#------------------------------------------------------------------------------
#$Date: 2025-08-21 02:27:06 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/01/4340150.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_4340150
loop_
_publ_author_name
'Cotton, F. Albert'
'Li, Zhong'
'Liu, Chun Y.'
'Murillo, Carlos A.'
'Villagrán, Dino'
_publ_section_title
;
 Strong electronic interaction between two dimolybdenum units linked by a
 tetraazatetracene.
;
_journal_issue                   2
_journal_name_full               'Inorganic chemistry'
_journal_page_first              767
_journal_page_last               778
_journal_paper_doi               10.1021/ic051614d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3(C14H9N4)]'
_chemical_formula_sum            'C59 H54 Mo2 N10 O6'
_chemical_formula_weight         1191.00
_chemical_name_common            '[Mo2(DAniF)3(C14H9N4)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.3580(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.6700(9)
_cell_length_b                   17.8949(11)
_cell_length_c                   20.7251(12)
_cell_measurement_reflns_used    21338
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.0245
_cell_measurement_theta_min      2.557
_cell_volume                     5416.9(6)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28849
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.80
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  0.9194
_exptl_absorpt_correction_T_min  0.8375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0323
_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)+(0.0390P)²+6.6114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                7995
_reflns_number_total             9553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051614drom20050920_035939.cif
_cod_data_source_block           xl
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               4340150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.430389(15) 0.235329(13) 0.158777(11) 0.02638(7) Uani 1 1 d . . .
Mo2 Mo 0.294369(15) 0.271512(13) 0.143889(11) 0.02611(7) Uani 1 1 d . B .
N1 N 0.47133(15) 0.33319(13) 0.21627(11) 0.0308(5) Uani 1 1 d . . .
N2 N 0.32157(15) 0.37266(13) 0.19770(11) 0.0299(5) Uani 1 1 d . . .
N3 N 0.47028(15) 0.29162(14) 0.07392(11) 0.0313(5) Uani 1 1 d . . .
N4 N 0.32033(15) 0.32943(13) 0.05645(11) 0.0299(5) Uani 1 1 d . . .
N5 N 0.40153(16) 0.13342(13) 0.10589(11) 0.0323(5) Uani 1 1 d . . .
N6 N 0.25111(16) 0.17110(14) 0.09184(11) 0.0325(5) Uani 1 1 d . . .
N7 N 0.40523(15) 0.17817(13) 0.24682(10) 0.0276(5) Uani 1 1 d . . .
N8 N 0.25854(15) 0.22584(13) 0.23457(11) 0.0295(5) Uani 1 1 d . . .
N9 N 0.37547(18) 0.12506(16) 0.37227(13) 0.0427(6) Uani 1 1 d . B .
N10 N 0.23300(18) 0.17920(17) 0.36034(14) 0.0459(7) Uani 1 1 d . B .
O2 O 0.06328(19) 0.57282(17) 0.27751(15) 0.0738(8) Uani 1 1 d . . .
O3 O 0.82767(18) 0.28577(19) -0.00025(16) 0.0781(9) Uani 1 1 d . . .
O4 O 0.05042(17) 0.50795(14) -0.07515(13) 0.0600(7) Uani 1 1 d . . .
O5 O 0.64893(17) -0.09667(14) 0.06824(12) 0.0539(6) Uani 1 1 d . . .
C1 C 0.32458(19) 0.18862(16) 0.27094(13) 0.0301(6) Uani 1 1 d . B .
C2 C 0.3137(2) 0.16193(17) 0.33596(14) 0.0360(7) Uani 1 1 d . . .
C10 C 0.40620(19) 0.38285(16) 0.22458(14) 0.0330(6) Uani 1 1 d . . .
H10B H 0.4201 0.4252 0.2495 0.040 Uiso 1 1 calc R . .
C11 C 0.56236(19) 0.35674(17) 0.23716(14) 0.0340(7) Uani 1 1 d . A .
C12 C 0.6224(2) 0.3094(2) 0.27262(18) 0.0538(9) Uani 1 1 d . . .
H12A H 0.6027 0.2627 0.2854 0.065 Uiso 1 1 calc R . .
C13 C 0.7123(3) 0.3317(3) 0.2891(2) 0.0783(14) Uani 1 1 d . A .
H13A H 0.7529 0.2986 0.3111 0.094 Uiso 1 1 calc R . .
