#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/93/7019318.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_7019318
loop_
_publ_author_name
'Matsumoto, Takeshi'
'Wakizaka, Masanori'
'Yano, Hirokazu'
'Kobayashi, Atsushi'
'Chang, Ho-Chol'
'Kato, Masako'
_publ_section_title
;
 Coordination site-dependent cation binding and multi-responsible redox
 properties of Janus-head metalloligand,
 [Mo(V)(1,2-mercaptophenolato)(3)].
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8303
_journal_page_last               8315
_journal_paper_doi               10.1039/c2dt30178d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C38.50 H33 Cl3 Mn Mo2 O8 S6 '
_chemical_formula_sum            'C38.5 H33 Cl3 Mn Mo2 O8 S6'
_chemical_formula_weight         1169.22
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.392(3)
_cell_angle_beta                 105.830(4)
_cell_angle_gamma                96.331(3)
_cell_formula_units_Z            2
_cell_length_a                   11.298(3)
_cell_length_b                   13.113(4)
_cell_length_c                   15.057(4)
_cell_measurement_reflns_used    6376
_cell_measurement_temperature    163.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2109.6(10)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      163
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17023
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.841
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.06
_refine_diff_density_min         -2.02
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9469
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.0320
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0850P)²+9.6991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1696
_reflns_number_gt                7526
_reflns_number_total             9469
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2dt30178d.txt
_cod_data_source_block           '________101021Momp_MnCl2_CH'
_cod_original_formula_sum        'C38.50 H33 Cl3 Mn Mo2 O8 S6 '
_cod_database_code               7019318
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Mo(1) Mo 0.32872(4) 0.10437(3) 0.68467(3) 0.01780(12) Uani 1.00 1 d .
Mo(2) Mo 0.16831(4) 0.53206(3) 0.78127(3) 0.01531(12) Uani 1.00 1 d .
Mn(1) Mn 0.32954(7) 0.33053(6) 0.81860(5) 0.01617(17) Uani 1.00 1 d .
Cl(1) Cl 0.6825(2) 0.37719(19) 0.66592(13) 0.0568(5) Uani 1.00 1 d .
Cl(2) Cl 0.55547(18) 0.28268(15) 0.47432(13) 0.0446(4) Uani 1.00 1 d .
Cl(3) Cl 0.4983(4) 0.0460(7) 1.0864(3) 0.215(3) Uani 1.00 1 d .
S(1) S 0.21695(17) -0.04726(11) 0.70418(10) 0.0291(3) Uani 1.00 1 d .
S(2) S 0.17979(14) 0.10460(11) 0.54379(9) 0.0226(2) Uani 1.00 1 d .
S(3) S 0.42484(13) 0.00278(11) 0.59441(9) 0.0223(2) Uani 1.00 1 d .
S(4) S 0.26401(14) 0.68883(11) 0.75673(11) 0.0261(3) Uani 1.00 1 d .
S(5) S 0.05685(13) 0.49835(11) 0.62534(9) 0.0204(2) Uani 1.00 1 d .
S(6) S 0.00449(12) 0.62027(11) 0.80012(9) 0.0194(2) Uani 1.00 1 d .
O(1) O 0.2892(3) 0.1578(2) 0.8065(2) 0.0188(7) Uani 1.00 1 d .
O(2) O 0.3425(3) 0.2615(2) 0.6828(2) 0.0188(7) Uani 1.00 1 d .
O(3) O 0.5083(3) 0.1365(3) 0.7644(2) 0.0230(8) Uani 1.00 1 d .
O(4) O 0.3489(3) 0.5003(2) 0.8087(2) 0.0179(7) Uani 1.00 1 d .
O(5) O 0.1423(3) 0.3725(2) 0.7646(2) 0.0172(7) Uani 1.00 1 d .
O(6) O 0.1875(3) 0.5301(3) 0.9186(2) 0.0203(7) Uani 1.00 1 d .
O(7) O 0.3176(4) 0.3787(3) 0.9585(2) 0.0256(8) Uani 1.00 1 d .
O(8) O 0.5220(3) 0.3104(3) 0.8761(2) 0.0246(8) Uani 1.00 1 d .
C(1) C 0.1877(5) -0.0088(4) 0.8102(3) 0.0210(10) Uani 1.00 1 d .
C(2) C 0.1288(5) -0.0775(4) 0.8548(4) 0.0259(11) Uani 1.00 1 d .
C(3) C 0.1189(6) -0.0452(5) 0.9422(4) 0.0302(13) Uani 1.00 1 d .
C(4) C 0.1657(5) 0.0561(4) 0.9852(3) 0.0259(12) Uani 1.00 1 d .
C(5) C 0.2229(5) 0.1259(4) 0.9412(3) 0.0209(10) Uani 1.00 1 d .
C(6) C 0.2331(5) 0.0932(4) 0.8532(3) 0.0191(10) Uani 1.00 1 d .
C(7) C 0.2194(5) 0.2313(4) 0.5242(3) 0.0198(10) Uani 1.00 1 d .
C(8) C 0.1742(5) 0.2668(5) 0.4388(3) 0.0270(12) Uani 1.00 1 d .
C(9) C 0.2129(6) 0.3675(5) 0.4308(3) 0.0306(13) Uani 1.00 1 d .
C(10) C 0.2949(6) 0.4340(4) 0.5056(4) 0.0283(12) Uani 1.00 1 d .
C(11) C 0.3395(5) 0.4007(4) 0.5904(3) 0.0235(11) Uani 1.00 1 d .
C(12) C 0.3005(5) 0.2988(4) 0.5999(3) 0.0197(10) Uani 1.00 1 d .
C(13) C 0.5741(5) 0.0111(4) 0.6712(3) 0.0200(10) Uani 1.00 1 d .
C(14) C 0.6654(5) -0.0455(4) 0.6552(4) 0.0263(12) Uani 1.00 1 d .
C(15) C 0.7826(5) -0.0276(5) 0.7193(4) 0.0280(12) Uani 1.00 1 d .
C(16) C 0.8102(5) 0.0470(5) 0.7980(4) 0.0275(12) Uani 1.00 1 d .
C(17) C 0.7198(5) 0.1048(4) 0.8146(3) 0.0256(11) Uani 1.00 1 d .
C(18) C 0.6007(5) 0.0852(4) 0.7516(3) 0.0199(10) Uani 1.00 1 d .
C(19) C 0.4175(5) 0.6643(4) 0.7729(4) 0.0259(11) Uani 1.00 1 d .
C(20) C 0.5115(6) 0.7359(5) 0.7613(4) 0.0341(14) Uani 1.00 1 d .
C(21) C 0.6300(6) 0.7104(5) 0.7760(5) 0.0366(15) Uani 1.00 1 d .
C(22) C 0.6558(5) 0.6149(5) 0.8014(4) 0.0305(13) Uani 1.00 1 d .
C(23) C 0.5641(5) 0.5438(4) 0.8146(3) 0.0213(10) Uani 1.00 1 d .
C(24) C 0.4443(4) 0.5681(4) 0.8002(3) 0.0181(10) Uani 1.00 1 d .
C(25) C 0.0002(5) 0.3674(4) 0.6154(3) 0.0189(10) Uani 1.00 1 d .
C(26) C -0.0912(5) 0.3124(5) 0.5363(3) 0.0253(12) Uani 1.00 1 d .
