# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'sodium hydrogen D,L-tartrate monohydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H7 O7, Na'
_chemical_formula_sum            'C4 H7 Na O7'
_chemical_formula_weight         190.09

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  ' -P 1 '

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

_cell_length_a                   6.4939(17)
_cell_length_b                   7.0655(11)
_cell_length_c                   7.978(2)
_cell_angle_alpha                91.640(16)
_cell_angle_beta                 101.564(9)
_cell_angle_gamma                110.577(14)
_cell_volume                     333.79(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3190
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.02

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.891
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             196
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9768
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_process_details   'Blessing, 1997'
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_reflns_number            1779
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.1086
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.70
_diffrn_reflns_theta_max         26.03
_reflns_number_total             1131
_reflns_number_gt                817
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_reduction        'DENZO and COLLECT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'

_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)+(0.0297P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1131
_refine_ls_number_parameters     120
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 0.11011(18) 0.77135(16) 0.98987(15) 0.0196(4) Uani 1 1 d . . .
O1 O 0.1189(3) 0.4700(3) 0.8399(3) 0.0195(6) Uani 1 1 d . . .
O2 O 0.2384(3) 0.4861(3) 0.5935(3) 0.0184(5) Uani 1 1 d D . .
H2 H 0.2522 0.6087 0.6063 0.022 Uiso 1 1 calc RD . .
O3 O 0.1628(3) 0.1105(3) 0.8909(3) 0.0175(5) Uani 1 1 d D . .
H3 H 0.2858 0.1578 0.9643 0.021 Uiso 1 1 calc RD . .
O4 O 0.5917(3) 0.3101(3) 0.8416(3) 0.0195(6) Uani 1 1 d D . .
H4 H 0.6462 0.4289 0.8150 0.023 Uiso 1 1 calc RD . .
O5 O 0.5776(3) -0.0622(3) 0.7948(3) 0.0227(6) Uani 1 1 d . . .
O6 O 0.2618(3) -0.1586(3) 0.5865(3) 0.0197(6) Uani 1 1 d . . .
C1 C 0.1799(5) 0.3979(4) 0.7275(4) 0.0168(7) Uani 1 1 d . . .
C2 C 0.1938(5) 0.1854(4) 0.7309(4) 0.0159(7) Uani 1 1 d . . .
H2A H 0.0704 0.0915 0.6371 0.019 Uiso 1 1 calc R . .
C3 C 0.4201(4) 0.1872(4) 0.7017(4) 0.0146(7) Uani 1 1 d . . .
H3A H 0.4465 0.2444 0.5913 0.018 Uiso 1 1 calc R . .
C4 C 0.4241(5) -0.0267(4) 0.6972(4) 0.0173(7) Uani 1 1 d . . .
O7 O -0.2073(4) 0.6792(3) 0.7450(3) 0.0207(6) Uani 1 1 d D . .
H7 H -0.279(5) 0.760(4) 0.739(4) 0.040(11) Uiso 1 1 d D . .
H8 H -0.194(6) 0.651(5) 0.645(2) 0.048(13) 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
Na1 O4 2.382(2) 2_667 ?
Na1 O7 2.420(2) . ?
Na1 O3 2.474(2) 1_565 ?
Na1 O1 2.475(2) 2_567 ?
Na1 O3 2.533(3) 2_567 ?
Na1 O5 2.600(2) 2_667 ?
Na1 Na1 3.612(2) 2_567 ?
Na1 Na1 3.978(2) 2_577 ?
O1 C1 1.216(4) . ?
O2 C1 1.307(4) . ?
O3 C2 1.420(4) . ?
O4 C3 1.417(3) . ?
O5 C4 1.241(3) . ?
O6 C4 1.284(3) . ?
C1 C2 1.536(4) . ?
C2 C3 1.530(5) . ?
C3 C4 1.520(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Na1 O7 148.41(9) 2_667 . ?
O4 Na1 O3 123.25(8) 2_667 1_565 ?
O7 Na1 O3 80.21(7) . 1_565 ?
O4 Na1 O1 82.69(8) 2_667 2_567 ?
O7 Na1 O1 91.39(8) . 2_567 ?
O3 Na1 O1 139.70(9) 1_565 2_567 ?
O4 Na1 O3 125.10(9) 2_667 2_567 ?
O7 Na1 O3 78.57(8) . 2_567 ?
O3 Na1 O3 74.80(9) 1_565 2_567 ?
O1 Na1 O3 64.90(7) 2_567 2_567 ?
O4 Na1 O5 63.10(7) 2_667 2_667 ?
O7 Na1 O5 146.88(8) . 2_667 ?
O3 Na1 O5 67.72(7) 1_565 2_667 ?
O1 Na1 O5 107.48(8) 2_567 2_667 ?
O3 Na1 O5 85.05(8) 2_567 2_667 ?
O4 Na1 Na1 73.46(6) 2_667 2_567 ?
O7 Na1 Na1 81.33(6) . 2_567 ?
O3 Na1 Na1 161.48(6) 1_565 2_567 ?
O1 Na1 Na1 42.24(6) 2_567 2_567 ?
O3 Na1 Na1 102.96(7) 2_567 2_567 ?
O5 Na1 Na1 130.75(7) 2_667 2_567 ?
O4 Na1 Na1 135.00(7) 2_667 2_577 ?
O7 Na1 Na1 76.59(7) . 2_577 ?
O3 Na1 Na1 37.91(6) 1_565 2_577 ?
O1 Na1 Na1 101.79(7) 2_567 2_577 ?
O3 Na1 Na1 36.89(5) 2_567 2_577 ?
O5 Na1 Na1 73.10(6) 2_667 2_577 ?
Na1 Na1 Na1 137.10(7) 2_567 2_577 ?
O1 C1 O2 125.7(3) . . ?
O1 C1 C2 121.5(3) . . ?
O2 C1 C2 112.8(3) . . ?
O3 C2 C3 109.2(2) . . ?
O3 C2 C1 110.3(3) . . ?
C3 C2 C1 111.7(2) . . ?
O4 C3 C4 108.7(2) . . ?
O4 C3 C2 107.8(2) . . ?
C4 C3 C2 110.4(2) . . ?
O5 C4 O6 125.1(3) . . ?
O5 C4 C3 120.1(2) . . ?
O6 C4 C3 114.8(2) . . ?

