#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500677.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_4500677
loop_
_publ_author_name
'Liu, Hai-Yan'
'Wu, Hua'
'Yang, Jin'
'Liu, Ying-Ying'
'Liu, Bo'
'Liu, Yun-Yu'
'Ma, Jian-Fang'
_publ_section_title
;
 pH-Dependent Assembly of 1D to 3D Octamolybdate Hybrid Materials Based on
 a New Flexible Bis-[(pyridyl)-benzimidazole] Ligand
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2920
_journal_paper_doi               10.1021/cg200095c
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C28 H32 Mo8 N6 O28'
_chemical_formula_sum            'C28 H32 Mo8 N6 O28'
_chemical_formula_weight         1668.12
_chemical_name_systematic
;
 ?
;
_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                96.766(4)
_cell_angle_beta                 102.504(4)
_cell_angle_gamma                116.635(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6482(4)
_cell_length_b                   9.8674(4)
_cell_length_c                   14.1812(7)
_cell_measurement_reflns_used    5221
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3
_cell_measurement_theta_min      1.5
_cell_volume                     1141.92(11)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9312
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    2.222
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5221
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0279
_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)+(0.0392P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0581
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                3593
_reflns_number_total             5221
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg200095c_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        1141.92(9)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4500677
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
Mo1 Mo 0.51639(4) -0.16266(4) 0.52254(3) 0.01386(10) Uani 1 1 d .
Mo2 Mo 0.69556(4) 0.18454(4) 0.70675(3) 0.01501(10) Uani 1 1 d .
Mo3 Mo 0.29517(4) 0.18355(4) 0.64006(3) 0.01745(10) Uani 1 1 d .
Mo4 Mo 0.10985(4) -0.15461(4) 0.45105(3) 0.01600(10) Uani 1 1 d .
C1 C 0.2366(6) 0.2125(6) 0.9901(4) 0.0316(12) Uani 1 1 d .
C2 C 0.3439(7) 0.3153(7) 1.0801(4) 0.0500(17) Uani 1 1 d .
H2 H 0.4133 0.2918 1.1229 0.060 Uiso 1 1 calc R
C3 C 0.3427(9) 0.4531(8) 1.1030(5) 0.070(2) Uani 1 1 d .
H3 H 0.4138 0.5256 1.1627 0.083 Uiso 1 1 calc R
C4 C 0.2366(9) 0.4886(8) 1.0388(5) 0.067(2) Uani 1 1 d .
H4 H 0.2397 0.5837 1.0573 0.080 Uiso 1 1 calc R
C5 C 0.1302(8) 0.3873(7) 0.9505(4) 0.0517(18) Uani 1 1 d .
H5 H 0.0600 0.4102 0.9081 0.062 Uiso 1 1 calc R
C6 C 0.1324(6) 0.2482(6) 0.9273(4) 0.0319(13) Uani 1 1 d .
C7 C 0.0882(6) 0.0141(6) 0.8566(3) 0.0241(11) Uani 1 1 d .
C8 C 0.0179(6) -0.1308(6) 0.7802(4) 0.0272(11) Uani 1 1 d .
C9 C -0.1459(7) -0.1976(6) 0.7237(4) 0.0376(14) Uani 1 1 d .
H9 H -0.2093 -0.1546 0.7384 0.045 Uiso 1 1 calc R
C10 C -0.2113(8) -0.3276(6) 0.6464(5) 0.0479(17) Uani 1 1 d .
H10 H -0.3195 -0.3730 0.6080 0.058 Uiso 1 1 calc R
C11 C 0.1066(6) -0.1993(6) 0.7563(4) 0.0317(12) Uani 1 1 d .
H11 H 0.2154 -0.1572 0.7928 0.038 Uiso 1 1 calc R
C12 C 0.0350(7) -0.3292(6) 0.6789(4) 0.0394(14) Uani 1 1 d .
H12 H 0.0944 -0.3761 0.6629 0.047 Uiso 1 1 calc R
C13 C 0.2883(6) -0.0176(6) 0.9883(4) 0.0323(13) Uani 1 1 d .
