#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300693.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_4300693
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051860p
_journal_year                    2006
_chemical_formula_sum            'C84 H168 Cl8 Cu6 Fe4 Mo2 O4 P8 S10'
_chemical_formula_weight         2890.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.286(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.695(2)
_cell_length_b                   27.611(4)
_cell_length_c                   16.045(2)
_cell_measurement_temperature    150(2)
_cell_volume                     6030.7(15)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.592
_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      'P 21/n'
_cod_database_code               4300693
#BEGIN Tags that were not found in dictionaries:
_ratio_trasmission_factors       0.591377
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.37832(4) 0.400879(18) 0.65289(3) 0.02239(13) Uani 1 1 d . . .
Fe1 Fe 0.50897(7) 0.47511(3) 0.63246(5) 0.0234(2) Uani 1 1 d . . .
Cu3 Cu 0.31925(6) 0.49112(3) 0.70358(5) 0.02709(19) Uani 1 1 d . . .
Fe3 Fe 0.35483(6) 0.47015(3) 0.52729(5) 0.0232(2) Uani 1 1 d . . .
Cu1 Cu 0.35519(6) 0.56438(3) 0.46648(5) 0.02828(19) Uani 1 1 d . . .
Cu2 Cu 0.44105(6) 0.42954(3) 0.38985(5) 0.02938(19) Uani 1 1 d . . .
S1 S 0.23512(11) 0.44269(5) 0.60500(10) 0.0250(3) Uani 1 1 d . . .
S2 S 0.39958(12) 0.54190(5) 0.60547(9) 0.0239(3) Uani 1 1 d . . .
S3 S 0.45822(12) 0.45040(5) 0.75664(9) 0.0254(3) Uani 1 1 d . . .
S4 S 0.47594(11) 0.41067(5) 0.54033(9) 0.0239(3) Uani 1 1 d . . .
S5 S 0.33580(11) 0.49496(5) 0.38670(9) 0.0250(3) Uani 1 1 d . . .
Cl1 Cl 0.60688(14) 0.26295(6) 0.75700(12) 0.0448(5) Uani 1 1 d . . .
Cl2 Cl 0.55218(15) 0.16429(6) 0.66408(13) 0.0494(5) Uani 1 1 d . . .
Cl3 Cl 0.36931(16) 0.15930(6) 0.53043(12) 0.0488(5) Uani 1 1 d . . .
Cl4 Cl 0.24010(15) 0.25151(6) 0.49157(12) 0.0487(5) Uani 1 1 d . . .
P1 P 0.28363(13) 0.36377(6) 0.76898(11) 0.0295(4) Uani 1 1 d . . .
P2 P 0.25211(14) 0.54787(6) 0.77897(11) 0.0345(4) Uani 1 1 d . . .
P3 P 0.37626(14) 0.36684(6) 0.31852(12) 0.0358(4) Uani 1 1 d . . .
P4 P 0.24893(15) 0.62205(7) 0.42635(12) 0.0380(5) Uani 1 1 d . . .
O1 O 0.4746(3) 0.34404(14) 0.6946(2) 0.0251(9) Uani 1 1 d . . .
O2 O 0.3202(3) 0.33935(14) 0.5872(2) 0.0269(10) Uani 1 1 d . . .
C1 C 0.4550(5) 0.3009(2) 0.6598(4) 0.0260(14) Uani 1 1 d . . .
C2 C 0.5089(5) 0.2597(2) 0.6799(4) 0.0297(15) Uani 1 1 d . . .
C3 C 0.4827(5) 0.2158(2) 0.6400(4) 0.0330(16) Uani 1 1 d . . .
C4 C 0.4008(5) 0.2136(2) 0.5808(4) 0.0314(16) Uani 1 1 d . . .
C5 C 0.3447(5) 0.2548(2) 0.5612(4) 0.0306(15) Uani 1 1 d . . .
C6 C 0.3719(5) 0.2988(2) 0.6000(4) 0.0270(14) Uani 1 1 d . . .
