#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:29:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180103 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/01/7100149.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_7100149
loop_
_publ_author_name
'P. Lei'
'T.D. McGrath'
'F.G.A. Stone'
_publ_section_title
;
The bis-molybdenum(0) trianion [1,3,6-{Mo(CO)₃}-3,6-(μ-H)₂-1,1,1-
(CO)₃-2-Ph-closo-1,2-MoCB₉H₇]³⁻ and its use as a scaffold
in the assembly of heteropolymetallic complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b505841d
_journal_year                    2005
_chemical_formula_moiety         'C39 H38 B9 Mn Mo O6 P2 Pt, 1.125(C H2 Cl2)'
_chemical_formula_sum            'C40.125 H40.25 B9 Cl2.25 Mn Mo O6 P2 Pt'
_chemical_formula_weight         1203.44
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.6520(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   56.424(3)
_cell_length_b                   11.4786(5)
_cell_length_c                   38.7221(17)
_cell_measurement_temperature    110(2)
_cell_volume                     19309.1(15)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    1.656
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.088534(10) 0.18463(4) 0.449314(13) 0.01910(10) Uani 1 1 d . . .
C2 C 0.09557(12) 0.3386(5) 0.48975(17) 0.0243(12) Uani 1 1 d . . .
B3 B 0.03743(13) 0.1347(5) 0.40623(18) 0.0195(12) Uani 1 1 d . . .
H3 H 0.0272(11) 0.089(5) 0.3756(17) 0.023 Uiso 1 1 d . . .
B4 B 0.08031(14) 0.2461(6) 0.50208(19) 0.0245(13) Uani 1 1 d . . .
H4 H 0.0954 0.2105 0.5371 0.029 Uiso 1 1 calc R . .
B5 B 0.06990(14) 0.3831(6) 0.43906(19) 0.0227(13) Uani 1 1 d . . .
H5 H 0.0764 0.4520 0.4260 0.027 Uiso 1 1 calc R . .
B6 B 0.03976(14) 0.2822(5) 0.39888(19) 0.0226(13) Uani 1 1 d . . .
H6 H 0.0253(12) 0.296(5) 0.3618(18) 0.027 Uiso 1 1 d . . .
B7 B 0.04801(13) 0.1427(5) 0.46008(18) 0.0195(12) Uani 1 1 d . . .
H7 H 0.0467(12) 0.069(5) 0.4816(17) 0.023 Uiso 1 1 d . . .
B8 B 0.06618(14) 0.3949(6) 0.4833(2) 0.0259(14) Uani 1 1 d . . .
H8 H 0.0687 0.4727 0.5029 0.031 Uiso 1 1 calc R . .
B9 B 0.01732(13) 0.2344(5) 0.41462(19) 0.0225(13) Uani 1 1 d . . .
H9 H -0.0081 0.2223 0.3941 0.027 Uiso 1 1 calc R . .
B10 B 0.03995(14) 0.2847(5) 0.4702(2) 0.0218(12) Uani 1 1 d . . .
H10 H 0.0291 0.2912 0.4863 0.026 Uiso 1 1 calc R . .
B11 B 0.03240(15) 0.3773(6) 0.42660(19) 0.0247(13) Uani 1 1 d . . .
H11 H 0.0157 0.4513 0.4094 0.030 Uiso 1 1 calc R . .
C3 C 0.12649(12) 0.3964(5) 0.52350(17) 0.0244(12) Uani 1 1 d . . .
C4 C 0.14322(13) 0.3825(5) 0.56976(18) 0.0321(13) Uani 1 1 d . . .
H4P H 0.1354 0.3337 0.5802 0.039 Uiso 1 1 calc R . .
C5 C 0.17128(14) 0.4398(6) 0.6006(2) 0.0383(15) Uani 1 1 d . . .
H5P H 0.1823 0.4300 0.6318 0.046 Uiso 1 1 calc R . .
C6 C 0.18311(13) 0.5100(5) 0.5863(2) 0.0375(15) Uani 1 1 d . . .
H6P H 0.2022 0.5486 0.6074 0.045 Uiso 1 1 calc R . .
C7 C 0.16709(13) 0.5244(5) 0.5406(2) 0.0334(13) Uani 1 1 d . . .
H7P H 0.1751 0.5739 0.5305 0.040 Uiso 1 1 calc R . .
C8 C 0.13958(13) 0.4669(5) 0.50992(19) 0.0265(12) Uani 1 1 d . . .
