#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500680.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_4500680
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         'C56 H50 Cu Mo8 N12 O26'
_chemical_formula_sum            'C56 H50 Cu Mo8 N12 O26'
_chemical_formula_weight         2138.14
_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                104.956(3)
_cell_angle_beta                 95.054(2)
_cell_angle_gamma                110.967(3)
_cell_formula_units_Z            1
_cell_length_a                   10.9471(3)
_cell_length_b                   11.5905(4)
_cell_length_c                   14.5109(5)
_cell_measurement_reflns_used    7499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.0
_cell_volume                     1627.46(10)
_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 1.000
_diffrn_measured_fraction_theta_max 0.849
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13427
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1043
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.162
_refine_diff_density_min         -2.149
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7499
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.903
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0491P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                4122
_reflns_number_total             7499
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg200095c_si_002.cif
_cod_data_source_block           4
_cod_original_cell_volume        1627.46(9)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4500680
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
Cu1 Cu 0.0000 0.0000 0.0000 0.0487(4) Uani 1 2 d S
Mo1 Mo 0.46949(5) 0.11731(5) 0.19100(4) 0.02784(15) Uani 1 1 d .
Mo2 Mo 0.59862(5) 0.14910(5) -0.02018(4) 0.02404(14) Uani 1 1 d .
Mo3 Mo 0.33155(5) 0.22481(5) 0.04057(4) 0.02714(15) Uani 1 1 d .
Mo4 Mo 0.26269(5) -0.04922(5) -0.12879(4) 0.02456(14) Uani 1 1 d .
C1 C 0.7859(7) 0.4043(7) -0.2589(6) 0.0449(19) Uani 1 1 d .
C2 C 0.8716(8) 0.5009(7) -0.1747(8) 0.068(3) Uani 1 1 d .
H2 H 0.8465 0.5135 -0.1145 0.082 Uiso 1 1 calc R
C3 C 0.9969(8) 0.5768(8) -0.1869(8) 0.072(3) Uani 1 1 d .
H3 H 1.0569 0.6430 -0.1334 0.087 Uiso 1 1 calc R
C4 C 1.0349(8) 0.5562(9) -0.2776(9) 0.075(3) Uani 1 1 d .
H4 H 1.1199 0.6082 -0.2822 0.090 Uiso 1 1 calc R
C5 C 0.9511(8) 0.4622(8) -0.3591(8) 0.065(3) Uani 1 1 d .
H5 H 0.9772 0.4508 -0.4189 0.078 Uiso 1 1 calc R
C6 C 0.8229(8) 0.3821(7) -0.3500(7) 0.051(2) Uani 1 1 d .
C7 C 0.6215(7) 0.2491(6) -0.3717(6) 0.0378(17) Uani 1 1 d .
C8 C 0.4885(7) 0.1510(6) -0.4207(5) 0.0347(16) Uani 1 1 d .
C9 C 0.4344(7) 0.1449(7) -0.5144(6) 0.0441(18) Uani 1 1 d .
H9 H 0.4847 0.2001 -0.5459 0.053 Uiso 1 1 calc R
C10 C 0.3089(7) 0.0586(7) -0.5582(6) 0.0482(19) Uani 1 1 d .
H10 H 0.2736 0.0559 -0.6198 0.058 Uiso 1 1 calc R
C11 C 0.2826(8) -0.0267(7) -0.4297(6) 0.050(2) Uani 1 1 d .
H11 H 0.2312 -0.0879 -0.4029 0.060 Uiso 1 1 calc R
C12 C 0.4100(8) 0.0610(7) -0.3802(6) 0.0486(19) Uani 1 1 d .
H12 H 0.4432 0.0597 -0.3194 0.058 Uiso 1 1 calc R
C13 C 0.5661(7) 0.3291(7) -0.2052(6) 0.0432(18) Uani 1 1 d .
H13A H 0.6193 0.3811 -0.1407 0.052 Uiso 1 1 calc R
H13B H 0.5093 0.2444 -0.2025 0.052 Uiso 1 1 calc R
C14 C 0.4808(6) 0.3952(6) -0.2391(5) 0.0359(16) Uani 1 1 d .
H14A H 0.5385 0.4815 -0.2385 0.043 Uiso 1 1 calc R
H14B H 0.4335 0.3458 -0.3056 0.043 Uiso 1 1 calc R
C15 C 0.3816(7) 0.4063(7) -0.1759(5) 0.0440(19) Uani 1 1 d .
