#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:33:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178875 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/04/4110481.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_4110481
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Dino Villagrán'
'Rongmin Yu'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Uniquely Strong Electronic Communication between [Mo2] Units Linked by
 Dioxolene Dianions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3281
_journal_page_last               3290
_journal_paper_doi               10.1021/ja0582962
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety
'C96 H90 Cl2 Mo4 N12 O16, 3(C H2 Cl2), C4 H10 O'
_chemical_formula_sum            'C103 H106 Cl8 Mo4 N12 O17'
_chemical_formula_weight         2451.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 103.350(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.964(2)
_cell_length_b                   25.107(4)
_cell_length_c                   17.187(3)
_cell_measurement_reflns_used    6022
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.37
_cell_volume                     5443.0(15)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28013
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.7118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       stick
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.319
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         9848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0736P)²+21.3625P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1694
_reflns_number_gt                6972
_reflns_number_total             9848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0582962si20051206_054833_3.cif
_cod_data_source_block           compound-2
_cod_original_cell_volume        5442.7(15)
_cod_database_code               4110481
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.91848(3) 0.576297(18) 0.27814(3) 0.02911(15) Uani 1 1 d . . .
Mo2 Mo 1.05961(3) 0.576466(18) 0.23728(3) 0.02993(15) Uani 1 1 d . A .
Cl1 Cl 0.78561(15) 0.7500 0.32685(14) 0.0421(5) Uani 1 2 d S . .
Cl2 Cl 1.18909(15) 0.7500 0.18435(13) 0.0411(5) Uani 1 2 d S . .
O1 O 0.3802(3) 0.6051(2) 0.0867(3) 0.0768(16) Uani 1 1 d . . .
O2 O 1.1939(4) 0.6380(2) -0.1165(3) 0.0763(16) Uani 1 1 d . . .
O3 O 0.5752(4) 0.38458(19) 0.3614(3) 0.0658(14) Uani 1 1 d . . .
O5 O 0.7830(4) 0.6391(3) 0.6315(3) 0.0797(17) Uani 1 1 d . . .
O6 O 1.5993(3) 0.5914(3) 0.4280(3) 0.0766(17) Uani 1 1 d . A .
O7 O 0.8979(3) 0.65679(14) 0.2870(2) 0.0310(8) Uani 1 1 d . . .
O8 O 1.0797(3) 0.65696(14) 0.2277(2) 0.0317(8) Uani 1 1 d . . .
N1 N 0.8221(3) 0.58126(17) 0.1581(3) 0.0311(10) Uani 1 1 d . . .
N2 N 0.9761(3) 0.57966(17) 0.1148(3) 0.0316(10) Uani 1 1 d . . .
N3 N 0.9133(3) 0.49207(18) 0.2798(3) 0.0326(10) Uani 1 1 d . . .
N4 N 1.0670(3) 0.49232(18) 0.2356(2) 0.0319(10) Uani 1 1 d . . .
N5 N 1.0024(3) 0.57995(17) 0.4006(3) 0.0303(9) Uani 1 1 d . . .
N6 N 1.1566(3) 0.58139(18) 0.3569(3) 0.0310(10) Uani 1 1 d . . .
C1 C 0.7091(4) 0.5883(2) 0.1390(3) 0.0335(12) Uani 1 1 d . . .
C2 C 0.6650(5) 0.6301(3) 0.1696(5) 0.074(3) Uani 1 1 d . . .
H2A H 0.7091 0.6546 0.2030 0.089 Uiso 1 1 calc R . .
C3 C 0.5547(5) 0.6374(4) 0.1523(5) 0.082(3) Uani 1 1 d . . .
H3A H 0.5260 0.6674 0.1724 0.099 Uiso 1 1 calc R . .
C4 C 0.4891(4) 0.6014(3) 0.1065(4) 0.0503(17) Uani 1 1 d . . .
C5 C 0.5320(6) 0.5611(3) 0.0744(6) 0.090(3) Uani 1 1 d . . .
