#------------------------------------------------------------------------------
#$Date: 2016-03-04 11:07:17 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177392 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/26/4002664.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4002664
loop_
_publ_author_name
'Wagatha, Peter'
'Pust, Philipp'
'Weiler, Volker'
'Wochnik, Angela S.'
'Schmidt, Peter J.'
'Scheu, Christina'
'Schnick, Wolfgang'
_publ_section_title
;
 Ca18.75Li10.5[Al39N55]:Eu2+---Supertetrahedron Phosphor for Solid-State
 Lighting
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1220
_journal_paper_doi               10.1021/acs.chemmater.5b04929
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         'Al156 N220, 6.976(Li3), 75(Ca), 21.12(Li)'
_chemical_formula_sum            'Al156 Ca75.04 Li42.05 N220'
_chemical_formula_weight         10590.50
_chemical_name_common            'Calcium lithium nitridoaluminate'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.415(3)
_cell_length_b                   22.415(3)
_cell_length_c                   22.415(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.3
_cell_measurement_theta_min      2.95
_cell_volume                     11262(3)
_computing_cell_refinement       'Stoe IPDS software package, Darmstadt 2002'
_computing_data_collection       'Stoe IPDS software package, Darmstadt 2002'
_computing_data_reduction        'Stoe IPDS software package, Darmstadt 2002'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS I'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28998
_diffrn_reflns_theta_full        30.35
_diffrn_reflns_theta_max         30.35
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  0.45549
_exptl_absorpt_correction_T_min  0.39876
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Platon Mulabsscan'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10389.9
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     74
_refine_ls_number_reflns         854
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0349P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                646
_reflns_number_total             854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm5b04929_si_002.cif
_cod_data_source_block           Ca18.75Li10.5Al39N55
_cod_depositor_comments          'Adding full bibliography for 4002664.cif.'
_cod_original_cell_volume        11263(2)
_cod_original_sg_symbol_Hall     '-F 4vw 2vw'
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4002664
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'
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
Ca1 Ca 0.101327(18) 0.398673(18) 0.0000 0.01111(14) Uani 1 2 d S
Ca2 Ca 0.20520(3) 0.3750 -0.1250 0.01019(16) Uani 1 4 d S
Ca3 Ca 0.0000 0.5000 0.0000 0.0140(7) Uani 0.38 12 d SP
Al11 Al 0.1250 0.6250 0.1250 0.0070(5) Uani 1 24 d S
Al12 Al 0.02747(2) 0.52747(2) 0.12590(4) 0.00701(17) Uani 1 2 d S
Al13 Al 0.32399(4) 0.42601(4) -0.07399(4) 0.0071(3) Uani 1 6 d S
Al14 Al 0.06975(5) 0.3750 -0.1250 0.0075(2) Uani 1 4 d S
Al8 Al 0.07175(4) 0.27368(2) -0.02368(2) 0.00713(18) Uani 1 2 d S
Al9 Al 0.29658(3) 0.29658(3) -0.04658(3) 0.0071(3) Uani 1 6 d S
N1 N 0.2500 0.2500 0.0000 0.0088(11) Uani 1 12 d S
N2 N 0.07637(10) 0.57637(10) 0.17363(10) 0.0068(7) Uani 1 6 d S
N3 N 0.3750 0.3750 -0.1250 0.0091(15) Uani 1 24 d S
N4 N 0.02257(10) 0.42525(7) -0.07475(7) 0.0082(4) Uani 1 2 d S
N5 N 0.02342(7) 0.22658(7) -0.07569(10) 0.0078(4) Uani 1 2 d S
N6 N 0.27561(7) 0.47439(7) -0.12321(10) 0.0084(4) Uani 1 2 d S
N7 N 0.11970(10) 0.32479(7) -0.07479(7) 0.0085(4) Uani 1 2 d S
Li1 Li 0.3152(6) 0.2500 0.0652(6) 0.026(6) Uani 0.44(3) 2 d SP
Li2 Li 0.3226(13) 0.2322(14) 0.0438(11) 0.026(6) Uani 0.218(13) 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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'
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
N7 Ca1 N7 104.63(11) 152_565 .
N7 Ca1 N5 79.08(7) 152_565 152_565
N7 Ca1 N5 103.20(8) . 152_565
N7 Ca1 N5 103.20(8) 152_565 60_454
N7 Ca1 N5 79.08(7) . 60_454
N5 Ca1 N5 176.34(10) 152_565 60_454
N7 Ca1 N4 79.48(7) 152_565 125
N7 Ca1 N4 175.76(8) . 125
N5 Ca1 N4 78.45(6) 152_565 125
N5 Ca1 N4 99.07(5) 60_454 125
N7 Ca1 N4 175.76(8) 152_565 .
N7 Ca1 N4 79.47(7) . .
N5 Ca1 N4 99.07(5) 152_565 .
N5 Ca1 N4 78.45(6) 60_454 .
N4 Ca1 N4 96.44(10) 125 .
