#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/11/7051148.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_7051148
loop_
_publ_author_name
'Chantapromma, S.'
'Fun, H. F.'
'Ibrahim, A. R.'
'You, X.'
'Zhang, Lijuan'
'Zhou, Y.'
_publ_section_title
;
Synthesis and structure of two one-dimensional mixed-valence iron
molybdophosphate matrices
[Fe2(II)Fe2(III)Mo24(V)(H2PO4)8(HPO4)4(PO4)4O48(OH)12(H2O)4]6-(1) and
[Fe(II)Fe(III)Mo12(V)(H2PO4)2(H2-XPO4)(H1+xPO4)(HPO4)2 (PO4)2O24(OH)6(H2O)2=
]
(x == 0 ~1)]4- (2) in the presence of Fe(II)(2,2=A1=AF-bipyridine)3
;
_journal_name_full               'New Journal of Chemistry'
_journal_year                    2001
_chemical_formula_sum            'C60 H85 Fe4 Mo12 N12 O73 P8'
_chemical_formula_weight         3764.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                95.668(1)
_cell_angle_beta                 91.353(1)
_cell_angle_gamma                99.809(1)
_cell_formula_units_Z            2
_cell_length_a                   13.5955(2)
_cell_length_b                   19.1463(1)
_cell_length_c                   21.4573(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5472.19(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.285
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7051148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -1.70610(3) 0.58598(2) 0.07822(2) 0.01435(9) Uani 1 1 d . . .
Mo2 Mo -1.60327(3) 0.31736(2) 0.05273(2) 0.01728(10) Uani 1 1 d . . .
Mo3 Mo -1.31768(3) 0.94523(2) 0.37856(2) 0.01642(10) Uani 1 1 d . A .
Mo4 Mo -1.34073(3) 0.55984(3) 0.15340(2) 0.01753(10) Uani 1 1 d . . .
Mo5 Mo -1.52764(3) 0.53524(2) 0.17871(2) 0.01599(10) Uani 1 1 d . . .
Mo6 Mo -1.47239(3) 0.80944(2) 0.44776(2) 0.01637(10) Uani 1 1 d . A .
Mo7 Mo -1.64560(4) 1.05976(3) 0.36405(2) 0.01818(10) Uani 1 1 d . A .
Mo8 Mo -1.65029(3) 0.65242(2) -0.01800(2) 0.01579(10) Uani 1 1 d . . .
Mo9 Mo -1.65826(4) 0.81593(2) 0.46445(2) 0.01861(10) Uani 1 1 d . A .
Mo10 Mo -1.75849(3) 0.95984(3) 0.41427(2) 0.01804(10) Uani 1 1 d . A .
Mo11 Mo -1.39139(3) 1.05198(2) 0.34272(2) 0.01697(10) Uani 1 1 d . A .
Mo12 Mo -1.73503(3) 0.35968(3) -0.01801(2) 0.01699(10) Uani 1 1 d . . .
Fe1 Fe -1.5000 1.0000 0.5000 0.0138(2) Uani 1 2 d S . .
Fe2 Fe -1.5000 0.5000 0.0000 0.0142(2) Uani 1 2 d S . .
Fe3 Fe -1.52918(6) 0.79410(4) 0.21300(4) 0.02027(17) Uani 1 1 d . . .
Fe4 Fe -0.16557(6) 0.63125(4) 0.51832(4) 0.01757(16) Uani 1 1 d . . .
Fe5 Fe -0.05040(7) 0.20425(5) 0.15108(6) 0.0354(2) Uani 1 1 d . . .
P1 P -1.56828(10) 0.89803(7) 0.33626(6) 0.0136(2) Uani 1 1 d . A .
P2 P -1.68428(10) 0.63906(7) 0.22810(7) 0.0168(3) Uani 1 1 d . A .
P3 P -1.35114(13) 0.77821(8) 0.32129(8) 0.0245(3) Uani 1 1 d . . .
P4 P -1.53086(10) 0.31770(7) -0.10024(6) 0.0135(2) Uani 1 1 d . . .
P5 P -1.47160(13) 0.18711(8) 0.03758(8) 0.0246(3) Uani 1 1 d . . .
P6 P -1.85340(12) 0.79236(9) 0.36777(9) 0.0303(4) Uani 1 1 d . A .
