#------------------------------------------------------------------------------
#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/18/4321870.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_4321870
loop_
_publ_author_name
'Ferida S. McQuillan'
'Hongli Chen'
'Thomas A. Hamor'
'Christopher J. Jones'
'Helen A. Jones'
'R. Peter Sidebotham'
_publ_section_title
;
 Stereoselectivity in the Formation of Metallomacrocycles from
 [Mo(NO){HB(3,5-Me2C3HN2)3}I2] and Ditopic Proligands: The X-ray Crystal
 Structures of anti-[[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.4CHCl3,
 syn-[Mo(NO){HB(3,5-Me2C3HN2)3}{1,4-(OCH2)2C6H4}]2.2CH2Cl2, and
 anti-[Mo(NO){HB(3,5-Me2C3HN2)3}{(4-OC6H4)2CH2}]2.2CHCl3.CH2Cl2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1555
_journal_page_last               1562
_journal_paper_doi               10.1021/ic981010s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C50 H64 B2 Cl12 Mo2 N14 O6'
_chemical_formula_weight         1596.05
_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
_cell_angle_alpha                102.310(10)
_cell_angle_beta                 109.320(10)
_cell_angle_gamma                82.080(10)
_cell_formula_units_Z            1
_cell_length_a                   11.967(3)
_cell_length_b                   18.004(2)
_cell_length_c                   8.740(2)
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      1.16
_cell_volume                     1731.5(6)
_computing_cell_refinement
;
 Unit cell dimensions by post refinement of the full data set
;
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      294(2)
_diffrn_measurement_device       'Rigaku area detector diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.1984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            '9359 [I>0.5sigma(I)]'
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    0.880
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.743
_refine_ls_goodness_of_fit_obs   0.729
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.743
_refine_ls_restrained_S_obs      0.729
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_obs          0.0522
_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/[s²(Fo²)+( 0.0500P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1699
_refine_ls_wR_factor_obs         0.1606
_reflns_number_observed          4666
_reflns_number_total             '5047 [I>0.5sigma(I)]'
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981010s_1.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0500P)^2^+0.2000P] 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^)+( 0.0500P)^2^+0.2000P] 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               4321870
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.31796(4) 0.17823(2) 0.14909(5) 0.0383(2) Uani 1 d . .
Cl1 Cl 0.6927(3) 0.3272(2) 0.4268(3) 0.1467(12) Uani 1 d . .
Cl2 Cl 0.6568(3) 0.2949(2) 0.7054(4) 0.1312(10) Uani 1 d . .
Cl3 Cl 0.5063(3) 0.4079(2) 0.5427(5) 0.183(2) Uani 1 d . .
Cl4 Cl -0.0989(3) 0.2999(2) 0.1994(5) 0.1493(13) Uani 1 d . .
Cl5 Cl -0.1279(2) 0.1536(2) -0.0033(3) 0.1100(7) Uani 1 d . .
Cl6 Cl -0.0551(4) 0.1649(3) 0.3383(5) 0.205(2) Uani 1 d . .
O1 O 0.3843(5) 0.0636(3) -0.1099(6) 0.0832(15) Uani 1 d . .
O2 O 0.2158(3) 0.1173(2) 0.1891(4) 0.0447(8) Uani 1 d . .
O3 O 0.4632(3) 0.1679(2) 0.3258(4) 0.0458(8) Uani 1 d . .
N1 N 0.3592(4) 0.1103(2) -0.0031(6) 0.0529(11) Uani 1 d . .
N2 N 0.2612(4) 0.2676(2) 0.3363(5) 0.0416(9) Uani 1 d . .
N3 N 0.2218(4) 0.3396(2) 0.3024(5) 0.0454(9) Uani 1 d . .
N4 N 0.3874(4) 0.2741(2) 0.0885(5) 0.0434(9) Uani 1 d . .
N5 N 0.3267(4) 0.3456(2) 0.0985(5) 0.0493(10) Uani 1 d . .
N6 N 0.1598(3) 0.2254(2) -0.0304(5) 0.0402(9) Uani 1 d . .
