#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:34:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179117 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/79/4307954.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_4307954
loop_
_publ_author_name
'F. Albert Cotton'
'Zhong Li'
'Carlos A. Murillo'
'Xiaoping Wang'
'Rongmin Yu'
'Qinliang Zhao'
_publ_section_title
;
Crystal-to-Crystal Oxidative Deprotonation of a Di(μ-hydroxo) to a
Di(μ-oxo) Dimer of Dimolybdenum Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3245
_journal_page_last               3250
_journal_paper_doi               10.1021/ic062443v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         C90H91Mo4N12O14,BF4
_chemical_formula_sum            'C90 H91 B F4 Mo4 N12 O14'
_chemical_formula_weight         2035.32
_chemical_name_common            '[Mo2(DAniF)3]2(OH)(O),BF4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.503(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.683(3)
_cell_length_b                   14.1381(18)
_cell_length_c                   26.693(3)
_cell_measurement_reflns_used    9152
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.790
_cell_measurement_theta_min      2.531
_cell_volume                     8780.6(18)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scan
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28603
_diffrn_reflns_theta_full        27.83
_diffrn_reflns_theta_max         27.83
_diffrn_reflns_theta_min         1.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9217
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4144
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         10191
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0432
_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)+(0.0540P)²+19.5515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                7415
_reflns_number_total             10191
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062443vsi20070207_040322_10.cif
_cod_data_source_block           xl3
_cod_original_cell_volume        8780.6(19)
_cod_database_code               4307954
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo -0.018828(12) 0.71308(2) -0.187715(11) 0.02310(8) Uani 1 1 d . . .
Mo2 Mo -0.033965(12) 0.86292(2) -0.192896(11) 0.02318(9) Uani 1 1 d . . .
N1 N -0.10735(12) 0.6844(2) -0.23372(11) 0.0260(6) Uani 1 1 d . . .
N2 N -0.11660(12) 0.8434(2) -0.25296(11) 0.0272(6) Uani 1 1 d . . .
N3 N -0.05203(12) 0.6980(2) -0.12274(12) 0.0287(7) Uani 1 1 d . . .
N4 N -0.07578(12) 0.8553(2) -0.13575(11) 0.0291(7) Uani 1 1 d . . .
N5 N 0.06592(12) 0.7304(2) -0.13202(11) 0.0276(6) Uani 1 1 d . . .
N6 N 0.04524(12) 0.8893(2) -0.13021(11) 0.0277(6) Uani 1 1 d . . .
O1 O 0.0000 0.9087(2) -0.2500 0.0243(7) Uani 1 2 d S . .
H01 H 0.0000 0.9752 -0.2500 0.029 Uiso 1 2 calc SR . .
O01 O -0.19994(16) 0.3263(2) -0.22781(15) 0.0711(11) Uani 1 1 d . . .
O2 O 0.0000 0.6830(2) -0.2500 0.0259(7) Uani 1 2 d S . .
O02 O -0.23884(15) 1.1296(2) -0.38852(13) 0.0622(9) Uani 1 1 d . . .
O3 O -0.07636(14) 0.3414(2) -0.04238(13) 0.0547(8) Uani 1 1 d . . .
O4 O -0.22232(13) 1.1373(2) -0.10889(13) 0.0528(8) Uani 1 1 d . . .
O5 O 0.21635(11) 0.42518(19) -0.06362(11) 0.0404(6) Uani 1 1 d . . .
O6 O 0.10717(14) 1.2220(2) -0.01190(12) 0.0494(8) Uani 1 1 d . . .
C10 C -0.13872(15) 0.7569(3) -0.25893(14) 0.0297(8) Uani 1 1 d . . .
H10A H -0.1768 0.7470 -0.2811 0.036 Uiso 1 1 calc R . .
C11 C -0.13238(9) 0.59368(13) -0.23378(10) 0.0301(8) Uani 1 1 d G . .
C12 C -0.18959(9) 0.58151(15) -0.23789(10) 0.0360(9) Uani 1 1 d G . .
H12A H -0.2139 0.6343 -0.2423 0.043 Uiso 1 1 calc R . .
C13 C -0.21087(8) 0.49124(19) -0.23544(11) 0.0457(10) Uani 1 1 d G . .
H13A H -0.2496 0.4830 -0.2382 0.055 Uiso 1 1 calc R . .
