#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:37:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178908 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/37/4113711.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_4113711
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]2 (O2 C (C H C H)3 C O2)]
 . H3 C C6 H5 . C8 H18
;
_chemical_formula_sum            'C113 H122 Mo2 N12 O16'
_chemical_formula_weight         2096.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.1720(10)
_cell_angle_beta                 103.9520(10)
_cell_angle_gamma                99.5500(10)
_cell_formula_units_Z            1
_cell_length_a                   12.7103(9)
_cell_length_b                   14.3171(10)
_cell_length_c                   15.6948(11)
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.38
_cell_volume                     2624.1(3)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_device_type  'area detector'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12282
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.86
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.310
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       prism
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6830
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          1.647
_refine_ls_shift/su_mean         0.043
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0969P)²+7.8940P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1629
_refine_ls_wR_factor_ref         0.1751
_reflns_number_gt                5412
_reflns_number_total             6830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja029101isi20030123_021228_18.cif
_cod_data_source_block           xl
_cod_database_code               4113711
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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 -1.14725(4) 0.96952(4) -0.35058(4) 0.0370(2) Uani 1 1 d . A .
Mo2 Mo -1.21208(5) 0.86222(4) -0.29467(4) 0.0394(2) Uani 1 1 d . A .
O1 O -1.0795(3) 0.8666(3) -0.4313(3) 0.0427(10) Uani 1 1 d . . .
O2 O -1.1472(4) 0.7532(3) -0.3686(3) 0.0453(11) Uani 1 1 d . . .
O6 O -1.4700(5) 0.8642(4) 0.0504(4) 0.0716(15) Uani 1 1 d . A .
N1 N -1.2963(4) 0.9343(4) -0.4631(3) 0.0409(13) Uani 1 1 d . . .
N2 N -1.3649(4) 0.8114(4) -0.4060(4) 0.0423(13) Uani 1 1 d . . .
N3 N -1.2085(4) 1.0803(4) -0.2750(3) 0.0407(13) Uani 1 1 d . . .
N4 N -1.2777(4) 0.9629(4) -0.2115(3) 0.0409(13) Uani 1 1 d . . .
N5 N -0.9882(4) 1.0104(4) -0.2476(4) 0.0442(13) Uani 1 1 d . . .
N6 N -1.0614(5) 0.8925(4) -0.1868(4) 0.0470(14) Uani 1 1 d . . .
C1 C -1.0914(5) 0.7796(5) -0.4204(4) 0.0421(16) Uani 1 1 d . . .
C2 C -1.0407(5) 0.7081(5) -0.4692(5) 0.0468(17) Uani 1 1 d . . .
H2 H -1.0028 0.7273 -0.5085 0.056 Uiso 1 1 calc R . .
C3 C -1.0456(5) 0.6173(5) -0.4604(5) 0.0472(17) Uani 1 1 d . . .
H3 H -1.0851 0.5988 -0.4218 0.057 Uiso 1 1 calc R . .
C4 C -0.9957(6) 0.5453(4) -0.5052(5) 0.0490(17) Uani 1 1 d . . .
H4 H -0.9551 0.5628 -0.5434 0.059 Uiso 1 1 calc R . .
C5 C -1.3757(6) 0.8579(5) -0.4698(5) 0.0449(16) Uani 1 1 d . A .
H5 H -1.4393 0.8371 -0.5198 0.054 Uiso 1 1 calc R . .
O3A O -1.3417(11) 1.1338(13) -0.7307(10) 0.059(2) Uiso 0.45(2) 1 d P A 1
C6A C -1.3119(16) 0.9849(14) -0.5315(13) 0.0382(17) Uiso 0.45(2) 1 d PG A 1
C7A C -1.2150(12) 1.0353(12) -0.5426(10) 0.047(2) Uiso 0.45(2) 1 d PG A 1
H7A H -1.1457 1.0336 -0.5069 0.056 Uiso 0.45(2) 1 calc PR A 1
C8A C -1.2217(10) 1.0881(11) -0.6071(10) 0.051(2) Uiso 0.45(2) 1 d PG A 1
H8A H -1.1570 1.1218 -0.6145 0.061 Uiso 0.45(2) 1 calc PR A 1
C9A C -1.3253(13) 1.0906(12) -0.6605(9) 0.050(2) Uiso 0.45(2) 1 d PG A 1
C10A C -1.4221(10) 1.0402(15) -0.6494(13) 0.054(2) Uiso 0.45(2) 1 d PG A 1
