 
data_FW
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C6 H18 Na2 O7 P2' 
_chemical_formula_weight          310.12

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0181   0.0091
 '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'
 'Na'  'Na'   0.1353   0.1239
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0492   0.0322
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.2955   0.4335
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       triclinic
_space_group_IT_number            2
_space_group_name_H-M_alt         'P -1'
_space_group_name_Hall            '-P 1'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    5.7503(9)
_cell_length_b                    9.1982(14)
_cell_length_c                    14.191(2)
_cell_angle_alpha                 102.930(9)
_cell_angle_beta                  90.389(10)
_cell_angle_gamma                 105.393(8)
_cell_volume                      703.6(2)
_cell_formula_units_Z             2
_cell_measurement_temperature     173(2)
_cell_measurement_reflns_used     2981
_cell_measurement_theta_min       5.130
_cell_measurement_theta_max       77.873
 
_exptl_crystal_description        block
_exptl_crystal_colour             colorless
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.464          
_exptl_crystal_F_000              324
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.100
_exptl_crystal_size_mid           0.050
_exptl_crystal_size_min           0.010
_exptl_absorpt_coefficient_mu     3.616
_shelx_estimated_absorpt_T_min    0.714
_shelx_estimated_absorpt_T_max    0.965
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.4535
_exptl_absorpt_correction_T_max   0.5879
_exptl_absorpt_process_details    'SADABS-2016/2 (Sheldrick, 2015)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       173(2)
_diffrn_radiation_wavelength      1.54178
_diffrn_radiation_type            CuK\a
_diffrn_source                    'Microfocus TXS Rotating Anode'
_diffrn_measurement_device_type   'Bruker D8 Venture Diffractometer' 
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             14941
_diffrn_reflns_av_unetI/netI      0.0557
_diffrn_reflns_av_R_equivalents   0.0701
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        7
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          5.130
_diffrn_reflns_theta_max          77.863
_diffrn_reflns_theta_full         67.679
_diffrn_measured_fraction_theta_max   0.980
_diffrn_measured_fraction_theta_full  0.989
_diffrn_reflns_Laue_measured_fraction_max    0.980
_diffrn_reflns_Laue_measured_fraction_full   0.989
_diffrn_reflns_point_group_measured_fraction_max   0.980
_diffrn_reflns_point_group_measured_fraction_full  0.989
_reflns_number_total              2948
_reflns_number_gt                 2497
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0516P)²+0.3715P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          2948
_refine_ls_number_parameters      207
_refine_ls_number_restraints      2
_refine_ls_R_factor_all           0.0513
_refine_ls_R_factor_gt            0.0439
_refine_ls_wR_factor_ref          0.1214
_refine_ls_wR_factor_gt           0.1164
_refine_ls_goodness_of_fit_ref    1.109
_refine_ls_restrained_S_all       1.110
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
P1 P 0.89210(11) 0.96887(7) 0.70868(5) 0.03291(19) Uani 1 1 d . . . . .
P2 P 0.73409(10) 0.63119(6) 0.66990(4) 0.02805(17) Uani 1 1 d . . . . .
Na1 Na 1.31637(17) 0.80703(11) 0.61635(8) 0.0358(3) Uani 1 1 d . . . . .
Na2 Na 0.14312(17) 0.41526(10) 0.56190(8) 0.0328(2) Uani 1 1 d . . . . .
O1 O 0.8115(4) 0.8050(2) 0.73972(13) 0.0377(4) Uani 1 1 d . . . . .
O1W O 0.2777(3) 0.1980(2) 0.56736(18) 0.0378(4) Uani 1 1 d . . . . .
H1WA H 0.228(7) 0.140(5) 0.603(3) 0.057 Uiso 1 1 d . U . . .
H1WB H 0.258(7) 0.140(5) 0.510(3) 0.057 Uiso 1 1 d . U . . .
O2 O 1.1547(3) 1.0050(2) 0.69173(15) 0.0385(4) Uani 1 1 d . . . . .