P7 P -1.1550(2) 0.69727(17) 0.15812(12) 0.0262(7) Uani 0.774(11) 1 d P . 1
O23 O -1.1775(6) 0.7712(4) 0.1842(3) 0.048(2) Uani 0.774(11) 1 d P . 1
P7' P -1.1231(8) 0.6697(8) 0.1498(4) 0.032(3) Uani 0.226(11) 1 d P . 2
O23' O -1.0512(19) 0.6125(15) 0.1389(12) 0.047(7) Uani 0.226(11) 1 d P . 2
P8A P -1.5404(2) 1.07299(16) 0.22580(13) 0.0233(6) Uani 0.70 1 d P A 1
O27A O -1.5719(6) 1.0001(4) 0.1863(3) 0.0378(16) Uani 0.70 1 d P A 1
P8B P -1.5414(5) 1.1065(5) 0.2388(4) 0.0345(16) Uani 0.30 1 d P A 2
O27B O -1.5231(16) 1.1905(10) 0.2553(10) 0.051(5) Uani 0.30 1 d P A 2
O1 O -1.7478(3) 0.6172(2) 0.16736(18) 0.0196(8) Uani 1 1 d . . .
O2 O -1.2652(3) 0.5528(2) 0.06944(18) 0.0187(8) Uani 1 1 d . . .
O3 O -1.7388(3) 0.8985(2) 0.48848(19) 0.0202(8) Uani 1 1 d . . .
O4 O -1.3942(3) 1.01167(19) 0.42441(17) 0.0155(7) Uani 1 1 d . . .
O5 O -1.6186(3) 0.5842(2) 0.24034(19) 0.0225(9) Uani 1 1 d . . .
O6 O -1.7523(3) 0.9848(2) 0.3290(2) 0.0240(9) Uani 1 1 d . . .
O7 O -1.7077(3) 0.2664(2) -0.0059(2) 0.0239(9) Uani 1 1 d . . .
O8 O -1.6602(3) 0.5031(2) 0.12280(18) 0.0179(8) Uani 1 1 d . . .
O9 O -1.4570(3) 0.3592(2) 0.08495(18) 0.0198(8) Uani 1 1 d . . .
O10 O -1.4152(3) 0.6038(2) 0.21738(18) 0.0214(8) Uani 1 1 d . . .
O11 O -1.5039(3) 0.3103(2) -0.03145(18) 0.0165(7) Uani 1 1 d . . .
O12 O -1.5942(3) 0.7556(2) 0.4070(2) 0.0228(8) Uani 1 1 d . . .
O13 O -1.6246(3) 0.5599(2) 0.00753(17) 0.0157(7) Uani 1 1 d . . .
O14 O -1.6068(3) 0.4119(2) 0.02236(18) 0.0164(7) Uani 1 1 d . . .
O15 O -1.6290(3) 1.0187(2) 0.44394(18) 0.0171(7) Uani 1 1 d . . .
O16 O -1.4582(3) 0.5105(2) 0.10223(18) 0.0169(7) Uani 1 1 d . . .
O17 O -1.3480(3) 0.9711(2) 0.29626(18) 0.0210(8) Uani 1 1 d . . .
O18 O -1.6946(3) 0.6850(2) 0.06344(18) 0.0188(8) Uani 1 1 d . . .
O19 O -1.5361(3) 0.88700(19) 0.48911(18) 0.0164(7) Uani 1 1 d . . .
O20 O -1.4413(3) 1.0772(3) 0.2577(2) 0.0290(10) Uani 1 1 d . . .
O21 O -1.5369(3) 0.2455(2) -0.1382(2) 0.0244(9) Uani 1 1 d . . .
O22 O -1.0467(4) 0.7060(4) 0.1825(3) 0.0625(19) Uani 1 1 d . . .
O24 O -1.9607(4) 0.7500(3) 0.3671(4) 0.0598(18) Uani 1 1 d . . .
O25 O -1.5329(3) 0.4627(3) 0.2169(2) 0.0307(10) Uani 1 1 d . . .
O26 O -1.6375(4) 0.8125(3) 0.1438(2) 0.0366(12) Uani 1 1 d . . .
O28 O -1.4244(5) 0.7770(3) 0.2673(2) 0.0476(14) Uani 1 1 d . . .
O29 O -1.8144(5) 0.7690(3) 0.3057(3) 0.0562(17) Uani 1 1 d D . .
O30 O -1.4985(4) 0.1466(3) -0.0309(2) 0.0414(12) Uani 1 1 d . . .
O31 O -1.5416(5) 1.1259(5) 0.1790(3) 0.069(2) Uani 1 1 d . . .
O32 O -1.4395(4) 0.8930(3) 0.1932(2) 0.0367(11) Uani 1 1 d . . .
O33 O -1.3686(3) 0.6547(2) 0.10238(17) 0.0169(7) Uani 1 1 d . . .
O34 O -1.2989(4) 0.4949(3) 0.1868(2) 0.0324(10) Uani 1 1 d . . .
O35 O -1.2813(5) 0.7231(3) 0.3025(3) 0.0471(15) Uani 1 1 d . . .
O36 O -1.8392(3) 0.3091(2) -0.0869(2) 0.0277(9) Uani 1 1 d . . .
