#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:33:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178875 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/04/4110480.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_4110480
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 H92 Mo4 N12 O16 , 2(C H2 Cl2)'
_chemical_formula_sum            'C98 H96 Cl4 Mo4 N12 O16'
_chemical_formula_weight         2223.43
_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                95.478(2)
_cell_angle_beta                 99.144(2)
_cell_angle_gamma                104.669(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4374(13)
_cell_length_b                   13.6387(16)
_cell_length_c                   16.1803(18)
_cell_measurement_reflns_used    8245
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.47
_cell_volume                     2386.2(5)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12719
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.8965
_exptl_absorpt_correction_T_min  0.7922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.362
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8323
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0414P)²+4.1408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                7140
_reflns_number_total             8323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0582962si20051206_054833_2.cif
_cod_data_source_block           compound-1
_cod_database_code               4110480
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 0.85531(3) 0.31982(2) 0.247639(17) 0.02653(9) Uani 1 1 d . . .
Mo2 Mo 0.75894(3) 0.23106(2) 0.327615(17) 0.02662(9) Uani 1 1 d . . .
O1 O 1.4299(3) 0.3616(3) 0.1397(2) 0.0674(9) Uani 1 1 d . . .
O2 O 0.8339(3) -0.1958(2) 0.51767(19) 0.0520(7) Uani 1 1 d . . .
O5 O 0.8827(3) 0.7932(2) 0.1161(2) 0.0604(8) Uani 1 1 d . . .
O6 O 0.4612(4) 0.3469(3) 0.6468(2) 0.0732(10) Uani 1 1 d . . .
O3 O 0.7420(3) 0.3341(2) -0.19174(16) 0.0514(7) Uani 1 1 d . . .
O4 O 0.1948(3) -0.0976(2) 0.3075(2) 0.0578(8) Uani 1 1 d . . .
O7 O 0.9925(2) 0.41841(17) 0.33860(14) 0.0297(5) Uani 1 1 d . . .
O8 O 0.8583(2) 0.30527(16) 0.44403(14) 0.0298(5) Uani 1 1 d . . .
N1 N 0.9777(3) 0.2258(2) 0.24010(17) 0.0317(6) Uani 1 1 d . . .
N2 N 0.8726(3) 0.1278(2) 0.32645(17) 0.0309(6) Uani 1 1 d . . .
N5 N 0.7608(3) 0.4356(2) 0.26347(17) 0.0296(6) Uani 1 1 d . . .
N6 N 0.6544(2) 0.3387(2) 0.34989(17) 0.0290(6) Uani 1 1 d . . .
N3 N 0.7217(3) 0.2446(2) 0.13741(17) 0.0314(6) Uani 1 1 d . . .
N4 N 0.6197(3) 0.1476(2) 0.22541(17) 0.0311(6) Uani 1 1 d . . .
C1 C 1.0925(3) 0.2600(3) 0.2131(2) 0.0336(8) Uani 1 1 d . . .
C2 C 1.2044(4) 0.2823(3) 0.2695(3) 0.0439(9) Uani 1 1 d . . .
H2A H 1.2050 0.2742 0.3265 0.053 Uiso 1 1 calc R . .
C3 C 1.3138(4) 0.3161(3) 0.2428(3) 0.0498(10) Uani 1 1 d . . .
H3A H 1.3885 0.3311 0.2816 0.060 Uiso 1 1 calc R . .
C4 C 1.3147(4) 0.3281(3) 0.1591(3) 0.0478(10) Uani 1 1 d . . .
C5 C 1.2053(4) 0.3072(3) 0.1021(3) 0.0512(10) Uani 1 1 d . . .
H5A H 1.2055 0.3154 0.0451 0.061 Uiso 1 1 calc R . .
C6 C 1.0942(4) 0.2736(3) 0.1299(2) 0.0445(9) Uani 1 1 d . . .
H6A H 1.0195 0.2602 0.0913 0.053 Uiso 1 1 calc R . .
C7 C 1.4356(5) 0.3663(5) 0.0541(4) 0.0808(17) Uani 1 1 d . . .
H7A H 1.5208 0.3908 0.0483 0.121 Uiso 1 1 calc R . .
H7B H 1.3902 0.4128 0.0330 0.121 Uiso 1 1 calc R . .
H7C H 1.3997 0.2986 0.0219 0.121 Uiso 1 1 calc R . .
C8 C 0.9672(3) 0.1515(3) 0.2877(2) 0.0340(8) Uani 1 1 d . . .
H8A H 1.0274 0.1155 0.2940 0.041 Uiso 1 1 calc R . .
