#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:41:20 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179257 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/77/4317731.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_4317731
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_formula_moiety         'C64 H92 Mo2 O8'
_chemical_formula_sum            'C64 H92 Mo2 O8'
_chemical_formula_weight         1181.26
_chemical_melting_point          ?
_chemical_name_systematic
;
 tetrakis(m^2-2,4,6-triisopropylbenzoato-O, O') dimolybdenum (II,II)
;
_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                100.01(4)
_cell_angle_beta                 107.95(3)
_cell_angle_gamma                103.36(6)
_cell_formula_units_Z            1
_cell_length_a                   9.709(6)
_cell_length_b                   12.035(8)
_cell_length_c                   14.574(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.1
_cell_volume                     1520.0(17)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        XPREP
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_device_type  'Nonius FAST'
_diffrn_measurement_method       'Ellipsoid mask-fitting'
_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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7961
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         3996
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.832
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                3651
_reflns_number_total             3996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011079r_3.cif
_cod_data_source_block           compound3
_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 
;
_cod_original_cell_volume        1520.0(15)
_cod_database_code               4317731
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 0.06611(4) 0.05161(4) 0.46975(3) 0.0201(2) Uani 1 1 d . . .
O1 O 0.2463(4) -0.0158(3) 0.5208(3) 0.0201(8) Uani 1 1 d . . .
O2 O 0.1067(4) -0.1290(3) 0.5841(3) 0.0222(8) Uani 1 1 d . . .
O3 O 0.0122(4) 0.0838(3) 0.6617(2) 0.0226(8) Uani 1 1 d . . .
O4 O 0.1591(4) 0.1907(3) 0.5999(3) 0.0232(8) Uani 1 1 d . A .
C1 C 0.2283(6) -0.0957(5) 0.5656(4) 0.0240(12) Uani 1 1 d . . .
C2 C 0.3484(6) -0.1536(4) 0.5949(4) 0.0227(12) Uani 1 1 d . . .
C3 C 0.4344(6) -0.1342(5) 0.6963(4) 0.0262(12) Uani 1 1 d . . .
C4 C 0.5484(6) -0.1868(5) 0.7201(4) 0.0293(13) Uani 1 1 d . . .
H4 H 0.6073 -0.1731 0.7872 0.035 Uiso 1 1 calc R . .
C5 C 0.5790(6) -0.2586(5) 0.6494(4) 0.0270(12) Uani 1 1 d . . .
C6 C 0.4910(6) -0.2747(5) 0.5490(4) 0.0263(12) Uani 1 1 d . . .
H6 H 0.5104 -0.3219 0.4998 0.032 Uiso 1 1 calc R . .
C7 C 0.3773(6) -0.2238(4) 0.5200(4) 0.0215(11) Uani 1 1 d . . .
C8 C 0.5480(8) 0.0366(6) 0.8522(5) 0.0446(16) Uani 1 1 d . . .
H8A H 0.6178 -0.0004 0.8871 0.067 Uiso 1 1 calc R . .
H8B H 0.5224 0.0861 0.8995 0.067 Uiso 1 1 calc R . .
H8C H 0.5944 0.0840 0.8168 0.067 Uiso 1 1 calc R . .
C9 C 0.4039(7) -0.0585(5) 0.7780(4) 0.0308(13) Uani 1 1 d . . .
H9 H 0.3332 -0.0182 0.7460 0.037 Uiso 1 1 calc R . .
C10 C 0.3271(9) -0.1361(6) 0.8317(5) 0.0504(18) Uani 1 1 d . . .
H10A H 0.3916 -0.1803 0.8607 0.076 Uiso 1 1 calc R . .
H10B H 0.2319 -0.1899 0.7847 0.076 Uiso 1 1 calc R . .
H10C H 0.3095 -0.0869 0.8836 0.076 Uiso 1 1 calc R . .
C11 C 0.8319(7) -0.2599(6) 0.6413(5) 0.0445(16) Uani 1 1 d . . .
H11A H 0.7931 -0.2657 0.5710 0.067 Uiso 1 1 calc R . .
H11B H 0.9082 -0.2996 0.6551 0.067 Uiso 1 1 calc R . .
H11C H 0.8759 -0.1781 0.6781 0.067 Uiso 1 1 calc R . .
C12 C 0.7027(7) -0.3177(5) 0.6726(4) 0.0314(13) Uani 1 1 d . . .
H12 H 0.6583 -0.4001 0.6321 0.038 Uiso 1 1 calc R . .
C13 C 0.7664(7) -0.3200(6) 0.7814(5) 0.0400(15) Uani 1 1 d . . .
