#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/39/4303934.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_4303934
loop_
_publ_author_name
'Michael Nippe'
'Eric Victor'
'John F. Berry'
_publ_section_title
;
Oxidation Chemistry of Axially Protected Mo2 and W2 Quadruply Bonded Compounds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11889
_journal_page_last               11895
_journal_paper_doi               10.1021/ic901965b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C40 H32 N12 Mo2, C24 H20 B'
_chemical_formula_sum            'C64 H52 B Mo2 N12'
_chemical_formula_weight         1191.87
_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                 122.1060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.596(2)
_cell_length_b                   18.554(2)
_cell_length_c                   16.2879(17)
_cell_measurement_reflns_used    9917
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2782
_cell_measurement_theta_min      2.3348
_cell_volume                     5272.3(9)
_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. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35928
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.9034
_exptl_absorpt_correction_T_min  0.8834
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2436
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         6563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+9.5409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0752
_reflns_number_gt                5594
_reflns_number_total             6563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901965b_si_001_4.cif
_cod_data_source_block           2BPh4(C2/c)
_cod_original_cell_volume        5272.5(10)
_cod_database_code               4303934
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.5000 0.203287(11) 0.2500 0.01140(6) Uani 1 2 d S . .
Mo2 Mo 0.5000 0.318752(11) 0.2500 0.01141(6) Uani 1 2 d S . .
N1 N 0.41635(9) 0.19651(8) 0.29234(11) 0.0136(3) Uani 1 1 d . . .
N2 N 0.41219(9) 0.31955(8) 0.28174(12) 0.0144(3) Uani 1 1 d . . .
N3 N 0.42596(9) 0.43649(9) 0.26030(12) 0.0163(3) Uani 1 1 d . . .
N4 N 0.56616(9) 0.08127(9) 0.37610(12) 0.0189(3) Uani 1 1 d . . .
N5 N 0.59055(9) 0.20089(8) 0.39573(11) 0.0146(3) Uani 1 1 d . . .
N6 N 0.41464(9) 0.32370(8) 0.09662(12) 0.0146(3) Uani 1 1 d . . .
C10 C 0.39721(10) 0.13264(10) 0.31447(14) 0.0162(4) Uani 1 1 d . . .
H10A H 0.4139 0.0894 0.3000 0.019 Uiso 1 1 calc R . .
C11 C 0.35490(11) 0.12755(11) 0.35674(14) 0.0187(4) Uani 1 1 d . . .
H11A H 0.3413 0.0820 0.3697 0.022 Uiso 1 1 calc R . .
C12 C 0.33251(11) 0.19133(11) 0.38004(15) 0.0194(4) Uani 1 1 d . . .
H12A H 0.3053 0.1894 0.4122 0.023 Uiso 1 1 calc R . .
C13 C 0.34958(11) 0.25693(11) 0.35683(14) 0.0174(4) Uani 1 1 d . . .
H13A H 0.3342 0.3003 0.3728 0.021 Uiso 1 1 calc R . .
C14 C 0.39020(10) 0.25931(10) 0.30903(13) 0.0144(3) Uani 1 1 d . . .
C30 C 0.40545(11) 0.50589(10) 0.24581(14) 0.0177(4) Uani 1 1 d . . .
H30A H 0.4363 0.5390 0.2368 0.021 Uiso 1 1 calc R . .
C31 C 0.34151(11) 0.53172(10) 0.24336(14) 0.0179(4) Uani 1 1 d . . .
H31A H 0.3297 0.5817 0.2357 0.021 Uiso 1 1 calc R . .
C32 C 0.29522(11) 0.48216(10) 0.25242(14) 0.0168(4) Uani 1 1 d . . .
H32A H 0.2502 0.4980 0.2495 0.020 Uiso 1 1 calc R . .
C33 C 0.31425(10) 0.40962(10) 0.26565(14) 0.0162(4) Uani 1 1 d . . .
H33A H 0.2823 0.3752 0.2705 0.019 Uiso 1 1 calc R . .
C34 C 0.38207(10) 0.38844(10) 0.27177(13) 0.0146(4) Uani 1 1 d . . .
C40 C 0.62026(11) 0.13168(10) 0.42630(13) 0.0152(4) Uani 1 1 d . . .
C41 C 0.69683(11) 0.11345(11) 0.49221(14) 0.0190(4) Uani 1 1 d . . .
H41A H 0.7347 0.1498 0.5241 0.023 Uiso 1 1 calc R . .