C14 C 0.7425(3) 0.4012(3) 0.2737(2) 0.0723(13) Uani 1 1 d . . .
C15 C 0.6839(3) 0.4479(2) 0.2392(2) 0.0709(13) Uani 1 1 d . A .
H15A H 0.7033 0.4952 0.2279 0.085 Uiso 1 1 calc R . .
C16 C 0.5949(2) 0.4250(2) 0.2204(2) 0.0545(9) Uani 1 1 d . . .
H16A H 0.5560 0.4573 0.1957 0.065 Uiso 1 1 calc R A .
O1 O 0.8351(10) 0.4231(16) 0.2848(14) 0.088(5) Uani 0.63(7) 1 d P A 1
C17 C 0.8596(14) 0.497(2) 0.281(2) 0.125(8) Uani 0.63(7) 1 d P A 1
H17A H 0.9238 0.5018 0.2940 0.188 Uiso 0.63(7) 1 calc PR A 1
H17B H 0.8254 0.5258 0.3094 0.188 Uiso 0.63(7) 1 calc PR A 1
H17C H 0.8467 0.5139 0.2373 0.188 Uiso 0.63(7) 1 calc PR A 1
O1B O 0.826(3) 0.4053(18) 0.309(3) 0.100(9) Uani 0.37(7) 1 d P A 2
C17B C 0.861(2) 0.475(2) 0.314(3) 0.103(11) Uani 0.37(7) 1 d P A 2
H17D H 0.9204 0.4731 0.3377 0.155 Uiso 0.37(7) 1 calc PR A 2
H17E H 0.8214 0.5061 0.3374 0.155 Uiso 0.37(7) 1 calc PR A 2
H17F H 0.8654 0.4951 0.2719 0.155 Uiso 0.37(7) 1 calc PR A 2
C21 C 0.25429(18) 0.42317(16) 0.21747(14) 0.0312(6) Uani 1 1 d . . .
C22 C 0.2476(2) 0.43852(19) 0.28248(15) 0.0416(7) Uani 1 1 d . . .
H22A H 0.2869 0.4148 0.3139 0.050 Uiso 1 1 calc R . .
C24 C 0.1244(2) 0.5235(2) 0.25479(18) 0.0482(8) Uani 1 1 d . . .
C25 C 0.1279(2) 0.50699(19) 0.18995(16) 0.0425(8) Uani 1 1 d . . .
H25A H 0.0871 0.5294 0.1588 0.051 Uiso 1 1 calc R . .
C26 C 0.19260(19) 0.45687(17) 0.17173(15) 0.0338(6) Uani 1 1 d . . .
H26A H 0.1947 0.4456 0.1281 0.041 Uiso 1 1 calc R . .
C27 C 0.0137(4) 0.6181(3) 0.2303(3) 0.122(2) Uani 1 1 d . . .
H27A H -0.0272 0.6502 0.2510 0.183 Uiso 1 1 calc R . .
H27B H -0.0210 0.5869 0.1993 0.183 Uiso 1 1 calc R . .
H27C H 0.0557 0.6480 0.2084 0.183 Uiso 1 1 calc R . .
C30 C 0.40511(19) 0.32969(17) 0.03946(13) 0.0326(6) Uani 1 1 d . . .
H30A H 0.4190 0.3566 0.0033 0.039 Uiso 1 1 calc R . .
C31 C 0.5593(2) 0.28987(17) 0.05151(15) 0.0347(7) Uani 1 1 d . . .
C32 C 0.5749(2) 0.2923(2) -0.01313(16) 0.0451(8) Uani 1 1 d . . .
H32A H 0.5253 0.2948 -0.0445 0.054 Uiso 1 1 calc R . .
C33 C 0.6633(2) 0.2912(2) -0.03228(18) 0.0542(9) Uani 1 1 d . . .
H33A H 0.6725 0.2937 -0.0760 0.065 Uiso 1 1 calc R . .
C34 C 0.7374(2) 0.2863(2) 0.0136(2) 0.0527(9) Uani 1 1 d . . .
C35 C 0.7227(2) 0.2814(2) 0.07784(19) 0.0541(9) Uani 1 1 d . . .
H35A H 0.7724 0.2765 0.1089 0.065 Uiso 1 1 calc R . .
