#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/48/2004846.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004846
loop_
_publ_author_name
'Gordon, J. C.'
'Fanwick, P. E.'
'Poli, R.'
_publ_section_title
'[(\h^5^-C~5~Me~5~)~2~Mo~2~(\m-I)~4~]^+^[FeI~4~]^{-^}.[(\h^5^-C~5~Me~5~)~2~Mo~2~I~2~(\m-I)~2~(\m-O)]'
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1098
_journal_page_last               1101
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Mo2 (C10 H15)2 I4]  [Fe I4]  , [Mo2 (C10 H15)2 I4 O1]'
_chemical_formula_sum            'C40 H60 Fe I12 Mo4 O'
_chemical_formula_weight         2519.38
_chemical_name_systematic
;
bis(pentamethylcyclopentadienyl)tetra(\m-iodo)dimolybdenum(III,IV)
tetraiodoferrate(III), inclusion complex with
bis(pentamethylcyclopentadienyl)di(\m-iodo)(\m-oxo)diiododimolybdenum(IV)
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_type_scat_source
International_Tables_for_X-Ray_Crystallography_(1974,_Vol._IV)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.295(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0939(7)
_cell_length_b                   15.464(4)
_cell_length_c                   16.854(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    20
_cell_measurement_theta_max      23
_cell_measurement_theta_min      19
_cell_volume                     3040.4(9)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    SHELXS86_(Sheldrick,_1985)
_diffrn_ambient_temperature      20
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4140
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  83
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.077
_exptl_absorpt_correction_T_max  0.2833
_exptl_absorpt_correction_T_min  0.1424
_exptl_absorpt_correction_type   refined_empirical_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.75
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.19
_refine_diff_density_min         -1.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.619
_refine_ls_hydrogen_treatment    'not refined, U = 1.3Ueq of bonding atom'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3198
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '1/[\sFo^2^ + (0.020Fo)^2^ + 1.000]'
_refine_ls_wR_factor_obs         0.063
_reflns_number_observed          3198
_reflns_number_total             4140
_reflns_observed_criterion       >3.0\s(I)
_[local]_cod_data_source_file    bk1202.cif
_[local]_cod_data_source_block   RPJG2
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
_[local]_cod_cif_authors_sg_Hall '-P 2y1'
_[local]_cod_chemical_formula_sum_orig 'C40 H60 Fe1 I12 Mo4 O1'
_cod_original_cell_volume        3040.5(14)
_cod_database_code               2004846
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,z
-x,-y,-z
-x,1/2+y,-z
loop_
_atom_site_label
_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_calc_flag
I(1) -0.17329(10) .12283(8) .38087(6) .0558(3) Uani ?
I(11) -.00759(10) .2500 .25322(9) .0431(4) Uani ?
I(12) -0.40782(10) .2500 .22749(9) .0438(4) Uani ?
I(21) .58640(13) .2500 .46977(9) .0908(8) Uani ?
I(22) .38782(11) .2500 .68095(8) .0526(4) Uani ?
I(23) .48674(10) .09349(7) .57687(8) .0726(4) Uani ?
I(31) .00373(13) .2500 .88158(11) .0644(5) Uani ?
I(32) .34553(13) .2500 .89677(10) .0696(5) Uani ?
I(33) .23559(11) .11593(9) 1.07091(9) .0786(4) Uani ?
Mo(1) -0.21411(8) .15894(7) .21330(7) .0287(3) Uani ?
Mo(21) .58933(12) .2500 .63337(9) .0258(4) Uani ?
Mo(22) .38679(12) .2500 .51708(9) .0267(4) Uani ?
Fe .2028(2) .2500 .98116(18) .0408(8) Uani ?
O(11) -0.2340(10) .2500 .1344(7) .029(3) Uani ?
C(11) -0.3063(12) .0777(10) .1015(9) .042(4) Uani ?
C(12) -0.3168(11) .0315(10) .1699(9) .041(4) Uani ?
