# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_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              
;
A molecular charge transfer salt 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 Horton'
'Shinichi Nakatsuji'
'Jun-ichi Yamada'

# Attachment 'Revised cif for I.cif'

data_2008src1206
_database_code_depnum_ccdc_archive 'CCDC 743467'

#Dr. L. Martin

#The system was a non-merohedral twin (180degrees about reciprocal
#vector 0 0 1) 56:44 ratio.
#As a result a general SIMU restraint was applied over the entire system.
#There is some pseudo-symmetry, with most of the stucture exhibiting an
#inversion centre, however it is broken by the specific distances of the
#oxalate anions from the 2 different cations.

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H26 Cl2 Cr Na O12 S24'
_chemical_formula_weight         1577.91

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.1071(9)
_cell_length_b                   9.3366(8)
_cell_length_c                   18.0884(18)
_cell_angle_alpha                81.534(6)
_cell_angle_beta                 76.253(4)
_cell_angle_gamma                67.954(5)
_cell_volume                     1381.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5534
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Plate
_exptl_crystal_colour            'Opaque Dark Brown'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             797
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8027
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission: 0.5636 0.7456
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 κ-goniostat'
_diffrn_measurement_method       'φ & ω 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            6311
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6311
_reflns_number_gt                5036
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0391P)²+17.7881P] where P=(Fo²+2Fc²)/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   0.07(12)
_refine_ls_number_reflns         6311
_refine_ls_number_parameters     725
_refine_ls_number_restraints     950
_refine_ls_R_factor_all          0.1426
_refine_ls_R_factor_gt           0.1096
_refine_ls_wR_factor_ref         0.2538
_refine_ls_wR_factor_gt          0.2306
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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
Cr1 Cr 1.0267(6) 0.6701(6) 0.2260(3) 0.0291(9) Uani 1 1 d U . .
Na1 Na 0.6671(12) 0.3022(11) 0.2278(6) 0.0195(16) Uani 1 1 d U . .
C1 C -0.278(4) 0.666(4) 1.0430(17) 0.031(2) Uani 0.66(5) 1 d PDU A 1
H1A H -0.3616 0.7681 1.0343 0.038 Uiso 0.66(5) 1 calc PR A 1
H1B H -0.2916 0.6412 1.0988 0.038 Uiso 0.66(5) 1 calc PR A 1
C2 C -0.110(4) 0.680(4) 1.0132(12) 0.030(2) Uani 0.66(5) 1 d PDU A 1
H2A H -0.0256 0.5767 1.0176 0.037 Uiso 0.66(5) 1 calc PR A 1
H2B H -0.0954 0.7480 1.0462 0.037 Uiso 0.66(5) 1 calc PR A 1
C3 C -0.138(3) 0.627(3) 0.8754(9) 0.034(3) Uani 1 1 d DU A .
C4 C -0.233(3) 0.564(3) 0.9027(9) 0.034(4) Uani 1 1 d DU A .
C5 C -0.155(3) 0.509(3) 0.7641(10) 0.036(2) Uani 1 1 d DU A .
C6 C -0.143(3) 0.454(3) 0.6964(10) 0.039(3) Uani 1 1 d DU . .
C7 C -0.168(3) 0.321(3) 0.5820(9) 0.032(2) Uani 1 1 d DU . .
C8 C -0.081(3) 0.428(3) 0.5466(9) 0.029(3) Uani 1 1 d DU . .
C9 C -0.021(3) 0.292(3) 0.4141(12) 0.039(4) Uani 1 1 d DU . .
H9A H 0.0035 0.3031 0.3577 0.047 Uiso 1 1 calc R . .
H9B H 0.0610 0.1957 0.4304 0.047 Uiso 1 1 calc R . .
C10 C -0.170(3) 0.280(3) 0.4378(9) 0.040(4) Uani 1 1 d DU . .
H10A H -0.1794 0.2100 0.4046 0.048 Uiso 1 1 calc R . .
H10B H -0.2526 0.3835 0.4300 0.048 Uiso 1 1 calc R . .
S1 S -0.3123(8) 0.5229(9) 1.0000(4) 0.0340(15) Uani 1 1 d DU . .
S2 S -0.0789(10) 0.7578(12) 0.9157(4) 0.046(2) Uani 1 1 d DU . .
S3 S -0.0642(9) 0.6306(10) 0.7747(4) 0.0369(15) Uani 1 1 d DU . .
