#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/45/4124570.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_4124570
loop_
_publ_author_name
'Curado, Natalia'
'Carrasco, Mario'
'Álvarez, Eleuterio'
'Maya, Celia'
'Peloso, Riccardo'
'Rodríguez, Amor'
'López-Serrano, Joaquín'
'Carmona, Ernesto'
_publ_section_title
;
 Lithium Di- and Trimethyl Dimolybdenum(II) Complexes with Mo-Mo Quadruple
 Bonds and Bridging Methyl Groups.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12378
_journal_page_last               12387
_journal_paper_doi               10.1021/jacs.5b07899
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C53 H79 Mo2 N4, C16 H32 Li O4'
_chemical_formula_sum            'C69 H111 Li Mo2 N4 O4'
_chemical_formula_weight         1259.44
_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                 114.1710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   45.402(3)
_cell_length_b                   12.1781(9)
_cell_length_c                   27.374(2)
_cell_measurement_reflns_used    5381
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.23
_cell_volume                     13808.4(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60299
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.410
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA. 
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5376.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.564
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13662
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0757P)²+49.0653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2047
_reflns_number_gt                8666
_reflns_number_total             13662
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b07899_si_002.cif
_cod_data_source_block           4c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        13808.5(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4124570
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 0.004999(15) 0.01939(4) 0.03970(2) 0.04642(18) Uani 1 1 d . . .
N1 N 0.02011(11) -0.1461(4) 0.06637(17) 0.0400(12) Uani 1 1 d . . .
N2 N -0.00558(12) 0.1925(4) 0.02204(18) 0.0401(12) Uani 1 1 d . . .
C1B C -0.0453(3) -0.0283(11) -0.0016(5) 0.044(3) Uani 0.50 1 d PD . 1
H1B1 H -0.050(3) -0.046(8) -0.0388(15) 0.065 Uiso 0.50 1 d PD A 1
H1B2 H -0.060(2) 0.030(6) -0.001(4) 0.065 Uiso 0.50 1 d PD B 1
H1B3 H -0.049(3) -0.094(5) 0.016(4) 0.065 Uiso 0.50 1 d PD C 1
C1T C 0.0589(3) 0.0754(10) 0.0966(5) 0.047(3) Uani 0.50 1 d P . 1
H1T1 H 0.0680 0.0243 0.1268 0.070 Uiso 0.50 1 calc PR . 1
H1T2 H 0.0585 0.1496 0.1102 0.070 Uiso 0.50 1 calc PR . 1
H1T3 H 0.0723 0.0750 0.0762 0.070 Uiso 0.50 1 calc PR . 1
C2T C -0.0480(3) -0.0097(11) 0.0364(5) 0.052(3) Uani 0.50 1 d P . 2
H2T1 H -0.0637 0.0338 0.0072 0.078 Uiso 0.50 1 calc PR . 2
H2T2 H -0.0484 0.0129 0.0704 0.078 Uiso 0.50 1 calc PR . 2
H2T3 H -0.0536 -0.0877 0.0302 0.078 Uiso 0.50 1 calc PR . 2
C1 C 0.03739(15) -0.1829(5) 0.1209(2) 0.0412(14) Uani 1 1 d . . .
C2 C 0.07137(17) -0.1959(6) 0.1425(3) 0.0557(18) Uani 1 1 d . . .
C3 C 0.08681(19) -0.2263(8) 0.1967(3) 0.076(2) Uani 1 1 d . . .
H3 H 0.1096 -0.2345 0.2123 0.091 Uiso 1 1 calc R . .
C4 C 0.0702(2) -0.2443(8) 0.2277(3) 0.088(3) Uani 1 1 d . . .
H4 H 0.0813 -0.2640 0.2643 0.105 Uiso 1 1 calc R . .
C5 C 0.0378(2) -0.2338(7) 0.2058(3) 0.068(2) Uani 1 1 d . . .
H5 H 0.0264 -0.2474 0.2276 0.081 Uiso 1 1 calc R . .
C6 C 0.02036(17) -0.2039(5) 0.1526(2) 0.0493(16) Uani 1 1 d . . .
C7 C 0.09104(17) -0.1793(6) 0.1103(3) 0.0610(19) Uani 1 1 d . . .
H7 H 0.0767 -0.1480 0.0747 0.073 Uiso 1 1 calc R . .
C8 C 0.1190(3) -0.1019(14) 0.1373(5) 0.188(8) Uani 1 1 d . . .
H8A H 0.1110 -0.0322 0.1450 0.281 Uiso 1 1 calc R . .
H8B H 0.1300 -0.0887 0.1136 0.281 Uiso 1 1 calc R . .
H8C H 0.1342 -0.1347 0.1709 0.281 Uiso 1 1 calc R . .
C9 C 0.1047(3) -0.2888(10) 0.1013(4) 0.125(4) Uani 1 1 d . . .
H9A H 0.1149 -0.3280 0.1354 0.188 Uiso 1 1 calc R . .
H9B H 0.1208 -0.2749 0.0868 0.188 Uiso 1 1 calc R . .
H9C H 0.0872 -0.3336 0.0759 0.188 Uiso 1 1 calc R . .
C10 C -0.01618(17) -0.1936(6) 0.1313(3) 0.0556(17) Uani 1 1 d . . .
H10 H -0.0251 -0.1803 0.0918 0.067 Uiso 1 1 calc R . .
C11 C -0.0248(2) -0.0958(8) 0.1579(5) 0.112(4) Uani 1 1 d . . .
H11A H -0.0162 -0.1079 0.1967 0.168 Uiso 1 1 calc R . .
H11B H -0.0483 -0.0880 0.1436 0.168 Uiso 1 1 calc R . .
H11C H -0.0153 -0.0288 0.1506 0.168 Uiso 1 1 calc R . .
C12 C -0.0322(2) -0.2967(7) 0.1416(3) 0.086(3) Uani 1 1 d . . .
H12A H -0.0269 -0.3602 0.1246 0.129 Uiso 1 1 calc R . .
H12B H -0.0556 -0.2865 0.1265 0.129 Uiso 1 1 calc R . .
H12C H -0.0242 -0.3094 0.1803 0.129 Uiso 1 1 calc R . .
C13 C 0.01673(14) -0.2199(5) 0.0290(2) 0.0394(14) Uani 1 1 d . . .
H13 H 0.0224 -0.2941 0.0391 0.047 Uiso 1 1 calc R . .
C14 C 0.00337(16) 0.2822(5) 0.0601(2) 0.0426(15) Uani 1 1 d . . .
C15 C -0.0151(2) 0.3027(6) 0.0898(3) 0.064(2) Uani 1 1 d . . .
C16 C -0.0061(2) 0.3899(6) 0.1257(3) 0.074(2) Uani 1 1 d . . .
H16 H -0.0186 0.4062 0.1454 0.088 Uiso 1 1 calc R . .
C17 C 0.0203(2) 0.4527(7) 0.1334(3) 0.081(3) Uani 1 1 d . . .
H17 H 0.0265 0.5098 0.1593 0.097 Uiso 1 1 calc R . .
C18 C 0.03763(18) 0.4342(6) 0.1044(3) 0.063(2) Uani 1 1 d . . .
H18 H 0.0557 0.4798 0.1097 0.076 Uiso 1 1 calc R . .
C19 C 0.02964(16) 0.3483(5) 0.0660(2) 0.0489(16) Uani 1 1 d . . .
C20 C -0.0465(2) 0.2414(7) 0.0796(4) 0.086(3) Uani 1 1 d . . .
H20 H -0.0470 0.1736 0.0587 0.104 Uiso 1 1 calc R . .
C21 C -0.0489(3) 0.2067(8) 0.1315(4) 0.102(3) Uani 1 1 d . . .
H21A H -0.0283 0.1746 0.1559 0.152 Uiso 1 1 calc R . .
H21B H -0.0661 0.1521 0.1234 0.152 Uiso 1 1 calc R . .
H21C H -0.0538 0.2710 0.1484 0.152 Uiso 1 1 calc R . .
