#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:40:04 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104770.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_7104770
loop_
_publ_author_name
'Wu, Qiong'
'Li, Yang-Guang'
'Wang, Yong-Hui'
'Clérac, Rodolphe'
'Lu, Ying'
'Wang, En-Bo'
_publ_section_title
;
 Polyoxometalate-based {Mn(III)2}-Schiff base composite materials
 exhibiting single-molecule magnet behaviour.
;
_journal_issue                   38
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5743
_journal_page_last               5745
_journal_paper_doi               10.1039/b909246c
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
;
2(C16H16N2O3Mn)+,Na+,(H6AlMo6O24)3-,20(H2O)
;
_chemical_formula_sum            'C32 H78 Al Mn2 Mo6 N4 Na O50'
_chemical_formula_weight         2054.47
_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                105.62(3)
_cell_angle_beta                 98.15(3)
_cell_angle_gamma                109.04(3)
_cell_formula_units_Z            1
_cell_length_a                   10.860(2)
_cell_length_b                   11.219(2)
_cell_length_c                   15.377(3)
_cell_measurement_reflns_used    15754
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.05
_cell_volume                     1650.4(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.957
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12709
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.6992
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.811
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.161
_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     520
_refine_ls_number_reflns         5566
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0470
_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)+(0.0150P)²+11.1244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                4177
_reflns_number_total             5566
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909246c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104770
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.70156(6) 0.52613(6) 0.36085(4) 0.01646(15) Uani 1 1 d . . .
Mo2 Mo 0.81632(6) 0.72235(6) 0.58255(4) 0.01716(16) Uani 1 1 d . . .
Mo3 Mo 0.61034(6) 0.69759(6) 0.72185(4) 0.01755(16) Uani 1 1 d . . .
Al1 Al 0.5000 0.5000 0.5000 0.0121(6) Uani 1 2 d S . .
O11 O 0.5929(5) 0.6848(4) 0.5690(3) 0.0156(10) Uani 1 1 d D . .
H11A H 0.555(6) 0.736(6) 0.557(5) 0.019 Uiso 1 1 d D . .
O12 O 0.4995(5) 0.5200(5) 0.3814(3) 0.0164(10) Uani 1 1 d D . .
H12A H 0.482(7) 0.582(5) 0.367(5) 0.020 Uiso 1 1 d D . .
O13 O 0.6750(5) 0.4995(4) 0.4994(3) 0.0150(10) Uani 1 1 d D . .
H13A H 0.690(7) 0.436(5) 0.512(5) 0.018 Uiso 1 1 d D . .
O14 O 0.8456(5) 0.4928(5) 0.3683(3) 0.0204(11) Uani 1 1 d . . .
O15 O 0.9574(5) 0.6853(5) 0.5865(3) 0.0230(11) Uani 1 1 d . . .
O16 O 0.5787(5) 0.3394(5) 0.3107(3) 0.0194(10) Uani 1 1 d . . .
O17 O 0.6264(5) 0.6509(5) 0.8190(3) 0.0252(11) Uani 1 1 d . . .
O18 O 0.6660(5) 0.8674(5) 0.7610(3) 0.0244(11) Uani 1 1 d . . .
O19 O 0.8723(5) 0.8925(5) 0.6264(3) 0.0242(11) Uani 1 1 d . . .
O20 O 0.7665(5) 0.6717(5) 0.6866(3) 0.0207(11) Uani 1 1 d . . .
O21 O 0.6822(5) 0.5711(5) 0.2643(3) 0.0226(11) Uani 1 1 d . . .
O22 O 0.7680(5) 0.7031(4) 0.4529(3) 0.0192(10) Uani 1 1 d . . .
Mn1 Mn 0.93307(10) 0.61446(10) 1.01953(7) 0.0153(2) Uani 1 1 d . . .
O1W O 0.7305(5) 0.6147(6) 0.9859(4) 0.0285(12) Uani 1 1 d D . .
H111 H 0.682(6) 0.629(8) 1.023(3) 0.034 Uiso 1 1 d D . .
H112 H 0.696(6) 0.612(8) 0.932(2) 0.034 Uiso 1 1 d D . .
O1 O 0.8674(4) 0.4247(4) 0.9553(3) 0.0157(10) Uani 1 1 d . . .
O2 O 0.9709(5) 0.6648(4) 0.9170(3) 0.0192(10) Uani 1 1 d . . .
