#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:45:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178914 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/43/4114316.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_4114316
loop_
_publ_author_name
'F. Albert Cotton'
'Chun Y. Liu'
'Carlos A. Murillo'
'Dino Villagrán'
'Xiaoping Wang'
_publ_section_title
;
 Modifying Electronic Communication in Dimolybdenum Units by Linkage
 Isomers of Bridged Oxamidate Dianions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13564
_journal_page_last               13575
_journal_paper_doi               10.1021/ja036884e
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         '[Mo2(C15H15N2O2)3]2(C16H14N2O2),2(CH2Cl2)'
_chemical_formula_sum            'C108 H108 Cl4 Mo4 N14 O16'
_chemical_formula_weight         2383.64
_chemical_name_common            '[Mo2(DAniF)3]2(C16H14N2O2),2(CH2Cl2)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.4230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.833(2)
_cell_length_b                   12.4356(8)
_cell_length_c                   28.0484(19)
_cell_measurement_reflns_used    20743
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.995
_cell_measurement_theta_min      2.226
_cell_volume                     10577.0(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_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_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27143
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_T_max  0.9384
_exptl_absorpt_correction_T_min  0.7177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       plate
_exptl_crystal_F_000             4872
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.884
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         9280
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0244P)²+38.6600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                7689
_reflns_number_total             9280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja036884esi20030624_052348_4.cif
_cod_data_source_block           cmpd5
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4114316
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_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 0.508139(9) 0.35003(2) 0.870291(10) 0.03068(8) Uani 1 1 d . . .
Mo2 Mo 0.442886(9) 0.38785(2) 0.839492(10) 0.03002(8) Uani 1 1 d . . .
N1 N 0.44505(8) 0.3417(2) 0.76430(9) 0.0299(6) Uani 1 1 d . . .
N2 N 0.46102(9) 0.5503(2) 0.82396(10) 0.0337(6) Uani 1 1 d . . .
N3 N 0.53136(9) 0.5107(2) 0.86251(10) 0.0346(6) Uani 1 1 d . . .
N4 N 0.42753(9) 0.4369(2) 0.90850(10) 0.0363(7) Uani 1 1 d . . .
N5 N 0.49795(9) 0.3843(2) 0.94152(10) 0.0364(7) Uani 1 1 d . . .
N6 N 0.42101(8) 0.2249(2) 0.85124(10) 0.0325(6) Uani 1 1 d . . .
N7 N 0.49356(9) 0.1852(2) 0.88124(10) 0.0336(6) Uani 1 1 d . . .
O1 O 0.46691(7) 0.31054(19) 0.69207(8) 0.0347(5) Uani 1 1 d . . .
O2 O 0.27024(10) 0.2384(3) 0.68377(14) 0.0869(11) Uani 1 1 d . . .
O5 O 0.60861(12) 0.1537(3) 1.08438(10) 0.0767(10) Uani 1 1 d . A .
O7 O 0.62853(9) -0.0688(3) 0.98539(11) 0.0615(8) Uani 1 1 d . A .
C1 C 0.47588(10) 0.3299(3) 0.73733(12) 0.0302(7) Uani 1 1 d . . .
C11 C 0.40057(11) 0.3195(3) 0.74011(12) 0.0344(8) Uani 1 1 d . . .
C12 C 0.38918(12) 0.2237(3) 0.71542(14) 0.0449(9) Uani 1 1 d . . .
H12A H 0.4113 0.1741 0.7117 0.054 Uiso 1 1 calc R . .
C13 C 0.34574(13) 0.2010(4) 0.69641(17) 0.0588(11) Uani 1 1 d . . .
H13A H 0.3386 0.1365 0.6793 0.071 Uiso 1 1 calc R . .
C14 C 0.31258(12) 0.2721(4) 0.70233(16) 0.0553(11) Uani 1 1 d . . .
C15 C 0.32295(12) 0.3661(4) 0.72636(15) 0.0550(11) Uani 1 1 d . . .
H15A H 0.3005 0.4145 0.7306 0.066 Uiso 1 1 calc R . .
C16 C 0.36710(11) 0.3905(3) 0.74483(13) 0.0438(9) Uani 1 1 d . . .
H16A H 0.3741 0.4565 0.7607 0.053 Uiso 1 1 calc R . .