O2W O -0.2386(3) 0.2263(2) 0.55421(16) 0.0385(4) Uani 1 1 d . . . . .
H2WA H -0.396(8) 0.226(4) 0.565(3) 0.058 Uiso 1 1 d . U . . .
H2WB H -0.231(7) 0.154(5) 0.574(3) 0.058 Uiso 1 1 d . U . . .
O3 O 0.7242(3) 0.9623(2) 0.62530(15) 0.0392(4) Uani 1 1 d . . . . .
O4 O 0.9358(3) 0.61345(19) 0.60580(14) 0.0326(4) Uani 1 1 d . . . . .
O5 O 0.4913(3) 0.6056(2) 0.62166(15) 0.0387(4) Uani 1 1 d . . . . .
C1A C 0.8325(8) 1.0969(4) 0.8150(3) 0.0677(11) Uani 0.307(8) 1 d D . P A 1
H1AA H 0.9774 1.1255 0.8604 0.081 Uiso 0.307(8) 1 calc R U P A 1
H1AB H 0.8269 1.1928 0.7954 0.081 Uiso 0.307(8) 1 calc R U P A 1
C2A C 0.638(2) 1.0609(16) 0.8682(9) 0.073(4) Uani 0.307(8) 1 d D . P A 1
H2AA H 0.6166 0.9543 0.8765 0.087 Uiso 0.307(8) 1 calc R U P A 1
H2AB H 0.4918 1.0603 0.8304 0.087 Uiso 0.307(8) 1 calc R U P A 1
C3A C 0.649(5) 1.170(3) 0.9702(17) 0.119(9) Uani 0.307(8) 1 d . . P A 1
H3AA H 0.7435 1.1403 1.0166 0.178 Uiso 0.307(8) 1 calc R U P A 1
H3AB H 0.4850 1.1618 0.9910 0.178 Uiso 0.307(8) 1 calc R U P A 1
H3AC H 0.7265 1.2776 0.9670 0.178 Uiso 0.307(8) 1 calc R U P A 1
C4A C 0.7181(7) 0.5189(3) 0.7593(2) 0.0518(8) Uani 0.307(8) 1 d . . P A 1
H4AA H 0.6357 0.4106 0.7255 0.062 Uiso 0.307(8) 1 calc R U P A 1
H4AB H 0.8870 0.5211 0.7754 0.062 Uiso 0.307(8) 1 calc R U P A 1
C5A C 0.612(2) 0.5452(14) 0.8491(9) 0.043(3) Uani 0.307(8) 1 d . . P A 1
H5AA H 0.6428 0.6577 0.8779 0.052 Uiso 0.307(8) 1 calc R U P A 1
H5AB H 0.6756 0.4969 0.8955 0.052 Uiso 0.307(8) 1 calc R U P A 1
C6A C 0.332(3) 0.466(2) 0.8217(10) 0.075(5) Uani 0.307(8) 1 d . . P A 1
H6AA H 0.2701 0.5218 0.7807 0.112 Uiso 0.307(8) 1 calc R U P A 1
H6AB H 0.2455 0.4688 0.8810 0.112 Uiso 0.307(8) 1 calc R U P A 1
H6AC H 0.3082 0.3578 0.7865 0.112 Uiso 0.307(8) 1 calc R U P A 1
C1B C 0.8325(8) 1.0969(4) 0.8150(3) 0.0677(11) Uani 0.693(8) 1 d D . P A 2
H1BA H 0.8963 1.2041 0.8068 0.081 Uiso 0.693(8) 1 calc R U P A 2
H1BB H 0.6548 1.0766 0.8162 0.081 Uiso 0.693(8) 1 calc R U P A 2
C2B C 0.9226(15) 1.0936(7) 0.9074(4) 0.076(2) Uani 0.693(8) 1 d D . P A 2