C14 C -0.17495(11) 0.41314(14) -0.22888(11) 0.0471(11) Uani 1 1 d G . .
C15 C -0.11775(11) 0.42532(14) -0.22477(11) 0.0437(10) Uani 1 1 d G . .
H15A H -0.0935 0.3725 -0.2203 0.052 Uiso 1 1 calc R . .
C16 C -0.09646(8) 0.51559(17) -0.22722(11) 0.0344(8) Uani 1 1 d G . .
H16A H -0.0578 0.5238 -0.2244 0.041 Uiso 1 1 calc R . .
C17 C -0.1635(3) 0.2564(4) -0.1985(2) 0.0817(19) Uani 1 1 d . . .
H17A H -0.1850 0.1983 -0.2003 0.123 Uiso 1 1 calc R . .
H17B H -0.1472 0.2765 -0.1618 0.123 Uiso 1 1 calc R . .
H17C H -0.1329 0.2454 -0.2130 0.123 Uiso 1 1 calc R . .
C21 C -0.14781(10) 0.91666(15) -0.28799(8) 0.0299(8) Uani 1 1 d G . .
C22 C -0.18627(11) 0.89636(14) -0.33824(9) 0.0372(9) Uani 1 1 d G . .
H22A H -0.1924 0.8333 -0.3500 0.045 Uiso 1 1 calc R . .
C23 C -0.21562(10) 0.96925(19) -0.37110(8) 0.0439(10) Uani 1 1 d G . .
H23A H -0.2416 0.9555 -0.4051 0.053 Uiso 1 1 calc R . .
C24 C -0.20652(11) 1.06244(16) -0.35372(10) 0.0457(11) Uani 1 1 d G . .
C25 C -0.16806(12) 1.08274(13) -0.30348(10) 0.0454(10) Uani 1 1 d G . .
H25A H -0.1619 1.1458 -0.2917 0.054 Uiso 1 1 calc R . .
C26 C -0.13871(10) 1.00985(17) -0.27061(8) 0.0399(9) Uani 1 1 d G . .
H26A H -0.1127 1.0236 -0.2366 0.048 Uiso 1 1 calc R . .
C27 C -0.2293(3) 1.2255(4) -0.3726(3) 0.083(2) Uani 1 1 d . . .
H27A H -0.2545 1.2656 -0.4001 0.125 Uiso 1 1 calc R . .
H27B H -0.1896 1.2420 -0.3671 0.125 Uiso 1 1 calc R . .
H27C H -0.2374 1.2345 -0.3398 0.125 Uiso 1 1 calc R . .
C30 C -0.07829(16) 0.7731(3) -0.11269(14) 0.0315(8) Uani 1 1 d . . .
H30A H -0.0990 0.7684 -0.0890 0.038 Uiso 1 1 calc R . .
C31 C -0.05864(10) 0.60804(13) -0.10090(10) 0.0296(8) Uani 1 1 d G . .
C32 C -0.11074(8) 0.57830(16) -0.09698(11) 0.0376(9) Uani 1 1 d G . .
H32A H -0.1429 0.6186 -0.1078 0.045 Uiso 1 1 calc R . .
C33 C -0.11537(8) 0.48896(18) -0.07705(11) 0.0445(10) Uani 1 1 d G . .
H33A H -0.1506 0.4688 -0.0744 0.053 Uiso 1 1 calc R . .
C34 C -0.06789(11) 0.42935(14) -0.06105(11) 0.0390(9) Uani 1 1 d G . .
C35 C -0.01578(9) 0.45909(16) -0.06497(12) 0.0456(11) Uani 1 1 d G . .
H35A H 0.0163 0.4188 -0.0542 0.055 Uiso 1 1 calc R . .
C36 C -0.01115(8) 0.54843(17) -0.08490(11) 0.0407(10) Uani 1 1 d G . .
H36A H 0.0241 0.5685 -0.0876 0.049 Uiso 1 1 calc R . .
C37 C -0.0283(2) 0.2801(3) -0.0254(2) 0.0625(14) Uani 1 1 d . . .
H37A H -0.0397 0.2206 -0.0136 0.094 Uiso 1 1 calc R . .
H37B H 0.0018 0.3091 0.0038 0.094 Uiso 1 1 calc R . .
H37C H -0.0142 0.2684 -0.0546 0.094 Uiso 1 1 calc R . .
C41 C -0.11204(9) 0.93078(14) -0.12989(10) 0.0286(8) Uani 1 1 d G . .