C(27) C -0.1297(5) 0.2092(5) 0.5334(3) 0.0275(12) Uani 1.00 1 d .
C(28) C -0.0784(5) 0.1585(4) 0.6083(4) 0.0249(11) Uani 1.00 1 d .
C(29) C 0.0113(5) 0.2115(4) 0.6871(3) 0.0219(11) Uani 1.00 1 d .
C(30) C 0.0519(4) 0.3151(4) 0.6900(3) 0.0174(10) Uani 1.00 1 d .
C(31) C 0.0345(4) 0.6368(4) 0.9209(3) 0.0178(10) Uani 1.00 1 d .
C(32) C -0.0315(5) 0.6941(4) 0.9703(3) 0.0218(10) Uani 1.00 1 d .
C(33) C -0.0043(5) 0.6978(4) 1.0659(3) 0.0237(11) Uani 1.00 1 d .
C(34) C 0.0875(5) 0.6438(4) 1.1129(3) 0.0249(11) Uani 1.00 1 d .
C(35) C 0.1522(5) 0.5868(4) 1.0649(3) 0.0222(11) Uani 1.00 1 d .
C(36) C 0.1266(4) 0.5832(4) 0.9689(3) 0.0170(9) Uani 1.00 1 d .
C(37) C 0.5696(7) 0.2987(7) 0.9763(5) 0.053(2) Uani 1.00 1 d .
C(38) C 0.6078(7) 0.2621(5) 0.5915(5) 0.0418(17) Uani 1.00 1 d .
C(39) C 0.4607(16) -0.0406(14) 1.0165(10) 0.048(3) Uani 0.50 1 d P
H(1) H 0.0969 -0.1469 0.8251 0.032 Uiso 1.00 1 c R
H(2) H 0.0801 -0.0920 0.9733 0.037 Uiso 1.00 1 c R
H(3) H 0.1585 0.0782 1.0456 0.031 Uiso 1.00 1 c R
H(4) H 0.2546 0.1953 0.9709 0.025 Uiso 1.00 1 c R
H(5) H 0.1176 0.2218 0.3871 0.033 Uiso 1.00 1 c R
H(6) H 0.1836 0.3921 0.3728 0.037 Uiso 1.00 1 c R
H(12) H 0.7390 0.1565 0.8678 0.031 Uiso 1.00 1 c R
H(8) H 0.3957 0.4461 0.6417 0.028 Uiso 1.00 1 c R
H(9) H 0.6474 -0.0955 0.6008 0.032 Uiso 1.00 1 c R
H(10) H 0.8447 -0.0667 0.7093 0.034 Uiso 1.00 1 c R
H(11) H 0.8914 0.0590 0.8409 0.033 Uiso 1.00 1 c R
H(7) H 0.3207 0.5032 0.4984 0.034 Uiso 1.00 1 c R
H(13) H 0.4942 0.8008 0.7430 0.041 Uiso 1.00 1 c R
H(14) H 0.6945 0.7586 0.7685 0.044 Uiso 1.00 1 c R
H(15) H 0.7371 0.5977 0.8096 0.037 Uiso 1.00 1 c R
H(16) H 0.5822 0.4793 0.8331 0.025 Uiso 1.00 1 c R
H(17) H -0.1264 0.3469 0.4849 0.031 Uiso 1.00 1 c R
H(18) H -0.1920 0.1718 0.4803 0.033 Uiso 1.00 1 c R
H(19) H -0.1049 0.0865 0.6050 0.030 Uiso 1.00 1 c R
H(20) H 0.0444 0.1768 0.7385 0.026 Uiso 1.00 1 c R
H(21) H -0.0942 0.7308 0.9382 0.026 Uiso 1.00 1 c R
H(22) H -0.0478 0.7369 1.0998 0.029 Uiso 1.00 1 c R
H(23) H 0.1056 0.6465 1.1786 0.030 Uiso 1.00 1 c R
H(24) H 0.2145 0.5501 1.0975 0.027 Uiso 1.00 1 c R
H(25) H 0.6010 0.3674 1.0139 0.064 Uiso 1.00 1 c R
H(26) H 0.6354 0.2557 0.9850 0.064 Uiso 1.00 1 c R
H(27) H 0.5005 0.2658 0.9969 0.064 Uiso 1.00 1 c R
H(28) H 0.5362 0.2329 0.6115 0.050 Uiso 1.00 1 c R
H(29) H 0.6664 0.2102 0.5965 0.050 Uiso 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.337 0.728
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.683 0.686
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S(1) Mo(1) S(2) 89.35(5) yes . .
S(1) Mo(1) S(3) 88.76(5) yes . .
S(1) Mo(1) O(1) 80.92(11) yes . .
S(1) Mo(1) O(2) 148.59(13) yes . .
S(1) Mo(1) O(3) 115.65(12) yes . .
S(2) Mo(1) S(3) 84.80(5) yes . .
S(2) Mo(1) O(1) 118.07(11) yes . .
S(2) Mo(1) O(2) 80.94(9) yes . .
S(2) Mo(1) O(3) 149.64(13) yes . .
S(3) Mo(1) O(1) 154.52(11) yes . .
S(3) Mo(1) O(2) 119.66(12) yes . .
S(3) Mo(1) O(3) 79.15(12) yes . .
O(1) Mo(1) O(2) 77.62(15) yes . .
O(1) Mo(1) O(3) 84.42(15) yes . .
O(2) Mo(1) O(3) 84.86(15) yes . .
S(4) Mo(2) S(5) 89.79(5) yes . .
S(4) Mo(2) S(6) 87.22(5) yes . .
S(4) Mo(2) O(4) 80.95(11) yes . .
S(4) Mo(2) O(5) 151.00(12) yes . .
S(4) Mo(2) O(6) 111.03(11) yes . .
S(5) Mo(2) S(6) 85.22(5) yes . .
S(5) Mo(2) O(4) 114.16(10) yes . .
S(5) Mo(2) O(5) 80.95(9) yes . .
S(5) Mo(2) O(6) 153.16(11) yes . .
S(6) Mo(2) O(4) 157.03(9) yes . .
S(6) Mo(2) O(5) 118.97(11) yes . .
S(6) Mo(2) O(6) 79.30(12) yes . .
O(4) Mo(2) O(5) 78.02(14) yes . .
O(4) Mo(2) O(6) 86.64(15) yes . .
O(5) Mo(2) O(6) 87.51(15) yes . .
O(1) Mn(1) O(2) 71.38(14) yes . .
O(1) Mn(1) O(4) 171.14(12) yes . .
O(1) Mn(1) O(5) 102.14(13) yes . .
O(1) Mn(1) O(7) 101.33(15) yes . .
O(1) Mn(1) O(8) 85.16(14) yes . .
O(2) Mn(1) O(4) 102.63(14) yes . .
O(2) Mn(1) O(5) 95.57(14) yes . .
O(2) Mn(1) O(7) 172.47(15) yes . .
O(2) Mn(1) O(8) 87.40(15) yes . .
O(4) Mn(1) O(5) 71.51(13) yes . .
O(4) Mn(1) O(7) 84.83(15) yes . .
O(4) Mn(1) O(8) 101.31(14) yes . .
O(5) Mn(1) O(7) 87.74(15) yes . .
O(5) Mn(1) O(8) 172.66(14) yes . .
O(7) Mn(1) O(8) 90.13(16) yes . .
