#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:07:42 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179468 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/65/4336585.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_4336585
loop_
_publ_author_name
'Amanda H. Randolph'
'Nicholas J. Seewald'
'Karl Rickert'
'and Seth N. Brown'
_publ_section_title
;
 Tris(3,5-di-tert-butylcatecholato)molybdenum(VI): Lewis Acidity and
 Nonclassical Oxygen Atom Transfer Reactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12587
_journal_page_last               12598
_journal_paper_doi               10.1021/ic401736f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C84 H120 Mo2 O12, 4 (C6 D6)'
_chemical_formula_sum            'C108 H120 D24 Mo2 O12'
_chemical_formula_weight         1850.26
_chemical_name_common            'Mo2(3,5-tBu2Cat)6 . 4 C6D6'
_chemical_name_systematic
;
 Hexakis(3,5-di-tert-butylcatecholato)dimolybdenum(VI)
tetrakis(deuterobenzene) solvate
;
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.0609(17)
_cell_angle_beta                 91.5854(16)
_cell_angle_gamma                114.6777(15)
_cell_formula_units_Z            1
_cell_length_a                   13.9365(12)
_cell_length_b                   14.7478(13)
_cell_length_c                   15.1427(14)
_cell_measurement_reflns_used    3758
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.70
_cell_volume                     2454.1(4)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0743
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28023
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G.M. (2008) SADABS v2008/1. Bruker AXS Inc. 
Madison, WI USA.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       tablet
_exptl_crystal_F_000             972
_exptl_crystal_recrystallization_method
;
 Crystals were grown by slow cooling of an NMR tube containing the
reaction mixture of 3,5-di-tert-butyl-1,2-benzoquinone and Mo(CO)6
in C6D6.
;
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         9860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0417
_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)+(0.0309P)²+1.0054P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                7680
_reflns_number_total             9860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401736f_si_002_1.cif
_cod_data_source_block           mocat3
_cod_database_code               4336585
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