C36 C 0.6358(2) 0.2835(2) 0.09673(17) 0.0460(8) Uani 1 1 d . . .
H36A H 0.6275 0.2808 0.1406 0.055 Uiso 1 1 calc R . .
C37 C 0.8451(3) 0.2923(4) -0.0656(3) 0.121(3) Uani 1 1 d . . .
H37A H 0.9099 0.2911 -0.0688 0.182 Uiso 1 1 calc R . .
H37B H 0.8206 0.3388 -0.0828 0.182 Uiso 1 1 calc R . .
H37C H 0.8165 0.2516 -0.0900 0.182 Uiso 1 1 calc R . .
C41 C 0.25498(19) 0.37698(16) 0.02188(13) 0.0303(6) Uani 1 1 d . . .
C42 C 0.2772(2) 0.44646(17) -0.00257(14) 0.0353(7) Uani 1 1 d . . .
H42A H 0.3375 0.4630 0.0033 0.042 Uiso 1 1 calc R . .
C43 C 0.2113(2) 0.49178(18) -0.03564(15) 0.0414(7) Uani 1 1 d . . .
H43A H 0.2279 0.5374 -0.0525 0.050 Uiso 1 1 calc R . .
C44 C 0.1208(2) 0.46848(18) -0.04329(15) 0.0417(8) Uani 1 1 d . . .
C45 C 0.0970(2) 0.40052(19) -0.01763(16) 0.0427(8) Uani 1 1 d . . .
H45A H 0.0362 0.3853 -0.0219 0.051 Uiso 1 1 calc R . .
C46 C 0.1633(2) 0.35487(18) 0.01454(15) 0.0381(7) Uani 1 1 d . . .
H46A H 0.1464 0.3092 0.0313 0.046 Uiso 1 1 calc R . .
C47 C 0.0715(3) 0.5777(2) -0.1023(2) 0.0681(12) Uani 1 1 d . . .
H47A H 0.0167 0.5996 -0.1232 0.102 Uiso 1 1 calc R . .
H47B H 0.1151 0.5705 -0.1335 0.102 Uiso 1 1 calc R . .
H47C H 0.0970 0.6104 -0.0686 0.102 Uiso 1 1 calc R . .
C50 C 0.3154(2) 0.12103(17) 0.08375(14) 0.0348(7) Uani 1 1 d . B .
H50A H 0.2998 0.0766 0.0622 0.042 Uiso 1 1 calc R . .
C51 C 0.4641(2) 0.07303(17) 0.09876(13) 0.0343(7) Uani 1 1 d . . .
C52 C 0.4424(2) 0.00017(18) 0.11291(15) 0.0425(8) Uani 1 1 d . . .
H52A H 0.3869 -0.0099 0.1293 0.051 Uiso 1 1 calc R . .
C53 C 0.5016(2) -0.05838(19) 0.10321(16) 0.0457(8) Uani 1 1 d . . .
H53A H 0.4856 -0.1073 0.1123 0.055 Uiso 1 1 calc R . .
C54 C 0.5847(2) -0.04308(18) 0.07978(15) 0.0406(8) Uani 1 1 d . . .
C55 C 0.6087(2) 0.02975(19) 0.06800(16) 0.0455(8) Uani 1 1 d . . .
H55 H 0.6657 0.0401 0.0540 0.055 Uiso 1 1 calc R . .
C56 C 0.5489(2) 0.08738(18) 0.07685(15) 0.0408(7) Uani 1 1 d . . .
H56A H 0.5655 0.1362 0.0681 0.049 Uiso 1 1 calc R . .
C57 C 0.6211(3) -0.1724(2) 0.0710(2) 0.0657(11) Uani 1 1 d . . .
H57A H 0.6711 -0.2043 0.0624 0.099 Uiso 1 1 calc R . .
H57B H 0.5704 -0.1810 0.0391 0.099 Uiso 1 1 calc R . .
H57C H 0.6029 -0.1831 0.1133 0.099 Uiso 1 1 calc R . .
