#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/37/4113704.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_4113704
loop_
_publ_author_name
'F. Albert Cotton'
'James P. Donahue'
'Carlos A. Murillo'
_publ_section_title
;
 Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and
 Chromophoric Centers: Syntheses, Structures, and Electrochemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5436
_journal_page_last               5450
_journal_paper_doi               10.1021/ja029101i
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety
;
[Mo2 (H3 C O C6 H4 N)2 C H)3 (O2 C C C H)] . (C H2 Cl2)0.5 .
(C6 H14)0.5
;
_chemical_formula_sum            'C51.5 H54 Cl Mo2 N6 O8'
_chemical_formula_weight         1112.34
_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                101.04(3)
_cell_angle_beta                 90.23(3)
_cell_angle_gamma                93.04(3)
_cell_formula_units_Z            4
_cell_length_a                   10.527(2)
_cell_length_b                   19.057(4)
_cell_length_c                   25.424(5)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.1
_cell_volume                     4998.4(18)
_computing_cell_refinement       'MADNES (Nonius, 1989)'
_computing_data_collection       'MADNES (Nonius, 1989)'
_computing_data_reduction        'PROCOR (Kabsch, 1988)'
_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 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'Nonius FAST area detector'
_diffrn_measurement_method       'ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22364
_diffrn_reflns_theta_full        22.74
_diffrn_reflns_theta_max         22.74
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       wedge
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1185
_refine_ls_number_reflns         12107
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          0.070
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0654P)²+42.9322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                9607
_reflns_number_total             12107
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja029101isi20030123_021228_11.cif
_cod_data_source_block           xl
_cod_original_cell_volume        4998.4(17)
_cod_original_formula_sum        'C51.50 H54 Cl Mo2 N6 O8'
_cod_database_code               4113704
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 0.48588(6) 0.29979(4) 0.14370(3) 0.0344(2) Uani 1 1 d . . .
Mo2 Mo 0.35923(6) 0.26546(4) 0.19787(3) 0.0359(2) Uani 1 1 d . . .
Mo3 Mo 0.39180(6) 0.21329(4) 0.67871(3) 0.0344(2) Uani 1 1 d . . .
Mo4 Mo 0.27268(6) 0.17690(4) 0.73448(3) 0.0365(2) Uani 1 1 d . . .
Cl1 Cl 0.0574(6) 0.0805(3) 0.3906(2) 0.166(2) Uiso 1 1 d . A .
Cl2A Cl -0.0512(13) 0.1986(7) 0.3556(7) 0.190(4) Uiso 0.593(12) 1 d P A 1
Cl2B Cl -0.0849(18) 0.2032(10) 0.3969(10) 0.190(4) Uiso 0.407(12) 1 d P A 2
O1 O 0.3464(5) 0.2826(3) 0.0801(2) 0.0386(13) Uani 1 1 d . . .
O2 O 0.2126(5) 0.2429(3) 0.1369(2) 0.0424(14) Uani 1 1 d . . .
O3 O 0.8729(7) 0.1173(5) -0.0546(3) 0.077(2) Uani 1 1 d . . .
O4 O 0.1673(6) -0.0833(4) 0.2416(3) 0.0657(19) Uani 1 1 d . . .
O5 O 1.0716(6) 0.4752(4) 0.1506(3) 0.0658(19) Uani 1 1 d . . .
O6 O 0.4021(10) 0.2025(8) 0.4565(4) 0.152(6) Uani 1 1 d . . .
O9 O 0.2410(5) 0.1974(3) 0.6192(2) 0.0394(13) Uani 1 1 d . . .
O10 O 0.1150(5) 0.1577(3) 0.6779(2) 0.0410(14) Uani 1 1 d . . .
O13 O 0.9939(6) 0.3893(4) 0.6965(3) 0.0679(19) Uani 1 1 d . . .
O16 O -0.1467(9) 0.3115(5) 0.9287(4) 0.107(3) Uani 1 1 d . . .
N1 N 0.5393(6) 0.1920(3) 0.1144(3) 0.0340(15) Uani 1 1 d . . .
N2 N 0.4030(6) 0.1552(4) 0.1756(3) 0.0366(16) Uani 1 1 d . . .
N3 N 0.6348(6) 0.3225(4) 0.2013(3) 0.0362(16) Uani 1 1 d . . .
N4 N 0.4970(6) 0.2858(4) 0.2614(2) 0.0368(16) Uani 1 1 d . . .
N5 N 0.4307(6) 0.4088(4) 0.1637(3) 0.0381(16) Uani 1 1 d . B .
N6 N 0.2880(6) 0.3699(4) 0.2212(3) 0.0459(18) Uani 1 1 d . C .
N7 N 0.4440(6) 0.1059(4) 0.6451(3) 0.0367(16) Uani 1 1 d . . .
N8 N 0.3160(6) 0.0683(4) 0.7076(3) 0.0394(16) Uani 1 1 d . . .
N9 N 0.5490(6) 0.2331(3) 0.7333(3) 0.0347(15) Uani 1 1 d . . .
N10 N 0.4189(6) 0.1893(4) 0.7927(3) 0.0412(17) Uani 1 1 d . F .
N11 N 0.3385(6) 0.3210(4) 0.7027(2) 0.0365(16) Uani 1 1 d . G .
N12 N 0.2080(6) 0.2813(4) 0.7640(2) 0.0384(16) Uani 1 1 d . . .
C1 C 0.2366(8) 0.2574(5) 0.0918(4) 0.041(2) Uani 1 1 d . . .
C2 C 0.1377(8) 0.2470(5) 0.0513(4) 0.047(2) Uani 1 1 d . . .
C3 C 0.0609(9) 0.2410(6) 0.0164(4) 0.058(3) Uani 1 1 d . . .
H3 H 0.0005 0.2363 -0.0111 0.070 Uiso 1 1 calc R . .
C4 C 0.4852(8) 0.1401(5) 0.1362(3) 0.041(2) Uani 1 1 d . . .
H4 H 0.5051 0.0929 0.1238 0.049 Uiso 1 1 calc R . .
C5 C 0.6287(7) 0.1720(4) 0.0729(3) 0.0358(19) Uani 1 1 d . . .
C6 C 0.7196(9) 0.1241(5) 0.0756(4) 0.055(2) Uani 1 1 d . . .
H6 H 0.7251 0.1046 0.1063 0.066 Uiso 1 1 calc R . .
C7 C 0.8037(10) 0.1032(6) 0.0346(4) 0.064(3) Uani 1 1 d . . .
H7 H 0.8642 0.0703 0.0374 0.077 Uiso 1 1 calc R . .
C8 C 0.7945(9) 0.1334(6) -0.0114(4) 0.057(3) Uani 1 1 d . . .
C9 C 0.7066(10) 0.1827(6) -0.0138(4) 0.064(3) Uani 1 1 d . . .
H9 H 0.7023 0.2034 -0.0440 0.076 Uiso 1 1 calc R . .
C10 C 0.6248(9) 0.2023(5) 0.0273(3) 0.049(2) Uani 1 1 d . . .
H10 H 0.5658 0.2362 0.0248 0.059 Uiso 1 1 calc R . .
C11 C 0.9617(13) 0.0634(9) -0.0543(6) 0.111(5) Uani 1 1 d . . .
H11A H 1.0189 0.0777 -0.0242 0.166 Uiso 1 1 calc R . .
