 
data_mr8622
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C20 H52 Mn Mo6 N6 Na3 O32'
_chemical_formula_weight          1588.23
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'Mo'  'Mo'  -1.6832   0.6857
 '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'
 'Na'  'Na'   0.0362   0.0249
 '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'
 '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'
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    8.6386(4)
_cell_length_b                    10.0132(5)
_cell_length_c                    14.3392(8)
_cell_angle_alpha                 109.102(2)
_cell_angle_beta                  92.590(2)
_cell_angle_gamma                 93.587(2)
_cell_volume                      1166.91(10)
_cell_formula_units_Z             1
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     9960
_cell_measurement_theta_min       4.37
_cell_measurement_theta_max       62.9
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.14
_exptl_crystal_size_mid           0.06
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       none
_exptl_crystal_density_diffrn     2.260
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              780
_exptl_absorpt_coefficient_mu     1.953
_exptl_absorpt_correction_type    empirical
_exptl_absorpt_correction_T_min   0.7716
_exptl_absorpt_correction_T_max   0.9620
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(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   'Bruker AXS Apex II Quasar'
_diffrn_measurement_method        'ω & π scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         none
_diffrn_reflns_number             16581
_diffrn_reflns_av_R_equivalents   0.0270
_diffrn_reflns_av_sigmaI/netI     0.0259
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -12
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          2.16
_diffrn_reflns_theta_max          25.99
_reflns_number_total              4556
_reflns_number_gt                 4071
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        Apex2
_computing_cell_refinement        Apex2
_computing_data_reduction         Apex2
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0214P)²+1.3755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        none
_refine_ls_number_reflns          4556
_refine_ls_number_parameters      356
_refine_ls_number_restraints      14
_refine_ls_R_factor_all           0.0246
_refine_ls_R_factor_gt            0.0202
_refine_ls_wR_factor_ref          0.0524
_refine_ls_wR_factor_gt           0.0494
_refine_ls_goodness_of_fit_ref    1.034
_refine_ls_restrained_S_all       1.053
_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
Mo1 Mo 0.01240(2) 0.33523(2) 0.259428(16) 0.01069(6) Uani 1 1 d . . .
Mo2 Mo 0.23592(2) 0.24070(2) 0.419362(16) 0.01059(6) Uani 1 1 d . . .
Mo3 Mo -0.23948(2) 0.58226(2) 0.338863(16) 0.01037(6) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.5000 0.5000 0.00843(11) Uani 1 2 d S . .
Na1 Na 0.5000 0.0000 0.0000 0.0192(3) Uani 1 2 d S . .
Na2 Na 0.42883(12) 0.25499(12) 0.18526(8) 0.0192(2) Uani 1 1 d . . .
O1 O -0.0551(2) 0.51896(18) 0.27301(12) 0.0125(4) Uani 1 1 d . . .
O2 O 0.1732(2) 0.33731(19) 0.19451(13) 0.0166(4) Uani 1 1 d . . .
O3 O -0.1296(2) 0.22974(19) 0.17638(13) 0.0177(4) Uani 1 1 d . . .
O4 O 0.15594(19) 0.46134(18) 0.40484(12) 0.0105(4) Uani 1 1 d . . .
O5 O 0.0600(2) 0.20330(18) 0.32586(13) 0.0126(4) Uani 1 1 d . . .
O6 O 0.3793(2) 0.2458(2) 0.34153(13) 0.0160(4) Uani 1 1 d . . .
O7 O 0.2411(2) 0.08158(19) 0.43720(14) 0.0181(4) Uani 1 1 d . . .
O8 O -0.05408(19) 0.68569(18) 0.46986(12) 0.0108(4) Uani 1 1 d . . .
O9 O 0.33855(19) 0.37292(18) 0.53900(12) 0.0124(4) Uani 1 1 d . . .
O10 O -0.2557(2) 0.7327(2) 0.30986(14) 0.0182(4) Uani 1 1 d . . .
O11 O -0.3808(2) 0.46134(19) 0.26463(13) 0.0156(4) Uani 1 1 d . . .
