#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:58:55 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179272 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/92/4319219.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_4319219
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 Supramolecular Squares with Mo24+ Corners
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              478
_journal_page_last               484
_journal_paper_doi               10.1021/ic001016t
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         '[Mo2(DAniF)2]4[O2CFcCO2]4(2C6H14)'
_chemical_formula_sum            'C180 H180 Fe4 Mo8 N16 O32'
_chemical_formula_weight         4070.32
_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-97
_cell_angle_alpha                103.84(2)
_cell_angle_beta                 104.85(4)
_cell_angle_gamma                105.92(3)
_cell_formula_units_Z            1
_cell_length_a                   16.951(3)
_cell_length_b                   17.070(10)
_cell_length_c                   20.935(8)
_cell_measurement_reflns_used    225
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.0
_cell_volume                     5309(4)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24492
_diffrn_reflns_theta_full        22.66
_diffrn_reflns_theta_max         22.66
_diffrn_reflns_theta_min         2.18
_diffrn_standards_number         'None (area detector data)'
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.237
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         13143
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_obs          0.0846
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1023P)²+49.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2508
_refine_ls_wR_factor_obs         0.2056
_reflns_number_total             13143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001016t_3.cif
_cod_data_source_block           cmpd_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1023P)^2^+49.2817P] 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^)+(0.1023P)^2^+49.2817P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4319219
#BEGIN Tags that were not found in dictionaries:
_reflns_number_obs               9661
#END Tags that were not found in dictionaries
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.67515(6) 0.05393(6) -0.29959(5) 0.0497(3) Uani 1 d . . .
Mo2 Mo 0.63843(6) 0.16199(6) -0.28712(5) 0.0519(3) Uani 1 d . . .
Mo3 Mo 0.96518(6) 0.26407(6) 0.27390(4) 0.0485(3) Uani 1 d . . .
Mo4 Mo 0.90967(6) 0.35839(6) 0.27428(5) 0.0499(3) Uani 1 d . . .
Fe1 Fe 0.35338(10) -0.08463(12) -0.28024(8) 0.0663(5) Uani 1 d . . .
Fe2 Fe 0.79058(12) 0.18960(13) -0.01258(8) 0.0760(6) Uani 1 d . . .
N1 N 0.6698(5) 0.0425(6) -0.4029(4) 0.050(2) Uani 1 d . . .
N2 N 0.6340(6) 0.1637(6) -0.3895(5) 0.053(2) Uani 1 d . . .
N3 N 0.8099(6) 0.1301(7) -0.2545(5) 0.060(2) Uani 1 d . . .
N4 N 0.7705(6) 0.2497(6) -0.2384(4) 0.058(2) Uani 1 d . . .
N5 N 0.9694(5) 0.2717(5) 0.3773(4) 0.047(2) Uani 1 d . . .
N6 N 0.9033(5) 0.3707(5) 0.3744(4) 0.050(2) Uani 1 d . . .
N7 N 1.0950(5) 0.3547(6) 0.3048(4) 0.052(2) Uani 1 d . . .
N8 N 1.0346(6) 0.4599(5) 0.3144(4) 0.051(2) Uani 1 d . . .
O1 O 0.6868(7) -0.2590(7) -0.5620(6) 0.113(4) Uani 1 d . . .
O2 O 0.5489(9) 0.4173(8) -0.4889(6) 0.122(4) Uani 1 d . . .
O5 O 1.1004(7) 0.0669(7) 0.5137(7) 0.107(3) Uani 1 d . . .
O6 O 0.7030(8) 0.5583(9) 0.4608(6) 0.127(4) Uani 1 d . . .
O7 O 1.3740(7) 0.2541(8) 0.2760(7) 0.117(4) Uani 1 d . . .
O8 O 1.0503(6) 0.8020(5) 0.3902(5) 0.081(2) Uani 1 d . . .
O9 O 0.5439(4) -0.0335(4) -0.3387(3) 0.0521(17) Uani 1 d . . .
O10 O 0.5034(5) 0.0818(5) -0.3250(4) 0.0574(19) Uani 1 d . . .
O11 O 0.6772(4) 0.0504(5) -0.1982(4) 0.0529(18) Uani 1 d . . .
O12 O 0.6367(4) 0.1655(5) -0.1843(3) 0.0560(19) Uani 1 d . . .
O13 O 0.9556(4) 0.2427(5) 0.1675(4) 0.0549(18) Uani 1 d . . .
O14 O 0.9003(5) 0.3472(5) 0.1692(4) 0.0561(18) Uani 1 d . . .
O15 O 0.8396(5) 0.1637(4) 0.2345(3) 0.0526(18) Uani 1 d . . .
O16 O 0.7799(4) 0.2646(5) 0.2320(4) 0.0571(19) Uani 1 d . . .
C1 C 0.6486(7) 0.1005(7) -0.4295(6) 0.055(3) Uani 1 d . . .
H1A H 0.6440 0.0965 -0.4755 0.066 Uiso 1 calc R . .
C2 C 0.8311(8) 0.2148(9) -0.2314(6) 0.064(3) Uani 1 d . . .
H2A H 0.8897 0.2503 -0.2099 0.077 Uiso 1 calc R . .
C3 C 0.9347(7) 0.3237(7) 0.4088(5) 0.050(3) Uani 1 d . . .
H3A H 0.9326 0.3269 0.4533 0.060 Uiso 1 calc R . .
C4 C 1.1038(7) 0.4376(8) 0.3187(5) 0.061(3) Uani 1 d . . .
H4A H 1.1586 0.4797 0.3313 0.073 Uiso 1 calc R . .
C5 C 0.4854(7) 0.0000(8) -0.3399(5) 0.053(3) Uani 1 d . . .
C6 C 0.6610(7) 0.1101(8) -0.1612(6) 0.058(3) Uani 1 d . . .
C7 C 0.9214(7) 0.2881(8) 0.1376(6) 0.059(3) Uani 1 d . . .
C8 C 0.7726(7) 0.1860(7) 0.2239(5) 0.054(3) Uani 1 d . . .
C11 C 0.6731(6) -0.0311(7) -0.4483(5) 0.051(3) Uani 1 d . . .
C12 C 0.6198(8) -0.0720(8) -0.5174(6) 0.064(3) Uani 1 d . . .
H12A H 0.5798 -0.0492 -0.5374 0.077 Uiso 1 calc R . .
C13 C 0.6249(8) -0.1462(9) -0.5575(6) 0.074(4) Uani 1 d . . .
H13A H 0.5914 -0.1707 -0.6049 0.089 Uiso 1 calc R . .
C14 C 0.6796(9) -0.1840(8) -0.5272(7) 0.070(3) Uani 1 d . . .
C15 C 0.7330(9) -0.1443(9) -0.4586(7) 0.081(4) Uani 1 d . . .
