# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2010


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Lee Martin'
_publ_contact_author_email       LEE.MARTIN@NTU.AC.UK

_publ_section_title              
;
Chiral conducting salts of BEDT-TTF containing
a single enantiomer of tris(oxalato)chromate(III) crystallised
from a chiral solvent
;
loop_
_publ_author_name
'Lee Martin'
'Hiroki Akutsu'
'Peter Day'
'Peter Hortond'
'Shinichi Nakatsuji'
'Jun-ichi Yamada'

# Attachment 'B920224B_final_I.cif'

data_I
_database_code_depnum_ccdc_archive 'CCDC 753880'
#TrackingRef 'B920224B_final_I.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Dr. L. Martin'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H27 Cr N Na O14 S24'
_chemical_formula_weight         1554.03

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.2204(3)
_cell_length_b                   17.0061(6)
_cell_length_c                   35.2109(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5521.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6876
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Blade
_exptl_crystal_colour            'Opaque Dark Blue'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3148
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8707
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 30206 reflections reduced R(int) from 0.2241 to 0.0741
Ratio of minimum to maximum apparent transmission: 0.494587
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean 9.091
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38124
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0781
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.48
_reflns_number_total             12566
_reflns_number_gt                10390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
There was a disordered nitromethane which was modelled based on three
positions. The nitromethane disorder was modelled using the SAME command,
giving restraints for all the bonds and the 1,3-distances.
There was also disorder in the oxalate layers resulting from whether the
metal position was chromium or sodium. As a result a loose global thermal
restraint (DELU) was used on all the atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+14.8947P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(5)
_refine_ls_number_reflns         12566
_refine_ls_number_parameters     779
_refine_ls_number_restraints     802
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.060
_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
Na1 Na 0.30884(16) 0.77429(10) 0.74682(4) 0.0331(5) Uani 0.641(5) 1 d PU . 1
Cr1 Cr 0.80902(13) 0.95272(8) 0.75081(3) 0.0345(4) Uani 0.641(5) 1 d PU . 1
Cr11 Cr 0.30884(16) 0.77429(10) 0.74682(4) 0.0331(5) Uani 0.359(5) 1 d PU . 2
Na11 Na 0.80902(13) 0.95272(8) 0.75081(3) 0.0345(4) Uani 0.359(5) 1 d PU . 2
C1 C 0.4619(7) 0.9443(4) 0.66152(17) 0.0371(12) Uani 1 1 d U . .
H1A H 0.4191 0.9529 0.6870 0.044 Uiso 1 1 calc R . .
H1B H 0.5537 0.9149 0.6650 0.044 Uiso 1 1 calc R . .
C2 C 0.4947(7) 1.0224(4) 0.64386(17) 0.0358(12) Uani 1 1 d U . .
H2A H 0.5413 1.0566 0.6631 0.043 Uiso 1 1 calc R . .
H2B H 0.4025 1.0476 0.6362 0.043 Uiso 1 1 calc R . .
C3 C 0.5282(6) 0.9390(3) 0.57731(15) 0.0253(10) Uani 1 1 d U . .
C4 C 0.4228(6) 0.8909(3) 0.58916(16) 0.0262(10) Uani 1 1 d U . .
C5 C 0.4782(6) 0.8471(3) 0.52038(16) 0.0293(10) Uani 1 1 d U . .
C6 C 0.4815(6) 0.8105(3) 0.48594(16) 0.0294(10) Uani 1 1 d U . .
C7 C 0.4280(6) 0.7238(3) 0.42756(15) 0.0290(10) Uani 1 1 d U . .
C8 C 0.5258(6) 0.7769(3) 0.41524(16) 0.0299(10) Uani 1 1 d U . .
C9 C 0.4636(6) 0.7332(4) 0.34245(16) 0.0328(11) Uani 1 1 d U . .
H9A H 0.3689 0.7607 0.3423 0.039 Uiso 1 1 calc R . .
H9B H 0.4975 0.7294 0.3158 0.039 Uiso 1 1 calc R . .
C10 C 0.4418(6) 0.6507(4) 0.35797(16) 0.0307(11) Uani 1 1 d U . .
H10A H 0.5377 0.6262 0.3623 0.037 Uiso 1 1 calc R . .
H10B H 0.3898 0.6187 0.3388 0.037 Uiso 1 1 calc R . .
S1 S 0.33829(16) 0.88516(9) 0.63343(4) 0.0315(3) Uani 1 1 d U . .
S2 S 0.61325(15) 1.01511(8) 0.60249(4) 0.0293(3) Uani 1 1 d U . .
S3 S 0.59143(18) 0.92731(9) 0.53081(4) 0.0338(3) Uani 1 1 d U . .
S4 S 0.36069(18) 0.81991(9) 0.55649(4) 0.0321(3) Uani 1 1 d U . .
S5 S 0.37328(18) 0.73041(9) 0.47504(4) 0.0347(3) Uani 1 1 d U . .
S6 S 0.59633(18) 0.84185(9) 0.44934(4) 0.0352(3) Uani 1 1 d U . .
S7 S 0.59245(16) 0.79189(9) 0.36927(4) 0.0320(3) Uani 1 1 d U . .
S8 S 0.34024(17) 0.64987(9) 0.40190(4) 0.0313(3) Uani 1 1 d U . .
C11 C -0.0471(7) 1.1041(4) 0.6621(2) 0.0435(13) Uani 1 1 d U . .
H11A H -0.1292 1.0672 0.6588 0.052 Uiso 1 1 calc R . .
H11B H -0.0252 1.1075 0.6895 0.052 Uiso 1 1 calc R . .
C12 C -0.0914(7) 1.1836(4) 0.64801(19) 0.0434(13) Uani 1 1 d U . .
H12A H -0.0066 1.2191 0.6497 0.052 Uiso 1 1 calc R . .
H12B H -0.1671 1.2046 0.6652 0.052 Uiso 1 1 calc R . .
C13 C -0.0650(7) 1.1113(3) 0.57762(17) 0.0325(11) Uani 1 1 d U . .
C14 C 0.0413(6) 1.0647(3) 0.59118(17) 0.0314(10) Uani 1 1 d U . .
C15 C 0.0025(7) 1.0196(4) 0.52181(17) 0.0353(11) Uani 1 1 d U . .
C16 C 0.0055(7) 0.9836(4) 0.48754(17) 0.0344(11) Uani 1 1 d U . .
C17 C 0.0603(7) 0.8995(4) 0.42911(18) 0.0357(12) Uani 1 1 d U . .
C18 C -0.0542(7) 0.9447(4) 0.41879(18) 0.0360(11) Uani 1 1 d U . .
C19 C -0.0468(8) 0.8851(5) 0.34682(19) 0.0485(14) Uani 1 1 d U . .
H19A H -0.1065 0.8698 0.3247 0.058 Uiso 1 1 calc R . .
H19B H 0.0365 0.9159 0.3371 0.058 Uiso 1 1 calc R . .
C20 C 0.0116(7) 0.8105(4) 0.36538(19) 0.0434(13) Uani 1 1 d U . .
H20A H 0.0542 0.7766 0.3454 0.052 Uiso 1 1 calc R . .
H20B H -0.0705 0.7814 0.3769 0.052 Uiso 1 1 calc R . .
S11 S 0.10987(18) 1.06538(10) 0.63743(5) 0.0407(4) Uani 1 1 d U . .
S12 S -0.16025(19) 1.18689(10) 0.59978(5) 0.0426(4) Uani 1 1 d U . .
S13 S -0.12101(19) 1.09443(10) 0.53120(5) 0.0410(4) Uani 1 1 d U . .
S14 S 0.11349(17) 0.99484(9) 0.56014(4) 0.0330(3) Uani 1 1 d U . .
S15 S 0.12685(18) 0.91029(9) 0.47475(4) 0.0352(3) Uani 1 1 d U . .
S16 S -0.11774(19) 1.01043(10) 0.45260(5) 0.0412(4) Uani 1 1 d U . .
S17 S -0.1520(2) 0.94700(11) 0.37624(5) 0.0492(4) Uani 1 1 d U . .
S18 S 0.1467(2) 0.82785(10) 0.40148(5) 0.0445(4) Uani 1 1 d U . .
C21 C 0.2728(7) 0.3442(4) 0.63890(19) 0.0441(13) Uani 1 1 d U . .
H21A H 0.3566 0.3781 0.6324 0.053 Uiso 1 1 calc R . .
H21B H 0.2185 0.3705 0.6596 0.053 Uiso 1 1 calc R . .
C22 C 0.3292(7) 0.2661(4) 0.65349(18) 0.0424(13) Uani 1 1 d U . .
H22A H 0.2460 0.2303 0.6577 0.051 Uiso 1 1 calc R . .
H22B H 0.3771 0.2746 0.6783 0.051 Uiso 1 1 calc R . .
C23 C 0.3516(8) 0.2159(4) 0.58072(17) 0.0383(12) Uani 1 1 d U . .
C24 C 0.2379(7) 0.2612(4) 0.57140(16) 0.0360(11) Uani 1 1 d U . .
C25 C 0.2751(7) 0.1719(4) 0.51386(17) 0.0353(11) Uani 1 1 d U . .
C26 C 0.2735(7) 0.1351(4) 0.47918(17) 0.0363(12) Uani 1 1 d U . .
C27 C 0.2363(7) 0.1006(4) 0.40867(17) 0.0343(11) Uani 1 1 d U . .
C28 C 0.3486(7) 0.0566(4) 0.41958(17) 0.0370(11) Uani 1 1 d U . .
C29 C 0.3786(11) -0.0037(6) 0.3488(2) 0.092(3) Uani 1 1 d U . .
H29A H 0.4612 -0.0045 0.3309 0.110 Uiso 1 1 calc R . .
H29B H 0.3254 -0.0536 0.3450 0.110 Uiso 1 1 calc R . .
C30 C 0.2897(12) 0.0538(6) 0.3369(2) 0.093(3) Uani 1 1 d U . .
