#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:37:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178908 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/37/4113705.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_4113705
loop_
_publ_author_name
'F. Albert Cotton'
'James P. Donahue'
'Carlos A. Murillo'
_publ_section_title
;
 Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and
 Chromophoric Centers: Syntheses, Structures, and Electrochemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5436
_journal_page_last               5450
_journal_paper_doi               10.1021/ja029101i
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety
;
 [Mo2 ((H3 C O C6 H4 N)2 C H)3 (O2 C C H C H2)]
;
_chemical_formula_sum            'C48 H48 Mo2 N6 O8'
_chemical_formula_weight         1028.80
_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                 106.9530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6216(10)
_cell_length_b                   16.9509(9)
_cell_length_c                   15.9886(9)
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.510
_cell_measurement_theta_min      2.403
_cell_volume                     4568.3(4)
_computing_cell_refinement       'SAINT V. 6.02'
_computing_data_collection       'SMART V. 5.059'
_computing_data_reduction        'SAINT V. 6.02'
_computing_molecular_graphics    'SHELXTL V. 5.03 (Siemens, 1994)'
_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 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       omega-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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31386
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.93
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+3.0545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                8943
_reflns_number_total             10367
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029101isi20030123_021228_12.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0313P)^2^+3.0545P] 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^)+(0.0313P)^2^+3.0545P] 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               4113705
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.244039(10) 0.402070(10) -0.069613(11) 0.03129(5) Uani 1 d . . .
Mo2 Mo 0.242648(10) 0.387605(10) 0.059644(11) 0.03113(5) Uani 1 d . . .
N1 N 0.37025(10) 0.39319(10) -0.03702(12) 0.0348(4) Uani 1 d . . .
N2 N 0.37006(10) 0.37437(10) 0.10541(11) 0.0338(4) Uani 1 d . . .
N3 N 0.25161(9) 0.52730(10) -0.05786(11) 0.0315(3) Uani 1 d . . .
N4 N 0.24571(9) 0.51166(10) 0.08295(11) 0.0317(3) Uani 1 d . . .
N5 N 0.11707(10) 0.40182(10) -0.11825(11) 0.0334(4) Uani 1 d . . .
N6 N 0.11473(10) 0.38887(10) 0.02376(11) 0.0332(4) Uani 1 d . . .
O1 O 0.24139(9) 0.27692(9) -0.09110(10) 0.0412(3) Uani 1 d . . .
O2 O 0.23759(9) 0.26120(9) 0.04671(10) 0.0403(3) Uani 1 d . . .
O4 O 0.53385(10) 0.32192(11) 0.45831(10) 0.0543(4) Uani 1 d . . .
O5 O 0.31135(10) 0.71966(9) -0.31603(11) 0.0458(4) Uani 1 d . . .
O6 O 0.20842(10) 0.64123(10) 0.39096(11) 0.0494(4) Uani 1 d . . .
O8 O -0.04797(10) 0.33743(12) 0.27244(12) 0.0558(5) Uani 1 d . . .
C1 C 0.24042(13) 0.23355(13) -0.02618(16) 0.0411(5) Uani 1 d . . .
C2 C 0.24429(15) 0.14683(15) -0.03841(19) 0.0531(6) Uani 1 d . . .
H2 H 0.2475 0.1282 -0.0920 0.064 Uiso 1 calc R . .
C3 C 0.24342(17) 0.09556(16) 0.0223(2) 0.0662(8) Uani 1 d . . .
H3A H 0.2403 0.1128 0.0765 0.079 Uiso 1 calc R . .
H3B H 0.2460 0.0419 0.0115 0.079 Uiso 1 calc R . .
C4 C 0.40904(12) 0.37700(12) 0.04557(14) 0.0360(4) Uani 1 d . . .
H4 H 0.4634 0.3675 0.0616 0.043 Uiso 1 calc R . .
C6 C 0.49115(13) 0.42329(13) -0.08169(15) 0.0386(5) Uani 1 d . . .
H6 H 0.5193 0.4362 -0.0245 0.046 Uiso 1 calc R A 1
C7 C 0.52755(14) 0.43045(14) -0.14693(17) 0.0459(5) Uani 1 d . . .
