#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/77/4317730.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_4317730
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Elizabeth A. Hillard'
'Carlos A. Murillo'
_publ_section_title
;
 Filling a Void: Isolation and Characterization of Tetracarboxylato
 Dimolybdenum Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1639
_journal_page_last               1644
_journal_paper_doi               10.1021/ic011079r
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        synthesized
_chemical_formula_analytical     'not measured'
_chemical_formula_structural     'Mo2 (O2C16H23)4BF4, 2CH2Cl2'
_chemical_formula_sum            'C66 H96 B Cl4 F4 Mo2 O8'
_chemical_formula_weight         1437.92
_chemical_melting_point          ?
_chemical_name_systematic
;
tetrakis(m^2-2,4,6-triisopropylbenzoato-O, O') molybdenum (II,III)
tetrafluoroborate, dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.210(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2621(7)
_cell_length_b                   18.7552(13)
_cell_length_c                   20.5100(15)
_cell_measurement_reflns_used    5034
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.4875
_cell_measurement_theta_min      2.277
_cell_volume                     3526.3(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL V.5 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Bruker SMART area detector'
_diffrn_measurement_method       '/w 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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17073
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.95983
_exptl_absorpt_correction_T_min  0.75020
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.109
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.927
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      0.942
_refine_ls_restrained_S_obs      1.024
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_obs          0.0500
_refine_ls_shift/esd_max         -2.253
_refine_ls_shift/esd_mean        0.080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0774P)²+8.3976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1438
_refine_ls_wR_factor_obs         0.1248
_reflns_number_observed          3622
_reflns_number_total             5538
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic011079r_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+8.3976P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+8.3976P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4317730
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.11561(5) -0.00066(2) -0.00058(2) 0.01568(15) Uani 1 d . .
O1 O -0.1247(4) -0.1097(2) -0.0012(2) 0.0203(8) Uani 1 d . .
O2 O 0.1567(4) -0.0051(2) 0.10115(15) 0.0201(7) Uani 1 d . .
O3 O 0.1159(4) -0.1107(2) 0.0013(2) 0.0210(8) Uani 1 d . .
O4 O -0.0836(4) -0.0078(2) 0.1020(2) 0.0205(8) Uani 1 d . .
C1 C -0.0028(7) -0.1434(3) 0.0071(2) 0.0185(11) Uani 1 d . .
C2 C 0.0025(4) -0.21975(12) 0.0259(2) 0.0195(12) Uani 1 d G .
C3 C -0.0700(4) -0.24280(14) 0.0768(2) 0.0205(12) Uani 1 d G .
C4 C -0.0500(4) -0.3120(2) 0.10061(14) 0.0258(13) Uani 1 d G .
H4A H -0.0985(6) -0.3275(2) 0.1347(2) 0.031 Uiso 1 calc R .
C5 C 0.0425(4) -0.35821(12) 0.0734(2) 0.0291(14) Uani 1 d G .
C6 C 0.1149(4) -0.33516(15) 0.0224(2) 0.0269(13) Uani 1 d G .
H6A H 0.1768(5) -0.3661(2) 0.0042(2) 0.032 Uiso 1 calc R .
C7 C 0.0950(4) -0.2659(2) -0.00138(15) 0.0231(12) Uani 1 d G .
C8 C -0.1810(6) -0.1965(3) 0.1082(2) 0.0238(12) Uani 1 d . .
H8A H -0.1609(6) -0.1466(3) 0.0988(2) 0.029 Uiso 1 calc R .
C9 C -0.1710(7) -0.2040(3) 0.1827(3) 0.0316(14) Uani 1 d . .
H9A H -0.0735(7) -0.1933(3) 0.2029(3) 0.047 Uiso 1 calc R .
H9B H -0.1952(7) -0.2520(3) 0.1934(3) 0.047 Uiso 1 calc R .
H9C H -0.2381(7) -0.1715(3) 0.1986(3) 0.047 Uiso 1 calc R .
C10 C -0.3352(7) -0.2133(4) 0.0741(3) 0.051(2) Uani 1 d . .
H10A H -0.3389(7) -0.2082(4) 0.0274(3) 0.076 Uiso 1 calc R .
H10B H -0.4031(7) -0.1809(4) 0.0895(3) 0.076 Uiso 1 calc R .