H15A H 0.3292 0.3208 -0.1720 0.053 Uiso 1 1 calc R
H15B H 0.4293 0.4617 -0.1107 0.053 Uiso 1 1 calc R
C16 C 0.2897(6) 0.4605(6) -0.2126(5) 0.0409(18) Uani 1 1 d .
H16A H 0.2353 0.4748 -0.1651 0.049 Uiso 1 1 calc R
H16B H 0.3421 0.5440 -0.2198 0.049 Uiso 1 1 calc R
C17 C 0.2148(7) 0.3803(6) -0.3979(6) 0.0397(17) Uani 1 1 d .
C18 C 0.3153(8) 0.4708(7) -0.4275(7) 0.053(2) Uani 1 1 d .
H18 H 0.3844 0.5412 -0.3822 0.063 Uiso 1 1 calc R
C19 C 0.3075(9) 0.4511(8) -0.5253(7) 0.058(2) Uani 1 1 d .
H19 H 0.3744 0.5069 -0.5473 0.070 Uiso 1 1 calc R
C20 C 0.2002(9) 0.3483(8) -0.5925(6) 0.058(2) Uani 1 1 d .
H20 H 0.1955 0.3383 -0.6585 0.070 Uiso 1 1 calc R
C21 C 0.1001(8) 0.2604(7) -0.5629(6) 0.0488(19) Uani 1 1 d .
H21 H 0.0276 0.1931 -0.6077 0.059 Uiso 1 1 calc R
C22 C 0.1126(7) 0.2770(6) -0.4634(6) 0.0405(18) Uani 1 1 d .
C23 C 0.0887(7) 0.2625(6) -0.3219(6) 0.0375(17) Uani 1 1 d .
C24 C 0.0428(6) 0.2045(6) -0.2448(5) 0.0326(15) Uani 1 1 d .
C25 C 0.0059(6) 0.0720(6) -0.2669(5) 0.0355(16) Uani 1 1 d .
H25 H 0.0013 0.0221 -0.3296 0.043 Uiso 1 1 calc R
C26 C -0.0240(6) 0.0145(6) -0.1956(5) 0.0365(16) Uani 1 1 d .
H26 H -0.0497 -0.0750 -0.2116 0.044 Uiso 1 1 calc R
C27 C 0.0369(6) 0.2708(6) -0.1529(6) 0.0411(18) Uani 1 1 d .
H27 H 0.0528 0.3587 -0.1363 0.049 Uiso 1 1 calc R
C28 C 0.0071(7) 0.2051(7) -0.0864(6) 0.0443(19) Uani 1 1 d .
H28 H 0.0044 0.2508 -0.0242 0.053 Uiso 1 1 calc R
N1 N 0.6551(5) 0.3150(5) -0.2760(4) 0.0386(14) Uani 1 1 d .
N2 N 0.7167(6) 0.2846(6) -0.4200(5) 0.0457(16) Uani 1 1 d .
N3 N 0.2345(6) -0.0225(6) -0.5157(5) 0.0425(15) Uani 1 1 d D
N4 N 0.2018(5) 0.3737(5) -0.3068(4) 0.0372(14) Uani 1 1 d .
N5 N 0.0334(6) 0.2019(5) -0.4140(4) 0.0411(14) Uani 1 1 d .
N6 N -0.0178(5) 0.0805(6) -0.1061(5) 0.0440(15) Uani 1 1 d .
O1 O 0.3222(4) 0.0392(4) 0.2195(4) 0.0426(12) Uani 1 1 d .
O2 O 0.5183(4) -0.0355(4) 0.1454(3) 0.0269(10) Uani 1 1 d .
O3 O 0.5791(4) 0.1969(4) 0.2997(3) 0.0407(12) Uani 1 1 d .
O4 O 0.4403(4) 0.2588(4) 0.1604(3) 0.0312(10) Uani 1 1 d .
O5 O 0.3969(4) 0.0324(4) 0.0249(3) 0.0242(9) Uani 1 1 d .
O6 O 0.6600(4) 0.1754(4) 0.1169(3) 0.0285(10) Uani 1 1 d .
