#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/83/2018324.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2018324
loop_
_publ_author_name
'Lukashuk, Liliana V.'
'Lysenko, Andrey B.'
'Krautscheid, Harald'
'Domasevitch, Konstantin V.'
_publ_section_title
;
 New organic--inorganic frameworks incorporating iso- and
 heteropolymolybdate units and a
 3,3',5,5'-tetramethyl-4,4'-bi-1H-pyrazole-2,2'-diium multiple
 hydrogen-bond donor
;
_journal_coeditor_code           KU3054
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m378
_journal_page_last               m383
_journal_paper_doi               10.1107/S0108270111047159
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C10 H16 N4)2 [Mo8 O26] , 2H2 O'
_chemical_formula_moiety         '2(C10 H16 N4 2+), Mo8 O26 4-, 2(H2 O)'
_chemical_formula_sum            'C20 H36 Mo8 N8 O28'
_chemical_formula_weight         1604.09
_chemical_name_systematic
;
Poly[bis(3,3',5,5'-tetramethyl-4,4'-bi-1H-pyrazole-2,2'-diium)
γ-octamolybdate(VI) dihydrate]
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL97
_cell_angle_alpha                106.242(8)
_cell_angle_beta                 106.063(9)
_cell_angle_gamma                106.102(8)
_cell_formula_units_Z            1
_cell_length_a                   8.0821(8)
_cell_length_b                   11.2521(11)
_cell_length_c                   12.9231(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.40
_cell_measurement_theta_min      1.78
_cell_volume                     1000.9(2)
_computing_cell_refinement       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_collection       'IPDS Software (Stoe & Cie, 2000)'
_computing_data_reduction        'IPDS Software (Stoe & Cie, 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'φ oscillation 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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9228
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.530
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_correction_T_min  0.7184
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[X-RED (Stoe & Cie, 2001) and X-SHAPE (Stoe & Cie, 1999)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0242
_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)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0600
_reflns_number_gt                3837
_reflns_number_total             4505