C(13) -0.2060(12) .0009(9) .2124(9) .040(4) Uani ?
C(14) -0.1262(11) .0349(9) .1734(9) .041(4) Uani ?
C(15) -0.1894(11) .0819(9) .1022(8) .039(4) Uani ?
C(111) -0.4023(13) .1118(10) .0337(9) .048(4) Uani ?
C(121) -0.4234(13) .0045(11) .1922(11) .060(5) Uani ?
C(131) -0.1771(15) -.0655(10) .2799(11) .060(5) Uani ?
C(141) -.0017(13) .0164(11) .1944(12) .064(5) Uani ?
C(151) -0.1382(13) .1204(11) .0393(9) .053(4) Uani ?
C(211) .6901(17) .2500 .7720(12) .047(6) Uani ?
C(212) .7234(11) .1765(9) .7360(8) .037(4) Uani ?
C(213) .7747(10) .2039(9) .6734(8) .036(3) Uani ?
C(221) .1842(14) .2500 .4821(12) .039(5) Uani ?
C(222) .2217(11) .1762(9) .4476(9) .038(4) Uani ?
C(223) .2833(11) .2029(10) .3906(8) .038(3) Uani ?
C(2111) .6410(16) .2500 .8470(12) .056(7) Uani ?
C(2121) .7154(16) .0857(12) .7656(11) .069(5) Uani ?
C(2131) .8366(13) .1484(13) .6268(11) .068(5) Uani ?
C(2211) .1052(19) .2500 .5377(17) .067(8) Uani ?
C(2221) .1891(14) .0837(11) .4591(13) .067(6) Uani ?
C(2231) .3232(14) .1471(14) .3342(10) .069(5) Uani ?
H(1111) -0.4253 .0686 -0.0092 .0632 Uiso calc
H(1112) -0.3784 .1619 .0084 .0632 Uiso calc
H(1113) -0.4668 .1267 .0522 .0632 Uiso calc
H(1211) -0.4806 .0495 .1808 .0793 Uiso calc
H(1212) -0.4091 -0.0099 .2495 .0793 Uiso calc
H(1213) -0.4572 -0.0456 .1611 .0793 Uiso calc
H(1311) -0.1101 -0.0499 .3205 .0765 Uiso calc
H(1312) -0.1680 -0.1201 .2575 .0765 Uiso calc
H(1313) -0.2399 -0.0689 .3053 .0765 Uiso calc
H(1411) .0271 .0078 .2531 .0819 Uiso calc
H(1412) .0399 .0633 .1794 .0819 Uiso calc
H(1413) .0140 -0.0348 .1679 .0819 Uiso calc
H(1511) -0.1799 .1673 .0136 .0733 Uiso calc
H(1512) -0.1299 .0776 .0009 .0733 Uiso calc
H(1513) -0.0600 .1402 .0672 .0733 Uiso calc
H(21111) .5603 .2500 .8299 .0766 Uiso calc
H(21112) .6674 .3001 .8794 .0766 Uiso calc
H(21211) .7148 .0462 .7236 .0876 Uiso calc
H(21212) .6437 .0804 .7813 .0876 Uiso calc
H(21213) .7761 .0750 .8125 .0876 Uiso calc
H(21311) .9174 .1591 .6434 .0892 Uiso calc
H(21312) .8109 .1607 .5682 .0892 Uiso calc
H(21313) .8242 .0882 .6335 .0892 Uiso calc
H(22111) .0270 .2500 .5076 .0803 Uiso calc
H(22112) .1190 .3001 .5730 .0803 Uiso calc
H(22211) .1110 .0724 .4351 .0843 Uiso calc
H(22212) .2078 .0686 .5164 .0843 Uiso calc
H(22213) .2334 .0439 .4339 .0843 Uiso calc
H(22311) .2597 .1212 .2951 .0905 Uiso calc
H(22312) .3695 .1008 .3642 .0905 Uiso calc
H(22313) .3677 .1785 .3058 .0905 Uiso calc
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I(1) 0.0760(6) 0.0560(6) 0.0362(4) 0.0027(6) 0.0163(4) 0.0107(5)