Mo Mo 0.881158(18) 0.95427(2) 0.540632(17) 0.01209(7) Uani 1 1 d
O11 O 0.75531(13) 0.86766(14) 0.57926(13) 0.0149(4) Uani 1 1 d
O12 O 0.93109(13) 0.86476(14) 0.57969(13) 0.0137(4) Uani 1 1 d
O21 O 0.82188(14) 1.05821(14) 0.54840(13) 0.0158(4) Uani 1 1 d
O22 O 0.77532(13) 0.86980(14) 0.40647(12) 0.0143(4) Uani 1 1 d
O31 O 1.02628(13) 1.09461(14) 0.56084(12) 0.0129(4) Uani 1 1 d
O32 O 0.93189(13) 1.05909(14) 0.68822(12) 0.0146(4) Uani 1 1 d
C11 C 0.7836(2) 0.8428(2) 0.64771(19) 0.0145(6) Uani 1 1 d
C12 C 0.8828(2) 0.8390(2) 0.64624(19) 0.0142(6) Uani 1 1 d
C13 C 0.9239(2) 0.8109(2) 0.71124(19) 0.0149(6) Uani 1 1 d
C14 C 0.8609(2) 0.7920(2) 0.7769(2) 0.0170(6) Uani 1 1 d
C15 C 0.7611(2) 0.7963(2) 0.7798(2) 0.0162(6) Uani 1 1 d
C16 C 0.7222(2) 0.8212(2) 0.7136(2) 0.0163(6) Uani 1 1 d
C17 C 1.0329(2) 0.8092(2) 0.7102(2) 0.0186(6) Uani 1 1 d
C171 C 1.0254(3) 0.7205(3) 0.6035(2) 0.0257(7) Uani 1 1 d
C172 C 1.0626(3) 0.7778(3) 0.7871(2) 0.0227(7) Uani 1 1 d
C173 C 1.1240(2) 0.9285(3) 0.7375(3) 0.0245(7) Uani 1 1 d
C18 C 0.7016(2) 0.7802(2) 0.8597(2) 0.0199(6) Uani 1 1 d
C181 C 0.6910(3) 0.6731(3) 0.8612(3) 0.0289(7) Uani 1 1 d
C182 C 0.7693(3) 0.8868(3) 0.9628(2) 0.0252(7) Uani 1 1 d
C183 C 0.5871(3) 0.7654(3) 0.8377(3) 0.0282(7) Uani 1 1 d
C21 C 0.7384(2) 1.0193(2) 0.47271(19) 0.0150(6) Uani 1 1 d
C22 C 0.7129(2) 0.9118(2) 0.3904(2) 0.0146(6) Uani 1 1 d
C23 C 0.6287(2) 0.8590(2) 0.30229(19) 0.0150(6) Uani 1 1 d
C24 C 0.5756(2) 0.9209(2) 0.3051(2) 0.0170(6) Uani 1 1 d
C25 C 0.5985(2) 1.0285(2) 0.3888(2) 0.0167(6) Uani 1 1 d
C26 C 0.6816(2) 1.0781(2) 0.4737(2) 0.0172(6) Uani 1 1 d
C27 C 0.5989(2) 0.7403(2) 0.2133(2) 0.0184(6) Uani 1 1 d
C271 C 0.5035(3) 0.6986(3) 0.1272(2) 0.0275(7) Uani 1 1 d
C272 C 0.6973(2) 0.7446(3) 0.1688(2) 0.0222(7) Uani 1 1 d
C273 C 0.5644(3) 0.6537(3) 0.2517(2) 0.0243(7) Uani 1 1 d
C28 C 0.5336(2) 1.0900(2) 0.3857(2) 0.0194(6) Uani 1 1 d
C281 C 0.4167(3) 1.0030(3) 0.3185(3) 0.0274(7) Uani 1 1 d
C282 C 0.5936(3) 1.1695(3) 0.3432(3) 0.0330(8) Uani 1 1 d
C283 C 0.5269(3) 1.1632(3) 0.4921(2) 0.0250(7) Uani 1 1 d
C31 C 1.0569(2) 1.1926(2) 0.65231(19) 0.0146(6) Uani 1 1 d
C32 C 1.0044(2) 1.1709(2) 0.72278(19) 0.0132(6) Uani 1 1 d
C33 C 1.0290(2) 1.2603(2) 0.82199(19) 0.0143(6) Uani 1 1 d
C34 C 1.1025(2) 1.3699(2) 0.8410(2) 0.0168(6) Uani 1 1 d
C35 C 1.1524(2) 1.3943(2) 0.7690(2) 0.0170(6) Uani 1 1 d
C36 C 1.1299(2) 1.3024(2) 0.6733(2) 0.0150(6) Uani 1 1 d
C37 C 0.9799(2) 1.2360(2) 0.9034(2) 0.0182(6) Uani 1 1 d
C371 C 1.0261(3) 1.3452(3) 1.0075(2) 0.0289(7) Uani 1 1 d