H30A H 0.2323 0.0298 0.3161 0.112 Uiso 1 1 calc R . .
H30B H 0.3542 0.0927 0.3245 0.112 Uiso 1 1 calc R . .
S21 S 0.1562(2) 0.33682(11) 0.59773(5) 0.0488(4) Uani 1 1 d U . .
S22 S 0.4553(2) 0.21948(10) 0.62190(5) 0.0445(4) Uani 1 1 d U . .
S23 S 0.4001(2) 0.14440(10) 0.54774(5) 0.0414(4) Uani 1 1 d U . .
S24 S 0.15680(19) 0.24564(10) 0.52716(4) 0.0391(4) Uani 1 1 d U . .
S25 S 0.15112(18) 0.15863(10) 0.44339(4) 0.0367(4) Uani 1 1 d U . .
S26 S 0.3970(2) 0.06303(10) 0.46755(5) 0.0434(4) Uani 1 1 d U . .
S27 S 0.4537(2) -0.00908(11) 0.39394(5) 0.0476(4) Uani 1 1 d U . .
S28 S 0.16458(19) 0.11017(12) 0.36286(5) 0.0468(4) Uani 1 1 d U . .
C31 C 0.6024(7) 0.8362(4) 0.73196(17) 0.0398(9) Uani 1 1 d U . .
C32 C 0.5438(7) 0.8791(4) 0.76794(17) 0.0377(9) Uani 1 1 d U . .
O31 O 0.7190(5) 0.8606(3) 0.71906(12) 0.0455(9) Uani 1 1 d U . .
O32 O 0.6214(5) 0.9347(3) 0.78141(12) 0.0461(9) Uani 1 1 d U . .
O33 O 0.4265(5) 0.8571(3) 0.78213(13) 0.0465(10) Uani 1 1 d U . .
O34 O 0.5232(6) 0.7834(3) 0.71850(13) 0.0495(10) Uani 1 1 d U . .
C41 C 0.7096(8) 1.1066(5) 0.73275(19) 0.0448(10) Uani 1 1 d U . .
C42 C 0.7984(8) 1.1138(5) 0.77063(18) 0.0457(10) Uani 1 1 d U . .
O41 O 0.7086(5) 1.0380(3) 0.71806(12) 0.0477(9) Uani 1 1 d U . .
O42 O 0.8604(5) 1.0527(3) 0.78176(13) 0.0524(9) Uani 1 1 d U . .
O43 O 0.7990(5) 1.1791(3) 0.78602(13) 0.0546(11) Uani 1 1 d U . .
O44 O 0.6468(5) 1.1654(3) 0.72065(13) 0.0513(11) Uani 1 1 d U . .
C51 C 1.0336(8) 0.8462(5) 0.76738(18) 0.0432(10) Uani 1 1 d U . .
C52 C 1.0877(8) 0.8942(4) 0.73222(18) 0.0428(10) Uani 1 1 d U . .
O51 O 0.9197(5) 0.8708(3) 0.78287(12) 0.0468(9) Uani 1 1 d U . .
O52 O 1.0045(5) 0.9507(3) 0.72183(12) 0.0472(9) Uani 1 1 d U . .
O53 O 1.2036(5) 0.8749(3) 0.71722(13) 0.0493(11) Uani 1 1 d U . .
O54 O 1.1103(6) 0.7897(3) 0.77788(13) 0.0544(12) Uani 1 1 d U . .
C61 C 0.811(5) 0.685(2) 0.7646(10) 0.052(3) Uani 0.194(4) 1 d PDU A 1
H61A H 0.7851 0.6769 0.7913 0.077 Uiso 0.194(4) 1 calc PR A 1
H61B H 0.7779 0.7375 0.7566 0.077 Uiso 0.194(4) 1 calc PR A 1
H61C H 0.9163 0.6817 0.7617 0.077 Uiso 0.194(4) 1 calc PR A 1
O61 O 0.665(4) 0.5744(19) 0.7566(8) 0.058(3) Uani 0.194(4) 1 d PDU A 1
O62 O 0.764(3) 0.6231(17) 0.7073(6) 0.052(3) Uani 0.194(4) 1 d PDU A 1
N61 N 0.742(5) 0.626(2) 0.7416(7) 0.053(2) Uani 0.194(4) 1 d PDU A 1
C71 C 0.8176(13) 0.6615(7) 0.7394(3) 0.051(2) Uani 0.606(7) 1 d PDU B 2
H71A H 0.8157 0.6558 0.7117 0.076 Uiso 0.606(7) 1 calc PR B 2
H71B H 0.9175 0.6561 0.7485 0.076 Uiso 0.606(7) 1 calc PR B 2
H71C H 0.7802 0.7135 0.7463 0.076 Uiso 0.606(7) 1 calc PR B 2
O71 O 0.6599(10) 0.5548(5) 0.7360(2) 0.064(2) Uani 0.606(7) 1 d PDU B 2
O72 O 0.7158(10) 0.5984(5) 0.79116(19) 0.056(2) Uani 0.606(7) 1 d PDU B 2
N71 N 0.7283(14) 0.6016(7) 0.7563(2) 0.0519(18) Uani 0.606(7) 1 d PDU B 2
C81 C 0.742(4) 0.638(2) 0.7063(6) 0.051(3) Uani 0.200(8) 1 d PDU C 3
H81A H 0.6777 0.5953 0.6981 0.077 Uiso 0.200(8) 1 calc PR C 3
H81B H 0.8336 0.6350 0.6925 0.077 Uiso 0.200(8) 1 calc PR C 3
H81C H 0.6950 0.6887 0.7010 0.077 Uiso 0.200(8) 1 calc PR C 3
O81 O 0.848(3) 0.6804(17) 0.7620(7) 0.051(3) Uani 0.200(8) 1 d PDU C 3
O82 O 0.697(4) 0.587(2) 0.7670(8) 0.055(3) Uani 0.200(8) 1 d PDU C 3
N81 N 0.768(4) 0.631(2) 0.7462(7) 0.053(2) Uani 0.200(8) 1 d PDU C 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.0339(8) 0.0418(9) 0.0238(8) 0.0053(7) -0.0013(6) 0.0055(7)
Cr1 0.0340(6) 0.0495(8) 0.0201(6) 0.0000(5) 0.0002(5) 0.0030(5)
Cr11 0.0339(8) 0.0418(9) 0.0238(8) 0.0053(7) -0.0013(6) 0.0055(7)
Na11 0.0340(6) 0.0495(8) 0.0201(6) 0.0000(5) 0.0002(5) 0.0030(5)
C1 0.041(3) 0.038(3) 0.033(3) -0.002(2) 0.000(2) -0.008(2)
C2 0.039(3) 0.033(3) 0.035(3) -0.005(2) -0.003(2) -0.004(2)
C3 0.022(2) 0.026(2) 0.027(2) -0.0014(19) -0.0059(18) 0.0035(18)
C4 0.024(2) 0.024(2) 0.030(2) 0.0002(19) -0.0041(19) 0.0043(18)
C5 0.034(3) 0.025(2) 0.029(2) 0.0018(19) -0.0080(19) 0.001(2)
C6 0.035(3) 0.024(2) 0.029(2) -0.0005(19) -0.009(2) 0.000(2)
C7 0.031(3) 0.033(3) 0.023(2) -0.0028(19) -0.0087(19) 0.001(2)
C8 0.030(3) 0.031(3) 0.028(2) -0.002(2) -0.007(2) 0.003(2)
C9 0.029(3) 0.044(3) 0.026(2) -0.005(2) -0.001(2) -0.005(2)
C10 0.027(3) 0.038(3) 0.027(2) -0.011(2) 0.006(2) -0.002(2)
S1 0.0322(8) 0.0296(7) 0.0326(7) -0.0062(6) 0.0030(6) -0.0039(6)
S2 0.0272(7) 0.0308(7) 0.0301(7) -0.0061(6) -0.0014(6) -0.0042(6)
S3 0.0437(9) 0.0361(8) 0.0216(7) 0.0005(6) -0.0053(6) -0.0105(7)
S4 0.0390(8) 0.0292(7) 0.0281(7) -0.0020(6) -0.0061(6) -0.0066(6)
S5 0.0483(9) 0.0329(7) 0.0227(7) -0.0013(6) -0.0021(6) -0.0102(7)
S6 0.0428(9) 0.0374(8) 0.0255(7) -0.0012(6) -0.0075(6) -0.0109(7)
S7 0.0309(7) 0.0347(8) 0.0304(7) -0.0071(6) 0.0044(6) -0.0054(6)
S8 0.0356(8) 0.0297(7) 0.0286(7) -0.0072(6) 0.0015(6) -0.0039(6)
C11 0.032(3) 0.054(3) 0.045(3) -0.002(3) 0.008(2) 0.003(3)
C12 0.036(3) 0.051(3) 0.043(3) -0.009(3) 0.009(2) 0.007(3)
C13 0.033(3) 0.025(3) 0.039(2) -0.002(2) 0.004(2) -0.0032(19)
C14 0.034(3) 0.024(2) 0.036(2) -0.001(2) 0.005(2) -0.002(2)
C15 0.043(3) 0.028(3) 0.035(2) -0.001(2) 0.003(2) -0.001(2)
C16 0.039(3) 0.027(3) 0.037(2) -0.002(2) 0.000(2) -0.005(2)
C17 0.041(3) 0.027(3) 0.040(3) -0.007(2) -0.006(2) -0.001(2)
C18 0.040(3) 0.028(3) 0.040(2) -0.005(2) -0.006(2) -0.006(2)
C19 0.041(3) 0.071(4) 0.033(3) -0.001(3) 0.000(2) -0.003(3)
C20 0.040(3) 0.056(3) 0.034(3) -0.016(3) 0.003(2) -0.005(3)
S11 0.0377(9) 0.0470(9) 0.0375(8) -0.0101(7) 0.0002(7) 0.0073(7)
S12 0.0438(9) 0.0322(8) 0.0518(10) -0.0115(7) -0.0041(8) 0.0075(7)
S13 0.0446(9) 0.0360(8) 0.0424(9) -0.0054(7) -0.0024(8) 0.0084(7)
S14 0.0390(8) 0.0274(7) 0.0326(7) 0.0016(6) 0.0061(6) 0.0027(6)
S15 0.0441(9) 0.0309(8) 0.0306(7) -0.0008(6) 0.0004(7) 0.0022(7)
S16 0.0470(10) 0.0350(8) 0.0416(9) -0.0031(7) -0.0022(7) 0.0071(7)