I(11) 0.0275(5) 0.0406(7) 0.0581(8) 0.0000 0.0058(5) 0.0000
I(12) 0.0332(5) 0.0467(8) 0.0566(7) 0.0000 0.0208(5) 0.0000
I(21) 0.0406(7) 0.202(2) 0.0334(7) 0.0000 0.0164(5) 0.0000
I(22) 0.0368(6) 0.0887(11) 0.0345(6) 0.0000 0.0134(5) 0.0000
I(23) 0.0747(7) 0.0288(5) 0.0875(8) 0.0151(5) -0.0256(6) -0.0184(6)
I(31) 0.0421(7) 0.0729(11) 0.0711(10) 0.0000 0.0023(7) 0.0000
I(32) 0.0515(7) 0.1088(14) 0.0551(8) 0.0000 0.0256(6) 0.0000
I(33) 0.0775(7) 0.0663(7) 0.0937(8) 0.0010(6) 0.0257(6) 0.0341(6)
Mo(1) 0.0287(4) 0.0263(6) 0.0319(5) -0.0005(5) 0.0097(4) 0.0024(5)
Mo(21) 0.0262(6) 0.0242(8) 0.0274(7) 0.0000 0.0080(5) 0.0000
Mo(22) 0.0286(7) 0.0232(8) 0.0277(7) 0.0000 0.0064(5) 0.0000
Fe 0.0375(12) 0.0434(17) 0.0441(14) 0.0000 0.0152(10) 0.0000
O(11) 0.041(6) 0.008(5) 0.042(6) 0.0000 0.019(4) 0.0000
C(11) 0.044(7) 0.035(8) 0.042(7) 0.005(7) 0.004(6) 0.000(7)
C(12) 0.049(7) 0.032(8) 0.047(7) -0.008(6) 0.019(5) -0.002(7)
C(13) 0.047(7) 0.027(7) 0.048(7) -0.001(6) 0.013(5) 0.004(7)
C(14) 0.041(6) 0.033(8) 0.051(7) 0.002(6) 0.018(5) -0.008(7)
C(15) 0.050(6) 0.024(7) 0.048(7) 0.002(6) 0.021(5) -0.004(6)
C(111) 0.064(8) 0.032(8) 0.042(7) -0.001(7) 0.005(6) -0.004(7)
C(121) 0.049(7) 0.050(10) 0.081(10) -0.013(7) 0.020(7) 0.018(9)
C(131) 0.075(10) 0.028(8) 0.073(10) 0.001(8) 0.012(8) 0.021(8)
C(141) 0.054(8) 0.035(9) 0.104(12) 0.011(7) 0.022(8) 0.013(9)
C(151) 0.077(8) 0.039(8) 0.055(7) 0.008(7) 0.040(5) 0.005(7)
C(211) 0.038(10) 0.073(15) 0.028(9) 0.0000 0.004(8) 0.0000
C(212) 0.033(6) 0.034(8) 0.037(7) -0.004(6) -0.001(5) 0.004(6)
C(213) 0.027(5) 0.037(7) 0.042(7) 0.012(6) 0.005(5) -0.003(7)
C(221) 0.027(8) 0.054(13) 0.038(9) 0.0000 0.013(7) 0.0000
C(222) 0.036(6) 0.031(7) 0.045(7) -0.007(6) 0.006(5) 0.004(6)
C(223) 0.036(6) 0.041(7) 0.034(6) -0.004(6) 0.008(5) -0.003(7)
C(2111) 0.027(9) 0.11(2) 0.023(9) 0.0000 0.001(7) 0.0000
C(2121) 0.070(10) 0.059(10) 0.065(10) -0.007(9) -0.003(8) 0.032(9)
C(2131) 0.043(7) 0.081(12) 0.078(11) 0.026(8) 0.015(7) -0.012(10)
C(2211) 0.036(11) 0.083(18) 0.076(16) 0.0000 0.005(11) 0.0000
C(2221) 0.056(8) 0.043(9) 0.092(12) -0.025(8) 0.000(9) -0.002(10)
C(2231) 0.059(8) 0.095(13) 0.048(8) 0.024(9) 0.005(7) -0.028(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Mo(1) I(11) Mo(1) . 2 60.61(5) yes
Mo(1) I(12) Mo(1) . 2 60.46(5) yes
I(1) Mo(1) I(11) . . 87.07(5) yes
I(1) Mo(1) I(12) . . 86.72(5) yes
I(1) Mo(1) Mo(1) . 2 101.54(4) ?