C22 C -0.0752(2) 0.3093(13) 0.0472(5) 0.170(7) Uani 1 1 d . . .
H22A H -0.0740 0.3798 0.0652 0.256 Uiso 1 1 calc R . .
H22B H -0.0949 0.2705 0.0435 0.256 Uiso 1 1 calc R . .
H22C H -0.0755 0.3222 0.0117 0.256 Uiso 1 1 calc R . .
C23 C 0.05021(16) 0.3303(6) 0.0354(3) 0.0564(18) Uani 1 1 d . . .
H23 H 0.0437 0.2594 0.0153 0.068 Uiso 1 1 calc R . .
C24 C 0.0451(2) 0.4237(7) -0.0050(3) 0.093(3) Uani 1 1 d . . .
H24A H 0.0225 0.4246 -0.0309 0.139 Uiso 1 1 calc R . .
H24B H 0.0591 0.4120 -0.0239 0.139 Uiso 1 1 calc R . .
H24C H 0.0505 0.4940 0.0140 0.139 Uiso 1 1 calc R . .
C25 C 0.0858(2) 0.3239(11) 0.0730(4) 0.125(5) Uani 1 1 d . . .
H25A H 0.0932 0.3963 0.0889 0.187 Uiso 1 1 calc R . .
H25B H 0.0983 0.3005 0.0530 0.187 Uiso 1 1 calc R . .
H25C H 0.0887 0.2707 0.1015 0.187 Uiso 1 1 calc R . .
Mo2 Mo 0.237043(15) 0.81696(5) 0.47795(2) 0.05094(19) Uani 1 1 d . . .
N3 N 0.26259(11) 0.8176(4) 0.42668(18) 0.0361(11) Uani 1 1 d . . .
N4 N 0.21045(11) 0.8359(4) 0.52720(18) 0.0387(11) Uani 1 1 d . . .
C2B C 0.2140(4) 0.6613(12) 0.4482(6) 0.059(4) Uani 0.50 1 d PD . 1
H2B1 H 0.1919(11) 0.660(11) 0.447(4) 0.089 Uiso 0.50 1 d PD D 1
H2B2 H 0.227(2) 0.603(8) 0.473(4) 0.089 Uiso 0.50 1 d PD E 1
H2B3 H 0.213(3) 0.646(10) 0.413(2) 0.089 Uiso 0.50 1 d PD F 1
C3T C 0.2607(4) 0.9950(11) 0.5119(6) 0.061(4) Uani 0.50 1 d P . 1
H3T1 H 0.2453 1.0389 0.5205 0.092 Uiso 0.50 1 calc PR . 1
H3T2 H 0.2656 1.0330 0.4847 0.092 Uiso 0.50 1 calc PR . 1
H3T3 H 0.2805 0.9849 0.5443 0.092 Uiso 0.50 1 calc PR . 1
C4T C 0.1916(3) 0.7143(13) 0.4105(5) 0.058(4) Uani 0.50 1 d P . 2
H4T1 H 0.1995 0.6692 0.3888 0.087 Uiso 0.50 1 calc PR . 2
H4T2 H 0.1754 0.7661 0.3873 0.087 Uiso 0.50 1 calc PR . 2
H4T3 H 0.1818 0.6667 0.4287 0.087 Uiso 0.50 1 calc PR . 2
C26 C 0.26098(16) 0.8998(5) 0.3878(2) 0.0435(15) Uani 1 1 d . . .
C27 C 0.23625(18) 0.8973(6) 0.3368(3) 0.0586(19) Uani 1 1 d . . .
C28 C 0.2344(2) 0.9811(8) 0.3005(3) 0.078(3) Uani 1 1 d . . .
H28 H 0.2174 0.9807 0.2657 0.093 Uiso 1 1 calc R . .
C29 C 0.2567(3) 1.0625(9) 0.3146(4) 0.096(3) Uani 1 1 d . . .
H29 H 0.2549 1.1191 0.2897 0.115 Uiso 1 1 calc R . .
C30 C 0.2816(2) 1.0649(7) 0.3640(4) 0.080(3) Uani 1 1 d . . .
H30 H 0.2971 1.1224 0.3732 0.096 Uiso 1 1 calc R . .
C31 C 0.28435(17) 0.9821(6) 0.4010(3) 0.0537(17) Uani 1 1 d . . .
C32 C 0.2115(2) 0.8059(7) 0.3178(3) 0.081(3) Uani 1 1 d . . .
H32 H 0.2170 0.7498 0.3469 0.097 Uiso 1 1 calc R . .
C33 C 0.1773(2) 0.8463(11) 0.3037(6) 0.153(6) Uani 1 1 d . . .
H33A H 0.1740 0.8570 0.3366 0.230 Uiso 1 1 calc R . .
H33B H 0.1618 0.7919 0.2810 0.230 Uiso 1 1 calc R . .
H33C H 0.1740 0.9162 0.2844 0.230 Uiso 1 1 calc R . .
C34 C 0.2110(4) 0.7499(10) 0.2677(5) 0.163(6) Uani 1 1 d . . .
H34A H 0.2051 0.8036 0.2385 0.244 Uiso 1 1 calc R . .
H34B H 0.1951 0.6903 0.2572 0.244 Uiso 1 1 calc R . .
H34C H 0.2324 0.7199 0.2750 0.244 Uiso 1 1 calc R . .
C35 C 0.31345(19) 0.9878(6) 0.4550(3) 0.072(2) Uani 1 1 d . . .
H35 H 0.3108 0.9294 0.4785 0.086 Uiso 1 1 calc R . .
C36 C 0.3168(4) 1.0949(9) 0.4830(6) 0.216(10) Uani 1 1 d . . .
H36A H 0.3150 1.1550 0.4581 0.325 Uiso 1 1 calc R . .
H36B H 0.3379 1.0984 0.5134 0.325 Uiso 1 1 calc R . .
H36C H 0.2997 1.1020 0.4958 0.325 Uiso 1 1 calc R . .
C37 C 0.3447(2) 0.9653(12) 0.4492(6) 0.156(6) Uani 1 1 d . . .
H37A H 0.3469 1.0170 0.4234 0.234 Uiso 1 1 calc R . .
H37B H 0.3445 0.8900 0.4364 0.234 Uiso 1 1 calc R . .
H37C H 0.3630 0.9744 0.4840 0.234 Uiso 1 1 calc R . .
C38 C 0.28408(14) 0.7388(5) 0.4350(2) 0.0365(13) Uani 1 1 d . . .
H38 H 0.2959 0.7356 0.4133 0.044 Uiso 1 1 calc R . .
C39 C 0.19044(16) 0.9262(5) 0.5275(3) 0.0448(15) Uani 1 1 d . . .
C40 C 0.2028(2) 1.0098(5) 0.5658(3) 0.0611(19) Uani 1 1 d . . .
C41 C 0.1834(2) 1.0977(7) 0.5656(4) 0.081(3) Uani 1 1 d . . .
H41 H 0.1919 1.1539 0.5917 0.098 Uiso 1 1 calc R . .
C42 C 0.1523(3) 1.1045(7) 0.5286(4) 0.088(3) Uani 1 1 d . . .
H42 H 0.1394 1.1651 0.5293 0.106 Uiso 1 1 calc R . .
C43 C 0.1396(2) 1.0256(8) 0.4906(4) 0.083(3) Uani 1 1 d . . .
H43 H 0.1180 1.0320 0.4649 0.099 Uiso 1 1 calc R . .
C44 C 0.15853(16) 0.9334(6) 0.4890(3) 0.0573(18) Uani 1 1 d . . .
C45 C 0.2368(2) 1.0091(7) 0.6083(4) 0.084(3) Uani 1 1 d . . .
H45 H 0.2481 0.9453 0.6004 0.101 Uiso 1 1 calc R . .
C46 C 0.2387(3) 0.9926(13) 0.6634(4) 0.177(7) Uani 1 1 d . . .
H46A H 0.2338 1.0619 0.6767 0.266 Uiso 1 1 calc R . .
H46B H 0.2605 0.9684 0.6871 0.266 Uiso 1 1 calc R . .
