#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:59:06 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179498 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/95/4339538.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_4339538
loop_
_publ_author_name
'Sanyal, Anasuya'
'Chatterjee, Sudipta'
'Castiñeiras, Alfonso'
'Sarkar, Biprajit'
'Singh, Priti'
'Fiedler, Jan'
'Zális, Stanislav'
'Kaim, Wolfgang'
'Goswami, Sreebrata'
_publ_section_title
;
 Singlet diradical complexes of chromium, molybdenum, and tungsten with
 azo anion radical ligands from M(CO)6 precursors.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8584
_journal_page_last               8593
_journal_paper_doi               10.1021/ic700584x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C56 H44 Mo2 N14 O'
_chemical_formula_weight         1120.93
_chemical_name_systematic
; 
 ? 
;
_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                 93.941(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.887(14)
_cell_length_b                   13.048(14)
_cell_length_c                   30.18(3)
_cell_measurement_reflns_used    908
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.495
_cell_measurement_theta_min      2.29
_cell_volume                     5063(9)
_computing_cell_refinement       'SAINT Software (Bruker, 1997)'
_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_molecular_graphics    'PLATON Spek, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART CCD-1000'
_diffrn_measurement_method       '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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            51338
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.9318
_exptl_absorpt_correction_T_min  0.8791
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.709
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         8891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1546
_refine_ls_R_factor_gt           0.0607
_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)+(0.0334P)²+35.4551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1743
_reflns_number_gt                4760
_reflns_number_total             8891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700584x-file002.cif
_cod_data_source_block           03acsg01
_cod_original_sg_symbol_H-M      'P2(1)/c (No. 14)'
_cod_database_code               4339538
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
Mo1 Mo 0.23524(5) 0.24330(5) 0.43945(2) 0.0387(2) Uani 1 1 d .
Mo2 Mo 0.23626(6) 0.38524(6) 0.33023(2) 0.0438(2) Uani 1 1 d .
O1 O 0.2261(4) 0.3019(4) 0.38141(17) 0.0423(13) Uani 1 1 d .
N11 N 0.0798(5) 0.1961(5) 0.4239(3) 0.0526(19) Uani 1 1 d .
N12 N 0.0884(6) 0.1329(6) 0.4961(3) 0.063(2) Uani 1 1 d .
N13 N 0.1828(6) 0.1739(5) 0.4955(2) 0.0514(19) Uani 1 1 d .
N31 N 0.2337(5) 0.3767(5) 0.4771(2) 0.0405(16) Uani 1 1 d .
N32 N 0.4082(5) 0.3872(5) 0.4661(2) 0.0465(17) Uani 1 1 d .
N33 N 0.3798(5) 0.2952(5) 0.4486(2) 0.0390(16) Uani 1 1 d .
N34 N 0.3209(5) 0.1177(5) 0.4302(2) 0.0439(17) Uani 1 1 d .
N51 N 0.2804(6) 0.2488(6) 0.2976(2) 0.0546(19) Uani 1 1 d .
N52 N 0.3146(7) 0.3543(7) 0.2393(3) 0.071(2) Uani 1 1 d .
N53 N 0.2828(6) 0.4253(6) 0.2679(3) 0.060(2) Uani 1 1 d .
N71 N 0.3694(6) 0.4658(6) 0.3510(2) 0.057(2) Uani 1 1 d .
N72 N 0.2578(7) 0.5683(6) 0.3893(3) 0.066(2) Uani 1 1 d .
N73 N 0.1934(6) 0.5077(5) 0.3641(2) 0.0515(19) Uani 1 1 d .
N74 N 0.0867(6) 0.4041(5) 0.3081(2) 0.0520(19) Uani 1 1 d .
C11 C 0.0220(8) 0.2091(8) 0.3845(4) 0.073(3) Uani 1 1 d .
H11 H 0.0494 0.2492 0.3627 0.087 Uiso 1 1 d R
C12 C -0.0728(9) 0.1667(9) 0.3759(4) 0.092(4) Uani 1 1 d .
H12 H -0.1084 0.1758 0.3483 0.110 Uiso 1 1 d R
C13 C -0.1170(9) 0.1088(10) 0.4091(5) 0.108(5) Uani 1 1 d .
H13 H -0.1820 0.0787 0.4036 0.129 Uiso 1 1 d R
C14 C -0.0642(9) 0.0973(9) 0.4488(5) 0.101(5) Uani 1 1 d .
H14 H -0.0928 0.0592 0.4710 0.121 Uiso 1 1 d R
C15 C 0.0352(7) 0.1435(7) 0.4569(4) 0.065(3) Uani 1 1 d .
C16 C 0.2363(8) 0.1718(7) 0.5387(3) 0.053(2) Uani 1 1 d .
C17 C 0.1845(9) 0.1581(8) 0.5772(3) 0.074(3) Uani 1 1 d .
H17 H 0.1125 0.1515 0.5753 0.089 Uiso 1 1 d R
C18 C 0.2383(13) 0.1545(9) 0.6182(4) 0.091(4) Uani 1 1 d .
H18 H 0.2025 0.1454 0.6437 0.109 Uiso 1 1 d R
C19 C 0.3439(13) 0.1641(9) 0.6217(4) 0.090(4) Uani 1 1 d .
H19 H 0.3803 0.1628 0.6493 0.108 Uiso 1 1 d R
C20 C 0.3953(10) 0.1756(8) 0.5843(3) 0.074(3) Uani 1 1 d .
H20 H 0.4674 0.1809 0.5864 0.088 Uiso 1 1 d R
C21 C 0.3416(9) 0.1795(7) 0.5430(3) 0.061(3) Uani 1 1 d .
H21 H 0.3782 0.1875 0.5177 0.073 Uiso 1 1 d R
C31 C 0.1484(7) 0.4186(7) 0.4951(3) 0.054(2) Uani 1 1 d .