H11B H 1.0092 0.0572 -0.0869 0.166 Uiso 1 1 calc R . .
H11C H 0.9168 0.0191 -0.0516 0.166 Uiso 1 1 calc R . .
C12 C 0.3427(7) 0.0959(5) 0.1940(4) 0.039(2) Uani 1 1 d . . .
C13 C 0.3325(8) 0.0947(5) 0.2473(4) 0.049(2) Uani 1 1 d . . .
H13 H 0.3648 0.1338 0.2722 0.059 Uiso 1 1 calc R . .
C14 C 0.2752(9) 0.0367(5) 0.2653(4) 0.050(2) Uani 1 1 d . . .
H14 H 0.2712 0.0373 0.3019 0.060 Uiso 1 1 calc R . .
C15 C 0.2246(8) -0.0212(5) 0.2302(4) 0.049(2) Uani 1 1 d . . .
C16 C 0.2268(9) -0.0202(6) 0.1756(4) 0.059(3) Uani 1 1 d . . .
H16 H 0.1909 -0.0585 0.1509 0.071 Uiso 1 1 calc R . .
C17 C 0.2841(10) 0.0397(5) 0.1583(4) 0.058(3) Uani 1 1 d . . .
H17 H 0.2824 0.0415 0.1220 0.070 Uiso 1 1 calc R . .
C18 C 0.1841(11) -0.0936(6) 0.2942(5) 0.073(3) Uani 1 1 d . . .
H18A H 0.2733 -0.0920 0.3025 0.109 Uiso 1 1 calc R . .
H18B H 0.1459 -0.1394 0.2976 0.109 Uiso 1 1 calc R . .
H18C H 0.1445 -0.0566 0.3185 0.109 Uiso 1 1 calc R . .
C19 C 0.6120(8) 0.3128(4) 0.2503(3) 0.042(2) Uani 1 1 d . . .
H19 H 0.6746 0.3245 0.2769 0.050 Uiso 1 1 calc R . .
C20 C 0.7502(7) 0.3603(4) 0.1897(3) 0.039(2) Uani 1 1 d . . .
C21 C 0.7952(8) 0.4227(5) 0.2218(4) 0.048(2) Uani 1 1 d . . .
H21 H 0.7520 0.4405 0.2529 0.057 Uiso 1 1 calc R . .
C22 C 0.9052(9) 0.4608(5) 0.2089(4) 0.051(2) Uani 1 1 d . . .
H22 H 0.9369 0.5023 0.2316 0.061 Uiso 1 1 calc R . .
C23 C 0.9646(8) 0.4345(5) 0.1613(4) 0.052(2) Uani 1 1 d . . .
C24 C 0.9220(8) 0.3724(5) 0.1287(4) 0.054(2) Uani 1 1 d . . .
H24 H 0.9640 0.3550 0.0971 0.064 Uiso 1 1 calc R . .
C25 C 0.8136(8) 0.3350(5) 0.1434(4) 0.052(2) Uani 1 1 d . . .
H25 H 0.7842 0.2924 0.1215 0.062 Uiso 1 1 calc R . .
C26 C 1.1331(11) 0.4518(7) 0.1016(5) 0.083(4) Uani 1 1 d . . .
H26A H 1.1639 0.4051 0.1010 0.124 Uiso 1 1 calc R . .
H26B H 1.2032 0.4848 0.0980 0.124 Uiso 1 1 calc R . .
H26C H 1.0738 0.4495 0.0724 0.124 Uiso 1 1 calc R . .
C27 C 0.4757(8) 0.2665(5) 0.3119(3) 0.047(2) Uani 1 1 d . . .
C28 C 0.5663(10) 0.2363(7) 0.3381(4) 0.072(3) Uani 1 1 d . . .
H28 H 0.6459 0.2290 0.3229 0.087 Uiso 1 1 calc R . .
C29 C 0.5409(13) 0.2166(9) 0.3869(5) 0.110(6) Uani 1 1 d . . .
H29 H 0.6045 0.1987 0.4052 0.132 Uiso 1 1 calc R . .
C30 C 0.4190(12) 0.2239(8) 0.4083(5) 0.092(4) Uani 1 1 d . . .
C31 C 0.3272(11) 0.2534(6) 0.3819(4) 0.068(3) Uani 1 1 d . . .
H31 H 0.2466 0.2596 0.3964 0.081 Uiso 1 1 calc R . .
C32 C 0.3559(9) 0.2738(6) 0.3334(3) 0.055(3) Uani 1 1 d . . .
H32 H 0.2932 0.2926 0.3152 0.066 Uiso 1 1 calc R . .
C33 C 0.2859(12) 0.2142(9) 0.4814(5) 0.102(5) Uani 1 1 d . . .
H33A H 0.2925 0.2081 0.5179 0.153 Uiso 1 1 calc R . .
H33B H 0.2221 0.1805 0.4628 0.153 Uiso 1 1 calc R . .
H33C H 0.2626 0.2620 0.4806 0.153 Uiso 1 1 calc R . .
C34 C 0.3368(9) 0.4214(5) 0.1984(4) 0.048(2) Uani 1 1 d . . .
H34 H 0.3055 0.4669 0.2066 0.058 Uiso 1 1 calc R . .
C35 C 0.4803(8) 0.4644(5) 0.1373(3) 0.042(2) Uani 1 1 d . . .
O7A O 0.607(2) 0.6255(15) 0.0601(10) 0.099(4) Uiso 0.469(14) 1 d P B 1
C36A C 0.445(2) 0.5314(13) 0.1445(10) 0.055(4) Uiso 0.469(14) 1 d P B 1
H36A H 0.3817 0.5455 0.1692 0.066 Uiso 0.469(14) 1 calc PR B 1
C37A C 0.498(3) 0.5808(16) 0.1168(11) 0.073(5) Uiso 0.469(14) 1 d P B 1
H37A H 0.4684 0.6266 0.1253 0.087 Uiso 0.469(14) 1 calc PR B 1
C38A C 0.567(2) 0.5733(13) 0.0875(10) 0.048(3) Uiso 0.469(14) 1 d P B 1
C39A C 0.624(3) 0.4975(13) 0.0708(10) 0.066(4) Uiso 0.469(14) 1 d P B 1
H39A H 0.6844 0.4868 0.0444 0.079 Uiso 0.469(14) 1 calc PR B 1
C40A C 0.570(2) 0.4472(13) 0.1007(9) 0.054(4) Uiso 0.469(14) 1 d P B 1
H40A H 0.5993 0.4011 0.0946 0.065 Uiso 0.469(14) 1 calc PR B 1
C41A C 0.693(4) 0.607(2) 0.0147(17) 0.127(8) Uiso 0.469(14) 1 d P B 1
H41A H 0.7696 0.5903 0.0268 0.190 Uiso 0.469(14) 1 calc PR B 1
H41B H 0.7126 0.6493 -0.0002 0.190 Uiso 0.469(14) 1 calc PR B 1
H41C H 0.6519 0.5709 -0.0122 0.190 Uiso 0.469(14) 1 calc PR B 1
O7B O 0.646(2) 0.6047(12) 0.0441(9) 0.099(4) Uiso 0.531(14) 1 d P B 2
C36B C 0.485(2) 0.5388(11) 0.1627(9) 0.055(4) Uiso 0.531(14) 1 d P B 2
H36B H 0.4537 0.5526 0.1971 0.066 Uiso 0.531(14) 1 calc PR B 2
C37B C 0.536(2) 0.5896(14) 0.1353(10) 0.073(5) Uiso 0.531(14) 1 d P B 2
H37B H 0.5399 0.6382 0.1500 0.087 Uiso 0.531(14) 1 calc PR B 2
C38B C 0.590(2) 0.5590(12) 0.0755(8) 0.048(3) Uiso 0.531(14) 1 d P B 2
C39B C 0.570(2) 0.4956(12) 0.0570(10) 0.066(4) Uiso 0.531(14) 1 d P B 2
H39B H 0.5861 0.4802 0.0208 0.079 Uiso 0.531(14) 1 calc PR B 2
C40B C 0.524(2) 0.4448(11) 0.0850(8) 0.054(4) Uiso 0.531(14) 1 d P B 2
H40B H 0.5226 0.3967 0.0689 0.065 Uiso 0.531(14) 1 calc PR B 2
C41B C 0.620(3) 0.674(2) 0.0559(14) 0.127(8) Uiso 0.531(14) 1 d P B 2
H41D H 0.5294 0.6780 0.0563 0.190 Uiso 0.531(14) 1 calc PR B 2
H41E H 0.6560 0.6984 0.0292 0.190 Uiso 0.531(14) 1 calc PR B 2
H41F H 0.6555 0.6953 0.0904 0.190 Uiso 0.531(14) 1 calc PR B 2
C42 C 0.1870(9) 0.3825(6) 0.2587(4) 0.057(3) Uani 1 1 d . . .