H10A H -1.4914 1.0418 -0.6851 0.065 Uiso 0.45(2) 1 calc PR A 1
C11A C -1.4154(13) 0.9873(15) -0.5849(16) 0.0477(18) Uiso 0.45(2) 1 d PG A 1
H11A H -1.4802 0.9536 -0.5775 0.057 Uiso 0.45(2) 1 calc PR A 1
C12A C -1.2482(18) 1.1906(19) -0.7440(18) 0.075(4) Uiso 0.45(2) 1 d P A 1
H12A H -1.2088 1.2420 -0.6889 0.112 Uiso 0.45(2) 1 calc PR A 1
H12B H -1.2726 1.2192 -0.7928 0.112 Uiso 0.45(2) 1 calc PR A 1
H12C H -1.1997 1.1490 -0.7595 0.112 Uiso 0.45(2) 1 calc PR A 1
O3B O -1.3567(9) 1.1635(11) -0.7098(9) 0.059(2) Uiso 0.55(2) 1 d P A 2
C6B C -1.3137(14) 0.9947(11) -0.5260(10) 0.0382(17) Uiso 0.55(2) 1 d PG A 2
C7B C -1.2200(10) 1.0543(10) -0.5332(8) 0.047(2) Uiso 0.55(2) 1 d PG A 2
H7B H -1.1495 1.0562 -0.4971 0.056 Uiso 0.55(2) 1 calc PR A 2
C8B C -1.2317(9) 1.1112(9) -0.5943(8) 0.051(2) Uiso 0.55(2) 1 d PG A 2
H8B H -1.1690 1.1511 -0.5991 0.061 Uiso 0.55(2) 1 calc PR A 2
C9B C -1.3371(10) 1.1084(10) -0.6482(8) 0.050(2) Uiso 0.55(2) 1 d PG A 2
C10B C -1.4308(8) 1.0488(12) -0.6410(11) 0.054(2) Uiso 0.55(2) 1 d PG A 2
H10B H -1.5013 1.0469 -0.6770 0.065 Uiso 0.55(2) 1 calc PR A 2
C11B C -1.4191(11) 0.9919(12) -0.5798(13) 0.0477(18) Uiso 0.55(2) 1 d PG A 2
H11B H -1.4818 0.9520 -0.5750 0.057 Uiso 0.55(2) 1 calc PR A 2
C12B C -1.2647(15) 1.2250(16) -0.7193(14) 0.075(4) Uiso 0.55(2) 1 d P A 2
H12D H -1.2254 1.2727 -0.6616 0.112 Uiso 0.55(2) 1 calc PR A 2
H12E H -1.2899 1.2584 -0.7641 0.112 Uiso 0.55(2) 1 calc PR A 2
H12F H -1.2156 1.1860 -0.7386 0.112 Uiso 0.55(2) 1 calc PR A 2
O4A O -1.7044(14) 0.4982(14) -0.4209(14) 0.070(2) Uiso 0.43(3) 1 d P A 3
C13A C -1.4470(10) 0.7253(9) -0.4130(10) 0.0443(17) Uiso 0.43(3) 1 d PG A 3
C14A C -1.4143(9) 0.6426(11) -0.3939(12) 0.050(2) Uiso 0.43(3) 1 d PG A 3
H14A H -1.3392 0.6415 -0.3787 0.060 Uiso 0.43(3) 1 calc PR A 3
C15A C -1.4939(12) 0.5613(10) -0.3974(12) 0.056(3) Uiso 0.43(3) 1 d PG A 3
H15A H -1.4720 0.5059 -0.3847 0.067 Uiso 0.43(3) 1 calc PR A 3
C16A C -1.6061(11) 0.5629(9) -0.4201(11) 0.057(2) Uiso 0.43(3) 1 d PG A 3
C17A C -1.6388(9) 0.6456(10) -0.4392(15) 0.058(3) Uiso 0.43(3) 1 d PG A 3
H17A H -1.7139 0.6467 -0.4543 0.070 Uiso 0.43(3) 1 calc PR A 3
C18A C -1.5592(11) 0.7269(8) -0.4356(15) 0.051(2) Uiso 0.43(3) 1 d PG A 3
H18A H -1.5811 0.7823 -0.4484 0.061 Uiso 0.43(3) 1 calc PR A 3
C19A C -1.684(2) 0.4211(18) -0.3942(18) 0.069(3) Uiso 0.43(3) 1 d P A 3
H19A H -1.6134 0.4108 -0.4020 0.104 Uiso 0.43(3) 1 calc PR A 3
H19B H -1.7417 0.3639 -0.4302 0.104 Uiso 0.43(3) 1 calc PR A 3
H19C H -1.6806 0.4321 -0.3309 0.104 Uiso 0.43(3) 1 calc PR A 3
O4B O -1.6947(11) 0.4795(10) -0.4443(10) 0.070(2) Uiso 0.57(3) 1 d P A 4
C13B C -1.4557(8) 0.7302(7) -0.4183(7) 0.0443(17) Uiso 0.57(3) 1 d PG A 4
C14B C -1.4273(8) 0.6606(9) -0.3736(8) 0.050(2) Uiso 0.57(3) 1 d PG A 4
H14B H -1.3538 0.6682 -0.3399 0.060 Uiso 0.57(3) 1 calc PR A 4
C15B C -1.5086(10) 0.5795(8) -0.3793(8) 0.056(3) Uiso 0.57(3) 1 d PG A 4
H15B H -1.4896 0.5330 -0.3494 0.067 Uiso 0.57(3) 1 calc PR A 4
C16B C -1.6184(8) 0.5682(7) -0.4296(8) 0.057(2) Uiso 0.57(3) 1 d PG A 4
C17B C -1.6468(6) 0.6378(8) -0.4743(11) 0.058(3) Uiso 0.57(3) 1 d PG A 4
H17B H -1.7203 0.6302 -0.5080 0.070 Uiso 0.57(3) 1 calc PR A 4
C18B C -1.5655(8) 0.7188(7) -0.4686(10) 0.051(2) Uiso 0.57(3) 1 d PG A 4
H18B H -1.5846 0.7654 -0.4985 0.061 Uiso 0.57(3) 1 calc PR A 4
C19B C -1.6602(15) 0.4014(14) -0.4093(13) 0.069(3) Uiso 0.57(3) 1 d P A 4
H19D H -1.6224 0.3671 -0.4478 0.104 Uiso 0.57(3) 1 calc PR A 4
H19E H -1.7245 0.3562 -0.4083 0.104 Uiso 0.57(3) 1 calc PR A 4
H19F H -1.6107 0.4288 -0.3483 0.104 Uiso 0.57(3) 1 calc PR A 4
C20 C -1.2631(5) 1.0543(5) -0.2182(4) 0.0425(15) Uiso 1 1 d . A .
