#------------------------------------------------------------------------------
#$Date: 2018-09-24 09:49:13 +0300 (Mon, 24 Sep 2018) $
#$Revision: 211137 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/39/1543965.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_1543965
loop_
_publ_author_name
'Hai-Juan Du'
'Li-Wei Mi'
'Zhong-Cheng Yue'
'Yun-Yin Niu'
'Hong-Wei Hou'
_publ_section_title
;
 Templated fabrication, isomer recognition of series of
 1,1'-(alkane-1,omega-diyl)-bis(3-methylimidazolium)-induced
 polyoxometalates (omega = 1-11)
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              418
_journal_page_last               426
_journal_paper_doi               10.1016/j.ica.2013.09.050
_journal_volume                  409B
_journal_year                    2014
_chemical_formula_moiety         'Mo8 O26, H2 O, H3 O, C20 H32 N2, C10 H12 N'
_chemical_formula_sum            'C30 H53 Mo8 N3 O28'
_chemical_formula_weight         1671.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 100.868(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6049(10)
_cell_length_b                   21.9318(13)
_cell_length_c                   18.1934(10)
_cell_measurement_reflns_used    7852
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      26.3153
_cell_measurement_theta_min      2.9351
_cell_volume                     4939.3(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'A short history of SHELX (Sheldrick, 2007)'
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 16.2312
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -87.00  -43.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.2218  145.0000   89.0000 44

  2 omega    0.00   55.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8000   77.0000   30.0000 55

  3 omega   -4.00   88.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8000   37.0000  150.0000 92

  4 omega  -49.00    3.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -       19.8000  -77.0000 -150.0000 52
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0425176000
_diffrn_orient_matrix_UB_12      0.0143888000
_diffrn_orient_matrix_UB_13      -0.0139048000
_diffrn_orient_matrix_UB_21      0.0181012000
_diffrn_orient_matrix_UB_22      -0.0288680000
_diffrn_orient_matrix_UB_23      -0.0102845000
_diffrn_orient_matrix_UB_31      -0.0336648000
_diffrn_orient_matrix_UB_32      0.0026978000
_diffrn_orient_matrix_UB_33      -0.0357910000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22253
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.053
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3256
_exptl_crystal_size_max          0.2322
_exptl_crystal_size_mid          0.1737
_exptl_crystal_size_min          0.1304
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         10083
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0374
_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)+(0.0223P)²+6.0378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0817
_reflns_number_gt                7271
_reflns_number_total             10083
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2014-409B-418-426-10.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_journal_paper_doi' value
'http://dx.doi.org/10.1016/j.ica.2013.09.050' was changed to
'10.1016/j.ica.2013.09.050'.

Automatic conversion script
Id: cif_fix_values 6433 2018-09-21 13:16:33Z andrius 
;
_cod_database_code               1543965
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 '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 0.21318(4) 0.30812(2) 0.88154(2) 0.02463(11) Uani 1 1 d . . .
Mo2 Mo 0.28227(3) 0.35794(2) 1.06111(2) 0.02398(11) Uani 1 1 d . . .
Mo3 Mo 0.03643(3) 0.28772(2) 0.98737(2) 0.02011(10) Uani 1 1 d . . .
Mo4 Mo 0.10602(4) 0.33901(2) 1.16954(2) 0.02569(11) Uani 1 1 d . . .
Mo5 Mo 0.22009(4) 0.16028(2) 0.85444(2) 0.02782(12) Uani 1 1 d . . .
Mo6 Mo 0.28819(3) 0.21199(2) 1.03763(2) 0.02026(10) Uani 1 1 d . . .
Mo7 Mo 0.04294(3) 0.14239(2) 0.96189(2) 0.02282(11) Uani 1 1 d . . .
Mo8 Mo 0.11290(3) 0.19118(2) 1.14268(2) 0.02281(11) Uani 1 1 d . . .
O28 O -0.1714(3) 0.2572(3) 1.1984(3) 0.0660(14) Uani 1 1 d D . .
O0AA O 0.2953(3) 0.36603(17) 0.8656(2) 0.0380(9) Uani 1 1 d . . .
O2 O 0.1046(3) 0.31312(17) 0.81020(19) 0.0362(9) Uani 1 1 d . . .
O3 O 0.2859(3) 0.23979(16) 0.85044(18) 0.0282(8) Uani 1 1 d . . .
O4 O 0.3229(2) 0.29047(15) 0.99695(17) 0.0227(8) Uani 1 1 d . . .
O5 O 0.3260(3) 0.41901(17) 1.0177(2) 0.0377(9) Uani 1 1 d . . .
