

data_ron08

 

_audit_creation_method            SHELXL-97

_chemical_name_systematic

;

 ?

;

_chemical_name_common             ?

_chemical_melting_point           ?

_chemical_formula_moiety          ?

_chemical_formula_sum

 'H10 Mg Na2 O13 S2'

_chemical_formula_weight          352.49

 

loop_

 _atom_type_symbol

 _atom_type_description

 _atom_type_scat_dispersion_real

 _atom_type_scat_dispersion_imag

 _atom_type_scat_source

 'H'  'H'   0.0000   0.0000

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'O'  'O'   0.0106   0.0060

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'Na'  'Na'   0.0362   0.0249

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'Mg'  'Mg'   0.0486   0.0363

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 'S'  'S'   0.1246   0.1234

 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

 

_symmetry_cell_setting            Monoclinic

_symmetry_space_group_name_H-M    P2(1)/c

 

loop_

 _symmetry_equiv_pos_as_xyz

 'x, y, z'

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

 '-x, -y, -z'

 'x, -y-1/2, z-1/2'

 

_cell_length_a                    5.7690(8)

_cell_length_b                    23.951(3)

_cell_length_c                    8.0460(11)

_cell_angle_alpha                 90.00

_cell_angle_beta                  95.425(2)

_cell_angle_gamma                 90.00

_cell_volume                      1106.8(3)

_cell_formula_units_Z             4

_cell_measurement_temperature     180(2)

_cell_measurement_reflns_used     4032

_cell_measurement_theta_min       2.68

_cell_measurement_theta_max       27.02

 

_exptl_crystal_description        plate

_exptl_crystal_colour             colourless

_exptl_crystal_size_max           0.30

_exptl_crystal_size_mid           0.10

_exptl_crystal_size_min           0.06

_exptl_crystal_density_meas       ?

_exptl_crystal_density_diffrn     2.115

_exptl_crystal_density_method     'not measured'

_exptl_crystal_F_000              720

_exptl_absorpt_coefficient_mu     0.683

_exptl_absorpt_correction_type    Multi-scan

_exptl_absorpt_correction_T_min   ?

_exptl_absorpt_correction_T_max   ?

_exptl_absorpt_process_details    ?

 

_exptl_special_details

;

 ?

;

 

_diffrn_ambient_temperature       180(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   'CCD area detector'

_diffrn_measurement_method        'phi and omega scans'

_diffrn_detector_area_resol_mean  ?

_diffrn_standards_number          ?

_diffrn_standards_interval_count  ?

_diffrn_standards_interval_time   ?

_diffrn_standards_decay_%         ?

_diffrn_reflns_number             11033

_diffrn_reflns_av_R_equivalents   0.0329

_diffrn_reflns_av_sigmaI/netI     0.0241

_diffrn_reflns_limit_h_min        -7

_diffrn_reflns_limit_h_max        7

_diffrn_reflns_limit_k_min        -29

_diffrn_reflns_limit_k_max        29

_diffrn_reflns_limit_l_min        -9

_diffrn_reflns_limit_l_max        9

_diffrn_reflns_theta_min          1.70

_diffrn_reflns_theta_max          26.00

_reflns_number_total              2167

_reflns_number_gt                 1828

_reflns_threshold_expression      >2sigma(I)

 

_computing_data_collection        'Bruker SMART'

_computing_cell_refinement        'Bruker SMART'

_computing_data_reduction         'Bruker SAINT'

_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 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 > 2sigma(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)+(0.0301P)²+0.8216P] 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        ?

_refine_ls_number_reflns          2167

_refine_ls_number_parameters      203

_refine_ls_number_restraints      0

_refine_ls_R_factor_all           0.0331

_refine_ls_R_factor_gt            0.0244

_refine_ls_wR_factor_ref          0.0628

_refine_ls_wR_factor_gt           0.0585

_refine_ls_goodness_of_fit_ref    1.040

_refine_ls_restrained_S_all       1.040

_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

Mg1 Mg 0.53491(11) 0.64076(3) 0.81817(8) 0.01001(16) Uani 1 1 d . . .

Na1 Na 0.22026(15) 0.54946(3) 0.55133(10) 0.0161(2) Uani 1 1 d . . .

Na2 Na 0.18368(15) 0.44531(4) 0.84448(11) 0.0167(2) Uani 1 1 d . . .

S1 S 0.28778(8) 0.49112(2) 0.20088(6) 0.00948(13) Uani 1 1 d . . .

