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#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/15/4341591.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_4341591
loop_
_publ_author_name
'Leppin, Jana'
'Förster, Christoph'
'Heinze, Katja'
_publ_section_title
;
 Molybdenum Complex with Bulky Chelates as a Functional Model for
 Molybdenum Oxidases.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141113093953007
_journal_paper_doi               10.1021/ic501751p
_journal_year                    2014
_chemical_formula_sum            'C60 H68 Mo2 N8 O3'
_chemical_formula_weight         1141.10
_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                101.136(4)
_cell_angle_beta                 95.064(3)
_cell_angle_gamma                99.356(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7310(12)
_cell_length_b                   11.4519(12)
_cell_length_c                   13.2828(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1422.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14007
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_correction_T_min  0.8202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      5.019
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0698P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                4718
_reflns_number_total             6161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501751p_si_003.cif
_cod_data_source_block           jl4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341591
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.12916(15) 0.90508(14) -0.04982(12) 0.0275(6) Uani 1 1 d . . .
O1 O 0.0000 1.0000 0.0000 0.032(4) Uani 1 2 d S . .
O2 O 0.1682(13) 0.9480(12) -0.1589(10) 0.039(3) Uani 1 1 d . . .
N1 N 0.2869(14) 0.7878(13) -0.0410(11) 0.029(3) Uani 1 1 d . . .
N2 N 0.2859(15) 1.0065(13) 0.0666(12) 0.032(3) Uani 1 1 d . . .
N3 N 0.0410(14) 0.7800(13) 0.0601(11) 0.029(3) Uani 1 1 d . . .
N4 N -0.0235(15) 0.7588(13) -0.1412(12) 0.032(3) Uani 1 1 d . . .
C1 C 0.313(2) 1.1167(17) 0.1294(15) 0.039(5) Uani 1 1 d . . .
H1A H 0.2536 1.1753 0.1301 0.046 Uiso 1 1 calc R . .
C2 C 0.437(2) 1.1329(18) 0.1924(17) 0.043(5) Uani 1 1 d . . .
H2A H 0.4776 1.2029 0.2437 0.052 Uiso 1 1 calc R . .
C3 C 0.4919(19) 1.0274(18) 0.1670(15) 0.039(5) Uani 1 1 d . . .
H3A H 0.5773 1.0116 0.1971 0.047 Uiso 1 1 calc R . .
C4 C 0.3973(18) 0.9507(16) 0.0891(14) 0.031(4) Uani 1 1 d . . .
C5 C 0.3941(18) 0.8360(16) 0.0293(14) 0.031(4) Uani 1 1 d . . .
H5A H 0.4685 0.7935 0.0394 0.037 Uiso 1 1 calc R . .
C6 C 0.2874(17) 0.6691(16) -0.1021(14) 0.031(4) Uani 1 1 d . . .
C7 C 0.245(2) 0.6427(18) -0.2063(15) 0.039(5) Uani 1 1 d . . .
H7A H 0.2073 0.7002 -0.2377 0.047 Uiso 1 1 calc R . .
C8 C 0.258(2) 0.5319(19) -0.2665(16) 0.043(5) Uani 1 1 d . . .
H8A H 0.2292 0.5155 -0.3389 0.052 Uiso 1 1 calc R . .
C9 C 0.3112(19) 0.4446(18) -0.2234(17) 0.040(5) Uani 1 1 d . . .
C10 C 0.346(2) 0.4718(18) -0.1180(16) 0.040(5) Uani 1 1 d . . .
H10A H 0.3807 0.4131 -0.0861 0.048 Uiso 1 1 calc R . .
C11 C 0.3341(19) 0.5798(17) -0.0566(15) 0.035(4) Uani 1 1 d . . .
H11A H 0.3571 0.5938 0.0162 0.042 Uiso 1 1 calc R . .
C12 C 0.335(2) 0.3252(19) -0.2902(19) 0.051(6) Uani 1 1 d . . .
C13 C 0.263(3) 0.219(2) -0.247(3) 0.089(10) Uani 1 1 d . . .
H13A H 0.2994 0.2296 -0.1738 0.133 Uiso 1 1 calc R . .
H13B H 0.2834 0.1427 -0.2857 0.133 Uiso 1 1 calc R . .
H13C H 0.1617 0.2160 -0.2535 0.133 Uiso 1 1 calc R . .