S17 0.0542(10) 0.0414(9) 0.0522(10) -0.0105(8) -0.0207(9) 0.0043(8)
S18 0.0468(9) 0.0421(9) 0.0445(9) -0.0142(7) -0.0089(8) 0.0093(8)
C21 0.037(3) 0.050(3) 0.045(3) -0.020(3) 0.011(2) -0.008(2)
C22 0.038(3) 0.053(3) 0.036(3) -0.013(2) 0.003(2) -0.011(3)
C23 0.056(3) 0.031(3) 0.028(2) 0.005(2) 0.004(2) -0.004(2)
C24 0.051(3) 0.031(3) 0.026(2) 0.0049(19) 0.007(2) -0.005(2)
C25 0.048(3) 0.030(3) 0.028(2) 0.0113(19) 0.002(2) 0.003(2)
C26 0.050(3) 0.029(3) 0.029(2) 0.009(2) 0.003(2) 0.000(2)
C27 0.039(3) 0.035(3) 0.029(2) 0.009(2) 0.005(2) -0.002(2)
C28 0.046(3) 0.033(3) 0.032(2) 0.005(2) -0.001(2) 0.000(2)
C29 0.113(6) 0.126(6) 0.036(3) -0.013(4) -0.012(4) 0.076(5)
C30 0.129(6) 0.113(6) 0.037(3) -0.020(4) -0.016(4) 0.075(5)
S21 0.0525(10) 0.0518(10) 0.0422(9) -0.0062(8) 0.0068(8) 0.0074(9)
S22 0.0563(11) 0.0396(9) 0.0375(9) -0.0043(7) -0.0055(8) 0.0041(8)
S23 0.0566(10) 0.0369(9) 0.0307(8) 0.0004(6) -0.0036(7) 0.0081(8)
S24 0.0429(9) 0.0421(9) 0.0323(8) 0.0049(7) 0.0064(7) 0.0021(7)
S25 0.0370(8) 0.0480(9) 0.0252(7) 0.0062(6) 0.0045(6) -0.0003(7)
S26 0.0582(11) 0.0390(9) 0.0330(8) 0.0008(7) -0.0088(8) 0.0101(8)
S27 0.0589(11) 0.0410(9) 0.0430(9) -0.0092(8) -0.0138(8) 0.0169(8)
S28 0.0395(9) 0.0726(12) 0.0284(8) 0.0018(8) -0.0006(7) 0.0152(9)
C31 0.0455(19) 0.048(2) 0.026(2) 0.0021(18) 0.0009(17) 0.0036(17)
C32 0.0410(17) 0.048(2) 0.024(2) 0.0055(17) 0.0019(17) 0.0054(16)
O31 0.0482(19) 0.059(2) 0.0293(19) -0.0014(17) 0.0067(15) 0.0085(18)
O32 0.0513(18) 0.057(2) 0.0299(19) -0.0057(16) 0.0057(17) 0.0055(16)
O33 0.052(2) 0.055(3) 0.033(2) 0.0001(18) 0.0112(18) 0.0054(19)
O34 0.067(2) 0.047(2) 0.035(2) -0.0024(18) 0.009(2) 0.003(2)
C41 0.045(2) 0.0577(17) 0.032(2) 0.0034(18) -0.0040(19) -0.0075(18)
C42 0.045(2) 0.0627(17) 0.030(2) -0.0060(18) -0.0003(19) -0.0086(18)
O41 0.048(2) 0.0646(19) 0.0303(19) 0.0017(15) -0.0100(17) -0.0105(17)
O42 0.045(2) 0.077(2) 0.036(2) -0.0063(18) -0.0113(17) -0.0044(17)
O43 0.053(3) 0.079(2) 0.032(2) -0.013(2) 0.000(2) -0.018(2)
O44 0.046(2) 0.071(2) 0.037(2) 0.009(2) -0.007(2) -0.013(2)
C51 0.0417(19) 0.061(2) 0.026(2) 0.0065(19) 0.0017(17) -0.0003(18)
C52 0.0442(17) 0.058(2) 0.026(2) 0.0017(19) 0.0051(18) -0.0043(17)
O51 0.0429(19) 0.073(2) 0.0250(19) 0.0094(18) 0.0034(14) -0.0007(18)
O52 0.0563(19) 0.055(2) 0.030(2) 0.0076(17) 0.0063(17) -0.0055(16)
O53 0.050(2) 0.065(3) 0.033(2) -0.001(2) 0.0121(19) -0.010(2)
O54 0.060(3) 0.069(3) 0.034(2) 0.018(2) 0.002(2) 0.003(2)
C61 0.056(6) 0.055(5) 0.044(5) -0.002(5) -0.007(5) -0.006(5)
O61 0.066(5) 0.064(5) 0.044(5) -0.007(5) -0.004(5) -0.012(4)
O62 0.059(6) 0.052(6) 0.044(4) -0.003(5) -0.002(5) -0.002(5)
N61 0.059(4) 0.058(4) 0.043(4) -0.005(4) -0.005(4) -0.006(3)
C71 0.055(5) 0.053(5) 0.044(4) 0.006(4) 0.001(4) 0.000(3)
O71 0.072(4) 0.071(4) 0.049(4) -0.020(3) -0.010(4) -0.017(3)
O72 0.066(4) 0.070(5) 0.032(3) -0.001(3) 0.002(4) -0.011(4)
N71 0.057(4) 0.058(4) 0.041(3) -0.005(3) -0.006(4) -0.009(3)
C81 0.058(6) 0.052(6) 0.044(4) -0.002(5) -0.004(5) -0.003(6)
O81 0.057(6) 0.054(6) 0.043(5) -0.002(5) -0.003(5) -0.005(5)
O82 0.062(5) 0.063(5) 0.041(5) -0.007(4) -0.007(5) -0.011(4)
N81 0.059(4) 0.057(4) 0.044(4) -0.005(4) -0.005(4) -0.006(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 O54 2.148(5) 1_455 ?
Na1 O33 2.169(5) . ?
Na1 O44 2.216(6) 4_646 ?
Na1 O34 2.219(5) . ?
Na1 O43 2.224(6) 4_646 ?
Na1 O53 2.226(5) 1_455 ?
Cr1 O32 2.061(5) . ?
Cr1 O51 2.063(5) . ?
Cr1 O52 2.071(5) . ?
Cr1 O41 2.072(5) . ?
Cr1 O42 2.075(5) . ?
Cr1 O31 2.096(5) . ?
C1 C2 1.498(8) . ?
C1 S1 1.813(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.826(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.338(8) . ?
C3 S3 1.749(6) . ?
C3 S2 1.753(6) . ?
C4 S1 1.745(6) . ?
C4 S4 1.763(6) . ?
C5 C6 1.363(8) . ?
C5 S4 1.734(6) . ?
C5 S3 1.756(6) . ?
C6 S5 1.732(6) . ?
C6 S6 1.751(6) . ?
C7 C8 1.348(8) . ?
C7 S8 1.747(6) . ?
C7 S5 1.750(6) . ?
C8 S7 1.750(6) . ?
C8 S6 1.757(6) . ?
C9 C10 1.519(8) . ?
C9 S7 1.817(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.808(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.498(10) . ?
C11 S11 1.811(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.814(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.348(8) . ?
C13 S13 1.738(6) . ?
C13 S12 1.742(6) . ?
C14 S14 1.746(6) . ?
C14 S11 1.747(6) . ?
C15 C16 1.353(8) . ?
C15 S13 1.740(6) . ?
C15 S14 1.745(6) . ?
C16 S15 1.735(6) . ?
C16 S16 1.736(6) . ?
C17 C18 1.356(9) . ?
C17 S15 1.730(6) . ?
C17 S18 1.751(6) . ?
C18 S16 1.735(6) . ?
C18 S17 1.749(6) . ?
C19 C20 1.526(10) . ?
C19 S17 1.767(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.804(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.517(10) . ?
C21 S21 1.809(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S22 1.794(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.342(9) . ?
C23 S22 1.738(7) . ?
C23 S23 1.740(6) . ?
C24 S24 1.748(6) . ?
C24 S21 1.755(6) . ?
C25 C26 1.372(9) . ?
C25 S23 1.723(6) . ?
C25 S24 1.727(6) . ?
C26 S26 1.722(7) . ?
C26 S25 1.739(6) . ?
C27 C28 1.334(9) . ?
C27 S28 1.751(6) . ?
C27 S25 1.757(6) . ?
C28 S27 1.733(7) . ?
C28 S26 1.750(6) . ?
C29 C30 1.344(11) . ?
C29 S27 1.734(8) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 S28 1.757(9) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O31 1.239(8) . ?
C31 O34 1.251(8) . ?
C31 C32 1.558(9) . ?
C32 O33 1.248(8) . ?
C32 O32 1.277(8) . ?
C41 O44 1.231(9) . ?
C41 O41 1.277(9) . ?
C41 C42 1.570(9) . ?
C41 Na1 2.946(8) 4_656 ?
C42 O43 1.235(9) . ?
C42 O42 1.249(9) . ?
C42 Na1 2.966(8) 4_656 ?
O43 Cr11 2.224(6) 4_656 ?
O43 Na1 2.224(6) 4_656 ?
O44 Cr11 2.216(6) 4_656 ?
O44 Na1 2.216(6) 4_656 ?
C51 O54 1.249(8) . ?
C51 O51 1.255(8) . ?
C51 C52 1.565(9) . ?
C51 Na1 2.908(7) 1_655 ?
C52 O53 1.237(8) . ?
