#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:40:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178910 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/39/4113971.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_4113971
loop_
_publ_author_name
'F. A. Cotton'
'James P. Donahue'
'Carlos A. Murillo'
'Lisa M. Pérez'
'Rongmin Yu'
_publ_section_title
;
 Cyclic Polyamidato Dianions as Bridges between Mo24+ Units: Synthesis,
 Crystal Structures, Electrochemistry, Absorption Spectra, and Electronic
 Structures
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8900
_journal_page_last               8910
_journal_paper_doi               10.1021/ja0358044
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety
;
 [[(H3 C O C6 H4 N)2 C H]3 Mo2]2 (O C N C (C N) C (C N) N C O) , 2(C H2 Cl2)
 , (C6 H14)
;
_chemical_formula_sum            'C102 H104 Cl4 Mo4 N16 O15'
_chemical_formula_weight         2319.57
_chemical_name_common
;
 [Mo2(DAniF)3]2(mu-2,3-dicyano-5,6-dioxypyrazinate),2(CH2Cl2),Et2O
;
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 110.131(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.581(3)
_cell_length_b                   17.679(3)
_cell_length_c                   18.365(3)
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.55
_cell_measurement_theta_min      2.25
_cell_volume                     5054.5(15)
_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 (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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20452
_diffrn_reflns_theta_full        22.56
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.9188
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.049
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+43.3463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1547
_refine_ls_wR_factor_ref         0.1668
_reflns_number_gt                5343
_reflns_number_total             6625
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja0358044si20030425_064324_5.cif
_cod_data_source_block
'[Mo2(DAniF)3]2(mu-2,3-dicyano-5,6-dioxypyrazinate),2(CH2Cl2),Et2O'
_cod_original_cell_volume        5054.8(16)
_cod_database_code               4113971
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.79896(4) 0.69816(4) -0.41045(4) 0.0310(2) Uani 1 1 d . A .
Mo2 Mo 0.80121(4) 0.57990(4) -0.40290(4) 0.0334(2) Uani 1 1 d . A .
O2 O 0.9061(5) 0.2756(5) -0.5869(6) 0.101(3) Uani 1 1 d . A .
O3 O 0.4926(5) 0.9669(4) -0.5877(5) 0.090(3) Uani 1 1 d . A .
O7 O 0.9216(3) 0.5762(3) -0.3088(3) 0.0290(11) Uani 1 1 d . . .
N1 N 0.8649(4) 0.6966(4) -0.4945(4) 0.0387(16) Uani 1 1 d . . .
N2 N 0.8684(4) 0.5669(4) -0.4816(4) 0.0405(16) Uani 1 1 d . . .
N3 N 0.6784(4) 0.6990(4) -0.5036(3) 0.0347(15) Uani 1 1 d . . .
N4 N 0.6826(4) 0.5689(3) -0.4970(4) 0.0384(16) Uani 1 1 d . . .
N5 N 0.7331(4) 0.7100(3) -0.3274(3) 0.0346(15) Uani 1 1 d . . .
N6 N 0.7341(4) 0.5796(4) -0.3227(4) 0.0414(16) Uani 1 1 d . . .
N7 N 0.9207(3) 0.7041(3) -0.3130(3) 0.0254(13) Uani 1 1 d . . .
N8 N 0.8906(5) 0.8987(4) -0.3318(4) 0.0516(19) Uani 1 1 d . A .
O1A O 0.9158(8) 0.9365(6) -0.6727(6) 0.060(3) Uiso 0.643(10) 1 d P A 1
C1A C 0.8835(7) 0.7566(5) -0.5393(5) 0.033(2) Uiso 0.643(10) 1 d PG A 1
C2A C 0.8803(7) 0.7462(4) -0.6152(5) 0.050(3) Uiso 0.643(10) 1 d PG A 1
H2A H 0.8708 0.6977 -0.6375 0.061 Uiso 0.643(10) 1 calc PR A 1
C3A C 0.8911(8) 0.8076(5) -0.6583(4) 0.059(4) Uiso 0.643(10) 1 d PG A 1
H3A H 0.8889 0.8006 -0.7097 0.071 Uiso 0.643(10) 1 calc PR A 1