N7 Ca1 Li1 52.32(6) 152_565 32_544
N7 Ca1 Li1 52.32(6) . 32_544
N5 Ca1 Li1 91.83(5) 152_565 32_544
N5 Ca1 Li1 91.83(5) 60_454 32_544
N4 Ca1 Li1 131.78(5) 125 32_544
N4 Ca1 Li1 131.78(5) . 32_544
N7 Ca1 Al8 41.36(5) 152_565 152_565
N7 Ca1 Al8 96.84(6) . 152_565
N5 Ca1 Al8 40.39(4) 152_565 152_565
N5 Ca1 Al8 142.62(6) 60_454 152_565
N4 Ca1 Al8 86.95(5) 125 152_565
N4 Ca1 Al8 137.87(4) . 152_565
Li1 Ca1 Al8 58.896(19) 32_544 152_565
N7 Ca1 Al8 96.84(6) 152_565 .
N7 Ca1 Al8 41.36(5) . .
N5 Ca1 Al8 142.62(6) 152_565 .
N5 Ca1 Al8 40.39(4) 60_454 .
N4 Ca1 Al8 137.87(4) 125 .
N4 Ca1 Al8 86.95(5) . .
Li1 Ca1 Al8 58.898(19) 32_544 .
Al8 Ca1 Al8 117.79(4) 152_565 .
N7 Ca1 Li2 41.4(6) 152_565 32_544
N7 Ca1 Li2 63.5(6) . 32_544
N5 Ca1 Li2 84.8(6) 152_565 32_544
N5 Ca1 Li2 98.9(6) 60_454 32_544
N4 Ca1 Li2 120.6(6) 125 32_544
N4 Ca1 Li2 142.6(6) . 32_544
Li1 Ca1 Li2 11.9(6) 32_544 32_544
Al8 Ca1 Li2 48.7(5) 152_565 32_544
Al8 Ca1 Li2 69.5(5) . 32_544
N7 Ca1 Li2 63.5(6) 152_565 42_544
N7 Ca1 Li2 41.4(6) . 42_544
N5 Ca1 Li2 98.9(6) 152_565 42_544
N5 Ca1 Li2 84.8(6) 60_454 42_544
N4 Ca1 Li2 142.6(6) 125 42_544
N4 Ca1 Li2 120.6(6) . 42_544
Li1 Ca1 Li2 11.9(6) 32_544 42_544
Al8 Ca1 Li2 69.5(5) 152_565 42_544
Al8 Ca1 Li2 48.7(5) . 42_544
Li2 Ca1 Li2 23.8(11) 32_544 42_544
N7 Ca1 Al14 143.51(6) 152_565 .
N7 Ca1 Al14 41.25(5) . .
N5 Ca1 Al14 94.89(4) 152_565 .
N5 Ca1 Al14 84.95(5) 60_454 .
N4 Ca1 Al14 135.04(6) 125 .
N4 Ca1 Al14 40.14(5) . .
Li1 Ca1 Al14 92.445(19) 32_544 .
Al8 Ca1 Al14 116.38(3) 152_565 .
Al8 Ca1 Al14 66.406(14) . .
Li2 Ca1 Al14 102.6(6) 32_544 .
Li2 Ca1 Al14 82.3(6) 42_544 .
N7 Ca2 N7 79.42(10) . 52_454
N7 Ca2 N6 94.74(6) . 58_554
N7 Ca2 N6 143.77(5) 52_454 58_554
N7 Ca2 N6 143.77(5) . 12_554
N7 Ca2 N6 94.74(6) 52_454 12_554
N6 Ca2 N6 109.38(9) 58_554 12_554
N7 Ca2 N6 94.74(6) . 52_454
N7 Ca2 N6 143.77(5) 52_454 52_454
N6 Ca2 N6 71.93(9) 58_554 52_454
N6 Ca2 N6 69.02(9) 12_554 52_454
N7 Ca2 N6 143.77(5) . .
N7 Ca2 N6 94.74(6) 52_454 .
N6 Ca2 N6 69.02(9) 58_554 .
N6 Ca2 N6 71.93(9) 12_554 .
N6 Ca2 N6 109.38(9) 52_454 .
N7 Ca2 Al14 39.71(5) . .
N7 Ca2 Al14 39.71(5) 52_454 .
N6 Ca2 Al14 125.31(5) 58_554 .
N6 Ca2 Al14 125.31(5) 12_554 .
N6 Ca2 Al14 125.31(5) 52_454 .
N6 Ca2 Al14 125.31(5) . .