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ku3054.cif
_cod_data_source_block           I
_cod_database_code               2018324
_cod_database_fobs_code          2018324
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mo Mo1 0.25330(4) 0.17846(3) 0.30772(2) 0.01366(7) Uani d . 1 1
Mo Mo2 0.12025(4) 0.43276(3) 0.34568(2) 0.01314(7) Uani d . 1 1
Mo Mo3 0.41592(4) 0.50365(2) 0.60837(2) 0.01268(7) Uani d . 1 1
Mo Mo4 0.30214(4) 0.77361(3) 0.60293(2) 0.01380(7) Uani d . 1 1
O O1 0.1004(3) 0.1106(2) 0.3647(2) 0.0184(5) Uani d . 1 1
O O2 0.4666(3) 0.1643(2) 0.4164(2) 0.0158(5) Uani d . 1 1
O O3 0.2079(3) 0.0509(2) 0.1816(2) 0.0197(5) Uani d . 1 1
O O4 0.1260(3) 0.2796(2) 0.23939(19) 0.0154(5) Uani d . 1 1
O O5 0.3441(3) 0.3826(2) 0.45000(19) 0.0151(4) Uani d . 1 1
O O6 0.0310(3) 0.5048(2) 0.2561(2) 0.0182(5) Uani d . 1 1
O O7 0.2516(3) 0.5765(2) 0.49669(19) 0.0144(4) Uani d . 1 1
O O8 0.2512(3) 0.4323(2) 0.6539(2) 0.0196(5) Uani d . 1 1
O O9 0.6099(3) 0.4713(2) 0.6753(2) 0.0161(5) Uani d . 1 1
O O10 0.4947(3) 0.6894(2) 0.70251(19) 0.0151(4) Uani d . 1 1
O O11 0.3549(3) 0.8906(2) 0.7363(2) 0.0222(5) Uani d . 1 1
O O12 0.0736(3) 0.6526(2) 0.6285(2) 0.0181(5) Uani d . 1 1
O O13 0.1664(3) 0.8157(2) 0.5046(2) 0.0223(5) Uani d . 1 1
O O14 -0.0636(5) 0.2304(3) -0.0038(3) 0.0429(8) Uani d . 1 1
H H1W -0.1006 0.1491 -0.0492 0.064 Uiso d R 1 1
H H2W -0.0095 0.2379 0.0656 0.064 Uiso d R 1 1
N N1 0.3395(4) 0.1447(3) 0.5916(2) 0.0187(6) Uani d . 1 1
H H1 0.3569 0.1223 0.5257 0.028 Uiso calc R 1 1
N N2 0.1802(4) 0.1506(3) 0.6022(2) 0.0180(6) Uani d . 1 1
H H2 0.0765 0.1319 0.5442 0.027 Uiso calc R 1 1
N N3 0.6592(4) 0.3829(3) 1.0883(3) 0.0257(7) Uani d . 1 1
H H3 0.7460 0.4504 1.1514 0.039 Uiso calc R 1 1
N N4 0.5377(4) 0.2712(3) 1.0874(3) 0.0258(7) Uani d . 1 1
H H4 0.5349 0.2538 1.1493 0.039 Uiso calc R 1 1
C C1 0.6554(5) 0.1799(4) 0.7114(3) 0.0234(7) Uani d . 1 1
H H1A 0.6471 0.1075 0.6444 0.035 Uiso calc R 1 1
H H1B 0.7093 0.1669 0.7832 0.035 Uiso calc R 1 1
H H1C 0.7348 0.2663 0.7160 0.035 Uiso calc R 1 1
C C2 0.4662(4) 0.1783(3) 0.6970(3) 0.0177(6) Uani d . 1 1
C C3 0.3866(4) 0.2073(3) 0.7775(3) 0.0166(6) Uani d . 1 1
C C4 0.2052(5) 0.1896(3) 0.7155(3) 0.0170(6) Uani d . 1 1
C C5 0.0607(5) 0.2117(4) 0.7573(3) 0.0214(7) Uani d . 1 1
H H5A 0.0232 0.2782 0.7324 0.032 Uiso calc R 1 1
H H5B 0.1100 0.2446 0.8427 0.032 Uiso calc R 1 1
H H5C -0.0478 0.1271 0.7247 0.032 Uiso calc R 1 1