O8A O -0.1333(16) 0.3788(9) 0.3567(7) 0.084(3) Uiso 0.536(8) 1 d P C 1
C43A C 0.1671(18) 0.4345(11) 0.2938(7) 0.046(3) Uiso 0.536(8) 1 d P C 1
H43A H 0.2243 0.4739 0.2961 0.055 Uiso 0.536(8) 1 calc PR C 1
C44A C 0.064(2) 0.4417(13) 0.3327(9) 0.059(4) Uiso 0.536(8) 1 d P C 1
H44A H 0.0560 0.4811 0.3602 0.070 Uiso 0.536(8) 1 calc PR C 1
C45A C -0.024(2) 0.3801(13) 0.3226(9) 0.055(4) Uiso 0.536(8) 1 d P C 1
C46A C -0.0148(18) 0.3196(12) 0.2828(8) 0.054(4) Uiso 0.536(8) 1 d P C 1
H46A H -0.0742 0.2810 0.2790 0.065 Uiso 0.536(8) 1 calc PR C 1
C47A C 0.0837(18) 0.3200(11) 0.2507(8) 0.047(3) Uiso 0.536(8) 1 d P C 1
H47A H 0.0913 0.2816 0.2224 0.057 Uiso 0.536(8) 1 calc PR C 1
O8B O -0.0661(19) 0.4379(10) 0.3850(7) 0.084(3) Uiso 0.464(8) 1 d P C 2
C43B C 0.220(2) 0.4536(12) 0.3043(8) 0.046(3) Uiso 0.464(8) 1 d P C 2
H43B H 0.2926 0.4833 0.3038 0.055 Uiso 0.464(8) 1 calc PR C 2
C44B C 0.130(2) 0.4659(13) 0.3436(9) 0.059(4) Uiso 0.464(8) 1 d P C 2
H44B H 0.1408 0.5053 0.3715 0.070 Uiso 0.464(8) 1 calc PR C 2
C45B C 0.020(3) 0.4179(15) 0.3416(10) 0.055(4) Uiso 0.464(8) 1 d P C 2
C46B C 0.003(2) 0.3561(15) 0.3028(11) 0.054(4) Uiso 0.464(8) 1 d P C 2
H46B H -0.0661 0.3235 0.3021 0.065 Uiso 0.464(8) 1 calc PR C 2
C47B C 0.099(2) 0.3475(13) 0.2651(9) 0.047(3) Uiso 0.464(8) 1 d P C 2
H47B H 0.0897 0.3049 0.2402 0.057 Uiso 0.464(8) 1 calc PR C 2
C48 C -0.172(2) 0.4276(15) 0.3883(9) 0.204(12) Uani 1 1 d . . .
H48A H -0.2465 0.4112 0.4053 0.306 Uiso 1 1 calc R C 1
H48B H -0.1942 0.4650 0.3699 0.306 Uiso 1 1 calc R C 1
H48C H -0.1078 0.4457 0.4149 0.306 Uiso 1 1 calc R C 1
C49 C 0.1350(8) 0.1733(4) 0.6330(3) 0.040(2) Uani 1 1 d . . .
C50 C 0.0330(9) 0.1591(5) 0.5933(4) 0.055(2) Uani 1 1 d . . .
C51 C -0.0463(12) 0.1470(7) 0.5598(5) 0.087(4) Uani 1 1 d . . .
H51 H -0.1092 0.1374 0.5332 0.104 Uiso 1 1 calc R . .
C52 C 0.3909(8) 0.0526(5) 0.6664(3) 0.042(2) Uani 1 1 d . . .
H52 H 0.4069 0.0052 0.6522 0.051 Uiso 1 1 calc R . .
C53 C 0.5218(7) 0.0872(4) 0.5989(3) 0.038(2) Uani 1 1 d . D .
C54 C 0.5905(8) 0.0265(5) 0.5886(3) 0.048(2) Uani 1 1 d . . .
H54 H 0.5870 -0.0046 0.6127 0.058 Uiso 1 1 calc R . .
C55 C 0.6644(9) 0.0107(5) 0.5435(4) 0.051(2) Uani 1 1 d . D .
H55 H 0.7107 -0.0302 0.5380 0.061 Uiso 1 1 calc R . .
C56 C 0.6696(8) 0.0550(5) 0.5070(3) 0.048(2) Uani 1 1 d . . .
C57 C 0.6019(8) 0.1152(5) 0.5164(4) 0.050(2) Uani 1 1 d . D .
H57 H 0.6056 0.1458 0.4919 0.061 Uiso 1 1 calc R . .
C58 C 0.5276(8) 0.1317(5) 0.5615(3) 0.047(2) Uani 1 1 d . . .
H58 H 0.4816 0.1727 0.5667 0.056 Uiso 1 1 calc R D .
O11A O 0.731(2) 0.0454(7) 0.4571(9) 0.049(2) Uiso 0.64(7) 1 d P D 1
C59A C 0.810(2) -0.0209(13) 0.4526(11) 0.053(4) Uiso 0.64(7) 1 d P D 1
H59A H 0.8638 -0.0161 0.4838 0.079 Uiso 0.64(7) 1 calc PR D 1
H59B H 0.8617 -0.0251 0.4212 0.079 Uiso 0.64(7) 1 calc PR D 1
H59C H 0.7542 -0.0629 0.4500 0.079 Uiso 0.64(7) 1 calc PR D 1
O11B O 0.761(4) 0.0470(12) 0.4688(15) 0.049(2) Uiso 0.36(7) 1 d P D 2
C59B C 0.798(4) -0.010(2) 0.4432(19) 0.053(4) Uiso 0.36(7) 1 d P D 2
H59D H 0.8726 -0.0227 0.4605 0.079 Uiso 0.36(7) 1 calc PR D 2
H59E H 0.8185 -0.0045 0.4074 0.079 Uiso 0.36(7) 1 calc PR D 2
H59F H 0.7323 -0.0472 0.4420 0.079 Uiso 0.36(7) 1 calc PR D 2
C60 C 0.2668(8) 0.0097(5) 0.7316(3) 0.041(2) Uani 1 1 d . E .