N7 N 0.1245(4) 0.3019(2) -0.0060(5) 0.0464(10) Uani 1 d . .
C1 C 0.2940(6) 0.2014(4) 0.5722(7) 0.066(2) Uani 1 d . .
C2 C 0.2579(5) 0.2684(3) 0.4884(6) 0.0527(13) Uani 1 d . .
C3 C 0.2169(7) 0.3400(4) 0.5514(8) 0.072(2) Uani 1 d . .
C4 C 0.1949(6) 0.3840(3) 0.4317(8) 0.0618(15) Uani 1 d . .
C5 C 0.1529(10) 0.4661(4) 0.4336(11) 0.106(3) Uani 1 d . .
C6 C 0.5600(5) 0.2135(4) 0.0000(8) 0.063(2) Uani 1 d . .
C7 C 0.4739(5) 0.2781(3) 0.0292(7) 0.0538(13) Uani 1 d . .
C8 C 0.4718(6) 0.3515(4) 0.0013(8) 0.068(2) Uani 1 d . .
C9 C 0.3789(6) 0.3917(3) 0.0453(8) 0.0616(15) Uani 1 d . .
C10 C 0.3335(8) 0.4740(4) 0.0344(12) 0.091(2) Uani 1 d . .
C11 C -0.0345(7) 0.3942(4) -0.1330(11) 0.097(3) Uani 1 d . .
C12 C 0.0275(5) 0.3162(3) -0.1261(7) 0.0591(14) Uani 1 d . .
C13 C -0.0054(5) 0.2496(3) -0.2307(7) 0.0615(15) Uani 1 d . .
C14 C 0.0810(5) 0.1930(3) -0.1711(6) 0.0493(12) Uani 1 d . .
C15 C 0.0877(5) 0.1102(3) -0.2383(7) 0.0592(14) Uani 1 d . .
C16 C 0.1967(5) 0.0391(3) 0.1346(7) 0.0569(14) Uani 1 d . .
C17 C 0.2584(5) -0.0050(3) 0.2721(6) 0.0463(11) Uani 1 d . .
C18 C 0.2055(5) -0.0093(4) 0.3884(8) 0.0594(15) Uani 1 d . .
C19 C 0.2619(5) -0.0475(3) 0.5163(7) 0.0555(13) Uani 1 d . .
C20 C 0.3739(5) -0.0828(3) 0.5334(6) 0.0474(12) Uani 1 d . .
C21 C 0.4257(5) -0.0792(4) 0.4164(8) 0.067(2) Uani 1 d . .
C22 C 0.3682(5) -0.0403(4) 0.2886(7) 0.0606(15) Uani 1 d . .
C23 C 0.4311(5) -0.1208(3) 0.6826(7) 0.0584(14) Uani 1 d . .
C24 C 0.5850(8) 0.3227(5) 0.5190(11) 0.094(2) Uani 1 d . .
C25 C -0.0456(7) 0.2045(6) 0.1836(10) 0.094(2) Uani 1 d . .
B1 B 0.2066(5) 0.3573(3) 0.1315(7) 0.0441(12) Uani 1 d . .
H1B H 0.2475 0.1599 0.5093 0.100 Uiso 1 d . .
H1C H 0.3761 0.1853 0.5838 0.100 Uiso 1 d . .
H1A H 0.2850 0.2139 0.6788 0.100 Uiso 1 d . .
H3 H 0.2047 0.3569 0.6574 0.100 Uiso 1 d . .
H5A H 0.1459 0.4796 0.3300 0.100 Uiso 1 d . .
H5B H 0.2064 0.4976 0.5214 0.100 Uiso 1 d . .
H5C H 0.0749 0.4745 0.4490 0.100 Uiso 1 d . .
H6A H 0.5186 0.1729 -0.0774 0.100 Uiso 1 d . .
H6B H 0.6150 0.2293 -0.0419 0.100 Uiso 1 d . .
H6C H 0.6021 0.1962 0.1008 0.100 Uiso 1 d . .
H8 H 0.5245 0.3709 -0.0406 0.100 Uiso 1 d . .