H46C H 0.2230 0.9366 0.6626 0.266 Uiso 1 1 calc R . .
C47 C 0.2565(3) 1.1148(10) 0.6076(8) 0.233(11) Uani 1 1 d . . .
H47A H 0.2474 1.1784 0.6185 0.350 Uiso 1 1 calc R . .
H47B H 0.2552 1.1266 0.5714 0.350 Uiso 1 1 calc R . .
H47C H 0.2791 1.1053 0.6326 0.350 Uiso 1 1 calc R . .
C48 C 0.14316(19) 0.8428(7) 0.4496(4) 0.078(2) Uani 1 1 d . . .
H48 H 0.1609 0.7944 0.4492 0.094 Uiso 1 1 calc R . .
C49 C 0.1217(3) 0.7735(10) 0.4677(5) 0.158(6) Uani 1 1 d . . .
H49A H 0.1347 0.7418 0.5029 0.237 Uiso 1 1 calc R . .
H49B H 0.1120 0.7144 0.4418 0.237 Uiso 1 1 calc R . .
H49C H 0.1047 0.8196 0.4700 0.237 Uiso 1 1 calc R . .
C50 C 0.1243(2) 0.8842(8) 0.3926(4) 0.095(3) Uani 1 1 d . . .
H50A H 0.1063 0.9302 0.3915 0.143 Uiso 1 1 calc R . .
H50B H 0.1159 0.8215 0.3684 0.143 Uiso 1 1 calc R . .
H50C H 0.1386 0.9276 0.3814 0.143 Uiso 1 1 calc R . .
Li1 Li 0.3662(4) 0.2201(13) 0.7172(6) 0.087(4) Uani 1 1 d . . .
O1A O 0.40289(15) 0.3121(5) 0.7455(2) 0.0908(19) Uani 0.65(2) 1 d P G 1
C51A C 0.4365(4) 0.2715(16) 0.7787(10) 0.133(10) Uani 0.65(2) 1 d P G 1
H51A H 0.4386 0.2520 0.8151 0.160 Uiso 0.65(2) 1 calc PR G 1
H51B H 0.4411 0.2051 0.7621 0.160 Uiso 0.65(2) 1 calc PR G 1
C52A C 0.4578(7) 0.353(3) 0.7817(14) 0.164(14) Uani 0.65(2) 1 d P G 1
H52A H 0.4701 0.3745 0.8195 0.196 Uiso 0.65(2) 1 calc PR G 1
H52B H 0.4734 0.3255 0.7676 0.196 Uiso 0.65(2) 1 calc PR G 1
C53A C 0.4426(16) 0.435(4) 0.755(2) 0.16(3) Uani 0.65(2) 1 d P G 1
H53A H 0.4502 0.4510 0.7261 0.191 Uiso 0.65(2) 1 calc PR G 1
H53B H 0.4471 0.5003 0.7781 0.191 Uiso 0.65(2) 1 calc PR G 1
C54A C 0.4082(3) 0.4136(10) 0.7305(5) 0.140(5) Uani 0.65(2) 1 d P G 1
H54A H 0.3967 0.4693 0.7425 0.168 Uiso 0.65(2) 1 calc PR G 1
H54B H 0.3999 0.4175 0.6910 0.168 Uiso 0.65(2) 1 calc PR G 1
O1B O 0.40289(15) 0.3121(5) 0.7455(2) 0.0908(19) Uani 0.35(2) 1 d P G 2
C51B C 0.4204(8) 0.320(3) 0.8036(12) 0.100(11) Uiso 0.35(2) 1 d P G 2
H51C H 0.4289 0.2468 0.8191 0.120 Uiso 0.35(2) 1 calc PR G 2
H51D H 0.4062 0.3475 0.8202 0.120 Uiso 0.35(2) 1 calc PR G 2
C52B C 0.4471(7) 0.397(2) 0.8122(10) 0.079(9) Uiso 0.35(2) 1 d P G 2
H52C H 0.4683 0.3594 0.8266 0.095 Uiso 0.35(2) 1 calc PR G 2
H52D H 0.4475 0.4574 0.8367 0.095 Uiso 0.35(2) 1 calc PR G 2
C53B C 0.438(3) 0.440(9) 0.754(4) 0.17(5) Uiso 0.35(2) 1 d P G 2
H53C H 0.4409 0.5203 0.7531 0.209 Uiso 0.35(2) 1 calc PR G 2
H53D H 0.4509 0.4030 0.7369 0.209 Uiso 0.35(2) 1 calc PR G 2
C54B C 0.4082(3) 0.4136(10) 0.7305(5) 0.140(5) Uani 0.35(2) 1 d P G 2
H54C H 0.4013 0.4151 0.6912 0.168 Uiso 0.35(2) 1 calc PR G 2
H54D H 0.3950 0.4679 0.7397 0.168 Uiso 0.35(2) 1 calc PR G 2
O2 O 0.33606(15) 0.2809(5) 0.6523(2) 0.0869(17) Uani 1 1 d . G .
C55 C 0.3373(3) 0.2861(13) 0.6024(5) 0.159(6) Uani 1 1 d . . .
H55A H 0.3432 0.2135 0.5927 0.191 Uiso 1 1 calc R G .
H55B H 0.3537 0.3403 0.6030 0.191 Uiso 1 1 calc R . .
C56 C 0.3042(3) 0.3200(9) 0.5620(4) 0.121(4) Uani 1 1 d . G .
H56A H 0.3052 0.3579 0.5307 0.145 Uiso 1 1 calc R . .
H56B H 0.2892 0.2570 0.5497 0.145 Uiso 1 1 calc R . .
C57 C 0.2959(3) 0.3934(9) 0.5953(5) 0.122(4) Uani 1 1 d . . .
H57A H 0.2722 0.3976 0.5828 0.147 Uiso 1 1 calc R G .
H57B H 0.3042 0.4679 0.5939 0.147 Uiso 1 1 calc R . .
C58 C 0.3106(3) 0.3505(9) 0.6505(4) 0.108(3) Uani 1 1 d . G .
H58A H 0.3191 0.4113 0.6765 0.130 Uiso 1 1 calc R . .
H58B H 0.2946 0.3088 0.6589 0.130 Uiso 1 1 calc R . .
O3A O 0.3482(3) 0.2376(12) 0.7720(4) 0.087(4) Uani 0.602(13) 1 d P G 1
C59A C 0.3512(3) 0.3339(12) 0.8046(5) 0.074(4) Uani 0.602(13) 1 d P G 1
H59A H 0.3416 0.3983 0.7815 0.089 Uiso 0.602(13) 1 calc PR G 1
H59B H 0.3743 0.3496 0.8267 0.089 Uiso 0.602(13) 1 calc PR G 1
C60A C 0.3344(4) 0.3123(16) 0.8387(7) 0.098(6) Uani 0.602(13) 1 d P G 1
H60A H 0.3252 0.3802 0.8465 0.117 Uiso 0.602(13) 1 calc PR G 1
H60B H 0.3487 0.2771 0.8728 0.117 Uiso 0.602(13) 1 calc PR G 1
C61A C 0.3086(5) 0.235(3) 0.8041(9) 0.149(11) Uani 0.602(13) 1 d P G 1
H61A H 0.3018 0.1866 0.8265 0.179 Uiso 0.602(13) 1 calc PR G 1
H61B H 0.2896 0.2772 0.7798 0.179 Uiso 0.602(13) 1 calc PR G 1
C62A C 0.3214(7) 0.174(3) 0.7747(9) 0.154(13) Uani 0.602(13) 1 d P G 1
H62A H 0.3047 0.1601 0.7383 0.185 Uiso 0.602(13) 1 calc PR G 1
H62B H 0.3293 0.1023 0.7924 0.185 Uiso 0.602(13) 1 calc PR G 1
O3B O 0.3450(6) 0.168(3) 0.7603(10) 0.131(10) Uiso 0.398(13) 1 d P G 2
C59B C 0.3326(15) 0.234(5) 0.782(2) 0.15(2) Uiso 0.398(13) 1 d P G 2
H59C H 0.3131 0.2699 0.7549 0.185 Uiso 0.398(13) 1 calc PR G 2
H59D H 0.3482 0.2921 0.8022 0.185 Uiso 0.398(13) 1 calc PR G 2
C60B C 0.3237(13) 0.163(4) 0.820(2) 0.167(18) Uiso 0.398(13) 1 d P G 2
H60C H 0.3006 0.1689 0.8133 0.201 Uiso 0.398(13) 1 calc PR G 2
H60D H 0.3376 0.1766 0.8581 0.201 Uiso 0.398(13) 1 calc PR G 2
C61B C 0.3317(18) 0.056(7) 0.799(3) 0.31(4) Uiso 0.398(13) 1 d P G 2
H61C H 0.3343 0.0004 0.8271 0.377 Uiso 0.398(13) 1 calc PR G 2
H61D H 0.3117 0.0352 0.7678 0.377 Uiso 0.398(13) 1 calc PR G 2
C62B C 0.3588(12) 0.033(4) 0.782(2) 0.20(2) Uiso 0.398(13) 1 d P G 2
H62C H 0.3545 -0.0225 0.7537 0.245 Uiso 0.398(13) 1 calc PR G 2
H62D H 0.3807 0.0270 0.8113 0.245 Uiso 0.398(13) 1 calc PR G 2
O4 O 0.3779(2) 0.0780(6) 0.7030(4) 0.147(4) Uani 1 1 d D G .