S2 S 0.00471(8) 0.66770(2) 0.32547(6) 0.01062(13) Uani 1 1 d . . .

O1 O -0.0458(2) 0.61771(6) 0.4224(2) 0.0174(3) Uani 1 1 d . . .

O2 O 0.0538(3) 0.64949(7) 0.15671(19) 0.0184(3) Uani 1 1 d . . .

O3 O -0.1972(3) 0.70548(6) 0.3113(2) 0.0164(3) Uani 1 1 d . . .

O4 O 0.2114(2) 0.69694(6) 0.40663(19) 0.0165(3) Uani 1 1 d . . .

O5 O 0.1067(3) 0.49564(6) 0.31743(19) 0.0156(3) Uani 1 1 d . . .

O6 O 0.2264(3) 0.52699(6) 0.05615(19) 0.0172(3) Uani 1 1 d . . .

O7 O 0.2935(2) 0.43250(6) 0.13856(18) 0.0132(3) Uani 1 1 d . . .

O8 O 0.5153(2) 0.50669(6) 0.28599(19) 0.0155(3) Uani 1 1 d . . .

O1W O 0.2162(3) 0.60186(7) 0.8060(2) 0.0128(3) Uani 1 1 d . . .

H1A H 0.107(5) 0.6216(12) 0.802(3) 0.028(8) Uiso 1 1 d . . .

H1B H 0.207(5) 0.5819(13) 0.872(4) 0.033(9) Uiso 1 1 d . . .

O2W O 0.5383(3) 0.62445(7) 0.56158(19) 0.0146(3) Uani 1 1 d . . .

H2A H 0.471(6) 0.6480(14) 0.503(4) 0.042(10) Uiso 1 1 d . . .

H2B H 0.669(5) 0.6220(12) 0.524(4) 0.033(8) Uiso 1 1 d . . .

O3W O 0.8470(3) 0.68251(7) 0.8560(2) 0.0140(3) Uani 1 1 d . . .

H3A H 0.909(5) 0.6802(11) 0.944(4) 0.016(7) Uiso 1 1 d . . .

H3B H 0.839(5) 0.7183(14) 0.844(4) 0.042(9) Uiso 1 1 d . . .

O4W O 0.5039(3) 0.65136(8) 1.0720(2) 0.0208(4) Uani 1 1 d . . .

H4A H 0.574(5) 0.6747(12) 1.138(4) 0.031(8) Uiso 1 1 d . . .

H4B H 0.374(5) 0.6504(12) 1.106(4) 0.031(8) Uiso 1 1 d . . .

O5W O 0.3687(3) 0.71327(7) 0.7400(2) 0.0171(3) Uani 1 1 d . . .

H5A H 0.324(5) 0.7388(12) 0.792(4) 0.024(8) Uiso 1 1 d . . .

H5B H 0.301(6) 0.7152(15) 0.651(5) 0.059(12) Uiso 1 1 d . . .

 


 

_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

Mg1 O7 2.0285(16) 3_666 ?

Mg1 O5W 2.0537(17) . ?

Mg1 O1W 2.0552(17) . ?

Mg1 O3W 2.0567(17) . ?

Mg1 O4W 2.0828(18) . ?

Mg1 O2W 2.1030(17) . ?

Mg1 Na1 3.4567(11) . ?

Mg1 Na2 3.6633(11) 3_667 ?

Na1 O5 2.3237(17) . ?

Na1 O8 2.3393(17) 3_666 ?

Na1 O1W 2.4046(18) . ?

Na1 O1 2.4088(17) . ?

Na1 O5 2.4934(17) 3_566 ?

Na1 O2W 2.5631(18) . ?

Na1 S1 3.2036(10) . ?

Na1 Na2 3.4532(12) . ?

Na1 Na1 3.5154(17) 3_566 ?

Na1 Na2 3.7663(12) 3_566 ?

Na1 Na1 4.1496(17) 3_666 ?

Na2 O8 2.4051(17) 3_666 ?

Na2 O7 2.4105(17) 1_556 ?

Na2 O5 2.4681(18) 3_566 ?

Na2 O6 2.5902(18) 1_556 ?

Na2 O2 2.6517(18) 3_566 ?

Na2 O6 2.6522(18) 3_566 ?

Na2 O1 2.6832(18) 3_566 ?

Na2 O4W 2.972(2) 3_667 ?

Na2 S1 3.0760(11) 1_556 ?