H31 H 0.0858 0.3830 0.4930 0.065 Uiso 1 1 d R
C32 C 0.1531(8) 0.5098(8) 0.5158(3) 0.064(3) Uani 1 1 d .
H32 H 0.0934 0.5370 0.5269 0.076 Uiso 1 1 d R
C33 C 0.2463(8) 0.5642(8) 0.5210(3) 0.059(2) Uani 1 1 d .
H33 H 0.2492 0.6270 0.5356 0.071 Uiso 1 1 d R
C34 C 0.3319(8) 0.5246(7) 0.5045(3) 0.056(2) Uani 1 1 d .
H34 H 0.3949 0.5596 0.5077 0.067 Uiso 1 1 d R
C35 C 0.3254(6) 0.4294(6) 0.4821(3) 0.041(2) Uani 1 1 d .
C36 C 0.4558(6) 0.2377(6) 0.4301(2) 0.0396(19) Uani 1 1 d .
C37 C 0.5542(7) 0.2714(7) 0.4205(3) 0.053(2) Uani 1 1 d .
H37 H 0.5747 0.3386 0.4267 0.064 Uiso 1 1 d R
C38 C 0.6203(7) 0.2045(8) 0.4018(4) 0.069(3) Uani 1 1 d .
H38 H 0.6862 0.2261 0.3951 0.083 Uiso 1 1 d R
C39 C 0.5893(8) 0.1042(8) 0.3929(4) 0.076(3) Uani 1 1 d .
H39 H 0.6352 0.0592 0.3805 0.091 Uiso 1 1 d R
C40 C 0.4925(8) 0.0707(8) 0.4020(3) 0.063(3) Uani 1 1 d .
H40 H 0.4727 0.0034 0.3958 0.076 Uiso 1 1 d R
C41 C 0.4234(6) 0.1378(6) 0.4205(3) 0.044(2) Uani 1 1 d .
C42 C 0.2962(7) 0.0133(6) 0.4391(3) 0.045(2) Uani 1 1 d .
C43 C 0.2059(9) -0.0291(8) 0.4197(4) 0.090(4) Uani 1 1 d .
H43 H 0.1626 0.0095 0.4003 0.108 Uiso 1 1 d R
C44 C 0.1805(13) -0.1286(11) 0.4295(5) 0.142(7) Uani 1 1 d .
H44 H 0.1190 -0.1566 0.4169 0.171 Uiso 1 1 d R
C45 C 0.2441(12) -0.1866(9) 0.4572(4) 0.104(5) Uani 1 1 d .
H45 H 0.2292 -0.2555 0.4615 0.125 Uiso 1 1 d R
C46 C 0.3269(10) -0.1447(8) 0.4780(4) 0.083(4) Uani 1 1 d .
H46 H 0.3678 -0.1829 0.4985 0.099 Uiso 1 1 d R
C47 C 0.3534(8) -0.0441(7) 0.4695(3) 0.067(3) Uani 1 1 d .
H47 H 0.4111 -0.0152 0.4850 0.080 Uiso 1 1 d R
C51 C 0.2786(8) 0.1530(8) 0.3143(3) 0.064(3) Uani 1 1 d .
H51 H 0.2621 0.1454 0.3437 0.076 Uiso 1 1 d R
C52 C 0.2991(10) 0.0661(9) 0.2910(4) 0.094(4) Uani 1 1 d .
H52 H 0.2962 0.0013 0.3037 0.112 Uiso 1 1 d R
C53 C 0.3250(11) 0.0801(10) 0.2467(4) 0.102(4) Uani 1 1 d .
H53 H 0.3383 0.0230 0.2296 0.123 Uiso 1 1 d R
C54 C 0.3309(10) 0.1742(9) 0.2289(4) 0.091(4) Uani 1 1 d .
H54 H 0.3496 0.1829 0.1999 0.109 Uiso 1 1 d R
C55 C 0.3083(9) 0.2586(8) 0.2550(3) 0.067(3) Uani 1 1 d .
C56 C 0.3012(9) 0.5273(8) 0.2538(3) 0.065(3) Uani 1 1 d .
C57 C 0.3856(10) 0.5485(11) 0.2288(4) 0.099(4) Uani 1 1 d .
H57 H 0.4299 0.4970 0.2202 0.119 Uiso 1 1 d R
C58 C 0.4010(13) 0.6516(12) 0.2173(4) 0.115(5) Uani 1 1 d .
H58 H 0.4560 0.6681 0.2002 0.138 Uiso 1 1 d R
C59 C 0.3374(14) 0.7286(11) 0.2304(5) 0.124(6) Uani 1 1 d .
H59 H 0.3500 0.7961 0.2225 0.149 Uiso 1 1 d R
C60 C 0.2562(12) 0.7055(10) 0.2548(5) 0.111(5) Uani 1 1 d .
H60 H 0.2125 0.7573 0.2637 0.133 Uiso 1 1 d R
C61 C 0.2382(10) 0.6042(9) 0.2668(4) 0.086(4) Uani 1 1 d .
H61 H 0.1827 0.5889 0.2838 0.103 Uiso 1 1 d R
C71 C 0.4674(8) 0.4444(8) 0.3408(3) 0.068(3) Uani 1 1 d .
H71 H 0.4773 0.3925 0.3204 0.081 Uiso 1 1 d R
C72 C 0.5520(9) 0.4943(10) 0.3587(4) 0.087(4) Uani 1 1 d .
H72 H 0.6181 0.4789 0.3501 0.104 Uiso 1 1 d R
C73 C 0.5374(11) 0.5700(10) 0.3906(4) 0.092(4) Uani 1 1 d .