C52 O52 1.282(8) . ?
C52 Na1 2.930(8) 1_655 ?
O53 Cr11 2.226(5) 1_655 ?
O53 Na1 2.226(5) 1_655 ?
O54 Cr11 2.148(5) 1_655 ?
O54 Na1 2.148(5) 1_655 ?
C61 N61 1.439(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O61 N61 1.247(10) . ?
O62 N61 1.227(10) . ?
C71 N71 1.440(9) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
O71 N71 1.243(9) . ?
O72 N71 1.232(9) . ?
C81 N81 1.433(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O81 N81 1.242(10) . ?
O82 N81 1.236(11) . ?

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
O54 Na1 O33 93.2(2) 1_455 . ?
O54 Na1 O44 89.78(19) 1_455 4_646 ?
O33 Na1 O44 98.85(19) . 4_646 ?
O54 Na1 O34 168.3(2) 1_455 . ?
O33 Na1 O34 76.52(18) . . ?
O44 Na1 O34 97.23(19) 4_646 . ?
O54 Na1 O43 88.4(2) 1_455 4_646 ?
O33 Na1 O43 173.75(19) . 4_646 ?
O44 Na1 O43 75.10(18) 4_646 4_646 ?
O34 Na1 O43 102.43(19) . 4_646 ?
O54 Na1 O53 76.89(18) 1_455 1_455 ?
O33 Na1 O53 89.31(19) . 1_455 ?
O44 Na1 O53 164.8(2) 4_646 1_455 ?
O34 Na1 O53 97.15(18) . 1_455 ?
O43 Na1 O53 96.94(18) 4_646 1_455 ?
O32 Cr1 O51 91.64(19) . . ?
O32 Cr1 O52 170.2(2) . . ?
O51 Cr1 O52 80.08(19) . . ?
O32 Cr1 O41 91.15(19) . . ?
O51 Cr1 O41 176.9(2) . . ?
O52 Cr1 O41 97.27(19) . . ?
O32 Cr1 O42 92.3(2) . . ?
O51 Cr1 O42 98.8(2) . . ?
O52 Cr1 O42 94.2(2) . . ?
O41 Cr1 O42 79.7(2) . . ?
O32 Cr1 O31 80.52(19) . . ?
O51 Cr1 O31 89.0(2) . . ?
O52 Cr1 O31 93.95(19) . . ?
O41 Cr1 O31 92.83(19) . . ?
O42 Cr1 O31 169.5(2) . . ?
C2 C1 S1 113.1(4) . . ?
C2 C1 H1A 109.0 . . ?
S1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C1 C2 S2 113.1(4) . . ?
C1 C2 H2A 109.0 . . ?
S2 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
S2 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 S3 117.6(4) . . ?
C4 C3 S2 128.2(4) . . ?
S3 C3 S2 114.1(3) . . ?
C3 C4 S1 129.5(4) . . ?
C3 C4 S4 116.9(4) . . ?
S1 C4 S4 113.6(3) . . ?
C6 C5 S4 123.0(5) . . ?
C6 C5 S3 121.8(5) . . ?
S4 C5 S3 115.2(3) . . ?
C5 C6 S5 122.9(5) . . ?
C5 C6 S6 122.0(5) . . ?
S5 C6 S6 115.1(3) . . ?
C8 C7 S8 128.7(5) . . ?
C8 C7 S5 117.2(4) . . ?
S8 C7 S5 114.0(3) . . ?
C7 C8 S7 129.1(5) . . ?
C7 C8 S6 116.7(4) . . ?
S7 C8 S6 114.2(3) . . ?
C10 C9 S7 114.0(4) . . ?
C10 C9 H9A 108.8 . . ?
S7 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
S7 C9 H9B 108.8 . . ?
H9A C9 H9B 107.6 . . ?
C9 C10 S8 112.5(4) . . ?
C9 C10 H10A 109.1 . . ?
S8 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
S8 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C4 S1 C1 100.1(3) . . ?
C3 S2 C2 100.7(3) . . ?
C3 S3 C5 95.0(3) . . ?
C5 S4 C4 95.3(3) . . ?
C6 S5 C7 95.5(3) . . ?
C6 S6 C8 95.1(3) . . ?
C8 S7 C9 99.9(3) . . ?
C7 S8 C10 101.4(3) . . ?
C12 C11 S11 112.8(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 115.6(5) . . ?
C11 C12 H12A 108.4 . . ?
S12 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
S12 C12 H12B 108.4 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 S13 116.9(5) . . ?
C14 C13 S12 129.9(5) . . ?
S13 C13 S12 113.2(4) . . ?
C13 C14 S14 117.1(5) . . ?
C13 C14 S11 126.1(5) . . ?
S14 C14 S11 116.8(3) . . ?
C16 C15 S13 120.9(5) . . ?
C16 C15 S14 124.7(5) . . ?
S13 C15 S14 114.4(3) . . ?
C15 C16 S15 124.7(5) . . ?
C15 C16 S16 120.0(5) . . ?
S15 C16 S16 115.3(3) . . ?
C18 C17 S15 117.7(5) . . ?
C18 C17 S18 126.9(5) . . ?
S15 C17 S18 115.4(4) . . ?
C17 C18 S16 116.4(5) . . ?
C17 C18 S17 130.1(5) . . ?
S16 C18 S17 113.5(4) . . ?
C20 C19 S17 116.0(5) . . ?
C20 C19 H19A 108.3 . . ?
S17 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
S17 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 S18 114.1(5) . . ?
C19 C20 H20A 108.7 . . ?
S18 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
S18 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C14 S11 C11 99.2(3) . . ?
C13 S12 C12 102.7(3) . . ?
C13 S13 C15 96.0(3) . . ?
C15 S14 C14 95.5(3) . . ?
C17 S15 C16 95.1(3) . . ?
C18 S16 C16 95.5(3) . . ?
C18 S17 C19 101.9(3) . . ?
C17 S18 C20 101.0(3) . . ?
C22 C21 S21 114.5(4) . . ?
C22 C21 H21A 108.6 . . ?
S21 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
S21 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 S22 113.5(5) . . ?
C21 C22 H22A 108.9 . . ?
S22 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
S22 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 S22 127.8(5) . . ?
C24 C23 S23 116.0(5) . . ?
S22 C23 S23 116.1(4) . . ?
C23 C24 S24 117.7(5) . . ?
C23 C24 S21 128.8(5) . . ?
S24 C24 S21 113.5(4) . . ?
C26 C25 S23 120.0(5) . . ?
C26 C25 S24 124.4(5) . . ?
S23 C25 S24 115.6(4) . . ?
C25 C26 S26 121.9(5) . . ?
C25 C26 S25 123.2(5) . . ?
S26 C26 S25 114.9(4) . . ?
C28 C27 S28 127.7(5) . . ?
C28 C27 S25 117.5(5) . . ?
S28 C27 S25 114.8(4) . . ?
C27 C28 S27 130.2(5) . . ?
C27 C28 S26 116.2(5) . . ?
S27 C28 S26 113.6(4) . . ?
C30 C29 S27 124.7(7) . . ?
C30 C29 H29A 106.2 . . ?
S27 C29 H29A 106.2 . . ?
C30 C29 H29B 106.2 . . ?
S27 C29 H29B 106.2 . . ?
H29A C29 H29B 106.4 . . ?
C29 C30 S28 129.3(7) . . ?
C29 C30 H30A 104.9 . . ?
S28 C30 H30A 104.9 . . ?
C29 C30 H30B 104.9 . . ?
S28 C30 H30B 104.9 . . ?
H30A C30 H30B 105.8 . . ?
C24 S21 C21 102.7(3) . . ?
C23 S22 C22 100.2(3) . . ?
C25 S23 C23 95.8(3) . . ?
C25 S24 C24 94.7(3) . . ?
C26 S25 C27 94.9(3) . . ?
C26 S26 C28 96.0(3) . . ?
C28 S27 C29 102.7(4) . . ?
C27 S28 C30 100.4(4) . . ?
O31 C31 O34 127.5(6) . . ?
O31 C31 C32 116.3(6) . . ?
O34 C31 C32 116.2(6) . . ?
O33 C32 O32 123.9(6) . . ?
O33 C32 C31 119.1(6) . . ?
O32 C32 C31 117.0(6) . . ?
C31 O31 Cr1 113.5(4) . . ?
C32 O32 Cr1 112.7(4) . . ?
C32 O33 Na1 113.5(4) . . ?
C31 O34 Na1 113.6(4) . . ?
O44 C41 O41 126.7(6) . . ?
O44 C41 C42 118.4(6) . . ?
O41 C41 C42 114.8(6) . . ?
O43 C42 O42 127.4(7) . . ?
O43 C42 C41 116.5(7) . . ?
O42 C42 C41 116.1(6) . . ?
C41 O41 Cr1 114.3(4) . . ?
C42 O42 Cr1 114.3(4) . . ?
C42 O43 Cr11 115.1(5) . 4_656 ?
C42 O43 Na1 115.1(5) . 4_656 ?
C41 O44 Cr11 114.4(4) . 4_656 ?
C41 O44 Na1 114.4(4) . 4_656 ?
O54 C51 O51 127.0(6) . . ?
O54 C51 C52 117.1(6) . . ?
O51 C51 C52 115.8(6) . . ?
O53 C52 O52 126.5(6) . . ?
O53 C52 C51 118.3(6) . . ?
O52 C52 C51 115.2(6) . . ?
C51 O51 Cr1 113.7(4) . . ?
C52 O52 Cr1 113.1(4) . . ?
C52 O53 Cr11 112.4(4) . 1_655 ?
C52 O53 Na1 112.4(4) . 1_655 ?
C51 O54 Cr11 115.2(4) . 1_655 ?
C51 O54 Na1 115.2(4) . 1_655 ?
N61 C61 H61A 109.5 . . ?
N61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N61 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O62 N61 O61 118.7(13) . . ?
O62 N61 C61 120.9(12) . . ?
O61 N61 C61 120.4(12) . . ?