H5A H 0.4876 0.5369 0.0404 0.108 Uiso 1 1 calc R . .
C6 C 0.6412(5) 0.5540(3) 0.0903(6) 0.082(3) Uani 1 1 d . . .
H6A H 0.6691 0.5251 0.0671 0.098 Uiso 1 1 calc R . .
C7 C 0.3324(6) 0.6462(5) 0.1175(6) 0.122(5) Uani 1 1 d . . .
H7A H 0.2561 0.6434 0.0987 0.183 Uiso 1 1 calc R . .
H7B H 0.3562 0.6799 0.1001 0.183 Uiso 1 1 calc R . .
H7C H 0.3512 0.6445 0.1754 0.183 Uiso 1 1 calc R . .
C8 C 0.8719(4) 0.5853(2) 0.0995(3) 0.0335(12) Uani 1 1 d . . .
H8A H 0.8335 0.5921 0.0470 0.040 Uiso 1 1 calc R . .
C9 C 1.0295(4) 0.5933(2) 0.0530(3) 0.0335(12) Uani 1 1 d . . .
C10 C 1.0251(5) 0.6444(3) 0.0230(4) 0.0437(14) Uani 1 1 d . . .
H10A H 0.9838 0.6702 0.0415 0.052 Uiso 1 1 calc R . .
C11 C 1.0799(5) 0.6582(3) -0.0332(4) 0.0507(16) Uani 1 1 d . . .
H11A H 1.0755 0.6931 -0.0537 0.061 Uiso 1 1 calc R . .
C12 C 1.1417(5) 0.6205(3) -0.0598(4) 0.0515(16) Uani 1 1 d . . .
C13 C 1.1465(5) 0.5695(3) -0.0310(4) 0.0500(16) Uani 1 1 d . . .
H13A H 1.1869 0.5437 -0.0502 0.060 Uiso 1 1 calc R . .
C14 C 1.0917(4) 0.5558(3) 0.0267(4) 0.0423(14) Uani 1 1 d . . .
H14A H 1.0969 0.5211 0.0478 0.051 Uiso 1 1 calc R . .
C15 C 1.2770(6) 0.6056(4) -0.1300(5) 0.084(3) Uani 1 1 d . . .
H15A H 1.3079 0.6218 -0.1705 0.126 Uiso 1 1 calc R . .
H15B H 1.2494 0.5707 -0.1480 0.126 Uiso 1 1 calc R . .
H15C H 1.3309 0.6020 -0.0806 0.126 Uiso 1 1 calc R . .
C16 C 0.8329(4) 0.4630(2) 0.3056(3) 0.0353(13) Uani 1 1 d . . .
C17 C 0.8473(5) 0.4137(2) 0.3422(4) 0.0433(14) Uani 1 1 d . . .
H17A H 0.9153 0.3984 0.3540 0.052 Uiso 1 1 calc R . .
C18 C 0.7645(5) 0.3863(2) 0.3621(4) 0.0466(15) Uani 1 1 d . . .
H18A H 0.7763 0.3524 0.3859 0.056 Uiso 1 1 calc R . .
C19 C 0.6633(5) 0.4088(3) 0.3468(4) 0.0461(15) Uani 1 1 d . . .
C20 C 0.6494(5) 0.4589(3) 0.3146(4) 0.0497(16) Uani 1 1 d . . .
H20A H 0.5823 0.4752 0.3062 0.060 Uiso 1 1 calc R . .
C21 C 0.7313(5) 0.4859(2) 0.2946(4) 0.0450(15) Uani 1 1 d . . .
H21A H 0.7195 0.5203 0.2730 0.054 Uiso 1 1 calc R . .
C22 C 0.5878(7) 0.3340(3) 0.3970(6) 0.089(3) Uani 1 1 d . . .
H22A H 0.5198 0.3214 0.4040 0.133 Uiso 1 1 calc R . .
H22B H 0.6373 0.3363 0.4486 0.133 Uiso 1 1 calc R . .