C14 C 0.283(4) 0.310(3) -0.402(2) 0.103(13) Uani 1 1 d . . .
H14A H 0.3297 0.3775 -0.4284 0.155 Uiso 1 1 calc R . .
H14B H 0.1811 0.3076 -0.4095 0.155 Uiso 1 1 calc R . .
H14C H 0.3026 0.2336 -0.4403 0.155 Uiso 1 1 calc R . .
C15 C 0.491(3) 0.321(2) -0.277(2) 0.069(8) Uani 1 1 d . . .
H15A H 0.5435 0.3875 -0.3026 0.104 Uiso 1 1 calc R . .
H15B H 0.5071 0.2435 -0.3162 0.104 Uiso 1 1 calc R . .
H15C H 0.5239 0.3290 -0.2036 0.104 Uiso 1 1 calc R . .
C16 C -0.079(2) 0.7305(19) -0.2414(15) 0.041(5) Uani 1 1 d . . .
H16A H -0.0494 0.7733 -0.2925 0.049 Uiso 1 1 calc R . .
C17 C -0.186(2) 0.6305(19) -0.2591(17) 0.047(5) Uani 1 1 d . . .
H17A H -0.2404 0.5925 -0.3234 0.056 Uiso 1 1 calc R . .
C18 C -0.197(2) 0.5961(18) -0.1657(17) 0.045(5) Uani 1 1 d . . .
H18A H -0.2622 0.5305 -0.1531 0.054 Uiso 1 1 calc R . .
C19 C -0.0963(19) 0.6762(16) -0.0937(15) 0.033(4) Uani 1 1 d . . .
C20 C -0.0557(19) 0.6891(16) 0.0132(14) 0.033(4) Uani 1 1 d . . .
H20A H -0.0983 0.6324 0.0500 0.040 Uiso 1 1 calc R . .
C21 C 0.0857(17) 0.7896(16) 0.1666(14) 0.031(4) Uani 1 1 d . A .
C22 C 0.101(2) 0.6886(18) 0.2059(15) 0.041(5) Uani 1 1 d . . .
H22A H 0.0845 0.6112 0.1608 0.049 Uiso 1 1 calc R . .
C23 C 0.141(2) 0.699(2) 0.3101(16) 0.049(5) Uani 1 1 d . A .
H23A H 0.1505 0.6288 0.3360 0.058 Uiso 1 1 calc R . .
C24 C 0.168(2) 0.811(2) 0.3774(15) 0.050(6) Uani 1 1 d . . .
C25 C 0.154(2) 0.911(2) 0.3379(15) 0.043(5) Uani 1 1 d . A .
H25A H 0.1734 0.9881 0.3831 0.052 Uiso 1 1 calc R . .
C26 C 0.113(2) 0.9020(18) 0.2344(15) 0.039(5) Uani 1 1 d . . .
H26A H 0.1041 0.9729 0.2093 0.047 Uiso 1 1 calc R A .
C27 C 0.211(2) 0.835(2) 0.4843(14) 0.108(19) Uani 0.79(4) 1 d PD A 1
C28 C 0.235(4) 0.722(2) 0.526(3) 0.14(3) Uani 0.79(4) 1 d PD A 1
H28B H 0.1475 0.6619 0.5123 0.209 Uiso 0.79(4) 1 calc PR A 1
H28C H 0.2638 0.7452 0.6011 0.209 Uiso 0.79(4) 1 calc PR A 1
H28D H 0.3084 0.6867 0.4922 0.209 Uiso 0.79(4) 1 calc PR A 1
C29 C 0.106(3) 0.893(3) 0.557(2) 0.070(11) Uani 0.79(4) 1 d PD A 1
H29B H 0.0129 0.8401 0.5412 0.105 Uiso 0.79(4) 1 calc PR A 1
H29C H 0.0979 0.9729 0.5443 0.105 Uiso 0.79(4) 1 calc PR A 1
H29D H 0.1416 0.8997 0.6294 0.105 Uiso 0.79(4) 1 calc PR A 1
C30 C 0.365(2) 0.900(3) 0.524(2) 0.103(17) Uani 0.79(4) 1 d PD A 1
H30B H 0.3834 0.9038 0.5990 0.155 Uiso 0.79(4) 1 calc PR A 1