C372 C 1.0097(3) 1.1516(3) 0.9144(2) 0.0241(7) Uani 1 1 d
C373 C 0.8551(2) 1.1836(3) 0.8739(3) 0.0262(7) Uani 1 1 d
C38 C 1.2270(2) 1.5201(2) 0.7989(2) 0.0210(6) Uani 1 1 d
C381 C 1.2749(3) 1.5309(3) 0.7123(3) 0.0330(8) Uani 1 1 d
C382 C 1.3224(3) 1.5755(3) 0.8903(3) 0.0287(7) Uani 1 1 d
C383 C 1.1624(3) 1.5863(3) 0.8288(3) 0.0346(8) Uani 1 1 d
C41 C 0.8606(3) 1.4337(3) 0.6306(3) 0.0451(9) Uani 1 1 d
C42 C 0.7952(3) 1.4738(3) 0.6856(3) 0.0408(9) Uani 1 1 d
C43 C 0.7551(3) 1.4375(3) 0.7521(3) 0.0369(8) Uani 1 1 d
C44 C 0.7810(3) 1.3631(3) 0.7656(3) 0.0383(9) Uani 1 1 d
C45 C 0.8467(3) 1.3244(3) 0.7119(2) 0.0337(8) Uani 1 1 d
C46 C 0.8867(3) 1.3589(3) 0.6445(3) 0.0367(8) Uani 1 1 d
C51 C 0.5593(4) 1.0815(3) 0.9734(3) 0.0465(10) Uani 1 1 d
C52 C 0.6117(3) 1.0605(3) 1.0356(3) 0.0480(10) Uani 1 1 d
C53 C 0.5525(3) 0.9787(3) 1.0616(3) 0.0468(10) Uani 1 1 d
C61 C 0.6106(3) 0.5369(3) 0.5152(3) 0.0402(9) Uani 1 1 d
C62 C 0.5632(3) 0.5821(3) 0.4761(3) 0.0376(9) Uani 1 1 d
C63 C 0.4528(3) 0.5453(3) 0.4615(3) 0.0371(8) Uani 1 1 d
H26 H 0.7023(18) 1.152(2) 0.5326(17) 0.002(6) Uiso 1 1 d
H36 H 1.1605(18) 1.3112(19) 0.6220(17) 0.003(6) Uiso 1 1 d
H14 H 0.885(2) 0.777(2) 0.8230(19) 0.013(7) Uiso 1 1 d
H37F H 0.979(2) 1.078(3) 0.852(2) 0.035(9) Uiso 1 1 d
H27F H 0.678(2) 0.669(2) 0.111(2) 0.018(7) Uiso 1 1 d
H18I H 0.546(2) 0.750(2) 0.888(2) 0.027(8) Uiso 1 1 d
H27B H 0.523(2) 0.754(2) 0.098(2) 0.021(7) Uiso 1 1 d
H27E H 0.717(2) 0.797(2) 0.139(2) 0.020(7) Uiso 1 1 d
H37C H 1.110(2) 1.387(2) 1.032(2) 0.033(9) Uiso 1 1 d
H27I H 0.539(2) 0.577(2) 0.192(2) 0.015(7) Uiso 1 1 d
H24 H 0.514(2) 0.886(2) 0.243(2) 0.023(7) Uiso 1 1 d
H34 H 1.123(2) 1.434(2) 0.9069(19) 0.014(7) Uiso 1 1 d
H28D H 0.592(2) 1.118(2) 0.269(2) 0.017(7) Uiso 1 1 d
H38H H 1.101(2) 1.555(2) 0.772(2) 0.030(8) Uiso 1 1 d
H18E H 0.845(2) 0.903(2) 0.982(2) 0.022(8) Uiso 1 1 d
H27H H 0.628(2) 0.673(2) 0.301(2) 0.023(8) Uiso 1 1 d
H37E H 0.984(2) 1.138(2) 0.970(2) 0.024(8) Uiso 1 1 d
H28B H 0.371(2) 1.046(2) 0.330(2) 0.027(8) Uiso 1 1 d
H28A H 0.416(2) 0.967(2) 0.251(2) 0.029(9) Uiso 1 1 d
H17E H 1.077(2) 0.838(2) 0.862(2) 0.017(7) Uiso 1 1 d
H28H H 0.602(2) 1.233(2) 0.538(2) 0.033(8) Uiso 1 1 d
H38E H 1.372(2) 1.655(2) 0.9076(19) 0.017(7) Uiso 1 1 d
H37B H 0.985(2) 1.323(2) 1.055(2) 0.029(8) Uiso 1 1 d
H37I H 0.819(2) 1.114(3) 0.810(2) 0.032(9) Uiso 1 1 d
H18C H 0.647(2) 0.606(3) 0.795(2) 0.031(9) Uiso 1 1 d
H28G H 0.478(2) 1.194(2) 0.487(2) 0.023(8) Uiso 1 1 d
H38A H 1.218(2) 1.503(2) 0.658(2) 0.024(8) Uiso 1 1 d
H18D H 0.775(2) 0.961(2) 0.966(2) 0.024(8) Uiso 1 1 d