H22C H 0.6149 0.3095 0.3629 0.133 Uiso 1 1 calc R . .
C23 C 0.9896(4) 0.4657(2) 0.2570(3) 0.0377(13) Uani 1 1 d . A .
H23A H 0.9890 0.4282 0.2560 0.045 Uiso 1 1 calc R . .
C24 C 1.1399(7) 0.4633(4) 0.2056(7) 0.026(4) Uiso 0.528(11) 1 d PG A 1
C25 C 1.2383(8) 0.4861(4) 0.2080(7) 0.043(4) Uiso 0.528(11) 1 d PG A 1
H25A H 1.2555 0.5194 0.2325 0.051 Uiso 0.528(11) 1 calc PR A 1
C26 C 1.3114(7) 0.4595(4) 0.1742(7) 0.053(4) Uiso 0.528(11) 1 d PG A 1
H26A H 1.3780 0.4749 0.1759 0.063 Uiso 0.528(11) 1 calc PR A 1
C27 C 1.2860(8) 0.4102(4) 0.1381(6) 0.044(3) Uiso 0.528(11) 1 d PG A 1
C28 C 1.1875(9) 0.3875(3) 0.1357(6) 0.049(3) Uiso 0.528(11) 1 d PG A 1
H28A H 1.1703 0.3542 0.1112 0.058 Uiso 0.528(11) 1 calc PR A 1
C29 C 1.1145(7) 0.4141(4) 0.1694(6) 0.048(4) Uiso 0.528(11) 1 d PG A 1
H29A H 1.0479 0.3987 0.1678 0.057 Uiso 0.528(11) 1 calc PR A 1
O4 O 1.3544(10) 0.3812(5) 0.1037(7) 0.078(2) Uiso 0.528(11) 1 d P A 1
C30 C 1.461(2) 0.3945(10) 0.1292(14) 0.107(5) Uiso 0.528(11) 1 d P A 1
H30A H 1.5023 0.3726 0.1014 0.160 Uiso 0.528(11) 1 calc PR A 1
H30B H 1.4838 0.3884 0.1864 0.160 Uiso 0.528(11) 1 calc PR A 1
H30C H 1.4705 0.4317 0.1177 0.160 Uiso 0.528(11) 1 calc PR A 1
C24B C 1.1506(9) 0.4676(4) 0.1996(9) 0.042(6) Uiso 0.472(11) 1 d PG A 2
C25B C 1.2451(10) 0.4957(4) 0.2089(9) 0.056(6) Uiso 0.472(11) 1 d PG A 2
H25B H 1.2525 0.5293 0.2339 0.067 Uiso 0.472(11) 1 calc PR A 2
C26B C 1.3288(8) 0.4741(5) 0.1813(8) 0.056(4) Uiso 0.472(11) 1 d PG A 2
H26B H 1.3927 0.4931 0.1876 0.067 Uiso 0.472(11) 1 calc PR A 2
C278 C 1.3180(8) 0.4245(5) 0.1445(7) 0.042(3) Uiso 0.472(11) 1 d PG A 2
C28B C 1.2235(9) 0.3965(4) 0.1352(6) 0.042(3) Uiso 0.472(11) 1 d PG A 2
H28B H 1.2162 0.3629 0.1102 0.050 Uiso 0.472(11) 1 calc PR A 2
C29B C 1.1398(8) 0.4180(4) 0.1627(7) 0.036(3) Uiso 0.472(11) 1 d PG A 2
H29B H 1.0759 0.3991 0.1565 0.043 Uiso 0.472(11) 1 calc PR A 2
O4B O 1.4056(12) 0.4071(6) 0.1162(8) 0.078(2) Uiso 0.472(11) 1 d P A 2
C30B C 1.403(2) 0.3528(10) 0.0892(14) 0.107(5) Uiso 0.472(11) 1 d P A 2
H30D H 1.4672 0.3448 0.0723 0.160 Uiso 0.472(11) 1 calc PR A 2
H30E H 1.3421 0.3479 0.0446 0.160 Uiso 0.472(11) 1 calc PR A 2
H30F H 1.3964 0.3292 0.1326 0.160 Uiso 0.472(11) 1 calc PR A 2
C31 C 0.9503(4) 0.5934(2) 0.4628(3) 0.0343(13) Uani 1 1 d . . .