C61 C 0.1682(11) 0.1528(10) 0.0575(7) 0.0241(19) Uani 0.580(11) 1 d P B 1
C62 C 0.0898(18) 0.1575(13) 0.0920(8) 0.045(3) Uani 0.580(11) 1 d P B 1
H62 H 0.0974 0.1732 0.1349 0.054 Uiso 0.580(11) 1 calc PR B 1
C63 C 0.004(3) 0.140(3) 0.066(3) 0.072(6) Uani 0.580(11) 1 d P B 1
H63 H -0.0463 0.1450 0.0898 0.087 Uiso 0.580(11) 1 calc PR B 1
C64 C -0.0041(9) 0.1151(9) 0.0014(8) 0.049(3) Uani 0.580(11) 1 d P B 1
C65 C 0.0690(9) 0.1065(10) -0.0321(7) 0.050(3) Uani 0.580(11) 1 d P B 1
H65 H 0.0624 0.0869 -0.0738 0.060 Uiso 0.580(11) 1 calc PR B 1
C66 C 0.1547(11) 0.1271(14) -0.0035(11) 0.044(2) Uani 0.580(11) 1 d P B 1
H66 H 0.2049 0.1230 -0.0276 0.053 Uiso 0.580(11) 1 calc PR B 1
O6 O -0.0898(5) 0.0971(5) -0.0325(5) 0.081(3) Uani 0.580(11) 1 d P B 1
C67 C -0.1671(8) 0.0906(6) 0.0015(7) 0.087(4) Uani 0.580(11) 1 d P B 1
H67A H -0.2192 0.0781 -0.0281 0.131 Uiso 0.580(11) 1 calc PR B 1
H67B H -0.1780 0.1372 0.0224 0.131 Uiso 0.580(11) 1 calc PR B 1
H67C H -0.1573 0.0519 0.0335 0.131 Uiso 0.580(11) 1 calc PR B 1
C61B C 0.1508(17) 0.1535(16) 0.0716(11) 0.0241(19) Uani 0.420(11) 1 d P B 2
C62B C 0.084(3) 0.166(2) 0.1093(12) 0.045(3) Uani 0.420(11) 1 d P B 2
H62B H 0.0940 0.1867 0.1507 0.054 Uiso 0.420(11) 1 calc PR B 2
C63B C -0.008(5) 0.146(5) 0.081(4) 0.072(6) Uani 0.420(11) 1 d P B 2
H63B H -0.0562 0.1544 0.1056 0.087 Uiso 0.420(11) 1 calc PR B 2
C64B C -0.0279(13) 0.1164(14) 0.0212(10) 0.049(3) Uani 0.420(11) 1 d P B 2
C65B C 0.0436(16) 0.1066(15) -0.0152(10) 0.050(3) Uani 0.420(11) 1 d P B 2
H65B H 0.0320 0.0875 -0.0569 0.060 Uiso 0.420(11) 1 calc PR B 2
C66B C 0.1318(17) 0.124(2) 0.0070(16) 0.044(2) Uani 0.420(11) 1 d P B 2
H66B H 0.1791 0.1163 -0.0193 0.053 Uiso 0.420(11) 1 calc PR B 2
O6B O -0.1158(9) 0.0982(6) 0.0075(7) 0.084(4) Uani 0.420(11) 1 d P B 2
C67B C -0.1392(11) 0.0691(8) -0.0570(7) 0.095(6) Uani 0.420(11) 1 d P B 2
H67D H -0.2034 0.0580 -0.0628 0.143 Uiso 0.420(11) 1 calc PR B 2
H67E H -0.1048 0.0244 -0.0628 0.143 Uiso 0.420(11) 1 calc PR B 2
H67F H -0.1248 0.1057 -0.0884 0.143 Uiso 0.420(11) 1 calc PR B 2
C71 C 0.4721(2) 0.13603(16) 0.28328(14) 0.0325(6) Uani 1 1 d . B .
C72 C 0.4567(2) 0.11006(17) 0.34529(14) 0.0362(7) Uani 1 1 d . . .
C73 C 0.5252(2) 0.06874(19) 0.38086(16) 0.0458(8) Uani 1 1 d . B .
H73A H 0.5148 0.0502 0.4214 0.055 Uiso 1 1 calc R . .
C74 C 0.6072(2) 0.0554(2) 0.35647(17) 0.0484(8) Uani 1 1 d . . .
H74A H 0.6529 0.0290 0.3810 0.058 Uiso 1 1 calc R B .
C75 C 0.6222(2) 0.08095(19) 0.29554(16) 0.0446(8) Uani 1 1 d . B .
