555 1_555 yes
S(4) Mo(2) S(8) 90.3(1) 1_555 1_555 1_555 yes
S(4) Mo(2) P(1) 96.54(10) 1_555 1_555 1_555 yes
S(5) Mo(2) S(8) 88.76(10) 1_555 1_555 1_555 yes
S(5) Mo(2) P(1) 90.08(9) 1_555 1_555 1_555 yes
S(8) Mo(2) P(1) 91.1(1) 1_555 1_555 1_555 yes
Mo(1) Mo(3) Mo(2) 62.35(3) 1_555 1_555 1_555 yes
Mo(1) Mo(3) Mo(4) 62.43(4) 1_555 1_555 1_555 yes
Mo(1) Mo(3) Mo(6) 94.99(4) 1_555 1_555 1_555 yes
Mo(1) Mo(3) S(1) 54.66(7) 1_555 1_555 1_555 yes
Mo(1) Mo(3) S(2) 54.54(7) 1_555 1_555 1_555 yes
Mo(1) Mo(3) S(5) 120.04(7) 1_555 1_555 1_555 yes
Mo(1) Mo(3) S(6) 120.12(7) 1_555 1_555 1_555 yes
Mo(1) Mo(3) P(2) 135.80(9) 1_555 1_555 1_555 yes
Mo(2) Mo(3) Mo(4) 89.55(4) 1_555 1_555 1_555 yes
Mo(2) Mo(3) Mo(6) 60.28(4) 1_555 1_555 1_555 yes
Mo(2) Mo(3) S(1) 57.26(7) 1_555 1_555 1_555 yes
Mo(2) Mo(3) S(2) 116.55(7) 1_555 1_555 1_555 yes
Mo(2) Mo(3) S(5) 57.70(7) 1_555 1_555 1_555 yes
Mo(2) Mo(3) S(6) 116.79(8) 1_555 1_555 1_555 yes
Mo(2) Mo(3) P(2) 136.09(9) 1_555 1_555 1_555 yes
Mo(4) Mo(3) Mo(6) 60.34(4) 1_555 1_555 1_555 yes
Mo(4) Mo(3) S(1) 116.75(8) 1_555 1_555 1_555 yes
Mo(4) Mo(3) S(2) 57.21(8) 1_555 1_555 1_555 yes
Mo(4) Mo(3) S(5) 116.46(8) 1_555 1_555 1_555 yes
Mo(4) Mo(3) S(6) 57.71(7) 1_555 1_555 1_555 yes
Mo(4) Mo(3) P(2) 133.91(9) 1_555 1_555 1_555 yes
Mo(6) Mo(3) S(1) 117.52(8) 1_555 1_555 1_555 yes
Mo(6) Mo(3) S(2) 117.53(8) 1_555 1_555 1_555 yes
Mo(6) Mo(3) S(5) 56.16(7) 1_555 1_555 1_555 yes
Mo(6) Mo(3) S(6) 56.56(7) 1_555 1_555 1_555 yes
Mo(6) Mo(3) P(2) 129.19(8) 1_555 1_555 1_555 yes
S(1) Mo(3) S(2) 89.27(9) 1_555 1_555 1_555 yes
S(1) Mo(3) S(5) 90.76(9) 1_555 1_555 1_555 yes
S(1) Mo(3) S(6) 173.0(1) 1_555 1_555 1_555 yes
S(1) Mo(3) P(2) 98.0(1) 1_555 1_555 1_555 yes
S(2) Mo(3) S(5) 172.6(1) 1_555 1_555 1_555 yes
S(2) Mo(3) S(6) 90.62(9) 1_555 1_555 1_555 yes
S(2) Mo(3) P(2) 96.6(1) 1_555 1_555 1_555 yes
S(5) Mo(3) S(6) 88.44(9) 1_555 1_555 1_555 yes
S(5) Mo(3) P(2) 90.7(1) 1_555 1_555 1_555 yes
S(6) Mo(3) P(2) 89.0(1) 1_555 1_555 1_555 yes
Mo(1) Mo(4) Mo(3) 62.63(3) 1_555 1_555 1_555 yes
Mo(1) Mo(4) Mo(5) 62.87(4) 1_555 1_555 1_555 yes
Mo(1) Mo(4) Mo(6) 95.36(4) 1_555 1_555 1_555 yes
Mo(1) Mo(4) S(2) 54.60(7) 1_555 1_555 1_555 yes