C64 C 0.4150(5) 0.024(2) 0.6854(14) 0.37(3) Uani 1 1 d D G .
H64A H 0.4204 0.0976 0.6766 0.440 Uiso 1 1 calc R . .
H64B H 0.4333 -0.0268 0.6912 0.440 Uiso 1 1 calc R . .
C63 C 0.4063(9) 0.027(3) 0.7356(10) 0.91(9) Uani 1 1 d D . .
H63A H 0.4032 -0.0468 0.7484 1.090 Uiso 1 1 calc R G .
H63B H 0.4209 0.0727 0.7655 1.090 Uiso 1 1 calc R . .
C66 C 0.3597(4) 0.0017(15) 0.6669(9) 0.225(11) Uani 1 1 d D . .
H66A H 0.3392 0.0319 0.6403 0.270 Uiso 1 1 calc R G .
H66B H 0.3556 -0.0646 0.6841 0.270 Uiso 1 1 calc R . .
C65 C 0.3851(7) -0.017(2) 0.6439(7) 0.259(13) Uani 1 1 d D G .
H65A H 0.3869 -0.0965 0.6371 0.311 Uiso 1 1 calc R . .
H65B H 0.3794 0.0236 0.6100 0.311 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'
Li Li -0.0003 0.0001 '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'
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
Mo1 Mo1 N1 92.55(13) 5 .
Mo1 Mo1 N2 93.09(12) 5 .
N1 Mo1 N2 173.00(17) . .
Mo1 Mo1 C1B 70.3(4) 5 .
N1 Mo1 C1B 92.7(4) . .
N2 Mo1 C1B 93.1(4) . .
Mo1 Mo1 C2T 98.1(3) 5 .
N1 Mo1 C2T 92.9(3) . .
N2 Mo1 C2T 90.5(4) . .
C1B Mo1 C2T 27.8(4) . .
Mo1 Mo1 C1T 118.0(3) 5 .
N1 Mo1 C1T 87.0(3) . .
N2 Mo1 C1T 86.7(3) . .
C1B Mo1 C1T 171.7(5) . .
C2T Mo1 C1T 143.9(5) . .
Mo1 Mo1 C1B 56.5(3) 5 5
N1 Mo1 C1B 89.8(3) . 5
N2 Mo1 C1B 89.9(3) . 5
C1B Mo1 C1B 126.8(3) . 5
C2T Mo1 C1B 154.6(4) . 5
C1T Mo1 C1B 61.5(4) . 5
C13 N1 C1 115.5(5) . .
C13 N1 Mo1 116.9(4) . .
C1 N1 Mo1 127.0(4) . .
C13 N2 C14 116.4(5) 5 .
C13 N2 Mo1 115.8(4) 5 .
C14 N2 Mo1 126.9(3) . .
Mo1 C1B Mo1 53.2(3) . 5
Mo1 C1B H1B1 109(6) . .
Mo1 C1B H1B1 56(6) 5 .
Mo1 C1B H1B2 112(7) . .
Mo1 C1B H1B2 128(6) 5 .
H1B1 C1B H1B2 109(2) . .
Mo1 C1B H1B3 108(7) . .
Mo1 C1B H1B3 124(6) 5 .
H1B1 C1B H1B3 109(2) . .
H1B2 C1B H1B3 109(2) . .
Mo1 C1T H1T1 109.5 . .
Mo1 C1T H1T2 109.5 . .
Mo1 C1T H1T3 109.5 . .
Mo1 C2T H1B2 95(5) . .
Mo1 C2T H1B3 89(5) . .
H1B2 C2T H1B3 92(5) . .
Mo1 C2T H2T1 109.5 . .
Mo1 C2T H2T2 109.5 . .
H2T1 C2T H2T2 109.5 . .
Mo1 C2T H2T3 109.5 . .
H2T1 C2T H2T3 109.5 . .
H2T2 C2T H2T3 109.5 . .
C6 C1 C2 120.2(5) . .
C6 C1 N1 119.5(5) . .
C2 C1 N1 120.3(6) . .
C3 C2 C1 117.2(7) . .
C3 C2 C7 119.7(6) . .
C1 C2 C7 123.1(6) . .
C4 C3 C2 122.3(7) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
C5 C4 C3 119.2(7) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 122.8(7) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C5 C6 C1 118.2(6) . .
C5 C6 C10 119.1(6) . .
C1 C6 C10 122.7(5) . .
C2 C7 C8 112.3(7) . .
C2 C7 C9 110.8(7) . .
C8 C7 C9 107.8(9) . .
C2 C7 H7 108.6 . .
C8 C7 H7 108.6 . .
C9 C7 H7 108.6 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C11 109.4(6) . .
C6 C10 C12 112.7(6) . .
C11 C10 C12 108.6(7) . .
C6 C10 H10 108.7 . .
C11 C10 H10 108.7 . .
C12 C10 H10 108.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 N1 121.3(5) 5 .
N2 C13 H13 119.3 5 .
N1 C13 H13 119.3 . .
C19 C14 C15 121.0(6) . .
C19 C14 N2 119.6(6) . .
C15 C14 N2 119.4(6) . .
C16 C15 C14 118.1(8) . .
C16 C15 C20 119.0(8) . .
C14 C15 C20 122.6(6) . .
C17 C16 C15 121.5(8) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
C18 C17 C16 120.3(7) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 C19 121.7(8) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
C14 C19 C18 117.3(7) . .
C14 C19 C23 123.3(6) . .
C18 C19 C23 119.3(6) . .
C22 C20 C21 109.2(9) . .
C22 C20 C15 111.1(8) . .
C21 C20 C15 112.4(8) . .
C22 C20 H20 108.0 . .
C21 C20 H20 108.0 . .
C15 C20 H20 108.0 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C19 C23 C25 111.0(6) . .
C19 C23 C24 110.3(7) . .
C25 C23 C24 109.4(7) . .
C19 C23 H23 108.7 . .
C25 C23 H23 108.7 . .
C24 C23 H23 108.7 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
Mo2 Mo2 N3 93.05(12) 7_566 .
Mo2 Mo2 C2B 66.6(4) 7_566 .
N3 Mo2 C2B 93.8(4) . .
Mo2 Mo2 N4 92.83(12) 7_566 .
N3 Mo2 N4 173.49(17) . .
C2B Mo2 N4 91.1(4) . .
Mo2 Mo2 C2B 58.2(4) 7_566 7_566
N3 Mo2 C2B 89.2(4) . 7_566
C2B Mo2 C2B 124.8(3) . 7_566
N4 Mo2 C2B 91.5(4) . 7_566
Mo2 Mo2 C3T 114.9(4) 7_566 .