N71 C71 H71A 109.5 . . ?
N71 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N71 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O72 N71 O71 119.8(9) . . ?
O72 N71 C71 119.8(8) . . ?
O71 N71 C71 120.3(9) . . ?
N81 C81 H81A 109.5 . . ?
N81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O82 N81 O81 117.2(14) . . ?
O82 N81 C81 122.5(13) . . ?
O81 N81 C81 119.1(13) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.101

# Attachment 'B920224B_final_II.cif'

data_2009src0546n
_database_code_depnum_ccdc_archive 'CCDC 753881'
#TrackingRef 'B920224B_final_II.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H27 Cr N Na O14 S24'
_chemical_formula_weight         1554.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.4406(4)
_cell_length_b                   14.5752(7)
_cell_length_c                   18.1024(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.020(3)
_cell_angle_gamma                90.00
_cell_volume                     2747.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5942
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       needle
_exptl_crystal_colour            'dark brown'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1574
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8140
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Parameter refinement on 22468 reflections reduced R(int) from 0.1498 to 0.0906
Ratio of minimum to maximum apparent transmission: 0.775516
The given Tmin and Tmax were generated using the SHELX SIZE command
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator  '10cm confocal mirrors'
_diffrn_measurement_device_type  
'Bruker-Nonius APEX II CCD camera on \k-goniostat'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25823
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10843
_reflns_number_gt                7392
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement       
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
There are symmetry problems with this structure. The BEDT-TTF molecules
exhibit additional (a-glide) symmetry. Unfortuantely, this additional
symmetry is not quite possible with the oxalate layer, due to the
alternating metal cations (chromium and sodium). The oxalate layers are
inherently chiral, but in this system both exist, hence the Flack parameter
of 0.48(7), suggesting close to a racemic mixture.
Becuase the system would like to be in the higher symemtry system, some of
the thermal parameters are not great and due to this a loose global
thermal restraint was employed (DELU). Also the SAME command was used on
each of the BEDT-TTF molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0020P)^2^+43.7198P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(7)
_refine_ls_number_reflns         10843
_refine_ls_number_parameters     705
_refine_ls_number_restraints     626
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2191
_refine_ls_wR_factor_gt          0.1898
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_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
Na1 Na 0.7961(5) 1.2729(4) 0.5093(3) 0.0135(12) Uani 1 1 d U . .
Cr1 Cr 0.6991(2) 0.9000(2) 0.49301(16) 0.0220(6) Uani 1 1 d U . .
C1 C 0.0980(14) 0.5947(9) -0.3193(7) 0.026(3) Uani 1 1 d DU . .
H1A H 0.0743 0.6245 -0.3674 0.031 Uiso 1 1 calc R . .
H1B H 0.1702 0.5525 -0.3268 0.031 Uiso 1 1 calc R . .
C2 C -0.0136(13) 0.5387(10) -0.2984(7) 0.024(3) Uani 1 1 d DU . .
H2A H -0.0412 0.4989 -0.3409 0.028 Uiso 1 1 calc R . .
H2B H -0.0856 0.5808 -0.2900 0.028 Uiso 1 1 calc R . .
C3 C 0.1012(13) 0.5407(9) -0.1572(7) 0.026(3) Uani 1 1 d DU . .
C4 C 0.1585(14) 0.6222(10) -0.1722(7) 0.028(3) Uani 1 1 d DU . .
C5 C 0.2211(13) 0.5877(10) -0.0353(7) 0.027(2) Uani 1 1 d DU . .
C6 C 0.2783(14) 0.5870(10) 0.0361(7) 0.030(3) Uani 1 1 d DU . .
C7 C 0.4048(13) 0.6291(9) 0.1584(7) 0.021(2) Uani 1 1 d DU . .
C8 C 0.3514(13) 0.5505(9) 0.1727(6) 0.021(2) Uani 1 1 d DU . .
C9 C 0.4095(14) 0.5777(11) 0.3215(8) 0.033(3) Uani 1 1 d DU . .
H9A H 0.3377 0.6211 0.3269 0.040 Uiso 1 1 calc R . .
H9B H 0.4311 0.5494 0.3705 0.040 Uiso 1 1 calc R . .
C10 C 0.5226(13) 0.6298(11) 0.2990(8) 0.032(3) Uani 1 1 d DU . .
H10A H 0.5908 0.5855 0.2885 0.038 Uiso 1 1 calc R . .
H10B H 0.5557 0.6680 0.3413 0.038 Uiso 1 1 calc R . .
S1 S 0.1545(4) 0.6820(3) -0.2550(3) 0.0333(11) Uani 1 1 d DU . .
S2 S 0.0145(4) 0.4686(3) -0.2188(3) 0.0318(11) Uani 1 1 d DU . .
S3 S 0.1195(4) 0.4973(3) -0.0669(2) 0.0313(11) Uani 1 1 d DU . .
S4 S 0.2434(4) 0.6760(3) -0.0956(3) 0.0340(11) Uani 1 1 d DU . .
S5 S 0.3819(4) 0.6733(3) 0.0680(3) 0.0344(12) Uani 1 1 d DU . .
S6 S 0.2605(4) 0.4962(3) 0.0990(3) 0.0334(11) Uani 1 1 d DU . .
S7 S 0.3567(4) 0.4887(4) 0.2564(3) 0.0368(12) Uani 1 1 d DU . .
S8 S 0.4930(4) 0.7038(3) 0.2186(3) 0.0377(12) Uani 1 1 d DU . .
C11 C 0.9902(10) 0.6908(9) 0.2953(7) 0.023(2) Uani 1 1 d DU . .
H11A H 0.9828 0.6886 0.3495 0.028 Uiso 1 1 calc R . .
H11B H 1.0181 0.6292 0.2799 0.028 Uiso 1 1 calc R . .
C12 C 1.0951(10) 0.7584(8) 0.2801(6) 0.020(2) Uani 1 1 d DU . .
H12A H 1.1710 0.7466 0.3146 0.024 Uiso 1 1 calc R . .
H12B H 1.0646 0.8214 0.2893 0.024 Uiso 1 1 calc R . .
C13 C 0.9948(10) 0.7367(13) 0.1364(6) 0.026(3) Uani 1 1 d DU . .
C14 C 0.8759(11) 0.7260(14) 0.1615(6) 0.029(3) Uani 1 1 d DU . .
C15 C 0.8415(11) 0.7267(14) 0.0191(7) 0.028(3) Uani 1 1 d DU . .
C16 C 0.7879(10) 0.7300(12) -0.0539(6) 0.022(3) Uani 1 1 d DU . .
C17 C 0.6315(10) 0.7311(11) -0.1705(6) 0.018(2) Uani 1 1 d DU . .
C18 C 0.7459(10) 0.7382(10) -0.1969(6) 0.018(2) Uani 1 1 d DU . .
C19 C 0.6424(11) 0.7068(10) -0.3352(7) 0.020(3) Uani 1 1 d DU . .
H19A H 0.6473 0.7136 -0.3893 0.024 Uiso 1 1 calc R . .
H19B H 0.6396 0.6404 -0.3240 0.024 Uiso 1 1 calc R . .
C20 C 0.5225(11) 0.7501(12) -0.3133(7) 0.025(3) Uani 1 1 d DU . .
H20A H 0.4509 0.7303 -0.3485 0.030 Uiso 1 1 calc R . .
H20B H 0.5309 0.8175 -0.3181 0.030 Uiso 1 1 calc R . .
S11 S 0.8344(4) 0.7116(4) 0.2520(2) 0.0340(12) Uani 1 1 d DU . .
S12 S 1.1412(3) 0.7507(3) 0.1867(2) 0.0254(9) Uani 1 1 d DU . .
S13 S 1.0042(3) 0.7427(4) 0.0405(2) 0.0302(11) Uani 1 1 d DU . .
S14 S 0.7496(4) 0.7136(4) 0.0923(2) 0.0306(11) Uani 1 1 d DU . .
S15 S 0.6249(3) 0.7175(4) -0.0748(2) 0.0268(10) Uani 1 1 d DU . .
S16 S 0.8791(4) 0.7426(4) -0.1300(2) 0.0336(12) Uani 1 1 d DU . .
S17 S 0.7853(3) 0.7557(3) -0.2885(2) 0.0246(10) Uani 1 1 d DU . .
S18 S 0.4810(3) 0.7238(3) -0.2197(2) 0.0238(9) Uani 1 1 d DU . .
C21 C 0.8596(11) 0.4521(13) 0.3386(8) 0.034(3) Uani 1 1 d DU . .
H21A H 0.8635 0.5199 0.3356 0.041 Uiso 1 1 calc R . .
H21B H 0.8543 0.4357 0.3913 0.041 Uiso 1 1 calc R . .
C22 C 0.9820(12) 0.4142(15) 0.3133(7) 0.036(4) Uani 1 1 d DU . .
H22A H 0.9767 0.3465 0.3150 0.043 Uiso 1 1 calc R . .
H22B H 1.0526 0.4331 0.3494 0.043 Uiso 1 1 calc R . .
C23 C 0.8760(10) 0.4428(12) 0.1734(7) 0.024(3) Uani 1 1 d DU . .
C24 C 0.7585(10) 0.4268(12) 0.1989(6) 0.026(3) Uani 1 1 d DU . .
C25 C 0.7200(11) 0.4446(13) 0.0572(7) 0.027(3) Uani 1 1 d DU . .
C26 C 0.6652(11) 0.4455(14) -0.0154(6) 0.028(3) Uani 1 1 d DU . .
C27 C 0.5140(10) 0.4378(11) -0.1334(7) 0.025(3) Uani 1 1 d DU . .
C28 C 0.6285(10) 0.4518(12) -0.1586(6) 0.024(3) Uani 1 1 d DU . .
C29 C 0.5264(11) 0.4437(14) -0.3023(8) 0.049(3) Uani 1 1 d DU . .
H29A H 0.5327 0.4771 -0.3495 0.059 Uiso 1 1 calc R . .