C61 C 0.3423(9) -0.0450(5) 0.7386(4) 0.053(2) Uani 1 1 d . . .
H61 H 0.4255 -0.0456 0.7264 0.064 Uiso 1 1 calc R . .
C62 C 0.2944(9) -0.0990(5) 0.7637(4) 0.052(2) Uani 1 1 d . E .
H62 H 0.3450 -0.1363 0.7676 0.063 Uiso 1 1 calc R . .
C63 C 0.1719(9) -0.0977(6) 0.7828(4) 0.057(3) Uani 1 1 d . . .
C64 C 0.0992(9) -0.0413(6) 0.7782(4) 0.057(3) Uani 1 1 d . E .
H64 H 0.0181 -0.0384 0.7925 0.069 Uiso 1 1 calc R . .
C65 C 0.1479(9) 0.0111(5) 0.7520(4) 0.056(3) Uani 1 1 d . . .
H65 H 0.0976 0.0486 0.7483 0.067 Uiso 1 1 calc R E .
O12A O 0.1366(18) -0.1647(14) 0.7985(10) 0.059(3) Uiso 0.47(4) 1 d P E 1
C66A C 0.019(2) -0.139(2) 0.8414(14) 0.059(4) Uiso 0.47(4) 1 d P E 1
H66A H 0.0475 -0.0964 0.8663 0.088 Uiso 0.47(4) 1 calc PR E 1
H66B H -0.0036 -0.1763 0.8605 0.088 Uiso 0.47(4) 1 calc PR E 1
H66C H -0.0537 -0.1289 0.8217 0.088 Uiso 0.47(4) 1 calc PR E 1
O12B O 0.1374(16) -0.1470(12) 0.8121(9) 0.059(3) Uiso 0.53(4) 1 d P E 2
C66B C 0.020(2) -0.1625(17) 0.8234(13) 0.059(4) Uiso 0.53(4) 1 d P E 2
H66D H -0.0128 -0.1226 0.8474 0.088 Uiso 0.53(4) 1 calc PR E 2
H66E H 0.0164 -0.2037 0.8401 0.088 Uiso 0.53(4) 1 calc PR E 2
H66F H -0.0305 -0.1727 0.7910 0.088 Uiso 0.53(4) 1 calc PR E 2
C67 C 0.5328(7) 0.2158(4) 0.7808(3) 0.0379(19) Uani 1 1 d . . .
H67 H 0.5997 0.2220 0.8055 0.046 Uiso 1 1 calc R . .
C68 C 0.6636(7) 0.2717(4) 0.7236(3) 0.0378(19) Uani 1 1 d . . .
C69 C 0.7212(9) 0.3241(5) 0.7626(4) 0.055(2) Uani 1 1 d . . .
H69 H 0.6859 0.3337 0.7966 0.066 Uiso 1 1 calc R . .
C70 C 0.8306(10) 0.3626(5) 0.7524(4) 0.057(3) Uani 1 1 d . . .
H70 H 0.8672 0.3980 0.7793 0.068 Uiso 1 1 calc R . .
C71 C 0.8850(8) 0.3492(5) 0.7031(4) 0.051(2) Uani 1 1 d . . .
C72 C 0.8277(9) 0.2977(5) 0.6629(4) 0.058(3) Uani 1 1 d . . .
H72 H 0.8624 0.2891 0.6288 0.070 Uiso 1 1 calc R . .
C73 C 0.7180(8) 0.2587(5) 0.6735(4) 0.049(2) Uani 1 1 d . . .
H73 H 0.6810 0.2235 0.6466 0.059 Uiso 1 1 calc R . .
C74 C 1.0520(10) 0.3749(7) 0.6460(5) 0.078(3) Uani 1 1 d . . .
H74A H 1.0845 0.3279 0.6403 0.117 Uiso 1 1 calc R . .
H74B H 1.1206 0.4098 0.6449 0.117 Uiso 1 1 calc R . .
H74C H 0.9904 0.3770 0.6185 0.117 Uiso 1 1 calc R . .
C75 C 0.4077(8) 0.1615(5) 0.8408(3) 0.045(2) Uani 1 1 d . . .
O14A O 0.3855(18) 0.0627(10) 0.9705(8) 0.088(4) Uiso 0.532(12) 1 d P F 1
C76A C 0.2920(19) 0.1653(11) 0.8693(7) 0.052(4) Uiso 0.532(12) 1 d P F 1
H76A H 0.2249 0.1889 0.8580 0.063 Uiso 0.532(12) 1 calc PR F 1
C77A C 0.279(2) 0.1337(13) 0.9140(9) 0.071(5) Uiso 0.532(12) 1 d P F 1
H77A H 0.2037 0.1370 0.9329 0.085 Uiso 0.532(12) 1 calc PR F 1
C81A C 0.317(2) 0.0871(13) 1.0127(11) 0.079(5) Uiso 0.532(12) 1 d P F 1
H81A H 0.3139 0.1382 1.0169 0.119 Uiso 0.532(12) 1 calc PR F 1
H81B H 0.3554 0.0756 1.0441 0.119 Uiso 0.532(12) 1 calc PR F 1
H81C H 0.2325 0.0654 1.0079 0.119 Uiso 0.532(12) 1 calc PR F 1
O14B O 0.318(2) 0.0774(11) 0.9790(9) 0.088(4) Uiso 0.468(12) 1 d P F 2
C76B C 0.337(2) 0.1958(13) 0.8814(8) 0.052(4) Uiso 0.468(12) 1 d P F 2
H76B H 0.3021 0.2392 0.8795 0.063 Uiso 0.468(12) 1 calc PR F 2
C77B C 0.318(3) 0.1634(15) 0.9264(11) 0.071(5) Uiso 0.468(12) 1 d P F 2
H77B H 0.2680 0.1852 0.9543 0.085 Uiso 0.468(12) 1 calc PR F 2
C81B C 0.420(2) 0.0361(15) 0.9983(11) 0.079(5) Uiso 0.468(12) 1 d P F 2
H81D H 0.4368 -0.0043 0.9709 0.119 Uiso 0.468(12) 1 calc PR F 2
H81E H 0.3923 0.0198 1.0300 0.119 Uiso 0.468(12) 1 calc PR F 2
H81F H 0.4959 0.0665 1.0062 0.119 Uiso 0.468(12) 1 calc PR F 2
C78 C 0.3727(14) 0.0994(7) 0.9299(4) 0.082(4) Uani 1 1 d . . .
C79 C 0.4667(15) 0.0826(7) 0.8971(6) 0.094(4) Uani 1 1 d . F .
H79 H 0.5229 0.0497 0.9047 0.113 Uiso 1 1 calc R . .
C80 C 0.4857(11) 0.1114(6) 0.8523(5) 0.072(3) Uani 1 1 d . F .
H80 H 0.5521 0.0967 0.8295 0.087 Uiso 1 1 calc R . .
C82 C 0.2534(8) 0.3345(5) 0.7409(3) 0.041(2) Uani 1 1 d . . .
H82 H 0.2255 0.3805 0.7516 0.049 Uiso 1 1 calc R . .
C83 C 0.3821(8) 0.3762(5) 0.6768(4) 0.044(2) Uani 1 1 d . . .