S4 S -0.2695(8) 0.4482(9) 0.8443(4) 0.0347(16) Uani 1 1 d DU . .
S5 S -0.2281(10) 0.3274(12) 0.6799(4) 0.047(2) Uani 1 1 d DU . .
S6 S -0.0325(11) 0.5147(12) 0.6105(4) 0.050(2) Uani 1 1 d DU . .
S7 S -0.0050(12) 0.4548(11) 0.4510(4) 0.050(2) Uani 1 1 d DU . .
S8 S -0.2192(9) 0.2099(9) 0.5365(4) 0.0359(15) Uani 1 1 d DU . .
C101 C -0.321(7) 0.699(5) 1.033(4) 0.031(2) Uani 0.34(5) 1 d PDU A 2
H10C H -0.4134 0.7825 1.0157 0.038 Uiso 0.34(5) 1 calc PR A 2
H10D H -0.3508 0.6890 1.0895 0.038 Uiso 0.34(5) 1 calc PR A 2
C102 C -0.179(7) 0.760(9) 1.0142(15) 0.030(2) Uani 0.34(5) 1 d PDU A 2
H10E H -0.0977 0.6973 1.0453 0.037 Uiso 0.34(5) 1 calc PR A 2
H10F H -0.2204 0.8681 1.0297 0.037 Uiso 0.34(5) 1 calc PR A 2
C11 C 0.114(7) 0.113(4) 1.023(2) 0.021(3) Uani 0.27(3) 1 d PDU B 1
H11A H 0.2207 0.1254 1.0127 0.026 Uiso 0.27(3) 1 calc PR B 1
H11B H 0.0447 0.1752 1.0661 0.026 Uiso 0.27(3) 1 calc PR B 1
C12 C 0.138(6) -0.060(4) 1.0456(17) 0.020(3) Uani 0.27(3) 1 d PDU B 1
H12A H 0.0361 -0.0770 1.0483 0.024 Uiso 0.27(3) 1 calc PR B 1
H12B H 0.1660 -0.0871 1.0969 0.024 Uiso 0.27(3) 1 calc PR B 1
C13 C 0.225(3) -0.094(2) 0.8926(10) 0.023(3) Uani 1 1 d DU B .
C14 C 0.125(3) 0.028(2) 0.8808(10) 0.024(4) Uani 1 1 d DU B .
C15 C 0.206(3) -0.102(2) 0.7572(11) 0.030(3) Uani 1 1 d DU B .
C16 C 0.221(3) -0.137(2) 0.6847(11) 0.031(4) Uani 1 1 d DU . .
C17 C 0.173(4) -0.165(3) 0.5486(13) 0.043(3) Uani 1 1 d DU C .
C18 C 0.292(3) -0.314(2) 0.5704(12) 0.035(3) Uani 1 1 d DU C .
C19 C 0.320(5) -0.392(5) 0.4257(15) 0.040(3) Uani 0.47(4) 1 d PDU C 1
H19A H 0.3791 -0.3244 0.3972 0.048 Uiso 0.47(4) 1 calc PR C 1
H19B H 0.3479 -0.4802 0.3942 0.048 Uiso 0.47(4) 1 calc PR C 1
C20 C 0.159(5) -0.311(3) 0.433(2) 0.041(3) Uani 0.47(4) 1 d PDU C 1
H20A H 0.0988 -0.3711 0.4677 0.049 Uiso 0.47(4) 1 calc PR C 1
H20B H 0.1295 -0.2978 0.3824 0.049 Uiso 0.47(4) 1 calc PR C 1
S11 S 0.0249(11) 0.1884(8) 0.9397(4) 0.041(2) Uani 1 1 d DU . .
S12 S 0.2960(10) -0.1849(8) 0.9786(4) 0.041(2) Uani 1 1 d DU . .
S13 S 0.3181(9) -0.2256(7) 0.8183(3) 0.0319(16) Uani 1 1 d DU . .
S14 S 0.0800(10) 0.0783(7) 0.7877(3) 0.0326(17) Uani 1 1 d DU . .
S15 S 0.1036(10) -0.0339(7) 0.6188(4) 0.0352(17) Uani 1 1 d DU . .
S16 S 0.3534(12) -0.3252(8) 0.6549(4) 0.048(2) Uani 1 1 d DU . .
S17 S 0.3952(14) -0.4678(9) 0.5133(5) 0.065(3) Uani 1 1 d DU . .