Mo(1) Mo(4) S(3) 54.83(8) 1_555 1_555 1_555 yes
Mo(1) Mo(4) S(6) 120.05(8) 1_555 1_555 1_555 yes
Mo(1) Mo(4) S(7) 120.51(8) 1_555 1_555 1_555 yes
Mo(1) Mo(4) P(3) 132.48(8) 1_555 1_555 1_555 yes
Mo(3) Mo(4) Mo(5) 90.66(4) 1_555 1_555 1_555 yes
Mo(3) Mo(4) Mo(6) 60.76(3) 1_555 1_555 1_555 yes
Mo(3) Mo(4) S(2) 57.10(7) 1_555 1_555 1_555 yes
Mo(3) Mo(4) S(3) 117.14(8) 1_555 1_555 1_555 yes
Mo(3) Mo(4) S(6) 57.42(7) 1_555 1_555 1_555 yes
Mo(3) Mo(4) S(7) 117.24(7) 1_555 1_555 1_555 yes
Mo(3) Mo(4) P(3) 132.38(9) 1_555 1_555 1_555 yes
Mo(5) Mo(4) Mo(6) 60.78(3) 1_555 1_555 1_555 yes
Mo(5) Mo(4) S(2) 117.19(8) 1_555 1_555 1_555 yes
Mo(5) Mo(4) S(3) 56.80(7) 1_555 1_555 1_555 yes
Mo(5) Mo(4) S(6) 117.37(7) 1_555 1_555 1_555 yes
Mo(5) Mo(4) S(7) 57.65(7) 1_555 1_555 1_555 yes
Mo(5) Mo(4) P(3) 136.90(9) 1_555 1_555 1_555 yes
Mo(6) Mo(4) S(2) 117.82(8) 1_555 1_555 1_555 yes
Mo(6) Mo(4) S(3) 117.55(8) 1_555 1_555 1_555 yes
Mo(6) Mo(4) S(6) 56.64(7) 1_555 1_555 1_555 yes
Mo(6) Mo(4) S(7) 56.52(7) 1_555 1_555 1_555 yes
Mo(6) Mo(4) P(3) 132.07(8) 1_555 1_555 1_555 yes
S(2) Mo(4) S(3) 89.56(10) 1_555 1_555 1_555 yes
S(2) Mo(4) S(6) 90.36(10) 1_555 1_555 1_555 yes
S(2) Mo(4) S(7) 173.31(10) 1_555 1_555 1_555 yes
S(2) Mo(4) P(3) 93.3(1) 1_555 1_555 1_555 yes
S(3) Mo(4) S(6) 173.05(10) 1_555 1_555 1_555 yes
S(3) Mo(4) S(7) 90.4(1) 1_555 1_555 1_555 yes
S(3) Mo(4) P(3) 96.67(10) 1_555 1_555 1_555 yes
S(6) Mo(4) S(7) 88.83(10) 1_555 1_555 1_555 yes
S(6) Mo(4) P(3) 90.27(10) 1_555 1_555 1_555 yes
S(7) Mo(4) P(3) 93.4(1) 1_555 1_555 1_555 yes
Mo(1) Mo(5) Mo(2) 61.98(4) 1_555 1_555 1_555 yes
Mo(1) Mo(5) Mo(4) 62.11(4) 1_555 1_555 1_555 yes
Mo(1) Mo(5) Mo(6) 94.54(4) 1_555 1_555 1_555 yes
Mo(1) Mo(5) S(3) 54.69(8) 1_555 1_555 1_555 yes
Mo(1) Mo(5) S(4) 54.56(7) 1_555 1_555 1_555 yes
Mo(1) Mo(5) S(7) 119.63(8) 1_555 1_555 1_555 yes
Mo(1) Mo(5) S(8) 119.34(8) 1_555 1_555 1_555 yes
Mo(1) Mo(5) P(4) 134.83(9) 1_555 1_555 1_555 yes
Mo(2) Mo(5) Mo(4) 89.01(4) 1_555 1_555 1_555 yes
Mo(2) Mo(5) Mo(6) 60.02(4) 1_555 1_555 1_555 yes
Mo(2) Mo(5) S(3) 116.35(9) 1_555 1_555 1_555 yes
Mo(2) Mo(5) S(4) 57.38(7) 1_555 1_555 1_555 yes
Mo(2) Mo(5) S(7) 116.20(7) 1_555 1_555 1_555 yes
Mo(2) Mo(5) S(8) 57.37(7) 1_555 1_555 1_555 yes