H20 H -1.2908 1.1003 -0.1834 0.051 Uiso 1 1 calc R . .
O5A O -1.1336(13) 1.4701(11) -0.3020(11) 0.065(2) Uiso 0.444(14) 1 d P A 1
C21A C -1.1878(17) 1.1841(16) -0.2847(15) 0.036(2) Uiso 0.444(14) 1 d P A 1
C22A C -1.279(2) 1.227(2) -0.2858(19) 0.054(3) Uiso 0.444(14) 1 d P A 1
H22A H -1.3467 1.1946 -0.2813 0.065 Uiso 0.444(14) 1 calc PR A 1
C23A C -1.2572(18) 1.3305(15) -0.2951(14) 0.053(3) Uiso 0.444(14) 1 d P A 1
H23A H -1.3130 1.3653 -0.2996 0.063 Uiso 0.444(14) 1 calc PR A 1
C24A C -1.1581(17) 1.3696(14) -0.2965(13) 0.049(3) Uiso 0.444(14) 1 d P A 1
C25A C -1.078(2) 1.3248(18) -0.2929(15) 0.061(3) Uiso 0.444(14) 1 d P A 1
H25A H -1.0108 1.3554 -0.2981 0.073 Uiso 0.444(14) 1 calc PR A 1
C26A C -1.0928(19) 1.2314(17) -0.2813(14) 0.053(3) Uiso 0.444(14) 1 d P A 1
H26A H -1.0320 1.2028 -0.2709 0.063 Uiso 0.444(14) 1 calc PR A 1
C27A C -1.200(2) 1.5275(17) -0.2826(17) 0.082(4) Uiso 0.444(14) 1 d P A 1
H27A H -1.2750 1.4885 -0.2996 0.123 Uiso 0.444(14) 1 calc PR A 1
H27B H -1.1978 1.5760 -0.3159 0.123 Uiso 0.444(14) 1 calc PR A 1
H27C H -1.1763 1.5600 -0.2182 0.123 Uiso 0.444(14) 1 calc PR A 1
O5B O -1.1731(11) 1.4502(9) -0.3371(9) 0.065(2) Uiso 0.556(14) 1 d P A 2
C21B C -1.2121(13) 1.1704(12) -0.2892(11) 0.036(2) Uiso 0.556(14) 1 d P A 2
C22B C -1.2969(19) 1.2164(18) -0.3008(15) 0.054(3) Uiso 0.556(14) 1 d P A 2
H22B H -1.3653 1.1823 -0.2997 0.065 Uiso 0.556(14) 1 calc PR A 2
C23B C -1.2927(13) 1.3058(11) -0.3138(11) 0.053(3) Uiso 0.556(14) 1 d P A 2
H23B H -1.3547 1.3330 -0.3174 0.063 Uiso 0.556(14) 1 calc PR A 2
C24B C -1.1917(13) 1.3593(11) -0.3219(10) 0.049(3) Uiso 0.556(14) 1 d P A 2
C25B C -1.1007(16) 1.3139(14) -0.3190(12) 0.061(3) Uiso 0.556(14) 1 d P A 2
H25B H -1.0348 1.3464 -0.3256 0.073 Uiso 0.556(14) 1 calc PR A 2
C26B C -1.1105(15) 1.2226(13) -0.3065(11) 0.053(3) Uiso 0.556(14) 1 d P A 2
H26B H -1.0522 1.1913 -0.3088 0.063 Uiso 0.556(14) 1 calc PR A 2
C27B C -1.2556(16) 1.5014(14) -0.3316(14) 0.082(4) Uiso 0.556(14) 1 d P A 2
H27D H -1.3234 1.4653 -0.3782 0.123 Uiso 0.556(14) 1 calc PR A 2
H27E H -1.2328 1.5651 -0.3403 0.123 Uiso 0.556(14) 1 calc PR A 2
H27F H -1.2677 1.5094 -0.2726 0.123 Uiso 0.556(14) 1 calc PR A 2
C28 C -1.3232(6) 0.9414(5) -0.1416(4) 0.0455(17) Uani 1 1 d . A .
C29 C -1.2964(6) 1.0062(5) -0.0553(5) 0.0523(18) Uani 1 1 d . . .
H29 H -1.2458 1.0663 -0.0414 0.063 Uiso 1 1 calc R A .
C30 C -1.3433(6) 0.9837(6) 0.0113(5) 0.057(2) Uani 1 1 d . A .
H30 H -1.3250 1.0285 0.0688 0.069 Uiso 1 1 calc R . .
C31 C -1.4168(6) 0.8945(6) -0.0091(5) 0.0535(18) Uani 1 1 d . . .
C32 C -1.4424(7) 0.8286(6) -0.0939(5) 0.060(2) Uani 1 1 d . A .
H32 H -1.4916 0.7679 -0.1071 0.073 Uiso 1 1 calc R . .
C33 C -1.3963(6) 0.8512(5) -0.1599(5) 0.0548(19) Uani 1 1 d . . .