C9 C 0.8632(3) 0.0418(3) 0.3719(2) 0.0322(7) Uani 1 1 d . . .
C10 C 0.8833(4) -0.0491(3) 0.3406(2) 0.0415(9) Uani 1 1 d . . .
H10A H 0.9030 -0.0564 0.2865 0.050 Uiso 1 1 calc R . .
C11 C 0.8751(4) -0.1300(3) 0.3873(3) 0.0438(9) Uani 1 1 d . . .
H11A H 0.8904 -0.1908 0.3652 0.053 Uiso 1 1 calc R . .
C12 C 0.8443(3) -0.1211(3) 0.4663(2) 0.0402(9) Uani 1 1 d . . .
C13 C 0.8223(4) -0.0310(3) 0.4976(2) 0.0441(9) Uani 1 1 d . . .
H13A H 0.8010 -0.0242 0.5512 0.053 Uiso 1 1 calc R . .
C14 C 0.8313(4) 0.0491(3) 0.4509(2) 0.0393(8) Uani 1 1 d . . .
H14A H 0.8155 0.1097 0.4730 0.047 Uiso 1 1 calc R . .
C15 C 0.8507(5) -0.2902(3) 0.4849(3) 0.0656(13) Uani 1 1 d . . .
H15A H 0.8412 -0.3368 0.5266 0.098 Uiso 1 1 calc R . .
H15B H 0.9325 -0.2789 0.4719 0.098 Uiso 1 1 calc R . .
H15C H 0.7897 -0.3196 0.4339 0.098 Uiso 1 1 calc R . .
C31 C 0.7897(3) 0.5290(3) 0.2287(2) 0.0313(7) Uani 1 1 d . . .
C32 C 0.9121(3) 0.5726(3) 0.2235(2) 0.0392(8) Uani 1 1 d . . .
H32A H 0.9727 0.5418 0.2457 0.047 Uiso 1 1 calc R . .
C33 C 0.9461(4) 0.6601(3) 0.1865(2) 0.0423(9) Uani 1 1 d . . .
H33A H 1.0289 0.6877 0.1829 0.051 Uiso 1 1 calc R . .
C34 C 0.8587(4) 0.7065(3) 0.1550(2) 0.0414(9) Uani 1 1 d . . .
C35 C 0.7372(4) 0.6649(3) 0.1605(3) 0.0511(11) Uani 1 1 d . . .
H35A H 0.6774 0.6972 0.1396 0.061 Uiso 1 1 calc R . .
C36 C 0.7025(4) 0.5762(3) 0.1965(2) 0.0424(9) Uani 1 1 d . . .
H36A H 0.6193 0.5481 0.1989 0.051 Uiso 1 1 calc R . .
C37 C 1.0061(4) 0.8304(4) 0.1029(3) 0.0667(14) Uani 1 1 d . . .
H37A H 1.0130 0.8912 0.0753 0.100 Uiso 1 1 calc R . .
H37B H 1.0264 0.7780 0.0674 0.100 Uiso 1 1 calc R . .
H37C H 1.0625 0.8472 0.1569 0.100 Uiso 1 1 calc R . .
C38 C 0.6821(3) 0.4240(3) 0.3159(2) 0.0325(7) Uani 1 1 d . . .
H38A H 0.6458 0.4767 0.3291 0.039 Uiso 1 1 calc R . .
C39 C 0.5995(3) 0.3412(3) 0.4233(2) 0.0328(7) Uani 1 1 d . . .
C40 C 0.5231(4) 0.2525(3) 0.4409(3) 0.0435(9) Uani 1 1 d . . .
H40A H 0.5020 0.1922 0.4019 0.052 Uiso 1 1 calc R . .
C41 C 0.4772(4) 0.2515(3) 0.5157(3) 0.0536(11) Uani 1 1 d . . .
H41A H 0.4261 0.1906 0.5271 0.064 Uiso 1 1 calc R . .
C42 C 0.5063(4) 0.3392(3) 0.5726(3) 0.0496(10) Uani 1 1 d . . .
C43 C 0.5815(4) 0.4284(3) 0.5559(3) 0.0472(10) Uani 1 1 d . . .
H43A H 0.6008 0.4889 0.5944 0.057 Uiso 1 1 calc R . .
C44 C 0.6281(4) 0.4282(3) 0.4825(2) 0.0399(8) Uani 1 1 d . . .
H44A H 0.6810 0.4889 0.4723 0.048 Uiso 1 1 calc R . .
C45 C 0.4462(5) 0.2605(4) 0.6894(3) 0.0666(13) Uani 1 1 d . . .
H45A H 0.4144 0.2739 0.7401 0.100 Uiso 1 1 calc R . .