H10C H -0.3603(7) -0.2613(4) 0.0842(3) 0.076 Uiso 1 calc R .
C11 C 0.0725(8) -0.4334(3) 0.1023(3) 0.039(2) Uani 1 d . .
H11A H 0.1435(8) -0.4565(3) 0.0781(3) 0.047 Uiso 1 calc R .
C12 C 0.1360(10) -0.4311(4) 0.1734(4) 0.064(2) Uani 1 d . .
H12A H 0.1532(10) -0.4788(4) 0.1896(4) 0.095 Uiso 1 calc R .
H12B H 0.0692(10) -0.4076(4) 0.1980(4) 0.095 Uiso 1 calc R .
H12C H 0.2265(10) -0.4053(4) 0.1783(4) 0.095 Uiso 1 calc R .
C13 C -0.0682(9) -0.4782(3) 0.0922(4) 0.059(2) Uani 1 d . .
H13A H -0.1073(9) -0.4790(3) 0.0463(4) 0.088 Uiso 1 calc R .
H13B H -0.1384(9) -0.4575(3) 0.1168(4) 0.088 Uiso 1 calc R .
H13C H -0.0467(9) -0.5260(3) 0.1073(4) 0.088 Uiso 1 calc R .
C14 C 0.1788(7) -0.2447(3) -0.0583(3) 0.0269(13) Uani 1 d . .
H14A H 0.1379(7) -0.1995(3) -0.0763(3) 0.032 Uiso 1 calc R .
C15 C 0.3395(7) -0.2317(3) -0.0321(3) 0.041(2) Uani 1 d . .
H15A H 0.3471(7) -0.1974(3) 0.0029(3) 0.061 Uiso 1 calc R .
H15B H 0.3884(7) -0.2139(3) -0.0670(3) 0.061 Uiso 1 calc R .
H15C H 0.3839(7) -0.2757(3) -0.0158(3) 0.061 Uiso 1 calc R .
C16 C 0.1608(8) -0.2994(3) -0.1146(3) 0.043(2) Uani 1 d . .
H16A H 0.0589(8) -0.3064(3) -0.1299(3) 0.065 Uiso 1 calc R .
H16B H 0.2038(8) -0.3439(3) -0.0989(3) 0.065 Uiso 1 calc R .
H16C H 0.2084(8) -0.2822(3) -0.1501(3) 0.065 Uiso 1 calc R .
C17 C 0.0464(6) -0.0141(2) 0.1324(2) 0.0200(12) Uiso 1 d . .
C18 C 0.0703(4) -0.0363(2) 0.20216(11) 0.0186(11) Uani 1 d G .
C19 C 0.1659(4) -0.0916(2) 0.22282(13) 0.0223(12) Uani 1 d G .
C20 C 0.1762(4) -0.1172(2) 0.28693(15) 0.0257(13) Uani 1 d G .
H20A H 0.2401(5) -0.1542(2) 0.3007(2) 0.031 Uiso 1 calc R .
C12 C 0.0908(4) -0.0874(2) 0.33039(11) 0.0286(13) Uani 1 d G .
C22 C -0.0048(4) -0.0321(2) 0.30974(14) 0.0291(14) Uani 1 d G .
H22A H -0.0619(5) -0.0122(3) 0.3388(2) 0.035 Uiso 1 calc R .
C23 C -0.0151(4) -0.0066(2) 0.24562(15) 0.0248(12) Uani 1 d G .
C24 C 0.2691(6) -0.1260(3) 0.1789(3) 0.0266(13) Uani 1 d . .
H24A H 0.2275(6) -0.1179(3) 0.1328(3) 0.032 Uiso 1 calc R .
C25 C 0.2891(8) -0.2065(3) 0.1889(3) 0.039(2) Uani 1 d . .
H25A H 0.1957(8) -0.2296(3) 0.1815(3) 0.059 Uiso 1 calc R .
H25B H 0.3346(8) -0.2157(3) 0.2332(3) 0.059 Uiso 1 calc R .
H25C H 0.3497(8) -0.2247(3) 0.1585(3) 0.059 Uiso 1 calc R .
C26 C 0.4184(7) -0.0896(3) 0.1909(3) 0.045(2) Uani 1 d . .