O6 O 0.1428(2) 0.34426(14) 0.96123(17) 0.0232(8) Uani 1 1 d . . .
O7 O 0.3836(3) 0.34436(16) 1.13585(19) 0.0328(9) Uani 1 1 d . . .
O8 O 0.1762(3) 0.39174(15) 1.10984(18) 0.0294(8) Uani 1 1 d . . .
O9 O -0.0638(3) 0.29250(16) 0.91177(19) 0.0304(9) Uani 1 1 d . . .
O10 O 0.1855(2) 0.27141(14) 1.08471(17) 0.0207(7) Uani 1 1 d . . .
O11 O -0.0047(3) 0.33248(15) 1.05618(18) 0.0281(8) Uani 1 1 d . . .
O12 O 0.0202(3) 0.38459(17) 1.2040(2) 0.0403(10) Uani 1 1 d . . .
O13 O 0.2118(3) 0.32930(16) 1.24194(19) 0.0332(9) Uani 1 1 d . . .
O14 O 0.0413(3) 0.25977(15) 1.17420(18) 0.0277(8) Uani 1 1 d . . .
O15 O 0.0274(3) 0.13491(16) 1.15771(19) 0.0366(9) Uani 1 1 d . . .
O16 O 0.2208(3) 0.18525(17) 1.21342(19) 0.0344(9) Uani 1 1 d . . .
O17 O 0.0036(2) 0.20874(14) 1.02778(17) 0.0215(7) Uani 1 1 d . . .
O18 O -0.0585(3) 0.15660(16) 0.88789(18) 0.0300(9) Uani 1 1 d . . .
O19 O 0.0001(3) 0.08073(16) 1.00431(19) 0.0362(9) Uani 1 1 d . . .
O20 O 0.1832(2) 0.15451(14) 1.06320(17) 0.0224(7) Uani 1 1 d . . .
O21 O 0.1498(3) 0.10769(15) 0.91427(18) 0.0300(9) Uani 1 1 d . . .
O22 O 0.3913(3) 0.20594(16) 1.11186(18) 0.0300(9) Uani 1 1 d . . .
O23 O 0.1407(2) 0.22712(14) 0.93994(17) 0.0216(7) Uani 1 1 d . . .
O24 O 0.1169(3) 0.16959(18) 0.78062(19) 0.0409(10) Uani 1 1 d . . .
O25 O 0.3309(3) 0.16734(15) 0.96887(18) 0.0272(8) Uani 1 1 d . . .
O26 O 0.3075(3) 0.11295(19) 0.8224(2) 0.0460(11) Uani 1 1 d . . .
O27 O -0.0866(4) 0.2396(2) 0.7622(3) 0.0565(12) Uani 1 1 d D . .
N1 N 1.2498(4) 0.5420(2) 0.8597(3) 0.0389(12) Uani 1 1 d . . .
N2 N 0.6298(4) 0.1866(2) 0.9551(3) 0.0406(12) Uani 1 1 d . . .
N3 N 0.1229(4) -0.0278(2) 1.1728(3) 0.0468(13) Uani 1 1 d . A .
C1 C 1.2570(5) 0.6015(3) 0.8581(3) 0.0432(15) Uani 1 1 d . . .
H1 H 1.2022 0.6273 0.8347 0.052 Uiso 1 1 calc R . .
C2 C 1.3505(4) 0.6198(2) 0.8933(3) 0.0208(11) Uani 1 1 d . . .
C3 C 1.4074(5) 0.5692(3) 0.9198(3) 0.0442(16) Uani 1 1 d . . .
H3 H 1.4773 0.5687 0.9476 0.053 Uiso 1 1 calc R . .
C4 C 1.3453(5) 0.5200(3) 0.8992(3) 0.0434(15) Uani 1 1 d . . .
H4 H 1.3634 0.4794 0.9097 0.052 Uiso 1 1 calc R . .
C5 C 1.3864(5) 0.6823(3) 0.9029(4) 0.0529(18) Uani 1 1 d . . .
H5A H 1.3304 0.7088 0.8781 0.079 Uiso 1 1 calc R . .
H5B H 1.4500 0.6876 0.8816 0.079 Uiso 1 1 calc R . .
H5C H 1.4028 0.6919 0.9552 0.079 Uiso 1 1 calc R . .
C6 C 1.1550(5) 0.5044(3) 0.8291(3) 0.0461(16) Uani 1 1 d . . .
H6A H 1.1791 0.4654 0.8133 0.055 Uiso 1 1 calc R . .
H6B H 1.1136 0.5245 0.7853 0.055 Uiso 1 1 calc R . .