N1 N 0.9153(6) 0.5820(6) 1.1374(4) 0.0186(13) Uani 1 1 d . . .
N2 N 1.0175(6) 0.8019(6) 1.1052(4) 0.0186(13) Uani 1 1 d . . .
C1 C 0.7605(7) 0.3405(7) 0.9726(5) 0.0180(15) Uani 1 1 d . . .
C2 C 0.6704(7) 0.2271(7) 0.9005(5) 0.0184(15) Uani 1 1 d . . .
H2A H 0.6836 0.2105 0.8393 0.022 Uiso 1 1 calc R . .
C3 C 0.5622(8) 0.1385(8) 0.9171(6) 0.0302(18) Uani 1 1 d . . .
H3A H 0.5001 0.0627 0.8667 0.036 Uiso 1 1 calc R . .
C4 C 0.5420(7) 0.1578(8) 1.0061(6) 0.0263(17) Uani 1 1 d . . .
H4A H 0.4660 0.0968 1.0165 0.032 Uiso 1 1 calc R . .
C5 C 0.6338(7) 0.2668(8) 1.0792(5) 0.0241(16) Uani 1 1 d . . .
H5A H 0.6230 0.2788 1.1408 0.029 Uiso 1 1 calc R . .
C6 C 0.7423(7) 0.3596(7) 1.0638(5) 0.0233(16) Uani 1 1 d . . .
C7 C 0.8345(7) 0.4717(7) 1.1438(5) 0.0193(15) Uani 1 1 d . . .
H7A H 0.8362 0.4643 1.2041 0.023 Uiso 1 1 calc R . .
C8 C 1.0018(8) 0.6953(7) 1.2210(5) 0.0238(16) Uani 1 1 d . . .
H8A H 1.0951 0.6986 1.2327 0.029 Uiso 1 1 calc R . .
H8B H 0.9674 0.6885 1.2765 0.029 Uiso 1 1 calc R . .
C9 C 0.9970(8) 0.8190(7) 1.1998(5) 0.0216(16) Uani 1 1 d . . .
H9A H 0.9088 0.8258 1.2020 0.026 Uiso 1 1 calc R . .
H9B H 1.0687 0.9012 1.2457 0.026 Uiso 1 1 calc R . .
C10 C 1.0820(7) 0.9047(7) 1.0844(5) 0.0226(16) Uani 1 1 d . . .
H10A H 1.1199 0.9890 1.1332 0.027 Uiso 1 1 calc R . .
C11 C 1.1013(7) 0.9026(7) 0.9935(5) 0.0205(15) Uani 1 1 d . . .
C12 C 1.1800(7) 1.0242(7) 0.9843(5) 0.0230(16) Uani 1 1 d . . .
H12B H 1.2190 1.1027 1.0379 0.028 Uiso 1 1 calc R . .
C13 C 1.2014(7) 1.0318(8) 0.9007(6) 0.0259(17) Uani 1 1 d . . .
H13B H 1.2558 1.1141 0.8957 0.031 Uiso 1 1 calc R . .
C14 C 1.1414(7) 0.9153(8) 0.8221(6) 0.0274(18) Uani 1 1 d . . .
H14A H 1.1528 0.9204 0.7629 0.033 Uiso 1 1 calc R . .
C15 C 1.0668(7) 0.7945(7) 0.8279(5) 0.0193(15) Uani 1 1 d . . .
H15A H 1.0298 0.7167 0.7737 0.023 Uiso 1 1 calc R . .
C16 C 1.0452(6) 0.7859(7) 0.9141(5) 0.0177(14) Uani 1 1 d U . .
Na1 Na 1.0000 0.5000 0.5000 0.0291(10) Uani 1 2 d S . .
O31 O 0.8327(6) 0.3702(6) 0.5574(4) 0.0309(13) Uani 1 1 d D . .
H311 H 0.848(8) 0.403(6) 0.6166(11) 0.037 Uiso 1 1 d D . .
H312 H 0.823(9) 0.288(3) 0.541(4) 0.037 Uiso 1 1 d D . .
O32 O 0.8681(5) 0.9270(6) 0.3998(4) 0.0312(13) Uani 1 1 d D . .
H321 H 0.857(6) 0.873(7) 0.430(5) 0.037 Uiso 1 1 d D . .
H322 H 0.946(4) 0.949(8) 0.390(6) 0.037 Uiso 1 1 d D . .