H73 H 0.5948 0.6020 0.4049 0.110 Uiso 1 1 d R
C74 C 0.4411(11) 0.5966(9) 0.4007(4) 0.085(4) Uani 1 1 d .
H74 H 0.4316 0.6496 0.4206 0.103 Uiso 1 1 d R
C75 C 0.3531(9) 0.5433(8) 0.3806(3) 0.064(3) Uani 1 1 d .
C76 C 0.0872(8) 0.5244(7) 0.3660(3) 0.055(2) Uani 1 1 d .
C77 C 0.0395(11) 0.5899(8) 0.3948(4) 0.078(3) Uani 1 1 d .
H77 H 0.0789 0.6272 0.4161 0.094 Uiso 1 1 d R
C78 C -0.0654(12) 0.5980(10) 0.3912(5) 0.095(4) Uani 1 1 d .
H78 H -0.0980 0.6426 0.4099 0.114 Uiso 1 1 d R
C79 C -0.1251(11) 0.5410(12) 0.3601(5) 0.104(4) Uani 1 1 d .
H79 H -0.1972 0.5473 0.3583 0.125 Uiso 1 1 d R
C80 C -0.0784(8) 0.4753(9) 0.3321(4) 0.076(3) Uani 1 1 d .
H80 H -0.1189 0.4362 0.3118 0.092 Uiso 1 1 d R
C81 C 0.0293(8) 0.4673(7) 0.3341(3) 0.057(2) Uani 1 1 d .
C82 C 0.0445(7) 0.3760(8) 0.2641(3) 0.055(2) Uani 1 1 d .
C83 C 0.0053(9) 0.4511(9) 0.2353(3) 0.082(4) Uani 1 1 d .
H83 H 0.0038 0.5194 0.2441 0.098 Uiso 1 1 d R
C84 C -0.0317(11) 0.4220(12) 0.1931(4) 0.111(5) Uani 1 1 d .
H84 H -0.0611 0.4708 0.1736 0.133 Uiso 1 1 d R
C85 C -0.0256(12) 0.3227(14) 0.1797(4) 0.118(5) Uani 1 1 d .
H85 H -0.0471 0.3043 0.1507 0.142 Uiso 1 1 d R
C86 C 0.0123(9) 0.2503(10) 0.2089(4) 0.089(4) Uani 1 1 d .
H86 H 0.0136 0.1819 0.2004 0.106 Uiso 1 1 d R
C87 C 0.0489(8) 0.2781(8) 0.2511(3) 0.069(3) Uani 1 1 d .
H87 H 0.0768 0.2286 0.2706 0.083 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 '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'
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'
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
O1 Mo1 N33 89.4(2) y
O1 Mo1 N34 101.5(3) y
N33 Mo1 N34 77.2(3) y
O1 Mo1 N13 157.2(3) y
N33 Mo1 N13 113.0(3) y
N34 Mo1 N13 88.3(3) y
O1 Mo1 N31 99.4(2) y
N33 Mo1 N31 71.5(3) y
N34 Mo1 N31 141.8(3) y
N13 Mo1 N31 84.5(3) y
O1 Mo1 N11 85.1(3) y
N33 Mo1 N11 174.5(3) y
N34 Mo1 N11 104.7(3) y
N13 Mo1 N11 72.4(3) y
N31 Mo1 N11 108.7(3) y
O1 Mo1 Mo2 6.75(15) ?
N33 Mo1 Mo2 83.98(18) ?
N34 Mo1 Mo2 104.12(19) ?
N13 Mo1 Mo2 161.1(2) ?
N31 Mo1 Mo2 93.86(18) ?
N11 Mo1 Mo2 90.5(2) ?
O1 Mo2 N73 90.3(3) y
O1 Mo2 N74 102.8(3) y
N73 Mo2 N74 77.3(3) y
O1 Mo2 N71 98.4(2) y
N73 Mo2 N71 72.0(3) y
N74 Mo2 N71 142.5(3) y
O1 Mo2 N53 156.8(3) y
N73 Mo2 N53 111.7(3) y
N74 Mo2 N53 89.9(3) y
N71 Mo2 N53 82.1(3) y
O1 Mo2 N51 86.2(3) y
N73 Mo2 N51 176.4(3) y
N74 Mo2 N51 103.2(3) y
N71 Mo2 N51 108.8(3) y
N53 Mo2 N51 71.9(3) y
O1 Mo2 Mo1 6.78(15) ?
N73 Mo2 Mo1 85.9(2) ?
N74 Mo2 Mo1 106.7(2) ?
N71 Mo2 Mo1 92.1(2) ?
N53 Mo2 Mo1 158.4(2) ?
N51 Mo2 Mo1 90.6(2) ?
Mo2 O1 Mo1 166.5(3) y
C11 N11 C15 117.6(8) ?
C11 N11 Mo1 127.4(6) ?
C15 N11 Mo1 115.0(6) ?
N13 N12 C15 111.2(8) ?
N12 N13 C16 111.2(8) ?
N12 N13 Mo1 122.5(6) ?
C16 N13 Mo1 126.0(6) ?
C35 N31 C31 117.7(7) ?
C35 N31 Mo1 116.2(5) ?
C31 N31 Mo1 126.0(6) ?
C35 N32 N33 108.0(7) ?
N32 N33 C36 117.3(7) ?
N32 N33 Mo1 125.8(5) ?
C36 N33 Mo1 116.3(5) ?
C41 N34 C42 116.4(7) ?
C41 N34 Mo1 114.4(5) ?
C42 N34 Mo1 128.4(6) ?
C51 N51 C55 116.9(9) ?
C51 N51 Mo2 126.1(6) ?
C55 N51 Mo2 116.9(7) ?
C55 N52 N53 112.7(8) ?
N52 N53 C56 112.8(8) ?
N52 N53 Mo2 121.6(6) ?
