#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:29:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179330 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/27/4322731.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_4322731
loop_
_publ_author_name
'Stéphane Golhen'
'Lahcène Ouahab'
'Daniel Grandjean'
'Philippe Molinié'
_publ_section_title
;
 Preparation, Crystal Structures, and Magnetic and ESR Properties of
 Molecular Assemblies of Ferrocenium Derivatives and Paramagnetic
 Polyoxometalates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1499
_journal_page_last               1506
_journal_paper_doi               10.1021/ic971221h
_journal_volume                  37
_journal_year                    1998
_chemical_formula_structural     '[Cr(OH)6Mo6O18] [Fe(C5(CH3)5)2]3 20H2O'
_chemical_formula_sum            'C60 H136 Cr Fe3 Mo6 O44'
_chemical_formula_weight         2356.88
_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                101.55(2)
_cell_angle_beta                 105.82(2)
_cell_angle_gamma                110.23(2)
_cell_formula_units_Z            1
_cell_length_a                   12.489(3)
_cell_length_b                   14.113(3)
_cell_length_c                   15.662(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.42
_cell_measurement_theta_min      4.46
_cell_volume                     2355.8(12)
_computing_cell_refinement       'Nonius CAD4'
_computing_data_collection       'Nonius CAD4'
_computing_data_reduction        MolEN
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius 4 circle diffractometer'
_diffrn_measurement_method       θ-2θ
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9777
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         1.43
_diffrn_standards_decay_%        +2.9
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.9994
_exptl_absorpt_correction_T_min  0.8102
_exptl_absorpt_correction_type   'Semi empirical \y-scan'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_description       'Green octaedron'
_exptl_crystal_F_000             1202
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       0.0109(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.001
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         9296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.041
_refine_ls_R_factor_all          0.1144
_refine_ls_R_factor_obs          0.0432
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0532P)²+5.0958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1223
_refine_ls_wR_factor_obs         0.0968
_reflns_number_observed          5598
_reflns_number_total             9298
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971221h_2.cif
_cod_data_source_block           fecr(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+5.0958P] 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^)+(0.0532P)^2^+5.0958P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2355.7(9)
_cod_database_code               4322731
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
Mo1 Mo 0.09892(5) 0.21414(4) 0.18563(4) 0.0295(2) Uani 1 d . .
Mo2 Mo 0.23108(5) 0.22815(4) 0.02668(4) 0.0311(2) Uani 1 d . .
Mo3 Mo -0.13035(5) -0.01360(4) 0.16026(4) 0.0315(2) Uani 1 d . .
Cr Cr 0.0000 0.0000 0.0000 0.0215(3) Uani 1 d S .
O1 O 0.0541(4) 0.0366(3) 0.1376(2) 0.0250(9) Uani 1 d . .
H1 H 0.1144(4) 0.0131(3) 0.1694(2) 0.030 Uiso 1 calc R .
O2 O 0.0342(3) 0.1522(3) 0.0245(3) 0.0248(9) Uani 1 d . .
H2 H -0.0281(3) 0.1705(3) -0.0125(3) 0.030 Uiso 1 calc R .
O3 O 0.1660(4) 0.0471(3) -0.0040(3) 0.0261(9) Uani 1 d . .
H3 H 0.2222(4) 0.0224(3) 0.0316(3) 0.031 Uiso 1 calc R .
O4 O -0.0725(4) 0.1337(3) 0.1637(3) 0.0318(10) Uani 1 d . .
O5 O 0.2401(4) 0.2286(3) 0.1512(3) 0.0315(10) Uani 1 d . .
O6 O 0.1496(4) 0.1579(3) -0.1073(3) 0.0330(10) Uani 1 d . .
O7 O -0.0640(5) 0.0009(4) 0.2759(3) 0.0466(12) Uani 1 d . .
O8 O 0.1693(4) 0.2296(4) 0.3005(3) 0.0435(12) Uani 1 d . .
O9 O 0.0896(4) 0.3323(3) 0.1852(3) 0.0420(11) Uani 1 d . .