H27A H 0.488(2) 0.618(3) 0.073(2) 0.033(8) Uiso 1 1 d
H18B H 0.764(2) 0.678(2) 0.879(2) 0.028(8) Uiso 1 1 d
H17D H 1.128(2) 0.777(2) 0.783(2) 0.027(8) Uiso 1 1 d
H18A H 0.653(2) 0.663(2) 0.911(2) 0.028(8) Uiso 1 1 d
H18H H 0.536(2) 0.696(2) 0.769(2) 0.029(8) Uiso 1 1 d
H17G H 1.108(2) 0.954(2) 0.6899(19) 0.016(7) Uiso 1 1 d
H27D H 0.765(2) 0.770(2) 0.217(2) 0.032(8) Uiso 1 1 d
H17B H 1.011(2) 0.739(2) 0.551(2) 0.025(8) Uiso 1 1 d
H38D H 1.368(2) 1.539(2) 0.875(2) 0.035(9) Uiso 1 1 d
D63 D 0.417(2) 0.574(3) 0.435(2) 0.040(9) Uiso 1 1 d
H37H H 0.829(2) 1.233(2) 0.866(2) 0.030(8) Uiso 1 1 d
H37D H 1.092(2) 1.187(2) 0.932(2) 0.023(8) Uiso 1 1 d
D43 D 0.708(2) 1.464(2) 0.791(2) 0.032(9) Uiso 1 1 d
H37G H 0.824(2) 1.166(3) 0.926(2) 0.042(9) Uiso 1 1 d
H37A H 1.009(2) 1.402(3) 1.005(2) 0.033(9) Uiso 1 1 d
H18G H 0.593(2) 0.835(2) 0.845(2) 0.026(8) Uiso 1 1 d
H16 H 0.654(2) 0.822(2) 0.709(2) 0.025(8) Uiso 1 1 d
H27G H 0.506(3) 0.651(3) 0.283(2) 0.039(10) Uiso 1 1 d
H17A H 1.093(3) 0.718(2) 0.603(2) 0.032(9) Uiso 1 1 d
H38G H 1.207(2) 1.663(3) 0.843(2) 0.031(8) Uiso 1 1 d
D45 D 0.861(2) 1.271(2) 0.720(2) 0.028(8) Uiso 1 1 d
H18F H 0.737(2) 0.883(2) 1.016(2) 0.030(8) Uiso 1 1 d
H28F H 0.673(3) 1.232(3) 0.392(2) 0.036(9) Uiso 1 1 d
H28E H 0.556(2) 1.210(2) 0.341(2) 0.025(8) Uiso 1 1 d
D62 D 0.608(2) 0.636(3) 0.460(2) 0.035(9) Uiso 1 1 d
D42 D 0.775(3) 1.525(3) 0.676(2) 0.045(10) Uiso 1 1 d
H17F H 1.010(3) 0.703(3) 0.773(2) 0.039(9) Uiso 1 1 d
H17I H 1.188(2) 0.932(2) 0.736(2) 0.026(8) Uiso 1 1 d
H28C H 0.374(3) 0.941(3) 0.339(2) 0.045(10) Uiso 1 1 d
H38C H 1.320(3) 1.614(3) 0.731(2) 0.043(9) Uiso 1 1 d
D52 D 0.694(3) 1.106(3) 1.059(2) 0.048(10) Uiso 1 1 d
H38F H 1.297(3) 1.575(3) 0.951(2) 0.045(10) Uiso 1 1 d
H27C H 0.440(2) 0.692(2) 0.153(2) 0.032(9) Uiso 1 1 d
D61 D 0.684(3) 0.566(3) 0.522(2) 0.037(9) Uiso 1 1 d
D41 D 0.893(2) 1.461(2) 0.586(2) 0.035(9) Uiso 1 1 d
H17H H 1.126(2) 0.986(2) 0.802(2) 0.026(8) Uiso 1 1 d
H38B H 1.319(2) 1.492(3) 0.691(2) 0.035(9) Uiso 1 1 d
D51 D 0.603(3) 1.140(3) 0.956(3) 0.063(12) Uiso 1 1 d
D46 D 0.934(3) 1.335(3) 0.608(2) 0.046(10) Uiso 1 1 d
H28I H 0.497(3) 1.120(3) 0.528(2) 0.050(10) Uiso 1 1 d
H17C H 0.975(3) 0.648(3) 0.587(2) 0.046(11) Uiso 1 1 d
H38I H 1.136(3) 1.586(3) 0.887(3) 0.061(13) Uiso 1 1 d
D53 D 0.588(3) 0.961(3) 1.112(3) 0.078(13) Uiso 1 1 d
D44 D 0.759(3) 1.342(3) 0.813(3) 0.053(12) Uiso 1 1 d
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
O32 Mo O11 81.75(7) . .
O32 Mo O22 152.67(7) . .
O11 Mo O22 84.19(7) . .
