#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7211878
loop_
_publ_author_name
'Martin, Lee'
'Day, Peter'
'Nakatsuji, Shin'ichi'
'Yamada, Jun'ichi'
'Akutsu, Hiroki'
'Horton, Peter'
_publ_section_title
;
 A molecular charge transfer salt of BEDT-TTF containing a single
 enantiomer of tris(oxalato)chromate(III) crystallised from a chiral
 solvent
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1369
_journal_paper_doi               10.1039/b916136h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C138 H120 Cr8 Na18 O120 S72'
_chemical_formula_weight         6836.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.431(2)
_cell_angle_beta                 94.915(2)
_cell_angle_gamma                92.928(2)
_cell_formula_units_Z            1
_cell_length_a                   12.6078(6)
_cell_length_b                   17.3931(8)
_cell_length_c                   26.3525(13)
_cell_measurement_reflns_used    211574
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     5747.5(5)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_av_sigmaI/netI    0.1485
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            109081
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             3450
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1606
_refine_ls_number_reflns         26239
_refine_ls_number_restraints     1144
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.0827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0830P)²+14.2506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2192
_reflns_number_gt                12563
_reflns_number_total             26239
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916136h.txt
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211878
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.96402(9) 0.18274(7) 0.36453(4) 0.0141(3) Uani 1 1 d U
Cr2 Cr 0.47787(9) 0.08036(7) 0.36107(4) 0.0130(3) Uani 1 1 d U
Cr3 Cr 0.97756(9) 0.57694(7) 0.35999(4) 0.0135(3) Uani 1 1 d U
Cr4 Cr 0.46290(9) 0.68408(7) 0.35880(4) 0.0129(3) Uani 1 1 d U
Na1 Na 0.8294(2) -0.11901(16) 0.35563(11) 0.0174(6) Uani 1 1 d U
Na2 Na 0.1129(2) 0.88094(16) 0.35925(11) 0.0171(6) Uani 1 1 d U
Na3 Na 1.3244(2) 0.37983(16) 0.35455(11) 0.0184(7) Uani 1 1 d U
Na4 Na 0.6139(2) 0.38376(16) 0.36144(11) 0.0180(6) Uani 1 1 d U
C1 C 0.1982(6) 0.5660(4) 0.2293(3) 0.0196(16) Uani 1 1 d U
H1A H 0.1204 0.5536 0.2277 0.023 Uiso 1 1 calc R
H1B H 0.2274 0.5612 0.2651 0.023 Uiso 1 1 calc R
C2 C 0.2167(6) 0.6498(4) 0.2139(3) 0.0225(17) Uani 1 1 d U
H2A H 0.2940 0.6610 0.2122 0.027 Uiso 1 1 calc R
H2B H 0.1927 0.6843 0.2406 0.027 Uiso 1 1 calc R
C3 C 0.1742(6) 0.5913(4) 0.1144(3) 0.0186(16) Uani 1 1 d U
C4 C 0.2158(6) 0.5244(4) 0.1287(3) 0.0192(16) Uani 1 1 d U
C5 C 0.1774(6) 0.5125(4) 0.0306(3) 0.0178(15) Uani 1 1 d U
C6 C 0.1641(6) 0.4881(4) -0.0197(3) 0.0196(16) Uani 1 1 d U
C7 C 0.1586(6) 0.4088(4) -0.1038(3) 0.0181(15) Uani 1 1 d U
C8 C 0.1143(6) 0.4760(4) -0.1163(3) 0.0215(16) Uani 1 1 d U
C9 C 0.1373(6) 0.4409(4) -0.2160(3) 0.0237(17) Uani 1 1 d U
H9A H 0.1136 0.4485 -0.2522 0.028 Uiso 1 1 calc R
H9B H 0.2144 0.4558 -0.2110 0.028 Uiso 1 1 calc R
C10 C 0.1215(6) 0.3561(4) -0.2049(3) 0.0226(17) Uani 1 1 d U
H10A H 0.1517 0.3254 -0.2318 0.027 Uiso 1 1 calc R
H10B H 0.0441 0.3423 -0.2065 0.027 Uiso 1 1 calc R
S1 S 0.25768(17) 0.49586(12) 0.19002(8) 0.0235(5) Uani 1 1 d U
S2 S 0.14655(17) 0.67074(11) 0.15255(8) 0.0235(5) Uani 1 1 d U
S3 S 0.13767(18) 0.60252(12) 0.04978(8) 0.0255(5) Uani 1 1 d U
S4 S 0.23638(16) 0.45931(11) 0.07877(7) 0.0220(4) Uani 1 1 d U
S5 S 0.20635(17) 0.39995(12) -0.04003(7) 0.0240(5) Uani 1 1 d U
S6 S 0.10572(18) 0.54378(12) -0.06702(8) 0.0254(5) Uani 1 1 d U
S7 S 0.06694(17) 0.50380(12) -0.17707(8) 0.0256(5) Uani 1 1 d U
S8 S 0.18305(18) 0.33032(12) -0.14308(8) 0.0246(5) Uani 1 1 d U
C11 C 0.4225(6) 0.9001(4) 0.2259(3) 0.0192(16) Uani 1 1 d U
H11A H 0.4050 0.8963 0.2617 0.023 Uiso 1 1 calc R
H11B H 0.4986 0.8890 0.2248 0.023 Uiso 1 1 calc R
C12 C 0.4068(6) 0.9807(4) 0.2089(3) 0.0215(17) Uani 1 1 d U
H12A H 0.4392 1.0174 0.2358 0.026 Uiso 1 1 calc R
H12B H 0.3295 0.9888 0.2044 0.026 Uiso 1 1 calc R
C13 C 0.4091(6) 0.9235(4) 0.1111(3) 0.0190(16) Uani 1 1 d U
C14 C 0.3601(6) 0.8574(4) 0.1251(3) 0.0182(16) Uani 1 1 d U
C15 C 0.3567(6) 0.8483(4) 0.0259(3) 0.0200(16) Uani 1 1 d U
C16 C 0.3456(6) 0.8232(4) -0.0231(3) 0.0203(16) Uani 1 1 d U
C17 C 0.3095(6) 0.7434(4) -0.1079(3) 0.0196(16) Uani 1 1 d U
C18 C 0.3546(6) 0.8112(4) -0.1211(3) 0.0232(17) Uani 1 1 d U
C19 C 0.3029(6) 0.7694(4) -0.2219(3) 0.0208(17) Uani 1 1 d U
H19A H 0.2268 0.7802 -0.2208 0.025 Uiso 1 1 calc R
H19B H 0.3207 0.7745 -0.2576 0.025 Uiso 1 1 calc R
C20 C 0.3187(6) 0.6877(4) -0.2061(3) 0.0196(16) Uani 1 1 d U
H20A H 0.3960 0.6792 -0.2033 0.024 Uiso 1 1 calc R
H20B H 0.2844 0.6522 -0.2334 0.024 Uiso 1 1 calc R
S11 S 0.34049(16) 0.82757(11) 0.18668(7) 0.0214(4) Uani 1 1 d U
S12 S 0.46472(17) 1.00128(11) 0.14965(8) 0.0247(5) Uani 1 1 d U
S13 S 0.41550(16) 0.93712(11) 0.04589(7) 0.0220(4) Uani 1 1 d U
S14 S 0.30826(16) 0.79395(11) 0.07530(7) 0.0212(4) Uani 1 1 d U
S15 S 0.28678(17) 0.73356(11) -0.04392(7) 0.0226(4) Uani 1 1 d U
S16 S 0.38876(16) 0.87988(11) -0.07183(7) 0.0222(4) Uani 1 1 d U
S17 S 0.38321(17) 0.84033(11) -0.18205(7) 0.0233(5) Uani 1 1 d U
S18 S 0.26653(16) 0.66292(11) -0.14695(7) 0.0219(4) Uani 1 1 d U