H30C H 0.3800 0.9817 0.5112 0.155 Uiso 0.79(4) 1 calc PR A 1
H30D H 0.4296 0.8536 0.4885 0.155 Uiso 0.79(4) 1 calc PR A 1
C27A C 0.218(2) 0.812(3) 0.496(2) 0.008(17) Uiso 0.21(4) 1 d PRD A 2
C28A C 0.241(2) 0.901(3) 0.568(2) 0.14(8) Uiso 0.21(4) 1 d PRD A 2
H28A H 0.2662 0.8765 0.6329 0.207 Uiso 0.21(4) 1 calc PR A 2
H28E H 0.1569 0.9375 0.5730 0.207 Uiso 0.21(4) 1 calc PR A 2
H28F H 0.3189 0.9606 0.5555 0.207 Uiso 0.21(4) 1 calc PR A 2
C29A C 0.080(2) 0.703(3) 0.522(2) 0.07(4) Uiso 0.21(4) 1 d PRD A 2
H29A H 0.0604 0.6317 0.4656 0.104 Uiso 0.21(4) 1 calc PR A 2
H29E H -0.0051 0.7387 0.5287 0.104 Uiso 0.21(4) 1 calc PR A 2
H29F H 0.1076 0.6794 0.5871 0.104 Uiso 0.21(4) 1 calc PR A 2
C30A C 0.346(2) 0.749(3) 0.507(2) 0.08(4) Uiso 0.21(4) 1 d PRD A 2
H30A H 0.3342 0.6769 0.4513 0.113 Uiso 0.21(4) 1 calc PR A 2
H30E H 0.3539 0.7259 0.5739 0.113 Uiso 0.21(4) 1 calc PR A 2
H30F H 0.4317 0.8052 0.5017 0.113 Uiso 0.21(4) 1 calc PR A 2
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'
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_
_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
O2 Mo1 O1 105.0(5) .
O2 Mo1 N2 105.9(6) .
O1 Mo1 N2 90.8(4) .
O2 Mo1 N4 88.6(6) .
O1 Mo1 N4 96.0(4) .
N2 Mo1 N4 161.9(6) .
O2 Mo1 N1 97.5(6) .
O1 Mo1 N1 156.2(4) .
N2 Mo1 N1 75.5(5) .
N4 Mo1 N1 92.1(5) .
O2 Mo1 N3 159.4(6) .
O1 Mo1 N3 84.3(3) .
N2 Mo1 N3 92.1(5) .
N4 Mo1 N3 72.0(5) .
N1 Mo1 N3 77.0(5) .
Mo1 O1 Mo1 180.00(9) 2_575
C5 N1 C6 117.4(15) .
C5 N1 Mo1 113.6(12) .
C6 N1 Mo1 129.1(11) .
C1 N2 C4 106.5(15) .
C1 N2 Mo1 137.6(13) .
C4 N2 Mo1 115.9(11) .
C20 N3 C21 118.4(16) .
C20 N3 Mo1 113.5(12) .
C21 N3 Mo1 128.0(11) .
C16 N4 C19 106.5(15) .
C16 N4 Mo1 133.8(14) .
C19 N4 Mo1 119.4(12) .
N2 C1 C2 110.5(17) .
N2 C1 H1A 124.7 .
C2 C1 H1A 124.7 .
C1 C2 C3 107.3(17) .
C1 C2 H2A 126.4 .
C3 C2 H2A 126.4 .
C4 C3 C2 106.1(17) .
C4 C3 H3A 127.0 .
C2 C3 H3A 127.0 .
C3 C4 N2 109.6(16) .
C3 C4 C5 134.1(17) .
N2 C4 C5 116.2(15) .
N1 C5 C4 118.8(16) .
N1 C5 H5A 120.6 .
C4 C5 H5A 120.6 .
C7 C6 C11 118.7(17) .
C7 C6 N1 120.5(16) .
C11 C6 N1 120.8(16) .
C6 C7 C8 120.3(19) .
C6 C7 H7A 119.8 .
C8 C7 H7A 119.8 .
C9 C8 C7 121.7(19) .
C9 C8 H8A 119.2 .
C7 C8 H8A 119.2 .
C10 C9 C8 116.5(18) .
C10 C9 C12 121.4(19) .
C8 C9 C12 122(2) .
C11 C10 C9 123.2(19) .
C11 C10 H10A 118.4 .
