#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:51:03 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179427 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/24/4332460.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332460
loop_
_publ_author_name
'Liu, Lihua'
'Zakharov, Lev N.'
'Golen, James A.'
'Rheingold, Arnold L.'
'Watson, William H.'
'Hanna, Tracy A.'
_publ_section_title
;
 Molybdocalixarene Structure Control via Rim Deprotonation. Synthesis,
 Characterization, and Crystal Structures of Calix[4]arene Mo(VI) Monooxo
 Complexes and Calix[4]arene Alkali Metal/Mo(VI) Dioxo Complexes
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4247
_journal_page_last               4260
_journal_paper_doi               10.1021/ic060404d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C94 H109 Br4 Li4 Mo2 N3 O20'
_chemical_formula_weight         2140.12
_chemical_name_systematic
; 
 ? 
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.5800(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.0459(11)
_cell_length_b                   15.3228(9)
_cell_length_c                   19.2400(12)
_cell_measurement_reflns_used    7693
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.51
_cell_volume                     4798.7(5)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29665
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.995
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         10946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0721P)²+3.8153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                8954
_reflns_number_total             10946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060404dsup1.cif
_cod_data_source_block           tcu60
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4332460
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.384076(14) 0.036929(16) 0.538842(14) 0.02136(8) Uani 1 1 d .
Br1 Br 0.16880(2) 0.40898(3) 0.60071(2) 0.04284(11) Uani 1 1 d .
Br2 Br 0.06264(2) -0.09867(2) 0.642186(19) 0.03386(9) Uani 1 1 d .
O1 O 0.35678(12) 0.06534(13) 0.63205(11) 0.0224(4) Uani 1 1 d .
O2 O 0.39720(12) 0.16603(13) 0.54081(11) 0.0240(4) Uani 1 1 d .
O3 O 0.25863(12) 0.06994(13) 0.49405(11) 0.0224(4) Uani 1 1 d .
O4 O 0.34000(12) -0.08003(13) 0.54726(12) 0.0261(4) Uani 1 1 d .
O5 O 0.37654(13) 0.02218(14) 0.44709(12) 0.0281(4) Uani 1 1 d .
O6 O 0.48519(12) 0.01410(14) 0.59959(12) 0.0283(4) Uani 1 1 d .
O7 O 0.41095(18) 0.15407(17) 0.33665(15) 0.0494(7) Uani 1 1 d .
O8 O 0.33126(13) -0.02426(16) 0.27438(13) 0.0347(5) Uani 1 1 d .
O9 O 0.18333(13) 0.12304(19) 0.63343(13) 0.0392(6) Uani 1 1 d .
Li1 Li 0.4072(3) 0.0344(3) 0.3644(3) 0.0278(11) Uani 1 1 d .
Li2 Li 0.2453(3) 0.0856(5) 0.5838(3) 0.0435(16) Uani 1 1 d .
C1 C 0.41854(17) -0.0125(2) 0.75008(17) 0.0277(6) Uani 1 1 d .
C2 C 0.46627(19) -0.0106(2) 0.82967(18) 0.0329(7) Uani 1 1 d .
H2A H 0.4744 -0.0626 0.8589 0.040 Uiso 1 1 calc R
C3 C 0.5022(2) 0.0673(3) 0.86652(18) 0.0356(7) Uani 1 1 d .
H3A H 0.5336 0.0685 0.9208 0.043 Uiso 1 1 calc R
C4 C 0.49202(18) 0.1425(2) 0.82410(18) 0.0320(7) Uani 1 1 d .
H4A H 0.5168 0.1950 0.8498 0.038 Uiso 1 1 calc R
C5 C 0.44594(17) 0.1433(2) 0.74393(17) 0.0257(6) Uani 1 1 d .
C6 C 0.40697(17) 0.0650(2) 0.70840(16) 0.0248(6) Uani 1 1 d .
C7 C 0.44607(18) 0.2221(2) 0.69732(17) 0.0279(6) Uani 1 1 d .
H7A H 0.4871 0.2117 0.6769 0.033 Uiso 1 1 calc R
H7B H 0.4659 0.2723 0.7331 0.033 Uiso 1 1 calc R
C8 C 0.36664(18) 0.24968(19) 0.63021(17) 0.0263(6) Uani 1 1 d .