C21 C 0.0242(6) 0.2333(5) 0.2214(3) 0.0247(18) Uani 1 1 d U
H21A H 0.0033 0.2287 0.2566 0.030 Uiso 1 1 calc R
H21B H 0.1004 0.2218 0.2219 0.030 Uiso 1 1 calc R
C22 C 0.0126(6) 0.3153(5) 0.2058(3) 0.0245(17) Uani 1 1 d U
H22A H 0.0471 0.3501 0.2333 0.029 Uiso 1 1 calc R
H22B H -0.0642 0.3255 0.2020 0.029 Uiso 1 1 calc R
C23 C 0.0259(6) 0.2583(4) 0.1074(3) 0.0180(16) Uani 1 1 d U
C24 C -0.0226(6) 0.1901(4) 0.1212(3) 0.0185(16) Uani 1 1 d U
C25 C -0.0124(6) 0.1783(4) 0.0233(3) 0.0212(16) Uani 1 1 d U
C26 C -0.0255(6) 0.1516(4) -0.0266(3) 0.0211(17) Uani 1 1 d U
C27 C -0.0790(6) 0.0748(4) -0.1096(3) 0.0158(15) Uani 1 1 d U
C28 C -0.0338(5) 0.1432(4) -0.1244(3) 0.0154(15) Uani 1 1 d U
C29 C -0.0853(6) 0.0965(4) -0.2260(3) 0.0203(17) Uani 1 1 d U
H29A H -0.1628 0.1042 -0.2305 0.024 Uiso 1 1 calc R
H29B H -0.0577 0.0989 -0.2600 0.024 Uiso 1 1 calc R
C30 C -0.0689(7) 0.0162(4) -0.2053(3) 0.0228(18) Uani 1 1 d U
H30A H 0.0086 0.0098 -0.1984 0.027 Uiso 1 1 calc R
H30B H -0.0966 -0.0227 -0.2318 0.027 Uiso 1 1 calc R
S21 S -0.05250(17) 0.16230(12) 0.18149(8) 0.0241(5) Uani 1 1 d U
S22 S 0.07066(17) 0.33799(12) 0.14620(8) 0.0248(5) Uani 1 1 d U
S23 S 0.04554(17) 0.26691(12) 0.04327(7) 0.0245(5) Uani 1 1 d U
S24 S -0.05650(17) 0.12189(11) 0.07218(7) 0.0222(4) Uani 1 1 d U
S25 S -0.08110(16) 0.06137(11) -0.04469(7) 0.0218(4) Uani 1 1 d U
S26 S 0.01917(16) 0.20659(11) -0.07536(7) 0.0221(4) Uani 1 1 d U
S27 S -0.02164(16) 0.17470(11) -0.18617(7) 0.0193(4) Uani 1 1 d U
S28 S -0.13209(17) -0.00274(11) -0.14840(7) 0.0239(5) Uani 1 1 d U
C31 C 0.7628(6) 0.8882(5) 0.2181(3) 0.0247(18) Uani 1 1 d U
H31A H 0.7556 0.8806 0.2548 0.030 Uiso 1 1 calc R
H31B H 0.8364 0.8763 0.2113 0.030 Uiso 1 1 calc R
C32 C 0.7458(6) 0.9719(4) 0.2062(3) 0.0240(18) Uani 1 1 d U
H32A H 0.7862 1.0052 0.2330 0.029 Uiso 1 1 calc R
H32B H 0.6692 0.9814 0.2074 0.029 Uiso 1 1 calc R
C33 C 0.7354(6) 0.9212(4) 0.1071(3) 0.0190(16) Uani 1 1 d U
C34 C 0.6878(6) 0.8528(4) 0.1196(3) 0.0193(16) Uani 1 1 d U
C35 C 0.6860(6) 0.8450(4) 0.0222(3) 0.0205(17) Uani 1 1 d U
C36 C 0.6771(6) 0.8204(4) -0.0279(3) 0.0209(16) Uani 1 1 d U
C37 C 0.6460(6) 0.7435(4) -0.1123(3) 0.0193(16) Uani 1 1 d U
C38 C 0.6936(6) 0.8108(4) -0.1257(3) 0.0206(16) Uani 1 1 d U
C39 C 0.6411(6) 0.7750(4) -0.2253(3) 0.0207(17) Uani 1 1 d U
H39A H 0.5660 0.7874 -0.2225 0.025 Uiso 1 1 calc R
H39B H 0.6569 0.7825 -0.2610 0.025 Uiso 1 1 calc R
C40 C 0.6541(6) 0.6893(4) -0.2124(3) 0.0241(17) Uani 1 1 d U
H40A H 0.7306 0.6785 -0.2110 0.029 Uiso 1 1 calc R
H40B H 0.6161 0.6564 -0.2401 0.029 Uiso 1 1 calc R
S31 S 0.67022(17) 0.82176(12) 0.18118(7) 0.0245(5) Uani 1 1 d U
S32 S 0.78631(17) 0.99893(12) 0.14555(8) 0.0257(5) Uani 1 1 d U
S33 S 0.74553(17) 0.93478(12) 0.04196(7) 0.0237(5) Uani 1 1 d U
S34 S 0.63941(17) 0.78902(12) 0.07001(7) 0.0239(5) Uani 1 1 d U
S35 S 0.61810(17) 0.73280(12) -0.04939(8) 0.0250(5) Uani 1 1 d U
S36 S 0.72319(17) 0.87911(11) -0.07496(7) 0.0227(4) Uani 1 1 d U
S37 S 0.72589(16) 0.84043(11) -0.18473(7) 0.0217(4) Uani 1 1 d U
S38 S 0.60345(16) 0.66325(11) -0.15237(7) 0.0228(4) Uani 1 1 d U
C41 C 0.5507(10) 0.6478(5) 0.2062(3) 0.050(3) Uani 1 1 d U
H41A H 0.6270 0.6597 0.2021 0.060 Uiso 1 1 calc R
H41B H 0.5301 0.6826 0.2336 0.060 Uiso 1 1 calc R
C42 C 0.5385(9) 0.5684(5) 0.2228(3) 0.041(2) Uani 1 1 d U
H42A H 0.4620 0.5572 0.2269 0.049 Uiso 1 1 calc R
H42B H 0.5772 0.5659 0.2569 0.049 Uiso 1 1 calc R
C43 C 0.5416(6) 0.5230(4) 0.1229(3) 0.0216(16) Uani 1 1 d U
C44 C 0.5007(6) 0.5913(4) 0.1091(3) 0.0185(15) Uani 1 1 d U
C45 C 0.5043(6) 0.5112(4) 0.0247(3) 0.0195(16) Uani 1 1 d U
S41 S 0.47420(17) 0.66971(12) 0.14737(7) 0.0231(5) Uani 1 1 d U
S42 S 0.58162(17) 0.49401(12) 0.18424(8) 0.0235(5) Uani 1 1 d U
S43 S 0.55925(17) 0.45693(11) 0.07382(7) 0.0218(4) Uani 1 1 d U
S44 S 0.46671(17) 0.60243(12) 0.04419(7) 0.0238(5) Uani 1 1 d U
C101 C 0.9311(6) 0.0314(4) 0.3309(3) 0.0153(15) Uani 1 1 d DU
C102 C 0.9866(6) 0.0290(4) 0.3856(3) 0.0152(15) Uani 1 1 d DU
O101 O 0.9055(4) 0.0994(3) 0.31702(18) 0.0172(11) Uani 1 1 d DU
O102 O 1.0101(4) 0.0954(3) 0.40761(18) 0.0157(10) Uani 1 1 d DU
O103 O 1.0000(4) -0.0337(3) 0.40497(19) 0.0170(11) Uani 1 1 d DU
O104 O 0.9159(4) -0.0286(3) 0.30497(19) 0.0170(11) Uani 1 1 d DU
C111 C 1.1649(6) 0.2394(4) 0.3450(3) 0.0178(16) Uani 1 1 d U
C112 C 1.1382(6) 0.2827(5) 0.3935(3) 0.0166(16) Uani 1 1 d U
O111 O 1.0952(4) 0.1853(3) 0.32953(19) 0.0155(11) Uani 1 1 d U
O112 O 1.0460(4) 0.2631(3) 0.40950(19) 0.0163(11) Uani 1 1 d U
O113 O 1.2032(4) 0.3306(3) 0.41465(19) 0.0182(11) Uani 1 1 d U
O114 O 1.2480(4) 0.2551(3) 0.32600(19) 0.0191(11) Uani 1 1 d U
C121 C 0.7809(6) 0.2512(4) 0.3864(3) 0.0169(15) Uani 1 1 d U
C122 C 0.8191(6) 0.2917(4) 0.3387(3) 0.0155(15) Uani 1 1 d U
O121 O 0.8364(4) 0.1957(3) 0.40152(18) 0.0164(11) Uani 1 1 d U
O122 O 0.9021(4) 0.2626(3) 0.32239(19) 0.0170(11) Uani 1 1 d U
O123 O 0.7717(4) 0.3459(3) 0.3210(2) 0.0204(11) Uani 1 1 d U
O124 O 0.7016(4) 0.2741(3) 0.40598(19) 0.0192(11) Uani 1 1 d U
C131 C 0.6175(6) -0.0262(4) 0.3342(3) 0.0146(15) Uani 1 1 d U
C132 C 0.6743(6) 0.0180(4) 0.3808(3) 0.0155(15) Uani 1 1 d U
O131 O 0.5240(4) -0.0034(3) 0.31987(18) 0.0152(11) Uani 1 1 d U
O132 O 0.6214(4) 0.0725(3) 0.39820(18) 0.0152(11) Uani 1 1 d U
O133 O 0.7612(4) -0.0008(3) 0.39936(19) 0.0176(11) Uani 1 1 d U
O134 O 0.6615(4) -0.0800(3) 0.31431(19) 0.0226(12) Uani 1 1 d U