Mo(2) Mo(5) P(4) 136.85(9) 1_555 1_555 1_555 yes
Mo(4) Mo(5) Mo(6) 60.15(3) 1_555 1_555 1_555 yes
Mo(4) Mo(5) S(3) 57.46(7) 1_555 1_555 1_555 yes
Mo(4) Mo(5) S(4) 116.35(8) 1_555 1_555 1_555 yes
Mo(4) Mo(5) S(7) 57.52(7) 1_555 1_555 1_555 yes
Mo(4) Mo(5) S(8) 116.35(7) 1_555 1_555 1_555 yes
Mo(4) Mo(5) P(4) 133.89(9) 1_555 1_555 1_555 yes
Mo(6) Mo(5) S(3) 117.58(8) 1_555 1_555 1_555 yes
Mo(6) Mo(5) S(4) 117.38(8) 1_555 1_555 1_555 yes
Mo(6) Mo(5) S(7) 56.25(7) 1_555 1_555 1_555 yes
Mo(6) Mo(5) S(8) 56.29(7) 1_555 1_555 1_555 yes
Mo(6) Mo(5) P(4) 130.60(10) 1_555 1_555 1_555 yes
S(3) Mo(5) S(4) 88.97(10) 1_555 1_555 1_555 yes
S(3) Mo(5) S(7) 90.78(10) 1_555 1_555 1_555 yes
S(3) Mo(5) S(8) 172.4(1) 1_555 1_555 1_555 yes
S(3) Mo(5) P(4) 95.4(1) 1_555 1_555 1_555 yes
S(4) Mo(5) S(7) 172.3(1) 1_555 1_555 1_555 yes
S(4) Mo(5) S(8) 90.44(10) 1_555 1_555 1_555 yes
S(4) Mo(5) P(4) 97.5(1) 1_555 1_555 1_555 yes
S(7) Mo(5) S(8) 88.79(9) 1_555 1_555 1_555 yes
S(7) Mo(5) P(4) 90.1(1) 1_555 1_555 1_555 yes
S(8) Mo(5) P(4) 92.2(1) 1_555 1_555 1_555 yes
Mo(2) Mo(6) Mo(3) 58.83(3) 1_555 1_555 1_555 yes
Mo(2) Mo(6) Mo(4) 87.89(4) 1_555 1_555 1_555 yes
Mo(2) Mo(6) Mo(5) 59.14(3) 1_555 1_555 1_555 yes
Mo(2) Mo(6) S(5) 57.44(7) 1_555 1_555 1_555 yes
Mo(2) Mo(6) S(6) 115.69(8) 1_555 1_555 1_555 yes
Mo(2) Mo(6) S(7) 116.33(7) 1_555 1_555 1_555 yes
Mo(2) Mo(6) S(8) 57.24(7) 1_555 1_555 1_555 yes
Mo(2) Mo(6) P(5) 135.91(8) 1_555 1_555 1_555 yes
Mo(3) Mo(6) Mo(4) 58.90(4) 1_555 1_555 1_555 yes
Mo(3) Mo(6) Mo(5) 88.61(4) 1_555 1_555 1_555 yes
Mo(3) Mo(6) S(5) 57.13(7) 1_555 1_555 1_555 yes
Mo(3) Mo(6) S(6) 56.91(7) 1_555 1_555 1_555 yes
Mo(3) Mo(6) S(7) 116.28(8) 1_555 1_555 1_555 yes
Mo(3) Mo(6) S(8) 116.03(8) 1_555 1_555 1_555 yes
Mo(3) Mo(6) P(5) 138.06(8) 1_555 1_555 1_555 yes
Mo(4) Mo(6) Mo(5) 59.08(3) 1_555 1_555 1_555 yes
Mo(4) Mo(6) S(5) 115.98(8) 1_555 1_555 1_555 yes
Mo(4) Mo(6) S(6) 57.26(7) 1_555 1_555 1_555 yes
Mo(4) Mo(6) S(7) 57.42(7) 1_555 1_555 1_555 yes
Mo(4) Mo(6) S(8) 115.98(7) 1_555 1_555 1_555 yes
Mo(4) Mo(6) P(5) 136.11(8) 1_555 1_555 1_555 yes
Mo(5) Mo(6) S(5) 116.54(7) 1_555 1_555 1_555 yes
Mo(5) Mo(6) S(6) 116.29(7) 1_555 1_555 1_555 yes