N7 Ca2 Li2 117.7(5) . 100_665
N7 Ca2 Li2 39.2(6) 52_454 100_665
N6 Ca2 Li2 126.0(5) 58_554 100_665
N6 Ca2 Li2 69.3(5) 12_554 100_665
N6 Ca2 Li2 138.2(5) 52_454 100_665
N6 Ca2 Li2 59.2(5) . 100_665
Al14 Ca2 Li2 78.3(5) . 100_665
N7 Ca2 Li2 117.7(5) . 91
N7 Ca2 Li2 39.2(6) 52_454 91
N6 Ca2 Li2 138.2(5) 58_554 91
N6 Ca2 Li2 59.2(5) 12_554 91
N6 Ca2 Li2 126.0(5) 52_454 91
N6 Ca2 Li2 69.3(5) . 91
Al14 Ca2 Li2 78.3(5) . 91
Li2 Ca2 Li2 15.4(9) 100_665 91
N7 Ca2 Li2 39.2(6) . 42_544
N7 Ca2 Li2 117.7(5) 52_454 42_544
N6 Ca2 Li2 59.2(5) 58_554 42_544
N6 Ca2 Li2 138.2(5) 12_554 42_544
N6 Ca2 Li2 69.3(5) 52_454 42_544
N6 Ca2 Li2 126.0(5) . 42_544
Al14 Ca2 Li2 78.3(5) . 42_544
Li2 Ca2 Li2 151.9(10) 100_665 42_544
Li2 Ca2 Li2 156.7(11) 91 42_544
N7 Ca2 Li2 39.2(6) . 169
N7 Ca2 Li2 117.7(5) 52_454 169
N6 Ca2 Li2 69.3(5) 58_554 169
N6 Ca2 Li2 126.0(5) 12_554 169
N6 Ca2 Li2 59.2(5) 52_454 169
N6 Ca2 Li2 138.2(5) . 169
Al14 Ca2 Li2 78.3(5) . 169
Li2 Ca2 Li2 156.7(11) 100_665 169
Li2 Ca2 Li2 151.9(10) 91 169
Li2 Ca2 Li2 15.4(9) 42_544 169
N7 Ca2 Al13 131.11(4) . .
N7 Ca2 Al13 131.11(4) 52_454 .
N6 Ca2 Al13 36.98(5) 58_554 .
N6 Ca2 Al13 79.10(5) 12_554 .
N6 Ca2 Al13 79.10(5) 52_454 .
N6 Ca2 Al13 36.98(5) . .
Al14 Ca2 Al13 148.73(3) . .
Li2 Ca2 Al13 95.9(5) 100_665 .
Li2 Ca2 Al13 104.0(5) 91 .
Li2 Ca2 Al13 95.9(5) 42_544 .
Li2 Ca2 Al13 104.0(5) 169 .
N4 Ca3 N4 180.00(5) . 97_565
N4 Ca3 N4 100.92(8) . 177
N4 Ca3 N4 79.08(8) 97_565 177
N4 Ca3 N4 79.08(8) . 29_554
N4 Ca3 N4 100.92(8) 97_565 29_554
N4 Ca3 N4 100.92(8) 177 29_554
N4 Ca3 N4 100.92(8) . 125
N4 Ca3 N4 79.08(8) 97_565 125
N4 Ca3 N4 79.08(8) 177 125
N4 Ca3 N4 180.0 29_554 125
N4 Ca3 N4 79.08(8) . 81_455
N4 Ca3 N4 100.92(8) 97_565 81_455
N4 Ca3 N4 180.00(11) 177 81_455
N4 Ca3 N4 79.08(8) 29_554 81_455
N4 Ca3 N4 100.92(8) 125 81_455
N4 Ca3 Al12 139.59(3) . .
N4 Ca3 Al12 40.41(3) 97_565 .
N4 Ca3 Al12 84.91(6) 177 .
N4 Ca3 Al12 139.59(3) 29_554 .
N4 Ca3 Al12 40.41(3) 125 .
N4 Ca3 Al12 95.09(6) 81_455 .
N4 Ca3 Al12 139.59(3) . 81_455
N4 Ca3 Al12 40.41(3) 97_565 81_455
N4 Ca3 Al12 40.41(3) 177 81_455
N4 Ca3 Al12 95.09(6) 29_554 81_455
N4 Ca3 Al12 84.91(6) 125 81_455
N4 Ca3 Al12 139.59(3) 81_455 81_455
Al12 Ca3 Al12 63.78(2) . 81_455
N4 Ca3 Al12 95.09(6) . 29_554
N4 Ca3 Al12 84.91(6) 97_565 29_554
N4 Ca3 Al12 40.41(3) 177 29_554
N4 Ca3 Al12 139.59(3) 29_554 29_554
N4 Ca3 Al12 40.41(3) 125 29_554
N4 Ca3 Al12 139.59(3) 81_455 29_554
Al12 Ca3 Al12 63.78(2) . 29_554
Al12 Ca3 Al12 63.78(2) 81_455 29_554
N4 Ca3 Al12 40.41(3) . 97_565
N4 Ca3 Al12 139.59(3) 97_565 97_565
N4 Ca3 Al12 95.09(6) 177 97_565
N4 Ca3 Al12 40.41(3) 29_554 97_565
N4 Ca3 Al12 139.59(3) 125 97_565
N4 Ca3 Al12 84.91(6) 81_455 97_565
Al12 Ca3 Al12 180.0 . 97_565
Al12 Ca3 Al12 116.22(2) 81_455 97_565
Al12 Ca3 Al12 116.22(2) 29_554 97_565
N4 Ca3 Al12 84.91(6) . 125
N4 Ca3 Al12 95.09(6) 97_565 125
N4 Ca3 Al12 139.59(3) 177 125
N4 Ca3 Al12 40.41(3) 29_554 125
N4 Ca3 Al12 139.59(3) 125 125
N4 Ca3 Al12 40.41(3) 81_455 125
Al12 Ca3 Al12 116.22(2) . 125
Al12 Ca3 Al12 116.22(2) 81_455 125
Al12 Ca3 Al12 180.00(2) 29_554 125
Al12 Ca3 Al12 63.78(2) 97_565 125
N4 Ca3 Al12 40.41(3) . 177
N4 Ca3 Al12 139.59(3) 97_565 177
N4 Ca3 Al12 139.59(3) 177 177
N4 Ca3 Al12 84.91(6) 29_554 177
N4 Ca3 Al12 95.09(6) 125 177
N4 Ca3 Al12 40.41(3) 81_455 177
Al12 Ca3 Al12 116.22(2) . 177
Al12 Ca3 Al12 180.0 81_455 177
Al12 Ca3 Al12 116.22(2) 29_554 177
Al12 Ca3 Al12 63.78(2) 97_565 177
Al12 Ca3 Al12 63.78(2) 125 177
N2 Al11 N2 109.5 . 50_464
N2 Al11 N2 109.5 . 76_455
N2 Al11 N2 109.5 50_464 76_455
N2 Al11 N2 109.471(1) . 27_544
N2 Al11 N2 109.471(1) 50_464 27_544
N2 Al11 N2 109.5 76_455 27_544
N2 Al12 N4 110.95(9) . 97_565
N2 Al12 N4 110.95(9) . 125
N4 Al12 N4 106.71(13) 97_565 125
N2 Al12 N5 111.46(13) . 148_565
N4 Al12 N5 108.30(7) 97_565 148_565
N4 Al12 N5 108.30(7) 125 148_565
N2 Al12 Ca3 141.76(11) . .