O33 O 0.8172(5) 0.4759(5) 0.7416(3) 0.0241(11) Uani 1 1 d D . .
H331 H 0.865(6) 0.515(5) 0.797(2) 0.029 Uiso 1 1 d D . .
H332 H 0.791(7) 0.528(5) 0.721(4) 0.029 Uiso 1 1 d D . .
O34 O 0.5784(7) 0.6290(7) 1.1105(4) 0.0400(15) Uani 1 1 d D . .
H341 H 0.595(9) 0.590(8) 1.148(4) 0.048 Uiso 1 1 d D . .
H342 H 0.544(9) 0.684(7) 1.133(5) 0.048 Uiso 1 1 d D . .
O35 O 0.6282(6) 0.8752(6) 0.2765(4) 0.0375(14) Uani 1 1 d D . .
H351 H 0.701(5) 0.880(7) 0.309(5) 0.045 Uiso 1 1 d D . .
H352 H 0.614(7) 0.946(5) 0.298(5) 0.045 Uiso 1 1 d D . .
O36 O 0.5620(5) 0.2840(6) 0.6574(4) 0.0284(12) Uani 1 1 d D . .
H361 H 0.502(4) 0.243(7) 0.680(4) 0.034 Uiso 1 1 d D . .
H362 H 0.637(3) 0.329(7) 0.698(3) 0.034 Uiso 1 1 d D . .
O37 O 0.5322(8) 0.1559(8) 0.4751(6) 0.026(2) Uani 0.70 1 d PU A 1
O37A O 0.463(2) 0.1148(19) 0.4669(14) 0.025(4) Uani 0.30 1 d PU B 2
O38 O 0.7035(9) 0.1725(9) 0.3520(6) 0.036(2) Uani 0.73 1 d PU C 1
O38A O 0.631(3) 0.123(2) 0.3511(16) 0.035(6) Uani 0.27 1 d PU D 2
O39 O 0.8621(10) 1.1325(11) 0.5534(7) 0.037(2) Uani 0.74 1 d PU E 1
O39A O 0.802(3) 1.113(3) 0.549(3) 0.043(9) Uani 0.26 1 d PU F 2
O40 O 0.6815(8) 1.0629(7) 0.6649(6) 0.067(2) Uani 1 1 d D . .
H401 H 0.733(9) 1.086(10) 0.630(7) 0.080 Uiso 1 1 d D . .
H402 H 0.691(10) 0.997(8) 0.679(8) 0.080 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
_geom_angle_publ_flag
O21 Mo1 O14 105.9(2) . . ?
O21 Mo1 O22 97.7(2) . . ?
O14 Mo1 O22 100.8(2) . . ?
O21 Mo1 O16 100.3(2) . . ?
O14 Mo1 O16 95.3(2) . . ?
O22 Mo1 O16 151.53(19) . . ?
O21 Mo1 O12 93.2(2) . . ?
O14 Mo1 O12 159.22(18) . . ?
O22 Mo1 O12 84.30(19) . . ?
O16 Mo1 O12 72.91(18) . . ?
O21 Mo1 O13 160.1(2) . . ?
O14 Mo1 O13 93.26(19) . . ?
O22 Mo1 O13 72.95(17) . . ?
O16 Mo1 O13 82.85(18) . . ?
O12 Mo1 O13 68.76(16) . . ?
O19 Mo2 O15 106.0(2) . . ?
O19 Mo2 O22 97.4(2) . . ?
O15 Mo2 O22 100.1(2) . . ?
O19 Mo2 O20 102.1(2) . . ?
O15 Mo2 O20 97.7(2) . . ?
O22 Mo2 O20 148.7(2) . . ?
O19 Mo2 O11 95.7(2) . . ?
O15 Mo2 O11 157.59(19) . . ?
O22 Mo2 O11 82.20(18) . . ?
O20 Mo2 O11 71.80(18) . . ?
O19 Mo2 O13 160.3(2) . . ?
O15 Mo2 O13 92.3(2) . . ?
O22 Mo2 O13 71.63(17) . . ?
O20 Mo2 O13 82.20(18) . . ?
O11 Mo2 O13 67.11(16) . . ?
O18 Mo3 O17 106.4(2) . . ?
O18 Mo3 O16 97.6(2) . 2_666 ?
O17 Mo3 O16 101.8(2) . 2_666 ?
O18 Mo3 O20 100.9(2) . . ?