C4A C 0.9051(7) 0.8794(4) -0.6253(6) 0.043(3) Uiso 0.643(10) 1 d PG A 1
C5A C 0.9084(8) 0.8897(5) -0.5494(6) 0.047(3) Uiso 0.643(10) 1 d PG A 1
H5A H 0.9179 0.9382 -0.5271 0.056 Uiso 0.643(10) 1 calc PR A 1
C6A C 0.8976(9) 0.8283(6) -0.5063(4) 0.048(2) Uiso 0.643(10) 1 d PG A 1
H6A H 0.8997 0.8353 -0.4549 0.057 Uiso 0.643(10) 1 calc PR A 1
C7A C 0.9242(11) 1.0096(10) -0.6450(10) 0.063(4) Uiso 0.643(10) 1 d P A 1
H7A1 H 0.8800 1.0197 -0.6228 0.094 Uiso 0.643(10) 1 calc PR A 1
H7A2 H 0.9180 1.0446 -0.6873 0.094 Uiso 0.643(10) 1 calc PR A 1
H7A3 H 0.9803 1.0160 -0.6056 0.094 Uiso 0.643(10) 1 calc PR A 1
O1B O 0.8675(15) 0.9465(11) -0.6842(11) 0.060(3) Uiso 0.357(10) 1 d P A 2
C1B C 0.8625(14) 0.7647(10) -0.5419(9) 0.033(2) Uiso 0.357(10) 1 d PG A 2
C2B C 0.8356(13) 0.7563(8) -0.6219(9) 0.050(3) Uiso 0.357(10) 1 d PG A 2
H2B H 0.8163 0.7090 -0.6446 0.061 Uiso 0.357(10) 1 calc PR A 2
C3B C 0.8373(14) 0.8179(9) -0.6684(7) 0.059(4) Uiso 0.357(10) 1 d PG A 2
H3B H 0.8192 0.8122 -0.7226 0.071 Uiso 0.357(10) 1 calc PR A 2
C4B C 0.8659(13) 0.8878(8) -0.6349(10) 0.043(3) Uiso 0.357(10) 1 d PG A 2
C5B C 0.8927(14) 0.8962(9) -0.5548(11) 0.047(3) Uiso 0.357(10) 1 d PG A 2
H5B H 0.9120 0.9435 -0.5321 0.056 Uiso 0.357(10) 1 calc PR A 2
C6B C 0.8910(16) 0.8347(12) -0.5083(7) 0.048(2) Uiso 0.357(10) 1 d PG A 2
H6B H 0.9091 0.8403 -0.4541 0.057 Uiso 0.357(10) 1 calc PR A 2
C7B C 0.890(2) 1.0212(19) -0.6487(19) 0.063(4) Uiso 0.357(10) 1 d P A 2
H7B1 H 0.8501 1.0351 -0.6229 0.094 Uiso 0.357(10) 1 calc PR A 2
H7B2 H 0.8873 1.0582 -0.6885 0.094 Uiso 0.357(10) 1 calc PR A 2
H7B3 H 0.9479 1.0198 -0.6111 0.094 Uiso 0.357(10) 1 calc PR A 2
C8 C 0.8859(5) 0.6284(5) -0.5127(5) 0.044(2) Uani 1 1 d . A .
H8A H 0.9141 0.6244 -0.5490 0.053 Uiso 1 1 calc R . .
C9 C 0.8855(6) 0.4942(5) -0.5083(5) 0.046(2) Uani 1 1 d . A .
C10 C 0.8961(8) 0.4329(6) -0.4591(6) 0.075(3) Uani 1 1 d . . .
H10A H 0.8992 0.4415 -0.4077 0.090 Uiso 1 1 calc R A .
C11 C 0.9024(8) 0.3597(6) -0.4825(7) 0.087(4) Uani 1 1 d . A .
H11A H 0.9093 0.3198 -0.4470 0.105 Uiso 1 1 calc R . .
C12 C 0.8988(7) 0.3449(6) -0.5543(7) 0.072(3) Uani 1 1 d . . .
C13 C 0.8916(7) 0.4052(7) -0.6053(6) 0.077(4) Uani 1 1 d . A .
H13A H 0.8918 0.3955 -0.6556 0.092 Uiso 1 1 calc R . .
C14 C 0.8839(6) 0.4804(6) -0.5829(6) 0.060(3) Uani 1 1 d . . .
H14A H 0.8778 0.5204 -0.6180 0.072 Uiso 1 1 calc R A .
C15 C 0.8946(9) 0.2132(7) -0.5436(10) 0.116(6) Uani 1 1 d . . .
H15A H 0.9006 0.1667 -0.5692 0.174 Uiso 1 1 calc R A .
H15B H 0.8377 0.2154 -0.5398 0.174 Uiso 1 1 calc R . .
H15C H 0.9375 0.2147 -0.4920 0.174 Uiso 1 1 calc R . .
C16 C 0.6299(5) 0.7652(4) -0.5319(4) 0.0371(19) Uani 1 1 d . A .
C17 C 0.5439(6) 0.7699(5) -0.5418(6) 0.058(3) Uani 1 1 d . . .
H17A H 0.5149 0.7262 -0.5351 0.070 Uiso 1 1 calc R A .
C18 C 0.4992(7) 0.8371(6) -0.5612(7) 0.080(4) Uani 1 1 d . A .
H18A H 0.4405 0.8389 -0.5675 0.096 Uiso 1 1 calc R . .
C19 C 0.5411(6) 0.9021(5) -0.5716(6) 0.062(3) Uani 1 1 d . . .
C20 C 0.6259(6) 0.8985(5) -0.5622(5) 0.054(2) Uani 1 1 d . A .
H20A H 0.6550 0.9423 -0.5686 0.065 Uiso 1 1 calc R . .
C21 C 0.6695(6) 0.8310(5) -0.5433(5) 0.049(2) Uani 1 1 d . . .
H21A H 0.7279 0.8294 -0.5380 0.059 Uiso 1 1 calc R A .
C22 C 0.5366(8) 1.0355(6) -0.5890(10) 0.111(5) Uani 1 1 d . . .
H22A H 0.4959 1.0771 -0.6018 0.167 Uiso 1 1 calc R A .
H22B H 0.5642 1.0321 -0.6277 0.167 Uiso 1 1 calc R . .
H22C H 0.5797 1.0442 -0.5384 0.167 Uiso 1 1 calc R . .
C23 C 0.6434(4) 0.6322(4) -0.5290(4) 0.041(2) Uani 1 1 d . A .