H13A H 0.8220 -0.2409 0.8225 0.060 Uiso 1 1 calc R . .
H13B H 0.8331 -0.3684 0.7882 0.060 Uiso 1 1 calc R . .
H13C H 0.6845 -0.3523 0.8021 0.060 Uiso 1 1 calc R . .
C14 C 0.3660(8) -0.1612(7) 0.3638(5) 0.0499(18) Uani 1 1 d . . .
H14A H 0.3884 -0.0808 0.4007 0.075 Uiso 1 1 calc R . .
H14B H 0.3025 -0.1726 0.2957 0.075 Uiso 1 1 calc R . .
H14C H 0.4590 -0.1773 0.3656 0.075 Uiso 1 1 calc R . .
C15 C 0.2841(7) -0.2446(5) 0.4104(4) 0.0312(13) Uani 1 1 d . . .
H15 H 0.1892 -0.2269 0.4066 0.037 Uiso 1 1 calc R . .
C16 C 0.2422(8) -0.3728(6) 0.3502(5) 0.0496(18) Uani 1 1 d . . .
H16A H 0.3317 -0.3891 0.3440 0.074 Uiso 1 1 calc R . .
H16B H 0.1690 -0.3846 0.2848 0.074 Uiso 1 1 calc R . .
H16C H 0.1997 -0.4253 0.3838 0.074 Uiso 1 1 calc R . .
C17 C 0.1083(6) 0.1809(5) 0.6692(4) 0.0249(12) Uiso 1 1 d . . .
C18A C 0.1501(15) 0.2737(8) 0.7614(5) 0.0203(14) Uiso 0.573(16) 1 d PGD A 1
C19A C 0.1535(13) 0.2527(7) 0.8528(5) 0.022(3) Uiso 0.573(16) 1 d PGD A 1
C20A C 0.1812(14) 0.3464(10) 0.9335(5) 0.030(3) Uiso 0.573(16) 1 d PGD A 1
H20A H 0.1784 0.3301 0.9931 0.036 Uiso 0.573(16) 1 calc PR A 1
C21A C 0.2129(13) 0.4632(9) 0.9288(6) 0.027(3) Uiso 0.573(16) 1 d PGD A 1
C22A C 0.2134(13) 0.4841(9) 0.8380(6) 0.025(3) Uiso 0.573(16) 1 d PGD A 1
H22A H 0.2349 0.5617 0.8330 0.029 Uiso 0.573(16) 1 calc PR A 1
C23A C 0.1831(13) 0.3934(8) 0.7547(7) 0.0205(15) Uiso 0.573(16) 1 d PGD A 1
C24A C 0.2355(16) 0.1277(14) 0.9698(8) 0.040(4) Uiso 0.573(16) 1 d PD A 1
H24A H 0.2249 0.1801 1.0232 0.061 Uiso 0.573(16) 1 calc PR A 1
H24B H 0.3376 0.1536 0.9713 0.061 Uiso 0.573(16) 1 calc PR A 1
H24C H 0.2138 0.0488 0.9780 0.061 Uiso 0.573(16) 1 calc PR A 1
C25A C 0.1243(14) 0.1287(12) 0.8695(7) 0.025(3) Uiso 0.573(16) 1 d PD A 1
H25A H 0.1394 0.0765 0.8163 0.030 Uiso 0.573(16) 1 calc PR A 1
C26A C -0.0401(18) 0.0798(16) 0.8625(13) 0.050(5) Uiso 0.573(16) 1 d PD A 1
H26A H -0.0575 0.1294 0.9141 0.075 Uiso 0.573(16) 1 calc PR A 1
H26B H -0.0575 0.0008 0.8705 0.075 Uiso 0.573(16) 1 calc PR A 1
H26C H -0.1084 0.0784 0.7983 0.075 Uiso 0.573(16) 1 calc PR A 1
C27A C 0.1771(14) 0.6600(11) 0.9911(10) 0.042(4) Uiso 0.573(16) 1 d PD A 1
H27A H 0.1935 0.7183 1.0506 0.063 Uiso 0.573(16) 1 calc PR A 1
H27B H 0.0701 0.6262 0.9538 0.063 Uiso 0.573(16) 1 calc PR A 1
H27C H 0.2255 0.6968 0.9510 0.063 Uiso 0.573(16) 1 calc PR A 1
C28A C 0.2451(13) 0.5620(10) 1.0200(8) 0.042(3) Uiso 0.573(16) 1 d PD A 1
C29A C 0.4170(15) 0.6160(13) 1.0725(12) 0.066(5) Uiso 0.573(16) 1 d PD A 1
