#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:37:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178908 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/37/4113712.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_4113712
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
' C100 H98 Mo4 N12 O16, (C6 H14), (C6 H4 Cl2)'
_chemical_formula_sum            'C112 H116 Cl2 Mo4 N12 O16'
_chemical_formula_weight         2340.83
_chemical_name_systematic
; Bis(dimolybdenum(II)(N,N'-di-p-anisylformamidinate)3)
(μ-deca-trans,trans,trans,trans-2,4,6,8-tetraene-1,10-dioate) 
mono(C₆H₁₄) mono(C₆H₄Cl₂) disolvate
;
_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                98.0810(10)
_cell_angle_beta                 105.7150(10)
_cell_angle_gamma                104.3500(10)
_cell_formula_units_Z            1
_cell_length_a                   12.6901(10)
_cell_length_b                   15.0798(12)
_cell_length_c                   15.4836(12)
_cell_measurement_reflns_used    5961
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.47
_cell_volume                     2693.9(4)
_computing_cell_refinement       'SAINT V. 6.22'
_computing_data_collection       'SMART V. 5.618'
_computing_data_reduction        'SAINT V. 6.22'
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15943
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.77
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_T_max  0.9841
_exptl_absorpt_correction_T_min  0.8282
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       plate
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.261
_refine_diff_density_min         -0.760
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         9379
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.206
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0920P)²+2.7802P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1703
_reflns_number_gt                6530
_reflns_number_total             9379
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja029101isi20030123_021228_19.cif
_cod_data_source_block           xl
_cod_database_code               4113712
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 0.78765(4) 0.71419(3) 0.38585(3) 0.03527(16) Uani 1 1 d . A .
Mo2 Mo 0.85351(4) 0.65211(3) 0.49231(3) 0.03200(15) Uani 1 1 d . A .
O1 O 0.8486(3) 0.6390(3) 0.2939(2) 0.0388(9) Uani 1 1 d . . .
O2 O 0.9188(3) 0.5704(2) 0.4064(2) 0.0340(8) Uani 1 1 d . . .
O5 O 0.5075(4) 1.0582(4) 0.3461(4) 0.0748(15) Uani 1 1 d . A .
N1 N 0.9455(4) 0.8222(3) 0.4168(3) 0.0403(11) Uani 1 1 d . . .
N2 N 1.0195(4) 0.7557(3) 0.5346(3) 0.0366(10) Uani 1 1 d . . .
N3 N 0.7252(4) 0.7983(3) 0.4699(3) 0.0375(11) Uani 1 1 d . . .
N4 N 0.7943(4) 0.7272(3) 0.5861(3) 0.0358(10) Uani 1 1 d . . .
N5 N 0.6299(4) 0.6016(3) 0.3309(3) 0.0398(11) Uani 1 1 d . . .
N6 N 0.6990(4) 0.5360(3) 0.4508(3) 0.0357(10) Uani 1 1 d . . .
C1 C 0.9043(5) 0.5839(4) 0.3247(3) 0.0353(12) Uani 1 1 d . . .
C2 C 0.9529(5) 0.5358(4) 0.2648(4) 0.0401(13) Uani 1 1 d . . .
H2 H 0.9910 0.4933 0.2863 0.048 Uiso 1 1 calc R . .
C3 C 0.9456(5) 0.5497(4) 0.1808(4) 0.0434(14) Uani 1 1 d . . .
H3 H 0.9050 0.5912 0.1605 0.052 Uiso 1 1 calc R . .
C4 C 0.9934(5) 0.5078(4) 0.1180(4) 0.0475(15) Uani 1 1 d . . .
H4 H 1.0387 0.4695 0.1384 0.057 Uiso 1 1 calc R . .
C5 C 0.9773(5) 0.5200(5) 0.0315(4) 0.0486(15) Uani 1 1 d . . .
H5 H 0.9318 0.5585 0.0117 0.058 Uiso 1 1 calc R . .
C6 C 1.0335(5) 0.8187(4) 0.4835(4) 0.0424(13) Uiso 1 1 d . A .
H6 H 1.1066 0.8610 0.4950 0.051 Uiso 1 1 calc R . .
