# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'ProfD Richard Dronskowski'
_publ_contact_author_address     
;
Institute of Inorganic Chemistry
RWTH
Aachen
52056
GERMANY
;

_publ_contact_author_email       DRONS@HAL9000.AC.RWTH-AACHEN.DE

_publ_section_title              
;
LiSr2(NCN)I3: the first empty tetrahedral
strontium(II) cluster coordinated by carbodiimide units but without
strontium-strontium bonding
;
loop_
_publ_author_name
'Richard Dronskowski'
'Jorg von Appen'
'Wuping Liao'

data_a170m
_database_code_depnum_ccdc_archive 'CCDC 241601'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            'Li Sr2 C N2 I3'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C I3 Li N2 Sr2'
_chemical_formula_weight         602.91

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'
Li Li -0.0003 0.0001 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F d -3 m'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+1/4, z+1/2'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, -y+3/4, -z+1/4'
'z, x, y'
'z+1/2, -x+3/4, -y+1/4'
'-z+3/4, -x+1/4, y+1/2'
'-z+1/4, x+1/2, -y+3/4'
'y, z, x'
'-y+1/4, z+1/2, -x+3/4'
'y+1/2, -z+3/4, -x+1/4'
'-y+3/4, -z+1/4, x+1/2'
'y+3/4, x+1/4, -z+1/2'
'-y, -x, -z'
'y+1/4, -x+1/2, z+3/4'
'-y+1/2, x+3/4, z+1/4'
'x+3/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+1/4'
'-x, -z, -y'
'x+1/4, -z+1/2, y+3/4'
'z+3/4, y+1/4, -x+1/2'
'z+1/4, -y+1/2, x+3/4'
'-z+1/2, y+3/4, x+1/4'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+1/4, y+1, -z+5/4'
'x+1/2, -y+5/4, -z+3/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+5/4, -y+3/4'
'-z+3/4, -x+3/4, y+1'
'-z+1/4, x+1, -y+5/4'
'y, z+1/2, x+1/2'
'-y+1/4, z+1, -x+5/4'
'y+1/2, -z+5/4, -x+3/4'
'-y+3/4, -z+3/4, x+1'
'y+3/4, x+3/4, -z+1'
'-y, -x+1/2, -z+1/2'
'y+1/4, -x+1, z+5/4'
'-y+1/2, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1'
'-x+1/2, z+5/4, y+3/4'
'-x, -z+1/2, -y+1/2'
'x+1/4, -z+1, y+5/4'
'z+3/4, y+3/4, -x+1'
'z+1/4, -y+1, x+5/4'
'-z+1/2, y+5/4, x+3/4'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+5/4, -y+1/4, z+1'
'-x+3/4, y+1/2, -z+5/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x, y+1/2'
'z+1, -x+3/4, -y+3/4'
'-z+5/4, -x+1/4, y+1'
'-z+3/4, x+1/2, -y+5/4'
'y+1/2, z, x+1/2'
'-y+3/4, z+1/2, -x+5/4'
'y+1, -z+3/4, -x+3/4'
'-y+5/4, -z+1/4, x+1'
'y+5/4, x+1/4, -z+1'
'-y+1/2, -x, -z+1/2'
'y+3/4, -x+1/2, z+5/4'
'-y+1, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1'
'-x+1, z+3/4, y+3/4'
'-x+1/2, -z, -y+1/2'
'x+3/4, -z+1/2, y+5/4'
'z+5/4, y+1/4, -x+1'
'z+3/4, -y+1/2, x+5/4'
'-z+1, y+3/4, x+3/4'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+5/4, -y+3/4, z+1/2'