H26A H 0.4063(7) -0.0391(3) 0.1847(3) 0.067 Uiso 1 calc R .
H26B H 0.4788(7) -0.1078(3) 0.1604(3) 0.067 Uiso 1 calc R .
H26C H 0.4638(7) -0.0990(3) 0.2351(3) 0.067 Uiso 1 calc R .
C27 C 0.0974(8) -0.1197(3) 0.3999(3) 0.039(2) Uani 1 d . .
H27A H 0.0383(8) -0.1632(3) 0.3954(3) 0.047 Uiso 1 calc R .
C28 C 0.2507(9) -0.1414(4) 0.4290(3) 0.063(2) Uani 1 d . .
H28A H 0.2910(9) -0.1718(4) 0.3986(3) 0.094 Uiso 1 calc R .
H28B H 0.2479(9) -0.1665(4) 0.4696(3) 0.094 Uiso 1 calc R .
H28C H 0.3103(9) -0.0995(4) 0.4373(3) 0.094 Uiso 1 calc R .
C29 C 0.0343(10) -0.0719(4) 0.4479(3) 0.063(2) Uani 1 d . .
H29A H -0.0629(10) -0.0582(4) 0.4296(3) 0.094 Uiso 1 calc R .
H29B H 0.0939(10) -0.0301(4) 0.4561(3) 0.094 Uiso 1 calc R .
H29C H 0.0317(10) -0.0970(4) 0.4885(3) 0.094 Uiso 1 calc R .
C30 C -0.1244(7) 0.0548(3) 0.2273(3) 0.0309(14) Uani 1 d . .
H30A H -0.1039(7) 0.0748(3) 0.1855(3) 0.037 Uiso 1 calc R .
C31 C -0.1062(9) 0.1151(3) 0.2778(3) 0.054(2) Uani 1 d . .
H31A H -0.0071(9) 0.1315(3) 0.2837(3) 0.080 Uiso 1 calc R .
H31B H -0.1300(9) 0.0980(3) 0.3191(3) 0.080 Uiso 1 calc R .
H31C H -0.1702(9) 0.1537(3) 0.2625(3) 0.080 Uiso 1 calc R .
C32 C -0.2795(7) 0.0263(4) 0.2158(3) 0.051(2) Uani 1 d . .
H32A H -0.2862(7) -0.0114(4) 0.1839(3) 0.077 Uiso 1 calc R .
H32B H -0.3452(7) 0.0640(4) 0.1998(3) 0.077 Uiso 1 calc R .
H32C H -0.3050(7) 0.0083(4) 0.2565(3) 0.077 Uiso 1 calc R .
B1 B 0.5000 0.0000 0.0000 0.079(4) Uiso 1 d SD .
C100 C 0.1693(8) -0.3558(4) 0.3576(4) 0.055(2) Uani 1 d . .
H10D H 0.1655(8) -0.3494(4) 0.4042(4) 0.066 Uiso 1 calc R .
H10E H 0.1504(8) -0.4056(4) 0.3471(4) 0.066 Uiso 1 calc R .
Cl1 Cl 0.0340(2) -0.30354(9) 0.31248(8) 0.0496(5) Uani 1 d . .
Cl2 Cl 0.3436(2) -0.33356(10) 0.34086(9) 0.0538(5) Uani 1 d . .
F1 F 0.6380(7) -0.0099(7) 0.0246(6) 0.050(6) Uiso 0.250(12) d PDU -1
F2 F 0.4634(14) -0.0448(7) -0.0492(6) 0.139(11) Uiso 0.250(12) d PDU -1
F3 F 0.4815(16) 0.0660(4) -0.0218(8) 0.347(25) Uiso 0.250(12) d PDU -1
F4 F 0.4170(12) -0.0113(11) 0.0462(5) 0.197(17) Uiso 0.250(12) d PDU -1
F11 F 0.5134(14) -0.0536(6) 0.0421(6) 0.117(10) Uiso 0.250(12) d PDU -2
F12 F 0.4201(14) -0.0203(9) -0.0553(4) 0.389(30) Uiso 0.250(12) d PDU -2
F13 F 0.6303(8) 0.0196(7) -0.0122(7) 0.044(5) Uiso 0.250(12) d PDU -2
F14 F 0.4361(15) 0.0541(5) 0.0254(8) 0.226(18) Uiso 0.250(12) d PDU -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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O3 Mo1 O4 95.43(13) . 3 ?