O37 O -1.2183(3) 0.6370(3) 0.1860(2) 0.0299(10) Uani 1 1 d . . .
O38 O -1.4971(3) 1.1112(2) 0.3802(2) 0.0219(8) Uani 1 1 d . . .
O39 O -1.8579(3) 0.8718(2) 0.3762(2) 0.0282(10) Uani 1 1 d . . .
O40 O -1.5515(3) 0.62705(19) 0.12462(17) 0.0147(7) Uani 1 1 d . . .
O41 O -1.2901(3) 1.1163(2) 0.3527(2) 0.0299(10) Uani 1 1 d . . .
O42 O -1.6228(3) 0.7586(2) -0.0340(2) 0.0251(9) Uani 1 1 d . . .
O43 O -1.8220(3) 0.5463(2) 0.0537(2) 0.0263(9) Uani 1 1 d . . .
O44 O -1.4553(4) 0.1295(3) 0.0790(2) 0.0390(12) Uani 1 1 d . . .
O45 O -1.2841(3) 0.8516(2) 0.3336(2) 0.0264(9) Uani 1 1 d . . .
O46 O -1.4467(4) 0.7659(2) 0.5082(2) 0.0318(10) Uani 1 1 d . . .
O47 O -1.6775(4) 0.7724(2) 0.5286(2) 0.0319(10) Uani 1 1 d . . .
O48 O -1.6560(3) 0.3235(2) 0.1224(2) 0.0279(9) Uani 1 1 d . . .
O49 O -1.5459(3) 0.97886(19) 0.33040(18) 0.0172(8) Uani 1 1 d . . .
O50 O -1.5972(3) 0.8556(2) 0.27301(19) 0.0216(8) Uani 1 1 d . . .
O51 O -1.6243(4) 1.0825(3) 0.2729(2) 0.0313(10) Uani 1 1 d . . .
O52 O -1.7535(3) 0.6278(3) -0.0643(2) 0.0287(10) Uani 1 1 d . . .
O53 O -1.7021(4) 1.1288(2) 0.3866(2) 0.0307(10) Uani 1 1 d . . .
O54 O -1.1990(3) 0.9836(2) 0.3959(2) 0.0287(10) Uani 1 1 d . . .
O55 O -1.6551(3) 0.8831(2) 0.38102(19) 0.0184(8) Uani 1 1 d . . .
O56 O -1.7611(4) 0.6368(3) 0.2820(2) 0.0295(10) Uani 1 1 d . . .
O57 O -1.6289(4) 0.7138(2) 0.2301(2) 0.0315(10) Uani 1 1 d . . .
O58 O -1.3997(3) 0.7556(2) 0.3807(2) 0.0252(9) Uani 1 1 d . . .
O59 O -1.4742(3) 0.87800(19) 0.36614(17) 0.0144(7) Uani 1 1 d . . .
O60 O -1.5607(3) 0.2200(2) 0.0586(2) 0.0271(9) Uani 1 1 d . . .
O61 O -1.7934(3) 0.7668(2) 0.4187(2) 0.0321(10) Uani 1 1 d . . .
O62 O -1.3401(3) 0.8854(2) 0.45475(19) 0.0192(8) Uani 1 1 d . . .
O63 O -1.8427(3) 1.0045(3) 0.4477(2) 0.0335(11) Uani 1 1 d . . .
O64 O -1.8178(3) 0.3772(3) 0.0352(2) 0.0283(10) Uani 1 1 d . . .
N1 N -0.1167(4) 0.7317(3) 0.5048(2) 0.0208(10) Uani 1 1 d . . .
N2 N -0.0352(4) 0.6451(3) 0.5646(2) 0.0217(10) Uani 1 1 d . . .
N3 N -0.2296(4) 0.6542(3) 0.5978(2) 0.0218(10) Uani 1 1 d . . .
N4 N -0.2096(4) 0.5334(3) 0.5393(2) 0.0216(10) Uani 1 1 d . . .
N5 N -0.2911(4) 0.6189(3) 0.4659(2) 0.0229(10) Uani 1 1 d . . .
N6 N -0.1115(4) 0.6036(3) 0.4366(2) 0.0224(10) Uani 1 1 d . . .
N7 N -0.1621(4) 0.2498(3) 0.1834(3) 0.0368(14) Uani 1 1 d . . .
N8 N 0.0264(4) 0.2995(3) 0.1808(3) 0.0329(13) Uani 1 1 d . . .
N9 N -0.0192(5) 0.1641(3) 0.2285(3) 0.0394(14) Uani 1 1 d . . .
N10 N 0.0685(4) 0.1645(3) 0.1238(3) 0.0393(15) Uani 1 1 d . . .
N11 N -0.1395(5) 0.1162(4) 0.1166(4) 0.0511(19) Uani 1 1 d . . .