H7 H 0.5794 0.4483 -0.1362 0.055 Uiso 1 calc R B 1
O3A O 0.5173(4) 0.4125(5) -0.3007(4) 0.0483(6) Uiso 0.367(13) d P C 1
C5A C 0.4055(6) 0.3946(6) -0.1014(7) 0.0314(6) Uiso 0.367(13) d P C 1
C8A C 0.4745(5) 0.4062(5) -0.2408(5) 0.0362(7) Uiso 0.367(13) d P C 1
C9A C 0.4007(6) 0.3826(6) -0.2537(7) 0.0436(8) Uiso 0.367(13) d P C 1
H9A H 0.3692 0.3716 -0.3102 0.052 Uiso 0.367(13) calc PR C 1
C10A C 0.3708(6) 0.3744(6) -0.1869(7) 0.0404(7) Uiso 0.367(13) d P C 1
H10A H 0.3204 0.3524 -0.1997 0.048 Uiso 0.367(13) calc PR C 1
C11A C 0.4741(7) 0.3978(8) -0.3869(7) 0.0695(12) Uiso 0.367(13) d P C 1
H11A H 0.5092 0.3977 -0.4229 0.104 Uiso 0.367(13) calc PR C 1
H11B H 0.4347 0.4381 -0.4067 0.104 Uiso 0.367(13) calc PR C 1
H11C H 0.4487 0.3473 -0.3906 0.104 Uiso 0.367(13) calc PR C 1
O3B O 0.5320(3) 0.4322(3) -0.2899(3) 0.0483(6) Uiso 0.633(13) d P C 2
C5B C 0.4156(3) 0.4025(3) -0.1000(4) 0.0314(6) Uiso 0.633(13) d P C 2
C8B C 0.4908(3) 0.4196(3) -0.2300(3) 0.0362(7) Uiso 0.633(13) d P C 2
C9B C 0.4108(3) 0.3976(3) -0.2538(4) 0.0436(8) Uiso 0.633(13) d P C 2
H9B H 0.3837 0.3877 -0.3120 0.052 Uiso 0.633(13) calc PR C 2
C10B C 0.3711(3) 0.3903(3) -0.1882(4) 0.0404(7) Uiso 0.633(13) d P C 2
H10B H 0.3174 0.3780 -0.2030 0.048 Uiso 0.633(13) calc PR C 2
C11B C 0.4893(4) 0.4236(5) -0.3805(4) 0.0695(12) Uiso 0.633(13) d P C 2
H11D H 0.4749 0.3693 -0.3927 0.104 Uiso 0.633(13) calc PR C 2
H11E H 0.5221 0.4403 -0.4157 0.104 Uiso 0.633(13) calc PR C 2
H11F H 0.4422 0.4554 -0.3939 0.104 Uiso 0.633(13) calc PR C 2
C12 C 0.41482(12) 0.36119(12) 0.19437(13) 0.0332(4) Uani 1 d . . .
C13 C 0.49133(12) 0.38936(12) 0.22953(14) 0.0369(5) Uani 1 d . . .
H13 H 0.5156 0.4166 0.1938 0.044 Uiso 1 calc R . .
C14 C 0.53251(13) 0.37771(14) 0.31721(14) 0.0404(5) Uani 1 d . . .
H14 H 0.5839 0.3968 0.3395 0.048 Uiso 1 calc R . .
C15 C 0.49693(13) 0.33772(13) 0.37109(14) 0.0396(5) Uani 1 d . . .
C16 C 0.41984(14) 0.31036(14) 0.33766(15) 0.0444(5) Uani 1 d . . .
H16 H 0.3952 0.2845 0.3740 0.053 Uiso 1 calc R . .
C17 C 0.37939(13) 0.32145(13) 0.25018(15) 0.0404(5) Uani 1 d . . .
H17 H 0.3280 0.3022 0.2281 0.048 Uiso 1 calc R . .
C18 C 0.61391(16) 0.34654(19) 0.49177(16) 0.0607(7) Uani 1 d . . .
H18A H 0.6330 0.3340 0.5529 0.091 Uiso 1 calc R . .
H18B H 0.6172 0.4025 0.4840 0.091 Uiso 1 calc R . .
H18C H 0.6457 0.3198 0.4611 0.091 Uiso 1 calc R . .
C19 C 0.25026(11) 0.55827(12) 0.01788(13) 0.0331(4) Uani 1 d . . .
H19 H 0.2525 0.6127 0.0254 0.040 Uiso 1 calc R . .
C20 C 0.26955(11) 0.57786(11) -0.12090(13) 0.0310(4) Uani 1 d . . .
C21 C 0.22948(13) 0.56726(13) -0.20933(14) 0.0406(5) Uani 1 d . . .