H2BA H 1.1012 1.1195 0.9086 0.091 Uiso 0.693(8) 1 calc R U P A 2
H2BB H 0.8634 0.9865 0.9163 0.091 Uiso 0.693(8) 1 calc R U P A 2
C3B C 0.852(3) 1.2045(11) 0.9932(6) 0.109(3) Uani 0.693(8) 1 d . . P A 2
H3BA H 0.8987 1.3101 0.9831 0.164 Uiso 0.693(8) 1 calc R U P A 2
H3BB H 0.9349 1.2025 1.0533 0.164 Uiso 0.693(8) 1 calc R U P A 2
H3BC H 0.6765 1.1717 0.9981 0.164 Uiso 0.693(8) 1 calc R U P A 2
C4B C 0.7181(7) 0.5189(3) 0.7593(2) 0.0518(8) Uani 0.693(8) 1 d . . P A 2
H4BA H 0.7080 0.4101 0.7270 0.062 Uiso 0.693(8) 1 calc R U P A 2
H4BB H 0.8667 0.5605 0.8035 0.062 Uiso 0.693(8) 1 calc R U P A 2
C5B C 0.487(2) 0.5244(9) 0.8207(6) 0.075(2) Uani 0.693(8) 1 d . . P A 2
H5BA H 0.5090 0.6317 0.8593 0.090 Uiso 0.693(8) 1 calc R U P A 2
H5BB H 0.3424 0.4983 0.7752 0.090 Uiso 0.693(8) 1 calc R U P A 2
C6B C 0.442(2) 0.4210(12) 0.8849(8) 0.124(4) Uani 0.693(8) 1 d . . P A 2
H6BA H 0.4540 0.3186 0.8503 0.186 Uiso 0.693(8) 1 calc R U P A 2
H6BB H 0.2795 0.4117 0.9079 0.186 Uiso 0.693(8) 1 calc R U P A 2
H6BC H 0.5620 0.4620 0.9404 0.186 Uiso 0.693(8) 1 calc R U P A 2
 
 
_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
P1 O2 1.4910(19) . ?
P1 O3 1.503(2) . ?
P1 O1 1.6155(19) . ?
P1 C1B 1.791(3) . ?
P1 C1A 1.791(3) . ?
P1 Na1 3.3142(12) . ?
P1 Na1 3.3683(13) 1_455 ?
P2 O5 1.4880(19) . ?
P2 O4 1.4994(17) . ?
P2 O1 1.6257(18) . ?
P2 C4B 1.795(3) . ?
P2 C4A 1.795(3) . ?
P2 Na2 3.3263(13) 2_666 ?
P2 Na1 3.3987(11) 1_455 ?
Na1 O2 2.316(2) . ?
Na1 O5 2.3453(19) 1_655 ?
Na1 O3 2.386(2) 1_655 ?
Na1 O2W 2.394(2) 2_666 ?
Na1 O4 2.4061(19) . ?
Na1 P1 3.3682(13) 1_655 ?
Na1 Na2 3.3783(14) 1_655 ?
Na1 P2 3.3987(11) 1_655 ?
Na1 Na2 3.5052(16) 2_666 ?
Na2 O5 2.290(2) . ?
Na2 O1W 2.342(2) . ?
Na2 O4 2.362(2) 2_666 ?
Na2 O2W 2.395(2) . ?
Na2 O4 2.4057(18) 1_455 ?
Na2 Na2 3.2823(19) 2_566 ?
Na2 P2 3.3263(13) 2_666 ?
Na2 Na1 3.3782(14) 1_455 ?
Na2 Na1 3.5052(16) 2_666 ?
O1W H1WA 0.81(4) . ?
O1W H1WB 0.85(4) . ?
O2W Na1 2.394(2) 2_666 ?
O2W H2WA 0.92(4) . ?
O2W H2WB 0.79(4) . ?
O3 Na1 2.386(2) 1_455 ?
O4 Na2 2.362(2) 2_666 ?
O4 Na2 2.4057(18) 1_655 ?
O5 Na1 2.3453(19) 1_455 ?