C141 C 1.1158(6) 0.4680(4) 0.3305(3) 0.0151(15) Uani 1 1 d U
C142 C 1.1721(6) 0.5134(4) 0.3778(3) 0.0129(15) Uani 1 1 d U
O141 O 1.0209(4) 0.4923(3) 0.31775(18) 0.0166(11) Uani 1 1 d U
O142 O 1.1212(4) 0.5687(3) 0.39509(19) 0.0164(11) Uani 1 1 d U
O143 O 1.2613(4) 0.4941(3) 0.39555(19) 0.0188(12) Uani 1 1 d U
O144 O 1.1584(4) 0.4176(3) 0.30930(19) 0.0216(12) Uani 1 1 d U
C151 C 0.2759(6) 0.7495(4) 0.3808(3) 0.0137(14) Uani 1 1 d U
C152 C 0.3100(6) 0.7856(4) 0.3319(3) 0.0150(15) Uani 1 1 d U
O151 O 0.3371(4) 0.6961(3) 0.39739(18) 0.0143(10) Uani 1 1 d U
O152 O 0.3949(4) 0.7599(3) 0.31490(18) 0.0149(11) Uani 1 1 d U
O153 O 0.2591(4) 0.8386(3) 0.31229(19) 0.0234(12) Uani 1 1 d U
O154 O 0.1982(4) 0.7718(3) 0.40108(19) 0.0174(11) Uani 1 1 d U
C161 C 0.6625(6) 0.7415(4) 0.3381(3) 0.0168(16) Uani 1 1 d U
C162 C 0.6380(6) 0.7834(4) 0.3877(3) 0.0117(14) Uani 1 1 d U
O161 O 0.7459(4) 0.7596(3) 0.3188(2) 0.0191(12) Uani 1 1 d U
O162 O 0.7052(4) 0.8294(3) 0.41026(19) 0.0192(12) Uani 1 1 d U
O163 O 0.5461(4) 0.7653(3) 0.40312(18) 0.0128(10) Uani 1 1 d U
O164 O 0.5921(4) 0.6887(3) 0.32215(18) 0.0148(11) Uani 1 1 d U
C171 C 0.9696(6) 0.7345(4) 0.3779(3) 0.0153(15) Uani 1 1 d U
C172 C 1.0076(6) 0.7235(4) 0.3237(3) 0.0161(15) Uani 1 1 d U
O171 O 0.9589(4) 0.8004(3) 0.39417(19) 0.0182(12) Uani 1 1 d U
O172 O 1.0225(4) 0.7792(3) 0.2978(2) 0.0233(13) Uani 1 1 d U
O173 O 1.0227(4) 0.6522(3) 0.31114(19) 0.0167(11) Uani 1 1 d U
O174 O 0.9510(4) 0.6711(3) 0.40078(18) 0.0162(11) Uani 1 1 d U
C181 C 0.2693(5) 0.0199(4) 0.3436(3) 0.0114(14) Uani 1 1 d U
C182 C 0.3160(6) -0.0128(4) 0.3952(3) 0.0152(15) Uani 1 1 d U
O181 O 0.1801(4) 0.0010(3) 0.32585(19) 0.0168(11) Uani 1 1 d U
O182 O 0.2576(4) -0.0551(3) 0.41928(19) 0.0169(11) Uani 1 1 d U
O183 O 0.4132(4) 0.0092(3) 0.40911(18) 0.0150(11) Uani 1 1 d U
O184 O 0.3347(4) 0.0702(3) 0.32525(19) 0.0175(11) Uani 1 1 d U
C191 C 0.4265(6) 0.5302(4) 0.3301(3) 0.0165(15) Uani 1 1 d U
C192 C 0.4855(6) 0.5300(4) 0.3838(3) 0.0157(15) Uani 1 1 d U
O191 O 0.4081(4) 0.4696(3) 0.3050(2) 0.0231(12) Uani 1 1 d U
O192 O 0.5003(4) 0.4693(3) 0.40533(19) 0.0188(11) Uani 1 1 d U
O193 O 0.5140(4) 0.5992(3) 0.40305(18) 0.0158(11) Uani 1 1 d U
O194 O 0.4011(4) 0.5977(3) 0.31499(19) 0.0180(11) Uani 1 1 d U
C201 C 0.4691(6) 0.2382(4) 0.3812(3) 0.0146(15) Uani 1 1 d U
C202 C 0.5147(6) 0.2283(4) 0.3295(3) 0.0173(16) Uani 1 1 d U
O201 O 0.4589(4) 0.3018(3) 0.39884(19) 0.0177(11) Uani 1 1 d U
O202 O 0.5342(4) 0.2857(3) 0.30442(18) 0.0190(11) Uani 1 1 d U
O203 O 0.5270(4) 0.1588(3) 0.31443(18) 0.0168(11) Uani 1 1 d U
O204 O 0.4469(4) 0.1733(3) 0.40294(18) 0.0154(10) Uani 1 1 d U
C211 C 0.7670(6) 0.5213(4) 0.3466(3) 0.0143(15) Uani 1 1 d U
C212 C 0.8138(6) 0.4856(4) 0.3970(3) 0.0129(14) Uani 1 1 d U
O211 O 0.6758(4) 0.5023(3) 0.32965(19) 0.0158(11) Uani 1 1 d U
O212 O 0.7583(4) 0.4460(3) 0.42268(19) 0.0195(11) Uani 1 1 d U
O213 O 0.9139(4) 0.5065(3) 0.40910(18) 0.0138(10) Uani 1 1 d U
O214 O 0.8319(4) 0.5709(3) 0.32824(19) 0.0161(11) Uani 1 1 d U
O311 O 0.6346(4) 0.4997(3) 0.50688(19) 0.0192(12) Uani 1 1 d U
H31C H 0.6773 0.4917 0.5394 0.023 Uiso 1 1 calc R
H31D H 0.6813 0.5072 0.4788 0.023 Uiso 1 1 calc R
O312 O 0.6164(4) 0.3080(3) 0.49792(19) 0.0184(11) Uani 1 1 d U
H31E H 0.6645 0.3161 0.5295 0.022 Uiso 1 1 calc R
H31F H 0.6586 0.3025 0.4682 0.022 Uiso 1 1 calc R
O313 O 0.3624(4) 0.2976(3) 0.49431(19) 0.0162(11) Uani 1 1 d U
H31G H 0.3217 0.3029 0.5246 0.019 Uiso 1 1 calc R
H31H H 0.3130 0.2891 0.4632 0.019 Uiso 1 1 calc R
O314 O 0.6186(4) 0.1147(3) 0.49969(19) 0.0191(11) Uani 1 1 d U
H31I H 0.6713 0.1188 0.5298 0.023 Uiso 1 1 calc R
H31J H 0.6556 0.1180 0.4681 0.023 Uiso 1 1 calc R
O315 O 0.3741(4) 0.0901(3) 0.51220(19) 0.0166(11) Uani 1 1 d U
H31K H 0.3475 0.0876 0.5464 0.020 Uiso 1 1 calc R
H31L H 0.3134 0.0855 0.4857 0.020 Uiso 1 1 calc R
Na11 Na 0.4912(2) 0.40384(17) 0.48742(12) 0.0224(7) Uani 1 1 d U
Na12 Na 0.4881(2) 0.20431(17) 0.50327(12) 0.0209(7) Uani 1 1 d U
Na13 Na 0.5000 0.0000 0.5000 0.0198(10) Uani 1 2 d SU
O321 O 0.8662(4) 0.0011(3) 0.49546(19) 0.0179(12) Uani 1 1 d U
H32C H 0.8212 0.0087 0.4635 0.021 Uiso 1 1 calc R
H32D H 0.8218 -0.0058 0.5244 0.021 Uiso 1 1 calc R
O322 O 0.8832(4) 0.1920(3) 0.50647(19) 0.0193(11) Uani 1 1 d U
H32E H 0.8432 0.1954 0.5371 0.023 Uiso 1 1 calc R
H32F H 0.8332 0.1861 0.4754 0.023 Uiso 1 1 calc R
O323 O 1.1379(4) 0.2012(3) 0.50938(18) 0.0163(11) Uani 1 1 d U
H32G H 1.1862 0.2072 0.5410 0.020 Uiso 1 1 calc R
H32H H 1.1798 0.1980 0.4794 0.020 Uiso 1 1 calc R
O324 O 0.8801(4) 0.3850(3) 0.50322(19) 0.0186(11) Uani 1 1 d U
H32I H 0.8429 0.3836 0.5348 0.022 Uiso 1 1 calc R
H32J H 0.8277 0.3789 0.4730 0.022 Uiso 1 1 calc R
O325 O 1.1264(4) 0.4110(3) 0.49156(18) 0.0161(11) Uani 1 1 d U
H32K H 1.1861 0.4175 0.5185 0.019 Uiso 1 1 calc R
H32L H 1.1544 0.4117 0.4576 0.019 Uiso 1 1 calc R
Na21 Na 1.0087(2) 0.09614(17) 0.51178(12) 0.0221(7) Uani 1 1 d U
Na22 Na 1.0124(2) 0.29631(16) 0.50242(11) 0.0187(7) Uani 1 1 d U
Na23 Na 1.0000 0.5000 0.5000 0.0185(9) Uani 1 2 d SU
O401 O 0.2367(4) 0.1361(3) 0.43003(18) 0.0183(12) Uani 1 1 d D
H41C H 0.1803 0.1261 0.4100 0.027 Uiso 1 1 d D
H41D H 0.2852 0.1497 0.4102 0.027 Uiso 1 1 d D
O402 O 0.7350(4) 0.6376(3) 0.42688(19) 0.0200(12) Uani 1 1 d D
H42C H 0.7764 0.6542 0.4052 0.030 Uiso 1 1 d D
H42D H 0.6794 0.6169 0.4106 0.030 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O122 Cr1 O111 92.9(2) . .