O17 Mo3 O20 96.3(2) . . ?
O16 Mo3 O20 149.2(2) 2_666 . ?
O18 Mo3 O11 93.1(2) . . ?
O17 Mo3 O11 158.9(2) . . ?
O16 Mo3 O11 83.18(18) 2_666 . ?
O20 Mo3 O11 71.58(18) . . ?
O18 Mo3 O12 158.2(2) . 2_666 ?
O17 Mo3 O12 94.6(2) . 2_666 ?
O16 Mo3 O12 71.57(19) 2_666 2_666 ?
O20 Mo3 O12 82.39(19) . 2_666 ?
O11 Mo3 O12 67.27(16) . 2_666 ?
O11 Al1 O11 180.000(1) . 2_666 ?
O11 Al1 O12 84.74(19) . 2_666 ?
O11 Al1 O12 95.26(19) 2_666 2_666 ?
O11 Al1 O12 95.26(19) . . ?
O11 Al1 O12 84.74(19) 2_666 . ?
O12 Al1 O12 180.000(1) 2_666 . ?
O11 Al1 O13 84.7(2) . . ?
O11 Al1 O13 95.3(2) 2_666 . ?
O12 Al1 O13 95.67(19) 2_666 . ?
O12 Al1 O13 84.33(19) . . ?
O11 Al1 O13 95.3(2) . 2_666 ?
O11 Al1 O13 84.7(2) 2_666 2_666 ?
O12 Al1 O13 84.33(19) 2_666 2_666 ?
O12 Al1 O13 95.67(19) . 2_666 ?
O13 Al1 O13 180.000(1) . 2_666 ?
Al1 O11 Mo2 105.1(2) . . ?
Al1 O11 Mo3 104.50(19) . . ?
Mo2 O11 Mo3 92.39(17) . . ?
Al1 O11 H11A 116(5) . . ?
Mo2 O11 H11A 125(5) . . ?
Mo3 O11 H11A 110(5) . . ?
Al1 O12 Mo1 104.1(2) . . ?
Al1 O12 Mo3 103.48(19) . 2_666 ?
Mo1 O12 Mo3 92.72(17) . 2_666 ?
Al1 O12 H12A 123(5) . . ?
Mo1 O12 H12A 111(5) . . ?
Mo3 O12 H12A 118(5) 2_666 . ?
Al1 O13 Mo1 102.76(19) . . ?
Al1 O13 Mo2 103.12(19) . . ?
Mo1 O13 Mo2 91.93(16) . . ?
Al1 O13 H13A 115(5) . . ?
Mo1 O13 H13A 119(5) . . ?
Mo2 O13 H13A 121(5) . . ?
Mo1 O14 Na1 131.1(2) . . ?
Mo2 O15 Na1 133.0(3) . . ?
Mo3 O16 Mo1 117.5(2) 2_666 . ?
Mo2 O20 Mo3 117.8(2) . . ?
Mo2 O22 Mo1 118.7(2) . . ?
O2 Mn1 O1 96.0(2) . . ?
O2 Mn1 N1 172.4(2) . . ?
O1 Mn1 N1 90.0(2) . . ?
O2 Mn1 N2 92.2(2) . . ?
O1 Mn1 N2 169.1(2) . . ?
N1 Mn1 N2 81.3(2) . . ?
O2 Mn1 O1W 90.9(2) . . ?
O1 Mn1 O1W 91.5(2) . . ?
N1 Mn1 O1W 93.7(2) . . ?
N2 Mn1 O1W 95.5(2) . . ?
O2 Mn1 O1 91.21(18) . 2_767 ?
O1 Mn1 O1 79.05(19) . 2_767 ?
N1 Mn1 O1 85.3(2) . 2_767 ?
N2 Mn1 O1 93.7(2) . 2_767 ?
O1W Mn1 O1 170.5(2) . 2_767 ?
Mn1 O1W H111 128(4) . . ?
Mn1 O1W H112 121(4) . . ?
H111 O1W H112 111.0(19) . . ?
C1 O1 Mn1 120.5(4) . . ?
C1 O1 Mn1 115.9(4) . 2_767 ?
Mn1 O1 Mn1 100.95(19) . 2_767 ?
C16 O2 Mn1 129.5(4) . . ?
C7 N1 C8 121.2(6) . . ?
C7 N1 Mn1 124.8(5) . . ?
C8 N1 Mn1 114.1(4) . . ?