C32 C 0.8946(4) 0.5558(3) 0.4950(4) 0.0426(14) Uani 1 1 d . . .
H32A H 0.8938 0.5202 0.4779 0.051 Uiso 1 1 calc R . .
C33 C 0.8397(5) 0.5699(3) 0.5522(4) 0.0506(16) Uani 1 1 d . . .
H33A H 0.8033 0.5436 0.5742 0.061 Uiso 1 1 calc R . .
C34 C 0.8376(5) 0.6215(3) 0.5770(4) 0.0490(16) Uani 1 1 d . . .
C35 C 0.8938(5) 0.6595(3) 0.5456(4) 0.0543(17) Uani 1 1 d . . .
H35A H 0.8941 0.6951 0.5629 0.065 Uiso 1 1 calc R . .
C36 C 0.9493(5) 0.6455(2) 0.4892(4) 0.0458(15) Uani 1 1 d . . .
H36A H 0.9871 0.6718 0.4683 0.055 Uiso 1 1 calc R . .
C37 C 0.6931(6) 0.6100(4) 0.6394(5) 0.077(2) Uani 1 1 d . . .
H37A H 0.6621 0.6266 0.6795 0.115 Uiso 1 1 calc R . .
H37B H 0.7138 0.5738 0.6554 0.115 Uiso 1 1 calc R . .
H37C H 0.6415 0.6096 0.5885 0.115 Uiso 1 1 calc R . .
C38 C 1.1070(4) 0.5852(2) 0.4155(3) 0.0341(12) Uani 1 1 d . A .
H38A H 1.1458 0.5916 0.4680 0.041 Uiso 1 1 calc R . .
C39 C 1.2695(4) 0.5848(2) 0.3765(3) 0.0359(13) Uani 1 1 d . A .
C40 C 1.3181(5) 0.6114(3) 0.3261(4) 0.0569(19) Uani 1 1 d . . .
H40A H 1.2769 0.6285 0.2808 0.068 Uiso 1 1 calc R A .
C41 C 1.4296(5) 0.6137(3) 0.3408(5) 0.065(2) Uani 1 1 d . A .
H41A H 1.4621 0.6316 0.3048 0.078 Uiso 1 1 calc R . .
C42 C 1.4903(5) 0.5901(3) 0.4067(4) 0.0528(17) Uani 1 1 d . . .
C43 C 1.4416(5) 0.5638(3) 0.4597(4) 0.0542(17) Uani 1 1 d . A .
H43A H 1.4832 0.5484 0.5064 0.065 Uiso 1 1 calc R . .
C44 C 1.3326(5) 0.5602(3) 0.4442(4) 0.0464(15) Uani 1 1 d . . .
H44A H 1.3004 0.5412 0.4793 0.056 Uiso 1 1 calc R A .
C45 C 1.6518(5) 0.6181(4) 0.3763(5) 0.080(3) Uani 1 1 d . . .
H45A H 1.7278 0.6162 0.3977 0.120 Uiso 1 1 calc R A .
H45B H 1.6298 0.6551 0.3715 0.120 Uiso 1 1 calc R . .
H45C H 1.6340 0.6014 0.3240 0.120 Uiso 1 1 calc R . .
C46 C 0.9407(4) 0.7010(2) 0.2737(3) 0.0285(11) Uani 1 1 d . . .
C47 C 1.0360(4) 0.7013(2) 0.2406(3) 0.0274(11) Uani 1 1 d . . .
C48 C 1.0760(5) 0.7500 0.2245(4) 0.0270(15) Uani 1 2 d S . .