C7 C 0.1986(5) 0.3160(2) 0.7304(4) 0.0374(17) Uani 1 1 d . . .
H7A H 0.2367 0.2906 0.7049 0.045 Uiso 1 1 calc R . .
H7B H 0.1715 0.3013 0.7792 0.045 Uiso 1 1 calc R . .
C8 C 0.1132(5) 0.3301(3) 0.6670(5) 0.0458(19) Uani 1 1 d . . .
H8A H 0.1383 0.3467 0.6190 0.055 Uiso 1 1 calc R . .
H8B H 0.0699 0.3529 0.6932 0.055 Uiso 1 1 calc R . .
C9 C 0.0539(6) 0.2854(3) 0.6355(6) 0.065(3) Uani 1 1 d . . .
H9A H 0.0967 0.2629 0.6094 0.097 Uiso 1 1 calc R . .
H9B H -0.0004 0.2954 0.5941 0.097 Uiso 1 1 calc R . .
H9C H 0.0275 0.2695 0.6828 0.097 Uiso 1 1 calc R . .
C10 C 0.2111(5) 0.4047(2) 0.8272(4) 0.0375(17) Uani 1 1 d . . .
H10A H 0.2551 0.4305 0.8522 0.045 Uiso 1 1 calc R . .
H10B H 0.1609 0.4203 0.7869 0.045 Uiso 1 1 calc R . .
C11 C 0.1588(7) 0.3817(3) 0.8973(5) 0.053(2) Uani 1 1 d . . .
H11A H 0.1174 0.3546 0.8734 0.064 Uiso 1 1 calc R . .
H11B H 0.2089 0.3680 0.9400 0.064 Uiso 1 1 calc R . .
C12 C 0.0946(7) 0.4171(3) 0.9399(6) 0.067(3) Uani 1 1 d . . .
H12A H 0.1340 0.4451 0.9605 0.101 Uiso 1 1 calc R . .
H12B H 0.0684 0.4009 0.9871 0.101 Uiso 1 1 calc R . .
H12C H 0.0402 0.4279 0.8995 0.101 Uiso 1 1 calc R . .
C13 C 0.4349(7) 0.3086(3) 0.3582(6) 0.064(3) Uani 1 1 d . . .
H13A H 0.5065 0.3113 0.3552 0.077 Uiso 1 1 calc R . .
H13B H 0.4250 0.3054 0.4182 0.077 Uiso 1 1 calc R . .
C15 C 0.2961(6) 0.6832(3) 0.4550(6) 0.058(2) Uani 1 1 d . . .
H15A H 0.3184 0.6829 0.5158 0.069 Uiso 1 1 calc R . .
H15B H 0.3550 0.6886 0.4256 0.069 Uiso 1 1 calc R . .
C16 C 0.1317(5) 0.5390(3) 0.8136(5) 0.0431(18) Uani 1 1 d . . .
H16A H 0.1344 0.5105 0.8513 0.052 Uiso 1 1 calc R . .
H16B H 0.1156 0.5676 0.8467 0.052 Uiso 1 1 calc R . .
C17 C 0.0504(6) 0.5314(3) 0.7440(5) 0.056(2) Uani 1 1 d . . .
H17A H 0.0658 0.5027 0.7108 0.068 Uiso 1 1 calc R . .
H17B H 0.0468 0.5599 0.7063 0.068 Uiso 1 1 calc R . .
C18 C 0.3272(6) 0.5651(3) 0.8755(5) 0.049(2) Uani 1 1 d . . .
H18A H 0.3917 0.5767 0.8612 0.059 Uiso 1 1 calc R . .
H18B H 0.2949 0.5924 0.9017 0.059 Uiso 1 1 calc R . .
C19 C 0.3441(6) 0.5247(3) 0.9385(5) 0.055(2) Uani 1 1 d . . .
H19A H 0.3754 0.4971 0.9126 0.066 Uiso 1 1 calc R . .
H19B H 0.2800 0.5136 0.9547 0.066 Uiso 1 1 calc R . .