C42 C -0.17060(9) 0.91424(14) -0.14255(10) 0.0382(9) Uani 1 1 d G . .
H42A H -0.1861 0.8551 -0.1560 0.046 Uiso 1 1 calc R . .
C43 C -0.20625(7) 0.98522(18) -0.13533(11) 0.0408(10) Uani 1 1 d G . .
H43A H -0.2459 0.9740 -0.1439 0.049 Uiso 1 1 calc R . .
C44 C -0.18335(9) 1.07274(15) -0.11544(11) 0.0379(9) Uani 1 1 d G . .
C45 C -0.12479(10) 1.08928(13) -0.10278(10) 0.0385(9) Uani 1 1 d G . .
H45A H -0.1093 1.1485 -0.0893 0.046 Uiso 1 1 calc R . .
C46 C -0.08913(7) 1.01831(16) -0.11000(10) 0.0349(9) Uani 1 1 d G . .
H46A H -0.0495 1.0295 -0.1014 0.042 Uiso 1 1 calc R . .
C47 C -0.2007(2) 1.2101(4) -0.0716(2) 0.0687(16) Uani 1 1 d . . .
H47A H -0.2321 1.2505 -0.0706 0.103 Uiso 1 1 calc R . .
H47B H -0.1730 1.2472 -0.0818 0.103 Uiso 1 1 calc R . .
H47C H -0.1821 1.1828 -0.0367 0.103 Uiso 1 1 calc R . .
C50 C 0.07985(15) 0.8159(3) -0.11229(14) 0.0289(8) Uani 1 1 d . . .
H50A H 0.1151 0.8252 -0.0849 0.035 Uiso 1 1 calc R . .
C51 C 0.10523(9) 0.65368(14) -0.11139(8) 0.0291(8) Uani 1 1 d G . .
C52 C 0.14162(10) 0.64988(15) -0.05890(8) 0.0354(9) Uani 1 1 d G . .
H52A H 0.1411 0.6988 -0.0352 0.042 Uiso 1 1 calc R . .
C53 C 0.17884(10) 0.57381(17) -0.04145(7) 0.0387(9) Uani 1 1 d G . .
H53A H 0.2034 0.5712 -0.0060 0.046 Uiso 1 1 calc R . .
C54 C 0.17968(9) 0.50153(14) -0.07649(9) 0.0320(8) Uani 1 1 d G . .
C55 C 0.14330(10) 0.50533(14) -0.12898(8) 0.0353(9) Uani 1 1 d G . .
H55A H 0.1439 0.4565 -0.1527 0.042 Uiso 1 1 calc R . .
C56 C 0.10607(9) 0.58140(17) -0.14643(7) 0.0315(8) Uani 1 1 d G . .
H56A H 0.0815 0.5840 -0.1819 0.038 Uiso 1 1 calc R . .
C57 C 0.2611(2) 0.4262(4) -0.0143(2) 0.0638(14) Uani 1 1 d . . .
H57A H 0.2835 0.3687 -0.0104 0.096 Uiso 1 1 calc R . .
H57B H 0.2449 0.4302 0.0142 0.096 Uiso 1 1 calc R . .
H57C H 0.2856 0.4805 -0.0127 0.096 Uiso 1 1 calc R . .
C61 C 0.06120(11) 0.97616(13) -0.10080(8) 0.0268(7) Uani 1 1 d G . .
C62 C 0.06649(12) 1.05922(17) -0.12665(7) 0.0398(9) Uani 1 1 d G . .
H62A H 0.0599 1.0587 -0.1634 0.048 Uiso 1 1 calc R . .
C63 C 0.08145(12) 1.14302(13) -0.09813(9) 0.0425(10) Uani 1 1 d G . .
H63A H 0.0850 1.1992 -0.1156 0.051 Uiso 1 1 calc R . .
C64 C 0.09113(12) 1.14377(14) -0.04376(9) 0.0359(9) Uani 1 1 d G . .
C65 C 0.08584(12) 1.06072(17) -0.01791(7) 0.0434(10) Uani 1 1 d G . .
H65A H 0.0924 1.0612 0.0189 0.052 Uiso 1 1 calc R . .
C66 C 0.07088(12) 0.97692(14) -0.04643(8) 0.0397(9) Uani 1 1 d G . .
H66A H 0.0673 0.9208 -0.0289 0.048 Uiso 1 1 calc R . .