H33 H -1.4144 0.8057 -0.2170 0.066 Uiso 1 1 calc R A .
C34 C -1.4473(8) 0.9323(7) 0.1386(5) 0.081(3) Uani 1 1 d . . .
H34A H -1.3689 0.9478 0.1695 0.122 Uiso 1 1 calc R A .
H34B H -1.4881 0.9033 0.1739 0.122 Uiso 1 1 calc R . .
H34C H -1.4696 0.9916 0.1316 0.122 Uiso 1 1 calc R . .
C35 C -0.9760(6) 0.9604(5) -0.1855(5) 0.0506(18) Uani 1 1 d . A .
H35 H -0.9078 0.9731 -0.1414 0.061 Uiso 1 1 calc R . .
O7A O -0.6377(10) 1.3075(10) -0.2312(11) 0.080(3) Uiso 0.562(14) 1 d P A 1
C36A C -0.8968(9) 1.0830(9) -0.2385(8) 0.0451(19) Uiso 0.562(14) 1 d PG A 1
C37A C -0.8270(10) 1.1428(8) -0.1544(6) 0.054(2) Uiso 0.562(14) 1 d PG A 1
H37A H -0.8389 1.1327 -0.1006 0.065 Uiso 0.562(14) 1 calc PR A 1
C38A C -0.7394(8) 1.2176(7) -0.1505(6) 0.053(3) Uiso 0.562(14) 1 d PG A 1
H38A H -0.6928 1.2576 -0.0942 0.064 Uiso 0.562(14) 1 calc PR A 1
C39A C -0.7217(8) 1.2327(8) -0.2308(8) 0.059(3) Uiso 0.562(14) 1 d PG A 1
C40A C -0.7915(10) 1.1730(9) -0.3150(6) 0.063(2) Uiso 0.562(14) 1 d PG A 1
H40A H -0.7796 1.1831 -0.3687 0.076 Uiso 0.562(14) 1 calc PR A 1
C41A C -0.8790(10) 1.0981(9) -0.3189(6) 0.054(2) Uiso 0.562(14) 1 d PG A 1
H41A H -0.9257 1.0582 -0.3752 0.065 Uiso 0.562(14) 1 calc PR A 1
C42A C -0.540(2) 1.336(2) -0.1802(19) 0.142(7) Uiso 0.562(14) 1 d P A 1
H42A H -0.5391 1.3711 -0.1202 0.213 Uiso 0.562(14) 1 calc PR A 1
H42B H -0.4962 1.3787 -0.2045 0.213 Uiso 0.562(14) 1 calc PR A 1
H42C H -0.5084 1.2798 -0.1768 0.213 Uiso 0.562(14) 1 calc PR A 1
O7B O -0.6256(15) 1.2853(12) -0.2698(13) 0.080(3) Uiso 0.438(14) 1 d P A 2
C36B C -0.8966(11) 1.0894(12) -0.2503(10) 0.0451(19) Uiso 0.438(14) 1 d PG A 2
C37B C -0.8118(12) 1.1422(11) -0.1711(8) 0.054(2) Uiso 0.438(14) 1 d PG A 2
H37B H -0.8148 1.1326 -0.1151 0.065 Uiso 0.438(14) 1 calc PR A 2
C38B C -0.7224(10) 1.2095(10) -0.1758(9) 0.053(3) Uiso 0.438(14) 1 d PG A 2
H38B H -0.6657 1.2449 -0.1229 0.064 Uiso 0.438(14) 1 calc PR A 2
C39B C -0.7179(10) 1.2240(10) -0.2596(10) 0.059(3) Uiso 0.438(14) 1 d PG A 2
C40B C -0.8027(13) 1.1711(12) -0.3387(8) 0.063(2) Uiso 0.438(14) 1 d PG A 2
H40B H -0.7996 1.1808 -0.3948 0.076 Uiso 0.438(14) 1 calc PR A 2
C41B C -0.8920(12) 1.1038(12) -0.3341(8) 0.054(2) Uiso 0.438(14) 1 d PG A 2
H41B H -0.9487 1.0685 -0.3870 0.065 Uiso 0.438(14) 1 calc PR A 2
C42B C -0.547(3) 1.277(3) -0.252(3) 0.142(7) Uiso 0.438(14) 1 d P A 2
H42D H -0.5077 1.3206 -0.1925 0.213 Uiso 0.438(14) 1 calc PR A 2
H42E H -0.5107 1.2914 -0.2957 0.213 Uiso 0.438(14) 1 calc PR A 2
H42F H -0.5490 1.2098 -0.2506 0.213 Uiso 0.438(14) 1 calc PR A 2
O8A O -1.029(2) 0.6779(18) 0.0807(16) 0.182(6) Uiso 0.542(6) 1 d P A 3
C43A C -1.0594(9) 0.8348(7) -0.1199(6) 0.045(2) Uiso 0.542(6) 1 d PG A 3
C44A C -0.9881(9) 0.8776(7) -0.0318(7) 0.081(4) Uiso 0.542(6) 1 d PG A 3
H44A H -0.9442 0.9412 -0.0163 0.098 Uiso 0.542(6) 1 calc PR A 3
C45A C -0.9823(10) 0.8252(10) 0.0330(6) 0.104(4) Uiso 0.542(6) 1 d PG A 3
H45A H -0.9346 0.8539 0.0919 0.125 Uiso 0.542(6) 1 calc PR A 3
