#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:07:30 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179277 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/97/4319768.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_4319768
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Peng Lei'
'Carlos A. Murillo'
'Xiaoping Wang'
_publ_section_title
;
 Di- and Trinuclear Complexes with the Mono- and Dianion of
 2,6-Bis(phenylamino)pyridine: High-Field Displacement of Chemical Shifts
 Due to the Magnetic Anisotropy of Quadruple Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2778
_journal_page_last               2784
_journal_paper_doi               10.1021/ic001376g
_journal_volume                  40
_journal_year                    2001
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C68 H56 Mo2 N12, C7 H8'
_chemical_formula_structural     Mo2(C17H14N3)4.C7H8
_chemical_formula_sum            'C75 H64 Mo2 N12'
_chemical_formula_weight         1325.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 106.149(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.601(2)
_cell_length_b                   32.432(2)
_cell_length_c                   18.809(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.05
_cell_volume                     6211.6(18)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'XP (Siemens, 1993)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24817
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         2.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.363
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.135
_refine_ls_goodness_of_fit_obs   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         8348
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.164
_refine_ls_restrained_S_obs      1.103
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_obs          0.0485
_refine_ls_shift/esd_max         -0.056
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0580P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1384
_refine_ls_wR_factor_obs         0.1202
_reflns_number_observed          7154
_reflns_number_total             8377
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic001376g_2.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+15.0000P] 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^)+(0.0580P)^2^+15.0000P] 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               4319768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.68256(4) 0.188239(11) 0.20652(2) 0.02701(14) Uani 1 d . .
Mo2 Mo 0.75652(4) 0.129204(11) 0.20138(2) 0.02659(14) Uani 1 d . .
N1 N 0.8720(4) 0.20894(11) 0.2757(2) 0.0305(9) Uani 1 d . .
N2 N 0.9523(4) 0.14409(12) 0.2651(2) 0.0312(9) Uani 1 d . .
N3 N 1.0134(4) 0.07681(13) 0.2496(3) 0.0402(11) Uani 1 d . .
H6N H 0.9527(65) 0.0692(20) 0.2657(38) 0.067(22) Uiso 1 d . .
N4 N 0.7107(4) 0.11138(11) 0.3011(2) 0.0302(9) Uani 1 d . .
N5 N 0.6218(4) 0.17572(12) 0.3036(2) 0.0305(9) Uani 1 d . .
N6 N 0.5301(5) 0.24038(14) 0.2917(3) 0.0403(12) Uani 1 d . .
H7N H 0.4891(53) 0.2353(17) 0.2542(34) 0.035(19) Uiso 1 d . .
N7 N 0.4887(4) 0.16944(11) 0.1395(2) 0.0301(9) Uani 1 d . .
N8 N 0.5746(4) 0.10469(11) 0.1352(2) 0.0293(9) Uani 1 d . .
N9 N 0.6885(5) 0.04399(12) 0.1362(3) 0.0417(12) Uani 1 d . .
H8N H 0.7447(50) 0.0532(15) 0.1194(29) 0.031(14) Uiso 1 d . .
N10 N 0.8032(4) 0.14331(11) 0.0997(2) 0.0294(9) Uani 1 d . .
N11 N 0.7339(4) 0.20957(11) 0.1101(2) 0.0281(9) Uani 1 d . .
N12 N 0.6748(5) 0.27553(13) 0.1338(3) 0.0404(12) Uani 1 d . .
H9N H 0.7108(51) 0.2762(16) 0.1747(32) 0.029(18) Uiso 1 d . .
C1 C 0.9551(6) 0.2788(2) 0.2708(4) 0.054(2) Uani 1 d . .
H1 H 0.9739(6) 0.2725(2) 0.2261(4) 0.064 Uiso 1 calc R .
C2 C 0.9863(7) 0.3177(2) 0.3028(4) 0.069(2) Uani 1 d . .
H2 H 1.0269(7) 0.3374(2) 0.2799(4) 0.083 Uiso 1 calc R .
C3 C 0.9579(6) 0.3271(2) 0.3673(4) 0.061(2) Uani 1 d . .
H3 H 0.9802(6) 0.3531(2) 0.3893(4) 0.073 Uiso 1 calc R .
C4 C 0.8978(6) 0.2990(2) 0.3995(4) 0.056(2) Uani 1 d . .
H4 H 0.8756(6) 0.3061(2) 0.4430(4) 0.067 Uiso 1 calc R .
