# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
#TrackingRef '- ()-1.cif'

_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Fengcai Li'
_publ_contact_author_email       lifengcai85@fjirsm.ac.cn
_publ_section_title              
;
Countercation-directed chiral resolution of [Mo2O4(H2dtpa)]-,
syntheses, crystal structures and CD spectra of (E)-[NEt4][Mo2O4(H2dtpa)]
and (A)-Na[Mo2O4(H2dtpa)]
;
loop_
_publ_author_name
'Fengcai Li'
'Li Xu'

data_(E)-1
#TrackingRef '- ()-1.cif'

_database_code_depnum_ccdc_archive 'CCDC 867337'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H40 Mo2 N4 O17'
_chemical_formula_weight         824.46

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'
Mo Mo -1.6832 0.6857 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   p21
_symmetry_space_group_name_Hall  'P 2yb '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.922(4)
_cell_length_b                   13.157(6)
_cell_length_c                   13.644(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.214(8)
_cell_angle_gamma                90.00
_cell_volume                     1600.4(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5015
_cell_measurement_theta_min      2.7603
_cell_measurement_theta_max      27.5011

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9027
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 14.6306
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10145
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4987
_reflns_number_gt                4905
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
It should be noted some cation atoms (eg C19,C20,C21 and C22)
and oxygen atoms of water
molecules in the compound were treated by disorder and these
atoms were refined anisotropically with
application of restrains on interatomic distances and thermal
parameters
(ISOR and EADP instructions in SHELXL). The detail restrains
used in the refinement
are as follow:
EADP C16 C18 C20 C22
EADP C15 C17 C19 C21
ISOR 0.01 O15 O16 O17
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+1.1770P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         4987
_refine_ls_number_parameters     376
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 1.0991(6) 0.1228(4) 0.5312(4) 0.0408(13) Uani 1 1 d . . .
C2 C 0.9594(5) 0.1848(4) 0.5507(3) 0.0337(10) Uani 1 1 d . . .
H2A H 0.8706 0.1430 0.5407 0.040 Uiso 1 1 calc R . .
H2B H 0.9630 0.2087 0.6180 0.040 Uiso 1 1 calc R . .
C3 C 1.1703(6) 0.3796(4) 0.4308(4) 0.0410(12) Uani 1 1 d . . .
C4 C 1.0707(5) 0.3461(4) 0.5137(4) 0.0339(11) Uani 1 1 d . . .
H4A H 1.1334 0.3156 0.5654 0.041 Uiso 1 1 calc R . .
H4B H 1.0234 0.4057 0.5408 0.041 Uiso 1 1 calc R . .
C5 C 0.8063(5) 0.3277(3) 0.4852(3) 0.0285(10) Uani 1 1 d . . .
H5A H 0.8103 0.3844 0.4400 0.034 Uiso 1 1 calc R . .
H5B H 0.7984 0.3561 0.5504 0.034 Uiso 1 1 calc R . .
C6 C 0.6629(5) 0.2692(4) 0.4611(3) 0.0270(9) Uani 1 1 d . . .
H6A H 0.6743 0.2017 0.4890 0.032 Uiso 1 1 calc R . .
H6B H 0.5822 0.3022 0.4945 0.032 Uiso 1 1 calc R . .
C7 C 0.5812(6) 0.3580(4) 0.3105(3) 0.0304(10) Uani 1 1 d . . .
H7A H 0.6607 0.4053 0.3292 0.036 Uiso 1 1 calc R . .
H7B H 0.4880 0.3842 0.3349 0.036 Uiso 1 1 calc R . .
C8 C 0.5684(6) 0.3495(4) 0.1997(3) 0.0327(11) Uani 1 1 d . . .
C9 C 0.4703(5) 0.1984(4) 0.3529(3) 0.0286(9) Uani 1 1 d . . .
H9A H 0.4117 0.2184 0.4082 0.034 Uiso 1 1 calc R . .
H9B H 0.4124 0.2144 0.2932 0.034 Uiso 1 1 calc R . .
C10 C 0.4986(5) 0.0873(4) 0.3573(3) 0.0288(10) Uani 1 1 d . . .
H10A H 0.4037 0.0515 0.3583 0.035 Uiso 1 1 calc R . .
H10B H 0.5552 0.0712 0.4175 0.035 Uiso 1 1 calc R . .
C11 C 0.6599(5) -0.0449(4) 0.2960(4) 0.0304(10) Uani 1 1 d . . .
H11A H 0.7206 -0.0345 0.3557 0.036 Uiso 1 1 calc R . .
H11B H 0.7279 -0.0605 0.2443 0.036 Uiso 1 1 calc R . .
C12 C 0.5625(6) -0.1362(4) 0.3106(4) 0.0358(11) Uani 1 1 d . . .
C13 C 0.4771(5) 0.0461(4) 0.1829(3) 0.0296(10) Uani 1 1 d . . .
H13A H 0.4581 0.1147 0.1597 0.035 Uiso 1 1 calc R . .
H13B H 0.3827 0.0190 0.2043 0.035 Uiso 1 1 calc R . .
C14 C 0.5256(5) -0.0168(4) 0.0973(3) 0.0323(11) Uani 1 1 d . . .
C15 C 1.1411(8) 0.7106(7) 0.0966(6) 0.0789(11) Uani 1 1 d . . .
H15A H 1.1369 0.6920 0.1653 0.095 Uiso 1 1 calc R . .
H15B H 1.1262 0.6490 0.0584 0.095 Uiso 1 1 calc R . .
C16 C 1.2954(10) 0.7503(9) 0.0790(7) 0.1035(16) Uani 1 1 d . . .
H16A H 1.2927 0.7911 0.0207 0.155 Uiso 1 1 calc R . .
H16B H 1.3628 0.6942 0.0712 0.155 Uiso 1 1 calc R . .
H16C H 1.3295 0.7908 0.1340 0.155 Uiso 1 1 calc R . .
C17 C 1.0342(10) 0.8845(6) 0.1196(6) 0.0789(11) Uani 1 1 d . . .
H17A H 1.1180 0.9178 0.0897 0.095 Uiso 1 1 calc R . .
H17B H 0.9455 0.9250 0.1045 0.095 Uiso 1 1 calc R . .
C18 C 1.0620(11) 0.8853(9) 0.2266(7) 0.1035(16) Uani 1 1 d . . .
H18A H 0.9733 0.8632 0.2582 0.155 Uiso 1 1 calc R . .
H18B H 1.0873 0.9529 0.2478 0.155 Uiso 1 1 calc R . .
H18C H 1.1434 0.8401 0.2437 0.155 Uiso 1 1 calc R . .
C19 C 1.0067(9) 0.8046(6) -0.0384(6) 0.0789(11) Uani 1 1 d . . .
H19A H 1.0986 0.8392 -0.0546 0.095 Uiso 1 1 calc R . .
H19B H 1.0036 0.7407 -0.0739 0.095 Uiso 1 1 calc R . .
C20 C 0.8744(10) 0.8692(9) -0.0741(7) 0.1035(16) Uani 1 1 d . . .
H20A H 0.7837 0.8303 -0.0708 0.155 Uiso 1 1 calc R . .
H20B H 0.8883 0.8897 -0.1406 0.155 Uiso 1 1 calc R . .
H20C H 0.8677 0.9283 -0.0333 0.155 Uiso 1 1 calc R . .
C21 C 0.8720(9) 0.7380(6) 0.1149(6) 0.0789(11) Uani 1 1 d . . .
H21A H 0.7911 0.7873 0.1117 0.095 Uiso 1 1 calc R . .
H21B H 0.8906 0.7181 0.1828 0.095 Uiso 1 1 calc R . .
C22 C 0.8328(10) 0.6443(9) 0.0503(7) 0.1035(16) Uani 1 1 d . . .
H22A H 0.7999 0.6664 -0.0141 0.155 Uiso 1 1 calc R . .
H22B H 0.7541 0.6062 0.0793 0.155 Uiso 1 1 calc R . .
H22C H 0.9199 0.6021 0.0455 0.155 Uiso 1 1 calc R . .
Mo1 Mo 1.02646(4) 0.20059(3) 0.32877(3) 0.02772(11) Uani 1 1 d . . .
Mo2 Mo 0.77050(4) 0.17159(3) 0.24501(2) 0.02401(10) Uani 1 1 d . . .