H10B H 0.3803 0.4983 -0.0064 0.100 Uiso 1 d . .
H10C H 0.2524 0.4770 -0.0371 0.100 Uiso 1 d . .
H10A H 0.3338 0.5024 0.1414 0.100 Uiso 1 d . .
H11A H 0.0169 0.4287 -0.1386 0.100 Uiso 1 d . .
H11B H -0.1032 0.3925 -0.2305 0.100 Uiso 1 d . .
H11C H -0.0605 0.4125 -0.0395 0.100 Uiso 1 d . .
H13 H -0.0719 0.2427 -0.3289 0.100 Uiso 1 d . .
H15A H 0.0830 0.0814 -0.1625 0.100 Uiso 1 d . .
H15B H 0.0235 0.0988 -0.3391 0.100 Uiso 1 d . .
H15C H 0.1607 0.0955 -0.2633 0.100 Uiso 1 d . .
H16A H 0.1143 0.0325 0.0963 0.100 Uiso 1 d . .
H16B H 0.2290 0.0196 0.0455 0.100 Uiso 1 d . .
H18 H 0.1281 0.0151 0.3792 0.100 Uiso 1 d . .
H19 H 0.2235 -0.0489 0.5960 0.100 Uiso 1 d . .
H21 H 0.5034 -0.1025 0.4268 0.100 Uiso 1 d . .
H22 H 0.4068 -0.0387 0.2098 0.100 Uiso 1 d . .
H23B H 0.4499 -0.0824 0.7789 0.100 Uiso 1 d . .
H23 H 0.1790 0.4200 0.1217 0.100 Uiso 1 d . .
H23A H 0.3746 -0.1518 0.6906 0.100 Uiso 1 d . .
H24 H 0.5313 0.2847 0.4481 0.100 Uiso 1 d . .
H25 H 0.0356 0.2017 0.1846 0.100 Uiso 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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 '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'
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
N1 Mo1 O2 97.1(2) . . ?
N1 Mo1 O3 97.0(2) . . ?
O2 Mo1 O3 102.84(15) . . ?
N1 Mo1 N6 93.7(2) . . ?
O2 Mo1 N6 88.23(14) . . ?
O3 Mo1 N6 163.43(14) . . ?
N1 Mo1 N4 93.2(2) . . ?
O2 Mo1 N4 162.32(14) . . ?
O3 Mo1 N4 90.14(15) . . ?
N6 Mo1 N4 76.69(14) . . ?
N1 Mo1 N2 177.9(2) . . ?
O2 Mo1 N2 83.62(15) . . ?
O3 Mo1 N2 84.78(15) . . ?
N6 Mo1 N2 84.25(14) . . ?
N4 Mo1 N2 85.69(15) . . ?
C16 O2 Mo1 130.7(3) . . ?
C23 O3 Mo1 127.4(3) 2_656 . ?
O1 N1 Mo1 178.3(4) . . ?
C2 N2 N3 106.6(4) . . ?
C2 N2 Mo1 133.6(3) . . ?
N3 N2 Mo1 119.7(3) . . ?
C4 N3 N2 109.8(4) . . ?
C4 N3 B1 129.7(4) . . ?
N2 N3 B1 120.4(4) . . ?
C7 N4 N5 107.2(4) . . ?
C7 N4 Mo1 133.6(4) . . ?
N5 N4 Mo1 119.0(3) . . ?
C9 N5 N4 108.3(5) . . ?
C9 N5 B1 129.7(5) . . ?
N4 N5 B1 120.8(4) . . ?
C14 N6 N7 106.6(4) . . ?
C14 N6 Mo1 132.6(3) . . ?
N7 N6 Mo1 120.8(3) . . ?
C12 N7 N6 109.9(4) . . ?
C12 N7 B1 130.0(4) . . ?
N6 N7 B1 119.4(4) . . ?
N2 C2 C3 109.5(5) . . ?
N2 C2 C1 123.8(5) . . ?
C3 C2 C1 126.7(5) . . ?
C4 C3 C2 106.7(5) . . ?
N3 C4 C3 107.4(5) . . ?