C C6 0.7389(6) 0.4813(4) 0.9513(4) 0.0328(9) Uani d . 1 1
H H6A 0.6661 0.5334 0.9294 0.049 Uiso calc R 1 1
H H6B 0.7720 0.4406 0.8865 0.049 Uiso calc R 1 1
H H6C 0.8528 0.5407 1.0203 0.049 Uiso calc R 1 1
C C7 0.6265(5) 0.3747(4) 0.9783(3) 0.0220(7) Uani d . 1 1
C C8 0.4757(4) 0.2539(3) 0.9055(3) 0.0182(7) Uani d . 1 1
C C9 0.4230(5) 0.1919(4) 0.9770(3) 0.0217(7) Uani d . 1 1
C C10 0.2721(5) 0.0618(4) 0.9475(3) 0.0284(8) Uani d . 1 1
H H10A 0.3207 0.0139 0.9932 0.043 Uiso calc R 1 1
H H10B 0.2275 0.0074 0.8641 0.043 Uiso calc R 1 1
H H10C 0.1688 0.0786 0.9657 0.043 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Mo1 O1 . . 104.93(11)
O3 Mo1 O4 . . 98.60(11)
O1 Mo1 O4 . . 100.11(11)
O3 Mo1 O2 . . 100.41(11)
O1 Mo1 O2 . . 93.43(10)
O4 Mo1 O2 . . 152.92(9)
O3 Mo1 O10 . 2_666 92.63(10)
O1 Mo1 O10 . 2_666 160.53(10)
O4 Mo1 O10 . 2_666 85.20(9)
O2 Mo1 O10 . 2_666 74.86(9)
O3 Mo1 O5 . . 164.36(10)
O1 Mo1 O5 . . 89.47(10)
O4 Mo1 O5 . . 72.41(9)
O2 Mo1 O5 . . 84.47(9)
O10 Mo1 O5 2_666 . 74.18(8)
O6 Mo2 O12 . 2_566 103.36(11)
O6 Mo2 O4 . . 102.50(11)
O12 Mo2 O4 2_566 . 97.21(10)
O6 Mo2 O7 . . 104.48(10)
O12 Mo2 O7 2_566 . 97.76(10)
O4 Mo2 O7 . . 145.03(10)
O6 Mo2 O5 . . 155.42(10)
O12 Mo2 O5 2_566 . 101.22(10)
O4 Mo2 O5 . . 73.97(9)
O7 Mo2 O5 . . 72.20(9)
O6 Mo2 O9 . 2_666 84.14(10)
O12 Mo2 O9 2_566 2_666 172.42(10)
O4 Mo2 O9 . 2_666 79.91(9)
O7 Mo2 O9 . 2_666 81.15(9)
O5 Mo2 O9 . 2_666 71.27(8)
O8 Mo3 O9 . . 104.70(11)
O8 Mo3 O10 . . 101.07(11)
O9 Mo3 O10 . . 100.58(10)
O8 Mo3 O5 . . 105.33(10)
O9 Mo3 O5 . . 98.54(10)
O10 Mo3 O5 . . 142.05(10)
O8 Mo3 O7 . . 97.91(10)
O9 Mo3 O7 . . 157.34(10)
O10 Mo3 O7 . . 76.06(9)
O5 Mo3 O7 . . 73.74(9)
O8 Mo3 O5 . 2_666 177.10(10)
O9 Mo3 O5 . 2_666 75.94(9)
O10 Mo3 O5 . 2_666 76.02(9)
O5 Mo3 O5 . 2_666 77.29(9)
O7 Mo3 O5 . 2_666 81.54(8)
O13 Mo4 O11 . . 105.56(13)
O13 Mo4 O2 . 2_666 100.12(11)
O11 Mo4 O2 . 2_666 100.34(11)
O13 Mo4 O7 . . 100.36(11)
O11 Mo4 O7 . . 150.18(11)
O2 Mo4 O7 2_666 . 89.23(9)
O13 Mo4 O12 . . 94.52(11)
O11 Mo4 O12 . . 86.83(11)
O2 Mo4 O12 2_666 . 161.24(10)
O7 Mo4 O12 . . 76.56(9)
O13 Mo4 O10 . . 167.79(11)
O11 Mo4 O10 . . 86.13(11)
O2 Mo4 O10 2_666 . 73.80(9)
O7 Mo4 O10 . . 69.39(8)
O12 Mo4 O10 . . 89.57(9)
Mo4 O2 Mo1 2_666 . 115.25(11)
Mo2 O4 Mo1 . . 116.63(11)
Mo3 O5 Mo2 . . 103.56(10)
Mo3 O5 Mo1 . . 154.21(12)
Mo2 O5 Mo1 . . 93.35(8)
Mo3 O5 Mo3 . 2_666 102.71(9)
Mo2 O5 Mo3 . 2_666 95.06(8)
Mo1 O5 Mo3 . 2_666 94.89(8)
