#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:14:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179318 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/15/4321575.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_4321575
loop_
_publ_author_name
'Rong-Min Yu'
'Shao-Fang Lu'
'Jian-Quan Huang'
'Xiao-Ying Huang'
'Qiang-Jin Wu'
'Da-Xu Wu'
_publ_section_title
;
 Synthesis and Characterization of Three Tetranuclear Clusters Containing
 a [Mo3OS3Sn]6+ Cubane-like Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5348
_journal_page_last               5353
_journal_paper_doi               10.1021/ic990750d
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source
;         
The compound (C₆H₅)₃PNP(C₆H₅)₃[Mo₃(SnCl₃)OS₃(dtp)₃(OAc)(py)]
was synthesized from the reaction of trinuclear cluster 
[Mo₃OS₃(dtp)₃(OAc)(py)] with SnCl₂ (H₂O)₂, 
(C₆H₅)₃PNP(C₆H₅)₃Cl and pyridine.
;
_chemical_formula_moiety         'C55 H67 Cl3 Mo3 N2 O9 P5 S9 Sn'
_chemical_formula_structural     ((C6H5)3P)2N[Mo3(SnCl3)OS3(dtp)3(OAc)(py)]
_chemical_formula_sum            'C55 H67 Cl3 Mo3 N2 O9 P5 S9 Sn'
_chemical_formula_weight         1856.36
_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
_cell_angle_alpha                92.0830(10)
_cell_angle_beta                 97.9080(10)
_cell_angle_gamma                110.3370(10)
_cell_formula_units_Z            2
_cell_length_a                   12.95290(10)
_cell_length_b                   15.6324(2)
_cell_length_c                   19.63550(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      2
_cell_volume                     3677.41(6)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       'ω 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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14426
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .835
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         10254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_restrained_S_obs      1.048
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_obs          0.0339
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0296P)²+7.0773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0831
_refine_ls_wR_factor_obs         0.0770
_reflns_number_observed          8665
_reflns_number_total             10254
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic990750d_2.cif
_cod_data_source_block           (PPN)[Mo3(SnCl3)OS3(dtp)3(OAc)(py)]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0296P)^2^+7.0773P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.0296P)^2^+7.0773P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321575
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Sn Sn 0.47162(3) 0.34701(2) 1.23814(2) 0.04220(10) Uani 1 d . .
Mo1 Mo 0.71034(3) 0.31368(3) 1.35751(2) 0.03829(11) Uani 1 d . .
Mo2 Mo 0.78696(3) 0.42967(3) 1.27126(2) 0.03935(11) Uani 1 d . .
Mo3 Mo 0.71238(3) 0.48029(3) 1.37681(2) 0.03914(11) Uani 1 d . .
Cl1 Cl 0.33639(12) 0.41362(11) 1.26226(8) 0.0731(4) Uani 1 d . .
Cl2 Cl 0.44687(13) 0.36672(10) 1.11573(7) 0.0674(4) Uani 1 d . .
Cl3 Cl 0.34020(12) 0.19109(9) 1.22595(8) 0.0690(4) Uani 1 d . .
S1 S 0.64409(10) 0.28863(8) 1.23899(6) 0.0413(3) Uani 1 d . .
S2 S 0.55311(9) 0.34941(8) 1.37259(6) 0.0419(3) Uani 1 d . .
S3 S 0.65130(10) 0.49808(7) 1.26250(6) 0.0423(3) Uani 1 d . .
S11 S 0.59434(12) 0.14326(9) 1.36150(7) 0.0569(3) Uani 1 d . .
S12 S 0.77134(12) 0.28344(10) 1.48094(6) 0.0573(3) Uani 1 d . .
S21 S 0.79325(12) 0.43405(9) 1.14108(7) 0.0570(3) Uani 1 d . .
S22 S 0.95006(12) 0.57889(10) 1.26631(8) 0.0674(4) Uani 1 d . .
S31 S 0.59510(11) 0.57496(10) 1.41075(7) 0.0593(4) Uani 1 d . .
S32 S 0.85792(11) 0.64404(9) 1.40401(8) 0.0612(4) Uani 1 d . .
P1 P 0.67279(13) 0.15317(10) 1.45719(7) 0.0570(4) Uani 1 d . .
P2 P 0.90810(13) 0.55763(11) 1.16507(9) 0.0671(4) Uani 1 d . .
P3 P 0.73391(14) 0.68435(10) 1.42175(8) 0.0655(4) Uani 1 d . .