Na2 S1 3.1082(10) 3_566 ?

Na2 S2 3.1775(10) 3_566 ?

S1 O6 1.4634(15) . ?

S1 O8 1.4699(15) . ?

S1 O5 1.4721(15) . ?

S1 O7 1.4922(15) . ?

S1 Na2 3.0760(10) 1_554 ?

S1 Na2 3.1082(10) 3_566 ?

S2 O3 1.4708(15) . ?

S2 O1 1.4731(15) . ?

S2 O2 1.4789(16) . ?

S2 O4 1.4806(15) . ?

S2 Na2 3.1775(10) 3_566 ?

O1 Na2 2.6832(18) 3_566 ?

O2 Na2 2.6517(18) 3_566 ?

O5 Na2 2.4681(17) 3_566 ?

O5 Na1 2.4934(17) 3_566 ?

O6 Na2 2.5902(18) 1_554 ?

O6 Na2 2.6522(18) 3_566 ?

O7 Mg1 2.0285(16) 3_666 ?

O7 Na2 2.4105(17) 1_554 ?

O8 Na1 2.3393(17) 3_666 ?

O8 Na2 2.4051(17) 3_666 ?

O1W H1A 0.79(3) . ?

O1W H1B 0.72(3) . ?

O2W H2A 0.81(3) . ?

O2W H2B 0.84(3) . ?

O3W H3A 0.77(3) . ?

O3W H3B 0.86(3) . ?

O4W Na2 2.972(2) 3_667 ?

O4W H4A 0.85(3) . ?

O4W H4B 0.82(3) . ?

O5W H5A 0.80(3) . ?

O5W H5B 0.79(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

O7 Mg1 O5W 171.99(8) 3_666 . ?

O7 Mg1 O1W 92.06(7) 3_666 . ?

O5W Mg1 O1W 88.80(7) . . ?

O7 Mg1 O3W 89.37(7) 3_666 . ?

O5W Mg1 O3W 90.62(7) . . ?

O1W Mg1 O3W 173.76(7) . . ?

O7 Mg1 O4W 91.31(7) 3_666 . ?

O5W Mg1 O4W 96.69(8) . . ?

O1W Mg1 O4W 86.72(7) . . ?

O3W Mg1 O4W 87.18(7) . . ?

O7 Mg1 O2W 87.60(7) 3_666 . ?

O5W Mg1 O2W 84.48(8) . . ?

O1W Mg1 O2W 87.72(7) . . ?

O3W Mg1 O2W 98.41(7) . . ?

O4W Mg1 O2W 174.29(8) . . ?

O7 Mg1 Na1 77.21(5) 3_666 . ?

O5W Mg1 Na1 98.17(6) . . ?

O1W Mg1 Na1 43.00(5) . . ?

O3W Mg1 Na1 143.16(6) . . ?

O4W Mg1 Na1 126.69(6) . . ?

O2W Mg1 Na1 47.61(5) . . ?

O7 Mg1 Na2 37.92(5) 3_666 3_667 ?

O5W Mg1 Na2 149.80(6) . 3_667 ?

O1W Mg1 Na2 96.43(6) . 3_667 ?

O3W Mg1 Na2 81.00(6) . 3_667 ?

O4W Mg1 Na2 54.20(5) . 3_667 ?

O2W Mg1 Na2 125.33(6) . 3_667 ?

Na1 Mg1 Na2 105.91(3) . 3_667 ?

O5 Na1 O8 104.66(6) . 3_666 ?

O5 Na1 O1W 162.73(7) . . ?

O8 Na1 O1W 83.20(6) 3_666 . ?

O5 Na1 O1 84.75(6) . . ?

O8 Na1 O1 170.54(7) 3_666 . ?

O1W Na1 O1 87.46(6) . . ?

O5 Na1 O5 86.33(6) . 3_566 ?

O8 Na1 O5 89.63(6) 3_666 3_566 ?

O1W Na1 O5 78.26(6) . 3_566 ?

O1 Na1 O5 89.97(6) . 3_566 ?

O5 Na1 O2W 124.11(6) . . ?

O8 Na1 O2W 87.59(6) 3_666 . ?

O1W Na1 O2W 70.82(6) . . ?

O1 Na1 O2W 87.90(6) . . ?

O5 Na1 O2W 149.07(6) 3_566 . ?

O5 Na1 S1 24.98(4) . . ?

