#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:40:04 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180150 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104771.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_7104771
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+,(H6CrMo6O24)3-,20(H2O)
;
_chemical_formula_sum            'C32 H78 Cr Mn2 Mo6 N4 Na O50'
_chemical_formula_weight         2079.49
_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                105.47(3)
_cell_angle_beta                 98.24(3)
_cell_angle_gamma                109.18(3)
_cell_formula_units_Z            1
_cell_length_a                   10.896(2)
_cell_length_b                   11.223(2)
_cell_length_c                   15.417(3)
_cell_measurement_temperature    150(2)
_cell_volume                     1660.0(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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0336
_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            12844
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_T_max  0.6906
_exptl_absorpt_correction_T_min  0.6418
_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    2.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1035
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         5772
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0266
_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)+(0.0275P)²+2.8651P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                5064
_reflns_number_total             5772
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b909246c.txt
_cod_data_source_block           2
_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               7104771
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 0.11101(3) 0.19851(3) 0.722757(18) 0.01685(8) Uani 1 1 d . . .
Mo2 Mo -0.20271(3) -0.02654(3) 0.639634(18) 0.01575(8) Uani 1 1 d . . .
Mo3 Mo 0.31793(3) 0.22336(3) 0.582884(19) 0.01621(8) Uani 1 1 d . . .
Cr1 Cr 0.0000 0.0000 0.5000 0.01249(15) Uani 1 2 d S . .
O11 O -0.1810(2) -0.0004(2) 0.50037(15) 0.0152(5) Uani 1 1 d D . .
H111 H -0.203(4) 0.060(3) 0.488(3) 0.018 Uiso 1 1 d D . .
O12 O 0.0006(2) -0.0202(2) 0.62303(15) 0.0145(5) Uani 1 1 d D . .
H121 H 0.027(4) -0.077(3) 0.636(2) 0.017 Uiso 1 1 d D . .
O13 O 0.0972(2) 0.1920(2) 0.57196(15) 0.0154(5) Uani 1 1 d D . .
H131 H 0.067(4) 0.247(3) 0.560(2) 0.019 Uiso 1 1 d D . .
O14 O -0.0784(2) 0.1602(2) 0.68989(15) 0.0181(5) Uani 1 1 d . . .
O15 O -0.1855(3) -0.0730(2) 0.73615(16) 0.0236(5) Uani 1 1 d . . .
O16 O 0.2682(2) 0.2030(2) 0.45246(15) 0.0193(5) Uani 1 1 d . . .
O17 O 0.3751(3) 0.3934(2) 0.62590(17) 0.0252(6) Uani 1 1 d . . .
O18 O 0.1277(3) 0.1521(3) 0.81969(16) 0.0272(6) Uani 1 1 d . . .
O19 O -0.3450(3) 0.0082(2) 0.63224(16) 0.0231(5) Uani 1 1 d . . .
O20 O 0.1671(3) 0.3687(2) 0.76260(17) 0.0274(6) Uani 1 1 d . . .
O21 O 0.4587(3) 0.1863(2) 0.58740(16) 0.0236(5) Uani 1 1 d . . .
O22 O 0.2666(2) 0.1725(2) 0.68614(15) 0.0192(5) Uani 1 1 d . . .
Mn1 Mn 0.43332(5) 0.11451(5) 1.01925(3) 0.01506(12) Uani 1 1 d . . .
O1W O 0.2313(3) 0.1161(3) 0.98636(18) 0.0282(6) Uani 1 1 d D . .
H1WA H 0.190(3) 0.114(4) 0.9346(13) 0.034 Uiso 1 1 d D . .
H1WB H 0.186(3) 0.122(4) 1.0260(18) 0.034 Uiso 1 1 d D . .
O1 O 0.4709(2) 0.1652(2) 0.91620(15) 0.0193(5) Uani 1 1 d . . .
O2 O 0.3674(2) -0.0751(2) 0.95510(15) 0.0162(5) Uani 1 1 d . . .
N1 N 0.5175(3) 0.3023(3) 1.10413(18) 0.0181(6) Uani 1 1 d . . .
N2 N 0.4146(3) 0.0813(3) 1.13719(19) 0.0178(6) Uani 1 1 d . . .
C1 C 0.6017(4) 0.4017(3) 0.9923(2) 0.0205(7) Uani 1 1 d . . .