N4 Al12 Ca3 54.79(7) 97_565 .
N4 Al12 Ca3 54.79(7) 125 .
N5 Al12 Ca3 106.78(7) 148_565 .
N2 Al12 Ca1 141.54(6) . 81_455
N4 Al12 Ca1 56.13(6) 97_565 81_455
N4 Al12 Ca1 107.51(7) 125 81_455
N5 Al12 Ca1 54.41(5) 148_565 81_455
Ca3 Al12 Ca1 65.260(18) . 81_455
N2 Al12 Ca1 141.54(6) . 125
N4 Al12 Ca1 107.51(7) 97_565 125
N4 Al12 Ca1 56.13(6) 125 125
N5 Al12 Ca1 54.41(5) 148_565 125
Ca3 Al12 Ca1 65.260(18) . 125
Ca1 Al12 Ca1 64.664(17) 81_455 125
N6 Al13 N6 109.94(8) 79_454 58_554
N6 Al13 N6 109.94(8) 79_454 .
N6 Al13 N6 109.94(8) 58_554 .
N6 Al13 N3 109.00(8) 79_454 .
N6 Al13 N3 109.00(8) 58_554 .
N6 Al13 N3 109.00(8) . .
N6 Al13 Ca2 157.01(9) 79_454 .
N6 Al13 Ca2 60.377(9) 58_554 .
N3 Al13 Ca2 93.99(3) . .
N6 Al13 Ca2 60.377(9) 79_454 6
N6 Al13 Ca2 157.01(9) 58_554 6
N6 Al13 Ca2 60.378(9) . 6
N3 Al13 Ca2 93.99(3) . 6
Ca2 Al13 Ca2 119.520(6) . 6
N6 Al13 Ca2 60.377(9) 79_454 58_554
N6 Al13 Ca2 60.377(9) 58_554 58_554
N6 Al13 Ca2 157.00(9) . 58_554
N3 Al13 Ca2 93.99(3) . 58_554
Ca2 Al13 Ca2 119.520(7) . 58_554
Ca2 Al13 Ca2 119.520(7) 6 58_554
N4 Al14 N4 112.85(15) 52_454 .
N4 Al14 N7 108.55(5) 52_454 .
N4 Al14 N7 108.56(5) . .
N4 Al14 N7 108.55(5) 52_454 52_454
N4 Al14 N7 108.56(5) . 52_454
N7 Al14 N7 109.75(15) . 52_454
N4 Al14 Ca1 143.27(4) 52_454 177
N4 Al14 Ca1 57.66(5) . 177
N7 Al14 Ca1 107.96(5) . 177
N7 Al14 Ca1 54.152(17) 52_454 177
N4 Al14 Ca1 57.66(5) 52_454 52_454
N4 Al14 Ca1 143.27(4) . 52_454
N7 Al14 Ca1 107.96(5) . 52_454
N7 Al14 Ca1 54.151(17) 52_454 52_454
Ca1 Al14 Ca1 106.65(2) 177 52_454
N4 Al14 Ca1 143.27(4) 52_454 .
N4 Al14 Ca1 57.66(5) . .
N7 Al14 Ca1 54.150(17) . .
N7 Al14 Ca1 107.97(5) 52_454 .
Ca1 Al14 Ca1 66.266(15) 177 .
Ca1 Al14 Ca1 152.12(5) 52_454 .
N4 Al14 Ca1 57.66(5) 52_454 107_665
N4 Al14 Ca1 143.27(4) . 107_665
N7 Al14 Ca1 54.152(17) . 107_665
N7 Al14 Ca1 107.97(5) 52_454 107_665
Ca1 Al14 Ca1 152.12(5) 177 107_665
Ca1 Al14 Ca1 66.265(15) 52_454 107_665
Ca1 Al14 Ca1 106.64(2) . 107_665
N4 Al14 Ca2 123.58(7) 52_454 .