H15A H 0.7705 -0.1693 -0.4381 0.097 Uiso 1 calc R . .
C16 C 0.7314(8) -0.0681(8) -0.4202(6) 0.065(3) Uani 1 d . . .
H16A H 0.7701 -0.0403 -0.3743 0.078 Uiso 1 calc R . .
C17 C 0.6272(17) -0.3074(16) -0.6246(11) 0.177(11) Uani 1 d . . .
H17A H 0.6404 -0.3577 -0.6427 0.265 Uiso 1 calc R . .
H17B H 0.6277 -0.2746 -0.6560 0.265 Uiso 1 calc R . .
H17C H 0.5705 -0.3250 -0.6203 0.265 Uiso 1 calc R . .
C21 C 0.6130(7) 0.2265(8) -0.4180(6) 0.059(3) Uani 1 d . . .
C22 C 0.5603(7) 0.2051(8) -0.4879(6) 0.061(3) Uani 1 d . . .
H22A H 0.5395 0.1484 -0.5181 0.073 Uiso 1 calc R . .
C23 C 0.5394(8) 0.2684(9) -0.5119(6) 0.072(3) Uani 1 d . . .
H23A H 0.5054 0.2535 -0.5586 0.086 Uiso 1 calc R . .
C24 C 0.5677(10) 0.3532(10) -0.4682(8) 0.088(4) Uani 1 d . . .
C25 C 0.6174(11) 0.3732(9) -0.3993(8) 0.097(5) Uani 1 d . . .
H25A H 0.6362 0.4293 -0.3687 0.117 Uiso 1 calc R . .
C26 C 0.6400(9) 0.3105(9) -0.3748(6) 0.082(4) Uani 1 d . . .
H26A H 0.6742 0.3258 -0.3280 0.099 Uiso 1 calc R . .
C27 C 0.5058(14) 0.3995(13) -0.5609(9) 0.129(7) Uani 1 d . . .
H27A H 0.4965 0.4502 -0.5681 0.194 Uiso 1 calc R . .
H27B H 0.4506 0.3533 -0.5766 0.194 Uiso 1 calc R . .
H27C H 0.5411 0.3830 -0.5869 0.194 Uiso 1 calc R . .
C31 C 0.8788(7) 0.0953(9) -0.2416(5) 0.067(3) Uani 1 d . . .
C32 C 0.8682(9) 0.0268(9) -0.2162(7) 0.085(4) Uani 1 d . . .
H32A H 0.8162 0.0027 -0.2091 0.102 Uiso 1 calc R . .
C33 C 0.9326(10) -0.0055(11) -0.2015(9) 0.098(5) Uani 1 d . . .
H33A H 0.9255 -0.0506 -0.1833 0.118 Uiso 1 calc R . .
C34 C 1.0076(11) 0.0282(15) -0.2134(9) 0.114(7) Uani 1 d . . .
C35 C 1.0189(11) 0.0970(14) -0.2399(10) 0.112(6) Uani 1 d . . .
H35A H 1.0704 0.1206 -0.2478 0.134 Uiso 1 calc R . .
C36 C 0.9544(9) 0.1281(12) -0.2535(8) 0.102(5) Uani 1 d . . .
H36A H 0.9613 0.1733 -0.2715 0.122 Uiso 1 calc R . .
C37 C 1.148(3) 0.028(4) -0.168(4) 0.131(9) Uiso 0.29(2) d PD A 1
H37A H 1.1857 -0.0031 -0.1550 0.197 Uiso 0.29(2) calc PR A 1
H37B H 1.1568 0.0744 -0.1275 0.197 Uiso 0.29(2) calc PR A 1
H37C H 1.1609 0.0502 -0.2033 0.197 Uiso 0.29(2) calc PR A 1
O3 O 1.057(3) -0.031(3) -0.195(3) 0.119(5) Uiso 0.29(2) d PD A 1
C37' C 1.0916(19) -0.0319(18) -0.1429(15) 0.131(9) Uiso 0.71(2) d PD A 2
H37D H 1.1425 -0.0477 -0.1368 0.197 Uiso 0.71(2) calc PR A 2
H37E H 1.0411 -0.0822 -0.1541 0.197 Uiso 0.71(2) calc PR A 2
H37F H 1.0986 0.0104 -0.1003 0.197 Uiso 0.71(2) calc PR A 2
O3' O 1.0803(13) 0.0040(13) -0.1995(10) 0.119(5) Uiso 0.71(2) d PD A 2
C41 C 0.8061(10) 0.3384(9) -0.2076(9) 0.050(4) Uiso 0.657(12) d PD B 1
C42 C 0.8787(12) 0.3932(11) -0.2118(10) 0.060(4) Uiso 0.657(12) d PD B 1
H42 H 0.9098 0.3703 -0.2370 0.072 Uiso 0.657(12) calc PR B 1
C43 C 0.9071(13) 0.4800(12) -0.1807(10) 0.072(5) Uiso 0.657(12) d PD B 1
H43 H 0.9600 0.5151 -0.1805 0.087 Uiso 0.657(12) calc PR B 1
C44 C 0.8585(16) 0.5152(13) -0.1500(11) 0.076(6) Uiso 0.657(12) d PD B 1
C45 C 0.7837(18) 0.4628(14) -0.1429(12) 0.094(6) Uiso 0.657(12) d PD B 1
H45 H 0.7521 0.4862 -0.1186 0.113 Uiso 0.657(12) calc PR B 1
C46 C 0.7596(14) 0.3752(12) -0.1737(11) 0.079(5) Uiso 0.657(12) d PD B 1
H46 H 0.7090 0.3391 -0.1714 0.094 Uiso 0.657(12) calc PR B 1
C47 C 0.850(4) 0.643(3) -0.088(3) 0.23(2) Uiso 0.657(12) d PD B 1
H47A H 0.8785 0.7049 -0.0710 0.339 Uiso 0.657(12) calc PR B 1
H47B H 0.8486 0.6234 -0.0485 0.339 Uiso 0.657(12) calc PR B 1
H47C H 0.7916 0.6276 -0.1187 0.339 Uiso 0.657(12) calc PR B 1
O4 O 0.8939(12) 0.6072(12) -0.1213(10) 0.118(5) Uiso 0.657(12) d PD B 1
C41' C 0.779(2) 0.3443(15) -0.2079(17) 0.050(4) Uiso 0.343(12) d PD B 2
C42' C 0.849(2) 0.4102(16) -0.2035(17) 0.060(4) Uiso 0.343(12) d PD B 2
H42' H 0.8912 0.3966 -0.2206 0.072 Uiso 0.343(12) calc PR B 2
C43' C 0.862(2) 0.4952(19) -0.175(2) 0.072(5) Uiso 0.343(12) d PD B 2
H43' H 0.9090 0.5390 -0.1747 0.087 Uiso 0.343(12) calc PR B 2
C44' C 0.802(2) 0.5123(18) -0.148(2) 0.076(6) Uiso 0.343(12) d PD B 2
C45' C 0.729(3) 0.447(2) -0.149(2) 0.094(6) Uiso 0.343(12) d PD B 2
H45' H 0.6886 0.4600 -0.1299 0.113 Uiso 0.343(12) calc PR B 2
C46' C 0.722(3) 0.3640(18) -0.178(2) 0.079(5) Uiso 0.343(12) d PD B 2
H46' H 0.6760 0.3194 -0.1777 0.094 Uiso 0.343(12) calc PR B 2
C47' C 0.883(6) 0.661(4) -0.105(6) 0.23(2) Uiso 0.343(12) d PD B 2
H47D H 0.8783 0.7160 -0.0860 0.339 Uiso 0.343(12) calc PR B 2
H47E H 0.8928 0.6572 -0.1486 0.339 Uiso 0.343(12) calc PR B 2
H47F H 0.9300 0.6548 -0.0727 0.339 Uiso 0.343(12) calc PR B 2
O4' O 0.809(2) 0.5992(19) -0.116(2) 0.118(5) Uiso 0.343(12) d PD B 2
C51 C 1.0047(7) 0.2229(7) 0.4149(5) 0.054(3) Uani 1 d . . .