H21 H 0.1916 0.5276 -0.2263 0.049 Uiso 1 calc R . .
C22 C 0.24562(14) 0.61516(14) -0.27174(15) 0.0447(5) Uani 1 d . . .
H22 H 0.2187 0.6072 -0.3304 0.054 Uiso 1 calc R . .
C23 C 0.30153(12) 0.67510(12) -0.24829(14) 0.0361(4) Uani 1 d . . .
C24 C 0.34282(12) 0.68518(12) -0.16124(14) 0.0366(4) Uani 1 d . . .
H24 H 0.3813 0.7243 -0.1447 0.044 Uiso 1 calc R . .
C25 C 0.32683(11) 0.63664(12) -0.09820(14) 0.0345(4) Uani 1 d . . .
H25 H 0.3551 0.6437 -0.0397 0.041 Uiso 1 calc R . .
C26 C 0.36511(15) 0.78432(14) -0.29348(18) 0.0511(6) Uani 1 d . . .
H26A H 0.3675 0.8107 -0.3458 0.077 Uiso 1 calc R . .
H26B H 0.4169 0.7652 -0.2623 0.077 Uiso 1 calc R . .
H26C H 0.3471 0.8206 -0.2572 0.077 Uiso 1 calc R . .
C27 C 0.23380(11) 0.54705(12) 0.15888(13) 0.0327(4) Uani 1 d . . .
C28 C 0.18561(12) 0.61315(13) 0.15580(15) 0.0377(5) Uani 1 d . . .
H28 H 0.1592 0.6351 0.1019 0.045 Uiso 1 calc R . .
C29 C 0.17626(12) 0.64688(13) 0.23144(15) 0.0403(5) Uani 1 d . . .
H29 H 0.1450 0.6917 0.2279 0.048 Uiso 1 calc R . .
C30 C 0.21369(13) 0.61357(13) 0.31227(15) 0.0394(5) Uani 1 d . . .
C31 C 0.26040(14) 0.54670(14) 0.31611(14) 0.0424(5) Uani 1 d . . .
H31 H 0.2851 0.5236 0.3700 0.051 Uiso 1 calc R . .
C32 C 0.27060(13) 0.51415(13) 0.24092(14) 0.0381(5) Uani 1 d . . .
H32 H 0.3024 0.4697 0.2449 0.046 Uiso 1 calc R . .
C33 C 0.16529(17) 0.71306(15) 0.39007(19) 0.0568(7) Uani 1 d . . .
H33A H 0.1694 0.7285 0.4490 0.085 Uiso 1 calc R . .
H33B H 0.1105 0.7050 0.3584 0.085 Uiso 1 calc R . .
H33C H 0.1870 0.7538 0.3622 0.085 Uiso 1 calc R . .
C34 C 0.07627(12) 0.39355(11) -0.06106(14) 0.0340(4) Uani 1 d . . .
H34 H 0.0212 0.3910 -0.0801 0.041 Uiso 1 calc R . .
O7A O -0.0228(3) 0.3991(3) -0.4805(3) 0.0450(6) Uiso 0.515(12) d P D 1
C35A C 0.0808(3) 0.3994(3) -0.2107(4) 0.0264(5) Uiso 0.515(12) d P D 1
C36A C 0.1111(5) 0.3614(5) -0.2677(6) 0.0385(7) Uiso 0.515(12) d P D 1
H36A H 0.1574 0.3324 -0.2453 0.046 Uiso 0.515(12) calc PR D 1
C37A C 0.0785(4) 0.3628(4) -0.3551(5) 0.0406(7) Uiso 0.515(12) d P D 1
H37A H 0.1034 0.3366 -0.3910 0.049 Uiso 0.515(12) calc PR D 1
C38A C 0.0090(3) 0.4025(3) -0.3914(3) 0.0318(6) Uiso 0.515(12) d P D 1
C39A C -0.0277(4) 0.4422(4) -0.3371(4) 0.0341(6) Uiso 0.515(12) d P D 1
H39A H -0.0749 0.4694 -0.3606 0.041 Uiso 0.515(12) calc PR D 1