O O 0.8390(2) 0.4346(2) 1.37356(15) 0.0410(7) Uani 1 d . .
O1 O 0.8400(3) 0.2609(2) 1.3376(2) 0.0517(8) Uani 1 d . .
O2 O 0.9109(3) 0.3655(2) 1.2654(2) 0.0504(8) Uani 1 d . .
O11 O 0.7372(4) 0.0846(3) 1.4696(2) 0.0752(12) Uani 1 d . .
O12 O 0.5925(3) 0.1150(3) 1.5107(2) 0.0720(11) Uani 1 d . .
O21 O 1.0143(5) 0.5768(5) 1.1290(3) 0.125(2) Uani 1 d . .
O22 O 0.8712(5) 0.6334(3) 1.1348(4) 0.150(3) Uani 1 d . .
O31 O 0.7574(5) 0.7462(3) 1.4899(3) 0.116(2) Uani 1 d . .
O32 O 0.7238(5) 0.7612(3) 1.3739(3) 0.103(2) Uani 1 d . .
N1 N 0.7558(3) 0.4804(3) 1.4931(2) 0.0436(9) Uani 1 d . .
C1 C 0.9108(4) 0.2991(4) 1.2995(3) 0.0519(13) Uani 1 d . .
C2 C 1.0000(5) 0.2591(5) 1.2940(3) 0.083(2) Uani 1 d . .
H2A H 0.9901(5) 0.2092(5) 1.3225(3) 0.124 Uiso 1 calc R .
H2B H 1.0721(5) 0.3055(5) 1.3090(3) 0.124 Uiso 1 calc R .
H2C H 0.9948(5) 0.2373(5) 1.2468(3) 0.124 Uiso 1 calc R .
C3 C 0.6773(4) 0.4550(4) 1.5353(3) 0.0586(14) Uani 1 d . .
H3A H 0.6027(4) 0.4392(4) 1.5160(3) 0.070 Uiso 1 calc R .
C4 C 0.7031(6) 0.4518(5) 1.6039(3) 0.083(2) Uani 1 d . .
H4A H 0.6465(6) 0.4313(5) 1.6303(3) 0.100 Uiso 1 calc R .
C5 C 0.8064(7) 0.4772(6) 1.6330(4) 0.102(3) Uani 1 d . .
H5A H 0.8236(7) 0.4761(6) 1.6805(4) 0.122 Uiso 1 calc R .
C6 C 0.8938(7) 0.5068(6) 1.5925(4) 0.111(3) Uani 1 d . .
H6A H 0.9687(7) 0.5259(6) 1.6120(4) 0.133 Uiso 1 calc R .
C7 C 0.8609(5) 0.5053(4) 1.5237(3) 0.078(2) Uani 1 d . .
H7A H 0.9161(5) 0.5231(4) 1.4960(3) 0.093 Uiso 1 calc R .
C11 C 0.8307(8) 0.0909(7) 1.4361(4) 0.126(3) Uani 1 d . .
H11A H 0.8038(8) 0.0661(7) 1.3883(4) 0.151 Uiso 1 calc R .
H11B H 0.8766(8) 0.1549(7) 1.4363(4) 0.151 Uiso 1 calc R .
C12 C 0.8933(12) 0.0464(13) 1.4661(8) 0.311(12) Uani 1 d . .
H12A H 0.9544(12) 0.0529(13) 1.4416(8) 0.467 Uiso 1 calc R .
H12B H 0.8488(12) -0.0174(13) 1.4651(8) 0.467 Uiso 1 calc R .
H12C H 0.9216(12) 0.0715(13) 1.5131(8) 0.467 Uiso 1 calc R .
C13 C 0.5044(6) 0.1488(6) 1.5191(4) 0.103(3) Uani 1 d . .
H13A H 0.5232(6) 0.2101(6) 1.5043(4) 0.124 Uiso 1 calc R .
H13B H 0.4358(6) 0.1098(6) 1.4903(4) 0.124 Uiso 1 calc R .
C14 C 0.4881(9) 0.1505(8) 1.5890(5) 0.151(4) Uani 1 d . .
H14A H 0.4291(9) 0.1732(8) 1.5935(5) 0.227 Uiso 1 calc R .
H14B H 0.5556(9) 0.1898(8) 1.6174(5) 0.227 Uiso 1 calc R .
H14C H 0.4684(9) 0.0896(8) 1.6035(5) 0.227 Uiso 1 calc R .
C21 C 1.0904(12) 0.5325(9) 1.1375(10) 0.287(12) Uani 1 d . .
