#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:06:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179362 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325960.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_4325960
loop_
_publ_author_name
'Michael Nippe'
'Eckhard Bill'
'John F. Berry'
_publ_contact_author_address
;Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       berry@chem.wisc.edu
_publ_contact_author_name        'John F. Berry'
_publ_contact_author_phone       809-608-262-7534
_publ_section_title
;
 Group 6 Complexes with Iron and Zinc Heterometals: Understanding the
 Structural, Spectroscopic, and Electrochemical Properties of a Complete
 Series of M M...M' Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7650
_journal_page_last               7661
_journal_paper_doi               10.1021/ic2011315
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C40 H32 Cl2 Cr Mo2 N12, 2(C H2 Cl2) '
_chemical_formula_sum            'C42 H36 Cl6 Fe Mo2 N12'
_chemical_formula_weight         1169.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.3450(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.990(2)
_cell_length_b                   16.1333(17)
_cell_length_c                   15.8462(17)
_cell_measurement_reflns_used    9351
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3060
_cell_measurement_theta_min      2.3230
_cell_volume                     4490.3(8)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30° ω scans'
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36877
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.8378
_exptl_absorpt_correction_T_min  0.7634
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.322
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0475P)²+11.5292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                4474
_reflns_number_total             5605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2011315_si_002_1.cif
_cod_data_source_block           berry64
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4325960
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Fe1 Fe 0.5000 1.43711(3) 0.2500 0.01373(12) Uani 1 2 d S
Mo1 Mo 0.5000 1.135488(18) 0.2500 0.01049(8) Uani 1 2 d S
Mo2 Mo 0.5000 1.265914(19) 0.2500 0.01016(8) Uani 1 2 d S
Cl1S Cl 0.61564(5) 0.85690(5) 0.50113(6) 0.0361(2) Uani 1 1 d .
Cl2S Cl 0.65833(6) 0.76601(8) 0.36828(9) 0.0599(3) Uani 1 1 d .
Cl1 Cl 0.5000 1.58194(6) 0.2500 0.0230(2) Uani 1 2 d S
Cl2 Cl 0.5000 0.96521(6) 0.2500 0.01726(19) Uani 1 2 d S
N1 N 0.56747(12) 1.41108(14) 0.16729(15) 0.0143(4) Uani 1 1 d .
N2 N 0.59943(13) 1.27558(13) 0.21878(15) 0.0129(4) Uani 1 1 d .
N3 N 0.61414(12) 1.13430(13) 0.24417(15) 0.0122(4) Uani 1 1 d .
N4 N 0.60560(12) 1.40973(13) 0.36436(15) 0.0130(4) Uani 1 1 d .
N5 N 0.56880(13) 1.27853(13) 0.39097(15) 0.0133(4) Uani 1 1 d .
N6 N 0.55167(12) 1.13741(13) 0.40159(15) 0.0125(4) Uani 1 1 d .
C1S C 0.58341(19) 0.7956(2) 0.4010(2) 0.0276(7) Uani 1 1 d .
H1SA H 0.5581 0.7454 0.4117 0.033 Uiso 1 1 calc R
H1SB H 0.5454 0.8274 0.3508 0.033 Uiso 1 1 calc R
C10 C 0.56865(16) 1.47449(17) 0.11164(19) 0.0174(5) Uani 1 1 d .
H10A H 0.5405 1.5230 0.1122 0.021 Uiso 1 1 calc R
C11 C 0.60784(16) 1.47311(18) 0.0547(2) 0.0198(6) Uani 1 1 d .
H11A H 0.6075 1.5195 0.0176 0.024 Uiso 1 1 calc R
C12 C 0.64807(17) 1.40148(18) 0.0529(2) 0.0209(6) Uani 1 1 d .
H12A H 0.6756 1.3980 0.0140 0.025 Uiso 1 1 calc R
C13 C 0.64752(16) 1.33590(17) 0.10791(19) 0.0177(5) Uani 1 1 d .
H13A H 0.6745 1.2866 0.1066 0.021 Uiso 1 1 calc R
C14 C 0.60723(15) 1.34130(16) 0.16619(17) 0.0132(5) Uani 1 1 d .
C30 C 0.65675(15) 1.06386(17) 0.25662(18) 0.0156(5) Uani 1 1 d .
H30A H 0.6338 1.0125 0.2607 0.019 Uiso 1 1 calc R
C31 C 0.73131(16) 1.06331(18) 0.26354(19) 0.0188(6) Uani 1 1 d .