N3 Mo2 C3T 88.6(4) . .
C2B Mo2 C3T 177.2(5) . .
N4 Mo2 C3T 86.4(4) . .
C2B Mo2 C3T 56.7(5) 7_566 .
Mo2 Mo2 C4T 97.9(4) 7_566 .
N3 Mo2 C4T 91.3(4) . .
C2B Mo2 C4T 31.3(5) . .
N4 Mo2 C4T 90.6(4) . .
C2B Mo2 C4T 156.1(5) 7_566 .
C3T Mo2 C4T 147.2(5) . .
C38 N3 C26 116.3(5) . .
C38 N3 Mo2 116.2(4) . .
C26 N3 Mo2 127.2(4) . .
C38 N4 C39 116.2(5) 7_566 .
C38 N4 Mo2 116.2(4) 7_566 .
C39 N4 Mo2 127.3(4) . .
Mo2 C2B Mo2 55.2(3) . 7_566
Mo2 C2B H2B1 111(8) . .
Mo2 C2B H2B1 129(7) 7_566 .
Mo2 C2B H2B2 108(8) . .
Mo2 C2B H2B2 53(8) 7_566 .
H2B1 C2B H2B2 108(2) . .
Mo2 C2B H2B3 111(8) . .
Mo2 C2B H2B3 121(7) 7_566 .
H2B1 C2B H2B3 109(2) . .
H2B2 C2B H2B3 109(2) . .
Mo2 C3T H3T1 109.5 . .
Mo2 C3T H3T2 109.5 . .
Mo2 C3T H3T3 109.5 . .
Mo2 C4T H2B1 87(5) . .
Mo2 C4T H2B3 84(5) . .
H2B1 C4T H2B3 81(4) . .
Mo2 C4T H4T1 109.5 . .
Mo2 C4T H4T2 109.5 . .
H4T1 C4T H4T2 109.5 . .
Mo2 C4T H4T3 109.5 . .
H4T1 C4T H4T3 109.5 . .
H4T2 C4T H4T3 109.5 . .
C27 C26 C31 119.5(6) . .
C27 C26 N3 120.2(6) . .
C31 C26 N3 120.3(5) . .
C26 C27 C28 119.1(8) . .
C26 C27 C32 122.8(6) . .
C28 C27 C32 118.1(7) . .
C29 C28 C27 120.6(8) . .
C29 C28 H28 119.7 . .
C27 C28 H28 119.7 . .
C28 C29 C30 121.3(8) . .
C28 C29 H29 119.4 . .
C30 C29 H29 119.4 . .
C29 C30 C31 119.6(9) . .
C29 C30 H30 120.2 . .
C31 C30 H30 120.2 . .
C26 C31 C30 119.8(7) . .
C26 C31 C35 123.3(6) . .
C30 C31 C35 116.9(7) . .
C27 C32 C34 112.0(9) . .
C27 C32 C33 112.7(7) . .
C34 C32 C33 106.1(9) . .
C27 C32 H32 108.6 . .
C34 C32 H32 108.6 . .
C33 C32 H32 108.6 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C32 C34 H34A 109.5 . .
C32 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C32 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C36 C35 C37 108.1(11) . .
C36 C35 C31 113.7(7) . .
C37 C35 C31 111.5(8) . .
C36 C35 H35 107.8 . .
C37 C35 H35 107.8 . .
C31 C35 H35 107.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C35 C37 H37A 109.5 . .
C35 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C35 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N3 C38 N4 121.6(5) . 7_566
N3 C38 H38 119.2 . .
N4 C38 H38 119.2 7_566 .
C44 C39 C40 119.4(6) . .
C44 C39 N4 120.5(6) . .
C40 C39 N4 120.1(6) . .
C41 C40 C39 119.9(8) . .
C41 C40 C45 117.2(7) . .
C39 C40 C45 122.9(6) . .
C42 C41 C40 120.9(9) . .
C42 C41 H41 119.6 . .
C40 C41 H41 119.6 . .
C43 C42 C41 120.8(8) . .
C43 C42 H42 119.6 . .
C41 C42 H42 119.6 . .
C42 C43 C44 120.6(8) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C39 C44 C43 118.4(7) . .
C39 C44 C48 121.9(6) . .
C43 C44 C48 119.5(7) . .
C46 C45 C40 113.4(9) . .
C46 C45 C47 109.0(11) . .
C40 C45 C47 113.2(8) . .
C46 C45 H45 106.9 . .
C40 C45 H45 106.9 . .
C47 C45 H45 106.9 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 C48 C49 110.3(9) . .
C44 C48 C50 113.1(7) . .
C49 C48 C50 110.6(8) . .
C44 C48 H48 107.5 . .
C49 C48 H48 107.5 . .
C50 C48 H48 107.5 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O1A Li1 O2 109.2(8) . .
O1A Li1 O4 110.5(9) . .
O2 Li1 O4 108.7(9) . .
O1A Li1 O3B 121.6(12) . .
O2 Li1 O3B 110.9(11) . .
O4 Li1 O3B 94.6(12) . .
O1A Li1 O3A 101.0(9) . .
O2 Li1 O3A 107.7(9) . .
O4 Li1 O3A 119.2(9) . .
O3B Li1 O3A 26.4(8) . .
O1A Li1 C59B 108.8(15) . .
O2 Li1 C59B 101.6(13) . .
O4 Li1 C59B 117.5(14) . .
O3B Li1 C59B 22.9(16) . .
O3A Li1 C59B 8.4(14) . .
C54A O1A C51A 102.8(10) . .
C54A O1A Li1 130.7(8) . .
C51A O1A Li1 123.9(10) . .
C52A C51A O1A 108.5(15) . .
C52A C51A H51A 110.0 . .
O1A C51A H51A 110.0 . .
C52A C51A H51B 110.0 . .
O1A C51A H51B 110.0 . .
H51A C51A H51B 108.4 . .
C53A C52A C51A 110(3) . .
C53A C52A H52A 109.7 . .
C51A C52A H52A 109.7 . .
C53A C52A H52B 109.7 . .
C51A C52A H52B 109.7 . .
H52A C52A H52B 108.2 . .
C52A C53A C54A 110(3) . .
C52A C53A H53A 109.6 . .
C54A C53A H53A 109.6 . .
C52A C53A H53B 109.6 . .
C54A C53A H53B 109.6 . .
H53A C53A H53B 108.1 . .
O1A C54A C53A 109(3) . .
O1A C54A H54A 110.0 . .
C53A C54A H54A 110.0 . .
O1A C54A H54B 110.0 . .
C53A C54A H54B 110.0 . .
H54A C54A H54B 108.3 . .
C52B C51B H51C 110.7 . .
C52B C51B H51D 110.7 . .
H51C C51B H51D 108.8 . .
C51B C52B C53B 101(4) . .
C51B C52B H52C 111.6 . .
C53B C52B H52C 111.6 . .
C51B C52B H52D 111.6 . .
C53B C52B H52D 111.6 . .
H52C C52B H52D 109.4 . .
C52B C53B H53C 111.4 . .
C52B C53B H53D 111.4 . .
H53C C53B H53D 109.2 . .
C55 O2 C58 107.4(8) . .
C55 O2 Li1 129.5(8) . .
C58 O2 Li1 122.1(8) . .
O2 C55 C56 107.6(9) . .
O2 C55 H55A 110.2 . .
C56 C55 H55A 110.2 . .
O2 C55 H55B 110.2 . .
C56 C55 H55B 110.2 . .
H55A C55 H55B 108.5 . .
C57 C56 C55 98.4(10) . .
C57 C56 H56A 112.1 . .
C55 C56 H56A 112.1 . .
C57 C56 H56B 112.1 . .
C55 C56 H56B 112.1 . .
H56A C56 H56B 109.7 . .
C56 C57 C58 107.7(9) . .
C56 C57 H57A 110.2 . .
C58 C57 H57A 110.2 . .
C56 C57 H57B 110.2 . .
C58 C57 H57B 110.2 . .
H57A C57 H57B 108.5 . .