C5 C 0.8679(5) 0.2599(2) 0.3701(3) 0.0451(14) Uani 1 d . .
H5 H 0.8284(5) 0.2405(2) 0.3942(3) 0.054 Uiso 1 calc R .
C6 C 0.8967(5) 0.24959(14) 0.3047(3) 0.0357(12) Uani 1 d . .
C7 C 0.9747(5) 0.18328(14) 0.2920(3) 0.0325(11) Uani 1 d . .
C8 C 1.1036(5) 0.1941(2) 0.3345(3) 0.0470(15) Uani 1 d . .
H8 H 1.1208(5) 0.2208(2) 0.3544(3) 0.056 Uiso 1 calc R .
C9 C 1.2015(5) 0.1660(2) 0.3462(4) 0.059(2) Uani 1 d . .
H9 H 1.2866(5) 0.1735(2) 0.3739(4) 0.071 Uiso 1 calc R .
C10 C 1.1785(5) 0.1261(2) 0.3181(4) 0.0487(15) Uani 1 d . .
H10 H 1.2469(5) 0.1067(2) 0.3256(4) 0.058 Uiso 1 calc R .
C11 C 1.0532(5) 0.1163(2) 0.2791(3) 0.0375(12) Uani 1 d . .
C12 C 1.1033(5) 0.0445(2) 0.2479(3) 0.0427(13) Uani 1 d . .
C13 C 1.0817(6) 0.0053(2) 0.2701(4) 0.052(2) Uani 1 d . .
H13 H 1.0101(6) 0.0003(2) 0.2892(4) 0.063 Uiso 1 calc R .
C14 C 1.1651(7) -0.0266(2) 0.2645(4) 0.071(2) Uani 1 d . .
H14 H 1.1500(7) -0.0532(2) 0.2801(4) 0.085 Uiso 1 calc R .
C15 C 1.2681(7) -0.0198(2) 0.2367(4) 0.073(2) Uani 1 d . .
H15 H 1.3245(7) -0.0415(2) 0.2330(4) 0.088 Uiso 1 calc R .
C16 C 1.2892(6) 0.0187(2) 0.2141(4) 0.066(2) Uani 1 d . .
H16 H 1.3609(6) 0.0234(2) 0.1949(4) 0.079 Uiso 1 calc R .
C17 C 1.2079(6) 0.0511(2) 0.2187(4) 0.054(2) Uani 1 d . .
H17 H 1.2233(6) 0.0775(2) 0.2021(4) 0.065 Uiso 1 calc R .
C18 C 0.3963(6) 0.3012(2) 0.2691(4) 0.058(2) Uani 1 d . .
H18 H 0.3504(6) 0.2903(2) 0.2227(4) 0.070 Uiso 1 calc R .
C19 C 0.3657(7) 0.3402(2) 0.2904(5) 0.072(2) Uani 1 d . .
H19 H 0.2988(7) 0.3555(2) 0.2579(5) 0.086 Uiso 1 calc R .
C20 C 0.4302(7) 0.3567(2) 0.3573(4) 0.060(2) Uani 1 d . .
H20 H 0.4078(7) 0.3828(2) 0.3714(4) 0.073 Uiso 1 calc R .
C21 C 0.5276(6) 0.3342(2) 0.4028(4) 0.055(2) Uani 1 d . .
H21 H 0.5738(6) 0.3454(2) 0.4489(4) 0.066 Uiso 1 calc R .
C22 C 0.5609(6) 0.2956(2) 0.3836(4) 0.0486(15) Uani 1 d . .
H22 H 0.6290(6) 0.2808(2) 0.4164(4) 0.058 Uiso 1 calc R .
C23 C 0.4946(5) 0.2786(2) 0.3165(3) 0.0383(13) Uani 1 d . .
C24 C 0.5636(5) 0.20492(14) 0.3357(3) 0.0336(12) Uani 1 d . .
C25 C 0.5398(5) 0.1994(2) 0.4029(3) 0.0411(13) Uani 1 d . .
H25 H 0.5030(5) 0.2206(2) 0.4249(3) 0.049 Uiso 1 calc R .
C26 C 0.5720(5) 0.1615(2) 0.4377(3) 0.0454(14) Uani 1 d . .
H26 H 0.5570(5) 0.1572(2) 0.4840(3) 0.054 Uiso 1 calc R .
C27 C 0.6249(5) 0.1305(2) 0.4062(3) 0.0387(13) Uani 1 d . .