C56 N53 Mo2 124.8(6) ?
C71 N71 C75 119.1(9) ?
C71 N71 Mo2 126.5(7) ?
C75 N71 Mo2 114.2(7) ?
C75 N72 N73 106.8(8) ?
N72 N73 C76 117.1(8) ?
N72 N73 Mo2 125.4(6) ?
C76 N73 Mo2 117.0(6) ?
C81 N74 C82 119.3(8) ?
C81 N74 Mo2 114.9(6) ?
C82 N74 Mo2 124.4(6) ?
C12 C11 N11 123.2(10) ?
C12 C11 H11 118.4 ?
N11 C11 H11 118.4 ?
C11 C12 C13 119.2(11) ?
C11 C12 H12 120.4 ?
C13 C12 H12 120.4 ?
C14 C13 C12 119.3(11) ?
C14 C13 H13 120.3 ?
C12 C13 H13 120.3 ?
C13 C14 C15 120.1(11) ?
C13 C14 H14 120.0 ?
C15 C14 H14 120.0 ?
N12 C15 N11 118.8(8) ?
N12 C15 C14 120.8(10) ?
N11 C15 C14 120.4(10) ?
C21 C16 C17 117.6(10) ?
C21 C16 N13 120.0(8) ?
C17 C16 N13 122.4(10) ?
C18 C17 C16 121.0(12) ?
C18 C17 H17 119.5 ?
C16 C17 H17 119.5 ?
C19 C18 C17 120.2(12) ?
C19 C18 H18 119.9 ?
C17 C18 H18 119.9 ?
C20 C19 C18 119.3(12) ?
C20 C19 H19 120.3 ?
C18 C19 H19 120.4 ?
C19 C20 C21 120.7(12) ?
C19 C20 H20 119.7 ?
C21 C20 H20 119.6 ?
C16 C21 C20 121.1(10) ?
C16 C21 H21 119.4 ?
C20 C21 H21 119.4 ?
C32 C31 N31 121.7(9) ?
C32 C31 H31 119.2 ?
N31 C31 H31 119.2 ?
C31 C32 C33 120.9(9) ?
C31 C32 H32 119.5 ?
C33 C32 H32 119.5 ?
C34 C33 C32 119.0(9) ?
C34 C33 H33 120.5 ?
C32 C33 H33 120.5 ?
C33 C34 C35 119.4(9) ?
C33 C34 H34 120.3 ?
C35 C34 H34 120.3 ?
N32 C35 N31 117.6(7) ?
N32 C35 C34 121.2(8) ?
N31 C35 C34 121.2(8) ?
N33 C36 C37 126.4(8) ?
N33 C36 C41 112.4(7) ?
C37 C36 C41 121.1(8) ?
C38 C37 C36 119.1(9) ?
C38 C37 H37 120.5 ?
C36 C37 H37 120.5 ?
C37 C38 C39 120.2(9) ?
C37 C38 H38 119.9 ?
C39 C38 H38 119.9 ?
C40 C39 C38 121.1(10) ?
C40 C39 H39 119.5 ?
C38 C39 H39 119.5 ?
C39 C40 C41 119.8(9) ?
C39 C40 H40 120.1 ?
C41 C40 H40 120.1 ?
C40 C41 C36 118.8(8) ?
C40 C41 N34 127.2(8) ?
C36 C41 N34 114.0(7) ?
C47 C42 C43 117.8(9) ?
C47 C42 N34 122.3(8) ?
C43 C42 N34 119.7(8) ?
C44 C43 C42 119.6(10) ?
C44 C43 H43 120.2 ?
C42 C43 H43 120.2 ?
C45 C44 C43 121.0(12) ?
C45 C44 H44 119.5 ?
C43 C44 H44 119.5 ?
C46 C45 C44 119.6(11) ?
C46 C45 H45 120.1 ?
C44 C45 H45 120.2 ?
C45 C46 C47 120.5(10) ?
C45 C46 H46 119.8 ?
C47 C46 H46 119.7 ?
C42 C47 C46 121.1(10) ?
C42 C47 H47 119.4 ?
C46 C47 H47 119.4 ?
N51 C51 C52 124.5(10) ?
N51 C51 H51 117.8 ?
C52 C51 H51 117.7 ?
C51 C52 C53 116.4(11) ?
C51 C52 H52 121.8 ?
C53 C52 H52 121.8 ?
C54 C53 C52 121.4(12) ?
C54 C53 H53 119.4 ?
C52 C53 H53 119.3 ?
C53 C54 C55 118.4(11) ?
C53 C54 H54 120.9 ?
C55 C54 H54 120.8 ?
N52 C55 N51 116.6(9) ?
N52 C55 C54 121.1(10) ?
N51 C55 C54 122.4(10) ?
C61 C56 C57 120.7(11) ?
C61 C56 N53 119.2(10) ?
C57 C56 N53 120.0(11) ?
C56 C57 C58 116.9(13) ?
C56 C57 H57 121.6 ?
C58 C57 H57 121.5 ?
C59 C58 C57 122.2(13) ?
C59 C58 H58 118.9 ?
C57 C58 H58 118.9 ?
C60 C59 C58 119.5(13) ?
C60 C59 H59 120.3 ?
C58 C59 H59 120.2 ?
C59 C60 C61 120.0(14) ?
C59 C60 H60 120.0 ?
C61 C60 H60 120.0 ?
C56 C61 C60 120.7(12) ?
C56 C61 H61 119.7 ?
C60 C61 H61 119.7 ?
N71 C71 C72 123.6(12) ?
N71 C71 H71 118.3 ?
C72 C71 H71 118.2 ?
C71 C72 C73 118.1(12) ?
C71 C72 H72 121.0 ?
C73 C72 H72 120.9 ?
C74 C73 C72 120.5(12) ?