O2 C58 C57 105.5(9) . .
O2 C58 H58A 110.6 . .
C57 C58 H58A 110.6 . .
O2 C58 H58B 110.6 . .
C57 C58 H58B 110.6 . .
H58A C58 H58B 108.8 . .
C59A O3A C62A 105.6(18) . .
C59A O3A Li1 126.0(10) . .
C62A O3A Li1 125.7(14) . .
O3A C59A C60A 107.9(13) . .
O3A C59A H59A 110.1 . .
C60A C59A H59A 110.1 . .
O3A C59A H59B 110.1 . .
C60A C59A H59B 110.1 . .
H59A C59A H59B 108.4 . .
C59A C60A C61A 100.8(14) . .
C59A C60A H60A 111.6 . .
C61A C60A H60A 111.6 . .
C59A C60A H60B 111.6 . .
C61A C60A H60B 111.6 . .
H60A C60A H60B 109.4 . .
C62A C61A C60A 107.5(17) . .
C62A C61A H61A 110.2 . .
C60A C61A H61A 110.2 . .
C62A C61A H61B 110.2 . .
C60A C61A H61B 110.2 . .
H61A C61A H61B 108.5 . .
C61A C62A O3A 107(2) . .
C61A C62A H62A 110.3 . .
O3A C62A H62A 110.3 . .
C61A C62A H62B 110.3 . .
O3A C62A H62B 110.3 . .
H62A C62A H62B 108.5 . .
C59B O3B C62B 127(4) . .
C59B O3B Li1 121(4) . .
C62B O3B Li1 108(2) . .
O3B C59B C60B 104(5) . .
C60B C59B Li1 140(4) . .
O3B C59B H59C 110.9 . .
C60B C59B H59C 110.9 . .
Li1 C59B H59C 95.8 . .
O3B C59B H59D 110.9 . .
C60B C59B H59D 110.9 . .
Li1 C59B H59D 86.7 . .
H59C C59B H59D 108.9 . .
C59B C60B C61B 94(5) . .
C59B C60B H60C 112.9 . .
C61B C60B H60C 112.9 . .
C59B C60B H60D 113.0 . .
C61B C60B H60D 113.0 . .
H60C C60B H60D 110.4 . .
C62B C61B C60B 128(6) . .
C62B C61B H61C 105.3 . .
C60B C61B H61C 105.3 . .
C62B C61B H61D 105.3 . .
C60B C61B H61D 105.3 . .
H61C C61B H61D 106.0 . .
C61B C62B O3B 73(4) . .
C61B C62B H62C 116.2 . .
O3B C62B H62C 116.2 . .
C61B C62B H62D 116.2 . .
O3B C62B H62D 116.2 . .
H62C C62B H62D 113.2 . .
C66 O4 C63 106.7(16) . .
C66 O4 Li1 129.3(11) . .
C63 O4 Li1 123.2(14) . .
C65 C64 C63 101.4(13) . .
C65 C64 H64A 111.5 . .
C63 C64 H64A 111.5 . .
C65 C64 H64B 111.5 . .
C63 C64 H64B 111.5 . .
H64A C64 H64B 109.3 . .
O4 C63 C64 87.0(16) . .
O4 C63 H63A 114.1 . .
C64 C63 H63A 114.2 . .
O4 C63 H63B 114.1 . .
C64 C63 H63B 114.1 . .
H63A C63 H63B 111.3 . .
O4 C66 C65 93.8(14) . .
O4 C66 H66A 113.0 . .
C65 C66 H66A 113.0 . .
O4 C66 H66B 113.0 . .
C65 C66 H66B 113.0 . .
H66A C66 H66B 110.4 . .
C64 C65 C66 104.2(11) . .
C64 C65 H65A 110.9 . .
C66 C65 H65A 110.9 . .
C64 C65 H65B 110.9 . .
C66 C65 H65B 110.9 . .
H65A C65 H65B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo1 2.0844(10) 5
Mo1 N1 2.158(5) .
Mo1 N2 2.172(4) .
Mo1 C1B 2.172(11) .
Mo1 C2T 2.396(14) .
Mo1 C1T 2.401(11) .
Mo1 C1B 2.452(14) 5
N1 C13 1.322(7) .
N1 C1 1.445(7) .
N2 C13 1.320(7) 5
N2 C14 1.449(7) .
C1B Mo1 2.452(14) 5
C1B H1B1 0.981(10) .
C1B H1B2 0.983(10) .
C1B H1B3 0.981(10) .
C1T H1T1 0.9800 .
C1T H1T2 0.9800 .
C1T H1T3 0.9800 .
C2T H1B2 1.06(9) .
C2T H1B3 1.15(8) .
C2T H2T1 0.9800 .
C2T H2T2 0.9800 .
C2T H2T3 0.9800 .
C1 C6 1.401(9) .
C1 C2 1.417(9) .
C2 C3 1.406(9) .
C2 C7 1.504(10) .
C3 C4 1.365(12) .
C3 H3 0.9500 .
C4 C5 1.347(11) .
C4 H4 0.9500 .
C5 C6 1.392(8) .
C5 H5 0.9500 .
C6 C10 1.522(9) .
C7 C8 1.510(12) .
C7 C9 1.533(12) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.528(11) .
C10 C12 1.533(10) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 N2 1.320(7) 5
C13 H13 0.9500 .
C14 C19 1.392(9) .
C14 C15 1.410(10) .
C15 C16 1.390(9) .
C15 C20 1.529(11) .
C16 C17 1.363(12) .
C16 H16 0.9500 .
C17 C18 1.346(12) .
C17 H17 0.9500 .
C18 C19 1.420(9) .
C18 H18 0.9500 .
C19 C23 1.505(10) .
C20 C22 1.490(14) .
C20 C21 1.527(11) .
C20 H20 1.0000 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C25 1.520(10) .
C23 C24 1.536(10) .
C23 H23 1.0000 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
Mo2 Mo2 2.0827(10) 7_566
Mo2 N3 2.156(5) .
Mo2 C2B 2.157(14) .
Mo2 N4 2.159(5) .
Mo2 C2B 2.328(14) 7_566
Mo2 C3T 2.429(13) .
Mo2 C4T 2.473(12) .
N3 C38 1.320(7) .
N3 C26 1.441(7) .
N4 C38 1.323(7) 7_566
N4 C39 1.429(7) .
C2B Mo2 2.328(14) 7_566
C2B H2B1 0.982(10) .
C2B H2B2 0.983(10) .
C2B H2B3 0.981(10) .
C3T H3T1 0.9800 .
C3T H3T2 0.9800 .
C3T H3T3 0.9800 .
C4T H2B1 1.18(11) .
C4T H2B3 1.27(10) .
C4T H4T1 0.9800 .
C4T H4T2 0.9800 .
C4T H4T3 0.9800 .
C26 C27 1.388(9) .
C26 C31 1.396(9) .
C27 C28 1.403(10) .
C27 C32 1.514(11) .
C28 C29 1.355(13) .
C28 H28 0.9500 .
C29 C30 1.362(13) .
C29 H29 0.9500 .
C30 C31 1.399(9) .
C30 H30 0.9500 .
C31 C35 1.527(10) .
C32 C34 1.522(13) .
C32 C33 1.522(13) .
C32 H32 1.0000 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.489(13) .
C35 C37 1.516(13) .
C35 H35 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 N4 1.323(7) 7_566
C38 H38 0.9500 .
C39 C44 1.403(9) .
C39 C40 1.403(9) .
C40 C41 1.385(10) .
C40 C45 1.506(11) .
C41 C42 1.362(12) .
C41 H41 0.9500 .
C42 C43 1.358(12) .
C42 H42 0.9500 .
C43 C44 1.425(10) .
C43 H43 0.9500 .
C44 C48 1.500(11) .
C45 C46 1.490(14) .
C45 C47 1.570(14) .
C45 H45 1.0000 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 C49 1.515(14) .
C48 C50 1.525(11) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
Li1 O1A 1.892(17) .
Li1 O2 1.894(16) .
Li1 O4 1.897(18) .