C7 C 1.0838(5) 0.4942(3) 0.8854(3) 0.0461(16) Uani 1 1 d . . .
H7A H 1.0658 0.5332 0.9050 0.055 Uiso 1 1 calc R . .
H7B H 1.1227 0.4704 0.9268 0.055 Uiso 1 1 calc R . .
C8 C 0.9795(5) 0.4609(3) 0.8511(4) 0.0473(16) Uani 1 1 d . . .
H8A H 0.9457 0.4822 0.8060 0.057 Uiso 1 1 calc R . .
H8B H 0.9976 0.4202 0.8367 0.057 Uiso 1 1 calc R . .
C9 C 0.8996(5) 0.4560(3) 0.9026(4) 0.0458(16) Uani 1 1 d . . .
H9A H 0.8818 0.4966 0.9176 0.055 Uiso 1 1 calc R . .
H9B H 0.9326 0.4340 0.9474 0.055 Uiso 1 1 calc R . .
C10 C 0.7959(5) 0.4235(3) 0.8663(3) 0.0463(16) Uani 1 1 d . . .
H10A H 0.7655 0.4439 0.8198 0.056 Uiso 1 1 calc R . .
H10B H 0.8133 0.3820 0.8542 0.056 Uiso 1 1 calc R . .
C11 C 0.7126(5) 0.4219(3) 0.9156(4) 0.0580(19) Uani 1 1 d . . .
H11A H 0.6870 0.4630 0.9211 0.070 Uiso 1 1 calc R . .
H11B H 0.7466 0.4075 0.9649 0.070 Uiso 1 1 calc R . .
C12 C 0.6157(5) 0.3810(3) 0.8856(4) 0.0550(18) Uani 1 1 d . . .
H12A H 0.5590 0.3887 0.9139 0.066 Uiso 1 1 calc R . .
H12B H 0.5877 0.3915 0.8338 0.066 Uiso 1 1 calc R . .
C13 C 0.6442(5) 0.3136(3) 0.8905(3) 0.0467(16) Uani 1 1 d . . .
H13A H 0.6863 0.3050 0.9397 0.056 Uiso 1 1 calc R . .
H13B H 0.6888 0.3043 0.8539 0.056 Uiso 1 1 calc R . .
C14 C 0.5444(5) 0.2722(3) 0.8766(3) 0.0511(18) Uani 1 1 d . . .
H14A H 0.5001 0.2818 0.9132 0.061 Uiso 1 1 calc R . .
H14B H 0.5023 0.2813 0.8275 0.061 Uiso 1 1 calc R . .
C15 C 0.5699(5) 0.2048(3) 0.8809(3) 0.0525(18) Uani 1 1 d . . .
H15A H 0.5030 0.1819 0.8696 0.063 Uiso 1 1 calc R . .
H15B H 0.6124 0.1947 0.8433 0.063 Uiso 1 1 calc R . .
C16 C 0.7413(5) 0.1849(3) 0.9773(4) 0.0493(17) Uani 1 1 d . . .
H16 H 0.7923 0.1927 0.9477 0.059 Uiso 1 1 calc R . .
C17 C 0.7606(5) 0.1696(3) 1.0500(4) 0.0514(17) Uani 1 1 d . . .
H17 H 0.8284 0.1649 1.0802 0.062 Uiso 1 1 calc R . .
C18 C 0.6649(4) 0.1623(2) 1.0720(3) 0.0242(11) Uani 1 1 d . . .
C19 C 0.5889(5) 0.1727(3) 1.0142(4) 0.0434(15) Uani 1 1 d . . .
H19 H 0.5153 0.1705 1.0147 0.052 Uiso 1 1 calc R . .
C20 C 0.6486(5) 0.1472(3) 1.1467(4) 0.064(2) Uani 1 1 d . . .
H20A H 0.5726 0.1448 1.1469 0.097 Uiso 1 1 calc R . .
H20B H 0.6806 0.1782 1.1811 0.097 Uiso 1 1 calc R . .
H20C H 0.6819 0.1086 1.1616 0.097 Uiso 1 1 calc R . .
C21 C 0.0290(5) 0.0015(3) 1.1511(4) 0.0485(17) Uani 1 1 d . . .
H21 H 0.0106 0.0236 1.1069 0.058 Uiso 1 1 calc R . .
C22 C -0.0313(4) -0.0049(2) 1.1990(3) 0.0276(12) Uani 1 1 d . . .
C23 C 0.0214(6) -0.0389(3) 1.2548(4) 0.063(2) Uani 1 1 d . . .
H23 H -0.0046 -0.0507 1.2972 0.075 Uiso 1 1 calc R . .