H23A H 0.5904 0.6298 -0.5699 0.049 Uiso 1 1 calc R . .
O4A O 0.4984(4) 0.3030(4) -0.6242(4) 0.096(4) Uiso 0.633(6) 1 d PR A 1
C24A C 0.6390(6) 0.4975(4) -0.5298(7) 0.044(2) Uani 0.633(6) 1 d PG A 1
C25A C 0.6822(5) 0.4365(5) -0.5470(7) 0.063(4) Uani 0.633(6) 1 d PG A 1
H25A H 0.7413 0.4401 -0.5384 0.075 Uiso 0.633(6) 1 calc PR A 1
C26A C 0.6380(7) 0.3704(5) -0.5771(7) 0.069(4) Uani 0.633(6) 1 d PG A 1
H26A H 0.6672 0.3292 -0.5887 0.083 Uiso 0.633(6) 1 calc PR A 1
C27A C 0.5505(7) 0.3652(5) -0.5898(7) 0.073(5) Uani 0.633(6) 1 d PG A 1
C28A C 0.5073(5) 0.4261(6) -0.5726(8) 0.098(6) Uani 0.633(6) 1 d PG A 1
H28A H 0.4482 0.4226 -0.5812 0.117 Uiso 0.633(6) 1 calc PR A 1
C29A C 0.5515(7) 0.4923(5) -0.5425(8) 0.094(6) Uani 0.633(6) 1 d PG A 1
H29A H 0.5223 0.5335 -0.5308 0.112 Uiso 0.633(6) 1 calc PR A 1
C30A C 0.534(2) 0.2485(11) -0.635(3) 0.125(9) Uani 0.633(6) 1 d P A 1
H30A H 0.5348 0.2493 -0.6873 0.187 Uiso 0.633(6) 1 calc PR A 1
H30B H 0.5034 0.2038 -0.6277 0.187 Uiso 0.633(6) 1 calc PR A 1
H30C H 0.5921 0.2476 -0.5982 0.187 Uiso 0.633(6) 1 calc PR A 1
O4B O 0.5456(16) 0.2990(16) -0.6502(15) 0.096(4) Uiso 0.367(6) 1 d P A 2
C24B C 0.6505(13) 0.5001(7) -0.5280(10) 0.044(2) Uani 0.367(6) 1 d PG A 2
C25B C 0.6446(12) 0.4404(8) -0.4809(9) 0.063(4) Uani 0.367(6) 1 d PG A 2
H25B H 0.6599 0.4475 -0.4272 0.075 Uiso 0.367(6) 1 calc PR A 2
C26B C 0.6160(13) 0.3700(8) -0.5134(10) 0.069(4) Uani 0.367(6) 1 d PG A 2
H26B H 0.6120 0.3296 -0.4816 0.083 Uiso 0.367(6) 1 calc PR A 2
C27B C 0.5934(13) 0.3595(8) -0.5930(10) 0.073(5) Uani 0.367(6) 1 d PGD A 2
C28B C 0.5993(13) 0.4193(9) -0.6400(9) 0.098(6) Uani 0.367(6) 1 d PG A 2
H28B H 0.5840 0.4121 -0.6938 0.117 Uiso 0.367(6) 1 calc PR A 2
C29B C 0.6279(13) 0.4896(8) -0.6075(10) 0.094(6) Uani 0.367(6) 1 d PG A 2
H29B H 0.6319 0.5300 -0.6394 0.112 Uiso 0.367(6) 1 calc PR A 2
C30B C 0.552(4) 0.2278(15) -0.628(7) 0.125(9) Uani 0.367(6) 1 d PD A 2
H30D H 0.6038 0.2058 -0.6311 0.187 Uiso 0.367(6) 1 calc PR A 2
H30E H 0.5023 0.1998 -0.6606 0.187 Uiso 0.367(6) 1 calc PR A 2
H30F H 0.5533 0.2253 -0.5743 0.187 Uiso 0.367(6) 1 calc PR A 2
C31 C 0.7173(5) 0.7793(5) -0.2955(5) 0.044(2) Uani 1 1 d . A .
C32 C 0.6963(6) 0.8441(5) -0.3404(5) 0.049(2) Uani 1 1 d . . .
H32A H 0.6895 0.8409 -0.3933 0.059 Uiso 1 1 calc R A .
C33 C 0.6848(6) 0.9135(5) -0.3101(5) 0.056(2) Uani 1 1 d . A .
H33A H 0.6727 0.9569 -0.3415 0.068 Uiso 1 1 calc R . .
C34 C 0.6913(7) 0.9181(5) -0.2336(6) 0.063(3) Uani 1 1 d . . .
C35 C 0.7095(8) 0.8544(6) -0.1884(6) 0.079(3) Uani 1 1 d . A .
H35A H 0.7117 0.8568 -0.1366 0.095 Uiso 1 1 calc R . .
C36 C 0.7244(7) 0.7865(5) -0.2189(6) 0.064(3) Uani 1 1 d . . .
H36A H 0.7400 0.7440 -0.1863 0.076 Uiso 1 1 calc R A .