O3A O 1.0738(9) 1.0605(7) 0.1928(7) 0.091(3) Uiso 0.574(4) 1 d P A 1
C7A C 0.9830(6) 0.8827(5) 0.3595(5) 0.0391(18) Uiso 0.574(4) 1 d PG A 1
C8A C 0.9701(6) 0.9721(5) 0.3690(4) 0.046(2) Uiso 0.574(4) 1 d PG A 1
H8A H 0.9398 0.9937 0.4141 0.056 Uiso 0.574(4) 1 calc PR A 1
C9A C 1.0019(7) 1.0296(4) 0.3119(5) 0.0569(19) Uiso 0.574(4) 1 d PG A 1
H9A H 0.9931 1.0900 0.3183 0.068 Uiso 0.574(4) 1 calc PR A 1
C10A C 1.0466(7) 0.9977(5) 0.2452(5) 0.058(2) Uiso 0.574(4) 1 d PG A 1
C11A C 1.0595(7) 0.9083(5) 0.2357(4) 0.070(3) Uiso 0.574(4) 1 d PG A 1
H11A H 1.0898 0.8867 0.1906 0.085 Uiso 0.574(4) 1 calc PR A 1
C12A C 1.0277(7) 0.8508(4) 0.2929(5) 0.058(2) Uiso 0.574(4) 1 d PG A 1
H12A H 1.0365 0.7904 0.2864 0.070 Uiso 0.574(4) 1 calc PR A 1
C13A C 1.1114(18) 1.0306(15) 0.1178(14) 0.123(5) Uiso 0.574(4) 1 d P A 1
H13A H 1.1911 1.0323 0.1410 0.184 Uiso 0.574(4) 1 calc PR A 1
H13B H 1.1038 1.0722 0.0755 0.184 Uiso 0.574(4) 1 calc PR A 1
H13C H 1.0647 0.9670 0.0858 0.184 Uiso 0.574(4) 1 calc PR A 1
O3B O 0.9426(6) 1.0801(9) 0.1861(9) 0.086(4) Uiso 0.426(4) 1 d PD A 2
C7B C 0.9431(9) 0.8860(6) 0.3543(6) 0.0391(18) Uiso 0.426(4) 1 d PG A 2
C8B C 1.0153(8) 0.9778(7) 0.3872(5) 0.046(2) Uiso 0.426(4) 1 d PG A 2
H8B H 1.0650 0.9971 0.4482 0.056 Uiso 0.426(4) 1 calc PR A 2
C9B C 1.0139(9) 1.0409(5) 0.3299(7) 0.0569(19) Uiso 0.426(4) 1 d PG A 2
H9B H 1.0627 1.1029 0.3521 0.068 Uiso 0.426(4) 1 calc PR A 2
C10B C 0.9404(9) 1.0123(7) 0.2397(7) 0.058(2) Uiso 0.426(4) 1 d PG A 2
C11B C 0.8683(9) 0.9206(7) 0.2068(5) 0.070(3) Uiso 0.426(4) 1 d PG A 2
H11B H 0.8186 0.9013 0.1458 0.085 Uiso 0.426(4) 1 calc PR A 2
C12B C 0.8696(8) 0.8575(6) 0.2641(6) 0.058(2) Uiso 0.426(4) 1 d PG A 2
H12B H 0.8209 0.7954 0.2419 0.070 Uiso 0.426(4) 1 calc PR A 2
C13B C 0.8563(18) 1.0515(19) 0.0941(10) 0.123(5) Uiso 0.426(4) 1 d PD A 2
H13D H 0.8829 1.0159 0.0518 0.184 Uiso 0.426(4) 1 calc PR A 2
H13E H 0.8448 1.1069 0.0727 0.184 Uiso 0.426(4) 1 calc PR A 2
H13F H 0.7845 1.0129 0.0971 0.184 Uiso 0.426(4) 1 calc PR A 2
Cl1S Cl 0.7921(9) 0.9411(7) -0.1903(7) 0.188(3) Uiso 0.50 1 d P B 3
Cl2S Cl 0.5876(8) 1.1622(7) -0.0636(6) 0.195(4) Uiso 0.50 1 d P B 3
C1S C 0.6962(10) 1.0697(8) -0.1232(9) 0.098(6) Uiso 0.50 1 d PG B 3