N12 N -0.0782(5) 0.2335(4) 0.0672(3) 0.0435(16) Uani 1 1 d . . .
C1 C -0.1674(5) 0.7744(3) 0.4754(3) 0.0305(14) Uani 1 1 d . . .
H1A H -0.2327 0.7571 0.4605 0.037 Uiso 1 1 calc R . .
C2 C -0.1243(5) 0.8437(4) 0.4668(4) 0.0356(16) Uani 1 1 d . . .
H2A H -0.1617 0.8729 0.4482 0.043 Uiso 1 1 calc R . .
C3 C -0.0265(5) 0.8692(4) 0.4858(3) 0.0325(15) Uani 1 1 d . . .
H3A H 0.0035 0.9150 0.4787 0.039 Uiso 1 1 calc R . .
C4 C 0.0274(5) 0.8250(3) 0.5158(3) 0.0295(14) Uani 1 1 d . . .
H4A H 0.0937 0.8406 0.5293 0.035 Uiso 1 1 calc R . .
C5 C -0.0211(4) 0.7572(3) 0.5250(3) 0.0225(12) Uani 1 1 d . . .
C6 C 0.0246(4) 0.7085(3) 0.5610(3) 0.0222(12) Uani 1 1 d . . .
C7 C 0.1189(5) 0.7250(4) 0.5904(3) 0.0329(15) Uani 1 1 d . . .
H7A H 0.1592 0.7687 0.5869 0.040 Uiso 1 1 calc R . .
C8 C 0.1526(5) 0.6757(4) 0.6248(4) 0.0387(17) Uani 1 1 d . . .
H8A H 0.2157 0.6860 0.6447 0.046 Uiso 1 1 calc R . .
C9 C 0.0927(5) 0.6121(4) 0.6293(3) 0.0355(16) Uani 1 1 d . . .
H9A H 0.1141 0.5784 0.6523 0.043 Uiso 1 1 calc R . .
C10 C -0.0015(5) 0.5982(4) 0.5990(3) 0.0288(13) Uani 1 1 d . . .
H10A H -0.0426 0.5548 0.6026 0.035 Uiso 1 1 calc R . .
C11 C -0.2425(5) 0.7194(4) 0.6228(3) 0.0328(15) Uani 1 1 d . . .
H11A H -0.2174 0.7588 0.6022 0.039 Uiso 1 1 calc R . .
C12 C -0.2918(6) 0.7300(4) 0.6779(3) 0.0401(17) Uani 1 1 d . . .
H12A H -0.2983 0.7758 0.6941 0.048 Uiso 1 1 calc R . .
C13 C -0.3307(7) 0.6724(5) 0.7084(4) 0.047(2) Uani 1 1 d . . .
H13A H -0.3647 0.6782 0.7451 0.056 Uiso 1 1 calc R . .
C14 C -0.3179(6) 0.6047(4) 0.6827(3) 0.0366(16) Uani 1 1 d . . .
H14A H -0.3432 0.5647 0.7024 0.044 Uiso 1 1 calc R . .
C15 C -0.2673(5) 0.5976(3) 0.6276(3) 0.0249(12) Uani 1 1 d . . .
C16 C -0.2549(4) 0.5285(3) 0.5954(3) 0.0227(12) Uani 1 1 d . . .
C17 C -0.2847(5) 0.4638(3) 0.6185(3) 0.0274(13) Uani 1 1 d . . .
H17A H -0.3102 0.4617 0.6582 0.033 Uiso 1 1 calc R . .
C18 C -0.2759(5) 0.4011(3) 0.5809(4) 0.0324(15) Uani 1 1 d . . .
H18A H -0.2963 0.3568 0.5952 0.039 Uiso 1 1 calc R . .
C19 C -0.2372(5) 0.4060(4) 0.5234(4) 0.0340(15) Uani 1 1 d . . .
H19A H -0.2334 0.3649 0.4972 0.041 Uiso 1 1 calc R . .
C20 C -0.2034(5) 0.4726(3) 0.5041(3) 0.0289(13) Uani 1 1 d . . .
H20A H -0.1752 0.4751 0.4652 0.035 Uiso 1 1 calc R . .
C21 C -0.3818(5) 0.6208(4) 0.4859(4) 0.0318(14) Uani 1 1 d . . .
H21A H -0.3891 0.6329 0.5284 0.038 Uiso 1 1 calc R . .
C22 C -0.4664(5) 0.6055(4) 0.4465(4) 0.0446(19) Uani 1 1 d . . .
H22A H -0.5289 0.6084 0.4622 0.054 Uiso 1 1 calc R . .
C23 C -0.4571(6) 0.5857(5) 0.3834(4) 0.053(2) Uani 1 1 d . . .