O32 Mo O21 81.25(7) . .
O11 Mo O21 90.98(7) . .
O22 Mo O21 75.67(7) . .
O32 Mo O12 81.90(7) . .
O11 Mo O12 76.76(7) . .
O22 Mo O12 117.39(7) . .
O21 Mo O12 160.41(7) . .
O32 Mo O31 75.53(7) . .
O11 Mo O31 156.80(7) . .
O22 Mo O31 114.42(7) . .
O21 Mo O31 81.09(7) . .
O12 Mo O31 104.23(7) . .
O32 Mo O31 128.08(7) . 2_776
O11 Mo O31 133.23(7) . 2_776
O22 Mo O31 78.01(7) . 2_776
O21 Mo O31 124.77(7) . 2_776
O12 Mo O31 73.99(6) . 2_776
O31 Mo O31 67.24(7) . 2_776
C11 O11 Mo 113.28(15) . .
C12 O12 Mo 113.07(15) . .
C21 O21 Mo 118.61(16) . .
C22 O22 Mo 119.40(16) . .
C31 O31 Mo 113.68(14) . .
C31 O31 Mo 130.65(15) . 2_776
Mo O31 Mo 112.76(7) . 2_776
C32 O32 Mo 117.98(15) . .
O11 C11 C16 124.5(2) . .
O11 C11 C12 113.3(2) . .
C16 C11 C12 122.2(2) . .
O12 C12 C11 113.4(2) . .
O12 C12 C13 125.4(2) . .
C11 C12 C13 121.2(2) . .
C14 C13 C12 114.6(2) . .
C14 C13 C17 124.7(2) . .
C12 C13 C17 120.6(2) . .
H14 C14 C13 118.7(16) . .
H14 C14 C15 116.4(16) . .
C13 C14 C15 124.9(3) . .
C16 C15 C14 118.9(2) . .
C16 C15 C18 120.9(2) . .
C14 C15 C18 120.2(2) . .
H16 C16 C15 123.7(16) . .
H16 C16 C11 118.0(16) . .
C15 C16 C11 118.2(2) . .
C13 C17 C172 112.1(2) . .
C13 C17 C173 109.3(2) . .
C172 C17 C173 108.1(2) . .
C13 C17 C171 109.1(2) . .
C172 C17 C171 108.7(2) . .
C173 C17 C171 109.5(3) . .
H17C C171 H17A 104(3) . .
H17C C171 H17B 111(3) . .
H17A C171 H17B 108(2) . .
H17C C171 C17 111(2) . .
H17A C171 C17 109.4(17) . .
H17B C171 C17 112.6(16) . .
H17D C172 H17F 106(2) . .
H17D C172 H17E 104(2) . .
H17F C172 H17E 111(2) . .
H17D C172 C17 109.5(17) . .
H17F C172 C17 112.2(19) . .
H17E C172 C17 113.6(14) . .
H17I C173 H17H 111(2) . .
H17I C173 H17G 108(2) . .
H17H C173 H17G 102(2) . .
H17I C173 C17 113.2(18) . .
H17H C173 C17 110.5(17) . .
H17G C173 C17 111.4(15) . .
C183 C18 C182 109.6(2) . .
C183 C18 C15 111.7(2) . .
C182 C18 C15 107.5(2) . .
C183 C18 C181 108.0(3) . .
C182 C18 C181 109.8(2) . .
C15 C18 C181 110.2(2) . .
H18A C181 H18C 107(2) . .
H18A C181 H18B 107(2) . .
H18C C181 H18B 111(2) . .
H18A C181 C18 110.0(17) . .
H18C C181 C18 108.6(17) . .
H18B C181 C18 113.3(16) . .
H18F C182 H18E 107(2) . .
H18F C182 H18D 104(2) . .
H18E C182 H18D 106(2) . .
H18F C182 C18 112.4(18) . .
H18E C182 C18 114.7(16) . .
H18D C182 C18 112.3(15) . .
H18G C183 H18I 106(2) . .
H18G C183 H18H 112(2) . .
H18I C183 H18H 103(2) . .
H18G C183 C18 108.5(17) . .
H18I C183 C18 112.4(16) . .
H18H C183 C18 114.7(16) . .