C2 C 0.5445(3) 0.2846(3) 0.9133(2) 0.0179(7) Uani 1 1 d . . .
C3 C 0.5669(4) 0.2942(4) 0.8275(3) 0.0242(8) Uani 1 1 d . . .
H3A H 0.5298 0.2165 0.7734 0.029 Uiso 1 1 calc R . .
C4 C 0.6428(4) 0.4161(4) 0.8213(3) 0.0277(8) Uani 1 1 d . . .
H4A H 0.6556 0.4212 0.7625 0.033 Uiso 1 1 calc R . .
C5 C 0.7008(4) 0.5314(4) 0.8994(3) 0.0288(8) Uani 1 1 d . . .
H5A H 0.7545 0.6140 0.8944 0.035 Uiso 1 1 calc R . .
C6 C 0.6796(4) 0.5242(3) 0.9834(3) 0.0257(8) Uani 1 1 d . . .
H6A H 0.7179 0.6029 1.0368 0.031 Uiso 1 1 calc R . .
C7 C 0.5811(4) 0.4046(3) 1.0828(2) 0.0211(7) Uani 1 1 d . . .
H7A H 0.6177 0.4893 1.1309 0.025 Uiso 1 1 calc R . .
C8 C 0.2428(4) -0.1400(3) 1.0634(2) 0.0205(7) Uani 1 1 d . . .
C9 C 0.2609(3) -0.1589(3) 0.9726(2) 0.0181(7) Uani 1 1 d . . .
C10 C 0.1693(4) -0.2725(3) 0.9003(2) 0.0231(8) Uani 1 1 d . . .
H10A H 0.1812 -0.2888 0.8389 0.028 Uiso 1 1 calc R . .
C11 C 0.0613(4) -0.3613(4) 0.9177(3) 0.0295(9) Uani 1 1 d . . .
H11A H -0.0011 -0.4375 0.8678 0.035 Uiso 1 1 calc R . .
C12 C 0.0424(4) -0.3407(4) 1.0071(3) 0.0305(9) Uani 1 1 d . . .
H12A H -0.0330 -0.4014 1.0181 0.037 Uiso 1 1 calc R . .
C13 C 0.1340(4) -0.2320(4) 1.0791(3) 0.0265(8) Uani 1 1 d . . .
H13A H 0.1231 -0.2191 1.1405 0.032 Uiso 1 1 calc R . .
C14 C 0.3358(4) -0.0270(3) 1.1431(2) 0.0197(7) Uani 1 1 d . . .
H14A H 0.3378 -0.0345 1.2032 0.024 Uiso 1 1 calc R . .
C15 C 0.4984(4) 0.3189(3) 1.1990(2) 0.0247(8) Uani 1 1 d . . .
H15A H 0.4110 0.3266 1.2020 0.030 Uiso 1 1 calc R . .
H15B H 0.5709 0.4008 1.2445 0.030 Uiso 1 1 calc R . .
C16 C 0.5022(4) 0.1956(3) 1.2204(2) 0.0221(8) Uani 1 1 d . . .
H16A H 0.5951 0.1984 1.2318 0.027 Uiso 1 1 calc R . .
H16B H 0.4684 0.1894 1.2759 0.027 Uiso 1 1 calc R . .
Na1 Na 0.5000 0.0000 0.5000 0.0288(5) Uani 1 2 d S . .
O31 O 0.3327(3) -0.1309(3) 0.55817(19) 0.0312(6) Uani 1 1 d D . .
H311 H 0.327(5) -0.2109(18) 0.542(2) 0.037 Uiso 1 1 d D . .
H312 H 0.340(5) -0.100(3) 0.6163(10) 0.037 Uiso 1 1 d D . .
O32 O 0.0624(3) -0.2163(3) 0.65833(19) 0.0301(6) Uani 1 1 d D . .
H321 H 0.1391(19) -0.168(4) 0.696(2) 0.036 Uiso 1 1 d D . .
H322 H 0.012(3) -0.266(3) 0.682(2) 0.036 Uiso 1 1 d D . .
O33 O 0.0781(4) 0.1281(3) 1.1099(2) 0.0437(8) Uani 1 1 d D . .
H331 H 0.110(5) 0.102(4) 1.152(2) 0.052 Uiso 1 1 d D . .
H332 H 0.071(5) 0.202(3) 1.135(3) 0.052 Uiso 1 1 d D . .