O5A O 0.6957(12) 0.9885(7) -0.1944(6) 0.053(2) Uiso 0.60(3) 1 d P A 1
C37A C 0.6883(14) 1.0552(10) -0.2357(10) 0.060(5) Uiso 0.60(3) 1 d P A 1
H37A H 0.6928 1.0979 -0.2014 0.090 Uiso 0.60(3) 1 calc PR A 1
H37B H 0.6330 1.0565 -0.2773 0.090 Uiso 0.60(3) 1 calc PR A 1
H37C H 0.7339 1.0579 -0.2575 0.090 Uiso 0.60(3) 1 calc PR A 1
O5B O 0.6591(18) 0.9765(10) -0.2001(10) 0.053(2) Uiso 0.40(3) 1 d P A 2
C37B C 0.645(2) 1.0446(16) -0.2413(16) 0.063(8) Uiso 0.40(3) 1 d P A 2
H37D H 0.6238 1.0823 -0.2139 0.095 Uiso 0.40(3) 1 calc PR A 2
H37E H 0.6031 1.0368 -0.2926 0.095 Uiso 0.40(3) 1 calc PR A 2
H37F H 0.6986 1.0621 -0.2458 0.095 Uiso 0.40(3) 1 calc PR A 2
C38 C 0.7123(5) 0.6452(5) -0.3009(5) 0.042(2) Uani 1 1 d . A .
H38A H 0.6818 0.6465 -0.2662 0.051 Uiso 0.384(4) 1 calc PR . .
O6A O 0.5910(13) 0.3226(12) -0.2387(12) 0.069(3) Uiso 0.384(4) 1 d P A 1
C39A C 0.7028(10) 0.5195(7) -0.2877(10) 0.032(3) Uiso 0.384(4) 1 d PG A 1
C40A C 0.7486(8) 0.4523(8) -0.2790(10) 0.051(4) Uiso 0.384(4) 1 d PG A 1
H40A H 0.8030 0.4519 -0.2845 0.061 Uiso 0.384(4) 1 calc PR A 1
C41A C 0.7141(10) 0.3856(7) -0.2624(10) 0.056(4) Uiso 0.384(4) 1 d PG A 1
H41A H 0.7451 0.3401 -0.2566 0.067 Uiso 0.384(4) 1 calc PR A 1
C42A C 0.6337(10) 0.3861(7) -0.2544(10) 0.051(4) Uiso 0.384(4) 1 d PG A 1
C43A C 0.5879(8) 0.4533(9) -0.2630(11) 0.070(5) Uiso 0.384(4) 1 d PG A 1
H43A H 0.5336 0.4537 -0.2576 0.084 Uiso 0.384(4) 1 calc PR A 1
C44A C 0.6225(10) 0.5200(7) -0.2796(10) 0.072(5) Uiso 0.384(4) 1 d PG A 1
H44A H 0.5915 0.5655 -0.2855 0.087 Uiso 0.384(4) 1 calc PR A 1
C45A C 0.623(3) 0.249(3) -0.239(3) 0.082(6) Uiso 0.384(4) 1 d P A 1
H45A H 0.6143 0.2338 -0.2924 0.124 Uiso 0.384(4) 1 calc PR A 1
H45B H 0.5932 0.2138 -0.2168 0.124 Uiso 0.384(4) 1 calc PR A 1
H45C H 0.6841 0.2478 -0.2094 0.124 Uiso 0.384(4) 1 calc PR A 1
O6B O 0.6288(15) 0.3186(13) -0.2064(13) 0.069(3) Uiso 0.344(6) 1 d P A 2
C39B C 0.6976(12) 0.5105(8) -0.3016(10) 0.032(3) Uiso 0.344(6) 1 d PG A 2
C40B C 0.6713(12) 0.4467(9) -0.3481(8) 0.051(4) Uiso 0.344(6) 1 d PG A 2
H40B H 0.6676 0.4482 -0.4003 0.061 Uiso 0.344(6) 1 calc PR A 2
C41B C 0.6506(12) 0.3807(8) -0.3173(9) 0.056(4) Uiso 0.344(6) 1 d PG A 2
H41B H 0.6329 0.3376 -0.3487 0.067 Uiso 0.344(6) 1 calc PR A 2
C42B C 0.6562(12) 0.3785(8) -0.2400(10) 0.051(4) Uiso 0.344(6) 1 d PG A 2
C43B C 0.6825(13) 0.4423(11) -0.1936(8) 0.070(5) Uiso 0.344(6) 1 d PG A 2
H43B H 0.6863 0.4408 -0.1414 0.084 Uiso 0.344(6) 1 calc PR A 2
C44B C 0.7032(12) 0.5083(9) -0.2244(9) 0.072(5) Uiso 0.344(6) 1 d PG A 2
H44B H 0.7209 0.5514 -0.1930 0.087 Uiso 0.344(6) 1 calc PR A 2
C45B C 0.5887(18) 0.2584(18) -0.2548(18) 0.082(6) Uiso 0.482(8) 1 d P A 2
H45D H 0.5407 0.2775 -0.2980 0.124 Uiso 0.482(8) 1 calc PR A 2
H45E H 0.5679 0.2222 -0.2257 0.124 Uiso 0.482(8) 1 calc PR A 2
H45F H 0.6295 0.2339 -0.2743 0.124 Uiso 0.482(8) 1 calc PR A 2
O6C O 0.6575(17) 0.2776(15) -0.2766(16) 0.069(3) Uiso 0.271(6) 1 d P A 3