H75A H 0.6780 0.0717 0.2792 0.054 Uiso 1 1 calc R . .
C76 C 0.5554(2) 0.12005(18) 0.25869(15) 0.0388(7) Uani 1 1 d . . .
H76A H 0.5658 0.1359 0.2173 0.047 Uiso 1 1 calc R B .
C81 C 0.1795(2) 0.24666(18) 0.26417(15) 0.0370(7) Uani 1 1 d . B .
C82 C 0.1672(2) 0.22571(19) 0.32777(16) 0.0411(7) Uani 1 1 d . . .
C83 C 0.0915(2) 0.2512(2) 0.35731(18) 0.0525(9) Uani 1 1 d . B .
H83A H 0.0847 0.2380 0.4000 0.063 Uiso 1 1 calc R . .
C84 C 0.0272(2) 0.2953(2) 0.32420(19) 0.0560(10) Uani 1 1 d . . .
H84A H -0.0226 0.3125 0.3446 0.067 Uiso 1 1 calc R B .
C85 C 0.0359(2) 0.3145(2) 0.26036(18) 0.0491(9) Uani 1 1 d . B .
H85A H -0.0090 0.3430 0.2372 0.059 Uiso 1 1 calc R . .
C86 C 0.1120(2) 0.29083(18) 0.23127(16) 0.0405(7) Uani 1 1 d . . .
H86A H 0.1183 0.3047 0.1887 0.049 Uiso 1 1 calc R B .
C23 C 0.1832(2) 0.4886(2) 0.30127(16) 0.0484(8) Uani 1 1 d . . .
H23A H 0.1796 0.4987 0.3450 0.058 Uiso 1 1 calc R . .
H10 H 0.223(3) 0.165(3) 0.405(2) 0.096(16) Uiso 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'
O O 0.0106 0.0060 '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_publ_flag
Mo2 Mo1 N5 92.73(6) y
Mo2 Mo1 N7 92.03(6) y
N5 Mo1 N7 89.31(9) y
Mo2 Mo1 N3 93.60(6) y
N5 Mo1 N3 92.06(9) y
N7 Mo1 N3 174.13(8) y
Mo2 Mo1 N1 92.43(6) y
N5 Mo1 N1 174.55(9) y
N7 Mo1 N1 88.78(9) y
N3 Mo1 N1 89.34(9) y
Mo1 Mo2 N2 93.21(6) y
Mo1 Mo2 N4 91.83(6) y
N2 Mo2 N4 89.57(9) y
Mo1 Mo2 N8 93.48(6) y
N2 Mo2 N8 85.15(9) y
N4 Mo2 N8 172.71(9) y
Mo1 Mo2 N6 92.74(6) y
N2 Mo2 N6 173.56(9) y
N4 Mo2 N6 92.69(9) y
N8 Mo2 N6 92.05(9) y
C10 N1 C11 115.3(2) ?
C10 N1 Mo1 116.45(18) ?
C11 N1 Mo1 127.39(18) ?
C10 N2 C21 116.0(2) ?
C10 N2 Mo2 117.16(19) ?
C21 N2 Mo2 125.76(18) ?
C30 N3 C31 118.1(2) ?
C30 N3 Mo1 116.26(19) ?
C31 N3 Mo1 125.60(18) ?
C30 N4 C41 118.0(2) ?
C30 N4 Mo2 118.05(18) ?
C41 N4 Mo2 123.21(18) ?
C50 N5 C51 116.0(2) ?
C50 N5 Mo1 117.10(19) ?
C51 N5 Mo1 126.48(19) ?
C50 N6 C61 112.1(7) ?
C50 N6 C61B 120.4(10) ?
C50 N6 Mo2 116.56(19) ?
C61 N6 Mo2 130.8(7) ?
C61B N6 Mo2 122.7(10) ?
C1 N7 C71 118.2(2) ?
C1 N7 Mo1 118.49(18) ?
C71 N7 Mo1 123.07(18) ?
C1 N8 C81 117.7(2) ?
C1 N8 Mo2 116.97(18) ?
C81 N8 Mo2 123.72(19) ?
C2 N9 C72 116.3(3) ?
C2 N10 C82 122.6(3) ?
C24 O2 C27 116.1(3) ?
C34 O3 C37 117.6(4) ?
C44 O4 C47 117.7(3) ?