C17 C 0.23563(15) 0.3082(6) 0.6918(2) 0.107(2) Uani 1 1 d . . .
H17A H 0.2074 0.2774 0.6774 0.160 Uiso 1 1 calc R . .
H17B H 0.2391 0.3777 0.6772 0.160 Uiso 1 1 calc R . .
H17C H 0.2369 0.3172 0.7264 0.160 Uiso 1 1 calc R . .
C20 C 0.50201(11) 0.5804(3) 0.84013(12) 0.0356(8) Uani 1 1 d . A .
H20A H 0.5105 0.6518 0.8358 0.043 Uiso 1 1 calc R . .
C21A C 0.5708(7) 0.550(3) 0.8809(14) 0.0340(18) Uani 0.400(9) 1 d PG A 1
C22A C 0.6070(10) 0.484(3) 0.8792(13) 0.040(2) Uani 0.400(9) 1 d PG A 1
H22A H 0.6029 0.4150 0.8657 0.048 Uiso 0.400(9) 1 calc PR A 1
C23A C 0.6493(8) 0.521(3) 0.8975(11) 0.047(2) Uani 0.400(9) 1 d PG A 1
H23A H 0.6738 0.4769 0.8963 0.056 Uiso 0.400(9) 1 calc PR A 1
C24A C 0.6554(6) 0.623(2) 0.9175(10) 0.048(3) Uani 0.400(9) 1 d PG A 1
C25A C 0.6191(8) 0.689(2) 0.9192(10) 0.044(3) Uani 0.400(9) 1 d PG A 1
H25A H 0.6233 0.7582 0.9327 0.053 Uiso 0.400(9) 1 calc PR A 1
C26A C 0.5769(7) 0.652(3) 0.9009(12) 0.037(2) Uani 0.400(9) 1 d PG A 1
H26A H 0.5524 0.6963 0.9021 0.044 Uiso 0.400(9) 1 calc PR A 1
O3A O 0.7049(14) 0.663(3) 0.9366(12) 0.053(5) Uani 0.400(9) 1 d P A 1
C27A C 0.7109(4) 0.7607(13) 0.9528(5) 0.088(5) Uani 0.400(9) 1 d P A 1
H27A H 0.7421 0.7738 0.9634 0.131 Uiso 0.400(9) 1 calc PR A 1
H27B H 0.6957 0.7702 0.9800 0.131 Uiso 0.400(9) 1 calc PR A 1
H27C H 0.6992 0.8110 0.9273 0.131 Uiso 0.400(9) 1 calc PR A 1
C21B C 0.5783(4) 0.546(2) 0.8811(9) 0.0340(18) Uani 0.600(9) 1 d PG A 2
C22B C 0.6124(6) 0.4799(18) 0.8729(8) 0.040(2) Uani 0.600(9) 1 d PG A 2
H22B H 0.6060 0.4138 0.8569 0.048 Uiso 0.600(9) 1 calc PR A 2
C23B C 0.6560(5) 0.5110(16) 0.8885(7) 0.047(2) Uani 0.600(9) 1 d PG A 2
H23B H 0.6791 0.4660 0.8830 0.056 Uiso 0.600(9) 1 calc PR A 2
C24B C 0.6654(4) 0.6087(15) 0.9122(6) 0.048(3) Uani 0.600(9) 1 d PG A 2
C25B C 0.6313(4) 0.6752(14) 0.9204(6) 0.044(3) Uani 0.600(9) 1 d PG A 2
H25B H 0.6377 0.7412 0.9364 0.053 Uiso 0.600(9) 1 calc PR A 2
C26B C 0.5877(4) 0.6441(19) 0.9049(7) 0.037(2) Uani 0.600(9) 1 d PG A 2
H26B H 0.5646 0.6891 0.9104 0.044 Uiso 0.600(9) 1 calc PR A 2
O3B O 0.7040(10) 0.640(2) 0.9264(8) 0.065(4) Uani 0.600(9) 1 d P A 2
C27B C 0.7417(3) 0.5738(9) 0.9260(4) 0.093(4) Uani 0.600(9) 1 d P A 2
H27D H 0.7682 0.6141 0.9388 0.139 Uiso 0.600(9) 1 calc PR A 2
H27E H 0.7425 0.5517 0.8930 0.139 Uiso 0.600(9) 1 calc PR A 2
H27F H 0.7400 0.5107 0.9459 0.139 Uiso 0.600(9) 1 calc PR A 2
C31 C 0.43370(11) 0.6307(3) 0.79697(12) 0.0346(8) Uani 1 1 d . B .