C42 C 0.71612(12) 0.04149(12) 0.50988(15) 0.0224(4) Uani 1 1 d . . .
H42A H 0.7678 0.0276 0.5543 0.027 Uiso 1 1 calc R . .
C43 C 0.65988(13) -0.01048(11) 0.46264(16) 0.0233(4) Uani 1 1 d . . .
H43A H 0.6717 -0.0602 0.4762 0.028 Uiso 1 1 calc R . .
C44 C 0.58605(12) 0.01188(11) 0.39519(16) 0.0230(4) Uani 1 1 d . . .
H44A H 0.5477 -0.0237 0.3609 0.028 Uiso 1 1 calc R . .
C60 C 0.61676(11) 0.26062(10) 0.45314(14) 0.0157(4) Uani 1 1 d . . .
C61 C 0.66590(12) 0.26218(11) 0.55493(15) 0.0219(4) Uani 1 1 d . . .
H61A H 0.6871 0.2187 0.5899 0.026 Uiso 1 1 calc R . .
C62 C 0.68294(13) 0.32673(12) 0.60325(15) 0.0252(5) Uani 1 1 d . . .
H62A H 0.7159 0.3279 0.6718 0.030 Uiso 1 1 calc R . .
C63 C 0.34815(12) 0.39065(12) -0.05163(15) 0.0246(4) Uani 1 1 d . . .
H63A H 0.3360 0.4358 -0.0841 0.029 Uiso 1 1 calc R . .
C64 C 0.39661(11) 0.38674(10) 0.04687(15) 0.0182(4) Uani 1 1 d . . .
H64A H 0.4186 0.4301 0.0820 0.022 Uiso 1 1 calc R . .
C70 C 0.43898(11) 0.30268(10) 0.66107(14) 0.0157(4) Uani 1 1 d . . .
C71 C 0.35934(11) 0.30183(11) 0.61629(15) 0.0194(4) Uani 1 1 d . . .
H71A H 0.3370 0.2689 0.6390 0.023 Uiso 1 1 calc R . .
C72 C 0.31133(12) 0.34760(12) 0.53946(15) 0.0230(4) Uani 1 1 d . . .
H72A H 0.2574 0.3447 0.5103 0.028 Uiso 1 1 calc R . .
C73 C 0.34183(12) 0.39722(11) 0.50542(15) 0.0223(4) Uani 1 1 d . . .
H73A H 0.3093 0.4290 0.4539 0.027 Uiso 1 1 calc R . .
C74 C 0.42053(12) 0.39981(11) 0.54768(15) 0.0220(4) Uani 1 1 d . . .
H74A H 0.4424 0.4335 0.5252 0.026 Uiso 1 1 calc R . .
C75 C 0.46744(11) 0.35310(10) 0.62305(14) 0.0190(4) Uani 1 1 d . . .
H75A H 0.5212 0.3552 0.6502 0.023 Uiso 1 1 calc R . .
C80 C 0.54036(10) 0.19513(10) 0.71007(14) 0.0151(4) Uani 1 1 d . . .
C81 C 0.51772(11) 0.18950(11) 0.61282(15) 0.0194(4) Uani 1 1 d . . .
H81A H 0.4807 0.2225 0.5675 0.023 Uiso 1 1 calc R . .
C82 C 0.54721(11) 0.13759(12) 0.57947(15) 0.0225(4) Uani 1 1 d . . .
H82A H 0.5300 0.1357 0.5126 0.027 Uiso 1 1 calc R . .
C83 C 0.60147(11) 0.08887(11) 0.64344(16) 0.0222(4) Uani 1 1 d . . .
H83A H 0.6219 0.0535 0.6211 0.027 Uiso 1 1 calc R . .
C84 C 0.62551(12) 0.09254(11) 0.74047(16) 0.0227(4) Uani 1 1 d . . .
H84A H 0.6628 0.0595 0.7853 0.027 Uiso 1 1 calc R . .
C85 C 0.59522(11) 0.14448(11) 0.77251(14) 0.0182(4) Uani 1 1 d . . .
H85A H 0.6123 0.1457 0.8394 0.022 Uiso 1 1 calc R . .
B1 B 0.5000 0.24971(16) 0.7500 0.0144(6) Uani 1 2 d S . .
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'
B B 0.0013 0.0007 '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'
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
N5 Mo1 N5 177.57(8) 2_655 . ?
N5 Mo1 Mo2 91.21(4) 2_655 . ?
N5 Mo1 Mo2 91.21(4) . . ?