H23A H -0.5128 0.5750 0.3559 0.063 Uiso 1 1 calc R . .
C24 C -0.3619(6) 0.5825(4) 0.3624(4) 0.0412(17) Uani 1 1 d . . .
H24A H -0.3529 0.5693 0.3203 0.049 Uiso 1 1 calc R . .
C25 C -0.2805(5) 0.5989(3) 0.4045(3) 0.0263(13) Uani 1 1 d . . .
C26 C -0.1783(5) 0.5956(3) 0.3866(3) 0.0273(13) Uani 1 1 d . . .
C27 C -0.1488(6) 0.5855(4) 0.3255(3) 0.0387(17) Uani 1 1 d . . .
H27A H -0.1953 0.5811 0.2923 0.046 Uiso 1 1 calc R . .
C28 C -0.0492(6) 0.5819(4) 0.3138(4) 0.0388(17) Uani 1 1 d . . .
H28A H -0.0284 0.5757 0.2730 0.047 Uiso 1 1 calc R . .
C29 C 0.0176(6) 0.5877(4) 0.3639(3) 0.0351(15) Uani 1 1 d . . .
H29A H 0.0841 0.5842 0.3577 0.042 Uiso 1 1 calc R . .
C30 C -0.0163(5) 0.5987(4) 0.4238(3) 0.0297(14) Uani 1 1 d . . .
H30A H 0.0297 0.6031 0.4573 0.036 Uiso 1 1 calc R . .
C31 C -0.2581(6) 0.2207(5) 0.1842(5) 0.055(2) Uani 1 1 d . . .
H31A H -0.2760 0.1718 0.1736 0.066 Uiso 1 1 calc R . .
C32 C -0.3333(6) 0.2598(5) 0.2002(5) 0.056(2) Uani 1 1 d . . .
H32A H -0.3993 0.2374 0.2016 0.067 Uiso 1 1 calc R . .
C33 C -0.3070(6) 0.3321(5) 0.2139(4) 0.0446(19) Uani 1 1 d . . .
H33A H -0.3557 0.3598 0.2232 0.054 Uiso 1 1 calc R . .
C34 C -0.2085(6) 0.3632(4) 0.2139(4) 0.0382(16) Uani 1 1 d . . .
H34A H -0.1897 0.4121 0.2235 0.046 Uiso 1 1 calc R . .
C35 C -0.1376(5) 0.3213(3) 0.1996(3) 0.0291(14) Uani 1 1 d . . .
C36 C -0.0308(5) 0.3489(4) 0.1981(3) 0.0324(14) Uani 1 1 d . . .
C37 C 0.0113(6) 0.4203(4) 0.2118(5) 0.050(2) Uani 1 1 d . . .
H37A H -0.0286 0.4538 0.2239 0.060 Uiso 1 1 calc R . .
C38 C 0.1144(7) 0.4415(4) 0.2074(5) 0.053(2) Uani 1 1 d . . .
H38A H 0.1437 0.4892 0.2159 0.063 Uiso 1 1 calc R . .
C39 C 0.1712(6) 0.3909(4) 0.1904(4) 0.0417(17) Uani 1 1 d . . .
H39A H 0.2401 0.4035 0.1879 0.050 Uiso 1 1 calc R . .
C40 C 0.1254(5) 0.3215(4) 0.1770(4) 0.0392(17) Uani 1 1 d . . .
H40A H 0.1647 0.2877 0.1647 0.047 Uiso 1 1 calc R . .
C41 C -0.0750(7) 0.1595(4) 0.2797(4) 0.050(2) Uani 1 1 d . . .
H41A H -0.1303 0.1821 0.2814 0.060 Uiso 1 1 calc R . .
C42 C -0.0549(7) 0.1235(5) 0.3292(4) 0.054(2) Uani 1 1 d . . .
H42A H -0.0980 0.1189 0.3621 0.064 Uiso 1 1 calc R . .
C43 C 0.0327(8) 0.0939(6) 0.3287(5) 0.063(3) Uani 1 1 d . . .
H43A H 0.0494 0.0695 0.3617 0.076 Uiso 1 1 calc R . .
C44 C 0.0933(8) 0.1018(6) 0.2785(5) 0.061(3) Uani 1 1 d . . .
H44A H 0.1537 0.0852 0.2785 0.074 Uiso 1 1 calc R . .
C45 C 0.0641(6) 0.1341(4) 0.2286(4) 0.0420(18) Uani 1 1 d . . .
C46 C 0.1142(6) 0.1350(4) 0.1699(4) 0.0431(18) Uani 1 1 d . . .
C47 C 0.2008(7) 0.1072(6) 0.1587(5) 0.060(3) Uani 1 1 d . . .
H47A H 0.2325 0.0888 0.1907 0.072 Uiso 1 1 calc R . .