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
O2 H2 O6 0.84 1.64 2.464(3) 167.8 1_565
O7 H8 O2 0.849(10) 2.027(15) 2.852(3) 164(4) 2_566
O7 H7 O5 0.851(10) 1.898(12) 2.724(3) 163(3) 1_465
O4 H4 O7 0.84 1.85 2.688(3) 172.4 1_655
O3 H3 O4 0.84 2.32 2.759(3) 112.7 .
O3 H3 O5 0.84 2.18 2.829(3) 134.1 2_657

_diffrn_measured_fraction_theta_max 0.864
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.894
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.081
_database_code_depnum_ccdc_archive 'CCDC 964976'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'caesium D,L-hydrogen tartrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H5 O6, Cs'
_chemical_formula_sum            'C4 H5 Cs O6'
_chemical_formula_weight         281.99

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'
Cs Cs -0.3680 2.1192 '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
_symmetry_space_group_name_Hall  ' -P 1 '

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

_cell_length_a                   5.0645(3)
_cell_length_b                   7.2545(5)
_cell_length_c                   9.9570(6)
_cell_angle_alpha                72.369(4)
_cell_angle_beta                 85.460(4)
_cell_angle_gamma                85.837(3)
_cell_volume                     347.09(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1603
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             264
_exptl_absorpt_coefficient_mu    5.315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1764
_exptl_absorpt_correction_T_max  0.8568
_exptl_absorpt_process_details   'Blessing, 1997'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_reflns_number            2549
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.04
_diffrn_reflns_theta_max         25.94
_reflns_number_total             1309
_reflns_number_gt                1247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_reduction        'DENZO and COLLECT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'


_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)+(0.0466P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1309
_refine_ls_number_parameters     113
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0707
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.031
_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
Cs1 Cs 0.02472(4) 0.04662(3) 0.72711(2) 0.01189(16) Uani 1 1 d . . .
O1 O 0.4172(5) 0.8366(4) 0.5227(3) 0.0122(6) Uani 1 1 d D . .
H1 H 0.49(2) 0.944(8) 0.497(12) 0.015 Uiso 0.50 1 d PD . .
O2 O 0.8135(5) 0.7448(4) 0.6093(3) 0.0108(6) Uani 1 1 d . . .
O3 O 0.2369(5) 0.4738(4) 0.6298(3) 0.0110(6) Uani 1 1 d D . .
H3 H 0.133(7) 0.568(5) 0.631(5) 0.013 Uiso 1 1 d D . .
O4 O 0.3058(5) 0.6451(4) 0.8547(3) 0.0137(6) Uani 1 1 d D . .
H4 H 0.176(5) 0.595(6) 0.908(4) 0.016 Uiso 1 1 d D . .
O5 O 0.1733(5) 0.2830(4) 0.9937(3) 0.0142(6) Uani 1 1 d . . .
O6 O 0.5284(6) 0.1504(4) 0.9035(3) 0.0133(6) Uani 1 1 d D . .
H6 H 0.51(2) 0.039(7) 0.959(10) 0.016 Uiso 0.50 1 d PD . .
C1 C 0.5841(8) 0.7115(6) 0.5948(4) 0.0093(8) Uani 1 1 d . . .
C2 C 0.4823(7) 0.5113(6) 0.6720(4) 0.0093(8) Uani 1 1 d . . .
H2 H 0.6176 0.4125 0.6543 0.011 Uiso 1 1 calc R . .
C3 C 0.4718(8) 0.4925(6) 0.8297(4) 0.0083(8) Uani 1 1 d . . .
H3A H 0.6547 0.5054 0.8558 0.010 Uiso 1 1 calc R . .
C4 C 0.3769(8) 0.2959(6) 0.9185(4) 0.0093(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O2 3.067(3) 1_445 ?
Cs1 O4 3.093(3) 1_545 ?
Cs1 O6 3.130(3) 1_455 ?
Cs1 O3 3.194(3) . ?
Cs1 O5 3.214(3) 2_557 ?
Cs1 O2 3.294(3) 2_666 ?
Cs1 O1 3.349(3) 1_545 ?
Cs1 O1 3.353(3) 2_566 ?
Cs1 O6 3.456(3) . ?
Cs1 O1 3.585(3) 2_666 ?
Cs1 C4 3.630(4) . ?
Cs1 C1 3.656(4) 2_666 ?
O1 C1 1.282(5) . ?
O1 Cs1 3.349(3) 1_565 ?
O1 Cs1 3.353(3) 2_566 ?
O1 Cs1 3.585(3) 2_666 ?
O1 H1 0.840(10) . ?
O2 C1 1.232(5) . ?
O2 Cs1 3.067(3) 1_665 ?
O2 Cs1 3.294(3) 2_666 ?
O3 C2 1.413(4) . ?
O3 H3 0.836(10) . ?
O4 C3 1.412(4) . ?
O4 Cs1 3.093(3) 1_565 ?
O4 H4 0.838(10) . ?
O5 C4 1.217(5) . ?
O5 Cs1 3.214(3) 2_557 ?
O6 C4 1.298(5) . ?
O6 Cs1 3.130(3) 1_655 ?
O6 H6 0.840(10) . ?
C1 C2 1.529(6) . ?
C1 Cs1 3.656(4) 2_666 ?
C2 C3 1.532(5) . ?
C2 H2 1.0000 . ?
C3 C4 1.521(6) . ?
C3 H3A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cs1 O4 69.54(7) 1_445 1_545 ?
O2 Cs1 O6 102.19(7) 1_445 1_455 ?
O4 Cs1 O6 116.01(7) 1_545 1_455 ?
O2 Cs1 O3 141.68(7) 1_445 . ?
O4 Cs1 O3 131.84(7) 1_545 . ?
O6 Cs1 O3 94.63(7) 1_455 . ?
O2 Cs1 O5 76.78(7) 1_445 2_557 ?
O4 Cs1 O5 53.79(7) 1_545 2_557 ?
O6 Cs1 O5 62.44(7) 1_455 2_557 ?
O3 Cs1 O5 140.93(7) . 2_557 ?
O2 Cs1 O2 82.12(7) 1_445 2_666 ?
O4 Cs1 O2 114.78(6) 1_545 2_666 ?
O6 Cs1 O2 127.05(7) 1_455 2_666 ?
O3 Cs1 O2 60.50(7) . 2_666 ?
O5 Cs1 O2 158.56(7) 2_557 2_666 ?
O2 Cs1 O1 59.06(7) 1_445 1_545 ?
O4 Cs1 O1 59.33(7) 1_545 1_545 ?
O6 Cs1 O1 161.24(7) 1_455 1_545 ?
O3 Cs1 O1 101.19(7) . 1_545 ?
O5 Cs1 O1 108.71(7) 2_557 1_545 ?
O2 Cs1 O1 55.67(6) 2_666 1_545 ?
O2 Cs1 O1 57.58(7) 1_445 2_566 ?
O4 Cs1 O1 126.98(7) 1_545 2_566 ?
O6 Cs1 O1 80.75(7) 1_455 2_566 ?
O3 Cs1 O1 92.30(6) . 2_566 ?
O5 Cs1 O1 112.65(7) 2_557 2_566 ?
O2 Cs1 O1 57.00(6) 2_666 2_566 ?
O1 Cs1 O1 88.53(6) 1_545 2_566 ?
O2 Cs1 O6 145.32(7) 1_445 . ?
O4 Cs1 O6 77.01(7) 1_545 . ?
O6 Cs1 O6 100.39(8) 1_455 . ?
O3 Cs1 O6 60.79(6) . . ?
O5 Cs1 O6 90.97(7) 2_557 . ?
O2 Cs1 O6 104.50(6) 2_666 . ?
O1 Cs1 O6 96.13(7) 1_545 . ?
O1 Cs1 O6 153.09(7) 2_566 . ?
O2 Cs1 O1 96.16(7) 1_445 2_666 ?
O4 Cs1 O1 87.88(7) 1_545 2_666 ?
O6 Cs1 O1 153.75(7) 1_455 2_666 ?
O3 Cs1 O1 59.76(6) . 2_666 ?
O5 Cs1 O1 141.30(6) 2_557 2_666 ?
O2 Cs1 O1 37.43(6) 2_666 2_666 ?
O1 Cs1 O1 41.60(8) 1_545 2_666 ?
O1 Cs1 O1 93.72(7) 2_566 2_666 ?
O6 Cs1 O1 73.27(6) . 2_666 ?
O2 Cs1 C4 165.10(8) 1_445 . ?
O4 Cs1 C4 95.57(8) 1_545 . ?
O6 Cs1 C4 83.64(8) 1_455 . ?
O3 Cs1 C4 49.68(8) . . ?
O5 Cs1 C4 94.29(8) 2_557 . ?
O2 Cs1 C4 105.48(8) 2_666 . ?
O1 Cs1 C4 114.33(8) 1_545 . ?
O1 Cs1 C4 137.30(8) 2_566 . ?
O6 Cs1 C4 20.92(8) . . ?
O1 Cs1 C4 83.30(8) 2_666 . ?
O2 Cs1 C1 95.43(8) 1_445 2_666 ?
O4 Cs1 C1 106.74(8) 1_545 2_666 ?
O6 Cs1 C1 137.11(8) 1_455 2_666 ?
O3 Cs1 C1 51.26(8) . 2_666 ?
O5 Cs1 C1 160.44(8) 2_557 2_666 ?
O2 Cs1 C1 19.54(7) 2_666 2_666 ?
O1 Cs1 C1 52.84(8) 1_545 2_666 ?
O1 Cs1 C1 76.35(7) 2_566 2_666 ?
O6 Cs1 C1 85.42(7) . 2_666 ?
O1 Cs1 C1 20.36(8) 2_666 2_666 ?
C4 Cs1 C1 89.18(8) . 2_666 ?
C1 O1 Cs1 111.6(2) . 1_565 ?
C1 O1 Cs1 148.7(2) . 2_566 ?
Cs1 O1 Cs1 91.47(6) 1_565 2_566 ?
C1 O1 Cs1 83.0(2) . 2_666 ?
Cs1 O1 Cs1 138.40(8) 1_565 2_666 ?
Cs1 O1 Cs1 93.72(7) 2_566 2_666 ?
C1 O1 H1 108(8) . . ?
Cs1 O1 H1 83(8) 1_565 . ?
Cs1 O1 H1 96(8) 2_566 . ?
Cs1 O1 H1 55(8) 2_666 . ?
C1 O2 Cs1 130.3(2) . 1_665 ?
C1 O2 Cs1 97.1(2) . 2_666 ?
Cs1 O2 Cs1 97.88(7) 1_665 2_666 ?
C2 O3 Cs1 121.0(2) . . ?
C2 O3 H3 107(3) . . ?
Cs1 O3 H3 120(3) . . ?
C3 O4 Cs1 147.0(2) . 1_565 ?
C3 O4 H4 107(3) . . ?
Cs1 O4 H4 96(3) 1_565 . ?
C4 O5 Cs1 132.0(2) . 2_557 ?
C4 O5 Cs1 76.5(2) . . ?
Cs1 O5 Cs1 98.40(7) 2_557 . ?
C4 O6 Cs1 142.2(3) . 1_655 ?
C4 O6 Cs1 87.1(2) . . ?
Cs1 O6 Cs1 100.39(8) 1_655 . ?
C4 O6 H6 120(8) . . ?
Cs1 O6 H6 98(8) 1_655 . ?
Cs1 O6 H6 84(8) . . ?
O2 C1 O1 124.5(4) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 116.5(3) . . ?
O2 C1 Cs1 63.4(2) . 2_666 ?
O1 C1 Cs1 76.7(2) . 2_666 ?
C2 C1 Cs1 139.3(3) . 2_666 ?
O3 C2 C1 115.1(3) . . ?
O3 C2 C3 111.9(3) . . ?
C1 C2 C3 106.2(3) . . ?
O3 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
O4 C3 C4 111.5(3) . . ?
O4 C3 C2 108.9(3) . . ?
C4 C3 C2 111.1(3) . . ?
O4 C3 H3A 108.4 . . ?
C4 C3 H3A 108.4 . . ?
C2 C3 H3A 108.4 . . ?
O5 C4 O6 125.0(4) . . ?
O5 C4 C3 120.9(4) . . ?
O6 C4 C3 114.0(4) . . ?
O5 C4 Cs1 84.5(2) . . ?
O6 C4 Cs1 72.0(2) . . ?
C3 C4 Cs1 114.5(2) . . ?