C39C C 0.7149(14) 0.5035(9) -0.3073(14) 0.032(3) Uiso 0.271(6) 1 d PG A 3
C40C C 0.7748(11) 0.4453(11) -0.2930(14) 0.051(4) Uiso 0.271(6) 1 d PG A 3
H40C H 0.8312 0.4557 -0.2906 0.061 Uiso 0.271(6) 1 calc PR A 3
C41C C 0.7512(12) 0.3719(10) -0.2822(14) 0.056(4) Uiso 0.271(6) 1 d PG A 3
H41C H 0.7917 0.3326 -0.2725 0.067 Uiso 0.271(6) 1 calc PR A 3
C42C C 0.6677(14) 0.3566(9) -0.2856(14) 0.051(4) Uiso 0.271(6) 1 d PG A 3
C43C C 0.6078(11) 0.4148(13) -0.2999(15) 0.070(5) Uiso 0.271(6) 1 d PG A 3
H43C H 0.5514 0.4044 -0.3022 0.084 Uiso 0.271(6) 1 calc PR A 3
C44C C 0.6314(13) 0.4882(11) -0.3107(14) 0.072(5) Uiso 0.271(6) 1 d PG A 3
H44C H 0.5910 0.5275 -0.3204 0.087 Uiso 0.271(6) 1 calc PR A 3
C45C C 0.653(3) 0.260(4) -0.222(4) 0.082(6) Uiso 0.271(6) 1 d P A 3
H45G H 0.6600 0.3039 -0.1884 0.124 Uiso 0.271(6) 1 calc PR A 3
H45H H 0.6978 0.2236 -0.1975 0.124 Uiso 0.271(6) 1 calc PR A 3
H45I H 0.5973 0.2374 -0.2306 0.124 Uiso 0.271(6) 1 calc PR A 3
C1S C 0.8693(6) 0.3846(5) -0.2719(5) 0.052(2) Uiso 1 1 d . . 4
C2S C 0.9746(17) 0.3783(13) -0.2315(16) 0.185(10) Uiso 1 1 d . . 4
C46 C 0.9587(4) 0.6387(4) -0.2820(4) 0.0247(15) Uani 1 1 d . . .
C47 C 0.9627(5) 0.7699(4) -0.2793(4) 0.0288(16) Uani 1 1 d . . .
C48 C 0.9211(5) 0.8413(4) -0.3091(4) 0.0336(18) Uani 1 1 d . . .
C49 C 0.8381(11) 0.0826(10) -0.3794(10) 0.138(6) Uiso 1 1 d . . .
H49A H 0.8674 0.0969 -0.3251 0.165 Uiso 1 1 calc R B 1
H49B H 0.8273 0.0281 -0.3791 0.165 Uiso 1 1 calc R B 1
Cl1A Cl 0.7319(19) 0.1269(17) -0.4067(17) 0.112(2) Uiso 0.154(3) 1 d P C 1
Cl2A Cl 0.9047(16) 0.0908(14) -0.4175(14) 0.1047(19) Uiso 0.154(3) 1 d P C 1
Cl1B Cl 0.7633(8) 0.1613(5) -0.3849(5) 0.112(2) Uiso 0.538(10) 1 d P C 2
Cl2B Cl 0.7995(7) 0.0455(5) -0.4727(5) 0.1047(19) Uiso 0.538(10) 1 d P C 2
Cl1C Cl 0.8075(13) 0.1793(9) -0.3738(9) 0.112(2) Uiso 0.308(10) 1 d P C 3
Cl2C Cl 0.8395(12) 0.0529(8) -0.4677(8) 0.1047(19) Uiso 0.308(10) 1 d P C 3
O1SA O 1.0381(15) 0.3388(13) -0.2434(15) 0.022(6) Uiso 0.25 1 d P . 4
O1SB O 1.062(2) 0.3351(16) -0.2191(18) 0.047(9) Uiso 0.25 1 d P . 4
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Mo2 Mo1 N3 92.88(17) . . y
Mo2 Mo1 N5 92.95(16) . . y
N3 Mo1 N5 90.2(2) . . y
Mo2 Mo1 N1 91.85(17) . . y
N3 Mo1 N1 89.6(2) . . y
N5 Mo1 N1 175.2(2) . . y
Mo2 Mo1 N7 90.19(15) . . y
N3 Mo1 N7 176.6(2) . . y
N5 Mo1 N7 88.1(2) . . y
N1 Mo1 N7 91.9(2) . . y
Mo1 Mo2 N2 93.72(18) . . y
Mo1 Mo2 N6 92.67(18) . . y
N2 Mo2 N6 173.6(3) . . y
Mo1 Mo2 N4 92.71(17) . . y
N2 Mo2 N4 89.6(2) . . y
N6 Mo2 N4 90.2(3) . . y
Mo1 Mo2 O7 94.26(13) . . y
N2 Mo2 O7 89.1(2) . . y
N6 Mo2 O7 90.3(2) . . y
N4 Mo2 O7 173.0(2) . . y
C12 O2 C15 113.4(11) . . n
C19 O3 C22 116.8(8) . . n
C46 O7 Mo2 118.4(4) . . y
C8 N1 C1A 113.5(7) . . y
C8 N1 C1B 123.2(9) . . y
C1A N1 C1B 14.3(11) . . y
C8 N1 Mo1 115.4(5) . . y
C1A N1 Mo1 130.8(6) . . y
C1B N1 Mo1 119.2(9) . . y
C8 N2 C9 119.8(7) . . y
C8 N2 Mo2 117.1(5) . . y
C9 N2 Mo2 122.7(5) . . y