C2S C 0.7038(10) 1.1586(10) -0.0779(9) 0.101(6) Uiso 0.50 1 d PG B 3
C3S C 0.8051(13) 1.2316(7) -0.0551(9) 0.089(5) Uiso 0.50 1 d PG B 3
C4S C 0.8988(10) 1.2157(9) -0.0776(10) 0.128(8) Uiso 0.50 1 d PG B 3
C5S C 0.8911(10) 1.1268(11) -0.1228(10) 0.110(7) Uiso 0.50 1 d PG B 3
C6S C 0.7898(13) 1.0538(8) -0.1456(9) 0.107(6) Uiso 0.50 1 d PG B 3
C7S C 0.704(3) 0.910(3) 0.128(2) 0.106(10) Uiso 0.30 1 d P . 4
C8S C 0.7507(17) 0.9757(15) 0.0972(13) 0.114(6) Uiso 0.60 1 d P C 4
C9S C 0.720(3) 1.043(3) 0.043(2) 0.136(11) Uiso 0.40 1 d P C 4
C10S C 0.776(3) 1.118(2) 0.026(2) 0.124(9) Uiso 0.40 1 d P C 4
C11S C 0.627(4) 1.064(3) 0.002(3) 0.142(15) Uiso 0.30 1 d P C 4
C12S C 0.763(4) 1.214(3) -0.021(3) 0.173(15) Uiso 0.40 1 d P C 4
C13S C 0.4372(13) 1.1195(10) -0.0893(10) 0.085(4) Uiso 0.60 1 d P . 4
C14 C 1.1180(5) 0.7561(4) 0.6057(4) 0.0411(14) Uani 1 1 d . A .
C15 C 1.1981(6) 0.8382(5) 0.6624(4) 0.0524(16) Uani 1 1 d . . .
H15 H 1.1863 0.8963 0.6557 0.063 Uiso 1 1 calc R A .
C16 C 1.2947(6) 0.8359(5) 0.7283(4) 0.0611(18) Uani 1 1 d . A .
H16 H 1.3485 0.8920 0.7664 0.073 Uiso 1 1 calc R . .
C17 C 1.3116(6) 0.7502(6) 0.7379(5) 0.0627(19) Uani 1 1 d . . .
C18 C 1.2325(6) 0.6688(5) 0.6853(5) 0.0590(17) Uani 1 1 d . A .
H18 H 1.2437 0.6108 0.6936 0.071 Uiso 1 1 calc R . .
C19 C 1.1367(5) 0.6714(4) 0.6205(4) 0.0473(15) Uani 1 1 d . . .
H19 H 1.0818 0.6147 0.5850 0.057 Uiso 1 1 calc R A .
O4A O 1.4160(8) 0.7373(7) 0.7924(7) 0.0638(19) Uiso 0.69(2) 1 d P A 1
C20A C 1.5022(14) 0.8168(12) 0.8445(11) 0.089(4) Uiso 0.69(2) 1 d P A 1
H20A H 1.5314 0.8529 0.8043 0.134 Uiso 0.69(2) 1 calc PR A 1
H20B H 1.5638 0.7993 0.8838 0.134 Uiso 0.69(2) 1 calc PR A 1
H20C H 1.4724 0.8545 0.8822 0.134 Uiso 0.69(2) 1 calc PR A 1
O4B O 1.3976(17) 0.7554(15) 0.8183(16) 0.0638(19) Uiso 0.31(2) 1 d P A 2
C20B C 1.486(3) 0.846(3) 0.867(3) 0.089(4) Uiso 0.31(2) 1 d P A 2
H20D H 1.5198 0.8730 0.8239 0.134 Uiso 0.31(2) 1 calc PR A 2
H20E H 1.5450 0.8356 0.9157 0.134 Uiso 0.31(2) 1 calc PR A 2
H20F H 1.4508 0.8884 0.8932 0.134 Uiso 0.31(2) 1 calc PR A 2
C21 C 0.7398(5) 0.7873(4) 0.5558(4) 0.0391(13) Uani 1 1 d . A .
H21 H 0.7118 0.8219 0.5949 0.047 Uiso 1 1 calc R . .