H13A H 0.2252 -0.1280 0.9547 0.039 Uiso 1 1 calc R
H13B H 0.2935 -0.0077 1.0580 0.039 Uiso 1 1 calc R
C14 C 0.4595(6) 0.0470(6) 0.9797(4) 0.0329(13) Uani 1 1 d .
H14A H 0.5247 0.1557 1.0167 0.039 Uiso 1 1 calc R
H14B H 0.4551 0.0427 0.9103 0.039 Uiso 1 1 calc R
N1 N 0.2060(5) 0.0654(5) 0.9441(3) 0.0257(9) Uani 1 1 d .
N2 N 0.0404(5) 0.1210(5) 0.8459(3) 0.0261(10) Uani 1 1 d .
N3 N -0.1200(7) -0.3877(6) 0.6270(4) 0.0439(13) Uani 1 1 d D
O1 O 0.3161(4) 0.1701(4) 0.7601(2) 0.0311(8) Uani 1 1 d .
O2 O 0.2789(3) 0.1240(3) 0.4766(2) 0.0182(7) Uani 1 1 d .
O3 O 0.6780(4) 0.1458(4) 0.8185(2) 0.0280(8) Uani 1 1 d .
O4 O 0.5416(4) -0.0903(3) 0.6472(2) 0.0198(7) Uani 1 1 d .
O5 O 0.1694(4) -0.0767(3) 0.5803(2) 0.0203(7) Uani 1 1 d .
O6 O 0.0312(4) -0.3488(4) 0.4419(3) 0.0293(8) Uani 1 1 d .
O7 O 0.3771(4) 0.3780(4) 0.6471(3) 0.0326(9) Uani 1 1 d .
O8 O 0.7983(4) 0.3822(4) 0.7329(2) 0.0277(8) Uani 1 1 d .
O9 O 0.4064(4) -0.3600(4) 0.5051(2) 0.0245(7) Uani 1 1 d .
O10 O 0.3443(3) -0.1148(3) 0.4600(2) 0.0149(6) Uani 1 1 d .
O11 O 0.1365(4) -0.1429(3) 0.3116(2) 0.0183(7) Uani 1 1 d .
O12 O 0.4852(3) 0.1604(3) 0.6309(2) 0.0172(7) Uani 1 1 d .
O13 O -0.0690(4) -0.1316(4) 0.4071(2) 0.0295(8) Uani 1 1 d .
O1W O 0.3670(6) -0.3301(7) 0.7384(4) 0.0569(12) Uani 1 1 d D
H1A H 0.359(10) -0.416(5) 0.713(5) 0.09(3) Uiso 1 1 d D
H1B H 0.426(8) -0.253(6) 0.718(6) 0.10(3) Uiso 1 1 d D
H2A H -0.025(6) 0.130(6) 0.792(4) 0.035(15) Uiso 1 1 d .
H3A H -0.154(7) -0.471(4) 0.583(3) 0.06(2) Uiso 1 1 d 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'
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
O9 Mo1 O4 103.38(15) . .
O9 Mo1 O2 105.11(14) . 2_656
O4 Mo1 O2 103.29(14) . 2_656
O9 Mo1 O10 101.00(13) . .
O4 Mo1 O10 98.23(12) . .
O2 Mo1 O10 140.96(13) 2_656 .
O9 Mo1 O12 97.61(14) . 2_656
O4 Mo1 O12 158.30(13) . 2_656
O2 Mo1 O12 76.04(12) 2_656 2_656
O10 Mo1 O12 72.13(11) . 2_656
O9 Mo1 O10 176.16(12) . 2_656
O4 Mo1 O10 78.01(12) . 2_656
O2 Mo1 O10 77.89(11) 2_656 2_656
O10 Mo1 O10 75.22(12) . 2_656
O12 Mo1 O10 80.70(11) 2_656 2_656
O8 Mo2 O3 103.71(16) . .
O8 Mo2 O11 99.36(14) . 2_656
O3 Mo2 O11 104.02(14) . 2_656
O8 Mo2 O12 95.92(14) . .
O3 Mo2 O12 107.07(14) . .
O11 Mo2 O12 140.78(13) 2_656 .
O8 Mo2 O10 102.68(14) . 2_656
O3 Mo2 O10 153.61(14) . 2_656
O11 Mo2 O10 71.49(11) 2_656 2_656
O12 Mo2 O10 69.99(11) . 2_656
O8 Mo2 O4 172.16(13) . .