H8P H 0.1292 0.4752 0.4788 0.032 Uiso 1 1 calc R . .
C101 C 0.12798(12) 0.1320(5) 0.51069(18) 0.0274(12) Uani 1 1 d . . .
O101 O 0.14923(9) 0.1053(4) 0.54547(13) 0.0405(11) Uani 1 1 d . . .
C102 C 0.11465(14) 0.2577(5) 0.43542(19) 0.0320(13) Uani 1 1 d . . .
O102 O 0.13034(10) 0.2948(4) 0.42894(15) 0.0440(11) Uani 1 1 d . . .
C103 C 0.09587(12) 0.0431(5) 0.42404(16) 0.0239(12) Uani 1 1 d . . .
O103 O 0.10483(9) -0.0223(3) 0.41243(12) 0.0281(9) Uani 1 1 d . . .
Mn1 Mn 0.036089(18) 0.17731(7) 0.34911(2) 0.02339(18) Uani 1 1 d . . .
C201 C 0.05482(14) 0.2723(6) 0.33553(18) 0.0319(14) Uani 1 1 d . . .
O201 O 0.06633(11) 0.3358(4) 0.32771(15) 0.0503(13) Uani 1 1 d . . .
C202 C -0.00088(13) 0.1847(5) 0.29466(18) 0.0283(12) Uani 1 1 d . . .
O202 O -0.02472(9) 0.1886(4) 0.25913(12) 0.0366(10) Uani 1 1 d . . .
C203 C 0.04385(12) 0.0513(5) 0.32925(17) 0.0246(12) Uani 1 1 d . . .
O203 O 0.04763(9) -0.0255(4) 0.31433(13) 0.0341(10) Uani 1 1 d . . .
Pt1 Pt 0.064589(4) -0.026338(18) 0.445601(6) 0.01748(5) Uani 1 1 d . . .
P1 P 0.09660(3) -0.17886(12) 0.48397(4) 0.0186(3) Uani 1 1 d . . .
P2 P 0.02668(3) -0.15557(12) 0.42455(4) 0.0195(3) Uani 1 1 d . . .
C15 C 0.04499(12) -0.2842(5) 0.46074(18) 0.0261(12) Uani 1 1 d . . .
H15A H 0.0514 -0.2677 0.4908 0.031 Uiso 1 1 calc R . .
H15B H 0.0305 -0.3508 0.4475 0.031 Uiso 1 1 calc R . .
C16 C 0.07294(11) -0.3120(5) 0.46434(17) 0.0242(12) Uani 1 1 d . . .
H16A H 0.0663 -0.3358 0.4347 0.029 Uiso 1 1 calc R . .
H16B H 0.0850 -0.3764 0.4858 0.029 Uiso 1 1 calc R . .
C21 C 0.11494(11) -0.1747(5) 0.54357(16) 0.0221(11) Uani 1 1 d . . .
C22 C 0.13189(13) -0.2706(5) 0.57014(18) 0.0291(13) Uani 1 1 d . . .
H22A H 0.1343 -0.3357 0.5575 0.035 Uiso 1 1 calc R . .
C23 C 0.14538(14) -0.2714(6) 0.61552(19) 0.0363(14) Uani 1 1 d . . .
H23A H 0.1571 -0.3368 0.6337 0.044 Uiso 1 1 calc R . .
C24 C 0.14172(13) -0.1783(6) 0.63382(18) 0.0367(15) Uani 1 1 d . . .
H24A H 0.1508 -0.1793 0.6646 0.044 Uiso 1 1 calc R . .
C25 C 0.12474(13) -0.0826(6) 0.60732(19) 0.0342(14) Uani 1 1 d . . .
H25A H 0.1222 -0.0180 0.6201 0.041 Uiso 1 1 calc R . .
C26 C 0.11129(12) -0.0803(5) 0.56209(17) 0.0272(12) Uani 1 1 d . . .
H26A H 0.0997 -0.0145 0.5441 0.033 Uiso 1 1 calc R . .
C31 C 0.12710(11) -0.2096(5) 0.48207(16) 0.0209(11) Uani 1 1 d . . .
C32 C 0.12134(12) -0.2719(5) 0.44611(17) 0.0264(12) Uani 1 1 d . . .
H32A H 0.1014 -0.3028 0.4232 0.032 Uiso 1 1 calc R . .
C33 C 0.14493(13) -0.2881(6) 0.44424(19) 0.0337(14) Uani 1 1 d . . .