O10 O 0.2251(5) 0.3474(3) 0.0287(3) 0.0488(13) Uani 1 d . .
O11 O 0.3790(4) 0.2492(4) 0.0422(3) 0.0476(12) Uani 1 d . .
O12 O -0.2766(4) -0.0327(4) 0.1431(3) 0.0478(12) Uani 1 d . .
Fe1 Fe 0.0000 0.5000 0.5000 0.0317(3) Uani 1 d S .
C1 C 0.0324(7) 0.3628(5) 0.4707(5) 0.046(2) Uani 1 d . .
C2 C 0.0043(8) 0.3767(6) 0.5533(6) 0.051(2) Uani 1 d . .
C3 C 0.0931(9) 0.4770(7) 0.6200(5) 0.059(2) Uani 1 d . .
C4 C 0.1773(7) 0.5249(6) 0.5797(5) 0.051(2) Uani 1 d . .
C5 C 0.1390(7) 0.4550(6) 0.4871(5) 0.043(2) Uani 1 d . .
C101 C -0.0380(8) 0.2673(6) 0.3825(7) 0.075(3) Uani 1 d . .
H10A H -0.1063(8) 0.2164(6) 0.3900(7) 0.112 Uiso 1 calc R .
H10B H 0.0151(8) 0.2350(6) 0.3711(7) 0.112 Uiso 1 calc R .
H10C H -0.0677(8) 0.2897(6) 0.3304(7) 0.112 Uiso 1 calc R .
C202 C -0.0980(10) 0.2975(8) 0.5677(8) 0.099(4) Uani 1 d . .
H20A H -0.0975(10) 0.3255(8) 0.6290(8) 0.149 Uiso 1 calc R .
H20B H -0.0877(10) 0.2325(8) 0.5624(8) 0.149 Uiso 1 calc R .
H20C H -0.1748(10) 0.2832(8) 0.5209(8) 0.149 Uiso 1 calc R .
C303 C 0.0989(11) 0.5221(10) 0.7174(6) 0.107(4) Uani 1 d . .
H30A H 0.0310(11) 0.4736(10) 0.7272(6) 0.160 Uiso 1 calc R .
H30B H 0.0946(11) 0.5897(10) 0.7247(6) 0.160 Uiso 1 calc R .
H30C H 0.1747(11) 0.5317(10) 0.7625(6) 0.160 Uiso 1 calc R .
C404 C 0.2888(8) 0.6280(8) 0.6260(7) 0.095(4) Uani 1 d . .
H40A H 0.3293(8) 0.6419(8) 0.5829(7) 0.143 Uiso 1 calc R .
H40B H 0.3437(8) 0.6241(8) 0.6803(7) 0.143 Uiso 1 calc R .
H40C H 0.2655(8) 0.6845(8) 0.6448(7) 0.143 Uiso 1 calc R .
C505 C 0.2018(7) 0.4731(6) 0.4180(6) 0.057(2) Uani 1 d . .
H50A H 0.2719(7) 0.5412(6) 0.4453(6) 0.086 Uiso 1 calc R .
H50B H 0.1453(7) 0.4720(6) 0.3618(6) 0.086 Uiso 1 calc R .
H50C H 0.2281(7) 0.4177(6) 0.4030(6) 0.086 Uiso 1 calc R .
Fe2 Fe 0.46826(9) 0.26362(7) 0.69125(6) 0.0343(2) Uani 1 d . .
C10 C 0.5162(7) 0.2378(5) 0.5726(5) 0.045(2) Uani 1 d . .
C11 C 0.6138(7) 0.2550(5) 0.6534(5) 0.042(2) Uani 1 d . .
C12 C 0.6514(6) 0.3575(5) 0.7167(4) 0.037(2) Uani 1 d . .
C13 C 0.5752(6) 0.4045(5) 0.6750(5) 0.040(2) Uani 1 d . .
C14 C 0.4926(6) 0.3293(6) 0.5856(5) 0.044(2) Uani 1 d . .