C24 C 0.1170(6) -0.0531(3) 1.2396(4) 0.062(2) Uani 1 1 d . . .
H24 H 0.1703 -0.0762 1.2695 0.075 Uiso 1 1 calc R . .
C25 C -0.1364(6) 0.0214(4) 1.1940(5) 0.092(3) Uani 1 1 d . . .
H25A H -0.1549 0.0441 1.1482 0.138 Uiso 1 1 calc R . .
H25B H -0.1364 0.0482 1.2358 0.138 Uiso 1 1 calc R . .
H25C H -0.1885 -0.0104 1.1947 0.138 Uiso 1 1 calc R . .
C26 C 0.2101(6) -0.0348(4) 1.1303(5) 0.090(3) Uani 1 1 d . . .
C27 C 0.297(3) 0.002(2) 1.157(3) 0.078(7) Uani 0.463(10) 1 d PD A 1
H27A H 0.3220 -0.0082 1.2091 0.094 Uiso 0.463(10) 1 calc PR A 1
H27B H 0.2710 0.0437 1.1551 0.094 Uiso 0.463(10) 1 calc PR A 1
C28 C 0.393(2) 0.0000(14) 1.1183(14) 0.098(6) Uani 0.463(10) 1 d PD A 1
H28A H 0.4418 0.0326 1.1389 0.118 Uiso 0.463(10) 1 calc PR A 1
H28B H 0.4308 -0.0382 1.1318 0.118 Uiso 0.463(10) 1 calc PR A 1
C29 C 0.373(2) 0.0054(12) 1.0350(13) 0.138(7) Uani 0.463(10) 1 d PD A 1
H29A H 0.3240 0.0393 1.0214 0.165 Uiso 0.463(10) 1 calc PR A 1
H29B H 0.3353 -0.0311 1.0147 0.165 Uiso 0.463(10) 1 calc PR A 1
C30 C 0.4697(19) 0.0147(13) 0.9930(18) 0.111(6) Uani 0.463(10) 1 d PDU . 1
C27A C 0.277(3) 0.0228(17) 1.143(3) 0.078(7) Uani 0.537(10) 1 d PD A 2
H27C H 0.3075 0.0255 1.1964 0.094 Uiso 0.537(10) 1 calc PR A 2
H27D H 0.2294 0.0574 1.1308 0.094 Uiso 0.537(10) 1 calc PR A 2
C28A C 0.369(2) 0.0287(10) 1.1004(14) 0.098(6) Uani 0.537(10) 1 d PD A 2
H28C H 0.3385 0.0445 1.0512 0.118 Uiso 0.537(10) 1 calc PR A 2
H28D H 0.4179 0.0597 1.1254 0.118 Uiso 0.537(10) 1 calc PR A 2
C29A C 0.4354(18) -0.0242(9) 1.0893(13) 0.138(7) Uani 0.537(10) 1 d PD A 2
H29C H 0.3900 -0.0540 1.0588 0.165 Uiso 0.537(10) 1 calc PR A 2
H29D H 0.4627 -0.0429 1.1375 0.165 Uiso 0.537(10) 1 calc PR A 2
C30A C 0.5310(17) -0.0087(11) 1.0516(12) 0.111(6) Uani 0.537(10) 1 d PDU . 2
H28E H -0.108(3) 0.251(5) 1.190(5) 0.167 Uiso 1 1 d D . .
H28F H -0.172(7) 0.252(5) 1.2445(16) 0.167 Uiso 1 1 d D . .
H27E H -0.128(7) 0.270(3) 0.753(6) 0.167 Uiso 1 1 d D . .
H27F H -0.108(8) 0.217(4) 0.794(5) 0.167 Uiso 1 1 d D . .
H27G H -0.027(9) 0.244(10) 0.746(11) 0.44(13) 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'
O O 0.0106 0.0060 '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'
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
O0AA Mo1 O2 104.50(17) . .
O0AA Mo1 O3 101.30(17) . .
O0AA Mo1 O4 90.03(14) . .
O0AA Mo1 O6 101.24(16) . .
O0AA Mo1 O23 161.34(14) . .
O2 Mo1 O3 100.81(16) . .
O2 Mo1 O4 163.19(15) . .
O2 Mo1 O6 97.14(16) . .
O2 Mo1 O23 93.91(14) . .
O3 Mo1 O4 84.21(13) . .
O3 Mo1 O6 146.51(14) . .
O3 Mo1 O23 77.75(13) . .
O4 Mo1 O23 71.31(11) . .
O6 Mo1 O4 71.33(12) . .
O6 Mo1 O23 72.99(12) . .
O4 Mo2 O6 71.64(12) . .