O122 Cr1 O101 93.0(2) . .
O111 Cr1 O101 88.8(2) . .
O122 Cr1 O121 82.6(2) . .
O111 Cr1 O121 172.0(2) . .
O101 Cr1 O121 98.0(2) . .
O122 Cr1 O112 90.4(2) . .
O111 Cr1 O112 82.6(2) . .
O101 Cr1 O112 170.9(2) . .
O121 Cr1 O112 90.8(2) . .
O122 Cr1 O102 173.3(2) . .
O111 Cr1 O102 92.6(2) . .
O101 Cr1 O102 83.2(2) . .
O121 Cr1 O102 92.4(2) . .
O112 Cr1 O102 94.2(2) . .
O131 Cr2 O184 90.8(2) . .
O131 Cr2 O203 92.7(2) . .
O184 Cr2 O203 92.7(2) . .
O131 Cr2 O183 92.9(2) . .
O184 Cr2 O183 82.9(2) . .
O203 Cr2 O183 172.9(2) . .
O131 Cr2 O132 82.9(2) . .
O184 Cr2 O132 170.9(2) . .
O203 Cr2 O132 94.2(2) . .
O183 Cr2 O132 90.8(2) . .
O131 Cr2 O204 173.3(2) . .
O184 Cr2 O204 94.3(2) . .
O203 Cr2 O204 82.8(2) . .
O183 Cr2 O204 92.0(2) . .
O132 Cr2 O204 92.5(2) . .
O214 Cr3 O141 93.4(2) . .
O214 Cr3 O173 91.8(2) . .
O141 Cr3 O173 91.1(2) . .
O214 Cr3 O142 172.2(2) . .
O141 Cr3 O142 83.0(2) . .
O173 Cr3 O142 95.1(2) . .
O214 Cr3 O213 82.2(2) . .
O141 Cr3 O213 93.3(2) . .
O173 Cr3 O213 172.8(2) . .
O142 Cr3 O213 91.1(2) . .
O214 Cr3 O174 91.8(2) . .
O141 Cr3 O174 172.3(2) . .
O173 Cr3 O174 83.0(2) . .
O142 Cr3 O174 92.5(2) . .
O213 Cr3 O174 93.0(2) . .
O152 Cr4 O194 92.4(2) . .
O152 Cr4 O164 92.3(2) . .
O194 Cr4 O164 91.2(2) . .
O152 Cr4 O151 83.1(2) . .
O194 Cr4 O151 96.1(2) . .
O164 Cr4 O151 171.5(2) . .
O152 Cr4 O193 172.6(2) . .
O194 Cr4 O193 82.6(2) . .
O164 Cr4 O193 93.2(2) . .
O151 Cr4 O193 92.0(2) . .
O152 Cr4 O163 93.0(2) . .
O194 Cr4 O163 171.8(2) . .
O164 Cr4 O163 82.3(2) . .
O151 Cr4 O163 90.7(2) . .
O193 Cr4 O163 92.59(19) . .
O104 Na1 O162 159.2(2) . 1_545
O104 Na1 O171 108.9(2) . 1_545
O162 Na1 O171 88.6(2) 1_545 1_545
O104 Na1 O134 87.30(19) . .
O162 Na1 O134 78.39(19) 1_545 .
O171 Na1 O134 159.8(2) 1_545 .
O104 Na1 O161 121.5(2) . 1_545
O162 Na1 O161 70.07(19) 1_545 1_545
O171 Na1 O161 84.10(19) 1_545 1_545
O134 Na1 O161 76.93(19) . 1_545
O104 Na1 O133 84.99(18) . .
O162 Na1 O133 75.69(18) 1_545 .
O171 Na1 O133 124.5(2) 1_545 .
O134 Na1 O133 67.48(18) . .
O161 Na1 O133 134.5(2) 1_545 .
O104 Na1 O103 64.58(17) . .
O162 Na1 O103 114.57(19) 1_545 .
O171 Na1 O103 68.42(17) 1_545 .
O134 Na1 O103 131.2(2) . .
O161 Na1 O103 151.6(2) 1_545 .
O133 Na1 O103 70.86(16) . .
O181 Na2 O153 78.06(19) 1_565 .
O181 Na2 O154 133.9(2) 1_565 .
O153 Na2 O154 69.20(18) . .
O181 Na2 O103 83.34(19) 1_565 1_465
O153 Na2 O103 160.3(2) . 1_465
O154 Na2 O103 121.7(2) . 1_465
O181 Na2 O182 68.81(17) 1_565 1_565
O153 Na2 O182 84.78(19) . 1_565
O154 Na2 O182 76.56(18) . 1_565
O103 Na2 O182 82.43(18) 1_465 1_565
O181 Na2 O172 118.8(2) 1_565 1_455
O153 Na2 O172 77.1(2) . 1_455
O154 Na2 O172 84.84(19) . 1_455
O103 Na2 O172 118.3(2) 1_465 1_455
O182 Na2 O172 157.7(2) 1_565 1_455
O181 Na2 O171 149.5(2) 1_565 1_455
O153 Na2 O171 129.4(2) . 1_455
O154 Na2 O171 74.95(18) . 1_455
O103 Na2 O171 70.22(18) 1_465 1_455
O182 Na2 O171 120.20(19) 1_565 1_455
O172 Na2 O171 65.11(18) 1_455 1_455
O191 Na3 O114 126.2(2) 1_655 .
O191 Na3 O113 157.9(2) 1_655 .
O114 Na3 O113 69.71(18) . .
O191 Na3 O143 83.5(2) 1_655 .
O114 Na3 O143 135.9(2) . .
O113 Na3 O143 74.96(18) . .
O191 Na3 O144 85.5(2) 1_655 .
O114 Na3 O144 80.15(19) . .
O113 Na3 O144 82.42(19) . .
O143 Na3 O144 69.66(18) . .
O191 Na3 O201 109.6(2) 1_655 1_655
O114 Na3 O201 82.27(19) . 1_655
O113 Na3 O201 86.26(19) . 1_655
O143 Na3 O201 121.2(2) . 1_655
O144 Na3 O201 161.5(2) . 1_655
O191 Na3 O192 64.32(18) 1_655 1_655
O114 Na3 O192 148.3(2) . 1_655
O113 Na3 O192 111.43(19) . 1_655
O143 Na3 O192 69.96(17) . 1_655
O144 Na3 O192 131.52(19) . 1_655
O201 Na3 O192 66.42(17) 1_655 1_655
O211 Na4 O202 120.0(2) . .
O211 Na4 O123 78.45(19) . .
O202 Na4 O123 80.5(2) . .
O211 Na4 O192 81.45(19) . .
O202 Na4 O192 119.5(2) . .
O123 Na4 O192 157.1(2) . .
O211 Na4 O212 70.02(18) . .
O202 Na4 O212 155.3(2) . .
O123 Na4 O212 79.78(19) . .
O192 Na4 O212 83.14(19) . .
O211 Na4 O124 134.7(2) . .
O202 Na4 O124 84.23(19) . .
O123 Na4 O124 68.02(18) . .
O192 Na4 O124 121.6(2) . .
O212 Na4 O124 74.68(18) . .
O211 Na4 O201 148.5(2) . .
O202 Na4 O201 66.46(18) . .
O123 Na4 O201 131.7(2) . .
O192 Na4 O201 70.26(18) . .
O212 Na4 O201 118.19(19) . .
O124 Na4 O201 74.30(18) . .
C2 C1 S1 114.6(5) . .
C2 C1 H1A 108.6 . .
S1 C1 H1A 108.6 . .
C2 C1 H1B 108.6 . .
S1 C1 H1B 108.6 . .
H1A C1 H1B 107.6 . .
C1 C2 S2 113.2(5) . .
C1 C2 H2A 108.9 . .
S2 C2 H2A 108.9 . .
C1 C2 H2B 108.9 . .
S2 C2 H2B 108.9 . .
H2A C2 H2B 107.8 . .
C4 C3 S3 118.0(6) . .
C4 C3 S2 128.9(6) . .
S3 C3 S2 113.1(4) . .
C3 C4 S1 128.6(6) . .
C3 C4 S4 115.6(6) . .
S1 C4 S4 115.7(4) . .
C6 C5 S4 123.8(6) . .
C6 C5 S3 121.1(6) . .
S4 C5 S3 115.1(4) . .
C5 C6 S6 122.3(6) . .
C5 C6 S5 122.0(6) . .
S6 C6 S5 115.7(4) . .
C8 C7 S8 129.4(6) . .
C8 C7 S5 116.7(6) . .