H33A H 0.1412 -0.3312 0.4202 0.040 Uiso 1 1 calc R . .
C34 C 0.17402(14) -0.2415(6) 0.4774(2) 0.0358(14) Uani 1 1 d . . .
H34A H 0.1900 -0.2531 0.4759 0.043 Uiso 1 1 calc R . .
C35 C 0.17966(13) -0.1789(6) 0.51220(19) 0.0340(14) Uani 1 1 d . . .
H35A H 0.1995 -0.1467 0.5346 0.041 Uiso 1 1 calc R . .
C36 C 0.15659(12) -0.1630(5) 0.51459(17) 0.0269(12) Uani 1 1 d . . .
H36A H 0.1607 -0.1194 0.5388 0.032 Uiso 1 1 calc R . .
C41 C 0.00644(12) -0.2151(5) 0.36866(17) 0.0268(12) Uani 1 1 d . . .
C42 C -0.02097(13) -0.2768(6) 0.34741(19) 0.0338(14) Uani 1 1 d . . .
H42A H -0.0297 -0.2847 0.3616 0.041 Uiso 1 1 calc R . .
C43 C -0.03536(16) -0.3263(7) 0.3059(2) 0.053(2) Uani 1 1 d . . .
H43A H -0.0542 -0.3668 0.2914 0.063 Uiso 1 1 calc R . .
C44 C -0.02245(18) -0.3172(8) 0.2854(2) 0.066(2) Uani 1 1 d . . .
H44A H -0.0325 -0.3517 0.2568 0.079 Uiso 1 1 calc R . .
C45 C 0.00521(17) -0.2579(8) 0.3064(2) 0.061(2) Uani 1 1 d . . .
H45A H 0.0144 -0.2529 0.2927 0.073 Uiso 1 1 calc R . .
C46 C 0.01926(15) -0.2060(6) 0.3481(2) 0.0439(17) Uani 1 1 d . . .
H46A H 0.0379 -0.1638 0.3624 0.053 Uiso 1 1 calc R . .
C51 C -0.00298(11) -0.1051(5) 0.42627(16) 0.0210(11) Uani 1 1 d . . .
C52 C -0.02464(12) -0.0255(5) 0.39390(19) 0.0295(13) Uani 1 1 d . . .
H52A H -0.0247 -0.0040 0.3701 0.035 Uiso 1 1 calc R . .
C53 C -0.04615(13) 0.0223(6) 0.3965(2) 0.0370(14) Uani 1 1 d . . .
H53A H -0.0611 0.0759 0.3743 0.044 Uiso 1 1 calc R . .
C54 C -0.04593(14) -0.0077(5) 0.4312(2) 0.0362(15) Uani 1 1 d . . .
H54A H -0.0601 0.0274 0.4335 0.043 Uiso 1 1 calc R . .
C55 C -0.02497(13) -0.0893(5) 0.46273(19) 0.0324(14) Uani 1 1 d . . .
H55A H -0.0254 -0.1119 0.4860 0.039 Uiso 1 1 calc R . .
C56 C -0.00339(13) -0.1381(5) 0.46059(18) 0.0281(12) Uani 1 1 d . . .
H56A H 0.0110 -0.1936 0.4824 0.034 Uiso 1 1 calc R . .
Mo2 Mo 0.179516(10) 0.04649(4) 0.845690(14) 0.01999(10) Uani 1 1 d . . .
C12 C 0.20278(12) -0.1052(5) 0.84290(16) 0.0228(11) Uani 1 1 d . . .
B103 B 0.13934(14) 0.0983(6) 0.77366(18) 0.0233(13) Uani 1 1 d . . .
H103 H 0.1186(12) 0.145(5) 0.7660(17) 0.028 Uiso 1 1 d . . .
B104 B 0.20350(15) -0.0084(5) 0.81282(19) 0.0236(13) Uani 1 1 d . . .
H104 H 0.2266 0.0278 0.8271 0.028 Uiso 1 1 calc R . .
B105 B 0.16788(14) -0.1520(6) 0.8149(2) 0.0240(13) Uani 1 1 d . . .
H105 H 0.1635 -0.2247 0.8295 0.029 Uiso 1 1 calc R . .
B106 B 0.13703(14) -0.0500(6) 0.7785(2) 0.0254(14) Uani 1 1 d . . .
H106 H 0.1165(13) -0.066(5) 0.7741(18) 0.030 Uiso 1 1 d . . .
