#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:49:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179492 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338945.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_4338945
loop_
_publ_author_name
'Cotton, F. Albert'
'Li, Zhong'
'Liu, Chun Y.'
'Murillo, Carlos A.'
_publ_section_title
;
 Enhancement in electronic communication upon replacement of Mo-O by Mo-S
 bonds in tetranuclear clusters of the type [Mo2]2(mu-E-E)2 (E = O or S).
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9294
_journal_page_last               9302
_journal_paper_doi               10.1021/ic701303k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[Mo2(C15H15N2O2)2]2(O2C10H6)2(CH2Cl2)'
_chemical_formula_sum            'C81 H74 Cl2 Mo4 N8 O12'
_chemical_formula_weight         1806.14
_chemical_name_common            '[Mo2(DAniF)2]2(O2C10H6)2(CH2Cl2)'
_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                104.701(9)
_cell_angle_beta                 105.451(9)
_cell_angle_gamma                109.507(8)
_cell_formula_units_Z            1
_cell_length_a                   10.480(6)
_cell_length_b                   14.735(8)
_cell_length_c                   14.792(8)
_cell_measurement_temperature    213(2)
_cell_volume                     1922.0(19)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'None (area detector data)'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10352
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.7574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.852
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         4974
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0645
_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)+(0.1150P)²+7.1878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                4000
_reflns_number_total             4974
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701303k.cif
_cod_data_source_block           xl
_cod_original_cell_volume        1922.0(18)
_cod_database_code               4338945
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 1.46842(7) 1.89315(5) 1.37600(5) 0.0243(3) Uani 1 1 d . . .
Mo2 Mo 1.39473(7) 2.01014(5) 1.37484(5) 0.0239(3) Uani 1 1 d . . .
N1 N 1.5520(7) 1.9135(5) 1.2649(5) 0.0270(14) Uani 1 1 d . . .
N2 N 1.4824(7) 2.0448(5) 1.2674(5) 0.0270(14) Uani 1 1 d . . .
N3 N 1.2631(7) 1.7751(5) 1.2686(5) 0.0320(16) Uani 1 1 d . . .
N4 N 1.1878(7) 1.9020(5) 1.2634(5) 0.0308(15) Uani 1 1 d . . .
O01 O 1.4333(5) 1.8568(4) 1.5003(4) 0.0261(12) Uani 1 1 d . . .
O1 O 1.7835(7) 1.6511(5) 1.1083(5) 0.0477(16) Uani 1 1 d . . .
O02 O 1.3199(5) 2.0169(4) 1.4988(4) 0.0317(12) Uani 1 1 d . . .
O2 O 1.5330(7) 2.4078(5) 1.1992(6) 0.0584(19) Uani 1 1 d . . .
O4 O 0.7826(6) 2.0461(4) 1.1064(4) 0.0409(14) Uani 1 1 d . C .
C1A C 1.104(3) 1.8950(15) 1.503(2) 0.097(5) Uiso 0.50 1 d PG A 1