N3 C4 C5 122.3(6) . . ?
C3 C4 C5 130.2(6) . . ?
N4 C7 C8 109.6(5) . . ?
N4 C7 C6 124.2(5) . . ?
C8 C7 C6 126.2(5) . . ?
C9 C8 C7 106.2(5) . . ?
N5 C9 C8 108.7(5) . . ?
N5 C9 C10 122.7(6) . . ?
C8 C9 C10 128.5(6) . . ?
N7 C12 C13 108.9(5) . . ?
N7 C12 C11 122.8(6) . . ?
C13 C12 C11 128.3(6) . . ?
C12 C13 C14 106.4(5) . . ?
N6 C14 C13 108.2(5) . . ?
N6 C14 C15 123.0(5) . . ?
C13 C14 C15 128.7(5) . . ?
O2 C16 C17 110.5(4) . . ?
C22 C17 C18 117.5(5) . . ?
C22 C17 C16 121.6(5) . . ?
C18 C17 C16 120.9(5) . . ?
C19 C18 C17 121.5(5) . . ?
C18 C19 C20 120.9(5) . . ?
C21 C20 C19 117.5(5) . . ?
C21 C20 C23 125.4(5) . . ?
C19 C20 C23 117.0(5) . . ?
C20 C21 C22 121.1(5) . . ?
C17 C22 C21 121.6(5) . . ?
O3 C23 C20 112.9(5) 2_656 . ?
Cl3 C24 Cl2 111.2(5) . . ?
Cl3 C24 Cl1 111.3(5) . . ?
Cl2 C24 Cl1 107.5(5) . . ?
Cl6 C25 Cl5 108.5(6) . . ?
Cl6 C25 Cl4 112.1(5) . . ?
Cl5 C25 Cl4 109.2(5) . . ?
N5 B1 N3 110.2(4) . . ?
N5 B1 N7 106.2(4) . . ?
N3 B1 N7 110.8(4) . . ?
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 N1 1.756(5) . ?
Mo1 O2 1.907(3) . ?
Mo1 O3 1.923(3) . ?
Mo1 N6 2.219(4) . ?
Mo1 N4 2.241(4) . ?
Mo1 N2 2.245(4) . ?
Cl1 C24 1.749(9) . ?
Cl2 C24 1.716(10) . ?
Cl3 C24 1.696(10) . ?
Cl4 C25 1.741(10) . ?
Cl5 C25 1.739(9) . ?
Cl6 C25 1.699(9) . ?
O1 N1 1.204(6) . ?
O2 C16 1.413(6) . ?
O3 C23 1.437(6) 2_656 ?
N2 C2 1.340(6) . ?
N2 N3 1.376(5) . ?
N3 C4 1.343(7) . ?
N3 B1 1.541(7) . ?
N4 C7 1.318(7) . ?
N4 N5 1.389(6) . ?
N5 C9 1.341(7) . ?
N5 B1 1.535(7) . ?
N6 C14 1.349(6) . ?
N6 N7 1.376(5) . ?
N7 C12 1.320(7) . ?
N7 B1 1.544(7) . ?
C1 C2 1.484(8) . ?
C2 C3 1.382(8) . ?
C3 C4 1.379(9) . ?
C4 C5 1.494(9) . ?
C6 C7 1.483(8) . ?
C7 C8 1.389(8) . ?
C8 C9 1.360(9) . ?
C9 C10 1.518(9) . ?
C11 C12 1.498(8) . ?
C12 C13 1.360(9) . ?
C13 C14 1.400(7) . ?
C14 C15 1.483(8) . ?
C16 C17 1.508(7) . ?
C17 C22 1.355(7) . ?
C17 C18 1.384(8) . ?
C18 C19 1.370(7) . ?
C19 C20 1.377(7) . ?
C20 C21 1.376(8) . ?
C20 C23 1.516(7) . ?
C21 C22 1.379(8) . ?
C23 O3 1.437(6) 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
N1 Mo1 O2 C16 9.6(4) . . . . ?
O3 Mo1 O2 C16 -89.3(4) . . . . ?