C(39) Cl(3) C(39) 57.1(9) yes . 2_657
Mo(1) S(1) C(1) 101.26(19) yes . .
Mo(1) S(2) C(7) 99.93(16) yes . .
Mo(1) S(3) C(13) 101.5(2) yes . .
Mo(2) S(4) C(19) 101.3(2) yes . .
Mo(2) S(5) C(25) 100.45(16) yes . .
Mo(2) S(6) C(31) 101.13(19) yes . .
Mo(1) O(1) Mn(1) 103.86(17) yes . .
Mo(1) O(1) C(6) 122.2(3) yes . .
Mn(1) O(1) C(6) 133.2(3) yes . .
Mo(1) O(2) Mn(1) 106.11(16) yes . .
Mo(1) O(2) C(12) 119.9(2) yes . .
Mn(1) O(2) C(12) 125.7(3) yes . .
Mo(1) O(3) C(18) 125.1(2) yes . .
Mo(2) O(4) Mn(1) 103.54(15) yes . .
Mo(2) O(4) C(24) 122.9(3) yes . .
Mn(1) O(4) C(24) 132.1(3) yes . .
Mo(2) O(5) Mn(1) 105.10(14) yes . .
Mo(2) O(5) C(30) 121.0(3) yes . .
Mn(1) O(5) C(30) 123.5(3) yes . .
Mo(2) O(6) C(36) 125.1(3) yes . .
Mn(1) O(8) C(37) 119.8(4) yes . .
S(1) C(1) C(2) 122.6(4) yes . .
S(1) C(1) C(6) 117.3(4) yes . .
C(2) C(1) C(6) 120.0(5) yes . .
C(1) C(2) C(3) 119.9(5) yes . .
C(2) C(3) C(4) 119.9(6) yes . .
C(3) C(4) C(5) 120.9(5) yes . .
C(4) C(5) C(6) 119.1(4) yes . .
O(1) C(6) C(1) 117.9(5) yes . .
O(1) C(6) C(5) 122.0(4) yes . .
C(1) C(6) C(5) 120.1(5) yes . .
S(2) C(7) C(8) 123.8(3) yes . .
S(2) C(7) C(12) 116.4(4) yes . .
C(8) C(7) C(12) 119.8(5) yes . .
C(7) C(8) C(9) 119.0(4) yes . .
C(8) C(9) C(10) 121.2(5) yes . .
C(9) C(10) C(11) 120.7(5) yes . .
C(10) C(11) C(12) 118.8(4) yes . .
O(2) C(12) C(7) 118.2(4) yes . .
O(2) C(12) C(11) 121.3(4) yes . .
C(7) C(12) C(11) 120.5(4) yes . .
S(3) C(13) C(14) 124.8(3) yes . .
S(3) C(13) C(18) 115.0(4) yes . .
C(14) C(13) C(18) 120.2(4) yes . .
C(13) C(14) C(15) 119.1(5) yes . .
C(14) C(15) C(16) 120.9(6) yes . .
C(15) C(16) C(17) 120.5(5) yes . .
C(16) C(17) C(18) 118.9(5) yes . .
O(3) C(18) C(13) 117.7(4) yes . .
O(3) C(18) C(17) 122.0(4) yes . .
C(13) C(18) C(17) 120.3(5) yes . .
S(4) C(19) C(20) 123.0(5) yes . .
S(4) C(19) C(24) 116.9(4) yes . .
C(20) C(19) C(24) 120.1(5) yes . .
C(19) C(20) C(21) 119.2(6) yes . .
C(20) C(21) C(22) 120.6(6) yes . .
C(21) C(22) C(23) 120.9(6) yes . .
C(22) C(23) C(24) 119.3(5) yes . .
O(4) C(24) C(19) 117.8(5) yes . .
O(4) C(24) C(23) 122.3(4) yes . .
C(19) C(24) C(23) 119.9(5) yes . .
S(5) C(25) C(26) 123.2(4) yes . .
S(5) C(25) C(30) 117.3(3) yes . .
C(26) C(25) C(30) 119.4(5) yes . .
C(25) C(26) C(27) 119.7(5) yes . .
C(26) C(27) C(28) 120.2(4) yes . .
C(27) C(28) C(29) 120.9(5) yes . .
C(28) C(29) C(30) 119.2(5) yes . .
O(5) C(30) C(25) 116.8(4) yes . .
O(5) C(30) C(29) 122.7(4) yes . .
C(25) C(30) C(29) 120.5(4) yes . .
S(6) C(31) C(32) 124.5(4) yes . .
S(6) C(31) C(36) 115.8(4) yes . .
C(32) C(31) C(36) 119.7(4) yes . .
C(31) C(32) C(33) 119.7(5) yes . .
C(32) C(33) C(34) 120.0(5) yes . .
C(33) C(34) C(35) 120.7(5) yes . .
C(34) C(35) C(36) 119.9(5) yes . .
O(6) C(36) C(31) 117.4(4) yes . .
O(6) C(36) C(35) 122.6(4) yes . .
C(31) C(36) C(35) 120.0(5) yes . .
Cl(1) C(38) Cl(2) 111.8(4) yes . .
Cl(3) C(39) Cl(3) 122.9(12) yes . 2_657
Cl(3) C(39) C(39) 72.4(10) yes . 2_657
Cl(3) C(39) C(39) 50.5(8) yes 2_657 2_657
C(1) C(2) H(1) 120 no . .
C(3) C(2) H(1) 120 no . .
C(2) C(3) H(2) 120 no . .
C(4) C(3) H(2) 120 no . .
C(3) C(4) H(3) 120 no . .
C(5) C(4) H(3) 120 no . .
C(4) C(5) H(4) 121 no . .
C(6) C(5) H(4) 120 no . .
C(7) C(8) H(5) 121 no . .
C(9) C(8) H(5) 121 no . .
C(8) C(9) H(6) 120 no . .
C(10) C(9) H(6) 119 no . .
C(9) C(10) H(7) 120 no . .
C(11) C(10) H(7) 120 no . .
C(10) C(11) H(8) 121 no . .
C(12) C(11) H(8) 120 no . .
C(13) C(14) H(9) 120 no . .
C(15) C(14) H(9) 121 no . .
C(14) C(15) H(10) 120 no . .
C(16) C(15) H(10) 120 no . .
C(15) C(16) H(11) 120 no . .
C(17) C(16) H(11) 120 no . .
C(16) C(17) H(12) 121 no . .
C(18) C(17) H(12) 121 no . .
C(19) C(20) H(13) 121 no . .
C(21) C(20) H(13) 120 no . .
C(20) C(21) H(14) 120 no . .
C(22) C(21) H(14) 120 no . .
C(21) C(22) H(15) 120 no . .
C(23) C(22) H(15) 120 no . .
C(22) C(23) H(16) 121 no . .
C(24) C(23) H(16) 120 no . .
C(25) C(26) H(17) 120 no . .
C(27) C(26) H(17) 120 no . .
C(26) C(27) H(18) 120 no . .
C(28) C(27) H(18) 120 no . .
C(27) C(28) H(19) 120 no . .
C(29) C(28) H(19) 120 no . .
C(28) C(29) H(20) 120 no . .
C(30) C(29) H(20) 120 no . .
C(31) C(32) H(21) 120 no . .
C(33) C(32) H(21) 120 no . .
C(32) C(33) H(22) 120 no . .
C(34) C(33) H(22) 120 no . .