C22 C 0.6749(5) 0.8690(4) 0.4418(4) 0.0422(14) Uani 1 1 d . A .
C23 C 0.6922(6) 0.9533(4) 0.4999(4) 0.0525(16) Uani 1 1 d . . .
H23 H 0.7417 0.9667 0.5606 0.063 Uiso 1 1 calc R A .
C24 C 0.6386(6) 1.0190(5) 0.4714(5) 0.0553(17) Uani 1 1 d . A .
H24 H 0.6500 1.0753 0.5125 0.066 Uiso 1 1 calc R . .
C25 C 0.5687(6) 0.9998(5) 0.3822(5) 0.0543(17) Uani 1 1 d . . .
C26 C 0.5539(6) 0.9180(5) 0.3220(5) 0.0576(17) Uani 1 1 d . A .
H26 H 0.5077 0.9067 0.2604 0.069 Uiso 1 1 calc R . .
C27 C 0.6061(6) 0.8520(5) 0.3509(4) 0.0523(16) Uani 1 1 d . . .
H27 H 0.5951 0.7962 0.3093 0.063 Uiso 1 1 calc R A .
C28 C 0.5323(8) 1.1491(5) 0.4042(6) 0.081(2) Uani 1 1 d . . .
H28A H 0.5115 1.1415 0.4591 0.122 Uiso 1 1 calc R A .
H28B H 0.4886 1.1852 0.3711 0.122 Uiso 1 1 calc R . .
H28C H 0.6136 1.1818 0.4215 0.122 Uiso 1 1 calc R . .
C29 C 0.8004(5) 0.7134(4) 0.6761(4) 0.0391(13) Uani 1 1 d . A .
C30 C 0.7068(6) 0.7027(5) 0.7076(4) 0.0537(17) Uani 1 1 d . . .
H30 H 0.6358 0.7023 0.6681 0.064 Uiso 1 1 calc R A .
C31 C 0.7169(7) 0.6925(5) 0.7969(5) 0.068(2) Uani 1 1 d . A .
H31 H 0.6529 0.6862 0.8177 0.082 Uiso 1 1 calc R . .
C32 C 0.8191(7) 0.6914(5) 0.8548(5) 0.067(2) Uani 1 1 d . . .
C33 C 0.9114(7) 0.6999(5) 0.8229(4) 0.0612(18) Uani 1 1 d . A .
H33 H 0.9817 0.6987 0.8622 0.073 Uiso 1 1 calc R . .
C34 C 0.9029(6) 0.7103(4) 0.7347(4) 0.0482(15) Uani 1 1 d . . .
H34 H 0.9669 0.7153 0.7140 0.058 Uiso 1 1 calc R A .
O6A O 0.8229(9) 0.6698(8) 0.9377(6) 0.0566(17) Uiso 0.590(15) 1 d P A 1
C35A C 0.7331(13) 0.6725(11) 0.9762(10) 0.065(3) Uiso 0.590(15) 1 d P A 1
H35A H 0.7097 0.7280 0.9671 0.098 Uiso 0.590(15) 1 calc PR A 1
H35B H 0.7604 0.6744 1.0415 0.098 Uiso 0.590(15) 1 calc PR A 1
H35C H 0.6681 0.6168 0.9460 0.098 Uiso 0.590(15) 1 calc PR A 1
O6B O 0.8652(14) 0.7036(11) 0.9551(9) 0.0566(17) Uiso 0.410(15) 1 d P A 2
C35B C 0.7863(19) 0.7137(16) 0.9988(14) 0.065(3) Uiso 0.410(15) 1 d P A 2
H35D H 0.7695 0.7723 0.9930 0.098 Uiso 0.410(15) 1 calc PR A 2
H35E H 0.8175 0.7141 1.0635 0.098 Uiso 0.410(15) 1 calc PR A 2
H35F H 0.7163 0.6618 0.9709 0.098 Uiso 0.410(15) 1 calc PR A 2
C36 C 0.6184(5) 0.5315(4) 0.3744(4) 0.0403(13) Uani 1 1 d . A .
H36 H 0.5529 0.4788 0.3507 0.048 Uiso 1 1 calc R . .