C40A C 0.0089(4) 0.4401(4) -0.2444(5) 0.0325(6) Uiso 0.515(12) d P D 1
H40A H -0.0148 0.4655 -0.2069 0.039 Uiso 0.515(12) calc PR D 1
C41A C -0.0917(4) 0.4444(4) -0.5211(4) 0.0419(8) Uiso 0.515(12) d P D 1
H41A H -0.1034 0.4406 -0.5835 0.063 Uiso 0.515(12) calc PR D 1
H41B H -0.0825 0.4986 -0.5036 0.063 Uiso 0.515(12) calc PR D 1
H41C H -0.1358 0.4246 -0.5035 0.063 Uiso 0.515(12) calc PR D 1
O7B O -0.0348(3) 0.4178(4) -0.4782(3) 0.0450(6) Uiso 0.485(12) d P D 2
C35B C 0.0703(4) 0.4105(3) -0.2079(4) 0.0264(5) Uiso 0.485(12) d P D 2
C36B C 0.1069(6) 0.3716(5) -0.2676(7) 0.0385(7) Uiso 0.485(12) d P D 2
H36B H 0.1551 0.3455 -0.2466 0.046 Uiso 0.485(12) calc PR D 2
C37B C 0.0674(5) 0.3747(4) -0.3585(5) 0.0406(7) Uiso 0.485(12) d P D 2
H37B H 0.0884 0.3490 -0.3982 0.049 Uiso 0.485(12) calc PR D 2
C38B C -0.0048(4) 0.4175(4) -0.3882(4) 0.0318(6) Uiso 0.485(12) d P D 2
C39B C -0.0358(4) 0.4551(4) -0.3293(4) 0.0341(6) Uiso 0.485(12) d P D 2
H39B H -0.0828 0.4834 -0.3495 0.041 Uiso 0.485(12) calc PR D 2
C40B C 0.0011(4) 0.4514(4) -0.2427(5) 0.0325(6) Uiso 0.485(12) d P D 2
H40B H -0.0214 0.4778 -0.2049 0.039 Uiso 0.485(12) calc PR D 2
C41B C -0.1044(4) 0.4651(4) -0.5119(4) 0.0419(8) Uiso 0.485(12) d P D 2
H41D H -0.1487 0.4400 -0.4993 0.063 Uiso 0.485(12) calc PR D 2
H41E H -0.1152 0.4706 -0.5740 0.063 Uiso 0.485(12) calc PR D 2
H41F H -0.0960 0.5162 -0.4850 0.063 Uiso 0.485(12) calc PR D 2
C42 C 0.07158(12) 0.37787(12) 0.08546(13) 0.0323(4) Uani 1 d . . .
C43 C -0.00809(13) 0.39729(13) 0.07112(14) 0.0395(5) Uani 1 d . . .
H43 H -0.0362 0.4203 0.0184 0.047 Uiso 1 calc R . .
C44 C -0.04601(13) 0.38278(15) 0.13417(16) 0.0448(5) Uani 1 d . . .
H44 H -0.0995 0.3952 0.1229 0.054 Uiso 1 calc R . .
C45 C -0.00486(13) 0.34976(13) 0.21447(15) 0.0397(5) Uani 1 d . . .
C46 C 0.07462(14) 0.33302(14) 0.23102(15) 0.0447(5) Uani 1 d . . .
H46 H 0.1033 0.3128 0.2851 0.054 Uiso 1 calc R . .
C47 C 0.11166(13) 0.34635(15) 0.16685(15) 0.0439(5) Uani 1 d . . .
H47 H 0.1651 0.3338 0.1785 0.053 Uiso 1 calc R . .
C48 C -0.00656(18) 0.30545(19) 0.35481(17) 0.0644(8) Uani 1 d . . .
H48A H -0.0426 0.2982 0.3891 0.097 Uiso 1 calc R . .
H48B H 0.0350 0.3409 0.3846 0.097 Uiso 1 calc R . .
H48C H 0.0160 0.2555 0.3467 0.097 Uiso 1 calc R . .