O8 Na1 S1 96.58(5) 3_666 . ?

O1W Na1 S1 171.64(5) . . ?

O1 Na1 S1 92.44(5) . . ?

O5 Na1 S1 110.09(4) 3_566 . ?

O2W Na1 S1 100.82(4) . . ?

O5 Na1 Na2 96.99(5) . . ?

O8 Na1 Na2 44.05(4) 3_666 . ?

O1W Na1 Na2 77.81(5) . . ?

O1 Na1 Na2 134.97(5) . . ?

O5 Na1 Na2 45.59(4) 3_566 . ?

O2W Na1 Na2 125.03(5) . . ?

S1 Na1 Na2 107.84(3) . . ?

O5 Na1 Mg1 160.95(5) . . ?

O8 Na1 Mg1 74.92(4) 3_666 . ?

O1W Na1 Mg1 35.66(4) . . ?

O1 Na1 Mg1 96.55(5) . . ?

O5 Na1 Mg1 112.64(5) 3_566 . ?

O2W Na1 Mg1 37.30(4) . . ?

S1 Na1 Mg1 136.24(3) . . ?

Na2 Na1 Mg1 95.46(3) . . ?

O5 Na1 Na1 45.06(4) . 3_566 ?

O8 Na1 Na1 99.36(5) 3_666 3_566 ?

O1W Na1 Na1 119.14(6) . 3_566 ?

O1 Na1 Na1 86.51(5) . 3_566 ?

O5 Na1 Na1 41.27(4) 3_566 3_566 ?

O2W Na1 Na1 168.29(6) . 3_566 ?

S1 Na1 Na1 69.18(3) . 3_566 ?

Na2 Na1 Na1 65.42(3) . 3_566 ?

Mg1 Na1 Na1 153.87(4) . 3_566 ?

O5 Na1 Na2 39.57(4) . 3_566 ?

O8 Na1 Na2 144.18(5) 3_666 3_566 ?

O1W Na1 Na2 130.40(5) . 3_566 ?

O1 Na1 Na2 45.19(4) . 3_566 ?

O5 Na1 Na2 86.56(4) 3_566 3_566 ?

O2W Na1 Na2 112.81(5) . 3_566 ?

S1 Na1 Na2 52.21(2) . 3_566 ?

Na2 Na1 Na2 121.92(3) . 3_566 ?

Mg1 Na1 Na2 138.66(3) . 3_566 ?

Na1 Na1 Na2 56.49(3) 3_566 3_566 ?

O5 Na1 Na1 71.75(5) . 3_666 ?

O8 Na1 Na1 45.94(4) 3_666 3_666 ?

O1W Na1 Na1 122.55(6) . 3_666 ?

O1 Na1 Na1 141.05(6) . 3_666 ?

O5 Na1 Na1 118.09(5) 3_566 3_666 ?

O2W Na1 Na1 80.71(5) . 3_666 ?

S1 Na1 Na1 54.13(2) . 3_666 ?

Na2 Na1 Na1 79.77(3) . 3_666 ?

Mg1 Na1 Na1 96.44(3) . 3_666 ?

Na1 Na1 Na1 97.29(4) 3_566 3_666 ?

Na2 Na1 Na1 106.34(3) 3_566 3_666 ?

O8 Na2 O7 110.84(6) 3_666 1_556 ?

O8 Na2 O5 88.73(6) 3_666 3_566 ?

O7 Na2 O5 133.90(6) 1_556 3_566 ?

O8 Na2 O6 84.16(6) 3_666 1_556 ?

O7 Na2 O6 56.69(5) 1_556 1_556 ?

O5 Na2 O6 86.10(5) 3_566 1_556 ?

O8 Na2 O2 143.32(6) 3_666 3_566 ?

O7 Na2 O2 88.99(5) 1_556 3_566 ?

O5 Na2 O2 99.44(6) 3_566 3_566 ?

O6 Na2 O2 131.77(6) 1_556 3_566 ?

O8 Na2 O6 135.53(6) 3_666 3_566 ?

O7 Na2 O6 83.98(5) 1_556 3_566 ?

O5 Na2 O6 55.63(5) 3_566 3_566 ?

O6 Na2 O6 69.21(6) 1_556 3_566 ?

O2 Na2 O6 74.92(5) 3_566 3_566 ?

O8 Na2 O1 95.23(6) 3_666 3_566 ?

O7 Na2 O1 138.12(6) 1_556 3_566 ?