O7 O 0.7423(4) 0.2199(4) -0.0547(3) 0.0320(10) Uani 1 1 d .
O8 O 0.5301(4) 0.2671(4) -0.0008(3) 0.0287(10) Uani 1 1 d .
O9 O 0.2080(4) -0.0975(4) -0.2517(3) 0.0349(11) Uani 1 1 d .
O10 O 0.3314(4) 0.3702(4) 0.0409(3) 0.0350(11) Uani 1 1 d .
O11 O 0.2861(4) 0.1275(4) -0.0946(3) 0.0278(10) Uani 1 1 d .
O12 O 0.1231(4) -0.1081(4) -0.0841(3) 0.0326(11) Uani 1 1 d .
O13 O 0.1774(4) 0.1440(4) 0.0665(3) 0.0332(10) Uani 1 1 d .
H3A H 0.152(2) -0.074(4) -0.542(4) 0.018(16) 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'
Cu Cu 0.3201 1.2651 '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
O13 Cu1 O13 180.0(5) 2 .
O13 Cu1 N6 91.8(2) 2 2
O13 Cu1 N6 88.2(2) . 2
O13 Cu1 N6 88.2(2) 2 .
O13 Cu1 N6 91.8(2) . .
N6 Cu1 N6 180.0(3) 2 .
O13 Cu1 O12 85.82(15) 2 2
O13 Cu1 O12 94.18(15) . 2
N6 Cu1 O12 91.6(2) 2 2
N6 Cu1 O12 88.4(2) . 2
O13 Cu1 O12 94.18(15) 2 .
O13 Cu1 O12 85.82(15) . .
N6 Cu1 O12 88.4(2) 2 .
N6 Cu1 O12 91.6(2) . .
O12 Cu1 O12 180.0(2) 2 .
O1 Mo1 O3 105.0(2) . .
O1 Mo1 O4 101.36(19) . .
O3 Mo1 O4 101.23(19) . .
O1 Mo1 O2 97.82(18) . .
O3 Mo1 O2 99.81(18) . .
O4 Mo1 O2 146.64(17) . .
O1 Mo1 O5 96.23(19) . .
O3 Mo1 O5 158.27(18) . .
O4 Mo1 O5 78.64(15) . .
O2 Mo1 O5 72.32(15) . .
O1 Mo1 O6 164.96(19) . .
O3 Mo1 O6 86.41(18) . .
O4 Mo1 O6 85.62(15) . .
O2 Mo1 O6 70.17(14) . .
O5 Mo1 O6 71.89(14) . .
O1 Mo1 Mo2 86.05(16) . 2_655
O3 Mo1 Mo2 135.01(14) . 2_655
O4 Mo1 Mo2 119.47(13) . 2_655
O2 Mo1 Mo2 35.23(12) . 2_655
O5 Mo1 Mo2 40.89(9) . 2_655
O6 Mo1 Mo2 78.93(9) . 2_655
O7 Mo2 O8 103.77(19) . .
O7 Mo2 O6 102.06(19) . .
O8 Mo2 O6 96.43(18) . .
O7 Mo2 O2 101.53(19) . 2_655
O8 Mo2 O2 97.22(17) . 2_655
O6 Mo2 O2 148.97(16) . 2_655
O7 Mo2 O5 101.24(17) . 2_655
O8 Mo2 O5 154.99(16) . 2_655
O6 Mo2 O5 78.24(15) . 2_655
O2 Mo2 O5 77.63(15) 2_655 2_655
O7 Mo2 O5 175.38(16) . .
O8 Mo2 O5 80.76(15) . .
O6 Mo2 O5 78.09(15) . .
O2 Mo2 O5 76.80(15) 2_655 .
O5 Mo2 O5 74.24(14) 2_655 .
O7 Mo2 Mo4 92.96(14) . 2_655
O8 Mo2 Mo4 131.59(14) . 2_655
O6 Mo2 Mo4 35.24(11) . 2_655
O2 Mo2 Mo4 123.73(11) 2_655 2_655
O5 Mo2 Mo4 46.16(11) 2_655 2_655
O5 Mo2 Mo4 84.53(9) . 2_655
O7 Mo2 Mo1 90.76(14) . 2_655
O8 Mo2 Mo1 133.37(14) . 2_655
O6 Mo2 Mo1 123.86(11) . 2_655
O2 Mo2 Mo1 36.15(11) 2_655 2_655
O5 Mo2 Mo1 45.62(11) 2_655 2_655
O5 Mo2 Mo1 85.40(9) . 2_655
Mo4 Mo2 Mo1 90.510(19) 2_655 2_655
O10 Mo3 O13 104.18(19) . .