C9 C10 H10A 118.4 .
C10 C11 C6 119.5(18) .
C10 C11 H11A 120.2 .
C6 C11 H11A 120.2 .
C14 C12 C15 110(2) .
C14 C12 C13 110(2) .
C15 C12 C13 105(2) .
C14 C12 C9 113(2) .
C15 C12 C9 108.7(18) .
C13 C12 C9 108.9(19) .
C12 C13 H13A 109.5 .
C12 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
C12 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C12 C14 H14A 109.5 .
C12 C14 H14B 109.5 .
H14A C14 H14B 109.5 .
C12 C14 H14C 109.5 .
H14A C14 H14C 109.5 .
H14B C14 H14C 109.5 .
C12 C15 H15A 109.5 .
C12 C15 H15B 109.5 .
H15A C15 H15B 109.5 .
C12 C15 H15C 109.5 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
N4 C16 C17 110.4(19) .
N4 C16 H16A 124.8 .
C17 C16 H16A 124.8 .
C18 C17 C16 107.0(18) .
C18 C17 H17A 126.5 .
C16 C17 H17A 126.5 .
C17 C18 C19 106.6(18) .
C17 C18 H18A 126.7 .
C19 C18 H18A 126.7 .
N4 C19 C18 109.5(17) .
N4 C19 C20 116.4(15) .
C18 C19 C20 134.1(19) .
N3 C20 C19 118.7(17) .
N3 C20 H20A 120.7 .
C19 C20 H20A 120.7 .
C22 C21 C26 118.3(18) .
C22 C21 N3 121.4(16) .
C26 C21 N3 120.3(17) .
C23 C22 C21 120.6(19) .
C23 C22 H22A 119.7 .
C21 C22 H22A 119.7 .
C22 C23 C24 121(2) .
C22 C23 H23A 119.6 .
C24 C23 H23A 119.6 .
C25 C24 C23 118(2) .
C25 C24 C27 115(2) .
C23 C24 C27 127(2) .
C25 C24 C27A 126(2) .
C23 C24 C27A 116(2) .
C27 C24 C27A 10.8(12) .
C24 C25 C26 122(2) .
C24 C25 H25A 119.0 .
C26 C25 H25A 119.0 .
C25 C26 C21 120.1(19) .
C25 C26 H26A 119.9 .
C21 C26 H26A 119.9 .
C24 C27 C28 114(2) .
C24 C27 C30 118(2) .
C28 C27 C30 91.1(6) .
C24 C27 C29 116.1(17) .
C28 C27 C29 103.9(8) .
C30 C27 C29 110.3(8) .
C27 C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C28 H28D 109.5 .
H28B C28 H28D 109.5 .
H28C C28 H28D 109.5 .
C27 C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C29 H29D 109.5 .
H29B C29 H29D 109.5 .
H29C C29 H29D 109.5 .
C27 C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C27 C30 H30D 109.5 .
H30B C30 H30D 109.5 .
H30C C30 H30D 109.5 .
C28A C27A C30A 105.4 .
C28A C27A C24 125.8(14) .
C30A C27A C24 111.6(12) .
C28A C27A C29A 108.8 .
C30A C27A C29A 102.1 .
C24 C27A C29A 100.6(12) .
C27A C28A H28A 109.5 .
C27A C28A H28E 109.5 .
H28A C28A H28E 109.5 .
C27A C28A H28F 109.5 .
H28A C28A H28F 109.5 .
H28E C28A H28F 109.5 .
C27A C29A H29A 109.5 .
C27A C29A H29E 109.5 .
H29A C29A H29E 109.5 .
C27A C29A H29F 109.5 .
H29A C29A H29F 109.5 .
H29E C29A H29F 109.5 .
C27A C30A H30A 109.5 .
C27A C30A H30E 109.5 .
H30A C30A H30E 109.5 .
C27A C30A H30F 109.5 .
H30A C30A H30F 109.5 .
H30E C30A H30F 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O2 1.672(13) .
Mo1 O1 1.8742(15) .
Mo1 N2 2.093(15) .
Mo1 N4 2.138(14) .
Mo1 N1 2.208(14) .
Mo1 N3 2.356(15) .
O1 Mo1 1.8742(15) 2_575
N1 C5 1.31(2) .
N1 C6 1.44(2) .
N2 C1 1.34(2) .