C46A C -1.0479(12) 0.7301(9) 0.0098(8) 0.102(5) Uiso 0.542(6) 1 d PG A 3
C47A C -1.1192(11) 0.6873(7) -0.0782(10) 0.117(5) Uiso 0.542(6) 1 d PG A 3
H47A H -1.1631 0.6237 -0.0938 0.140 Uiso 0.542(6) 1 calc PR A 3
C48A C -1.1250(9) 0.7397(8) -0.1431(7) 0.102(5) Uiso 0.542(6) 1 d PG A 3
H48A H -1.1727 0.7111 -0.2020 0.123 Uiso 0.542(6) 1 calc PR A 3
C49A C -1.126(5) 0.585(4) 0.063(4) 0.31(2) Uiso 0.542(6) 1 d P A 3
H49A H -1.1922 0.5902 0.0209 0.463 Uiso 0.542(6) 1 calc PR A 3
H49B H -1.1405 0.5819 0.1194 0.463 Uiso 0.542(6) 1 calc PR A 3
H49C H -1.1042 0.5263 0.0371 0.463 Uiso 0.542(6) 1 calc PR A 3
O8B O -0.9914(14) 0.633(2) 0.0344(19) 0.182(6) Uiso 0.458(6) 1 d PD A 4
C43B C -1.0211(11) 0.8387(9) -0.1279(7) 0.045(2) Uiso 0.458(6) 1 d PG A 4
C44B C -1.0435(11) 0.8598(9) -0.0440(8) 0.081(4) Uiso 0.458(6) 1 d PG A 4
H44B H -1.0813 0.9088 -0.0296 0.098 Uiso 0.458(6) 1 calc PR A 4
C45B C -1.0095(13) 0.8078(11) 0.0182(7) 0.104(4) Uiso 0.458(6) 1 d PG A 4
H45B H -1.0245 0.8219 0.0743 0.125 Uiso 0.458(6) 1 calc PR A 4
C46B C -0.9530(14) 0.7346(11) -0.0033(10) 0.102(5) Uiso 0.458(6) 1 d PGD A 4
C47B C -0.9306(12) 0.7135(10) -0.0872(11) 0.117(5) Uiso 0.458(6) 1 d PG A 4
H47B H -0.8928 0.6645 -0.1016 0.140 Uiso 0.458(6) 1 calc PR A 4
C48B C -0.9646(12) 0.7655(10) -0.1494(8) 0.102(5) Uiso 0.458(6) 1 d PG A 4
H48B H -0.9496 0.7513 -0.2055 0.123 Uiso 0.458(6) 1 calc PR A 4
C49B C -0.885(3) 0.595(3) 0.065(4) 0.31(2) Uiso 0.458(6) 1 d PD A 4
H49D H -0.8885 0.5349 0.0203 0.463 Uiso 0.458(6) 1 calc PR A 4
H49E H -0.8803 0.5815 0.1230 0.463 Uiso 0.458(6) 1 calc PR A 4
H49F H -0.8205 0.6436 0.0705 0.463 Uiso 0.458(6) 1 calc PR A 4
C50 C -0.7583(15) 0.6558(12) -0.0584(9) 0.104(7) Uiso 0.50 1 d PG B 5
C51 C -0.6761(13) 0.6098(15) -0.0796(13) 0.126(8) Uiso 0.50 1 d PG B 5
H51 H -0.6096 0.6183 -0.0349 0.152 Uiso 0.50 1 calc PR B 5
C52 C -0.6935(17) 0.5510(18) -0.1678(15) 0.50(8) Uiso 0.50 1 d PG B 5
H52 H -0.6386 0.5202 -0.1820 0.595 Uiso 0.50 1 calc PR B 5
C53 C -0.793(2) 0.5382(16) -0.2347(11) 0.105(9) Uiso 0.50 1 d PG B 5
H53 H -0.8046 0.4989 -0.2937 0.126 Uiso 0.50 1 calc PR B 5
C54 C -0.8752(14) 0.5843(15) -0.2135(11) 0.148(10) Uiso 0.50 1 d PG B 5
H54 H -0.9418 0.5758 -0.2583 0.178 Uiso 0.50 1 calc PR B 5
C55 C -0.8578(13) 0.6431(13) -0.1253(12) 0.134(9) Uiso 0.50 1 d PG B 5
H55 H -0.9128 0.6739 -0.1111 0.160 Uiso 0.50 1 calc PR B 5
C56 C -0.7497(17) 0.6896(16) 0.0487(14) 0.099(6) Uiso 0.50 1 d P B 5
H56A H -0.7144 0.6469 0.0790 0.149 Uiso 0.50 1 calc PR B 5
H56B H -0.8232 0.6857 0.0556 0.149 Uiso 0.50 1 calc PR B 5
H56C H -0.7065 0.7563 0.0752 0.149 Uiso 0.50 1 calc PR B 5
C57 C -0.840(2) 0.5362(17) -0.2590(15) 0.087(6) Uiso 0.50 1 d P C 6
C58 C -0.810(3) 0.500(3) -0.217(2) 0.142(11) Uiso 0.50 1 d P C 6
C59 C -0.700(3) 0.558(2) -0.180(2) 0.148(13) Uiso 0.50 1 d P C 6
C60 C -0.573(3) 0.570(2) -0.174(2) 0.155(11) Uiso 0.50 1 d P C 6
C61 C -0.749(4) 0.485(3) -0.096(3) 0.116(13) Uiso 0.30 1 d P . 6
C62 C -0.551(7) 0.551(7) -0.084(6) 0.17(3) Uiso 0.20 1 d P C 6