H1AA H 1.0700 1.9469 1.5063 0.116 Uiso 0.50 1 calc PR A 1
C2A C 1.245(3) 1.9160(19) 1.507(3) 0.066(4) Uiso 0.50 1 d PG A 1
C3A C 1.295(2) 1.839(2) 1.503(2) 0.094(4) Uiso 0.50 1 d PG A 1
C4A C 1.203(2) 1.741(2) 1.494(2) 0.098(5) Uiso 0.50 1 d PG A 1
H4AA H 1.2372 1.6895 1.4912 0.118 Uiso 0.50 1 calc PR A 1
C5A C 1.062(2) 1.7205(14) 1.4903(13) 0.089(5) Uiso 0.50 1 d PG A 1
C6A C 1.012(2) 1.7972(14) 1.4948(15) 0.079(4) Uiso 0.50 1 d PG A 1
C7A C 0.871(2) 1.7763(18) 1.4909(19) 0.095(5) Uiso 0.50 1 d PG A 1
H7AA H 0.8372 1.8282 1.4940 0.113 Uiso 0.50 1 calc PR A 1
C8A C 0.779(2) 1.679(2) 1.4825(18) 0.097(6) Uiso 0.50 1 d PG A 1
H8AA H 0.6839 1.6643 1.4799 0.117 Uiso 0.50 1 calc PR A 1
C9A C 0.829(2) 1.6017(16) 1.4780(17) 0.198(14) Uiso 0.50 1 d PG A 1
H9AA H 0.7675 1.5356 1.4723 0.237 Uiso 0.50 1 calc PR A 1
C10A C 0.971(3) 1.6227(14) 1.4819(17) 0.108(7) Uiso 0.50 1 d PG A 1
H10A H 1.0044 1.5708 1.4789 0.130 Uiso 0.50 1 calc PR A 1
C1B C 1.086(3) 1.8930(16) 1.498(2) 0.097(5) Uiso 0.50 1 d PG A 2
H1BA H 1.0451 1.9404 1.4928 0.116 Uiso 0.50 1 calc PR A 2
C2B C 1.224(3) 1.914(2) 1.496(3) 0.066(4) Uiso 0.50 1 d PG A 2
C3B C 1.284(2) 1.844(2) 1.504(2) 0.094(4) Uiso 0.50 1 d PG A 2
C4B C 1.206(2) 1.753(2) 1.514(2) 0.098(5) Uiso 0.50 1 d PG A 2
H4BA H 1.2468 1.7056 1.5191 0.118 Uiso 0.50 1 calc PR A 2
C5B C 1.068(2) 1.7317(14) 1.5159(13) 0.089(5) Uiso 0.50 1 d PG A 2
C6B C 1.007(2) 1.8017(14) 1.5080(15) 0.079(4) Uiso 0.50 1 d PG A 2
C7B C 0.869(2) 1.7805(18) 1.5101(19) 0.095(5) Uiso 0.50 1 d PG A 2
H7BA H 0.8282 1.8278 1.5048 0.113 Uiso 0.50 1 calc PR A 2
C8B C 0.791(2) 1.689(2) 1.5201(18) 0.097(6) Uiso 0.50 1 d PG A 2
H8BA H 0.6969 1.6748 1.5215 0.117 Uiso 0.50 1 calc PR A 2
C9B C 0.851(3) 1.6192(17) 1.5279(18) 0.198(14) Uiso 0.50 1 d PG A 2
H9BA H 0.7977 1.5575 1.5346 0.237 Uiso 0.50 1 calc PR A 2
C10B C 0.989(3) 1.6404(15) 1.5258(17) 0.108(7) Uiso 0.50 1 d PG A 2
H10B H 1.0299 1.5931 1.5311 0.130 Uiso 0.50 1 calc PR A 2
Cl1 Cl 1.6779(15) 1.7325(10) 1.5011(10) 0.174(4) Uiso 0.50 1 d PD B 3
C1S C 1.521(4) 1.651(3) 1.512(4) 0.178(18) Uiso 0.50 1 d PD B 3
H1SA H 1.4345 1.6302 1.4506 0.214 Uiso 0.50 1 calc PR B 3
H1SB H 1.5068 1.6900 1.5697 0.214 Uiso 0.50 1 calc PR B 3
Cl2 Cl 1.533(4) 1.538(2) 1.527(2) 0.316(12) Uiso 0.50 1 d PD . 3
C11 C 1.6080(8) 1.8468(5) 1.2195(6) 0.0238(17) Uani 1 1 d . . .
C12 C 1.7096(9) 1.8264(7) 1.2827(6) 0.037(2) Uani 1 1 d . . .
H12A H 1.7416 1.8583 1.3533 0.044 Uiso 1 1 calc R . .
C13 C 1.7644(9) 1.7590(7) 1.2423(7) 0.041(2) Uani 1 1 d . . .
H13A H 1.8330 1.7453 1.2855 0.049 Uiso 1 1 calc R . .
C14 C 1.7180(9) 1.7123(6) 1.1387(6) 0.0315(19) Uani 1 1 d . . .
C15 C 1.6167(10) 1.7307(7) 1.0757(6) 0.042(2) Uani 1 1 d . . .
H15A H 1.5841 1.6982 1.0051 0.050 Uiso 1 1 calc R . .
C16 C 1.5614(9) 1.7984(6) 1.1170(6) 0.035(2) Uani 1 1 d . . .
H16A H 1.4912 1.8107 1.0735 0.042 Uiso 1 1 calc R . .