C54 O5 C57 116.9(3) ?
N7 C1 N8 118.3(2) ?
N7 C1 C2 118.6(2) ?
N8 C1 C2 123.1(3) ?
N9 C2 N10 118.8(3) ?
N9 C2 C1 124.9(3) ?
N10 C2 C1 116.3(3) ?
N2 C10 N1 120.7(3) ?
C16 C11 C12 117.5(3) ?
C16 C11 N1 121.7(3) ?
C12 C11 N1 120.7(3) ?
C11 C12 C13 119.8(4) ?
C14 C13 C12 121.7(4) ?
C15 C14 O1B 137.9(16) ?
C15 C14 C13 118.7(4) ?
O1B C14 C13 102.4(19) ?
C15 C14 O1 117.9(15) ?
C13 C14 O1 122.9(14) ?
C14 C15 C16 120.0(4) ?
C11 C16 C15 122.2(4) ?
C17 O1 C14 120.8(14) ?
C17B O1B C14 114(2) ?
C26 C21 C22 118.5(3) ?
C26 C21 N2 120.3(3) ?
C22 C21 N2 121.2(3) ?
C23 C22 C21 120.9(3) ?
O2 C24 C23 115.9(3) ?
O2 C24 C25 123.8(3) ?
C23 C24 C25 120.3(3) ?
C24 C25 C26 119.5(3) ?
C25 C26 C21 121.1(3) ?
N4 C30 N3 120.2(3) ?
C32 C31 C36 117.3(3) ?
C32 C31 N3 123.7(3) ?
C36 C31 N3 119.0(3) ?
C31 C32 C33 121.3(3) ?
C34 C33 C32 120.0(3) ?
C35 C34 C33 119.3(3) ?
C35 C34 O3 116.3(3) ?
C33 C34 O3 124.5(4) ?
C36 C35 C34 120.7(3) ?
C35 C36 C31 121.4(3) ?
C42 C41 C46 118.0(3) ?
C42 C41 N4 123.2(3) ?
C46 C41 N4 118.8(3) ?
C43 C42 C41 121.6(3) ?
C44 C43 C42 119.6(3) ?
O4 C44 C45 115.6(3) ?
O4 C44 C43 124.8(3) ?
C45 C44 C43 119.5(3) ?
C44 C45 C46 120.7(3) ?
C45 C46 C41 120.6(3) ?
N5 C50 N6 120.8(3) ?
C52 C51 C56 118.4(3) ?
C52 C51 N5 121.9(3) ?
C56 C51 N5 119.7(3) ?
C51 C52 C53 121.6(3) ?
C54 C53 C52 119.1(3) ?
C55 C54 O5 115.9(3) ?
C55 C54 C53 119.9(3) ?
O5 C54 C53 124.2(3) ?
C56 C55 C54 120.6(3) ?
C55 C56 C51 120.4(3) ?
C66 C61 N6 127.5(9) ?
C66 C61 C62 116.2(16) ?
N6 C61 C62 116.2(13) ?
C63 C62 C61 123.7(19) ?
C62 C63 C64 116(2) ?
C65 C64 C63 122(2) ?
C65 C64 O6 115.7(14) ?
C63 C64 O6 123(2) ?
C64 C65 C66 119.1(15) ?
C61 C66 C65 122.7(10) ?
C67 O6 C64 119.6(11) ?
C62B C61B C66B 121(2) ?
C62B C61B N6 123(2) ?
C66B C61B N6 115.4(13) ?
C61B C62B C63B 115(3) ?
C64B C63B C62B 126(3) ?
O6B C64B C63B 115(3) ?
O6B C64B C65B 129(2) ?
C63B C64B C65B 116(3) ?
C64B C65B C66B 123(3) ?
C65B C66B C61B 119.3(17) ?
C64B O6B C67B 115.2(17) ?
C76 C71 N7 120.4(3) ?
C76 C71 C72 119.1(3) ?
N7 C71 C72 120.5(3) ?
N9 C72 C73 119.4(3) ?
N9 C72 C71 121.4(3) ?
C73 C72 C71 119.2(3) ?
C74 C73 C72 120.7(3) ?
C73 C74 C75 120.0(3) ?
C76 C75 C74 120.7(3) ?
C75 C76 C71 120.2(3) ?
C86 C81 C82 117.7(3) ?