C63 C -0.356(4) 0.571(3) -0.074(3) 0.153(12) Uiso 0.50 1 d P C 6
C64 C -0.280(3) 0.615(2) -0.0565(19) 0.124(9) Uiso 0.50 1 d P C 6
C65 C -0.410(3) 0.573(2) -0.118(2) 0.127(9) Uiso 0.50 1 d P C 6
C66 C -0.318(5) 0.520(4) 0.012(4) 0.27(2) Uiso 0.50 1 d P . 6
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_site_symmetry_1
_geom_angle_publ_flag
Mo2 Mo1 N3 93.04(14) . y
Mo2 Mo1 O1 91.56(12) . y
N3 Mo1 O1 175.40(18) . y
Mo2 Mo1 N1 92.97(14) . y
N3 Mo1 N1 90.04(19) . y
O1 Mo1 N1 89.91(17) . y
Mo2 Mo1 N5 92.68(15) . y
N3 Mo1 N5 92.51(19) . y
O1 Mo1 N5 87.09(18) . y
N1 Mo1 N5 173.7(2) . y
Mo1 Mo2 O2 92.56(12) . y
Mo1 Mo2 N4 92.68(14) . y
O2 Mo2 N4 174.36(18) . y
Mo1 Mo2 N6 92.90(16) . y
O2 Mo2 N6 86.33(18) . y
N4 Mo2 N6 91.3(2) . y
Mo1 Mo2 N2 92.40(15) . y
O2 Mo2 N2 88.18(18) . y
N4 Mo2 N2 93.67(19) . y
N6 Mo2 N2 172.5(2) . y
C1 O1 Mo1 116.8(4) . y
C1 O2 Mo2 117.1(4) . y
C31 O6 C34 116.9(7) . n
C5 N1 C6A 119.0(9) . y
C5 N1 C6B 120.7(8) . y
C6A N1 C6B 6.1(15) . y
C5 N1 Mo1 117.0(4) . y
C6A N1 Mo1 124.0(9) . y
C6B N1 Mo1 122.2(7) . y
C5 N2 C13B 116.4(6) . y
C5 N2 C13A 121.8(8) . y
C13B N2 C13A 6.3(8) . y
C5 N2 Mo2 117.2(4) . y
C13B N2 Mo2 126.3(5) . y
C13A N2 Mo2 120.8(7) . y
C20 N3 C21B 116.4(8) . y
C20 N3 C21A 122.4(9) . y
C21B N3 C21A 11.3(13) . y
C20 N3 Mo1 117.0(4) . y
C21B N3 Mo1 125.8(8) . y
C21A N3 Mo1 120.6(9) . y
C20 N4 C28 118.1(5) . y
C20 N4 Mo2 117.3(4) . y
C28 N4 Mo2 124.0(4) . y
C35 N5 C36A 115.9(7) . y
C35 N5 C36B 123.2(8) . y
C36A N5 C36B 7.6(10) . y
C35 N5 Mo1 116.8(5) . y
C36A N5 Mo1 127.3(6) . y
C36B N5 Mo1 120.0(7) . y
C35 N6 C43B 107.8(7) . y
C35 N6 C43A 124.7(6) . y
C43B N6 C43A 21.0(6) . y
C35 N6 Mo2 117.9(5) . y
C43B N6 Mo2 132.1(7) . y
C43A N6 Mo2 117.4(5) . y
O2 C1 O1 121.8(5) . y
O2 C1 C2 118.9(6) . y
O1 C1 C2 119.2(6) . y
C3 C2 C1 123.8(6) . y
C2 C3 C4 126.0(7) . y
C4 C4 C3 123.5(9) 2_364 y
N2 C5 N1 120.2(6) . y
C9A O3A C12A 118.7(14) . n
C7A C6A C11A 120.0 . n
C7A C6A N1 115.8(12) . n
C11A C6A N1 124.2(12) . n
C8A C7A C6A 120.0 . n
C9A C8A C7A 120.0 . n
O3A C9A C8A 124.9(12) . n
O3A C9A C10A 114.9(12) . n
C8A C9A C10A 120.0 . n
C11A C10A C9A 120.0 . n
C10A C11A C6A 120.0 . n
C9B O3B C12B 118.1(12) . n
C7B C6B C11B 120.0 . n
C7B C6B N1 117.7(10) . n
C11B C6B N1 122.3(10) . n
C8B C7B C6B 120.0 . n
C9B C8B C7B 120.0 . n
O3B C9B C8B 124.0(10) . n
O3B C9B C10B 116.0(10) . n
C8B C9B C10B 120.0 . n
C11B C10B C9B 120.0 . n
C10B C11B C6B 120.0 . n
C19A O4A C16A 112.4(17) . n
C14A C13A C18A 120.0 . n
C14A C13A N2 120.5(9) . n
C18A C13A N2 119.5(9) . n
C13A C14A C15A 120.0 . n
C14A C15A C16A 120.0 . n
C17A C16A C15A 120.0 . n
C17A C16A O4A 106.0(13) . n
C15A C16A O4A 133.7(13) . n
C16A C17A C18A 120.0 . n
C17A C18A C13A 120.0 . n
C16B O4B C19B 120.9(12) . n
C14B C13B C18B 120.0 . n
C14B C13B N2 114.8(7) . n
C18B C13B N2 125.2(7) . n
C15B C14B C13B 120.0 . n
C16B C15B C14B 120.0 . n
C15B C16B C17B 120.0 . n
C15B C16B O4B 118.4(9) . n
C17B C16B O4B 121.1(9) . n