N4 Al14 Ca2 123.58(7) . .
N7 Al14 Ca2 54.87(7) . .
N7 Al14 Ca2 54.87(7) 52_454 .
Ca1 Al14 Ca2 76.06(2) 177 .
Ca1 Al14 Ca2 76.06(2) 52_454 .
Ca1 Al14 Ca2 76.06(2) . .
Ca1 Al14 Ca2 76.06(2) 107_665 .
N5 Al8 N5 110.68(13) 60_454 .
N5 Al8 N6 111.70(7) 60_454 125
N5 Al8 N6 111.70(7) . 125
N5 Al8 N7 106.24(7) 60_454 .
N5 Al8 N7 106.23(7) . .
N6 Al8 N7 110.00(10) 125 .
N5 Al8 Li2 114.3(5) 60_454 42_544
N5 Al8 Li2 133.9(6) . 42_544
N6 Al8 Li2 59.5(8) 125 42_544
N7 Al8 Li2 51.7(8) . 42_544
N5 Al8 Li2 133.9(6) 60_454 169
N5 Al8 Li2 114.3(5) . 169
N6 Al8 Li2 59.5(8) 125 169
N7 Al8 Li2 51.7(8) . 169
Li2 Al8 Li2 19.7(11) 42_544 169
N5 Al8 Li1 102.1(3) 60_454 32_544
N5 Al8 Li1 145.8(2) . 32_544
N6 Al8 Li1 62.3(3) 125 32_544
N7 Al8 Li1 53.50(15) . 32_544
Li2 Al8 Li1 12.3(6) 42_544 32_544
Li2 Al8 Li1 31.9(7) 169 32_544
N5 Al8 Li1 145.8(2) 60_454 169
N5 Al8 Li1 102.1(3) . 169
N6 Al8 Li1 62.3(3) 125 169
N7 Al8 Li1 53.50(15) . 169
Li2 Al8 Li1 31.9(7) 42_544 169
Li2 Al8 Li1 12.3(6) 169 169
Li1 Al8 Li1 44.1(5) 32_544 169
N5 Al8 Ca1 56.22(6) 60_454 .
N5 Al8 Ca1 140.18(7) . .
N6 Al8 Ca1 107.86(4) 125 .
N7 Al8 Ca1 54.390(17) . .
Li2 Al8 Ca1 65.7(6) 42_544 .
Li2 Al8 Ca1 82.2(7) 169 .
Li1 Al8 Ca1 55.4(4) 32_544 .
Li1 Al8 Ca1 92.14(12) 169 .
N5 Al8 Ca1 140.18(7) 60_454 107_665
N5 Al8 Ca1 56.22(6) . 107_665
N6 Al8 Ca1 107.86(4) 125 107_665
N7 Al8 Ca1 54.390(17) . 107_665
Li2 Al8 Ca1 82.2(7) 42_544 107_665
Li2 Al8 Ca1 65.7(6) 169 107_665
Li1 Al8 Ca1 92.14(12) 32_544 107_665
Li1 Al8 Ca1 55.4(4) 169 107_665
Ca1 Al8 Ca1 107.20(3) . 107_665
N5 Al8 Ca2 65.98(7) 60_454 125
N5 Al8 Ca2 146.36(7) . 125
N6 Al8 Ca2 49.163(16) 125 125
N7 Al8 Ca2 106.67(5) . 125
Li2 Al8 Ca2 66.2(7) 42_544 125
Li2 Al8 Ca2 81.6(6) 169 125
Li1 Al8 Ca2 57.81(4) 32_544 125
Li1 Al8 Ca2 91.9(4) 169 125
Ca1 Al8 Ca2 68.179(14) . 125
Ca1 Al8 Ca2 147.28(3) 107_665 125
N5 Al8 Ca2 146.36(7) 60_454 130
N5 Al8 Ca2 65.98(7) . 130
N6 Al8 Ca2 49.162(16) 125 130
N7 Al8 Ca2 106.67(5) . 130
Li2 Al8 Ca2 81.6(6) 42_544 130
Li2 Al8 Ca2 66.2(7) 169 130
Li1 Al8 Ca2 91.9(4) 32_544 130
Li1 Al8 Ca2 57.81(4) 169 130
Ca1 Al8 Ca2 147.28(3) . 130
Ca1 Al8 Ca2 68.179(14) 107_665 130
Ca2 Al8 Ca2 97.80(3) 125 130
N1 Al9 N6 104.97(8) . 58_554
N1 Al9 N6 104.97(8) . 52_454
N6 Al9 N6 113.57(6) 58_554 52_454
N1 Al9 N6 104.97(8) . 53_554
N6 Al9 N6 113.57(6) 58_554 53_554
N6 Al9 N6 113.57(6) 52_454 53_554
N1 Al9 Li2 49.3(6) . 110
N6 Al9 Li2 56.8(7) 58_554 110
N6 Al9 Li2 131.4(6) 52_454 110
N6 Al9 Li2 113.0(6) 53_554 110
N1 Al9 Li2 49.3(6) . .
N6 Al9 Li2 113.0(6) 58_554 .
N6 Al9 Li2 131.4(6) 52_454 .