O5 Na2 O1 76.40(5) 3_566 3_566 ?

O6 Na2 O1 162.50(6) 1_556 3_566 ?

O2 Na2 O1 53.23(5) 3_566 3_566 ?

O6 Na2 O1 100.17(5) 3_566 3_566 ?

O8 Na2 O4W 91.35(6) 3_666 3_667 ?

O7 Na2 O4W 65.26(5) 1_556 3_667 ?

O5 Na2 O4W 158.85(6) 3_566 3_667 ?

O6 Na2 O4W 114.95(6) 1_556 3_667 ?

O2 Na2 O4W 68.64(5) 3_566 3_667 ?

O6 Na2 O4W 131.75(6) 3_566 3_667 ?

O1 Na2 O4W 82.54(5) 3_566 3_667 ?

O8 Na2 S1 98.69(5) 3_666 1_556 ?

O7 Na2 S1 28.39(4) 1_556 1_556 ?

O5 Na2 S1 110.53(5) 3_566 1_556 ?

O6 Na2 S1 28.31(3) 1_556 1_556 ?

O2 Na2 S1 111.35(4) 3_566 1_556 ?

O6 Na2 S1 74.39(4) 3_566 1_556 ?

O1 Na2 S1 164.52(5) 3_566 1_556 ?

O4W Na2 S1 90.37(4) 3_667 1_556 ?

O8 Na2 S1 112.00(5) 3_666 3_566 ?

O7 Na2 S1 108.87(5) 1_556 3_566 ?

O5 Na2 S1 27.69(4) 3_566 3_566 ?

O6 Na2 S1 74.64(4) 1_556 3_566 ?

O2 Na2 S1 88.45(4) 3_566 3_566 ?

O6 Na2 S1 28.03(3) 3_566 3_566 ?

O1 Na2 S1 89.52(4) 3_566 3_566 ?

O4W Na2 S1 155.98(5) 3_667 3_566 ?

S1 Na2 S1 91.51(3) 1_556 3_566 ?

O8 Na2 S2 116.81(5) 3_666 3_566 ?

O7 Na2 S2 111.19(5) 1_556 3_566 ?

O5 Na2 S2 94.21(4) 3_566 3_566 ?

O6 Na2 S2 159.03(5) 1_556 3_566 ?

O2 Na2 S2 27.55(4) 3_566 3_566 ?

O6 Na2 S2 93.68(4) 3_566 3_566 ?

O1 Na2 S2 27.49(3) 3_566 3_566 ?

O4W Na2 S2 66.98(4) 3_667 3_566 ?

S1 Na2 S2 137.20(3) 1_556 3_566 ?

S1 Na2 S2 96.13(3) 3_566 3_566 ?

O8 Na2 Na1 42.55(4) 3_666 . ?

O7 Na2 Na1 137.31(5) 1_556 . ?

O5 Na2 Na1 46.20(4) 3_566 . ?

O6 Na2 Na1 83.99(4) 1_556 . ?

O2 Na2 Na1 132.93(5) 3_566 . ?

O6 Na2 Na1 98.00(4) 3_566 . ?

O1 Na2 Na1 83.82(4) 3_566 . ?

O4W Na2 Na1 129.96(4) 3_667 . ?

S1 Na2 Na1 111.10(3) 1_556 . ?

S1 Na2 Na1 71.05(2) 3_566 . ?

S2 Na2 Na1 111.22(3) 3_566 . ?

O6 S1 O8 111.09(9) . . ?

O6 S1 O5 109.33(9) . . ?

O8 S1 O5 109.91(9) . . ?

O6 S1 O7 107.24(9) . . ?

O8 S1 O7 110.38(9) . . ?

O5 S1 O7 108.83(9) . . ?

O6 S1 Na2 57.07(6) . 1_554 ?

O8 S1 Na2 127.72(7) . 1_554 ?

O5 S1 Na2 122.16(7) . 1_554 ?

O7 S1 Na2 50.19(6) . 1_554 ?

O6 S1 Na2 58.39(7) . 3_566 ?

O8 S1 Na2 131.55(7) . 3_566 ?

O5 S1 Na2 51.18(6) . 3_566 ?

O7 S1 Na2 117.92(6) . 3_566 ?

Na2 S1 Na2 88.49(3) 1_554 3_566 ?

O6 S1 Na1 113.82(7) . . ?

O8 S1 Na1 69.93(6) . . ?

O5 S1 Na1 41.81(6) . . ?