'-x+3/4, y+1, -z+3/4'
'x+1, -y+5/4, -z+1/4'
'z+1/2, x+1/2, y'
'z+1, -x+5/4, -y+1/4'
'-z+5/4, -x+3/4, y+1/2'
'-z+3/4, x+1, -y+3/4'
'y+1/2, z+1/2, x'
'-y+3/4, z+1, -x+3/4'
'y+1, -z+5/4, -x+1/4'
'-y+5/4, -z+3/4, x+1/2'
'y+5/4, x+3/4, -z+1/2'
'-y+1/2, -x+1/2, -z'
'y+3/4, -x+1, z+3/4'
'-y+1, x+5/4, z+1/4'
'x+5/4, z+3/4, -y+1/2'
'-x+1, z+5/4, y+1/4'
'-x+1/2, -z+1/2, -y'
'x+3/4, -z+1, y+3/4'
'z+5/4, y+3/4, -x+1/2'
'z+3/4, -y+1, x+3/4'
'-z+1, y+5/4, x+1/4'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x-3/4, y-1/4, -z-1/2'
'x-1/4, -y-1/2, z-3/4'
'-x-1/2, y-3/4, z-1/4'
'-z, -x, -y'
'-z-1/2, x-3/4, y-1/4'
'z-3/4, x-1/4, -y-1/2'
'z-1/4, -x-1/2, y-3/4'
'-y, -z, -x'
'y-1/4, -z-1/2, x-3/4'
'-y-1/2, z-3/4, x-1/4'
'y-3/4, z-1/4, -x-1/2'
'-y-3/4, -x-1/4, z-1/2'
'y, x, z'
'-y-1/4, x-1/2, -z-3/4'
'y-1/2, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y-1/2'
'x-1/2, -z-3/4, -y-1/4'
'x, z, y'
'-x-1/4, z-1/2, -y-3/4'
'-z-3/4, -y-1/4, x-1/2'
'-z-1/4, y-1/2, -x-3/4'
'z-1/2, -y-3/4, -x-1/4'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x-3/4, y+1/4, -z'
'x-1/4, -y, z-1/4'
'-x-1/2, y-1/4, z+1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x-1/4, y+1/4'
'z-3/4, x+1/4, -y'
'z-1/4, -x, y-1/4'
'-y, -z+1/2, -x+1/2'
'y-1/4, -z, x-1/4'
'-y-1/2, z-1/4, x+1/4'
'y-3/4, z+1/4, -x'
'-y-3/4, -x+1/4, z'
'y, x+1/2, z+1/2'
'-y-1/4, x, -z-1/4'
'y-1/2, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y'
'x-1/2, -z-1/4, -y+1/4'
'x, z+1/2, y+1/2'
'-x-1/4, z, -y-1/4'
'-z-3/4, -y+1/4, x'
'-z-1/4, y, -x-1/4'
'z-1/2, -y-1/4, -x+1/4'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-1/4, -z'
'x+1/4, -y-1/2, z-1/4'
'-x, y-3/4, z+1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-3/4, y+1/4'
'z-1/4, x-1/4, -y'
'z+1/4, -x-1/2, y-1/4'
'-y+1/2, -z, -x+1/2'
'y+1/4, -z-1/2, x-1/4'
'-y, z-3/4, x+1/4'
'y-1/4, z-1/4, -x'
'-y-1/4, -x-1/4, z'
'y+1/2, x, z+1/2'
'-y+1/4, x-1/2, -z-1/4'
'y, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y'
'x, -z-3/4, -y+1/4'
'x+1/2, z, y+1/2'
'-x+1/4, z-1/2, -y-1/4'
'-z-1/4, -y-1/4, x'
'-z+1/4, y-1/2, -x-1/4'
'z, -y-3/4, -x+1/4'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x-1/4, y+1/4, -z-1/2'
'x+1/4, -y, z-3/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x+1/2, -y'
'-z, x-1/4, y-1/4'
'z-1/4, x+1/4, -y-1/2'
'z+1/4, -x, y-3/4'
'-y+1/2, -z+1/2, -x'
'y+1/4, -z, x-3/4'
'-y, z-1/4, x-1/4'
'y-1/4, z+1/4, -x-1/2'
'-y-1/4, -x+1/4, z-1/2'
'y+1/2, x+1/2, z'
'-y+1/4, x, -z-3/4'
'y, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y-1/2'
'x, -z-1/4, -y-1/4'
'x+1/2, z+1/2, y'
'-x+1/4, z, -y-3/4'
'-z-1/4, -y+1/4, x-1/2'
'-z+1/4, y, -x-3/4'
'z, -y-1/4, -x-1/4'
'z+1/2, y+1/2, x'