C74 C73 H73 119.7 ?
C72 C73 H73 119.7 ?
C73 C74 C75 119.7(12) ?
C73 C74 H74 120.2 ?
C75 C74 H74 120.1 ?
N72 C75 N71 120.0(9) ?
N72 C75 C74 121.2(11) ?
N71 C75 C74 118.8(11) ?
N73 C76 C81 111.8(8) ?
N73 C76 C77 126.8(10) ?
C81 C76 C77 121.4(10) ?
C78 C77 C76 118.7(12) ?
C78 C77 H77 120.7 ?
C76 C77 H77 120.6 ?
C77 C78 C79 121.1(13) ?
C77 C78 H78 119.4 ?
C79 C78 H78 119.5 ?
C80 C79 C78 120.4(13) ?
C80 C79 H79 119.8 ?
C78 C79 H79 119.8 ?
C79 C80 C81 119.9(12) ?
C79 C80 H80 120.0 ?
C81 C80 H80 120.1 ?
N74 C81 C80 126.1(10) ?
N74 C81 C76 115.3(9) ?
C80 C81 C76 118.5(10) ?
C87 C82 C83 120.8(9) ?
C87 C82 N74 119.3(8) ?
C83 C82 N74 119.7(9) ?
C82 C83 C84 118.2(11) ?
C82 C83 H83 120.9 ?
C84 C83 H83 120.9 ?
C85 C84 C83 120.9(12) ?
C85 C84 H84 119.5 ?
C83 C84 H84 119.6 ?
C86 C85 C84 119.6(12) ?
C86 C85 H85 120.1 ?
C84 C85 H85 120.3 ?
C85 C86 C87 120.2(12) ?
C85 C86 H86 120.0 ?
C87 C86 H86 119.8 ?
C82 C87 C86 120.3(10) ?
C82 C87 H87 119.9 ?
C86 C87 H87 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O1 1.908(5) y
Mo1 N33 1.983(7) y
Mo1 N34 2.006(7) y
Mo1 N13 2.072(8) y
Mo1 N31 2.080(7) y
Mo1 N11 2.117(7) y
Mo1 Mo2 3.782(3) y
Mo2 O1 1.901(5) y
Mo2 N73 1.995(8) y
Mo2 N74 2.011(7) y
Mo2 N71 2.072(8) y
Mo2 N53 2.081(8) y
Mo2 N51 2.131(8) y
N11 C11 1.368(11) ?
N11 C15 1.371(11) ?
N12 N13 1.330(9) ?
N12 C15 1.333(12) ?
N13 C16 1.433(11) ?
N31 C35 1.366(10) ?
N31 C31 1.373(10) ?
N32 C35 1.322(10) ?
N32 N33 1.351(9) ?
N33 C36 1.382(10) ?
N34 C41 1.397(10) ?
N34 C42 1.428(10) ?
N51 C51 1.349(11) ?
N51 C55 1.365(11) ?
N52 C55 1.339(12) ?
N52 N53 1.350(10) ?
N53 C56 1.421(12) ?
N71 C71 1.349(12) ?
N71 C75 1.375(12) ?
N72 C75 1.315(13) ?
N72 N73 1.345(10) ?
N73 C76 1.390(11) ?
N74 C81 1.387(11) ?
N74 C82 1.448(10) ?
C11 C12 1.350(13) ?
C11 H11 0.9300 ?
C12 C13 1.407(16) ?
C12 H12 0.9300 ?
C13 C14 1.346(16) ?
C13 H13 0.9300 ?
C14 C15 1.421(13) ?
C14 H14 0.9300 ?
C16 C21 1.358(13) ?
C16 C17 1.391(12) ?
C17 C18 1.377(15) ?
C17 H17 0.9300 ?
C18 C19 1.363(17) ?
C18 H18 0.9300 ?
C19 C20 1.355(15) ?
C19 H19 0.9300 ?
C20 C21 1.384(12) ?
C20 H20 0.9300 ?
C21 H21 0.9300 ?
C31 C32 1.343(12) ?
C31 H31 0.9300 ?
C32 C33 1.394(13) ?
C32 H32 0.9300 ?
C33 C34 1.345(12) ?
C33 H33 0.9300 ?
C34 C35 1.414(11) ?
C34 H34 0.9300 ?
C36 C37 1.392(11) ?
C36 C41 1.393(11) ?
C37 C38 1.369(12) ?
C37 H37 0.9300 ?
C38 C39 1.389(13) ?
C38 H38 0.9300 ?
C39 C40 1.369(13) ?
C39 H39 0.9300 ?
C40 C41 1.393(12) ?
C40 H40 0.9300 ?
C42 C47 1.363(11) ?
C42 C43 1.381(12) ?
C43 C44 1.375(15) ?
C43 H43 0.9300 ?
C44 C45 1.361(16) ?
C44 H44 0.9300 ?
C45 C46 1.319(15) ?
C45 H45 0.9300 ?
C46 C47 1.384(13) ?
C46 H46 0.9300 ?
C47 H47 0.9300 ?
C51 C52 1.370(14) ?
C51 H51 0.9300 ?
C52 C53 1.412(15) ?
C52 H52 0.9300 ?
C53 C54 1.346(15) ?
C53 H53 0.9300 ?
C54 C55 1.396(14) ?
C54 H54 0.9300 ?
C56 C61 1.366(14) ?
C56 C57 1.394(14) ?
C57 C58 1.406(17) ?
C57 H57 0.9300 ?
C58 C59 1.371(18) ?
C58 H58 0.9300 ?
C59 C60 1.356(17) ?
C59 H59 0.9300 ?
C60 C61 1.393(15) ?
C60 H60 0.9300 ?
C61 H61 0.9300 ?
C71 C72 1.349(14) ?
C71 H71 0.9300 ?