C23 N3 C16 118.9(6) . . y
C23 N3 Mo1 116.8(5) . . y
C16 N3 Mo1 123.8(5) . . y
C23 N4 C24B 120.3(9) . . y
C23 N4 C24A 116.4(7) . . y
C24B N4 C24A 6.3(11) . . y
C23 N4 Mo2 117.1(5) . . y
C24B N4 Mo2 122.4(9) . . y
C24A N4 Mo2 126.5(6) . . y
C38 N5 C31 118.7(6) . . y
C38 N5 Mo1 115.5(5) . . y
C31 N5 Mo1 125.6(5) . . y
C38 N6 C39A 109.7(8) . . y
C38 N6 C39C 131.5(11) . . y
C39A N6 C39C 22.0(11) . . y
C38 N6 C39B 118.0(9) . . y
C39A N6 C39B 11.3(10) . . y
C39C N6 C39B 14.1(12) . . y
C38 N6 Mo2 118.1(5) . . y
C39A N6 Mo2 132.1(7) . . y
C39C N6 Mo2 110.1(10) . . y
C39B N6 Mo2 122.9(8) . . y
C46 N7 C47 116.3(6) . . y
C46 N7 Mo1 118.0(4) . . y
C47 N7 Mo1 125.7(4) . . y
C7A O1A C4A 118.1(11) . . n
C2A C1A C6A 120.0 . . y
C2A C1A N1 122.3(7) . . n
C6A C1A N1 117.4(7) . . n
C3A C2A C1A 120.0 . . n
C2A C3A C4A 120.0 . . n
O1A C4A C3A 115.5(8) . . n
O1A C4A C5A 124.5(8) . . n
C3A C4A C5A 120.0 . . n
C6A C5A C4A 120.0 . . n
C5A C6A C1A 120.0 . . n
C4B O1B C7B 116(2) . . n
C2B C1B C6B 120.0 . . n
C2B C1B N1 118.0(12) . . n
C6B C1B N1 121.9(12) . . n
C1B C2B C3B 120.0 . . n
C4B C3B C2B 120.0 . . n
O1B C4B C5B 122.8(14) . . n
O1B C4B C3B 117.2(14) . . n
C5B C4B C3B 120.0 . . n
C4B C5B C6B 120.0 . . n
C5B C6B C1B 120.0 . . n
N2 C8 N1 121.9(7) . . y
C14 C9 C10 117.5(9) . . n
C14 C9 N2 123.8(8) . . n
C10 C9 N2 118.3(7) . . n
C11 C10 C9 122.7(10) . . n
C12 C11 C10 120.8(12) . . n
C11 C12 O2 128.6(12) . . n
C11 C12 C13 118.7(10) . . n
O2 C12 C13 112.5(11) . . n
C12 C13 C14 121.2(9) . . n
C9 C14 C13 118.9(10) . . n
C17 C16 C21 117.0(8) . . n
C17 C16 N3 122.1(7) . . n
C21 C16 N3 120.7(7) . . n
C16 C17 C18 121.7(9) . . n
C17 C18 C19 119.9(10) . . n
C20 C19 O3 124.9(9) . . n
C20 C19 C18 119.2(9) . . n
O3 C19 C18 115.9(9) . . n
C19 C20 C21 120.3(9) . . n
C20 C21 C16 122.0(8) . . n
N4 C23 N3 120.5(6) . . y
C30A O4A C27A 116.7(18) . . n
C25A C24A C29A 120.0 . . n
C25A C24A N4 122.5(7) . . n
C29A C24A N4 117.5(7) . . n
C26A C25A C24A 120.0 . . n
C27A C26A C25A 120.0 . . n
C26A C27A C28A 120.0 . . n
C26A C27A O4A 124.9(8) . . n
C28A C27A O4A 115.0(8) . . n
C27A C28A C29A 120.0 . . n
C28A C29A C24A 120.0 . . n
C30B O4B C27B 119(4) . . n
N4 C24B C25B 121.1(11) . . n
N4 C24B C29B 118.9(11) . . n
C25B C24B C29B 120.0 . . n
C24B C25B C26B 120.0 . . n
C27B C26B C25B 120.0 . . n
C26B C27B C28B 120.0 . . n
C26B C27B O4B 135.3(14) . . n
C28B C27B O4B 103.7(14) . . n
C29B C28B C27B 120.0 . . n
C28B C29B C24B 120.0 . . n
C36 C31 C32 116.6(8) . . n
C36 C31 N5 122.5(8) . . n
C32 C31 N5 120.8(7) . . n
C31 C32 C33 122.2(8) . . n
C34 C33 C32 119.3(9) . . n
C35 C34 C33 119.6(9) . . n
C35 C34 O5B 112.2(11) . . n
C33 C34 O5B 125.9(11) . . n
C35 C34 O5A 116.7(9) . . n
C33 C34 O5A 122.7(10) . . n
O5B C34 O5A 25.2(8) . . n
C34 C35 C36 120.0(9) . . n
C31 C36 C35 122.1(9) . . n
C37A O5A C34 119.1(11) . . n
C37B O5B C34 114.6(17) . . n
N6 C38 N5 120.7(7) . . y
C42A O6A C45A 121(3) . . n
C40A C39A C44A 120.0 . . n