O21 C21 C26 124.4(2) . .
O21 C21 C22 113.0(2) . .
C26 C21 C22 122.5(2) . .
O22 C22 C21 112.6(2) . .
O22 C22 C23 126.6(2) . .
C21 C22 C23 120.8(2) . .
C24 C23 C22 115.1(2) . .
C24 C23 C27 124.0(2) . .
C22 C23 C27 120.9(2) . .
H24 C24 C23 117.6(15) . .
H24 C24 C25 117.5(15) . .
C23 C24 C25 124.9(2) . .
C26 C25 C24 118.6(2) . .
C26 C25 C28 120.2(2) . .
C24 C25 C28 121.2(2) . .
H26 C26 C25 122.7(13) . .
H26 C26 C21 119.2(13) . .
C25 C26 C21 118.1(3) . .
C23 C27 C273 108.8(2) . .
C23 C27 C272 110.0(2) . .
C273 C27 C272 110.2(2) . .
C23 C27 C271 111.9(2) . .
C273 C27 C271 108.2(2) . .
C272 C27 C271 107.8(2) . .
H27C C271 H27A 108(2) . .
H27C C271 H27B 111(2) . .
H27A C271 H27B 111(2) . .
H27C C271 C27 109.2(17) . .
H27A C271 C27 105.6(16) . .
H27B C271 C27 111.3(15) . .
H27F C272 H27D 108(2) . .
H27F C272 H27E 105(2) . .
H27D C272 H27E 107(2) . .
H27F C272 C27 110.0(15) . .
H27D C272 C27 115.8(17) . .
H27E C272 C27 110.5(15) . .
H27G C273 H27I 108(2) . .
H27G C273 H27H 109(2) . .
H27I C273 H27H 109(2) . .
H27G C273 C27 113.1(19) . .
H27I C273 C27 108.0(15) . .
H27H C273 C27 109.8(16) . .
C283 C28 C281 108.1(3) . .
C283 C28 C25 111.3(2) . .
C281 C28 C25 110.9(2) . .
C283 C28 C282 108.5(3) . .
C281 C28 C282 110.1(3) . .
C25 C28 C282 107.9(2) . .
H28A C281 H28B 111(2) . .
H28A C281 H28C 109(2) . .
H28B C281 H28C 103(2) . .
H28A C281 C28 111.3(18) . .
H28B C281 C28 108.5(15) . .
H28C C281 C28 114.2(17) . .
H28E C282 H28D 108(2) . .
H28E C282 H28F 107(2) . .
H28D C282 H28F 114(2) . .
H28E C282 C28 110.3(17) . .
H28D C282 C28 107.7(14) . .
H28F C282 C28 109.6(16) . .
H28G C283 H28I 106(2) . .
H28G C283 H28H 107(2) . .
H28I C283 H28H 108(2) . .
H28G C283 C28 109.5(16) . .
H28I C283 C28 113.3(19) . .
H28H C283 C28 112.4(16) . .
O31 C31 C36 124.8(2) . .
O31 C31 C32 112.7(2) . .
C36 C31 C32 122.5(2) . .
O32 C32 C31 114.8(2) . .
O32 C32 C33 124.5(2) . .
C31 C32 C33 120.7(2) . .
C34 C33 C32 115.5(2) . .
C34 C33 C37 123.3(2) . .
C32 C33 C37 121.1(2) . .
H34 C34 C33 119.2(15) . .
H34 C34 C35 116.3(16) . .
C33 C34 C35 124.5(3) . .
C36 C35 C34 117.9(2) . .
C36 C35 C38 123.3(2) . .
C34 C35 C38 118.8(2) . .
H36 C36 C31 118.1(14) . .
H36 C36 C35 123.2(14) . .
C31 C36 C35 118.7(3) . .
C371 C37 C33 111.6(2) . .
C371 C37 C373 108.8(2) . .
C33 C37 C373 110.8(2) . .
C371 C37 C372 107.3(2) . .
C33 C37 C372 108.9(2) . .
C373 C37 C372 109.3(2) . .
H37A C371 H37B 105(2) . .
H37A C371 H37C 104(2) . .
H37B C371 H37C 116(2) . .
H37A C371 C37 110.8(18) . .
H37B C371 C37 106.6(16) . .