B107 B 0.17075(15) 0.0961(6) 0.77330(19) 0.0270(14) Uani 1 1 d . . .
H107 H 0.1780(12) 0.169(5) 0.7631(18) 0.032 Uiso 1 1 d . . .
B108 B 0.18914(15) -0.1550(6) 0.7934(2) 0.0267(14) Uani 1 1 d . . .
H108 H 0.2002 -0.2304 0.7902 0.032 Uiso 1 1 calc R . .
B109 B 0.13758(15) 0.0048(6) 0.73478(19) 0.0262(14) Uani 1 1 d . . .
H109 H 0.1187 0.0197 0.6980 0.031 Uiso 1 1 calc R . .
B110 B 0.17332(15) -0.0421(6) 0.7537(2) 0.0274(14) Uani 1 1 d . . .
H110 H 0.1777 -0.0440 0.7294 0.033 Uiso 1 1 calc R . .
B111 B 0.14877(15) -0.1389(6) 0.7551(2) 0.0284(14) Uani 1 1 d . . .
H111 H 0.1342 -0.2117 0.7313 0.034 Uiso 1 1 calc R . .
C3A C 0.23074(13) -0.1643(5) 0.88445(18) 0.0264(12) Uani 1 1 d . . .
C4A C 0.22865(13) -0.2250(5) 0.91395(18) 0.0276(12) Uani 1 1 d . . .
H4Q H 0.2094 -0.2295 0.9075 0.033 Uiso 1 1 calc R . .
C5A C 0.25418(14) -0.2785(5) 0.95234(19) 0.0335(14) Uani 1 1 d . . .
H5Q H 0.2523 -0.3196 0.9717 0.040 Uiso 1 1 calc R . .
C6A C 0.28278(15) -0.2716(5) 0.9624(2) 0.0392(15) Uani 1 1 d . . .
H6Q H 0.3005 -0.3057 0.9891 0.047 Uiso 1 1 calc R . .
C7A C 0.28499(14) -0.2146(6) 0.9331(2) 0.0396(15) Uani 1 1 d . . .
H7Q H 0.3042 -0.2112 0.9394 0.048 Uiso 1 1 calc R . .
C8A C 0.25917(13) -0.1621(5) 0.8943(2) 0.0348(14) Uani 1 1 d . . .
H8Q H 0.2610 -0.1242 0.8743 0.042 Uiso 1 1 calc R . .
C301 C 0.18046(13) -0.0241(5) 0.89505(18) 0.0299(13) Uani 1 1 d . . .
O301 O 0.18080(10) -0.0601(4) 0.92298(13) 0.0392(10) Uani 1 1 d . . .
C302 C 0.22436(13) 0.0998(5) 0.89273(17) 0.0242(12) Uani 1 1 d . . .
O302 O 0.24936(9) 0.1296(4) 0.91770(12) 0.0325(9) Uani 1 1 d . . .
C303 C 0.16938(12) 0.1882(5) 0.86634(16) 0.0242(12) Uani 1 1 d . . .
O303 O 0.16615(9) 0.2521(3) 0.88680(12) 0.0283(9) Uani 1 1 d . . .
Mn2 Mn 0.109598(18) 0.04507(8) 0.78999(3) 0.02633(19) Uani 1 1 d . . .
C401 C 0.10873(13) -0.0534(5) 0.82541(19) 0.0300(13) Uani 1 1 d . . .
O401 O 0.10796(10) -0.1178(4) 0.84751(15) 0.0432(11) Uani 1 1 d . . .
C402 C 0.06860(14) 0.0315(6) 0.7436(2) 0.0348(14) Uani 1 1 d . . .
O402 O 0.04320(10) 0.0213(5) 0.71434(15) 0.0516(13) Uani 1 1 d . . .
C403 C 0.10221(12) 0.1677(6) 0.81182(18) 0.0300(13) Uani 1 1 d . . .
O403 O 0.09626(10) 0.2405(4) 0.82537(15) 0.0440(11) Uani 1 1 d . . .
Pt2 Pt 0.168112(4) 0.261704(18) 0.807789(6) 0.01890(6) Uani 1 1 d . . .
P3 P 0.20063(3) 0.41053(12) 0.85168(4) 0.0200(3) Uani 1 1 d . . .
P4 P 0.14293(3) 0.40217(13) 0.75333(4) 0.0216(3) Uani 1 1 d . . .
C115 C 0.17046(12) 0.5211(5) 0.77094(17) 0.0259(12) Uani 1 1 d . . .