H45B H 0.5251 0.2462 0.7046 0.100 Uiso 1 1 calc R . .
H45C H 0.3889 0.2020 0.6527 0.100 Uiso 1 1 calc R . .
C16 C 0.7275(3) 0.2672(3) 0.0532(2) 0.0322(7) Uani 1 1 d . . .
C17 C 0.7778(4) 0.3666(3) 0.0403(2) 0.0428(9) Uani 1 1 d . . .
H17A H 0.8086 0.4181 0.0873 0.051 Uiso 1 1 calc R . .
C18 C 0.7841(4) 0.3924(3) -0.0401(2) 0.0456(9) Uani 1 1 d . . .
H18A H 0.8190 0.4605 -0.0471 0.055 Uiso 1 1 calc R . .
C19 C 0.7388(4) 0.3177(3) -0.1096(2) 0.0390(8) Uani 1 1 d . . .
C20 C 0.6892(4) 0.2175(3) -0.0979(2) 0.0424(9) Uani 1 1 d . . .
H20A H 0.6585 0.1661 -0.1450 0.051 Uiso 1 1 calc R . .
C21 C 0.6845(4) 0.1922(3) -0.0176(2) 0.0388(8) Uani 1 1 d . . .
H21A H 0.6518 0.1236 -0.0106 0.047 Uiso 1 1 calc R . .
C22 C 0.7629(5) 0.4367(4) -0.2089(3) 0.0663(14) Uani 1 1 d . . .
H22A H 0.7631 0.4380 -0.2687 0.099 Uiso 1 1 calc R . .
H22B H 0.8419 0.4775 -0.1763 0.099 Uiso 1 1 calc R . .
H22C H 0.6981 0.4646 -0.1934 0.099 Uiso 1 1 calc R . .
C23 C 0.6239(3) 0.1740(3) 0.1489(2) 0.0329(8) Uani 1 1 d . . .
H23A H 0.5585 0.1433 0.1034 0.040 Uiso 1 1 calc R . .
C24 C 0.5101(3) 0.0817(2) 0.2418(2) 0.0330(8) Uani 1 1 d . . .
C25 C 0.3935(4) 0.0890(3) 0.2096(3) 0.0419(9) Uani 1 1 d . . .
H25A H 0.3843 0.1359 0.1718 0.050 Uiso 1 1 calc R . .
C26 C 0.2906(4) 0.0285(3) 0.2323(3) 0.0473(10) Uani 1 1 d . . .
H26A H 0.2120 0.0340 0.2095 0.057 Uiso 1 1 calc R . .
C27 C 0.3025(4) -0.0403(3) 0.2886(2) 0.0429(9) Uani 1 1 d . . .
C28 C 0.4173(4) -0.0478(3) 0.3218(2) 0.0441(9) Uani 1 1 d . . .
H28A H 0.4264 -0.0936 0.3606 0.053 Uiso 1 1 calc R . .
C29 C 0.5203(4) 0.0126(3) 0.2979(2) 0.0407(9) Uani 1 1 d . . .
H29A H 0.5986 0.0064 0.3204 0.049 Uiso 1 1 calc R . .
C30 C 0.2038(5) -0.1803(3) 0.3539(3) 0.0604(13) Uani 1 1 d . . .
H30A H 0.1230 -0.2149 0.3636 0.091 Uiso 1 1 calc R . .
H30B H 0.2592 -0.1539 0.4078 0.091 Uiso 1 1 calc R . .
H30C H 0.2352 -0.2283 0.3218 0.091 Uiso 1 1 calc R . .
C46 C 0.9951(3) 0.4585(2) 0.4149(2) 0.0267(7) Uani 1 1 d . . .
C47 C 0.9234(3) 0.3989(2) 0.4709(2) 0.0278(7) Uani 1 1 d . . .
C48 C 0.9309(3) 0.4430(2) 0.5529(2) 0.0303(7) Uani 1 1 d . . .
H48A H 0.8845 0.4053 0.5880 0.036 Uiso 1 1 calc R . .