O34 O 0.3664(3) 0.4272(3) 0.3996(2) 0.0347(6) Uani 1 1 d D . .
H341 H 0.349(4) 0.356(3) 0.414(3) 0.042 Uiso 1 1 d D . .
H342 H 0.4491(15) 0.463(4) 0.403(3) 0.042 Uiso 1 1 d D . .
O35 O 0.3172(3) -0.0232(3) 0.74104(17) 0.0276(6) Uani 1 1 d D . .
H351 H 0.363(4) 0.006(3) 0.7961(12) 0.033 Uiso 1 1 d D . .
H352 H 0.289(4) 0.033(3) 0.728(2) 0.033 Uiso 1 1 d D . .
O36 O 0.1263(3) 0.3753(3) 0.2772(2) 0.0439(8) Uani 1 1 d D . .
H361 H 0.204(2) 0.386(4) 0.306(3) 0.053 Uiso 1 1 d D . .
H362 H 0.114(4) 0.448(3) 0.290(3) 0.053 Uiso 1 1 d D . .
O37 O 0.3610(6) 0.6334(6) 0.5535(4) 0.0425(13) Uani 0.72 1 d PU A 1
O37A O 0.2912(17) 0.6022(16) 0.5425(13) 0.056(5) Uani 0.28 1 d PU B 2
O38 O 0.0311(5) -0.3459(5) 0.4738(4) 0.0319(12) Uani 0.70 1 d PU C 1
O38A O -0.0340(14) -0.3832(11) 0.4687(9) 0.032(3) Uani 0.30 1 d PU D 2
O39 O 0.2020(6) -0.3263(5) 0.3519(4) 0.0428(12) Uani 0.72 1 d PU E 1
O39A O 0.1323(16) -0.3768(13) 0.3501(10) 0.044(3) Uani 0.28 1 d PU F 2
O40 O -0.1831(5) -0.5647(4) 0.3336(3) 0.0778(13) Uani 1 1 d D . .
H401 H -0.186(6) -0.502(4) 0.311(3) 0.078 Uiso 1 1 d D . .
H402 H -0.127(5) -0.525(4) 0.388(2) 0.078 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'
Cr Cr 0.3209 0.6236 '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'
Na Na 0.0362 0.0249 '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
O20 Mo1 O18 105.89(13) . . ?
O20 Mo1 O14 98.01(12) . . ?
O18 Mo1 O14 101.92(12) . . ?
O20 Mo1 O22 101.11(12) . . ?
O18 Mo1 O22 96.64(11) . . ?
O14 Mo1 O22 148.50(9) . . ?
O20 Mo1 O13 92.03(11) . . ?
O18 Mo1 O13 160.03(10) . . ?
O14 Mo1 O13 83.82(9) . . ?
O22 Mo1 O13 70.77(9) . . ?
O20 Mo1 O12 159.68(10) . . ?
O18 Mo1 O12 93.39(11) . . ?
O14 Mo1 O12 71.22(9) . . ?
O22 Mo1 O12 82.56(9) . . ?
O13 Mo1 O12 70.13(8) . . ?
O15 Mo2 O19 105.66(12) . . ?
O15 Mo2 O16 97.60(11) . 2_556 ?
O19 Mo2 O16 101.50(12) . 2_556 ?
O15 Mo2 O14 100.68(11) . . ?
O19 Mo2 O14 95.15(11) . . ?
O16 Mo2 O14 150.90(10) 2_556 . ?
O15 Mo2 O12 92.34(11) . . ?
O19 Mo2 O12 159.92(10) . . ?
O16 Mo2 O12 84.51(10) 2_556 . ?
O14 Mo2 O12 72.36(9) . . ?
O15 Mo2 O11 161.41(10) . . ?
O19 Mo2 O11 91.90(10) . . ?
O16 Mo2 O11 72.43(9) 2_556 . ?
O14 Mo2 O11 83.42(9) . . ?
O12 Mo2 O11 71.46(9) . . ?
O17 Mo3 O21 105.58(13) . . ?
O17 Mo3 O22 102.58(11) . . ?
O21 Mo3 O22 97.95(11) . . ?
O17 Mo3 O16 97.43(11) . . ?
O21 Mo3 O16 100.52(11) . . ?
O22 Mo3 O16 147.92(10) . . ?
O17 Mo3 O13 94.57(11) . . ?