C15 C 0.3662(10) 0.1263(6) 0.7138(7) 0.071(3) Uani 1 d . .
C16 C 0.2878(9) 0.1663(13) 0.6677(7) 0.105(5) Uani 1 d . .
C17 C 0.3196(11) 0.2659(13) 0.7247(9) 0.095(4) Uani 1 d . .
C18 C 0.4160(9) 0.2922(6) 0.8061(6) 0.061(2) Uani 1 d . .
C19 C 0.4465(7) 0.2053(6) 0.8008(5) 0.047(2) Uani 1 d . .
C100 C 0.4511(9) 0.1405(7) 0.4868(6) 0.081(3) Uani 1 d . .
H10D H 0.3884(9) 0.1488(7) 0.4417(6) 0.122 Uiso 1 calc R .
H10E H 0.4143(9) 0.0787(7) 0.5037(6) 0.122 Uiso 1 calc R .
H10F H 0.5091(9) 0.1316(7) 0.4600(6) 0.122 Uiso 1 calc R .
C110 C 0.6732(9) 0.1797(7) 0.6712(7) 0.072(3) Uani 1 d . .
H11A H 0.7376(9) 0.2117(7) 0.7322(7) 0.108 Uiso 1 calc R .
H11B H 0.7070(9) 0.1662(7) 0.6243(7) 0.108 Uiso 1 calc R .
H11C H 0.6125(9) 0.1136(7) 0.6682(7) 0.108 Uiso 1 calc R .
C120 C 0.7568(7) 0.4122(7) 0.8101(6) 0.066(2) Uani 1 d . .
H12A H 0.7615(7) 0.4813(7) 0.8383(6) 0.099 Uiso 1 calc R .
H12B H 0.8321(7) 0.4204(7) 0.8012(6) 0.099 Uiso 1 calc R .
H12C H 0.7439(7) 0.3699(7) 0.8504(6) 0.099 Uiso 1 calc R .
C130 C 0.5860(8) 0.5143(6) 0.7163(6) 0.062(2) Uani 1 d . .
H13A H 0.6495(8) 0.5477(6) 0.7778(6) 0.093 Uiso 1 calc R .
H13B H 0.5092(8) 0.5093(6) 0.7208(6) 0.093 Uiso 1 calc R .
H13C H 0.6062(8) 0.5561(6) 0.6769(6) 0.093 Uiso 1 calc R .
C140 C 0.3996(8) 0.3460(8) 0.5135(6) 0.076(3) Uani 1 d . .
H14A H 0.4005(8) 0.4142(8) 0.5388(6) 0.114 Uiso 1 calc R .
H14B H 0.3192(8) 0.2906(8) 0.4974(6) 0.114 Uiso 1 calc R .
H14C H 0.4195(8) 0.3438(8) 0.4584(6) 0.114 Uiso 1 calc R .
C150 C 0.3562(16) 0.0192(8) 0.6784(11) 0.190(9) Uani 1 d . .
H15A H 0.4198(16) 0.0100(8) 0.7219(11) 0.284 Uiso 1 calc R .
H15B H 0.3650(16) 0.0087(8) 0.6187(11) 0.284 Uiso 1 calc R .
H15C H 0.2773(16) -0.0320(8) 0.6714(11) 0.284 Uiso 1 calc R .
C160 C 0.1826(11) 0.1026(16) 0.5723(8) 0.233(12) Uani 1 d . .
H16A H 0.1412(11) 0.1455(16) 0.5543(8) 0.350 Uiso 1 calc R .
H16B H 0.1256(11) 0.0392(16) 0.5767(8) 0.350 Uiso 1 calc R .
H16C H 0.2152(11) 0.0829(16) 0.5262(8) 0.350 Uiso 1 calc R .
C170 C 0.2602(17) 0.3418(17) 0.7085(15) 0.248(13) Uani 1 d . .
H17A H 0.1949(17) 0.3101(17) 0.6479(15) 0.371 Uiso 1 calc R .
