#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/82/7028209.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_7028209
loop_
_publ_author_name
'Falkenhagen, Jan P.'
'Limberg, Christian'
'Demeshko, Serhiy'
'Horn, Sebastian'
'Haumann, Michael'
'Braun, Beatrice'
'Mebs, Stefan'
_publ_section_title
;
 Iron-molybdenum-oxo complexes as initiators for olefin autoxidation with
 O2.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              806
_journal_page_last               816
_journal_paper_doi               10.1039/c3dt52349g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C36 H36 Fe2 Mo2 N8 O8, 2(C2 H3 N)'
_chemical_formula_sum            'C40 H42 Fe2 Mo2 N10 O8'
_chemical_formula_weight         1094.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                88.958(4)
_cell_angle_beta                 86.074(4)
_cell_angle_gamma                89.140(5)
_cell_formula_units_Z            1
_cell_length_a                   8.2347(4)
_cell_length_b                   10.7794(6)
_cell_length_c                   11.9562(6)
_cell_measurement_reflns_used    32925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      3.42
_cell_volume                     1058.53(9)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      ' 515 frames, detector distance = 100 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            21217
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.42
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           45
_diffrn_source_power             2.25
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  0.9314
_exptl_absorpt_correction_T_min  0.7800
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X-RED'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.754
_refine_diff_density_min         -1.656
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4154
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0895
_reflns_d_resolution_high        0.811
_reflns_d_resolution_low         5.963
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3162
_reflns_number_total             4154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52349g.txt
_cod_data_source_block           c:jf180-3
_cod_database_code               7028209
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4284(4) -0.4038(4) 0.6543(3) 0.0218(8) Uani 1 1 d .
H11 H 0.4230 -0.4938 0.6721 0.026 Uiso 1 1 calc R
H12 H 0.3946 -0.3905 0.5771 0.026 Uiso 1 1 calc R
C2 C 0.3139(4) -0.3347(4) 0.7347(3) 0.0208(8) Uani 1 1 d .
C3 C 0.1846(5) -0.3930(4) 0.7946(3) 0.0250(8) Uani 1 1 d .
H31 H 0.1694 -0.4798 0.7890 0.030 Uiso 1 1 calc R
C4 C 0.0793(5) -0.3220(4) 0.8620(3) 0.0283(9) Uani 1 1 d .
H41 H -0.0088 -0.3595 0.9048 0.034 Uiso 1 1 calc R
C5 C 0.1030(5) -0.1959(4) 0.8669(3) 0.0275(9) Uani 1 1 d .
H51 H 0.0301 -0.1451 0.9116 0.033 Uiso 1 1 calc R
C6 C 0.2349(5) -0.1446(4) 0.8057(3) 0.0218(8) Uani 1 1 d .
H61 H 0.2516 -0.0578 0.8097 0.026 Uiso 1 1 calc R
C7 C 0.6977(5) -0.3900(4) 0.5568(3) 0.0207(8) Uani 1 1 d .
H71 H 0.6314 -0.3780 0.4914 0.025 Uiso 1 1 calc R
H72 H 0.7344 -0.4779 0.5591 0.025 Uiso 1 1 calc R
C8 C 0.8442(5) -0.3068(3) 0.5440(3) 0.0197(8) Uani 1 1 d .
C9 C 0.9810(5) -0.3377(4) 0.4754(3) 0.0248(8) Uani 1 1 d .
H91 H 0.9844 -0.4119 0.4337 0.030 Uiso 1 1 calc R
C10 C 1.1119(5) -0.2591(4) 0.4687(3) 0.0249(8) Uani 1 1 d .
H101 H 1.2067 -0.2786 0.4222 0.030 Uiso 1 1 calc R
C11 C 1.1042(5) -0.1521(4) 0.5298(3) 0.0252(8) Uani 1 1 d .
H111 H 1.1943 -0.0979 0.5285 0.030 Uiso 1 1 calc R
C12 C 0.9609(5) -0.1254(4) 0.5937(3) 0.0225(8) Uani 1 1 d .