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
O1 H1 O1 0.840(10) 1.65(3) 2.472(5) 166(11) 2_676
O3 H3 O2 0.836(10) 1.972(17) 2.778(3) 162(4) 1_455
O4 H4 O5 0.838(10) 2.21(3) 2.855(4) 133(4) 2_567
O4 H4 O5 0.838(10) 2.17(4) 2.679(4) 119(4) .
O6 H6 O6 0.840(10) 1.63(3) 2.449(5) 166(12) 2_657

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.524
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.204
_database_code_depnum_ccdc_archive 'CCDC 964977'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'caesium lithium D,L-tartrate dihydrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H4 O6, 2(H2 O), Cs, Li'
_chemical_formula_sum            'C4 H8 Cs Li O8'
_chemical_formula_weight         323.95

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'
Li Li -0.0003 0.0001 '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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  ' -P 2ybc  '

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

_cell_length_a                   5.0731(3)
_cell_length_b                   16.9391(12)
_cell_length_c                   10.5094(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.777(2)
_cell_angle_gamma                90.00
_cell_volume                     892.54(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17203
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      26.02

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616
_exptl_absorpt_coefficient_mu    4.165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7592
_exptl_absorpt_correction_T_max  0.9595
_exptl_absorpt_process_details   'Blessing, 1997'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_reflns_number            5023
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         25.93
_reflns_number_total             1701
_reflns_number_gt                1405
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_reduction        'DENZO and COLLECT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'