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 N3 92.76(4) y
Mo2 Mo1 N1 93.56(5) y
N3 Mo1 N1 90.85(6) y
Mo2 Mo1 N5 92.67(5) y
N3 Mo1 N5 93.77(6) y
N1 Mo1 N5 172.06(7) y
Mo2 Mo1 O1 92.08(4) y
N3 Mo1 O1 174.69(6) y
N1 Mo1 O1 86.67(6) y
N5 Mo1 O1 88.18(6) y
Mo1 Mo2 N4 92.87(5) y
Mo1 Mo2 O2 91.95(4) y
N4 Mo2 O2 175.11(6) y
Mo1 Mo2 N6 92.78(5) y
N4 Mo2 N6 90.45(6) y
O2 Mo2 N6 88.48(6) y
Mo1 Mo2 N2 92.09(5) y
N4 Mo2 N2 94.15(6) y
O2 Mo2 N2 86.50(6) y
N6 Mo2 N2 173.13(6) y
C4 N1 C5A 123.0(5) y
C4 N1 C5B 118.7(3) y
C5A N1 C5B 7.6(6) y
C4 N1 Mo1 117.06(15) y
C5A N1 Mo1 119.4(4) y
C5B N1 Mo1 124.2(2) y
C4 N2 C12 118.03(17) y
C4 N2 Mo2 117.13(13) y
C12 N2 Mo2 124.82(14) y
C19 N3 C20 118.28(17) y
C19 N3 Mo1 117.21(13) y
C20 N3 Mo1 123.84(13) y
C19 N4 C27 118.38(17) y
C19 N4 Mo2 117.00(14) y
C27 N4 Mo2 124.18(13) y
C34 N5 C35A 122.8(3) y
C34 N5 C35B 115.5(3) y
C35A N5 C35B 11.0(3) y
C34 N5 Mo1 117.95(13) y
C35A N5 Mo1 118.7(3) y
C35B N5 Mo1 126.6(3) y
C34 N6 C42 119.90(17) y
C34 N6 Mo2 117.00(14) y
C42 N6 Mo2 122.85(13) y
C1 O1 Mo1 116.35(14) y
C1 O2 Mo2 116.34(14) y
C15 O4 C18 116.58(19) n
C23 O5 C26 116.84(18) n
C30 O6 C33 117.3(2) n
C45 O8 C48 116.7(2) n
O2 C1 O1 123.2(2) y
O2 C1 C2 120.1(2) y
O1 C1 C2 116.8(2) y
C3 C2 C1 123.3(3) y
N1 C4 N2 119.88(19) y
C5B C6 C7 121.0(3) n
C5B C6 C5A 3.2(6) n
C7 C6 C5A 121.4(4) n
C8B C7 C6 123.5(3) n
C8B C7 C8A 10.2(4) n
C6 C7 C8A 114.9(4) n
C11A O3A C8A 114.9(7) n
N1 C5A C10A 125.9(8) n
N1 C5A C6 119.7(7) n
C10A C5A C6 114.4(8) n
C9A C8A O3A 128.8(8) n
C9A C8A C7 120.8(7) n
O3A C8A C7 110.3(5) n
C8A C9A C10A 120.7(9) n
C9A C10A C5A 127.6(9) n
C8B O3B C11B 117.3(4) n
C6 C5B C10B 119.2(5) n
C6 C5B N1 126.3(5) n
C10B C5B N1 114.5(4) n
C7 C8B O3B 118.5(3) n
C7 C8B C9B 118.4(4) n
O3B C8B C9B 123.1(4) n
C8B C9B C10B 119.6(5) n
C5B C10B C9B 118.2(5) n
C13 C12 C17 117.96(19) n
C13 C12 N2 122.65(19) n
C17 C12 N2 119.33(18) n
C12 C13 C14 121.3(2) n
C15 C14 C13 120.0(2) n
C14 C15 O4 123.9(2) n
C14 C15 C16 119.7(2) n
O4 C15 C16 116.4(2) n
C17 C16 C15 120.1(2) n
C16 C17 C12 121.0(2) n
N3 C19 N4 120.09(19) y
C25 C20 C21 118.14(19) n
C25 C20 N3 122.68(18) n
C21 C20 N3 119.16(18) n
C22 C21 C20 120.47(19) n
C21 C22 C23 121.0(2) n
O5 C23 C24 125.24(19) n
O5 C23 C22 115.6(2) n
C24 C23 C22 119.1(2) n
C23 C24 C25 119.90(19) n
C20 C25 C24 121.31(19) n
C32 C27 C28 117.61(19) n
C32 C27 N4 119.24(18) n
C28 C27 N4 123.15(19) n
C29 C28 C27 121.6(2) n
C28 C29 C30 119.9(2) n
O6 C30 C31 115.8(2) n
O6 C30 C29 125.0(2) n
C31 C30 C29 119.1(2) n
C32 C31 C30 120.8(2) n
C31 C32 C27 121.0(2) n
N5 C34 N6 119.48(19) y