O4 Mo2 O10 73.03(12) . .
O5 Mo2 O4 99.81(16) . .
O5 Mo2 O6 90.15(14) . .
O5 Mo2 O7 104.35(17) . .
O5 Mo2 O8 103.23(17) . .
O5 Mo2 O10 162.05(14) . .
O6 Mo2 O10 72.03(11) . .
O7 Mo2 O4 95.74(15) . .
O7 Mo2 O6 162.42(14) . .
O7 Mo2 O8 100.61(16) . .
O7 Mo2 O10 92.88(14) . .
O8 Mo2 O4 147.30(14) . .
O8 Mo2 O6 85.34(13) . .
O8 Mo2 O10 78.01(13) . .
O6 Mo3 O10 78.00(12) . .
O6 Mo3 O17 149.16(13) . .
O6 Mo3 O23 78.20(13) . .
O9 Mo3 O6 101.85(15) . .
O9 Mo3 O10 172.83(14) . .
O9 Mo3 O11 105.78(16) . .
O9 Mo3 O17 100.52(15) . .
O9 Mo3 O23 97.53(14) . .
O11 Mo3 O6 97.37(15) . .
O11 Mo3 O10 81.30(13) . .
O11 Mo3 O17 96.66(15) . .
O11 Mo3 O23 156.68(13) . .
O17 Mo3 O10 77.18(11) . .
O17 Mo3 O23 78.06(13) . .
O23 Mo3 O10 75.39(11) . .
O8 Mo4 O10 74.01(12) . .
O8 Mo4 O11 78.05(13) . .
O8 Mo4 O14 144.51(14) . .
O11 Mo4 O10 69.39(11) . .
O12 Mo4 O8 104.58(17) . .
O12 Mo4 O10 162.07(14) . .
O12 Mo4 O11 92.74(15) . .
O12 Mo4 O13 104.55(17) . .
O12 Mo4 O14 102.25(17) . .
O13 Mo4 O8 97.86(16) . .
O13 Mo4 O10 93.30(14) . .
O13 Mo4 O11 162.69(15) . .
O13 Mo4 O14 97.43(16) . .
O14 Mo4 O10 73.31(12) . .
O14 Mo4 O11 77.88(13) . .
O3 Mo5 O23 73.62(12) . .
O3 Mo5 O25 77.33(13) . .
O21 Mo5 O3 144.16(14) . .
O21 Mo5 O23 73.43(12) . .
O21 Mo5 O25 77.98(13) . .
O24 Mo5 O3 97.56(16) . .
O24 Mo5 O21 98.88(16) . .
O24 Mo5 O23 94.89(15) . .
O24 Mo5 O25 163.65(16) . .
O25 Mo5 O23 68.79(11) . .
O26 Mo5 O3 103.15(18) . .
O26 Mo5 O21 103.15(18) . .
O26 Mo5 O23 160.50(14) . .
O26 Mo5 O24 104.61(19) . .
O26 Mo5 O25 91.71(15) . .
O4 Mo6 Mo8 125.29(10) . .
O4 Mo6 O10 79.03(13) . .
O4 Mo6 O23 77.88(12) . .
O10 Mo6 Mo8 46.29(8) . .
O10 Mo6 O23 76.24(11) . .
O20 Mo6 Mo8 36.06(9) . .
O20 Mo6 O4 150.60(13) . .
O20 Mo6 O10 78.92(13) . .
O20 Mo6 O23 78.17(12) . .
O22 Mo6 Mo8 91.41(12) . .
O22 Mo6 O4 100.27(15) . .
O22 Mo6 O10 99.24(14) . .
O22 Mo6 O20 102.27(15) . .
O22 Mo6 O23 175.34(14) . .
O22 Mo6 O25 103.45(16) . .
O23 Mo6 Mo8 86.27(8) . .
O25 Mo6 Mo8 133.13(11) . .
O25 Mo6 O4 95.80(15) . .
O25 Mo6 O10 157.28(13) . .
O25 Mo6 O20 97.06(15) . .
O25 Mo6 O23 81.04(13) . .
O17 Mo7 O20 71.28(11) . .
O17 Mo7 O23 73.69(12) . .
O18 Mo7 O17 96.11(15) . .
O18 Mo7 O20 162.85(14) . .
O18 Mo7 O21 101.81(15) . .
O18 Mo7 O23 93.53(14) . .
O19 Mo7 O17 99.84(16) . .
O19 Mo7 O18 104.49(16) . .
O19 Mo7 O20 89.43(14) . .
O19 Mo7 O21 101.70(17) . .
O19 Mo7 O23 161.50(14) . .