H21A H 1.1549(12) 0.5697(9) 1.1704(10) 0.344 Uiso 1 calc R .
H21B H 1.0568(12) 0.4747(9) 1.1566(10) 0.344 Uiso 1 calc R .
C22 C 1.1250(16) 0.5158(11) 1.0767(11) 0.389(18) Uani 1 d . .
H22A H 1.1775(16) 0.4851(11) 1.0856(11) 0.583 Uiso 1 calc R .
H22B H 1.1599(16) 0.5728(11) 1.0581(11) 0.583 Uiso 1 calc R .
H22C H 1.0618(16) 0.4778(11) 1.0442(11) 0.583 Uiso 1 calc R .
C23 C 0.7823(11) 0.6392(7) 1.1057(7) 0.184(6) Uani 1 d . .
H23A H 0.7400(11) 0.6304(7) 1.1436(7) 0.221 Uiso 1 calc R .
H23B H 0.8057(11) 0.7044(7) 1.1009(7) 0.221 Uiso 1 calc R .
C24 C 0.7058(10) 0.6092(7) 1.0558(6) 0.166(5) Uani 1 d . .
H24A H 0.6532(10) 0.6395(7) 1.0579(6) 0.249 Uiso 1 calc R .
H24B H 0.6689(10) 0.5445(7) 1.0573(6) 0.249 Uiso 1 calc R .
H24C H 0.7360(10) 0.6203(7) 1.0136(6) 0.249 Uiso 1 calc R .
C31 C 0.7448(9) 0.7178(5) 1.5532(4) 0.129(4) Uani 1 d . .
H31A H 0.7984(9) 0.6890(5) 1.5681(4) 0.155 Uiso 1 calc R .
H31B H 0.6704(9) 0.6731(5) 1.5519(4) 0.155 Uiso 1 calc R .
C32 C 0.7621(7) 0.7977(6) 1.6026(4) 0.119(3) Uani 1 d . .
H32A H 0.7531(7) 0.7776(6) 1.6477(4) 0.178 Uiso 1 calc R .
H32B H 0.7085(7) 0.8256(6) 1.5879(4) 0.178 Uiso 1 calc R .
H32C H 0.8360(7) 0.8415(6) 1.6040(4) 0.178 Uiso 1 calc R .
C33 C 0.7141(10) 0.7495(8) 1.3030(6) 0.150(4) Uani 1 d . .
H33A H 0.6463(10) 0.6983(8) 1.2851(6) 0.180 Uiso 1 calc R .
H33B H 0.7766(10) 0.7346(8) 1.2913(6) 0.180 Uiso 1 calc R .
C34 C 0.7112(8) 0.8306(7) 1.2699(6) 0.162(5) Uani 1 d . .
H34A H 0.7044(8) 0.8190(7) 1.2208(6) 0.242 Uiso 1 calc R .
H34B H 0.7788(8) 0.8812(7) 1.2866(6) 0.242 Uiso 1 calc R .
H34C H 0.6485(8) 0.8449(7) 1.2804(6) 0.242 Uiso 1 calc R .
P4 P 0.64680(10) 0.13794(8) 0.85389(6) 0.0438(3) Uani 1 d . .
P5 P 0.82824(10) 0.09571(8) 0.94120(6) 0.0399(3) Uani 1 d . .
N N 0.7313(3) 0.1329(3) 0.9184(2) 0.0457(9) Uani 1 d . .
C41 C 0.5137(4) 0.0460(3) 0.8476(2) 0.0442(11) Uani 1 d . .
C42 C 0.4846(5) 0.0010(4) 0.9048(3) 0.0589(15) Uani 1 d . .
H42 H 0.5296(48) 0.0110(39) 0.9393(29) 0.068(19) Uiso 1 d . .
C43 C 0.3834(5) -0.0694(5) 0.9020(3) 0.071(2) Uani 1 d . .
H43 H 0.3672(44) -0.1046(36) 0.9407(28) 0.067(17) Uiso 1 d . .
C44 C 0.3101(5) -0.0943(4) 0.8412(3) 0.068(2) Uani 1 d . .
H44 H 0.2378(50) -0.1423(39) 0.8404(28) 0.075(17) Uiso 1 d . .
C45 C 0.3363(5) -0.0504(4) 0.7849(3) 0.067(2) Uani 1 d . .
H45 H 0.2874(46) -0.0567(36) 0.7463(28) 0.066(17) Uiso 1 d . .
C46 C 0.4377(5) 0.0203(4) 0.7874(3) 0.0593(14) Uani 1 d . .