Li1 O3B 1.91(3) .
Li1 O3A 1.99(2) .
Li1 C59B 2.78(6) .
O1A C54A 1.354(12) .
O1A C51A 1.504(16) .
C51A C52A 1.36(3) .
C51A H51A 0.9900 .
C51A H51B 0.9900 .
C52A C53A 1.27(8) .
C52A H52A 0.9900 .
C52A H52B 0.9900 .
C53A C54A 1.45(6) .
C53A H53A 0.9900 .
C53A H53B 0.9900 .
C54A H54A 0.9900 .
C54A H54B 0.9900 .
C51B C52B 1.48(4) .
C51B H51C 0.9900 .
C51B H51D 0.9900 .
C52B C53B 1.57(10) .
C52B H52C 0.9900 .
C52B H52D 0.9900 .
C53B H53C 0.9900 .
C53B H53D 0.9900 .
O2 C55 1.390(12) .
O2 C58 1.417(11) .
C55 C56 1.514(14) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.431(13) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.475(13) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
O3A C59A 1.44(2) .
O3A C62A 1.47(3) .
C59A C60A 1.45(2) .
C59A H59A 0.9900 .
C59A H59B 0.9900 .
C60A C61A 1.50(3) .
C60A H60A 0.9900 .
C60A H60B 0.9900 .
C61A C62A 1.39(4) .
C61A H61A 0.9900 .
C61A H61B 0.9900 .
C62A H62A 0.9900 .
C62A H62B 0.9900 .
O3B C59B 1.26(6) .
O3B C62B 1.77(5) .
C59B C60B 1.53(7) .
C59B H59C 0.9900 .
C59B H59D 0.9900 .
C60B C61B 1.53(8) .
C60B H60C 0.9900 .
C60B H60D 0.9900 .
C61B C62B 1.51(7) .
C61B H61C 0.9900 .
C61B H61D 0.9900 .
C62B H62C 0.9900 .
C62B H62D 0.9900 .
O4 C66 1.361(15) .
O4 C63 1.38(2) .
C64 C65 1.46(3) .
C64 C63 1.58(3) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C66 C65 1.54(2) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Mo1 Mo1 N1 C13 -4.9(4) 5 .
C1B Mo1 N1 C13 65.4(6) . .
C2T Mo1 N1 C13 93.3(5) . .
C1T Mo1 N1 C13 -122.9(5) . .
C1B Mo1 N1 C13 -61.4(5) 5 .
Mo1 Mo1 N1 C1 166.4(5) 5 .
C1B Mo1 N1 C1 -123.2(6) . .
C2T Mo1 N1 C1 -95.4(6) . .
C1T Mo1 N1 C1 48.4(6) . .
C1B Mo1 N1 C1 109.9(6) 5 .
Mo1 Mo1 N2 C13 4.9(4) 5 5
C1B Mo1 N2 C13 -65.5(6) . 5
C2T Mo1 N2 C13 -93.2(5) . 5
C1T Mo1 N2 C13 122.9(5) . 5
C1B Mo1 N2 C13 61.4(5) 5 5
Mo1 Mo1 N2 C14 -163.6(5) 5 .
C1B Mo1 N2 C14 126.0(6) . .
C2T Mo1 N2 C14 98.3(6) . .
C1T Mo1 N2 C14 -45.7(6) . .
C1B Mo1 N2 C14 -107.1(6) 5 .
N1 Mo1 C1B Mo1 -91.74(18) . 5
N2 Mo1 C1B Mo1 92.17(18) . 5
C2T Mo1 C1B Mo1 177.2(11) . 5
C1B Mo1 C1B Mo1 0.0 5 5
C13 N1 C1 C6 -106.6(7) . .
Mo1 N1 C1 C6 82.0(6) . .
C13 N1 C1 C2 74.5(7) . .
Mo1 N1 C1 C2 -96.9(6) . .
C6 C1 C2 C3 -2.2(10) . .
N1 C1 C2 C3 176.7(6) . .
C6 C1 C2 C7 177.4(6) . .
N1 C1 C2 C7 -3.7(10) . .
C1 C2 C3 C4 0.8(12) . .
C7 C2 C3 C4 -178.8(8) . .
C2 C3 C4 C5 0.6(15) . .
C3 C4 C5 C6 -0.8(14) . .
C4 C5 C6 C1 -0.6(12) . .
C4 C5 C6 C10 -179.8(8) . .
C2 C1 C6 C5 2.1(9) . .
N1 C1 C6 C5 -176.8(6) . .
C2 C1 C6 C10 -178.8(6) . .
N1 C1 C6 C10 2.3(9) . .
C3 C2 C7 C8 -51.9(12) . .
C1 C2 C7 C8 128.4(10) . .
C3 C2 C7 C9 68.7(10) . .
C1 C2 C7 C9 -110.9(8) . .
C5 C6 C10 C11 67.9(9) . .
C1 C6 C10 C11 -111.2(8) . .
C5 C6 C10 C12 -53.0(9) . .
C1 C6 C10 C12 127.9(7) . .
C1 N1 C13 N2 -170.2(5) . 5
Mo1 N1 C13 N2 2.1(8) . 5
C13 N2 C14 C19 -67.0(7) 5 .
Mo1 N2 C14 C19 101.4(6) . .
C13 N2 C14 C15 111.6(7) 5 .
Mo1 N2 C14 C15 -79.9(7) . .
C19 C14 C15 C16 -0.8(10) . .
N2 C14 C15 C16 -179.5(6) . .
C19 C14 C15 C20 172.2(7) . .
N2 C14 C15 C20 -6.4(10) . .
C14 C15 C16 C17 -1.7(11) . .
C20 C15 C16 C17 -175.0(8) . .
C15 C16 C17 C18 2.8(12) . .
C16 C17 C18 C19 -1.4(12) . .
C15 C14 C19 C18 2.2(9) . .
N2 C14 C19 C18 -179.2(5) . .
C15 C14 C19 C23 180.0(6) . .
N2 C14 C19 C23 -1.4(9) . .
C17 C18 C19 C14 -1.1(10) . .
C17 C18 C19 C23 -179.0(7) . .
C16 C15 C20 C22 72.5(11) . .
C14 C15 C20 C22 -100.5(10) . .
C16 C15 C20 C21 -50.2(11) . .
C14 C15 C20 C21 136.8(8) . .
C14 C19 C23 C25 -127.4(8) . .
C18 C19 C23 C25 50.4(9) . .
C14 C19 C23 C24 111.2(7) . .
C18 C19 C23 C24 -71.0(8) . .
Mo2 Mo2 N3 C38 2.7(4) 7_566 .
C2B Mo2 N3 C38 -64.0(5) . .
C2B Mo2 N3 C38 60.8(5) 7_566 .
C3T Mo2 N3 C38 117.5(5) . .
C4T Mo2 N3 C38 -95.3(5) . .
Mo2 Mo2 N3 C26 -171.2(5) 7_566 .
C2B Mo2 N3 C26 122.1(6) . .
C2B Mo2 N3 C26 -113.0(6) 7_566 .
C3T Mo2 N3 C26 -56.3(6) . .
C4T Mo2 N3 C26 90.8(6) . .
Mo2 Mo2 N4 C38 -3.9(4) 7_566 7_566
C2B Mo2 N4 C38 62.7(6) . 7_566
C2B Mo2 N4 C38 -62.2(5) 7_566 7_566
C3T Mo2 N4 C38 -118.7(6) . 7_566
C4T Mo2 N4 C38 94.1(5) . 7_566
Mo2 Mo2 N4 C39 168.6(5) 7_566 .
C2B Mo2 N4 C39 -124.8(6) . .
C2B Mo2 N4 C39 110.3(6) 7_566 .
C3T Mo2 N4 C39 53.8(6) . .
C4T Mo2 N4 C39 -93.5(6) . .
N3 Mo2 C2B Mo2 91.7(2) . 7_566
N4 Mo2 C2B Mo2 -92.6(2) . 7_566
C2B Mo2 C2B Mo2 0.005(1) 7_566 7_566
C4T Mo2 C2B Mo2 178.1(11) . 7_566
C38 N3 C26 C27 102.7(7) . .