N1 N 0.9526(4) 0.2726(3) 0.4825(3) 0.0267(8) Uani 1 1 d . . .
N2 N 0.6140(4) 0.2574(3) 0.3549(3) 0.0241(8) Uani 1 1 d . . .
N3 N 0.5843(4) 0.0519(3) 0.2710(3) 0.0246(8) Uani 1 1 d . . .
N4 N 1.0127(6) 0.7816(4) 0.0723(4) 0.0577(14) Uani 1 1 d . . .
O1 O 0.8905(4) 0.2927(2) 0.2612(2) 0.0302(7) Uani 1 1 d . . .
O2 O 0.8660(3) 0.1080(2) 0.3577(2) 0.0270(7) Uani 1 1 d . . .
O3 O 0.8140(4) 0.1079(3) 0.1430(2) 0.0349(8) Uani 1 1 d . . .
O4 O 1.1395(4) 0.1466(3) 0.2465(3) 0.0411(8) Uani 1 1 d . . .
O5 O 1.1494(4) 0.1302(3) 0.4457(3) 0.0387(8) Uani 1 1 d . . .
O6 O 1.1570(5) 0.0699(3) 0.5984(3) 0.0526(11) Uani 1 1 d . . .
O7 O 1.1576(4) 0.3298(3) 0.3499(3) 0.0373(8) Uani 1 1 d . . .
O8 O 1.2559(6) 0.4509(4) 0.4449(4) 0.0777(16) Uani 1 1 d . . .
O9 O 0.5085(5) 0.4183(3) 0.1522(3) 0.0506(10) Uani 1 1 d . . .
O10 O 0.6197(4) 0.2670(3) 0.1632(2) 0.0338(8) Uani 1 1 d . . .
O11 O 0.4279(4) -0.1361(3) 0.3124(3) 0.0472(9) Uani 1 1 d . . .
O12 O 0.6473(5) -0.2171(3) 0.3226(4) 0.0587(12) Uani 1 1 d . . .
H12 H 0.5976 -0.2635 0.3449 0.088 Uiso 1 1 calc R . .
O13 O 0.6177(5) -0.0803(4) 0.0956(3) 0.0712(15) Uani 1 1 d . . .
O14 O 0.4410(7) 0.0063(4) 0.0195(3) 0.0787(18) Uani 1 1 d . . .
H14 H 0.4452 -0.0396 -0.0209 0.118 Uiso 1 1 calc R . .
O15 O 0.3154(7) 0.5522(4) 0.2552(5) 0.0881(17) Uani 1 1 d U . .
O16 O 0.5295(6) 0.6224(3) 0.3868(4) 0.0676(12) Uani 1 1 d U . .
O17 O 0.9802(18) 0.5069(11) 0.2328(11) 0.225(6) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.033(3) 0.031(2) 0.057(3) -0.002(2) -0.010(3) -0.002(2)
C2 0.033(2) 0.036(3) 0.031(2) 0.005(2) -0.0050(19) 0.001(2)
C3 0.032(3) 0.040(3) 0.051(3) -0.011(2) 0.003(2) -0.013(2)
C4 0.028(2) 0.040(3) 0.034(3) -0.007(2) -0.003(2) -0.004(2)
C5 0.030(2) 0.032(2) 0.024(2) -0.0030(18) -0.0037(19) 0.004(2)
C6 0.027(2) 0.040(2) 0.0145(19) 0.0015(17) 0.0005(17) 0.002(2)
C7 0.034(3) 0.033(2) 0.024(2) 0.0035(18) -0.001(2) 0.006(2)
C8 0.029(2) 0.041(3) 0.028(2) 0.006(2) -0.001(2) 0.001(2)
C9 0.019(2) 0.041(2) 0.025(2) -0.003(2) -0.0014(17) 0.002(2)
C10 0.026(2) 0.040(2) 0.021(2) -0.0010(19) 0.0037(18) 0.000(2)
C11 0.025(2) 0.034(2) 0.032(2) 0.0009(19) -0.002(2) 0.005(2)
C12 0.036(3) 0.037(3) 0.033(2) 0.003(2) -0.006(2) 0.003(2)
C13 0.021(2) 0.035(2) 0.032(2) -0.0031(19) -0.004(2) 0.0034(19)
C14 0.031(3) 0.036(2) 0.030(2) -0.002(2) -0.007(2) -0.002(2)
C15 0.070(3) 0.081(3) 0.085(3) -0.017(2) -0.008(2) 0.024(2)
C16 0.082(3) 0.130(4) 0.098(3) -0.024(3) -0.003(3) 0.019(3)
C17 0.070(3) 0.081(3) 0.085(3) -0.017(2) -0.008(2) 0.024(2)
C18 0.082(3) 0.130(4) 0.098(3) -0.024(3) -0.003(3) 0.019(3)
C19 0.070(3) 0.081(3) 0.085(3) -0.017(2) -0.008(2) 0.024(2)
C20 0.082(3) 0.130(4) 0.098(3) -0.024(3) -0.003(3) 0.019(3)
C21 0.070(3) 0.081(3) 0.085(3) -0.017(2) -0.008(2) 0.024(2)
C22 0.082(3) 0.130(4) 0.098(3) -0.024(3) -0.003(3) 0.019(3)
Mo1 0.01770(18) 0.0354(2) 0.03006(19) -0.00551(15) 0.00094(14) 0.00002(14)
Mo2 0.01945(18) 0.03309(19) 0.01952(17) -0.00141(13) 0.00121(13) 0.00034(15)
N1 0.0242(19) 0.0304(18) 0.0252(18) 0.0015(16) -0.0021(15) -0.0002(16)
N2 0.0220(18) 0.0291(18) 0.0211(17) -0.0009(15) -0.0015(15) 0.0023(16)
N3 0.0162(18) 0.034(2) 0.0234(19) -0.0013(16) 0.0009(16) 0.0012(16)
N4 0.045(3) 0.073(3) 0.055(3) -0.026(3) -0.002(2) 0.017(3)
O1 0.0272(17) 0.0333(17) 0.0303(16) 0.0009(14) 0.0038(13) -0.0015(14)
O2 0.0216(15) 0.0324(16) 0.0265(16) -0.0013(13) -0.0036(13) 0.0002(13)
O3 0.0322(17) 0.048(2) 0.0253(16) -0.0080(15) 0.0072(14) -0.0017(16)
O4 0.0235(16) 0.054(2) 0.0467(19) -0.0137(17) 0.0077(15) 0.0003(15)
O5 0.0244(17) 0.0489(19) 0.042(2) -0.0040(16) -0.0091(16) 0.0078(15)
O6 0.052(2) 0.045(2) 0.060(2) 0.0126(19) -0.016(2) 0.0108(19)
O7 0.0251(17) 0.049(2) 0.0375(19) -0.0068(16) 0.0043(15) -0.0102(16)
O8 0.074(3) 0.081(3) 0.080(3) -0.034(3) 0.032(3) -0.051(3)
O9 0.065(3) 0.051(2) 0.0344(19) 0.0134(17) -0.0076(19) 0.015(2)
O10 0.0333(18) 0.042(2) 0.0253(16) -0.0007(15) -0.0021(14) 0.0045(16)
O11 0.033(2) 0.042(2) 0.066(2) 0.0083(19) -0.0016(19) -0.0078(17)
O12 0.047(2) 0.035(2) 0.093(3) 0.011(2) -0.009(2) 0.0028(18)
O13 0.068(3) 0.090(3) 0.054(2) -0.036(2) -0.024(2) 0.044(3)
O14 0.111(4) 0.085(4) 0.037(2) -0.024(2) -0.029(3) 0.052(3)
O15 0.097(4) 0.068(3) 0.099(4) 0.012(3) -0.005(3) 0.004(3)
O16 0.084(3) 0.043(2) 0.076(3) -0.004(2) 0.011(3) 0.001(2)
O17 0.261(10) 0.192(9) 0.223(9) 0.022(8) 0.025(8) -0.001(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O6 1.248(6) . ?
C1 O5 1.270(7) . ?
C1 C2 1.521(7) . ?
C2 N1 1.482(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O8 1.220(7) . ?
C3 O7 1.285(6) . ?
C3 C4 1.529(8) . ?
C4 N1 1.481(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.495(6) . ?
C5 C6 1.518(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.505(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.480(6) . ?
C7 C8 1.517(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O9 1.223(6) . ?
C8 O10 1.286(6) . ?
C9 C10 1.485(7) . ?
C9 N2 1.498(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.503(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.474(6) . ?
C11 C12 1.500(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O11 1.202(6) . ?
C12 O12 1.313(6) . ?
C13 N3 1.509(5) . ?
C13 C14 1.508(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O13 1.173(6) . ?
C14 O14 1.313(6) . ?
C15 C16 1.500(12) . ?
C15 N4 1.506(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.471(11) . ?
C17 N4 1.509(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.519(11) . ?
C19 N4 1.540(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N4 1.516(10) . ?
C21 C22 1.549(12) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
Mo1 O4 1.694(3) . ?
Mo1 O1 1.924(3) . ?
Mo1 O2 1.932(3) . ?
Mo1 O7 2.077(3) . ?
Mo1 O5 2.114(3) . ?
Mo1 N1 2.416(4) . ?
Mo1 Mo2 2.5427(10) . ?
Mo2 O3 1.682(3) . ?
Mo2 O2 1.920(3) . ?
Mo2 O1 1.928(3) . ?
Mo2 O10 2.125(3) . ?
Mo2 N3 2.326(4) . ?
Mo2 N2 2.374(4) . ?
O12 H12 0.8200 . ?
O14 H14 0.8200 . ?