C86 C81 N8 120.8(3) ?
C82 C81 N8 121.6(3) ?
C83 C82 C81 120.3(3) ?
C83 C82 N10 121.7(3) ?
C81 C82 N10 118.0(3) ?
C84 C83 C82 120.6(3) ?
C83 C84 C85 120.2(3) ?
C86 C85 C84 119.4(3) ?
C85 C86 C81 121.7(3) ?
C24 C23 C22 119.6(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Mo2 2.0931(3) y
Mo1 N5 2.149(2) y
Mo1 N7 2.154(2) y
Mo1 N3 2.155(2) y
Mo1 N1 2.171(2) y
Mo2 N2 2.144(2) y
Mo2 N4 2.152(2) y
Mo2 N8 2.159(2) y
Mo2 N6 2.160(2) y
N1 C10 1.328(4) ?
N1 C11 1.428(4) ?
N2 C10 1.325(4) ?
N2 C21 1.426(4) ?
N3 C30 1.327(4) ?
N3 C31 1.427(4) ?
N4 C30 1.324(4) ?
N4 C41 1.424(3) ?
N5 C50 1.322(4) ?
N5 C51 1.434(4) ?
N6 C50 1.323(4) ?
N6 C61 1.389(19) ?
N6 C61B 1.52(3) ?
N7 C1 1.340(4) ?
N7 C71 1.401(4) ?
N8 C1 1.347(4) ?
N8 C81 1.411(4) ?
N9 C2 1.302(4) ?
N9 C72 1.389(4) ?
N10 C2 1.365(4) ?
N10 C82 1.400(4) ?
O2 C24 1.373(4) ?
O2 C27 1.419(6) ?
O3 C34 1.381(4) ?
O3 C37 1.407(6) ?
O4 C44 1.369(4) ?
O4 C47 1.416(5) ?
O5 C54 1.381(4) ?
O5 C57 1.418(5) ?
C1 C2 1.453(4) ?
C11 C16 1.368(5) ?
C11 C12 1.383(4) ?
C12 C13 1.389(5) ?
C13 C14 1.368(7) ?
C14 C15 1.354(6) ?
C14 O1B 1.37(3) ?
C14 O1 1.412(16) ?
C15 C16 1.389(5) ?
O1 C17 1.37(3) ?
O1B C17B 1.35(4) ?
C21 C26 1.386(4) ?
C21 C22 1.387(4) ?
C22 C23 1.384(5) ?
C24 C23 1.381(5) ?
C24 C25 1.381(5) ?
C25 C26 1.384(4) ?
C31 C32 1.381(4) ?
C31 C36 1.398(4) ?
C32 C33 1.392(5) ?
C33 C34 1.378(5) ?
C34 C35 1.371(5) ?
C35 C36 1.369(5) ?
C41 C42 1.393(4) ?
C41 C46 1.397(4) ?
C42 C43 1.392(4) ?
C43 C44 1.386(5) ?
C44 C45 1.385(5) ?
C45 C46 1.391(4) ?
C51 C52 1.380(4) ?
C51 C56 1.388(4) ?
C52 C53 1.387(5) ?
C53 C54 1.381(5) ?
C54 C55 1.378(5) ?
C55 C56 1.377(4) ?
C61 C66 1.34(3) ?
C61 C62 1.41(2) ?
C62 C63 1.35(6) ?
C63 C64 1.41(5) ?
C64 C65 1.338(11) ?
C64 O6 1.418(17) ?
C65 C66 1.39(3) ?
O6 C67 1.394(15) ?
C61B C62B 1.34(3) ?
C61B C66B 1.44(5) ?
C62B C63B 1.46(9) ?
C63B C64B 1.35(8) ?
C64B O6B 1.34(2) ?
C64B C65B 1.359(17) ?
C65B C66B 1.37(4) ?
O6B C67B 1.45(2) ?
C71 C76 1.397(4) ?
C71 C72 1.404(4) ?
C72 C73 1.400(4) ?
C73 C74 1.370(5) ?
C74 C75 1.380(5) ?
C75 C76 1.376(4) ?
C81 C86 1.394(4) ?
C81 C82 1.398(4) ?
C82 C83 1.394(5) ?
C83 C84 1.364(5) ?
C84 C85 1.384(5) ?
C85 C86 1.384(5) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139141853