H27 H 0.6428(5) 0.1047(2) 0.4296(3) 0.046 Uiso 1 calc R .
C28 C 0.6525(4) 0.13785(14) 0.3373(3) 0.0314(11) Uani 1 d . .
C29 C 0.7436(5) 0.07174(15) 0.3345(3) 0.0369(12) Uani 1 d . .
C30 C 0.6526(9) 0.0404(2) 0.3214(5) 0.090(3) Uani 1 d . .
H30 H 0.5667(9) 0.0453(2) 0.2919(5) 0.108 Uiso 1 calc R .
C31 C 0.6868(13) 0.0013(2) 0.3514(5) 0.124(4) Uani 1 d . .
H31 H 0.6245(13) -0.0200(2) 0.3417(5) 0.148 Uiso 1 calc R .
C32 C 0.8113(13) -0.0057(2) 0.3948(6) 0.107(4) Uani 1 d . .
H32 H 0.8348(13) -0.0321(2) 0.4146(6) 0.129 Uiso 1 calc R .
C33 C 0.9011(9) 0.0250(3) 0.4097(4) 0.083(3) Uani 1 d . .
H33 H 0.9863(9) 0.0199(3) 0.4402(4) 0.100 Uiso 1 calc R .
C34 C 0.8679(6) 0.0639(2) 0.3801(3) 0.055(2) Uani 1 d . .
H34 H 0.9305(6) 0.0852(2) 0.3911(3) 0.066 Uiso 1 calc R .
C35 C 0.3672(5) 0.2307(2) 0.0869(3) 0.0423(13) Uani 1 d . .
H35 H 0.4365(5) 0.2383(2) 0.0675(3) 0.051 Uiso 1 calc R .
C36 C 0.2568(6) 0.2556(2) 0.0749(4) 0.056(2) Uani 1 d . .
H36 H 0.2524(6) 0.2800(2) 0.0472(4) 0.067 Uiso 1 calc R .
C37 C 0.1545(6) 0.2454(2) 0.1024(4) 0.060(2) Uani 1 d . .
H37 H 0.0787(6) 0.2619(2) 0.0922(4) 0.072 Uiso 1 calc R .
C38 C 0.1641(6) 0.2103(2) 0.1457(4) 0.060(2) Uani 1 d . .
H38 H 0.0959(6) 0.2034(2) 0.1665(4) 0.072 Uiso 1 calc R .
C39 C 0.2739(5) 0.1856(2) 0.1582(4) 0.0487(15) Uani 1 d . .
H39 H 0.2803(5) 0.1621(2) 0.1882(4) 0.058 Uiso 1 calc R .
C40 C 0.3754(5) 0.19477(14) 0.1273(3) 0.0322(11) Uani 1 d . .
C41 C 0.4682(5) 0.13005(14) 0.1145(3) 0.0316(11) Uani 1 d . .
C42 C 0.3493(5) 0.1141(2) 0.0678(3) 0.0470(14) Uani 1 d . .
H42 H 0.2743(5) 0.1309(2) 0.0526(3) 0.056 Uiso 1 calc R .
C43 C 0.3451(5) 0.0739(2) 0.0451(4) 0.054(2) Uani 1 d . .
H43 H 0.2663(5) 0.0633(2) 0.0141(4) 0.064 Uiso 1 calc R .
C44 C 0.4535(5) 0.0484(2) 0.0664(4) 0.049(2) Uani 1 d . .
H44 H 0.4495(5) 0.0207(2) 0.0511(4) 0.059 Uiso 1 calc R .
C45 C 0.5675(5) 0.06506(14) 0.1109(3) 0.0364(12) Uani 1 d . .
C46 C 0.7032(5) 0.00077(14) 0.1417(3) 0.0401(13) Uani 1 d . .
C47 C 0.6172(6) -0.0243(2) 0.1655(4) 0.058(2) Uani 1 d . .
H47 H 0.5423(6) -0.0130(2) 0.1755(4) 0.069 Uiso 1 calc R .
C48 C 0.6418(7) -0.0658(2) 0.1745(5) 0.072(2) Uani 1 d . .
H48 H 0.5817(7) -0.0829(2) 0.1891(5) 0.086 Uiso 1 calc R .
C49 C 0.7523(7) -0.0828(2) 0.1626(4) 0.065(2) Uani 1 d . .
H49 H 0.7687(7) -0.1112(2) 0.1694(4) 0.078 Uiso 1 calc R .