_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)+(0.0245P)²+1.0484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1701
_refine_ls_number_parameters     140
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.008
_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
Cs1 Cs 0.35344(7) 0.723321(18) 0.36343(3) 0.01764(16) Uani 1 1 d . . .
Li1 Li 1.107(2) 0.3345(5) 0.9497(9) 0.021(2) Uani 1 1 d . . .
C1 C 0.3718(10) 0.5809(3) 0.6363(5) 0.0130(11) Uani 1 1 d . . .
C2 C 0.4765(11) 0.4996(3) 0.6824(5) 0.0147(12) Uani 1 1 d . . .
H2 H 0.6634 0.4945 0.6639 0.018 Uiso 1 1 calc R . .
C3 C 0.4830(10) 0.4909(3) 0.8278(5) 0.0122(11) Uani 1 1 d . . .
H3A H 0.6109 0.5311 0.8708 0.015 Uiso 1 1 calc R . .
C4 C 0.5926(10) 0.4096(3) 0.8708(5) 0.0143(11) Uani 1 1 d . . .
O1 O 0.1637(7) 0.5847(2) 0.5562(4) 0.0174(8) Uani 1 1 d . . .
O2 O 0.5023(7) 0.64063(19) 0.6856(4) 0.0161(8) Uani 1 1 d . . .
O3 O 0.3243(8) 0.43719(19) 0.6186(4) 0.0186(8) Uani 1 1 d . . .
H3 H 0.2026 0.4560 0.5637 0.022 Uiso 1 1 calc R . .
O4 O 0.2279(7) 0.50754(19) 0.8634(4) 0.0146(8) Uani 1 1 d . . .
H4 H 0.1263 0.4687 0.8452 0.018 Uiso 1 1 calc R . .
O5 O 0.4499(8) 0.36055(19) 0.9152(4) 0.0175(8) Uani 1 1 d . . .
O6 O 0.8299(7) 0.3968(2) 0.8516(4) 0.0139(8) Uani 1 1 d . . .
O7 O 1.0574(8) 0.3561(2) 1.1282(4) 0.0174(9) Uani 1 1 d D . .
H1O H 1.205(5) 0.360(3) 1.172(5) 0.021 Uiso 1 1 d D . .
H2O H 0.968(8) 0.3959(19) 1.136(5) 0.021 Uiso 1 1 d D . .
O8 O 1.1066(8) 0.22185(19) 0.9220(4) 0.0174(9) Uani 1 1 d D . .
H3O H 1.007(8) 0.1834(18) 0.921(6) 0.021 Uiso 1 1 d D . .
H4O H 1.244(7) 0.210(3) 0.894(6) 0.021 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
Cs1 O7 3.076(4) 2_656 ?
Cs1 O6 3.078(4) 3_666 ?
Cs1 O2 3.131(3) 4_575 ?
Cs1 O3 3.163(3) 3_666 ?
Cs1 O8 3.272(4) 2_756 ?
Cs1 O5 3.332(4) 2_656 ?
Cs1 O1 3.338(4) . ?
Cs1 O8 3.484(4) 2_656 ?
Cs1 O5 3.533(4) 3_666 ?
Cs1 O8 3.629(4) 3_666 ?
Cs1 O2 3.636(4) . ?
Li1 O5 1.882(10) 1_655 ?
Li1 O6 1.927(11) . ?
Li1 O8 1.930(10) . ?
Li1 O7 1.964(10) . ?
C1 O1 1.248(6) . ?
C1 O2 1.275(6) . ?
C1 C2 1.528(7) . ?
C2 O3 1.416(6) . ?
C2 C3 1.531(8) . ?
C2 H2 1.0000 . ?
C3 O4 1.429(6) . ?
C3 C4 1.527(7) . ?
C3 H3A 1.0000 . ?
C4 O5 1.239(6) . ?
C4 O6 1.269(6) . ?
O3 H3 0.8400 . ?
O4 H4 0.8400 . ?
O7 Cs1 3.731(4) 2_746 ?
O7 H1O 0.822(10) . ?
O7 H2O 0.824(10) . ?
O8 H3O 0.824(10) . ?
O8 H4O 0.822(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cs1 O6 111.98(10) 2_656 3_666 ?
O7 Cs1 O2 72.86(9) 2_656 4_575 ?
O6 Cs1 O2 97.00(9) 3_666 4_575 ?
O7 Cs1 O3 166.59(10) 2_656 3_666 ?
O6 Cs1 O3 64.60(9) 3_666 3_666 ?
O2 Cs1 O3 119.92(10) 4_575 3_666 ?
O7 Cs1 O8 119.05(10) 2_656 2_756 ?
O6 Cs1 O8 128.93(9) 3_666 2_756 ?
O2 Cs1 O8 99.44(9) 4_575 2_756 ?
O3 Cs1 O8 65.26(9) 3_666 2_756 ?
O7 Cs1 O5 66.55(10) 2_656 2_656 ?
O6 Cs1 O5 177.08(9) 3_666 2_656 ?
O2 Cs1 O5 80.17(9) 4_575 2_656 ?
O3 Cs1 O5 117.45(10) 3_666 2_656 ?
O8 Cs1 O5 52.71(9) 2_756 2_656 ?
O7 Cs1 O1 103.73(9) 2_656 . ?
O6 Cs1 O1 84.12(9) 3_666 . ?
O2 Cs1 O1 176.59(9) 4_575 . ?
O3 Cs1 O1 63.47(9) 3_666 . ?
O8 Cs1 O1 82.25(9) 2_756 . ?
O5 Cs1 O1 98.65(9) 2_656 . ?
O7 Cs1 C4 129.70(12) 2_656 3_666 ?
O6 Cs1 C4 22.05(11) 3_666 3_666 ?
O2 Cs1 C4 90.11(11) 4_575 3_666 ?
O3 Cs1 C4 51.10(11) 3_666 3_666 ?
O8 Cs1 C4 110.16(11) 2_756 3_666 ?
O5 Cs1 C4 157.65(11) 2_656 3_666 ?
O1 Cs1 C4 92.08(11) . 3_666 ?
O7 Cs1 O8 57.52(9) 2_656 2_656 ?
O6 Cs1 O8 108.26(9) 3_666 2_656 ?
O2 Cs1 O8 129.63(9) 4_575 2_656 ?
O3 Cs1 O8 110.26(9) 3_666 2_656 ?
O8 Cs1 O8 97.30(11) 2_756 2_656 ?
O5 Cs1 O8 73.26(9) 2_656 2_656 ?
O1 Cs1 O8 47.03(8) . 2_656 ?
C4 Cs1 O8 127.13(11) 3_666 2_656 ?
O7 Cs1 O5 126.58(10) 2_656 3_666 ?
O6 Cs1 O5 38.50(9) 3_666 3_666 ?
O2 Cs1 O5 71.15(8) 4_575 3_666 ?
O3 Cs1 O5 59.68(9) 3_666 3_666 ?
O8 Cs1 O5 104.81(9) 2_756 3_666 ?
O5 Cs1 O5 140.08(11) 2_656 3_666 ?
O1 Cs1 O5 111.37(8) . 3_666 ?
C4 Cs1 O5 20.50(10) 3_666 3_666 ?
O8 Cs1 O5 146.66(9) 2_656 3_666 ?
O7 Cs1 O8 58.91(9) 2_656 3_666 ?
O6 Cs1 O8 58.55(8) 3_666 3_666 ?
O2 Cs1 O8 60.10(9) 4_575 3_666 ?
O3 Cs1 O8 122.05(9) 3_666 3_666 ?
O8 Cs1 O8 159.52(9) 2_756 3_666 ?
O5 Cs1 O8 119.00(8) 2_656 3_666 ?
O1 Cs1 O8 118.24(9) . 3_666 ?
C4 Cs1 O8 71.43(10) 3_666 3_666 ?
O8 Cs1 O8 97.30(10) 2_656 3_666 ?
O5 Cs1 O8 69.20(9) 3_666 3_666 ?
O7 Cs1 O2 107.48(9) 2_656 . ?
O6 Cs1 O2 115.19(8) 3_666 . ?
O2 Cs1 O2 143.58(11) 4_575 . ?
O3 Cs1 O2 65.24(9) 3_666 . ?
O8 Cs1 O2 47.32(9) 2_756 . ?
O5 Cs1 O2 67.73(8) 2_656 . ?
O1 Cs1 O2 37.04(9) . . ?
C4 Cs1 O2 113.17(11) 3_666 . ?
O8 Cs1 O2 57.24(9) 2_656 . ?
O5 Cs1 O2 124.91(8) 3_666 . ?
O8 Cs1 O2 152.18(8) 3_666 . ?
O5 Li1 O6 112.9(5) 1_655 . ?
O5 Li1 O8 100.5(5) 1_655 . ?
O6 Li1 O8 118.5(5) . . ?
O5 Li1 O7 113.4(5) 1_655 . ?
O6 Li1 O7 102.7(5) . . ?
O8 Li1 O7 109.3(5) . . ?
O5 Li1 H4O 80.9(7) 1_655 . ?
O6 Li1 H4O 125.7(17) . . ?
O8 Li1 H4O 19.7(7) . . ?
O7 Li1 H4O 119.8(16) . . ?
Cs1 Li1 H4O 55.8(16) 2_746 . ?
Cs1 Li1 H4O 85.0(9) 2_646 . ?
Cs1 Li1 H4O 73.7(16) 3_666 . ?
O1 C1 O2 124.5(5) . . ?
O1 C1 C2 118.6(5) . . ?
O2 C1 C2 116.9(5) . . ?
O1 C1 Cs1 61.9(3) . . ?
O2 C1 Cs1 75.5(3) . . ?
C2 C1 Cs1 142.4(3) . . ?
O3 C2 C1 112.6(4) . . ?
O3 C2 C3 109.2(4) . . ?
C1 C2 C3 110.9(4) . . ?
O3 C2 Cs1 48.5(2) . 3_666 ?
C1 C2 Cs1 154.4(4) . 3_666 ?
C3 C2 Cs1 93.3(3) . 3_666 ?
O3 C2 H2 108.0 . . ?
C1 C2 H2 108.0 . . ?
C3 C2 H2 108.0 . . ?
Cs1 C2 H2 70.2 3_666 . ?
O4 C3 C4 113.8(4) . . ?
O4 C3 C2 111.1(4) . . ?
C4 C3 C2 109.5(4) . . ?
O4 C3 H3A 107.4 . . ?
C4 C3 H3A 107.4 . . ?
C2 C3 H3A 107.4 . . ?
O5 C4 O6 124.6(5) . . ?
O5 C4 C3 120.6(5) . . ?
O6 C4 C3 114.7(4) . . ?
O5 C4 Cs1 86.8(3) . 3_666 ?
O6 C4 Cs1 65.6(3) . 3_666 ?
C3 C4 Cs1 116.9(3) . 3_666 ?
C1 O1 Cs1 98.8(3) . . ?
C1 O2 Cs1 132.0(3) . 4_576 ?
C1 O2 Cs1 84.6(3) . . ?
Cs1 O2 Cs1 103.74(9) 4_576 . ?
C2 O3 Cs1 111.9(3) . 3_666 ?
C2 O3 H3 109.5 . . ?
Cs1 O3 H3 133.3 3_666 . ?
C3 O4 H4 109.5 . . ?
C4 O5 Li1 147.1(5) . 1_455 ?
C4 O5 Cs1 126.9(3) . 2_646 ?
Li1 O5 Cs1 83.6(3) 1_455 2_646 ?
C4 O5 Cs1 72.7(3) . 3_666 ?
Li1 O5 Cs1 116.8(3) 1_455 3_666 ?
Cs1 O5 Cs1 101.88(9) 2_646 3_666 ?
C4 O6 Li1 129.8(4) . . ?
C4 O6 Cs1 92.4(3) . 3_666 ?
Li1 O6 Cs1 98.3(3) . 3_666 ?
Li1 O7 Cs1 94.5(3) . 2_646 ?
Li1 O7 Cs1 72.0(3) . 2_746 ?
Cs1 O7 Cs1 95.89(9) 2_646 2_746 ?
Li1 O7 H1O 108(4) . . ?
Cs1 O7 H1O 127(4) 2_646 . ?
Cs1 O7 H1O 51(3) 2_746 . ?
Li1 O7 H2O 113(4) . . ?
Cs1 O7 H2O 102(4) 2_646 . ?
Cs1 O7 H2O 161(3) 2_746 . ?
H1O O7 H2O 110.8(19) . . ?
Li1 O8 Cs1 84.7(3) . 2_746 ?
Li1 O8 Cs1 83.2(3) . 2_646 ?
Cs1 O8 Cs1 97.30(11) 2_746 2_646 ?
Li1 O8 Cs1 81.8(3) . 3_666 ?
Cs1 O8 Cs1 158.89(12) 2_746 3_666 ?
Cs1 O8 Cs1 97.09(9) 2_646 3_666 ?
Li1 O8 H3O 140(3) . . ?
Cs1 O8 H3O 118(4) 2_746 . ?
Cs1 O8 H3O 63(3) 2_646 . ?
Cs1 O8 H3O 83(4) 3_666 . ?
Li1 O8 H4O 108(3) . . ?
Cs1 O8 H4O 65(5) 2_746 . ?
Cs1 O8 H4O 157(5) 2_646 . ?
Cs1 O8 H4O 104(5) 3_666 . ?
H3O O8 H4O 111.0(19) . . ?