H17B H 0.3206(17) 0.4079(17) 0.7113(15) 0.371 Uiso 1 calc R .
H17C H 0.2275(17) 0.3551(17) 0.7562(15) 0.371 Uiso 1 calc R .
C180 C 0.4730(14) 0.3924(8) 0.8887(8) 0.165(8) Uani 1 d . .
H18A H 0.5385(14) 0.3905(8) 0.9365(8) 0.247 Uiso 1 calc R .
H18B H 0.4119(14) 0.3977(8) 0.9131(8) 0.247 Uiso 1 calc R .
H18C H 0.5050(14) 0.4532(8) 0.8693(8) 0.247 Uiso 1 calc R .
C190 C 0.5430(10) 0.1975(12) 0.8761(8) 0.141(6) Uani 1 d . .
H19A H 0.5464(10) 0.1302(12) 0.8551(8) 0.212 Uiso 1 calc R .
H19B H 0.5235(10) 0.2027(12) 0.9315(8) 0.212 Uiso 1 calc R .
H19C H 0.6213(10) 0.2547(12) 0.8900(8) 0.212 Uiso 1 calc R .
O1W O 0.7544(5) 0.0007(4) 0.7660(3) 0.0535(13) Uani 1 d . .
O2W O 1.0233(6) 0.2490(4) 0.7952(4) 0.071(2) Uani 1 d . .
O3W O 0.6707(5) 0.0262(4) 0.9316(4) 0.0597(14) Uani 1 d . .
O4W O 0.4255(5) 0.1972(5) 0.2688(4) 0.071(2) Uani 1 d . .
O5W O 0.5367(6) 0.1680(5) 1.1325(4) 0.083(2) Uani 1 d . .
O6W O 0.8735(6) 0.0597(5) 0.6437(4) 0.074(2) Uani 1 d . .
O7W O 0.9064(5) 0.3676(4) 1.0609(4) 0.068(2) Uani 1 d . .
O8W O 0.8772(5) 0.2094(4) 0.9082(3) 0.0537(13) Uani 1 d . .
O9W O 0.1350(10) 0.4552(6) 0.9188(5) 0.146(4) Uani 1 d . .
O10W O 0.2500(5) 0.8022(5) 0.9007(5) 0.073(2) Uani 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'
Cr Cr 0.3209 0.6236 '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'
Fe Fe 0.3463 0.8444 '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'
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
O8 Mo1 O9 105.7(2) . . ?
O8 Mo1 O4 102.0(2) . . ?
O9 Mo1 O4 96.1(2) . . ?
O8 Mo1 O5 96.2(2) . . ?
O9 Mo1 O5 102.2(2) . . ?
O4 Mo1 O5 149.6(2) . . ?
O8 Mo1 O1 92.9(2) . . ?
O9 Mo1 O1 159.7(2) . . ?
O4 Mo1 O1 71.7(2) . . ?
O5 Mo1 O1 83.32(15) . . ?
O8 Mo1 O2 160.0(2) . . ?
O9 Mo1 O2 92.3(2) . . ?
O4 Mo1 O2 84.3(2) . . ?
O5 Mo1 O2 71.03(15) . . ?
O1 Mo1 O2 70.84(13) . . ?
O10 Mo2 O11 105.8(2) . . ?
O10 Mo2 O5 100.9(2) . . ?
O11 Mo2 O5 97.7(2) . . ?
O10 Mo2 O6 97.2(2) . . ?
O11 Mo2 O6 101.4(2) . . ?
O5 Mo2 O6 148.9(2) . . ?
O10 Mo2 O3 159.6(2) . . ?
O11 Mo2 O3 93.1(2) . . ?
O5 Mo2 O3 83.49(15) . . ?
O6 Mo2 O3 71.3(2) . . ?
O10 Mo2 O2 92.6(2) . . ?
O11 Mo2 O2 160.2(2) . . ?
O5 Mo2 O2 71.2(2) . . ?
O6 Mo2 O2 83.0(2) . . ?