C72 C73 1.400(17) ?
C72 H72 0.9300 ?
C73 C74 1.344(16) ?
C73 H73 0.9300 ?
C74 C75 1.429(14) ?
C74 H74 0.9300 ?
C76 C81 1.392(13) ?
C76 C77 1.394(13) ?
C77 C78 1.353(16) ?
C77 H77 0.9300 ?
C78 C79 1.388(17) ?
C78 H78 0.9300 ?
C79 C80 1.372(16) ?
C79 H79 0.9300 ?
C80 C81 1.390(13) ?
C80 H80 0.9300 ?
C82 C87 1.339(13) ?
C82 C83 1.382(13) ?
C83 C84 1.383(14) ?
C83 H83 0.9300 ?
C84 C85 1.362(18) ?
C84 H84 0.9300 ?
C85 C86 1.359(17) ?
C85 H85 0.9300 ?
C86 C87 1.376(13) ?
C86 H86 0.9300 ?
C87 H87 0.9300 ?
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
N33 Mo1 Mo2 O1 143.3(14)
N34 Mo1 Mo2 O1 68.2(14)
N13 Mo1 Mo2 O1 -61.6(15)
N31 Mo1 Mo2 O1 -145.8(14)
N11 Mo1 Mo2 O1 -37.1(14)
O1 Mo1 Mo2 N73 130.3(14)
N33 Mo1 Mo2 N73 -86.4(3)
N34 Mo1 Mo2 N73 -161.5(3)
N13 Mo1 Mo2 N73 68.7(7)
N31 Mo1 Mo2 N73 -15.5(3)
N11 Mo1 Mo2 N73 93.2(3)
O1 Mo1 Mo2 N74 54.9(14)
N33 Mo1 Mo2 N74 -161.8(3)
N34 Mo1 Mo2 N74 123.1(3)
N13 Mo1 Mo2 N74 -6.7(7)
N31 Mo1 Mo2 N74 -90.9(3)
N11 Mo1 Mo2 N74 17.9(3)
O1 Mo1 Mo2 N71 -157.9(14)
N33 Mo1 Mo2 N71 -14.6(3)
N34 Mo1 Mo2 N71 -89.7(3)
N13 Mo1 Mo2 N71 140.5(7)
N31 Mo1 Mo2 N71 56.3(3)
N11 Mo1 Mo2 N71 165.0(3)
O1 Mo1 Mo2 N53 -84.3(15)
N33 Mo1 Mo2 N53 59.0(6)
N34 Mo1 Mo2 N53 -16.1(6)
N13 Mo1 Mo2 N53 -145.9(9)
N31 Mo1 Mo2 N53 129.9(6)
N11 Mo1 Mo2 N53 -121.3(6)
O1 Mo1 Mo2 N51 -49.1(14)
N33 Mo1 Mo2 N51 94.2(3)
N34 Mo1 Mo2 N51 19.1(3)
N13 Mo1 Mo2 N51 -110.7(7)
N31 Mo1 Mo2 N51 165.1(3)
N11 Mo1 Mo2 N51 -86.2(3)
N73 Mo2 O1 Mo1 -49.5(14)
N74 Mo2 O1 Mo1 -126.5(14)
N71 Mo2 O1 Mo1 22.3(14)
N53 Mo2 O1 Mo1 111.8(14)
N51 Mo2 O1 Mo1 130.8(14)
N33 Mo1 O1 Mo2 -36.5(14)
N34 Mo1 O1 Mo2 -113.2(14)
N13 Mo1 O1 Mo2 132.8(12)
N31 Mo1 O1 Mo2 34.6(14)
N11 Mo1 O1 Mo2 142.8(14)
O1 Mo1 N11 C11 3.3(8)
N33 Mo1 N11 C11 11(3)
N34 Mo1 N11 C11 -97.4(8)
N13 Mo1 N11 C11 179.2(9)
N31 Mo1 N11 C11 101.6(8)
Mo2 Mo1 N11 C11 7.3(8)
O1 Mo1 N11 C15 -179.3(7)
N33 Mo1 N11 C15 -172(3)
N34 Mo1 N11 C15 80.0(7)
N13 Mo1 N11 C15 -3.4(6)
N31 Mo1 N11 C15 -81.0(7)
Mo2 Mo1 N11 C15 -175.3(7)
C15 N12 N13 C16 174.2(8)
C15 N12 N13 Mo1 -0.3(11)
O1 Mo1 N13 N12 12.5(11)
N33 Mo1 N13 N12 -179.2(6)
N34 Mo1 N13 N12 -103.9(7)
N31 Mo1 N13 N12 113.7(7)
N11 Mo1 N13 N12 2.1(6)
Mo2 Mo1 N13 N12 27.9(11)
O1 Mo1 N13 C16 -161.2(6)
N33 Mo1 N13 C16 7.2(8)
N34 Mo1 N13 C16 82.4(7)
N31 Mo1 N13 C16 -60.0(7)
N11 Mo1 N13 C16 -171.6(7)
Mo2 Mo1 N13 C16 -145.7(5)
O1 Mo1 N31 C35 -78.6(6)
N33 Mo1 N31 C35 7.6(5)
N34 Mo1 N31 C35 44.0(7)
N13 Mo1 N31 C35 124.1(6)
N11 Mo1 N31 C35 -166.6(5)
Mo2 Mo1 N31 C35 -74.8(5)
O1 Mo1 N31 C31 97.7(6)
N33 Mo1 N31 C31 -176.2(7)
N34 Mo1 N31 C31 -139.7(6)
N13 Mo1 N31 C31 -59.6(7)
N11 Mo1 N31 C31 9.7(7)
Mo2 Mo1 N31 C31 101.5(6)
C35 N32 N33 C36 -179.7(7)
C35 N32 N33 Mo1 9.5(9)
O1 Mo1 N33 N32 90.4(6)
N34 Mo1 N33 N32 -167.7(6)
N13 Mo1 N33 N32 -85.2(6)