H29A H 0.4592 0.5584 1.0989 0.099 Uiso 0.573(16) 1 calc PR A 1
H29B H 0.4388 0.6839 1.1262 0.099 Uiso 0.573(16) 1 calc PR A 1
H29C H 0.4609 0.6394 1.0256 0.099 Uiso 0.573(16) 1 calc PR A 1
C30A C 0.3541(15) 0.4433(14) 0.6602(13) 0.035(5) Uiso 0.50 1 d PD A 1
H30A H 0.3595 0.4658 0.6010 0.053 Uiso 0.50 1 calc PR A 1
H30B H 0.3758 0.3694 0.6600 0.053 Uiso 0.50 1 calc PR A 1
H30C H 0.4272 0.5033 0.7182 0.053 Uiso 0.50 1 calc PR A 1
C31A C 0.1926(14) 0.4295(11) 0.6622(11) 0.024(5) Uiso 0.50 1 d PD A 1
H31A H 0.1201 0.3664 0.6035 0.029 Uiso 0.50 1 calc PR A 1
C32A C 0.156(2) 0.5431(16) 0.6541(17) 0.061(8) Uiso 0.50 1 d PD A 1
H32A H 0.2174 0.6039 0.7148 0.092 Uiso 0.50 1 calc PR A 1
H32B H 0.0506 0.5314 0.6436 0.092 Uiso 0.50 1 calc PR A 1
H32C H 0.1770 0.5664 0.5989 0.092 Uiso 0.50 1 calc PR A 1
C18B C 0.158(2) 0.2940(10) 0.7520(7) 0.0203(14) Uiso 0.427(16) 1 d PGD A 2
C19B C 0.1725(19) 0.2798(9) 0.8468(7) 0.031(4) Uiso 0.427(16) 1 d PGD A 2
C20B C 0.2133(19) 0.3783(12) 0.9265(7) 0.029(4) Uiso 0.427(16) 1 d PGD A 2
H20B H 0.2195 0.3682 0.9893 0.035 Uiso 0.427(16) 1 calc PR A 2
C21B C 0.2444(18) 0.4909(12) 0.9133(8) 0.029(4) Uiso 0.427(16) 1 d PGD A 2
C22B C 0.2370(19) 0.5045(12) 0.8192(8) 0.029(4) Uiso 0.427(16) 1 d PGD A 2
H22B H 0.2639 0.5806 0.8115 0.035 Uiso 0.427(16) 1 calc PR A 2
C23B C 0.1914(17) 0.4095(10) 0.7370(9) 0.0205(15) Uiso 0.427(16) 1 d PGD A 2
C24B C 0.278(2) 0.1628(17) 0.9700(10) 0.037(4) Uiso 0.427(16) 1 d PD A 2
H24D H 0.2585 0.1992 1.0268 0.055 Uiso 0.427(16) 1 calc PR A 2
H24E H 0.3752 0.2072 0.9723 0.055 Uiso 0.427(16) 1 calc PR A 2
H24F H 0.2772 0.0831 0.9710 0.055 Uiso 0.427(16) 1 calc PR A 2
C25B C 0.1536(19) 0.1610(16) 0.8734(11) 0.034(5) Uiso 0.427(16) 1 d PD A 2
H25B H 0.1605 0.1050 0.8187 0.041 Uiso 0.427(16) 1 calc PR A 2
C26B C -0.004(2) 0.109(2) 0.879(2) 0.065(8) Uiso 0.427(16) 1 d PD A 2
H26D H -0.0122 0.1585 0.9355 0.097 Uiso 0.427(16) 1 calc PR A 2
H26E H -0.0142 0.0307 0.8877 0.097 Uiso 0.427(16) 1 calc PR A 2
H26F H -0.0820 0.1066 0.8190 0.097 Uiso 0.427(16) 1 calc PR A 2
C27B C 0.1585(19) 0.6331(19) 1.0125(15) 0.055(6) Uiso 0.427(16) 1 d PD A 2
H27D H 0.1038 0.5740 1.0357 0.083 Uiso 0.427(16) 1 calc PR A 2
H27E H 0.0931 0.6371 0.9494 0.083 Uiso 0.427(16) 1 calc PR A 2
H27F H 0.1924 0.7086 1.0604 0.083 Uiso 0.427(16) 1 calc PR A 2
C28B C 0.2951(15) 0.6006(11) 1.0000(8) 0.027(4) Uiso 0.427(16) 1 d PD A 2
H28B H 0.3574 0.6667 0.9854 0.032 Uiso 0.427(16) 1 calc PR A 2