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
O3 H3 O1 0.84 2.19 2.678(5) 117.0 .
O3 H3 O1 0.84 2.19 2.873(6) 138.2 3_566
O4 H4 O6 0.84 1.94 2.744(5) 159.0 1_455
O7 H1O O2 0.822(10) 1.94(2) 2.737(6) 164(6) 3_767
O7 H2O O4 0.824(10) 1.914(13) 2.735(5) 174(6) 3_667
O8 H3O O1 0.824(10) 1.914(18) 2.725(5) 168(6) 2_646
O8 H4O O2 0.822(10) 2.02(2) 2.792(5) 157(4) 2_746

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.161
_database_code_depnum_ccdc_archive 'CCDC 964978'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            'caesium rubidium D,L-tartrate'
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H4 Cs O6 Rb'
_chemical_formula_sum            'C4 H4 Cs O6 Rb'
_chemical_formula_weight         366.45

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'
Cs Cs -0.3680 2.1192 '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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P3(1)21
_symmetry_space_group_name_Hall  'P 31 2" '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'

_cell_length_a                   7.2835(5)
_cell_length_b                   7.2835(5)
_cell_length_c                   13.2453(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     608.52(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    24195
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    10.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.162
_exptl_absorpt_correction_T_max  0.349
_exptl_absorpt_process_details   'Blessing, 1997'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald sphere'
_diffrn_reflns_number            6141
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         26.99
_reflns_number_total             882
_reflns_number_gt                855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_cell_refinement       'DENZO and  COLLECT'
_computing_data_reduction        'DENZO and COLLECT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?