O10 Mo3 O4 104.69(19) . .
O13 Mo3 O4 98.53(19) . .
O10 Mo3 O11 103.58(19) . .
O13 Mo3 O11 95.70(19) . .
O4 Mo3 O11 143.98(16) . .
O10 Mo3 O8 93.54(17) . .
O13 Mo3 O8 162.10(17) . .
O4 Mo3 O8 79.05(17) . .
O11 Mo3 O8 77.37(16) . .
O12 Mo4 O9 104.8(2) . .
O12 Mo4 O11 98.76(18) . .
O9 Mo4 O11 100.96(19) . .
O12 Mo4 O6 99.05(18) . 2_655
O9 Mo4 O6 101.10(18) . 2_655
O11 Mo4 O6 146.95(17) . 2_655
O12 Mo4 O2 163.27(18) . 2_655
O9 Mo4 O2 91.24(17) . 2_655
O11 Mo4 O2 82.61(15) . 2_655
O6 Mo4 O2 72.62(15) 2_655 2_655
O12 Mo4 O5 91.71(18) . .
O9 Mo4 O5 163.27(17) . .
O11 Mo4 O5 78.91(15) . .
O6 Mo4 O5 72.94(15) 2_655 .
O2 Mo4 O5 72.11(14) 2_655 .
O12 Mo4 Mo2 85.90(14) . 2_655
O9 Mo4 Mo2 135.89(14) . 2_655
O11 Mo4 Mo2 119.88(13) . 2_655
O6 Mo4 Mo2 34.89(12) 2_655 2_655
O2 Mo4 Mo2 79.09(10) 2_655 2_655
O5 Mo4 Mo2 40.97(9) . 2_655
N1 C1 C2 132.3(8) . .
N1 C1 C6 104.7(7) . .
C2 C1 C6 122.9(8) . .
C3 C2 C1 115.8(9) . .
C2 C3 C4 121.9(9) . .
C5 C4 C3 122.0(8) . .
C4 C5 C6 118.1(9) . .
N2 C6 C1 110.0(6) . .
N2 C6 C5 130.5(9) . .
C1 C6 C5 119.3(8) . .
N2 C7 N1 114.5(6) . .
N2 C7 C8 121.6(7) . .
N1 C7 C8 123.9(6) . .
C12 C8 C9 116.9(6) . .
C12 C8 C7 123.7(7) . .
C9 C8 C7 119.4(6) . .
C10 C9 C8 119.7(7) . .
N3 C10 C9 121.8(7) . .
N3 C11 C12 119.4(7) . .
C11 C12 C8 120.6(7) . .
N1 C13 C14 108.2(6) . .
C15 C14 C13 112.2(6) . .
C16 C15 C14 113.0(6) . .
N4 C16 C15 112.3(5) . .
N4 C17 C22 108.5(6) . .
N4 C17 C18 129.5(7) . .
C22 C17 C18 121.9(7) . .
C19 C18 C17 117.6(8) . .
C18 C19 C20 120.7(7) . .
C21 C20 C19 121.5(8) . .
C20 C21 C22 117.4(7) . .
C17 C22 N5 109.1(7) . .
C17 C22 C21 120.8(7) . .
N5 C22 C21 130.0(7) . .
N5 C23 N4 113.3(7) . .
N5 C23 C24 121.6(6) . .
N4 C23 C24 124.5(7) . .
C27 C24 C25 117.2(6) . .
C27 C24 C23 126.1(6) . .
C25 C24 C23 116.6(6) . .
C26 C25 C24 119.5(6) . .
N6 C26 C25 122.6(6) . .
C28 C27 C24 118.8(6) . .
N6 C28 C27 123.2(7) . .
C7 N1 C1 106.5(6) . .
C7 N1 C13 128.9(6) . .
C1 N1 C13 121.6(6) . .
C7 N2 C6 104.3(6) . .
C10 N3 C11 121.4(7) . .
C17 N4 C23 104.2(6) . .
C17 N4 C16 128.9(6) . .
C23 N4 C16 126.8(6) . .