O21 Mo3 O13 158.93(10) . . ?
O22 Mo3 O13 71.15(9) . . ?
O16 Mo3 O13 82.56(10) . . ?
O17 Mo3 O11 161.47(11) . 2_556 ?
O21 Mo3 O11 91.14(11) . 2_556 ?
O22 Mo3 O11 82.50(9) . 2_556 ?
O16 Mo3 O11 71.18(9) . 2_556 ?
O13 Mo3 O11 69.95(8) . 2_556 ?
O12 Cr1 O12 180.000(1) 2_556 . ?
O12 Cr1 O13 95.70(10) 2_556 . ?
O12 Cr1 O13 84.30(10) . . ?
O12 Cr1 O13 84.30(10) 2_556 2_556 ?
O12 Cr1 O13 95.70(10) . 2_556 ?
O13 Cr1 O13 180.0 . 2_556 ?
O12 Cr1 O11 84.22(10) 2_556 2_556 ?
O12 Cr1 O11 95.78(10) . 2_556 ?
O13 Cr1 O11 84.31(10) . 2_556 ?
O13 Cr1 O11 95.69(10) 2_556 2_556 ?
O12 Cr1 O11 95.78(10) 2_556 . ?
O12 Cr1 O11 84.22(10) . . ?
O13 Cr1 O11 95.69(10) . . ?
O13 Cr1 O11 84.31(10) 2_556 . ?
O11 Cr1 O11 180.0 2_556 . ?
Cr1 O11 Mo2 101.56(10) . . ?
Cr1 O11 Mo3 102.13(10) . 2_556 ?
Mo2 O11 Mo3 92.80(9) . 2_556 ?
Cr1 O11 H111 121(3) . . ?
Mo2 O11 H111 116(3) . . ?
Mo3 O11 H111 119(3) 2_556 . ?
Cr1 O12 Mo2 102.75(10) . . ?
Cr1 O12 Mo1 102.36(10) . . ?
Mo2 O12 Mo1 93.61(9) . . ?
Cr1 O12 H121 120(3) . . ?
Mo2 O12 H121 118(3) . . ?
Mo1 O12 H121 116(3) . . ?
Cr1 O13 Mo3 103.61(10) . . ?
Cr1 O13 Mo1 103.21(10) . . ?
Mo3 O13 Mo1 93.54(9) . . ?
Cr1 O13 H131 119(3) . . ?
Mo3 O13 H131 121(3) . . ?
Mo1 O13 H131 112(3) . . ?
Mo1 O14 Mo2 118.29(12) . . ?
Mo2 O16 Mo3 119.22(12) 2_556 . ?
Mo2 O19 Na1 130.96(12) . 1_455 ?
Mo3 O21 Na1 132.57(13) . . ?
Mo3 O22 Mo1 118.90(12) . . ?
O1 Mn1 O2 95.90(10) . . ?
O1 Mn1 N2 172.72(12) . . ?
O2 Mn1 N2 89.94(11) . . ?
O1 Mn1 N1 92.04(11) . . ?
O2 Mn1 N1 169.50(11) . . ?
N2 Mn1 N1 81.66(12) . . ?
O1 Mn1 O1W 90.87(11) . . ?
O2 Mn1 O1W 91.86(11) . . ?
N2 Mn1 O1W 93.29(11) . . ?
N1 Mn1 O1W 94.89(12) . . ?
O1 Mn1 O2 91.48(10) . 2_657 ?
O2 Mn1 O2 79.04(10) . 2_657 ?
N2 Mn1 O2 85.34(10) . 2_657 ?
N1 Mn1 O2 93.92(11) . 2_657 ?
O1W Mn1 O2 170.79(10) . 2_657 ?
Mn1 O1W H1WA 126(2) . . ?
Mn1 O1W H1WB 123(2) . . ?
H1WA O1W H1WB 111.1(18) . . ?
C2 O1 Mn1 129.5(2) . . ?
C9 O2 Mn1 120.26(19) . . ?
C9 O2 Mn1 115.84(19) . 2_657 ?
Mn1 O2 Mn1 100.96(10) . 2_657 ?
C7 N1 C15 120.4(3) . . ?
C7 N1 Mn1 126.1(2) . . ?
C15 N1 Mn1 113.5(2) . . ?
C14 N2 C16 121.9(3) . . ?