O3 Mo1 O2 86.66(13) . . ?
O4 Mo1 O2 176.89(13) 3 . ?
O3 Mo1 O1 177.09(14) . 3 ?
O4 Mo1 O1 86.58(13) 3 3 ?
O2 Mo1 O1 91.25(13) . 3 ?
O3 Mo1 Mo1 90.57(11) . 3 ?
O4 Mo1 Mo1 90.59(10) 3 3 ?
O2 Mo1 Mo1 91.69(9) . 3 ?
O1 Mo1 Mo1 91.52(11) 3 3 ?
O3 Mo1 F13 81.3(3) . 3_655 ?
O4 Mo1 F13 96.9(3) 3 3_655 ?
O2 Mo1 F13 81.1(3) . 3_655 ?
O1 Mo1 F13 96.4(3) 3 3_655 ?
Mo1 Mo1 F13 169.4(3) 3 3_655 ?
O3 Mo1 F1 95.0(3) . 3_655 ?
O4 Mo1 F1 78.0(3) 3 3_655 ?
O2 Mo1 F1 99.6(3) . 3_655 ?
O1 Mo1 F1 83.4(3) 3 3_655 ?
Mo1 Mo1 F1 167.7(3) 3 3_655 ?
C1 O1 Mo1 117.2(3) . 3 ?
C17 O2 Mo1 117.5(3) . . ?
C1 O3 Mo1 118.8(3) . . ?
C17 O4 Mo1 119.2(3) . 3 ?
O3 C1 O1 120.2(4) . . ?
O3 C1 C2 119.4(5) . . ?
O1 C1 C2 120.4(4) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.6(3) . . ?
C7 C2 C1 119.9(3) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C8 116.1(3) . . ?
C2 C3 C8 123.8(3) . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C11 120.3(3) . . ?
C6 C5 C11 119.6(3) . . ?
C5 C6 C7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 C14 116.7(3) . . ?
C2 C7 C14 123.3(3) . . ?
C9 C8 C10 110.9(5) . . ?
C9 C8 C3 114.5(4) . . ?
C10 C8 C3 109.0(4) . . ?
C12 C11 C5 111.9(5) . . ?
C12 C11 C13 110.8(6) . . ?
C5 C11 C13 110.2(5) . . ?
C15 C14 C16 111.5(5) . . ?
C15 C14 C7 110.2(5) . . ?
C16 C14 C7 112.6(4) . . ?
O4 C17 O2 120.0(4) . . ?
O4 C17 C18 120.0(4) . . ?
O2 C17 C18 119.9(4) . . ?
C19 C18 C23 120.0 . . ?
C19 C18 C17 120.5(3) . . ?
C23 C18 C17 119.2(3) . . ?
C18 C19 C20 120.0 . . ?
C18 C19 C24 123.6(3) . . ?
C20 C19 C24 116.3(3) . . ?
C12 C20 C19 120.0 . . ?
C22 C12 C20 120.0 . . ?
C22 C12 C27 120.9(3) . . ?
C20 C12 C27 119.0(3) . . ?
C12 C22 C23 120.0 . . ?
C22 C23 C18 120.0 . . ?
C22 C23 C30 116.1(3) . . ?
C18 C23 C30 123.9(3) . . ?
C25 C24 C26 109.2(5) . . ?
C25 C24 C19 114.0(4) . . ?
C26 C24 C19 109.9(4) . . ?
C29 C27 C28 109.3(6) . . ?
C29 C27 C12 113.7(5) . . ?
C28 C27 C12 112.4(5) . . ?
C32 C30 C31 112.1(5) . . ?
C32 C30 C23 110.4(5) . . ?
C31 C30 C23 112.5(5) . . ?
F13 B1 F13 179.997(1) 3_655 . ?
F4 B1 F4 180.000(1) 3_655 . ?
F4 B1 F1 109.54(7) 3_655 3_655 ?
F4 B1 F1 70.46(7) . 3_655 ?
F4 B1 F1 70.46(7) 3_655 . ?