C(33) C(34) H(23) 120 no . .
C(35) C(34) H(23) 120 no . .
C(34) C(35) H(24) 120 no . .
C(36) C(35) H(24) 120 no . .
O(8) C(37) H(25) 110 no . .
O(8) C(37) H(26) 110 no . .
O(8) C(37) H(27) 110 no . .
H(25) C(37) H(26) 110 no . .
H(25) C(37) H(27) 109 no . .
H(26) C(37) H(27) 109 no . .
Cl(1) C(38) H(28) 110 no . .
Cl(1) C(38) H(29) 109 no . .
Cl(2) C(38) H(28) 110 no . .
Cl(2) C(38) H(29) 109 no . .
H(28) C(38) H(29) 108 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Mo(1) S(1) 2.3266(16) yes .
Mo(1) S(2) 2.3208(13) yes .
Mo(1) S(3) 2.3499(16) yes .
Mo(1) O(1) 2.071(4) yes .
Mo(1) O(2) 2.053(3) yes .
Mo(1) O(3) 2.026(3) yes .
Mo(2) S(4) 2.3299(15) yes .
Mo(2) S(5) 2.3080(12) yes .
Mo(2) S(6) 2.3515(15) yes .
Mo(2) O(4) 2.067(3) yes .
Mo(2) O(5) 2.057(3) yes .
Mo(2) O(6) 2.023(3) yes .
Mn(1) O(1) 2.238(3) yes .
Mn(1) O(2) 2.192(3) yes .
Mn(1) O(4) 2.239(3) yes .
Mn(1) O(5) 2.204(3) yes .
Mn(1) O(7) 2.175(4) yes .
Mn(1) O(8) 2.168(4) yes .
Cl(1) C(38) 1.752(7) yes .
Cl(2) C(38) 1.763(8) yes .
Cl(3) C(39) 1.401(17) yes .
Cl(3) C(39) 1.731(19) yes 2_657
S(1) C(1) 1.748(6) yes .
S(2) C(7) 1.751(5) yes .
S(3) C(13) 1.749(5) yes .
S(4) C(19) 1.755(6) yes .
S(5) C(25) 1.740(5) yes .
S(6) C(31) 1.740(5) yes .
O(1) C(6) 1.367(7) yes .
O(2) C(12) 1.374(6) yes .
O(3) C(18) 1.347(7) yes .
O(4) C(24) 1.363(6) yes .
O(5) C(30) 1.374(5) yes .
O(6) C(36) 1.344(7) yes .
O(8) C(37) 1.489(9) yes .
C(1) C(2) 1.397(9) yes .
C(1) C(6) 1.395(7) yes .
C(2) C(3) 1.374(9) yes .
C(3) C(4) 1.390(8) yes .
C(4) C(5) 1.391(9) yes .
C(5) C(6) 1.386(8) yes .
C(7) C(8) 1.400(7) yes .
C(7) C(12) 1.396(6) yes .
C(8) C(9) 1.373(9) yes .
C(9) C(10) 1.386(7) yes .
C(10) C(11) 1.378(8) yes .
C(11) C(12) 1.395(8) yes .
C(13) C(14) 1.393(9) yes .
C(13) C(18) 1.406(7) yes .
C(14) C(15) 1.387(7) yes .
C(15) C(16) 1.390(8) yes .
C(16) C(17) 1.395(9) yes .
C(17) C(18) 1.396(7) yes .
C(19) C(20) 1.399(9) yes .
C(19) C(24) 1.409(8) yes .
C(20) C(21) 1.381(10) yes .
C(21) C(22) 1.389(10) yes .
C(22) C(23) 1.386(8) yes .
C(23) C(24) 1.390(8) yes .
C(25) C(26) 1.406(6) yes .
C(25) C(30) 1.405(7) yes .
C(26) C(27) 1.367(9) yes .
C(27) C(28) 1.394(8) yes .
C(28) C(29) 1.387(6) yes .
C(29) C(30) 1.377(7) yes .
C(31) C(32) 1.406(8) yes .
C(31) C(36) 1.401(7) yes .
C(32) C(33) 1.380(8) yes .
C(33) C(34) 1.396(8) yes .
C(34) C(35) 1.380(9) yes .
C(35) C(36) 1.389(7) yes .
C(39) C(39) 1.52(2) yes 2_657
C(2) H(1) 0.95 no .
C(3) H(2) 0.95 no .
C(4) H(3) 0.95 no .
C(5) H(4) 0.95 no .
C(8) H(5) 0.95 no .
C(9) H(6) 0.95 no .
C(10) H(7) 0.95 no .
C(11) H(8) 0.95 no .
C(14) H(9) 0.95 no .
C(15) H(10) 0.95 no .
C(16) H(11) 0.95 no .
C(17) H(12) 0.95 no .
C(20) H(13) 0.95 no .
C(21) H(14) 0.95 no .
C(22) H(15) 0.95 no .
C(23) H(16) 0.95 no .
C(26) H(17) 0.96 no .
C(27) H(18) 0.95 no .
C(28) H(19) 0.95 no .
C(29) H(20) 0.95 no .
C(32) H(21) 0.95 no .
C(33) H(22) 0.95 no .
C(34) H(23) 0.95 no .
C(35) H(24) 0.95 no .
C(37) H(25) 0.98 no .
C(37) H(26) 0.97 no .
C(37) H(27) 0.99 no .
C(38) H(28) 0.99 no .
C(38) H(29) 1.00 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
Cl(1) C(23) 3.574(6) .
Cl(2) C(20) 3.394(7) 2_666
Cl(3) O(3) 3.468(9) 2_657
Cl(3) C(1) 3.576(8) 2_657
Cl(3) C(18) 3.486(9) 2_657
Cl(3) C(20) 3.492(10) 2_667
O(3) Cl(3) 3.468(9) 2_657
O(3) C(38) 3.591(10) .
O(5) C(33) 3.490(7) 2_567
O(5) C(34) 3.574(7) 2_567
O(6) C(33) 3.511(7) 2_567
O(6) C(34) 3.532(7) 2_567
O(6) C(37) 3.249(8) 2_667
O(7) C(22) 3.536(7) 2_667
O(7) C(23) 3.305(5) 2_667
O(7) C(33) 3.478(7) 2_567
C(1) Cl(3) 3.576(8) 2_657
C(5) C(33) 3.554(8) 2_567
C(12) C(38) 3.591(10) .
C(15) C(28) 3.565(9) 1_655
C(18) Cl(3) 3.486(9) 2_657
C(18) C(38) 3.538(10) .
C(20) Cl(2) 3.394(7) 2_666
C(20) Cl(3) 3.492(10) 2_667
C(22) O(7) 3.536(7) 2_667
C(23) Cl(1) 3.574(6) .
C(23) O(7) 3.305(5) 2_667
C(27) C(38) 3.433(11) 1_455
C(28) C(15) 3.565(9) 1_455
C(31) C(35) 3.480(7) 2_567
C(33) O(5) 3.490(7) 2_567
C(33) O(6) 3.511(7) 2_567
C(33) O(7) 3.478(7) 2_567
C(33) C(5) 3.554(8) 2_567
C(34) O(5) 3.574(7) 2_567
C(34) O(6) 3.532(7) 2_567
C(34) C(36) 3.493(7) 2_567
C(35) C(31) 3.480(7) 2_567
C(35) C(36) 3.533(7) 2_567
C(35) C(37) 3.570(11) 2_667
C(36) C(34) 3.493(7) 2_567
C(36) C(35) 3.533(7) 2_567
C(36) C(37) 3.443(9) 2_667
C(37) O(6) 3.249(8) 2_667
C(37) C(35) 3.570(11) 2_667
C(37) C(36) 3.443(9) 2_667
C(37) C(39) 3.38(2) 2_657
C(38) O(3) 3.591(10) .