H37C C371 C37 113.4(16) . .
H37F C372 H37E 109(2) . .
H37F C372 H37D 109(2) . .
H37E C372 H37D 108(2) . .
H37F C372 C37 111.5(17) . .
H37E C372 C37 111.3(15) . .
H37D C372 C37 108.1(15) . .
H37I C373 H37H 102(2) . .
H37I C373 H37G 107(3) . .
H37H C373 H37G 107(2) . .
H37I C373 C37 114.9(18) . .
H37H C373 C37 114.6(17) . .
H37G C373 C37 109.9(18) . .
C381 C38 C383 109.1(3) . .
C381 C38 C382 107.8(3) . .
C383 C38 C382 108.6(3) . .
C381 C38 C35 111.9(2) . .
C383 C38 C35 109.7(2) . .
C382 C38 C35 109.7(2) . .
H38A C381 H38B 112(2) . .
H38A C381 H38C 103(2) . .
H38B C381 H38C 110(3) . .
H38A C381 C38 108.4(18) . .
H38B C381 C38 112.4(18) . .
H38C C381 C38 111.3(18) . .
H38D C382 H38E 104(2) . .
H38D C382 H38F 109(3) . .
H38E C382 H38F 109(2) . .
H38D C382 C38 112.6(18) . .
H38E C382 C38 109.7(15) . .
H38F C382 C38 111.9(19) . .
H38G C383 H38I 110(3) . .
H38G C383 H38H 105(2) . .
H38I C383 H38H 110(3) . .
H38G C383 C38 109.5(18) . .
H38I C383 C38 111(2) . .
H38H C383 C38 111.4(17) . .
C46 C41 C42 120.2(4) . .
C46 C41 D41 118.5(18) . .
C42 C41 D41 121.1(18) . .
C43 C42 C41 119.5(3) . .
C43 C42 D42 119.0(19) . .
C41 C42 D42 121(2) . .
C42 C43 C44 120.1(4) . .
C42 C43 D43 120.7(17) . .
C44 C43 D43 119.2(17) . .
C45 C44 C43 120.3(4) . .
C45 C44 D44 119(2) . .
C43 C44 D44 121(2) . .
C46 C45 C44 120.5(3) . .
C46 C45 D45 120.3(18) . .
C44 C45 D45 119.1(18) . .
C45 C46 C41 119.4(3) . .
C45 C46 D46 121(2) . .
C41 C46 D46 119(2) . .
C53 C51 C52 119.9(4) 2_677 .
C53 C51 D51 121(2) 2_677 .
C52 C51 D51 119(2) . .
C53 C52 C51 120.5(4) . .
C53 C52 D52 122.3(19) . .
C51 C52 D52 117.2(19) . .
C51 C53 C52 119.6(4) 2_677 .
C51 C53 D53 116(2) 2_677 .
C52 C53 D53 124(2) . .
C63 C61 C62 119.9(3) 2_666 .
C63 C61 D61 126(2) 2_666 .
C62 C61 D61 115(2) . .
C63 C62 C61 120.2(3) . .
C63 C62 D62 122.1(19) . .
C61 C62 D62 118(2) . .
C61 C63 C62 119.9(3) 2_666 .
C61 C63 D63 117(2) 2_666 .
C62 C63 D63 123(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo O32 1.9617(17) .
Mo O11 1.9729(17) .
Mo O22 1.9827(16) .
Mo O21 1.9876(17) .
Mo O12 2.0017(16) .
Mo O31 2.0932(17) .
Mo O31 2.1113(17) 2_776
O11 C11 1.341(3) .
O12 C12 1.332(3) .
O21 C21 1.337(3) .
O22 C22 1.331(3) .
O31 C31 1.372(3) .
O31 Mo 2.1114(17) 2_776
O32 C32 1.355(3) .
C11 C16 1.389(4) .
C11 C12 1.407(3) .
C12 C13 1.412(3) .
C13 C14 1.387(4) .
C13 C17 1.529(3) .
C14 H14 0.91(2) .
C14 C15 1.420(4) .
C15 C16 1.375(3) .
C15 C18 1.533(4) .
C16 H16 0.95(3) .
C17 C172 1.532(4) .
C17 C173 1.532(4) .
C17 C171 1.534(4) .