Mo(5) Mo(6) S(7) 57.27(7) 1_555 1_555 1_555 yes
Mo(5) Mo(6) S(8) 56.99(7) 1_555 1_555 1_555 yes
Mo(5) Mo(6) P(5) 133.33(9) 1_555 1_555 1_555 yes
S(5) Mo(6) S(6) 89.28(9) 1_555 1_555 1_555 yes
S(5) Mo(6) S(7) 172.22(10) 1_555 1_555 1_555 yes
S(5) Mo(6) S(8) 89.86(10) 1_555 1_555 1_555 yes
S(5) Mo(6) P(5) 95.45(10) 1_555 1_555 1_555 yes
S(6) Mo(6) S(7) 89.81(10) 1_555 1_555 1_555 yes
S(6) Mo(6) S(8) 171.62(10) 1_555 1_555 1_555 yes
S(6) Mo(6) P(5) 95.88(10) 1_555 1_555 1_555 yes
S(7) Mo(6) S(8) 89.91(10) 1_555 1_555 1_555 yes
S(7) Mo(6) P(5) 92.3(1) 1_555 1_555 1_555 yes
S(8) Mo(6) P(5) 92.50(10) 1_555 1_555 1_555 yes
Mo(1) S(1) Mo(2) 71.07(9) 1_555 1_555 1_555 yes
Mo(1) S(1) Mo(3) 71.24(8) 1_555 1_555 1_555 yes
Mo(2) S(1) Mo(3) 65.17(8) 1_555 1_555 1_555 yes
Mo(1) S(2) Mo(3) 71.72(8) 1_555 1_555 1_555 yes
Mo(1) S(2) Mo(4) 71.51(8) 1_555 1_555 1_555 yes
Mo(3) S(2) Mo(4) 65.69(8) 1_555 1_555 1_555 yes
Mo(1) S(3) Mo(4) 71.01(8) 1_555 1_555 1_555 yes
Mo(1) S(3) Mo(5) 71.88(8) 1_555 1_555 1_555 yes
Mo(4) S(3) Mo(5) 65.73(7) 1_555 1_555 1_555 yes
Mo(1) S(4) Mo(2) 70.83(8) 1_555 1_555 1_555 yes
Mo(1) S(4) Mo(5) 71.66(8) 1_555 1_555 1_555 yes
Mo(2) S(4) Mo(5) 65.48(7) 1_555 1_555 1_555 yes
Mo(2) S(5) Mo(3) 64.72(7) 1_555 1_555 1_555 yes
Mo(2) S(5) Mo(6) 66.21(7) 1_555 1_555 1_555 yes
Mo(3) S(5) Mo(6) 66.71(7) 1_555 1_555 1_555 yes
Mo(3) S(6) Mo(4) 64.87(7) 1_555 1_555 1_555 yes
Mo(3) S(6) Mo(6) 66.52(7) 1_555 1_555 1_555 yes
Mo(4) S(6) Mo(6) 66.10(7) 1_555 1_555 1_555 yes
Mo(4) S(7) Mo(5) 64.83(8) 1_555 1_555 1_555 yes
Mo(4) S(7) Mo(6) 66.07(8) 1_555 1_555 1_555 yes
Mo(5) S(7) Mo(6) 66.48(8) 1_555 1_555 1_555 yes
Mo(2) S(8) Mo(5) 65.18(8) 1_555 1_555 1_555 yes
Mo(2) S(8) Mo(6) 66.15(8) 1_555 1_555 1_555 yes
Mo(5) S(8) Mo(6) 66.73(8) 1_555 1_555 1_555 yes
Mo(2) P(1) C(1) 115.5(3) 1_555 1_555 1_555 yes
Mo(2) P(1) C(3) 112.1(3) 1_555 1_555 1_555 yes
Mo(2) P(1) C(5) 117.0(4) 1_555 1_555 1_555 yes
C(1) P(1) C(3) 106.4(5) 1_555 1_555 1_555 yes
C(1) P(1) C(5) 99.0(4) 1_555 1_555 1_555 yes
C(3) P(1) C(5) 105.6(5) 1_555 1_555 1_555 yes
Mo(3) P(2) C(7) 113.8(4) 1_555 1_555 1_555 yes
Mo(3) P(2) C(9) 109.1(4) 1_555 1_555 1_555 yes
Mo(3) P(2) C(11) 121.5(5) 1_555 1_555 1_555 yes