N2 C4 1.38(2) .
N3 C20 1.30(2) .
N3 C21 1.42(2) .
N4 C16 1.35(2) .
N4 C19 1.37(2) .
C1 C2 1.37(3) .
C1 H1A 0.9500 .
C2 C3 1.40(3) .
C2 H2A 0.9500 .
C3 C4 1.38(2) .
C3 H3A 0.9500 .
C4 C5 1.39(2) .
C5 H5A 0.9500 .
C6 C7 1.37(3) .
C6 C11 1.40(3) .
C7 C8 1.39(3) .
C7 H7A 0.9500 .
C8 C9 1.39(3) .
C8 H8A 0.9500 .
C9 C10 1.37(3) .
C9 C12 1.54(3) .
C10 C11 1.37(3) .
C10 H10A 0.9500 .
C11 H11A 0.9500 .
C12 C14 1.49(4) .
C12 C15 1.53(3) .
C12 C13 1.54(4) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.38(3) .
C16 H16A 0.9500 .
C17 C18 1.38(3) .
C17 H17A 0.9500 .
C18 C19 1.39(3) .
C18 H18A 0.9500 .
C19 C20 1.41(3) .
C20 H20A 0.9500 .
C21 C22 1.38(3) .
C21 C26 1.39(2) .
C22 C23 1.38(3) .
C22 H22A 0.9500 .
C23 C24 1.39(3) .
C23 H23A 0.9500 .
C24 C25 1.36(3) .
C24 C27 1.40(3) .
C24 C27A 1.61(3) .
C25 C26 1.38(3) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
C27 C28 1.554(6) .
C27 C30 1.562(4) .
C27 C29 1.596(6) .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C28 H28D 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29 H29D 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C30 H30D 0.9800 .
C27A C28A 1.2292 .
C27A C30A 1.5455 .
C27A C29A 1.7877 .
C28A H28A 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29A 0.9800 .
C29A H29E 0.9800 .
C29A H29F 0.9800 .
C30A H30A 0.9800 .
C30A H30E 0.9800 .
C30A H30F 0.9800 .
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_4
O2 Mo1 O1 Mo1 82(100) 2_575
N2 Mo1 O1 Mo1 -171(100) 2_575
N4 Mo1 O1 Mo1 -8(100) 2_575
N1 Mo1 O1 Mo1 -117(100) 2_575
N3 Mo1 O1 Mo1 -79(100) 2_575
O2 Mo1 N1 C5 105.2(13) .
O1 Mo1 N1 C5 -55.9(17) .
N2 Mo1 N1 C5 0.6(12) .
N4 Mo1 N1 C5 -166.0(13) .
N3 Mo1 N1 C5 -95.0(13) .
O2 Mo1 N1 C6 -73.9(15) .
O1 Mo1 N1 C6 125.0(13) .
N2 Mo1 N1 C6 -178.5(15) .
N4 Mo1 N1 C6 15.0(15) .
N3 Mo1 N1 C6 85.9(14) .
O2 Mo1 N2 C1 84(2) .
O1 Mo1 N2 C1 -21.6(19) .
N4 Mo1 N2 C1 -134(2) .
N1 Mo1 N2 C1 178(2) .
N3 Mo1 N2 C1 -106(2) .
O2 Mo1 N2 C4 -95.3(13) .
O1 Mo1 N2 C4 158.9(12) .
N4 Mo1 N2 C4 47(2) .
N1 Mo1 N2 C4 -1.5(12) .
N3 Mo1 N2 C4 74.5(13) .
O2 Mo1 N3 C20 -22(2) .
O1 Mo1 N3 C20 96.6(12) .
N2 Mo1 N3 C20 -172.8(13) .
N4 Mo1 N3 C20 -1.6(12) .
N1 Mo1 N3 C20 -98.2(13) .
O2 Mo1 N3 C21 154.8(16) .
O1 Mo1 N3 C21 -86.9(13) .
N2 Mo1 N3 C21 3.7(14) .
N4 Mo1 N3 C21 174.9(14) .
N1 Mo1 N3 C21 78.3(13) .
O2 Mo1 N4 C16 -10.6(18) .
O1 Mo1 N4 C16 94.3(17) .
N2 Mo1 N4 C16 -154.4(18) .
N1 Mo1 N4 C16 -108.1(17) .