O12 O 0.14859(19) 0.60151(18) 0.60772(12) 0.0105(4) Uani 1 1 d . . .
O14 O 0.2687(2) 0.0073(2) 0.08245(15) 0.0272(5) Uani 1 1 d . . .
O15 O 0.4969(3) 0.2521(2) 0.03123(15) 0.0326(5) Uani 1 1 d D . .
C1 C 0.2360(3) 0.7194(3) 0.48714(18) 0.0115(5) Uani 1 1 d . . .
C2 C 0.2662(3) 0.5785(3) 0.40840(19) 0.0134(5) Uani 1 1 d . . .
H2A H 0.2623 0.5912 0.3427 0.016 Uiso 1 1 calc R . .
H2B H 0.3723 0.5542 0.4221 0.016 Uiso 1 1 calc R . .
C3 C 0.2528(3) 0.7088(3) 0.59161(19) 0.0129(5) Uani 1 1 d . . .
H3A H 0.3610 0.6890 0.6047 0.016 Uiso 1 1 calc R . .
H3B H 0.2349 0.8019 0.6402 0.016 Uiso 1 1 calc R . .
C4 C 0.0813(3) 0.7752(3) 0.4657(2) 0.0141(5) Uani 1 1 d . . .
H4A H 0.0747 0.8709 0.5142 0.017 Uiso 1 1 calc R . .
H4B H 0.0806 0.7846 0.3990 0.017 Uiso 1 1 calc R . .
N2 N 0.6528(8) 0.3737(7) -0.0463(5) 0.024(2) Uiso 0.605(5) 1 d PD A 1
C5 C 0.6228(6) 0.3318(5) 0.0299(3) 0.0219(12) Uani 0.605(5) 1 d PD A 1
H5 H 0.6953 0.3606 0.0860 0.026 Uiso 0.605(5) 1 calc PR A 1
C6 C 0.7888(7) 0.4666(6) -0.0449(5) 0.0410(16) Uani 0.605(5) 1 d PD A 1
H6A H 0.8497 0.4892 0.0184 0.062 Uiso 0.605(5) 1 calc PR A 1
H6B H 0.7563 0.5543 -0.0532 0.062 Uiso 0.605(5) 1 calc PR A 1
H6C H 0.8525 0.4192 -0.0990 0.062 Uiso 0.605(5) 1 calc PR A 1
C7 C 0.5456(7) 0.3290(6) -0.1362(4) 0.0374(16) Uani 0.605(5) 1 d PD A 1
H7A H 0.4551 0.2723 -0.1264 0.056 Uiso 0.605(5) 1 calc PR A 1
H7B H 0.5993 0.2720 -0.1926 0.056 Uiso 0.605(5) 1 calc PR A 1
H7C H 0.5113 0.4130 -0.1493 0.056 Uiso 0.605(5) 1 calc PR A 1
N2' N 0.6240(11) 0.3616(10) -0.0563(7) 0.019(3) Uiso 0.395(5) 1 d PD A 2
C5' C 0.5007(9) 0.2779(8) -0.0474(5) 0.0241(19) Uani 0.395(5) 1 d PD A 2
H5A H 0.4208 0.2407 -0.0989 0.029 Uiso 0.395(5) 1 calc PR A 2
C6' C 0.6463(12) 0.3949(11) -0.1462(6) 0.042(3) Uani 0.395(5) 1 d PD A 2
H6D H 0.7357 0.3482 -0.1781 0.063 Uiso 0.395(5) 1 calc PR A 2
H6E H 0.6656 0.4978 -0.1298 0.063 Uiso 0.395(5) 1 calc PR A 2
H6F H 0.5529 0.3613 -0.1913 0.063 Uiso 0.395(5) 1 calc PR A 2
C7' C 0.7459(10) 0.4168(10) 0.0257(7) 0.043(3) Uani 0.395(5) 1 d PD A 2
H7D H 0.7570 0.5206 0.0466 0.065 Uiso 0.395(5) 1 calc PR A 2
H7E H 0.8450 0.3796 0.0033 0.065 Uiso 0.395(5) 1 calc PR A 2
H7F H 0.7166 0.3868 0.0815 0.065 Uiso 0.395(5) 1 calc PR A 2
C8 C 0.2140(3) -0.0352(3) 0.1456(2) 0.0230(6) Uani 1 1 d . . .