Mo2 N3 C26 C27 -83.4(7) . .
C38 N3 C26 C31 -76.9(7) . .
Mo2 N3 C26 C31 96.9(6) . .
C31 C26 C27 C28 -3.2(10) . .
N3 C26 C27 C28 177.1(6) . .
C31 C26 C27 C32 175.0(7) . .
N3 C26 C27 C32 -4.6(10) . .
C26 C27 C28 C29 1.0(12) . .
C32 C27 C28 C29 -177.3(8) . .
C27 C28 C29 C30 0.8(14) . .
C28 C29 C30 C31 -0.3(14) . .
C27 C26 C31 C30 3.7(10) . .
N3 C26 C31 C30 -176.6(6) . .
C27 C26 C31 C35 -176.4(7) . .
N3 C26 C31 C35 3.2(10) . .
C29 C30 C31 C26 -2.0(12) . .
C29 C30 C31 C35 178.2(8) . .
C26 C27 C32 C34 -122.8(9) . .
C28 C27 C32 C34 55.5(10) . .
C26 C27 C32 C33 117.7(10) . .
C28 C27 C32 C33 -64.1(11) . .
C26 C31 C35 C36 -125.9(11) . .
C30 C31 C35 C36 54.0(13) . .
C26 C31 C35 C37 111.6(9) . .
C30 C31 C35 C37 -68.5(10) . .
C26 N3 C38 N4 174.4(5) . 7_566
Mo2 N3 C38 N4 -0.2(7) . 7_566
C38 N4 C39 C44 -106.0(7) 7_566 .
Mo2 N4 C39 C44 81.6(7) . .
C38 N4 C39 C40 75.4(8) 7_566 .
Mo2 N4 C39 C40 -97.0(6) . .
C44 C39 C40 C41 0.8(11) . .
N4 C39 C40 C41 179.4(7) . .
C44 C39 C40 C45 -179.6(7) . .
N4 C39 C40 C45 -0.9(11) . .
C39 C40 C41 C42 -0.3(13) . .
C45 C40 C41 C42 -179.9(9) . .
C40 C41 C42 C43 -0.4(15) . .
C41 C42 C43 C44 0.5(14) . .
C40 C39 C44 C43 -0.7(10) . .
N4 C39 C44 C43 -179.3(6) . .
C40 C39 C44 C48 -175.5(7) . .
N4 C39 C44 C48 5.9(10) . .
C42 C43 C44 C39 0.1(12) . .
C42 C43 C44 C48 175.0(8) . .
C41 C40 C45 C46 68.2(11) . .
C39 C40 C45 C46 -111.4(10) . .
C41 C40 C45 C47 -56.6(14) . .
C39 C40 C45 C47 123.8(11) . .
C39 C44 C48 C49 100.1(10) . .
C43 C44 C48 C49 -74.6(10) . .
C39 C44 C48 C50 -135.4(8) . .
C43 C44 C48 C50 49.9(11) . .
O2 Li1 O1A C54A 9.0(17) . .
O4 Li1 O1A C54A 128.5(13) . .
O3B Li1 O1A C54A -122.2(16) . .
O3A Li1 O1A C54A -104.4(13) . .
C59B Li1 O1A C54A -101.1(17) . .
O2 Li1 O1A C51A -149.6(15) . .
O4 Li1 O1A C51A -30.1(18) . .
O3B Li1 O1A C51A 79(2) . .
O3A Li1 O1A C51A 97.0(17) . .
C59B Li1 O1A C51A 100(2) . .
C54A O1A C51A C52A 2(3) . .
Li1 O1A C51A C52A 165.7(19) . .
O1A C51A C52A C53A -2(4) . .
C51A C52A C53A C54A 0(4) . .
C51A O1A C54A C53A -2(2) . .
Li1 O1A C54A C53A -163.8(17) . .
C52A C53A C54A O1A 1(4) . .
O1A Li1 O2 C55 72.7(15) . .
O4 Li1 O2 C55 -47.9(15) . .
O3B Li1 O2 C55 -150.6(15) . .
O3A Li1 O2 C55 -178.4(12) . .
C59B Li1 O2 C55 -172.4(17) . .
O1A Li1 O2 C58 -93.9(11) . .
O4 Li1 O2 C58 145.5(9) . .
O3B Li1 O2 C58 42.8(16) . .
O3A Li1 O2 C58 15.0(13) . .
C59B Li1 O2 C58 21.0(17) . .
C58 O2 C55 C56 -24.1(14) . .
Li1 O2 C55 C56 167.8(9) . .
O2 C55 C56 C57 35.5(14) . .
C55 C56 C57 C58 -33.4(14) . .
C55 O2 C58 C57 2.5(13) . .
Li1 O2 C58 C57 171.7(9) . .
C56 C57 C58 O2 21.3(14) . .
O1A Li1 O3A C59A 29.6(15) . .
O2 Li1 O3A C59A -84.9(14) . .
O4 Li1 O3A C59A 150.7(12) . .
O3B Li1 O3A C59A 174(3) . .
C59B Li1 O3A C59A -129(10) . .
O1A Li1 O3A C62A -172(2) . .
O2 Li1 O3A C62A 74(2) . .
O4 Li1 O3A C62A -51(2) . .
O3B Li1 O3A C62A -28(2) . .
C59B Li1 O3A C62A 30(9) . .
C62A O3A C59A C60A 17(2) . .
Li1 O3A C59A C60A 179.4(12) . .
O3A C59A C60A C61A -30.1(19) . .
C59A C60A C61A C62A 33(2) . .
C60A C61A C62A O3A -23(3) . .
C59A O3A C62A C61A 4(3) . .
Li1 O3A C62A C61A -158.0(17) . .
O1A Li1 O3B C59B 61(4) . .
O2 Li1 O3B C59B -69(4) . .
O4 Li1 O3B C59B 179(4) . .
O3A Li1 O3B C59B 19(3) . .
O1A Li1 O3B C62B -98(2) . .
O2 Li1 O3B C62B 131(2) . .
O4 Li1 O3B C62B 19(2) . .
O3A Li1 O3B C62B -141(3) . .
C59B Li1 O3B C62B -159(5) . .
C62B O3B C59B C60B -15(7) . .
Li1 O3B C59B C60B -171(3) . .
C62B O3B C59B Li1 155(6) . .
O1A Li1 C59B O3B -128(4) . .
O2 Li1 C59B O3B 117(4) . .
O4 Li1 C59B O3B -2(4) . .
O3A Li1 C59B O3B -106(10) . .
O1A Li1 C59B C60B -114(6) . .
O2 Li1 C59B C60B 131(6) . .
O4 Li1 C59B C60B 13(7) . .
O3B Li1 C59B C60B 14(4) . .
O3A Li1 C59B C60B -91(11) . .
O3B C59B C60B C61B -8(6) . .
Li1 C59B C60B C61B -16(8) . .
C59B C60B C61B C62B 38(8) . .
C60B C61B C62B O3B -38(7) . .
C59B O3B C62B C61B 30(6) . .
Li1 O3B C62B C61B -173(4) . .
O1A Li1 O4 C66 -154.1(17) . .
O2 Li1 O4 C66 -34(2) . .
O3B Li1 O4 C66 80(2) . .
O3A Li1 O4 C66 90(2) . .
C59B Li1 O4 C66 80(2) . .
O1A Li1 O4 C63 38(3) . .
O2 Li1 O4 C63 158(3) . .
O3B Li1 O4 C63 -88(3) . .
O3A Li1 O4 C63 -78(3) . .
C59B Li1 O4 C63 -88(3) . .
C66 O4 C63 C64 69(3) . .
Li1 O4 C63 C64 -120.2(15) . .
C65 C64 C63 O4 -47(2) . .
C63 O4 C66 C65 -60(3) . .
Li1 O4 C66 C65 130.3(14) . .
C63 C64 C65 C66 18(2) . .
O4 C66 C65 C64 20(2) . .