C20 C 0.2396(6) 0.6050(3) 0.7200(5) 0.049(2) Uani 1 1 d . . .
H20A H 0.3054 0.6137 0.7046 0.059 Uiso 1 1 calc R . .
H20B H 0.1972 0.5986 0.6671 0.059 Uiso 1 1 calc R . .
C21 C 0.1996(8) 0.6482(3) 0.7594(6) 0.074(3) Uani 1 1 d . . .
H21A H 0.2432 0.6567 0.8106 0.088 Uiso 1 1 calc R . .
H21B H 0.1341 0.6402 0.7764 0.088 Uiso 1 1 calc R . .
C22 C 0.1902(9) 0.6920(3) 0.7006(6) 0.088(4) Uani 1 1 d . . .
H22A H 0.2541 0.6990 0.6811 0.132 Uiso 1 1 calc R . .
H22B H 0.1683 0.7202 0.7307 0.132 Uiso 1 1 calc R . .
H22C H 0.1421 0.6849 0.6523 0.132 Uiso 1 1 calc R . .
C23 C 0.3610(5) 0.3290(2) 0.8488(4) 0.0383(17) Uani 1 1 d . . .
H23A H 0.3172 0.3128 0.8853 0.046 Uiso 1 1 calc R . .
H23B H 0.3944 0.3032 0.8197 0.046 Uiso 1 1 calc R . .
C24 C 0.4375(6) 0.3560(3) 0.9037(5) 0.054(2) Uani 1 1 d . . .
H24A H 0.4056 0.3823 0.9329 0.064 Uiso 1 1 calc R . .
H24B H 0.4841 0.3711 0.8685 0.064 Uiso 1 1 calc R . .
C25 C 0.4104(7) 0.5412(4) 1.0181(6) 0.077(3) Uani 1 1 d . . .
H25A H 0.4750 0.5506 1.0027 0.115 Uiso 1 1 calc R . .
H25B H 0.4180 0.5145 1.0585 0.115 Uiso 1 1 calc R . .
H25C H 0.3800 0.5689 1.0434 0.115 Uiso 1 1 calc R . .
C26 C 0.2459(6) 0.3593(3) 0.3201(6) 0.079(3) Uani 1.10 1 d P . .
H26 H 0.2060 0.3468 0.2728 0.095 Uiso 1.10 1 calc PR . .
C27 C 0.2040(6) 0.3728(3) 0.3948(5) 0.058(2) Uani 1 1 d . . .
H27A H 0.2097 0.4084 0.4008 0.069 Uiso 1 1 calc R . .
H27B H 0.2449 0.3583 0.4431 0.069 Uiso 1 1 calc R . .
C28 C 0.0989(6) 0.3593(3) 0.4018(5) 0.051(2) Uani 1 1 d . . .
H28A H 0.0560 0.3759 0.3579 0.077 Uiso 1 1 calc R . .
H28B H 0.0811 0.3690 0.4570 0.077 Uiso 1 1 calc R . .
H28C H 0.0909 0.3242 0.3952 0.077 Uiso 1 1 calc R . .
C29 C 0.3953(8) 0.3648(3) 0.2063(5) 0.073(3) Uani 1 1 d . . .
H29A H 0.4598 0.3496 0.2010 0.088 Uiso 1 1 calc R . .
H29B H 0.3442 0.3437 0.1767 0.088 Uiso 1 1 calc R . .
C30 C 0.1345(7) 0.6180(3) 0.4785(7) 0.070(3) Uani 1 1 d . . .
H30A H 0.1418 0.6386 0.5293 0.084 Uiso 1 1 calc R . .
H30B H 0.0793 0.6311 0.4401 0.084 Uiso 1 1 calc R . .
C31 C 0.1075(6) 0.5641(3) 0.5050(6) 0.064(2) Uani 1 1 d . . .
H31A H 0.1655 0.5490 0.5372 0.077 Uiso 1 1 calc R . .
H31B H 0.0537 0.5652 0.5414 0.077 Uiso 1 1 calc R . .