O15A O 0.5254(18) 0.5529(11) 0.6162(8) 0.103(4) Uiso 0.536(11) 1 d P G 1
C84A C 0.4255(19) 0.4455(11) 0.7118(8) 0.053(4) Uiso 0.536(11) 1 d P G 1
H84A H 0.4230 0.4508 0.7489 0.063 Uiso 0.536(11) 1 calc PR G 1
C85A C 0.469(2) 0.5014(12) 0.6883(10) 0.069(5) Uiso 0.536(11) 1 d P G 1
H85A H 0.4912 0.5458 0.7095 0.082 Uiso 0.536(11) 1 calc PR G 1
C86A C 0.480(2) 0.4925(11) 0.6375(10) 0.057(4) Uiso 0.536(11) 1 d P G 1
C87A C 0.461(2) 0.4236(15) 0.6025(10) 0.074(5) Uiso 0.536(11) 1 d P G 1
H87A H 0.4898 0.4171 0.5675 0.089 Uiso 0.536(11) 1 calc PR G 1
C89A C 0.556(4) 0.547(2) 0.5652(15) 0.144(10) Uiso 0.536(11) 1 d P G 1
H89A H 0.6029 0.5052 0.5542 0.216 Uiso 0.536(11) 1 calc PR G 1
H89B H 0.6073 0.5887 0.5607 0.216 Uiso 0.536(11) 1 calc PR G 1
H89C H 0.4799 0.5436 0.5437 0.216 Uiso 0.536(11) 1 calc PR G 1
O15B O 0.475(2) 0.5171(12) 0.5700(9) 0.103(4) Uiso 0.464(11) 1 d P G 2
C84B C 0.401(2) 0.4436(14) 0.6935(10) 0.053(4) Uiso 0.464(11) 1 d P G 2
H84B H 0.3911 0.4606 0.7299 0.063 Uiso 0.464(11) 1 calc PR G 2
C85B C 0.437(3) 0.4945(15) 0.6623(12) 0.069(5) Uiso 0.464(11) 1 d P G 2
H85B H 0.4503 0.5426 0.6779 0.082 Uiso 0.464(11) 1 calc PR G 2
C86B C 0.451(2) 0.4717(15) 0.6087(10) 0.057(4) Uiso 0.464(11) 1 d P G 2
C87B C 0.411(3) 0.4044(15) 0.5843(12) 0.074(5) Uiso 0.464(11) 1 d P G 2
H87B H 0.3972 0.3892 0.5476 0.089 Uiso 0.464(11) 1 calc PR G 2
C89B C 0.522(4) 0.586(3) 0.593(2) 0.144(10) Uiso 0.464(11) 1 d P G 2
H89D H 0.4560 0.6111 0.6142 0.216 Uiso 0.464(11) 1 calc PR G 2
H89E H 0.5472 0.6119 0.5657 0.216 Uiso 0.464(11) 1 calc PR G 2
H89F H 0.5933 0.5835 0.6161 0.216 Uiso 0.464(11) 1 calc PR G 2
C88 C 0.3933(11) 0.3622(7) 0.6223(5) 0.078(3) Uani 1 1 d . G .
H88 H 0.3630 0.3199 0.6002 0.094 Uiso 1 1 calc R H 1
C90 C 0.1165(8) 0.2946(4) 0.8054(3) 0.041(2) Uani 1 1 d . . .
C91 C 0.0249(9) 0.2398(5) 0.8093(4) 0.058(3) Uani 1 1 d . . .
H91 H 0.0213 0.1981 0.7833 0.069 Uiso 1 1 calc R . .
C92 C -0.0585(11) 0.2464(6) 0.8503(5) 0.074(4) Uani 1 1 d . . .
H92 H -0.1158 0.2084 0.8530 0.088 Uiso 1 1 calc R . .
C93 C -0.0588(11) 0.3082(7) 0.8874(4) 0.068(3) Uani 1 1 d . . .
C94 C 0.0276(13) 0.3643(7) 0.8842(4) 0.078(4) Uani 1 1 d . . .
H94 H 0.0264 0.4072 0.9088 0.094 Uiso 1 1 calc R . .
C95 C 0.1169(10) 0.3554(5) 0.8432(4) 0.057(3) Uani 1 1 d . . .
H95 H 0.1781 0.3920 0.8419 0.068 Uiso 1 1 calc R . .
C96 C -0.160(2) 0.3721(9) 0.9653(8) 0.192(12) Uani 1 1 d . . .
H96A H -0.0826 0.4013 0.9685 0.288 Uiso 1 1 calc R . .
H96B H -0.1806 0.3600 0.9994 0.288 Uiso 1 1 calc R . .
H96C H -0.2280 0.3980 0.9541 0.288 Uiso 1 1 calc R . .
C97 C -0.084(2) 0.1179(14) 0.3656(10) 0.180(9) Uiso 1 1 d . . .
C98 C 0.197(5) 0.410(3) 0.509(2) 0.18(2) Uiso 0.50 1 d P . .
C99 C 0.122(7) 0.408(3) 0.490(2) 0.17(2) Uiso 0.50 1 d P . .
C100 C -0.098(3) 0.3708(18) 0.5123(13) 0.112(10) Uiso 0.50 1 d P . .
C101 C -0.247(8) 0.402(5) 0.535(3) 0.22(3) Uiso 0.50 1 d P . .
C102 C -0.298(4) 0.334(2) 0.5285(16) 0.127(12) Uiso 0.50 1 d P . .
C103 C -0.224(5) 0.431(3) 0.551(2) 0.138(16) Uiso 0.50 1 d P . .
C104 C -0.369(3) 0.3173(17) 0.4969(13) 0.100(9) Uiso 0.50 1 d P . .
C105 C -0.010(5) 0.299(3) 0.495(2) 0.174(18) Uiso 0.50 1 d P . .
C106 C 0.074(7) 0.376(4) 0.497(3) 0.18(3) Uiso 0.50 1 d P . .
C107 C -0.201(5) 0.321(3) 0.5105(18) 0.138(14) Uiso 0.50 1 d P . .
C108 C 0.023(4) 0.350(3) 0.4838(16) 0.116(13) Uiso 0.50 1 d P . .
C109 C -0.173(3) 0.281(2) 0.5001(14) 0.113(11) Uiso 0.50 1 d P . .