H8 H 0.2751 -0.0150 0.2061 0.028 Uiso 1 1 calc R . .
C9 C -0.0260(4) -0.1420(4) 0.0487(3) 0.0392(9) Uani 1 1 d . . .
H9A H -0.1072 -0.0755 0.0598 0.059 Uiso 1 1 calc R . .
H9B H -0.0741 -0.2389 0.0325 0.059 Uiso 1 1 calc R . .
H9C H 0.0339 -0.1350 -0.0062 0.059 Uiso 1 1 calc R . .
C10 C 0.0155(5) -0.1370(4) 0.2218(2) 0.0410(9) Uani 1 1 d . . .
H10A H 0.0942 -0.1052 0.2776 0.062 Uiso 1 1 calc R . .
H10B H -0.0108 -0.2392 0.2046 0.062 Uiso 1 1 calc R . .
H10C H -0.0780 -0.0866 0.2403 0.062 Uiso 1 1 calc R . .
N1 N 0.3600(2) 0.8272(2) 0.48670(16) 0.0143(5) Uani 1 1 d . . .
H1A H 0.3780 0.8915 0.5486 0.021 Uiso 0.67 1 calc PR . .
H1B H 0.3300 0.8722 0.4439 0.021 Uiso 0.67 1 calc PR . .
H1C H 0.4485 0.7844 0.4673 0.021 Uiso 0.67 1 calc PR . .
N3 N 0.0762(3) -0.1075(3) 0.13725(17) 0.0226(5) Uani 1 1 d . . .
O13 O 0.5967(2) 0.0691(2) 0.16604(15) 0.0217(4) Uani 1 1 d D . .
H13A H 0.682(2) 0.105(3) 0.167(2) 0.026 Uiso 1 1 d D . .
H13B H 0.592(4) 0.041(3) 0.2140(18) 0.026 Uiso 1 1 d D . .
O16 O 0.5581(3) 0.9594(2) 0.31865(16) 0.0270(5) Uani 1 1 d D . .
H16A H 0.621(3) 0.903(3) 0.319(3) 0.032 Uiso 1 1 d D . .
H16B H 0.578(4) 1.018(3) 0.3709(17) 0.032 Uiso 1 1 d D . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Mo1 O3 1.7091(18) . ?
Mo1 O2 1.7096(18) . ?
Mo1 O1 1.9164(17) . ?
Mo1 O5 1.9178(17) . ?
Mo1 O4 2.3079(17) . ?
Mo1 O12 2.3504(17) 2_566 ?
Mo2 O7 1.6973(18) . ?
Mo2 O6 1.7136(18) . ?
Mo2 O5 1.9141(17) . ?
Mo2 O9 1.9264(17) . ?
Mo2 O8 2.2668(17) 2_566 ?
Mo2 O4 2.4251(17) . ?
Mo3 O10 1.7006(18) . ?
Mo3 O11 1.7154(18) . ?
Mo3 O9 1.9158(17) 2_566 ?
Mo3 O1 1.9239(17) . ?
Mo3 O8 2.3267(17) . ?
Mo3 O12 2.3745(17) 2_566 ?
Mn1 O12 1.9227(17) 2_566 ?
Mn1 O12 1.9227(17) . ?
Mn1 O4 1.9267(17) . ?
Mn1 O4 1.9267(17) 2_566 ?
Mn1 O8 2.1163(17) . ?
Mn1 O8 2.1163(17) 2_566 ?
Na1 O13 2.348(2) 2_655 ?
Na1 O13 2.348(2) . ?
Na1 O14 2.3601(19) . ?
Na1 O14 2.3601(19) 2_655 ?
Na1 O15 2.417(2) . ?