C14 N2 Mn1 124.7(2) . . ?
C16 N2 Mn1 113.4(2) . . ?
C2 C1 C6 119.7(3) . . ?
C2 C1 C7 123.1(3) . . ?
C6 C1 C7 117.2(3) . . ?
O1 C2 C3 118.5(3) . . ?
O1 C2 C1 123.2(3) . . ?
C3 C2 C1 118.4(3) . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C5 C6 C1 121.1(3) . . ?
C5 C6 H6A 119.4 . . ?
C1 C6 H6A 119.4 . . ?
N1 C7 C1 125.5(3) . . ?
N1 C7 H7A 117.2 . . ?
C1 C7 H7A 117.2 . . ?
C13 C8 C9 120.1(3) . . ?
C13 C8 C14 117.8(3) . . ?
C9 C8 C14 122.1(3) . . ?
O2 C9 C10 119.5(3) . . ?
O2 C9 C8 121.9(3) . . ?
C10 C9 C8 118.5(3) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11A 119.5 . . ?
C12 C11 H11A 119.5 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C8 120.9(4) . . ?
C12 C13 H13A 119.6 . . ?
C8 C13 H13A 119.6 . . ?
N2 C14 C8 123.9(3) . . ?
N2 C14 H14A 118.0 . . ?
C8 C14 H14A 118.0 . . ?
N1 C15 C16 106.6(3) . . ?
N1 C15 H15A 110.4 . . ?
C16 C15 H15A 110.4 . . ?
N1 C15 H15B 110.4 . . ?
C16 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
N2 C16 C15 105.3(3) . . ?
N2 C16 H16A 110.7 . . ?
C15 C16 H16A 110.7 . . ?
N2 C16 H16B 110.7 . . ?
C15 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
O21 Na1 O21 180.000(1) . 2_656 ?
O21 Na1 O31 94.32(9) . 2_656 ?
O21 Na1 O31 85.68(9) 2_656 2_656 ?
O21 Na1 O31 85.68(9) . . ?
O21 Na1 O31 94.32(9) 2_656 . ?
O31 Na1 O31 180.00(12) 2_656 . ?
O21 Na1 O19 86.70(9) . 2_556 ?
O21 Na1 O19 93.30(9) 2_656 2_556 ?
O31 Na1 O19 84.25(9) 2_656 2_556 ?
O31 Na1 O19 95.75(9) . 2_556 ?
O21 Na1 O19 93.30(9) . 1_655 ?
O21 Na1 O19 86.70(9) 2_656 1_655 ?
O31 Na1 O19 95.75(9) 2_656 1_655 ?
O31 Na1 O19 84.25(9) . 1_655 ?
O19 Na1 O19 180.000(1) 2_556 1_655 ?
Na1 O31 H311 111(3) . . ?
Na1 O31 H312 116(3) . . ?
H311 O31 H312 111.0(18) . . ?
H321 O32 H322 111.3(17) . . ?
H331 O33 H332 110.0(17) . . ?
H341 O34 H342 110.5(18) . . ?
H351 O35 H352 112.7(18) . . ?
H361 O36 H362 111.5(18) . . ?
H401 O40 H402 106.7(17) . . ?
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 O20 1.703(2) . ?
Mo1 O18 1.714(2) . ?
Mo1 O14 1.924(2) . ?
Mo1 O22 1.946(2) . ?
Mo1 O13 2.288(2) . ?
Mo1 O12 2.314(2) . ?
Mo2 O15 1.709(2) . ?
Mo2 O19 1.715(2) . ?
Mo2 O16 1.930(2) 2_556 ?
Mo2 O14 1.948(3) . ?
Mo2 O12 2.246(2) . ?
Mo2 O11 2.278(2) . ?
Mo3 O17 1.702(2) . ?
Mo3 O21 1.713(3) . ?
Mo3 O22 1.924(2) . ?
Mo3 O16 1.936(2) . ?
Mo3 O13 2.287(2) . ?
Mo3 O11 2.328(3) 2_556 ?
Cr1 O12 1.969(2) 2_556 ?
Cr1 O12 1.969(2) . ?
Cr1 O13 1.970(2) . ?
Cr1 O13 1.970(2) 2_556 ?
Cr1 O11 1.971(2) 2_556 ?
Cr1 O11 1.971(2) . ?
O11 Mo3 2.328(3) 2_556 ?