O3 Mo2 O4 83.76(14) . .
O11 Mo2 O4 80.87(12) 2_656 .
O12 Mo2 O4 79.38(11) . .
O10 Mo2 O4 69.87(11) 2_656 .
O7 Mo3 O1 104.69(17) . .
O7 Mo3 O13 96.95(15) . 2_556
O1 Mo3 O13 101.71(15) . 2_556
O7 Mo3 O12 98.31(15) . .
O1 Mo3 O12 95.44(14) . .
O13 Mo3 O12 153.30(13) 2_556 .
O7 Mo3 O5 162.25(15) . .
O1 Mo3 O5 93.01(14) . .
O13 Mo3 O5 77.90(12) 2_556 .
O12 Mo3 O5 80.93(12) . .
O7 Mo3 O2 93.10(15) . .
O1 Mo3 O2 159.23(14) . .
O13 Mo3 O2 86.37(12) 2_556 .
O12 Mo3 O2 71.06(11) . .
O5 Mo3 O2 69.77(11) . .
O6 Mo4 O5 102.58(15) . .
O6 Mo4 O13 103.81(16) . .
O5 Mo4 O13 101.71(14) . .
O6 Mo4 O11 101.00(14) . .
O5 Mo4 O11 152.33(13) . .
O13 Mo4 O11 86.41(13) . .
O6 Mo4 O10 94.72(14) . .
O5 Mo4 O10 90.88(12) . .
O13 Mo4 O10 154.56(15) . .
O11 Mo4 O10 72.89(11) . .
O6 Mo4 O2 167.38(13) . .
O5 Mo4 O2 74.65(12) . .
O13 Mo4 O2 88.80(13) . .
O11 Mo4 O2 79.18(11) . .
O10 Mo4 O2 73.17(10) . .
C2 C1 N1 131.7(5) . .
C2 C1 C6 121.2(5) . .
N1 C1 C6 107.0(4) . .
C3 C2 C1 116.5(5) . .
C3 C2 H2 121.7 . .
C1 C2 H2 121.7 . .
C2 C3 C4 121.9(6) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 121.7(6) . .
C5 C4 H4 119.2 . .
C3 C4 H4 119.2 . .
C4 C5 C6 116.2(5) . .
C4 C5 H5 121.9 . .
C6 C5 H5 121.9 . .
N2 C6 C5 131.0(5) . .
N2 C6 C1 106.5(4) . .
C5 C6 C1 122.5(5) . .
N2 C7 N1 109.3(4) . .
N2 C7 C8 121.8(4) . .
N1 C7 C8 128.9(4) . .
C11 C8 C9 118.4(5) . .
C11 C8 C7 123.4(5) . .
C9 C8 C7 118.0(5) . .
C10 C9 C8 119.0(5) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
N3 C10 C9 119.7(5) . .
N3 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
C12 C11 C8 120.1(5) . .
C12 C11 H11 120.0 . .
C8 C11 H11 120.0 . .
N3 C12 C11 119.5(5) . .
N3 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
N1 C13 C14 111.7(4) . .
N1 C13 H13A 109.3 . .
C14 C13 H13A 109.3 . .
N1 C13 H13B 109.3 . .
C14 C13 H13B 109.3 . .
H13A C13 H13B 107.9 . .
C13 C14 C14 111.2(5) . 2_657
C13 C14 H14A 109.4 . .
C14 C14 H14A 109.4 2_657 .
C13 C14 H14B 109.4 . .
C14 C14 H14B 109.4 2_657 .
H14A C14 H14B 108.0 . .
C7 N1 C1 108.1(4) . .
C7 N1 C13 127.7(4) . .
C1 N1 C13 124.1(4) . .
C7 N2 C6 109.0(4) . .
C7 N2 H2A 132(3) . .
C6 N2 H2A 118(3) . .
C10 N3 C12 123.3(5) . .
C10 N3 H3A 125(4) . .
C12 N3 H3A 112(4) . .
Mo1 O2 Mo3 105.02(13) 2_656 .
Mo1 O2 Mo4 108.17(12) 2_656 .
Mo3 O2 Mo4 95.01(11) . .
Mo1 O4 Mo2 115.40(15) . .