C48 C 0.2391(6) 0.1071(6) 0.1004(5) 0.065(3) Uani 1 1 d . . .
H48A H 0.2971 0.0888 0.0924 0.078 Uiso 1 1 calc R . .
C49 C 0.1909(7) 0.1346(5) 0.0535(5) 0.058(3) Uani 1 1 d . . .
H49A H 0.2152 0.1338 0.0133 0.069 Uiso 1 1 calc R . .
C50 C 0.1066(6) 0.1630(5) 0.0669(5) 0.050(2) Uani 1 1 d . . .
H50A H 0.0749 0.1819 0.0352 0.060 Uiso 1 1 calc R . .
C51 C -0.1710(8) 0.0588(5) 0.1459(7) 0.076(3) Uani 1 1 d . . .
H51A H -0.1468 0.0571 0.1865 0.091 Uiso 1 1 calc R . .
C52 C -0.2385(11) 0.0018(6) 0.1177(8) 0.093(5) Uani 1 1 d . . .
H52A H -0.2579 -0.0380 0.1391 0.111 Uiso 1 1 calc R . .
C53 C -0.2765(9) 0.0034(7) 0.0596(10) 0.105(6) Uani 1 1 d . . .
H53A H -0.3239 -0.0344 0.0414 0.126 Uiso 1 1 calc R . .
C54 C -0.2450(9) 0.0613(6) 0.0270(7) 0.089(4) Uani 1 1 d . . .
H54A H -0.2691 0.0625 -0.0137 0.107 Uiso 1 1 calc R . .
C55 C -0.1767(6) 0.1176(5) 0.0565(5) 0.058(3) Uani 1 1 d . . .
C56 C -0.1380(6) 0.1823(6) 0.0275(5) 0.058(3) Uani 1 1 d . . .
C57 C -0.1564(8) 0.1937(8) -0.0347(5) 0.075(3) Uani 1 1 d . . .
H57A H -0.1978 0.1589 -0.0611 0.090 Uiso 1 1 calc R . .
C58 C -0.1140(9) 0.2557(9) -0.0569(6) 0.082(4) Uani 1 1 d . . .
H58A H -0.1238 0.2628 -0.0987 0.099 Uiso 1 1 calc R . .
C59 C -0.0576(7) 0.3065(6) -0.0171(5) 0.060(3) Uani 1 1 d . . .
H59A H -0.0312 0.3501 -0.0308 0.073 Uiso 1 1 calc R . .
C60 C -0.0390(7) 0.2942(5) 0.0435(5) 0.053(2) Uani 1 1 d . . .
H60A H 0.0025 0.3293 0.0695 0.064 Uiso 1 1 calc R . .
O1W O -1.7891(11) 0.8823(10) 0.2218(7) 0.095(5) Uani 0.60 1 d P B 1
O1W' O -1.7526(17) 0.9109(13) 0.1741(13) 0.097(8) Uani 0.40 1 d P C 2
O2W O -0.9612(5) 0.5912(4) 0.1666(3) 0.069(2) Uani 1 1 d . D 1
O3W O -1.0813(6) 0.8119(8) 0.3037(4) 0.131(5) Uani 1 1 d . . .
O4W O -1.5494(9) 0.9918(6) 0.0660(6) 0.138(5) Uani 1 1 d . . .
O5W O -0.5562(13) -0.2731(7) -0.3629(7) 0.173(6) Uani 1 1 d . . .
O6W O 0.0601(8) 0.4962(6) -0.0700(5) 0.121(4) Uani 1 1 d . . .
O7WA O -1.3126(7) 0.8133(5) 0.1793(4) 0.030(2) Uani 0.50 1 d P E 1
O7WB O -1.2760(6) 0.8306(4) 0.1099(4) 0.0176(15) Uani 0.50 1 d P F 2
O8W O -1.7386(3) 0.7983(2) 0.23624(19) 0.0240(9) Uani 1 1 d D . .
O9WA O -0.1445(16) 0.269(2) -0.1838(12) 0.131(11) Uani 0.40 1 d P . .
O9WB O -1.949(3) 0.9112(18) 0.216(3) 0.36(3) Uani 0.60 1 d P . .