O3 Mo2 O2 69.80(13) . . ?
O12 Mo3 O7 105.7(2) . . ?
O12 Mo3 O4 95.6(2) . . ?
O7 Mo3 O4 101.4(2) . . ?
O12 Mo3 O6 102.0(2) . 2 ?
O7 Mo3 O6 97.6(2) . 2 ?
O4 Mo3 O6 149.5(2) . 2 ?
O12 Mo3 O3 92.2(2) . 2 ?
O7 Mo3 O3 160.8(2) . 2 ?
O4 Mo3 O3 83.31(15) . 2 ?
O6 Mo3 O3 71.43(15) 2 2 ?
O12 Mo3 O1 158.5(2) . . ?
O7 Mo3 O1 93.7(2) . . ?
O4 Mo3 O1 70.9(2) . . ?
O6 Mo3 O1 84.2(2) 2 . ?
O3 Mo3 O1 70.03(13) 2 . ?
O2 Cr O2 180.0 2 . ?
O2 Cr O1 84.68(15) 2 2 ?
O2 Cr O1 95.32(15) . 2 ?
O2 Cr O1 95.32(15) 2 . ?
O2 Cr O1 84.68(15) . . ?
O1 Cr O1 180.0 2 . ?
O2 Cr O3 96.2(2) 2 . ?
O2 Cr O3 83.8(2) . . ?
O1 Cr O3 84.0(2) 2 . ?
O1 Cr O3 96.0(2) . . ?
O2 Cr O3 83.8(2) 2 2 ?
O2 Cr O3 96.2(2) . 2 ?
O1 Cr O3 96.0(2) 2 2 ?
O1 Cr O3 84.0(2) . 2 ?
O3 Cr O3 180.0 . 2 ?
Cr O1 Mo1 102.6(2) . . ?
Cr O1 Mo3 102.4(2) . . ?
Mo1 O1 Mo3 93.45(14) . . ?
Cr O2 Mo1 101.8(2) . . ?
Cr O2 Mo2 103.0(2) . . ?
Mo1 O2 Mo2 93.03(14) . . ?
Cr O3 Mo3 103.6(2) . 2 ?
Cr O3 Mo2 103.4(2) . . ?
Mo3 O3 Mo2 93.54(14) 2 . ?
Mo3 O4 Mo1 119.5(2) . . ?
Mo2 O5 Mo1 120.1(2) . . ?
Mo2 O6 Mo3 119.0(2) . 2 ?
C3 Fe1 C3 180.000(2) . 2_566 ?
C3 Fe1 C2 39.9(3) . . ?
C3 Fe1 C2 140.1(3) 2_566 . ?
C3 Fe1 C2 140.1(3) . 2_566 ?
C3 Fe1 C2 39.9(3) 2_566 2_566 ?
C2 Fe1 C2 180.000(2) . 2_566 ?
C3 Fe1 C4 140.3(3) . 2_566 ?
C3 Fe1 C4 39.7(3) 2_566 2_566 ?
C2 Fe1 C4 113.4(3) . 2_566 ?
C2 Fe1 C4 66.6(3) 2_566 2_566 ?
C3 Fe1 C4 39.7(3) . . ?
C3 Fe1 C4 140.3(3) 2_566 . ?
C2 Fe1 C4 66.6(3) . . ?
C2 Fe1 C4 113.4(3) 2_566 . ?
C4 Fe1 C4 180.000(1) 2_566 . ?
C3 Fe1 C5 113.0(3) . 2_566 ?
C3 Fe1 C5 67.0(3) 2_566 2_566 ?
C2 Fe1 C5 113.4(3) . 2_566 ?
C2 Fe1 C5 66.6(3) 2_566 2_566 ?
C4 Fe1 C5 39.9(3) 2_566 2_566 ?
C4 Fe1 C5 140.1(3) . 2_566 ?
C3 Fe1 C5 67.0(3) . . ?
C3 Fe1 C5 113.0(3) 2_566 . ?
C2 Fe1 C5 66.6(3) . . ?