C49 C 0.8991(5) 0.7500 0.2886(4) 0.0274(15) Uani 1 2 d S . .
C1S C 0.5908(18) 0.7500 0.4903(14) 0.147(8) Uani 1 2 d S . .
C2S C 0.486(2) 0.7500 0.4322(14) 0.156(9) Uani 1 2 d S . .
C3S C 0.275(2) 0.7500 0.4124(10) 0.153(9) Uani 1 2 d S . .
C4S C 0.1924(14) 0.7500 0.4541(11) 0.126(6) Uani 1 2 d S . .
O1S O 0.3912(10) 0.7500 0.4598(6) 0.113(3) Uani 1 2 d S . .
C5S C 0.1688(15) 0.7500 0.7750(11) 0.132(6) Uani 1 2 d S . .
Cl1S Cl 0.1071(7) 0.7500 0.6751(4) 0.214(3) Uani 1 2 d S . .
Cl2S Cl 0.3096(6) 0.7500 0.7750(5) 0.188(3) Uani 1 2 d S . .
C6S C 0.7983(13) 0.7500 0.7339(9) 0.121(6) Uani 1 2 d S . .
Cl3S Cl 0.8870(6) 0.7500 0.8290(4) 0.208(3) Uani 1 2 d S . .
Cl4S Cl 0.6690(5) 0.7500 0.7514(3) 0.1487(18) Uani 1 2 d S . .
Cl6S Cl 0.7888(7) 0.7500 0.0627(6) 0.217(3) Uani 1 2 d S . .
Cl5S Cl 0.5695(8) 0.7500 0.0038(7) 0.259(4) Uani 1 2 d S . .
C7SA C 0.709(4) 0.7500 -0.029(3) 0.25(2) Uiso 0.66(3) 2 d SP B 1
C7SB C 0.679(10) 0.7500 0.098(7) 0.25(2) Uiso 0.34(3) 2 d SP B 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_1
O7 Mo1 Mo2 99.24(10) .
O7 Mo1 N3 168.45(15) .
Mo2 Mo1 N3 92.24(12) .
O7 Mo1 N5 85.98(15) .
Mo2 Mo1 N5 92.55(11) .
N3 Mo1 N5 92.29(16) .
O7 Mo1 N1 87.56(15) .
Mo2 Mo1 N1 92.13(11) .
N3 Mo1 N1 93.30(16) .
N5 Mo1 N1 172.56(16) .
O8 Mo2 Mo1 99.50(10) .
O8 Mo2 N4 167.67(15) .
Mo1 Mo2 N4 92.76(12) .
O8 Mo2 N2 85.89(15) .
Mo1 Mo2 N2 92.70(11) .
N4 Mo2 N2 92.21(16) .
O8 Mo2 N6 87.90(15) .
Mo1 Mo2 N6 92.44(11) .
N4 Mo2 N6 92.97(16) .
N2 Mo2 N6 172.52(17) .
C7 O1 C4 118.9(6) .
C12 O2 C15 116.7(6) .
C19 O3 C22 117.7(6) .
C34 O5 C37 117.9(6) .
C42 O6 C45 117.4(6) .
C46 O7 Mo1 140.4(3) .
C47 O8 Mo2 140.1(3) .
C8 N1 C1 118.0(4) .
C8 N1 Mo1 117.2(3) .
C1 N1 Mo1 124.2(3) .
C8 N2 C9 118.1(4) .
C8 N2 Mo2 117.6(4) .
C9 N2 Mo2 121.2(3) .
C23 N3 C16 119.1(5) .
C23 N3 Mo1 118.0(4) .
C16 N3 Mo1 122.9(4) .
C23 N4 C24 117.6(6) .
C23 N4 C24B 124.8(6) .
C23 N4 Mo2 117.4(4) .
C24 N4 Mo2 124.6(5) .
C24B N4 Mo2 117.2(5) .
C38 N5 C31 118.0(4) .
C38 N5 Mo1 117.3(4) .