C1S C 0.2288(6) 0.0160(7) -0.1015(4) 0.0628(17) Uiso 0.679(3) 1 d PD A 1
H1SA H 0.1783 0.0468 -0.1402 0.075 Uiso 0.679(3) 1 calc PR A 1
H1SB H 0.2164 -0.0557 -0.1248 0.075 Uiso 0.679(3) 1 calc PR A 1
Cl2 Cl 0.3855(2) 0.08440(18) -0.08480(17) 0.0772(5) Uiso 0.679(3) 1 d PD A 1
Cl1 Cl 0.1925(2) 0.0257(2) -0.00024(17) 0.0879(6) Uiso 0.679(3) 1 d PD A 1
C1SB C 0.2170(10) 0.0201(14) -0.1298(8) 0.0628(17) Uiso 0.321(3) 1 d PD A 2
H1SC H 0.2047 -0.0415 -0.1703 0.075 Uiso 0.321(3) 1 calc PR A 2
H1SD H 0.1680 0.0614 -0.1574 0.075 Uiso 0.321(3) 1 calc PR A 2
Cl1B Cl 0.1476(5) -0.0208(4) -0.0468(4) 0.0879(6) Uiso 0.321(3) 1 d PD A 2
Cl2B Cl 0.3665(5) 0.0871(4) -0.1204(4) 0.0772(5) Uiso 0.321(3) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O7 Mo1 Mo2 98.71(6) . .
O7 Mo1 N1 87.08(10) . .
Mo2 Mo1 N1 93.09(8) . .
O7 Mo1 N3 167.42(10) . .
Mo2 Mo1 N3 92.73(8) . .
N1 Mo1 N3 97.57(11) . .
O7 Mo1 N5 83.78(10) . .
Mo2 Mo1 N5 92.26(7) . .
N1 Mo1 N5 170.01(11) . .
N3 Mo1 N5 90.58(11) . .
O8 Mo2 Mo1 100.36(6) . .
O8 Mo2 N4 165.32(10) . .
Mo1 Mo2 N4 92.24(8) . .
O8 Mo2 N2 90.54(10) . .
Mo1 Mo2 N2 91.96(8) . .
N4 Mo2 N2 96.56(11) . .
O8 Mo2 N6 81.13(10) . .
Mo1 Mo2 N6 92.79(7) . .
N4 Mo2 N6 90.84(11) . .
N2 Mo2 N6 171.04(10) . .
C4 O1 C7 116.9(4) . .
C12 O2 C15 116.8(3) . .
C34 O5 C37 116.1(3) . .
C42 O6 C45 116.1(4) . .
C19 O3 C22 117.5(3) . .
C27 O4 C30 116.7(4) . .
C46 O7 Mo1 133.0(2) . .
C47 O8 Mo2 133.1(2) . .
C8 N1 C1 117.0(3) . .
C8 N1 Mo1 116.7(2) . .
C1 N1 Mo1 122.3(2) . .
C8 N2 C9 116.9(3) . .
C8 N2 Mo2 117.1(2) . .
C9 N2 Mo2 125.6(2) . .
C38 N5 C31 118.8(3) . .
C38 N5 Mo1 117.6(2) . .
C31 N5 Mo1 123.1(2) . .
C38 N6 C39 117.5(3) . .
C38 N6 Mo2 116.7(2) . .
C39 N6 Mo2 120.6(2) . .
C23 N3 C16 118.0(3) . .
C23 N3 Mo1 116.9(2) . .
C16 N3 Mo1 125.0(2) . .
C23 N4 C24 120.2(3) . .
C23 N4 Mo2 118.7(2) . .
C24 N4 Mo2 119.5(2) . .
C6 C1 C2 118.4(3) . .
C6 C1 N1 120.0(3) . .
C2 C1 N1 121.6(3) . .
C3 C2 C1 120.9(4) . .
C2 C3 C4 120.3(4) . .
C5 C4 O1 125.0(4) . .
C5 C4 C3 120.0(4) . .
O1 C4 C3 115.0(4) . .
C4 C5 C6 119.4(4) . .
C1 C6 C5 121.0(4) . .
N2 C8 N1 120.3(3) . .
C10 C9 C14 117.8(3) . .
C10 C9 N2 123.3(3) . .
C14 C9 N2 118.9(3) . .
C9 C10 C11 121.4(4) . .
C12 C11 C10 120.0(4) . .
O2 C12 C11 124.8(4) . .
O2 C12 C13 116.2(4) . .
C11 C12 C13 119.0(3) . .
C14 C13 C12 120.6(4) . .
C13 C14 C9 121.2(3) . .
C36 C31 C32 118.3(3) . .
C36 C31 N5 123.6(3) . .
C32 C31 N5 118.1(3) . .
C33 C32 C31 121.4(3) . .
C34 C33 C32 119.8(4) . .
C33 C34 O5 124.4(4) . .
C33 C34 C35 119.5(3) . .
O5 C34 C35 116.1(4) . .
C34 C35 C36 120.8(4) . .
C31 C36 C35 120.2(4) . .
N6 C38 N5 120.3(3) . .
C44 C39 C40 117.6(3) . .
C44 C39 N6 122.2(3) . .