S8 C7 S5 113.8(4) . .
C7 C8 S6 117.1(6) . .
C7 C8 S7 127.2(6) . .
S6 C8 S7 115.6(4) . .
C10 C9 S7 114.3(5) . .
C10 C9 H9A 108.7 . .
S7 C9 H9A 108.7 . .
C10 C9 H9B 108.7 . .
S7 C9 H9B 108.7 . .
H9A C9 H9B 107.6 . .
C9 C10 S8 113.7(5) . .
C9 C10 H10A 108.8 . .
S8 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
S8 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C4 S1 C1 101.6(4) . .
C3 S2 C2 102.0(4) . .
C5 S3 C3 95.1(3) . .
C5 S4 C4 95.9(4) . .
C6 S5 C7 95.2(4) . .
C6 S6 C8 95.2(4) . .
C8 S7 C9 100.3(4) . .
C7 S8 C10 102.8(4) . .
C12 C11 S11 113.0(5) . .
C12 C11 H11A 109.0 . .
S11 C11 H11A 109.0 . .
C12 C11 H11B 109.0 . .
S11 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C11 C12 S12 113.2(6) . .
C11 C12 H12A 108.9 . .
S12 C12 H12A 108.9 . .
C11 C12 H12B 108.9 . .
S12 C12 H12B 108.9 . .
H12A C12 H12B 107.8 . .
C14 C13 S13 117.4(6) . .
C14 C13 S12 128.8(6) . .
S13 C13 S12 113.7(4) . .
C13 C14 S11 128.2(6) . .
C13 C14 S14 116.0(6) . .
S11 C14 S14 115.8(4) . .
C16 C15 S13 123.6(6) . .
C16 C15 S14 122.4(6) . .
S13 C15 S14 114.0(4) . .
C15 C16 S16 121.6(6) . .
C15 C16 S15 124.2(6) . .
S16 C16 S15 114.1(4) . .
C18 C17 S15 117.1(6) . .
C18 C17 S18 128.5(6) . .
S15 C17 S18 114.3(4) . .
C17 C18 S16 116.6(6) . .
C17 C18 S17 128.2(6) . .
S16 C18 S17 115.1(4) . .
C20 C19 S17 113.4(5) . .
C20 C19 H19A 108.9 . .
S17 C19 H19A 108.9 . .
C20 C19 H19B 108.9 . .
S17 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C19 C20 S18 114.9(5) . .
C19 C20 H20A 108.5 . .
S18 C20 H20A 108.5 . .
C19 C20 H20B 108.5 . .
S18 C20 H20B 108.5 . .
H20A C20 H20B 107.5 . .
C14 S11 C11 101.7(4) . .
C13 S12 C12 100.4(4) . .
C15 S13 C13 96.2(4) . .
C14 S14 C15 96.0(4) . .
C17 S15 C16 96.0(4) . .
C16 S16 C18 96.0(4) . .
C18 S17 C19 100.9(4) . .
C17 S18 C20 101.9(4) . .
C22 C21 S21 115.2(5) . .
C22 C21 H21A 108.5 . .
S21 C21 H21A 108.5 . .
C22 C21 H21B 108.5 . .
S21 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
C21 C22 S22 113.9(6) . .
C21 C22 H22A 108.8 . .
S22 C22 H22A 108.8 . .
C21 C22 H22B 108.8 . .
S22 C22 H22B 108.8 . .
H22A C22 H22B 107.7 . .
C24 C23 S23 116.6(6) . .
C24 C23 S22 128.3(6) . .
S23 C23 S22 115.2(4) . .
C23 C24 S21 128.4(6) . .
C23 C24 S24 116.1(6) . .
S21 C24 S24 115.5(4) . .
C26 C25 S23 124.7(6) . .
C26 C25 S24 120.7(6) . .
S23 C25 S24 114.6(4) . .
C25 C26 S25 123.1(6) . .
C25 C26 S26 121.2(6) . .
S25 C26 S26 115.7(4) . .
C28 C27 S25 117.3(5) . .
C28 C27 S28 127.6(6) . .
S25 C27 S28 115.1(4) . .
C27 C28 S26 115.9(5) . .
C27 C28 S27 128.4(6) . .
S26 C28 S27 115.7(4) . .
C30 C29 S27 114.7(5) . .
C30 C29 H29A 108.6 . .
S27 C29 H29A 108.6 . .
C30 C29 H29B 108.6 . .
S27 C29 H29B 108.6 . .
H29A C29 H29B 107.6 . .
C29 C30 S28 114.3(6) . .
C29 C30 H30A 108.7 . .
S28 C30 H30A 108.7 . .
C29 C30 H30B 108.7 . .
S28 C30 H30B 108.7 . .
H30A C30 H30B 107.6 . .
C24 S21 C21 101.5(4) . .
C23 S22 C22 101.8(4) . .
C25 S23 C23 96.6(4) . .
C24 S24 C25 96.1(4) . .
C26 S25 C27 95.2(4) . .
C26 S26 C28 95.3(4) . .
C28 S27 C29 103.4(3) . .
C27 S28 C30 100.5(4) . .
C32 C31 S31 113.1(5) . .
C32 C31 H31A 109.0 . .
S31 C31 H31A 109.0 . .
C32 C31 H31B 109.0 . .
S31 C31 H31B 109.0 . .
H31A C31 H31B 107.8 . .
C31 C32 S32 113.6(5) . .
C31 C32 H32A 108.8 . .
S32 C32 H32A 108.8 . .
C31 C32 H32B 108.8 . .
S32 C32 H32B 108.8 . .
H32A C32 H32B 107.7 . .
C34 C33 S32 130.2(6) . .
C34 C33 S33 116.1(6) . .
S32 C33 S33 113.7(4) . .
C33 C34 S34 117.7(6) . .
C33 C34 S31 126.5(6) . .
S34 C34 S31 115.8(4) . .
C36 C35 S34 122.3(6) . .
C36 C35 S33 122.0(6) . .
S34 C35 S33 115.7(4) . .
C35 C36 S35 123.8(6) . .
C35 C36 S36 120.8(6) . .
S35 C36 S36 115.4(4) . .
C38 C37 S35 118.8(6) . .
C38 C37 S38 127.4(6) . .
S35 C37 S38 113.8(4) . .
C37 C38 S37 129.8(6) . .
C37 C38 S36 114.6(6) . .
S37 C38 S36 115.6(4) . .
C40 C39 S37 113.4(5) . .
C40 C39 H39A 108.9 . .
S37 C39 H39A 108.9 . .
C40 C39 H39B 108.9 . .
S37 C39 H39B 108.9 . .
H39A C39 H39B 107.7 . .
C39 C40 S38 113.5(5) . .
C39 C40 H40A 108.9 . .
S38 C40 H40A 108.9 . .
C39 C40 H40B 108.9 . .
S38 C40 H40B 108.9 . .
H40A C40 H40B 107.7 . .
C34 S31 C31 100.3(4) . .
C33 S32 C32 101.6(4) . .
C35 S33 C33 95.2(4) . .
C35 S34 C34 95.1(4) . .
C36 S35 C37 95.3(4) . .
C36 S36 C38 95.7(4) . .
C38 S37 C39 100.4(4) . .
C37 S38 C40 102.6(4) . .
C42 C41 S41 116.0(7) . .
C42 C41 H41A 108.3 . .
S41 C41 H41A 108.3 . .
C42 C41 H41B 108.3 . .
S41 C41 H41B 108.3 . .
H41A C41 H41B 107.4 . .
C41 C42 S42 118.6(7) . .
C41 C42 H42A 107.7 . .
S42 C42 H42A 107.7 . .
C41 C42 H42B 107.7 . .
S42 C42 H42B 107.7 . .
H42A C42 H42B 107.1 . .
C44 C43 S43 116.9(6) . .
C44 C43 S42 127.6(6) . .
S43 C43 S42 115.5(4) . .
C43 C44 S41 129.2(6) . .
C43 C44 S44 116.6(6) . .
S41 C44 S44 114.2(4) . .
C45 C45 S43 124.2(8) 2_665 .
C45 C45 S44 121.3(8) 2_665 .
S43 C45 S44 114.4(4) . .
C44 S41 C41 100.3(4) . .
C43 S42 C42 102.4(4) . .
C45 S43 C43 96.1(4) . .
C44 S44 C45 95.9(4) . .
O104 C101 O101 126.3(7) . .
O104 C101 C102 119.4(6) . .
O101 C101 C102 114.3(6) . .
O103 C102 O102 125.8(7) . .
O103 C102 C101 119.2(6) . .
O102 C102 C101 115.0(6) . .
C101 O101 Cr1 114.0(4) . .
C102 O102 Cr1 112.9(4) . .
C102 O102 Na21 114.3(4) . .
Cr1 O102 Na21 123.8(2) . .
C102 O103 Na2 114.9(5) . 1_645
C102 O103 Na21 140.1(5) . 2_756
Na2 O103 Na21 102.7(2) 1_645 2_756
C102 O103 Na1 99.8(4) . .
Na2 O103 Na1 85.81(17) 1_645 .