H46 H 0.4502(47) 0.0472(39) 0.7514(29) 0.069(19) Uiso 1 d . .
C51 C 0.6187(4) 0.2418(3) 0.8678(3) 0.0565(14) Uani 1 d . .
C52 C 0.6300(6) 0.2782(4) 0.9352(4) 0.073(2) Uani 1 d . .
H52 H 0.6553(49) 0.2541(40) 0.9685(29) 0.070(20) Uiso 1 d . .
C53 C 0.6036(7) 0.3549(5) 0.9482(6) 0.100(3) Uani 1 d . .
H53 H 0.6127(60) 0.3791(50) 0.9897(36) 0.098(27) Uiso 1 d . .
C54 C 0.5684(8) 0.3960(6) 0.8954(7) 0.118(3) Uani 1 d . .
H54 H 0.5474(69) 0.4412(60) 0.9024(43) 0.134(32) Uiso 1 d . .
C55 C 0.5552(9) 0.3617(6) 0.8298(7) 0.123(4) Uani 1 d . .
H55 H 0.5398(60) 0.3793(48) 0.7931(36) 0.091(25) Uiso 1 d . .
C56 C 0.5794(7) 0.2829(5) 0.8149(4) 0.088(2) Uani 1 d . .
H56 H 0.5724(53) 0.2633(43) 0.7704(32) 0.082(22) Uiso 1 d . .
C61 C 0.6926(4) 0.1341(3) 0.7720(2) 0.0514(12) Uani 1 d . .
C62 C 0.7562(6) 0.2134(5) 0.7458(3) 0.074(2) Uani 1 d . .
H62 H 0.7689(50) 0.2652(41) 0.7689(30) 0.075(20) Uiso 1 d . .
C63 C 0.7953(6) 0.2075(6) 0.6842(4) 0.089(2) Uani 1 d . .
H63 H 0.8386(51) 0.2610(42) 0.6701(30) 0.079(19) Uiso 1 d . .
C64 C 0.7740(6) 0.1240(7) 0.6509(4) 0.092(3) Uani 1 d . .
H64 H 0.7943(53) 0.1197(44) 0.6139(34) 0.084(22) Uiso 1 d . .
C65 C 0.7152(5) 0.0437(5) 0.6761(3) 0.079(2) Uani 1 d . .
C66 C 0.6742(5) 0.0503(4) 0.7368(3) 0.0597(15) Uani 1 d . .
H66 H 0.6415(49) 0.0028(39) 0.7538(30) 0.070(20) Uiso 1 d . .
C71 C 0.7760(4) -0.0079(3) 0.9832(2) 0.0434(11) Uani 1 d . .
C72 C 0.6847(5) -0.0804(4) 0.9499(3) 0.0575(14) Uani 1 d . .
H72 H 0.6583(39) -0.0745(31) 0.9054(25) 0.046(14) Uiso 1 d . .
C73 C 0.6349(6) -0.1555(4) 0.9846(4) 0.074(2) Uani 1 d . .
H73 H 0.5811(48) -0.1948(39) 0.9582(29) 0.065(18) Uiso 1 d . .
C74 C 0.6773(6) -0.1590(5) 1.0516(5) 0.080(2) Uani 1 d . .
H74 H 0.6444(50) -0.2065(42) 1.0737(31) 0.078(20) Uiso 1 d . .
C75 C 0.7697(6) -0.0891(5) 1.0851(4) 0.073(2) Uani 1 d . .
H75 H 0.7969(57) -0.0984(46) 1.1296(35) 0.102(24) Uiso 1 d . .
C76 C 0.8188(5) -0.0135(4) 1.0511(3) 0.0577(14) Uani 1 d . .
H76 H 0.8800(45) 0.0328(36) 1.0696(26) 0.060(16) Uiso 1 d . .
C81 C 0.9330(4) 0.1764(3) 1.0048(2) 0.0414(11) Uani 1 d . .
C82 C 1.0408(4) 0.1758(4) 1.0161(3) 0.0522(13) Uani 1 d . .
H82 H 1.0630(42) 0.1407(34) 0.9883(25) 0.057(15) Uiso 1 d . .
C83 C 1.1171(5) 0.2300(4) 1.0714(3) 0.0610(15) Uani 1 d . .
H83 H 1.1860(49) 0.2305(37) 1.0803(28) 0.071(18) Uiso 1 d . .
C84 C 1.0858(5) 0.2830(4) 1.1150(3) 0.073(2) Uani 1 d . .