C40 C39 N6 119.9(3) . .
C39 C40 C41 120.8(4) . .
C42 C41 C40 120.2(4) . .
C41 C42 C43 119.9(4) . .
C41 C42 O6 124.4(4) . .
C43 C42 O6 115.7(4) . .
C42 C43 C44 119.5(4) . .
C43 C44 C39 122.0(4) . .
C17 C16 C21 117.7(3) . .
C17 C16 N3 119.7(3) . .
C21 C16 N3 122.6(3) . .
C16 C17 C18 121.8(3) . .
C19 C18 C17 119.8(4) . .
O3 C19 C18 124.8(4) . .
O3 C19 C20 115.9(3) . .
C18 C19 C20 119.3(3) . .
C21 C20 C19 120.6(3) . .
C20 C21 C16 120.8(3) . .
N4 C23 N3 119.1(3) . .
C29 C24 C25 117.9(3) . .
C29 C24 N4 118.7(3) . .
C25 C24 N4 123.1(3) . .
C26 C25 C24 121.0(4) . .
C25 C26 C27 120.3(4) . .
C28 C27 O4 124.2(4) . .
C28 C27 C26 119.5(4) . .
O4 C27 C26 116.3(4) . .
C27 C28 C29 119.8(4) . .
C24 C29 C28 121.5(4) . .
O7 C46 C48 120.7(3) . 2_766
O7 C46 C47 120.6(3) . .
C48 C46 C47 118.7(3) 2_766 .
O8 C47 C48 120.8(3) . .
O8 C47 C46 120.1(3) . .
C48 C47 C46 119.1(3) . .
C47 C48 C46 122.3(3) . 2_766
Cl1 C1S Cl2 103.8(4) . .
Cl2B C1SB Cl1B 125.2(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O7 2.063(2) .
Mo1 Mo2 2.1051(4) .
Mo1 N1 2.133(3) .
Mo1 N3 2.135(3) .
Mo1 N5 2.146(3) .
Mo2 O8 2.058(2) .
Mo2 N4 2.110(3) .
Mo2 N2 2.146(3) .
Mo2 N6 2.154(3) .
O1 C4 1.377(5) .
O1 C7 1.404(6) .
O2 C12 1.369(4) .
O2 C15 1.415(5) .
O5 C34 1.380(4) .
O5 C37 1.431(5) .
O6 C42 1.385(5) .
O6 C45 1.408(6) .
O3 C19 1.373(4) .
O3 C22 1.420(5) .
O4 C27 1.378(5) .
O4 C30 1.429(5) .
O7 C46 1.294(4) .
O8 C47 1.297(4) .
N1 C8 1.324(4) .
N1 C1 1.429(4) .
N2 C8 1.321(5) .
N2 C9 1.432(4) .
N5 C38 1.324(4) .
N5 C31 1.425(4) .
N6 C38 1.322(4) .
N6 C39 1.430(4) .
N3 C23 1.329(4) .
N3 C16 1.433(4) .
N4 C23 1.326(4) .
N4 C24 1.425(4) .
C1 C6 1.379(5) .
C1 C2 1.393(5) .
C2 C3 1.372(6) .
C3 C4 1.381(6) .
C4 C5 1.377(6) .
C5 C6 1.398(6) .
C9 C10 1.381(5) .
C9 C14 1.385(5) .
C10 C11 1.388(5) .
C11 C12 1.380(6) .
C12 C13 1.381(5) .
C13 C14 1.379(5) .
C31 C36 1.380(5) .
C31 C32 1.395(5) .
C32 C33 1.382(5) .
C33 C34 1.371(5) .
C34 C35 1.382(6) .
C35 C36 1.388(5) .
C39 C44 1.385(5) .
C39 C40 1.385(5) .
C40 C41 1.394(6) .
C41 C42 1.372(6) .
C42 C43 1.377(6) .
C43 C44 1.378(5) .
C16 C17 1.382(5) .
C16 C21 1.393(5) .
C17 C18 1.388(5) .
C18 C19 1.378(5) .
C19 C20 1.385(5) .
C20 C21 1.382(5) .
C24 C29 1.383(5) .
C24 C25 1.384(5) .
C25 C26 1.381(5) .
C26 C27 1.384(6) .
C27 C28 1.370(6) .
C28 C29 1.389(5) .
C46 C48 1.394(4) 2_766
C46 C47 1.481(5) .
C47 C48 1.383(5) .
C48 C46 1.394(4) 2_766
C1S Cl1 1.753(6) .
C1S Cl2 1.762(6) .
C1SB Cl2B 1.698(9) .
C1SB Cl1B 1.732(9) .