C52 C 1.0490(8) 0.2545(8) 0.4867(6) 0.063(3) Uani 1 d . . .
H52A H 1.0563 0.3103 0.5121 0.076 Uiso 1 calc R . .
C53 C 1.0827(8) 0.2048(9) 0.5213(6) 0.068(3) Uani 1 d . . .
H53A H 1.1129 0.2276 0.5693 0.082 Uiso 1 calc R . .
C54 C 1.0718(9) 0.1234(10) 0.4854(8) 0.081(4) Uani 1 d . . .
C55 C 1.0285(8) 0.0914(8) 0.4137(8) 0.076(4) Uani 1 d . . .
H55A H 1.0212 0.0354 0.3885 0.091 Uiso 1 calc R . .
C56 C 0.9965(8) 0.1409(7) 0.3793(6) 0.064(3) Uani 1 d . . .
H56A H 0.9688 0.1185 0.3309 0.077 Uiso 1 calc R . .
C57 C 1.1407(11) 0.0962(13) 0.5880(10) 0.128(7) Uani 1 d . . .
H57A H 1.1578 0.0520 0.6019 0.192 Uiso 1 calc R . .
H57B H 1.1001 0.1089 0.6096 0.192 Uiso 1 calc R . .
H57C H 1.1914 0.1474 0.6024 0.192 Uiso 1 calc R . .
C61 C 0.8552(7) 0.4198(7) 0.4027(6) 0.063(3) Uani 1 d . . .
C62 C 0.8792(8) 0.4670(8) 0.4690(6) 0.072(4) Uani 1 d . . .
H62A H 0.9300 0.4694 0.5010 0.087 Uiso 1 calc R . .
C63 C 0.8295(9) 0.5139(9) 0.4921(7) 0.083(4) Uani 1 d . . .
H63A H 0.8465 0.5451 0.5394 0.100 Uiso 1 calc R . .
C64 C 0.7579(10) 0.5138(10) 0.4464(7) 0.088(4) Uani 1 d . . .
C65 C 0.7305(11) 0.4649(11) 0.3732(7) 0.113(6) Uani 1 d . . .
H65A H 0.6805 0.4646 0.3415 0.136 Uiso 1 calc R . .
C66 C 0.7782(9) 0.4188(10) 0.3505(9) 0.109(6) Uani 1 d . . .
H66A H 0.7623 0.3878 0.3032 0.130 Uiso 1 calc R . .
C67 C 0.7270(12) 0.6075(12) 0.5296(9) 0.124(6) Uani 1 d . . .
H67A H 0.6862 0.6360 0.5346 0.185 Uiso 1 calc R . .
H67B H 0.7845 0.6499 0.5444 0.185 Uiso 1 calc R . .
H67C H 0.7270 0.5710 0.5581 0.185 Uiso 1 calc R . .
C71 C 1.1665(7) 0.3305(7) 0.2977(6) 0.059(3) Uani 1 d . . .
C72 C 1.2312(9) 0.3779(9) 0.2778(7) 0.083(4) Uani 1 d . . .
H72A H 1.2288 0.4280 0.2686 0.099 Uiso 1 calc R . .
C73 C 1.3011(9) 0.3493(10) 0.2716(9) 0.098(5) Uani 1 d . . .
H73A H 1.3449 0.3816 0.2593 0.118 Uiso 1 calc R . .
C74 C 1.3047(9) 0.2750(9) 0.2836(8) 0.086(4) Uani 1 d . . .
C75 C 1.2371(9) 0.2270(9) 0.2989(7) 0.082(4) Uani 1 d . . .
H75A H 1.2360 0.1736 0.3028 0.098 Uiso 1 calc R . .
C76 C 1.1706(7) 0.2548(7) 0.3086(6) 0.059(3) Uani 1 d . . .
H76A H 1.1285 0.2226 0.3225 0.070 Uiso 1 calc R . .
C77 C 1.3767(10) 0.1744(12) 0.2808(12) 0.141(8) Uani 1 d . . .
H77A H 1.4291 0.1681 0.2747 0.212 Uiso 1 calc R . .
H77B H 1.3267 0.1286 0.2450 0.212 Uiso 1 calc R . .
H77C H 1.3762 0.1719 0.3260 0.212 Uiso 1 calc R . .
C81 C 1.0437(7) 0.5499(7) 0.3361(5) 0.054(3) Uani 1 d . . .
C82 C 1.1173(8) 0.6151(7) 0.3860(6) 0.066(3) Uani 1 d . . .
H82A H 1.1648 0.6014 0.4070 0.079 Uiso 1 calc R . .
C83 C 1.1224(8) 0.6993(8) 0.4057(7) 0.071(3) Uani 1 d . . .
H83A H 1.1725 0.7420 0.4400 0.085 Uiso 1 calc R . .
C84 C 1.0543(8) 0.7204(7) 0.3750(6) 0.059(3) Uani 1 d . . .
C85 C 0.9794(8) 0.6577(9) 0.3254(7) 0.076(4) Uani 1 d . . .
H85A H 0.9325 0.6726 0.3053 0.092 Uiso 1 calc R . .
C86 C 0.9734(8) 0.5722(8) 0.3053(7) 0.075(4) Uani 1 d . . .
H86A H 0.9228 0.5298 0.2714 0.090 Uiso 1 calc R . .