N6 Al9 Li2 56.9(7) 53_554 .
Li2 Al9 Li2 68.2(12) 110 .
N1 Al9 Li2 49.3(6) . 32_544
N6 Al9 Li2 56.8(7) 58_554 32_544
N6 Al9 Li2 113.0(6) 52_454 32_544
N6 Al9 Li2 131.4(6) 53_554 32_544
Li2 Al9 Li2 18.6(11) 110 32_544
Li2 Al9 Li2 82.0(10) . 32_544
N1 Al9 Li2 49.3(6) . 190_556
N6 Al9 Li2 113.0(6) 58_554 190_556
N6 Al9 Li2 56.8(7) 52_454 190_556
N6 Al9 Li2 131.4(6) 53_554 190_556
Li2 Al9 Li2 82.0(10) 110 190_556
Li2 Al9 Li2 92.4(12) . 190_556
Li2 Al9 Li2 68.2(12) 32_544 190_556
N1 Al9 Li2 49.3(6) . 83_445
N6 Al9 Li2 131.4(6) 58_554 83_445
N6 Al9 Li2 56.8(7) 52_454 83_445
N6 Al9 Li2 113.0(6) 53_554 83_445
Li2 Al9 Li2 92.4(12) 110 83_445
Li2 Al9 Li2 82.0(10) . 83_445
Li2 Al9 Li2 82.0(10) 32_544 83_445
Li2 Al9 Li2 18.6(11) 190_556 83_445
N1 Al9 Li2 49.3(6) . 162_565
N6 Al9 Li2 131.4(6) 58_554 162_565
N6 Al9 Li2 113.0(6) 52_454 162_565
N6 Al9 Li2 56.8(7) 53_554 162_565
Li2 Al9 Li2 82.0(10) 110 162_565
Li2 Al9 Li2 18.6(11) . 162_565
Li2 Al9 Li2 92.4(12) 32_544 162_565
Li2 Al9 Li2 82.0(10) 190_556 162_565
Li2 Al9 Li2 68.2(12) 83_445 162_565
N1 Al9 Li2 44.8(7) . 42_544
N6 Al9 Li2 74.1(5) 58_554 42_544
N6 Al9 Li2 88.7(6) 52_454 42_544
N6 Al9 Li2 148.0(7) 53_554 42_544
Li2 Al9 Li2 43.1(3) 110 42_544
Li2 Al9 Li2 91.3(10) . 42_544
Li2 Al9 Li2 26.1(11) 32_544 42_544
Li2 Al9 Li2 43.1(3) 190_556 42_544
Li2 Al9 Li2 59.1(9) 83_445 42_544
Li2 Al9 Li2 94.1(9) 162_565 42_544
N1 Al9 Li2 44.8(7) . 107_665
N6 Al9 Li2 74.1(5) 58_554 107_665
N6 Al9 Li2 148.0(7) 52_454 107_665
N6 Al9 Li2 88.7(6) 53_554 107_665
Li2 Al9 Li2 26.1(11) 110 107_665
Li2 Al9 Li2 43.1(3) . 107_665
Li2 Al9 Li2 43.1(3) 32_544 107_665
Li2 Al9 Li2 91.3(10) 190_556 107_665
Li2 Al9 Li2 94.1(9) 83_445 107_665
Li2 Al9 Li2 59.1(9) 162_565 107_665
Li2 Al9 Li2 62.8(13) 42_544 107_665
Al9 N1 Al9 180.00(4) 169 .
Al9 N1 Li2 94.2(9) 169 .
Al9 N1 Li2 85.8(9) . .
Al9 N1 Li2 94.2(9) 169 110
Al9 N1 Li2 85.8(9) . 110
Li2 N1 Li2 95.1(15) . 110
Al9 N1 Li2 94.2(9) 169 32_544
Al9 N1 Li2 85.8(9) . 32_544
Li2 N1 Li2 119.5(2) . 32_544
Li2 N1 Li2 24.5(15) 110 32_544
Al9 N1 Li2 85.8(9) 169 107_665
Al9 N1 Li2 94.2(9) . 107_665
Li2 N1 Li2 60.5(2) . 107_665
Li2 N1 Li2 36.3(14) 110 107_665
Li2 N1 Li2 60.5(2) 32_544 107_665
Al9 N1 Li2 85.8(9) 169 42_544
Al9 N1 Li2 94.2(9) . 42_544
Li2 N1 Li2 155.5(15) . 42_544
Li2 N1 Li2 60.5(2) 110 42_544
Li2 N1 Li2 36.3(14) 32_544 42_544
Li2 N1 Li2 95.1(15) 107_665 42_544
Al9 N1 Li2 85.8(9) 169 22_554
Al9 N1 Li2 94.2(9) . 22_554
Li2 N1 Li2 36.3(14) . 22_554
Li2 N1 Li2 60.5(2) 110 22_554
Li2 N1 Li2 84.9(15) 32_544 22_554
Li2 N1 Li2 24.5(15) 107_665 22_554
Li2 N1 Li2 119.5(2) 42_544 22_554
Al9 N1 Li2 85.8(9) 169 169
Al9 N1 Li2 94.2(9) . 169
Li2 N1 Li2 179.998(3) . 169
Li2 N1 Li2 84.9(15) 110 169
Li2 N1 Li2 60.5(2) 32_544 169
Li2 N1 Li2 119.5(2) 107_665 169
Li2 N1 Li2 24.5(15) 42_544 169
Li2 N1 Li2 143.7(14) 22_554 169