S18 S 0.0965(12) -0.1219(11) 0.4688(5) 0.053(2) Uani 1 1 d DU . .
C111 C 0.028(3) 0.086(3) 1.0322(11) 0.021(3) Uani 0.73(3) 1 d PDU B 2
H11C H -0.0127 0.1618 1.0720 0.026 Uiso 0.73(3) 1 calc PR B 2
H11D H -0.0456 0.0267 1.0410 0.026 Uiso 0.73(3) 1 calc PR B 2
C112 C 0.201(3) -0.027(3) 1.0394(16) 0.020(3) Uani 0.73(3) 1 d PDU B 2
H11E H 0.1964 -0.0705 1.0928 0.024 Uiso 0.73(3) 1 calc PR B 2
H11F H 0.2719 0.0351 1.0302 0.024 Uiso 0.73(3) 1 calc PR B 2
C119 C 0.381(6) -0.372(6) 0.4192(16) 0.040(3) Uani 0.53(4) 1 d PDU C 2
H11G H 0.4659 -0.3248 0.4053 0.048 Uiso 0.53(4) 1 calc PR C 2
H11H H 0.4130 -0.4545 0.3837 0.048 Uiso 0.53(4) 1 calc PR C 2
C120 C 0.244(5) -0.262(5) 0.403(2) 0.041(3) Uani 0.53(4) 1 d PDU C 2
H12C H 0.1834 -0.3172 0.3873 0.049 Uiso 0.53(4) 1 calc PR C 2
H12D H 0.2771 -0.2006 0.3571 0.049 Uiso 0.53(4) 1 calc PR C 2
C21 C -0.510(3) 1.250(3) 1.0474(14) 0.029(3) Uani 0.77(4) 1 d PDU D 1
H21A H -0.5168 1.2065 1.1009 0.034 Uiso 0.77(4) 1 calc PR D 1
H21B H -0.4491 1.3210 1.0406 0.034 Uiso 0.77(4) 1 calc PR D 1
C22 C -0.683(3) 1.346(4) 1.0353(11) 0.030(3) Uani 0.77(4) 1 d PDU D 1
H22A H -0.7381 1.4241 1.0741 0.036 Uiso 0.77(4) 1 calc PR D 1
H22B H -0.7465 1.2777 1.0411 0.036 Uiso 0.77(4) 1 calc PR D 1
C23 C -0.582(3) 1.271(2) 0.8882(10) 0.029(3) Uani 1 1 d DU D .
C24 C -0.482(3) 1.152(2) 0.9036(10) 0.028(3) Uani 1 1 d DU D .
C25 C -0.517(3) 1.125(2) 0.7725(11) 0.026(3) Uani 1 1 d DU D .
C26 C -0.504(3) 1.071(2) 0.7043(11) 0.024(3) Uani 1 1 d DU . .
C27 C -0.430(3) 0.924(2) 0.5784(11) 0.036(3) Uani 1 1 d DU . .
C28 C -0.542(3) 1.082(2) 0.5625(10) 0.037(4) Uani 1 1 d DU . .
C29 C -0.500(4) 0.999(3) 0.4180(14) 0.063(7) Uani 1 1 d DU . .
H29A H -0.5716 0.9372 0.4275 0.075 Uiso 1 1 calc R . .
H29B H -0.4934 1.0397 0.3641 0.075 Uiso 1 1 calc R . .
C30 C -0.351(4) 0.901(3) 0.4266(11) 0.064(7) Uani 1 1 d DU . .
H30A H -0.2808 0.9639 0.4200 0.077 Uiso 1 1 calc R . .
H30B H -0.3062 0.8305 0.3846 0.077 Uiso 1 1 calc R . .
S21 S -0.3963(11) 1.0949(12) 0.9866(5) 0.060(3) Uani 1 1 d DU . .
S22 S -0.6747(8) 1.4422(7) 0.9416(4) 0.0297(13) Uani 1 1 d DU . .
S23 S -0.6494(9) 1.3027(8) 0.8001(4) 0.0338(15) Uani 1 1 d DU . .
S24 S -0.4088(8) 1.0022(8) 0.8391(4) 0.0304(15) Uani 1 1 d DU . .
S25 S -0.3825(9) 0.8938(9) 0.6683(4) 0.0375(17) Uani 1 1 d DU . .
S26 S -0.6269(12) 1.1968(8) 0.6389(4) 0.046(2) Uani 1 1 d DU . .