C1A C2A 1.365(10) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.56(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A C5A 1.416(13) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A C6A 1.585(19) . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C1B C2B 1.416(7) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C2B C3B 1.537(9) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4B C5B 1.601(9) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C5B C6B 1.437(11) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
 
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
O2 P1 O3 116.20(12) . . ?
O2 P1 O1 108.91(10) . . ?
O3 P1 O1 108.50(10) . . ?
O2 P1 C1B 111.89(17) . . ?
O3 P1 C1B 109.30(18) . . ?
O1 P1 C1B 100.89(14) . . ?
O2 P1 C1A 111.89(17) . . ?
O3 P1 C1A 109.30(18) . . ?
O1 P1 C1A 100.89(14) . . ?
O2 P1 Na1 37.49(7) . . ?
O3 P1 Na1 107.03(8) . . ?
O1 P1 Na1 78.99(7) . . ?
C1B P1 Na1 141.50(17) . . ?
C1A P1 Na1 141.50(17) . . ?
O2 P1 Na1 148.13(9) . 1_455 ?
O3 P1 Na1 38.59(8) . 1_455 ?
O1 P1 Na1 75.05(8) . 1_455 ?
C1B P1 Na1 97.79(16) . 1_455 ?
C1A P1 Na1 97.79(16) . 1_455 ?
Na1 P1 Na1 118.75(4) . 1_455 ?
O5 P2 O4 117.28(11) . . ?
O5 P2 O1 107.99(10) . . ?
O4 P2 O1 108.22(10) . . ?
O5 P2 C4B 111.20(15) . . ?
O4 P2 C4B 110.73(14) . . ?
O1 P2 C4B 99.89(13) . . ?
O5 P2 C4A 111.20(15) . . ?
O4 P2 C4A 110.73(14) . . ?
O1 P2 C4A 99.89(13) . . ?
O5 P2 Na2 78.51(9) . 2_666 ?
O4 P2 Na2 39.18(8) . 2_666 ?
O1 P2 Na2 118.74(7) . 2_666 ?
C4B P2 Na2 135.54(11) . 2_666 ?
C4A P2 Na2 135.54(11) . 2_666 ?
O5 P2 Na1 35.20(7) . 1_455 ?
O4 P2 Na1 121.58(8) . 1_455 ?
O1 P2 Na1 74.00(7) . 1_455 ?
C4B P2 Na1 126.71(12) . 1_455 ?
C4A P2 Na1 126.71(12) . 1_455 ?
Na2 P2 Na1 86.93(3) 2_666 1_455 ?
O2 Na1 O5 151.31(9) . 1_655 ?
O2 Na1 O3 96.59(7) . 1_655 ?
O5 Na1 O3 84.66(7) 1_655 1_655 ?
O2 Na1 O2W 106.17(8) . 2_666 ?
O5 Na1 O2W 102.16(8) 1_655 2_666 ?
O3 Na1 O2W 96.16(8) 1_655 2_666 ?
O2 Na1 O4 92.55(7) . . ?
O5 Na1 O4 85.36(7) 1_655 . ?
O3 Na1 O4 169.99(7) 1_655 . ?
O2W Na1 O4 85.15(7) 2_666 . ?
O2 Na1 P1 23.06(5) . . ?
O5 Na1 P1 142.91(6) 1_655 . ?
O3 Na1 P1 119.64(6) 1_655 . ?
O2W Na1 P1 102.37(6) 2_666 . ?
O4 Na1 P1 69.50(5) . . ?
O2 Na1 P1 98.13(6) . 1_655 ?
O5 Na1 P1 72.25(5) 1_655 1_655 ?
O3 Na1 P1 23.13(5) 1_655 1_655 ?
O2W Na1 P1 117.37(6) 2_666 1_655 ?
O4 Na1 P1 150.69(6) . 1_655 ?
P1 Na1 P1 118.75(4) . 1_655 ?
O2 Na1 Na2 136.65(6) . 1_655 ?
O5 Na1 Na2 42.58(5) 1_655 1_655 ?