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_publ_flag
Mo2 Mo1 N3 92.60(18) y
Mo2 Mo1 O1 93.14(13) y
N3 Mo1 O1 174.1(2) y
Mo2 Mo1 N1 91.48(16) y
N3 Mo1 N1 93.8(2) y
O1 Mo1 N1 87.3(2) y
Mo2 Mo1 N5 93.00(17) y
N3 Mo1 N5 90.6(3) y
O1 Mo1 N5 87.8(2) y
N1 Mo1 N5 173.6(2) y
Mo1 Mo2 N4 92.78(17) y
Mo1 Mo2 N6 92.40(18) y
N4 Mo2 N6 91.9(3) y
Mo1 Mo2 N2 94.18(17) y
N4 Mo2 N2 92.7(3) y
N6 Mo2 N2 171.8(3) y
Mo1 Mo2 O2 90.52(14) y
N4 Mo2 O2 176.7(2) y
N6 Mo2 O2 87.9(3) y
N2 Mo2 O2 87.0(2) y
Mo4 Mo3 N9 92.60(18) y
Mo4 Mo3 N11 92.72(18) y
N9 Mo3 N11 90.9(2) y
Mo4 Mo3 O9 91.79(15) y
N9 Mo3 O9 175.6(2) y
N11 Mo3 O9 88.2(2) y
Mo4 Mo3 N7 92.05(17) y
N9 Mo3 N7 93.4(2) y
N11 Mo3 N7 173.5(2) y
O9 Mo3 N7 87.2(2) y
Mo3 Mo4 N10 92.71(19) y
Mo3 Mo4 N8 93.08(17) y
N10 Mo4 N8 90.2(3) y
Mo3 Mo4 N12 92.75(18) y
N10 Mo4 N12 92.8(3) y
N8 Mo4 N12 173.3(3) y
Mo3 Mo4 O10 91.52(15) y
N10 Mo4 O10 175.4(2) y
N8 Mo4 O10 87.6(2) y
N12 Mo4 O10 88.9(2) y
C1 O1 Mo1 115.3(5) y
C1 O2 Mo2 118.3(5) y
C8 O3 C11 118.2(9) n
C15 O4 C18 115.6(8) n
C23 O5 C26 116.9(8) n
C30 O6 C33 117.4(9) n
C49 O9 Mo3 116.3(5) y
C49 O10 Mo4 116.6(5) y
C71 O13 C74 117.2(8) n
C96 O16 C93 122.0(12) n
C4 N1 C5 117.4(7) y
C4 N1 Mo1 118.0(5) y
C5 N1 Mo1 124.7(5) y
C4 N2 C12 116.6(7) y
C4 N2 Mo2 115.9(5) y
C12 N2 Mo2 127.0(5) y
C19 N3 C20 120.5(7) y
C19 N3 Mo1 118.7(5) y
C20 N3 Mo1 119.8(5) y
C19 N4 C27 119.7(7) y
C19 N4 Mo2 116.9(5) y
C27 N4 Mo2 123.2(5) y
C34 N5 C35 120.1(7) y
C34 N5 Mo1 116.3(5) y
C35 N5 Mo1 123.2(5) y
C34 N6 C42 121.1(8) y
C34 N6 Mo2 117.8(6) y
C42 N6 Mo2 121.0(6) y
C52 N7 C53 117.7(7) y
C52 N7 Mo3 117.2(5) y
C53 N7 Mo3 124.8(5) y
C52 N8 C60 117.3(7) y
C52 N8 Mo4 118.7(6) y
C60 N8 Mo4 124.0(5) y
C67 N9 C68 119.0(7) y
C67 N9 Mo3 117.5(5) y
C68 N9 Mo3 123.1(5) y
C67 N10 C75 118.2(7) y
C67 N10 Mo4 118.2(5) y
C75 N10 Mo4 123.0(6) y
C82 N11 C83 119.2(7) y
C82 N11 Mo3 117.9(6) y
C83 N11 Mo3 122.7(5) y
C82 N12 C90 120.1(7) y
C82 N12 Mo4 117.4(5) y
C90 N12 Mo4 122.4(5) y
O2 C1 O1 122.7(8) y
O2 C1 C2 119.5(7) y
O1 C1 C2 117.8(7) y
C3 C2 C1 176.0(10) y
N2 C4 N1 120.4(7) y
C6 C5 C10 117.6(8) n
C6 C5 N1 123.1(8) n
C10 C5 N1 119.3(8) n
C5 C6 C7 122.9(9) n
C6 C7 C8 117.8(10) n
C9 C8 O3 117.0(10) n
C9 C8 C7 119.7(9) n
O3 C8 C7 123.3(9) n
C8 C9 C10 121.3(9) n
C9 C10 C5 120.7(9) n
C13 C12 C17 117.5(8) n
C13 C12 N2 121.7(8) n
C17 C12 N2 120.7(8) n
C12 C13 C14 121.9(9) n
C15 C14 C13 121.0(9) n
C14 C15 O4 128.1(9) n
C14 C15 C16 118.8(8) n
O4 C15 C16 113.1(9) n
C15 C16 C17 119.1(9) n
C12 C17 C16 121.5(9) n
N3 C19 N4 119.0(7) y
C21 C20 C25 118.8(8) n
C21 C20 N3 122.1(8) n
C25 C20 N3 119.0(8) n
C20 C21 C22 121.6(9) n
C23 C22 C21 117.8(8) n
C24 C23 C22 121.7(9) n
C24 C23 O5 123.4(9) n
C22 C23 O5 114.9(9) n
C23 C24 C25 118.9(9) n
C20 C25 C24 121.1(9) n
C28 C27 C32 119.1(8) n
C28 C27 N4 122.6(8) n
C32 C27 N4 118.1(8) n
C27 C28 C29 120.9(10) n
C28 C29 C30 119.6(10) n
O6 C30 C31 124.7(11) n
O6 C30 C29 115.6(10) n
C31 C30 C29 119.7(10) n
C30 C31 C32 119.5(10) n
C27 C32 C31 121.1(9) n
N6 C34 N5 120.4(8) y
C36A C35 C40A 115.9(15) n
C36A C35 C40B 108.7(14) n
C40A C35 C40B 26.2(11) n
C36A C35 N5 126.9(12) n
C40A C35 N5 117.2(12) n
C40B C35 N5 118.2(11) n
C36A C35 C36B 25.3(11) n
C40A C35 C36B 114.5(14) n
C40B C35 C36B 119.6(13) n
N5 C35 C36B 122.2(11) n
C38A O7A C41A 119(3) n
C35 C36A C37A 122(2) n
C38A C37A C36A 128(3) n
C37A C38A O7A 123(3) n
C37A C38A C39A 119(3) n
O7A C38A C39A 118(2) n
C40A C39A C38A 112(2) n
C35 C40A C39A 122(2) n
C41B O7B C38B 118(3) n
C37B C36B C35 119.2(19) n
C36B C37B C38B 116(2) n
C39B C38B O7B 120(2) n
C39B C38B C37B 118(2) n
O7B C38B C37B 122(2) n
C38B C39B C40B 126(2) n
C39B C40B C35 121.1(18) n
C47B C42 C43A 97.8(16) n
C47B C42 N6 131.0(16) n
C43A C42 N6 131.1(13) n
C47B C42 C47A 18.6(14) n
C43A C42 C47A 116.2(13) n
N6 C42 C47A 112.6(10) n
C47B C42 C43B 117.0(15) n
C43A C42 C43B 22.1(11) n
N6 C42 C43B 111.2(11) n
C47A C42 C43B 135.6(12) n
C48 O8A C45A 128(2) n
C42 C43A C44A 127.7(19) n
C45A C44A C43A 111.2(19) n
C46A C45A O8A 115.2(18) n
C46A C45A C44A 126(2) n
O8A C45A C44A 119(2) n
C47A C46A C45A 116(2) n
C46A C47A C42 122.1(17) n
C48 O8B C45B 132(2) n
C44B C43B C42 113.9(19) n
C43B C44B C45B 120(2) n
C46B C45B O8B 124(3) n
C46B C45B C44B 122(2) n
O8B C45B C44B 114(2) n
C45B C46B C47B 114(2) n
C42 C47B C46B 133(2) n
O8B C48 O8A 72.2(14) n