H31A H 0.7580 1.0126 0.2683 0.023 Uiso 1 1 calc R
C32 C 0.76657(16) 1.13903(18) 0.26335(19) 0.0194(6) Uani 1 1 d .
H32A H 0.8188 1.1410 0.2719 0.023 Uiso 1 1 calc R
C33 C 0.72488(15) 1.21099(17) 0.25061(19) 0.0166(5) Uani 1 1 d .
H33A H 0.7487 1.2630 0.2517 0.020 Uiso 1 1 calc R
C34 C 0.64686(15) 1.20778(16) 0.23592(18) 0.0133(5) Uani 1 1 d .
C40 C 0.65986(16) 1.46849(17) 0.37860(19) 0.0166(5) Uani 1 1 d .
H40A H 0.6480 1.5155 0.3396 0.020 Uiso 1 1 calc R
C41 C 0.73146(15) 1.46373(17) 0.44663(19) 0.0174(6) Uani 1 1 d .
H41A H 0.7684 1.5057 0.4538 0.021 Uiso 1 1 calc R
C42 C 0.74758(15) 1.39558(17) 0.50419(19) 0.0174(5) Uani 1 1 d .
H42A H 0.7959 1.3909 0.5527 0.021 Uiso 1 1 calc R
C43 C 0.69370(15) 1.33472(17) 0.49114(18) 0.0150(5) Uani 1 1 d .
H43A H 0.7045 1.2883 0.5310 0.018 Uiso 1 1 calc R
C44 C 0.62223(15) 1.34152(16) 0.41827(17) 0.0125(5) Uani 1 1 d .
C60 C 0.55755(14) 1.06843(17) 0.45313(18) 0.0142(5) Uani 1 1 d .
H60A H 0.5446 1.0165 0.4228 0.017 Uiso 1 1 calc R
C61 C 0.58118(15) 1.06949(17) 0.54671(18) 0.0162(5) Uani 1 1 d .
H61A H 0.5863 1.0194 0.5800 0.019 Uiso 1 1 calc R
C62 C 0.59743(16) 1.14578(18) 0.59173(19) 0.0184(6) Uani 1 1 d .
H62A H 0.6115 1.1487 0.6559 0.022 Uiso 1 1 calc R
C63 C 0.59279(16) 1.21655(17) 0.54161(18) 0.0155(5) Uani 1 1 d .
H63A H 0.6031 1.2690 0.5711 0.019 Uiso 1 1 calc R
C64 C 0.57275(15) 1.21145(16) 0.44639(18) 0.0135(5) Uani 1 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N4 Fe1 N4 156.58(12) 2_655 .
N4 Fe1 N1 84.03(8) 2_655 2_655
N4 Fe1 N1 91.50(8) . 2_655
N4 Fe1 N1 91.50(8) 2_655 .
N4 Fe1 N1 84.03(8) . .
N1 Fe1 N1 157.93(12) 2_655 .
N4 Fe1 Cl1 101.71(6) 2_655 .
N4 Fe1 Cl1 101.71(6) . .
N1 Fe1 Cl1 101.04(6) 2_655 .
N1 Fe1 Cl1 101.04(6) . .
N4 Fe1 Mo2 78.29(6) 2_655 .
N4 Fe1 Mo2 78.29(6) . .
N1 Fe1 Mo2 78.96(6) 2_655 .
N1 Fe1 Mo2 78.96(6) . .
Cl1 Fe1 Mo2 180.0 . .
Mo2 Mo1 N3 90.50(6) . 2_655
Mo2 Mo1 N3 90.50(6) . .
N3 Mo1 N3 179.00(11) 2_655 .
Mo2 Mo1 N6 89.20(6) . 2_655
N3 Mo1 N6 90.48(8) 2_655 2_655
N3 Mo1 N6 89.54(8) . 2_655
Mo2 Mo1 N6 89.20(6) . .
N3 Mo1 N6 89.54(8) 2_655 .
N3 Mo1 N6 90.48(8) . .
N6 Mo1 N6 178.40(11) 2_655 .
Mo2 Mo1 Cl2 180.0 . .
N3 Mo1 Cl2 89.50(6) 2_655 .
N3 Mo1 Cl2 89.50(6) . .
N6 Mo1 Cl2 90.80(6) 2_655 .
N6 Mo1 Cl2 90.80(6) . .
Mo1 Mo2 N5 95.50(6) . .