H84 H 1.1370(51) 0.3163(40) 1.1563(31) 0.085(19) Uiso 1 d . .
C85 C 0.9794(5) 0.2845(4) 1.1041(3) 0.072(2) Uani 1 d . .
H85 H 0.9543(50) 0.3148(42) 1.1335(31) 0.084(20) Uiso 1 d . .
C86 C 0.9027(4) 0.2321(4) 1.0487(3) 0.0556(13) Uani 1 d . .
H86 H 0.8265(44) 0.2345(33) 1.0417(25) 0.061(15) Uiso 1 d . .
C91 C 0.8965(4) 0.0746(3) 0.8723(2) 0.0444(11) Uani 1 d . .
C92 C 0.9516(4) 0.1485(4) 0.8376(3) 0.0569(13) Uani 1 d . .
H92 H 0.9588(46) 0.2125(40) 0.8529(28) 0.076(18) Uiso 1 d . .
C93 C 0.9982(5) 0.1327(6) 0.7809(3) 0.077(2) Uani 1 d . .
H93 H 1.0260(45) 0.1795(36) 0.7627(27) 0.056(17) Uiso 1 d . .
C94 C 0.9902(6) 0.0464(6) 0.7601(4) 0.085(2) Uani 1 d . .
H94 H 1.0188(51) 0.0339(41) 0.7207(32) 0.085(19) Uiso 1 d . .
C95 C 0.9392(5) -0.0256(5) 0.7947(3) 0.075(2) Uani 1 d . .
H95 H 0.9306(52) -0.0858(45) 0.7824(32) 0.091(22) Uiso 1 d . .
C96 C 0.8918(4) -0.0119(4) 0.8509(3) 0.0561(14) Uani 1 d . .
H96 H 0.8540(40) -0.0582(33) 0.8708(24) 0.045(15) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
Cl1 Sn Cl3 94.25(6) . . ?
Cl1 Sn Cl2 94.16(5) . . ?
Cl3 Sn Cl2 94.92(5) . . ?
Cl1 Sn S3 98.00(5) . . ?
Cl3 Sn S3 165.74(5) . . ?
Cl2 Sn S3 91.45(5) . . ?
Cl1 Sn S1 167.61(4) . . ?
Cl3 Sn S1 91.40(5) . . ?
Cl2 Sn S1 96.33(5) . . ?
S3 Sn S1 75.20(4) . . ?
Cl1 Sn S2 93.97(5) . . ?
Cl3 Sn S2 96.30(4) . . ?
Cl2 Sn S2 165.61(5) . . ?
S3 Sn S2 75.67(4) . . ?
S1 Sn S2 74.43(3) . . ?
O Mo1 O1 82.90(12) . . ?
O Mo1 S1 107.00(9) . . ?
O1 Mo1 S1 87.84(9) . . ?
O Mo1 S2 105.18(9) . . ?
O1 Mo1 S2 171.78(10) . . ?
S1 Mo1 S2 88.29(4) . . ?
O Mo1 S12 87.87(9) . . ?
O1 Mo1 S12 81.58(9) . . ?
S1 Mo1 S12 160.59(5) . . ?
S2 Mo1 S12 100.01(4) . . ?
O Mo1 Mo2 50.58(8) . . ?
O1 Mo1 Mo2 85.08(9) . . ?
S1 Mo1 Mo2 56.54(3) . . ?
S2 Mo1 Mo2 98.80(3) . . ?
S12 Mo1 Mo2 137.68(4) . . ?
O Mo1 S11 161.02(9) . . ?
O1 Mo1 S11 83.54(10) . . ?
S1 Mo1 S11 85.66(4) . . ?
S2 Mo1 S11 88.94(5) . . ?
S12 Mo1 S11 77.05(5) . . ?
Mo2 Mo1 S11 140.85(3) . . ?
O Mo1 Mo3 49.54(8) . . ?
O1 Mo1 Mo3 131.85(10) . . ?
S1 Mo1 Mo3 98.16(3) . . ?
S2 Mo1 Mo3 55.98(3) . . ?
S12 Mo1 Mo3 101.02(3) . . ?
Mo2 Mo1 Mo3 60.621(15) . . ?
S11 Mo1 Mo3 144.35(4) . . ?
O Mo2 O2 82.07(12) . . ?
O Mo2 S1 107.20(9) . . ?
O2 Mo2 S1 90.26(10) . . ?
O Mo2 S3 105.05(9) . . ?
O2 Mo2 S3 172.84(9) . . ?