C32 C 0.2046(8) 0.6239(4) 0.3169(6) 0.091(4) Uani 1 1 d . . .
H32 H 0.1378 0.6304 0.2976 0.109 Uiso 1 1 calc R . .
C33 C 0.2759(8) 0.6151(4) 0.2614(6) 0.085(4) Uani 1 1 d . . .
H33A H 0.3014 0.5818 0.2725 0.102 Uiso 1 1 calc R . .
H33B H 0.3313 0.6376 0.2764 0.102 Uiso 1 1 calc R . .
C34 C 0.2314(9) 0.7258(3) 0.4385(7) 0.093(4) Uani 1 1 d . . .
H34A H 0.1708 0.7215 0.4660 0.111 Uiso 1 1 calc R . .
H34B H 0.2125 0.7292 0.3774 0.111 Uiso 1 1 calc R . .
C35 C 0.2854(10) 0.7717(3) 0.4724(9) 0.122(5) Uani 1 1 d . . .
H35A H 0.3136 0.7662 0.5304 0.183 Uiso 1 1 calc R . .
H35B H 0.2390 0.7988 0.4706 0.183 Uiso 1 1 calc R . .
H35C H 0.3380 0.7794 0.4378 0.183 Uiso 1 1 calc R . .
C36 C 0.3920(8) 0.4147(4) 0.1617(6) 0.076(3) Uani 1 1 d . . .
H36A H 0.4389 0.4369 0.1938 0.091 Uiso 1 1 calc R . .
H36B H 0.4135 0.4106 0.1052 0.091 Uiso 1 1 calc R . .
C37 C -0.0489(6) 0.5240(3) 0.7762(6) 0.072(3) Uani 1 1 d . . .
H37A H -0.0470 0.4947 0.8107 0.108 Uiso 1 1 calc R . .
H37B H -0.0997 0.5206 0.7286 0.108 Uiso 1 1 calc R . .
H37C H -0.0639 0.5521 0.8101 0.108 Uiso 1 1 calc R . .
C38 C 0.4940(7) 0.3233(3) 0.9686(5) 0.062(2) Uani 1 1 d . . .
H38A H 0.4487 0.3097 1.0056 0.093 Uiso 1 1 calc R . .
H38B H 0.5448 0.3423 1.0018 0.093 Uiso 1 1 calc R . .
H38C H 0.5249 0.2970 0.9401 0.093 Uiso 1 1 calc R . .
C39 C 0.0780(7) 0.5357(4) 0.4330(7) 0.095(4) Uani 1 1 d . . .
H39A H 0.0251 0.5523 0.3981 0.143 Uiso 1 1 calc R . .
H39B H 0.0544 0.5041 0.4504 0.143 Uiso 1 1 calc R . .
H39C H 0.1340 0.5309 0.4008 0.143 Uiso 1 1 calc R . .
C40 C 0.2947(9) 0.4365(5) 0.1535(9) 0.118(5) Uani 1 1 d . . .
H40A H 0.2512 0.4186 0.1119 0.177 Uiso 1 1 calc R . .
H40B H 0.2992 0.4703 0.1354 0.177 Uiso 1 1 calc R . .
H40C H 0.2681 0.4355 0.2078 0.177 Uiso 1 1 calc R . .
C41 C 0.4009(9) 0.2634(4) 0.3156(8) 0.104(4) Uani 1 1 d . . .
H41A H 0.4039 0.2662 0.2544 0.125 Uiso 1 1 calc R . .
H41B H 0.3323 0.2562 0.3256 0.125 Uiso 1 1 calc R . .
C42 C 0.4723(11) 0.2221(4) 0.3538(8) 0.135(6) Uani 1 1 d . . .
H42A H 0.5317 0.2367 0.3828 0.203 Uiso 1 1 calc R . .
H42B H 0.4901 0.2011 0.3087 0.203 Uiso 1 1 calc R . .
H42C H 0.4391 0.2029 0.3937 0.203 Uiso 1 1 calc R . .