C37 C 0.5449(5) 0.5917(4) 0.2448(4) 0.0454(14) Uani 1 1 d . A .
C38 C 0.4301(6) 0.5592(6) 0.2301(5) 0.072(2) Uani 1 1 d . . .
H38 H 0.4035 0.5414 0.2781 0.087 Uiso 1 1 calc R A .
C39 C 0.3516(7) 0.5519(7) 0.1453(5) 0.088(3) Uani 1 1 d . A .
H39 H 0.2724 0.5294 0.1358 0.105 Uiso 1 1 calc R . .
C40 C 0.3913(7) 0.5783(6) 0.0741(5) 0.073(2) Uani 1 1 d . . .
C41 C 0.5042(6) 0.6116(5) 0.0887(4) 0.0621(19) Uani 1 1 d . A .
H41 H 0.5308 0.6303 0.0410 0.074 Uiso 1 1 calc R . .
C42 C 0.5811(6) 0.6187(5) 0.1725(4) 0.0532(16) Uani 1 1 d . . .
H42 H 0.6601 0.6423 0.1816 0.064 Uiso 1 1 calc R A .
O7A O 0.3124(9) 0.5507(10) -0.0154(8) 0.0618(18) Uiso 0.513(18) 1 d P A 1
C43A C 0.3500(16) 0.5869(14) -0.0863(12) 0.066(3) Uiso 0.513(18) 1 d P A 1
H43A H 0.3910 0.6534 -0.0640 0.099 Uiso 0.513(18) 1 calc PR A 1
H43B H 0.2840 0.5780 -0.1397 0.099 Uiso 0.513(18) 1 calc PR A 1
H43C H 0.4006 0.5539 -0.1033 0.099 Uiso 0.513(18) 1 calc PR A 1
O7B O 0.2985(10) 0.5849(11) 0.0012(8) 0.0618(18) Uiso 0.487(18) 1 d P A 2
C43B C 0.3309(17) 0.6138(14) -0.0726(13) 0.066(3) Uiso 0.487(18) 1 d P A 2
H43D H 0.3761 0.6794 -0.0537 0.099 Uiso 0.487(18) 1 calc PR A 2
H43E H 0.2628 0.6056 -0.1239 0.099 Uiso 0.487(18) 1 calc PR A 2
H43F H 0.3763 0.5762 -0.0913 0.099 Uiso 0.487(18) 1 calc PR A 2
C44 C 0.6839(5) 0.4622(4) 0.4982(3) 0.0362(12) Uani 1 1 d . A .
C45 C 0.5778(5) 0.4118(4) 0.5020(4) 0.0467(15) Uani 1 1 d . . .
H45 H 0.5114 0.4260 0.4713 0.056 Uiso 1 1 calc R A .
C46 C 0.5687(6) 0.3417(5) 0.5500(5) 0.064(2) Uani 1 1 d . A .
H46 H 0.4964 0.3091 0.5523 0.077 Uiso 1 1 calc R . .
C47 C 0.6649(6) 0.3188(5) 0.5949(5) 0.070(2) Uani 1 1 d . . .
C48 C 0.7701(6) 0.3681(5) 0.5926(5) 0.067(2) Uani 1 1 d . A .
H48 H 0.8363 0.3534 0.6230 0.081 Uiso 1 1 calc R . .
C49 C 0.7787(5) 0.4400(5) 0.5449(4) 0.0521(16) Uani 1 1 d . . .
H49 H 0.8515 0.4743 0.5448 0.063 Uiso 1 1 calc R A .
