# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Chun-ying Duan'
_publ_contact_author_email       DUANCY@NJU.EDU.CN

_publ_section_title              
;
Lanthanide Triple-Stranded Helicates
as Luminescent Chemosensors for the Selective Sensing of Magnesium Ions
;
loop_
_publ_author_name
'Chun-ying Duan.'
'Dapeng Dong.'
'Cheng He.'
'Yang Liu.'
'Xiang Zhu.'

# Attachment 'C002278ksq.cif'

data_ref2278ksq
_database_code_depnum_ccdc_archive 'CCDC 764356'
#TrackingRef 'C002278ksq.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C51 H42 Ce2 N12 O12. 6(C H4 O). 6(H2 O)'
_chemical_formula_sum            'C57 H78 Ce2 N12 O24'
_chemical_formula_weight         1595.21

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'
Ce Ce -0.2486 2.6331 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'-x, -x+y, -z+1/2'
'x-y, -y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'x, x-y, z-1/2'
'-x+y, y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'

_cell_length_a                   14.5854(4)
_cell_length_b                   14.5854(4)
_cell_length_c                   54.524(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     10045.1(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4872
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_T_max  0.7643
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
#_diffrn_reflns_number 12711
#_diffrn_reflns_av_R_equivalents 0.0366
#_diffrn_reflns_av_sigmaI/netI 0.0434
_diffrn_reflns_number            2575
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         27.61
_reflns_number_total             2575
_reflns_number_gt                1290
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The asymmetric unit has 1/6 of the metal complex and the compound has
crystallographically imposed 32 symmetry