O3 Na1 Na2 124.78(6) 1_655 1_655 ?
O2W Na1 Na2 83.68(6) 2_666 1_655 ?
O4 Na1 Na2 45.40(4) . 1_655 ?
P1 Na1 Na2 114.13(3) . 1_655 ?
P1 Na1 Na2 114.81(3) 1_655 1_655 ?
O2 Na1 P2 138.11(7) . 1_655 ?
O5 Na1 P2 21.45(5) 1_655 1_655 ?
O3 Na1 P2 65.95(5) 1_655 1_655 ?
O2W Na1 P2 113.12(6) 2_666 1_655 ?
O4 Na1 P2 104.39(5) . 1_655 ?
P1 Na1 P2 143.52(4) . 1_655 ?
P1 Na1 P2 51.06(2) 1_655 1_655 ?
Na2 Na1 P2 63.80(3) 1_655 1_655 ?
O2 Na1 Na2 101.92(6) . 2_666 ?
O5 Na1 Na2 95.65(6) 1_655 2_666 ?
O3 Na1 Na2 138.41(7) 1_655 2_666 ?
O2W Na1 Na2 42.97(5) 2_666 2_666 ?
O4 Na1 Na2 42.20(5) . 2_666 ?
P1 Na1 Na2 83.91(3) . 2_666 ?
P1 Na1 Na2 155.49(4) 1_655 2_666 ?
Na2 Na1 Na2 56.92(3) 1_655 2_666 ?
P2 Na1 Na2 116.45(3) 1_655 2_666 ?
O5 Na2 O1W 98.99(7) . . ?
O5 Na2 O4 111.93(8) . 2_666 ?
O1W Na2 O4 102.97(8) . 2_666 ?
O5 Na2 O2W 161.42(9) . . ?
O1W Na2 O2W 80.34(7) . . ?
O4 Na2 O2W 86.11(8) 2_666 . ?
O5 Na2 O4 86.59(7) . 1_455 ?
O1W Na2 O4 159.52(8) . 1_455 ?
O4 Na2 O4 92.99(7) 2_666 1_455 ?
O2W Na2 O4 88.13(7) . 1_455 ?
O5 Na2 Na2 103.02(6) . 2_566 ?
O1W Na2 Na2 148.00(8) . 2_566 ?
O4 Na2 Na2 47.05(5) 2_666 2_566 ?
O2W Na2 Na2 85.82(6) . 2_566 ?
O4 Na2 Na2 45.94(5) 1_455 2_566 ?
O5 Na2 P2 96.14(6) . 2_666 ?
O1W Na2 P2 88.82(7) . 2_666 ?
O4 Na2 P2 23.64(4) 2_666 2_666 ?
O2W Na2 P2 102.39(6) . 2_666 ?
O4 Na2 P2 110.29(6) 1_455 2_666 ?
Na2 Na2 P2 66.10(4) 2_566 2_666 ?
O5 Na2 Na1 43.86(5) . 1_455 ?
O1W Na2 Na1 142.80(6) . 1_455 ?
O4 Na2 Na1 95.43(5) 2_666 1_455 ?
O2W Na2 Na1 133.53(6) . 1_455 ?
O4 Na2 Na1 45.41(5) 1_455 1_455 ?
Na2 Na2 Na1 63.49(3) 2_566 1_455 ?
P2 Na2 Na1 96.11(3) 2_666 1_455 ?
O5 Na2 Na1 154.94(7) . 2_666 ?
O1W Na2 Na1 91.52(6) . 2_666 ?
O4 Na2 Na1 43.17(5) 2_666 2_666 ?
O2W Na2 Na1 42.95(6) . 2_666 ?
O4 Na2 Na1 91.46(5) 1_455 2_666 ?
Na2 Na2 Na1 59.59(3) 2_566 2_666 ?
P2 Na2 Na1 61.19(3) 2_666 2_666 ?
Na1 Na2 Na1 123.08(3) 1_455 2_666 ?
P1 O1 P2 128.27(12) . . ?