Mo2 O7 Mo4 . . 147.24(12)
Mo2 O7 Mo3 . . 106.72(10)
Mo4 O7 Mo3 . . 106.03(9)
Mo3 O9 Mo2 . 2_666 117.58(11)
Mo3 O10 Mo1 . 2_666 113.66(11)
Mo3 O10 Mo4 . . 107.58(10)
Mo1 O10 Mo4 2_666 . 92.72(8)
Mo2 O12 Mo4 2_566 . 174.18(14)
H1W O14 H2W . . 108.4
C2 N1 N2 . . 109.0(3)
C2 N1 H1 . . 125.5
N2 N1 H1 . . 125.5
C4 N2 N1 . . 109.1(3)
C4 N2 H2 . . 125.5
N1 N2 H2 . . 125.5
C7 N3 N4 . . 109.6(3)
C7 N3 H3 . . 125.2
N4 N3 H3 . . 125.2
C9 N4 N3 . . 108.9(3)
C9 N4 H4 . . 125.6
N3 N4 H4 . . 125.6
C2 C1 H1A . . 109.5
C2 C1 H1B . . 109.5
H1A C1 H1B . . 109.5
C2 C1 H1C . . 109.5
H1A C1 H1C . . 109.5
H1B C1 H1C . . 109.5
N1 C2 C3 . . 108.1(3)
N1 C2 C1 . . 120.6(3)
C3 C2 C1 . . 131.3(3)
C2 C3 C4 . . 106.7(3)
C2 C3 C8 . . 127.6(3)
C4 C3 C8 . . 125.6(3)
N2 C4 C3 . . 107.1(3)
N2 C4 C5 . . 122.8(3)
C3 C4 C5 . . 130.1(3)
C4 C5 H5A . . 109.5
C4 C5 H5B . . 109.5
H5A C5 H5B . . 109.5
C4 C5 H5C . . 109.5
H5A C5 H5C . . 109.5
H5B C5 H5C . . 109.5
C7 C6 H6A . . 109.5
C7 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C7 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
N3 C7 C8 . . 106.7(3)
N3 C7 C6 . . 122.1(3)
C8 C7 C6 . . 131.2(3)
C9 C8 C7 . . 107.1(3)
C9 C8 C3 . . 127.7(3)
C7 C8 C3 . . 125.1(3)
N4 C9 C8 . . 107.7(3)
N4 C9 C10 . . 121.7(3)
C8 C9 C10 . . 130.7(3)
C9 C10 H10A . . 109.5
C9 C10 H10B . . 109.5
H10A C10 H10B . . 109.5
C9 C10 H10C . . 109.5
H10A C10 H10C . . 109.5
H10B C10 H10C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 O3 . 1.709(2) no
Mo1 O1 . 1.717(2) no
Mo1 O4 . 1.960(2) no
Mo1 O2 . 1.977(2) no
Mo1 O10 2_666 2.226(2) no
Mo1 O5 . 2.270(2) no
Mo2 O6 . 1.704(2) no
Mo2 O12 2_566 1.767(2) no
Mo2 O4 . 1.901(2) no
Mo2 O7 . 1.920(2) no
Mo2 O5 . 2.247(2) no
Mo2 O9 2_666 2.276(2) no
Mo3 O8 . 1.693(2) no
Mo3 O9 . 1.755(2) no
Mo3 O10 . 1.914(2) no
Mo3 O5 . 1.930(2) no
Mo3 O7 . 2.173(2) no
Mo3 O5 2_666 2.438(2) no
Mo4 O13 . 1.701(2) no
Mo4 O11 . 1.702(2) no
Mo4 O2 2_666 1.917(2) no
Mo4 O7 . 2.111(2) no
Mo4 O12 . 2.137(2) no
Mo4 O10 . 2.317(2) no
O14 H1W . 0.8500 ?
O14 H2W . 0.8500 ?
N1 C2 . 1.331(4) ?
N1 N2 . 1.349(4) ?
N1 H1 . 0.8800 ?
N2 C4 . 1.343(4) ?
N2 H2 . 0.8800 ?
N3 C7 . 1.344(5) ?
N3 N4 . 1.358(4) ?
N3 H3 . 0.8800 ?
N4 C9 . 1.337(5) ?
N4 H4 . 0.8800 ?
C1 C2 . 1.483(5) ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C2 C3 . 1.378(5) ?
C3 C4 . 1.389(5) ?
C3 C8 . 1.475(5) ?
C4 C5 . 1.468(5) ?
C5 H5A . 0.9800 ?
C5 H5B . 0.9800 ?
C5 H5C . 0.9800 ?