C87 C 1.1238(11) 0.8699(9) 0.4433(10) 0.111(6) Uani 1 d . . .
H87A H 1.1136 0.9234 0.4490 0.166 Uiso 1 calc R . .
H87B H 1.1747 0.8743 0.4300 0.166 Uiso 1 calc R . .
H87C H 1.1330 0.8580 0.4866 0.166 Uiso 1 calc R . .
C91 C 0.3920(8) -0.1383(9) -0.2055(6) 0.074(4) Uani 1 d . . .
H91A H 0.3982 -0.1949 -0.2141 0.088 Uiso 1 calc R . .
C92 C 0.4564(8) -0.0609(11) -0.1938(7) 0.085(4) Uani 1 d . . .
H92A H 0.5162 -0.0536 -0.1926 0.102 Uiso 1 calc R . .
C93 C 0.4231(9) 0.0038(10) -0.1843(7) 0.085(4) Uani 1 d . . .
H93A H 0.4558 0.0647 -0.1752 0.102 Uiso 1 calc R . .
C94 C 0.3352(9) -0.0299(8) -0.1900(6) 0.079(4) Uani 1 d . . .
H94A H 0.2964 0.0026 -0.1847 0.094 Uiso 1 calc R . .
C95 C 0.3136(7) -0.1212(8) -0.2050(5) 0.058(3) Uani 1 d . . .
C101 C 0.2783(9) -0.1741(11) -0.3749(7) 0.088(4) Uani 1 d . . .
H10A H 0.2419 -0.2336 -0.3833 0.106 Uiso 1 calc R . .
C102 C 0.2511(8) -0.1042(13) -0.3674(8) 0.099(6) Uani 1 d . . .
H10B H 0.1926 -0.1055 -0.3684 0.119 Uiso 1 calc R . .
C103 C 0.3234(8) -0.0295(11) -0.3541(7) 0.087(4) Uani 1 d . . .
H10C H 0.3237 0.0296 -0.3459 0.105 Uiso 1 calc R . .
C104 C 0.3956(7) -0.0564(9) -0.3561(6) 0.068(3) Uani 1 d . . .
C105 C 0.3669(8) -0.1456(9) -0.3704(6) 0.079(4) Uani 1 d . . .
H10D H 0.4024 -0.1819 -0.3750 0.094 Uiso 1 calc R . .
C111 C 0.8636(11) 0.2698(14) -0.0499(7) 0.110(6) Uani 1 d . . .
H11A H 0.8422 0.2858 -0.0912 0.132 Uiso 1 calc R . .
C112 C 0.8746(9) 0.3143(10) 0.0203(7) 0.085(4) Uani 1 d . . .
H11B H 0.8611 0.3663 0.0363 0.102 Uiso 1 calc R . .
C113 C 0.9059(8) 0.2690(8) 0.0621(6) 0.067(3) Uani 1 d . . .
C115 C 0.8920(10) 0.2013(14) -0.0485(7) 0.104(6) Uani 1 d . . .
H11C H 0.8914 0.1593 -0.0899 0.125 Uiso 1 calc R . .
C116 C 0.9190(8) 0.1986(10) 0.0188(6) 0.081(4) Uani 1 d . . .
H11D H 0.9419 0.1566 0.0337 0.097 Uiso 1 calc R . .
C121 C 0.6723(7) 0.1185(8) -0.0876(5) 0.065(3) Uani 1 d . . .
C122 C 0.6636(9) 0.1849(11) -0.0384(7) 0.090(4) Uani 1 d . . .
H12B H 0.6419 0.2303 -0.0473 0.107 Uiso 1 calc R . .
C123 C 0.6908(10) 0.1702(14) 0.0274(7) 0.107(6) Uani 1 d . . .
H12C H 0.6932 0.2065 0.0724 0.129 Uiso 1 calc R . .
C124 C 0.7159(11) 0.0982(14) 0.0180(8) 0.109(6) Uani 1 d . . .
H12D H 0.7370 0.0738 0.0539 0.131 Uiso 1 calc R . .
C125 C 0.7031(5) 0.0671(6) -0.0526(4) 0.081(4) Uani 1 d . . .
H12E H 0.7150 0.0163 -0.0749 0.097 Uiso 1 calc R . .
C1S C 0.8176(5) -0.1200(6) -0.0898(4) 0.100 Uiso 0.40(3) d PR . .
C2S C 1.0403(5) 0.0312(6) 0.0278(4) 0.100 Uiso 0.29(3) d PR . .
C3S C 1.1025(5) 0.0944(6) 0.0508(4) 0.100 Uiso 0.30(3) d PR . .
C4S C 0.5371(5) -0.1355(6) -0.0503(4) 0.100 Uiso 0.34(3) d PR . .
C5S C 0.4128(5) 0.1358(6) -0.0202(4) 0.100 Uiso 0.44(3) d PR . .
C6S C 0.5768(5) -0.1811(6) -0.1080(4) 0.100 Uiso 0.44(3) d PR . .
C7S C 0.5144(5) 0.2940(6) -0.2331(4) 0.100 Uiso 0.62(3) d PR . .
C8S C 0.4943(5) 0.2325(6) -0.2491(4) 0.100 Uiso 0.17(3) d PR . .
C9S C 0.5664(5) -0.3168(6) -0.7444(4) 0.100 Uiso 0.17(3) d PR . .
C10S C 0.7459(5) 0.4679(6) 0.1914(4) 0.100 Uiso 0.39(3) d PR . .
C11S C 0.7667(5) 0.5314(6) 0.1625(4) 0.100 Uiso 0.13(3) d PR . .
C12S C 1.0525(5) 0.4198(6) -0.0773(4) 0.100 Uiso 0.35(3) d PR . .
C18S C 0.7281(5) 0.4161(6) 0.1515(4) 0.100 Uiso 0.23(3) d PR . .
C13S C 0.6474(5) -0.2076(6) -0.7821(4) 0.100 Uiso 0.50(3) d PR . .
C14S C 1.0751(5) 0.3251(6) -0.1101(4) 0.100 Uiso 0.43(3) d PR . .
C16S C 1.0723(5) 0.3906(6) -0.1180(4) 0.100 Uiso 0.27(3) d PR . .
C17S C 0.4723(5) 0.2607(6) -0.1969(4) 0.100 Uiso 0.37(3) d PR . .
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'
N N 0.0061 0.0033 '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'
Fe Fe 0.3463 0.8444 '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'
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
Mo2 Mo1 N1 93.0(2) . . ?
Mo2 Mo1 N3 92.7(3) . . ?
N1 Mo1 N3 94.4(3) . . ?
Mo2 Mo1 O9 93.1(2) . . ?
N1 Mo1 O9 89.4(3) . . ?
N3 Mo1 O9 172.9(3) . . ?