C32 C 0.42553(13) 0.6298(3) 0.74667(13) 0.0471(10) Uani 1 1 d . . .
H32A H 0.4376 0.5747 0.7302 0.057 Uiso 1 1 calc R . .
C33 C 0.39990(15) 0.7085(3) 0.72024(14) 0.0555(11) Uani 1 1 d . B .
H33A H 0.3948 0.7066 0.6862 0.067 Uiso 1 1 calc R . .
C34 C 0.38188(14) 0.7896(3) 0.74386(14) 0.0492(10) Uani 1 1 d . . .
C35 C 0.38922(13) 0.7905(3) 0.79390(14) 0.0479(10) Uani 1 1 d . B .
H35A H 0.3768 0.8451 0.8103 0.057 Uiso 1 1 calc R . .
C36 C 0.41462(12) 0.7121(3) 0.81980(13) 0.0431(9) Uani 1 1 d . . .
H36A H 0.4192 0.7138 0.8538 0.052 Uiso 1 1 calc R B .
O4A O 0.364(2) 0.872(7) 0.725(3) 0.068(3) Uani 0.25(4) 1 d P B 1
C37A C 0.3699(18) 0.893(3) 0.6724(12) 0.081(5) Uani 0.25(4) 1 d P B 1
H37A H 0.3521 0.9539 0.6593 0.121 Uiso 0.25(4) 1 calc PR B 1
H37B H 0.3609 0.8297 0.6528 0.121 Uiso 0.25(4) 1 calc PR B 1
H37C H 0.4007 0.9081 0.6720 0.121 Uiso 0.25(4) 1 calc PR B 1
O4B O 0.3531(6) 0.870(2) 0.7202(8) 0.068(3) Uani 0.75(4) 1 d P B 2
C37B C 0.3458(8) 0.8760(9) 0.6702(3) 0.081(5) Uani 0.75(4) 1 d P B 2
H37D H 0.3226 0.9276 0.6591 0.121 Uiso 0.75(4) 1 calc PR B 2
H37E H 0.3371 0.8058 0.6567 0.121 Uiso 0.75(4) 1 calc PR B 2
H37F H 0.3727 0.8984 0.6597 0.121 Uiso 0.75(4) 1 calc PR B 2
C40 C 0.45871(12) 0.4214(3) 0.94686(12) 0.0389(8) Uani 1 1 d . A .
H40 H 0.4531 0.4366 0.9780 0.047 Uiso 1 1 calc R . .
C41 C 0.52695(7) 0.33969(19) 0.98242(7) 0.0386(8) Uani 1 1 d G A .
C42 C 0.51040(6) 0.2802(2) 1.01709(9) 0.0508(10) Uani 1 1 d G . .
H42 H 0.4799 0.2796 1.0172 0.061 Uiso 1 1 calc R A .
C43 C 0.53891(9) 0.2216(2) 1.05159(8) 0.0593(12) Uani 1 1 d G A .
H43 H 0.5277 0.1814 1.0750 0.071 Uiso 1 1 calc R . .
C44 C 0.58396(8) 0.2225(2) 1.05144(8) 0.0554(11) Uani 1 1 d G . .
C45 C 0.60051(6) 0.2820(2) 1.01678(9) 0.0567(11) Uani 1 1 d G A .
H45 H 0.6310 0.2826 1.0167 0.068 Uiso 1 1 calc R . .
C46 C 0.57201(7) 0.3406(2) 0.98227(8) 0.0479(10) Uani 1 1 d G . .
H46 H 0.5832 0.3808 0.9588 0.057 Uiso 1 1 calc R A .
C47 C 0.65278(19) 0.1408(5) 1.0812(2) 0.0934(19) Uani 1 1 d . . .
H47A H 0.6667 0.0925 1.1066 0.140 Uiso 1 1 calc R A .
H47B H 0.6675 0.2101 1.0851 0.140 Uiso 1 1 calc R . .