H29B H 0.5206 0.3776 -0.3147 0.059 Uiso 1 1 calc R . .
C30 C 0.4069(13) 0.4693(13) -0.2738(8) 0.052(3) Uani 1 1 d DU . .
H30A H 0.3376 0.4503 -0.3108 0.062 Uiso 1 1 calc R . .
H30B H 0.4048 0.5371 -0.2716 0.062 Uiso 1 1 calc R . .
S21 S 0.7154(3) 0.4147(3) 0.2886(2) 0.0226(9) Uani 1 1 d DU . .
S22 S 1.0248(3) 0.4464(3) 0.2230(2) 0.0264(10) Uani 1 1 d DU . .
S23 S 0.8842(4) 0.4561(4) 0.0777(2) 0.0276(10) Uani 1 1 d DU . .
S24 S 0.6282(3) 0.4312(3) 0.1303(2) 0.0245(10) Uani 1 1 d DU . .
S25 S 0.5036(3) 0.4344(3) -0.0379(2) 0.0298(10) Uani 1 1 d DU . .
S26 S 0.7593(4) 0.4604(3) -0.0907(2) 0.0259(10) Uani 1 1 d DU . .
S27 S 0.6723(4) 0.4602(4) -0.2494(3) 0.0374(12) Uani 1 1 d DU . .
S28 S 0.3656(4) 0.4267(3) -0.1846(2) 0.0306(11) Uani 1 1 d DU . .
C31 C 0.7925(14) 1.0685(10) 0.5361(9) 0.022(2) Uani 1 1 d U . .
C32 C 0.6943(14) 1.0854(10) 0.4679(9) 0.022(2) Uani 1 1 d U . .
O31 O 0.8006(9) 0.9867(7) 0.5562(6) 0.0216(19) Uani 1 1 d U . .
O32 O 0.6339(10) 1.0139(7) 0.4443(6) 0.027(2) Uani 1 1 d U . .
O33 O 0.6810(10) 1.1628(7) 0.4407(7) 0.031(2) Uani 1 1 d U . .
O34 O 0.8495(10) 1.1358(7) 0.5629(6) 0.028(2) Uani 1 1 d U . .
C41 C 0.4664(13) 0.8238(10) 0.4495(8) 0.021(2) Uani 1 1 d U . .
C42 C 0.4518(12) 0.8746(10) 0.5227(8) 0.023(2) Uani 1 1 d U . .
O41 O 0.5810(9) 0.8214(8) 0.4278(6) 0.026(2) Uani 1 1 d U . .
O42 O 0.5550(8) 0.8979(7) 0.5592(5) 0.0235(19) Uani 1 1 d U . .
O43 O 0.3408(9) 0.8790(7) 0.5506(6) 0.024(2) Uani 1 1 d U . .
O44 O 0.3682(9) 0.7892(9) 0.4156(6) 0.034(3) Uani 1 1 d U . .
C51 C 0.9383(13) 0.8642(10) 0.4528(9) 0.024(2) Uani 1 1 d U . .
C52 C 0.9150(13) 0.8012(10) 0.5222(8) 0.022(2) Uani 1 1 d U . .
O51 O 0.8419(9) 0.8980(8) 0.4239(6) 0.029(2) Uani 1 1 d U . .
O52 O 0.8011(9) 0.7970(7) 0.5398(6) 0.025(2) Uani 1 1 d U . .
O53 O 1.0125(9) 0.7616(8) 0.5544(6) 0.031(2) Uani 1 1 d U . .
O54 O 1.0466(9) 0.8628(8) 0.4304(7) 0.032(2) Uani 1 1 d U . .
C61 C 0.8217(16) 0.5719(14) 0.5230(11) 0.044(4) Uani 1 1 d U . .
H61A H 0.8845 0.5348 0.4985 0.065 Uiso 1 1 calc R . .
H61B H 0.7755 0.5330 0.5564 0.065 Uiso 1 1 calc R . .
H61C H 0.8663 0.6210 0.5515 0.065 Uiso 1 1 calc R . .
N61 N 0.7330(13) 0.6111(11) 0.4688(9) 0.042(3) Uani 1 1 d U . .
O61 O 0.6208(10) 0.6078(9) 0.4839(7) 0.045(3) Uani 1 1 d U . .
O62 O 0.7726(10) 0.6447(9) 0.4148(7) 0.051(3) Uani 1 1 d U . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Na1 0.016(2) 0.016(3) 0.008(3) 0.005(2) -0.002(2) -0.002(2)
Cr1 0.0226(11) 0.0234(13) 0.0198(15) -0.0014(13) 0.0011(9) 0.0017(11)
C1 0.037(7) 0.020(6) 0.020(6) 0.005(5) -0.001(5) 0.006(6)
C2 0.042(7) 0.017(6) 0.011(6) 0.000(5) -0.006(5) 0.007(5)
C3 0.018(6) 0.025(7) 0.033(6) 0.005(5) -0.009(6) -0.002(5)
C4 0.018(6) 0.032(7) 0.034(6) 0.005(5) -0.005(6) -0.003(5)
C5 0.021(5) 0.038(6) 0.026(5) -0.008(4) 0.015(4) -0.019(5)
C6 0.024(5) 0.037(6) 0.031(5) -0.001(4) 0.009(4) -0.012(5)
C7 0.022(6) 0.018(6) 0.023(5) -0.004(4) 0.005(5) 0.004(5)
C8 0.018(6) 0.023(6) 0.024(5) -0.008(4) 0.010(5) -0.001(5)
C9 0.028(7) 0.044(8) 0.029(7) -0.002(5) 0.009(6) -0.003(6)
C10 0.026(6) 0.043(8) 0.025(7) 0.004(6) -0.002(5) -0.002(6)
S1 0.037(2) 0.023(2) 0.038(3) 0.013(2) -0.008(2) -0.0088(19)
S2 0.038(2) 0.030(3) 0.026(3) 0.012(2) -0.0074(18) -0.0067(19)
S3 0.043(2) 0.037(3) 0.015(2) 0.000(2) 0.0083(19) -0.018(2)
S4 0.038(2) 0.033(3) 0.032(3) -0.002(2) 0.008(2) -0.010(2)
S5 0.036(2) 0.037(3) 0.030(3) 0.000(2) 0.005(2) -0.016(2)
S6 0.045(2) 0.036(3) 0.020(2) -0.003(2) 0.0102(19) -0.020(2)
S7 0.032(2) 0.039(3) 0.037(3) 0.014(2) -0.0145(19) -0.008(2)
S8 0.042(2) 0.033(3) 0.035(3) 0.003(2) -0.014(2) -0.019(2)
C11 0.023(4) 0.024(4) 0.021(4) 0.006(4) -0.010(3) 0.000(3)
C12 0.026(5) 0.012(5) 0.019(5) 0.004(5) -0.010(4) 0.001(4)
C13 0.022(5) 0.048(9) 0.009(4) -0.010(6) 0.005(4) 0.010(6)
C14 0.024(5) 0.059(10) 0.005(4) -0.003(6) 0.003(4) 0.005(7)
C15 0.022(4) 0.041(6) 0.019(4) 0.000(5) -0.005(4) 0.000(5)
C16 0.021(5) 0.028(7) 0.018(4) -0.003(6) -0.002(4) 0.005(5)
C17 0.021(4) 0.016(6) 0.016(5) -0.001(5) 0.002(4) -0.009(5)
C18 0.020(4) 0.014(4) 0.020(4) -0.001(4) 0.002(3) 0.005(4)
C19 0.026(4) 0.020(4) 0.013(4) -0.006(4) 0.004(3) -0.001(4)
C20 0.022(5) 0.038(7) 0.014(5) -0.009(6) 0.000(5) -0.006(5)
S11 0.0218(17) 0.068(4) 0.011(2) 0.006(2) -0.0011(15) 0.008(2)
S12 0.0194(17) 0.030(2) 0.027(2) -0.004(2) 0.0002(15) 0.0025(17)
S13 0.0190(17) 0.053(3) 0.019(2) 0.003(2) 0.0025(14) 0.0006(19)
S14 0.0225(18) 0.051(3) 0.018(2) 0.003(2) 0.0000(15) -0.0006(19)
S15 0.0204(17) 0.044(3) 0.016(2) 0.005(2) 0.0039(15) -0.0016(18)
S16 0.0232(18) 0.056(3) 0.021(2) 0.000(2) 0.0010(16) 0.006(2)
S17 0.0209(17) 0.031(2) 0.022(2) -0.001(2) 0.0030(15) 0.0068(17)
S18 0.0221(17) 0.032(2) 0.018(2) 0.0009(19) 0.0020(15) -0.0017(17)
C21 0.023(5) 0.059(10) 0.021(6) -0.003(7) 0.003(4) -0.008(6)
C22 0.021(5) 0.062(10) 0.027(6) 0.006(7) 0.008(5) 0.000(6)
C23 0.012(4) 0.035(8) 0.024(5) 0.013(6) 0.002(4) 0.007(6)
C24 0.017(4) 0.039(8) 0.022(5) 0.008(6) 0.002(4) 0.011(5)
C25 0.026(5) 0.034(6) 0.020(4) 0.002(6) 0.001(4) -0.006(5)
C26 0.024(5) 0.040(7) 0.019(5) 0.004(6) -0.001(4) -0.002(6)
C27 0.024(5) 0.021(7) 0.028(5) 0.009(6) -0.004(4) 0.004(6)
C28 0.023(5) 0.028(7) 0.020(5) 0.020(6) -0.006(4) -0.006(6)
C29 0.041(6) 0.079(9) 0.028(6) -0.003(7) -0.001(4) -0.008(7)
C30 0.047(4) 0.066(5) 0.042(4) 0.002(4) -0.004(4) -0.001(4)
S21 0.0234(17) 0.030(2) 0.014(2) 0.0029(19) 0.0031(15) -0.0003(17)
S22 0.0157(16) 0.044(3) 0.019(2) 0.001(2) 0.0000(14) 0.0030(18)
S23 0.0249(18) 0.040(3) 0.018(2) -0.002(2) -0.0008(15) -0.0030(18)
S24 0.0186(16) 0.038(3) 0.017(2) 0.001(2) 0.0016(14) 0.0023(17)
S25 0.0243(18) 0.044(3) 0.020(2) 0.000(2) -0.0003(15) 0.0073(19)
S26 0.0244(17) 0.039(3) 0.014(2) 0.000(2) -0.0036(14) -0.0002(18)
S27 0.028(2) 0.061(4) 0.023(2) 0.009(3) 0.0022(17) 0.003(2)