Mo4 O5 Mo3 119.23(15) . .
Mo1 O10 Mo4 144.23(16) . .
Mo1 O10 Mo2 104.28(12) . 2_656
Mo4 O10 Mo2 97.40(11) . 2_656
Mo1 O10 Mo1 104.78(12) . 2_656
Mo4 O10 Mo1 100.62(10) . 2_656
Mo2 O10 Mo1 96.36(11) 2_656 2_656
Mo2 O11 Mo4 111.94(13) 2_656 .
Mo2 O12 Mo3 145.19(17) . .
Mo2 O12 Mo1 108.59(13) . 2_656
Mo3 O12 Mo1 103.93(12) . 2_656
Mo4 O13 Mo3 160.0(2) . 2_556
H1A O1W H1B 115(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O9 1.703(3) .
Mo1 O4 1.748(3) .
Mo1 O2 1.833(3) 2_656
Mo1 O10 1.983(3) .
Mo1 O12 2.175(3) 2_656
Mo1 O10 2.400(3) 2_656
Mo2 O8 1.692(3) .
Mo2 O3 1.700(3) .
Mo2 O11 1.902(3) 2_656
Mo2 O12 1.973(3) .
Mo2 O10 2.280(3) 2_656
Mo2 O4 2.362(3) .
Mo3 O7 1.696(3) .
Mo3 O1 1.698(3) .
Mo3 O13 1.938(3) 2_556
Mo3 O12 1.976(3) .
Mo3 O5 2.243(3) .
Mo3 O2 2.277(3) .
Mo4 O6 1.691(3) .
Mo4 O5 1.759(3) .
Mo4 O13 1.826(3) .
Mo4 O11 2.059(3) .
Mo4 O10 2.087(3) .
Mo4 O2 2.417(3) .
C1 C2 1.382(7) .
C1 N1 1.389(6) .
C1 C6 1.390(7) .
C2 C3 1.366(8) .
C2 H2 0.9300 .
C3 C4 1.412(9) .
C3 H3 0.9300 .
C4 C5 1.360(8) .
C4 H4 0.9300 .
C5 C6 1.384(7) .
C5 H5 0.9300 .
C6 N2 1.383(6) .
C7 N2 1.339(6) .
C7 N1 1.347(6) .
C7 C8 1.458(6) .
C8 C11 1.376(7) .
C8 C9 1.402(7) .
C9 C10 1.374(8) .
C9 H9 0.9300 .
C10 N3 1.318(8) .
C10 H10 0.9300 .
C11 C12 1.368(7) .
C11 H11 0.9300 .
C12 N3 1.327(7) .
C12 H12 0.9300 .
C13 N1 1.477(5) .
C13 C14 1.521(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C14 1.544(9) 2_657
C14 H14A 0.9700 .
C14 H14B 0.9700 .
N2 H2A 0.92(5) .
N3 H3A 0.85(4) .
O2 Mo1 1.833(3) 2_656
O10 Mo2 2.280(3) 2_656
O10 Mo1 2.400(3) 2_656
O11 Mo2 1.902(3) 2_656
O12 Mo1 2.175(3) 2_656
O13 Mo3 1.938(3) 2_556
O1W H1A 0.84(7) .
O1W H1B 0.85(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O7 0.84(7) 2.23(7) 3.067(6) 172(8) 1_545
N2 H2A O11 0.92(5) 1.68(5) 2.596(5) 175(5) 2_556
N3 H3A O9 0.85(4) 2.20(5) 2.799(6) 128(5) 2_546
O1W H1B O4 0.85(6) 2.02(7) 2.864(6) 171(8) .
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
N1 C1 C2 C3 180.0(6) . .
C6 C1 C2 C3 -0.6(10) . .
C1 C2 C3 C4 0.5(11) . .
C2 C3 C4 C5 -0.1(13) . .
C3 C4 C5 C6 -0.2(12) . .
C4 C5 C6 N2 178.9(6) . .
C4 C5 C6 C1 0.1(10) . .
C2 C1 C6 N2 -178.7(5) . .
N1 C1 C6 N2 0.8(6) . .
C2 C1 C6 C5 0.3(10) . .
N1 C1 C6 C5 179.9(6) . .