C171 H17C 0.91(3) .
C171 H17A 0.95(3) .
C171 H17B 0.98(3) .
C172 H17D 0.93(3) .
C172 H17F 0.95(3) .
C172 H17E 1.03(3) .
C173 H17I 0.88(3) .
C173 H17H 0.96(3) .
C173 H17G 1.01(3) .
C18 C183 1.524(4) .
C18 C182 1.524(4) .
C18 C181 1.535(4) .
C181 H18A 0.97(3) .
C181 H18C 0.97(3) .
C181 H18B 1.01(3) .
C182 H18F 0.94(3) .
C182 H18E 0.98(3) .
C182 H18D 1.04(3) .
C183 H18G 0.95(3) .
C183 H18I 1.01(3) .
C183 H18H 1.03(3) .
C21 C26 1.394(3) .
C21 C22 1.400(4) .
C22 C23 1.414(3) .
C23 C24 1.385(3) .
C23 C27 1.530(4) .
C24 H24 1.02(3) .
C24 C25 1.419(4) .
C25 C26 1.383(4) .
C25 C28 1.537(3) .
C26 H26 0.97(2) .
C27 C273 1.534(4) .
C27 C272 1.535(4) .
C27 C271 1.537(4) .
C271 H27C 0.96(3) .
C271 H27A 1.02(3) .
C271 H27B 1.04(3) .
C272 H27F 0.98(3) .
C272 H27D 0.99(3) .
C272 H27E 1.00(3) .
C273 H27G 0.95(3) .
C273 H27I 0.99(3) .
C273 H27H 0.99(3) .
C28 C283 1.528(4) .
C28 C281 1.534(4) .
C28 C282 1.538(4) .
C281 H28A 0.92(3) .
C281 H28B 1.04(3) .
C281 H28C 1.04(3) .
C282 H28E 0.95(3) .
C282 H28D 1.04(3) .
C282 H28F 1.06(3) .
C283 H28G 0.98(3) .
C283 H28I 0.99(3) .
C283 H28H 1.04(3) .
C31 C36 1.383(4) .
C31 C32 1.387(3) .
C32 C33 1.402(3) .
C33 C34 1.391(4) .
C33 C37 1.533(4) .
C34 H34 0.95(3) .
C34 C35 1.407(4) .
C35 C36 1.388(4) .
C35 C38 1.534(4) .
C36 H36 0.93(2) .
C37 C371 1.529(4) .
C37 C373 1.534(4) .
C37 C372 1.535(4) .
C371 H37A 0.97(3) .
C371 H37B 1.01(3) .
C371 H37C 1.03(3) .
C372 H37F 0.97(3) .
C372 H37E 1.00(3) .
C372 H37D 1.01(3) .
C373 H37I 0.95(3) .
C373 H37H 0.99(3) .
C373 H37G 0.99(3) .
C38 C381 1.528(4) .
C38 C383 1.529(4) .
C38 C382 1.533(4) .
C381 H38A 0.93(3) .
C381 H38B 0.98(3) .
C381 H38C 1.01(3) .
C382 H38D 0.97(3) .
C382 H38E 0.98(3) .
C382 H38F 0.99(3) .
C383 H38G 0.95(3) .
C383 H38I 0.96(4) .
C383 H38H 0.98(3) .
C41 C46 1.388(5) .
C41 C42 1.391(5) .
C41 D41 0.97(3) .
C42 C43 1.367(5) .
C42 D42 0.98(3) .
C43 C44 1.379(5) .
C43 D43 0.98(3) .
C44 C45 1.376(5) .
C44 D44 0.91(3) .
C45 C46 1.365(5) .
C45 D45 0.94(3) .
C46 D46 0.96(3) .
C51 C53 1.372(5) 2_677
C51 C52 1.386(5) .
C51 D51 0.98(4) .
C52 C53 1.377(5) .
C52 D52 1.01(3) .
C53 C51 1.372(5) 2_677
C53 D53 1.08(4) .
C61 C63 1.369(5) 2_666
C61 C62 1.387(5) .
C61 D61 0.91(3) .
C62 C63 1.374(5) .
C62 D62 0.91(3) .
C63 C61 1.369(5) 2_666
C63 D63 0.94(3) .