C2 Fe1 C5 113.4(3) 2_566 . ?
C4 Fe1 C5 140.1(3) 2_566 . ?
C4 Fe1 C5 39.9(3) . . ?
C5 Fe1 C5 180.000(2) 2_566 . ?
C3 Fe1 C1 67.1(3) . . ?
C3 Fe1 C1 112.9(3) 2_566 . ?
C2 Fe1 C1 39.8(3) . . ?
C2 Fe1 C1 140.2(3) 2_566 . ?
C4 Fe1 C1 113.3(3) 2_566 . ?
C4 Fe1 C1 66.7(3) . . ?
C5 Fe1 C1 140.4(3) 2_566 . ?
C5 Fe1 C1 39.6(3) . . ?
C3 Fe1 C1 112.9(3) . 2_566 ?
C3 Fe1 C1 67.1(3) 2_566 2_566 ?
C2 Fe1 C1 140.2(3) . 2_566 ?
C2 Fe1 C1 39.8(3) 2_566 2_566 ?
C4 Fe1 C1 66.7(3) 2_566 2_566 ?
C4 Fe1 C1 113.3(3) . 2_566 ?
C5 Fe1 C1 39.6(3) 2_566 2_566 ?
C5 Fe1 C1 140.4(3) . 2_566 ?
C1 Fe1 C1 180.000(3) . 2_566 ?
C5 C1 C2 107.4(6) . . ?
C5 C1 C101 126.5(6) . . ?
C2 C1 C101 126.0(7) . . ?
C5 C1 Fe1 69.8(4) . . ?
C2 C1 Fe1 69.6(4) . . ?
C101 C1 Fe1 126.3(6) . . ?
C1 C2 C3 108.3(7) . . ?
C1 C2 C202 125.4(8) . . ?
C3 C2 C202 126.3(8) . . ?
C1 C2 Fe1 70.6(4) . . ?
C3 C2 Fe1 69.6(4) . . ?
C202 C2 Fe1 127.2(6) . . ?
C4 C3 C2 108.0(6) . . ?
C4 C3 C303 126.3(9) . . ?
C2 C3 C303 125.7(9) . . ?
C4 C3 Fe1 70.7(4) . . ?
C2 C3 Fe1 70.5(4) . . ?
C303 C3 Fe1 126.1(6) . . ?
C3 C4 C5 108.0(7) . . ?
C3 C4 C404 126.5(8) . . ?
C5 C4 C404 125.4(8) . . ?
C3 C4 Fe1 69.6(4) . . ?
C5 C4 Fe1 70.1(4) . . ?
C404 C4 Fe1 127.5(6) . . ?
C1 C5 C4 108.3(6) . . ?
C1 C5 C505 125.2(6) . . ?
C4 C5 C505 126.5(7) . . ?
C1 C5 Fe1 70.6(4) . . ?
C4 C5 Fe1 70.1(4) . . ?
C505 C5 Fe1 126.2(5) . . ?
C17 Fe2 C16 38.3(5) . . ?
C17 Fe2 C15 65.0(4) . . ?
C16 Fe2 C15 39.4(4) . . ?
C17 Fe2 C12 142.8(5) . . ?
C16 Fe2 C12 178.0(5) . . ?
C15 Fe2 C12 138.6(4) . . ?
C17 Fe2 C13 114.8(4) . . ?
C16 Fe2 C13 142.0(5) . . ?
C15 Fe2 C13 177.5(4) . . ?
C12 Fe2 C13 40.1(3) . . ?
C17 Fe2 C19 64.9(3) . . ?
C16 Fe2 C19 65.7(4) . . ?
C15 Fe2 C19 39.5(3) . . ?
C12 Fe2 C19 112.8(3) . . ?
C13 Fe2 C19 138.0(3) . . ?
C17 Fe2 C11 177.6(5) . . ?
C16 Fe2 C11 139.4(5) . . ?
C15 Fe2 C11 113.4(3) . . ?