N6 Mo1 O2 C16 103.2(4) . . . . ?
N4 Mo1 O2 C16 134.4(5) . . . . ?
N2 Mo1 O2 C16 -172.4(4) . . . . ?
N1 Mo1 O3 C23 3.3(4) . . . 2_656 ?
O2 Mo1 O3 C23 102.3(4) . . . 2_656 ?
N6 Mo1 O3 C23 -126.8(5) . . . 2_656 ?
N4 Mo1 O3 C23 -89.9(4) . . . 2_656 ?
N2 Mo1 O3 C23 -175.5(4) . . . 2_656 ?
O2 Mo1 N1 O1 58.3(147) . . . . ?
O3 Mo1 N1 O1 162.3(147) . . . . ?
N6 Mo1 N1 O1 -30.3(147) . . . . ?
N4 Mo1 N1 O1 -107.2(147) . . . . ?
N2 Mo1 N1 O1 -49.9(174) . . . . ?
N1 Mo1 N2 C2 159.5(48) . . . . ?
O2 Mo1 N2 C2 51.0(5) . . . . ?
O3 Mo1 N2 C2 -52.6(5) . . . . ?
N6 Mo1 N2 C2 139.9(5) . . . . ?
N4 Mo1 N2 C2 -143.1(5) . . . . ?
N1 Mo1 N2 N3 -22.0(51) . . . . ?
O2 Mo1 N2 N3 -130.5(4) . . . . ?
O3 Mo1 N2 N3 125.9(4) . . . . ?
N6 Mo1 N2 N3 -41.7(3) . . . . ?
N4 Mo1 N2 N3 35.4(3) . . . . ?
C2 N2 N3 C4 0.1(6) . . . . ?
Mo1 N2 N3 C4 -178.8(4) . . . . ?
C2 N2 N3 B1 -176.1(5) . . . . ?
Mo1 N2 N3 B1 5.1(6) . . . . ?
N1 Mo1 N4 C7 -29.6(5) . . . . ?
O2 Mo1 N4 C7 -154.9(5) . . . . ?
O3 Mo1 N4 C7 67.4(5) . . . . ?
N6 Mo1 N4 C7 -122.7(5) . . . . ?
N2 Mo1 N4 C7 152.2(5) . . . . ?
N1 Mo1 N4 N5 143.9(4) . . . . ?
O2 Mo1 N4 N5 18.6(7) . . . . ?
O3 Mo1 N4 N5 -119.1(3) . . . . ?
N6 Mo1 N4 N5 50.8(3) . . . . ?
N2 Mo1 N4 N5 -34.3(3) . . . . ?
C7 N4 N5 C9 -0.3(6) . . . . ?
Mo1 N4 N5 C9 -175.4(4) . . . . ?
C7 N4 N5 B1 168.3(5) . . . . ?
Mo1 N4 N5 B1 -6.7(6) . . . . ?
N1 Mo1 N6 C14 36.0(5) . . . . ?
O2 Mo1 N6 C14 -61.0(5) . . . . ?
O3 Mo1 N6 C14 166.5(5) . . . . ?
N4 Mo1 N6 C14 128.3(5) . . . . ?
N2 Mo1 N6 C14 -144.8(5) . . . . ?
N1 Mo1 N6 N7 -145.4(4) . . . . ?
O2 Mo1 N6 N7 117.6(4) . . . . ?
O3 Mo1 N6 N7 -14.9(7) . . . . ?
N4 Mo1 N6 N7 -53.1(3) . . . . ?
N2 Mo1 N6 N7 33.8(3) . . . . ?
C14 N6 N7 C12 0.3(6) . . . . ?
Mo1 N6 N7 C12 -178.6(4) . . . . ?
C14 N6 N7 B1 -171.1(4) . . . . ?
Mo1 N6 N7 B1 10.0(6) . . . . ?
N3 N2 C2 C3 0.0(6) . . . . ?
Mo1 N2 C2 C3 178.6(4) . . . . ?
N3 N2 C2 C1 -179.8(6) . . . . ?