N5 Mo1 N1 88.85(6) 2_655 . ?
N5 Mo1 N1 91.01(6) . . ?
Mo2 Mo1 N1 93.32(4) . . ?
N5 Mo1 N1 91.01(6) 2_655 2_655 ?
N5 Mo1 N1 88.85(6) . 2_655 ?
Mo2 Mo1 N1 93.32(4) . 2_655 ?
N1 Mo1 N1 173.37(8) . 2_655 ?
N2 Mo2 N2 179.20(8) . 2_655 ?
N2 Mo2 Mo1 90.40(4) . . ?
N2 Mo2 Mo1 90.40(4) 2_655 . ?
N2 Mo2 N6 90.36(6) . . ?
N2 Mo2 N6 89.61(6) 2_655 . ?
Mo1 Mo2 N6 92.44(4) . . ?
N2 Mo2 N6 89.61(6) . 2_655 ?
N2 Mo2 N6 90.36(6) 2_655 2_655 ?
Mo1 Mo2 N6 92.44(4) . 2_655 ?
N6 Mo2 N6 175.13(8) . 2_655 ?
C10 N1 C14 119.32(16) . . ?
C10 N1 Mo1 121.74(13) . . ?
C14 N1 Mo1 118.38(12) . . ?
C14 N2 C34 125.80(16) . . ?
C14 N2 Mo2 123.01(12) . . ?
C34 N2 Mo2 111.18(12) . . ?
C30 N3 C34 119.22(16) . . ?
C44 N4 C40 118.35(17) . . ?
C60 N5 C40 124.39(16) . . ?
C60 N5 Mo1 123.25(12) . . ?
C40 N5 Mo1 112.36(12) . . ?
C64 N6 C60 119.22(17) . 2_655 ?
C64 N6 Mo2 121.53(13) . . ?
C60 N6 Mo2 118.97(12) 2_655 . ?
N1 C10 C11 123.06(18) . . ?
N1 C10 H10A 118.5 . . ?
C11 C10 H10A 118.5 . . ?
C10 C11 C12 117.95(18) . . ?
C10 C11 H11A 121.0 . . ?
C12 C11 H11A 121.0 . . ?
C13 C12 C11 120.47(18) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 119.45(18) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
N2 C14 N1 113.45(16) . . ?
N2 C14 C13 126.88(17) . . ?
N1 C14 C13 119.51(17) . . ?
N3 C30 C31 123.11(18) . . ?
N3 C30 H30A 118.4 . . ?
C31 C30 H30A 118.4 . . ?
C30 C31 C32 117.72(18) . . ?
C30 C31 H31A 121.1 . . ?
C32 C31 H31A 121.1 . . ?
C33 C32 C31 120.42(17) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 118.14(17) . . ?
C32 C33 H33A 120.9 . . ?
C34 C33 H33A 120.9 . . ?
N3 C34 N2 109.43(16) . . ?
N3 C34 C33 121.29(17) . . ?
N2 C34 C33 129.10(17) . . ?
N4 C40 N5 110.96(16) . . ?
N4 C40 C41 121.97(18) . . ?
N5 C40 C41 126.75(18) . . ?
C42 C41 C40 118.48(19) . . ?
C42 C41 H41A 120.8 . . ?
C40 C41 H41A 120.8 . . ?
C41 C42 C43 119.68(19) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 118.31(19) . . ?
C44 C43 H43A 120.8 . . ?
C42 C43 H43A 120.8 . . ?
N4 C44 C43 123.0(2) . . ?
N4 C44 H44A 118.5 . . ?
C43 C44 H44A 118.5 . . ?
N5 C60 N6 113.41(17) . 2_655 ?
N5 C60 C61 126.73(18) . . ?
N6 C60 C61 119.64(18) 2_655 . ?
C62 C61 C60 119.8(2) . . ?
C62 C61 H61A 120.1 . . ?
C60 C61 H61A 120.1 . . ?
C61 C62 C63 120.0(2) . 2_655 ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 2_655 . ?
C64 C63 C62 118.42(19) . 2_655 ?
C64 C63 H63A 120.8 . . ?
C62 C63 H63A 120.8 2_655 . ?
N6 C64 C63 122.89(19) . . ?
N6 C64 H64A 118.6 . . ?
C63 C64 H64A 118.6 . . ?
C71 C70 C75 115.16(18) . . ?
C71 C70 B1 126.04(16) . . ?
C75 C70 B1 118.78(16) . . ?