C31 N5 Mo1 121.8(3) .
C38 N6 C39 118.0(4) .
C38 N6 Mo2 117.0(3) .
C39 N6 Mo2 124.8(4) .
C2 C1 C6 117.0(6) .
C2 C1 N1 120.4(5) .
C6 C1 N1 122.7(5) .
C1 C2 C3 121.2(7) .
C4 C3 C2 120.4(7) .
C5 C4 C3 118.6(6) .
C5 C4 O1 116.7(6) .
C3 C4 O1 124.6(7) .
C4 C5 C6 121.2(7) .
C1 C6 C5 121.5(7) .
N1 C8 N2 119.8(5) .
C10 C9 C14 119.3(5) .
C10 C9 N2 120.8(5) .
C14 C9 N2 119.8(5) .
C11 C10 C9 121.0(6) .
C10 C11 C12 119.6(6) .
C13 C12 O2 124.4(6) .
C13 C12 C11 120.2(6) .
O2 C12 C11 115.5(6) .
C12 C13 C14 120.0(6) .
C9 C14 C13 119.9(6) .
C17 C16 C21 116.8(5) .
C17 C16 N3 124.7(5) .
C21 C16 N3 118.5(5) .
C16 C17 C18 121.8(6) .
C17 C18 C19 120.1(6) .
O3 C19 C20 116.4(6) .
O3 C19 C18 125.0(6) .
C20 C19 C18 118.6(6) .
C21 C20 C19 121.2(6) .
C20 C21 C16 121.4(6) .
N3 C23 N4 119.6(5) .
N4 C24 C25 118.3(7) .
N4 C24 C29 121.6(7) .
C25 C24 C29 120.0 .
C26 C25 C24 120.0 .
C25 C26 C27 120.0 .
O4 C27 C28 116.6(9) .
O4 C27 C26 123.4(9) .
C28 C27 C26 120.0 .
C29 C28 C27 120.0 .
C28 C29 C24 120.0 .
C27 O4 C30 115.4(15) .
C25B C24B C29B 120.0 .
C25B C24B N4 116.4(7) .
C29B C24B N4 123.5(7) .
C24B C25B C26B 120.0 .
C278 C26B C25B 120.0 .
C26B C278 C28B 120.0 .
C26B C278 O4B 115.6(10) .
C28B C278 O4B 124.3(10) .
C29B C28B C278 120.0 .
C28B C29B C24B 120.0 .
C278 O4B C30B 116.3(17) .
C32 C31 C36 118.0(6) .
C32 C31 N5 121.3(5) .
C36 C31 N5 120.6(5) .
C31 C32 C33 120.8(6) .
C34 C33 C32 121.0(6) .
C33 C34 O5 124.7(6) .
C33 C34 C35 118.9(6) .
O5 C34 C35 116.4(6) .
C36 C35 C34 120.3(6) .
C35 C36 C31 121.1(6) .
N6 C38 N5 120.2(5) .
C40 C39 C44 118.6(5) .
C40 C39 N6 118.7(5) .
C44 C39 N6 122.7(5) .
C39 C40 C41 120.8(6) .
C42 C41 C40 120.3(7) .
C41 C42 O6 125.0(7) .
C41 C42 C43 119.4(6) .
O6 C42 C43 115.5(6) .
C44 C43 C42 120.3(6) .
C43 C44 C39 120.5(6) .
O7 C46 C49 122.0(5) .
O7 C46 C47 120.5(4) .
C49 C46 C47 117.5(5) .
O8 C47 C48 121.9(5) .
O8 C47 C46 120.1(4) .
C48 C47 C46 118.0(5) .
C47 C48 C47 124.6(6) 4_575
C47 C48 Cl2 117.7(3) 4_575
C47 C48 Cl2 117.7(3) .
C46 C49 C46 124.4(7) 4_575
C46 C49 Cl1 117.8(3) 4_575
C46 C49 Cl1 117.8(3) .
O1S C2S C1S 120.3(18) .