C9 C 0.3133(2) 0.3059(2) 0.64302(18) 0.0302(6) Uani 1 1 d .
H9A H 0.3262 0.3258 0.6937 0.036 Uiso 1 1 calc R
C10 C 0.24158(19) 0.3328(2) 0.58194(18) 0.0301(7) Uani 1 1 d .
C11 C 0.22191(19) 0.3069(2) 0.50682(18) 0.0289(6) Uani 1 1 d .
H11A H 0.1728 0.3270 0.4656 0.035 Uiso 1 1 calc R
C12 C 0.27455(19) 0.25138(19) 0.49223(17) 0.0268(6) Uani 1 1 d .
C13 C 0.34686(18) 0.22208(19) 0.55421(17) 0.0253(6) Uani 1 1 d .
C14 C 0.25406(19) 0.2230(2) 0.41000(17) 0.0279(6) Uani 1 1 d .
H14A H 0.2328 0.2744 0.3759 0.033 Uiso 1 1 calc R
H14B H 0.3057 0.2049 0.4078 0.033 Uiso 1 1 calc R
C15 C 0.19238(17) 0.1496(2) 0.37776(17) 0.0266(6) Uani 1 1 d .
C16 C 0.1297(2) 0.1549(2) 0.30326(17) 0.0318(7) Uani 1 1 d .
H16A H 0.1224 0.2070 0.2742 0.038 Uiso 1 1 calc R
C17 C 0.07766(19) 0.0839(2) 0.27123(18) 0.0335(7) Uani 1 1 d .
H17A H 0.0336 0.0883 0.2212 0.040 Uiso 1 1 calc R
C18 C 0.09039(18) 0.0072(2) 0.31246(17) 0.0308(7) Uani 1 1 d .
H18A H 0.0553 -0.0413 0.2899 0.037 Uiso 1 1 calc R
C19 C 0.15364(17) -0.0008(2) 0.38651(17) 0.0263(6) Uani 1 1 d .
C20 C 0.20189(17) 0.0733(2) 0.42019(16) 0.0238(6) Uani 1 1 d .
C21 C 0.17561(19) -0.0889(2) 0.42713(17) 0.0284(6) Uani 1 1 d .
H21A H 0.1289 -0.1290 0.4002 0.034 Uiso 1 1 calc R
H21B H 0.2233 -0.1126 0.4207 0.034 Uiso 1 1 calc R
C22 C 0.19609(19) -0.09077(19) 0.51224(18) 0.0265(6) Uani 1 1 d .
C23 C 0.13317(19) -0.09431(19) 0.53538(18) 0.0272(6) Uani 1 1 d .
H23A H 0.0776 -0.0943 0.4978 0.033 Uiso 1 1 calc R
C24 C 0.15095(19) -0.0979(2) 0.61304(18) 0.0287(6) Uani 1 1 d .
C25 C 0.23120(19) -0.10043(19) 0.66875(18) 0.0278(6) Uani 1 1 d .
H25A H 0.2423 -0.1048 0.7216 0.033 Uiso 1 1 calc R
C26 C 0.29607(19) -0.09650(19) 0.64746(18) 0.0275(6) Uani 1 1 d .
C27 C 0.27814(18) -0.09049(19) 0.56850(18) 0.0253(6) Uani 1 1 d .
C28 C 0.3848(2) -0.0977(2) 0.70854(19) 0.0308(7) Uani 1 1 d .
H28A H 0.3897 -0.1424 0.7475 0.037 Uiso 1 1 calc R
H28B H 0.4201 -0.1167 0.6837 0.037 Uiso 1 1 calc R
C29 C 0.3628(6) 0.1962(4) 0.2668(3) 0.130(4) Uani 1 1 d .
H29A H 0.3144 0.2242 0.2690 0.156 Uiso 1 1 calc R
H29B H 0.3436 0.1541 0.2236 0.156 Uiso 1 1 calc R
C30 C 0.4168(6) 0.2622(5) 0.2572(5) 0.120(3) Uani 1 1 d .
H30A H 0.4449 0.2380 0.2273 0.144 Uiso 1 1 calc R
H30B H 0.3846 0.3139 0.2297 0.144 Uiso 1 1 calc R
C31 C 0.4745(5) 0.2852(4) 0.3321(6) 0.108(3) Uani 1 1 d .