O8A O 0.6499(7) 0.2334(7) 0.6265(7) 0.0569(17) Uiso 0.562(11) 1 d P A 1
C50A C 0.7449(12) 0.2168(11) 0.6825(10) 0.071(3) Uiso 0.562(11) 1 d P A 1
H50A H 0.7877 0.1950 0.6452 0.106 Uiso 0.562(11) 1 calc PR A 1
H50B H 0.7202 0.1692 0.7150 0.106 Uiso 0.562(11) 1 calc PR A 1
H50C H 0.7935 0.2743 0.7267 0.106 Uiso 0.562(11) 1 calc PR A 1
O8B O 0.6413(10) 0.2669(9) 0.6571(9) 0.0569(17) Uiso 0.438(11) 1 d P A 2
C50B C 0.7300(16) 0.2529(14) 0.7188(13) 0.071(3) Uiso 0.438(11) 1 d P A 2
H50D H 0.7772 0.2296 0.6870 0.106 Uiso 0.438(11) 1 calc PR A 2
H50E H 0.7009 0.2073 0.7516 0.106 Uiso 0.438(11) 1 calc PR A 2
H50F H 0.7756 0.3118 0.7622 0.106 Uiso 0.438(11) 1 calc PR A 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_3
_geom_angle_publ_flag
Mo2 Mo1 O1 92.23(10) . y
Mo2 Mo1 N3 92.75(12) . y
O1 Mo1 N3 174.75(15) . y
Mo2 Mo1 N1 93.23(12) . y
O1 Mo1 N1 85.60(16) . y
N3 Mo1 N1 92.48(17) . y
Mo2 Mo1 N5 92.96(12) . y
O1 Mo1 N5 86.43(16) . y
N3 Mo1 N5 94.95(17) . y
N1 Mo1 N5 170.09(16) . y
Mo1 Mo2 N4 93.02(12) . y
Mo1 Mo2 O2 91.82(9) . y
N4 Mo2 O2 175.16(14) . y
Mo1 Mo2 N6 92.44(12) . y
N4 Mo2 N6 91.45(17) . y
O2 Mo2 N6 88.20(15) . y
Mo1 Mo2 N2 92.25(12) . y
N4 Mo2 N2 93.54(17) . y
O2 Mo2 N2 86.41(15) . y
N6 Mo2 N2 172.96(17) . y
C1 O1 Mo1 117.4(3) . y
C1 O2 Mo2 116.3(3) . y
C25 O5 C28 116.3(6) . n
C6 N1 C7A 111.0(5) . y
C6 N1 C7B 128.5(6) . y
C7A N1 C7B 20.1(5) . y
C6 N1 Mo1 117.2(4) . y
C7A N1 Mo1 128.9(4) . y
C7B N1 Mo1 114.0(5) . y
C6 N2 C14 117.4(5) . y
C6 N2 Mo2 116.7(4) . y
C14 N2 Mo2 125.6(3) . y
C21 N3 C22 118.3(5) . y
C21 N3 Mo1 117.3(4) . y
C22 N3 Mo1 124.3(3) . y
C21 N4 C29 117.3(4) . y
C21 N4 Mo2 117.2(3) . y
C29 N4 Mo2 125.3(3) . y
C36 N5 C37 118.6(5) . y
C36 N5 Mo1 116.9(4) . y
C37 N5 Mo1 123.9(4) . y
C36 N6 C44 119.4(5) . y
C36 N6 Mo2 117.4(4) . y
C44 N6 Mo2 123.1(4) . y
O1 C1 O2 122.2(5) . y
O1 C1 C2 118.5(5) . y
O2 C1 C2 119.3(5) . y
C3 C2 C1 122.6(5) . y
C2 C3 C4 126.6(6) . y
C5 C4 C3 124.0(6) . y
C4 C5 C5 125.3(8) 2_765 y
N1 C6 N2 120.3(5) . y
C10A O3A C13A 118.2(12) . n
C8A C7A C12A 120.0 . n
C8A C7A N1 119.6(5) . n
C12A C7A N1 120.4(5) . n
C9A C8A C7A 120.0 . n
C10A C9A C8A 120.0 . n
O3A C10A C9A 114.5(7) . n
O3A C10A C11A 125.5(7) . n
C9A C10A C11A 120.0 . n
C12A C11A C10A 120.0 . n
C11A C12A C7A 120.0 . n
C10B O3B C13B 116.2(15) . n
C8B C7B C12B 120.0 . n
C8B C7B N1 118.5(6) . n
C12B C7B N1 121.5(6) . n
C7B C8B C9B 120.0 . n