H11B H 0.1862 0.4967 0.7686 0.031 Uiso 1 1 calc R . .
H11C H 0.1597 0.5908 0.7520 0.031 Uiso 1 1 calc R . .
C116 C 0.18530(12) 0.5469(5) 0.81990(17) 0.0261(12) Uani 1 1 d . . .
H11D H 0.1698 0.5799 0.8215 0.031 Uiso 1 1 calc R . .
H11E H 0.2021 0.6044 0.8327 0.031 Uiso 1 1 calc R . .
C121 C 0.23686(11) 0.4002(5) 0.86156(16) 0.0233(12) Uani 1 1 d . . .
C122 C 0.24303(12) 0.3071(5) 0.84560(17) 0.0283(12) Uani 1 1 d . . .
H12A H 0.2295 0.2419 0.8323 0.034 Uiso 1 1 calc R . .
C123 C 0.26924(14) 0.3101(6) 0.84928(19) 0.0353(14) Uani 1 1 d . . .
H12B H 0.2736 0.2460 0.8386 0.042 Uiso 1 1 calc R . .
C124 C 0.28871(13) 0.4029(6) 0.86782(19) 0.0372(15) Uani 1 1 d . . .
H12C H 0.3063 0.4037 0.8696 0.045 Uiso 1 1 calc R . .
C125 C 0.28291(13) 0.4965(6) 0.88414(19) 0.0359(15) Uani 1 1 d . . .
H12D H 0.2966 0.5612 0.8973 0.043 Uiso 1 1 calc R . .
C126 C 0.25684(12) 0.4953(5) 0.88114(18) 0.0296(13) Uani 1 1 d . . .
H12E H 0.2528 0.5589 0.8924 0.035 Uiso 1 1 calc R . .
C131 C 0.20991(11) 0.4445(5) 0.90495(16) 0.0224(11) Uani 1 1 d . . .
C132 C 0.23621(12) 0.3989(5) 0.94505(17) 0.0259(12) Uani 1 1 d . . .
H13A H 0.2500 0.3518 0.9450 0.031 Uiso 1 1 calc R . .
C133 C 0.24218(14) 0.4229(5) 0.98537(18) 0.0329(14) Uani 1 1 d . . .
H13B H 0.2600 0.3913 1.0126 0.039 Uiso 1 1 calc R . .
C134 C 0.22243(15) 0.4917(5) 0.98601(19) 0.0336(14) Uani 1 1 d . . .
H13C H 0.2270 0.5089 1.0137 0.040 Uiso 1 1 calc R . .
C135 C 0.19592(14) 0.5359(5) 0.94616(19) 0.0329(13) Uani 1 1 d . . .
H13D H 0.1822 0.5828 0.9465 0.039 Uiso 1 1 calc R . .
C136 C 0.18956(13) 0.5113(5) 0.90588(18) 0.0290(13) Uani 1 1 d . . .
H13E H 0.1712 0.5401 0.8786 0.035 Uiso 1 1 calc R . .
C141 C 0.11374(12) 0.4768(5) 0.75198(17) 0.0256(12) Uani 1 1 d . . .
C142 C 0.09455(14) 0.5606(6) 0.71848(19) 0.0374(15) Uani 1 1 d . . .
H14A H 0.0955 0.5735 0.6952 0.045 Uiso 1 1 calc R . .
C143 C 0.07442(16) 0.6237(7) 0.7197(2) 0.0512(19) Uani 1 1 d . . .
H14B H 0.0612 0.6792 0.6969 0.061 Uiso 1 1 calc R . .
C144 C 0.07337(16) 0.6066(7) 0.7541(2) 0.0499(19) Uani 1 1 d . . .
H14C H 0.0597 0.6519 0.7551 0.060 Uiso 1 1 calc R . .
C145 C 0.09187(14) 0.5252(6) 0.78693(19) 0.0371(15) Uani 1 1 d . . .
H14D H 0.0908 0.5135 0.8102 0.045 Uiso 1 1 calc R . .
C146 C 0.11223(12) 0.4598(5) 0.78601(17) 0.0284(13) Uani 1 1 d . . .
H14E H 0.1251 0.4035 0.8087 0.034 Uiso 1 1 calc R . .
C151 C 0.12385(12) 0.3732(5) 0.69484(16) 0.0261(12) Uani 1 1 d . . .
C152 C 0.10109(14) 0.2889(6) 0.67335(18) 0.0341(14) Uani 1 1 d . . .