O10 C49 O9 123.7(8) y
O10 C49 C50 118.3(8) y
O9 C49 C50 117.9(8) y
C51 C50 C49 177.5(12) y
N8 C52 N7 118.8(8) y
C54 C53 C58 117.4(8) n
C54 C53 N7 123.8(8) n
C58 C53 N7 118.8(7) n
C55 C54 C53 121.8(8) n
C56 C55 C54 120.3(9) n
O11B C56 C57 120.3(14) n
O11B C56 C55 119.5(17) n
C57 C56 C55 118.7(8) n
O11B C56 O11A 17.7(14) n
C57 C56 O11A 112.4(11) n
C55 C56 O11A 128.7(10) n
C56 C57 C58 121.5(9) n
C57 C58 C53 120.2(8) n
C56 O11A C59A 108(2) n
C59B O11B C56 127(3) n
C65 C60 C61 118.7(8) n
C65 C60 N8 119.8(8) n
C61 C60 N8 121.3(8) n
C60 C61 C62 120.2(8) n
C63 C62 C61 120.2(9) n
O12B C63 C64 123.1(12) n
O12B C63 C62 116.7(11) n
C64 C63 C62 119.5(8) n
O12B C63 O12A 17.5(11) n
C64 C63 O12A 130.1(11) n
C62 C63 O12A 109.8(11) n
C63 C64 C65 119.3(8) n
C60 C65 C64 122.1(9) n
C63 O12A C66A 100(2) n
C66B O12B C63 123.7(17) n
N9 C67 N10 119.0(7) y
C69 C68 C73 118.0(8) n
C69 C68 N9 121.7(8) n
C73 C68 N9 120.3(7) n
C68 C69 C70 121.3(9) n
C71 C70 C69 120.6(9) n
C70 C71 O13 116.9(9) n
C70 C71 C72 119.2(9) n
O13 C71 C72 123.9(9) n
C71 C72 C73 120.0(9) n
C68 C73 C72 120.9(8) n
C76B C75 C80 117.4(12) n
C76B C75 C76A 31.1(10) n
C80 C75 C76A 114.3(11) n
C76B C75 N10 119.0(11) n
C80 C75 N10 122.1(8) n
C76A C75 N10 120.3(10) n
C81A O14A C78 113(2) n
C77A C76A C75 119.8(17) n
C78 C77A C76A 121(2) n
C81B O14B C78 103.9(19) n
C75 C76B C77B 118(2) n
C78 C77B C76B 121(2) n
C79 C78 C77A 118.5(14) n
C79 C78 O14A 106.7(14) n
C77A C78 O14A 133.3(18) n
C79 C78 C77B 115.1(15) n
C77A C78 C77B 29.8(13) n
O14A C78 C77B 133.3(18) n
C79 C78 O14B 138.1(14) n
C77A C78 O14B 101.6(17) n
O14A C78 O14B 31.8(9) n
C77B C78 O14B 105.5(17) n
C78 C79 C80 122.7(12) n
C75 C80 C79 120.3(12) n
N11 C82 N12 119.2(7) y
C84B C83 C88 108.3(13) n
C84B C83 N11 132.0(13) n
C88 C83 N11 119.1(9) n
C84B C83 C84A 20.0(14) n
C88 C83 C84A 123.9(12) n
N11 C83 C84A 116.8(11) n
C89A O15A C86A 122(3) n
C85A C84A C83 118.9(18) n
C86A C85A C84A 120(2) n
C85A C86A O15A 117(2) n
C85A C86A C87A 123(2) n
O15A C86A C87A 120(2) n
C86A C87A C88 120(2) n
C89B O15B C86B 113(3) n
C83 C84B C85B 126(2) n
C86B C85B C84B 118(3) n
C87B C86B C85B 121(2) n
C87B C86B O15B 111(2) n
C85B C86B O15B 126(3) n
C86B C87B C88 110(2) n
C83 C88 C87B 134.0(17) n
C83 C88 C87A 111.7(14) n
C87B C88 C87A 29.0(13) n
C95 C90 C91 117.8(8) n
C95 C90 N12 124.1(8) n
C91 C90 N12 117.9(8) n
C92 C91 C90 121.2(10) n
C91 C92 C93 120.4(11) n
C92 C93 C94 120.2(9) n
C92 C93 O16 117.6(11) n
C94 C93 O16 122.2(11) n
C93 C94 C95 118.7(10) n
C90 C95 C94 121.6(10) n
Cl2A C97 Cl2B 39.0(9) n
Cl2A C97 Cl1 111.0(15) n
Cl2B C97 Cl1 106.9(15) n
C99 C98 C106 33(5) n
C106 C99 C98 109(10) n
C106 C99 C108 20(7) n
C98 C99 C108 126(8) n
C107 C100 C108 121(4) n
C107 C100 C105 86(3) n
C108 C100 C105 40(2) n
C107 C100 C101 61(3) n
C108 C100 C101 169(4) n
C105 C100 C101 146(4) n
C107 C100 C109 26(2) n
C108 C100 C109 96(3) n
C105 C100 C109 60(2) n
C101 C100 C109 87(3) n
C107 C100 C106 141(4) n
C108 C100 C106 23(3) n
C105 C100 C106 56(3) n
C101 C100 C106 158(4) n
C109 C100 C106 115(3) n
C107 C100 C103 79(3) n
C108 C100 C103 160(4) n
C105 C100 C103 158(3) n
C101 C100 C103 20(3) n
C109 C100 C103 105(3) n
C106 C100 C103 139(3) n
C103 C101 C102 148(10) n
C103 C101 C107 137(10) n
C102 C101 C107 43(3) n
C103 C101 C100 96(10) n
C102 C101 C100 91(5) n
C107 C101 C100 48(3) n
C104 C102 C107 108(5) n
C104 C102 C101 118(5) n
C107 C102 C101 82(5) n
C104 C102 C109 99(3) n
C107 C102 C109 22(3) n
C101 C102 C109 104(5) n
C104 C102 C103 126(4) n
C107 C102 C103 86(4) n
C101 C102 C103 10(4) n
C109 C102 C103 107(3) n
C101 C103 C100 64(10) n
C101 C103 C102 21(9) n
C100 C103 C102 70(2) n
C102 C104 C107 37(3) n
C108 C105 C106 21(4) n
C108 C105 C100 61(4) n
C106 C105 C100 67(4) n
C108 C105 C109 118(5) n
C106 C105 C109 131(4) n
C100 C105 C109 64(3) n
C108 C106 C99 138(10) n
C108 C106 C98 160(10) n
C99 C106 C98 38(7) n
C108 C106 C105 32(6) n
C99 C106 C105 164(10) n
C98 C106 C105 144(6) n
C108 C106 C100 51(7) n
C99 C106 C100 132(10) n
C98 C106 C100 149(5) n
C105 C106 C100 57(3) n
C109 C107 C102 128(7) n
C109 C107 C100 106(6) n
C102 C107 C100 125(5) n
C109 C107 C101 175(7) n
C102 C107 C101 55(4) n
C100 C107 C101 71(4) n
C109 C107 C104 110(6) n
C102 C107 C104 35(3) n
C100 C107 C104 138(4) n
C101 C107 C104 75(4) n
C106 C108 C105 127(10) n
C106 C108 C99 22(8) n