C17 C 1.7350(13) 1.5963(9) 1.0030(8) 0.067(3) Uani 1 1 d . . .
H17A H 1.7891 1.5555 0.9912 0.100 Uiso 1 1 calc R . .
H17B H 1.7515 1.6454 0.9696 0.100 Uiso 1 1 calc R . .
H17C H 1.6311 1.5506 0.9760 0.100 Uiso 1 1 calc R . .
C20 C 1.5461(8) 1.9887(6) 1.2321(6) 0.0301(18) Uani 1 1 d . . .
H20A H 1.5866 2.0017 1.1846 0.036 Uiso 1 1 calc R . .
C21 C 1.4979(5) 2.1364(3) 1.2466(4) 0.0293(18) Uani 1 1 d G . .
C22 C 1.3850(4) 2.1673(4) 1.2377(5) 0.036(2) Uani 1 1 d G . .
H22A H 1.2987 2.1267 1.2429 0.044 Uiso 1 1 calc R . .
C23 C 1.3999(5) 2.2583(4) 1.2210(5) 0.038(2) Uani 1 1 d G . .
H23A H 1.3236 2.2792 1.2149 0.045 Uiso 1 1 calc R . .
C24 C 1.5276(6) 2.3184(3) 1.2132(5) 0.040(2) Uani 1 1 d G . .
C25 C 1.6405(5) 2.2875(4) 1.2220(5) 0.047(2) Uani 1 1 d G . .
H25A H 1.7269 2.3281 1.2168 0.056 Uiso 1 1 calc R . .
C26 C 1.6257(5) 2.1965(4) 1.2387(5) 0.037(2) Uani 1 1 d G . .
H26A H 1.7020 2.1756 1.2448 0.044 Uiso 1 1 calc R . .
C27 C 1.6645(13) 2.4765(8) 1.2025(11) 0.082(4) Uani 1 1 d . . .
H27A H 1.6536 2.5362 1.1917 0.122 Uiso 1 1 calc R . .
H27B H 1.6904 2.4419 1.1500 0.122 Uiso 1 1 calc R . .
H27C H 1.7413 2.4994 1.2682 0.122 Uiso 1 1 calc R . .
C30 C 1.1581(9) 1.8022(6) 1.2303(7) 0.035(2) Uani 1 1 d . C .
H30A H 1.0658 1.7521 1.1813 0.042 Uiso 1 1 calc R . .
C31 C 1.2271(9) 1.6682(4) 1.2471(8) 0.030(3) Uani 0.84(3) 1 d PG C 1
C32 C 1.0870(9) 1.5974(5) 1.2281(14) 0.058(5) Uani 0.84(3) 1 d PG C 1
H32A H 1.0124 1.6195 1.2269 0.069 Uiso 0.84(3) 1 calc PR C 1
C33 C 1.0572(10) 1.4939(5) 1.2109(17) 0.067(6) Uani 0.84(3) 1 d PG C 1
H33A H 0.9625 1.4460 1.1981 0.080 Uiso 0.84(3) 1 calc PR C 1
C34 C 1.1675(11) 1.4612(5) 1.2127(14) 0.046(4) Uani 0.84(3) 1 d PG C 1
C35 C 1.3076(9) 1.5320(8) 1.2316(13) 0.056(8) Uani 0.84(3) 1 d PG C 1
H35A H 1.3822 1.5099 1.2328 0.067 Uiso 0.84(3) 1 calc PR C 1
C36 C 1.3374(7) 1.6355(7) 1.2488(12) 0.048(7) Uani 0.84(3) 1 d PG C 1
H36A H 1.4321 1.6834 1.2616 0.058 Uiso 0.84(3) 1 calc PR C 1
O3 O 1.1482(11) 1.3605(6) 1.1951(15) 0.062(4) Uani 0.84(3) 1 d P C 1
C37 C 1.0095(18) 1.2851(11) 1.174(2) 0.097(8) Uani 0.84(3) 1 d P C 1
H37A H 1.0116 1.2178 1.1604 0.145 Uiso 0.84(3) 1 calc PR C 1
H37B H 0.9387 1.2829 1.1144 0.145 Uiso 0.84(3) 1 calc PR C 1