H47C H 0.6550 0.1108 1.0499 0.140 Uiso 1 1 calc R . .
C51 C 0.38434(12) 0.4655(3) 0.91519(13) 0.0392(8) Uani 1 1 d . C .
C52 C 0.35641(13) 0.5190(3) 0.87873(14) 0.0477(10) Uani 1 1 d . . .
H52A H 0.3677 0.5450 0.8519 0.057 Uiso 1 1 calc R . .
C53 C 0.31245(14) 0.5354(4) 0.88056(17) 0.0655(13) Uani 1 1 d . C .
H53A H 0.2942 0.5719 0.8552 0.079 Uiso 1 1 calc R . .
C54 C 0.29541(16) 0.4979(5) 0.9198(2) 0.0775(16) Uani 1 1 d D . .
C55 C 0.32313(15) 0.4488(4) 0.95732(17) 0.0688(14) Uani 1 1 d . C .
H55A H 0.3121 0.4264 0.9849 0.083 Uiso 1 1 calc R . .
C56 C 0.36684(13) 0.4320(3) 0.95505(14) 0.0510(10) Uani 1 1 d . . .
H56A H 0.3852 0.3973 0.9809 0.061 Uiso 1 1 calc R C .
O6A O 0.2553(4) 0.5231(12) 0.9299(5) 0.114(5) Uani 0.600(10) 1 d PD C 1
C57A C 0.2280(3) 0.4422(9) 0.9469(3) 0.096(4) Uani 0.600(10) 1 d P C 1
H57A H 0.2002 0.4742 0.9509 0.143 Uiso 0.600(10) 1 calc PR C 1
H57B H 0.2430 0.4140 0.9777 0.143 Uiso 0.600(10) 1 calc PR C 1
H57C H 0.2225 0.3844 0.9234 0.143 Uiso 0.600(10) 1 calc PR C 1
O6B O 0.2458(5) 0.4955(15) 0.9080(5) 0.062(3) Uani 0.400(10) 1 d P C 2
C57B C 0.2312(6) 0.5896(16) 0.9032(7) 0.117(7) Uiso 0.400(10) 1 d P C 2
H57D H 0.1993 0.5879 0.8954 0.175 Uiso 0.400(10) 1 calc PR C 2
H57E H 0.2427 0.6251 0.8774 0.175 Uiso 0.400(10) 1 calc PR C 2
H57F H 0.2404 0.6287 0.9333 0.175 Uiso 0.400(10) 1 calc PR C 2
C60 C 0.45176(11) 0.1544(3) 0.86943(12) 0.0350(8) Uani 1 1 d . A .
H60A H 0.4440 0.0825 0.8740 0.042 Uiso 1 1 calc R . .
C61 C 0.52582(11) 0.1129(3) 0.90597(12) 0.0345(8) Uani 1 1 d . A .
C62 C 0.51706(12) 0.0358(3) 0.93841(14) 0.0497(10) Uani 1 1 d . . .
H62A H 0.4879 0.0257 0.9430 0.060 Uiso 1 1 calc R A .
C63 C 0.55036(13) -0.0273(3) 0.96450(15) 0.0525(10) Uani 1 1 d . A .
H63A H 0.5433 -0.0801 0.9859 0.063 Uiso 1 1 calc R . .
C64 C 0.59308(12) -0.0132(3) 0.95933(14) 0.0453(9) Uani 1 1 d . . .
C65 C 0.60242(12) 0.0618(3) 0.92628(15) 0.0506(10) Uani 1 1 d . A .
H65A H 0.6317 0.0709 0.9218 0.061 Uiso 1 1 calc R . .
C66 C 0.56950(12) 0.1233(3) 0.89983(14) 0.0454(9) Uani 1 1 d . . .
H66A H 0.5766 0.1732 0.8772 0.054 Uiso 1 1 calc R A .
C67 C 0.62090(17) -0.1262(4) 1.02681(19) 0.0795(16) Uani 1 1 d . . .
H67A H 0.6479 -0.1616 1.0421 0.119 Uiso 1 1 calc R A .
H67B H 0.5981 -0.1796 1.0171 0.119 Uiso 1 1 calc R . .
H67C H 0.6115 -0.0766 1.0496 0.119 Uiso 1 1 calc R . .