H121 H 0.9540 -0.0505 0.6346 0.027 Uiso 1 1 calc R
C13 C 0.6743(5) -0.4156(4) 0.7595(3) 0.0215(8) Uani 1 1 d .
H131 H 0.7920 -0.4287 0.7401 0.026 Uiso 1 1 calc R
H132 H 0.6261 -0.4976 0.7781 0.026 Uiso 1 1 calc R
C14 C 0.6528(4) -0.3342(4) 0.8613(3) 0.0191(7) Uani 1 1 d .
C15 C 0.6536(5) -0.3845(4) 0.9694(3) 0.0242(8) Uani 1 1 d .
H151 H 0.6611 -0.4717 0.9812 0.029 Uiso 1 1 calc R
C16 C 0.6433(5) -0.3053(4) 1.0593(3) 0.0278(9) Uani 1 1 d .
H161 H 0.6433 -0.3373 1.1339 0.033 Uiso 1 1 calc R
C17 C 0.6328(5) -0.1779(4) 1.0390(3) 0.0271(9) Uani 1 1 d .
H171 H 0.6255 -0.1215 1.0994 0.033 Uiso 1 1 calc R
C18 C 0.6333(5) -0.1354(4) 0.9302(3) 0.0231(8) Uani 1 1 d .
H181 H 0.6260 -0.0485 0.9166 0.028 Uiso 1 1 calc R
C19 C 0.9139(5) 0.2804(4) 0.8369(3) 0.0259(9) Uani 1 1 d .
C20 C 0.9051(5) 0.1490(4) 0.8124(4) 0.0304(9) Uani 1 1 d .
H20A H 1.0034 0.1234 0.7673 0.046 Uiso 1 1 calc R
H20B H 0.8091 0.1344 0.7707 0.046 Uiso 1 1 calc R
H20C H 0.8970 0.1008 0.8828 0.046 Uiso 1 1 calc R
Fe1 Fe 0.58644(6) -0.15382(5) 0.67319(4) 0.01716(14) Uani 1 1 d .
Mo1 Mo 0.46119(4) 0.14581(3) 0.63700(3) 0.01807(10) Uani 1 1 d .
N1 N 0.5977(4) -0.3617(3) 0.6605(3) 0.0195(7) Uani 1 1 d .
N2 N 0.3402(4) -0.2126(3) 0.7408(3) 0.0195(6) Uani 1 1 d .
N3 N 0.8322(4) -0.2002(3) 0.6003(3) 0.0199(7) Uani 1 1 d .
N4 N 0.6438(4) -0.2114(3) 0.8418(3) 0.0194(6) Uani 1 1 d .
N5 N 0.9231(5) 0.3828(4) 0.8561(3) 0.0361(9) Uani 1 1 d .
O1 O 0.5841(3) 0.0251(2) 0.7001(2) 0.0213(6) Uani 1 1 d .
O2 O 0.2580(3) 0.1231(3) 0.6781(3) 0.0337(7) Uani 1 1 d .
O3 O 0.4909(3) 0.1478(2) 0.4893(2) 0.0209(6) Uani 1 1 d .
O4 O 0.5190(4) 0.2894(3) 0.6833(2) 0.0285(6) 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'
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -5 -1 0.0070
0 5 1 0.0460
-5 0 -1 0.1600
6 0 1 0.1310
0 1 -5 0.0290
0 -1 5 0.0650
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
N1 C1 C2 111.1(3) . .
N1 C1 H11 109.4 . .
C2 C1 H11 109.4 . .
N1 C1 H12 109.4 . .
C2 C1 H12 109.4 . .
H11 C1 H12 108.0 . .
N2 C2 C3 122.6(4) . .
N2 C2 C1 115.4(3) . .
C3 C2 C1 121.9(4) . .
C4 C3 C2 118.5(4) . .
C4 C3 H31 120.8 . .
C2 C3 H31 120.8 . .
C3 C4 C5 119.4(4) . .