Mo1 Mo2 N5 95.50(6) . 2_655
N5 Mo2 N5 169.01(12) . 2_655
Mo1 Mo2 N2 94.19(6) . .
N5 Mo2 N2 89.55(9) . .
N5 Mo2 N2 89.65(9) 2_655 .
Mo1 Mo2 N2 94.19(6) . 2_655
N5 Mo2 N2 89.65(9) . 2_655
N5 Mo2 N2 89.55(9) 2_655 2_655
N2 Mo2 N2 171.61(12) . 2_655
Mo1 Mo2 Fe1 180.0 . .
N5 Mo2 Fe1 84.50(6) . .
N5 Mo2 Fe1 84.50(6) 2_655 .
N2 Mo2 Fe1 85.81(6) . .
N2 Mo2 Fe1 85.81(6) 2_655 .
C10 N1 C14 118.0(2) . .
C10 N1 Fe1 113.68(18) . .
C14 N1 Fe1 128.29(18) . .
C34 N2 C14 120.9(2) . .
C34 N2 Mo2 117.83(17) . .
C14 N2 Mo2 120.02(17) . .
C30 N3 C34 118.0(2) . .
C30 N3 Mo1 122.65(18) . .
C34 N3 Mo1 119.09(17) . .
C40 N4 C44 118.9(2) . .
C40 N4 Fe1 113.48(18) . .
C44 N4 Fe1 127.58(18) . .
C64 N5 C44 121.5(2) . .
C64 N5 Mo2 117.21(17) . .
C44 N5 Mo2 118.91(17) . .
C60 N6 C64 117.5(2) . .
C60 N6 Mo1 122.64(18) . .
C64 N6 Mo1 119.62(17) . .
Cl2S C1S Cl1S 111.97(19) . .
Cl2S C1S H1SA 109.2 . .
Cl1S C1S H1SA 109.2 . .
Cl2S C1S H1SB 109.2 . .
Cl1S C1S H1SB 109.2 . .
H1SA C1S H1SB 107.9 . .
N1 C10 C11 124.3(3) . .
N1 C10 H10A 117.9 . .
C11 C10 H10A 117.9 . .
C10 C11 C12 117.8(3) . .
C10 C11 H11A 121.1 . .
C12 C11 H11A 121.1 . .
C13 C12 C11 119.4(3) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C12 C13 C14 120.4(3) . .
C12 C13 H13A 119.8 . .
C14 C13 H13A 119.8 . .
N1 C14 N2 115.9(2) . .
N1 C14 C13 120.2(2) . .
N2 C14 C13 123.6(2) . .
N3 C30 C31 123.5(3) . .
N3 C30 H30A 118.3 . .
C31 C30 H30A 118.3 . .
C30 C31 C32 118.3(3) . .
C30 C31 H31A 120.8 . .
C32 C31 H31A 120.8 . .
C33 C32 C31 119.3(3) . .
C33 C32 H32A 120.3 . .
C31 C32 H32A 120.3 . .
C32 C33 C34 120.2(3) . .
C32 C33 H33A 119.9 . .
C34 C33 H33A 119.9 . .
N3 C34 N2 114.9(2) . .
N3 C34 C33 120.2(2) . .
N2 C34 C33 124.8(2) . .
N4 C40 C41 123.5(3) . .
N4 C40 H40A 118.2 . .
C41 C40 H40A 118.2 . .
C40 C41 C42 117.6(3) . .
C40 C41 H41A 121.2 . .
C42 C41 H41A 121.2 . .
C43 C42 C41 120.1(3) . .
C43 C42 H42A 120.0 . .
C41 C42 H42A 120.0 . .
C42 C43 C44 119.7(3) . .
C42 C43 H43A 120.1 . .
C44 C43 H43A 120.1 . .
N4 C44 N5 115.6(2) . .
N4 C44 C43 120.0(2) . .
N5 C44 C43 124.1(2) . .
N6 C60 C61 123.8(3) . .
N6 C60 H60A 118.1 . .
C61 C60 H60A 118.1 . .
C60 C61 C62 118.6(3) . .
C60 C61 H61A 120.7 . .
C62 C61 H61A 120.7 . .
C63 C62 C61 118.9(3) . .
C63 C62 H62A 120.5 . .
C61 C62 H62A 120.5 . .
C62 C63 C64 120.1(3) . .
C62 C63 H63A 120.0 . .