C105 C108 C99 147(5) n
C106 C108 C100 106(8) n
C105 C108 C100 79(4) n
C99 C108 C100 113(4) n
C107 C109 C105 104(6) n
C107 C109 C102 30(4) n
C105 C109 C102 133(3) n
C107 C109 C100 48(5) n
C105 C109 C100 57(2) n
C102 C109 C100 78(3) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 Mo2 2.0905(11) y
Mo1 N3 2.112(6) y
Mo1 O1 2.147(5) y
Mo1 N1 2.152(6) y
Mo1 N5 2.153(7) y
Mo2 N4 2.131(6) y
Mo2 N6 2.142(7) y
Mo2 N2 2.145(7) y
Mo2 O2 2.150(6) y
Mo3 Mo4 2.0885(11) y
Mo3 N9 2.127(6) y
Mo3 N11 2.133(7) y
Mo3 O9 2.157(5) y
Mo3 N7 2.161(7) y
Mo4 N10 2.104(7) y
Mo4 N8 2.126(7) y
Mo4 N12 2.135(6) y
Mo4 O10 2.162(6) y
Cl1 C97 1.85(3) n
Cl2A C97 1.63(3) n
Cl2B C97 1.67(3) n
O1 C1 1.286(9) y
O2 C1 1.254(10) y
O3 C8 1.374(11) n
O3 C11 1.425(16) n
O4 C15 1.380(11) n
O4 C18 1.400(12) n
O5 C23 1.392(11) n
O5 C26 1.412(14) n
O6 C30 1.373(13) n
O6 C33 1.388(15) n
O9 C49 1.261(10) y
O10 C49 1.249(10) y
O13 C71 1.373(11) n
O13 C74 1.408(13) n
O16 C96 1.352(19) n
O16 C93 1.398(12) n
N1 C4 1.328(10) y
N1 C5 1.427(10) y
N2 C4 1.326(10) y
N2 C12 1.423(10) y
N3 C19 1.314(10) y
N3 C20 1.441(10) y
N4 C19 1.342(11) y
N4 C27 1.419(10) y
N5 C34 1.328(11) y
N5 C35 1.436(10) y
N6 C34 1.316(11) y
N6 C42 1.429(11) y
N7 C52 1.338(10) y
N7 C53 1.435(10) y
N8 C52 1.312(10) y
N8 C60 1.445(10) y
N9 C67 1.319(10) y
N9 C68 1.427(10) y
N10 C67 1.334(10) y
N10 C75 1.427(10) y
N11 C82 1.323(10) y
N11 C83 1.401(11) y
N12 C82 1.334(11) y
N12 C90 1.426(10) y
C1 C2 1.441(13) y
C2 C3 1.183(13) y
C5 C6 1.368(12) n
C5 C10 1.392(12) n
C6 C7 1.384(13) n
C7 C8 1.403(15) n
C8 C9 1.362(14) n
C9 C10 1.366(13) n
C12 C13 1.364(12) n
C12 C17 1.380(13) n
C13 C14 1.386(12) n
C14 C15 1.361(13) n
C15 C16 1.394(13) n
C16 C17 1.408(13) n
C20 C21 1.368(12) n
C20 C25 1.372(12) n
C21 C22 1.407(12) n
C22 C23 1.383(14) n
C23 C24 1.362(14) n
C24 C25 1.403(12) n
C27 C28 1.372(13) n
C27 C32 1.380(12) n
C28 C29 1.385(15) n
C29 C30 1.400(17) n
C30 C31 1.378(15) n
C31 C32 1.392(13) n
C35 C36A 1.33(2) n
C35 C40A 1.34(2) n
C35 C40B 1.40(2) n
C35 C36B 1.44(2) n
O7A C38A 1.37(4) n
O7A C41A 1.47(5) n
C36A C37A 1.38(4) n
C37A C38A 1.04(3) n
C38A C39A 1.57(4) n
C39A C40A 1.43(3) n
O7B C41B 1.34(4) n
O7B C38B 1.40(3) n
C36B C37B 1.39(3) n
C37B C38B 1.64(3) n
C38B C39B 1.22(3) n
C39B C40B 1.38(3) n
C42 C47B 1.14(2) n
C42 C43A 1.23(2) n
C42 C47A 1.55(2) n
C42 C43B 1.63(2) n
O8A C48 1.20(2) n
O8A C45A 1.44(3) n
C43A C44A 1.47(3) n
C44A C45A 1.44(3) n
C45A C46A 1.39(3) n
C46A C47A 1.32(3) n
O8B C48 1.13(2) n
O8B C45B 1.44(3) n
C43B C44B 1.37(3) n
C44B C45B 1.43(4) n
C45B C46B 1.39(4) n
C46B C47B 1.39(3) n
C49 C50 1.449(13) y
C50 C51 1.173(14) y
C53 C54 1.380(12) n
C53 C58 1.390(12) n
C54 C55 1.381(12) n
C55 C56 1.369(13) n
C56 O11B 1.36(2) n
C56 C57 1.366(13) n
C56 O11A 1.411(16) n
C57 C58 1.385(12) n
O11A C59A 1.54(3) n
O11B C59B 1.24(4) n
C60 C65 1.357(12) n
C60 C61 1.381(12) n
C61 C62 1.386(13) n
C62 C63 1.380(13) n
C63 O12B 1.343(19) n
C63 C64 1.375(14) n
C63 O12A 1.44(2) n
C64 C65 1.379(13) n
O12A C66A 1.68(4) n
O12B C66B 1.30(3) n
C68 C69 1.379(13) n
C68 C73 1.381(12) n
C69 C70 1.386(13) n
C70 C71 1.363(14) n
C71 C72 1.386(14) n
C72 C73 1.395(13) n
C75 C76B 1.36(2) n
C75 C80 1.363(13) n
C75 C76A 1.42(2) n
O14A C81A 1.32(3) n
O14A C78 1.36(2) n
C76A C77A 1.39(3) n
C77A C78 1.31(3) n
O14B C81B 1.50(4) n
O14B C78 1.50(2) n
C76B C77B 1.41(3) n
C77B C78 1.39(3) n
C78 C79 1.309(18) n
C79 C80 1.368(16) n
C83 C84B 1.28(3) n
C83 C88 1.366(14) n
C83 C84A 1.49(2) n
O15A C89A 1.32(4) n
O15A C86A 1.43(3) n
C84A C85A 1.38(3) n
C85A C86A 1.27(3) n
C86A C87A 1.44(3) n
C87A C88 1.51(3) n
O15B C89B 1.40(5) n
O15B C86B 1.44(3) n
C84B C85B 1.40(4) n
C85B C86B 1.36(4) n
C86B C87B 1.36(4) n
C87B C88 1.38(3) n
C90 C95 1.356(13) n
C90 C91 1.401(13) n
C91 C92 1.357(13) n
C92 C93 1.362(16) n
C93 C94 1.381(17) n
C94 C95 1.398(14) n
C98 C99 0.92(7) n
C98 C106 1.43(9) n
C99 C106 0.82(9) n
C99 C108 1.47(8) n
C100 C107 1.40(5) n
C100 C108 1.50(5) n
C100 C105 1.69(6) n
C100 C101 1.77(8) n
C100 C109 1.81(5) n
C100 C106 1.85(8) n
C100 C103 1.95(6) n
C101 C103 0.66(10) n
C101 C102 1.35(8) n
C101 C107 1.64(9) n
C102 C104 1.09(4) n
C102 C107 1.14(5) n
C102 C109 1.77(6) n
C102 C103 1.95(7) n
C104 C107 1.80(6) n
C105 C108 1.10(6) n
C105 C106 1.66(8) n
C105 C109 1.74(6) n
C106 C108 0.75(8) n
C107 C109 0.83(5) n