C6 C7 . 1.480(5) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 C8 . 1.396(5) ?
C8 C9 . 1.392(5) ?
C9 C10 . 1.488(5) ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O14 H1W O3 2_555 0.85 2.16 3.010(4) 173 yes
O14 H2W O4 . 0.85 2.06 2.902(4) 173 yes
N1 H1 O2 . 0.88 1.96 2.770(4) 152 yes
N1 H1 O1 . 0.88 2.44 2.882(4) 112 yes
N2 H2 O13 2_566 0.88 2.18 2.940(4) 144 yes
N2 H2 O1 . 0.88 2.33 2.830(4) 116 yes
N3 H3 O6 1_656 0.88 2.13 2.838(4) 137 yes
N3 H3 O8 2_667 0.88 2.48 3.146(4) 133 yes
N4 H4 O10 2_667 0.88 1.95 2.724(4) 147 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
O3 Mo1 O2 Mo4 . 2_666 73.62(14)
O1 Mo1 O2 Mo4 . 2_666 179.49(13)
O4 Mo1 O2 Mo4 . 2_666 -60.3(3)
O10 Mo1 O2 Mo4 2_666 2_666 -16.30(11)
O5 Mo1 O2 Mo4 . 2_666 -91.37(12)
O6 Mo2 O4 Mo1 . . 171.68(12)
O12 Mo2 O4 Mo1 2_566 . -82.86(13)
O7 Mo2 O4 Mo1 . . 31.9(2)
O5 Mo2 O4 Mo1 . . 16.80(11)
O9 Mo2 O4 Mo1 2_666 . 90.05(12)
O3 Mo1 O4 Mo2 . . 176.38(13)
O1 Mo1 O4 Mo2 . . 69.42(14)
O2 Mo1 O4 Mo2 . . -49.4(3)
O10 Mo1 O4 Mo2 2_666 . -91.68(12)
O5 Mo1 O4 Mo2 . . -16.77(11)
O8 Mo3 O5 Mo2 . . 80.22(12)
O9 Mo3 O5 Mo2 . . -171.88(10)
O10 Mo3 O5 Mo2 . . -52.26(19)
O7 Mo3 O5 Mo2 . . -13.72(8)
O5 Mo3 O5 Mo2 2_666 . -98.48(11)
O8 Mo3 O5 Mo1 . . -49.4(3)
O9 Mo3 O5 Mo1 . . 58.5(3)
O10 Mo3 O5 Mo1 . . 178.1(2)
O7 Mo3 O5 Mo1 . . -143.3(3)
O5 Mo3 O5 Mo1 2_666 . 131.9(3)
O8 Mo3 O5 Mo3 . 2_666 178.70(10)
O9 Mo3 O5 Mo3 . 2_666 -73.40(10)
O10 Mo3 O5 Mo3 . 2_666 46.22(19)
O7 Mo3 O5 Mo3 . 2_666 84.76(10)
O5 Mo3 O5 Mo3 2_666 2_666 0.0
O6 Mo2 O5 Mo3 . . 101.7(2)
O12 Mo2 O5 Mo3 2_566 . -78.93(11)
O4 Mo2 O5 Mo3 . . -173.30(12)
O7 Mo2 O5 Mo3 . . 15.70(10)
O9 Mo2 O5 Mo3 2_666 . 102.16(11)
O6 Mo2 O5 Mo1 . . -98.0(2)
O12 Mo2 O5 Mo1 2_566 . 81.45(10)
O4 Mo2 O5 Mo1 . . -12.92(8)
O7 Mo2 O5 Mo1 . . 176.08(11)
O9 Mo2 O5 Mo1 2_666 . -97.46(9)
O6 Mo2 O5 Mo3 . 2_666 -2.7(3)
O12 Mo2 O5 Mo3 2_566 2_666 176.67(9)
O4 Mo2 O5 Mo3 . 2_666 82.30(9)
O7 Mo2 O5 Mo3 . 2_666 -88.70(9)
O9 Mo2 O5 Mo3 2_666 2_666 -2.24(7)
O3 Mo1 O5 Mo3 . . -159.4(3)
O1 Mo1 O5 Mo3 . . 43.2(3)
O4 Mo1 O5 Mo3 . . 144.0(3)
O2 Mo1 O5 Mo3 . . -50.3(3)
O10 Mo1 O5 Mo3 2_666 . -126.1(3)
O3 Mo1 O5 Mo2 . . 69.2(4)
O1 Mo1 O5 Mo2 . . -88.16(10)
O4 Mo1 O5 Mo2 . . 12.63(8)
O2 Mo1 O5 Mo2 . . 178.35(9)
O10 Mo1 O5 Mo2 2_666 . 102.54(9)
O3 Mo1 O5 Mo3 . 2_666 -26.2(4)
O1 Mo1 O5 Mo3 . 2_666 176.47(10)
O4 Mo1 O5 Mo3 . 2_666 -82.75(9)
O2 Mo1 O5 Mo3 . 2_666 82.97(9)
O10 Mo1 O5 Mo3 2_666 2_666 7.17(7)