Na1 O15 2.417(2) 2_655 ?
Na1 C5' 3.073(7) 2_655 ?
Na1 Na2 3.1399(11) 2_655 ?
Na1 Na2 3.1399(11) . ?
Na2 O15 2.303(2) . ?
Na2 O6 2.330(2) . ?
Na2 O13 2.383(2) . ?
Na2 O2 2.399(2) . ?
Na2 O11 2.477(2) 1_655 ?
Na2 O14 2.689(2) . ?
O4 C2 1.450(3) . ?
O8 C4 1.444(3) . ?
O8 Mo2 2.2668(17) 2_566 ?
O9 Mo3 1.9158(17) 2_566 ?
O11 Na2 2.477(2) 1_455 ?
O12 C3 1.441(3) . ?
O12 Mo1 2.3504(17) 2_566 ?
O12 Mo3 2.3745(17) 2_566 ?
O14 C8 1.221(3) . ?
O15 C5' 1.238(7) . ?
O15 C5 1.313(5) . ?
C1 N1 1.474(3) . ?
C1 C4 1.536(4) . ?
C1 C3 1.537(3) . ?
C1 C2 1.538(4) . ?
N2 C5 1.322(7) . ?
N2 C6 1.447(8) . ?
N2 C7 1.478(8) . ?
N2' C5' 1.351(10) . ?
N2' C6' 1.451(10) . ?
N2' C7' 1.479(11) . ?
C8 N3 1.333(4) . ?
C9 N3 1.444(4) . ?
C10 N3 1.451(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
O3 Mo1 O2 106.19(9) . . ?
O3 Mo1 O1 100.44(8) . . ?
O2 Mo1 O1 100.37(8) . . ?
O3 Mo1 O5 97.50(8) . . ?
O2 Mo1 O5 101.98(8) . . ?
O1 Mo1 O5 146.03(7) . . ?
O3 Mo1 O4 162.59(7) . . ?
O2 Mo1 O4 90.17(7) . . ?
O1 Mo1 O4 81.97(7) . . ?
O5 Mo1 O4 72.74(7) . . ?
O3 Mo1 O12 94.84(7) . 2_566 ?
O2 Mo1 O12 158.69(7) . 2_566 ?
O1 Mo1 O12 71.82(6) . 2_566 ?
O5 Mo1 O12 78.15(7) . 2_566 ?
O4 Mo1 O12 69.35(6) . 2_566 ?
O7 Mo2 O6 105.68(9) . . ?
O7 Mo2 O5 100.87(8) . . ?
O6 Mo2 O5 98.55(8) . . ?
O7 Mo2 O9 103.73(8) . . ?
O6 Mo2 O9 97.85(8) . . ?
O5 Mo2 O9 145.37(7) . . ?
O7 Mo2 O8 93.22(8) . 2_566 ?
O6 Mo2 O8 160.35(8) . 2_566 ?
O5 Mo2 O8 82.76(7) . 2_566 ?
O9 Mo2 O8 71.94(7) . 2_566 ?
O7 Mo2 O4 164.42(7) . . ?
O6 Mo2 O4 88.51(7) . . ?
O5 Mo2 O4 70.05(6) . . ?
O9 Mo2 O4 80.12(7) . . ?
O8 Mo2 O4 73.42(6) 2_566 . ?
O10 Mo3 O11 105.42(9) . . ?
O10 Mo3 O9 101.61(8) . 2_566 ?
O11 Mo3 O9 98.54(8) . 2_566 ?
O10 Mo3 O1 99.45(8) . . ?
O11 Mo3 O1 101.71(8) . . ?
O9 Mo3 O1 145.59(7) 2_566 . ?
O10 Mo3 O8 94.78(8) . . ?
O11 Mo3 O8 158.84(7) . . ?
O9 Mo3 O8 70.73(6) 2_566 . ?
O1 Mo3 O8 80.69(7) . . ?
O10 Mo3 O12 164.88(8) . 2_566 ?
O11 Mo3 O12 88.37(7) . 2_566 ?