C43 C 0.2464(9) 0.6195(5) 0.1664(6) 0.112(5) Uani 1 1 d . . .
H43A H 0.1992 0.5940 0.1480 0.168 Uiso 1 1 calc R . .
H43B H 0.3049 0.6162 0.1368 0.168 Uiso 1 1 calc R . .
H43C H 0.2163 0.6513 0.1539 0.168 Uiso 1 1 calc R . .
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 O2 2.109(4) . ?
Mo1 O1 2.111(4) . ?
Mo1 S3 2.3321(16) . ?
Mo1 S1 2.3322(16) . ?
Mo1 S4 2.3772(16) . ?
Mo1 P1 2.5942(18) . ?
Fe1 S3 2.2852(18) . ?
Fe1 S4 2.3258(17) . ?
Fe1 S5 2.3324(18) 3_666 ?
Fe1 S2 2.3853(17) . ?
Fe1 Cu2 2.7532(12) 3_666 ?
Fe1 Cu1 2.7960(12) 3_666 ?
Cu3 P2 2.2378(19) . ?
Cu3 S1 2.2844(17) . ?
Cu3 S3 2.2927(18) . ?
Cu3 S2 2.4562(17) . ?
Fe3 S1 2.2947(18) . ?
Fe3 S4 2.3272(17) . ?
Fe3 S5 2.3446(17) . ?
Fe3 S2 2.3885(17) . ?
Cu1 P4 2.2050(19) . ?
Cu1 S5 2.3042(17) . ?
Cu1 S2 2.3305(17) . ?
Cu1 S4 2.4270(18) 3_666 ?
Cu1 Fe1 2.7960(12) 3_666 ?
Cu2 P3 2.2072(19) . ?
Cu2 S5 2.3079(17) . ?
Cu2 S2 2.3141(18) 3_666 ?
Cu2 S4 2.4652(17) . ?
Cu2 Fe1 2.7532(12) 3_666 ?
S2 Cu2 2.3141(18) 3_666 ?
S4 Cu1 2.4270(18) 3_666 ?
S5 Fe1 2.3324(18) 3_666 ?
Cl1 C2 1.725(6) . ?
Cl2 C3 1.732(6) . ?
Cl3 C4 1.736(6) . ?
Cl4 C5 1.720(7) . ?
P1 C7 1.822(7) . ?
P1 C10 1.827(7) . ?
P1 C23 1.841(7) . ?
P2 C16 1.814(8) . ?
P2 C18 1.827(8) . ?
P2 C20 1.838(7) . ?
P3 C26 1.800(9) . ?
P3 C29 1.849(9) . ?
P3 C13 1.879(9) . ?
P4 C32 1.795(9) . ?
P4 C15 1.849(8) . ?
P4 C30 1.859(9) . ?
O1 C1 1.329(7) . ?
O2 C6 1.328(7) . ?
C1 C2 1.376(8) . ?
C1 C6 1.407(9) . ?
C2 C3 1.398(9) . ?
C3 C4 1.389(9) . ?
C4 C5 1.388(9) . ?
C5 C6 1.399(8) . ?
C7 C8 1.514(9) . ?
C8 C9 1.531(10) . ?
C10 C11 1.535(10) . ?
C11 C12 1.526(10) . ?
C13 C41 1.473(13) . ?
C15 C34 1.479(12) . ?
C16 C17 1.503(10) . ?
C17 C37 1.520(12) . ?
C18 C19 1.506(11) . ?
C19 C25 1.552(11) . ?
C20 C21 1.480(11) . ?
C21 C22 1.532(11) . ?
C23 C24 1.492(10) . ?
C24 C38 1.523(10) . ?
C26 C27 1.434(11) . ?
C27 C28 1.503(10) . ?
C29 C36 1.551(13) . ?
C30 C31 1.602(12) . ?
C31 C39 1.418(13) . ?
C32 C33 1.413(13) . ?
C33 C43 1.538(13) . ?
C34 C35 1.536(14) . ?
C36 C40 1.457(14) . ?
C41 C42 1.581(15) . ?