_cell_length_a                   15.2312(13)
_cell_length_b                   15.2312(13)
_cell_length_c                   15.2312(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3533.5(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.23

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    4.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4128
_exptl_absorpt_coefficient_mu    22.479
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_T_max  0.325
_exptl_absorpt_process_details   
; SADABS, Sheldrick, 1996
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11679
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         28.23
_reflns_number_total             248
_reflns_number_gt                224
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'

_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.
;

_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^)+(0.0193P)^2^+67.1190P] 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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         248
_refine_ls_number_parameters     12
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0189
_refine_ls_wR_factor_ref         0.0475
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.141
_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
Sr Sr 0.03257(3) 0.21743(3) 0.03257(3) 0.0149(2) Uani 1 6 d S . .
I I 0.07390(3) 0.3750 -0.1250 0.02130(18) Uani 1 4 d S . .
N N 0.0474(3) 0.2026(3) 0.2026(3) 0.0137(15) Uiso 1 6 d S . .
C C 0.0000 0.2500 0.2500 0.012(2) Uiso 1 12 d S . .
Li Li 0.0000 0.5000 0.0000 0.037(7) Uiso 1 12 d S . .

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
Sr 0.0149(2) 0.0149(2) 0.0149(2) 0.00178(18) -0.00178(18) 0.00178(18)
I 0.0255(3) 0.0192(2) 0.0192(2) 0.00025(19) 0.000 0.000

_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
Sr N 2.610(3) 27_544 ?
Sr N 2.610(3) . ?
Sr N 2.610(3) 76_445 ?
Sr C 3.3853(4) 76_445 ?
Sr C 3.3853(4) 27_544 ?
Sr C 3.3853(4) . ?
Sr I 3.4519(6) 78_445 ?
Sr I 3.4519(6) . ?
Sr I 3.4519(6) 81_455 ?
Sr I 3.7504(5) 125 ?
Sr I 3.7504(5) 146 ?
Sr I 3.7504(5) 130 ?
I Li 2.9183(3) 52_454 ?
I Li 2.9183(3) . ?
I Sr 3.4519(6) 52_454 ?
I Sr 3.7504(6) 122_655 ?
I Sr 3.7504(6) 147_565 ?
N C 1.250(7) . ?
N Sr 2.610(3) 27_544 ?
N Sr 2.610(3) 76_445 ?
C N 1.250(7) 121 ?
C Sr 3.3853(4) 121 ?
C Sr 3.3853(4) 99_566 ?
C Sr 3.3853(4) 76_445 ?
C Sr 3.3853(4) 148_565 ?
C Sr 3.3853(4) 27_544 ?
Li I 2.9183(3) 177 ?
Li I 2.9183(3) 97_565 ?
Li I 2.9183(3) 29_554 ?
Li I 2.9183(3) 125 ?
Li I 2.9183(3) 81_455 ?