O9 Mo3 O12 82.01(7) 2_566 2_566 ?
O1 Mo3 O12 71.14(6) . 2_566 ?
O8 Mo3 O12 72.37(6) . 2_566 ?
O12 Mn1 O12 180.0 2_566 . ?
O12 Mn1 O4 87.03(7) 2_566 . ?
O12 Mn1 O4 92.97(7) . . ?
O12 Mn1 O4 92.97(7) 2_566 2_566 ?
O12 Mn1 O4 87.03(7) . 2_566 ?
O4 Mn1 O4 180.000(1) . 2_566 ?
O12 Mn1 O8 86.68(7) 2_566 . ?
O12 Mn1 O8 93.32(7) . . ?
O4 Mn1 O8 92.17(7) . . ?
O4 Mn1 O8 87.83(7) 2_566 . ?
O12 Mn1 O8 93.32(7) 2_566 2_566 ?
O12 Mn1 O8 86.68(7) . 2_566 ?
O4 Mn1 O8 87.83(7) . 2_566 ?
O4 Mn1 O8 92.17(7) 2_566 2_566 ?
O8 Mn1 O8 180.000(1) . 2_566 ?
O13 Na1 O13 180.00(11) 2_655 . ?
O13 Na1 O14 101.71(7) 2_655 . ?
O13 Na1 O14 78.29(7) . . ?
O13 Na1 O14 78.29(7) 2_655 2_655 ?
O13 Na1 O14 101.71(7) . 2_655 ?
O14 Na1 O14 180.00(10) . 2_655 ?
O13 Na1 O15 95.85(7) 2_655 . ?
O13 Na1 O15 84.15(7) . . ?
O14 Na1 O15 88.61(7) . . ?
O14 Na1 O15 91.39(7) 2_655 . ?
O13 Na1 O15 84.15(7) 2_655 2_655 ?
O13 Na1 O15 95.85(7) . 2_655 ?
O14 Na1 O15 91.39(7) . 2_655 ?
O14 Na1 O15 88.61(7) 2_655 2_655 ?
O15 Na1 O15 180.0 . 2_655 ?
O13 Na1 C5' 104.62(15) 2_655 2_655 ?
O13 Na1 C5' 75.38(15) . 2_655 ?
O14 Na1 C5' 78.99(15) . 2_655 ?
O14 Na1 C5' 101.01(15) 2_655 2_655 ?
O15 Na1 C5' 157.79(14) . 2_655 ?
O15 Na1 C5' 22.21(14) 2_655 2_655 ?
O13 Na1 Na2 48.90(6) 2_655 2_655 ?
O13 Na1 Na2 131.10(6) . 2_655 ?
O14 Na1 Na2 123.58(6) . 2_655 ?
O14 Na1 Na2 56.42(6) 2_655 2_655 ?
O15 Na1 Na2 133.24(5) . 2_655 ?
O15 Na1 Na2 46.76(5) 2_655 2_655 ?
C5' Na1 Na2 68.53(13) 2_655 2_655 ?
O13 Na1 Na2 131.10(6) 2_655 . ?
O13 Na1 Na2 48.90(6) . . ?
O14 Na1 Na2 56.42(6) . . ?
O14 Na1 Na2 123.58(6) 2_655 . ?
O15 Na1 Na2 46.76(5) . . ?
O15 Na1 Na2 133.24(5) 2_655 . ?
C5' Na1 Na2 111.47(13) 2_655 . ?
Na2 Na1 Na2 180.00(5) 2_655 . ?
O15 Na2 O6 174.76(9) . . ?
O15 Na2 O13 85.92(8) . . ?
O6 Na2 O13 89.01(8) . . ?
O15 Na2 O2 103.35(8) . . ?
O6 Na2 O2 81.76(7) . . ?
O13 Na2 O2 150.68(8) . . ?
O15 Na2 O11 90.41(8) . 1_655 ?
O6 Na2 O11 89.05(7) . 1_655 ?
O13 Na2 O11 99.20(7) . 1_655 ?
O2 Na2 O11 108.35(7) . 1_655 ?