C3 C4 H41 120.3 . .
C5 C4 H41 120.3 . .
C4 C5 C6 118.9(4) . .
C4 C5 H51 120.6 . .
C6 C5 H51 120.6 . .
N2 C6 C5 122.6(4) . .
N2 C6 H61 118.7 . .
C5 C6 H61 118.7 . .
N1 C7 C8 110.6(3) . .
N1 C7 H71 109.5 . .
C8 C7 H71 109.5 . .
N1 C7 H72 109.5 . .
C8 C7 H72 109.5 . .
H71 C7 H72 108.1 . .
N3 C8 C9 122.1(4) . .
N3 C8 C7 116.1(3) . .
C9 C8 C7 121.7(3) . .
C10 C9 C8 119.0(4) . .
C10 C9 H91 120.5 . .
C8 C9 H91 120.5 . .
C11 C10 C9 119.5(4) . .
C11 C10 H101 120.3 . .
C9 C10 H101 120.3 . .
C10 C11 C12 118.2(4) . .
C10 C11 H111 120.9 . .
C12 C11 H111 120.9 . .
N3 C12 C11 123.1(4) . .
N3 C12 H121 118.5 . .
C11 C12 H121 118.5 . .
N1 C13 C14 112.9(3) . .
N1 C13 H131 109.0 . .
C14 C13 H131 109.0 . .
N1 C13 H132 109.0 . .
C14 C13 H132 109.0 . .
H131 C13 H132 107.8 . .
N4 C14 C15 122.0(3) . .
N4 C14 C13 116.6(3) . .
C15 C14 C13 121.2(3) . .
C16 C15 C14 118.9(4) . .
C16 C15 H151 120.6 . .
C14 C15 H151 120.6 . .
C15 C16 C17 119.0(4) . .
C15 C16 H161 120.5 . .
C17 C16 H161 120.5 . .
C18 C17 C16 118.7(4) . .
C18 C17 H171 120.7 . .
C16 C17 H171 120.7 . .
N4 C18 C17 122.9(4) . .
N4 C18 H181 118.5 . .
C17 C18 H181 118.5 . .
N5 C19 C20 179.0(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O1 Fe1 O3 98.23(11) . 2_656
O1 Fe1 N4 96.28(11) . .
O3 Fe1 N4 164.48(11) 2_656 .
O1 Fe1 N3 106.32(11) . .
O3 Fe1 N3 87.96(11) 2_656 .
N4 Fe1 N3 93.22(11) . .
O1 Fe1 N2 103.27(11) . .
O3 Fe1 N2 90.72(11) 2_656 .
N4 Fe1 N2 80.61(11) . .
N3 Fe1 N2 150.27(12) . .
O1 Fe1 N1 174.02(11) . .
O3 Fe1 N1 87.75(11) 2_656 .
N4 Fe1 N1 77.76(12) . .
N3 Fe1 N1 73.79(12) . .
N2 Fe1 N1 76.47(12) . .
O2 Mo1 O4 109.01(15) . .
O2 Mo1 O3 110.39(14) . .
O4 Mo1 O3 107.47(13) . .
O2 Mo1 O1 109.31(13) . .
O4 Mo1 O1 108.98(13) . .
O3 Mo1 O1 111.62(12) . .
C7 N1 C1 111.3(3) . .
C7 N1 C13 110.3(3) . .
C1 N1 C13 111.9(3) . .
C7 N1 Fe1 106.8(2) . .
C1 N1 Fe1 106.8(2) . .
C13 N1 Fe1 109.5(2) . .
C2 N2 C6 118.0(3) . .
C2 N2 Fe1 114.4(2) . .
C6 N2 Fe1 125.9(3) . .
C12 N3 C8 118.0(3) . .
C12 N3 Fe1 126.2(3) . .
C8 N3 Fe1 115.0(2) . .
C14 N4 C18 118.5(3) . .
C14 N4 Fe1 116.0(2) . .
C18 N4 Fe1 123.7(3) . .