C8B C9B C10B 120.0 . n
C11B C10B C9B 120.0 . n
C11B C10B O3B 123.1(8) . n
C9B C10B O3B 116.9(8) . n
C12B C11B C10B 120.0 . n
C11B C12B C7B 120.0 . n
C2S C1S C6S 120.0 . n
C1S C2S C3S 120.0 . n
C1S C2S Cl2S 111.6(10) . n
C3S C2S Cl2S 128.3(10) . n
C4S C3S C2S 120.0 . n
C3S C4S C5S 120.0 . n
C4S C5S C6S 120.0 . n
C5S C6S C1S 120.0 . n
C5S C6S Cl1S 117.2(10) . n
C1S C6S Cl1S 122.4(10) . n
C8S C7S C13S 113(3) 2_675 n
C7S C8S C9S 140(3) . n
C10S C9S C11S 86(3) . n
C10S C9S C8S 136(3) . n
C11S C9S C8S 138(4) . n
C9S C10S C12S 145(3) . n
C9S C10S C11S 48(2) . n
C12S C10S C11S 97(3) . n
C9S C11S C10S 46(2) . n
C15 C14 C19 117.5(6) . n
C15 C14 N2 122.7(6) . n
C19 C14 N2 119.8(5) . n
C16 C15 C14 121.0(6) . n
C15 C16 C17 119.2(7) . n
C18 C17 C16 120.8(7) . n
C18 C17 O4B 123.7(10) . n
C16 C17 O4B 113.5(11) . n
C18 C17 O4A 113.4(7) . n
C16 C17 O4A 125.3(7) . n
O4B C17 O4A 23.8(9) . n
C17 C18 C19 119.7(7) . n
C18 C19 C14 121.7(6) . n
C20A O4A C17 116.9(9) . n
C17 O4B C20B 120.1(19) . n
N3 C21 N4 119.7(5) . y
C23 C22 C27 118.4(6) . n
C23 C22 N3 123.5(5) . n
C27 C22 N3 118.1(5) . n
C22 C23 C24 122.1(6) . n
C25 C24 C23 118.5(6) . n
C24 C25 C26 120.5(6) . n
C24 C25 O5 124.1(7) . n
C26 C25 O5 115.4(6) . n
C25 C26 C27 120.8(6) . n
C26 C27 C22 119.6(6) . n
C30 C29 C34 118.5(5) . n
C30 C29 N4 122.1(5) . n
C34 C29 N4 119.4(5) . n
C29 C30 C31 120.6(6) . n
C32 C31 C30 120.5(7) . n
O6A C32 C31 119.2(8) . n
O6A C32 C33 121.3(8) . n
C31 C32 C33 118.9(6) . n
O6A C32 O6B 24.3(6) . n
C31 C32 O6B 133.5(8) . n
C33 C32 O6B 106.0(8) . n
C32 C33 C34 121.3(7) . n
C33 C34 C29 120.2(6) . n
C32 O6A C35A 121.4(10) . n
C35B O6B C32 112.7(12) . n
N6 C36 N5 120.0(5) . y
C38 C37 C42 118.0(6) . n
C38 C37 N5 123.5(5) . n
C42 C37 N5 118.5(5) . n
C37 C38 C39 120.9(6) . n
C38 C39 C40 119.4(7) . n
C41 C40 C39 119.8(6) . n
C41 C40 O7A 121.3(8) . n
C39 C40 O7A 117.6(8) . n
C41 C40 O7B 128.7(8) . n
C39 C40 O7B 109.8(8) . n
O7A C40 O7B 25.6(5) . n
C40 C41 C42 120.4(6) . n
C41 C42 C37 121.4(6) . n
C40 O7A C43A 117.2(11) . n
C43B O7B C40 113.9(11) . n
C49 C44 C45 117.5(5) . n
C49 C44 N6 118.8(5) . n
C45 C44 N6 123.7(5) . n
C46 C45 C44 121.1(6) . n
C45 C46 C47 120.6(6) . n
C48 C47 O8B 128.0(8) . n
C48 C47 C46 119.3(6) . n
O8B C47 C46 110.0(8) . n
C48 C47 O8A 120.8(7) . n
O8B C47 O8A 28.6(5) . n
C46 C47 O8A 118.8(7) . n
C47 C48 C49 119.8(7) . n
C44 C49 C48 121.8(6) . n