H15C H 0.0974 0.2437 0.6901 0.041 Uiso 1 1 calc R . .
C153 C 0.08354(15) 0.2694(6) 0.6276(2) 0.0443(17) Uani 1 1 d . . .
H15D H 0.0683 0.2100 0.6132 0.053 Uiso 1 1 calc R . .
C154 C 0.08863(16) 0.3388(6) 0.6031(2) 0.0447(17) Uani 1 1 d . . .
H15E H 0.0767 0.3271 0.5718 0.054 Uiso 1 1 calc R . .
C155 C 0.11107(15) 0.4243(7) 0.6246(2) 0.0430(16) Uani 1 1 d . . .
H15F H 0.1145 0.4708 0.6078 0.052 Uiso 1 1 calc R . .
C156 C 0.12861(14) 0.4427(6) 0.67028(19) 0.0339(14) Uani 1 1 d . . .
H15G H 0.1438 0.5024 0.6847 0.041 Uiso 1 1 calc R . .
Cl2S Cl 0.07077(17) -0.3032(9) 0.5849(3) 0.0718(19) Uani 0.535(7) 1 d PDU A 1
Cl1S Cl 0.02458(13) -0.4508(5) 0.52794(17) 0.091(2) Uani 0.535(7) 1 d PD . 1
C1S C 0.0425(4) -0.387(2) 0.5806(6) 0.074(6) Uani 0.535(7) 1 d PDU A 1
H1SA H 0.0519 -0.4464 0.6046 0.089 Uiso 0.535(7) 1 calc PR A 1
H1SB H 0.0282 -0.3379 0.5806 0.089 Uiso 0.535(7) 1 calc PR A 1
Cl2A Cl 0.03824(12) -0.4737(6) 0.5959(2) 0.086(2) Uani 0.465(7) 1 d PD A 2
Cl1A Cl 0.0723(3) -0.3079(13) 0.6025(6) 0.135(6) Uani 0.465(7) 1 d PDU A 2
C1SA C 0.0393(8) -0.385(3) 0.5596(7) 0.172(17) Uani 0.465(7) 1 d PDU A 2
H1SC H 0.0423 -0.4299 0.5408 0.207 Uiso 0.465(7) 1 calc PR A 2
H1SD H 0.0210 -0.3338 0.5404 0.207 Uiso 0.465(7) 1 calc PR A 2
Cl8S Cl 0.0565(2) -0.3842(10) 0.3358(3) 0.092(3) Uani 0.25 1 d PD B 2
Cl7S Cl 0.0016(3) -0.5229(11) 0.2697(4) 0.102(4) Uani 0.25 1 d PD . 2
C4S C 0.0261(7) -0.468(3) 0.3249(9) 0.110(17) Uani 0.25 1 d PD B 2
H4SA H 0.0348 -0.5341 0.3463 0.132 Uiso 0.25 1 calc PR B 2
H4SB H 0.0140 -0.4195 0.3297 0.132 Uiso 0.25 1 calc PR B 2
C3S C 0.2543(4) 0.127(2) 0.7296(7) 0.033(2) Uani 0.26 1 d PD C 1
H3SA H 0.2520 0.0416 0.7265 0.040 Uiso 0.26 1 calc PR C 1
H3SF H 0.2541 0.1528 0.7050 0.040 Uiso 0.26 1 calc PR C 1
Cl5S Cl 0.2915(3) 0.1432(15) 0.7751(4) 0.055(3) Uani 0.26 1 d PDU C 1
Cl6S Cl 0.2178(7) 0.174(3) 0.7108(11) 0.39(2) Uani 0.26 1 d PDU C 1
C3SA C 0.2564(4) 0.0644(16) 0.7346(6) 0.033(2) Uani 0.32 1 d PD D 2
H3SB H 0.2612 0.0006 0.7228 0.040 Uiso 0.32 1 calc PR D 2
H3SC H 0.2406 0.1158 0.7095 0.040 Uiso 0.32 1 calc PR D 2
Cl6A Cl 0.24369(16) 0.0093(6) 0.7620(3) 0.077(2) Uani 0.32 1 d PD D 2
Cl5A Cl 0.2868(5) 0.137(2) 0.7728(7) 0.162(9) Uani 0.32 1 d PDU D 2
C3SB C 0.1748(3) 0.2004(11) 0.6831(4) 0.033(2) Uani 0.42 1 d PD E 3
H3SD H 0.1765 0.1339 0.7008 0.040 Uiso 0.42 1 calc PR E 3
H3SE H 0.1540 0.2345 0.6667 0.040 Uiso 0.42 1 calc PR E 3
Cl5B Cl 0.20319(10) 0.3092(4) 0.72151(14) 0.0576(12) Uani 0.42 1 d PD E 3
Cl6B Cl 0.17783(13) 0.1517(4) 0.64697(16) 0.0598(12) Uani 0.42 1 d PD E 3
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 C102 2.044(6) . ?