Na2 O1W H1WA 124(3) . . ?
Na2 O1W H1WB 108(3) . . ?
H1WA O1W H1WB 106(4) . . ?
P1 O2 Na1 119.45(10) . . ?
Na1 O2W Na2 94.09(8) 2_666 . ?
Na1 O2W H2WA 91(2) 2_666 . ?
Na2 O2W H2WA 137(2) . . ?
Na1 O2W H2WB 118(3) 2_666 . ?
Na2 O2W H2WB 114(3) . . ?
H2WA O2W H2WB 100(4) . . ?
P1 O3 Na1 118.28(11) . 1_455 ?
P2 O4 Na2 117.19(10) . 2_666 ?
P2 O4 Na2 133.40(10) . 1_655 ?
Na2 O4 Na2 87.01(7) 2_666 1_655 ?
P2 O4 Na1 124.41(10) . . ?
Na2 O4 Na1 94.63(7) 2_666 . ?
Na2 O4 Na1 89.19(6) 1_655 . ?
P2 O5 Na2 141.96(11) . . ?
P2 O5 Na1 123.35(10) . 1_455 ?
Na2 O5 Na1 93.56(7) . 1_455 ?
C2A C1A P1 124.4(6) . . ?
C2A C1A H1AA 106.2 . . ?
P1 C1A H1AA 106.2 . . ?
C2A C1A H1AB 106.2 . . ?
P1 C1A H1AB 106.2 . . ?
H1AA C1A H1AB 106.4 . . ?
C1A C2A C3A 116.2(14) . . ?
C1A C2A H2AA 108.2 . . ?
C3A C2A H2AA 108.2 . . ?
C1A C2A H2AB 108.2 . . ?
C3A C2A H2AB 108.2 . . ?
H2AA C2A H2AB 107.4 . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C5A C4A P2 126.0(6) . . ?
C5A C4A H4AA 105.8 . . ?
P2 C4A H4AA 105.8 . . ?
C5A C4A H4AB 105.8 . . ?
P2 C4A H4AB 105.8 . . ?
H4AA C4A H4AB 106.2 . . ?
C4A C5A C6A 103.8(9) . . ?
C4A C5A H5AA 111.0 . . ?
C6A C5A H5AA 111.0 . . ?
C4A C5A H5AB 111.0 . . ?
C6A C5A H5AB 111.0 . . ?
H5AA C5A H5AB 109.0 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2B C1B P1 119.8(4) . . ?
C2B C1B H1BA 107.4 . . ?
P1 C1B H1BA 107.4 . . ?
C2B C1B H1BB 107.4 . . ?
P1 C1B H1BB 107.4 . . ?
H1BA C1B H1BB 106.9 . . ?
C1B C2B C3B 115.0(6) . . ?
C1B C2B H2BA 108.5 . . ?
C3B C2B H2BA 108.5 . . ?
C1B C2B H2BB 108.5 . . ?
C3B C2B H2BB 108.5 . . ?
H2BA C2B H2BB 107.5 . . ?
C2B C3B H3BA 109.5 . . ?
C2B C3B H3BB 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
C2B C3B H3BC 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
C5B C4B P2 110.6(3) . . ?
C5B C4B H4BA 109.5 . . ?
P2 C4B H4BA 109.5 . . ?
C5B C4B H4BB 109.5 . . ?
P2 C4B H4BB 109.5 . . ?
H4BA C4B H4BB 108.1 . . ?
C6B C5B C4B 114.1(8) . . ?
C6B C5B H5BA 108.7 . . ?
C4B C5B H5BA 108.7 . . ?
C6B C5B H5BB 108.7 . . ?
C4B C5B H5BB 108.7 . . ?
H5BA C5B H5BB 107.6 . . ?
C5B C6B H6BA 109.5 . . ?
C5B C6B H6BB 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
C5B C6B H6BC 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
 
_refine_diff_density_max    0.295
_refine_diff_density_min   -0.397
_refine_diff_density_rms    0.073