H31A H 0.4600 0.3422 0.3471 0.129 Uiso 1 1 calc R
H31B H 0.5301 0.2898 0.3341 0.129 Uiso 1 1 calc R
C32 C 0.4724(3) 0.2129(3) 0.3868(3) 0.0569(11) Uani 1 1 d .
H32A H 0.5264 0.1836 0.4126 0.068 Uiso 1 1 calc R
H32B H 0.4570 0.2369 0.4266 0.068 Uiso 1 1 calc R
C33 C 0.2442(2) -0.0190(4) 0.2505(2) 0.0637(14) Uani 1 1 d .
H33A H 0.2283 0.0415 0.2562 0.076 Uiso 1 1 calc R
H33B H 0.2278 -0.0580 0.2824 0.076 Uiso 1 1 calc R
C34 C 0.2030(3) -0.0467(4) 0.1668(2) 0.0604(12) Uani 1 1 d .
H34A H 0.1522 -0.0127 0.1377 0.073 Uiso 1 1 calc R
H34B H 0.1895 -0.1097 0.1619 0.073 Uiso 1 1 calc R
C35 C 0.2690(3) -0.0260(3) 0.1394(2) 0.0492(10) Uani 1 1 d .
H35A H 0.2627 -0.0629 0.0950 0.059 Uiso 1 1 calc R
H35B H 0.2672 0.0362 0.1248 0.059 Uiso 1 1 calc R
C36 C 0.3476(2) -0.0469(3) 0.2092(2) 0.0377(8) Uani 1 1 d .
H36A H 0.3611 -0.1097 0.2103 0.045 Uiso 1 1 calc R
H36B H 0.3938 -0.0121 0.2093 0.045 Uiso 1 1 calc R
C37 C 0.0992(2) 0.1512(3) 0.5980(2) 0.0461(9) Uani 1 1 d .
H37A H 0.0638 0.1055 0.5630 0.055 Uiso 1 1 calc R
H37B H 0.0935 0.2052 0.5679 0.055 Uiso 1 1 calc R
C38 C 0.0754(2) 0.1675(3) 0.6624(2) 0.0479(10) Uani 1 1 d .
H38A H 0.0439 0.2224 0.6541 0.058 Uiso 1 1 calc R
H38B H 0.0420 0.1187 0.6674 0.058 Uiso 1 1 calc R
C39 C 0.1555(3) 0.1736(6) 0.7314(3) 0.105(3) Uani 1 1 d .
H39A H 0.1712 0.2356 0.7436 0.127 Uiso 1 1 calc R
H39B H 0.1511 0.1468 0.7764 0.127 Uiso 1 1 calc R
C40 C 0.2149(2) 0.1297(4) 0.7160(2) 0.0529(11) Uani 1 1 d .
H40A H 0.2251 0.0709 0.7395 0.064 Uiso 1 1 calc R
H40B H 0.2673 0.1626 0.7374 0.064 Uiso 1 1 calc R
O1S O 0.9156(2) 0.3005(2) 0.55582(19) 0.0716(9) Uani 1 1 d .
C1S C 0.9242(3) 0.3267(3) 0.4892(3) 0.0672(13) Uani 1 1 d .
H1SA H 0.9560 0.2827 0.4758 0.081 Uiso 1 1 calc R
H1SB H 0.9535 0.3832 0.4985 0.081 Uiso 1 1 calc R
C2S C 0.8398(4) 0.3354(3) 0.4252(3) 0.0734(17) Uani 1 1 d .
H2SA H 0.8367 0.3852 0.3913 0.088 Uiso 1 1 calc R
H2SB H 0.8233 0.2814 0.3939 0.088 Uiso 1 1 calc R
C3S C 0.7889(5) 0.3502(6) 0.4647(5) 0.137(4) Uani 1 1 d .
H3SA H 0.7424 0.3087 0.4467 0.165 Uiso 1 1 calc R
H3SB H 0.7668 0.4104 0.4555 0.165 Uiso 1 1 calc R
C4S C 0.8449(4) 0.3362(4) 0.5504(4) 0.0916(19) Uani 1 1 d .
H4SA H 0.8562 0.3926 0.5782 0.110 Uiso 1 1 calc R
H4SB H 0.8181 0.2967 0.5734 0.110 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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
O5 Mo1 O6 105.05(10) . .