N2 C7 C8 C11 142.9(5) . .
N1 C7 C8 C11 -36.1(8) . .
N2 C7 C8 C9 -32.6(7) . .
N1 C7 C8 C9 148.5(5) . .
C11 C8 C9 C10 -0.5(8) . .
C7 C8 C9 C10 175.2(5) . .
C8 C9 C10 N3 0.4(9) . .
C9 C8 C11 C12 0.1(8) . .
C7 C8 C11 C12 -175.3(5) . .
C8 C11 C12 N3 0.4(8) . .
N1 C13 C14 C14 -176.6(5) . 2_657
N2 C7 N1 C1 -1.2(6) . .
C8 C7 N1 C1 177.8(5) . .
N2 C7 N1 C13 177.0(5) . .
C8 C7 N1 C13 -4.0(9) . .
C2 C1 N1 C7 179.7(6) . .
C6 C1 N1 C7 0.2(6) . .
C2 C1 N1 C13 1.4(9) . .
C6 C1 N1 C13 -178.0(5) . .
C14 C13 N1 C7 104.9(6) . .
C14 C13 N1 C1 -77.2(6) . .
N1 C7 N2 C6 1.7(6) . .
C8 C7 N2 C6 -177.4(5) . .
C5 C6 N2 C7 179.5(6) . .
C1 C6 N2 C7 -1.5(6) . .
C9 C10 N3 C12 0.2(9) . .
C11 C12 N3 C10 -0.6(9) . .
O7 Mo3 O2 Mo1 81.35(16) . 2_656
O1 Mo3 O2 Mo1 -67.9(4) . 2_656
O13 Mo3 O2 Mo1 178.12(15) 2_556 2_656
O12 Mo3 O2 Mo1 -16.37(13) . 2_656
O5 Mo3 O2 Mo1 -103.44(14) . 2_656
O7 Mo3 O2 Mo4 -168.30(13) . .
O1 Mo3 O2 Mo4 42.5(4) . .
O13 Mo3 O2 Mo4 -71.53(12) 2_556 .
O12 Mo3 O2 Mo4 93.97(12) . .
O5 Mo3 O2 Mo4 6.90(9) . .
O6 Mo4 O2 Mo1 20.1(7) . 2_656
O5 Mo4 O2 Mo1 99.04(16) . 2_656
O13 Mo4 O2 Mo1 -158.48(17) . 2_656
O11 Mo4 O2 Mo1 -71.90(14) . 2_656
O10 Mo4 O2 Mo1 3.32(13) . 2_656
O6 Mo4 O2 Mo3 -87.5(6) . .
O5 Mo4 O2 Mo3 -8.58(11) . .
O13 Mo4 O2 Mo3 93.91(13) . .
O11 Mo4 O2 Mo3 -179.51(11) . .
O10 Mo4 O2 Mo3 -104.30(12) . .
O9 Mo1 O4 Mo2 178.72(14) . .
O2 Mo1 O4 Mo2 69.35(16) 2_656 .
O10 Mo1 O4 Mo2 -77.84(15) . .
O12 Mo1 O4 Mo2 -16.2(4) 2_656 .
O10 Mo1 O4 Mo2 -4.95(12) 2_656 .
O8 Mo2 O4 Mo1 24.2(10) . .
O3 Mo2 O4 Mo1 -173.44(18) . .
O11 Mo2 O4 Mo1 -68.10(16) 2_656 .
O12 Mo2 O4 Mo1 77.84(16) . .
O10 Mo2 O4 Mo1 5.43(13) 2_656 .
O6 Mo4 O5 Mo3 177.26(16) . .
O13 Mo4 O5 Mo3 -75.52(19) . .
O11 Mo4 O5 Mo3 29.4(3) . .
O10 Mo4 O5 Mo3 82.22(16) . .
O2 Mo4 O5 Mo3 9.95(13) . .
O7 Mo3 O5 Mo4 5.0(5) . .
O1 Mo3 O5 Mo4 -178.95(18) . .
O13 Mo3 O5 Mo4 79.71(18) 2_556 .
O12 Mo3 O5 Mo4 -83.91(17) . .
O2 Mo3 O5 Mo4 -10.86(14) . .
O9 Mo1 O10 Mo4 46.8(3) . .