Na21 O103 Na1 95.83(18) 2_756 .
C101 O104 Na1 106.6(4) . .
O114 C111 O111 125.9(7) . .
O114 C111 C112 120.4(7) . .
O111 C111 C112 113.6(6) . .
O113 C112 O112 125.0(7) . .
O113 C112 C111 119.7(7) . .
O112 C112 C111 115.3(6) . .
C111 O111 Cr1 115.1(5) . .
C112 O112 Cr1 112.7(5) . .
C112 O112 Na22 119.1(4) . .
Cr1 O112 Na22 125.6(2) . .
C112 O113 Na3 110.4(5) . .
C111 O114 Na3 111.8(5) . .
O124 C121 O121 126.1(7) . .
O124 C121 C122 119.4(7) . .
O121 C121 C122 114.5(7) . .
O123 C122 O122 126.9(7) . .
O123 C122 C121 120.0(7) . .
O122 C122 C121 113.1(6) . .
C121 O121 Cr1 114.1(5) . .
C122 O122 Cr1 115.1(5) . .
C122 O123 Na4 117.7(5) . .
C121 O124 Na4 114.9(5) . .
O134 C131 O131 125.7(7) . .
O134 C131 C132 119.6(6) . .
O131 C131 C132 114.7(6) . .
O133 C132 O132 125.1(7) . .
O133 C132 C131 120.6(7) . .
O132 C132 C131 114.2(6) . .
C131 O131 Cr2 114.7(4) . .
C132 O132 Cr2 113.4(4) . .
C132 O133 Na1 114.0(5) . .
C131 O134 Na1 118.1(5) . .
O144 C141 O141 126.3(7) . .
O144 C141 C142 121.8(7) . .
O141 C141 C142 111.9(6) . .
O143 C142 O142 125.5(7) . .
O143 C142 C141 118.8(6) . .
O142 C142 C141 115.8(6) . .
C141 O141 Cr3 115.5(4) . .
C142 O142 Cr3 113.6(4) . .
C142 O143 Na3 114.8(5) . .
C141 O144 Na3 114.2(5) . .
O154 C151 O151 125.8(7) . .
O154 C151 C152 120.9(7) . .
O151 C151 C152 113.4(6) . .
O153 C152 O152 124.2(7) . .
O153 C152 C151 120.0(7) . .
O152 C152 C151 115.7(6) . .
C151 O151 Cr4 114.0(4) . .
C152 O152 Cr4 113.5(4) . .
C152 O153 Na2 115.3(5) . .
C151 O154 Na2 114.5(5) . .
O161 C161 O164 127.0(7) . .
O161 C161 C162 119.1(6) . .
O164 C161 C162 113.9(6) . .
O162 C162 O163 124.7(7) . .
O162 C162 C161 120.3(6) . .
O163 C162 C161 115.0(6) . .
C161 O161 Na1 111.8(5) . 1_565
C162 O162 Na1 112.5(5) . 1_565
C162 O163 Cr4 113.1(4) . .
C162 O163 Na12 119.3(4) . 2_666
Cr4 O163 Na12 124.0(2) . 2_666
C161 O164 Cr4 115.2(5) . .
O171 C171 O174 127.0(7) . .
O171 C171 C172 118.6(6) . .
O174 C171 C172 114.4(6) . .
O172 C172 O173 126.1(7) . .
O172 C172 C171 119.9(7) . .
O173 C172 C171 114.0(6) . .
C171 O171 Na1 122.1(5) . 1_565
C171 O171 Na2 104.1(5) . 1_655
Na1 O171 Na2 91.73(19) 1_565 1_655
C171 O171 Na21 143.5(5) . 2_766
Na1 O171 Na21 91.62(18) 1_565 2_766
Na2 O171 Na21 87.05(16) 1_655 2_766
C172 O172 Na2 104.6(5) . 1_655
C172 O173 Cr3 114.5(5) . .
C171 O174 Cr3 113.7(5) . .
C171 O174 Na22 106.1(4) . 2_766
Cr3 O174 Na22 131.0(2) . 2_766
O181 C181 O184 126.3(6) . .
O181 C181 C182 121.2(6) . .
O184 C181 C182 112.5(6) . .
O182 C182 O183 125.9(7) . .
O182 C182 C181 118.8(6) . .
O183 C182 C181 115.3(6) . .
C181 O181 Na2 112.6(4) . 1_545
C182 O182 Na2 109.5(4) . 1_545
C182 O183 Cr2 113.6(5) . .
C182 O183 Na13 124.0(5) . .
Cr2 O183 Na13 119.8(2) . .
C181 O184 Cr2 115.2(4) . .
O191 C191 O194 125.2(7) . .
O191 C191 C192 120.3(7) . .
O194 C191 C192 114.4(6) . .
O192 C192 O193 125.6(7) . .
O192 C192 C191 120.6(6) . .
O193 C192 C191 113.8(6) . .
C191 O191 Na3 108.8(5) . 1_455
C192 O192 Na4 113.8(5) . .
C192 O192 Na11 143.9(5) . .
Na4 O192 Na11 100.7(2) . .
C192 O192 Na3 97.9(4) . 1_455
Na4 O192 Na3 86.05(17) . 1_455
Na11 O192 Na3 94.57(18) . 1_455
C192 O193 Cr4 113.4(4) . .
C192 O193 Na11 108.5(4) . 2_666
Cr4 O193 Na11 125.4(2) . 2_666
C191 O194 Cr4 115.0(4) . .
O201 C201 O204 125.8(7) . .
O201 C201 C202 120.2(6) . .
O204 C201 C202 114.0(6) . .
O202 C202 O203 124.3(7) . .
O202 C202 C201 119.5(7) . .
O203 C202 C201 116.2(6) . .
C201 O201 Na3 117.1(5) . 1_455
C201 O201 Na4 102.5(5) . .
Na3 O201 Na4 91.00(18) 1_455 .
C201 O201 Na11 146.7(5) . .
Na3 O201 Na11 94.28(18) 1_455 .
Na4 O201 Na11 86.82(16) . .
C202 O202 Na4 107.9(4) . .
C202 O203 Cr2 113.9(5) . .
C201 O204 Cr2 113.0(5) . .
C201 O204 Na12 104.9(4) . .
Cr2 O204 Na12 130.1(2) . .
O211 C211 O214 127.3(7) . .
O211 C211 C212 119.3(6) . .
O214 C211 C212 113.4(6) . .
O212 C212 O213 125.3(7) . .
O212 C212 C211 121.4(6) . .
O213 C212 C211 113.2(6) . .
C211 O211 Na4 112.5(5) . .
C212 O212 Na4 105.7(4) . .
C212 O213 Cr3 114.3(4) . .
C212 O213 Na23 122.1(4) . .
Cr3 O213 Na23 120.1(2) . .
C211 O214 Cr3 116.1(4) . .
Na11 O311 Na11 90.05(19) 2_666 .
Na11 O311 H31C 113.6 2_666 .
Na11 O311 H31C 113.6 . .
Na11 O311 H31D 113.6 2_666 .
Na11 O311 H31D 113.6 . .
H31C O311 H31D 110.9 . .
Na11 O312 Na12 95.5(2) . .
Na11 O312 H31E 112.6 . .
Na12 O312 H31E 112.6 . .
Na11 O312 H31F 112.6 . .
Na12 O312 H31F 112.6 . .
H31E O312 H31F 110.1 . .
Na12 O313 Na11 95.2(2) . .
Na12 O313 H31G 112.7 . .
Na11 O313 H31G 112.7 . .
Na12 O313 H31H 112.7 . .
Na11 O313 H31H 112.7 . .
H31G O313 H31H 110.2 . .
Na12 O314 Na13 96.91(19) . .
Na12 O314 H31I 112.4 . .
Na13 O314 H31I 112.4 . .
Na12 O314 H31J 112.4 . .
Na13 O314 H31J 112.4 . .
H31I O314 H31J 109.9 . .
Na13 O315 Na12 97.39(19) . .
Na13 O315 H31K 112.3 . .
Na12 O315 H31K 112.3 . .
Na13 O315 H31L 112.3 . .
Na12 O315 H31L 112.3 . .
H31K O315 H31L 109.9 . .
O312 Na11 O311 169.6(2) . 2_666
O312 Na11 O311 88.65(19) . .
O311 Na11 O311 89.95(19) 2_666 .
O312 Na11 O313 83.84(19) . .
O311 Na11 O313 94.61(19) 2_666 .
O311 Na11 O313 162.5(2) . .
O312 Na11 O192 112.2(2) . .
O311 Na11 O192 77.51(19) 2_666 .
O311 Na11 O192 77.54(19) . .
O313 Na11 O192 119.9(2) . .
O312 Na11 O201 72.75(17) . .
O311 Na11 O201 115.92(19) 2_666 .
O311 Na11 O201 127.1(2) . .
O313 Na11 O201 65.31(17) . .
O192 Na11 O201 65.75(17) . .