C71 C 0.37697(11) 0.1846(3) 0.83704(12) 0.0348(8) Uani 1 1 d . D .
C72 C 0.36738(12) 0.0912(3) 0.81030(14) 0.0456(9) Uani 1 1 d . . .
H72A H 0.3905 0.0501 0.8020 0.055 Uiso 1 1 calc R . .
C73 C 0.32427(13) 0.0576(4) 0.79558(16) 0.0574(11) Uani 1 1 d . D .
H73A H 0.3183 -0.0057 0.7773 0.069 Uiso 1 1 calc R . .
C74 C 0.28975(12) 0.1170(4) 0.80773(17) 0.0564(11) Uani 1 1 d D . .
C75 C 0.29869(13) 0.2084(4) 0.83432(19) 0.0630(13) Uani 1 1 d . D .
H75A H 0.2755 0.2488 0.8429 0.076 Uiso 1 1 calc R . .
C76 C 0.34195(12) 0.2421(3) 0.84877(17) 0.0550(11) Uani 1 1 d . . .
H76A H 0.3476 0.3056 0.8670 0.066 Uiso 1 1 calc R D .
O8A O 0.2495(16) 0.078(5) 0.7984(12) 0.055(9) Uani 0.22(4) 1 d PD D 1
C77A C 0.2156(10) 0.145(4) 0.771(3) 0.113(17) Uani 0.22(4) 1 d PD D 1
H77A H 0.1871 0.1107 0.7700 0.170 Uiso 0.22(4) 1 calc PR D 1
H77B H 0.2212 0.1550 0.7388 0.170 Uiso 0.22(4) 1 calc PR D 1
H77C H 0.2156 0.2141 0.7874 0.170 Uiso 0.22(4) 1 calc PR D 1
O8B O 0.2477(6) 0.0772(15) 0.7875(8) 0.090(4) Uani 0.78(4) 1 d P D 2
C77B C 0.2114(2) 0.1429(10) 0.8006(10) 0.097(6) Uani 0.78(4) 1 d P D 2
H77D H 0.1833 0.1105 0.7870 0.146 Uiso 0.78(4) 1 calc PR D 2
H77E H 0.2128 0.2151 0.7879 0.146 Uiso 0.78(4) 1 calc PR D 2
H77F H 0.2145 0.1459 0.8356 0.146 Uiso 0.78(4) 1 calc PR D 2
Cl3 Cl 0.1930(2) 0.7608(6) 0.9509(2) 0.136(2) Uani 0.3511(17) 1 d PD . 1
Cl3B Cl 0.2531(5) 0.8900(13) 0.9299(6) 0.136(2) Uani 0.1505(7) 1 d P . 1
C2S C 0.2427(5) 0.7472(13) 0.9448(6) 0.143(4) Uani 0.502(2) 1 d PD . 1
Cl4 Cl 0.2775(2) 0.7026(6) 1.0099(3) 0.223(2) Uani 0.502(2) 1 d PD . 1
Cl1 Cl 0.9847(2) 0.4227(5) 0.6874(2) 0.183(3) Uani 0.498(2) 1 d P . 2
C1S C 1.0000 0.3782(9) 0.7500 0.143(4) Uani 0.997(5) 2 d SP . 2
Cl2 Cl 1.0008(3) 0.5148(7) 0.7786(3) 0.223(2) Uani 0.498(2) 1 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'
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'
Cl Cl 0.1484 0.1585 '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
O1 Mo1 Mo2 100.31(6) 2_656 . y
O1 Mo1 N5 166.89(10) 2_656 . y
Mo2 Mo1 N5 92.78(8) . . y
O1 Mo1 N7 90.78(10) 2_656 . y
Mo2 Mo1 N7 93.64(7) . . y
N5 Mo1 N7 89.24(11) . . y
O1 Mo1 N3 87.34(10) 2_656 . y
Mo2 Mo1 N3 93.57(8) . . y
N5 Mo1 N3 91.01(11) . . y
N7 Mo1 N3 172.77(11) . . y
Mo1 Mo2 N2 91.65(7) . . y
Mo1 Mo2 N4 92.51(8) . . y
N2 Mo2 N4 91.33(11) . . y
Mo1 Mo2 N6 91.68(7) . . y
N2 Mo2 N6 176.28(10) . . y
N4 Mo2 N6 90.18(10) . . y
Mo1 Mo2 N1 98.24(7) . . y
N2 Mo2 N1 89.82(10) . . y
N4 Mo2 N1 169.15(10) . . y
N6 Mo2 N1 88.06(10) . . y
C1 N1 C11 115.4(3) . . ?