C(7) P(2) C(9) 97.1(6) 1_555 1_555 1_555 yes
C(7) P(2) C(11) 106.7(8) 1_555 1_555 1_555 yes
C(9) P(2) C(11) 105.5(7) 1_555 1_555 1_555 yes
Mo(4) P(3) C(13) 112.6(3) 1_555 1_555 1_555 yes
Mo(4) P(3) C(15) 117.2(4) 1_555 1_555 1_555 yes
Mo(4) P(3) C(17) 115.0(4) 1_555 1_555 1_555 yes
C(13) P(3) C(15) 105.0(5) 1_555 1_555 1_555 yes
C(13) P(3) C(17) 106.5(6) 1_555 1_555 1_555 yes
C(15) P(3) C(17) 99.0(6) 1_555 1_555 1_555 yes
Mo(5) P(4) C(19) 117.4(6) 1_555 1_555 1_555 yes
Mo(5) P(4) C(21) 114.9(6) 1_555 1_555 1_555 yes
Mo(5) P(4) C(23) 120.6(6) 1_555 1_555 1_555 yes
C(19) P(4) C(21) 93(1) 1_555 1_555 1_555 yes
C(19) P(4) C(23) 102(1) 1_555 1_555 1_555 yes
C(21) P(4) C(23) 103.5(9) 1_555 1_555 1_555 yes
Mo(6) P(5) C(25) 108.4(3) 1_555 1_555 1_555 yes
Mo(6) P(5) C(27) 118.5(4) 1_555 1_555 1_555 yes
Mo(6) P(5) C(29) 114.2(4) 1_555 1_555 1_555 yes
C(25) P(5) C(27) 110.0(7) 1_555 1_555 1_555 yes
C(25) P(5) C(29) 98.2(7) 1_555 1_555 1_555 yes
C(27) P(5) C(29) 105.7(7) 1_555 1_555 1_555 yes
Mo(1) N O 175.3(8) 1_555 1_555 1_555 yes
P(1) C(1) C(2) 111.2(7) 1_555 1_555 1_555 yes
P(1) C(3) C(4) 115.3(8) 1_555 1_555 1_555 yes
P(1) C(5) C(6) 110.0(7) 1_555 1_555 1_555 yes
P(2) C(7) C(8) 107(1) 1_555 1_555 1_555 yes
P(2) C(9) C(10) 115.0(10) 1_555 1_555 1_555 yes
P(2) C(11) C(12) 131(1) 1_555 1_555 1_555 yes
P(3) C(13) C(14) 117.0(8) 1_555 1_555 1_555 yes
P(3) C(15) C(16) 114.0(8) 1_555 1_555 1_555 yes
P(3) C(17) C(18) 109.9(10) 1_555 1_555 1_555 yes
P(4) C(19) C(20) 125(1) 1_555 1_555 1_555 yes
P(4) C(21) C(22) 94(1) 1_555 1_555 1_555 yes
P(4) C(23) C(24) 102(1) 1_555 1_555 1_555 yes
P(5) C(25) C(26) 111(1) 1_555 1_555 1_555 yes
P(5) C(27) C(28) 113(1) 1_555 1_555 1_555 yes
P(5) C(29) C(30) 109(1) 1_555 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo(1) Mo(2) 2.840(1) 1_555 1_555 yes
Mo(1) Mo(3) 2.851(1) 1_555 1_555 yes
Mo(1) Mo(4) 2.845(1) 1_555 1_555 yes
Mo(1) Mo(5) 2.865(1) 1_555 1_555 yes
Mo(1) S(1) 2.456(3) 1_555 1_555 yes
Mo(1) S(2) 2.445(3) 1_555 1_555 yes
Mo(1) S(3) 2.460(3) 1_555 1_555 yes
Mo(1) S(4) 2.459(3) 1_555 1_555 yes
Mo(1) N 1.795(7) 1_555 1_555 yes
Mo(2) Mo(3) 2.622(1) 1_555 1_555 yes
Mo(2) Mo(5) 2.637(2) 1_555 1_555 yes