S27 S -0.5979(12) 1.1623(10) 0.4774(4) 0.049(2) Uani 1 1 d DU . .
S28 S -0.3331(10) 0.7845(9) 0.5160(4) 0.0365(16) Uani 1 1 d DU . .
C121 C -0.553(10) 1.241(8) 1.044(5) 0.029(3) Uani 0.23(4) 1 d PDU D 2
H12E H -0.6486 1.2094 1.0530 0.034 Uiso 0.23(4) 1 calc PR D 2
H12F H -0.5197 1.2208 1.0944 0.034 Uiso 0.23(4) 1 calc PR D 2
C122 C -0.623(11) 1.420(8) 1.034(3) 0.030(3) Uani 0.23(4) 1 d PDU D 2
H12G H -0.5420 1.4664 1.0331 0.036 Uiso 0.23(4) 1 calc PR D 2
H12H H -0.7200 1.4647 1.0734 0.036 Uiso 0.23(4) 1 calc PR D 2
C31 C 0.798(3) 0.528(3) 0.2634(12) 0.027(2) Uani 1 1 d DU . .
C32 C 0.918(3) 0.453(3) 0.1893(13) 0.029(2) Uani 1 1 d DU . .
O31 O 0.6875(19) 0.4843(19) 0.2923(9) 0.028(2) Uani 1 1 d DU . .
O32 O 0.890(2) 0.364(2) 0.1594(9) 0.031(2) Uani 1 1 d DU . .
O33 O 1.034(2) 0.506(2) 0.1640(10) 0.034(3) Uani 1 1 d DU . .
O34 O 0.832(2) 0.6371(18) 0.2863(9) 0.030(3) Uani 1 1 d DU . .
C41 C 0.311(2) 0.450(2) 0.2648(12) 0.027(3) Uani 1 1 d DU . .
C42 C 0.364(2) 0.544(2) 0.1902(11) 0.025(2) Uani 1 1 d DU . .
O41 O 0.4114(19) 0.3406(17) 0.2918(9) 0.028(2) Uani 1 1 d DU . .
O42 O 0.5007(18) 0.4987(18) 0.1581(9) 0.028(2) Uani 1 1 d DU . .
O43 O 0.2495(18) 0.6662(16) 0.1709(8) 0.027(3) Uani 1 1 d DU . .
O44 O 0.1561(18) 0.5059(18) 0.2941(9) 0.030(3) Uani 1 1 d DU . .
C51 C 0.833(3) -0.032(2) 0.1905(12) 0.025(2) Uani 1 1 d DU . .
C52 C 0.882(3) -0.027(2) 0.2675(12) 0.028(2) Uani 1 1 d DU . .
O51 O 0.733(2) 0.0795(16) 0.1665(9) 0.029(2) Uani 1 1 d DU . .
O52 O 0.825(2) 0.0907(16) 0.2987(9) 0.029(2) Uani 1 1 d DU . .
O53 O 0.986(2) -0.1554(16) 0.2879(9) 0.030(3) Uani 1 1 d DU . .
O54 O 0.9050(19) -0.1648(15) 0.1586(8) 0.024(3) Uani 1 1 d DU . .
C61 C 0.290(3) 0.961(3) 0.255(2) 0.085(6) Uani 1 1 d DU . .
H61A H 0.2314 0.8901 0.2557 0.102 Uiso 1 1 calc R . .
H61B H 0.2725 0.9840 0.3088 0.102 Uiso 1 1 calc R . .
Cl61 Cl 0.4818(16) 0.8551(17) 0.2324(9) 0.101(4) Uani 1 1 d DU . .
Cl62 Cl 0.1886(12) 1.1226(14) 0.2133(7) 0.067(2) Uani 1 1 d DU . .


_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
Cr1 O34 1.958(15) . ?
Cr1 O54 1.974(15) 1_565 ?
Cr1 O53 1.983(15) 1_565 ?
Cr1 O33 2.004(16) . ?
Cr1 O44 2.008(16) 1_655 ?
Cr1 O43 2.027(16) 1_655 ?
Na1 O41 2.259(18) . ?
Na1 O31 2.282(17) . ?
Na1 O51 2.312(17) . ?
Na1 O42 2.322(18) . ?
Na1 O32 2.338(17) . ?
Na1 O52 2.370(18) . ?
C1 C2 1.55(3) . ?
C1 S1 1.798(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 S2 1.804(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.19(2) . ?
C3 S3 1.785(17) . ?
C3 S2 1.806(18) . ?