C1 N1 Mo2 136.5(2) . . ?
C11 N1 Mo2 108.05(19) . . ?
C20 N2 C31 114.8(3) . . ?
C20 N2 Mo2 117.6(2) . . ?
C31 N2 Mo2 127.6(2) . . ?
C21A N3 C20 116(2) . . ?
C21A N3 C21B 6(2) . . ?
C20 N3 C21B 120.0(12) . . ?
C21A N3 Mo1 127(2) . . ?
C20 N3 Mo1 116.4(2) . . ?
C21B N3 Mo1 123.6(11) . . ?
C40 N4 C51 119.3(3) . . ?
C40 N4 Mo2 116.3(2) . . ?
C51 N4 Mo2 123.4(2) . . ?
C40 N5 C41 119.6(3) . . ?
C40 N5 Mo1 118.0(2) . . ?
C41 N5 Mo1 119.94(19) . . ?
C60 N6 C71 116.9(3) . . ?
C60 N6 Mo2 117.0(2) . . ?
C71 N6 Mo2 125.9(2) . . ?
C60 N7 C61 120.0(3) . . ?
C60 N7 Mo1 117.5(2) . . ?
C61 N7 Mo1 122.0(2) . . ?
C1 O1 Mo1 138.0(2) . 2_656 ?
C14 O2 C17 116.1(4) . . ?
C44 O5 C47 117.1(4) . . ?
C64 O7 C67 116.8(3) . . ?
O1 C1 N1 122.8(3) . . ?
O1 C1 C1 118.8(3) . 2_656 ?
N1 C1 C1 118.2(3) . 2_656 ?
C16 C11 C12 118.0(3) . . ?
C16 C11 N1 119.7(3) . . ?
C12 C11 N1 122.1(3) . . ?
C13 C12 C11 120.6(4) . . ?
C12 C13 C14 120.6(4) . . ?
C15 C14 O2 124.7(4) . . ?
C15 C14 C13 119.8(4) . . ?
O2 C14 C13 115.4(4) . . ?
C14 C15 C16 119.8(4) . . ?
C11 C16 C15 121.2(4) . . ?
N2 C20 N3 120.5(3) . . ?
N3 C21A C22A 117(2) . . ?
N3 C21A C26A 123(2) . . ?
C22A C21A C26A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C23A C24A O3A 118(2) . . ?
C25A C24A O3A 122(2) . . ?
C24A C25A C26A 120.0 . . ?
C25A C26A C21A 120.0 . . ?
C27A O3A C24A 118(3) . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B N3 118.3(12) . . ?
C26B C21B N3 121.7(12) . . ?
C21B C22B C23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
O3B C24B C25B 118.1(15) . . ?
O3B C24B C23B 121.9(15) . . ?
C25B C24B C23B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C24B O3B C27B 123.6(19) . . ?
C36 C31 C32 117.5(3) . . ?
C36 C31 N2 121.6(3) . . ?
C32 C31 N2 120.9(3) . . ?
C33 C32 C31 121.3(3) . . ?
C34 C33 C32 120.0(4) . . ?
O4A C34 C33 126(4) . . ?
O4A C34 C35 114(4) . . ?
C33 C34 C35 119.3(4) . . ?
O4A C34 O4B 12(4) . . ?
C33 C34 O4B 124.3(10) . . ?
C35 C34 O4B 116.2(10) . . ?
C36 C35 C34 120.3(4) . . ?
C35 C36 C31 121.6(3) . . ?
C34 O4A C37A 115(6) . . ?
C37B O4B C34 118.8(16) . . ?
N4 C40 N5 120.2(3) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 N5 120.75(19) . . ?
C46 C41 N5 118.27(18) . . ?
C43 C42 C41 120.0 . . ?
C42 C43 C44 120.0 . . ?
O5 C44 C45 124.8(2) . . ?