Mo1 C101 2.053(6) . ?
Mo1 C103 2.070(6) . ?
Mo1 C2 2.223(5) . ?
Mo1 B3 2.300(6) . ?
Mo1 B6 2.404(6) . ?
Mo1 B5 2.433(6) . ?
Mo1 B4 2.469(6) . ?
Mo1 B7 2.617(6) . ?
Mo1 Pt1 2.7318(5) . ?
Mo1 Mn1 3.0275(9) . ?
C2 C3 1.511(7) . ?
C2 B5 1.607(8) . ?
C2 B4 1.619(8) . ?
C2 B8 1.643(8) . ?
B3 H3 1.07(5) . ?
B3 B6 1.735(9) . ?
B3 B7 1.767(8) . ?
B3 B9 1.781(9) . ?
B3 Mn1 2.219(6) . ?
B3 Pt1 2.260(6) . ?
B4 B10 1.822(9) . ?
B4 B8 1.829(9) . ?
B4 B7 1.895(8) . ?
B5 B6 1.810(9) . ?
B5 B11 1.847(9) . ?
B5 B8 1.858(8) . ?
B6 H6 1.12(5) . ?
B6 B11 1.757(9) . ?
B6 B9 1.806(8) . ?
B6 Mn1 2.167(6) . ?
B7 H7 1.22(5) . ?
B7 B10 1.801(8) . ?
B7 B9 1.821(8) . ?
B7 Pt1 2.371(6) . ?
B8 B10 1.758(9) . ?
B8 B11 1.776(8) . ?
B9 B10 1.757(8) . ?
B9 B11 1.768(9) . ?
B10 B11 1.800(8) . ?
C3 C4 1.402(7) . ?
C3 C8 1.405(8) . ?
C4 C5 1.397(8) . ?
C5 C6 1.369(9) . ?
C6 C7 1.389(8) . ?
C7 C8 1.380(8) . ?
C101 O101 1.133(6) . ?
C102 O102 1.145(7) . ?
C103 O103 1.145(6) . ?
C103 Pt1 2.516(5) . ?
Mn1 H6 1.69(5) . ?
Mn1 H3 1.73(5) . ?
Mn1 C202 1.786(6) . ?
Mn1 C201 1.814(6) . ?
Mn1 C203 1.817(6) . ?
C201 O201 1.139(7) . ?
C202 O202 1.159(6) . ?
C203 O203 1.147(6) . ?
Pt1 P1 2.2605(13) . ?
Pt1 P2 2.2834(13) . ?
Pt1 H7 2.44(5) . ?
Pt1 H3 2.50(5) . ?
P1 C31 1.804(5) . ?
P1 C21 1.831(5) . ?
P1 C16 1.844(6) . ?
P2 C51 1.812(5) . ?
P2 C41 1.816(5) . ?
P2 C15 1.834(6) . ?
C15 C16 1.526(7) . ?
C21 C26 1.385(8) . ?
C21 C22 1.389(8) . ?
C22 C23 1.400(7) . ?
C23 C24 1.368(9) . ?
C24 C25 1.387(9) . ?
C25 C26 1.396(7) . ?
C31 C36 1.403(7) . ?
C31 C32 1.407(7) . ?
C32 C33 1.391(7) . ?
C33 C34 1.392(9) . ?
C34 C35 1.374(8) . ?
C35 C36 1.375(7) . ?
C41 C46 1.381(8) . ?
C41 C42 1.395(8) . ?
C42 C43 1.377(8) . ?
C43 C44 1.382(10) . ?
C44 C45 1.393(10) . ?
C45 C46 1.398(9) . ?
C51 C52 1.394(7) . ?
C51 C56 1.396(7) . ?
C52 C53 1.394(8) . ?
C53 C54 1.377(9) . ?
C54 C55 1.387(9) . ?
C55 C56 1.390(8) . ?
Mo2 C301 2.045(6) . ?
Mo2 C303 2.049(6) . ?
Mo2 C302 2.053(6) . ?