S28 0.0228(18) 0.045(3) 0.023(2) 0.001(2) -0.0037(15) 0.0071(19)
C31 0.025(4) 0.019(4) 0.022(5) 0.003(4) 0.002(4) 0.006(4)
C32 0.028(5) 0.018(4) 0.020(5) 0.002(4) 0.000(4) -0.001(4)
O31 0.025(4) 0.021(4) 0.018(4) 0.003(3) -0.007(3) 0.007(3)
O32 0.030(5) 0.024(4) 0.027(5) -0.006(4) -0.002(4) 0.001(3)
O33 0.038(5) 0.023(4) 0.031(5) 0.001(4) -0.013(4) -0.007(4)
O34 0.031(5) 0.026(4) 0.027(5) -0.002(4) -0.006(4) 0.010(4)
C41 0.023(4) 0.028(5) 0.012(4) -0.003(4) -0.001(4) -0.002(4)
C42 0.022(4) 0.025(5) 0.021(5) -0.010(4) 0.004(4) 0.006(4)
O41 0.024(4) 0.038(5) 0.015(4) -0.008(4) -0.003(3) 0.000(4)
O42 0.028(4) 0.025(5) 0.017(4) -0.009(4) 0.000(3) -0.004(4)
O43 0.026(4) 0.027(5) 0.021(5) 0.005(4) 0.003(4) 0.014(4)
O44 0.029(4) 0.051(6) 0.022(5) -0.012(5) -0.006(4) 0.005(4)
C51 0.022(4) 0.028(5) 0.024(5) 0.006(4) 0.007(4) -0.005(4)
C52 0.026(4) 0.022(5) 0.017(5) -0.002(4) 0.005(4) 0.005(4)
O51 0.027(4) 0.034(5) 0.025(5) 0.001(4) 0.000(3) 0.000(4)
O52 0.030(4) 0.027(4) 0.018(5) 0.002(4) -0.002(3) -0.006(4)
O53 0.035(5) 0.032(5) 0.025(5) -0.003(4) 0.001(4) 0.007(4)
O54 0.028(4) 0.039(6) 0.031(6) 0.003(4) 0.014(4) 0.000(4)
C61 0.038(8) 0.050(10) 0.041(9) -0.007(7) -0.010(8) -0.003(8)
N61 0.043(6) 0.049(7) 0.035(6) -0.008(5) 0.008(5) 0.008(6)
O61 0.032(5) 0.046(7) 0.055(7) 0.004(6) -0.012(5) -0.008(5)
O62 0.045(6) 0.066(8) 0.042(6) -0.003(5) 0.001(5) 0.007(5)

_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
Na1 O34 2.273(11) . ?
Na1 O44 2.275(13) 2_656 ?
Na1 O33 2.313(11) . ?
Na1 O54 2.314(12) 2_756 ?
Na1 O43 2.322(11) 2_656 ?
Na1 O53 2.382(12) 2_756 ?
Na1 C41 2.983(15) 2_656 ?
Na1 C42 3.004(14) 2_656 ?
Na1 C32 3.008(15) . ?
Na1 C31 3.019(15) . ?
Na1 C51 3.108(14) 2_756 ?
Cr1 O31 1.964(10) . ?
Cr1 O32 1.978(11) . ?
Cr1 O42 1.989(10) . ?
Cr1 O52 1.994(11) . ?
Cr1 O41 2.005(10) . ?
Cr1 O51 2.012(11) . ?
C1 C2 1.492(15) . ?
C1 S1 1.796(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.775(12) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.365(15) . ?
C3 S2 1.739(11) . ?
C3 S3 1.752(12) . ?
C4 S1 1.731(13) . ?
C4 S4 1.775(12) . ?
C5 C6 1.386(11) . ?
C5 S4 1.714(13) . ?
C5 S3 1.762(12) . ?
C6 S5 1.731(12) . ?
C6 S6 1.765(13) . ?
C7 C8 1.308(15) . ?
C7 S8 1.754(11) . ?
C7 S5 1.760(12) . ?
C8 S7 1.760(12) . ?
C8 S6 1.769(11) . ?
C9 C10 1.485(15) . ?
C9 S7 1.812(13) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.821(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.513(14) . ?
C11 S11 1.782(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.793(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.359(15) . ?
C13 S12 1.736(11) . ?
C13 S13 1.748(12) . ?
C14 S11 1.736(12) . ?
C14 S14 1.763(11) . ?
C15 C16 1.400(11) . ?
C15 S14 1.700(13) . ?
C15 S13 1.732(11) . ?
C16 S15 1.727(11) . ?
C16 S16 1.738(12) . ?
C17 C18 1.322(14) . ?
C17 S15 1.750(12) . ?
C17 S18 1.754(10) . ?
C18 S17 1.755(12) . ?
C18 S16 1.779(11) . ?
C19 C20 1.480(15) . ?
C19 S17 1.809(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.821(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.492(15) . ?
C21 S21 1.787(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S22 1.788(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.361(15) . ?
C23 S22 1.741(10) . ?
C23 S23 1.750(12) . ?
C24 S21 1.724(12) . ?
C24 S24 1.778(11) . ?
C25 C26 1.396(11) . ?
C25 S24 1.699(12) . ?
C25 S23 1.736(11) . ?
C26 S25 1.715(11) . ?
C26 S26 1.749(12) . ?
C27 C28 1.325(15) . ?
C27 S25 1.740(12) . ?
C27 S28 1.756(11) . ?
C28 S27 1.741(12) . ?
C28 S26 1.777(10) . ?
C29 C30 1.432(14) . ?
C29 S27 1.758(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 S28 1.810(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 O34 1.230(17) . ?
C31 O31 1.248(16) . ?
C31 C32 1.567(14) . ?
C32 O33 1.236(17) . ?
C32 O32 1.276(17) . ?
C41 O44 1.263(16) . ?
C41 O41 1.285(16) . ?
C41 C42 1.54(2) . ?
C41 Na1 2.983(14) 2_646 ?
C42 O42 1.269(16) . ?
C42 O43 1.298(15) . ?
C42 Na1 3.004(14) 2_646 ?
O43 Na1 2.322(11) 2_646 ?
O44 Na1 2.275(13) 2_646 ?
C51 O51 1.207(16) . ?
C51 O54 1.227(16) . ?
C51 C52 1.59(2) . ?
C51 Na1 3.108(14) 2_746 ?
C52 O52 1.254(16) . ?
C52 O53 1.274(16) . ?
O53 Na1 2.382(12) 2_746 ?
O54 Na1 2.314(12) 2_746 ?
C61 N61 1.421(19) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
N61 O62 1.193(17) . ?
N61 O61 1.222(16) . ?

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
O34 Na1 O44 90.5(5) . 2_656 ?
O34 Na1 O33 73.9(4) . . ?
O44 Na1 O33 90.5(5) 2_656 . ?
O34 Na1 O54 98.7(4) . 2_756 ?
O44 Na1 O54 101.5(5) 2_656 2_756 ?
O33 Na1 O54 166.1(5) . 2_756 ?
O34 Na1 O43 155.4(4) . 2_656 ?
O44 Na1 O43 75.2(4) 2_656 2_656 ?
O33 Na1 O43 86.1(4) . 2_656 ?
O54 Na1 O43 103.6(4) 2_756 2_656 ?
O34 Na1 O53 87.6(4) . 2_756 ?
O44 Na1 O53 171.9(5) 2_656 2_756 ?
O33 Na1 O53 96.6(5) . 2_756 ?
O54 Na1 O53 71.0(4) 2_756 2_756 ?
O43 Na1 O53 109.2(4) 2_656 2_756 ?
O34 Na1 C41 108.3(4) . 2_656 ?
O44 Na1 C41 23.2(4) 2_656 2_656 ?
O33 Na1 C41 81.7(4) . 2_656 ?
O54 Na1 C41 112.1(4) 2_756 2_656 ?
O43 Na1 C41 53.5(4) 2_656 2_656 ?
O53 Na1 C41 162.7(4) 2_756 2_656 ?
O34 Na1 C42 134.3(4) . 2_656 ?
O44 Na1 C42 52.3(4) 2_656 2_656 ?
O33 Na1 C42 80.2(4) . 2_656 ?
O54 Na1 C42 112.6(5) 2_756 2_656 ?
O43 Na1 C42 24.1(3) 2_656 2_656 ?
O53 Na1 C42 133.0(4) 2_756 2_656 ?
C41 Na1 C42 29.7(4) 2_656 2_656 ?
O34 Na1 C32 51.7(4) . . ?
O44 Na1 C32 88.6(5) 2_656 . ?
O33 Na1 C32 22.3(4) . . ?
O54 Na1 C32 149.2(5) 2_756 . ?
O43 Na1 C32 107.1(4) 2_656 . ?
O53 Na1 C32 96.4(5) 2_756 . ?
C41 Na1 C32 88.5(4) 2_656 . ?
C42 Na1 C32 96.7(4) 2_656 . ?
O34 Na1 C31 21.5(4) . . ?
O44 Na1 C31 89.4(5) 2_656 . ?
O33 Na1 C31 52.4(4) . . ?
O54 Na1 C31 120.0(5) 2_756 . ?
O43 Na1 C31 135.9(4) 2_656 . ?
O53 Na1 C31 91.7(4) 2_756 . ?
C41 Na1 C31 100.6(4) 2_656 . ?
C42 Na1 C31 119.9(4) 2_656 . ?
C32 Na1 C31 30.1(3) . . ?