F4 B1 F1 109.54(7) . . ?
F1 B1 F1 180.0 3_655 . ?
F4 B1 F3 70.52(7) 3_655 . ?
F4 B1 F3 109.48(7) . . ?
F1 B1 F3 70.53(7) 3_655 . ?
F1 B1 F3 109.47(7) . . ?
F4 B1 F3 109.48(7) 3_655 3_655 ?
F4 B1 F3 70.52(7) . 3_655 ?
F1 B1 F3 109.47(7) 3_655 3_655 ?
F1 B1 F3 70.53(7) . 3_655 ?
F3 B1 F3 179.998(1) . 3_655 ?
F13 B1 F12 109.52(7) 3_655 3_655 ?
F13 B1 F12 70.48(7) . 3_655 ?
F13 B1 F12 70.48(7) 3_655 . ?
F13 B1 F12 109.52(7) . . ?
F12 B1 F12 179.999(2) 3_655 . ?
F13 B1 F14 109.52(7) 3_655 3_655 ?
F13 B1 F14 70.48(7) . 3_655 ?
F12 B1 F14 109.48(7) 3_655 3_655 ?
F12 B1 F14 70.52(7) . 3_655 ?
F13 B1 F14 70.48(7) 3_655 . ?
F13 B1 F14 109.52(7) . . ?
F12 B1 F14 70.52(7) 3_655 . ?
F12 B1 F14 109.48(7) . . ?
F14 B1 F14 179.998(1) 3_655 . ?
Cl2 C100 Cl1 112.0(4) . . ?
B1 F1 Mo1 143.5(8) . 3_655 ?
B1 F13 Mo1 149.6(8) . 3_655 ?
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 O3 2.064(3) . ?
Mo1 O4 2.065(3) 3 ?
Mo1 O2 2.068(3) . ?
Mo1 O1 2.072(3) 3 ?
Mo1 Mo1 2.1452(9) 3 ?
Mo1 F13 2.358(8) 3_655 ?
Mo1 F1 2.411(9) 3_655 ?
O1 C1 1.284(6) . ?
O1 Mo1 2.072(3) 3 ?
O2 C17 1.293(6) . ?
O3 C1 1.280(6) . ?
O4 C17 1.280(6) . ?
O4 Mo1 2.065(3) 3 ?
C1 C2 1.481(5) . ?
C2 C3 1.39 . ?
C2 C7 1.39 . ?
C3 C4 1.39 . ?
C3 C8 1.553(5) . ?
C4 C5 1.39 . ?
C5 C6 1.39 . ?
C5 C11 1.539(6) . ?
C6 C7 1.39 . ?
C7 C14 1.543(5) . ?
C8 C9 1.524(7) . ?
C8 C10 1.530(8) . ?
C11 C12 1.493(9) . ?
C11 C13 1.539(10) . ?
C14 C15 1.528(8) . ?
C14 C16 1.537(7) . ?
C17 C18 1.475(5) . ?
C18 C19 1.39 . ?
C18 C23 1.39 . ?
C19 C20 1.39 . ?
C19 C24 1.545(5) . ?
C20 C12 1.39 . ?
C12 C22 1.39 . ?
C12 C27 1.542(6) . ?
C22 C23 1.39 . ?
C23 C30 1.544(6) . ?
C24 C25 1.532(7) . ?
C24 C26 1.531(8) . ?
C27 C29 1.510(8) . ?
C27 C28 1.515(9) . ?
C30 C32 1.519(9) . ?
C30 C31 1.526(8) . ?
B1 F13 1.319(5) 3_655 ?
B1 F13 1.319(5) . ?
B1 F4 1.319(5) 3_655 ?
B1 F4 1.319(5) . ?
B1 F1 1.319(5) 3_655 ?
B1 F1 1.319(5) . ?
B1 F3 1.319(5) . ?
B1 F3 1.319(5) 3_655 ?
B1 F12 1.319(5) 3_655 ?
B1 F12 1.319(5) . ?
B1 F14 1.319(5) 3_655 ?
B1 F14 1.319(5) . ?
C100 Cl2 1.748(7) . ?
C100 Cl1 1.748(7) . ?
F1 Mo1 2.411(9) 3_655 ?
F13 Mo1 2.358(8) 3_655 ?