C50 C 0.8379(6) -0.0581(2) 0.1408(4) 0.055(2) Uani 1 d . .
H50 H 0.9152(6) -0.0693(2) 0.1337(4) 0.066 Uiso 1 calc R .
C51 C 0.8126(5) -0.0168(2) 0.1290(3) 0.0448(14) Uani 1 d . .
H51 H 0.8710(5) -0.0002(2) 0.1120(3) 0.054 Uiso 1 calc R .
C52 C 0.9537(5) 0.0947(2) 0.0666(3) 0.0412(13) Uani 1 d . .
H52 H 1.0230(5) 0.1051(2) 0.1051(3) 0.049 Uiso 1 calc R .
C53 C 0.9767(7) 0.0623(2) 0.0234(4) 0.053(2) Uani 1 d . .
H53 H 1.0611(7) 0.0508(2) 0.0332(4) 0.064 Uiso 1 calc R .
C54 C 0.8771(7) 0.0471(2) -0.0330(4) 0.055(2) Uani 1 d . .
H54 H 0.8934(7) 0.0254(2) -0.0623(4) 0.067 Uiso 1 calc R .
C55 C 0.7536(6) 0.0635(2) -0.0472(3) 0.0495(15) Uani 1 d . .
H55 H 0.6852(6) 0.0530(2) -0.0862(3) 0.059 Uiso 1 calc R .
C56 C 0.7293(5) 0.0955(2) -0.0041(3) 0.0408(13) Uani 1 d . .
H56 H 0.6441(5) 0.1065(2) -0.0137(3) 0.049 Uiso 1 calc R .
C57 C 0.8298(5) 0.11165(14) 0.0532(3) 0.0320(11) Uani 1 d . .
C58 C 0.7811(4) 0.18122(14) 0.0696(3) 0.0312(11) Uani 1 d . .
C59 C 0.8031(5) 0.19303(15) 0.0020(3) 0.0381(13) Uani 1 d . .
H59 H 0.8303(5) 0.17332(15) -0.0273(3) 0.046 Uiso 1 calc R .
C60 C 0.7853(5) 0.2329(2) -0.0209(3) 0.0433(14) Uani 1 d . .
H60 H 0.8003(5) 0.2406(2) -0.0660(3) 0.052 Uiso 1 calc R .
C61 C 0.7445(5) 0.2625(2) 0.0224(3) 0.0427(13) Uani 1 d . .
H61 H 0.7350(5) 0.2903(2) 0.0080(3) 0.051 Uiso 1 calc R .
C62 C 0.7192(5) 0.24960(14) 0.0858(3) 0.0341(12) Uani 1 d . .
C63 C 0.6085(5) 0.31316(15) 0.1130(4) 0.0439(14) Uani 1 d . .
C64 C 0.5252(6) 0.3199(2) 0.0439(4) 0.056(2) Uani 1 d . .
H64 H 0.5140(6) 0.2996(2) 0.0070(4) 0.067 Uiso 1 calc R .
C65 C 0.4575(6) 0.3569(2) 0.0288(5) 0.074(2) Uani 1 d . .
H65 H 0.3993(6) 0.3612(2) -0.0183(5) 0.089 Uiso 1 calc R .
C66 C 0.4735(8) 0.3873(2) 0.0812(6) 0.089(3) Uani 1 d . .
H66 H 0.4284(8) 0.4124(2) 0.0696(6) 0.107 Uiso 1 calc R .
C67 C 0.5547(8) 0.3807(2) 0.1496(5) 0.081(2) Uani 1 d . .
H67 H 0.5652(8) 0.4014(2) 0.1859(5) 0.097 Uiso 1 calc R .
C68 C 0.6231(7) 0.3435(2) 0.1670(4) 0.061(2) Uani 1 d . .
H68 H 0.6787(7) 0.3391(2) 0.2148(4) 0.073 Uiso 1 calc R .