H37C H 0.9818 1.3022 1.2310 0.145 Uiso 0.84(3) 1 calc PR C 1
C31B C 1.231(6) 1.666(3) 1.260(5) 0.22(11) Uiso 0.16(3) 1 d PG C 2
C32B C 1.112(5) 1.609(4) 1.279(4) 0.029(17) Uiso 0.16(3) 1 d PG C 2
H32B H 1.0506 1.6392 1.2952 0.035 Uiso 0.16(3) 1 calc PR C 2
C33B C 1.085(4) 1.509(3) 1.274(4) 0.034(16) Uiso 0.16(3) 1 d PG C 2
H33B H 1.0046 1.4706 1.2869 0.040 Uiso 0.16(3) 1 calc PR C 2
C34B C 1.176(6) 1.465(3) 1.250(4) 0.07(3) Uiso 0.16(3) 1 d PG C 2
C35B C 1.294(6) 1.522(5) 1.231(4) 0.01(2) Uiso 0.16(3) 1 d PG C 2
H35B H 1.3559 1.4919 1.2147 0.007 Uiso 0.16(3) 1 calc PR C 2
C36B C 1.322(6) 1.622(5) 1.236(5) 0.007(19) Uiso 0.16(3) 1 d PG C 2
H36B H 1.4019 1.6605 1.2230 0.009 Uiso 0.16(3) 1 calc PR C 2
O3B O 1.167(6) 1.368(4) 1.247(4) 0.037(14) Uiso 0.16(3) 1 d P C 2
C37B C 1.020(8) 1.300(6) 1.240(6) 0.05(2) Uiso 0.16(3) 1 d P C 2
H37D H 1.0145 1.2314 1.2337 0.082 Uiso 0.16(3) 1 calc PR C 2
H37E H 0.9451 1.2939 1.1804 0.082 Uiso 0.16(3) 1 calc PR C 2
H37F H 1.0045 1.3299 1.2998 0.082 Uiso 0.16(3) 1 calc PR C 2
C41 C 1.0808(5) 1.9343(4) 1.2182(3) 0.0269(18) Uani 1 1 d G C .
C42 C 1.0570(5) 2.0085(4) 1.2820(3) 0.0330(19) Uani 1 1 d G . .
H42A H 1.1083 2.0342 1.3524 0.040 Uiso 1 1 calc R C .
C43 C 0.9574(6) 2.0447(4) 1.2416(3) 0.039(2) Uani 1 1 d G C .
H43A H 0.9413 2.0949 1.2847 0.046 Uiso 1 1 calc R . .
C44 C 0.8816(5) 2.0067(4) 1.1374(3) 0.0314(19) Uani 1 1 d G . .
C45 C 0.9054(5) 1.9324(4) 1.0736(3) 0.040(2) Uani 1 1 d G C .
H45A H 0.8542 1.9067 1.0032 0.048 Uiso 1 1 calc R . .
C46 C 1.0050(6) 1.8962(4) 1.1140(3) 0.0356(19) Uani 1 1 d G . .
H46A H 1.0211 1.8460 1.0709 0.043 Uiso 1 1 calc R C .
C47 C 0.6966(11) 2.0069(8) 1.0004(7) 0.056(3) Uani 1 1 d . . .
H47A H 0.6324 2.0409 0.9886 0.084 Uiso 1 1 calc R C .
H47B H 0.6381 1.9325 0.9766 0.084 Uiso 1 1 calc R . .
H47C H 0.7610 2.0207 0.9642 0.084 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Mo1 N3 93.2(3) . .
N1 Mo1 Mo2 92.25(16) . .
N3 Mo1 Mo2 92.15(17) . .
N1 Mo1 O01 162.8(2) . .
N3 Mo1 O01 93.9(2) . .
Mo2 Mo1 O01 103.18(13) . .
N1 Mo1 O02 94.5(2) . 2_898
N3 Mo1 O02 165.2(2) . 2_898
Mo2 Mo1 O02 100.17(15) . 2_898
O01 Mo1 O02 75.4(2) . 2_898
N4 Mo2 Mo1 92.05(17) . .
N4 Mo2 N2 93.5(3) . .
Mo1 Mo2 N2 92.22(16) . .