Mo1 N2 C2 C1 -1.2(9) . . . . ?
N2 C2 C3 C4 -0.1(8) . . . . ?
C1 C2 C3 C4 179.7(6) . . . . ?
N2 N3 C4 C3 -0.2(7) . . . . ?
B1 N3 C4 C3 175.5(6) . . . . ?
N2 N3 C4 C5 178.2(7) . . . . ?
B1 N3 C4 C5 -6.1(11) . . . . ?
C2 C3 C4 N3 0.2(8) . . . . ?
C2 C3 C4 C5 -178.0(8) . . . . ?
N5 N4 C7 C8 0.5(6) . . . . ?
Mo1 N4 C7 C8 174.6(4) . . . . ?
N5 N4 C7 C6 179.8(5) . . . . ?
Mo1 N4 C7 C6 -6.2(8) . . . . ?
N4 C7 C8 C9 -0.5(7) . . . . ?
C6 C7 C8 C9 -179.8(6) . . . . ?
N4 N5 C9 C8 0.0(7) . . . . ?
B1 N5 C9 C8 -167.3(6) . . . . ?
N4 N5 C9 C10 178.2(6) . . . . ?
B1 N5 C9 C10 10.8(10) . . . . ?
C7 C8 C9 N5 0.3(8) . . . . ?
C7 C8 C9 C10 -177.7(7) . . . . ?
N6 N7 C12 C13 1.3(7) . . . . ?
B1 N7 C12 C13 171.5(5) . . . . ?
N6 N7 C12 C11 178.8(6) . . . . ?
B1 N7 C12 C11 -11.0(10) . . . . ?
N7 C12 C13 C14 -2.4(7) . . . . ?
C11 C12 C13 C14 -179.7(7) . . . . ?
N7 N6 C14 C13 -1.8(6) . . . . ?
Mo1 N6 C14 C13 177.0(4) . . . . ?
N7 N6 C14 C15 -179.0(5) . . . . ?
Mo1 N6 C14 C15 -0.2(8) . . . . ?
C12 C13 C14 N6 2.6(7) . . . . ?
C12 C13 C14 C15 179.5(6) . . . . ?
Mo1 O2 C16 C17 103.9(5) . . . . ?
O2 C16 C17 C22 -95.2(7) . . . . ?
O2 C16 C17 C18 83.4(6) . . . . ?
C22 C17 C18 C19 0.4(9) . . . . ?
C16 C17 C18 C19 -178.3(5) . . . . ?
C17 C18 C19 C20 0.2(9) . . . . ?
C18 C19 C20 C21 -0.9(9) . . . . ?
C18 C19 C20 C23 177.5(6) . . . . ?
C19 C20 C21 C22 1.2(10) . . . . ?
C23 C20 C21 C22 -177.1(6) . . . . ?
C18 C17 C22 C21 -0.1(10) . . . . ?
C16 C17 C22 C21 178.6(6) . . . . ?
C20 C21 C22 C17 -0.7(11) . . . . ?
C21 C20 C23 O3 -12.7(9) . . . 2_656 ?
C19 C20 C23 O3 169.0(5) . . . 2_656 ?
C9 N5 B1 N3 -130.8(6) . . . . ?
N4 N5 B1 N3 63.2(6) . . . . ?
C9 N5 B1 N7 109.2(6) . . . . ?
N4 N5 B1 N7 -56.8(6) . . . . ?
C4 N3 B1 N5 122.6(6) . . . . ?
N2 N3 B1 N5 -62.1(6) . . . . ?
C4 N3 B1 N7 -120.1(6) . . . . ?
N2 N3 B1 N7 55.2(6) . . . . ?
C12 N7 B1 N5 -114.4(6) . . . . ?
N6 N7 B1 N5 55.1(5) . . . . ?
C12 N7 B1 N3 126.0(6) . . . . ?
N6 N7 B1 N3 -64.6(6) . . . . ?
N1 Mo1 O3 C23 3.3(4) . . . 2_656 ?
N1 Mo1 O2 C16 9.6(4) . . . . ?
loop_
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1 PubChem 139134391