C201 C 0.4216(10) 0.0780(3) 0.5288(8) 0.098(6) Uiso 0.54(2) d PGD 1
C202 C 0.3515(8) 0.1091(3) 0.5518(8) 0.068(5) Uiso 0.54(2) d PGD 1
C203 C 0.4171(10) 0.1380(3) 0.6036(7) 0.078(5) Uiso 0.54(2) d PG 1
C204 C 0.5527(10) 0.1358(4) 0.6323(6) 0.084(5) Uiso 0.54(2) d PG 1
C205 C 0.6228(9) 0.1048(4) 0.6092(7) 0.084(5) Uiso 0.54(2) d PG 1
C206 C 0.5573(10) 0.0759(3) 0.5575(8) 0.059(4) Uiso 0.54(2) d PGD 1
C207 C 0.3508(21) 0.0485(11) 0.4655(20) 0.100 Uiso 0.24(2) d PD 1
C301 C 0.3804(19) 0.0681(6) 0.4933(13) 0.133(10) Uiso 0.46(2) d PG 2
C302 C 0.3107(17) 0.0966(7) 0.5229(13) 0.110(8) Uiso 0.46(2) d PG 2
C303 C 0.3749(23) 0.1197(8) 0.5845(12) 0.139(10) Uiso 0.46(2) d PG 2
C304 C 0.5088(24) 0.1144(9) 0.6166(10) 0.168(13) Uiso 0.46(2) d PG 2
C305 C 0.5785(17) 0.0860(8) 0.5871(12) 0.121(9) Uiso 0.46(2) d PG 2
C306 C 0.5143(19) 0.0629(6) 0.5255(13) 0.098(7) Uiso 0.46(2) d PG 2
C308 C 0.2869(38) 0.0503(10) 0.4529(21) 0.100 Uiso 0.31(2) d P 2
C307 C 0.4146(36) 0.0413(11) 0.4482(21) 0.100 Uiso 0.28(2) d P 2
C309 C 0.6426(54) 0.0438(17) 0.5417(33) 0.100 Uiso 0.171(14) d P 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'
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
Mo2 Mo1 N5 94.11(10) . . y
Mo2 Mo1 N11 94.01(9) . . y
N5 Mo1 N11 171.87(14) . . y
Mo2 Mo1 N1 90.84(10) . . y
N5 Mo1 N1 89.69(15) . . y
N11 Mo1 N1 89.85(15) . . y
Mo2 Mo1 N7 91.29(10) . . y
N5 Mo1 N7 88.92(15) . . y
N11 Mo1 N7 91.24(15) . . y
N1 Mo1 N7 177.53(14) . . y
Mo2 Mo1 H7N 144.0(11) . . y
N5 Mo1 H7N 55.1(12) . . y
N11 Mo1 H7N 117.4(12) . . y
N1 Mo1 H7N 105.6(11) . . y
N7 Mo1 H7N 72.0(11) . . y
Mo2 Mo1 H9N 145.1(10) . . y
N5 Mo1 H9N 115.4(11) . . y
N11 Mo1 H9N 56.8(11) . . y
N1 Mo1 H9N 72.2(11) . . y
N7 Mo1 H9N 106.6(11) . . y
H7N Mo1 H9N 70.9(15) . . ?
Mo2 Mo1 N6 142.05(9) . . ?
N5 Mo1 N6 48.19(14) . . ?
N11 Mo1 N6 123.74(13) . . ?
N1 Mo1 N6 92.87(15) . . ?
N7 Mo1 N6 84.69(14) . . ?
H7N Mo1 N6 13.7(11) . . ?
H9N Mo1 N6 70.8(10) . . ?
Mo2 Mo1 N12 140.79(9) . . ?
N5 Mo1 N12 124.53(14) . . ?
N11 Mo1 N12 47.37(13) . . ?
N1 Mo1 N12 83.70(14) . . ?
N7 Mo1 N12 95.41(14) . . ?
H7N Mo1 N12 74.0(11) . . ?
H9N Mo1 N12 13.9(11) . . ?
N6 Mo1 N12 77.12(13) . . ?
Mo1 Mo2 N8 94.52(10) . . y
Mo1 Mo2 N2 94.91(10) . . y
N8 Mo2 N2 170.51(14) . . y
Mo1 Mo2 N4 91.58(10) . . y
N8 Mo2 N4 91.3(2) . . y
N2 Mo2 N4 89.5(2) . . y
Mo1 Mo2 N10 91.62(9) . . y
N8 Mo2 N10 87.40(15) . . y
N2 Mo2 N10 91.27(15) . . y
N4 Mo2 N10 176.62(13) . . y
Mo1 Mo2 H6N 147.7(14) . . ?
N8 Mo2 H6N 115.2(13) . . ?
N2 Mo2 H6N 55.9(13) . . ?
N4 Mo2 H6N 76.2(14) . . ?
N10 Mo2 H6N 101.6(14) . . ?
Mo1 Mo2 H8N 148.0(10) . . ?