Difference maps showed the presence of disordered partial-occupancy methanol
and water molecules. These contributions were removed from the structure
factor file using the SQUEEZE routine of PLATON.
See the .spf file at the end of this CIF.
This showed that there were approximately 896 electrons removed during the
SQUEEZE process. With Z = 36 in space group R-3c this would
correspond with approximately 25 electrons per asymmetric unit.
A formulation with 1 methanol amd 1 water per asymmetric unit would correspond
with CH~4~O.H~2~O or CH~6~O~2~ which would 28 electrons per asymmetric unit.
Accordingly the overall formula would then be reported as:
'C57 H42 Ce2 N12 O22'. 6(C H4 O). 6(H2 O)' with a formula weight of 1595.21.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+21.1945P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    const
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2575
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1898
_refine_ls_wR_factor_gt          0.1585
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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
Ce1 Ce 1.0000 1.0000 0.686900(10) 0.0797(3) Uani 1 3 d S . .
O1 O 0.8649(4) 0.9333(4) 0.66157(8) 0.1003(14) Uani 1 1 d . . .
O2 O 1.0409(4) 0.9113(4) 0.72091(7) 0.0906(12) Uani 1 1 d . . .
N1 N 0.8671(5) 0.7950(4) 0.69460(9) 0.0868(14) Uani 1 1 d . . .
N2 N 0.8892(4) 0.7565(4) 0.71574(9) 0.0848(15) Uani 1 1 d . . .
H2A H 0.8456 0.6947 0.7210 0.102 Uiso 1 1 d R . .
C1 C 0.6457(7) 0.6681(7) 0.65233(14) 0.121(3) Uani 1 1 d . . .
H1A H 0.6145 0.6022 0.6600 0.145 Uiso 1 1 calc R . .
C2 C 0.5997(7) 0.6824(8) 0.63164(15) 0.130(3) Uani 1 1 d . . .
H2B H 0.5389 0.6261 0.6250 0.156 Uiso 1 1 calc R . .
C3 C 0.6445(8) 0.7798(10) 0.62118(14) 0.135(3) Uani 1 1 d . . .
H3B H 0.6124 0.7898 0.6075 0.162 Uiso 1 1 calc R . .
C4 C 0.7346(8) 0.8631(7) 0.63009(13) 0.114(3) Uani 1 1 d . . .
H4A H 0.7657 0.9279 0.6220 0.137 Uiso 1 1 calc R . .
C5 C 0.7815(6) 0.8509(7) 0.65197(11) 0.0955(19) Uani 1 1 d . . .
C6 C 0.7390(5) 0.7520(5) 0.66184(11) 0.0890(18) Uani 1 1 d . . .
C7 C 0.7811(6) 0.7279(5) 0.68383(11) 0.0980(19) Uani 1 1 d . . .
H7A H 0.7431 0.6601 0.6904 0.118 Uiso 1 1 calc R . .
C8 C 0.9778(6) 0.8190(6) 0.72800(11) 0.0857(17) Uani 1 1 d . . .
C9 C 1.0000 0.7727(6) 0.7500 0.091(3) Uani 1 2 d S . .
H9A H 0.9395 0.7033 0.7533 0.109 Uiso 0.50 1 calc PR . .
H9B H 1.0605 0.7638 0.7467 0.109 Uiso 0.50 1 calc PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ce1 0.0892(3) 0.0892(3) 0.0607(4) 0.000 0.000 0.04462(17)
O1 0.120(4) 0.098(3) 0.083(3) 0.007(2) -0.022(3) 0.055(3)
O2 0.103(3) 0.108(3) 0.065(2) -0.003(2) -0.012(2) 0.056(3)
N1 0.104(4) 0.091(3) 0.069(3) -0.012(3) -0.023(3) 0.052(3)
N2 0.106(4) 0.072(3) 0.069(3) -0.007(2) -0.035(3) 0.039(3)
C1 0.142(6) 0.113(6) 0.098(5) -0.020(4) -0.051(5) 0.057(5)
C2 0.147(7) 0.136(7) 0.103(5) -0.039(5) -0.065(5) 0.068(6)
C3 0.173(9) 0.180(9) 0.090(5) -0.035(6) -0.066(6) 0.117(9)
C4 0.146(7) 0.140(6) 0.073(4) -0.005(4) -0.028(5) 0.083(6)
C5 0.120(5) 0.109(5) 0.063(3) -0.002(4) -0.016(4) 0.061(5)
C6 0.108(5) 0.093(4) 0.076(4) -0.022(3) -0.037(3) 0.059(4)
C7 0.120(5) 0.091(4) 0.080(4) -0.008(3) -0.028(4) 0.050(4)
C8 0.103(5) 0.088(4) 0.077(4) -0.005(3) -0.018(3) 0.056(4)
C9 0.104(6) 0.079(4) 0.099(6) -0.020(2) -0.040(5) 0.052(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ce1 O1 2.196(5) . ?
Ce1 O1 2.196(5) 2_765 ?
Ce1 O1 2.196(5) 3_675 ?
Ce1 O2 2.498(4) 2_765 ?
Ce1 O2 2.498(4) 3_675 ?
Ce1 O2 2.498(4) . ?
Ce1 N1 2.661(6) 2_765 ?
Ce1 N1 2.661(6) . ?
Ce1 N1 2.661(6) 3_675 ?
O1 C5 1.317(9) . ?
O2 C8 1.253(7) . ?
N1 C7 1.284(8) . ?
N1 N2 1.389(7) . ?
N2 C8 1.330(8) . ?
N2 H2A 0.8531 . ?
C1 C2 1.381(10) . ?
C1 C6 1.398(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.358(12) . ?
C2 H2B 0.9300 . ?
C3 C4 1.357(12) . ?
C3 H3B 0.9300 . ?
C4 C5 1.430(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.365(9) . ?
C6 C7 1.467(8) . ?
C7 H7A 0.9300 . ?
C8 C9 1.489(7) . ?
C9 C8 1.489(7) 5_766 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?