C64 C63 H63A 120.0 . .
N6 C64 N5 114.9(2) . .
N6 C64 C63 120.8(2) . .
N5 C64 C63 124.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N4 2.177(2) 2_655
Fe1 N4 2.177(2) .
Fe1 N1 2.194(2) 2_655
Fe1 N1 2.194(2) .
Fe1 Cl1 2.3365(11) .
Fe1 Mo2 2.7620(7) .
Mo1 Mo2 2.1042(5) .
Mo1 N3 2.204(2) 2_655
Mo1 N3 2.204(2) .
Mo1 N6 2.223(2) 2_655
Mo1 N6 2.223(2) .
Mo1 Cl2 2.7471(10) .
Mo2 N5 2.126(2) .
Mo2 N5 2.126(2) 2_655
Mo2 N2 2.132(2) .
Mo2 N2 2.132(2) 2_655
Cl1S C1S 1.769(3) .
Cl2S C1S 1.756(3) .
N1 C10 1.356(3) .
N1 C14 1.359(3) .
N2 C34 1.377(3) .
N2 C14 1.391(3) .
N3 C30 1.365(3) .
N3 C34 1.368(3) .
N4 C40 1.354(3) .
N4 C44 1.355(3) .
N5 C64 1.378(3) .
N5 C44 1.384(3) .
N6 C60 1.360(3) .
N6 C64 1.369(3) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C10 C11 1.372(4) .
C10 H10A 0.9500 .
C11 C12 1.391(4) .
C11 H11A 0.9500 .
C12 C13 1.374(4) .
C12 H12A 0.9500 .
C13 C14 1.408(4) .
C13 H13A 0.9500 .
C30 C31 1.378(4) .
C30 H30A 0.9500 .
C31 C32 1.394(4) .
C31 H31A 0.9500 .
C32 C33 1.376(4) .
C32 H32A 0.9500 .
C33 C34 1.411(4) .
C33 H33A 0.9500 .
C40 C41 1.379(4) .
C40 H40A 0.9500 .
C41 C42 1.386(4) .
C41 H41A 0.9500 .
C42 C43 1.376(4) .
C42 H42A 0.9500 .
C43 C44 1.413(4) .
C43 H43A 0.9500 .
C60 C61 1.377(4) .
C60 H60A 0.9500 .
C61 C62 1.397(4) .
C61 H61A 0.9500 .
C62 C63 1.374(4) .
C62 H62A 0.9500 .
C63 C64 1.411(4) .
C63 H63A 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 Mo1 Mo2 N5 100.26(8) 2_655 .
N3 Mo1 Mo2 N5 -79.74(8) . .
N6 Mo1 Mo2 N5 -169.27(8) 2_655 .
N6 Mo1 Mo2 N5 10.73(8) . .
Cl2 Mo1 Mo2 N5 -78(100) . .
N3 Mo1 Mo2 N5 -79.74(8) 2_655 2_655
N3 Mo1 Mo2 N5 100.26(8) . 2_655
N6 Mo1 Mo2 N5 10.73(8) 2_655 2_655
N6 Mo1 Mo2 N5 -169.27(8) . 2_655
Cl2 Mo1 Mo2 N5 102(100) . 2_655
N3 Mo1 Mo2 N2 -169.79(8) 2_655 .
N3 Mo1 Mo2 N2 10.21(8) . .
N6 Mo1 Mo2 N2 -79.32(8) 2_655 .
N6 Mo1 Mo2 N2 100.68(8) . .
Cl2 Mo1 Mo2 N2 12(100) . .
N3 Mo1 Mo2 N2 10.21(8) 2_655 2_655
N3 Mo1 Mo2 N2 -169.79(8) . 2_655
N6 Mo1 Mo2 N2 100.68(8) 2_655 2_655
N6 Mo1 Mo2 N2 -79.32(8) . 2_655
Cl2 Mo1 Mo2 N2 -168(100) . 2_655
N3 Mo1 Mo2 Fe1 -2(24) 2_655 .
N3 Mo1 Mo2 Fe1 178(25) . .
N6 Mo1 Mo2 Fe1 88(25) 2_655 .
N6 Mo1 Mo2 Fe1 -92(24) . .
Cl2 Mo1 Mo2 Fe1 0(14) . .
N4 Fe1 Mo2 Mo1 -52(14) 2_655 .
N4 Fe1 Mo2 Mo1 128(13) . .
N1 Fe1 Mo2 Mo1 34(13) 2_655 .