Mo1 O1 Fe1 128.36(14) . .
Mo1 O3 Fe1 154.31(15) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.480(5) .
C1 C2 1.500(5) .
C1 H11 0.9900 .
C1 H12 0.9900 .
C2 N2 1.341(5) .
C2 C3 1.393(6) .
C3 C4 1.376(6) .
C3 H31 0.9500 .
C4 C5 1.380(6) .
C4 H41 0.9500 .
C5 C6 1.384(6) .
C5 H51 0.9500 .
C6 N2 1.342(5) .
C6 H61 0.9500 .
C7 N1 1.475(5) .
C7 C8 1.512(5) .
C7 H71 0.9900 .
C7 H72 0.9900 .
C8 N3 1.341(5) .
C8 C9 1.387(5) .
C9 C10 1.379(6) .
C9 H91 0.9500 .
C10 C11 1.375(6) .
C10 H101 0.9500 .
C11 C12 1.390(6) .
C11 H111 0.9500 .
C12 N3 1.339(5) .
C12 H121 0.9500 .
C13 N1 1.484(5) .
C13 C14 1.512(5) .
C13 H131 0.9900 .
C13 H132 0.9900 .
C14 N4 1.341(5) .
C14 C15 1.393(5) .
C15 C16 1.382(6) .
C15 H151 0.9500 .
C16 C17 1.392(6) .
C16 H161 0.9500 .
C17 C18 1.371(6) .
C17 H171 0.9500 .
C18 N4 1.346(5) .
C18 H181 0.9500 .
C19 N5 1.137(6) .
C19 C20 1.455(6) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
Fe1 O1 1.961(3) .
Fe1 O3 2.085(3) 2_656
Fe1 N4 2.180(3) .
Fe1 N3 2.202(3) .
Fe1 N2 2.228(3) .
Fe1 N1 2.249(3) .
Mo1 O2 1.731(3) .
Mo1 O4 1.737(3) .
Mo1 O3 1.766(3) .
Mo1 O1 1.821(3) .
O3 Fe1 2.085(3) 2_656
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
N1 C1 C2 N2 41.6(4) . .
N1 C1 C2 C3 -141.5(4) . .
N2 C2 C3 C4 0.4(6) . .
C1 C2 C3 C4 -176.4(4) . .
C2 C3 C4 C5 1.1(6) . .
C3 C4 C5 C6 -1.5(6) . .
C4 C5 C6 N2 0.6(6) . .
N1 C7 C8 N3 -22.0(4) . .
N1 C7 C8 C9 159.8(3) . .
N3 C8 C9 C10 3.0(6) . .
C7 C8 C9 C10 -178.9(3) . .
C8 C9 C10 C11 0.0(6) . .
C9 C10 C11 C12 -2.1(6) . .
C10 C11 C12 N3 1.6(6) . .
N1 C13 C14 N4 -30.7(5) . .
N1 C13 C14 C15 153.5(3) . .
N4 C14 C15 C16 0.6(6) . .
C13 C14 C15 C16 176.1(4) . .
C14 C15 C16 C17 -0.2(6) . .
C15 C16 C17 C18 -0.1(6) . .
C16 C17 C18 N4 -0.1(6) . .
C8 C7 N1 C1 158.1(3) . .
C8 C7 N1 C13 -77.0(4) . .
C8 C7 N1 Fe1 41.9(3) . .
C2 C1 N1 C7 -157.9(3) . .
C2 C1 N1 C13 78.1(4) . .
C2 C1 N1 Fe1 -41.7(3) . .
C14 C13 N1 C7 143.7(3) . .
C14 C13 N1 C1 -91.8(4) . .
C14 C13 N1 Fe1 26.5(4) . .
O3 Fe1 N1 C7 52.6(2) 2_656 .
N4 Fe1 N1 C7 -133.0(2) . .
N3 Fe1 N1 C7 -35.9(2) . .
N2 Fe1 N1 C7 143.9(2) . .
O3 Fe1 N1 C1 -66.6(2) 2_656 .