N31 Mo1 N33 N32 -9.8(6)
N11 Mo1 N33 N32 83(3)
Mo2 Mo1 N33 N32 86.3(6)
O1 Mo1 N33 C36 -80.5(5)
N34 Mo1 N33 C36 21.5(5)
N13 Mo1 N33 C36 104.0(6)
N31 Mo1 N33 C36 179.3(6)
N11 Mo1 N33 C36 -88(3)
Mo2 Mo1 N33 C36 -84.5(5)
O1 Mo1 N34 C41 66.9(6)
N33 Mo1 N34 C41 -19.8(5)
N13 Mo1 N34 C41 -133.9(6)
N31 Mo1 N34 C41 -55.1(7)
N11 Mo1 N34 C41 154.8(5)
Mo2 Mo1 N34 C41 60.5(5)
O1 Mo1 N34 C42 -124.0(6)
N33 Mo1 N34 C42 149.3(7)
N13 Mo1 N34 C42 35.2(7)
N31 Mo1 N34 C42 114.0(7)
N11 Mo1 N34 C42 -36.1(7)
Mo2 Mo1 N34 C42 -130.4(6)
O1 Mo2 N51 C51 7.7(8)
N73 Mo2 N51 C51 3(5)
N74 Mo2 N51 C51 -94.5(8)
N71 Mo2 N51 C51 105.3(8)
N53 Mo2 N51 C51 180.0(8)
Mo1 Mo2 N51 C51 12.9(8)
O1 Mo2 N51 C55 -175.7(7)
N73 Mo2 N51 C55 180(100)
N74 Mo2 N51 C55 82.1(7)
N71 Mo2 N51 C55 -78.1(7)
N53 Mo2 N51 C55 -3.4(7)
Mo1 Mo2 N51 C55 -170.5(7)
C55 N52 N53 C56 172.8(9)
C55 N52 N53 Mo2 2.6(12)
O1 Mo2 N53 N52 20.4(12)
N73 Mo2 N53 N52 -179.8(7)
N74 Mo2 N53 N52 -103.5(7)
N71 Mo2 N53 N52 113.2(8)
N51 Mo2 N53 N52 0.4(7)
Mo1 Mo2 N53 N52 37.7(11)
O1 Mo2 N53 C56 -148.7(7)
N73 Mo2 N53 C56 11.2(9)
N74 Mo2 N53 C56 87.4(8)
N71 Mo2 N53 C56 -55.8(8)
N51 Mo2 N53 C56 -168.6(8)
Mo1 Mo2 N53 C56 -131.3(7)
O1 Mo2 N71 C71 97.1(7)
N73 Mo2 N71 C71 -175.4(8)
N74 Mo2 N71 C71 -138.9(7)
N53 Mo2 N71 C71 -59.5(7)
N51 Mo2 N71 C71 8.2(8)
Mo1 Mo2 N71 C71 99.6(7)
O1 Mo2 N71 C75 -77.9(6)
N73 Mo2 N71 C75 9.6(6)
N74 Mo2 N71 C75 46.2(8)
N53 Mo2 N71 C75 125.6(7)
N51 Mo2 N71 C75 -166.7(6)
Mo1 Mo2 N71 C75 -75.3(6)
C75 N72 N73 C76 -176.6(8)
C75 N72 N73 Mo2 11.5(10)
O1 Mo2 N73 N72 86.4(7)
N74 Mo2 N73 N72 -170.6(7)
N71 Mo2 N73 N72 -12.4(6)
N53 Mo2 N73 N72 -85.8(7)
N51 Mo2 N73 N72 91(5)
Mo1 Mo2 N73 N72 81.2(6)
O1 Mo2 N73 C76 -85.6(6)
N74 Mo2 N73 C76 17.5(6)
N71 Mo2 N73 C76 175.7(6)
N53 Mo2 N73 C76 102.2(6)
N51 Mo2 N73 C76 -81(5)
Mo1 Mo2 N73 C76 -90.8(6)
O1 Mo2 N74 C81 71.4(6)
N73 Mo2 N74 C81 -15.9(6)
N71 Mo2 N74 C81 -51.4(8)
N53 Mo2 N74 C81 -128.2(6)
N51 Mo2 N74 C81 160.5(6)
Mo1 Mo2 N74 C81 65.7(6)
O1 Mo2 N74 C82 -122.6(7)
N73 Mo2 N74 C82 150.0(7)
N71 Mo2 N74 C82 114.6(7)
N53 Mo2 N74 C82 37.8(7)
N51 Mo2 N74 C82 -33.6(7)
Mo1 Mo2 N74 C82 -128.3(6)
C15 N11 C11 C12 -4.8(16)
Mo1 N11 C11 C12 172.5(9)
N11 C11 C12 C13 2.1(19)
C11 C12 C13 C14 0(2)
C12 C13 C14 C15 0(2)
N13 N12 C15 N11 -2.9(13)
N13 N12 C15 C14 174.4(10)
C11 N11 C15 N12 -177.6(9)
Mo1 N11 C15 N12 4.7(12)
C11 N11 C15 C14 5.1(14)
Mo1 N11 C15 C14 -172.6(8)
C13 C14 C15 N12 179.9(12)
C13 C14 C15 N11 -2.8(18)
N12 N13 C16 C21 159.5(8)
Mo1 N13 C16 C21 -26.2(12)
N12 N13 C16 C17 -18.0(12)
Mo1 N13 C16 C17 156.3(7)
C21 C16 C17 C18 1.2(15)
N13 C16 C17 C18 178.8(9)
C16 C17 C18 C19 -0.1(18)
C17 C18 C19 C20 -1.0(19)
C18 C19 C20 C21 1.1(17)
C17 C16 C21 C20 -1.1(14)
N13 C16 C21 C20 -178.7(8)
C19 C20 C21 C16 0.0(16)
C35 N31 C31 C32 2.0(12)
Mo1 N31 C31 C32 -174.2(7)