S1 Mo2 S3 88.34(4) . . ?
O Mo2 S22 89.33(9) . . ?
O2 Mo2 S22 84.25(10) . . ?
S1 Mo2 S22 161.73(5) . . ?
S3 Mo2 S22 94.94(5) . . ?
O Mo2 Mo1 50.55(9) . . ?
O2 Mo2 Mo1 86.31(9) . . ?
S1 Mo2 Mo1 56.77(3) . . ?
S3 Mo2 Mo1 98.77(3) . . ?
S22 Mo2 Mo1 139.71(4) . . ?
O Mo2 S21 159.93(9) . . ?
O2 Mo2 S21 81.59(9) . . ?
S1 Mo2 S21 84.47(4) . . ?
S3 Mo2 S21 91.28(5) . . ?
S22 Mo2 S21 77.50(5) . . ?
Mo1 Mo2 S21 139.31(4) . . ?
O Mo2 Mo3 49.50(8) . . ?
O2 Mo2 Mo3 131.25(9) . . ?
S1 Mo2 Mo3 98.26(3) . . ?
S3 Mo2 Mo3 55.91(3) . . ?
S22 Mo2 Mo3 98.45(4) . . ?
Mo1 Mo2 Mo3 60.53(2) . . ?
S21 Mo2 Mo3 146.78(4) . . ?
O Mo3 N1 84.21(12) . . ?
O Mo3 S3 105.64(9) . . ?
N1 Mo3 S3 169.58(10) . . ?
O Mo3 S2 105.67(9) . . ?
N1 Mo3 S2 91.38(10) . . ?
S3 Mo3 S2 89.22(4) . . ?
O Mo3 S32 88.30(9) . . ?
N1 Mo3 S32 80.82(11) . . ?
S3 Mo3 S32 95.84(5) . . ?
S2 Mo3 S32 163.31(5) . . ?
O Mo3 S31 162.01(9) . . ?
N1 Mo3 S31 83.32(10) . . ?
S3 Mo3 S31 86.31(4) . . ?
S2 Mo3 S31 87.56(4) . . ?
S32 Mo3 S31 76.95(5) . . ?
O Mo3 Mo1 49.76(9) . . ?
N1 Mo3 Mo1 91.19(10) . . ?
S3 Mo3 Mo1 97.78(3) . . ?
S2 Mo3 Mo1 56.25(3) . . ?
S32 Mo3 Mo1 138.00(4) . . ?
S31 Mo3 Mo1 143.34(4) . . ?
O Mo3 Mo2 49.75(8) . . ?
N1 Mo3 Mo2 133.85(9) . . ?
S3 Mo3 Mo2 56.26(3) . . ?
S2 Mo3 Mo2 97.69(3) . . ?
S32 Mo3 Mo2 98.34(4) . . ?
S31 Mo3 Mo2 141.93(4) . . ?
Mo1 Mo3 Mo2 58.849(15) . . ?
Mo2 S1 Mo1 66.69(3) . . ?
Mo2 S1 Sn 97.60(4) . . ?
Mo1 S1 Sn 98.48(4) . . ?
Mo3 S2 Mo1 67.77(3) . . ?
Mo3 S2 Sn 96.73(4) . . ?
Mo1 S2 Sn 98.03(4) . . ?
Mo3 S3 Mo2 67.84(3) . . ?
Mo3 S3 Sn 98.14(4) . . ?
Mo2 S3 Sn 98.36(4) . . ?
P1 S11 Mo1 87.62(7) . . ?
P1 S12 Mo1 87.98(6) . . ?
P2 S21 Mo2 86.11(7) . . ?
P2 S22 Mo2 86.51(7) . . ?
P3 S31 Mo3 87.19(6) . . ?
P3 S32 Mo3 87.43(7) . . ?
O12 P1 O11 95.3(2) . . ?
O12 P1 S11 113.7(2) . . ?
O11 P1 S11 114.4(2) . . ?
O12 P1 S12 113.4(2) . . ?
O11 P1 S12 112.8(2) . . ?
S11 P1 S12 107.17(8) . . ?
O22 P2 O21 97.0(4) . . ?
O22 P2 S22 111.7(3) . . ?
O21 P2 S22 111.0(2) . . ?
O22 P2 S21 112.9(2) . . ?
O21 P2 S21 114.9(3) . . ?
S22 P2 S21 108.91(9) . . ?
O31 P3 O32 94.3(3) . . ?
O31 P3 S31 114.4(2) . . ?
O32 P3 S31 113.1(2) . . ?