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
O6 C1 O5 124.5(5) . . ?
O6 C1 C2 119.3(5) . . ?
O5 C1 C2 116.1(4) . . ?
N1 C2 C1 108.8(4) . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O8 C3 O7 124.2(6) . . ?
O8 C3 C4 118.9(5) . . ?
O7 C3 C4 116.9(4) . . ?
N1 C4 C3 113.8(4) . . ?
N1 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N1 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N1 C5 C6 118.5(4) . . ?
N1 C5 H5A 107.7 . . ?
C6 C5 H5A 107.7 . . ?
N1 C5 H5B 107.7 . . ?
C6 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
N2 C6 C5 118.1(4) . . ?
N2 C6 H6A 107.8 . . ?
C5 C6 H6A 107.8 . . ?
N2 C6 H6B 107.8 . . ?
C5 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
N2 C7 C8 110.4(4) . . ?
N2 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N2 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
O9 C8 O10 125.1(4) . . ?
O9 C8 C7 119.2(5) . . ?
O10 C8 C7 115.7(4) . . ?
C10 C9 N2 111.4(4) . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N2 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 N3 111.4(4) . . ?
C9 C10 H10A 109.3 . . ?
N3 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
N3 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N3 C11 C12 117.4(4) . . ?
N3 C11 H11A 108.0 . . ?
C12 C11 H11A 108.0 . . ?
N3 C11 H11B 108.0 . . ?
C12 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
O11 C12 O12 124.7(5) . . ?
O11 C12 C11 125.9(5) . . ?
O12 C12 C11 109.4(4) . . ?
N3 C13 C14 117.0(4) . . ?
N3 C13 H13A 108.1 . . ?
C14 C13 H13A 108.1 . . ?
N3 C13 H13B 108.1 . . ?
C14 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
O13 C14 O14 122.1(5) . . ?
O13 C14 C13 128.8(4) . . ?
O14 C14 C13 109.0(4) . . ?
C16 C15 N4 116.4(8) . . ?
C16 C15 H15A 108.2 . . ?
N4 C15 H15A 108.2 . . ?
C16 C15 H15B 108.2 . . ?
N4 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N4 116.4(8) . . ?
C18 C17 H17A 108.2 . . ?
N4 C17 H17A 108.2 . . ?
C18 C17 H17B 108.2 . . ?
N4 C17 H17B 108.2 . . ?
H17A C17 H17B 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N4 114.9(7) . . ?
C20 C19 H19A 108.5 . . ?
N4 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
N4 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 104.8(7) . . ?
N4 C21 H21A 110.8 . . ?
C22 C21 H21A 110.8 . . ?
N4 C21 H21B 110.8 . . ?
C22 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 Mo1 O1 109.06(17) . . ?
O4 Mo1 O2 109.62(16) . . ?
O1 Mo1 O2 92.11(13) . . ?
O4 Mo1 O7 95.08(16) . . ?
O1 Mo1 O7 83.81(14) . . ?
O2 Mo1 O7 154.87(13) . . ?
O4 Mo1 O5 90.68(16) . . ?
O1 Mo1 O5 159.44(14) . . ?
O2 Mo1 O5 86.37(13) . . ?
O7 Mo1 O5 88.89(14) . . ?
O4 Mo1 N1 158.30(14) . . ?
O1 Mo1 N1 88.92(13) . . ?
O2 Mo1 N1 80.84(13) . . ?
O7 Mo1 N1 74.32(13) . . ?
O5 Mo1 N1 70.59(13) . . ?
O4 Mo1 Mo2 100.75(12) . . ?
O1 Mo1 Mo2 48.76(10) . . ?
O2 Mo1 Mo2 48.50(9) . . ?
O7 Mo1 Mo2 132.57(10) . . ?
O5 Mo1 Mo2 134.76(10) . . ?
N1 Mo1 Mo2 100.29(9) . . ?
O3 Mo2 O2 109.62(15) . . ?
O3 Mo2 O1 111.20(16) . . ?
O2 Mo2 O1 92.35(13) . . ?
O3 Mo2 O10 91.21(15) . . ?
O2 Mo2 O10 158.46(13) . . ?
O1 Mo2 O10 84.81(14) . . ?
O3 Mo2 N3 88.72(15) . . ?
O2 Mo2 N3 83.14(13) . . ?
O1 Mo2 N3 159.89(13) . . ?
O10 Mo2 N3 92.22(14) . . ?
O3 Mo2 N2 156.83(14) . . ?
O2 Mo2 N2 87.44(13) . . ?
O1 Mo2 N2 82.66(14) . . ?
O10 Mo2 N2 71.02(13) . . ?
N3 Mo2 N2 77.58(13) . . ?
O3 Mo2 Mo1 102.41(11) . . ?
O2 Mo2 Mo1 48.89(9) . . ?
O1 Mo2 Mo1 48.64(9) . . ?
O10 Mo2 Mo1 133.38(10) . . ?
N3 Mo2 Mo1 131.86(9) . . ?
N2 Mo2 Mo1 100.64(9) . . ?
C2 N1 C4 108.5(3) . . ?
C2 N1 C5 112.1(4) . . ?
C4 N1 C5 106.7(4) . . ?
C2 N1 Mo1 103.5(3) . . ?
C4 N1 Mo1 106.9(3) . . ?
C5 N1 Mo1 118.7(2) . . ?
C7 N2 C9 107.5(3) . . ?
C7 N2 C6 110.3(3) . . ?
C9 N2 C6 106.7(3) . . ?
C7 N2 Mo2 106.2(3) . . ?
C9 N2 Mo2 105.4(3) . . ?
C6 N2 Mo2 120.1(3) . . ?
C11 N3 C10 109.2(4) . . ?
C11 N3 C13 114.3(4) . . ?
C10 N3 C13 108.3(3) . . ?
C11 N3 Mo2 107.3(3) . . ?
C10 N3 Mo2 107.3(3) . . ?
C13 N3 Mo2 110.3(3) . . ?
C15 N4 C17 112.3(5) . . ?
C15 N4 C21 108.3(6) . . ?
C17 N4 C21 105.6(6) . . ?
C15 N4 C19 109.6(5) . . ?
C17 N4 C19 104.0(6) . . ?
C21 N4 C19 117.0(6) . . ?
Mo1 O1 Mo2 82.60(13) . . ?
Mo2 O2 Mo1 82.61(13) . . ?
C1 O5 Mo1 122.4(3) . . ?
C3 O7 Mo1 124.6(3) . . ?
C8 O10 Mo2 121.6(3) . . ?
C12 O12 H12 109.5 . . ?
C14 O14 H14 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.078