N31 C31 C32 C33 -1.9(14)
C31 C32 C33 C34 0.7(15)
C32 C33 C34 C35 0.4(14)
N33 N32 C35 N31 -1.6(10)
N33 N32 C35 C34 177.0(7)
C31 N31 C35 N32 177.7(7)
Mo1 N31 C35 N32 -5.7(9)
C31 N31 C35 C34 -0.9(11)
Mo1 N31 C35 C34 175.7(6)
C33 C34 C35 N32 -178.9(8)
C33 C34 C35 N31 -0.3(13)
N32 N33 C36 C37 -12.0(11)
Mo1 N33 C36 C37 159.6(7)
N32 N33 C36 C41 169.2(7)
Mo1 N33 C36 C41 -19.2(8)
N33 C36 C37 C38 -179.6(8)
C41 C36 C37 C38 -0.9(13)
C36 C37 C38 C39 -0.2(15)
C37 C38 C39 C40 0.7(17)
C38 C39 C40 C41 0.0(17)
C39 C40 C41 C36 -1.1(14)
C39 C40 C41 N34 177.2(9)
N33 C36 C41 C40 -179.6(7)
C37 C36 C41 C40 1.5(12)
N33 C36 C41 N34 1.9(10)
C37 C36 C41 N34 -177.0(7)
C42 N34 C41 C40 26.9(12)
Mo1 N34 C41 C40 -162.7(8)
C42 N34 C41 C36 -154.8(7)
Mo1 N34 C41 C36 15.7(9)
C41 N34 C42 C47 51.9(12)
Mo1 N34 C42 C47 -117.0(9)
C41 N34 C42 C43 -134.8(10)
Mo1 N34 C42 C43 56.3(12)
C47 C42 C43 C44 -4.2(19)
N34 C42 C43 C44 -177.8(12)
C42 C43 C44 C45 -1(2)
C43 C44 C45 C46 6(3)
C44 C45 C46 C47 -4(2)
C43 C42 C47 C46 5.5(16)
N34 C42 C47 C46 179.0(10)
C45 C46 C47 C42 -1.3(19)
C55 N51 C51 C52 -2.4(16)
Mo2 N51 C51 C52 174.2(9)
N51 C51 C52 C53 0.8(19)
C51 C52 C53 C54 1(2)
C52 C53 C54 C55 -1(2)
N53 N52 C55 N51 -5.5(14)
N53 N52 C55 C54 175.5(10)
C51 N51 C55 N52 -177.0(9)
Mo2 N51 C55 N52 6.1(12)
C51 N51 C55 C54 2.0(15)
Mo2 N51 C55 C54 -174.9(9)
C53 C54 C55 N52 178.8(12)
C53 C54 C55 N51 -0.2(19)
N52 N53 C56 C61 152.4(10)
Mo2 N53 C56 C61 -37.7(13)
N52 N53 C56 C57 -30.7(13)
Mo2 N53 C56 C57 139.2(9)
C61 C56 C57 C58 -1.1(18)
N53 C56 C57 C58 -177.9(11)
C56 C57 C58 C59 1(2)
C57 C58 C59 C60 -1(3)
C58 C59 C60 C61 1(3)
C57 C56 C61 C60 0.9(18)
N53 C56 C61 C60 177.8(11)
C59 C60 C61 C56 -1(2)
C75 N71 C71 C72 0.9(14)
Mo2 N71 C71 C72 -173.8(8)
N71 C71 C72 C73 2.2(16)
C71 C72 C73 C74 -4.5(18)
C72 C73 C74 C75 3.5(18)
N73 N72 C75 N71 -1.4(12)
N73 N72 C75 C74 177.4(9)
C71 N71 C75 N72 176.9(9)
Mo2 N71 C75 N72 -7.8(11)
C71 N71 C75 C74 -1.9(13)
Mo2 N71 C75 C74 173.4(7)
C73 C74 C75 N72 -179.1(11)
C73 C74 C75 N71 -0.3(16)
N72 N73 C76 C81 171.6(7)
Mo2 N73 C76 C81 -15.7(9)
N72 N73 C76 C77 -7.5(13)
Mo2 N73 C76 C77 165.1(8)
N73 C76 C77 C78 178.6(10)
C81 C76 C77 C78 -0.5(15)
C76 C77 C78 C79 1.3(18)
C77 C78 C79 C80 0(2)
C78 C79 C80 C81 -1.5(19)
C82 N74 C81 C80 28.3(13)
Mo2 N74 C81 C80 -165.0(8)
C82 N74 C81 C76 -154.2(8)
Mo2 N74 C81 C76 12.6(10)
C79 C80 C81 N74 179.7(10)
C79 C80 C81 C76 2.2(15)
N73 C76 C81 N74 1.8(11)
C77 C76 C81 N74 -179.0(8)
N73 C76 C81 C80 179.5(8)
C77 C76 C81 C80 -1.3(14)
C81 N74 C82 C87 -134.1(10)
Mo2 N74 C82 C87 60.5(12)
C81 N74 C82 C83 49.3(13)
Mo2 N74 C82 C83 -116.1(9)
C87 C82 C83 C84 1.7(18)
N74 C82 C83 C84 178.2(11)
C82 C83 C84 C85 -3(2)
C83 C84 C85 C86 3(3)
C84 C85 C86 C87 -3(2)
C83 C82 C87 C86 -1.3(17)
N74 C82 C87 C86 -177.9(10)
C85 C86 C87 C82 2.0(19)