C18B C17B C16B 120.0 . n
C17B C18B C13B 120.0 . n
N4 C20 N3 120.0(6) . y
C27A O5A C24A 119.2(16) . n
C26A C21A C22A 123(2) . n
C26A C21A N3 122.7(18) . n
C22A C21A N3 113.6(19) . n
C21A C22A C23A 113(2) . n
C24A C23A C22A 118(2) . n
C25A C24A C23A 124(2) . n
C25A C24A O5A 116.8(19) . n
C23A C24A O5A 119.2(16) . n
C24A C25A C26A 120(2) . n
C21A C26A C25A 121(2) . n
C24B O5B C27B 116.1(13) . n
C22B C21B N3 130.8(16) . n
C22B C21B C26B 113.3(17) . n
N3 C21B C26B 115.4(13) . n
C23B C22B C21B 127(2) . n
C22B C23B C24B 119.2(16) . n
O5B C24B C25B 114.2(15) . n
O5B C24B C23B 127.2(13) . n
C25B C24B C23B 118.6(15) . n
C26B C25B C24B 119.4(18) . n
C25B C26B C21B 122.1(17) . n
C29 C28 C33 118.1(7) . n
C29 C28 N4 123.0(6) . n
C33 C28 N4 119.0(6) . n
C28 C29 C30 121.7(7) . n
C31 C30 C29 119.0(7) . n
C30 C31 C32 119.9(7) . n
C30 C31 O6 124.6(7) . n
C32 C31 O6 115.5(7) . n
C31 C32 C33 120.9(8) . n
C32 C33 C28 120.3(7) . n
N6 C35 N5 119.7(6) . y
C42A O7A C39A 128.2(17) . n
N5 C36A C37A 123.1(8) . n
N5 C36A C41A 116.8(8) . n
C37A C36A C41A 120.0 . n
C36A C37A C38A 120.0 . n
C37A C38A C39A 120.0 . n
O7A C39A C40A 117.4(8) . n
O7A C39A C38A 122.6(8) . n
C40A C39A C38A 120.0 . n
C41A C40A C39A 120.0 . n
C40A C41A C36A 120.0 . n
C42B O7B C39B 124(3) . n
C37B C36B C41B 120.0 . n
C37B C36B N5 120.6(9) . n
C41B C36B N5 119.2(9) . n
C36B C37B C38B 120.0 . n
C39B C38B C37B 120.0 . n
C38B C39B C40B 120.0 . n
C38B C39B O7B 122.6(10) . n
C40B C39B O7B 117.2(10) . n
C39B C40B C41B 120.0 . n
C40B C41B C36B 120.0 . n
C46A O8A C49A 114(3) . n
C44A C43A C48A 120.0 . n
C44A C43A N6 118.1(7) . n
C48A C43A N6 121.9(7) . n
C43A C44A C45A 120.0 . n
C46A C45A C44A 120.0 . n
C47A C46A C45A 120.0 . n
C47A C46A O8A 123.9(13) . n
C45A C46A O8A 115.9(13) . n
C46A C47A C48A 120.0 . n
C47A C48A C43A 120.0 . n
C49B O8B C46B 107.3(14) . n
C44B C43B C48B 120.0 . n
C44B C43B N6 115.8(9) . n
C48B C43B N6 124.1(9) . n
C45B C44B C43B 120.0 . n
C44B C45B C46B 120.0 . n
C45B C46B C47B 120.0 . n
C45B C46B O8B 113.3(12) . n
C47B C46B O8B 115.1(13) . n
C46B C47B C48B 120.0 . n
C47B C48B C43B 120.0 . n
C51 C50 C55 120.0 . n
C51 C50 C56 115.5(14) . n
C55 C50 C56 121.2(14) . n
C50 C51 C52 120.0 . n
C51 C52 C53 120.0 . n
C54 C53 C52 120.0 . n
C53 C54 C55 120.0 . n
C54 C55 C50 120.0 . n
C58 C57 C59 49(3) . n
C57 C58 C59 100(4) . n
C57 C58 C61 154(3) . n
C59 C58 C61 71(2) . n
C58 C59 C60 149(3) . n
C58 C59 C57 31.3(18) . n
C60 C59 C57 143(3) . n
C58 C59 C61 67(2) . n
C60 C59 C61 115(3) . n
C57 C59 C61 96(2) . n
C62 C60 C59 90(4) . n
C66 C61 C58 168(4) 2_465 n
C66 C61 C59 126(4) 2_465 n
C58 C61 C59 42.0(16) . n
C60 C62 C65 70(4) . n
C65 C63 C64 122(6) . n
C65 C63 C66 146(6) . n
C64 C63 C66 92(4) . n
C63 C64 C65 27(3) . n
C63 C64 C66 58(3) . n
C65 C64 C66 84(3) . n
C63 C65 C64 31(3) . n
C63 C65 C62 109(5) . n
C64 C65 C62 132(3) . n
C61 C66 C63 156(5) 2_465 n
C61 C66 C64 126(4) 2_465 n
C63 C66 C64 30.2(17) . n
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 2.0862(8) . y