C4 S1 1.782(17) . ?
C4 S4 1.782(18) . ?
C5 C6 1.363(15) . ?
C5 S3 1.694(17) . ?
C5 S4 1.728(17) . ?
C6 S5 1.722(18) . ?
C6 S6 1.784(18) . ?
C7 C8 1.48(3) . ?
C7 S8 1.669(18) . ?
C7 S5 1.728(17) . ?
C8 S6 1.722(17) . ?
C8 S7 1.722(17) . ?
C9 C10 1.37(3) . ?
C9 S7 1.811(18) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 S8 1.820(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
S1 C101 1.797(19) . ?
S2 C102 1.797(19) . ?
C101 C102 1.55(3) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C11 C12 1.55(3) . ?
C11 S11 1.801(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 S12 1.794(19) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.19(2) . ?
C13 S13 1.787(16) . ?
C13 S12 1.797(17) . ?
C14 S11 1.789(16) . ?
C14 S14 1.784(17) . ?
C15 C16 1.364(15) . ?
C15 S13 1.694(17) . ?
C15 S14 1.723(16) . ?
C16 S15 1.725(18) . ?
C16 S16 1.794(17) . ?
C17 C18 1.48(3) . ?
C17 S18 1.682(19) . ?
C17 S15 1.734(18) . ?
C18 S17 1.721(18) . ?
C18 S16 1.726(18) . ?
C19 C20 1.36(3) . ?
C19 S17 1.82(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 S18 1.81(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
S11 C111 1.800(17) . ?
S12 C112 1.790(17) . ?
S17 C119 1.81(2) . ?
S18 C120 1.82(2) . ?
C111 C112 1.56(3) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C119 C120 1.36(3) . ?
C119 H11G 0.9900 . ?
C119 H11H 0.9900 . ?
C120 H12C 0.9900 . ?
C120 H12D 0.9900 . ?
C21 C22 1.55(3) . ?
C21 S21 1.784(17) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 S22 1.796(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.18(2) . ?
C23 S23 1.787(17) . ?
C23 S22 1.804(17) . ?
C24 S21 1.780(17) . ?
C24 S24 1.782(17) . ?
C25 C26 1.366(15) . ?
C25 S23 1.705(17) . ?
C25 S24 1.744(17) . ?
C26 S25 1.731(18) . ?
C26 S26 1.804(18) . ?
C27 C28 1.48(3) . ?
C27 S28 1.688(18) . ?
C27 S25 1.739(18) . ?
C28 S27 1.713(18) . ?
C28 S26 1.719(18) . ?
C29 C30 1.36(3) . ?
C29 S27 1.811(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 S28 1.818(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
S21 C121 1.80(2) . ?
S22 C122 1.80(2) . ?
C121 C122 1.55(3) . ?
C121 H12E 0.9900 . ?
C121 H12F 0.9900 . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C31 O31 1.203(19) . ?
C31 O34 1.313(19) . ?
C31 C32 1.577(16) . ?
C32 O32 1.188(19) . ?
C32 O33 1.284(19) . ?
C41 O41 1.215(19) . ?
C41 O44 1.312(19) . ?
C41 C42 1.576(15) . ?
C42 O42 1.182(19) . ?
C42 O43 1.296(19) . ?
O43 Cr1 2.027(16) 1_455 ?
O44 Cr1 2.008(16) 1_455 ?
C51 O51 1.206(19) . ?
C51 O54 1.313(18) . ?
C51 C52 1.570(16) . ?
C52 O52 1.186(18) . ?
C52 O53 1.286(19) . ?
O53 Cr1 1.983(15) 1_545 ?
O54 Cr1 1.974(15) 1_545 ?
C61 Cl62 1.63(2) . ?
C61 Cl61 1.64(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?

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 Cr1 O54 93.0(7) . 1_565 ?
O34 Cr1 O53 90.3(7) . 1_565 ?
O54 Cr1 O53 83.5(6) 1_565 1_565 ?
O34 Cr1 O33 83.4(6) . . ?
O54 Cr1 O33 91.4(7) 1_565 . ?
O53 Cr1 O33 171.7(8) 1_565 . ?
O34 Cr1 O44 88.7(7) . 1_655 ?
O54 Cr1 O44 178.0(7) 1_565 1_655 ?
O53 Cr1 O44 95.4(7) 1_565 1_655 ?
O33 Cr1 O44 89.9(8) . 1_655 ?