Mo2 Mo1 O11 92.6(2) . . ?
N1 Mo1 O11 173.6(3) . . ?
N3 Mo1 O11 88.3(3) . . ?
O9 Mo1 O11 87.3(3) . . ?
Mo1 Mo2 N2 92.5(2) . . ?
Mo1 Mo2 N4 92.9(3) . . ?
N2 Mo2 N4 93.6(3) . . ?
Mo1 Mo2 O10 91.0(2) . . ?
N2 Mo2 O10 91.9(3) . . ?
N4 Mo2 O10 173.1(3) . . ?
Mo1 Mo2 O12 91.4(2) . . ?
N2 Mo2 O12 175.9(3) . . ?
N4 Mo2 O12 87.7(3) . . ?
O10 Mo2 O12 86.5(3) . . ?
Mo4 Mo3 N5 92.0(2) . . ?
Mo4 Mo3 O13 92.0(2) . . ?
N5 Mo3 O13 174.2(3) . . ?
Mo4 Mo3 O15 91.8(2) . . ?
N5 Mo3 O15 89.3(3) . . ?
O13 Mo3 O15 86.4(3) . . ?
Mo4 Mo3 N7 93.2(2) . . ?
N5 Mo3 N7 95.1(3) . . ?
O13 Mo3 N7 88.8(3) . . ?
O15 Mo3 N7 173.2(3) . . ?
Mo3 Mo4 N6 93.4(2) . . ?
Mo3 Mo4 O14 92.1(2) . . ?
N6 Mo4 O14 172.8(3) . . ?
Mo3 Mo4 N8 92.4(2) . . ?
N6 Mo4 N8 92.6(3) . . ?
O14 Mo4 N8 91.9(3) . . ?
Mo3 Mo4 O16 92.3(2) . . ?
N6 Mo4 O16 88.3(3) . . ?
O14 Mo4 O16 86.8(3) . . ?
N8 Mo4 O16 175.1(3) . . ?
C104 Fe1 C93 113.6(5) . . ?
C104 Fe1 C101 68.8(5) . . ?
C93 Fe1 C101 177.2(6) . . ?
C104 Fe1 C103 41.4(5) . . ?
C93 Fe1 C103 112.3(7) . . ?
C101 Fe1 C103 68.3(7) . . ?
C104 Fe1 C105 40.4(5) . . ?
C93 Fe1 C105 141.8(5) . . ?
C101 Fe1 C105 41.0(5) . . ?
C103 Fe1 C105 68.5(6) . . ?
C104 Fe1 C95 175.5(5) . . ?
C93 Fe1 C95 68.3(5) . . ?
C101 Fe1 C95 109.4(5) . . ?
C103 Fe1 C95 142.3(5) . . ?
C105 Fe1 C95 135.7(5) . . ?
C104 Fe1 C92 110.3(5) . . ?
C93 Fe1 C92 39.5(6) . . ?
C101 Fe1 C92 141.8(8) . . ?
C103 Fe1 C92 137.4(6) . . ?
C105 Fe1 C92 112.7(6) . . ?
C95 Fe1 C92 68.4(5) . . ?
C104 Fe1 C94 142.7(5) . . ?
C93 Fe1 C94 40.6(5) . . ?
C101 Fe1 C94 136.7(5) . . ?
C103 Fe1 C94 113.4(7) . . ?
C105 Fe1 C94 176.8(5) . . ?
C95 Fe1 C94 41.3(5) . . ?
C92 Fe1 C94 67.9(6) . . ?
C104 Fe1 C91 135.1(5) . . ?
C93 Fe1 C91 66.8(6) . . ?
C101 Fe1 C91 112.8(6) . . ?
C103 Fe1 C91 176.2(5) . . ?
C105 Fe1 C91 109.7(6) . . ?
C95 Fe1 C91 41.3(5) . . ?
C92 Fe1 C91 39.6(5) . . ?
C94 Fe1 C91 68.6(6) . . ?
C104 Fe1 C102 68.6(5) . . ?
C93 Fe1 C102 139.1(8) . . ?
C101 Fe1 C102 39.7(6) . . ?
C103 Fe1 C102 40.6(6) . . ?
C105 Fe1 C102 67.6(7) . . ?
C95 Fe1 C102 112.9(5) . . ?
C92 Fe1 C102 178.0(7) . . ?
C94 Fe1 C102 111.8(7) . . ?
C91 Fe1 C102 142.4(6) . . ?
C113 Fe2 C111 68.5(5) . . ?
C113 Fe2 C121 175.4(5) . . ?
C111 Fe2 C121 109.5(5) . . ?
C113 Fe2 C125 144.0(4) . . ?
C111 Fe2 C125 135.5(5) . . ?
C121 Fe2 C125 40.2(4) . . ?
C113 Fe2 C115 67.4(5) . . ?
C111 Fe2 C115 40.0(7) . . ?
C121 Fe2 C115 113.9(5) . . ?
C125 Fe2 C115 111.8(6) . . ?
C113 Fe2 C112 40.3(5) . . ?
C111 Fe2 C112 41.0(6) . . ?
C121 Fe2 C112 135.5(6) . . ?
C125 Fe2 C112 175.4(4) . . ?
C115 Fe2 C112 67.3(7) . . ?
C113 Fe2 C122 136.0(6) . . ?
C111 Fe2 C122 112.8(7) . . ?
C121 Fe2 C122 40.4(5) . . ?
C125 Fe2 C122 67.5(5) . . ?
C115 Fe2 C122 142.9(6) . . ?
C112 Fe2 C122 110.3(7) . . ?
C113 Fe2 C123 111.7(6) . . ?
C111 Fe2 C123 144.7(10) . . ?
C121 Fe2 C123 67.4(5) . . ?
C125 Fe2 C123 65.9(6) . . ?
C115 Fe2 C123 175.1(9) . . ?
C112 Fe2 C123 115.4(8) . . ?
C122 Fe2 C123 41.1(6) . . ?
C113 Fe2 C116 41.1(5) . . ?
C111 Fe2 C116 67.9(7) . . ?
C121 Fe2 C116 142.7(5) . . ?
C125 Fe2 C116 114.3(5) . . ?
C115 Fe2 C116 39.5(6) . . ?
C112 Fe2 C116 68.1(6) . . ?
C122 Fe2 C116 176.8(5) . . ?
C123 Fe2 C116 136.7(6) . . ?
C113 Fe2 C124 114.4(5) . . ?
C111 Fe2 C124 174.5(8) . . ?
C121 Fe2 C124 67.9(5) . . ?
C125 Fe2 C124 39.5(5) . . ?
C115 Fe2 C124 135.9(9) . . ?
C112 Fe2 C124 144.2(6) . . ?
C122 Fe2 C124 68.7(7) . . ?