I(1) Mo(1) O(11) . . 144.0(3) yes
I(1) Mo(1) C(11) . . 129.7(4) ?
I(1) Mo(1) C(12) . . 94.9(4) ?
I(1) Mo(1) C(13) . . 79.0(4) ?
I(1) Mo(1) C(14) . . 98.7(4) ?
I(1) Mo(1) C(15) . . 133.8(4) ?
I(11) Mo(1) I(12) . . 116.22(5) yes
I(11) Mo(1) Mo(1) . 2 59.69(3) ?
I(11) Mo(1) O(11) . . 74.7(4) yes
I(11) Mo(1) C(11) . . 133.2(4) ?
I(11) Mo(1) C(12) . . 150.1(4) ?
I(11) Mo(1) C(13) . . 118.1(3) ?
I(11) Mo(1) C(14) . . 92.1(3) ?
I(11) Mo(1) C(15) . . 99.1(4) ?
I(12) Mo(1) Mo(1) . 2 59.77(3) ?
I(12) Mo(1) O(11) . . 74.6(3) yes
I(12) Mo(1) C(11) . . 96.3(4) ?
I(12) Mo(1) C(12) . . 93.6(4) ?
I(12) Mo(1) C(13) . . 122.6(3) ?
I(12) Mo(1) C(14) . . 151.5(4) ?
I(12) Mo(1) C(15) . . 128.4(4) ?
Mo(1) Mo(1) O(11) 2 . 42.4(3) ?
Mo(1) Mo(1) C(11) 2 . 123.2(4) ?
Mo(1) Mo(1) C(12) 2 . 147.3(4) ?
Mo(1) Mo(1) C(13) 2 . 177.6(3) ?
Mo(1) Mo(1) C(14) 2 . 143.9(4) ?
Mo(1) Mo(1) C(15) 2 . 121.1(4) ?
O(11) Mo(1) C(11) . . 83.5(5) ?
O(11) Mo(1) C(12) . . 116.4(5) ?
O(11) Mo(1) C(13) . . 137.0(5) ?
O(11) Mo(1) C(14) . . 112.5(5) ?
O(11) Mo(1) C(15) . . 80.5(5) ?
C(11) Mo(1) C(12) . . 34.8(5) ?
C(11) Mo(1) C(13) . . 57.3(5) ?
C(11) Mo(1) C(14) . . 58.8(5) ?
C(11) Mo(1) C(15) . . 35.8(5) ?
C(12) Mo(1) C(13) . . 34.5(5) ?
C(12) Mo(1) C(14) . . 58.1(5) ?
C(12) Mo(1) C(15) . . 58.8(5) ?
C(13) Mo(1) C(14) . . 33.8(5) ?
C(13) Mo(1) C(15) . . 57.6(5) ?
C(14) Mo(1) C(15) . . 35.8(5) ?
Mo(1) O(11) Mo(1) . 2 95.1(6) yes
Mo(1) C(11) C(12) . . 74.4(9) ?
Mo(1) C(11) C(15) . . 72.5(8) ?
Mo(1) C(11) C(111) . . 123.1(10) ?
C(12) C(11) C(15) . . 109.1(13) ?
C(12) C(11) C(111) . . 126.4(14) ?