C10 N2 C9 120.0(6) . . ?
C10 N2 Mn1 126.2(5) . . ?
C9 N2 Mn1 113.8(4) . . ?
O1 C1 C2 119.5(6) . . ?
O1 C1 C6 121.7(7) . . ?
C2 C1 C6 118.7(6) . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 121.3(8) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.0(7) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 119.8(7) . . ?
C5 C6 C7 117.7(7) . . ?
C1 C6 C7 122.5(6) . . ?
N1 C7 C6 123.3(6) . . ?
N1 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
N1 C8 C9 105.0(6) . . ?
N1 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
N1 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
N2 C9 C8 106.0(6) . . ?
N2 C9 H9A 110.5 . . ?
C8 C9 H9A 110.5 . . ?
N2 C9 H9B 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
N2 C10 C11 125.4(7) . . ?
N2 C10 H10A 117.3 . . ?
C11 C10 H10A 117.3 . . ?
C16 C11 C12 118.9(7) . . ?
C16 C11 C10 123.2(7) . . ?
C12 C11 C10 117.8(7) . . ?
C13 C12 C11 121.8(7) . . ?
C13 C12 H12B 119.1 . . ?
C11 C12 H12B 119.1 . . ?
C12 C13 C14 118.3(7) . . ?
C12 C13 H13B 120.8 . . ?
C14 C13 H13B 120.8 . . ?
C15 C14 C13 122.1(7) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C14 C15 C16 119.8(7) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
O2 C16 C15 118.0(6) . . ?
O2 C16 C11 122.9(6) . . ?
C15 C16 C11 119.1(6) . . ?
O15 Na1 O15 180.000(1) . 2_766 ?
O15 Na1 O31 85.63(18) . . ?
O15 Na1 O31 94.37(18) 2_766 . ?
O15 Na1 O31 94.37(18) . 2_766 ?
O15 Na1 O31 85.63(18) 2_766 2_766 ?
O31 Na1 O31 180.000(1) . 2_766 ?
O15 Na1 O14 93.89(17) . 2_766 ?
O15 Na1 O14 86.11(16) 2_766 2_766 ?
O31 Na1 O14 84.42(17) . 2_766 ?
O31 Na1 O14 95.58(18) 2_766 2_766 ?
O15 Na1 O14 86.11(16) . . ?
O15 Na1 O14 93.89(17) 2_766 . ?
O31 Na1 O14 95.58(18) . . ?
O31 Na1 O14 84.42(17) 2_766 . ?
O14 Na1 O14 180.000(1) 2_766 . ?
Na1 O31 H311 112(5) . . ?
Na1 O31 H312 113(5) . . ?
H311 O31 H312 110.4(18) . . ?
H321 O32 H322 110.6(19) . . ?
H331 O33 H332 111.6(19) . . ?
H341 O34 H342 111.2(19) . . ?
H351 O35 H352 110.5(19) . . ?
H361 O36 H362 111.3(19) . . ?
H401 O40 H402 110.8(19) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O21 1.700(5) . ?
Mo1 O14 1.719(5) . ?
Mo1 O22 1.931(5) . ?
Mo1 O16 1.944(5) . ?
Mo1 O12 2.243(5) . ?
Mo1 O13 2.273(4) . ?
Mo2 O19 1.704(5) . ?
Mo2 O15 1.711(5) . ?
Mo2 O22 1.922(5) . ?
Mo2 O20 1.926(5) . ?
Mo2 O11 2.291(5) . ?
Mo2 O13 2.336(5) . ?
Mo3 O18 1.698(5) . ?
Mo3 O17 1.716(5) . ?
Mo3 O16 1.918(5) 2_666 ?
Mo3 O20 1.937(5) . ?
Mo3 O11 2.293(5) . ?
Mo3 O12 2.319(5) 2_666 ?
Al1 O11 1.895(5) . ?
Al1 O11 1.895(5) 2_666 ?
Al1 O12 1.896(4) 2_666 ?
Al1 O12 1.896(4) . ?
Al1 O13 1.904(5) . ?
Al1 O13 1.904(5) 2_666 ?
O11 H11A 0.846(10) . ?
O12 Mo3 2.319(5) 2_666 ?
O12 H12A 0.847(10) . ?
O13 H13A 0.846(10) . ?
O14 Na1 2.404(5) . ?
O15 Na1 2.370(5) . ?
O16 Mo3 1.918(5) 2_666 ?