C4S C3S O1S 119.6(14) .
C2S O1S C3S 129.9(17) .
Cl1S C5S Cl2S 103.6(11) .
Cl3S C6S Cl4S 106.4(9) .
C7SA Cl6S C7SB 87(4) .
C7SB Cl5S C7SA 72(4) .
Cl6S C7SA Cl5S 98(3) .
Cl6S C7SB Cl5S 103(6) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O7 2.049(3) .
Mo1 Mo2 2.1057(7) .
Mo1 N3 2.116(4) .
Mo1 N5 2.136(4) .
Mo1 N1 2.155(4) .
Mo2 O8 2.049(4) .
Mo2 N4 2.115(5) .
Mo2 N2 2.134(4) .
Mo2 N6 2.151(4) .
Cl1 C49 1.744(7) .
Cl2 C48 1.759(7) .
O1 C7 1.371(10) .
O1 C4 1.376(7) .
O2 C12 1.381(8) .
O2 C15 1.411(9) .
O3 C19 1.366(7) .
O3 C22 1.402(9) .
O5 C34 1.371(8) .
O5 C37 1.408(9) .
O6 C42 1.376(7) .
O6 C45 1.407(9) .
O7 C46 1.285(6) .
O8 C47 1.292(6) .
N1 C8 1.320(7) .
N1 C1 1.436(6) .
N2 C8 1.323(6) .
N2 C9 1.437(7) .
N3 C23 1.323(7) .
N3 C16 1.425(7) .
N4 C23 1.326(7) .
N4 C24 1.383(8) .
N4 C24B 1.501(8) .
N5 C38 1.327(6) .
N5 C31 1.431(7) .
N6 C38 1.318(7) .
N6 C39 1.427(6) .
C1 C2 1.358(9) .
C1 C6 1.370(9) .
C2 C3 1.403(9) .
C3 C4 1.360(10) .
C4 C5 1.336(10) .
C5 C6 1.389(9) .
C9 C10 1.380(8) .
C9 C14 1.380(8) .
C10 C11 1.371(9) .
C11 C12 1.385(9) .
C12 C13 1.370(9) .
C13 C14 1.389(9) .
C16 C17 1.381(8) .
C16 C21 1.410(8) .
C17 C18 1.383(8) .
C18 C19 1.397(8) .
C19 C20 1.370(9) .
C20 C21 1.368(8) .
C24 C25 1.3900 .
C24 C29 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 O4 1.381(14) .
C27 C28 1.3900 .
C28 C29 1.3900 .
O4 C30 1.39(3) .
C24B C25B 1.3900 .
C24B C29B 1.3900 .
C25B C26B 1.3900 .
C26B C278 1.3900 .
C278 C28B 1.3900 .
C278 O4B 1.404(17) .
C28B C29B 1.3900 .
O4B C30B 1.44(3) .
C31 C32 1.380(8) .
C31 C36 1.386(8) .
C32 C33 1.386(9) .
C33 C34 1.366(9) .
C34 C35 1.383(9) .
C35 C36 1.380(9) .
C39 C40 1.358(9) .
C39 C44 1.401(8) .
C40 C41 1.410(8) .
C41 C42 1.356(9) .
C42 C43 1.390(10) .
C43 C44 1.379(8) .
C46 C49 1.390(6) .
C46 C47 1.475(7) .
C47 C48 1.380(6) .
C48 C47 1.380(6) 4_575
C49 C46 1.390(6) 4_575
C1S C2S 1.49(3) .
C2S O1S 1.42(2) .
C3S C4S 1.42(3) .
C3S O1S 1.53(2) .
C5S Cl1S 1.719(18) .
C5S Cl2S 1.825(19) .
C6S Cl3S 1.768(15) .
C6S Cl4S 1.770(17) .
Cl6S C7SA 1.67(5) .
Cl6S C7SB 1.67(11) .
Cl5S C7SB 1.90(11) .
Cl5S C7SA 2.01(5) .