C123 Fe2 C124 39.6(7) . . ?
C116 Fe2 C124 110.9(7) . . ?
C1 N1 C11 118.6(9) . . ?
C1 N1 Mo1 118.1(7) . . ?
C11 N1 Mo1 122.3(7) . . ?
C1 N2 C21 118.6(9) . . ?
C1 N2 Mo2 117.2(7) . . ?
C21 N2 Mo2 124.1(7) . . ?
C2 N3 C31 118.3(10) . . ?
C2 N3 Mo1 117.2(8) . . ?
C31 N3 Mo1 124.2(8) . . ?
C2 N4 C41 111.6(11) . . ?
C2 N4 C41' 129.3(15) . . ?
C41 N4 C41' 18.2(12) . . ?
C2 N4 Mo2 116.3(8) . . ?
C41 N4 Mo2 131.9(10) . . ?
C41' N4 Mo2 113.8(13) . . ?
C3 N5 C51 117.3(9) . . ?
C3 N5 Mo3 118.3(7) . . ?
C51 N5 Mo3 124.3(7) . . ?
C3 N6 C61 119.3(9) . . ?
C3 N6 Mo4 118.7(7) . . ?
C61 N6 Mo4 121.5(7) . . ?
C4 N7 C71 118.8(9) . . ?
C4 N7 Mo3 116.5(7) . . ?
C71 N7 Mo3 123.5(7) . . ?
C4 N8 C81 120.7(9) . . ?
C4 N8 Mo4 117.5(7) . . ?
C81 N8 Mo4 121.8(7) . . ?
C17 O1 C14 118.5(14) . . ?
C24 O2 C27 118.3(13) . . ?
C54 O5 C57 116.5(13) . . ?
C67 O6 C64 115.1(12) . . ?
C74 O7 C77 118.2(13) . . ?
C84 O8 C87 117.0(11) . . ?
C5 O9 Mo1 116.4(7) . . ?
C5 O10 Mo2 117.2(7) . . ?
C6 O11 Mo1 116.3(7) . . ?
C6 O12 Mo2 116.3(7) . . ?
C7 O13 Mo3 115.9(7) . . ?
C7 O14 Mo4 116.2(7) . . ?
C8 O15 Mo3 117.4(7) . . ?
C8 O16 Mo4 116.8(7) . . ?
N2 C1 N1 119.0(10) . . ?
N4 C2 N3 120.8(10) . . ?
N6 C3 N5 117.5(9) . . ?
N8 C4 N7 119.8(10) . . ?
O9 C5 O10 122.1(10) . . ?
O9 C5 C104 118.6(11) . . ?
O10 C5 C104 119.3(11) . . ?
O11 C6 O12 123.1(10) . . ?
O11 C6 C121 119.3(12) . . ?
O12 C6 C121 117.6(12) . . ?
O14 C7 O13 123.4(10) . . ?
O14 C7 C113 119.3(11) . . ?
O13 C7 C113 117.3(12) . . ?
O16 C8 O15 121.4(9) . . ?
O16 C8 C95 119.2(11) . 2_655 ?
O15 C8 C95 119.3(11) . 2_655 ?
C12 C11 C16 117.5(11) . . ?
C12 C11 N1 124.9(10) . . ?
C16 C11 N1 117.5(10) . . ?
C11 C12 C13 121.1(11) . . ?
C14 C13 C12 119.9(12) . . ?
C15 C14 O1 116.1(13) . . ?
C15 C14 C13 119.7(12) . . ?
O1 C14 C13 124.2(13) . . ?
C14 C15 C16 120.1(12) . . ?
C15 C16 C11 121.4(11) . . ?
C26 C21 C22 117.9(11) . . ?
C26 C21 N2 119.4(10) . . ?
C22 C21 N2 122.6(10) . . ?
C23 C22 C21 120.0(11) . . ?
C24 C23 C22 121.8(12) . . ?
O2 C24 C25 118.0(14) . . ?
O2 C24 C23 124.2(13) . . ?
C25 C24 C23 117.8(13) . . ?
C24 C25 C26 120.9(13) . . ?
C21 C26 C25 121.6(12) . . ?
C36 C31 C32 118.7(14) . . ?
C36 C31 N3 122.0(13) . . ?
C32 C31 N3 119.2(11) . . ?
C33 C32 C31 120.7(14) . . ?
C32 C33 C34 119.7(17) . . ?
C33 C34 O3' 127(2) . . ?
C33 C34 C35 120.2(15) . . ?
O3' C34 C35 113(2) . . ?
C33 C34 O3 102(3) . . ?
O3' C34 O3 25.4(19) . . ?
C35 C34 O3 138(3) . . ?
C36 C35 C34 118.9(16) . . ?
C35 C36 C31 121.8(17) . . ?
C37 O3 C34 102(4) . . ?
C34 O3' C37' 114(2) . . ?
C42 C41 C46 116.8(15) . . ?
C42 C41 N4 127.1(15) . . ?
C46 C41 N4 115.9(14) . . ?
C43 C42 C41 122.4(18) . . ?
C44 C43 C42 120(2) . . ?
C43 C44 C45 121(2) . . ?
C43 C44 O4 114(2) . . ?
C45 C44 O4 125(2) . . ?
C46 C45 C44 117(2) . . ?
C41 C46 C45 123(2) . . ?
C47 O4 C44 116(2) . . ?
C42' C41' C46' 118(2) . . ?
C42' C41' N4 121(2) . . ?
C46' C41' N4 120(2) . . ?
C41' C42' C43' 123(3) . . ?
C44' C43' C42' 117(3) . . ?
C43' C44' C45' 123(3) . . ?
C43' C44' O4' 121(3) . . ?
C45' C44' O4' 116(3) . . ?
C46' C45' C44' 117(3) . . ?
C45' C46' C41' 122(3) . . ?
C47' O4' C44' 117(3) . . ?
C56 C51 C52 117.4(10) . . ?
C56 C51 N5 119.3(10) . . ?
C52 C51 N5 123.3(10) . . ?
C53 C52 C51 121.4(12) . . ?
C54 C53 C52 120.1(12) . . ?
C53 C54 O5 125.8(14) . . ?
C53 C54 C55 119.1(13) . . ?
O5 C54 C55 115.1(14) . . ?
C56 C55 C54 120.9(13) . . ?
C55 C56 C51 121.1(12) . . ?
C62 C61 N6 124.7(11) . . ?
C62 C61 C66 120.4(12) . . ?
N6 C61 C66 114.7(10) . . ?
C61 C62 C63 121.2(11) . . ?
C64 C63 C62 120.4(12) . . ?
C63 C64 O6 127.3(12) . . ?
C63 C64 C65 120.2(13) . . ?
O6 C64 C65 112.5(13) . . ?