# Attachment '- ()-2.cif'

# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is ?The Royal Society of Chemistry 2012

data_(A)-2
#TrackingRef '- ()-2.cif'

_database_code_depnum_ccdc_archive 'CCDC 867338'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H26 Mo2 N3 Na O17'
_chemical_formula_weight         723.25
_chemical_absolute_configuration unk

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'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.529(3)
_cell_length_b                   7.752(3)
_cell_length_c                   10.903(3)
_cell_angle_alpha                71.991(12)
_cell_angle_beta                 76.257(15)
_cell_angle_gamma                83.426(14)
_cell_volume                     587.2(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2109
_cell_measurement_theta_min      2.7657
_cell_measurement_theta_max      27.4816

_exptl_crystal_description       Chip
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.3990
_exptl_crystal_size_mid          0.2010
_exptl_crystal_size_min          0.0950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             362
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7159
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Mercury
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5042
_diffrn_reflns_av_R_equivalents  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         27.46
_reflns_number_total             3599
_reflns_number_gt                3359
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_number_reflns         3599
_refine_ls_number_parameters     336
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0223
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.9889(9) 0.3333(8) 0.8769(6) 0.0245(14) Uani 1 1 d . . .
C2 C 0.7866(9) 0.3193(8) 0.9152(6) 0.0263(14) Uani 1 1 d . . .
H2A H 0.7384 0.3840 0.9801 0.032 Uiso 1 1 calc R . .
H2B H 0.7591 0.1926 0.9571 0.032 Uiso 1 1 calc R . .
C3 C 0.6072(8) 0.6944(8) 0.8344(5) 0.0216(13) Uani 1 1 d . . .
C4 C 0.5363(8) 0.5147(8) 0.8426(6) 0.0237(13) Uani 1 1 d . . .
H4A H 0.4714 0.4585 0.9322 0.028 Uiso 1 1 calc R . .
H4B H 0.4512 0.5356 0.7847 0.028 Uiso 1 1 calc R . .
C5 C 0.6236(9) 0.2306(8) 0.7810(6) 0.0251(14) Uani 1 1 d . . .
H5A H 0.5523 0.1603 0.8644 0.030 Uiso 1 1 calc R . .
H5B H 0.7303 0.1551 0.7572 0.030 Uiso 1 1 calc R . .
C6 C 0.5092(8) 0.2643(8) 0.6772(5) 0.0227(13) Uani 1 1 d . . .
H6A H 0.4329 0.1611 0.7019 0.027 Uiso 1 1 calc R . .
H6B H 0.4278 0.3693 0.6829 0.027 Uiso 1 1 calc R . .
C7 C 0.7070(9) 0.1288(8) 0.5155(6) 0.0240(13) Uani 1 1 d . . .
H7A H 0.6222 0.0374 0.5258 0.029 Uiso 1 1 calc R . .
H7B H 0.7806 0.0813 0.5816 0.029 Uiso 1 1 calc R . .
C8 C 0.8307(8) 0.1706(8) 0.3776(6) 0.0227(13) Uani 1 1 d . . .
C9 C 0.4578(8) 0.3344(8) 0.4562(6) 0.0220(13) Uani 1 1 d . . .
H9A H 0.3517 0.2657 0.5086 0.026 Uiso 1 1 calc R . .
H9B H 0.5018 0.2952 0.3775 0.026 Uiso 1 1 calc R . .
C10 C 0.4025(8) 0.5333(8) 0.4168(6) 0.0223(13) Uani 1 1 d . . .
H10A H 0.3060 0.5532 0.3681 0.027 Uiso 1 1 calc R . .
H10B H 0.3551 0.5721 0.4954 0.027 Uiso 1 1 calc R . .
C11 C 0.5284(8) 0.8360(7) 0.3352(6) 0.0202(12) Uani 1 1 d . . .
H11A H 0.6457 0.8921 0.3073 0.024 Uiso 1 1 calc R . .
H11B H 0.4798 0.8355 0.4261 0.024 Uiso 1 1 calc R . .
C12 C 0.4026(8) 0.9550(8) 0.2531(6) 0.0239(13) Uani 1 1 d . . .
C13 C 0.5988(8) 0.6222(8) 0.1968(5) 0.0200(12) Uani 1 1 d . . .
H13A H 0.6274 0.4952 0.2021 0.024 Uiso 1 1 calc R . .
H13B H 0.4889 0.6587 0.1617 0.024 Uiso 1 1 calc R . .
C14 C 0.7534(8) 0.7326(8) 0.1040(6) 0.0208(12) Uani 1 1 d . . .
Mo1 Mo 0.89777(5) 0.58698(4) 0.62806(4) 0.01533(13) Uani 1 1 d . . .
Mo2 Mo 0.81245(4) 0.53328(4) 0.43138(4) 0.01407(13) Uani 1 1 d . . .
N1 N 0.6896(7) 0.3920(6) 0.8039(5) 0.0179(11) Uani 1 1 d . . .
N2 N 0.6045(7) 0.2952(7) 0.5343(5) 0.0178(11) Uani 1 1 d . . .
N3 N 0.5621(7) 0.6432(6) 0.3332(5) 0.0167(10) Uani 1 1 d . . .
Na1 Na 0.0376(3) 0.9745(3) 0.1287(2) 0.0266(6) Uani 1 1 d . . .
O1 O 0.6795(6) 0.6534(6) 0.5572(4) 0.0177(9) Uani 1 1 d . . .
O2 O 0.9618(6) 0.3873(5) 0.5511(4) 0.0175(9) Uani 1 1 d . . .
O3 O 0.9455(6) 0.6800(5) 0.3026(4) 0.0193(9) Uani 1 1 d . . .
O4 O 1.0511(6) 0.7496(6) 0.5540(4) 0.0233(10) Uani 1 1 d . . .
O5 O 1.0576(6) 0.4381(6) 0.7603(4) 0.0270(11) Uani 1 1 d . . .
O6 O 1.0842(7) 0.2517(6) 0.9559(4) 0.0366(12) Uani 1 1 d . . .
O7 O 0.7688(6) 0.7287(6) 0.7641(4) 0.0223(10) Uani 1 1 d . . .
O8 O 0.5126(7) 0.7953(8) 0.8918(5) 0.0374(14) Uani 1 1 d . . .
O9 O 0.8797(6) 0.0562(6) 0.3202(4) 0.0330(11) Uani 1 1 d . . .
O10 O 0.8795(6) 0.3388(6) 0.3281(4) 0.0206(10) Uani 1 1 d . . .
O11 O 0.7638(6) 0.8923(5) 0.0873(4) 0.0261(10) Uani 1 1 d . . .
O12 O 0.8741(6) 0.6341(6) 0.0417(4) 0.0294(10) Uani 1 1 d . . .