C29B C 0.3858(18) 0.5866(14) 1.1003(10) 0.037(4) Uiso 0.427(16) 1 d PD A 2
H29D H 0.3195 0.5352 1.1228 0.055 Uiso 0.427(16) 1 calc PR A 2
H29E H 0.4315 0.6627 1.1482 0.055 Uiso 0.427(16) 1 calc PR A 2
H29F H 0.4638 0.5530 1.0933 0.055 Uiso 0.427(16) 1 calc PR A 2
C30B C 0.3440(15) 0.4473(14) 0.6319(14) 0.036(4) Uiso 0.50 1 d PD A 2
H30D H 0.3392 0.4568 0.5670 0.054 Uiso 0.50 1 calc PR A 2
H30E H 0.3727 0.3776 0.6409 0.054 Uiso 0.50 1 calc PR A 2
H30F H 0.4179 0.5154 0.6824 0.054 Uiso 0.50 1 calc PR A 2
C31B C 0.1882(15) 0.4347(11) 0.6402(12) 0.027(5) Uiso 0.50 1 d PD A 2
H31B H 0.1125 0.3682 0.5855 0.032 Uiso 0.50 1 calc PR A 2
C32B C 0.1470(17) 0.5459(11) 0.6300(13) 0.030(4) Uiso 0.50 1 d PD A 2
H32D H 0.2308 0.6134 0.6736 0.044 Uiso 0.50 1 calc PR A 2
H32E H 0.0595 0.5450 0.6478 0.044 Uiso 0.50 1 calc PR A 2
H32F H 0.1244 0.5504 0.5621 0.044 Uiso 0.50 1 calc PR 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'
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'
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
Mo1 Mo1 O1 92.88(11) 2_556 . y
Mo1 Mo1 O3 91.38(12) 2_556 2_556 y
O1 Mo1 O3 86.94(14) . 2_556 ?
Mo1 Mo1 O4 92.01(12) 2_556 . y
O1 Mo1 O4 90.71(14) . . ?
O3 Mo1 O4 175.97(13) 2_556 . ?
Mo1 Mo1 O2 90.90(11) 2_556 2_556 y
O1 Mo1 O2 176.12(13) . 2_556 ?
O3 Mo1 O2 93.83(14) 2_556 2_556 ?
O4 Mo1 O2 88.30(14) . 2_556 ?
C1 O1 Mo1 117.7(3) . . ?
C1 O2 Mo1 117.4(3) . 2_556 ?
C17 O3 Mo1 118.5(3) . 2_556 ?
C17 O4 Mo1 118.0(3) . . ?
O1 C1 O2 121.0(5) . . ?
O1 C1 C2 119.3(4) . . ?
O2 C1 C2 119.7(4) . . ?
C7 C2 C3 121.1(5) . . ?
C7 C2 C1 119.0(5) . . ?
C3 C2 C1 119.9(5) . . ?
C4 C3 C2 117.9(5) . . ?
C4 C3 C9 120.5(5) . . ?
C2 C3 C9 121.6(5) . . ?
C5 C4 C3 123.1(5) . . ?
C4 C5 C6 116.9(5) . . ?
C4 C5 C12 124.6(5) . . ?
C6 C5 C12 118.5(5) . . ?
C7 C6 C5 123.0(5) . . ?
C6 C7 C2 118.0(5) . . ?
C6 C7 C15 121.0(5) . . ?
C2 C7 C15 121.0(5) . . ?
C3 C9 C10 110.5(5) . . ?
C3 C9 C8 112.3(5) . . ?
C10 C9 C8 111.0(5) . . ?
C5 C12 C13 114.5(5) . . ?
C5 C12 C11 110.6(5) . . ?
C13 C12 C11 109.6(5) . . ?
C7 C15 C14 110.9(5) . . ?
C7 C15 C16 112.9(5) . . ?
C14 C15 C16 110.1(6) . . ?
O4 C17 O3 119.9(5) . . ?
O4 C17 C18A 125.3(6) . . ?
O3 C17 C18A 114.8(6) . . ?
O4 C17 C18B 114.7(6) . . ?
O3 C17 C18B 125.1(7) . . ?
C18A C17 C18B 11.6(5) . . ?
C19A C18A C23A 118.3(6) . . ?
C19A C18A C17 124.5(6) . . ?
C23A C18A C17 117.1(6) . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A C25A 123.0(6) . . ?
C20A C19A C25A 117.0(6) . . ?
C19A C20A C21A 122.7(6) . . ?