C(15) C(11) C(111) . . 124.3(14) ?
Mo(1) C(12) C(11) . . 70.7(8) ?
Mo(1) C(12) C(13) . . 76.8(9) ?
Mo(1) C(12) C(121) . . 125.3(12) ?
C(11) C(12) C(13) . . 108.0(12) ?
C(11) C(12) C(121) . . 128.7(14) ?
C(13) C(12) C(121) . . 122.7(14) ?
Mo(1) C(13) C(12) . . 68.7(8) ?
Mo(1) C(13) C(14) . . 70.3(8) ?
Mo(1) C(13) C(131) . . 132.8(12) ?
C(12) C(13) C(14) . . 108.1(13) ?
C(12) C(13) C(131) . . 127.5(14) ?
C(14) C(13) C(131) . . 123.9(14) ?
Mo(1) C(14) C(13) . . 75.8(9) ?
Mo(1) C(14) C(15) . . 69.5(8) ?
Mo(1) C(14) C(141) . . 126.2(11) ?
C(13) C(14) C(15) . . 107.5(12) ?
C(13) C(14) C(141) . . 126.6(15) ?
C(15) C(14) C(141) . . 125.4(14) ?
Mo(1) C(15) C(11) . . 71.7(8) ?
Mo(1) C(15) C(14) . . 74.8(8) ?
Mo(1) C(15) C(151) . . 122.7(10) ?
C(11) C(15) C(14) . . 107.1(13) ?
C(11) C(15) C(151) . . 128.2(14) ?
C(14) C(15) C(151) . . 124.6(13) ?
Mo(21) I(21) Mo(22) . . 59.09(5) yes
Mo(21) I(22) Mo(22) . . 58.68(5) yes
Mo(21) I(23) Mo(22) . . 58.36(5) yes
I(21) Mo(21) I(22) . . 120.86(7) yes
I(21) Mo(21) I(23) . . 76.65(5) yes
I(21) Mo(21) I(23) . 2 76.65(5) ?
I(21) Mo(21) Mo(22) . . 60.21(6) ?
I(21) Mo(21) C(211) . . 150.4(5) ?
I(21) Mo(21) C(212) . . 124.5(4) ?
I(21) Mo(21) C(212) . 2 124.5(4) ?
I(21) Mo(21) C(213) . . 92.8(4) ?
I(21) Mo(21) C(213) . 2 92.8(4) ?
I(22) Mo(21) I(23) . . 75.54(5) yes
I(22) Mo(21) I(23) . 2 75.54(5) ?
I(22) Mo(21) Mo(22) . . 60.65(5) ?
I(22) Mo(21) C(211) . . 88.7(5) ?
I(22) Mo(21) C(212) . . 106.2(4) ?
I(22) Mo(21) C(212) . 2 106.2(4) ?
I(22) Mo(21) C(213) . . 142.1(4) ?
I(22) Mo(21) C(213) . 2 142.1(4) ?
I(23) Mo(21) I(23) . 2 121.69(7) yes
I(23) Mo(21) Mo(22) . . 60.86(4) ?
I(23) Mo(21) C(211) . . 114.36(15) ?
I(23) Mo(21) C(212) . . 89.4(4) ?
I(23) Mo(21) C(212) . 2 147.3(4) ?
I(23) Mo(21) C(213) . . 98.3(4) ?
I(23) Mo(21) C(213) . 2 133.7(4) ?
Mo(22) Mo(21) C(211) . . 149.3(5) ?
Mo(22) Mo(21) C(212) . . 149.1(3) ?
Mo(22) Mo(21) C(212) . 2 149.1(3) ?
Mo(22) Mo(21) C(213) . . 147.9(4) ?
Mo(22) Mo(21) C(213) . 2 147.9(4) ?
C(211) Mo(21) C(212) . . 34.9(4) ?
C(211) Mo(21) C(212) . 2 34.9(4) ?
C(211) Mo(21) C(213) . . 59.4(6) ?