C72 C71 C70 122.47(19) . . ?
C72 C71 H71A 118.8 . . ?
C70 C71 H71A 118.8 . . ?
C73 C72 C71 120.47(19) . . ?
C73 C72 H72A 119.8 . . ?
C71 C72 H72A 119.8 . . ?
C74 C73 C72 118.95(19) . . ?
C74 C73 H73A 120.5 . . ?
C72 C73 H73A 120.5 . . ?
C73 C74 C75 119.87(19) . . ?
C73 C74 H74A 120.1 . . ?
C75 C74 H74A 120.1 . . ?
C74 C75 C70 123.07(19) . . ?
C74 C75 H75A 118.5 . . ?
C70 C75 H75A 118.5 . . ?
C81 C80 C85 115.23(18) . . ?
C81 C80 B1 123.99(16) . . ?
C85 C80 B1 120.39(16) . . ?
C82 C81 C80 122.79(19) . . ?
C82 C81 H81A 118.6 . . ?
C80 C81 H81A 118.6 . . ?
C83 C82 C81 120.20(19) . . ?
C83 C82 H82A 119.9 . . ?
C81 C82 H82A 119.9 . . ?
C82 C83 C84 118.90(19) . . ?
C82 C83 H83A 120.5 . . ?
C84 C83 H83A 120.5 . . ?
C83 C84 C85 120.18(19) . . ?
C83 C84 H84A 119.9 . . ?
C85 C84 H84A 119.9 . . ?
C84 C85 C80 122.70(19) . . ?
C84 C85 H85A 118.6 . . ?
C80 C85 H85A 118.6 . . ?
C70 B1 C70 106.7(2) 2_656 . ?
C70 B1 C80 109.22(9) 2_656 2_656 ?
C70 B1 C80 113.89(9) . 2_656 ?
C70 B1 C80 113.89(9) 2_656 . ?
C70 B1 C80 109.22(9) . . ?
C80 B1 C80 104.1(2) 2_656 . ?
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 N5 2.0997(16) 2_655 ?
Mo1 N5 2.0997(16) . ?
Mo1 Mo2 2.1424(4) . ?
Mo1 N1 2.1732(16) . ?
Mo1 N1 2.1732(16) 2_655 ?
Mo2 N2 2.1289(15) . ?
Mo2 N2 2.1289(16) 2_655 ?
Mo2 N6 2.1614(16) . ?
Mo2 N6 2.1614(16) 2_655 ?
N1 C10 1.357(2) . ?
N1 C14 1.370(2) . ?
N2 C14 1.366(2) . ?
N2 C34 1.392(2) . ?
N3 C30 1.336(2) . ?
N3 C34 1.351(2) . ?
N4 C44 1.337(3) . ?
N4 C40 1.348(2) . ?
N5 C60 1.363(2) . ?
N5 C40 1.396(2) . ?
N6 C64 1.357(2) . ?
N6 C60 1.374(2) 2_655 ?
C10 C11 1.371(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.414(3) . ?
C13 H13A 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.403(3) . ?
C33 H33A 0.9500 . ?
C40 C41 1.398(3) . ?
C41 C42 1.379(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.384(3) . ?
C42 H42A 0.9500 . ?
C43 C44 1.384(3) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C60 N6 1.374(2) 2_655 ?
C60 C61 1.411(3) . ?
C61 C62 1.372(3) . ?
C61 H61A 0.9500 . ?
C62 C63 1.397(3) 2_655 ?
C62 H62A 0.9500 . ?
C63 C64 1.369(3) . ?
C63 C62 1.397(3) 2_655 ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C70 C71 1.397(3) . ?
C70 C75 1.410(3) . ?
C70 B1 1.646(3) . ?
C71 C72 1.396(3) . ?
C71 H71A 0.9500 . ?
C72 C73 1.386(3) . ?
C72 H72A 0.9500 . ?
C73 C74 1.385(3) . ?
C73 H73A 0.9500 . ?
C74 C75 1.390(3) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C80 C81 1.397(3) . ?
C80 C85 1.405(3) . ?
C80 B1 1.647(3) . ?
C81 C82 1.394(3) . ?
C81 H81A 0.9500 . ?
C82 C83 1.383(3) . ?
C82 H82A 0.9500 . ?
C83 C84 1.384(3) . ?
C83 H83A 0.9500 . ?
C84 C85 1.392(3) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9500 . ?
B1 C70 1.646(3) 2_656 ?