N8 Mo2 H8N 58.3(10) . . ?
N2 Mo2 H8N 112.4(10) . . ?
N4 Mo2 H8N 104.4(11) . . ?
N10 Mo2 H8N 72.2(11) . . ?
H6N Mo2 H8N 64.2(17) . . ?
Mo1 Mo2 N9 143.91(9) . . ?
N8 Mo2 N9 49.45(13) . . ?
N2 Mo2 N9 121.08(13) . . ?
N4 Mo2 N9 91.25(14) . . ?
N10 Mo2 N9 85.52(14) . . ?
H6N Mo2 N9 67.3(13) . . ?
H8N Mo2 N9 15.4(10) . . ?
Mo1 Mo2 N3 142.79(9) . . ?
N8 Mo2 N3 122.65(13) . . ?
N2 Mo2 N3 47.89(13) . . ?
N4 Mo2 N3 89.46(14) . . ?
N10 Mo2 N3 88.64(13) . . ?
H6N Mo2 N3 15.0(13) . . ?
H8N Mo2 N3 66.2(10) . . ?
N9 Mo2 N3 73.20(12) . . ?
C7 N1 C6 116.0(4) . . ?
C7 N1 Mo1 120.2(3) . . ?
C6 N1 Mo1 123.8(3) . . ?
C7 N2 C11 119.8(4) . . ?
C7 N2 Mo2 117.3(3) . . ?
C11 N2 Mo2 122.9(3) . . ?
C11 N3 C12 123.1(4) . . ?
C11 N3 Mo2 76.3(3) . . ?
C12 N3 Mo2 158.4(4) . . ?
C28 N4 C29 116.2(4) . . ?
C28 N4 Mo2 121.1(3) . . ?
C29 N4 Mo2 122.7(3) . . ?
C24 N5 C28 119.7(4) . . ?
C24 N5 Mo1 121.9(3) . . ?
C28 N5 Mo1 118.2(3) . . ?
C24 N6 C23 124.9(5) . . ?
C24 N6 Mo1 76.9(3) . . ?
C23 N6 Mo1 151.7(4) . . ?
C41 N7 C40 116.2(4) . . ?
C41 N7 Mo1 119.9(3) . . ?
C40 N7 Mo1 123.4(3) . . ?
C45 N8 C41 120.7(4) . . ?
C45 N8 Mo2 120.3(3) . . ?
C41 N8 Mo2 118.9(3) . . ?
C46 N9 C45 125.1(4) . . ?
C46 N9 Mo2 150.2(4) . . ?
C45 N9 Mo2 77.7(3) . . ?
C58 N10 C57 116.1(4) . . ?
C58 N10 Mo2 120.7(3) . . ?
C57 N10 Mo2 121.7(3) . . ?
C62 N11 C58 118.3(4) . . ?
C62 N11 Mo1 123.7(3) . . ?
C58 N11 Mo1 118.0(3) . . ?
C62 N12 C63 124.8(5) . . ?
C62 N12 Mo1 76.6(3) . . ?
C63 N12 Mo1 148.7(4) . . ?
C6 C1 C2 120.2(6) . . ?
C3 C2 C1 120.1(6) . . ?
C4 C3 C2 119.8(6) . . ?
C3 C4 C5 121.6(6) . . ?
C4 C5 C6 119.5(5) . . ?
C1 C6 C5 118.8(5) . . ?
C1 C6 N1 121.1(5) . . ?
C5 C6 N1 120.0(5) . . ?
N1 C7 N2 116.7(4) . . ?
N1 C7 C8 124.7(4) . . ?
N2 C7 C8 118.7(4) . . ?
C9 C8 C7 119.9(5) . . ?
C8 C9 C10 121.3(5) . . ?
C11 C10 C9 117.5(5) . . ?
C10 C11 N2 122.8(5) . . ?
C10 C11 N3 124.3(5) . . ?
N2 C11 N3 112.9(4) . . ?
C13 C12 C17 118.8(5) . . ?
C13 C12 N3 120.2(5) . . ?
C17 C12 N3 120.8(5) . . ?
C12 C13 C14 120.2(6) . . ?
C15 C14 C13 120.6(7) . . ?
C14 C15 C16 119.4(6) . . ?
C15 C16 C17 121.4(7) . . ?
C16 C17 C12 119.5(6) . . ?
C23 C18 C19 119.4(6) . . ?
C20 C19 C18 121.7(7) . . ?