O21 Mo7 O17 147.40(13) . .
O21 Mo7 O20 84.72(12) . .
O21 Mo7 O23 78.19(13) . .
O23 Mo7 O20 72.10(11) . .
O10 Mo8 Mo6 41.40(8) . .
O14 Mo8 Mo6 119.11(10) . .
O14 Mo8 O10 77.72(13) . .
O14 Mo8 O17 84.53(12) . .
O14 Mo8 O20 146.86(13) . .
O15 Mo8 Mo6 136.78(13) . .
O15 Mo8 O10 160.19(14) . .
O15 Mo8 O14 100.11(17) . .
O15 Mo8 O17 88.77(14) . .
O15 Mo8 O20 101.87(16) . .
O16 Mo8 Mo6 85.35(13) . .
O16 Mo8 O10 94.28(14) . .
O16 Mo8 O14 101.02(16) . .
O16 Mo8 O15 105.42(18) . .
O16 Mo8 O17 163.40(15) . .
O16 Mo8 O20 96.68(15) . .
O17 Mo8 Mo6 78.33(8) . .
O17 Mo8 O10 71.44(11) . .
O20 Mo8 Mo6 34.91(9) . .
O20 Mo8 O10 73.19(12) . .
O20 Mo8 O17 71.52(12) . .
H28E O28 H28F 110(3) . .
Mo1 O3 Mo5 117.74(17) . .
Mo2 O4 Mo1 103.26(13) . .
Mo6 O4 Mo1 110.62(13) . .
Mo6 O4 Mo2 109.19(15) . .
Mo1 O6 Mo2 104.33(13) . .
Mo3 O6 Mo1 110.12(15) . .
Mo3 O6 Mo2 110.42(14) . .
Mo2 O8 Mo4 118.21(17) . .
Mo2 O10 Mo3 96.24(11) . .
Mo2 O10 Mo4 85.13(10) . .
Mo3 O10 Mo4 91.08(10) . .
Mo6 O10 Mo2 92.57(12) . .
Mo6 O10 Mo3 104.49(12) . .
Mo6 O10 Mo4 164.43(14) . .
Mo6 O10 Mo8 92.31(11) . .
Mo8 O10 Mo2 163.81(14) . .
Mo8 O10 Mo3 97.47(11) . .
Mo8 O10 Mo4 86.03(11) . .
Mo3 O11 Mo4 118.23(16) . .
Mo8 O14 Mo4 118.15(17) . .
Mo3 O17 Mo7 108.91(15) . .
Mo3 O17 Mo8 110.83(13) . .
Mo7 O17 Mo8 104.33(13) . .
Mo6 O20 Mo7 109.60(14) . .
Mo6 O20 Mo8 109.02(15) . .
Mo8 O20 Mo7 104.19(13) . .
Mo7 O21 Mo5 117.63(17) . .
Mo1 O23 Mo5 85.74(10) . .
Mo3 O23 Mo1 91.91(12) . .
Mo3 O23 Mo5 164.08(14) . .
Mo3 O23 Mo6 103.88(12) . .
Mo3 O23 Mo7 92.38(12) . .
Mo6 O23 Mo1 97.46(11) . .
Mo6 O23 Mo5 92.04(11) . .
Mo7 O23 Mo1 163.09(14) . .
Mo7 O23 Mo5 85.66(10) . .
Mo7 O23 Mo6 97.36(11) . .
Mo6 O25 Mo5 118.12(16) . .
H27E O27 H27F 110(3) . .
H27E O27 H27G 112(10) . .
H27F O27 H27G 136(10) . .
C1 N1 C4 107.8(5) . .
C1 N1 C6 127.2(5) . .
C4 N1 C6 125.0(5) . .
C16 N2 C15 126.1(5) . .
C19 N2 C15 127.0(5) . .
C19 N2 C16 106.8(5) . .
C21 N3 C24 105.5(6) . .
C21 N3 C26 127.1(6) . .
C24 N3 C26 127.3(7) . .
N1 C1 H1 124.5 . .
C2 C1 N1 111.0(5) . .
C2 C1 H1 124.5 . .
C1 C2 C3 107.0(5) . .
C1 C2 C5 126.1(5) . .
C3 C2 C5 126.9(5) . .
C2 C3 H3 125.8 . .
C4 C3 C2 108.4(5) . .
C4 C3 H3 125.8 . .
N1 C4 H4 127.1 . .
C3 C4 N1 105.8(6) . .
C3 C4 H4 127.1 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 H6A 109.2 . .
N1 C6 H6B 109.2 . .
N1 C6 C7 111.9(5) . .
H6A C6 H6B 107.9 . .