O312 Na11 O193 85.67(18) . 2_666
O311 Na11 O193 83.98(18) 2_666 2_666
O311 Na11 O193 84.08(18) . 2_666
O313 Na11 O193 79.68(17) . 2_666
O192 Na11 O193 153.76(19) . 2_666
O201 Na11 O193 140.17(17) . 2_666
O313 Na12 O314 171.4(2) . .
O313 Na12 O312 85.4(2) . .
O314 Na12 O312 91.4(2) . .
O313 Na12 O315 100.9(2) . .
O314 Na12 O315 82.64(19) . .
O312 Na12 O315 173.5(2) . .
O313 Na12 O163 77.86(19) . 2_666
O314 Na12 O163 110.4(2) . 2_666
O312 Na12 O163 95.14(19) . 2_666
O315 Na12 O163 84.71(18) . 2_666
O313 Na12 O204 87.19(19) . .
O314 Na12 O204 85.39(18) . .
O312 Na12 O204 97.85(19) . .
O315 Na12 O204 84.16(18) . .
O163 Na12 O204 159.32(19) 2_666 .
O315 Na13 O315 180.0(2) . 2_656
O315 Na13 O314 82.52(16) . .
O315 Na13 O314 97.48(16) 2_656 .
O315 Na13 O314 97.48(16) . 2_656
O315 Na13 O314 82.52(16) 2_656 2_656
O314 Na13 O314 180.00(14) . 2_656
O315 Na13 O183 100.82(16) . 2_656
O315 Na13 O183 79.18(16) 2_656 2_656
O314 Na13 O183 82.87(16) . 2_656
O314 Na13 O183 97.13(16) 2_656 2_656
O315 Na13 O183 79.18(16) . .
O315 Na13 O183 100.82(16) 2_656 .
O314 Na13 O183 97.13(16) . .
O314 Na13 O183 82.87(16) 2_656 .
O183 Na13 O183 180.0 2_656 .
Na21 O321 Na21 90.23(19) . 2_756
Na21 O321 H32C 113.6 . .
Na21 O321 H32C 113.6 2_756 .
Na21 O321 H32D 113.6 . .
Na21 O321 H32D 113.6 2_756 .
H32C O321 H32D 110.9 . .
Na21 O322 Na22 95.0(2) . .
Na21 O322 H32E 112.7 . .
Na22 O322 H32E 112.7 . .
Na21 O322 H32F 112.7 . .
Na22 O322 H32F 112.7 . .
H32E O322 H32F 110.2 . .
Na22 O323 Na21 95.0(2) . .
Na22 O323 H32G 112.7 . .
Na21 O323 H32G 112.7 . .
Na22 O323 H32H 112.7 . .
Na21 O323 H32H 112.7 . .
H32G O323 H32H 110.2 . .
Na22 O324 Na23 96.05(19) . .
Na22 O324 H32I 112.5 . .
Na23 O324 H32I 112.5 . .
Na22 O324 H32J 112.5 . .
Na23 O324 H32J 112.5 . .
H32I O324 H32J 110.1 . .
Na23 O325 Na22 97.34(18) . .
Na23 O325 H32K 112.3 . .
Na22 O325 H32K 112.3 . .
Na23 O325 H32L 112.3 . .
Na22 O325 H32L 112.3 . .
H32K O325 H32L 109.9 . .
O322 Na21 O321 89.0(2) . .
O322 Na21 O321 172.0(2) . 2_756
O321 Na21 O321 89.77(19) . 2_756
O322 Na21 O323 84.83(19) . .
O321 Na21 O323 166.9(2) . .
O321 Na21 O323 94.75(19) 2_756 .
O322 Na21 O103 108.2(2) . 2_756
O321 Na21 O103 76.77(19) . 2_756
O321 Na21 O103 79.15(19) 2_756 2_756
O323 Na21 O103 116.1(2) . 2_756
O322 Na21 O102 89.35(18) . .
O321 Na21 O102 84.44(18) . .
O321 Na21 O102 82.71(18) 2_756 .
O323 Na21 O102 83.98(18) . .
O103 Na21 O102 153.80(19) 2_756 .
O322 Na21 O171 70.57(17) . 2_766
O321 Na21 O171 124.43(19) . 2_766
O321 Na21 O171 116.38(18) 2_756 2_766
O323 Na21 O171 64.02(17) . 2_766
O103 Na21 O171 63.06(16) 2_756 2_766
O102 Na21 O171 142.96(17) . 2_766
O324 Na22 O323 173.8(2) . .
O324 Na22 O322 91.0(2) . .
O323 Na22 O322 85.1(2) . .
O324 Na22 O325 82.94(19) . .
O323 Na22 O325 101.3(2) . .
O322 Na22 O325 172.6(2) . .
O324 Na22 O112 109.3(2) . .
O323 Na22 O112 75.76(18) . .
O322 Na22 O112 93.43(19) . .
O325 Na22 O112 84.63(18) . .
O324 Na22 O174 85.88(19) . 2_766
O323 Na22 O174 89.96(19) . 2_766
O322 Na22 O174 98.83(19) . 2_766
O325 Na22 O174 85.03(18) . 2_766
O112 Na22 O174 160.3(2) . 2_766
O325 Na23 O325 180.0(2) 2_766 .
O325 Na23 O324 83.25(16) 2_766 2_766
O325 Na23 O324 96.75(16) . 2_766
O325 Na23 O324 96.75(16) 2_766 .
O325 Na23 O324 83.25(16) . .
O324 Na23 O324 180.0 2_766 .
O325 Na23 O213 102.33(16) 2_766 2_766
O325 Na23 O213 77.67(16) . 2_766
O324 Na23 O213 83.70(16) 2_766 2_766
O324 Na23 O213 96.30(16) . 2_766
O325 Na23 O213 77.67(16) 2_766 .
O325 Na23 O213 102.33(16) . .
O324 Na23 O213 96.30(16) 2_766 .
O324 Na23 O213 83.70(16) . .
O213 Na23 O213 180.000(1) 2_766 .
H41C O401 H41D 104.8 . .
H42C O402 H42D 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O122 1.952(5) .
Cr1 O111 1.960(5) .
Cr1 O101 1.964(5) .
Cr1 O121 1.971(5) .
Cr1 O112 1.997(5) .
Cr1 O102 1.999(5) .
Cr2 O131 1.938(5) .
Cr2 O184 1.962(5) .
Cr2 O203 1.971(5) .
Cr2 O183 1.988(5) .
Cr2 O132 1.995(5) .
Cr2 O204 2.008(5) .
Cr3 O214 1.949(5) .
Cr3 O141 1.952(5) .
Cr3 O173 1.956(5) .
Cr3 O142 1.975(5) .
Cr3 O213 1.994(5) .
Cr3 O174 1.995(5) .
Cr4 O152 1.958(5) .
Cr4 O194 1.958(5) .
Cr4 O164 1.963(5) .
Cr4 O151 1.973(5) .
Cr4 O193 2.002(5) .
Cr4 O163 2.004(5) .
Na1 O104 2.371(6) .
Na1 O162 2.375(6) 1_545
Na1 O171 2.383(6) 1_545
Na1 O134 2.433(6) .
Na1 O161 2.450(6) 1_545
Na1 O133 2.555(6) .
Na1 O103 2.760(6) .
Na2 O181 2.427(6) 1_565
Na2 O153 2.441(6) .
Na2 O154 2.466(6) .
Na2 O103 2.470(6) 1_465
Na2 O182 2.506(5) 1_565
Na2 O172 2.527(6) 1_455
Na2 O171 2.583(6) 1_455
Na3 O191 2.330(6) 1_655
Na3 O114 2.404(6) .
Na3 O113 2.434(6) .
Na3 O143 2.440(6) .
Na3 O144 2.447(6) .
Na3 O201 2.460(6) 1_655
Na3 O192 2.857(6) 1_655
Na4 O211 2.366(5) .
Na4 O202 2.370(5) .
Na4 O123 2.447(6) .
Na4 O192 2.453(6) .
Na4 O212 2.510(6) .
Na4 O124 2.519(6) .
Na4 O201 2.634(6) .
C1 C2 1.534(10) .
C1 S1 1.812(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 S2 1.830(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.349(10) .
C3 S3 1.745(8) .
C3 S2 1.755(7) .
C4 S1 1.748(8) .
C4 S4 1.760(8) .
C5 C6 1.376(10) .
C5 S4 1.729(7) .
C5 S3 1.744(8) .
C6 S6 1.734(7) .
C6 S5 1.736(8) .
C7 C8 1.356(10) .
C7 S8 1.749(7) .
C7 S5 1.749(7) .
C8 S6 1.747(8) .
C8 S7 1.749(8) .
C9 C10 1.516(10) .
C9 S7 1.799(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 S8 1.821(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.500(10) .
C11 S11 1.830(7) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 S12 1.814(8) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.352(10) .
C13 S13 1.750(8) .
C13 S12 1.751(7) .
C14 S11 1.749(8) .
C14 S14 1.754(7) .
C15 C16 1.346(10) .
C15 S13 1.728(8) .
C15 S14 1.761(8) .
C16 S16 1.746(8) .