O34 Na1 C51 95.4(4) . 2_756 ?
O44 Na1 C51 121.4(5) 2_656 2_756 ?
O33 Na1 C51 146.8(5) . 2_756 ?
O54 Na1 C51 20.1(4) 2_756 2_756 ?
O43 Na1 C51 109.2(4) 2_656 2_756 ?
O53 Na1 C51 51.0(4) 2_756 2_756 ?
C41 Na1 C51 131.2(5) 2_656 2_756 ?
C42 Na1 C51 125.1(4) 2_656 2_756 ?
C32 Na1 C51 137.6(4) . 2_756 ?
C31 Na1 C51 114.1(4) . 2_756 ?
O31 Cr1 O32 82.8(4) . . ?
O31 Cr1 O42 93.4(4) . . ?
O32 Cr1 O42 91.7(5) . . ?
O31 Cr1 O52 89.2(4) . . ?
O32 Cr1 O52 167.9(4) . . ?
O42 Cr1 O52 97.9(5) . . ?
O31 Cr1 O41 174.0(4) . . ?
O32 Cr1 O41 92.2(5) . . ?
O42 Cr1 O41 83.4(4) . . ?
O52 Cr1 O41 96.2(5) . . ?
O31 Cr1 O51 88.7(5) . . ?
O32 Cr1 O51 89.0(5) . . ?
O42 Cr1 O51 177.8(5) . . ?
O52 Cr1 O51 81.7(5) . . ?
O41 Cr1 O51 94.5(5) . . ?
C2 C1 S1 116.8(10) . . ?
C2 C1 H1A 108.1 . . ?
S1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
S1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 S2 115.6(10) . . ?
C1 C2 H2A 108.4 . . ?
S2 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
S2 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 S2 127.9(10) . . ?
C4 C3 S3 118.6(9) . . ?
S2 C3 S3 113.4(7) . . ?
C3 C4 S1 128.7(9) . . ?
C3 C4 S4 115.5(9) . . ?
S1 C4 S4 115.7(7) . . ?
C6 C5 S4 122.1(7) . . ?
C6 C5 S3 120.5(7) . . ?
S4 C5 S3 117.5(7) . . ?
C5 C6 S5 121.6(8) . . ?
C5 C6 S6 123.4(7) . . ?
S5 C6 S6 114.9(7) . . ?
C8 C7 S8 129.3(10) . . ?
C8 C7 S5 118.2(9) . . ?
S8 C7 S5 112.4(7) . . ?
C7 C8 S7 129.0(9) . . ?
C7 C8 S6 117.2(9) . . ?
S7 C8 S6 113.8(7) . . ?
C10 C9 S7 113.5(11) . . ?
C10 C9 H9A 108.9 . . ?
S7 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
S7 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 S8 115.4(10) . . ?
C9 C10 H10A 108.4 . . ?
S8 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
S8 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C4 S1 C1 101.0(7) . . ?
C3 S2 C2 102.8(6) . . ?
C3 S3 C5 93.2(6) . . ?
C5 S4 C4 94.8(6) . . ?
C6 S5 C7 94.9(6) . . ?
C6 S6 C8 94.4(6) . . ?
C8 S7 C9 100.6(7) . . ?
C7 S8 C10 100.5(7) . . ?
C12 C11 S11 117.3(8) . . ?
C12 C11 H11A 108.0 . . ?
S11 C11 H11A 108.0 . . ?
C12 C11 H11B 108.0 . . ?
S11 C11 H11B 108.0 . . ?
H11A C11 H11B 107.2 . . ?
C11 C12 S12 112.1(8) . . ?
C11 C12 H12A 109.2 . . ?
S12 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
S12 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 S12 129.0(9) . . ?
C14 C13 S13 117.0(8) . . ?
S12 C13 S13 113.9(7) . . ?
C13 C14 S11 128.5(9) . . ?
C13 C14 S14 115.4(9) . . ?
S11 C14 S14 115.7(7) . . ?
C16 C15 S14 122.0(8) . . ?
C16 C15 S13 121.9(8) . . ?
S14 C15 S13 116.0(7) . . ?
C15 C16 S15 121.8(8) . . ?
C15 C16 S16 123.2(8) . . ?
S15 C16 S16 115.0(6) . . ?
C18 C17 S15 117.8(8) . . ?
C18 C17 S18 128.4(10) . . ?
S15 C17 S18 113.5(6) . . ?
C17 C18 S17 129.1(9) . . ?
C17 C18 S16 116.1(9) . . ?
S17 C18 S16 114.5(6) . . ?
C20 C19 S17 113.1(9) . . ?
C20 C19 H19A 109.0 . . ?
S17 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
S17 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 S18 114.8(10) . . ?
C19 C20 H20A 108.6 . . ?
S18 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
S18 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C14 S11 C11 98.9(6) . . ?
C13 S12 C12 102.5(5) . . ?
C15 S13 C13 95.3(6) . . ?
C15 S14 C14 96.1(5) . . ?
C16 S15 C17 95.6(5) . . ?
C16 S16 C18 95.2(5) . . ?
C18 S17 C19 98.3(6) . . ?
C17 S18 C20 101.3(6) . . ?
C22 C21 S21 116.2(11) . . ?
C22 C21 H21A 108.2 . . ?
S21 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
S21 C21 H21B 108.2 . . ?
H21A C21 H21B 107.4 . . ?
C21 C22 S22 117.2(11) . . ?
C21 C22 H22A 108.0 . . ?
S22 C22 H22A 108.0 . . ?
C21 C22 H22B 108.0 . . ?
S22 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C24 C23 S22 128.5(10) . . ?
C24 C23 S23 117.6(8) . . ?
S22 C23 S23 113.8(6) . . ?
C23 C24 S21 129.7(9) . . ?
C23 C24 S24 114.8(9) . . ?
S21 C24 S24 115.1(6) . . ?
C26 C25 S24 121.2(8) . . ?
C26 C25 S23 122.3(8) . . ?
S24 C25 S23 116.6(7) . . ?
C25 C26 S25 123.7(8) . . ?
C25 C26 S26 121.3(8) . . ?
S25 C26 S26 115.0(6) . . ?
C28 C27 S25 117.8(9) . . ?
C28 C27 S28 128.0(10) . . ?
S25 C27 S28 114.1(7) . . ?
C27 C28 S27 129.7(9) . . ?
C27 C28 S26 116.2(9) . . ?
S27 C28 S26 114.1(6) . . ?
C30 C29 S27 120.8(11) . . ?
C30 C29 H29A 107.1 . . ?
S27 C29 H29A 107.1 . . ?
C30 C29 H29B 107.1 . . ?
S27 C29 H29B 107.1 . . ?
H29A C29 H29B 106.8 . . ?
C29 C30 S28 120.0(11) . . ?
C29 C30 H30A 107.3 . . ?
S28 C30 H30A 107.3 . . ?
C29 C30 H30B 107.3 . . ?
S28 C30 H30B 107.3 . . ?
H30A C30 H30B 106.9 . . ?
C24 S21 C21 100.3(6) . . ?
C23 S22 C22 101.1(6) . . ?
C25 S23 C23 94.9(6) . . ?
C25 S24 C24 95.9(5) . . ?
C26 S25 C27 96.0(6) . . ?
C26 S26 C28 94.8(5) . . ?
C28 S27 C29 103.3(6) . . ?
C27 S28 C30 100.5(6) . . ?
O34 C31 O31 128.8(14) . . ?
O34 C31 C32 117.2(12) . . ?
O31 C31 C32 114.0(11) . . ?
O34 C31 Na1 42.7(7) . . ?
O31 C31 Na1 171.3(11) . . ?
C32 C31 Na1 74.5(7) . . ?
O33 C32 O32 125.0(14) . . ?
O33 C32 C31 120.4(12) . . ?
O32 C32 C31 114.6(11) . . ?
O33 C32 Na1 45.3(7) . . ?
O32 C32 Na1 169.4(10) . . ?
C31 C32 Na1 75.3(7) . . ?
C31 O31 Cr1 114.9(9) . . ?
C32 O32 Cr1 112.9(9) . . ?
C32 O33 Na1 112.3(10) . . ?
C31 O34 Na1 115.8(9) . . ?
O44 C41 O41 125.5(14) . . ?
O44 C41 C42 119.2(12) . . ?
O41 C41 C42 115.3(11) . . ?
O44 C41 Na1 45.1(7) . 2_646 ?
O41 C41 Na1 163.8(11) . 2_646 ?
C42 C41 Na1 75.9(7) . 2_646 ?
O42 C42 O43 122.2(13) . . ?
O42 C42 C41 116.5(11) . . ?
O43 C42 C41 120.3(12) . . ?
O42 C42 Na1 157.0(11) . 2_646 ?
O43 C42 Na1 47.0(7) . 2_646 ?
C41 C42 Na1 74.4(7) . 2_646 ?
C41 O41 Cr1 110.6(9) . . ?
C42 O42 Cr1 109.9(9) . . ?
C42 O43 Na1 108.9(9) . 2_646 ?
C41 O44 Na1 111.8(10) . 2_646 ?
O51 C51 O54 128.5(15) . . ?
O51 C51 C52 114.2(12) . . ?
O54 C51 C52 116.6(12) . . ?
O51 C51 Na1 167.1(11) . 2_746 ?
O54 C51 Na1 40.4(7) . 2_746 ?
C52 C51 Na1 76.2(7) . 2_746 ?
O52 C52 O53 127.1(14) . . ?
O52 C52 C51 115.4(11) . . ?
O53 C52 C51 117.5(12) . . ?
C51 O51 Cr1 111.6(10) . . ?
C52 O52 Cr1 110.1(9) . . ?
C52 O53 Na1 114.7(10) . 2_746 ?
C51 O54 Na1 119.5(10) . 2_746 ?
N61 C61 H61A 109.5 . . ?
N61 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N61 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O62 N61 O61 126.2(15) . . ?
O62 N61 C61 119.0(16) . . ?
O61 N61 C61 114.7(17) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.885
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.179