O6 Mo2 O7 Mo4 . . 13.3(3)
O12 Mo2 O7 Mo4 2_566 . -92.7(2)
O4 Mo2 O7 Mo4 . . 152.69(18)
O5 Mo2 O7 Mo4 . . 167.9(2)
O9 Mo2 O7 Mo4 2_666 . 94.8(2)
O6 Mo2 O7 Mo3 . . -168.74(11)
O12 Mo2 O7 Mo3 2_566 . 85.23(12)
O4 Mo2 O7 Mo3 . . -29.3(2)
O5 Mo2 O7 Mo3 . . -14.12(9)
O9 Mo2 O7 Mo3 2_666 . -87.19(10)
O13 Mo4 O7 Mo2 . . -2.0(3)
O11 Mo4 O7 Mo2 . . 148.1(2)
O2 Mo4 O7 Mo2 2_666 . -102.2(2)
O12 Mo4 O7 Mo2 . . 90.2(2)
O10 Mo4 O7 Mo2 . . -175.1(3)
O13 Mo4 O7 Mo3 . . 179.97(11)
O11 Mo4 O7 Mo3 . . -29.9(2)
O2 Mo4 O7 Mo3 2_666 . 79.83(11)
O12 Mo4 O7 Mo3 . . -87.81(10)
O10 Mo4 O7 Mo3 . . 6.87(8)
O8 Mo3 O7 Mo2 . . -87.38(12)
O9 Mo3 O7 Mo2 . . 89.1(2)
O10 Mo3 O7 Mo2 . . 173.11(13)
O5 Mo3 O7 Mo2 . . 16.37(10)
O5 Mo3 O7 Mo2 2_666 . 95.51(10)
O8 Mo3 O7 Mo4 . . 91.48(11)
O9 Mo3 O7 Mo4 . . -92.1(2)
O10 Mo3 O7 Mo4 . . -8.03(10)
O5 Mo3 O7 Mo4 . . -164.78(12)
O5 Mo3 O7 Mo4 2_666 . -85.64(10)
O8 Mo3 O9 Mo2 . 2_666 -173.93(12)
O10 Mo3 O9 Mo2 . 2_666 -69.40(13)
O5 Mo3 O9 Mo2 . 2_666 77.66(13)
O7 Mo3 O9 Mo2 . 2_666 9.7(3)
O5 Mo3 O9 Mo2 2_666 2_666 3.14(10)
O8 Mo3 O10 Mo1 . 2_666 170.73(12)
O9 Mo3 O10 Mo1 . 2_666 63.29(13)
O5 Mo3 O10 Mo1 . 2_666 -55.7(2)
O7 Mo3 O10 Mo1 . 2_666 -93.76(12)
O5 Mo3 O10 Mo1 2_666 2_666 -9.18(9)
O8 Mo3 O10 Mo4 . . -88.13(12)
O9 Mo3 O10 Mo4 . . 164.43(10)
O5 Mo3 O10 Mo4 . . 45.4(2)
O7 Mo3 O10 Mo4 . . 7.37(9)
O5 Mo3 O10 Mo4 2_666 . 91.95(10)
O13 Mo4 O10 Mo3 . . -41.8(5)
O11 Mo4 O10 Mo3 . . 154.77(12)
O2 Mo4 O10 Mo3 2_666 . -103.29(12)
O7 Mo4 O10 Mo3 . . -7.87(10)
O12 Mo4 O10 Mo3 . . 67.91(11)
O13 Mo4 O10 Mo1 . 2_666 74.0(5)
O11 Mo4 O10 Mo1 . 2_666 -89.36(10)
O2 Mo4 O10 Mo1 2_666 2_666 12.59(8)
O7 Mo4 O10 Mo1 . 2_666 108.00(10)
O12 Mo4 O10 Mo1 . 2_666 -176.21(9)
C2 N1 N2 C4 . . 0.6(4)
C7 N3 N4 C9 . . -1.5(4)
N2 N1 C2 C3 . . -0.4(4)
N2 N1 C2 C1 . . 179.8(3)
N1 C2 C3 C4 . . 0.0(4)
C1 C2 C3 C4 . . 179.8(3)
N1 C2 C3 C8 . . -177.6(3)
C1 C2 C3 C8 . . 2.3(6)
N1 N2 C4 C3 . . -0.6(4)
N1 N2 C4 C5 . . 177.2(3)
C2 C3 C4 N2 . . 0.4(4)
C8 C3 C4 N2 . . 178.0(3)
C2 C3 C4 C5 . . -177.2(3)
C8 C3 C4 C5 . . 0.4(6)
N4 N3 C7 C8 . . 1.2(4)
N4 N3 C7 C6 . . -179.2(4)
N3 C7 C8 C9 . . -0.5(4)
C6 C7 C8 C9 . . -180.0(4)
N3 C7 C8 C3 . . 176.7(3)
C6 C7 C8 C3 . . -2.7(7)
C2 C3 C8 C9 . . -120.6(4)
C4 C3 C8 C9 . . 62.2(5)
C2 C3 C8 C7 . . 62.7(5)
C4 C3 C8 C7 . . -114.4(4)
N3 N4 C9 C8 . . 1.2(4)
N3 N4 C9 C10 . . -179.3(3)
C7 C8 C9 N4 . . -0.5(4)
C3 C8 C9 N4 . . -177.6(4)
C7 C8 C9 C10 . . -179.9(4)
C3 C8 C9 C10 . . 3.0(6)