C66 C65 C64 119.7(14) . . ?
C65 C66 C61 118.0(14) . . ?
C76 C71 C72 118.6(11) . . ?
C76 C71 N7 118.5(10) . . ?
C72 C71 N7 122.9(12) . . ?
C71 C72 C73 119.6(14) . . ?
C74 C73 C72 120.9(14) . . ?
O7 C74 C73 115.7(14) . . ?
O7 C74 C75 126.3(15) . . ?
C73 C74 C75 118.0(13) . . ?
C74 C75 C76 122.5(13) . . ?
C75 C76 C71 120.1(11) . . ?
C82 C81 C86 117.9(11) . . ?
C82 C81 N8 123.9(10) . . ?
C86 C81 N8 118.2(10) . . ?
C83 C82 C81 121.8(12) . . ?
C84 C83 C82 119.8(12) . . ?
C83 C84 C85 120.5(11) . . ?
C83 C84 O8 125.9(11) . . ?
C85 C84 O8 113.5(11) . . ?
C84 C85 C86 120.1(12) . . ?
C85 C86 C81 119.8(12) . . ?
C92 C91 C95 107.8(13) . . ?
C92 C91 Fe1 69.5(8) . . ?
C95 C91 Fe1 68.5(7) . . ?
C93 C92 C91 109.0(12) . . ?
C93 C92 Fe1 69.6(8) . . ?
C91 C92 Fe1 70.9(7) . . ?
C92 C93 C94 110.2(12) . . ?
C92 C93 Fe1 70.9(8) . . ?
C94 C93 Fe1 70.6(7) . . ?
C93 C94 C95 106.3(13) . . ?
C93 C94 Fe1 68.9(8) . . ?
C95 C94 Fe1 69.0(7) . . ?
C94 C95 C91 106.6(11) . . ?
C94 C95 C8 127.2(11) . 2_655 ?
C91 C95 C8 125.9(11) . 2_655 ?
C94 C95 Fe1 69.7(7) . . ?
C91 C95 Fe1 70.2(7) . . ?
C8 C95 Fe1 120.0(7) 2_655 . ?
C102 C101 C105 108.5(13) . . ?
C102 C101 Fe1 71.5(9) . . ?
C105 C101 Fe1 69.9(7) . . ?
C101 C102 C103 108.3(13) . . ?
C101 C102 Fe1 68.8(8) . . ?
C103 C102 Fe1 68.5(7) . . ?
C102 C103 C104 107.2(15) . . ?
C102 C103 Fe1 70.9(8) . . ?
C104 C103 Fe1 68.7(7) . . ?
C105 C104 C103 107.8(11) . . ?
C105 C104 C5 125.8(12) . . ?
C103 C104 C5 126.2(13) . . ?
C105 C104 Fe1 70.6(7) . . ?
C103 C104 Fe1 69.9(7) . . ?
C5 C104 Fe1 120.9(8) . . ?
C104 C105 C101 108.0(14) . . ?
C104 C105 Fe1 69.0(7) . . ?
C101 C105 Fe1 69.1(8) . . ?
C115 C111 C112 106.9(14) . . ?
C115 C111 Fe2 70.1(10) . . ?
C112 C111 Fe2 70.2(8) . . ?
C113 C112 C111 107.4(15) . . ?
C113 C112 Fe2 68.9(8) . . ?
C111 C112 Fe2 68.8(9) . . ?
C112 C113 C116 108.5(12) . . ?
C112 C113 C7 126.6(13) . . ?
C116 C113 C7 124.9(12) . . ?
C112 C113 Fe2 70.8(7) . . ?
C116 C113 Fe2 70.9(7) . . ?
C7 C113 Fe2 123.1(8) . . ?
C116 C115 C111 111.1(15) . . ?
C116 C115 Fe2 71.4(8) . . ?
C111 C115 Fe2 69.9(10) . . ?
C115 C116 C113 106.0(15) . . ?
C115 C116 Fe2 69.0(9) . . ?
C113 C116 Fe2 68.0(7) . . ?
C125 C121 C122 108.1(10) . . ?
C125 C121 C6 125.4(12) . . ?
C122 C121 C6 126.1(13) . . ?
C125 C121 Fe2 69.9(6) . . ?
C122 C121 Fe2 71.0(7) . . ?
C6 C121 Fe2 119.5(8) . . ?
C121 C122 C123 105.1(16) . . ?
C121 C122 Fe2 68.7(8) . . ?
C123 C122 Fe2 69.5(9) . . ?
C124 C123 C122 109.9(15) . . ?
C124 C123 Fe2 70.5(10) . . ?
C122 C123 Fe2 69.4(8) . . ?
C125 C124 C123 106.0(14) . . ?
C125 C124 Fe2 68.8(7) . . ?
C123 C124 Fe2 69.9(10) . . ?
C124 C125 C121 110.8(13) . . ?
C124 C125 Fe2 71.7(8) . . ?
C121 C125 Fe2 69.9(6) . . ?
C3S C2S C2S 153.0(7) . 2_755 ?
C2S C3S C1S 138.2(8) . 2_755 ?
C5S C4S C6S 107.2(7) 2_655 . ?
C8S C7S C17S 67.2 . . ?
C8S C7S C9S 105.6(7) . 2_654 ?
C17S C7S C9S 81.0(6) . 2_654 ?
C7S C8S C17S 69.2 . . ?
C7S C8S C9S 47.0(5) . 2_654 ?
C17S C8S C9S 63.7(5) . 2_654 ?
C7S C9S C17S 44.2(5) 2_654 2_654 ?
C7S C9S C8S 27.4(3) 2_654 2_654 ?
C17S C9S C8S 38.6(4) 2_654 2_654 ?
C18S C10S C11S 101.7 . . ?
C10S C11S C18S 31.2 . . ?
C16S C12S C14S 39.7 . . ?
C10S C18S C11S 47.1 . . ?
C16S C14S C12S 35.0 . . ?
C12S C16S C14S 105.3 . . ?
C8S C17S C7S 43.6 . . ?
C8S C17S C9S 77.7(6) . 2_654 ?
C7S C17S C9S 54.9(5) . 2_654 ?
C8S C17S C13S 110.5(5) . 2_654 ?
C7S C17S C13S 130.3(5) . 2_654 ?
C9S C17S C13S 81.7(7) 2_654 2_654 ?
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 Mo2 2.084(2) . y
Mo1 N1 2.102(8) . y
Mo1 N3 2.115(9) . y
Mo1 O9 2.123(6) . y
Mo1 O11 2.130(7) . y
Mo2 N2 2.134(8) . y
Mo2 N4 2.134(9) . y
Mo2 O10 2.138(7) . y
Mo2 O12 2.147(7) . y
Mo3 Mo4 2.075(2) . y
Mo3 N5 2.119(8) . y
Mo3 O13 2.125(7) . y
Mo3 O15 2.138(7) . y
Mo3 N7 2.140(8) . y
Mo4 N6 2.089(8) . y
Mo4 O14 2.122(7) . y
Mo4 N8 2.138(8) . y
Mo4 O16 2.140(7) . y
Fe1 C104 2.006(11) . ?