C(38) C(12) 3.591(10) .
C(38) C(18) 3.538(10) .
C(38) C(27) 3.433(11) 1_655
C(39) C(37) 3.38(2) 2_657
Mo(1) H(28) 3.240 .
Mo(2) H(25) 3.463 2_667
Cl(1) H(6) 3.412 2_666
Cl(1) H(8) 3.395 .
Cl(1) H(7) 3.068 2_666
Cl(1) H(15) 3.303 .
Cl(1) H(16) 3.249 .
Cl(1) H(23) 2.928 2_667
Cl(1) H(24) 3.419 2_667
Cl(2) H(9) 3.047 2_656
Cl(2) H(7) 2.928 2_666
Cl(2) H(13) 3.207 2_666
Cl(2) H(17) 3.556 1_655
Cl(2) H(18) 3.327 1_655
Cl(3) H(13) 3.055 2_667
Cl(3) H(27) 3.315 .
S(1) H(18) 2.987 2_556
S(2) H(9) 3.298 2_656
S(2) H(19) 3.043 2_556
S(3) H(9) 3.239 2_656
S(3) H(18) 3.148 2_556
S(3) H(28) 3.093 .
S(4) H(1) 3.275 1_565
S(4) H(17) 3.500 2_566
S(4) H(25) 3.569 2_667
S(5) H(6) 3.215 2_566
S(5) H(17) 2.933 2_566
S(6) H(1) 3.063 1_565
S(6) H(6) 2.852 2_566
S(6) H(15) 3.047 1_455
O(2) H(28) 2.730 .
O(3) H(28) 2.820 .
O(4) H(25) 2.897 2_667
O(5) H(22) 2.979 2_567
O(5) H(23) 3.137 2_567
O(6) H(25) 2.492 2_667
O(6) H(26) 3.204 2_667
O(7) H(16) 3.300 2_667
O(7) H(21) 3.563 2_567
O(7) H(22) 3.096 2_567
O(7) H(25) 3.303 2_667
O(8) H(24) 3.218 2_667
C(2) H(10) 3.385 1_455
C(2) H(11) 3.358 1_455
C(3) H(2) 3.443 2_557
C(3) H(3) 3.174 2_557
C(3) H(12) 3.440 2_657
C(3) H(11) 3.146 1_455
C(3) H(11) 3.324 2_657
C(3) H(21) 3.570 1_545
C(4) H(2) 3.081 2_557
C(4) H(11) 3.271 1_455
C(4) H(11) 3.337 2_657
C(4) H(21) 3.175 2_567
C(4) H(22) 3.380 2_567
C(5) H(21) 3.198 2_567
C(5) H(22) 2.810 2_567
C(6) H(22) 3.366 2_567
C(7) H(9) 3.220 2_656
C(7) H(28) 3.457 .
C(8) H(9) 3.290 2_656
C(8) H(10) 3.197 2_656
C(11) H(28) 3.276 .
C(12) H(28) 2.855 .
C(13) H(13) 3.199 1_545
C(13) H(28) 3.177 .
C(13) H(29) 3.140 .
C(14) H(13) 3.268 1_545
C(14) H(14) 3.236 1_545
C(14) H(19) 3.267 1_655
C(14) H(29) 3.561 .
C(15) H(3) 3.571 2_657
C(15) H(5) 3.322 2_656
C(15) H(14) 3.107 1_545
C(15) H(19) 2.857 1_655
C(16) H(2) 3.286 2_657
C(16) H(3) 2.984 2_657
C(16) H(19) 3.373 1_655
C(16) H(20) 3.368 1_655
C(16) H(22) 3.564 2_667
C(17) H(2) 3.407 2_657
C(17) H(3) 3.515 2_657
C(17) H(23) 3.596 2_667
C(18) H(28) 3.019 .
C(18) H(29) 3.198 .
C(19) H(25) 3.341 2_667
C(19) H(27) 3.326 2_667
C(21) H(21) 3.356 1_655
C(22) H(6) 3.573 2_666
C(22) H(21) 3.117 1_655
C(22) H(24) 3.059 2_667
C(23) H(24) 2.960 2_667
C(24) H(25) 3.027 2_667
C(24) H(27) 3.413 2_667
C(26) H(29) 3.306 1_455
C(27) H(29) 2.723 1_455
C(28) H(10) 3.598 1_455
C(28) H(29) 2.997 1_455
C(29) H(22) 3.108 2_567
C(29) H(23) 3.234 2_567
C(30) H(22) 3.323 2_567
C(30) H(23) 3.039 2_567
C(31) H(1) 3.413 1_565
C(31) H(2) 3.506 1_565
C(31) H(15) 3.274 1_455
C(31) H(24) 3.449 2_567
C(32) H(2) 2.936 1_565
C(32) H(3) 3.457 2_567
C(32) H(4) 3.314 2_567
C(32) H(15) 3.071 1_455
C(32) H(24) 3.497 2_567
C(33) H(2) 3.384 1_565
C(33) H(4) 3.235 2_567
C(33) H(12) 3.211 2_667
C(33) H(11) 3.301 2_667
C(33) H(20) 3.377 2_567
C(34) H(12) 3.028 2_667
C(35) H(12) 3.393 2_667
C(35) H(15) 3.374 2_667
C(35) H(16) 3.235 2_667
C(35) H(25) 3.337 2_667
C(35) H(26) 3.290 2_667
C(36) H(25) 3.007 2_667
C(36) H(26) 3.094 2_667
C(37) H(24) 3.467 2_667
C(38) H(7) 3.596 2_666
C(38) H(18) 3.397 1_655
C(39) H(12) 3.523 2_657
C(39) H(26) 2.903 2_657
C(39) H(27) 3.025 2_657
H(1) S(4) 3.275 1_545
H(1) S(6) 3.063 1_545
H(1) C(31) 3.413 1_545
H(1) H(5) 3.406 2_556
H(1) H(10) 3.259 1_455
H(1) H(21) 3.462 1_545
H(2) C(3) 3.443 2_557
H(2) C(4) 3.081 2_557
H(2) C(16) 3.286 2_657
H(2) C(17) 3.407 2_657
H(2) C(31) 3.506 1_545
H(2) C(32) 2.936 1_545
H(2) C(33) 3.384 1_545
H(2) H(2) 3.327 2_557
H(2) H(3) 2.661 2_557
H(2) H(12) 2.963 2_657
H(2) H(11) 3.454 1_455
H(2) H(11) 2.707 2_657
H(2) H(21) 2.776 1_545
H(2) H(22) 3.534 1_545
H(3) C(3) 3.174 2_557
H(3) C(15) 3.571 2_657
H(3) C(16) 2.984 2_657
H(3) C(17) 3.515 2_657
H(3) C(32) 3.457 2_567
H(3) H(2) 2.661 2_557
H(3) H(11) 2.732 2_657
H(3) H(14) 3.243 2_667
H(3) H(21) 2.687 2_567
H(3) H(22) 3.549 2_567
H(4) C(32) 3.314 2_567
H(4) C(33) 3.235 2_567
H(4) H(21) 2.746 2_567
H(4) H(22) 2.587 2_567
H(5) C(15) 3.322 2_656
H(5) H(1) 3.406 2_556
H(5) H(9) 3.256 2_656
H(5) H(10) 2.509 2_656
H(5) H(14) 3.576 2_666
H(6) Cl(1) 3.412 2_666
H(6) S(5) 3.215 2_566
H(6) S(6) 2.852 2_566
H(6) C(22) 3.573 2_666
H(6) H(14) 3.405 2_666
H(6) H(15) 3.124 2_666
H(12) C(3) 3.440 2_657
H(12) C(33) 3.211 2_667
H(12) C(34) 3.028 2_667
H(12) C(35) 3.393 2_667
H(12) C(39) 3.523 2_657
H(12) H(2) 2.963 2_657
H(12) H(22) 3.494 2_667
H(12) H(23) 3.212 2_667
H(8) Cl(1) 3.395 .