_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.

The crystal showed combined merohedral and racemic twining, the latter due 
to presence of 16% of the L-form. The introduction of the 
twin matrix [-100 0-10 001] into the structure refinement reduced 
wR2 (for all data) from 0.543 to 0.063 and the ratio of the 
corresponding twin components was 60:40. The refinement of the split metal 
atom position indicated a 1:1 occupancy of Rb and Cs.  
;

_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)+(0.0253P)²+0.8729P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         882
_refine_ls_number_parameters     70
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0627
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.071
_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
Cs1 Cs 0.4622(3) 0.7943(3) 0.95047(16) 0.0323(5) Uani 0.50 1 d P . 1
Rb1 Rb 0.4639(8) 0.7913(9) 0.9504(2) 0.0620(17) Uani 0.50 1 d P . 2
O1 O 0.6747(11) 0.8140(10) 0.7522(4) 0.0473(13) Uani 1 1 d . . .
O2 O 0.7588(10) 0.6035(10) 0.8378(4) 0.0491(15) Uani 1 1 d . . .
O3 O 1.1455(12) 0.7694(11) 0.7535(4) 0.0449(13) Uani 1 1 d D . .
H3 H 1.070(15) 0.663(10) 0.789(7) 0.08(4) Uiso 1 1 d D . .
C1 C 0.7978(12) 0.7497(13) 0.7751(5) 0.0391(17) Uani 1 1 d . . .
C2 C 1.0133(15) 0.8545(13) 0.7231(5) 0.0386(14) Uani 1 1 d . . .
H2 H 1.0888 1.0081 0.7419 0.046 Uiso 1 1 calc R . .


_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
Cs1 O1 2.907(7) 2_665 ?
Cs1 O1 2.918(6) 5_676 ?
Cs1 O1 3.016(5) . ?
Cs1 O2 3.043(6) 4_557 ?
Cs1 O2 3.084(6) 5_566 ?
Cs1 O3 3.201(6) 2_655 ?
Cs1 O3 3.426(6) 1_455 ?
Cs1 O2 3.439(6) . ?
Cs1 O3 3.568(8) 5_576 ?
Rb1 O1 2.922(7) 5_676 ?
Rb1 O1 2.929(9) 2_665 ?
Rb1 O1 3.004(6) . ?
Rb1 O2 3.034(7) 4_557 ?
Rb1 O2 3.074(7) 5_566 ?
Rb1 O3 3.188(7) 2_655 ?
Rb1 O2 3.413(9) . ?
Rb1 O3 3.440(8) 1_455 ?
Rb1 O3 3.597(10) 5_576 ?
O1 C1 1.239(9) . ?
O1 Cs1 2.907(7) 3_564 ?
O1 Cs1 2.918(6) 5_676 ?
O1 Rb1 2.922(7) 5_676 ?
O1 Rb1 2.929(9) 3_564 ?
O2 C1 1.265(9) . ?
O2 Rb1 3.034(7) 4_557 ?
O2 Cs1 3.043(6) 4_557 ?
O2 Rb1 3.074(7) 5_666 ?
O2 Cs1 3.084(6) 5_666 ?
O3 C2 1.439(9) . ?
O3 Rb1 3.188(7) 3_664 ?
O3 Cs1 3.201(6) 3_664 ?
O3 Cs1 3.426(6) 1_655 ?
O3 Rb1 3.440(8) 1_655 ?
O3 Cs1 3.568(8) 5_776 ?
O3 Rb1 3.597(11) 5_776 ?
O3 H3 0.837(9) . ?
C1 C2 1.524(12) . ?
C1 Cs1 3.610(8) 3_564 ?
C1 Rb1 3.635(9) 3_564 ?
C1 Rb1 3.657(9) 5_666 ?
C1 Cs1 3.668(8) 5_666 ?
C2 C2 1.504(13) 6_766 ?
C2 H2 1.0000 . ?