H12 H 0.9592 0.6968 -0.0056 0.044 Uiso 1 1 calc R . .
O13 O 0.4144(8) 1.1239(6) 0.2496(6) 0.0507(16) Uani 1 1 d . . .
H13 H 0.3462 1.1898 0.2042 0.076 Uiso 1 1 calc R . .
O14 O 0.3038(6) 0.9066(6) 0.1996(5) 0.0320(11) Uani 1 1 d . . .
O15 O 0.1442(7) 0.8447(7) -0.0691(5) 0.0452(13) Uani 1 1 d . . .
H15A H 0.2560 0.8367 -0.0643 0.054 Uiso 1 1 d R . .
H15B H 0.1371 0.9322 -0.1379 0.054 Uiso 1 1 d R . .
O16 O 0.2051(8) 0.3705(7) 0.1346(5) 0.0335(14) Uani 1 1 d . . .
H16A H 0.1579 0.3565 0.0750 0.040 Uiso 1 1 d RD . .
H16B H 0.0958 0.4047 0.1629 0.040 Uiso 1 1 d RD . .
O17 O 0.1159(8) 0.0353(7) 0.6715(5) 0.0569(17) Uani 1 1 d . . .
H17A H 0.0854 0.1434 0.6316 0.068 Uiso 1 1 d RD . .
H17B H 0.1075 -0.0495 0.6393 0.068 Uiso 1 1 d RD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.033(4) 0.021(3) 0.022(3) -0.008(3) -0.012(3) 0.002(3)
C2 0.036(4) 0.026(3) 0.017(3) -0.002(2) -0.010(3) -0.006(3)
C3 0.025(3) 0.023(3) 0.020(3) -0.009(2) -0.009(3) 0.003(3)
C4 0.023(3) 0.023(3) 0.025(3) -0.011(2) 0.001(2) -0.005(2)
C5 0.036(4) 0.017(3) 0.022(3) -0.004(2) -0.005(3) -0.010(3)
C6 0.025(3) 0.022(3) 0.021(3) -0.009(2) 0.003(3) -0.010(3)
C7 0.029(3) 0.014(3) 0.028(3) -0.007(2) -0.003(3) -0.004(2)
C8 0.022(3) 0.020(3) 0.029(3) -0.009(2) -0.007(3) -0.001(2)
C9 0.018(3) 0.024(3) 0.027(3) -0.009(2) -0.006(2) -0.008(2)
C10 0.015(3) 0.027(3) 0.026(3) -0.009(3) -0.004(2) -0.004(2)
C11 0.022(3) 0.019(3) 0.027(3) -0.013(2) -0.012(3) 0.003(2)
C12 0.026(3) 0.021(3) 0.028(3) -0.011(2) -0.010(3) 0.006(2)
C13 0.024(3) 0.020(3) 0.022(3) -0.011(2) -0.009(2) -0.001(2)
C14 0.023(3) 0.022(3) 0.019(3) -0.006(2) -0.010(2) 0.003(2)
Mo1 0.0162(3) 0.0143(3) 0.0160(3) -0.0040(2) -0.0047(2) -0.0014(2)
Mo2 0.0146(3) 0.0119(2) 0.0161(3) -0.0043(2) -0.0034(2) -0.0015(2)
N1 0.023(3) 0.013(2) 0.018(3) -0.004(2) -0.006(2) -0.004(2)
N2 0.021(3) 0.017(2) 0.017(3) -0.005(2) -0.002(2) -0.005(2)
N3 0.017(3) 0.017(2) 0.020(3) -0.008(2) -0.007(2) -0.001(2)
Na1 0.0251(13) 0.0273(13) 0.0278(13) -0.0045(10) -0.0107(11) -0.0016(11)
O1 0.015(2) 0.017(2) 0.021(2) -0.0064(18) -0.0026(17) 0.0000(17)
O2 0.017(2) 0.014(2) 0.024(2) -0.0061(17) -0.0086(18) 0.0026(17)
O3 0.022(2) 0.014(2) 0.021(2) -0.0024(17) -0.0039(18) -0.0039(17)
O4 0.023(2) 0.021(2) 0.025(2) -0.0044(18) -0.0035(19) -0.0077(18)
O5 0.021(2) 0.031(3) 0.029(3) -0.003(2) -0.015(2) 0.001(2)
O6 0.047(3) 0.034(3) 0.029(3) 0.002(2) -0.023(2) 0.002(2)
O7 0.026(3) 0.021(2) 0.021(2) -0.0089(19) -0.003(2) -0.0040(19)
O8 0.034(3) 0.034(3) 0.050(4) -0.028(3) 0.000(3) 0.001(2)
O9 0.040(3) 0.021(2) 0.041(3) -0.021(2) 0.003(2) -0.005(2)
O10 0.025(3) 0.015(2) 0.021(2) -0.0084(18) 0.0006(19) -0.0015(18)
O11 0.032(3) 0.017(2) 0.030(2) -0.0054(18) -0.009(2) -0.0012(19)
O12 0.029(3) 0.028(2) 0.030(3) -0.012(2) 0.001(2) -0.002(2)
O13 0.071(4) 0.026(3) 0.081(4) -0.025(3) -0.061(3) 0.017(3)
O14 0.029(3) 0.031(2) 0.046(3) -0.015(2) -0.023(2) 0.004(2)
O15 0.030(3) 0.044(3) 0.053(3) -0.007(3) -0.003(2) -0.003(2)
O16 0.027(3) 0.037(3) 0.037(3) -0.011(2) -0.013(2) 0.009(2)
O17 0.070(4) 0.028(3) 0.085(4) -0.011(3) -0.045(4) -0.005(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O6 1.228(7) . ?
C1 O5 1.300(7) . ?
C1 C2 1.488(9) . ?
C2 N1 1.492(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O8 1.215(8) . ?
C3 O7 1.282(7) . ?
C3 C4 1.518(8) . ?
C4 N1 1.476(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 N1 1.506(7) . ?
C5 C6 1.523(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N2 1.509(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.471(7) . ?
C7 C8 1.528(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O9 1.214(7) . ?
C8 O10 1.307(7) . ?
C9 N2 1.498(7) . ?
C9 C10 1.504(8) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.495(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N3 1.494(7) . ?
C11 C12 1.497(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O14 1.200(7) . ?
C12 O13 1.311(7) . ?
C13 C14 1.498(8) . ?
C13 N3 1.502(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 O11 1.203(7) . ?
C14 O12 1.319(7) . ?
C14 Na1 3.109(6) 1_655 ?
Mo1 O4 1.684(4) . ?
Mo1 O1 1.930(4) . ?
Mo1 O2 1.942(4) . ?
Mo1 O5 2.082(4) . ?
Mo1 O7 2.104(5) . ?
Mo1 N1 2.396(5) . ?
Mo1 Mo2 2.5400(8) . ?
Mo2 O3 1.695(4) . ?
Mo2 O1 1.917(4) . ?
Mo2 O2 1.934(4) . ?
Mo2 O10 2.098(4) . ?
Mo2 N3 2.335(5) . ?
Mo2 N2 2.380(5) . ?
Na1 O14 2.266(5) . ?
Na1 O9 2.375(5) 1_465 ?
Na1 O6 2.376(5) 1_464 ?
Na1 O11 2.404(5) 1_455 ?
Na1 O3 2.520(5) 1_455 ?
Na1 O15 2.577(6) . ?
Na1 C14 3.109(6) 1_455 ?
O3 Na1 2.520(5) 1_655 ?
O6 Na1 2.376(5) 1_646 ?
O9 Na1 2.375(5) 1_645 ?
O11 Na1 2.404(5) 1_655 ?
O12 H12 0.8200 . ?
O13 H13 0.8200 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8499 . ?
O16 H16A 0.8499 . ?
O16 H16B 0.8501 . ?
O17 H17A 0.8500 . ?
O17 H17B 0.8500 . ?