C7 C6 H6A 109.2 . .
C7 C6 H6B 109.2 . .
C6 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
C6 C7 C8 111.8(5) . .
H7A C7 H7B 107.9 . .
C8 C7 H7A 109.3 . .
C8 C7 H7B 109.3 . .
C7 C8 H8A 108.8 . .
C7 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C9 C8 C7 113.9(5) . .
C9 C8 H8A 108.8 . .
C9 C8 H8B 108.8 . .
C8 C9 H9A 109.1 . .
C8 C9 H9B 109.1 . .
C8 C9 C10 112.5(5) . .
H9A C9 H9B 107.8 . .
C10 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C9 C10 H10A 109.0 . .
C9 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C11 C10 C9 112.9(5) . .
C11 C10 H10A 109.0 . .
C11 C10 H10B 109.0 . .
C10 C11 H11A 108.8 . .
C10 C11 H11B 108.8 . .
C10 C11 C12 113.6(6) . .
H11A C11 H11B 107.7 . .
C12 C11 H11A 108.8 . .
C12 C11 H11B 108.8 . .
C11 C12 H12A 109.1 . .
C11 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
C13 C12 C11 112.6(5) . .
C13 C12 H12A 109.1 . .
C13 C12 H12B 109.1 . .
C12 C13 H13A 109.0 . .
C12 C13 H13B 109.0 . .
C12 C13 C14 112.9(5) . .
H13A C13 H13B 107.8 . .
C14 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
C13 C14 H14A 108.7 . .
C13 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
C15 C14 C13 114.3(5) . .
C15 C14 H14A 108.7 . .
C15 C14 H14B 108.7 . .
N2 C15 C14 112.3(5) . .
N2 C15 H15A 109.2 . .
N2 C15 H15B 109.2 . .
C14 C15 H15A 109.2 . .
C14 C15 H15B 109.2 . .
H15A C15 H15B 107.9 . .
N2 C16 H16 126.9 . .
C17 C16 N2 106.2(6) . .
C17 C16 H16 126.9 . .
C16 C17 H17 125.8 . .
C16 C17 C18 108.3(6) . .
C18 C17 H17 125.8 . .
C17 C18 C20 126.6(5) . .
C19 C18 C17 107.7(6) . .
C19 C18 C20 125.7(5) . .
N2 C19 H19 124.5 . .
C18 C19 N2 111.0(5) . .
C18 C19 H19 124.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N3 C21 H21 124.6 . .
C22 C21 N3 110.8(5) . .
C22 C21 H21 124.6 . .
C21 C22 C23 107.9(5) . .
C21 C22 C25 125.4(6) . .
C23 C22 C25 126.6(6) . .
C22 C23 H23 125.8 . .
C24 C23 C22 108.5(6) . .
C24 C23 H23 125.8 . .
N3 C24 H24 126.3 . .
C23 C24 N3 107.3(6) . .
C23 C24 H24 126.3 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 C27A 106.4(13) . .
C27 C26 N3 112.3(18) . .
C27 C26 C27A 21(2) . .
C26 C27 H27A 107.7 . .
C26 C27 H27B 107.7 . .
C26 C27 C28 118(4) . .
H27A C27 H27B 107.1 . .
C28 C27 H27A 107.7 . .
C28 C27 H27B 107.7 . .
C27 C28 H28A 107.8 . .
C27 C28 H28B 107.8 . .
H28A C28 H28B 107.1 . .
C29 C28 C27 118(3) . .
C29 C28 H28A 107.8 . .
C29 C28 H28B 107.8 . .
C28 C29 H29A 107.2 . .
C28 C29 H29B 107.2 . .
C28 C29 C30 121(2) . .
H29A C29 H29B 106.8 . .
C30 C29 H29A 107.2 . .
C30 C29 H29B 107.2 . .
C30 C30 C29 115(4) 3_657 .
C26 C27A H27C 108.2 . .
C26 C27A H27D 108.2 . .
C26 C27A C28A 117(3) . .
H27C C27A H27D 107.3 . .
C28A C27A H27C 108.2 . .
C28A C27A H27D 108.2 . .
C27A C28A H28C 107.1 . .
C27A C28A H28D 107.1 . .
H28C C28A H28D 106.8 . .
C29A C28A C27A 121(2) . .
C29A C28A H28C 107.1 . .
C29A C28A H28D 107.1 . .
C28A C29A H29C 108.8 . .
C28A C29A H29D 108.8 . .
C28A C29A C30A 114(2) . .
H29C C29A H29D 107.7 . .
C30A C29A H29C 108.8 . .
C30A C29A H29D 108.8 . .