O4 Mo1 O10 Mo4 -58.6(3) . .
O2 Mo1 O10 Mo4 178.2(2) 2_656 .
O12 Mo1 O10 Mo4 141.4(3) 2_656 .
O10 Mo1 O10 Mo4 -133.8(3) 2_656 .
O9 Mo1 O10 Mo2 -78.66(16) . 2_656
O4 Mo1 O10 Mo2 175.90(13) . 2_656
O2 Mo1 O10 Mo2 52.7(2) 2_656 2_656
O12 Mo1 O10 Mo2 15.88(11) 2_656 2_656
O10 Mo1 O10 Mo2 100.69(15) 2_656 2_656
O9 Mo1 O10 Mo1 -179.34(14) . 2_656
O4 Mo1 O10 Mo1 75.21(14) . 2_656
O2 Mo1 O10 Mo1 -47.9(2) 2_656 2_656
O12 Mo1 O10 Mo1 -84.81(13) 2_656 2_656
O10 Mo1 O10 Mo1 0.0 2_656 2_656
O6 Mo4 O10 Mo1 -44.0(3) . .
O5 Mo4 O10 Mo1 58.7(3) . .
O13 Mo4 O10 Mo1 179.0(3) . .
O11 Mo4 O10 Mo1 -144.1(3) . .
O2 Mo4 O10 Mo1 132.3(3) . .
O6 Mo4 O10 Mo2 83.25(14) . 2_656
O5 Mo4 O10 Mo2 -174.05(12) . 2_656
O13 Mo4 O10 Mo2 -53.7(3) . 2_656
O11 Mo4 O10 Mo2 -16.82(10) . 2_656
O2 Mo4 O10 Mo2 -100.38(12) . 2_656
O6 Mo4 O10 Mo1 -178.81(14) . 2_656
O5 Mo4 O10 Mo1 -76.11(13) . 2_656
O13 Mo4 O10 Mo1 44.2(3) . 2_656
O11 Mo4 O10 Mo1 81.12(12) . 2_656
O2 Mo4 O10 Mo1 -2.45(10) . 2_656
O6 Mo4 O11 Mo2 -69.83(18) . 2_656
O5 Mo4 O11 Mo2 78.2(3) . 2_656
O13 Mo4 O11 Mo2 -173.21(17) . 2_656
O10 Mo4 O11 Mo2 21.77(13) . 2_656
O2 Mo4 O11 Mo2 97.32(15) . 2_656
O8 Mo2 O12 Mo3 -73.4(3) . .
O3 Mo2 O12 Mo3 32.9(3) . .
O11 Mo2 O12 Mo3 173.9(2) 2_656 .
O10 Mo2 O12 Mo3 -174.8(3) 2_656 .
O4 Mo2 O12 Mo3 112.9(3) . .
O8 Mo2 O12 Mo1 84.83(16) . 2_656
O3 Mo2 O12 Mo1 -168.85(15) . 2_656
O11 Mo2 O12 Mo1 -27.8(3) 2_656 2_656
O10 Mo2 O12 Mo1 -16.54(11) 2_656 2_656
O4 Mo2 O12 Mo1 -88.82(13) . 2_656
O7 Mo3 O12 Mo2 82.0(3) . .
O1 Mo3 O12 Mo2 -23.7(3) . .
O13 Mo3 O12 Mo2 -153.7(3) 2_556 .
O5 Mo3 O12 Mo2 -115.9(3) . .
O2 Mo3 O12 Mo2 172.5(3) . .
O7 Mo3 O12 Mo1 -76.77(16) . 2_656
O1 Mo3 O12 Mo1 177.48(15) . 2_656
O13 Mo3 O12 Mo1 47.4(4) 2_556 2_656
O5 Mo3 O12 Mo1 85.29(13) . 2_656
O2 Mo3 O12 Mo1 13.67(11) . 2_656
O6 Mo4 O13 Mo3 5.2(6) . 2_556
O5 Mo4 O13 Mo3 -101.0(6) . 2_556
O11 Mo4 O13 Mo3 105.7(6) . 2_556
O10 Mo4 O13 Mo3 140.8(5) . 2_556
O2 Mo4 O13 Mo3 -175.1(6) . 2_556