Al9 N1 Li2 94.2(9) 169 190_556
Al9 N1 Li2 85.8(9) . 190_556
Li2 N1 Li2 143.7(14) . 190_556
Li2 N1 Li2 119.5(2) 110 190_556
Li2 N1 Li2 95.1(15) 32_544 190_556
Li2 N1 Li2 155.5(15) 107_665 190_556
Li2 N1 Li2 60.5(2) 42_544 190_556
Li2 N1 Li2 180.0(9) 22_554 190_556
Li2 N1 Li2 36.3(14) 169 190_556
Al9 N1 Li2 94.2(9) 169 83_445
Al9 N1 Li2 85.8(9) . 83_445
Li2 N1 Li2 119.5(2) . 83_445
Li2 N1 Li2 143.7(14) 110 83_445
Li2 N1 Li2 119.5(2) 32_544 83_445
Li2 N1 Li2 179.999(3) 107_665 83_445
Li2 N1 Li2 84.9(15) 42_544 83_445
Li2 N1 Li2 155.5(15) 22_554 83_445
Li2 N1 Li2 60.5(2) 169 83_445
Li2 N1 Li2 24.5(15) 190_556 83_445
Al9 N1 Li2 94.2(9) 169 162_565
Al9 N1 Li2 85.8(9) . 162_565
Li2 N1 Li2 24.5(15) . 162_565
Li2 N1 Li2 119.5(2) 110 162_565
Li2 N1 Li2 143.7(14) 32_544 162_565
Li2 N1 Li2 84.9(15) 107_665 162_565
Li2 N1 Li2 180.0(18) 42_544 162_565
Li2 N1 Li2 60.5(2) 22_554 162_565
Li2 N1 Li2 155.5(15) 169 162_565
Li2 N1 Li2 119.5(2) 190_556 162_565
Li2 N1 Li2 95.1(15) 83_445 162_565
Al12 N2 Al12 108.81(11) . 11_455
Al12 N2 Al12 108.81(11) . 8
Al12 N2 Al12 108.81(11) 11_455 8
Al12 N2 Al11 110.13(11) . .
Al12 N2 Al11 110.13(11) 11_455 .
Al12 N2 Al11 110.13(11) 8 .
Al13 N3 Al13 109.5 75_544 52_454
Al13 N3 Al13 109.5 75_544 26_554
Al13 N3 Al13 109.5 52_454 26_554
Al13 N3 Al13 109.5 75_544 .
Al13 N3 Al13 109.5 52_454 .
Al13 N3 Al13 109.5 26_554 .
Al14 N4 Al12 107.22(8) . 97_565
Al14 N4 Al12 107.22(8) . 177
Al12 N4 Al12 108.50(12) 97_565 177
Al14 N4 Ca3 158.48(12) . .
Al12 N4 Ca3 84.80(7) 97_565 .
Al12 N4 Ca3 84.80(7) 177 .
Al14 N4 Ca1 82.20(7) . 177
Al12 N4 Ca1 84.29(3) 97_565 177
Al12 N4 Ca1 160.20(11) 177 177
Ca3 N4 Ca1 81.32(6) . 177
Al14 N4 Ca1 82.20(7) . .
Al12 N4 Ca1 160.21(11) 97_565 .
Al12 N4 Ca1 84.29(3) 177 .
Ca3 N4 Ca1 81.32(6) . .
Ca1 N4 Ca1 79.72(7) 177 .
Al8 N5 Al8 104.74(12) . 78_445
Al8 N5 Al12 110.44(8) . 172
Al8 N5 Al12 110.44(8) 78_445 172
Al8 N5 Ca1 83.39(4) . 107_665
Al8 N5 Ca1 157.40(11) 78_445 107_665
Al12 N5 Ca1 85.40(7) 172 107_665
Al8 N5 Ca1 157.40(11) . 78_445
Al8 N5 Ca1 83.39(4) 78_445 78_445
Al12 N5 Ca1 85.40(7) 172 78_445
Ca1 N5 Ca1 81.93(7) 107_665 78_445
Al13 N6 Al9 105.44(12) . 52_454
Al13 N6 Al8 107.83(12) . 177
Al9 N6 Al8 146.73(13) 52_454 177
Al13 N6 Li2 169.1(6) . 33_554
Al9 N6 Li2 76.3(8) 52_454 33_554
Al8 N6 Li2 71.0(8) 177 33_554
Al13 N6 Li2 169.1(6) . 117_665
Al9 N6 Li2 76.3(8) 52_454 117_665
Al8 N6 Li2 71.0(8) 177 117_665
Li2 N6 Li2 21.6(13) 33_554 117_665
Al13 N6 Li1 155.82(18) . 33_554
Al9 N6 Li1 75.0(4) 52_454 33_554
Al8 N6 Li1 74.7(3) 177 33_554
Li2 N6 Li1 13.6(6) 33_554 33_554
Li2 N6 Li1 35.0(7) 117_665 33_554
Al13 N6 Li1 155.82(18) . 100_665
Al9 N6 Li1 75.0(4) 52_454 100_665
Al8 N6 Li1 74.7(3) 177 100_665
Li2 N6 Li1 35.0(7) 33_554 100_665
Li2 N6 Li1 13.6(6) 117_665 100_665
Li1 N6 Li1 48.3(4) 33_554 100_665
Al13 N6 Ca2 82.64(5) . .