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 Ce1 O1 84.6(2) . 2_765 ?
O1 Ce1 O1 84.6(2) . 3_675 ?
O1 Ce1 O1 84.6(2) 2_765 3_675 ?
O1 Ce1 O2 144.37(17) . 2_765 ?
O1 Ce1 O2 129.14(16) 2_765 2_765 ?
O1 Ce1 O2 87.51(17) 3_675 2_765 ?
O1 Ce1 O2 87.51(17) . 3_675 ?
O1 Ce1 O2 144.37(17) 2_765 3_675 ?
O1 Ce1 O2 129.14(15) 3_675 3_675 ?
O2 Ce1 O2 70.93(16) 2_765 3_675 ?
O1 Ce1 O2 129.14(16) . . ?
O1 Ce1 O2 87.51(17) 2_765 . ?
O1 Ce1 O2 144.37(17) 3_675 . ?
O2 Ce1 O2 70.93(16) 2_765 . ?
O2 Ce1 O2 70.93(16) 3_675 . ?
O1 Ce1 N1 148.97(18) . 2_765 ?
O1 Ce1 N1 67.23(15) 2_765 2_765 ?
O1 Ce1 N1 80.08(17) 3_675 2_765 ?
O2 Ce1 N1 61.92(15) 2_765 2_765 ?
O2 Ce1 N1 122.95(15) 3_675 2_765 ?
O2 Ce1 N1 64.88(16) . 2_765 ?
O1 Ce1 N1 67.23(15) . . ?
O1 Ce1 N1 80.08(17) 2_765 . ?
O1 Ce1 N1 148.97(18) 3_675 . ?
O2 Ce1 N1 122.95(15) 2_765 . ?
O2 Ce1 N1 64.88(16) 3_675 . ?
O2 Ce1 N1 61.92(15) . . ?
N1 Ce1 N1 117.56(6) 2_765 . ?
O1 Ce1 N1 80.08(17) . 3_675 ?
O1 Ce1 N1 148.97(18) 2_765 3_675 ?
O1 Ce1 N1 67.23(15) 3_675 3_675 ?
O2 Ce1 N1 64.88(16) 2_765 3_675 ?
O2 Ce1 N1 61.92(15) 3_675 3_675 ?
O2 Ce1 N1 122.95(15) . 3_675 ?
N1 Ce1 N1 117.56(6) 2_765 3_675 ?
N1 Ce1 N1 117.56(6) . 3_675 ?
C5 O1 Ce1 150.4(4) . . ?
C8 O2 Ce1 123.3(4) . . ?
C7 N1 N2 114.1(5) . . ?
C7 N1 Ce1 132.0(4) . . ?
N2 N1 Ce1 113.5(4) . . ?
C8 N2 N1 118.9(5) . . ?
C8 N2 H2A 120.7 . . ?
N1 N2 H2A 120.5 . . ?
C2 C1 C6 120.3(8) . . ?
C2 C1 H1A 119.9 . . ?
C6 C1 H1A 119.9 . . ?
C3 C2 C1 119.1(8) . . ?
C3 C2 H2B 120.5 . . ?
C1 C2 H2B 120.5 . . ?
C2 C3 C4 122.0(7) . . ?
C2 C3 H3B 119.0 . . ?
C4 C3 H3B 119.0 . . ?
C3 C4 C5 119.8(8) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
O1 C5 C6 122.1(6) . . ?
O1 C5 C4 120.0(7) . . ?
C6 C5 C4 117.9(7) . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 C7 123.5(6) . . ?
C1 C6 C7 115.7(6) . . ?
N1 C7 C6 123.9(6) . . ?
N1 C7 H7A 118.0 . . ?
C6 C7 H7A 118.0 . . ?
O2 C8 N2 121.4(5) . . ?
O2 C8 C9 121.8(5) . . ?
N2 C8 C9 116.8(6) . . ?
C8 C9 C8 111.6(7) 5_766 . ?
C8 C9 H9A 109.3 5_766 . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 5_766 . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ce1 O1 C5 70.2(11) 2_765 . . . ?
O1 Ce1 O1 C5 155.3(9) 3_675 . . . ?
O2 Ce1 O1 C5 -126.5(9) 2_765 . . . ?
O2 Ce1 O1 C5 -75.0(10) 3_675 . . . ?
O2 Ce1 O1 C5 -12.2(11) . . . . ?
N1 Ce1 O1 C5 94.8(10) 2_765 . . . ?
N1 Ce1 O1 C5 -11.2(9) . . . . ?