N1 Fe1 Mo2 Mo1 -146(14) . .
Cl1 Fe1 Mo2 Mo1 0(14) . .
N4 Fe1 Mo2 N5 -154.33(9) 2_655 .
N4 Fe1 Mo2 N5 25.67(9) . .
N1 Fe1 Mo2 N5 -68.22(9) 2_655 .
N1 Fe1 Mo2 N5 111.78(9) . .
Cl1 Fe1 Mo2 N5 78(25) . .
N4 Fe1 Mo2 N5 25.67(9) 2_655 2_655
N4 Fe1 Mo2 N5 -154.33(9) . 2_655
N1 Fe1 Mo2 N5 111.78(9) 2_655 2_655
N1 Fe1 Mo2 N5 -68.22(9) . 2_655
Cl1 Fe1 Mo2 N5 -102(24) . 2_655
N4 Fe1 Mo2 N2 115.72(8) 2_655 .
N4 Fe1 Mo2 N2 -64.28(8) . .
N1 Fe1 Mo2 N2 -158.16(9) 2_655 .
N1 Fe1 Mo2 N2 21.84(9) . .
Cl1 Fe1 Mo2 N2 -12(24) . .
N4 Fe1 Mo2 N2 -64.28(8) 2_655 2_655
N4 Fe1 Mo2 N2 115.72(8) . 2_655
N1 Fe1 Mo2 N2 21.84(9) 2_655 2_655
N1 Fe1 Mo2 N2 -158.16(9) . 2_655
Cl1 Fe1 Mo2 N2 168(25) . 2_655
N4 Fe1 N1 C10 79.87(19) 2_655 .
N4 Fe1 N1 C10 -123.18(19) . .
N1 Fe1 N1 C10 157.63(19) 2_655 .
Cl1 Fe1 N1 C10 -22.37(19) . .
Mo2 Fe1 N1 C10 157.63(19) . .
N4 Fe1 N1 C14 -100.7(2) 2_655 .
N4 Fe1 N1 C14 56.3(2) . .
N1 Fe1 N1 C14 -22.9(2) 2_655 .
Cl1 Fe1 N1 C14 157.1(2) . .
Mo2 Fe1 N1 C14 -22.9(2) . .
Mo1 Mo2 N2 C34 -20.03(19) . .
N5 Mo2 N2 C34 75.45(19) . .
N5 Mo2 N2 C34 -115.51(19) 2_655 .
N2 Mo2 N2 C34 159.97(19) 2_655 .
Fe1 Mo2 N2 C34 159.97(19) . .
Mo1 Mo2 N2 C14 147.18(18) . .
N5 Mo2 N2 C14 -117.34(19) . .
N5 Mo2 N2 C14 51.70(19) 2_655 .
N2 Mo2 N2 C14 -32.82(18) 2_655 .
Fe1 Mo2 N2 C14 -32.82(18) . .
Mo2 Mo1 N3 C30 169.44(19) . .
N3 Mo1 N3 C30 -10.6(2) 2_655 .
N6 Mo1 N3 C30 -101.4(2) 2_655 .
N6 Mo1 N3 C30 80.2(2) . .
Cl2 Mo1 N3 C30 -10.56(19) . .
Mo2 Mo1 N3 C34 -4.55(19) . .
N3 Mo1 N3 C34 175.45(18) 2_655 .
N6 Mo1 N3 C34 84.65(19) 2_655 .
N6 Mo1 N3 C34 -93.76(19) . .
Cl2 Mo1 N3 C34 175.45(19) . .
N4 Fe1 N4 C40 150.38(18) 2_655 .
N1 Fe1 N4 C40 -131.22(18) 2_655 .
N1 Fe1 N4 C40 70.45(18) . .
Cl1 Fe1 N4 C40 -29.62(18) . .
Mo2 Fe1 N4 C40 150.38(18) . .
N4 Fe1 N4 C44 -27.5(2) 2_655 .
N1 Fe1 N4 C44 50.9(2) 2_655 .
N1 Fe1 N4 C44 -107.4(2) . .
Cl1 Fe1 N4 C44 152.5(2) . .
Mo2 Fe1 N4 C44 -27.5(2) . .
Mo1 Mo2 N5 C64 -20.46(19) . .
N5 Mo2 N5 C64 159.54(19) 2_655 .
N2 Mo2 N5 C64 -114.63(19) . .
N2 Mo2 N5 C64 73.7(2) 2_655 .