C67 C 0.1247(3) 1.3025(3) -0.0339(2) 0.0679(16) Uani 1 1 d . . .
H67A H 0.1347 1.3530 -0.0078 0.102 Uiso 1 1 calc R . .
H67B H 0.0936 1.3231 -0.0651 0.102 Uiso 1 1 calc R . .
H67C H 0.1580 1.2867 -0.0439 0.102 Uiso 1 1 calc R . .
B1 B 0.0000 -0.2011(5) 0.2500 0.098(4) Uiso 1 2 d SD . .
F3 F 0.0289(4) -0.2148(7) 0.2127(4) 0.144(4) Uiso 0.50 1 d PD . 1
F4 F 0.0310(5) -0.2548(7) 0.2913(4) 0.133(4) Uiso 0.50 1 d PD . 1
F2 F 0.0535(2) -0.2358(5) 0.2804(3) 0.0712(18) Uiso 0.50 1 d PD . 2
F1 F 0.0107(2) -0.1057(3) 0.2465(3) 0.0537(14) Uiso 0.50 1 d PD . 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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mo1 N5 99.46(8) . . y
O2 Mo1 Mo2 104.48(10) . . y
N5 Mo1 Mo2 92.33(8) . . y
O2 Mo1 N1 87.56(8) . . y
N5 Mo1 N1 170.85(11) . . y
Mo2 Mo1 N1 91.58(8) . . y
O2 Mo1 N3 160.11(13) . . y
N5 Mo1 N3 89.90(11) . . y
Mo2 Mo1 N3 92.54(8) . . y
N1 Mo1 N3 81.66(11) . . y
O1 Mo2 N4 164.27(12) . . y
O1 Mo2 N6 91.85(8) . . y
N4 Mo2 N6 89.05(11) . . y
O1 Mo2 Mo1 104.55(9) . . y
N4 Mo2 Mo1 91.12(8) . . y
N6 Mo2 Mo1 91.60(8) . . y
O1 Mo2 N2 90.44(8) . . y
N4 Mo2 N2 87.78(11) . . y
N6 Mo2 N2 175.73(11) . . y
Mo1 Mo2 N2 91.31(8) . . y
C10 N1 C11 121.1(3) . . ?
C10 N1 Mo1 116.9(2) . . ?
C11 N1 Mo1 121.80(19) . . ?
C10 N2 C21 118.5(3) . . ?
C10 N2 Mo2 117.2(2) . . ?
C21 N2 Mo2 124.2(2) . . ?
C30 N3 C31 120.2(3) . . ?
C30 N3 Mo1 115.4(2) . . ?
C31 N3 Mo1 122.6(2) . . ?
C30 N4 C41 118.3(3) . . ?
C30 N4 Mo2 119.3(2) . . ?
C41 N4 Mo2 120.9(2) . . ?
C50 N5 C51 119.1(3) . . ?
C50 N5 Mo1 116.6(2) . . ?
C51 N5 Mo1 124.0(2) . . ?
C50 N6 C61 116.4(3) . . ?
C50 N6 Mo2 117.1(2) . . ?
C61 N6 Mo2 126.0(2) . . ?
Mo2 O1 Mo2 143.59(17) . 2_554 y
C14 O01 C17 115.8(4) . . ?
Mo1 O2 Mo1 154.4(2) . 2_554 y
C24 O02 C27 117.1(4) . . ?
C34 O3 C37 117.1(3) . . ?
C44 O4 C47 117.2(3) . . ?
C54 O5 C57 118.0(3) . . ?
C64 O6 C67 117.2(3) . . ?
N1 C10 N2 120.3(3) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 122.75(19) . . ?
C16 C11 N1 117.20(19) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
O01 C14 C15 123.9(2) . . ?
O01 C14 C13 116.1(2) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 N2 121.67(19) . . ?
C26 C21 N2 118.33(19) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
O02 C24 C23 115.8(2) . . ?
O02 C24 C25 124.2(2) . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
N3 C30 N4 120.6(3) . . ?
C32 C31 C36 120.0 . . ?
C32 C31 N3 122.25(19) . . ?
C36 C31 N3 117.72(19) . . ?
C33 C32 C31 120.0 . . ?
C32 C33 C34 120.0 . . ?
O3 C34 C33 116.3(2) . . ?
O3 C34 C35 123.7(2) . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C31 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 N4 118.95(19) . . ?