B1 C80 1.647(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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N5 Mo1 Mo2 N2 85.17(6) 2_655 . . . ?
N5 Mo1 Mo2 N2 -94.83(6) . . . . ?
N1 Mo1 Mo2 N2 -3.75(6) . . . . ?
N1 Mo1 Mo2 N2 176.25(6) 2_655 . . . ?
N5 Mo1 Mo2 N2 -94.83(6) 2_655 . . 2_655 ?
N5 Mo1 Mo2 N2 85.17(6) . . . 2_655 ?
N1 Mo1 Mo2 N2 176.25(6) . . . 2_655 ?
N1 Mo1 Mo2 N2 -3.75(6) 2_655 . . 2_655 ?
N5 Mo1 Mo2 N6 -5.21(6) 2_655 . . . ?
N5 Mo1 Mo2 N6 174.79(6) . . . . ?
N1 Mo1 Mo2 N6 -94.13(6) . . . . ?
N1 Mo1 Mo2 N6 85.87(6) 2_655 . . . ?
N5 Mo1 Mo2 N6 174.79(6) 2_655 . . 2_655 ?
N5 Mo1 Mo2 N6 -5.21(6) . . . 2_655 ?
N1 Mo1 Mo2 N6 85.87(6) . . . 2_655 ?
N1 Mo1 Mo2 N6 -94.13(6) 2_655 . . 2_655 ?
N5 Mo1 N1 C10 95.64(14) 2_655 . . . ?
N5 Mo1 N1 C10 -81.94(14) . . . . ?
Mo2 Mo1 N1 C10 -173.21(14) . . . . ?
N1 Mo1 N1 C10 6.79(14) 2_655 . . . ?
N5 Mo1 N1 C14 -92.95(14) 2_655 . . . ?
N5 Mo1 N1 C14 89.47(14) . . . . ?
Mo2 Mo1 N1 C14 -1.80(13) . . . . ?
N1 Mo1 N1 C14 178.20(13) 2_655 . . . ?
N2 Mo2 N2 C14 -168.58(14) 2_655 . . . ?
Mo1 Mo2 N2 C14 11.42(14) . . . . ?
N6 Mo2 N2 C14 103.86(15) . . . . ?
N6 Mo2 N2 C14 -81.01(15) 2_655 . . . ?
N2 Mo2 N2 C34 10.86(12) 2_655 . . . ?
Mo1 Mo2 N2 C34 -169.14(12) . . . . ?
N6 Mo2 N2 C34 -76.71(13) . . . . ?
N6 Mo2 N2 C34 98.42(13) 2_655 . . . ?
N5 Mo1 N5 C60 -170.57(14) 2_655 . . . ?
Mo2 Mo1 N5 C60 9.43(14) . . . . ?
N1 Mo1 N5 C60 -83.91(15) . . . . ?
N1 Mo1 N5 C60 102.72(15) 2_655 . . . ?
N5 Mo1 N5 C40 9.43(12) 2_655 . . . ?
Mo2 Mo1 N5 C40 -170.57(12) . . . . ?
N1 Mo1 N5 C40 96.09(13) . . . . ?
N1 Mo1 N5 C40 -77.28(13) 2_655 . . . ?
N2 Mo2 N6 C64 99.28(14) . . . . ?
N2 Mo2 N6 C64 -79.92(14) 2_655 . . . ?
Mo1 Mo2 N6 C64 -170.30(14) . . . . ?
N6 Mo2 N6 C64 9.70(14) 2_655 . . . ?
N2 Mo2 N6 C60 -86.85(14) . . . 2_655 ?
N2 Mo2 N6 C60 93.95(14) 2_655 . . 2_655 ?
Mo1 Mo2 N6 C60 3.57(13) . . . 2_655 ?
N6 Mo2 N6 C60 -176.43(13) 2_655 . . 2_655 ?
C14 N1 C10 C11 -2.6(3) . . . . ?
Mo1 N1 C10 C11 168.72(14) . . . . ?
N1 C10 C11 C12 -1.7(3) . . . . ?
C10 C11 C12 C13 3.0(3) . . . . ?
C11 C12 C13 C14 0.0(3) . . . . ?
C34 N2 C14 N1 166.23(17) . . . . ?
Mo2 N2 C14 N1 -14.4(2) . . . . ?
C34 N2 C14 C13 -18.4(3) . . . . ?
Mo2 N2 C14 C13 160.91(15) . . . . ?
C10 N1 C14 N2 -178.70(16) . . . . ?