N3 Mo1 N4 C16 176.4(18) .
O2 Mo1 N4 C19 176.5(13) .
O1 Mo1 N4 C19 -78.6(13) .
N2 Mo1 N4 C19 33(3) .
N1 Mo1 N4 C19 79.1(13) .
N3 Mo1 N4 C19 3.5(12) .
C4 N2 C1 C2 -1(2) .
Mo1 N2 C1 C2 179.8(14) .
N2 C1 C2 C3 1(2) .
C1 C2 C3 C4 0(2) .
C2 C3 C4 N2 0(2) .
C2 C3 C4 C5 177(2) .
C1 N2 C4 C3 0(2) .
Mo1 N2 C4 C3 -179.8(12) .
C1 N2 C4 C5 -177.5(16) .
Mo1 N2 C4 C5 2(2) .
C6 N1 C5 C4 179.6(15) .
Mo1 N1 C5 C4 0(2) .
C3 C4 C5 N1 -179(2) .
N2 C4 C5 N1 -2(3) .
C5 N1 C6 C7 -138.1(18) .
Mo1 N1 C6 C7 41(2) .
C5 N1 C6 C11 40(2) .
Mo1 N1 C6 C11 -140.6(14) .
C11 C6 C7 C8 -4(3) .
N1 C6 C7 C8 174.2(17) .
C6 C7 C8 C9 1(3) .
C7 C8 C9 C10 2(3) .
C7 C8 C9 C12 -175.9(19) .
C8 C9 C10 C11 -2(3) .
C12 C9 C10 C11 176.4(18) .
C9 C10 C11 C6 -2(3) .
C7 C6 C11 C10 5(3) .
N1 C6 C11 C10 -173.7(16) .
C10 C9 C12 C14 177(2) .
C8 C9 C12 C14 -5(3) .
C10 C9 C12 C15 -61(3) .
C8 C9 C12 C15 117(2) .
C10 C9 C12 C13 54(3) .
C8 C9 C12 C13 -128(2) .
C19 N4 C16 C17 -1(2) .
Mo1 N4 C16 C17 -174.1(14) .
N4 C16 C17 C18 1(2) .
C16 C17 C18 C19 -1(2) .
C16 N4 C19 C18 0(2) .
Mo1 N4 C19 C18 174.8(13) .
C16 N4 C19 C20 -179.7(16) .
Mo1 N4 C19 C20 -5(2) .
C17 C18 C19 N4 0(2) .
C17 C18 C19 C20 -180(2) .
C21 N3 C20 C19 -177.3(15) .
Mo1 N3 C20 C19 0(2) .
N4 C19 C20 N3 3(3) .
C18 C19 C20 N3 -176(2) .
C20 N3 C21 C22 39(2) .
Mo1 N3 C21 C22 -137.3(15) .
C20 N3 C21 C26 -140.1(18) .
Mo1 N3 C21 C26 44(2) .
C26 C21 C22 C23 1(3) .
N3 C21 C22 C23 -178.2(18) .
C21 C22 C23 C24 -1(3) .
C22 C23 C24 C25 0(3) .
C22 C23 C24 C27 -179(2) .
C22 C23 C24 C27A -178.1(19) .
C23 C24 C25 C26 1(3) .
C27 C24 C25 C26 179.9(19) .
C27A C24 C25 C26 178.5(19) .
C24 C25 C26 C21 0(3) .
C22 C21 C26 C25 0(3) .
N3 C21 C26 C25 178.8(17) .
C25 C24 C27 C28 -176.2(19) .
C23 C24 C27 C28 3(3) .
C27A C24 C27 C28 -2(3) .
C25 C24 C27 C30 -71(3) .
C23 C24 C27 C30 108(3) .
C27A C24 C27 C30 103(4) .
C25 C24 C27 C29 63(3) .
C23 C24 C27 C29 -118(2) .
C27A C24 C27 C29 -123(4) .
C25 C24 C27A C28A 5(3) .
C23 C24 C27A C28A -176.8(13) .
C27 C24 C27A C28A -1(3) .
C25 C24 C27A C30A -124(2) .
C23 C24 C27A C30A 53(2) .
C27 C24 C27A C30A -131(3) .
C25 C24 C27A C29A 128(2) .
C23 C24 C27A C29A -54.2(19) .
C27 C24 C27A C29A 121(3) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139142487