N4 Mo2 O01 162.8(2) . 2_898
Mo1 Mo2 O01 103.01(14) . 2_898
N2 Mo2 O01 94.1(2) . 2_898
N4 Mo2 O02 94.1(2) . .
Mo1 Mo2 O02 99.99(15) . .
N2 Mo2 O02 165.3(2) . .
O01 Mo2 O02 75.37(19) 2_898 .
C20 N1 C11 118.6(6) . .
C20 N1 Mo1 118.7(5) . .
C11 N1 Mo1 122.6(5) . .
C20 N2 C21 118.9(6) . .
C20 N2 Mo2 117.9(5) . .
C21 N2 Mo2 122.2(4) . .
C30 N3 C31 118.7(7) . .
C30 N3 C31B 122(2) . .
C31 N3 C31B 7(3) . .
C30 N3 Mo1 118.6(5) . .
C31 N3 Mo1 122.1(5) . .
C31B N3 Mo1 118(2) . .
C30 N4 C41 118.9(6) . .
C30 N4 Mo2 119.4(5) . .
C41 N4 Mo2 121.6(4) . .
C3A O01 C3B 3(2) . .
C3A O01 Mo2 112.8(13) . 2_898
C3B O01 Mo2 110.6(12) . 2_898
C3A O01 Mo1 115.6(13) . .
C3B O01 Mo1 114.2(12) . .
Mo2 O01 Mo1 101.20(19) 2_898 .
C14 O1 C17 117.3(7) . .
C2A O02 C2B 9(2) . .
C2A O02 Mo1 109.2(13) . 2_898
C2B O02 Mo1 117.5(13) . 2_898
C2A O02 Mo2 116.2(13) . .
C2B O02 Mo2 115.2(13) . .
Mo1 O02 Mo2 98.6(2) 2_898 .
C24 O2 C27 117.8(7) . .
C44 O4 C47 117.5(6) . .
C2A C1A C6A 120.0 . .
C3A C2A C1A 120.00(8) . .
C3A C2A O02 125.8(16) . .
C1A C2A O02 113.4(15) . .
C2A C3A C4A 120.00(7) . .
C2A C3A O01 120.8(17) . .
C4A C3A O01 119.1(17) . .
C3A C4A C5A 120.0 . .
C6A C5A C4A 120.00(6) . .
C6A C5A C10A 120.00(7) . .
C4A C5A C10A 120.0 . .
C5A C6A C7A 120.00(6) . .
C5A C6A C1A 120.00(7) . .
C7A C6A C1A 120.0 . .
C8A C7A C6A 120.0 . .
C9A C8A C7A 120.0 . .
C10A C9A C8A 120.00(6) . .
C9A C10A C5A 120.0 . .
C2B C1B C6B 120.0 . .
C3B C2B C1B 120.00(7) . .
C3B C2B O02 117.9(16) . .
C1B C2B O02 121.7(16) . .
C4B C3B C2B 120.00(6) . .
C4B C3B O01 114.6(16) . .
C2B C3B O01 125.3(16) . .
C3B C4B C5B 120.0 . .
C6B C5B C4B 120.0 . .
C6B C5B C10B 120.00(7) . .
C4B C5B C10B 120.0 . .
C5B C6B C7B 120.0 . .
C5B C6B C1B 120.00(7) . .
C7B C6B C1B 120.0 . .
C8B C7B C6B 120.0 . .
C7B C8B C9B 120.0 . .
C10B C9B C8B 120.0 . .
C9B C10B C5B 120.0 . .
Cl1 C1S Cl2 112(2) . .
Cl2 Cl2 C1S 125(5) 2_888 .
C16 C11 C12 118.8(7) . .
C16 C11 N1 123.1(7) . .
C12 C11 N1 118.0(7) . .
C11 C12 C13 120.4(8) . .
C14 C13 C12 119.9(8) . .
O1 C14 C15 125.3(7) . .
O1 C14 C13 114.5(7) . .
C15 C14 C13 120.2(7) . .
C14 C15 C16 119.6(8) . .
C11 C16 C15 121.1(7) . .
N2 C20 N1 118.8(7) . .
C22 C21 C26 120.0 . .
C22 C21 N2 119.0(4) . .
C26 C21 N2 121.0(4) . .
C23 C22 C21 120.0 . .
C22 C23 C24 120.0 . .