C21 C20 C19 118.1(6) . . ?
C20 C21 C22 121.9(6) . . ?
C21 C22 C23 120.1(6) . . ?
C18 C23 C22 118.9(5) . . ?
C18 C23 N6 118.4(5) . . ?
C22 C23 N6 122.6(5) . . ?
N5 C24 C25 122.9(5) . . ?
N5 C24 N6 112.4(5) . . ?
C25 C24 N6 124.7(5) . . ?
C24 C25 C26 117.7(5) . . ?
C27 C26 C25 121.7(5) . . ?
C26 C27 C28 118.9(5) . . ?
N4 C28 N5 114.7(4) . . ?
N4 C28 C27 126.2(4) . . ?
N5 C28 C27 119.0(4) . . ?
C30 C29 C34 118.4(6) . . ?
C30 C29 N4 120.8(5) . . ?
C34 C29 N4 120.7(5) . . ?
C29 C30 C31 120.6(8) . . ?
C32 C31 C30 119.6(8) . . ?
C33 C32 C31 120.6(7) . . ?
C32 C33 C34 120.2(8) . . ?
C29 C34 C33 120.5(7) . . ?
C40 C35 C36 120.2(5) . . ?
C37 C36 C35 121.2(6) . . ?
C36 C37 C38 119.0(5) . . ?
C39 C38 C37 119.9(6) . . ?
C38 C39 C40 121.3(6) . . ?
C35 C40 C39 118.2(5) . . ?
C35 C40 N7 119.9(4) . . ?
C39 C40 N7 121.8(5) . . ?
N7 C41 N8 115.4(4) . . ?
N7 C41 C42 126.0(4) . . ?
N8 C41 C42 118.6(4) . . ?
C43 C42 C41 119.2(5) . . ?
C42 C43 C44 121.8(5) . . ?
C45 C44 C43 117.4(5) . . ?
N8 C45 C44 122.3(5) . . ?
N8 C45 N9 112.6(4) . . ?
C44 C45 N9 125.2(4) . . ?
C51 C46 C47 118.5(5) . . ?
C51 C46 N9 118.7(5) . . ?
C47 C46 N9 122.6(5) . . ?
C48 C47 C46 119.8(6) . . ?
C49 C48 C47 121.1(6) . . ?
C50 C49 C48 119.1(5) . . ?
C49 C50 C51 120.6(6) . . ?
C46 C51 C50 120.9(5) . . ?
C57 C52 C53 120.5(6) . . ?
C54 C53 C52 120.3(6) . . ?
C53 C54 C55 120.2(5) . . ?
C54 C55 C56 120.0(6) . . ?
C55 C56 C57 120.6(5) . . ?
C52 C57 C56 118.4(5) . . ?
C52 C57 N10 121.1(5) . . ?
C56 C57 N10 120.4(4) . . ?
N10 C58 N11 115.2(4) . . ?
N10 C58 C59 125.1(4) . . ?
N11 C58 C59 119.7(4) . . ?
C60 C59 C58 120.1(5) . . ?
C59 C60 C61 120.4(5) . . ?
C62 C61 C60 117.8(5) . . ?
C61 C62 N11 123.5(5) . . ?
C61 C62 N12 124.2(4) . . ?
N11 C62 N12 112.3(4) . . ?
C64 C63 C68 119.4(5) . . ?
C64 C63 N12 122.8(5) . . ?
C68 C63 N12 117.7(6) . . ?
C63 C64 C65 119.4(7) . . ?
C66 C65 C64 121.5(8) . . ?
C67 C66 C65 119.3(7) . . ?
C66 C67 C68 120.6(8) . . ?
C63 C68 C67 119.7(7) . . ?
C202 C201 C206 120.0 . . ?
C202 C201 C207 120.0(4) . . ?
C206 C201 C207 119.7(4) . . ?
C203 C202 C201 120.0 . . ?
C202 C203 C204 120.0 . . ?
C203 C204 C205 120.0 . . ?
C206 C205 C204 120.0 . . ?
C205 C206 C201 120.0 . . ?
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 Mo2 2.0813(5) . y
Mo1 N5 2.137(4) . y
Mo1 N11 2.148(4) . y
Mo1 N1 2.174(4) . y
Mo1 N7 2.178(4) . y
Mo1 H7N 2.89(5) . ?
Mo1 H9N 2.95(5) . ?
Mo1 N6 3.079(4) . ?