Fe1 Mo2 N5 C64 159.54(19) . .
Mo1 Mo2 N5 C44 142.14(18) . .
N5 Mo2 N5 C44 -37.86(18) 2_655 .
N2 Mo2 N5 C44 47.97(19) . .
N2 Mo2 N5 C44 -123.68(19) 2_655 .
Fe1 Mo2 N5 C44 -37.86(18) . .
Mo2 Mo1 N6 C60 168.83(19) . .
N3 Mo1 N6 C60 78.3(2) 2_655 .
N3 Mo1 N6 C60 -100.7(2) . .
N6 Mo1 N6 C60 168.83(19) 2_655 .
Cl2 Mo1 N6 C60 -11.17(19) . .
Mo2 Mo1 N6 C64 -5.32(19) . .
N3 Mo1 N6 C64 -95.8(2) 2_655 .
N3 Mo1 N6 C64 85.2(2) . .
N6 Mo1 N6 C64 -5.3(2) 2_655 .
Cl2 Mo1 N6 C64 174.68(19) . .
C14 N1 C10 C11 -0.5(4) . .
Fe1 N1 C10 C11 179.0(2) . .
N1 C10 C11 C12 1.0(4) . .
C10 C11 C12 C13 -0.4(4) . .
C11 C12 C13 C14 -0.6(4) . .
C10 N1 C14 N2 -175.0(2) . .
Fe1 N1 C14 N2 5.5(3) . .
C10 N1 C14 C13 -0.6(4) . .
Fe1 N1 C14 C13 180.00(19) . .
C34 N2 C14 N1 -168.3(2) . .
Mo2 N2 C14 N1 24.8(3) . .
C34 N2 C14 C13 17.4(4) . .
Mo2 N2 C14 C13 -149.4(2) . .
C12 C13 C14 N1 1.1(4) . .
C12 C13 C14 N2 175.1(3) . .
C34 N3 C30 C31 1.7(4) . .
Mo1 N3 C30 C31 -172.4(2) . .
N3 C30 C31 C32 4.0(4) . .
C30 C31 C32 C33 -4.0(4) . .
C31 C32 C33 C34 -1.4(4) . .
C30 N3 C34 N2 176.8(2) . .
Mo1 N3 C34 N2 -9.0(3) . .
C30 N3 C34 C33 -7.2(4) . .
Mo1 N3 C34 C33 167.05(19) . .
C14 N2 C34 N3 -147.7(2) . .
Mo2 N2 C34 N3 19.4(3) . .
C14 N2 C34 C33 36.5(4) . .
Mo2 N2 C34 C33 -156.4(2) . .
C32 C33 C34 N3 7.2(4) . .
C32 C33 C34 N2 -177.2(3) . .
C44 N4 C40 C41 -1.3(4) . .
Fe1 N4 C40 C41 -179.3(2) . .
N4 C40 C41 C42 -1.3(4) . .
C40 C41 C42 C43 1.5(4) . .
C41 C42 C43 C44 0.7(4) . .
C40 N4 C44 N5 -170.2(2) . .
Fe1 N4 C44 N5 7.5(3) . .
C40 N4 C44 C43 3.5(4) . .
Fe1 N4 C44 C43 -178.74(18) . .
C64 N5 C44 N4 -170.1(2) . .
Mo2 N5 C44 N4 28.1(3) . .
C64 N5 C44 C43 16.5(4) . .
Mo2 N5 C44 C43 -145.3(2) . .
C42 C43 C44 N4 -3.3(4) . .
C42 C43 C44 N5 169.9(2) . .
C64 N6 C60 C61 2.0(4) . .
Mo1 N6 C60 C61 -172.3(2) . .
N6 C60 C61 C62 2.5(4) . .
C60 C61 C62 C63 -3.1(4) . .
C61 C62 C63 C64 -0.8(4) . .
C60 N6 C64 N5 177.2(2) . .
Mo1 N6 C64 N5 -8.3(3) . .
C60 N6 C64 C63 -5.9(4) . .
Mo1 N6 C64 C63 168.6(2) . .
C44 N5 C64 N6 -143.0(2) . .
Mo2 N5 C64 N6 19.1(3) . .
C44 N5 C64 C63 40.2(4) . .
Mo2 N5 C64 C63 -157.6(2) . .
C62 C63 C64 N6 5.4(4) . .
C62 C63 C64 N5 -178.0(3) . .