Mo1 N1 C14 N2 9.7(2) . . . . ?
C10 N1 C14 C13 5.6(3) . . . . ?
Mo1 N1 C14 C13 -166.02(14) . . . . ?
C12 C13 C14 N2 -179.39(19) . . . . ?
C12 C13 C14 N1 -4.3(3) . . . . ?
C34 N3 C30 C31 1.0(3) . . . . ?
N3 C30 C31 C32 -2.8(3) . . . . ?
C30 C31 C32 C33 1.4(3) . . . . ?
C31 C32 C33 C34 1.4(3) . . . . ?
C30 N3 C34 N2 177.55(16) . . . . ?
C30 N3 C34 C33 2.1(3) . . . . ?
C14 N2 C34 N3 169.49(17) . . . . ?
Mo2 N2 C34 N3 -9.93(19) . . . . ?
C14 N2 C34 C33 -15.5(3) . . . . ?
Mo2 N2 C34 C33 165.09(16) . . . . ?
C32 C33 C34 N3 -3.3(3) . . . . ?
C32 C33 C34 N2 -177.76(18) . . . . ?
C44 N4 C40 N5 178.40(17) . . . . ?
C44 N4 C40 C41 4.4(3) . . . . ?
C60 N5 C40 N4 151.43(17) . . . . ?
Mo1 N5 C40 N4 -28.58(19) . . . . ?
C60 N5 C40 C41 -34.9(3) . . . . ?
Mo1 N5 C40 C41 145.05(16) . . . . ?
N4 C40 C41 C42 -3.7(3) . . . . ?
N5 C40 C41 C42 -176.70(18) . . . . ?
C40 C41 C42 C43 -0.1(3) . . . . ?
C41 C42 C43 C44 3.0(3) . . . . ?
C40 N4 C44 C43 -1.3(3) . . . . ?
C42 C43 C44 N4 -2.3(3) . . . . ?
C40 N5 C60 N6 171.80(16) . . . 2_655 ?
Mo1 N5 C60 N6 -8.2(2) . . . 2_655 ?
C40 N5 C60 C61 -13.5(3) . . . . ?
Mo1 N5 C60 C61 166.45(16) . . . . ?
N5 C60 C61 C62 -175.4(2) . . . . ?
N6 C60 C61 C62 -1.0(3) 2_655 . . . ?
C60 C61 C62 C63 -0.2(3) . . . 2_655 ?
C60 N6 C64 C63 0.0(3) 2_655 . . . ?
Mo2 N6 C64 C63 173.81(15) . . . . ?
C62 C63 C64 N6 -1.2(3) 2_655 . . . ?
C75 C70 C71 C72 0.0(3) . . . . ?
B1 C70 C71 C72 -178.41(18) . . . . ?
C70 C71 C72 C73 -1.1(3) . . . . ?
C71 C72 C73 C74 1.1(3) . . . . ?
C72 C73 C74 C75 -0.1(3) . . . . ?
C73 C74 C75 C70 -1.1(3) . . . . ?
C71 C70 C75 C74 1.1(3) . . . . ?
B1 C70 C75 C74 179.61(18) . . . . ?
C85 C80 C81 C82 -0.1(3) . . . . ?
B1 C80 C81 C82 -172.95(18) . . . . ?
C80 C81 C82 C83 -0.2(3) . . . . ?
C81 C82 C83 C84 0.2(3) . . . . ?
C82 C83 C84 C85 0.1(3) . . . . ?
C83 C84 C85 C80 -0.4(3) . . . . ?
C81 C80 C85 C84 0.4(3) . . . . ?
B1 C80 C85 C84 173.55(18) . . . . ?
C71 C70 B1 C70 -124.0(2) . . . 2_656 ?
C75 C70 B1 C70 57.67(14) . . . 2_656 ?
C71 C70 B1 C80 -3.4(3) . . . 2_656 ?
C75 C70 B1 C80 178.22(16) . . . 2_656 ?
C71 C70 B1 C80 112.50(19) . . . . ?
C75 C70 B1 C80 -65.8(2) . . . . ?
C81 C80 B1 C70 -126.85(18) . . . 2_656 ?
C85 C80 B1 C70 60.6(2) . . . 2_656 ?
C81 C80 B1 C70 -7.7(2) . . . . ?
C85 C80 B1 C70 179.75(16) . . . . ?
C81 C80 B1 C80 114.27(19) . . . 2_656 ?
C85 C80 B1 C80 -58.24(15) . . . 2_656 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127431