C40A C39A N6 114.7(10) . . n
C44A C39A N6 123.5(10) . . n
C39A C40A C41A 120.0 . . n
C42A C41A C40A 120.0 . . n
C41A C42A C43A 120.0 . . n
C41A C42A O6A 125.8(13) . . n
C43A C42A O6A 114.2(13) . . n
C42A C43A C44A 120.0 . . n
C43A C44A C39A 120.0 . . n
C42B O6B C45B 117(2) . . n
C40B C39B C44B 120.0 . . n
C40B C39B N6 125.6(11) . . n
C44B C39B N6 113.7(11) . . n
C41B C40B C39B 120.0 . . n
C40B C41B C42B 120.0 . . n
O6B C42B C41B 124.2(15) . . n
O6B C42B C43B 115.5(15) . . n
C41B C42B C43B 120.0 . . n
C44B C43B C42B 120.0 . . n
C43B C44B C39B 120.0 . . n
C45C O6C C42C 116(4) . . n
C40C C39C C44C 120.0 . . n
C40C C39C N6 122.6(14) . . n
C44C C39C N6 117.3(14) . . n
C41C C40C C39C 120.0 . . n
C40C C41C C42C 120.0 . . n
C43C C42C C41C 120.0 . . n
C43C C42C O6C 130.0(18) . . n
C41C C42C O6C 110.0(18) . . n
C44C C43C C42C 120.0 . . n
C43C C44C C39C 120.0 . . n
O1SB C1S O1SA 16.5(13) 2_754 2_754 n
O1SB C1S C2S 43.8(13) 2_754 . n
O1SA C1S C2S 28.7(10) 2_754 . n
O1SA C2S C2S 78(3) 2_754 2_754 n
O1SA C2S O1SA 62(3) 2_754 . n
C2S C2S O1SA 36.8(14) 2_754 . n
O1SA C2S O1SB 19(2) 2_754 2_754 n
C2S C2S O1SB 81(2) 2_754 2_754 n
O1SA C2S O1SB 76(2) . 2_754 n
O1SA C2S C1S 77(3) 2_754 . n
C2S C2S C1S 124(3) 2_754 . n
O1SA C2S C1S 137(2) . . n
O1SB C2S C1S 60.8(19) 2_754 . n
O1SA C2S O1SB 74(3) 2_754 . n
C2S C2S O1SB 47.4(18) 2_754 . n
O1SA C2S O1SB 16.7(14) . . n
O1SB C2S O1SB 90(3) 2_754 . n
C1S C2S O1SB 151(2) . . n
O7 C46 N7 119.2(6) . . y
O7 C46 C46 120.1(4) . 2_754 y
N7 C46 C46 120.7(4) . 2_754 y
C47 C47 N7 123.0(4) 2_754 . y
C47 C47 C48 119.5(4) 2_754 . y
N7 C47 C48 117.5(6) . . y
N8 C48 C47 178.0(9) . . y
Cl2A C49 Cl2C 48.5(12) . . n
Cl2A C49 Cl2B 70.0(12) . . n
Cl2C C49 Cl2B 21.8(6) . . n
Cl2A C49 Cl1C 101.7(15) . . n
Cl2C C49 Cl1C 116.3(12) . . n
Cl2B C49 Cl1C 113.6(11) . . n
Cl2A C49 Cl1A 128.5(17) . . n
Cl2C C49 Cl1A 101.4(15) . . n
Cl2B C49 Cl1A 84.2(13) . . n
Cl1C C49 Cl1A 49.1(12) . . n
Cl2A C49 Cl1B 119.4(15) . . n
Cl2C C49 Cl1B 114.1(11) . . n
Cl2B C49 Cl1B 102.6(10) . . n
Cl1C C49 Cl1B 24.0(6) . . n
Cl1A C49 Cl1B 25.5(9) . . n
O1SB O1SA C2S 126(6) . 2_754 n
O1SB O1SA O1SA 131(7) . 2_754 n
C2S O1SA O1SA 81(3) 2_754 2_754 n
O1SB O1SA C2S 111(5) . . n
C2S O1SA C2S 66(3) 2_754 . n
O1SA O1SA C2S 37.2(14) 2_754 . n
O1SB O1SA C1S 60(5) . 2_754 n
C2S O1SA C1S 74(3) 2_754 2_754 n
O1SA O1SA C1S 151.0(9) 2_754 2_754 n
C2S O1SA C1S 116.6(17) . 2_754 n
O1SB O1SA O1SB 143(5) . 2_754 n
C2S O1SA O1SB 76(3) 2_754 2_754 n
O1SA O1SA O1SB 13.6(19) 2_754 2_754 n
C2S O1SA O1SB 47.1(15) . 2_754 n
C1S O1SA O1SB 150(2) 2_754 2_754 n
O1SA O1SB C1S 104(5) . 2_754 n
O1SA O1SB O1SA 35(5) . 2_754 n
C1S O1SB O1SA 131(2) 2_754 2_754 n
O1SA O1SB C2S 34(4) . 2_754 n
C1S O1SB C2S 75.4(19) 2_754 2_754 n
O1SA O1SB C2S 56(2) 2_754 2_754 n
O1SA O1SB C2S 52(5) . . n
C1S O1SB C2S 113.4(19) 2_754 . n
O1SA O1SB C2S 30.3(12) 2_754 . n
C2S O1SB C2S 51(2) 2_754 . 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 2.0949(10) . y