Mo1 N12 3.135(4) . ?
Mo2 N8 2.137(4) . y
Mo2 N2 2.143(4) . y
Mo2 N4 2.144(4) . y
Mo2 N10 2.153(4) . y
Mo2 H6N 2.86(7) . ?
Mo2 H8N 2.89(5) . ?
Mo2 N9 3.028(4) . ?
Mo2 N3 3.123(4) . ?
N1 C7 1.336(6) . ?
N1 C6 1.423(6) . ?
N2 C7 1.364(6) . ?
N2 C11 1.368(6) . ?
N3 C11 1.412(7) . ?
N3 C12 1.422(6) . ?
N4 C28 1.347(6) . ?
N4 C29 1.431(6) . ?
N5 C24 1.360(6) . ?
N5 C28 1.378(6) . ?
N6 C24 1.404(7) . ?
N6 C23 1.413(7) . ?
N7 C41 1.358(6) . ?
N7 C40 1.420(6) . ?
N8 C45 1.359(6) . ?
N8 C41 1.362(6) . ?
N9 C46 1.411(6) . ?
N9 C45 1.414(7) . ?
N10 C58 1.347(6) . ?
N10 C57 1.427(6) . ?
N11 C62 1.371(6) . ?
N11 C58 1.373(6) . ?
N12 C62 1.407(7) . ?
N12 C63 1.408(7) . ?
C1 C6 1.381(8) . ?
C1 C2 1.397(8) . ?
C2 C3 1.362(10) . ?
C3 C4 1.349(9) . ?
C4 C5 1.384(8) . ?
C5 C6 1.387(8) . ?
C7 C8 1.422(7) . ?
C8 C9 1.352(8) . ?
C9 C10 1.394(8) . ?
C10 C11 1.364(8) . ?
C12 C13 1.377(8) . ?
C12 C17 1.384(8) . ?
C13 C14 1.384(8) . ?
C14 C15 1.354(10) . ?
C15 C16 1.358(10) . ?
C16 C17 1.375(8) . ?
C18 C23 1.378(8) . ?
C18 C19 1.393(9) . ?
C19 C20 1.363(10) . ?
C20 C21 1.356(9) . ?
C21 C22 1.377(8) . ?
C22 C23 1.378(8) . ?
C24 C25 1.368(8) . ?
C25 C26 1.390(8) . ?
C26 C27 1.365(7) . ?
C27 C28 1.427(7) . ?
C29 C30 1.376(8) . ?
C29 C34 1.380(8) . ?
C30 C31 1.393(11) . ?
C31 C32 1.364(14) . ?
C32 C33 1.351(13) . ?
C33 C34 1.387(9) . ?
C35 C40 1.381(7) . ?
C35 C36 1.388(7) . ?
C36 C37 1.367(9) . ?
C37 C38 1.387(9) . ?
C38 C39 1.378(8) . ?
C39 C40 1.390(7) . ?
C41 C42 1.419(7) . ?
C42 C43 1.369(8) . ?
C43 C44 1.382(8) . ?
C44 C45 1.375(7) . ?
C46 C51 1.371(7) . ?
C46 C47 1.386(7) . ?
C47 C48 1.372(8) . ?
C48 C49 1.368(9) . ?
C49 C50 1.358(9) . ?
C50 C51 1.372(7) . ?
C52 C57 1.381(7) . ?
C52 C53 1.389(8) . ?
C53 C54 1.364(9) . ?
C54 C55 1.370(9) . ?
C55 C56 1.384(7) . ?
C56 C57 1.390(7) . ?
C58 C59 1.409(7) . ?
C59 C60 1.358(7) . ?
C60 C61 1.403(8) . ?
C61 C62 1.359(7) . ?
C63 C64 1.371(9) . ?
C63 C68 1.392(9) . ?
C64 C65 1.386(9) . ?
C65 C66 1.371(12) . ?
C66 C67 1.351(12) . ?
C67 C68 1.399(9) . ?
C201 C202 1.39 . ?
C201 C206 1.39 . ?
C201 C207 1.550(10) . ?
C202 C203 1.39 . ?
C203 C204 1.39 . ?
C204 C205 1.39 . ?
C205 C206 1.39 . ?
C301 C307 1.33(4) . ?
C301 C302 1.39 . ?
C301 C306 1.39 . ?
C302 C303 1.39 . ?
C303 C304 1.39 . ?
C304 C305 1.39 . ?
C305 C306 1.39 . ?