O34 Cr1 O43 169.9(7) . 1_655 ?
O54 Cr1 O43 96.4(6) 1_565 1_655 ?
O53 Cr1 O43 94.3(7) 1_565 1_655 ?
O33 Cr1 O43 92.7(6) . 1_655 ?
O44 Cr1 O43 82.0(6) 1_655 1_655 ?
O41 Na1 O31 92.0(7) . . ?
O41 Na1 O51 102.8(7) . . ?
O31 Na1 O51 161.4(8) . . ?
O41 Na1 O42 74.0(6) . . ?
O31 Na1 O42 89.4(7) . . ?
O51 Na1 O42 105.3(7) . . ?
O41 Na1 O32 158.5(7) . . ?
O31 Na1 O32 73.2(5) . . ?
O51 Na1 O32 95.2(7) . . ?
O42 Na1 O32 90.0(7) . . ?
O41 Na1 O52 103.5(7) . . ?
O31 Na1 O52 94.0(7) . . ?
O51 Na1 O52 71.8(5) . . ?
O42 Na1 O52 175.8(8) . . ?
O32 Na1 O52 93.3(7) . . ?
C2 C1 S1 115.0(19) . . ?
C2 C1 H1A 108.5 . . ?
S1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
S1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C1 C2 S2 114.0(19) . . ?
C1 C2 H2A 108.7 . . ?
S2 C2 H2A 108.8 . . ?
C1 C2 H2B 108.7 . . ?
S2 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 S3 119.6(13) . . ?
C4 C3 S2 130.4(14) . . ?
S3 C3 S2 108.9(10) . . ?
C3 C4 S1 130.5(15) . . ?
C3 C4 S4 118.5(13) . . ?
S1 C4 S4 109.1(10) . . ?
C6 C5 S3 124.3(13) . . ?
C6 C5 S4 117.6(13) . . ?
S3 C5 S4 118.2(11) . . ?
C5 C6 S5 127.8(13) . . ?
C5 C6 S6 120.4(13) . . ?
S5 C6 S6 111.8(10) . . ?
C8 C7 S8 126.5(12) . . ?
C8 C7 S5 113.8(12) . . ?
S8 C7 S5 119.6(12) . . ?
C7 C8 S6 114.6(11) . . ?
C7 C8 S7 126.8(12) . . ?
S6 C8 S7 118.1(11) . . ?
C10 C9 S7 113.3(17) . . ?
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 116.5(16) . . ?
C9 C10 H10A 108.2 . . ?
S8 C10 H10A 108.2 . . ?
C9 C10 H10B 108.2 . . ?
S8 C10 H10B 108.2 . . ?
H10A C10 H10B 107.3 . . ?
C4 S1 C101 95(2) . . ?
C4 S1 C1 99.3(12) . . ?
C101 S1 C1 15(2) . . ?
C102 S2 C2 25(2) . . ?
C102 S2 C3 105(2) . . ?
C2 S2 C3 97.0(12) . . ?
C5 S3 C3 91.6(9) . . ?
C5 S4 C4 91.4(9) . . ?
C7 S5 C6 100.4(9) . . ?
C8 S6 C6 98.7(9) . . ?
C8 S7 C9 100.7(10) . . ?
C7 S8 C10 101.3(11) . . ?
C102 C101 S1 124(4) . . ?
C102 C101 H10C 106.2 . . ?
S1 C101 H10C 106.2 . . ?
C102 C101 H10D 106.2 . . ?
S1 C101 H10D 106.2 . . ?
H10C C101 H10D 106.4 . . ?
C101 C102 S2 115(4) . . ?
C101 C102 H10E 108.5 . . ?
S2 C102 H10E 108.5 . . ?
C101 C102 H10F 108.5 . . ?
S2 C102 H10F 108.5 . . ?
H10E C102 H10F 107.5 . . ?
C12 C11 S11 114(2) . . ?
C12 C11 H11A 108.7 . . ?
S11 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
S11 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C11 C12 S12 111(2) . . ?
C11 C12 H12A 109.3 . . ?
S12 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
S12 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 S13 119.3(13) . . ?
C14 C13 S12 130.9(13) . . ?
S13 C13 S12 109.6(9) . . ?
C13 C14 S11 129.8(14) . . ?
C13 C14 S14 118.8(13) . . ?
S11 C14 S14 110.9(9) . . ?
C16 C15 S13 122.2(14) . . ?
C16 C15 S14 120.1(14) . . ?