O11 H111 0.846(10) . ?
O12 H121 0.843(10) . ?
O13 H131 0.845(10) . ?
O16 Mo2 1.930(2) 2_556 ?
O19 Na1 2.414(3) 1_455 ?
O21 Na1 2.383(3) . ?
Mn1 O1 1.879(2) . ?
Mn1 O2 1.921(2) . ?
Mn1 N2 1.976(3) . ?
Mn1 N1 1.977(3) . ?
Mn1 O1W 2.194(3) . ?
Mn1 O2 2.355(2) 2_657 ?
O1W H1WA 0.850(10) . ?
O1W H1WB 0.843(10) . ?
O1 C2 1.333(4) . ?
O2 C9 1.346(4) . ?
O2 Mn1 2.355(2) 2_657 ?
N1 C7 1.285(5) . ?
N1 C15 1.478(4) . ?
N2 C14 1.272(4) . ?
N2 C16 1.473(4) . ?
C1 C2 1.411(5) . ?
C1 C6 1.412(5) . ?
C1 C7 1.439(5) . ?
C2 C3 1.404(5) . ?
C3 C4 1.384(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.367(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C13 1.394(5) . ?
C8 C9 1.411(5) . ?
C8 C14 1.453(5) . ?
C9 C10 1.397(5) . ?
C10 C11 1.383(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.369(6) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.517(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Na1 O21 2.383(3) 2_656 ?
Na1 O31 2.387(3) 2_656 ?
Na1 O31 2.387(3) . ?
Na1 O19 2.414(3) 2_556 ?
Na1 O19 2.414(3) 1_655 ?
O31 H311 0.843(10) . ?
O31 H312 0.852(10) . ?
O32 H321 0.849(10) . ?
O32 H322 0.848(10) . ?
O33 H331 0.852(10) . ?
O33 H332 0.851(10) . ?
O34 H341 0.851(10) . ?
O34 H342 0.845(10) . ?
O35 H351 0.839(10) . ?
O35 H352 0.843(10) . ?
O36 H361 0.846(10) . ?
O36 H362 0.845(10) . ?
O40 H401 0.874(10) . ?
O40 H402 0.869(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 H111 O31 0.846(10) 1.97(2) 2.757(4) 154(4) 2_556
O12 H121 O32 0.843(10) 1.827(12) 2.665(3) 173(4) .
O13 H131 O38A 0.845(10) 1.820(17) 2.654(12) 169(4) 2_556
O13 H131 O38 0.845(10) 1.882(14) 2.719(6) 170(4) 2_556
O1W H1WA O18 0.850(10) 2.006(14) 2.840(4) 166(4) .
O1W H1WB O33 0.843(10) 1.869(11) 2.711(4) 177(4) .
O31 H312 O35 0.852(10) 1.974(14) 2.809(4) 166(4) .
O31 H311 O37 0.843(10) 1.95(2) 2.746(6) 158(4) 1_545
O31 H311 O37A 0.843(10) 2.00(2) 2.815(16) 161(3) 1_545
O32 H321 O35 0.849(10) 1.959(16) 2.755(4) 156(3) .
O32 H322 O36 0.848(10) 1.904(12) 2.742(4) 169(4) 2_556
O33 H331 O15 0.852(10) 1.959(14) 2.802(4) 170(4) 2_557
O33 H332 O36 0.851(10) 2.35(3) 3.076(5) 143(3) 1_556
O34 H341 O16 0.851(10) 1.948(13) 2.778(4) 165(4) .
O34 H342 O17 0.845(10) 2.251(18) 3.026(4) 153(3) 2_666
O35 H351 O1 0.839(10) 2.06(2) 2.811(4) 149(3) .
O35 H352 O22 0.843(10) 1.915(15) 2.738(4) 165(4) .
O36 H361 O34 0.846(10) 1.956(17) 2.783(4) 165(5) .
O36 H362 O39A 0.845(10) 1.87(2) 2.684(13) 162(4) 1_565
O36 H362 O39 0.845(10) 2.26(3) 3.013(6) 149(4) 1_565
O40 H401 O20 0.874(10) 2.080(18) 2.939(5) 167(6) 2_556
O40 H402 O38A 0.869(10) 1.62(3) 2.391(13) 147(5) .
O40 H402 O38 0.869(10) 2.10(3) 2.847(7) 144(5) .