N1 Ce1 O1 C5 -136.9(10) 3_675 . . . ?
O1 Ce1 O2 C8 -7.8(6) . . . . ?
O1 Ce1 O2 C8 -88.8(5) 2_765 . . . ?
O1 Ce1 O2 C8 -166.1(5) 3_675 . . . ?
O2 Ce1 O2 C8 138.0(5) 2_765 . . . ?
O2 Ce1 O2 C8 62.3(5) 3_675 . . . ?
N1 Ce1 O2 C8 -154.8(5) 2_765 . . . ?
N1 Ce1 O2 C8 -8.8(5) . . . . ?
N1 Ce1 O2 C8 97.4(5) 3_675 . . . ?
O1 Ce1 N1 C7 0.8(6) . . . . ?
O1 Ce1 N1 C7 -87.5(6) 2_765 . . . ?
O1 Ce1 N1 C7 -25.8(8) 3_675 . . . ?
O2 Ce1 N1 C7 141.9(6) 2_765 . . . ?
O2 Ce1 N1 C7 99.1(6) 3_675 . . . ?
O2 Ce1 N1 C7 -180.0(7) . . . . ?
N1 Ce1 N1 C7 -145.2(6) 2_765 . . . ?
N1 Ce1 N1 C7 65.4(7) 3_675 . . . ?
O1 Ce1 N1 N2 -171.4(5) . . . . ?
O1 Ce1 N1 N2 100.3(4) 2_765 . . . ?
O1 Ce1 N1 N2 162.0(3) 3_675 . . . ?
O2 Ce1 N1 N2 -30.2(5) 2_765 . . . ?
O2 Ce1 N1 N2 -73.0(4) 3_675 . . . ?
O2 Ce1 N1 N2 7.8(4) . . . . ?
N1 Ce1 N1 N2 42.6(5) 2_765 . . . ?
N1 Ce1 N1 N2 -106.8(3) 3_675 . . . ?
C7 N1 N2 C8 178.5(6) . . . . ?
Ce1 N1 N2 C8 -7.8(7) . . . . ?
C6 C1 C2 C3 -2.1(14) . . . . ?
C1 C2 C3 C4 1.6(15) . . . . ?
C2 C3 C4 C5 -3.7(14) . . . . ?
Ce1 O1 C5 C6 12.6(14) . . . . ?
Ce1 O1 C5 C4 -165.5(7) . . . . ?
C3 C4 C5 O1 -175.5(7) . . . . ?
C3 C4 C5 C6 6.3(12) . . . . ?
O1 C5 C6 C1 175.0(7) . . . . ?
C4 C5 C6 C1 -6.9(11) . . . . ?
O1 C5 C6 C7 0.2(11) . . . . ?
C4 C5 C6 C7 178.4(7) . . . . ?
C2 C1 C6 C5 4.9(12) . . . . ?
C2 C1 C6 C7 -179.9(8) . . . . ?
N2 N1 C7 C6 177.2(6) . . . . ?
Ce1 N1 C7 C6 5.1(11) . . . . ?
C5 C6 C7 N1 -6.7(12) . . . . ?
C1 C6 C7 N1 178.4(7) . . . . ?
Ce1 O2 C8 N2 8.6(8) . . . . ?
Ce1 O2 C8 C9 -173.4(4) . . . . ?
N1 N2 C8 O2 0.3(9) . . . . ?
N1 N2 C8 C9 -177.7(5) . . . . ?
O2 C8 C9 C8 54.2(5) . . . 5_766 ?
N2 C8 C9 C8 -127.8(6) . . . 5_766 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.61
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.081

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.193 -0.028 -0.001 3277 896 ' '
_platon_squeeze_details          
;

With Z = 36 in space group R-3c this would correspond with approximately 25
electrons per asymmetric unit.
The asymmetric unit has 1/6 of the metal complex and has crystallograpgically
imposed 32 symmetry
A formulation with 1 methanol amd 1 water per asymmetric unit would correspond
with CH~4~O.H~2~O or CH~6~O~2~ which would have 28 electrons
per asymmetric unit.
Accordingly the overall formula would then be reported as:
'C57 H42 Ce2 N12 O22'. 6(C H4 O). 6(H2 O)' with a formula weight of 1595.21

;