C(211) Mo(21) C(213) . 2 59.4(6) ?
C(212) Mo(21) C(212) . 2 58.4(7) ?
C(212) Mo(21) C(213) . . 35.9(5) ?
C(212) Mo(21) C(213) . 2 59.7(5) ?
C(213) Mo(21) C(213) . 2 36.5(8) ?
I(21) Mo(22) I(22) . . 121.38(7) yes
I(21) Mo(22) I(23) . . 76.84(5) yes
I(21) Mo(22) I(23) . 2 76.84(5) ?
I(21) Mo(22) Mo(21) . . 60.71(6) ?
I(21) Mo(22) C(221) . . 149.8(5) ?
I(21) Mo(22) C(222) . . 124.0(4) ?
I(21) Mo(22) C(222) . 2 124.0(4) ?
I(21) Mo(22) C(223) . . 92.1(3) ?
I(21) Mo(22) C(223) . 2 92.1(3) ?
I(22) Mo(22) I(23) . . 75.51(5) yes
I(22) Mo(22) I(23) . 2 75.51(5) ?
I(22) Mo(22) Mo(21) . . 60.67(5) ?
I(22) Mo(22) C(221) . . 88.9(5) ?
I(22) Mo(22) C(222) . . 106.2(4) ?
I(22) Mo(22) C(222) . 2 106.2(4) ?
I(22) Mo(22) C(223) . . 142.2(4) ?
I(22) Mo(22) C(223) . 2 142.2(4) ?
I(23) Mo(22) I(23) . 2 121.54(7) yes
I(23) Mo(22) Mo(21) . . 60.78(4) ?
I(23) Mo(22) C(221) . . 114.48(15) ?
I(23) Mo(22) C(222) . . 89.3(4) ?
I(23) Mo(22) C(222) . 2 147.5(4) ?
I(23) Mo(22) C(223) . . 98.0(4) ?
I(23) Mo(22) C(223) . 2 134.0(4) ?
Mo(21) Mo(22) C(221) . . 149.5(5) ?
Mo(21) Mo(22) C(222) . . 149.0(4) ?
Mo(21) Mo(22) C(222) . 2 149.0(4) ?
Mo(21) Mo(22) C(223) . . 147.6(4) ?
Mo(21) Mo(22) C(223) . 2 147.6(4) ?
C(221) Mo(22) C(222) . . 34.9(4) ?
C(221) Mo(22) C(222) . 2 34.9(4) ?
C(221) Mo(22) C(223) . . 59.4(6) ?
C(221) Mo(22) C(223) . 2 59.4(6) ?
C(222) Mo(22) C(222) . 2 58.7(7) ?
C(222) Mo(22) C(223) . . 35.9(5) ?
C(222) Mo(22) C(223) . 2 60.1(5) ?
C(223) Mo(22) C(223) . 2 37.1(8) ?
Mo(21) C(211) C(212) . . 72.5(10) ?
Mo(21) C(211) C(212) . 2 72.5(10) ?
Mo(21) C(211) C(2111) . . 127.8(14) ?
C(212) C(211) C(212) . 2 109.0(18) ?
C(212) C(211) C(2111) . . 125.3(9) ?
Mo(21) C(212) C(211) . . 72.6(10) ?
Mo(21) C(212) C(213) . . 70.0(7) ?
Mo(21) C(212) C(2121) . . 127.5(10) ?
C(211) C(212) C(213) . . 108.2(13) ?
C(211) C(212) C(2121) . . 124.4(15) ?
C(213) C(212) C(2121) . . 127.2(15) ?
Mo(21) C(213) C(212) . . 74.1(7) ?
Mo(21) C(213) C(213) . 2 71.8(4) ?
Mo(21) C(213) C(2131) . . 128.0(11) ?
C(212) C(213) C(213) . 2 107.3(8) ?
C(212) C(213) C(2131) . . 126.6(15) ?