O15 Na2 O14 83.53(8) . . ?
O6 Na2 O14 96.16(7) . . ?
O13 Na2 O14 71.46(7) . . ?
O2 Na2 O14 81.90(7) . . ?
O11 Na2 O14 169.14(8) 1_655 . ?
O15 Na2 Na1 49.88(6) . . ?
O6 Na2 Na1 126.65(6) . . ?
O13 Na2 Na1 47.95(5) . . ?
O2 Na2 Na1 118.90(6) . . ?
O11 Na2 Na1 122.60(6) 1_655 . ?
O14 Na2 Na1 46.99(5) . . ?
Mo1 O1 Mo3 121.30(9) . . ?
Mo1 O2 Na2 138.96(10) . . ?
C2 O4 Mn1 117.03(14) . . ?
C2 O4 Mo1 120.30(14) . . ?
Mn1 O4 Mo1 102.50(7) . . ?
C2 O4 Mo2 122.61(14) . . ?
Mn1 O4 Mo2 99.54(7) . . ?
Mo1 O4 Mo2 89.62(6) . . ?
Mo2 O5 Mo1 121.09(9) . . ?
Mo2 O6 Na2 144.36(10) . . ?
C4 O8 Mn1 113.53(14) . . ?
C4 O8 Mo2 122.91(15) . 2_566 ?
Mn1 O8 Mo2 99.15(7) . 2_566 ?
C4 O8 Mo3 124.38(14) . . ?
Mn1 O8 Mo3 98.36(7) . . ?
Mo2 O8 Mo3 93.11(6) 2_566 . ?
Mo3 O9 Mo2 120.47(9) 2_566 . ?
Mo3 O11 Na2 166.14(10) . 1_455 ?
C3 O12 Mn1 116.38(14) . . ?
C3 O12 Mo1 119.48(14) . 2_566 ?
Mn1 O12 Mo1 101.12(7) . 2_566 ?
C3 O12 Mo3 122.27(14) . 2_566 ?
Mn1 O12 Mo3 102.58(7) . 2_566 ?
Mo1 O12 Mo3 90.21(6) 2_566 2_566 ?
C8 O14 Na1 139.2(2) . . ?
C8 O14 Na2 104.47(19) . . ?
Na1 O14 Na2 76.60(6) . . ?
C5' O15 C5 68.5(4) . . ?
C5' O15 Na2 161.4(4) . . ?
C5 O15 Na2 115.8(2) . . ?
C5' O15 Na1 110.2(4) . . ?
C5 O15 Na1 122.0(2) . . ?
Na2 O15 Na1 83.36(7) . . ?
N1 C1 C4 106.7(2) . . ?
N1 C1 C3 104.65(19) . . ?
C4 C1 C3 113.0(2) . . ?
N1 C1 C2 108.2(2) . . ?
C4 C1 C2 112.8(2) . . ?
C3 C1 C2 111.0(2) . . ?
O4 C2 C1 113.6(2) . . ?
O12 C3 C1 114.74(19) . . ?
O8 C4 C1 113.8(2) . . ?
C5 N2 C6 122.0(6) . . ?
C5 N2 C7 120.7(6) . . ?
C6 N2 C7 117.2(5) . . ?
O15 C5 N2 122.7(5) . . ?
C5' N2' C6' 122.4(9) . . ?
C5' N2' C7' 119.8(8) . . ?
C6' N2' C7' 117.8(8) . . ?
O15 C5' N2' 116.7(7) . . ?
O14 C8 N3 125.9(3) . . ?
C8 N3 C9 121.3(3) . . ?
C8 N3 C10 120.6(3) . . ?
C9 N3 C10 117.5(3) . . ?
Na1 O13 Na2 83.15(7) . . ?
 
_diffrn_measured_fraction_theta_max    0.993
_diffrn_reflns_theta_full              25.99
_diffrn_measured_fraction_theta_full   0.993
_refine_diff_density_max    0.48
_refine_diff_density_min   -0.69
_refine_diff_density_rms    0.09