C12 Fe2 C11 39.6(3) . . ?
C13 Fe2 C11 66.9(3) . . ?
C19 Fe2 C11 115.1(3) . . ?
C17 Fe2 C18 38.5(4) . . ?
C16 Fe2 C18 65.1(4) . . ?
C15 Fe2 C18 65.7(3) . . ?
C12 Fe2 C18 114.8(3) . . ?
C13 Fe2 C18 112.4(3) . . ?
C19 Fe2 C18 39.1(3) . . ?
C11 Fe2 C18 143.0(4) . . ?
C17 Fe2 C14 114.2(3) . . ?
C16 Fe2 C14 115.3(4) . . ?
C15 Fe2 C14 142.9(4) . . ?
C12 Fe2 C14 66.3(3) . . ?
C13 Fe2 C14 39.6(3) . . ?
C19 Fe2 C14 177.3(3) . . ?
C11 Fe2 C14 65.9(3) . . ?
C18 Fe2 C14 138.6(3) . . ?
C17 Fe2 C10 139.5(4) . . ?
C16 Fe2 C10 114.1(4) . . ?
C15 Fe2 C10 115.3(3) . . ?
C12 Fe2 C10 66.1(3) . . ?
C13 Fe2 C10 66.6(3) . . ?
C19 Fe2 C10 143.1(3) . . ?
C11 Fe2 C10 39.1(3) . . ?
C18 Fe2 C10 177.5(3) . . ?
C14 Fe2 C10 39.2(3) . . ?
C11 C10 C14 108.0(6) . . ?
C11 C10 C100 126.0(8) . . ?
C14 C10 C100 126.0(7) . . ?
C11 C10 Fe2 70.0(4) . . ?
C14 C10 Fe2 70.0(4) . . ?
C100 C10 Fe2 126.9(5) . . ?
C10 C11 C12 108.3(6) . . ?
C10 C11 C110 127.2(7) . . ?
C12 C11 C110 124.5(7) . . ?
C10 C11 Fe2 70.9(4) . . ?
C12 C11 Fe2 69.9(4) . . ?
C110 C11 Fe2 126.1(5) . . ?
C11 C12 C13 108.2(6) . . ?
C11 C12 C120 127.1(7) . . ?
C13 C12 C120 124.7(6) . . ?
C11 C12 Fe2 70.6(4) . . ?
C13 C12 Fe2 70.0(4) . . ?
C120 C12 Fe2 127.2(5) . . ?
C14 C13 C12 106.7(6) . . ?
C14 C13 C130 127.1(7) . . ?
C12 C13 C130 126.2(6) . . ?
C14 C13 Fe2 70.5(4) . . ?
C12 C13 Fe2 69.9(4) . . ?
C130 C13 Fe2 127.0(5) . . ?
C10 C14 C13 108.9(6) . . ?
C10 C14 C140 125.1(7) . . ?
C13 C14 C140 126.0(7) . . ?
C10 C14 Fe2 70.8(4) . . ?
C13 C14 Fe2 69.9(4) . . ?
C140 C14 Fe2 128.0(5) . . ?
C16 C15 C19 107.3(9) . . ?
C16 C15 C150 124.4(13) . . ?
C19 C15 C150 128.1(13) . . ?
C16 C15 Fe2 70.2(5) . . ?
C19 C15 Fe2 70.7(4) . . ?
C150 C15 Fe2 128.0(6) . . ?
C15 C16 C17 107.7(9) . . ?
C15 C16 C160 123.7(17) . . ?
C17 C16 C160 128.5(18) . . ?
C15 C16 Fe2 70.4(5) . . ?
C17 C16 Fe2 70.7(6) . . ?
C160 C16 Fe2 126.6(7) . . ?
C18 C17 C16 110.3(10) . . ?
C18 C17 C170 121.3(16) . . ?
C16 C17 C170 128.4(16) . . ?
C18 C17 Fe2 71.4(5) . . ?
C16 C17 Fe2 71.1(6) . . ?
C170 C17 Fe2 125.8(8) . . ?