H(8) H(28) 3.411 .
H(9) Cl(2) 3.047 2_656
H(9) S(2) 3.298 2_656
H(9) S(3) 3.239 2_656
H(9) C(7) 3.220 2_656
H(9) C(8) 3.290 2_656
H(9) H(5) 3.256 2_656
H(9) H(13) 3.403 1_545
H(9) H(14) 3.299 1_545
H(9) H(19) 3.454 1_655
H(9) H(28) 3.470 2_656
H(10) C(2) 3.385 1_655
H(10) C(8) 3.197 2_656
H(10) C(28) 3.598 1_655
H(10) H(1) 3.259 1_655
H(10) H(5) 2.509 2_656
H(10) H(14) 3.057 1_545
H(10) H(19) 2.786 1_655
H(11) C(2) 3.358 1_655
H(11) C(3) 3.146 1_655
H(11) C(3) 3.324 2_657
H(11) C(4) 3.271 1_655
H(11) C(4) 3.337 2_657
H(11) C(33) 3.301 2_667
H(11) H(2) 3.454 1_655
H(11) H(2) 2.707 2_657
H(11) H(3) 2.732 2_657
H(11) H(20) 3.024 1_655
H(11) H(22) 2.941 2_667
H(7) Cl(1) 3.068 2_666
H(7) Cl(2) 2.928 2_666
H(7) C(38) 3.596 2_666
H(7) H(17) 3.145 2_566
H(13) Cl(2) 3.207 2_666
H(13) Cl(3) 3.055 2_667
H(13) C(13) 3.199 1_565
H(13) C(14) 3.268 1_565
H(13) H(9) 3.403 1_565
H(14) C(14) 3.236 1_565
H(14) C(15) 3.107 1_565
H(14) H(3) 3.243 2_667
H(14) H(5) 3.576 2_666
H(14) H(6) 3.405 2_666
H(14) H(9) 3.299 1_565
H(14) H(10) 3.057 1_565
H(14) H(21) 3.071 1_655
H(15) Cl(1) 3.303 .
H(15) S(6) 3.047 1_655
H(15) C(31) 3.274 1_655
H(15) C(32) 3.071 1_655
H(15) C(35) 3.374 2_667
H(15) H(6) 3.124 2_666
H(15) H(21) 2.632 1_655
H(15) H(24) 2.536 2_667
H(16) Cl(1) 3.249 .
H(16) O(7) 3.300 2_667
H(16) C(35) 3.235 2_667
H(16) H(24) 2.343 2_667
H(17) Cl(2) 3.556 1_455
H(17) S(4) 3.500 2_566
H(17) S(5) 2.933 2_566
H(17) H(7) 3.145 2_566
H(18) Cl(2) 3.327 1_455
H(18) S(1) 2.987 2_556
H(18) S(3) 3.148 2_556
H(18) C(38) 3.397 1_455
H(18) H(29) 2.717 1_455
H(19) S(2) 3.043 2_556
H(19) C(14) 3.267 1_455
H(19) C(15) 2.857 1_455
H(19) C(16) 3.373 1_455
H(19) H(9) 3.454 1_455
H(19) H(10) 2.786 1_455
H(19) H(29) 3.180 1_455
H(20) C(16) 3.368 1_455
H(20) C(33) 3.377 2_567
H(20) H(11) 3.024 1_455
H(20) H(22) 2.557 2_567
H(20) H(23) 3.343 2_567
H(21) O(7) 3.563 2_567
H(21) C(3) 3.570 1_565
H(21) C(4) 3.175 2_567
H(21) C(5) 3.198 2_567
H(21) C(21) 3.356 1_455
H(21) C(22) 3.117 1_455
H(21) H(1) 3.462 1_565
H(21) H(2) 2.776 1_565
H(21) H(3) 2.687 2_567
H(21) H(4) 2.746 2_567
H(21) H(14) 3.071 1_455
H(21) H(15) 2.632 1_455
H(22) O(5) 2.979 2_567
H(22) O(7) 3.096 2_567
H(22) C(4) 3.380 2_567
H(22) C(5) 2.810 2_567
H(22) C(6) 3.366 2_567
H(22) C(16) 3.564 2_667
H(22) C(29) 3.108 2_567
H(22) C(30) 3.323 2_567
H(22) H(2) 3.534 1_565
H(22) H(3) 3.549 2_567
H(22) H(4) 2.587 2_567
H(22) H(12) 3.494 2_667
H(22) H(11) 2.941 2_667
H(22) H(20) 2.557 2_567
H(23) Cl(1) 2.928 2_667
H(23) O(5) 3.137 2_567
H(23) C(17) 3.596 2_667
H(23) C(29) 3.234 2_567
H(23) C(30) 3.039 2_567
H(23) H(12) 3.212 2_667
H(23) H(20) 3.343 2_567
H(24) Cl(1) 3.419 2_667
H(24) O(8) 3.218 2_667
H(24) C(22) 3.059 2_667
H(24) C(23) 2.960 2_667
H(24) C(31) 3.449 2_567
H(24) C(32) 3.497 2_567
H(24) C(37) 3.467 2_667
H(24) H(15) 2.536 2_667
H(24) H(16) 2.343 2_667
H(24) H(25) 3.185 2_667
H(24) H(26) 3.436 2_667
H(25) Mo(2) 3.463 2_667
H(25) S(4) 3.569 2_667
H(25) O(4) 2.897 2_667
H(25) O(6) 2.492 2_667
H(25) O(7) 3.303 2_667
H(25) C(19) 3.341 2_667
H(25) C(24) 3.027 2_667
H(25) C(35) 3.337 2_667
H(25) C(36) 3.007 2_667
H(25) H(24) 3.185 2_667
H(26) O(6) 3.204 2_667
H(26) C(35) 3.290 2_667
H(26) C(36) 3.094 2_667
H(26) C(39) 2.903 2_657
H(26) H(24) 3.436 2_667
H(27) Cl(3) 3.315 .
H(27) C(19) 3.326 2_667
H(27) C(24) 3.413 2_667
H(27) C(39) 3.025 2_657
H(28) Mo(1) 3.240 .
H(28) S(3) 3.093 .
H(28) O(2) 2.730 .
H(28) O(3) 2.820 .
H(28) C(7) 3.457 .
H(28) C(11) 3.276 .
H(28) C(12) 2.855 .
H(28) C(13) 3.177 .