Mo(2) Mo(6) 2.661(1) 1_555 1_555 yes
Mo(2) S(1) 2.430(3) 1_555 1_555 yes
Mo(2) S(4) 2.441(3) 1_555 1_555 yes
Mo(2) S(5) 2.451(3) 1_555 1_555 yes
Mo(2) S(8) 2.447(3) 1_555 1_555 yes
Mo(2) P(1) 2.540(3) 1_555 1_555 yes
Mo(3) Mo(4) 2.627(2) 1_555 1_555 yes
Mo(3) Mo(6) 2.677(1) 1_555 1_555 yes
Mo(3) S(1) 2.439(3) 1_555 1_555 yes
Mo(3) S(2) 2.420(3) 1_555 1_555 yes
Mo(3) S(5) 2.448(3) 1_555 1_555 yes
Mo(3) S(6) 2.445(3) 1_555 1_555 yes
Mo(3) P(2) 2.542(3) 1_555 1_555 yes
Mo(4) Mo(5) 2.637(1) 1_555 1_555 yes
Mo(4) Mo(6) 2.666(1) 1_555 1_555 yes
Mo(4) S(2) 2.424(3) 1_555 1_555 yes
Mo(4) S(3) 2.439(3) 1_555 1_555 yes
Mo(4) S(6) 2.453(3) 1_555 1_555 yes
Mo(4) S(7) 2.458(3) 1_555 1_555 yes
Mo(4) P(3) 2.550(3) 1_555 1_555 yes
Mo(5) Mo(6) 2.683(1) 1_555 1_555 yes
Mo(5) S(3) 2.421(3) 1_555 1_555 yes
Mo(5) S(4) 2.435(3) 1_555 1_555 yes
Mo(5) S(7) 2.462(3) 1_555 1_555 yes
Mo(5) S(8) 2.449(3) 1_555 1_555 yes
Mo(5) P(4) 2.546(4) 1_555 1_555 yes
Mo(6) S(5) 2.421(3) 1_555 1_555 yes
Mo(6) S(6) 2.436(3) 1_555 1_555 yes
Mo(6) S(7) 2.433(3) 1_555 1_555 yes
Mo(6) S(8) 2.430(3) 1_555 1_555 yes
Mo(6) P(5) 2.560(3) 1_555 1_555 yes
P(1) C(1) 1.874(9) 1_555 1_555 yes
P(1) C(3) 1.836(10) 1_555 1_555 yes
P(1) C(5) 1.857(10) 1_555 1_555 yes
P(2) C(7) 1.97(2) 1_555 1_555 yes
P(2) C(9) 1.91(1) 1_555 1_555 yes
P(2) C(11) 1.74(1) 1_555 1_555 yes
P(3) C(13) 1.83(1) 1_555 1_555 yes
P(3) C(15) 1.89(1) 1_555 1_555 yes
P(3) C(17) 1.84(1) 1_555 1_555 yes
P(4) C(19) 1.79(2) 1_555 1_555 yes
P(4) C(21) 1.84(2) 1_555 1_555 yes
P(4) C(23) 1.93(2) 1_555 1_555 yes
P(5) C(25) 1.88(2) 1_555 1_555 yes
P(5) C(27) 1.75(1) 1_555 1_555 yes
P(5) C(29) 1.92(2) 1_555 1_555 yes
O N 1.189(8) 1_555 1_555 yes
C(1) C(2) 1.51(1) 1_555 1_555 yes
C(3) C(4) 1.59(1) 1_555 1_555 yes
C(5) C(6) 1.56(1) 1_555 1_555 yes
C(7) C(8) 1.42(2) 1_555 1_555 yes
C(9) C(10) 1.43(1) 1_555 1_555 yes
C(11) C(12) 1.32(2) 1_555 1_555 yes
C(13) C(14) 1.52(1) 1_555 1_555 yes
C(15) C(16) 1.50(1) 1_555 1_555 yes
C(17) C(18) 1.50(2) 1_555 1_555 yes
C(19) C(20) 1.42(2) 1_555 1_555 yes
C(21) C(22) 1.53(3) 1_555 1_555 yes
C(23) C(24) 1.41(2) 1_555 1_555 yes
C(25) C(26) 1.40(2) 1_555 1_555 yes
C(27) C(28) 1.46(2) 1_555 1_555 yes
C(29) C(30) 1.42(2) 1_555 1_555 yes