C17 C18 C19 107.4(9) . . ?
C17 C18 C180 126.5(12) . . ?
C19 C18 C180 126.0(10) . . ?
C17 C18 Fe2 70.1(5) . . ?
C19 C18 Fe2 70.5(4) . . ?
C180 C18 Fe2 127.8(6) . . ?
C18 C19 C15 107.3(8) . . ?
C18 C19 C190 125.6(10) . . ?
C15 C19 C190 127.0(10) . . ?
C18 C19 Fe2 70.4(4) . . ?
C15 C19 Fe2 69.8(4) . . ?
C190 C19 Fe2 127.0(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
Mo1 O8 1.705(4) . ?
Mo1 O9 1.713(4) . ?
Mo1 O4 1.937(4) . ?
Mo1 O5 1.937(4) . ?
Mo1 O1 2.281(4) . ?
Mo1 O2 2.302(4) . ?
Mo2 O10 1.704(4) . ?
Mo2 O11 1.705(5) . ?
Mo2 O5 1.921(4) . ?
Mo2 O6 1.930(4) . ?
Mo2 O3 2.297(4) . ?
Mo2 O2 2.305(4) . ?
Mo3 O12 1.686(5) . ?
Mo3 O7 1.710(4) . ?
Mo3 O4 1.935(4) . ?
Mo3 O6 1.942(4) 2 ?
Mo3 O3 2.282(4) 2 ?
Mo3 O1 2.314(4) . ?
Cr O2 1.973(4) 2 ?
Cr O2 1.973(4) . ?
Cr O1 1.971(4) 2 ?
Cr O1 1.971(4) . ?
Cr O3 1.969(4) . ?
Cr O3 1.969(4) 2 ?
O3 Mo3 2.282(4) 2 ?
O6 Mo3 1.942(4) 2 ?
Fe1 C3 2.074(7) . ?
Fe1 C3 2.074(7) 2_566 ?
Fe1 C2 2.086(7) . ?
Fe1 C2 2.086(7) 2_566 ?
Fe1 C4 2.089(7) 2_566 ?
Fe1 C4 2.089(7) . ?
Fe1 C5 2.089(7) 2_566 ?
Fe1 C5 2.089(7) . ?
Fe1 C1 2.100(6) . ?
Fe1 C1 2.100(6) 2_566 ?
C1 C5 1.418(10) . ?
C1 C2 1.426(9) . ?
C1 C101 1.506(10) . ?
C2 C3 1.420(11) . ?
C2 C202 1.483(11) . ?
C3 C4 1.414(11) . ?
C3 C303 1.502(11) . ?
C4 C5 1.424(9) . ?
C4 C404 1.486(11) . ?
C5 C505 1.511(9) . ?
Fe2 C17 2.070(9) . ?
Fe2 C16 2.075(9) . ?
Fe2 C15 2.077(8) . ?
Fe2 C12 2.084(7) . ?
Fe2 C13 2.086(6) . ?
Fe2 C19 2.089(6) . ?
Fe2 C11 2.093(7) . ?
Fe2 C18 2.087(7) . ?
Fe2 C14 2.094(6) . ?
Fe2 C10 2.104(6) . ?
C10 C11 1.405(10) . ?
C10 C14 1.410(10) . ?
C10 C100 1.499(10) . ?
C11 C12 1.414(9) . ?
C11 C110 1.519(10) . ?
C12 C13 1.429(9) . ?
C12 C120 1.505(9) . ?
C13 C14 1.418(9) . ?
C13 C130 1.499(9) . ?
C14 C140 1.503(10) . ?
C15 C16 1.40(2) . ?
C15 C19 1.407(12) . ?
C15 C150 1.450(13) . ?
C16 C17 1.36(2) . ?
C16 C160 1.530(14) . ?
C17 C18 1.371(14) . ?
C17 C170 1.52(2) . ?
C18 C19 1.399(11) . ?
C18 C180 1.499(12) . ?
C19 C190 1.491(11) . ?