C23 N5 C22 104.8(6) . .
C26 N6 C28 118.1(7) . .
C26 N6 Cu1 118.1(5) . .
C28 N6 Cu1 121.9(5) . .
Mo2 O2 Mo1 108.63(18) 2_655 .
Mo2 O2 Mo4 110.94(17) 2_655 2_655
Mo1 O2 Mo4 105.63(17) . 2_655
Mo3 O4 Mo1 118.9(2) . .
Mo2 O5 Mo1 93.49(15) 2_655 .
Mo2 O5 Mo4 92.87(14) 2_655 .
Mo1 O5 Mo4 161.98(17) . .
Mo2 O5 Mo2 105.76(14) 2_655 .
Mo1 O5 Mo2 97.86(14) . .
Mo4 O5 Mo2 96.61(14) . .
Mo2 O6 Mo4 109.87(19) . 2_655
Mo2 O6 Mo1 108.54(17) . .
Mo4 O6 Mo1 103.44(17) 2_655 .
Mo2 O8 Mo3 120.4(2) . .
Mo4 O11 Mo3 118.0(2) . .
Mo4 O12 Cu1 130.4(2) . .
Mo3 O13 Cu1 140.0(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O13 2.002(4) 2
Cu1 O13 2.002(4) .
Cu1 N6 2.025(6) 2
Cu1 N6 2.025(6) .
Cu1 O12 2.363(4) 2
Cu1 O12 2.363(4) .
Mo1 O1 1.690(4) .
Mo1 O3 1.704(5) .
Mo1 O4 1.927(4) .
Mo1 O2 1.999(4) .
Mo1 O5 2.299(4) .
Mo1 O6 2.393(4) .
Mo1 Mo2 3.2110(8) 2_655
Mo2 O7 1.681(4) .
Mo2 O8 1.756(4) .
Mo2 O6 1.951(4) .
Mo2 O2 1.955(4) 2_655
Mo2 O5 2.106(4) 2_655
Mo2 O5 2.389(4) .
Mo2 Mo4 3.2078(8) 2_655
Mo2 Mo1 3.2110(8) 2_655
Mo3 O10 1.684(4) .
Mo3 O13 1.741(4) .
Mo3 O4 1.882(4) .
Mo3 O11 1.911(4) .
Mo3 O8 2.224(4) .
Mo4 O12 1.697(4) .
Mo4 O9 1.705(4) .
Mo4 O11 1.893(4) .
Mo4 O6 1.968(4) 2_655
Mo4 O2 2.305(4) 2_655
Mo4 O5 2.317(4) .
Mo4 Mo2 3.2078(8) 2_655
C1 N1 1.388(9) .
C1 C2 1.403(11) .
C1 C6 1.405(11) .
C2 C3 1.395(11) .
C3 C4 1.402(14) .
C4 C5 1.362(12) .
C5 C6 1.419(10) .
C6 N2 1.385(10) .
C7 N2 1.310(8) .
C7 N1 1.345(9) .
C7 C8 1.461(9) .
C8 C12 1.392(9) .
C8 C9 1.408(10) .
C9 C10 1.351(10) .
C10 N3 1.330(9) .
C11 N3 1.331(9) .
C11 C12 1.388(10) .
C13 N1 1.495(8) .
C13 C14 1.525(9) .
C14 C15 1.500(9) .
C15 C16 1.490(9) .
C16 N4 1.473(8) .
C17 N4 1.361(9) .
C17 C22 1.362(9) .
C17 C18 1.408(10) .
C18 C19 1.369(11) .
C19 C20 1.396(11) .
C20 C21 1.390(10) .
C21 C22 1.394(10) .
C22 N5 1.384(9) .
C23 N5 1.310(9) .
C23 N4 1.381(8) .
C23 C24 1.483(9) .
C24 C27 1.377(9) .
C24 C25 1.379(8) .
C25 C26 1.371(9) .
C26 N6 1.308(9) .
C27 C28 1.369(10) .
C28 N6 1.316(8) .
O2 Mo2 1.955(4) 2_655
O2 Mo4 2.305(4) 2_655
O5 Mo2 2.106(4) 2_655
O6 Mo4 1.968(4) 2_655
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
N3 H3A N5 0.87(4) 1.96(4) 2.825(8) 172(5) 2_554