O5 Mo1 O2 96.07(9) . .
O6 Mo1 O2 96.10(9) . .
O5 Mo1 O4 96.15(9) . .
O6 Mo1 O4 96.02(9) . .
O2 Mo1 O4 159.93(8) . .
O5 Mo1 O1 163.05(9) . .
O6 Mo1 O1 91.89(9) . .
O2 Mo1 O1 81.24(8) . .
O4 Mo1 O1 82.43(8) . .
O5 Mo1 O3 90.96(9) . .
O6 Mo1 O3 163.98(9) . .
O2 Mo1 O3 82.37(8) . .
O4 Mo1 O3 81.56(8) . .
O1 Mo1 O3 72.11(7) . .
O5 Mo1 Li2 127.27(13) . .
O6 Mo1 Li2 127.63(13) . .
O2 Mo1 Li2 81.84(15) . .
O4 Mo1 Li2 78.09(15) . .
O1 Mo1 Li2 35.85(12) . .
O3 Mo1 Li2 36.35(12) . .
C6 O1 Li2 128.5(2) . .
C6 O1 Mo1 129.23(17) . .
Li2 O1 Mo1 102.24(19) . .
C13 O2 Mo1 123.37(17) . .
C20 O3 Li2 129.1(2) . .
C20 O3 Mo1 129.34(17) . .
Li2 O3 Mo1 101.43(19) . .
C27 O4 Mo1 122.70(17) . .
Mo1 O5 Li1 156.6(2) . .
Mo1 O6 Li1 159.7(2) . 3_656
C29 O7 C32 109.6(4) . .
C29 O7 Li1 128.6(4) . .
C32 O7 Li1 121.6(3) . .
C33 O8 C36 109.9(3) . .
C33 O8 Li1 121.4(3) . .
C36 O8 Li1 124.4(3) . .
C37 O9 C40 109.7(3) . .
C37 O9 Li2 126.8(3) . .
C40 O9 Li2 123.5(3) . .
O5 Li1 O8 111.0(3) . .
O5 Li1 O6 106.0(3) . 3_656
O8 Li1 O6 111.4(3) . 3_656
O5 Li1 O7 112.6(3) . .
O8 Li1 O7 107.2(3) . .
O6 Li1 O7 108.7(3) 3_656 .
O1 Li2 O9 124.4(3) . .
O1 Li2 O3 84.0(2) . .
O9 Li2 O3 150.5(4) . .
O1 Li2 Mo1 41.90(13) . .
O9 Li2 Mo1 165.8(3) . .
O3 Li2 Mo1 42.22(13) . .
C6 C1 C2 118.8(3) . .
C6 C1 C28 120.2(3) . .
C2 C1 C28 120.9(3) . .
C1 C2 C3 120.4(3) . .
C4 C3 C2 120.0(3) . .
C3 C4 C5 121.6(3) . .
C4 C5 C6 117.5(3) . .
C4 C5 C7 120.7(3) . .
C6 C5 C7 121.5(3) . .
O1 C6 C1 119.4(3) . .
O1 C6 C5 118.9(3) . .
C1 C6 C5 121.7(3) . .
C5 C7 C8 119.1(2) . .
C9 C8 C13 119.0(3) . .
C9 C8 C7 119.6(3) . .
C13 C8 C7 121.4(3) . .
C10 C9 C8 120.0(3) . .
C9 C10 C11 121.6(3) . .
C9 C10 Br1 119.4(2) . .
C11 C10 Br1 119.0(2) . .
C10 C11 C12 119.7(3) . .
C11 C12 C13 119.2(3) . .
C11 C12 C14 120.2(3) . .
C13 C12 C14 120.6(3) . .
O2 C13 C12 119.6(3) . .
O2 C13 C8 119.8(3) . .
C12 C13 C8 120.6(3) . .
C15 C14 C12 116.3(3) . .
C16 C15 C20 119.5(3) . .
C16 C15 C14 120.3(3) . .
C20 C15 C14 120.0(3) . .
C15 C16 C17 120.1(3) . .
C18 C17 C16 119.8(3) . .
C17 C18 C19 121.4(3) . .
C18 C19 C20 118.1(3) . .
C18 C19 C21 121.2(3) . .
C20 C19 C21 120.4(3) . .