Mo2 C12 2.224(5) . ?
Mo2 B103 2.281(6) . ?
Mo2 B106 2.405(6) . ?
Mo2 B104 2.459(6) . ?
Mo2 B105 2.459(7) . ?
Mo2 B107 2.580(6) . ?
Mo2 Pt2 2.7323(5) . ?
Mo2 Mn2 3.0588(9) . ?
C12 C3A 1.516(7) . ?
C12 B105 1.618(8) . ?
C12 B104 1.629(8) . ?
C12 B108 1.646(8) . ?
B103 H103 1.14(5) . ?
B103 B106 1.726(9) . ?
B103 B107 1.781(9) . ?
B103 B109 1.799(8) . ?
B103 Mn2 2.223(6) . ?
B103 Pt2 2.272(6) . ?
B104 B108 1.810(9) . ?
B104 B110 1.820(8) . ?
B104 B107 1.893(9) . ?
B105 B106 1.805(9) . ?
B105 B111 1.834(8) . ?
B105 B108 1.845(9) . ?
B106 H106 1.07(5) . ?
B106 B111 1.753(9) . ?
B106 B109 1.824(9) . ?
B106 Mn2 2.159(7) . ?
B107 H107 1.11(6) . ?
B107 B110 1.803(9) . ?
B107 B109 1.806(9) . ?
B107 Pt2 2.382(7) . ?
B108 B110 1.756(9) . ?
B108 B111 1.764(9) . ?
B109 B110 1.734(9) . ?
B109 B111 1.761(10) . ?
B110 B111 1.802(9) . ?
C3A C8A 1.393(8) . ?
C3A C4A 1.406(7) . ?
C4A C5A 1.389(8) . ?
C5A C6A 1.400(9) . ?
C6A C7A 1.381(9) . ?
C7A C8A 1.397(8) . ?
C301 O301 1.146(6) . ?
C302 O302 1.141(6) . ?
C303 O303 1.176(6) . ?
C303 Pt2 2.377(5) . ?
Mn2 H106 1.57(6) . ?
Mn2 H103 1.74(5) . ?
Mn2 C401 1.802(6) . ?
Mn2 C402 1.816(6) . ?
Mn2 C403 1.822(6) . ?
C401 O401 1.152(7) . ?
C402 O402 1.131(7) . ?
C403 O403 1.145(7) . ?
Pt2 P3 2.2790(14) . ?
Pt2 P4 2.2894(14) . ?
Pt2 H107 2.38(5) . ?
Pt2 H103 2.54(5) . ?
P3 C131 1.817(5) . ?
P3 C121 1.828(5) . ?
P3 C116 1.832(6) . ?
P4 C151 1.813(5) . ?
P4 C141 1.827(6) . ?
P4 C115 1.841(6) . ?
C115 C116 1.535(7) . ?
C121 C122 1.386(8) . ?
C121 C126 1.395(8) . ?
C122 C123 1.392(8) . ?
C123 C124 1.361(9) . ?
C124 C125 1.387(9) . ?
C125 C126 1.400(8) . ?
C131 C132 1.395(7) . ?
C131 C136 1.400(8) . ?
C132 C133 1.398(7) . ?
C133 C134 1.379(8) . ?
C134 C135 1.389(8) . ?
C135 C136 1.388(8) . ?
C141 C146 1.388(7) . ?
C141 C142 1.410(8) . ?
C142 C143 1.374(9) . ?
C143 C144 1.384(9) . ?
C144 C145 1.373(9) . ?
C145 C146 1.391(8) . ?
C151 C152 1.384(8) . ?
C151 C156 1.393(8) . ?
C152 C153 1.388(8) . ?
C153 C154 1.402(9) . ?
C154 C155 1.383(10) . ?
C155 C156 1.385(8) . ?
Cl2S C1S 1.778(14) . ?
Cl1S C1S 1.754(13) . ?
Cl1S Cl1S 2.448(12) 5_546 ?
Cl2A C1SA 1.770(19) . ?
Cl1A C1SA 1.747(18) . ?
Cl8S C4S 1.768(18) . ?
Cl7S Cl7S 1.42(2) 2 ?
Cl7S C4S 1.761(18) . ?
C3S Cl5S 1.679(16) . ?
C3S Cl6S 1.772(19) . ?
C3SA Cl5A 1.609(17) . ?
C3SA Cl6A 1.732(15) . ?
C3SB Cl6B 1.612(12) . ?
C3SB Cl5B 1.816(11) . ?