O2 C24 C25 124.5(4) . .
O2 C24 C23 115.5(4) . .
C25 C24 C23 120.0 . .
C24 C25 C26 120.0 . .
C25 C26 C21 120.0 . .
N4 C30 N3 117.7(8) . .
C32 C31 C36 120.0 . .
C32 C31 N3 121.7(6) . .
C36 C31 N3 118.3(6) . .
C31 C32 C33 120.0 . .
C34 C33 C32 120.0 . .
O3 C34 C33 124.2(7) . .
O3 C34 C35 115.8(7) . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C35 C36 C31 120.0 . .
C34 O3 C37 118.7(9) . .
C32B C31B C36B 120.00(8) . .
C32B C31B N3 120(3) . .
C36B C31B N3 120(3) . .
C31B C32B C33B 120.0 . .
C34B C33B C32B 120.00(10) . .
C35B C34B C33B 120.0 . .
C35B C34B O3B 113(4) . .
C33B C34B O3B 127(4) . .
C34B C35B C36B 120.0 . .
C35B C36B C31B 120.00(12) . .
C34B O3B C37B 111(5) . .
C42 C41 C46 120.0 . .
C42 C41 N4 117.8(4) . .
C46 C41 N4 122.2(4) . .
C41 C42 C43 120.0 . .
C44 C43 C42 120.0 . .
O4 C44 C45 125.2(4) . .
O4 C44 C43 114.7(4) . .
C45 C44 C43 120.0 . .
C44 C45 C46 120.0 . .
C45 C46 C41 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 2.098(6) .
Mo1 N3 2.111(7) .
Mo1 Mo2 2.1132(12) .
Mo1 O01 2.129(5) .
Mo1 O02 2.170(5) 2_898
Mo2 N4 2.101(7) .
Mo2 N2 2.123(6) .
Mo2 O01 2.128(5) 2_898
Mo2 O02 2.171(5) .
N1 C20 1.332(10) .
N1 C11 1.421(9) .
N2 C20 1.317(9) .
N2 C21 1.427(7) .
N3 C30 1.330(10) .
N3 C31 1.417(8) .
N3 C31B 1.49(4) .
N4 C30 1.321(10) .
N4 C41 1.431(7) .
O01 C3A 1.40(2) .
O01 C3B 1.52(2) .
O01 Mo2 2.128(5) 2_898
O1 C14 1.364(9) .
O1 C17 1.415(11) .
O02 C2A 1.49(2) .
O02 C2B 1.49(2) .
O02 Mo1 2.170(5) 2_898
O2 C24 1.370(6) .
O2 C27 1.391(13) .
O4 C44 1.382(6) .
O4 C47 1.430(11) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C5A C6A 1.3900 .
C5A C10A 1.3900 .
C6A C7A 1.3900 .
C7A C8A 1.3900 .
C8A C9A 1.3900 .
C9A C10A 1.3900 .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C2B C3B 1.3900 .
C3B C4B 1.3900 .
C4B C5B 1.3900 .
C5B C6B 1.3900 .
C5B C10B 1.3900 .
C6B C7B 1.3900 .
C7B C8B 1.3900 .
C8B C9B 1.3900 .
C9B C10B 1.3900 .
Cl1 C1S 1.76(2) .
C1S Cl2 1.778(19) .
Cl2 Cl2 1.05(5) 2_888
C11 C16 1.368(11) .
C11 C12 1.387(11) .
C12 C13 1.392(11) .
C13 C14 1.379(12) .
C14 C15 1.365(11) .
C15 C16 1.403(11) .
C21 C22 1.3900 .
C21 C26 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
C24 C25 1.3900 .
C25 C26 1.3900 .
C31 C32 1.3900 .
C31 C36 1.3900 .
C32 C33 1.3900 .
C33 C34 1.3900 .
C34 O3 1.372(10) .
C34 C35 1.3900 .
C35 C36 1.3900 .
O3 C37 1.395(16) .
C31B C32B 1.3900(14) .
C31B C36B 1.3900 .
C32B C33B 1.3900 .
C33B C34B 1.3900 .
C34B C35B 1.3900(19) .
C34B O3B 1.40(6) .
C35B C36B 1.3900(13) .
O3B C37B 1.49(10) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