O5 C44 C43 115.0(2) . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C52 C51 C56 117.3(3) . . ?
C52 C51 N4 119.7(3) . . ?
C56 C51 N4 122.7(3) . . ?
C53 C52 C51 121.9(4) . . ?
C52 C53 C54 119.8(4) . . ?
O6A C54 C55 114.0(7) . . ?
O6A C54 C53 125.5(7) . . ?
C55 C54 C53 119.1(4) . . ?
O6A C54 O6B 28.5(7) . . ?
C55 C54 O6B 128.8(8) . . ?
C53 C54 O6B 110.4(7) . . ?
C54 C55 C56 120.7(4) . . ?
C55 C56 C51 121.2(4) . . ?
C54 O6A C57A 121.1(11) . . ?
C57B O6B C54 109.6(14) . . ?
N6 C60 N7 120.0(3) . . ?
C62 C61 C66 117.0(3) . . ?
C62 C61 N7 123.8(3) . . ?
C66 C61 N7 119.1(3) . . ?
C61 C62 C63 121.6(3) . . ?
C64 C63 C62 120.5(4) . . ?
C63 C64 C65 118.8(4) . . ?
C63 C64 O7 124.4(4) . . ?
C65 C64 O7 116.8(3) . . ?
C66 C65 C64 120.9(4) . . ?
C65 C66 C61 121.1(3) . . ?
C76 C71 C72 117.6(3) . . ?
C76 C71 N6 119.6(3) . . ?
C72 C71 N6 122.8(3) . . ?
C73 C72 C71 121.0(4) . . ?
C72 C73 C74 120.3(4) . . ?
O8A C74 C75 121(2) . . ?
O8A C74 C73 119(2) . . ?
C75 C74 C73 119.4(4) . . ?
O8A C74 O8B 12(2) . . ?
C75 C74 O8B 126.6(7) . . ?
C73 C74 O8B 113.9(7) . . ?
C74 C75 C76 120.1(4) . . ?
C71 C76 C75 121.7(4) . . ?
C74 O8A C77A 117(4) . . ?
C74 O8B C77B 112.7(15) . . ?
Cl4 Cl3 C2S 66.8(7) 7_567 . ?
C2S Cl3B Cl4 43.3(6) . 7_567 ?
Cl3 C2S Cl4 50.4(5) . 7_567 ?
Cl3 C2S Cl3B 97.6(9) . . ?
Cl4 C2S Cl3B 85.2(9) 7_567 . ?
Cl3 C2S Cl4 107.3(9) . . ?
Cl4 C2S Cl4 67.5(7) 7_567 . ?
Cl3B C2S Cl4 112.3(9) . . ?
Cl3 Cl4 C2S 62.8(6) 7_567 7_567 ?
Cl3 Cl4 C2S 143.1(8) 7_567 . ?
C2S Cl4 C2S 112.5(7) 7_567 . ?
Cl3 Cl4 Cl4 114.9(7) 7_567 7_567 ?
C2S Cl4 Cl4 65.1(6) 7_567 7_567 ?
C2S Cl4 Cl4 47.4(5) . 7_567 ?
Cl3 Cl4 Cl3B 83.3(6) 7_567 7_567 ?
C2S Cl4 Cl3B 51.4(7) 7_567 7_567 ?
C2S Cl4 Cl3B 124.2(6) . 7_567 ?
Cl4 Cl4 Cl3B 93.1(6) 7_567 7_567 ?
Cl2 Cl1 C1S 68.0(5) 2_756 . ?
Cl1 C1S Cl1 144.6(8) 2_756 . ?
Cl1 C1S Cl2 48.0(3) 2_756 . ?
Cl1 C1S Cl2 96.8(6) . . ?
Cl1 C1S Cl2 96.8(6) 2_756 2_756 ?
Cl1 C1S Cl2 48.0(3) . 2_756 ?
Cl2 C1S Cl2 50.4(6) . 2_756 ?
Cl1 Cl2 Cl2 126.0(4) 2_756 2_756 ?
Cl1 Cl2 C1S 64.0(4) 2_756 . ?
Cl2 Cl2 C1S 64.8(3) 2_756 . ?