C16 S15 1.747(8) .
C17 C18 1.350(11) .
C17 S15 1.744(8) .
C17 S18 1.752(8) .
C18 S16 1.753(8) .
C18 S17 1.757(8) .
C19 C20 1.509(10) .
C19 S17 1.810(7) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 S18 1.798(8) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.504(11) .
C21 S21 1.791(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 S22 1.832(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.378(10) .
C23 S23 1.738(7) .
C23 S22 1.742(7) .
C24 S21 1.739(8) .
C24 S24 1.742(7) .
C25 C26 1.378(10) .
C25 S23 1.721(8) .
C25 S24 1.750(8) .
C26 S25 1.725(8) .
C26 S26 1.735(8) .
C27 C28 1.373(10) .
C27 S25 1.733(7) .
C27 S28 1.743(7) .
C28 S26 1.743(7) .
C28 S27 1.747(7) .
C29 C30 1.531(10) .
C29 S27 1.808(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 S28 1.786(8) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.520(11) .
C31 S31 1.804(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 S32 1.787(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.365(11) .
C33 S32 1.731(7) .
C33 S33 1.753(8) .
C34 S34 1.742(7) .
C34 S31 1.751(8) .
C35 C36 1.372(10) .
C35 S34 1.734(8) .
C35 S33 1.745(8) .
C36 S35 1.721(8) .
C36 S36 1.745(8) .
C37 C38 1.357(11) .
C37 S35 1.736(8) .
C37 S38 1.762(7) .
C38 S37 1.726(8) .
C38 S36 1.768(8) .
C39 C40 1.552(10) .
C39 S37 1.788(7) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 S38 1.814(8) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.463(12) .
C41 S41 1.812(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 S42 1.761(9) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.364(10) .
C43 S43 1.745(8) .
C43 S42 1.745(8) .
C44 S41 1.739(8) .
C44 S44 1.747(7) .
C45 C45 1.345(14) 2_665
C45 S43 1.738(8) .
C45 S44 1.756(8) .
C101 O104 1.230(8) .
C101 O101 1.295(8) .
C101 C102 1.550(10) .
C102 O103 1.229(8) .
C102 O102 1.289(8) .
O102 Na21 2.746(6) .
O103 Na2 2.470(6) 1_645
O103 Na21 2.480(6) 2_756
C111 O114 1.221(9) .
C111 O111 1.288(8) .
C111 C112 1.537(10) .
C112 O113 1.227(8) .
C112 O112 1.302(9) .
O112 Na22 2.577(6) .
C121 O124 1.242(9) .
C121 O121 1.272(8) .
C121 C122 1.557(10) .
C122 O123 1.223(8) .
C122 O122 1.286(8) .
C131 O134 1.240(8) .
C131 O131 1.292(8) .
C131 C132 1.537(10) .
C132 O133 1.224(8) .
C132 O132 1.284(8) .
C141 O144 1.203(8) .
C141 O141 1.309(8) .
C141 C142 1.556(10) .
C142 O143 1.247(8) .
C142 O142 1.279(8) .
C151 O154 1.231(8) .
C151 O151 1.299(8) .
C151 C152 1.532(10) .
C152 O153 1.246(8) .
C152 O152 1.292(8) .
C161 O161 1.236(9) .
C161 O164 1.282(8) .
C161 C162 1.543(10) .
C162 O162 1.237(8) .
C162 O163 1.288(8) .
O161 Na1 2.450(6) 1_565
O162 Na1 2.375(6) 1_565
O163 Na12 2.587(6) 2_666
C171 O171 1.232(8) .
C171 O174 1.290(8) .
C171 C172 1.554(10) .
C172 O172 1.216(8) .
C172 O173 1.304(9) .
O171 Na1 2.383(6) 1_565
O171 Na2 2.583(6) 1_655
O171 Na21 3.012(6) 2_766
O172 Na2 2.527(6) 1_655
O174 Na22 2.596(6) 2_766
C181 O181 1.207(8) .
C181 O184 1.303(8) .
C181 C182 1.565(10) .
C182 O182 1.239(9) .
C182 O183 1.284(8) .
O181 Na2 2.427(6) 1_545
O182 Na2 2.506(5) 1_545
O183 Na13 2.559(5) .
C191 O191 1.231(8) .
C191 O194 1.296(9) .
C191 C192 1.542(10) .
C192 O192 1.227(8) .
C192 O193 1.315(8) .
O191 Na3 2.330(6) 1_455
O192 Na11 2.478(6) .
O192 Na3 2.857(6) 1_455
O193 Na11 2.895(6) 2_666
C201 O201 1.207(8) .
C201 O204 1.308(8) .
C201 C202 1.533(10) .
C202 O202 1.236(8) .
C202 O203 1.282(8) .
O201 Na3 2.460(6) 1_455
O201 Na11 2.884(6) .
O204 Na12 2.686(6) .
C211 O211 1.223(8) .
C211 O214 1.289(8) .
C211 C212 1.564(10) .
C212 O212 1.215(8) .
C212 O213 1.306(8) .
O213 Na23 2.551(5) .
O311 Na11 2.377(6) 2_666
O311 Na11 2.410(5) .
O311 H31C 0.9900 .
O311 H31D 0.9900 .
O312 Na11 2.358(6) .
O312 Na12 2.376(6) .
O312 H31E 0.9900 .
O312 H31F 0.9900 .
O313 Na12 2.328(6) .
O313 Na11 2.417(6) .
O313 H31G 0.9900 .
O313 H31H 0.9900 .
O314 Na12 2.330(6) .
O314 Na13 2.431(5) .
O314 H31I 0.9900 .
O314 H31J 0.9900 .
O315 Na13 2.324(5) .
O315 Na12 2.420(6) .
O315 H31K 0.9900 .
O315 H31L 0.9900 .
Na11 O311 2.377(6) 2_666
Na11 O193 2.895(6) 2_666
Na12 O163 2.587(6) 2_666
Na13 O315 2.324(5) 2_656
Na13 O314 2.431(5) 2_656
Na13 O183 2.559(5) 2_656
O321 Na21 2.382(5) .
O321 Na21 2.387(6) 2_756
O321 H32C 0.9900 .
O321 H32D 0.9900 .
O322 Na21 2.354(6) .
O322 Na22 2.386(6) .
O322 H32E 0.9900 .
O322 H32F 0.9900 .
O323 Na22 2.347(6) .
O323 Na21 2.391(6) .
O323 H32G 0.9900 .
O323 H32H 0.9900 .
O324 Na22 2.330(5) .
O324 Na23 2.452(5) .
O324 H32I 0.9900 .
O324 H32J 0.9900 .
O325 Na23 2.298(5) .
O325 Na22 2.436(5) .
O325 H32K 0.9900 .
O325 H32L 0.9900 .
Na21 O321 2.387(6) 2_756
Na21 O103 2.480(6) 2_756
Na21 O171 3.012(6) 2_766
Na22 O174 2.596(6) 2_766
Na23 O325 2.298(5) 2_766
Na23 O324 2.452(5) 2_766
Na23 O213 2.551(5) 2_766
O401 H41C 0.8567 .
O401 H41D 0.8651 .
O402 H42C 0.8526 .
O402 H42D 0.8489 .
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
O311 H31C O143 0.99 1.82 2.782(7) 161.8 2_766
O311 H31D O212 0.99 2.13 2.978(7) 142.5 .
O312 H31E O151 0.99 1.94 2.774(7) 139.7 2_666
O312 H31F O124 0.99 1.83 2.795(7) 162.9 .
O313 H31G O402 0.99 1.84 2.748(7) 151.1 2_666
O313 H31H O113 0.99 1.98 2.867(7) 148.0 1_455
O314 H31I O182 0.99 1.95 2.788(7) 140.9 2_656
O314 H31J O132 0.99 1.99 2.759(7) 132.7 .
O315 H31K O162 0.99 1.99 2.736(7) 129.8 2_666
O315 H31L O401 0.99 1.94 2.813(7) 145.4 .
O321 H32C O133 0.99 1.79 2.754(7) 163.1 .
O321 H32D O182 0.99 2.15 3.002(7) 143.6 2_656
O322 H32E O154 0.99 1.84 2.793(7) 160.9 2_666
O322 H32F O121 0.99 1.96 2.781(7) 138.5 .
O323 H32G O162 0.99 1.94 2.850(7) 152.1 2_766
O323 H32H O401 0.99 1.88 2.771(7) 148.2 1_655
O324 H32I O142 0.99 2.01 2.780(7) 132.8 2_766
O324 H32J O212 0.99 1.97 2.776(7) 137.3 .
O325 H32K O402 0.99 1.97 2.826(7) 142.7 2_766
O325 H32L O113 0.99 1.94 2.708(7) 132.0 .
O401 H41C O102 0.86 2.18 2.915(7) 143.7 1_455
O401 H41D O204 0.87 2.08 2.849(7) 147.1 .
O402 H42C O174 0.85 2.22 2.900(7) 136.9 .
O402 H42D O193 0.85 2.08 2.844(7) 148.8 .