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 O43 1.676(4) . yes
Mo1 O18 1.934(4) . yes
Mo1 O13 1.974(4) . yes
Mo1 O1 2.068(4) . yes
Mo1 O8 2.106(4) . yes
Mo1 O40 2.282(4) . yes
Mo1 Mo8 2.5924(7) . yes
Mo2 O48 1.675(4) . yes
Mo2 O7 1.938(4) . yes
Mo2 O14 1.991(4) . yes
Mo2 O60 2.057(4) . yes
Mo2 O9 2.087(4) . yes
Mo2 O11 2.288(4) . yes
Mo2 Mo12 2.6036(7) . yes
Mo3 O54 1.672(4) . yes
Mo3 O17 1.934(4) . yes
Mo3 O4 1.980(3) . yes
Mo3 O45 2.076(4) . yes
Mo3 O62 2.086(4) . yes
Mo3 O59 2.287(4) . yes
Mo3 Mo11 2.5973(6) . yes
Mo4 O34 1.667(4) . yes
Mo4 O10 1.935(4) . yes
Mo4 O16 1.962(4) . yes
Mo4 O37 2.085(5) . yes
Mo4 O2 2.099(4) . yes
Mo4 O33 2.291(4) . yes
Mo4 Mo5 2.5850(7) . yes
Mo5 O25 1.673(4) . yes
Mo5 O10 1.946(4) . yes
Mo5 O16 1.970(4) . yes
Mo5 O5 2.095(4) . yes
Mo5 O8 2.107(4) . yes
Mo5 O40 2.263(4) . yes
Mo6 O46 1.670(5) . yes
Mo6 O12 1.935(4) . yes
Mo6 O19 1.989(4) . yes
Mo6 O58 2.057(4) . yes
Mo6 O62 2.103(4) . yes
Mo6 O59 2.292(4) . yes
Mo6 Mo9 2.5827(7) . yes
Mo7 O53 1.675(4) . yes
Mo7 O6 1.938(4) . yes
Mo7 O15 1.979(4) . yes
Mo7 O51 2.063(5) . yes
Mo7 O38 2.095(4) . yes
Mo7 O49 2.302(4) . yes
Mo7 Mo10 2.5810(7) . yes
Mo8 O52 1.672(4) . yes
Mo8 O18 1.941(4) . yes
Mo8 O13 1.989(4) . yes
Mo8 O42 2.067(4) . yes
Mo8 O9 2.095(4) 2_265 yes
Mo8 O11 2.294(4) 2_265 yes
Mo9 O47 1.682(5) . yes
Mo9 O12 1.930(4) . yes
Mo9 O19 1.984(4) . yes
Mo9 O61 2.090(5) . yes
Mo9 O3 2.102(4) . yes
Mo9 O55 2.303(4) . yes
Mo10 O63 1.676(4) . yes
Mo10 O6 1.936(4) . yes
Mo10 O15 1.976(4) . yes
Mo10 O39 2.058(4) . yes
Mo10 O3 2.108(4) . yes
Mo10 O55 2.277(4) . yes
Mo11 O41 1.678(4) . yes
Mo11 O17 1.943(4) . yes
Mo11 O4 1.982(4) . yes
Mo11 O20 2.062(4) . yes
Mo11 O38 2.104(4) . yes
Mo11 O49 2.311(4) . yes
Mo12 O64 1.671(4) . yes
Mo12 O7 1.926(4) . yes
Mo12 O14 1.988(4) . yes
Mo12 O36 2.068(4) . yes
Mo12 O2 2.096(4) 2_265 yes
Mo12 O33 2.343(4) 2_265 yes
Fe1 O19 2.123(4) 2_276 yes
Fe1 O19 2.123(4) . yes
Fe1 O4 2.196(4) 2_276 yes
Fe1 O4 2.196(4) . yes
Fe1 O15 2.203(4) . yes
Fe1 O15 2.203(4) 2_276 yes
Fe2 O14 2.132(4) . yes
Fe2 O14 2.132(4) 2_265 yes
Fe2 O13 2.202(3) . yes
Fe2 O13 2.202(3) 2_265 yes
Fe2 O16 2.234(4) . yes
Fe2 O16 2.234(4) 2_265 yes
Fe3 O28 1.910(6) . yes
Fe3 O57 1.939(5) . yes
Fe3 O21 2.004(4) 2_265 yes
Fe3 O50 2.007(4) . yes
Fe3 O32 2.155(5) . yes
Fe3 O26 2.162(4) . yes
Fe4 N4 1.966(5) . yes
Fe4 N6 1.976(5) . yes
Fe4 N2 1.976(5) . yes
Fe4 N1 1.977(5) . yes
Fe4 N3 1.978(5) . yes
Fe4 N5 1.988(5) . yes
Fe5 N9 1.965(7) . yes
Fe5 N11 1.968(7) . yes
Fe5 N10 1.978(6) . yes
Fe5 N8 1.978(6) . yes
Fe5 N7 1.982(6) . yes
Fe5 N12 1.984(7) . yes
P1 O50 1.518(4) . yes
P1 O59 1.540(4) . yes
P1 O49 1.544(4) . yes
P1 O55 1.546(4) . yes
P2 O57 1.496(5) . yes
P2 O5 1.526(4) . yes
P2 O1 1.528(4) . yes