O7 S1 Na1 135.61(6) . . ?

Na2 S1 Na1 161.24(3) 1_554 . ?

Na2 S1 Na1 73.25(2) 3_566 . ?

O3 S2 O1 110.25(9) . . ?

O3 S2 O2 109.24(9) . . ?

O1 S2 O2 108.13(9) . . ?

O3 S2 O4 110.01(9) . . ?

O1 S2 O4 110.02(9) . . ?

O2 S2 O4 109.15(9) . . ?

O3 S2 Na2 104.75(6) . 3_566 ?

O1 S2 Na2 57.23(7) . 3_566 ?

O2 S2 Na2 56.02(7) . 3_566 ?

O4 S2 Na2 145.21(7) . 3_566 ?

S2 O1 Na1 129.02(9) . . ?

S2 O1 Na2 95.27(8) . 3_566 ?

Na1 O1 Na2 95.25(6) . 3_566 ?

S2 O2 Na2 96.43(8) . 3_566 ?

S1 O5 Na1 113.21(8) . . ?

S1 O5 Na2 101.13(8) . 3_566 ?

Na1 O5 Na2 103.58(6) . 3_566 ?

S1 O5 Na1 148.06(9) . 3_566 ?

Na1 O5 Na1 93.67(6) . 3_566 ?

Na2 O5 Na1 88.21(6) 3_566 3_566 ?

S1 O6 Na2 94.62(7) . 1_554 ?

S1 O6 Na2 93.58(8) . 3_566 ?

Na2 O6 Na2 110.79(6) 1_554 3_566 ?

S1 O7 Mg1 141.45(10) . 3_666 ?

S1 O7 Na2 101.42(8) . 1_554 ?

Mg1 O7 Na2 110.94(7) 3_666 1_554 ?

S1 O8 Na1 128.40(9) . 3_666 ?

S1 O8 Na2 124.59(9) . 3_666 ?

Na1 O8 Na2 93.40(6) 3_666 3_666 ?

Mg1 O1W Na1 101.34(7) . . ?

Mg1 O1W H1A 116(2) . . ?

Na1 O1W H1A 111(2) . . ?

Mg1 O1W H1B 113(3) . . ?

Na1 O1W H1B 107(3) . . ?

H1A O1W H1B 108(3) . . ?

Mg1 O2W Na1 95.09(6) . . ?

Mg1 O2W H2A 113(2) . . ?

Na1 O2W H2A 100(2) . . ?

Mg1 O2W H2B 117(2) . . ?

Na1 O2W H2B 127(2) . . ?

H2A O2W H2B 104(3) . . ?

Mg1 O3W H3A 115(2) . . ?

Mg1 O3W H3B 115(2) . . ?

H3A O3W H3B 101(3) . . ?

Mg1 O4W Na2 91.16(6) . 3_667 ?

Mg1 O4W H4A 128(2) . . ?

Na2 O4W H4A 97.6(19) 3_667 . ?

Mg1 O4W H4B 119(2) . . ?

Na2 O4W H4B 117(2) 3_667 . ?

H4A O4W H4B 102(3) . . ?

Mg1 O5W H5A 131(2) . . ?

Mg1 O5W H5B 120(3) . . ?

H5A O5W H5B 106(3) . . ?

 

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

O1W H1A O3W  0.79(3) 2.16(3) 2.931(2) 165(3) 1_455

O1W H1B O6  0.72(3) 1.98(3) 2.692(2) 173(3) 1_556

O2W H2A O4  0.81(3) 2.00(3) 2.771(2) 159(3) .

O2W H2B O1  0.84(3) 1.91(3) 2.747(2) 176(3) 1_655

O3W H3A O2  0.77(3) 1.97(3) 2.713(2) 162(3) 1_656

O3W H3B O3  0.86(3) 1.85(3) 2.716(2) 176(3) 4_676

O4W H4A O3  0.85(3) 1.97(3) 2.781(2) 160(3) 1_656

O4W H4B O2  0.82(3) 1.93(3) 2.746(2) 173(3) 1_556

O5W H5B O4  0.79(4) 2.03(4) 2.777(2) 159(4) .

 

_diffrn_measured_fraction_theta_max    0.999

_diffrn_reflns_theta_full              26.00

_diffrn_measured_fraction_theta_full   0.999

_refine_diff_density_max    0.322

_refine_diff_density_min   -0.372

_refine_diff_density_rms    0.063