Mo1 N3 2.127(5) . y
Mo1 O1 2.149(4) . y
Mo1 N1 2.151(5) . y
Mo1 N5 2.155(5) . y
Mo2 O2 2.128(4) . y
Mo2 N4 2.132(5) . y
Mo2 N6 2.132(5) . y
Mo2 N2 2.161(5) . y
O1 C1 1.285(7) . y
O2 C1 1.278(8) . y
O6 C31 1.381(8) . n
O6 C34 1.432(9) . n
N1 C5 1.324(8) . y
N1 C6A 1.420(14) . y
N1 C6B 1.455(12) . y
N2 C5 1.318(8) . y
N2 C13B 1.438(9) . y
N2 C13A 1.440(11) . y
N3 C20 1.333(8) . y
N3 C21B 1.365(18) . y
N3 C21A 1.52(2) . y
N4 C20 1.322(8) . y
N4 C28 1.425(8) . y
N5 C35 1.330(9) . y
N5 C36A 1.379(10) . y
N5 C36B 1.498(12) . y
N6 C35 1.325(9) . y
N6 C43B 1.393(11) . y
N6 C43A 1.476(10) . y
C1 C2 1.466(9) . y
C2 C3 1.331(9) . y
C3 C4 1.436(9) . y
C4 C4 1.334(13) 2_364 y
O3A C9A 1.373(17) . n
O3A C12A 1.41(2) . n
C6A C7A 1.3900 . n
C6A C11A 1.3900 . n
C7A C8A 1.3900 . n
C8A C9A 1.3900 . n
C9A C10A 1.3900 . n
C10A C11A 1.3900 . n
O3B C9B 1.383(14) . n
O3B C12B 1.404(19) . n
C6B C7B 1.3900 . n
C6B C11B 1.3900 . n
C7B C8B 1.3900 . n
C8B C9B 1.3900 . n
C9B C10B 1.3900 . n
C10B C11B 1.3900 . n
O4A C19A 1.31(3) . n
O4A C16A 1.42(2) . n
C13A C14A 1.3900 . n
C13A C18A 1.3900 . n
C14A C15A 1.3900 . n
C15A C16A 1.3900 . n
C16A C17A 1.3900 . n
C17A C18A 1.3900 . n
O4B C16B 1.398(15) . n
O4B C19B 1.44(2) . n
C13B C14B 1.3900 . n
C13B C18B 1.3900 . n
C14B C15B 1.3900 . n
C15B C16B 1.3900 . n
C16B C17B 1.3900 . n
C17B C18B 1.3900 . n
O5A C27A 1.31(2) . n
O5A C24A 1.45(2) . n
C21A C26A 1.26(3) . n
C21A C22A 1.40(4) . n
C22A C23A 1.51(4) . n
C23A C24A 1.30(3) . n
C24A C25A 1.28(3) . n
C25A C26A 1.38(3) . n
O5B C24B 1.368(18) . n
O5B C27B 1.383(18) . n
C21B C22B 1.35(3) . n
C21B C26B 1.50(3) . n
C22B C23B 1.34(3) . n
C23B C24B 1.43(2) . n
C24B C25B 1.41(2) . n
C25B C26B 1.36(2) . n
C28 C29 1.382(9) . n
C28 C33 1.385(10) . n
C29 C30 1.394(10) . n
C30 C31 1.371(10) . n
C31 C32 1.373(10) . n
C32 C33 1.380(10) . n
O7A C42A 1.25(3) . n
O7A C39A 1.384(14) . n
C36A C37A 1.3900 . n
C36A C41A 1.3900 . n
C37A C38A 1.3900 . n
C38A C39A 1.3900 . n
C39A C40A 1.3900 . n
C40A C41A 1.3900 . n
O7B C42B 1.00(3) . n
O7B C39B 1.410(19) . n
C36B C37B 1.3900 . n
C36B C41B 1.3900 . n
C37B C38B 1.3900 . n
C38B C39B 1.3900 . n
C39B C40B 1.3900 . n
C40B C41B 1.3900 . n
O8A C46A 1.47(2) . n
O8A C49A 1.57(5) . n
C43A C44A 1.3900 . n
C43A C48A 1.3900 . n
C44A C45A 1.3900 . n
C45A C46A 1.3900 . n
C46A C47A 1.3900 . n
C47A C48A 1.3900 . n
O8B C49B 1.551(2) . n
O8B C46B 1.74(3) . n
C43B C44B 1.3900 . n
C43B C48B 1.3900 . n
C44B C45B 1.3900 . n
C45B C46B 1.3900 . n
C46B C47B 1.3900 . n
C47B C48B 1.3900 . n
C50 C51 1.3900 . n
C50 C55 1.3900 . n
C50 C56 1.61(2) . n
C51 C52 1.3900 . n
C52 C53 1.3900 . n
C53 C54 1.3900 . n
C54 C55 1.3900 . n
C57 C58 0.97(4) . n
C57 C59 1.85(4) . n
C58 C59 1.41(4) . n
C58 C61 1.94(5) . n
C59 C60 1.57(4) . n
C59 C61 2.00(5) . n
C60 C62 1.47(9) . n
C61 C66 1.41(6) 2_465 n
C62 C65 1.99(9) . n
C63 C65 0.86(4) . n
C63 C64 1.00(4) . n
C63 C66 1.68(6) . n
C64 C65 1.63(4) . n
C64 C66 1.99(6) . n
C66 C61 1.41(6) 2_465 n