C(213) C(213) C(2131) 2 . 125.2(11) ?
Mo(22) C(221) C(222) . . 71.2(9) ?
Mo(22) C(221) C(222) . 2 71.2(9) ?
Mo(22) C(221) C(2211) . . 129.2(15) ?
C(222) C(221) C(222) . 2 108.3(17) ?
C(222) C(221) C(2211) . . 125.7(8) ?
Mo(22) C(222) C(221) . . 73.9(9) ?
Mo(22) C(222) C(223) . . 70.4(8) ?
Mo(22) C(222) C(2221) . . 128.2(11) ?
C(221) C(222) C(223) . . 109.0(13) ?
C(221) C(222) C(2221) . . 126.3(14) ?
C(223) C(222) C(2221) . . 124.2(15) ?
Mo(22) C(223) C(222) . . 73.7(8) ?
Mo(22) C(223) C(223) . 2 71.4(4) ?
Mo(22) C(223) C(2231) . . 127.1(10) ?
C(222) C(223) C(223) . 2 106.9(9) ?
C(222) C(223) C(2231) . . 126.1(16) ?
C(223) C(223) C(2231) 2 . 126.4(11) ?
I(31) Fe I(32) . . 107.37(13) yes
I(31) Fe I(33) . . 111.42(8) yes
I(31) Fe I(33) . 2 111.42(8) yes
I(32) Fe I(33) . . 108.39(8) yes
I(32) Fe I(33) . 2 108.39(8) yes
I(33) Fe I(33) . 2 109.73(14) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) Mo(1) . 2.7923(15) yes
I(11) Mo(1) . 2.7906(15) yes
I(12) Mo(1) . 2.7971(15) yes
Mo(1) Mo(1) 2 2.816(2) yes
Mo(1) O(11) . 1.908(9) yes
Mo(1) C(11) . 2.294(15) yes
Mo(1) C(12) . 2.341(15) yes
Mo(1) C(13) . 2.446(15) yes
Mo(1) C(14) . 2.375(14) yes
Mo(1) C(15) . 2.305(14) yes
C(11) C(12) . 1.39(2) ?
C(11) C(15) . 1.41(2) ?
C(11) C(111) . 1.49(2) ?
C(12) C(13) . 1.42(2) ?
C(12) C(121) . 1.50(2) ?
C(13) C(14) . 1.40(2) ?
C(13) C(131) . 1.50(2) ?
C(14) C(15) . 1.44(2) ?
C(14) C(141) . 1.48(2) ?
C(15) C(151) . 1.49(2) ?
I(21) Mo(21) . 2.748(2) yes
I(21) Mo(22) . 2.735(2) yes
I(22) Mo(21) . 2.7592(19) yes
I(22) Mo(22) . 2.759(2) yes
I(23) Mo(21) . 2.7715(14) yes
I(23) Mo(22) . 2.7735(13) yes
Mo(21) Mo(22) . 2.704(2) yes
Mo(21) C(211) . 2.33(2) yes
Mo(21) C(212) . 2.331(14) yes
Mo(21) C(213) . 2.278(12) yes
Mo(22) C(221) . 2.364(18) yes
Mo(22) C(222) . 2.330(14) yes
Mo(22) C(223) . 2.287(14) yes
C(211) C(212) . 1.397(19) ?
C(211) C(2111) . 1.53(3) ?
C(212) C(213) . 1.42(2) ?
C(212) C(2121) . 1.50(2) ?
C(213) C(213) 2 1.43(3) ?
C(213) C(2131) . 1.49(2) ?
C(221) C(222) . 1.409(19) ?
C(221) C(2211) . 1.50(3) ?
C(222) C(223) . 1.42(2) ?
C(222) C(2221) . 1.51(2) ?
C(223) C(223) 2 1.46(3) ?
C(223) C(2231) . 1.46(2) ?
I(31) Fe . 2.546(3) yes
I(32) Fe . 2.510(3) yes
I(33) Fe . 2.535(2) yes