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
O6 C1 O5 122.4(6) . . ?
O6 C1 C2 120.0(6) . . ?
O5 C1 C2 117.6(5) . . ?
C1 C2 N1 114.9(5) . . ?
C1 C2 H2A 108.5 . . ?
N1 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
N1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
O8 C3 O7 124.1(6) . . ?
O8 C3 C4 120.3(6) . . ?
O7 C3 C4 115.5(5) . . ?
N1 C4 C3 110.3(5) . . ?
N1 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
N1 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N1 C5 C6 118.5(5) . . ?
N1 C5 H5A 107.7 . . ?
C6 C5 H5A 107.7 . . ?
N1 C5 H5B 107.7 . . ?
C6 C5 H5B 107.7 . . ?
H5A C5 H5B 107.1 . . ?
N2 C6 C5 119.2(5) . . ?
N2 C6 H6A 107.5 . . ?
C5 C6 H6A 107.5 . . ?
N2 C6 H6B 107.5 . . ?
C5 C6 H6B 107.5 . . ?
H6A C6 H6B 107.0 . . ?
N2 C7 C8 109.7(4) . . ?
N2 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
O9 C8 O10 123.3(6) . . ?
O9 C8 C7 122.5(5) . . ?
O10 C8 C7 114.2(6) . . ?
N2 C9 C10 111.8(5) . . ?
N2 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N2 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N3 C10 C9 110.7(5) . . ?
N3 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
N3 C11 C12 118.1(5) . . ?
N3 C11 H11A 107.8 . . ?
C12 C11 H11A 107.8 . . ?
N3 C11 H11B 107.8 . . ?
C12 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
O14 C12 O13 124.3(5) . . ?
O14 C12 C11 126.5(6) . . ?
O13 C12 C11 109.1(5) . . ?
C14 C13 N3 112.8(5) . . ?
C14 C13 H13A 109.0 . . ?
N3 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
N3 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O11 C14 O12 124.5(6) . . ?
O11 C14 C13 123.8(6) . . ?
O12 C14 C13 111.7(5) . . ?
O11 C14 Na1 44.5(3) . 1_655 ?
O12 C14 Na1 95.7(4) . 1_655 ?
C13 C14 Na1 135.6(4) . 1_655 ?
O4 Mo1 O1 110.14(19) . . ?
O4 Mo1 O2 110.0(2) . . ?
O1 Mo1 O2 92.23(17) . . ?
O4 Mo1 O5 93.17(19) . . ?
O1 Mo1 O5 156.16(16) . . ?
O2 Mo1 O5 84.11(17) . . ?
O4 Mo1 O7 90.5(2) . . ?
O1 Mo1 O7 85.42(18) . . ?
O2 Mo1 O7 158.84(16) . . ?
O5 Mo1 O7 89.58(18) . . ?
O4 Mo1 N1 157.91(19) . . ?
O1 Mo1 N1 81.13(17) . . ?
O2 Mo1 N1 87.82(18) . . ?
O5 Mo1 N1 75.20(18) . . ?
O7 Mo1 N1 71.03(17) . . ?
O4 Mo1 Mo2 101.88(15) . . ?
O1 Mo1 Mo2 48.45(13) . . ?
O2 Mo1 Mo2 48.93(11) . . ?
O5 Mo1 Mo2 133.04(14) . . ?
O7 Mo1 Mo2 133.79(13) . . ?
N1 Mo1 Mo2 99.72(12) . . ?
O3 Mo2 O1 110.81(19) . . ?
O3 Mo2 O2 109.43(19) . . ?
O1 Mo2 O2 92.89(17) . . ?
O3 Mo2 O10 88.60(19) . . ?
O1 Mo2 O10 159.17(16) . . ?
O2 Mo2 O10 87.39(17) . . ?
O3 Mo2 N3 89.08(18) . . ?
O1 Mo2 N3 82.22(17) . . ?
O2 Mo2 N3 161.35(17) . . ?
O10 Mo2 N3 90.89(17) . . ?
O3 Mo2 N2 155.59(18) . . ?
O1 Mo2 N2 87.55(18) . . ?
O2 Mo2 N2 84.58(17) . . ?
O10 Mo2 N2 71.72(17) . . ?
N3 Mo2 N2 77.25(17) . . ?
O3 Mo2 Mo1 101.97(14) . . ?
O1 Mo2 Mo1 48.91(12) . . ?
O2 Mo2 Mo1 49.20(13) . . ?
O10 Mo2 Mo1 136.49(12) . . ?
N3 Mo2 Mo1 130.80(13) . . ?
N2 Mo2 Mo1 102.27(12) . . ?
C4 N1 C2 108.2(5) . . ?
C4 N1 C5 111.9(5) . . ?
C2 N1 C5 106.7(4) . . ?
C4 N1 Mo1 104.6(3) . . ?
C2 N1 Mo1 106.0(3) . . ?
C5 N1 Mo1 118.9(4) . . ?
C7 N2 C9 107.5(5) . . ?
C7 N2 C6 110.2(4) . . ?
C9 N2 C6 106.9(4) . . ?
C7 N2 Mo2 106.0(3) . . ?
C9 N2 Mo2 106.4(3) . . ?
C6 N2 Mo2 119.4(3) . . ?
C11 N3 C10 110.3(5) . . ?
C11 N3 C13 113.4(4) . . ?
C10 N3 C13 108.8(4) . . ?
C11 N3 Mo2 105.8(3) . . ?
C10 N3 Mo2 107.5(3) . . ?
C13 N3 Mo2 110.9(3) . . ?
O14 Na1 O9 93.18(19) . 1_465 ?
O14 Na1 O6 105.35(19) . 1_464 ?
O9 Na1 O6 105.73(19) 1_465 1_464 ?
O14 Na1 O11 152.67(19) . 1_455 ?
O9 Na1 O11 93.53(17) 1_465 1_455 ?
O6 Na1 O11 98.23(16) 1_464 1_455 ?
O14 Na1 O3 82.78(17) . 1_455 ?
O9 Na1 O3 74.34(16) 1_465 1_455 ?
O6 Na1 O3 171.80(18) 1_464 1_455 ?
O11 Na1 O3 73.63(15) 1_455 1_455 ?
O14 Na1 O15 95.7(2) . . ?
O9 Na1 O15 167.01(19) 1_465 . ?
O6 Na1 O15 81.05(18) 1_464 . ?
O11 Na1 O15 74.33(17) 1_455 . ?
O3 Na1 O15 97.35(17) 1_455 . ?