S13 C15 S14 117.6(10) . . ?
C15 C16 S15 128.2(15) . . ?
C15 C16 S16 118.8(14) . . ?
S15 C16 S16 112.2(10) . . ?
C18 C17 S18 126.5(13) . . ?
C18 C17 S15 112.7(12) . . ?
S18 C17 S15 120.7(12) . . ?
C17 C18 S17 125.7(13) . . ?
C17 C18 S16 116.6(12) . . ?
S17 C18 S16 117.0(12) . . ?
C20 C19 S17 117(2) . . ?
C20 C19 H19A 108.1 . . ?
S17 C19 H19A 108.1 . . ?
C20 C19 H19B 108.1 . . ?
S17 C19 H19B 108.1 . . ?
H19A C19 H19B 107.3 . . ?
C19 C20 S18 114(2) . . ?
C19 C20 H20A 108.8 . . ?
S18 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
S18 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C14 S11 C11 100.6(12) . . ?
C14 S11 C111 99.5(11) . . ?
C11 S11 C111 28(2) . . ?
C112 S12 C12 23(2) . . ?
C112 S12 C13 100.5(11) . . ?
C12 S12 C13 98.6(14) . . ?
C15 S13 C13 92.1(8) . . ?
C15 S14 C14 91.8(8) . . ?
C17 S15 C16 100.7(9) . . ?
C18 S16 C16 97.5(9) . . ?
C18 S17 C119 101.4(18) . . ?
C18 S17 C19 101.8(12) . . ?
C119 S17 C19 20(2) . . ?
C17 S18 C20 101.9(13) . . ?
C17 S18 C120 104.1(18) . . ?
C20 S18 C120 33(2) . . ?
C112 C111 S11 111.8(18) . . ?
C112 C111 H11C 109.3 . . ?
S11 C111 H11C 109.3 . . ?
C112 C111 H11D 109.3 . . ?
S11 C111 H11D 109.3 . . ?
H11C C111 H11D 107.9 . . ?
C111 C112 S12 118.3(17) . . ?
C111 C112 H11E 107.7 . . ?
S12 C112 H11E 107.7 . . ?
C111 C112 H11F 107.7 . . ?
S12 C112 H11F 107.7 . . ?
H11E C112 H11F 107.1 . . ?
C120 C119 S17 123(4) . . ?
C120 C119 H11G 106.7 . . ?
S17 C119 H11G 106.7 . . ?
C120 C119 H11H 106.7 . . ?
S17 C119 H11H 106.7 . . ?
H11G C119 H11H 106.6 . . ?
C119 C120 S18 125(4) . . ?
C119 C120 H12C 106.1 . . ?
S18 C120 H12C 106.1 . . ?
C119 C120 H12D 106.1 . . ?
S18 C120 H12D 106.1 . . ?
H12C C120 H12D 106.3 . . ?
C22 C21 S21 116.4(18) . . ?
C22 C21 H21A 108.2 . . ?
S21 C21 H21A 108.2 . . ?
C22 C21 H21B 108.2 . . ?
S21 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 S22 109.5(17) . . ?
C21 C22 H22A 109.8 . . ?
S22 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
S22 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 S23 120.8(13) . . ?
C24 C23 S22 128.0(14) . . ?
S23 C23 S22 111.1(10) . . ?
C23 C24 S21 128.8(14) . . ?
C23 C24 S24 118.5(13) . . ?
S21 C24 S24 112.6(10) . . ?
C26 C25 S23 122.7(14) . . ?
C26 C25 S24 119.3(14) . . ?
S23 C25 S24 117.6(10) . . ?
C25 C26 S25 129.1(14) . . ?
C25 C26 S26 118.4(14) . . ?
S25 C26 S26 112.4(10) . . ?
C28 C27 S28 126.7(13) . . ?
C28 C27 S25 113.7(12) . . ?
S28 C27 S25 119.1(12) . . ?
C27 C28 S27 127.2(13) . . ?
C27 C28 S26 115.8(12) . . ?
S27 C28 S26 117.0(12) . . ?
C30 C29 S27 118(2) . . ?
C30 C29 H29A 107.9 . . ?
S27 C29 H29A 107.9 . . ?
C30 C29 H29B 107.9 . . ?
S27 C29 H29B 107.9 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 S28 117(2) . . ?
C29 C30 H30A 107.9 . . ?
S28 C30 H30A 107.9 . . ?
C29 C30 H30B 107.9 . . ?