C38A O7A C41A 119.1(4) n
C36A C35A C40A 117.9(6) n
C36A C35A N5 124.5(6) n
C40A C35A N5 117.6(5) n
C35A C36A C37A 124.1(7) n
C36A C37A C38A 120.4(7) n
C37A C38A O7A 117.6(5) n
C37A C38A C39A 119.5(5) n
O7A C38A C39A 122.9(4) n
C38A C39A C40A 118.7(5) n
C35A C40A C39A 119.4(5) n
C38B O7B C41B 114.8(4) n
C40B C35B N5 129.8(5) n
C40B C35B C36B 118.3(6) n
N5 C35B C36B 111.9(6) n
C37B C36B C35B 118.5(7) n
C36B C37B C38B 119.1(7) n
O7B C38B C39B 127.2(5) n
O7B C38B C37B 112.6(5) n
C39B C38B C37B 120.2(6) n
C40B C39B C38B 120.9(5) n
C39B C40B C35B 123.1(6) n
C43 C42 C47 117.1(2) n
C43 C42 N6 124.83(18) n
C47 C42 N6 118.04(18) n
C44 C43 C42 121.0(2) n
C43 C44 C45 120.7(2) n
C46 C45 O8 124.8(2) n
C46 C45 C44 119.1(2) n
O8 C45 C44 116.1(2) n
C45 C46 C47 119.8(2) n
C46 C47 C42 122.3(2) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Mo2 2.0884(3) y
Mo1 N3 2.1318(17) y
Mo1 N1 2.1364(17) y
Mo1 N5 2.1438(17) y
Mo1 O1 2.1474(15) y
Mo2 N4 2.1336(17) y
Mo2 O2 2.1520(15) y
Mo2 N6 2.1580(17) y
Mo2 N2 2.1606(17) y
N1 C4 1.327(3) y
N1 C5A 1.349(10) y
N1 C5B 1.465(6) y
N2 C4 1.331(3) y
N2 C12 1.429(2) y
N3 C19 1.326(3) y
N3 C20 1.427(3) y
N4 C19 1.327(3) y
N4 C27 1.423(3) y
N5 C34 1.325(3) y
N5 C35A 1.430(6) y
N5 C35B 1.438(6) y
N6 C34 1.330(3) y
N6 C42 1.423(3) y
O1 C1 1.276(3) y
O2 C1 1.271(3) y
O4 C15 1.382(3) n
O4 C18 1.418(3) n
O5 C23 1.372(3) n
O5 C26 1.425(3) n
O6 C30 1.371(3) n
O6 C33 1.433(3) n
O8 C45 1.375(3) n
O8 C48 1.414(3) n
C1 C2 1.487(3) y
C2 C3 1.307(4) y
C6 C5B 1.324(6) n
C6 C7 1.380(3) n
C6 C5A 1.528(10) n
C7 C8B 1.309(6) n
C7 C8A 1.574(10) n
O3A C11A 1.389(12) n
O3A C8A 1.385(10) n
C5A C10A 1.368(14) n
C8A C9A 1.318(12) n
C9A C10A 1.330(14) n
O3B C8B 1.378(5) n
O3B C11B 1.432(7) n
C5B C10B 1.415(8) n
C8B C9B 1.399(6) n
C9B C10B 1.425(8) n
C12 C13 1.386(3) n
C12 C17 1.402(3) n
C13 C14 1.392(3) n
C14 C15 1.382(3) n
C15 C16 1.387(3) n
C16 C17 1.385(3) n
C20 C25 1.389(3) n
C20 C21 1.396(3) n
C21 C22 1.379(3) n
C22 C23 1.389(3) n
C23 C24 1.380(3) n
C24 C25 1.392(3) n
C27 C32 1.399(3) n
C27 C28 1.398(3) n
C28 C29 1.390(3) n
C29 C30 1.388(3) n
C30 C31 1.392(3) n
C31 C32 1.381(3) n
O7A C38A 1.372(7) n
O7A C41A 1.424(6) n
C35A C36A 1.347(11) n
C35A C40A 1.405(8) n
C36A C37A 1.347(12) n
C37A C38A 1.370(8) n
C38A C39A 1.396(7) n
C39A C40A 1.434(9) n
O7B C38B 1.381(7) n
O7B C41B 1.432(6) n
C35B C40B 1.371(8) n
C35B C36B 1.456(11) n
C36B C37B 1.418(13) n
C37B C38B 1.420(8) n
C38B C39B 1.375(8) n
C39B C40B 1.349(10) n
C42 C43 1.394(3) n
C42 C47 1.393(3) n
C43 C44 1.384(3) n
C44 C45 1.394(3) n
C45 C46 1.377(3) n
C46 C47 1.386(3) n