O14 Na1 C14 132.23(18) . 1_455 ?
O9 Na1 C14 100.56(18) 1_465 1_455 ?
O6 Na1 C14 114.17(17) 1_464 1_455 ?
O11 Na1 C14 20.53(14) 1_455 1_455 ?
O3 Na1 C14 58.17(15) 1_455 1_455 ?
O15 Na1 C14 66.45(17) . 1_455 ?
Mo2 O1 Mo1 82.65(16) . . ?
Mo2 O2 Mo1 81.87(15) . . ?
Mo2 O3 Na1 158.2(2) . 1_655 ?
C1 O5 Mo1 123.0(4) . . ?
C1 O6 Na1 130.3(4) . 1_646 ?
C3 O7 Mo1 122.1(4) . . ?
C8 O9 Na1 150.0(4) . 1_645 ?
C8 O10 Mo2 123.8(4) . . ?
C14 O11 Na1 115.0(4) . 1_655 ?
C14 O12 H12 109.5 . . ?
C12 O13 H13 109.5 . . ?
C12 O14 Na1 143.8(4) . . ?
Na1 O15 H15A 93.3 . . ?
Na1 O15 H15B 106.7 . . ?
H15A O15 H15B 104.9 . . ?
H16A O16 H16B 82.1 . . ?
H17A O17 H17B 118.9 . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C1 C2 N1 -168.1(6) . . . . ?
O5 C1 C2 N1 14.0(8) . . . . ?
O8 C3 C4 N1 -161.7(6) . . . . ?
O7 C3 C4 N1 18.4(7) . . . . ?
N1 C5 C6 N2 83.8(7) . . . . ?
N2 C7 C8 O9 -154.0(6) . . . . ?
N2 C7 C8 O10 26.4(7) . . . . ?
N2 C9 C10 N3 60.2(6) . . . . ?
N3 C11 C12 O14 11.6(10) . . . . ?
N3 C11 C12 O13 -169.3(6) . . . . ?
N3 C13 C14 O11 -51.6(7) . . . . ?
N3 C13 C14 O12 129.5(5) . . . . ?
N3 C13 C14 Na1 5.5(7) . . . 1_655 ?
O4 Mo1 Mo2 O3 0.8(2) . . . . ?
O1 Mo1 Mo2 O3 107.3(2) . . . . ?
O2 Mo1 Mo2 O3 -105.4(2) . . . . ?
O5 Mo1 Mo2 O3 -105.1(2) . . . . ?
O7 Mo1 Mo2 O3 103.1(2) . . . . ?
N1 Mo1 Mo2 O3 176.12(19) . . . . ?
O4 Mo1 Mo2 O1 -106.5(2) . . . . ?
O2 Mo1 Mo2 O1 147.3(2) . . . . ?
O5 Mo1 Mo2 O1 147.6(2) . . . . ?
O7 Mo1 Mo2 O1 -4.1(2) . . . . ?
N1 Mo1 Mo2 O1 68.8(2) . . . . ?
O4 Mo1 Mo2 O2 106.2(2) . . . . ?
O1 Mo1 Mo2 O2 -147.3(2) . . . . ?
O5 Mo1 Mo2 O2 0.3(2) . . . . ?
O7 Mo1 Mo2 O2 -151.4(2) . . . . ?
N1 Mo1 Mo2 O2 -78.4(2) . . . . ?
O4 Mo1 Mo2 O10 101.6(2) . . . . ?
O1 Mo1 Mo2 O10 -151.9(2) . . . . ?
O2 Mo1 Mo2 O10 -4.7(2) . . . . ?
O5 Mo1 Mo2 O10 -4.3(3) . . . . ?
O7 Mo1 Mo2 O10 -156.09(19) . . . . ?
N1 Mo1 Mo2 O10 -83.1(2) . . . . ?
O4 Mo1 Mo2 N3 -98.5(2) . . . . ?
O1 Mo1 Mo2 N3 8.0(2) . . . . ?
O2 Mo1 Mo2 N3 155.3(2) . . . . ?
O5 Mo1 Mo2 N3 155.6(2) . . . . ?
O7 Mo1 Mo2 N3 3.8(2) . . . . ?
N1 Mo1 Mo2 N3 76.8(2) . . . . ?
O4 Mo1 Mo2 N2 177.9(2) . . . . ?
O1 Mo1 Mo2 N2 -75.7(2) . . . . ?
O2 Mo1 Mo2 N2 71.6(2) . . . . ?
O5 Mo1 Mo2 N2 72.0(2) . . . . ?
O7 Mo1 Mo2 N2 -79.8(2) . . . . ?
N1 Mo1 Mo2 N2 -6.82(17) . . . . ?
C3 C4 N1 C2 75.7(6) . . . . ?
C3 C4 N1 C5 -167.1(4) . . . . ?
C3 C4 N1 Mo1 -37.1(5) . . . . ?
C1 C2 N1 C4 -130.6(6) . . . . ?
C1 C2 N1 C5 108.9(6) . . . . ?
C1 C2 N1 Mo1 -18.8(6) . . . . ?
C6 C5 N1 C4 58.4(7) . . . . ?
C6 C5 N1 C2 176.6(5) . . . . ?
C6 C5 N1 Mo1 -63.8(6) . . . . ?
O4 Mo1 N1 C4 68.5(6) . . . . ?
O1 Mo1 N1 C4 -54.3(4) . . . . ?
O2 Mo1 N1 C4 -146.9(4) . . . . ?
O5 Mo1 N1 C4 128.6(4) . . . . ?
O7 Mo1 N1 C4 33.8(4) . . . . ?
Mo2 Mo1 N1 C4 -99.3(3) . . . . ?
O4 Mo1 N1 C2 -45.8(7) . . . . ?
O1 Mo1 N1 C2 -168.6(4) . . . . ?
O2 Mo1 N1 C2 98.8(4) . . . . ?
O5 Mo1 N1 C2 14.3(4) . . . . ?
O7 Mo1 N1 C2 -80.4(4) . . . . ?
Mo2 Mo1 N1 C2 146.4(4) . . . . ?
O4 Mo1 N1 C5 -165.8(5) . . . . ?
O1 Mo1 N1 C5 71.4(4) . . . . ?
O2 Mo1 N1 C5 -21.2(4) . . . . ?
O5 Mo1 N1 C5 -105.7(4) . . . . ?
O7 Mo1 N1 C5 159.6(4) . . . . ?
Mo2 Mo1 N1 C5 26.5(4) . . . . ?
C8 C7 N2 C9 74.4(6) . . . . ?
C8 C7 N2 C6 -169.5(5) . . . . ?
C8 C7 N2 Mo2 -39.0(5) . . . . ?
C10 C9 N2 C7 -154.1(5) . . . . ?
C10 C9 N2 C6 87.7(6) . . . . ?
C10 C9 N2 Mo2 -41.0(6) . . . . ?
C5 C6 N2 C7 66.7(6) . . . . ?
C5 C6 N2 C9 -176.9(5) . . . . ?
C5 C6 N2 Mo2 -56.3(6) . . . . ?
O3 Mo2 N2 C7 69.2(6) . . . . ?
O1 Mo2 N2 C7 -150.8(4) . . . . ?
O2 Mo2 N2 C7 -57.7(4) . . . . ?
O10 Mo2 N2 C7 31.4(3) . . . . ?
N3 Mo2 N2 C7 126.6(4) . . . . ?
Mo1 Mo2 N2 C7 -103.9(3) . . . . ?
O3 Mo2 N2 C9 -45.0(6) . . . . ?
O1 Mo2 N2 C9 95.0(4) . . . . ?
O2 Mo2 N2 C9 -171.9(4) . . . . ?
O10 Mo2 N2 C9 -82.8(4) . . . . ?
N3 Mo2 N2 C9 12.4(4) . . . . ?
Mo1 Mo2 N2 C9 142.0(3) . . . . ?
O3 Mo2 N2 C6 -165.9(4) . . . . ?