Fe1 C93 2.016(13) . ?
Fe1 C101 2.018(14) . ?
Fe1 C103 2.023(13) . ?
Fe1 C105 2.028(13) . ?
Fe1 C95 2.028(11) . ?
Fe1 C92 2.032(13) . ?
Fe1 C94 2.038(13) . ?
Fe1 C91 2.050(13) . ?
Fe1 C102 2.054(13) . ?
Fe2 C113 2.017(12) . ?
Fe2 C111 2.024(16) . ?
Fe2 C121 2.024(10) . ?
Fe2 C125 2.025(9) . ?
Fe2 C115 2.026(16) . ?
Fe2 C112 2.041(14) . ?
Fe2 C122 2.054(15) . ?
Fe2 C123 2.055(16) . ?
Fe2 C116 2.057(14) . ?
Fe2 C124 2.062(16) . ?
N1 C1 1.332(14) . ?
N1 C11 1.405(13) . ?
N2 C1 1.321(13) . ?
N2 C21 1.427(14) . ?
N3 C2 1.321(15) . ?
N3 C31 1.445(15) . ?
N4 C2 1.315(15) . ?
N4 C41 1.380(17) . ?
N4 C41' 1.54(3) . ?
N5 C3 1.332(13) . ?
N5 C51 1.419(13) . ?
N6 C3 1.328(13) . ?
N6 C61 1.450(14) . ?
N7 C4 1.332(14) . ?
N7 C71 1.415(14) . ?
N8 C4 1.318(14) . ?
N8 C81 1.445(13) . ?
O1 C17 1.33(2) . ?
O1 C14 1.369(15) . ?
O2 C24 1.354(16) . ?
O2 C27 1.411(18) . ?
O5 C54 1.379(16) . ?
O5 C57 1.42(2) . ?
O6 C67 1.372(18) . ?
O6 C64 1.397(16) . ?
O7 C74 1.353(16) . ?
O7 C77 1.40(2) . ?
O8 C84 1.378(13) . ?
O8 C87 1.419(17) . ?
O9 C5 1.271(13) . ?
O10 C5 1.284(13) . ?
O11 C6 1.265(14) . ?
O12 C6 1.276(14) . ?
O13 C7 1.273(14) . ?
O14 C7 1.257(14) . ?
O15 C8 1.278(13) . ?
O16 C8 1.277(13) . ?
C5 C104 1.462(15) . ?
C6 C121 1.470(15) . ?
C7 C113 1.473(16) . ?
C8 C95 1.457(15) 2_655 ?
C11 C12 1.378(15) . ?
C11 C16 1.395(15) . ?
C12 C13 1.380(17) . ?
C13 C14 1.378(17) . ?
C14 C15 1.368(18) . ?
C15 C16 1.368(17) . ?
C21 C26 1.375(17) . ?
C21 C22 1.402(15) . ?
C22 C23 1.388(16) . ?
C23 C24 1.387(19) . ?
C24 C25 1.375(19) . ?
C25 C26 1.394(18) . ?
C31 C36 1.360(17) . ?
C31 C32 1.385(18) . ?
C32 C33 1.353(19) . ?
C33 C34 1.36(2) . ?
C34 O3' 1.39(2) . ?
C34 C35 1.40(3) . ?
C34 O3 1.54(5) . ?
C35 C36 1.34(2) . ?
C37 O3 1.45(3) . ?
C37' O3' 1.45(3) . ?
C41 C42 1.365(19) . ?
C41 C46 1.37(2) . ?
C42 C43 1.36(2) . ?
C43 C44 1.35(3) . ?
C44 C45 1.40(3) . ?
C44 O4 1.43(2) . ?
C45 C46 1.37(2) . ?
C47 O4 1.32(5) . ?
C41' C42' 1.36(2) . ?
C41' C46' 1.36(2) . ?
C42' C43' 1.36(3) . ?
C43' C44' 1.35(4) . ?
C44' C45' 1.41(4) . ?
C44' O4' 1.43(3) . ?
C45' C46' 1.36(3) . ?
C47' O4' 1.31(5) . ?
C51 C56 1.371(15) . ?
C51 C52 1.387(15) . ?
C52 C53 1.386(16) . ?
C53 C54 1.347(18) . ?
C54 C55 1.384(19) . ?
C55 C56 1.367(17) . ?
C61 C62 1.317(16) . ?
C61 C66 1.466(18) . ?
C62 C63 1.407(18) . ?
C63 C64 1.339(18) . ?
C64 C65 1.440(18) . ?
C65 C66 1.365(19) . ?
C71 C76 1.380(16) . ?
C71 C72 1.393(17) . ?
C72 C73 1.422(19) . ?
C73 C74 1.36(2) . ?
C74 C75 1.373(19) . ?
C75 C76 1.379(17) . ?
C81 C82 1.379(15) . ?
C81 C86 1.397(16) . ?
C82 C83 1.370(16) . ?
C83 C84 1.353(16) . ?
C84 C85 1.372(17) . ?
C85 C86 1.386(17) . ?
C91 C92 1.384(18) . ?
C91 C95 1.438(17) . ?
C92 C93 1.37(2) . ?
C93 C94 1.405(18) . ?
C94 C95 1.434(17) . ?
C95 C8 1.457(15) 2_655 ?
C101 C102 1.38(2) . ?
C101 C105 1.416(18) . ?
C102 C103 1.42(2) . ?
C103 C104 1.426(18) . ?
C104 C105 1.394(18) . ?
C111 C115 1.38(2) . ?
C111 C112 1.42(2) . ?
C112 C113 1.398(18) . ?
C113 C116 1.430(18) . ?
C115 C116 1.381(19) . ?
C121 C125 1.392(15) . ?
C121 C122 1.407(19) . ?
C122 C123 1.44(2) . ?
C123 C124 1.39(2) . ?
C124 C125 1.382(17) . ?
C1S C3S 1.276(16) 2_755 ?
C2S C2S 1.466(16) 2_755 ?
C3S C1S 1.276(16) 2_755 ?
C4S C5S 1.506(16) 2_655 ?
C4S C6S 1.6650 . ?
C5S C4S 1.506(16) 2_655 ?
C7S C17S 1.2920 . ?
C7S C9S 1.517(17) 2_654 ?
C8S C17S 1.2743 . ?
C9S C7S 1.517(17) 2_654 ?
C10S C11S 1.3710 . ?