P2 O56 1.575(4) . yes
P3 O28 1.506(5) . yes
P3 O58 1.517(5) . yes
P3 O45 1.534(5) . yes
P3 O35 1.566(5) . yes
P4 O21 1.522(4) . yes
P4 O11 1.538(4) . yes
P4 O40 1.543(4) 2_265 yes
P4 O33 1.549(4) 2_265 yes
P5 O60 1.516(4) . yes
P5 O42 1.517(5) 2_265 yes
P5 O44 1.524(5) . yes
P5 O30 1.596(5) . yes
P6 O29 1.501(5) . yes
P6 O61 1.516(5) . yes
P6 O39 1.525(5) . yes
P6 O24 1.543(5) . yes
P7 O37 1.501(5) . yes
P7 O36 1.521(5) 2_265 yes
P7 O22 1.527(6) . yes
P7 O23 1.551(7) . yes
P7' O22 1.296(9) . yes
P7' O36 1.548(11) 2_265 yes
P7' O23' 1.59(3) . yes
P7' O37 1.593(10) . yes
P8A O20 1.483(5) . yes
P8A O31 1.496(7) . yes
P8A O27A 1.548(7) . yes
P8A O51 1.562(6) . yes
P8B O31 1.371(9) . yes
P8B O51 1.394(9) . yes
P8B O27B 1.59(2) . yes
P8B O20 1.614(8) . yes
O2 Mo12 2.096(4) 2_265 yes
O9 Mo8 2.095(4) 2_265 yes
O11 Mo8 2.294(4) 2_265 yes
O21 Fe3 2.004(4) 2_265 yes
O33 P4 1.549(4) 2_265 yes
O33 Mo12 2.343(4) 2_265 yes
O36 P7 1.521(5) 2_265 yes
O36 P7' 1.548(11) 2_265 yes
O40 P4 1.543(4) 2_265 yes
O42 P5 1.517(5) 2_265 yes
N1 C1 1.349(7) . no
N1 C5 1.352(8) . no
N2 C10 1.347(7) . no
N2 C6 1.351(8) . no
N3 C15 1.345(8) . no
N3 C11 1.349(8) . no
N4 C20 1.341(8) . no
N4 C16 1.369(8) . no
N5 C21 1.319(8) . no
N5 C25 1.355(8) . no
N6 C30 1.347(8) . no
N6 C26 1.370(8) . no
N7 C31 1.330(9) . no
N7 C35 1.361(9) . no
N8 C40 1.347(9) . no
N8 C36 1.353(9) . no
N9 C41 1.351(11) . no
N9 C45 1.354(9) . no
N10 C50 1.337(11) . no
N10 C46 1.374(11) . no
N11 C51 1.333(13) . no
N11 C55 1.378(13) . no
N12 C60 1.345(12) . no
N12 C56 1.369(11) . no
C1 C2 1.387(9) . no
C2 C3 1.373(10) . no
C3 C4 1.402(9) . no
C4 C5 1.385(9) . no
C5 C6 1.474(8) . no
C6 C7 1.388(8) . no
C7 C8 1.384(10) . no
C8 C9 1.358(11) . no
C9 C10 1.394(9) . no
C11 C12 1.387(10) . no
C12 C13 1.372(11) . no
C13 C14 1.397(10) . no
C14 C15 1.388(9) . no
C15 C16 1.469(8) . no
C16 C17 1.381(9) . no
C17 C18 1.402(9) . no
C18 C19 1.358(10) . no
C19 C20 1.387(9) . no
C21 C22 1.385(9) . no
C22 C23 1.383(13) . no
C23 C24 1.390(12) . no
C24 C25 1.384(9) . no
C25 C26 1.460(9) . no
C26 C27 1.384(10) . no
C27 C28 1.394(11) . no
C28 C29 1.375(11) . no
C29 C30 1.383(9) . no
C31 C32 1.397(11) . no
C32 C33 1.368(13) . no
C33 C34 1.370(11) . no
C34 C35 1.376(9) . no
C35 C36 1.461(10) . no
C36 C37 1.389(10) . no
C37 C38 1.398(11) . no
C38 C39 1.367(12) . no
C39 C40 1.367(11) . no
C41 C42 1.367(13) . no
C42 C43 1.403(13) . no
C43 C44 1.375(15) . no
C44 C45 1.373(12) . no
C45 C46 1.445(12) . no
C46 C47 1.389(11) . no
C47 C48 1.367(14) . no
C48 C49 1.382(15) . no
C49 C50 1.375(11) . no
C51 C52 1.379(16) . no
C52 C53 1.34(2) . no
C53 C54 1.38(2) . no
C54 C55 1.387(13) . no
C55 C56 1.464(15) . no
C56 C57 1.399(15) . no
C57 C58 1.363(18) . no
C58 C59 1.347(17) . no
C59 C60 1.369(13) . no