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 O1 2.093(2) 2_656 y
Mo1 Mo2 2.0944(4) . y
Mo1 N5 2.121(3) . y
Mo1 N7 2.133(3) . y
Mo1 N3 2.147(3) . y
Mo2 N2 2.162(3) . y
Mo2 N4 2.162(3) . y
Mo2 N6 2.180(3) . y
Mo2 N1 2.198(3) . y
N1 C1 1.325(4) . ?
N1 C11 1.443(4) . ?
N2 C20 1.318(4) . ?
N2 C31 1.432(4) . ?
N3 C21A 1.32(2) . ?
N3 C20 1.326(4) . ?
N3 C21B 1.513(14) . ?
N4 C40 1.321(4) . ?
N4 C51 1.423(4) . ?
N5 C40 1.328(4) . ?
N5 C41 1.433(3) . ?
N6 C60 1.324(4) . ?
N6 C71 1.435(4) . ?
N7 C60 1.328(4) . ?
N7 C61 1.424(4) . ?
O1 C1 1.272(4) . ?
O1 Mo1 2.093(2) 2_656 y
O2 C14 1.380(5) . ?
O2 C17 1.425(6) . ?
O5 C44 1.382(3) . ?
O5 C47 1.390(6) . ?
O7 C64 1.385(4) . ?
O7 C67 1.419(5) . ?
C1 C1 1.528(6) 2_656 ?
C11 C16 1.383(5) . ?
C11 C12 1.390(5) . ?
C12 C13 1.378(5) . ?
C13 C14 1.384(6) . ?
C14 C15 1.358(6) . ?
C15 C16 1.399(5) . ?
C21A C22A 1.3900 . ?
C21A C26A 1.3900 . ?
C22A C23A 1.3900 . ?
C23A C24A 1.3900 . ?
C24A C25A 1.3900 . ?
C24A O3A 1.60(4) . ?
C25A C26A 1.3900 . ?
O3A C27A 1.29(3) . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C24B O3B 1.25(3) . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
O3B C27B 1.42(3) . ?
C31 C36 1.385(5) . ?
C31 C32 1.388(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.377(5) . ?
C34 O4A 1.24(7) . ?
C34 C35 1.381(5) . ?
C34 O4B 1.42(2) . ?
C35 C36 1.373(5) . ?
O4A C37A 1.55(9) . ?
O4B C37B 1.38(2) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C51 C52 1.383(5) . ?
C51 C56 1.390(5) . ?
C52 C53 1.380(5) . ?
C53 C54 1.384(6) . ?
C54 O6A 1.354(10) . ?
C54 C55 1.373(6) . ?
C54 O6B 1.506(16) . ?
C55 C56 1.376(6) . ?
O6A C57A 1.446(16) . ?
O6B C57B 1.25(3) . ?
C61 C62 1.382(5) . ?
C61 C66 1.394(5) . ?
C62 C63 1.391(5) . ?
C63 C64 1.362(5) . ?
C64 C65 1.381(5) . ?
C65 C66 1.376(5) . ?
C71 C76 1.383(5) . ?
C71 C72 1.384(5) . ?
C72 C73 1.383(5) . ?
C73 C74 1.388(6) . ?
C74 O8A 1.32(6) . ?
C74 C75 1.360(6) . ?
C74 O8B 1.41(2) . ?
C75 C76 1.387(5) . ?
O8A C77A 1.44(2) . ?
O8B C77B 1.485(18) . ?
Cl3 Cl4 1.372(9) 7_567 ?
Cl3 C2S 1.584(14) . ?
Cl3B C2S 1.86(2) . ?
Cl3B Cl4 2.377(17) 7_567 ?
C2S Cl4 1.637(16) 7_567 ?
C2S Cl4 2.019(14) . ?
Cl4 Cl3 1.372(9) 7_567 ?
Cl4 C2S 1.637(16) 7_567 ?
Cl4 Cl4 2.056(14) 7_567 ?
Cl4 Cl3B 2.377(17) 7_567 ?
Cl1 Cl2 1.505(9) 2_756 ?
Cl1 C1S 1.820(6) . ?
C1S Cl1 1.820(6) 2_756 ?
C1S Cl2 1.877(12) . ?
C1S Cl2 1.877(12) 2_756 ?
Cl2 Cl1 1.505(9) 2_756 ?
Cl2 Cl2 1.599(14) 2_756 ?