O3 C20 C15 119.7(3) . .
O3 C20 C19 119.5(3) . .
C15 C20 C19 120.8(3) . .
C22 C21 C19 117.4(2) . .
C23 C22 C27 119.2(3) . .
C23 C22 C21 119.7(3) . .
C27 C22 C21 121.1(3) . .
C24 C23 C22 120.4(3) . .
C25 C24 C23 121.0(3) . .
C25 C24 Br2 120.1(2) . .
C23 C24 Br2 118.9(2) . .
C24 C25 C26 120.1(3) . .
C25 C26 C27 119.0(3) . .
C25 C26 C28 120.5(3) . .
C27 C26 C28 120.4(3) . .
O4 C27 C22 119.9(3) . .
O4 C27 C26 119.8(3) . .
C22 C27 C26 120.2(3) . .
C1 C28 C26 116.4(3) . .
O7 C29 C30 105.5(7) . .
C31 C30 C29 106.3(6) . .
C30 C31 C32 107.0(5) . .
O7 C32 C31 103.4(5) . .
O8 C33 C34 107.0(3) . .
C33 C34 C35 102.1(3) . .
C36 C35 C34 102.8(3) . .
O8 C36 C35 104.8(3) . .
O9 C37 C38 106.2(3) . .
C39 C38 C37 103.6(3) . .
C40 C39 C38 108.5(4) . .
C39 C40 O9 107.0(3) . .
C4S O1S C1S 106.6(5) . .
O1S C1S C2S 107.5(5) . .
C3S C2S C1S 103.5(5) . .
C2S C3S C4S 105.8(6) . .
O1S C4S C3S 107.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O5 1.726(2) .
Mo1 O6 1.725(2) .
Mo1 O2 1.991(2) .
Mo1 O4 1.995(2) .
Mo1 O1 2.100(2) .
Mo1 O3 2.1068(19) .
Mo1 Li2 3.073(6) .
Br1 C10 1.904(3) .
Br2 C24 1.904(3) .
O1 C6 1.353(3) .
O1 Li2 1.842(6) .
O2 C13 1.354(3) .
O3 C20 1.347(3) .
O3 Li2 1.858(6) .
O4 C27 1.354(4) .
O5 Li1 1.906(6) .
O6 Li1 1.909(5) 3_656
O7 C29 1.403(6) .
O7 C32 1.432(5) .
O7 Li1 1.919(6) .
O8 C33 1.435(4) .
O8 C36 1.449(4) .
O8 Li1 1.907(6) .
O9 C37 1.436(4) .
O9 C40 1.441(4) .
O9 Li2 1.848(6) .
Li1 O6 1.909(5) 3_656
C1 C6 1.396(5) .
C1 C2 1.396(4) .
C1 C28 1.515(4) .
C2 C3 1.397(5) .
C3 C4 1.378(5) .
C4 C5 1.401(4) .
C5 C6 1.410(4) .
C5 C7 1.505(4) .
C7 C8 1.517(4) .
C8 C9 1.390(4) .
C8 C13 1.412(4) .
C9 C10 1.384(4) .
C10 C11 1.389(4) .
C11 C12 1.391(4) .
C12 C13 1.408(4) .
C12 C14 1.524(4) .
C14 C15 1.514(4) .
C15 C16 1.393(4) .
C15 C20 1.393(4) .
C16 C17 1.395(5) .
C17 C18 1.381(5) .
C18 C19 1.394(4) .
C19 C20 1.407(4) .
C19 C21 1.524(4) .
C21 C22 1.515(4) .
C22 C23 1.388(4) .
C22 C27 1.407(4) .
C23 C24 1.387(4) .
C24 C25 1.381(4) .
C25 C26 1.399(4) .
C26 C27 1.413(4) .
C26 C28 1.524(4) .
C29 C30 1.470(11) .
C30 C31 1.411(10) .
C31 C32 1.541(8) .
C33 C34 1.514(6) .
C34 C35 1.531(6) .
C35 C36 1.507(5) .
C37 C38 1.497(5) .
C38 C39 1.485(6) .
C39 C40 1.403(6) .
O1S C4S 1.350(7) .
O1S C1S 1.414(6) .
C1S C2S 1.494(7) .
C2S C3S 1.441(10) .
C3S C4S 1.532(10) .