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
O1 Cs1 O1 111.75(18) 2_665 5_676 ?
O1 Cs1 O1 155.42(16) 2_665 . ?
O1 Cs1 O1 64.9(2) 5_676 . ?
O1 Cs1 O2 74.86(16) 2_665 4_557 ?
O1 Cs1 O2 91.15(17) 5_676 4_557 ?
O1 Cs1 O2 128.27(19) . 4_557 ?
O1 Cs1 O2 103.95(17) 2_665 5_566 ?
O1 Cs1 O2 137.13(16) 5_676 5_566 ?
O1 Cs1 O2 72.74(19) . 5_566 ?
O2 Cs1 O2 121.24(12) 4_557 5_566 ?
O1 Cs1 O3 74.46(18) 2_665 2_655 ?
O1 Cs1 O3 144.67(18) 5_676 2_655 ?
O1 Cs1 O3 123.39(19) . 2_655 ?
O2 Cs1 O3 55.86(16) 4_557 2_655 ?
O2 Cs1 O3 67.12(14) 5_566 2_655 ?
O1 Cs1 O3 88.50(16) 2_665 1_455 ?
O1 Cs1 O3 103.99(18) 5_676 1_455 ?
O1 Cs1 O3 69.84(16) . 1_455 ?
O2 Cs1 O3 160.85(19) 4_557 1_455 ?
O2 Cs1 O3 53.14(15) 5_566 1_455 ?
O3 Cs1 O3 111.03(6) 2_655 1_455 ?
O1 Cs1 O2 163.92(15) 2_665 . ?
O1 Cs1 O2 78.78(19) 5_676 . ?
O1 Cs1 O2 39.65(14) . . ?
O2 Cs1 O2 93.33(16) 4_557 . ?
O2 Cs1 O2 72.56(9) 5_566 . ?
O3 Cs1 O2 89.94(17) 2_655 . ?
O3 Cs1 O2 100.98(15) 1_455 . ?
O1 Cs1 C1 175.10(18) 2_665 . ?
O1 Cs1 C1 65.36(18) 5_676 . ?
O1 Cs1 C1 20.19(16) . . ?
O2 Cs1 C1 108.77(18) 4_557 . ?
O2 Cs1 C1 77.18(18) 5_566 . ?
O3 Cs1 C1 110.24(19) 2_655 . ?
O3 Cs1 C1 88.45(18) 1_455 . ?
O2 Cs1 C1 20.98(16) . . ?
O1 Cs1 O3 59.51(14) 2_665 5_576 ?
O1 Cs1 O3 68.80(17) 5_676 5_576 ?
O1 Cs1 O3 98.72(14) . 5_576 ?
O2 Cs1 O3 114.90(15) 4_557 5_576 ?
O2 Cs1 O3 113.39(16) 5_566 5_576 ?
O3 Cs1 O3 133.01(15) 2_655 5_576 ?
O3 Cs1 O3 61.85(18) 1_455 5_576 ?
O2 Cs1 O3 136.50(14) . 5_576 ?
C1 Cs1 O3 115.61(16) . 5_576 ?
O1 Cs1 C1 18.12(16) 2_665 2_665 ?
O1 Cs1 C1 93.72(19) 5_676 2_665 ?
O1 Cs1 C1 145.22(17) . 2_665 ?
O2 Cs1 C1 76.03(17) 4_557 2_665 ?
O2 Cs1 C1 119.30(19) 5_566 2_665 ?
O3 Cs1 C1 90.20(17) 2_655 2_665 ?
O3 Cs1 C1 91.12(16) 1_455 2_665 ?
O2 Cs1 C1 166.96(19) . 2_665 ?
C1 Cs1 C1 158.23(12) . 2_665 ?
O3 Cs1 C1 46.66(13) 5_576 2_665 ?
O1 Cs1 C1 92.70(17) 2_665 5_566 ?
O1 Cs1 C1 154.20(17) 5_676 5_566 ?
O1 Cs1 C1 89.50(19) . 5_566 ?
O2 Cs1 C1 103.58(17) 4_557 5_566 ?
O2 Cs1 C1 19.21(14) 5_566 5_566 ?
O3 Cs1 C1 48.30(15) 2_655 5_566 ?
O3 Cs1 C1 67.21(16) 1_455 5_566 ?
O2 Cs1 C1 79.31(17) . 5_566 ?
C1 Cs1 C1 89.64(15) . 5_566 ?
O3 Cs1 C1 121.13(17) 5_576 5_566 ?
C1 Cs1 C1 110.2(2) 2_665 5_566 ?
O1 Rb1 O1 111.0(3) 5_676 2_665 ?
O1 Rb1 O1 65.0(3) 5_676 . ?
O1 Rb1 O1 154.5(3) 2_665 . ?
O1 Rb1 O2 91.25(19) 5_676 4_557 ?
O1 Rb1 O2 74.68(17) 2_665 4_557 ?
O1 Rb1 O2 129.1(3) . 4_557 ?
O1 Rb1 O2 137.42(19) 5_676 5_566 ?
O1 Rb1 O2 103.7(2) 2_665 5_566 ?
O1 Rb1 O2 73.0(2) . 5_566 ?
O2 Rb1 O2 121.9(2) 4_557 5_566 ?
O1 Rb1 O3 145.2(2) 5_676 2_655 ?
O1 Rb1 O3 74.38(19) 2_665 2_655 ?
O1 Rb1 O3 124.3(3) . 2_655 ?
O2 Rb1 O3 56.08(18) 4_557 2_655 ?
O2 Rb1 O3 67.41(17) 5_566 2_655 ?
O1 Rb1 O2 79.2(2) 5_676 . ?
O1 Rb1 O2 164.6(2) 2_665 . ?
O1 Rb1 O2 39.94(15) . . ?
O2 Rb1 O2 94.0(2) 4_557 . ?
O2 Rb1 O2 73.06(16) 5_566 . ?
O3 Rb1 O2 90.6(2) 2_655 . ?
O1 Rb1 O3 103.6(2) 5_676 1_455 ?
O1 Rb1 O3 87.9(2) 2_665 1_455 ?
O1 Rb1 O3 69.78(17) . 1_455 ?
O2 Rb1 O3 160.4(2) 4_557 1_455 ?
O2 Rb1 O3 53.06(17) 5_566 1_455 ?
O3 Rb1 O3 111.02(14) 2_655 1_455 ?
O2 Rb1 O3 101.25(17) . 1_455 ?
O1 Rb1 C1 65.6(2) 5_676 . ?
O1 Rb1 C1 174.3(3) 2_665 . ?
O1 Rb1 C1 20.35(16) . . ?
O2 Rb1 C1 109.5(3) 4_557 . ?
O2 Rb1 C1 77.61(19) 5_566 . ?
O3 Rb1 C1 111.1(3) 2_655 . ?
O2 Rb1 C1 21.12(16) . . ?
O3 Rb1 C1 88.55(18) 1_455 . ?
O1 Rb1 O3 68.3(2) 5_676 5_576 ?
O1 Rb1 O3 59.0(2) 2_665 5_576 ?
O1 Rb1 O3 98.32(17) . 5_576 ?
O2 Rb1 O3 114.3(2) 4_557 5_576 ?
O2 Rb1 O3 112.9(2) 5_566 5_576 ?
O3 Rb1 O3 132.4(2) 2_655 5_576 ?
O2 Rb1 O3 136.40(17) . 5_576 ?
O3 Rb1 O3 61.4(2) 1_455 5_576 ?
C1 Rb1 O3 115.37(19) . 5_576 ?
O1 Rb1 C1 93.1(2) 5_676 2_665 ?
O1 Rb1 C1 17.95(17) 2_665 2_665 ?
O1 Rb1 C1 144.5(2) . 2_665 ?
O2 Rb1 C1 75.74(18) 4_557 2_665 ?
O2 Rb1 C1 118.8(2) 5_566 2_665 ?
O3 Rb1 C1 89.96(18) 2_655 2_665 ?
O2 Rb1 C1 167.2(2) . 2_665 ?
O3 Rb1 C1 90.5(2) 1_455 2_665 ?
C1 Rb1 C1 157.78(18) . 2_665 ?
O3 Rb1 C1 46.29(17) 5_576 2_665 ?
O1 Rb1 C1 154.8(2) 5_676 5_566 ?