Mo1 N3 2.138(6) . y
Mo1 N5 2.170(6) . y
Mo1 N1 2.178(6) . y
Mo1 N7 2.192(5) . y
Mo2 N2 2.120(7) . y
Mo2 N6 2.130(7) . y
Mo2 N4 2.133(6) . y
Mo2 O7 2.145(5) . y
O2 C12 1.387(12) . n
O2 C15 1.412(17) . n
O3 C19 1.371(11) . n
O3 C22 1.421(13) . n
O7 C46 1.278(8) . y
N1 C8 1.328(10) . y
N1 C1A 1.439(10) . y
N1 C1B 1.478(15) . y
N2 C8 1.307(10) . y
N2 C9 1.436(10) . y
N3 C23 1.327(9) . y
N3 C16 1.415(10) . y
N4 C23 1.327(9) . y
N4 C24B 1.369(13) . y
N4 C24A 1.476(9) . y
N5 C38 1.336(10) . y
N5 C31 1.421(10) . y
N6 C38 1.318(10) . y
N6 C39A 1.429(13) . y
N6 C39C 1.433(16) . y
N6 C39B 1.473(14) . y
N7 C46 1.346(9) . y
N7 C47 1.387(9) . y
N8 C48 1.146(10) . y
O1A C7A 1.38(2) . n
O1A C4A 1.383(12) . n
C1A C2A 1.3900 . n
C1A C6A 1.3900 . n
C2A C3A 1.3900 . n
C3A C4A 1.3900 . n
C4A C5A 1.3900 . n
C5A C6A 1.3900 . n
O1B C4B 1.38(2) . n
O1B C7B 1.46(4) . n
C1B C2B 1.3900 . n
C1B C6B 1.3900 . n
C2B C3B 1.3900 . n
C3B C4B 1.3900 . n
C4B C5B 1.3900 . n
C5B C6B 1.3900 . n
C9 C14 1.383(12) . n
C9 C10 1.382(13) . n
C10 C11 1.379(14) . n
C11 C12 1.325(15) . n
C12 C13 1.398(16) . n
C13 C14 1.410(14) . n
C16 C17 1.376(12) . n
C16 C21 1.386(11) . n
C17 C18 1.381(13) . n
C18 C19 1.390(14) . n
C19 C20 1.359(13) . n
C20 C21 1.377(12) . n
O4A C30A 1.18(3) . n
O4A C27A 1.406(10) . n
C24A C25A 1.3900 . n
C24A C29A 1.3900 . n
C25A C26A 1.3900 . n
C26A C27A 1.3900 . n
C27A C28A 1.3900 . n
C28A C29A 1.3900 . n
O4B C30B 1.32(6) . n
O4B C27B 1.52(3) . n
C24B C25B 1.3900 . n
C24B C29B 1.3900 . n
C25B C26B 1.3900 . n
C26B C27B 1.3900 . n
C27B C28B 1.3900 . n
C28B C29B 1.3900 . n
C31 C36 1.377(12) . n
C31 C32 1.384(12) . n
C32 C33 1.388(12) . n
C33 C34 1.374(12) . n
C34 C35 1.370(13) . n
C34 O5B 1.398(19) . n
C34 O5A 1.427(15) . n
C35 C36 1.383(13) . n
O5A C37A 1.39(2) . n
O5B C37B 1.40(3) . n
O6A C42A 1.41(2) . n
O6A C45A 1.41(5) . n
C39A C40A 1.3900 . n
C39A C44A 1.3900 . n
C40A C41A 1.3900 . n
C41A C42A 1.3900 . n
C42A C43A 1.3900 . n
C43A C44A 1.3900 . n
O6B C42B 1.38(3) . n
O6B C45B 1.40(4) . n
C39B C40B 1.3900 . n
C39B C44B 1.3900 . n
C40B C41B 1.3900 . n
C41B C42B 1.3900 . n
C42B C43B 1.3900 . n
C43B C44B 1.3900 . n
O6C C45C 1.08(7) . n
O6C C42C 1.42(3) . n
C39C C40C 1.3900 . n
C39C C44C 1.3900 . n
C40C C41C 1.3900 . n
C41C C42C 1.3900 . n
C42C C43C 1.3900 . n
C43C C44C 1.3900 . n
C1S O1SB 1.49(3) 2_754 n
C1S O1SA 1.67(2) 2_754 n
C1S C2S 1.65(3) . n
C2S O1SA 0.82(3) 2_754 n
C2S C2S 1.25(4) 2_754 n
C2S O1SA 1.34(3) . n
C2S O1SB 1.18(3) 2_754 n
C2S O1SB 1.59(4) . n
C46 C46 1.467(14) 2_754 y
C47 C47 1.332(14) 2_754 y
C47 C48 1.452(11) . y
C49 Cl2A 1.50(3) . n
C49 Cl2C 1.71(2) . n
C49 Cl2B 1.738(19) . n
C49 Cl1C 1.80(2) . n
C49 Cl1A 1.83(3) . n
C49 Cl1B 1.842(19) . n
O1SA O1SB 0.49(3) . n
O1SA C2S 0.82(3) 2_754 n
O1SA O1SA 1.20(4) 2_754 n
O1SA C1S 1.67(2) 2_754 n
O1SA O1SB 1.57(4) 2_754 n
O1SB C1S 1.49(3) 2_754 n
O1SB O1SA 1.57(4) 2_754 n
O1SB C2S 1.18(3) 2_754 n