C46 C41 N4 121.00(19) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
O4 C44 C43 115.2(2) . . ?
O4 C44 C45 124.8(2) . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
N5 C50 N6 121.5(3) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 N5 122.81(18) . . ?
C56 C51 N5 117.19(18) . . ?
C51 C52 C53 120.0 . . ?
C54 C53 C52 120.0 . . ?
O5 C54 C53 124.38(19) . . ?
O5 C54 C55 115.57(19) . . ?
C53 C54 C55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 N6 120.24(19) . . ?
C66 C61 N6 119.76(19) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
O6 C64 C63 124.6(2) . . ?
O6 C64 C65 115.4(2) . . ?
C63 C64 C65 120.0 . . ?
C64 C65 C66 120.0 . . ?
C65 C66 C61 120.0 . . ?
F4 B1 F4 111.4(11) 2 . ?
F4 B1 F1 122.4(6) 2 2 ?
F4 B1 F1 124.3(6) . 2 ?
F4 B1 F1 124.3(6) 2 . ?
F4 B1 F1 122.4(6) . . ?
F4 B1 F2 32.1(5) 2 2 ?
F4 B1 F2 116.7(7) . 2 ?
F1 B1 F2 102.6(5) 2 2 ?
F1 B1 F2 118.0(5) . 2 ?
F4 B1 F2 116.7(7) 2 . ?
F1 B1 F2 118.0(5) 2 . ?
F1 B1 F2 102.6(5) . . ?
F2 B1 F2 138.7(8) 2 . ?
F4 B1 F3 68.2(6) 2 . ?
F4 B1 F3 102.5(7) . . ?
F1 B1 F3 109.3(6) 2 . ?
F1 B1 F3 86.2(5) . . ?
F2 B1 F3 98.3(5) 2 . ?
F2 B1 F3 76.1(5) . . ?
F4 B1 F3 102.5(7) 2 2 ?
F4 B1 F3 68.2(6) . 2 ?
F1 B1 F3 86.2(5) 2 2 ?
F1 B1 F3 109.3(6) . 2 ?
F2 B1 F3 76.1(5) 2 2 ?
F2 B1 F3 98.3(5) . 2 ?
F3 B1 F3 164.4(10) . 2 ?
B1 F3 F4 53.7(4) . 2 ?
B1 F4 F3 58.1(4) . 2 ?
F1 F1 B1 77.2(2) 2 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O2 1.9174(8) . y
Mo1 N5 2.138(3) . y
Mo1 Mo2 2.1475(5) . y
Mo1 N1 2.158(3) . y
Mo1 N3 2.162(3) . y
Mo2 O1 2.0734(11) . y
Mo2 N4 2.111(3) . y
Mo2 N6 2.140(3) . y
Mo2 N2 2.150(3) . y
N1 C10 1.325(5) . ?
N1 C11 1.423(3) . ?
N2 C10 1.327(5) . ?
N2 C21 1.435(3) . ?
N3 C30 1.317(5) . ?
N3 C31 1.431(3) . ?
N4 C30 1.326(4) . ?
N4 C41 1.435(3) . ?
N5 C50 1.318(5) . ?
N5 C51 1.437(3) . ?
N6 C50 1.328(5) . ?
N6 C61 1.439(3) . ?
O1 Mo2 2.0735(11) 2_554 ?
O01 C14 1.379(3) . ?
O01 C17 1.389(7) . ?
O2 Mo1 1.9174(8) 2_554 ?
O02 C24 1.381(3) . ?
O02 C27 1.417(6) . ?
O3 C34 1.381(3) . ?
O3 C37 1.416(6) . ?
O4 C44 1.379(3) . ?
O4 C47 1.407(6) . ?
O5 C54 1.377(3) . ?
O5 C57 1.408(5) . ?
O6 C64 1.371(3) . ?
O6 C67 1.413(5) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
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 C35 1.3900 . ?
C35 C36 1.3900 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
B1 F4 1.346(7) 2 ?
B1 F4 1.346(7) . ?
B1 F1 1.384(6) 2 ?
B1 F1 1.384(6) . ?
B1 F2 1.388(5) 2 ?
B1 F2 1.388(5) . ?
B1 F3 1.418(7) . ?
B1 F3 1.418(7) 2 ?
F3 F4 1.552(13) 2 ?
F4 F3 1.552(13) 2 ?
F1 F1 0.614(10) 2 ?