C22A C21A C20A 117.0(7) . . ?
C22A C21A C28A 122.7(9) . . ?
C20A C21A C28A 120.3(8) . . ?
C21A C22A C23A 122.4(8) . . ?
C22A C23A C18A 119.4(8) . . ?
C22A C23A C31A 116.6(8) . . ?
C18A C23A C31A 124.0(8) . . ?
C24A C25A C19A 111.7(10) . . ?
C24A C25A C26A 110.5(11) . . ?
C19A C25A C26A 110.6(9) . . ?
C29A C28A C27A 108.6(11) . . ?
C29A C28A C21A 108.7(10) . . ?
C27A C28A C21A 111.6(9) . . ?
C32A C31A C23A 113.7(12) . . ?
C32A C31A C30A 108.6(12) . . ?
C23A C31A C30A 109.7(11) . . ?
C19B C18B C23B 120.2(7) . . ?
C19B C18B C17 116.1(7) . . ?
C23B C18B C17 123.8(7) . . ?
C20B C19B C18B 120.0 . . ?
C20B C19B C25B 115.3(8) . . ?
C18B C19B C25B 124.6(8) . . ?
C19B C20B C21B 120.6(7) . . ?
C22B C21B C20B 118.9(10) . . ?
C22B C21B C28B 119.3(11) . . ?
C20B C21B C28B 121.7(10) . . ?
C21B C22B C23B 122.6(11) . . ?
C22B C23B C18B 117.5(10) . . ?
C22B C23B C31B 117.9(11) . . ?
C18B C23B C31B 124.4(9) . . ?
C19B C25B C24B 114.5(14) . . ?
C19B C25B C26B 113.0(13) . . ?
C24B C25B C26B 108.8(14) . . ?
C29B C28B C27B 106.3(13) . . ?
C29B C28B C21B 114.2(10) . . ?
C27B C28B C21B 110.7(12) . . ?
C32B C31B C23B 111.7(11) . . ?
C32B C31B C30B 109.1(11) . . ?
C23B C31B C30B 109.7(12) . . ?
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 Mo1 2.0760(14) 2_556 y
Mo1 O1 2.082(4) . y
Mo1 O3 2.085(4) 2_556 y
Mo1 O4 2.088(4) . y
Mo1 O2 2.113(4) 2_556 y
O1 C1 1.262(6) . y
O2 C1 1.282(6) . y
O2 Mo1 2.113(4) 2_556 ?
O3 C17 1.279(7) . y
O3 Mo1 2.085(4) 2_556 ?
O4 C17 1.264(6) . y
C1 C2 1.483(8) . ?
C2 C7 1.400(7) . ?
C2 C3 1.401(8) . ?
C3 C4 1.383(8) . ?
C3 C9 1.516(8) . ?
C4 C5 1.377(8) . ?
C5 C6 1.401(8) . ?
C5 C12 1.513(8) . ?
C6 C7 1.374(8) . ?
C7 C15 1.516(8) . ?
C8 C9 1.528(9) . ?
C9 C10 1.528(9) . ?
C11 C12 1.526(9) . ?
C12 C13 1.521(8) . ?
C14 C15 1.518(9) . ?
C15 C16 1.529(9) . ?
C17 C18A 1.466(9) . ?
C17 C18B 1.519(11) . ?
C18A C19A 1.3900 . ?
C18A C23A 1.429(10) . ?
C19A C20A 1.3900 . ?
C19A C25A 1.530(13) . ?
C20A C21A 1.386(14) . ?
C21A C22A 1.3900 . ?
C21A C28A 1.516(12) . ?
C22A C23A 1.386(11) . ?
C23A C31A 1.510(17) . ?
C24A C25A 1.530(12) . ?
C25A C26A 1.533(17) . ?
C27A C28A 1.539(14) . ?
C28A C29A 1.527(15) . ?
C30A C31A 1.548(13) . ?
C31A C32A 1.504(15) . ?
C18B C19B 1.3900 . ?
C18B C23B 1.423(13) . ?
C19B C20B 1.3900 . ?
C19B C25B 1.531(16) . ?
C20B C21B 1.379(16) . ?
C21B C22B 1.3900 . ?
C21B C28B 1.523(13) . ?
C22B C23B 1.378(13) . ?
C23B C31B 1.487(17) . ?
C24B C25B 1.539(14) . ?
C25B C26B 1.55(2) . ?
C27B C28B 1.519(16) . ?
C28B C29B 1.517(15) . ?
C30B C31B 1.530(13) . ?
C31B C32B 1.501(14) . ?