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
N Sr N 79.7(2) 27_544 . ?
N Sr N 79.7(2) 27_544 76_445 ?
N Sr N 79.7(2) . 76_445 ?
N Sr C 94.21(9) 27_544 76_445 ?
N Sr C 94.21(9) . 76_445 ?
N Sr C 18.99(14) 76_445 76_445 ?
N Sr C 18.99(14) 27_544 27_544 ?
N Sr C 94.21(9) . 27_544 ?
N Sr C 94.21(9) 76_445 27_544 ?
C Sr C 105.379(14) 76_445 27_544 ?
N Sr C 94.21(9) 27_544 . ?
N Sr C 18.99(14) . . ?
N Sr C 94.21(9) 76_445 . ?
C Sr C 105.379(14) 76_445 . ?
C Sr C 105.379(14) 27_544 . ?
N Sr I 137.26(6) 27_544 78_445 ?
N Sr I 137.26(6) . 78_445 ?
N Sr I 86.52(14) 76_445 78_445 ?
C Sr I 67.533(9) 76_445 78_445 ?
C Sr I 127.230(8) 27_544 78_445 ?
C Sr I 127.230(8) . 78_445 ?
N Sr I 86.52(14) 27_544 . ?
N Sr I 137.26(6) . . ?
N Sr I 137.26(6) 76_445 . ?
C Sr I 127.230(8) 76_445 . ?
C Sr I 67.533(9) 27_544 . ?
C Sr I 127.230(8) . . ?
I Sr I 76.72(2) 78_445 . ?
N Sr I 137.26(6) 27_544 81_455 ?
N Sr I 86.52(14) . 81_455 ?
N Sr I 137.26(6) 76_445 81_455 ?
C Sr I 127.230(8) 76_445 81_455 ?
C Sr I 127.230(8) 27_544 81_455 ?
C Sr I 67.533(9) . 81_455 ?
I Sr I 76.72(2) 78_445 81_455 ?
I Sr I 76.72(2) . 81_455 ?
N Sr I 70.63(6) 27_544 125 ?
N Sr I 70.63(6) . 125 ?
N Sr I 140.91(14) 76_445 125 ?
C Sr I 159.89(3) 76_445 125 ?
C Sr I 64.125(3) 27_544 125 ?
C Sr I 64.125(3) . 125 ?
I Sr I 132.57(3) 78_445 125 ?
I Sr I 66.631(6) . 125 ?
I Sr I 66.631(6) 81_455 125 ?
N Sr I 140.91(14) 27_544 146 ?
N Sr I 70.63(6) . 146 ?
N Sr I 70.63(6) 76_445 146 ?
C Sr I 64.125(3) 76_445 146 ?
C Sr I 159.89(3) 27_544 146 ?
C Sr I 64.125(3) . 146 ?
I Sr I 66.631(6) 78_445 146 ?
I Sr I 132.57(3) . 146 ?
I Sr I 66.631(6) 81_455 146 ?
I Sr I 119.691(3) 125 146 ?
N Sr I 70.63(6) 27_544 130 ?
N Sr I 140.91(14) . 130 ?
N Sr I 70.63(6) 76_445 130 ?
C Sr I 64.125(3) 76_445 130 ?
C Sr I 64.125(3) 27_544 130 ?
C Sr I 159.89(3) . 130 ?
I Sr I 66.631(6) 78_445 130 ?
I Sr I 66.631(6) . 130 ?
I Sr I 132.57(3) 81_455 130 ?
I Sr I 119.691(3) 125 130 ?
I Sr I 119.691(3) 146 130 ?
Li I Li 134.628(19) 52_454 . ?
Li I Sr 85.967(6) 52_454 . ?
Li I Sr 85.967(6) . . ?
Li I Sr 85.966(6) 52_454 52_454 ?
Li I Sr 85.967(6) . 52_454 ?
Sr I Sr 158.98(3) . 52_454 ?
Li I Sr 144.752(19) 52_454 122_655 ?
Li I Sr 80.621(13) . 122_655 ?
Sr I Sr 98.891(10) . 122_655 ?
Sr I Sr 98.891(10) 52_454 122_655 ?
Li I Sr 80.621(13) 52_454 147_565 ?
Li I Sr 144.752(19) . 147_565 ?
Sr I Sr 98.891(10) . 147_565 ?
Sr I Sr 98.891(10) 52_454 147_565 ?
Sr I Sr 64.13(3) 122_655 147_565 ?
C N Sr 118.24(14) . 27_544 ?
C N Sr 118.24(14) . . ?
Sr N Sr 99.45(18) 27_544 . ?
C N Sr 118.24(14) . 76_445 ?
Sr N Sr 99.45(18) 27_544 76_445 ?
Sr N Sr 99.45(18) . 76_445 ?
N C N 180.0(3) . 121 ?
N C Sr 137.223(13) . 121 ?
N C Sr 42.777(13) 121 121 ?
N C Sr 137.223(13) . 99_566 ?
N C Sr 42.777(13) 121 99_566 ?
Sr C Sr 72.05(2) 121 99_566 ?
N C Sr 42.777(13) . . ?
N C Sr 137.223(13) 121 . ?
Sr C Sr 180.0 121 . ?
Sr C Sr 107.95(2) 99_566 . ?
N C Sr 42.777(13) . 76_445 ?
N C Sr 137.223(13) 121 76_445 ?
Sr C Sr 107.95(2) 121 76_445 ?
Sr C Sr 107.95(2) 99_566 76_445 ?
Sr C Sr 72.05(2) . 76_445 ?
N C Sr 137.223(13) . 148_565 ?
N C Sr 42.777(13) 121 148_565 ?
Sr C Sr 72.05(2) 121 148_565 ?
Sr C Sr 72.05(2) 99_566 148_565 ?
Sr C Sr 107.95(2) . 148_565 ?
Sr C Sr 180.000(16) 76_445 148_565 ?
N C Sr 42.777(13) . 27_544 ?
N C Sr 137.223(13) 121 27_544 ?
Sr C Sr 107.95(2) 121 27_544 ?
Sr C Sr 180.0 99_566 27_544 ?
Sr C Sr 72.05(2) . 27_544 ?
Sr C Sr 72.05(2) 76_445 27_544 ?
Sr C Sr 107.95(2) 148_565 27_544 ?
I Li I 94.451(13) 177 97_565 ?
I Li I 85.549(13) 177 . ?
I Li I 180.0 97_565 . ?
I Li I 85.549(13) 177 29_554 ?
I Li I 85.549(13) 97_565 29_554 ?
I Li I 94.451(13) . 29_554 ?
I Li I 94.451(13) 177 125 ?
I Li I 94.451(13) 97_565 125 ?
I Li I 85.549(13) . 125 ?
I Li I 180.000(19) 29_554 125 ?
I Li I 180.0 177 81_455 ?
I Li I 85.549(13) 97_565 81_455 ?
I Li I 94.451(13) . 81_455 ?
I Li I 94.451(13) 29_554 81_455 ?
I Li I 85.549(13) 125 81_455 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        28.23
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.139