H(28) C(18) 3.019 .
H(28) H(8) 3.411 .
H(28) H(9) 3.470 2_656
H(29) C(13) 3.140 .
H(29) C(14) 3.561 .
H(29) C(18) 3.198 .
H(29) C(26) 3.306 1_655
H(29) C(27) 2.723 1_655
H(29) C(28) 2.997 1_655
H(29) H(18) 2.717 1_655
H(29) H(19) 3.180 1_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
S(1) Mo(1) S(2) C(7) 165.9(2)
S(2) Mo(1) S(1) C(1) -121.6(2)
S(1) Mo(1) S(3) C(13) -106.4(2)
S(3) Mo(1) S(1) C(1) 153.6(2)
S(1) Mo(1) O(1) Mn(1) -164.74(14)
S(1) Mo(1) O(1) C(6) 6.4(3)
O(1) Mo(1) S(1) C(1) -3.0(2)
S(1) Mo(1) O(2) Mn(1) 56.1(2)
S(1) Mo(1) O(2) C(12) -94.0(4)
O(2) Mo(1) S(1) C(1) -50.3(2)
S(1) Mo(1) O(3) C(18) 72.2(4)
O(3) Mo(1) S(1) C(1) 76.3(2)
S(2) Mo(1) S(3) C(13) 164.2(2)
S(3) Mo(1) S(2) C(7) -105.3(2)
S(2) Mo(1) O(1) Mn(1) -80.39(14)
S(2) Mo(1) O(1) C(6) 90.8(3)
O(1) Mo(1) S(2) C(7) 86.6(2)
S(2) Mo(1) O(2) Mn(1) 129.60(15)
S(2) Mo(1) O(2) C(12) -20.5(3)
O(2) Mo(1) S(2) C(7) 15.9(2)
S(2) Mo(1) O(3) C(18) -70.5(5)
O(3) Mo(1) S(2) C(7) -47.3(3)
S(3) Mo(1) O(1) Mn(1) 127.98(19)
S(3) Mo(1) O(1) C(6) -60.9(4)
O(1) Mo(1) S(3) C(13) -40.7(3)
S(3) Mo(1) O(2) Mn(1) -151.73(10)
S(3) Mo(1) O(2) C(12) 58.2(4)
O(2) Mo(1) S(3) C(13) 87.7(2)
S(3) Mo(1) O(3) C(18) -11.1(4)
O(3) Mo(1) S(3) C(13) 10.1(2)
O(1) Mo(1) O(2) Mn(1) 8.08(15)
O(1) Mo(1) O(2) C(12) -142.0(4)
O(2) Mo(1) O(1) Mn(1) -7.83(14)
O(2) Mo(1) O(1) C(6) 163.3(3)
O(1) Mo(1) O(3) C(18) 149.3(4)
O(3) Mo(1) O(1) Mn(1) 78.12(16)
O(3) Mo(1) O(1) C(6) -110.7(3)
O(2) Mo(1) O(3) C(18) -132.7(4)
O(3) Mo(1) O(2) Mn(1) -77.32(17)
O(3) Mo(1) O(2) C(12) 132.6(4)
S(4) Mo(2) S(5) C(25) 166.4(2)
S(5) Mo(2) S(4) C(19) -111.5(2)
S(4) Mo(2) S(6) C(31) -103.25(18)
S(6) Mo(2) S(4) C(19) 163.3(2)
S(4) Mo(2) O(4) Mn(1) -170.40(14)
S(4) Mo(2) O(4) C(24) -2.7(3)
O(4) Mo(2) S(4) C(19) 3.0(2)
S(4) Mo(2) O(5) Mn(1) 55.1(2)
S(4) Mo(2) O(5) C(30) -90.9(4)
O(5) Mo(2) S(4) C(19) -40.8(2)
S(4) Mo(2) O(6) C(36) 73.2(3)
O(6) Mo(2) S(4) C(19) 85.9(2)
S(5) Mo(2) S(6) C(31) 166.73(18)
S(6) Mo(2) S(5) C(25) -106.3(2)
S(5) Mo(2) O(4) Mn(1) -84.74(14)
S(5) Mo(2) O(4) C(24) 82.9(3)
O(4) Mo(2) S(5) C(25) 86.5(2)
S(5) Mo(2) O(5) Mn(1) 127.95(15)
S(5) Mo(2) O(5) C(30) -18.0(3)
O(5) Mo(2) S(5) C(25) 14.0(2)
S(5) Mo(2) O(6) C(36) -65.5(4)
O(6) Mo(2) S(5) C(25) -51.6(3)
S(6) Mo(2) O(4) Mn(1) 129.7(2)
S(6) Mo(2) O(4) C(24) -62.6(5)
O(4) Mo(2) S(6) C(31) -44.5(3)
S(6) Mo(2) O(5) Mn(1) -152.69(10)
S(6) Mo(2) O(5) C(30) 61.3(4)
O(5) Mo(2) S(6) C(31) 89.8(2)
S(6) Mo(2) O(6) C(36) -9.6(3)
O(6) Mo(2) S(6) C(31) 8.8(2)
O(4) Mo(2) O(5) Mn(1) 10.72(15)
O(4) Mo(2) O(5) C(30) -135.3(4)
O(5) Mo(2) O(4) Mn(1) -10.48(14)
O(5) Mo(2) O(4) C(24) 157.2(3)
O(4) Mo(2) O(6) C(36) 152.1(3)
O(6) Mo(2) O(4) Mn(1) 77.68(16)
O(6) Mo(2) O(4) C(24) -114.7(3)
O(5) Mo(2) O(6) C(36) -129.7(3)
O(6) Mo(2) O(5) Mn(1) -76.37(17)
O(6) Mo(2) O(5) C(30) 137.6(4)
O(1) Mn(1) O(2) Mo(1) -7.71(14)
O(1) Mn(1) O(2) C(12) 140.1(4)
O(2) Mn(1) O(1) Mo(1) 7.56(14)
O(2) Mn(1) O(1) C(6) -162.1(4)
O(1) Mn(1) O(4) Mo(2) 55.2(11)
O(1) Mn(1) O(4) C(24) -110.8(10)
O(4) Mn(1) O(1) Mo(1) 56.0(11)
O(4) Mn(1) O(1) C(6) -113.7(10)
O(1) Mn(1) O(5) Mo(2) 176.20(16)
O(1) Mn(1) O(5) C(30) -38.9(4)
O(5) Mn(1) O(1) Mo(1) 99.40(16)
O(5) Mn(1) O(1) C(6) -70.3(4)
O(7) Mn(1) O(1) Mo(1) -170.49(15)
O(7) Mn(1) O(1) C(6) 19.8(4)
O(1) Mn(1) O(8) C(37) -81.9(4)
O(8) Mn(1) O(1) Mo(1) -81.33(17)
O(8) Mn(1) O(1) C(6) 109.0(4)
O(2) Mn(1) O(4) Mo(2) 101.80(16)
O(2) Mn(1) O(4) C(24) -64.2(4)
O(4) Mn(1) O(2) Mo(1) 179.07(15)
O(4) Mn(1) O(2) C(12) -33.1(4)
O(2) Mn(1) O(5) Mo(2) -111.69(17)
O(2) Mn(1) O(5) C(30) 33.2(4)
O(5) Mn(1) O(2) Mo(1) -108.67(16)
O(5) Mn(1) O(2) C(12) 39.2(4)
O(7) Mn(1) O(2) Mo(1) 7.1(12)
O(7) Mn(1) O(2) C(12) 154.9(10)