O1 Rb1 C1 92.6(2) 2_665 5_566 ?
O1 Rb1 C1 89.9(2) . 5_566 ?
O2 Rb1 C1 104.0(2) 4_557 5_566 ?
O2 Rb1 C1 19.28(15) 5_566 5_566 ?
O3 Rb1 C1 48.48(16) 2_655 5_566 ?
O2 Rb1 C1 79.8(2) . 5_566 ?
O3 Rb1 C1 67.21(18) 1_455 5_566 ?
C1 Rb1 C1 90.14(19) . 5_566 ?
O3 Rb1 C1 120.6(2) 5_576 5_566 ?
C1 Rb1 C1 109.9(2) 2_665 5_566 ?
C1 O1 Cs1 115.0(5) . 3_564 ?
C1 O1 Cs1 141.2(6) . 5_676 ?
Cs1 O1 Cs1 98.49(18) 3_564 5_676 ?
C1 O1 Rb1 140.6(6) . 5_676 ?
Cs1 O1 Rb1 99.0(2) 3_564 5_676 ?
Cs1 O1 Rb1 0.6(2) 5_676 5_676 ?
C1 O1 Rb1 115.3(5) . 3_564 ?
Cs1 O1 Rb1 0.41(15) 3_564 3_564 ?
Cs1 O1 Rb1 98.3(2) 5_676 3_564 ?
Rb1 O1 Rb1 98.8(2) 5_676 3_564 ?
C1 O1 Rb1 102.2(4) . . ?
Cs1 O1 Rb1 105.1(2) 3_564 . ?
Cs1 O1 Rb1 86.46(17) 5_676 . ?
Rb1 O1 Rb1 86.7(2) 5_676 . ?
Rb1 O1 Rb1 104.8(2) 3_564 . ?
C1 O1 Cs1 102.7(4) . . ?
Cs1 O1 Cs1 105.1(2) 3_564 . ?
Cs1 O1 Cs1 85.94(17) 5_676 . ?
Rb1 O1 Cs1 86.17(14) 5_676 . ?
Rb1 O1 Cs1 104.7(2) 3_564 . ?
Rb1 O1 Cs1 0.53(18) . . ?
C1 O2 Rb1 150.1(5) . 4_557 ?
C1 O2 Cs1 150.2(5) . 4_557 ?
Rb1 O2 Cs1 0.55(18) 4_557 4_557 ?
C1 O2 Rb1 107.4(5) . 5_666 ?
Rb1 O2 Rb1 100.62(19) 4_557 5_666 ?
Cs1 O2 Rb1 100.3(2) 4_557 5_666 ?
C1 O2 Cs1 107.5(4) . 5_666 ?
Rb1 O2 Cs1 100.6(2) 4_557 5_666 ?
Cs1 O2 Cs1 100.26(18) 4_557 5_666 ?
Rb1 O2 Cs1 0.53(19) 5_666 5_666 ?
C1 O2 Rb1 82.6(4) . . ?
Rb1 O2 Rb1 84.3(2) 4_557 . ?
Cs1 O2 Rb1 84.83(14) 4_557 . ?
Rb1 O2 Rb1 136.8(3) 5_666 . ?
Cs1 O2 Rb1 136.2(2) 5_666 . ?
C1 O2 Cs1 82.3(4) . . ?
Rb1 O2 Cs1 84.50(18) 4_557 . ?
Cs1 O2 Cs1 85.04(15) 4_557 . ?
Rb1 O2 Cs1 136.8(2) 5_666 . ?
Cs1 O2 Cs1 136.3(2) 5_666 . ?
Rb1 O2 Cs1 0.24(11) . . ?
C2 O3 Rb1 128.1(4) . 3_664 ?
C2 O3 Cs1 128.4(4) . 3_664 ?
Rb1 O3 Cs1 0.49(18) 3_664 3_664 ?
C2 O3 Cs1 140.2(4) . 1_655 ?
Rb1 O3 Cs1 90.7(2) 3_664 1_655 ?
Cs1 O3 Cs1 90.32(15) 3_664 1_655 ?
C2 O3 Rb1 140.6(4) . 1_655 ?
Rb1 O3 Rb1 90.25(15) 3_664 1_655 ?
Cs1 O3 Rb1 89.9(2) 3_664 1_655 ?
Cs1 O3 Rb1 0.45(15) 1_655 1_655 ?
C2 O3 Cs1 102.9(5) . 5_776 ?
Rb1 O3 Cs1 81.6(2) 3_664 5_776 ?
Cs1 O3 Cs1 81.16(15) 3_664 5_776 ?
Cs1 O3 Cs1 70.64(14) 1_655 5_776 ?
Rb1 O3 Cs1 70.72(15) 1_655 5_776 ?
C2 O3 Rb1 103.0(5) . 5_776 ?
Rb1 O3 Rb1 81.56(18) 3_664 5_776 ?
Cs1 O3 Rb1 81.13(18) 3_664 5_776 ?
Cs1 O3 Rb1 70.51(14) 1_655 5_776 ?
Rb1 O3 Rb1 70.59(18) 1_655 5_776 ?
Cs1 O3 Rb1 0.13(11) 5_776 5_776 ?
C2 O3 H3 107(8) . . ?
Rb1 O3 H3 95(8) 3_664 . ?
Cs1 O3 H3 95(8) 3_664 . ?
Cs1 O3 H3 74(8) 1_655 . ?
Rb1 O3 H3 74(8) 1_655 . ?
Cs1 O3 H3 145(8) 5_776 . ?
Rb1 O3 H3 145(8) 5_776 . ?
O1 C1 O2 125.4(7) . . ?
O1 C1 C2 117.3(7) . . ?
O2 C1 C2 117.4(7) . . ?
O1 C1 Rb1 57.5(4) . . ?
O2 C1 Rb1 76.3(4) . . ?
C2 C1 Rb1 147.9(5) . . ?
O1 C1 Cs1 57.1(4) . . ?
O2 C1 Cs1 76.7(4) . . ?
C2 C1 Cs1 147.7(5) . . ?
Rb1 C1 Cs1 0.38(14) . . ?
O1 C1 Cs1 46.9(4) . 3_564 ?
O2 C1 Cs1 104.7(5) . 3_564 ?
C2 C1 Cs1 117.7(4) . 3_564 ?
Rb1 C1 Cs1 82.86(19) . 3_564 ?
Cs1 C1 Cs1 82.75(16) . 3_564 ?
O1 C1 Rb1 46.8(4) . 3_564 ?
O2 C1 Rb1 104.5(5) . 3_564 ?
C2 C1 Rb1 117.9(5) . 3_564 ?
Rb1 C1 Rb1 82.61(18) . 3_564 ?
Cs1 C1 Rb1 82.50(19) . 3_564 ?
Cs1 C1 Rb1 0.26(11) 3_564 3_564 ?
O1 C1 Rb1 121.1(6) . 5_666 ?
O2 C1 Rb1 53.3(4) . 5_666 ?
C2 C1 Rb1 94.8(4) . 5_666 ?
Rb1 C1 Rb1 115.3(2) . 5_666 ?
Cs1 C1 Rb1 115.6(2) . 5_666 ?
Cs1 C1 Rb1 74.99(19) 3_564 5_666 ?
Rb1 C1 Rb1 75.06(19) 3_564 5_666 ?
O1 C1 Cs1 120.7(5) . 5_666 ?
O2 C1 Cs1 53.3(4) . 5_666 ?
C2 C1 Cs1 95.2(4) . 5_666 ?
Rb1 C1 Cs1 114.9(2) . 5_666 ?
Cs1 C1 Cs1 115.2(2) . 5_666 ?
Cs1 C1 Cs1 74.64(14) 3_564 5_666 ?
Rb1 C1 Cs1 74.70(16) 3_564 5_666 ?
Rb1 C1 Cs1 0.44(16) 5_666 5_666 ?
O3 C2 C2 110.1(6) . 6_766 ?
O3 C2 C1 113.6(6) . . ?
C2 C2 C1 110.5(9) 6_766 . ?
O3 C2 H2 107.5 . . ?
C2 C2 H2 107.5 6_766 . ?
C1 C2 H2 107.5 . . ?

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
O3 H3 O2 0.837(9) 2.18(10) 2.690(9) 119(9) .
O3 H3 O2 0.837(9) 2.37(10) 2.928(8) 125(10) 5_666

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.097



#===END=
_database_code_depnum_ccdc_archive 'CCDC 964979'