O1 Mo2 N2 C6 -25.9(4) . . . . ?
O2 Mo2 N2 C6 67.3(4) . . . . ?
O10 Mo2 N2 C6 156.3(4) . . . . ?
N3 Mo2 N2 C6 -108.4(4) . . . . ?
Mo1 Mo2 N2 C6 21.1(4) . . . . ?
C12 C11 N3 C10 -77.1(6) . . . . ?
C12 C11 N3 C13 45.2(7) . . . . ?
C12 C11 N3 Mo2 167.0(4) . . . . ?
C9 C10 N3 C11 -159.4(5) . . . . ?
C9 C10 N3 C13 75.7(6) . . . . ?
C9 C10 N3 Mo2 -44.5(5) . . . . ?
C14 C13 N3 C11 55.0(6) . . . . ?
C14 C13 N3 C10 178.2(5) . . . . ?
C14 C13 N3 Mo2 -63.8(5) . . . . ?
O3 Mo2 N3 C11 -66.0(4) . . . . ?
O1 Mo2 N3 C11 45.1(4) . . . . ?
O2 Mo2 N3 C11 120.9(6) . . . . ?
O10 Mo2 N3 C11 -154.6(4) . . . . ?
N2 Mo2 N3 C11 134.4(4) . . . . ?
Mo1 Mo2 N3 C11 39.1(4) . . . . ?
O3 Mo2 N3 C10 176.2(4) . . . . ?
O1 Mo2 N3 C10 -72.7(4) . . . . ?
O2 Mo2 N3 C10 3.1(8) . . . . ?
O10 Mo2 N3 C10 87.6(4) . . . . ?
N2 Mo2 N3 C10 16.5(4) . . . . ?
Mo1 Mo2 N3 C10 -78.8(4) . . . . ?
O3 Mo2 N3 C13 57.3(4) . . . . ?
O1 Mo2 N3 C13 168.5(4) . . . . ?
O2 Mo2 N3 C13 -115.7(6) . . . . ?
O10 Mo2 N3 C13 -31.3(4) . . . . ?
N2 Mo2 N3 C13 -102.3(4) . . . . ?
Mo1 Mo2 N3 C13 162.4(3) . . . . ?
O3 Mo2 O1 Mo1 -87.87(19) . . . . ?
O2 Mo2 O1 Mo1 24.19(14) . . . . ?
O10 Mo2 O1 Mo1 114.4(4) . . . . ?
N3 Mo2 O1 Mo1 -173.90(16) . . . . ?
N2 Mo2 O1 Mo1 108.63(16) . . . . ?
O4 Mo1 O1 Mo2 88.2(2) . . . . ?
O2 Mo1 O1 Mo2 -24.07(14) . . . . ?
O5 Mo1 O1 Mo2 -104.5(4) . . . . ?
O7 Mo1 O1 Mo2 177.00(15) . . . . ?
N1 Mo1 O1 Mo2 -111.51(17) . . . . ?
O3 Mo2 O2 Mo1 89.2(2) . . . . ?
O1 Mo2 O2 Mo1 -24.07(15) . . . . ?
O10 Mo2 O2 Mo1 176.79(14) . . . . ?
N3 Mo2 O2 Mo1 -98.2(5) . . . . ?
N2 Mo2 O2 Mo1 -111.34(17) . . . . ?
O4 Mo1 O2 Mo2 -88.50(19) . . . . ?
O1 Mo1 O2 Mo2 23.88(14) . . . . ?
O5 Mo1 O2 Mo2 -179.75(15) . . . . ?
O7 Mo1 O2 Mo2 106.9(5) . . . . ?
N1 Mo1 O2 Mo2 104.91(17) . . . . ?
O1 Mo2 O3 Na1 -37.3(7) . . . 1_655 ?
O2 Mo2 O3 Na1 -138.3(6) . . . 1_655 ?
O10 Mo2 O3 Na1 134.9(6) . . . 1_655 ?
N3 Mo2 O3 Na1 44.0(6) . . . 1_655 ?
N2 Mo2 O3 Na1 99.3(7) . . . 1_655 ?
Mo1 Mo2 O3 Na1 -87.7(6) . . . 1_655 ?
O6 C1 O5 Mo1 -177.1(5) . . . . ?
C2 C1 O5 Mo1 0.8(8) . . . . ?
O4 Mo1 O5 C1 152.0(5) . . . . ?
O1 Mo1 O5 C1 -16.1(8) . . . . ?
O2 Mo1 O5 C1 -98.3(5) . . . . ?
O7 Mo1 O5 C1 61.5(5) . . . . ?
N1 Mo1 O5 C1 -9.0(5) . . . . ?
Mo2 Mo1 O5 C1 -98.5(5) . . . . ?
O5 C1 O6 Na1 -152.0(5) . . . 1_646 ?
C2 C1 O6 Na1 30.1(9) . . . 1_646 ?
O8 C3 O7 Mo1 -163.4(5) . . . . ?
C4 C3 O7 Mo1 16.5(7) . . . . ?
O4 Mo1 O7 C3 163.3(4) . . . . ?
O1 Mo1 O7 C3 53.2(5) . . . . ?
O2 Mo1 O7 C3 -31.2(8) . . . . ?
O5 Mo1 O7 C3 -103.5(4) . . . . ?
N1 Mo1 O7 C3 -29.0(4) . . . . ?
Mo2 Mo1 O7 C3 56.3(5) . . . . ?
O10 C8 O9 Na1 -4.1(13) . . . 1_645 ?
C7 C8 O9 Na1 176.3(6) . . . 1_645 ?
O9 C8 O10 Mo2 -175.2(5) . . . . ?
C7 C8 O10 Mo2 4.4(7) . . . . ?
O3 Mo2 O10 C8 174.1(5) . . . . ?
O1 Mo2 O10 C8 -26.7(8) . . . . ?
O2 Mo2 O10 C8 64.6(5) . . . . ?
N3 Mo2 O10 C8 -96.8(5) . . . . ?
N2 Mo2 O10 C8 -20.5(4) . . . . ?
Mo1 Mo2 O10 C8 68.2(5) . . . . ?
O12 C14 O11 Na1 -58.2(7) . . . 1_655 ?
C13 C14 O11 Na1 123.0(5) . . . 1_655 ?
O13 C12 O14 Na1 -27.7(12) . . . . ?
C11 C12 O14 Na1 151.3(5) . . . . ?
O9 Na1 O14 C12 -41.3(8) 1_465 . . . ?
O6 Na1 O14 C12 66.0(8) 1_464 . . . ?
O11 Na1 O14 C12 -145.3(7) 1_455 . . . ?
O3 Na1 O14 C12 -115.0(8) 1_455 . . . ?
O15 Na1 O14 C12 148.2(8) . . . . ?
C14 Na1 O14 C12 -148.6(7) 1_455 . . . ?

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
O12 H12 O15 0.82 1.77 2.575(7) 165.0 1_655
O13 H13 O16 0.82 1.75 2.544(7) 163.6 1_565
O15 H15A O8 0.85 1.89 2.705(8) 159.8 1_554
O15 H15B O17 0.85 2.02 2.804(7) 152.7 1_564
O16 H16A O6 0.85 1.94 2.759(7) 162.6 1_454
O16 H16B O10 0.85 2.09 2.808(7) 141.2 1_455
O16 H16B O12 0.85 2.57 3.188(7) 130.4 1_455
O17 H17A O2 0.85 2.04 2.881(7) 168.9 1_455
O17 H17B O4 0.85 2.17 3.013(7) 172.6 1_445

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.168