O31 P3 S32 114.9(3) . . ?
O32 P3 S32 111.4(2) . . ?
S31 P3 S32 108.36(8) . . ?
Mo3 O Mo1 80.69(10) . . ?
Mo3 O Mo2 80.76(10) . . ?
Mo1 O Mo2 78.87(10) . . ?
C1 O1 Mo1 122.0(3) . . ?
C1 O2 Mo2 121.0(3) . . ?
C11 O11 P1 121.4(4) . . ?
C13 O12 P1 121.3(4) . . ?
C21 O21 P2 126.7(8) . . ?
C23 O22 P2 136.2(6) . . ?
C31 O31 P3 126.5(5) . . ?
C33 O32 P3 122.2(5) . . ?
C7 N1 C3 115.9(5) . . ?
C7 N1 Mo3 121.1(4) . . ?
C3 N1 Mo3 123.0(3) . . ?
O2 C1 O1 125.4(4) . . ?
O2 C1 C2 118.2(5) . . ?
O1 C1 C2 116.3(5) . . ?
C4 C3 N1 122.8(5) . . ?
C5 C4 C3 120.4(7) . . ?
C4 C5 C6 120.1(7) . . ?
C7 C6 C5 115.9(7) . . ?
N1 C7 C6 124.8(7) . . ?
C12 C11 O11 113.1(8) . . ?
C14 C13 O12 110.8(6) . . ?
C22 C21 O21 112.9(20) . . ?
C24 C23 O22 144.7(14) . . ?
O31 C31 C32 109.3(7) . . ?
O32 C33 C34 112.6(10) . . ?
N P4 C61 115.2(2) . . ?
N P4 C51 107.6(2) . . ?
C61 P4 C51 109.9(3) . . ?
N P4 C41 111.5(2) . . ?
C61 P4 C41 106.8(2) . . ?
C51 P4 C41 105.5(2) . . ?
N P5 C81 109.8(2) . . ?
N P5 C91 114.5(2) . . ?
C81 P5 C91 107.4(2) . . ?
N P5 C71 110.1(2) . . ?
C81 P5 C71 105.7(2) . . ?
C91 P5 C71 109.0(2) . . ?
P5 N P4 142.8(3) . . ?
C42 C41 C46 118.1(5) . . ?
C42 C41 P4 119.7(4) . . ?
C46 C41 P4 122.2(4) . . ?
C41 C42 C43 121.3(6) . . ?
C44 C43 C42 119.4(6) . . ?
C45 C44 C43 120.3(6) . . ?
C44 C45 C46 120.6(6) . . ?
C41 C46 C45 120.3(6) . . ?
C56 C51 C52 118.5(6) . . ?
C56 C51 P4 122.7(5) . . ?
C52 C51 P4 118.6(4) . . ?
C53 C52 C51 120.5(8) . . ?
C54 C53 C52 120.1(9) . . ?
C55 C54 C53 120.8(8) . . ?
C54 C55 C56 120.4(9) . . ?
C51 C56 C55 119.7(9) . . ?
C66 C61 C62 118.5(6) . . ?
C66 C61 P4 119.8(4) . . ?
C62 C61 P4 121.4(5) . . ?
C63 C62 C61 119.9(7) . . ?
C64 C63 C62 119.7(7) . . ?
C63 C64 C65 122.5(7) . . ?
C64 C65 C66 117.4(7) . . ?
C65 C66 C61 122.0(6) . . ?
C72 C71 C76 118.8(5) . . ?
C72 C71 P5 119.7(4) . . ?
C76 C71 P5 121.2(4) . . ?
C71 C72 C73 120.3(6) . . ?
C74 C73 C72 119.9(7) . . ?
C73 C74 C75 120.9(7) . . ?
C74 C75 C76 119.5(7) . . ?
C75 C76 C71 120.6(6) . . ?
C82 C81 C86 119.4(5) . . ?
C82 C81 P5 120.5(4) . . ?
C86 C81 P5 119.6(4) . . ?
C81 C82 C83 119.9(5) . . ?
C84 C83 C82 120.1(5) . . ?
C83 C84 C85 120.5(6) . . ?
C84 C85 C86 120.3(6) . . ?
C85 C86 C81 119.8(5) . . ?
C96 C91 C92 119.4(5) . . ?
C96 C91 P5 122.7(4) . . ?
C92 C91 P5 117.8(4) . . ?
C91 C92 C93 118.9(6) . . ?
C94 C93 C92 120.5(7) . . ?