N4 Fe1 N1 C1 107.8(2) . .
N3 Fe1 N1 C1 -155.1(3) . .
N2 Fe1 N1 C1 24.7(2) . .
O3 Fe1 N1 C13 172.0(2) 2_656 .
N4 Fe1 N1 C13 -13.5(2) . .
N3 Fe1 N1 C13 83.5(2) . .
N2 Fe1 N1 C13 -96.7(2) . .
C3 C2 N2 C6 -1.3(5) . .
C1 C2 N2 C6 175.6(3) . .
C3 C2 N2 Fe1 164.9(3) . .
C1 C2 N2 Fe1 -18.1(4) . .
C5 C6 N2 C2 0.8(6) . .
C5 C6 N2 Fe1 -163.7(3) . .
O1 Fe1 N2 C2 -178.1(2) . .
O3 Fe1 N2 C2 83.3(3) 2_656 .
N4 Fe1 N2 C2 -83.8(3) . .
N3 Fe1 N2 C2 -3.8(4) . .
N1 Fe1 N2 C2 -4.2(2) . .
O1 Fe1 N2 C6 -13.1(3) . .
O3 Fe1 N2 C6 -111.7(3) 2_656 .
N4 Fe1 N2 C6 81.2(3) . .
N3 Fe1 N2 C6 161.2(3) . .
N1 Fe1 N2 C6 160.8(3) . .
C11 C12 N3 C8 1.2(6) . .
C11 C12 N3 Fe1 -168.5(3) . .
C9 C8 N3 C12 -3.6(5) . .
C7 C8 N3 C12 178.2(3) . .
C9 C8 N3 Fe1 167.3(3) . .
C7 C8 N3 Fe1 -10.9(4) . .
O1 Fe1 N3 C12 10.2(3) . .
O3 Fe1 N3 C12 108.1(3) 2_656 .
N4 Fe1 N3 C12 -87.4(3) . .
N2 Fe1 N3 C12 -164.0(3) . .
N1 Fe1 N3 C12 -163.6(3) . .
O1 Fe1 N3 C8 -159.8(2) . .
O3 Fe1 N3 C8 -61.9(3) 2_656 .
N4 Fe1 N3 C8 102.7(3) . .
N2 Fe1 N3 C8 26.0(4) . .
N1 Fe1 N3 C8 26.4(3) . .
C15 C14 N4 C18 -0.8(5) . .
C13 C14 N4 C18 -176.5(3) . .
C15 C14 N4 Fe1 -166.0(3) . .
C13 C14 N4 Fe1 18.3(4) . .
C17 C18 N4 C14 0.6(6) . .
C17 C18 N4 Fe1 164.5(3) . .
O1 Fe1 N4 C14 178.2(3) . .
O3 Fe1 N4 C14 19.0(6) 2_656 .
N3 Fe1 N4 C14 -75.0(3) . .
N2 Fe1 N4 C14 75.7(3) . .
N1 Fe1 N4 C14 -2.3(3) . .
O1 Fe1 N4 C18 13.9(3) . .
O3 Fe1 N4 C18 -145.3(4) 2_656 .
N3 Fe1 N4 C18 120.7(3) . .
N2 Fe1 N4 C18 -88.6(3) . .
N1 Fe1 N4 C18 -166.6(3) . .
O2 Mo1 O1 Fe1 65.3(2) . .
O4 Mo1 O1 Fe1 -175.62(17) . .
O3 Mo1 O1 Fe1 -57.1(2) . .
O3 Fe1 O1 Mo1 26.4(2) 2_656 .
N4 Fe1 O1 Mo1 -148.14(18) . .
N3 Fe1 O1 Mo1 116.63(18) . .
N2 Fe1 O1 Mo1 -66.3(2) . .
O2 Mo1 O3 Fe1 11.2(4) . 2_656
O4 Mo1 O3 Fe1 -107.6(3) . 2_656
O1 Mo1 O3 Fe1 132.9(3) . 2_656
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168348105