C50A O8A C47 118.8(9) . n
C50B O8B C47 118.0(12) . 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 2.0898(6) . y
Mo1 O1 2.119(3) . y
Mo1 N3 2.127(4) . y
Mo1 N1 2.131(5) . y
Mo1 N5 2.146(5) . y
Mo2 N4 2.123(4) . y
Mo2 O2 2.149(3) . y
Mo2 N6 2.150(4) . y
Mo2 N2 2.154(4) . y
O1 C1 1.279(6) . y
O2 C1 1.280(6) . y
O5 C25 1.391(7) . n
O5 C28 1.439(9) . n
N1 C6 1.318(7) . y
N1 C7A 1.444(7) . y
N1 C7B 1.457(8) . y
N2 C6 1.328(7) . y
N2 C14 1.423(7) . y
N3 C21 1.332(7) . y
N3 C22 1.433(7) . y
N4 C21 1.333(7) . y
N4 C29 1.422(6) . y
N5 C36 1.330(7) . y
N5 C37 1.431(7) . y
N6 C36 1.318(7) . y
N6 C44 1.419(7) . y
C1 C2 1.452(7) . y
C2 C3 1.329(7) . y
C3 C4 1.431(7) . y
C4 C5 1.345(8) . y
C5 C5 1.399(11) 2_765 y
O3A C10A 1.372(11) . n
O3A C13A 1.43(2) . n
C7A C8A 1.3900 . n
C7A C12A 1.3900 . n
C8A C9A 1.3900 . n
C9A C10A 1.3900 . n
C10A C11A 1.3900 . n
C11A C12A 1.3900 . n
O3B C10B 1.404(15) . n
O3B C13B 1.47001(15) . n
C7B C8B 1.3900 . n
C7B C12B 1.3900 . n
C8B C9B 1.3900 . n
C9B C10B 1.3900 . n
C10B C11B 1.3900 . n
C11B C12B 1.3900 . n
Cl1S C6S 1.753(14) . n
Cl2S C2S 1.562(13) . n
C1S C2S 1.3900 . n
C1S C6S 1.3900 . n
C2S C3S 1.3900 . n
C3S C4S 1.3900 . n
C4S C5S 1.3900 . n
C5S C6S 1.3900 . n
C7S C8S 1.25(4) . n
C7S C13S 1.64(4) 2_675 n
C8S C9S 1.46(4) . n
C9S C10S 1.28(4) . n
C9S C11S 1.32(5) . n
C10S C12S 1.72(5) . n
C10S C11S 1.77(5) . n
C13S C7S 1.64(4) 2_675 n
C14 C15 1.387(8) . n
C14 C19 1.393(8) . n
C15 C16 1.379(9) . n
C16 C17 1.383(10) . n
C17 C18 1.357(10) . n
C17 O4B 1.394(19) . n
C17 O4A 1.441(11) . n
C18 C19 1.365(8) . n
O4A C20A 1.373(16) . n
O4B C20B 1.48(4) . n
C22 C23 1.381(8) . n
C22 C27 1.390(8) . n
C23 C24 1.391(8) . n
C24 C25 1.369(9) . n
C25 C26 1.377(9) . n
C26 C27 1.385(8) . n
C29 C30 1.384(8) . n
C29 C34 1.386(8) . n
C30 C31 1.387(8) . n
C31 C32 1.368(10) . n
C32 O6A 1.359(10) . n
C32 C33 1.375(10) . n
C32 O6B 1.470(14) . n
C33 C34 1.376(8) . n
O6A C35A 1.428(14) . n
O6B C35B 1.38(2) . n
C37 C38 1.360(9) . n
C37 C42 1.395(8) . n
C38 C39 1.388(9) . n
C39 C40 1.398(10) . n
C40 C41 1.338(10) . n
C40 O7A 1.405(12) . n
C40 O7B 1.428(13) . n
C41 C42 1.368(8) . n
O7A C43A 1.435(18) . n
O7B C43B 1.404(19) . n
C44 C49 1.370(8) . n
C44 C45 1.394(8) . n
C45 C46 1.374(9) . n
C46 C47 1.381(10) . n
C47 C48 1.370(9) . n
C47 O8B 1.373(12) . n
C47 O8A 1.429(11) . n
C48 C49 1.395(8) . n
O8A C50A 1.384(15) . n
O8B C50B 1.347(19) . n