Mn1 O2 1.867(5) . ?
Mn1 O1 1.922(5) . ?
Mn1 N1 1.966(6) . ?
Mn1 N2 1.976(6) . ?
Mn1 O1W 2.189(5) . ?
Mn1 O1 2.348(5) 2_767 ?
O1W H111 0.848(10) . ?
O1W H112 0.850(10) . ?
O1 C1 1.349(8) . ?
O1 Mn1 2.348(5) 2_767 ?
O2 C16 1.351(8) . ?
N1 C7 1.301(9) . ?
N1 C8 1.466(9) . ?
N2 C10 1.288(9) . ?
N2 C9 1.473(8) . ?
C1 C2 1.388(10) . ?
C1 C6 1.412(10) . ?
C2 C3 1.376(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(11) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(10) . ?
C5 H5A 0.9500 . ?
C6 C7 1.447(10) . ?
C7 H7A 0.9500 . ?
C8 C9 1.524(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.437(10) . ?
C10 H10A 0.9500 . ?
C11 C16 1.409(10) . ?
C11 C12 1.410(9) . ?
C12 C13 1.358(10) . ?
C12 H12B 0.9500 . ?
C13 C14 1.402(11) . ?
C13 H13B 0.9500 . ?
C14 C15 1.368(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.401(9) . ?
C15 H15A 0.9500 . ?
Na1 O15 2.370(5) 2_766 ?
Na1 O31 2.372(5) . ?
Na1 O31 2.372(5) 2_766 ?
Na1 O14 2.404(5) 2_766 ?
O31 H311 0.852(10) . ?
O31 H312 0.851(10) . ?
O32 H321 0.849(10) . ?
O32 H322 0.852(10) . ?
O33 H331 0.848(10) . ?
O33 H332 0.846(10) . ?
O34 H341 0.848(10) . ?
O34 H342 0.848(10) . ?
O35 H351 0.851(10) . ?
O35 H352 0.851(10) . ?
O36 H361 0.847(10) . ?
O36 H362 0.849(11) . ?
O40 H401 0.853(11) . ?
O40 H402 0.853(10) . ?
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
O11 H11A O37A 0.846(10) 1.87(3) 2.681(19) 159(7) 2_666
O11 H11A O37 0.846(10) 1.888(15) 2.733(10) 178(8) 2_666
O12 H12A O36 0.847(10) 1.835(13) 2.682(7) 177(7) 2_666
O13 H13A O31 0.846(10) 2.04(4) 2.779(7) 146(7) .
O1W H111 O34 0.848(10) 1.872(19) 2.707(7) 168(7) .
O1W H112 O17 0.850(10) 2.01(2) 2.841(7) 167(8) .
O31 H311 O33 0.852(10) 2.00(3) 2.812(8) 160(8) .
O31 H312 O39A 0.851(10) 1.95(4) 2.76(4) 160(6) 1_545
O31 H312 O39 0.851(10) 1.98(4) 2.773(12) 155(7) 1_545
O32 H321 O22 0.849(10) 1.99(3) 2.781(7) 156(8) .
O32 H322 O19 0.852(10) 2.28(4) 3.042(7) 149(6) 2_776
O32 H322 O39 0.852(10) 2.66(5) 3.238(12) 127(5) 2_776
O33 H331 O2 0.848(10) 2.00(3) 2.809(7) 159(5) .
O33 H332 O20 0.846(10) 1.903(18) 2.739(6) 169(6) .
O34 H341 O21 0.848(10) 2.00(4) 2.799(7) 158(8) 1_556
O34 H342 O35 0.848(10) 2.43(7) 3.045(9) 130(7) 1_556
O35 H351 O32 0.851(10) 1.94(2) 2.781(8) 168(7) .
O35 H352 O38A 0.851(10) 1.86(3) 2.69(2) 165(8) 1_565
O35 H352 O38 0.851(10) 2.26(5) 3.001(10) 146(7) 1_565
O36 H361 O35 0.847(10) 1.926(18) 2.766(8) 171(8) 2_666
O36 H362 O33 0.849(11) 1.98(3) 2.753(8) 150(6) .
O40 H401 O39A 0.853(11) 1.58(4) 2.43(3) 168(13) .
O40 H401 O39 0.853(11) 1.990(19) 2.841(13) 175(8) .
O40 H402 O18 0.853(10) 2.15(4) 2.932(8) 153(8) .