C95 C94 C93 121.0(6) . . ?
C94 C95 C96 119.6(7) . . ?
C91 C96 C95 120.6(6) . . ?
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
Sn Cl1 2.4160(14) . ?
Sn Cl3 2.4202(13) . ?
Sn Cl2 2.4260(13) . ?
Sn S3 2.6484(12) . ?
Sn S1 2.6892(12) . ?
Sn S2 2.6988(12) . ?
Mo1 O 2.018(3) . ?
Mo1 O1 2.185(3) . ?
Mo1 S1 2.3358(12) . ?
Mo1 S2 2.3434(12) . ?
Mo1 S12 2.5568(13) . ?
Mo1 Mo2 2.5644(6) . ?
Mo1 S11 2.5741(14) . ?
Mo1 Mo3 2.6088(5) . ?
Mo2 O 2.019(3) . ?
Mo2 O2 2.182(3) . ?
Mo2 S1 2.3296(12) . ?
Mo2 S3 2.3445(12) . ?
Mo2 S22 2.5616(15) . ?
Mo2 S21 2.5713(14) . ?
Mo2 Mo3 2.6111(5) . ?
Mo3 O 2.012(3) . ?
Mo3 N1 2.275(4) . ?
Mo3 S3 2.3348(12) . ?
Mo3 S2 2.3357(12) . ?
Mo3 S32 2.5809(14) . ?
Mo3 S31 2.5906(13) . ?
S11 P1 1.983(2) . ?
S12 P1 1.989(2) . ?
S21 P2 1.977(2) . ?
S22 P2 1.971(2) . ?
S31 P3 1.983(2) . ?
S32 P3 1.985(2) . ?
P1 O12 1.567(4) . ?
P1 O11 1.577(4) . ?
P2 O22 1.534(5) . ?
P2 O21 1.576(6) . ?
P3 O31 1.552(5) . ?
P3 O32 1.582(5) . ?
O1 C1 1.263(6) . ?
O2 C1 1.255(6) . ?
O11 C11 1.431(8) . ?
O12 C13 1.440(7) . ?
O21 C21 1.38(2) . ?
O22 C23 1.248(11) . ?
O31 C31 1.346(9) . ?
O32 C33 1.380(11) . ?
N1 C7 1.325(7) . ?
N1 C3 1.361(6) . ?
C1 C2 1.507(7) . ?
C3 C4 1.349(8) . ?
C4 C5 1.295(9) . ?
C5 C6 1.429(11) . ?
C6 C7 1.355(9) . ?
C11 C12 1.334(11) . ?
C13 C14 1.418(10) . ?
C21 C22 1.38(2) . ?
C23 C24 1.240(12) . ?
C31 C32 1.485(10) . ?
C33 C34 1.454(11) . ?
P4 N 1.579(4) . ?
P4 C61 1.795(5) . ?
P4 C51 1.802(5) . ?
P4 C41 1.806(5) . ?
P5 N 1.577(4) . ?
P5 C81 1.795(4) . ?
P5 C91 1.795(5) . ?
P5 C71 1.803(5) . ?
C41 C42 1.372(7) . ?
C41 C46 1.379(7) . ?
C42 C43 1.380(8) . ?
C43 C44 1.368(8) . ?
C44 C45 1.344(9) . ?
C45 C46 1.385(8) . ?
C51 C56 1.372(8) . ?
C51 C52 1.390(8) . ?
C52 C53 1.379(9) . ?
C53 C54 1.349(13) . ?
C54 C55 1.342(14) . ?
C55 C56 1.403(12) . ?
C61 C66 1.386(8) . ?
C61 C62 1.389(8) . ?
C62 C63 1.385(10) . ?
C63 C64 1.359(11) . ?
C64 C65 1.374(10) . ?
C65 C66 1.384(8) . ?
C71 C72 1.383(7) . ?
C71 C76 1.389(7) . ?
C72 C73 1.383(9) . ?
C73 C74 1.365(10) . ?
C74 C75 1.372(10) . ?
C75 C76 1.379(8) . ?
C81 C82 1.387(7) . ?
C81 C86 1.390(7) . ?
C82 C83 1.388(7) . ?
C83 C84 1.365(8) . ?
C84 C85 1.374(8) . ?
C85 C86 1.383(7) . ?
C91 C96 1.378(7) . ?
C91 C92 1.388(7) . ?
C92 C93 1.390(8) . ?
C93 C94 1.361(10) . ?
C94 C95 1.353(10) . ?
C95 C96 1.379(8) . ?