C29A C30A C30A 105.6(19) . 3_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O0AA 1.697(4) .
Mo1 O2 1.703(3) .
Mo1 O3 1.898(3) .
Mo1 O4 2.318(3) .
Mo1 O6 2.000(3) .
Mo1 O23 2.342(3) .
Mo2 O4 2.010(3) .
Mo2 O5 1.698(4) .
Mo2 O6 2.297(3) .
Mo2 O7 1.707(3) .
Mo2 O8 1.890(4) .
Mo2 O10 2.339(3) .
Mo3 O6 1.950(3) .
Mo3 O9 1.686(3) .
Mo3 O10 2.353(3) .
Mo3 O11 1.745(3) .
Mo3 O17 1.956(3) .
Mo3 O23 2.160(3) .
Mo4 O8 1.913(4) .
Mo4 O10 2.483(3) .
Mo4 O11 2.266(3) .
Mo4 O12 1.680(4) .
Mo4 O13 1.702(3) .
Mo4 O14 1.929(3) .
Mo5 O3 1.938(3) .
Mo5 O21 1.914(4) .
Mo5 O23 2.482(3) .
Mo5 O24 1.697(3) .
Mo5 O25 2.283(3) .
Mo5 O26 1.695(4) .
Mo6 Mo8 3.2149(7) .
Mo6 O4 1.955(3) .
Mo6 O10 2.128(3) .
Mo6 O20 1.946(3) .
Mo6 O22 1.693(3) .
Mo6 O23 2.341(3) .
Mo6 O25 1.752(3) .
Mo7 O17 2.006(3) .
Mo7 O18 1.702(3) .
Mo7 O19 1.695(4) .
Mo7 O20 2.317(3) .
Mo7 O21 1.893(4) .
Mo7 O23 2.306(3) .
Mo8 O10 2.326(3) .
Mo8 O14 1.898(3) .
Mo8 O15 1.694(4) .
Mo8 O16 1.692(3) .
Mo8 O17 2.309(3) .
Mo8 O20 2.002(3) .
O28 H28E 0.848(10) .
O28 H28F 0.848(10) .
O27 H27E 0.851(10) .
O27 H27F 0.852(10) .
O27 H27G 0.86(2) .
N1 C1 1.309(7) .
N1 C4 1.368(7) .
N1 C6 1.472(7) .
N2 C15 1.473(7) .
N2 C16 1.387(7) .
N2 C19 1.313(7) .
N3 C21 1.340(7) .
N3 C24 1.351(8) .
N3 C26 1.466(9) .
C1 H1 0.9300 .
C1 C2 1.295(7) .
C2 C3 1.360(7) .
C2 C5 1.443(7) .
C3 H3 0.9300 .
C3 C4 1.343(8) .
C4 H4 0.9300 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.501(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C7 C8 1.530(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.504(8) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.526(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 C11 1.505(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C11 C12 1.531(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.520(9) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 C14 1.532(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 C15 1.512(9) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 H16 0.9300 .
C16 C17 1.342(9) .
C17 H17 0.9300 .
C17 C18 1.350(8) .
C18 C19 1.301(7) .
C18 C20 1.451(8) .
C19 H19 0.9300 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21 0.9300 .
C21 C22 1.268(8) .
C22 C23 1.332(8) .
C22 C25 1.432(8) .
C23 H23 0.9300 .
C23 C24 1.323(9) .
C24 H24 0.9300 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.37(6) .
C26 C27A 1.51(5) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C27 C28 1.513(18) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 C29 1.494(18) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 C30 1.565(18) .
C30 C30 0.99(5) 3_657
C27A H27C 0.9700 .
C27A H27D 0.9700 .
C27A C28A 1.522(17) .
C28A H28C 0.9700 .
C28A H28D 0.9700 .
C28A C29A 1.465(16) .
C29A H29C 0.9700 .
C29A H29D 0.9700 .
C29A C30A 1.533(17) .
C30A C30A 1.93(4) 3_657
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
O28 H28E O14 0.848(10) 1.97(3) 2.798(6) 165(11) .
O28 H28F O3 0.848(10) 2.10(3) 2.917(6) 162(9) 4_566
O27 H27E O16 0.851(10) 2.14(5) 2.929(6) 154(10) 4_565
O27 H27F O13 0.852(10) 2.50(10) 2.920(6) 112(8) 4_565
O27 H27F O18 0.852(10) 2.15(6) 2.893(6) 145(9) .
O27 H27G O2 0.86(2) 2.38(19) 2.894(6) 119(17) .
O27 H27G O24 0.86(2) 2.4(2) 2.954(6) 119(18) .