O(2) Mn(1) O(8) C(37) -153.4(4)
O(8) Mn(1) O(2) Mo(1) 78.06(18)
O(8) Mn(1) O(2) C(12) -134.1(4)
O(4) Mn(1) O(5) Mo(2) -10.21(15)
O(4) Mn(1) O(5) C(30) 134.7(4)
O(5) Mn(1) O(4) Mo(2) 10.09(14)
O(5) Mn(1) O(4) C(24) -155.9(4)
O(7) Mn(1) O(4) Mo(2) -79.25(17)
O(7) Mn(1) O(4) C(24) 114.7(4)
O(4) Mn(1) O(8) C(37) 104.2(4)
O(8) Mn(1) O(4) Mo(2) -168.35(15)
O(8) Mn(1) O(4) C(24) 25.7(4)
O(7) Mn(1) O(5) Mo(2) 75.10(17)
O(7) Mn(1) O(5) C(30) -140.0(4)
O(5) Mn(1) O(8) C(37) 92.5(13)
O(8) Mn(1) O(5) Mo(2) 1.9(13)
O(8) Mn(1) O(5) C(30) 146.8(11)
O(7) Mn(1) O(8) C(37) 19.5(4)
Mo(1) S(1) C(1) C(2) -175.5(4)
Mo(1) S(1) C(1) C(6) 0.3(4)
Mo(1) S(2) C(7) C(8) 166.8(5)
Mo(1) S(2) C(7) C(12) -13.5(5)
Mo(1) S(3) C(13) C(14) 172.6(5)
Mo(1) S(3) C(13) C(18) -10.6(4)
Mo(2) S(4) C(19) C(20) 177.2(4)
Mo(2) S(4) C(19) C(24) -3.8(4)
Mo(2) S(5) C(25) C(26) 169.3(5)
Mo(2) S(5) C(25) C(30) -12.3(5)
Mo(2) S(6) C(31) C(32) 174.3(4)
Mo(2) S(6) C(31) C(36) -9.4(4)
Mo(1) O(1) C(6) C(1) -8.1(6)
Mo(1) O(1) C(6) C(5) 170.5(4)
Mn(1) O(1) C(6) C(1) 160.1(3)
Mn(1) O(1) C(6) C(5) -21.3(7)
Mo(1) O(2) C(12) C(7) 17.6(7)
Mo(1) O(2) C(12) C(11) -161.1(4)
Mn(1) O(2) C(12) C(7) -126.2(4)
Mn(1) O(2) C(12) C(11) 55.1(7)
Mo(1) O(3) C(18) C(13) 7.3(7)
Mo(1) O(3) C(18) C(17) -173.6(4)
Mo(2) O(4) C(24) C(19) 1.0(6)
Mo(2) O(4) C(24) C(23) -176.9(3)
Mn(1) O(4) C(24) C(19) 164.8(3)
Mn(1) O(4) C(24) C(23) -13.2(6)
Mo(2) O(5) C(30) C(25) 15.1(6)
Mo(2) O(5) C(30) C(29) -164.2(4)
Mn(1) O(5) C(30) C(25) -124.5(4)
Mn(1) O(5) C(30) C(29) 56.2(7)
Mo(2) O(6) C(36) C(31) 6.1(6)
Mo(2) O(6) C(36) C(35) -173.7(3)
S(1) C(1) C(2) C(3) 173.9(4)
S(1) C(1) C(6) O(1) 4.5(6)
S(1) C(1) C(6) C(5) -174.2(4)
C(2) C(1) C(6) O(1) -179.6(5)
C(2) C(1) C(6) C(5) 1.8(8)
C(6) C(1) C(2) C(3) -1.9(9)
C(1) C(2) C(3) C(4) 1.0(9)
C(2) C(3) C(4) C(5) 0.0(8)
C(3) C(4) C(5) C(6) -0.1(7)
C(4) C(5) C(6) O(1) -179.4(5)
C(4) C(5) C(6) C(1) -0.8(8)
S(2) C(7) C(8) C(9) -179.0(5)
S(2) C(7) C(12) O(2) -0.1(6)
S(2) C(7) C(12) C(11) 178.6(5)
C(8) C(7) C(12) O(2) 179.6(5)
C(8) C(7) C(12) C(11) -1.7(9)
C(12) C(7) C(8) C(9) 1.3(9)
C(7) C(8) C(9) C(10) -0.3(9)
C(8) C(9) C(10) C(11) -0.3(9)
C(9) C(10) C(11) C(12) -0.1(8)
C(10) C(11) C(12) O(2) 179.7(5)
C(10) C(11) C(12) C(7) 1.1(9)
S(3) C(13) C(14) C(15) 176.4(5)
S(3) C(13) C(18) O(3) 4.1(7)
S(3) C(13) C(18) C(17) -175.0(4)
C(14) C(13) C(18) O(3) -178.9(5)
C(14) C(13) C(18) C(17) 2.0(9)
C(18) C(13) C(14) C(15) -0.2(7)
C(13) C(14) C(15) C(16) -1.0(10)
C(14) C(15) C(16) C(17) 0.6(10)
C(15) C(16) C(17) C(18) 1.1(9)
C(16) C(17) C(18) O(3) 178.6(5)
C(16) C(17) C(18) C(13) -2.3(9)
S(4) C(19) C(20) C(21) 179.6(5)
S(4) C(19) C(24) O(4) 2.3(6)
S(4) C(19) C(24) C(23) -179.7(4)
C(20) C(19) C(24) O(4) -178.7(5)
C(20) C(19) C(24) C(23) -0.6(8)
C(24) C(19) C(20) C(21) 0.6(9)
C(19) C(20) C(21) C(22) 0.4(8)
C(20) C(21) C(22) C(23) -1.4(9)
C(21) C(22) C(23) C(24) 1.4(8)
C(22) C(23) C(24) O(4) 177.6(4)
C(22) C(23) C(24) C(19) -0.4(6)
S(5) C(25) C(26) C(27) 179.1(5)
S(5) C(25) C(30) O(5) 0.4(7)
S(5) C(25) C(30) C(29) 179.7(4)
C(26) C(25) C(30) O(5) 178.9(5)
C(26) C(25) C(30) C(29) -1.8(9)
C(30) C(25) C(26) C(27) 0.8(9)
C(25) C(26) C(27) C(28) -0.2(7)
C(26) C(27) C(28) C(29) 0.5(10)
C(27) C(28) C(29) C(30) -1.5(10)
C(28) C(29) C(30) O(5) -178.6(5)
C(28) C(29) C(30) C(25) 2.2(9)
S(6) C(31) C(32) C(33) 176.7(4)
S(6) C(31) C(36) O(6) 3.9(6)
S(6) C(31) C(36) C(35) -176.4(4)
C(32) C(31) C(36) O(6) -179.6(4)
C(32) C(31) C(36) C(35) 0.1(5)
C(36) C(31) C(32) C(33) 0.5(7)
C(31) C(32) C(33) C(34) -0.7(8)
C(32) C(33) C(34) C(35) 0.3(7)
C(33) C(34) C(35) C(36) 0.3(7)
C(34) C(35) C(36) O(6) 179.2(5)
C(34) C(35) C(36) C(31) -0.5(8)