S28 C30 H30B 107.9 . . ?
H30A C30 H30B 107.2 . . ?
C24 S21 C21 104.0(11) . . ?
C24 S21 C121 96(4) . . ?
C21 S21 C121 14(4) . . ?
C122 S22 C22 33(3) . . ?
C122 S22 C23 115(3) . . ?
C22 S22 C23 97.5(12) . . ?
C25 S23 C23 91.1(8) . . ?
C25 S24 C24 91.3(8) . . ?
C27 S25 C26 99.7(9) . . ?
C28 S26 C26 97.5(9) . . ?
C28 S27 C29 101.9(11) . . ?
C27 S28 C30 100.0(11) . . ?
C122 C121 S21 133(6) . . ?
C122 C121 H12E 104.1 . . ?
S21 C121 H12E 104.1 . . ?
C122 C121 H12F 104.1 . . ?
S21 C121 H12F 104.1 . . ?
H12E C121 H12F 105.5 . . ?
C121 C122 S22 100(5) . . ?
C121 C122 H12G 111.7 . . ?
S22 C122 H12G 111.7 . . ?
C121 C122 H12H 111.7 . . ?
S22 C122 H12H 111.7 . . ?
H12G C122 H12H 109.5 . . ?
O31 C31 O34 126.7(17) . . ?
O31 C31 C32 119.7(14) . . ?
O34 C31 C32 113.6(13) . . ?
O32 C32 O33 126.0(18) . . ?
O32 C32 C31 119.2(15) . . ?
O33 C32 C31 114.6(13) . . ?
C31 O31 Na1 114.4(12) . . ?
C32 O32 Na1 113.3(12) . . ?
C32 O33 Cr1 113.7(12) . . ?
C31 O34 Cr1 114.6(11) . . ?
O41 C41 O44 126.0(17) . . ?
O41 C41 C42 120.3(14) . . ?
O44 C41 C42 113.6(13) . . ?
O42 C42 O43 126.5(17) . . ?
O42 C42 C41 118.6(15) . . ?
O43 C42 C41 114.9(13) . . ?
C41 O41 Na1 113.2(12) . . ?
C42 O42 Na1 112.9(12) . . ?
C42 O43 Cr1 112.7(12) . 1_455 ?
C41 O44 Cr1 113.8(11) . 1_455 ?
O51 C51 O54 124.9(16) . . ?
O51 C51 C52 120.0(14) . . ?
O54 C51 C52 115.0(13) . . ?
O52 C52 O53 127.7(17) . . ?
O52 C52 C51 118.9(15) . . ?
O53 C52 C51 113.4(13) . . ?
C51 O51 Na1 114.0(12) . . ?
C52 O52 Na1 113.8(13) . . ?
C52 O53 Cr1 114.0(11) . 1_545 ?
C51 O54 Cr1 112.3(11) . 1_545 ?
Cl62 C61 Cl61 129(3) . . ?
Cl62 C61 H61A 105.1 . . ?
Cl61 C61 H61A 105.1 . . ?
Cl62 C61 H61B 105.1 . . ?
Cl61 C61 H61B 105.1 . . ?
H61A C61 H61B 105.9 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.465
_refine_diff_density_min         -1.122
_refine_diff_density_rms         0.263


data_II
_database_code_depnum_ccdc_archive 'CCDC 743468'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C138 H120 Cr8 Na18 O120 S72'
_chemical_formula_weight         6836.48

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6078(6)
_cell_length_b                   17.3931(8)
_cell_length_c                   26.3525(13)
_cell_angle_alpha                91.431(2)
_cell_angle_beta                 94.915(2)
_cell_angle_gamma                92.928(2)
_cell_volume                     5747.5(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    211574
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.485

_exptl_crystal_description       Sheet
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3450
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'

_exptl_special_details           
;
SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission: 0.6291 0.7456
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  graphite
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω 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            109081
_diffrn_reflns_av_R_equivalents  0.1311
_diffrn_reflns_av_sigmaI/netI    0.1485
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.48
_reflns_number_total             26239
_reflns_number_gt                12563
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0830P)²+14.2506P] where P=(Fo²+2Fc²)/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_number_reflns         26239
_refine_ls_number_parameters     1606
_refine_ls_number_restraints     1144
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.2192
_refine_ls_wR_factor_gt          0.1769
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.003
_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
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 . .


_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
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_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
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_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 .

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.558
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.157