Al9 N6 Ca2 85.86(5) 52_454 .
Al8 N6 Ca2 98.28(5) 177 .
Li2 N6 Ca2 108.3(6) 33_554 .
Li2 N6 Ca2 86.8(7) 117_665 .
Li1 N6 Ca2 121.2(3) 33_554 .
Li1 N6 Ca2 73.24(16) 100_665 .
Al13 N6 Ca2 82.65(5) . 6
Al9 N6 Ca2 85.86(5) 52_454 6
Al8 N6 Ca2 98.29(5) 177 6
Li2 N6 Ca2 86.8(7) 33_554 6
Li2 N6 Ca2 108.3(6) 117_665 6
Li1 N6 Ca2 73.24(16) 33_554 6
Li1 N6 Ca2 121.2(3) 100_665 6
Ca2 N6 Ca2 160.55(9) . 6
Al8 N7 Li2 76.7(9) . 42_544
Al8 N7 Li2 76.7(9) . 169
Li2 N7 Li2 24.5(13) 42_544 169
Al8 N7 Al14 111.31(12) . .
Li2 N7 Al14 165.6(7) 42_544 .
Li2 N7 Al14 165.6(7) 169 .
Al8 N7 Li1 82.08(8) . 32_544
Li2 N7 Li1 15.9(7) 42_544 32_544
Li2 N7 Li1 40.1(8) 169 32_544
Al14 N7 Li1 150.0(3) . 32_544
Al8 N7 Li1 82.08(8) . 169
Li2 N7 Li1 40.1(8) 42_544 169
Li2 N7 Li1 15.9(7) 169 169
Al14 N7 Li1 150.0(3) . 169
Li1 N7 Li1 55.1(8) 32_544 169
Al8 N7 Ca1 84.25(5) . .
Li2 N7 Ca1 84.3(7) 42_544 .
Li2 N7 Ca1 108.6(7) 169 .
Al14 N7 Ca1 84.60(6) . .
Li1 N7 Ca1 69.7(4) 32_544 .
Li1 N7 Ca1 124.4(4) 169 .
Al8 N7 Ca1 84.25(5) . 107_665
Li2 N7 Ca1 108.6(7) 42_544 107_665
Li2 N7 Ca1 84.3(7) 169 107_665
Al14 N7 Ca1 84.59(6) . 107_665
Li1 N7 Ca1 124.4(4) 32_544 107_665
Li1 N7 Ca1 69.7(4) 169 107_665
Ca1 N7 Ca1 160.16(11) . 107_665
Al8 N7 Ca2 163.27(12) . .
Li2 N7 Ca2 86.9(9) 42_544 .
Li2 N7 Ca2 86.9(9) 169 .
Al14 N7 Ca2 85.42(8) . .
Li1 N7 Ca2 83.10(11) 32_544 .
Li1 N7 Ca2 83.11(11) 169 .
Ca1 N7 Ca2 97.83(5) . .
Ca1 N7 Ca2 97.83(5) 107_665 .
Li2 Li1 Li2 140(8) . 22_554
Li2 Li1 Li2 133(5) . 107_665
Li2 Li1 Li2 8.8(18) 22_554 107_665
Li2 Li1 Li2 8.8(18) . 162_565
Li2 Li1 Li2 133(5) 22_554 162_565
Li2 Li1 Li2 128(3) 107_665 162_565
Li2 Li1 Li1 128(4) . 107_665
Li2 Li1 Li1 16(3) 22_554 107_665
Li2 Li1 Li1 6.9(14) 107_665 107_665
Li2 Li1 Li1 123.8(17) 162_565 107_665
Li2 Li1 Li1 16(3) . 152_565
Li2 Li1 Li1 128(4) 22_554 152_565
Li2 Li1 Li1 123.8(17) 107_665 152_565
Li2 Li1 Li1 6.9(14) 162_565 152_565
Li1 Li1 Li1 119.997(1) 107_665 152_565
Li2 Li1 N1 70(4) . .
Li2 Li1 N1 70(4) 22_554 .
Li2 Li1 N1 64.1(17) 107_665 .
Li2 Li1 N1 64.1(17) 162_565 .
Li1 Li1 N1 60.0 107_665 .
Li1 Li1 N1 60.0 152_565 .
Li2 Li1 N7 158(3) . 83_445
Li2 Li1 N7 56(4) 22_554 83_445
Li2 Li1 N7 59.3(14) 107_665 83_445
Li2 Li1 N7 166.5(14) 162_565 83_445
Li1 Li1 N7 62.4(4) 107_665 83_445
Li1 Li1 N7 173.21(12) 152_565 83_445
N1 Li1 N7 122.0(4) . 83_445
Li2 Li1 N7 56(4) . 169
Li2 Li1 N7 158(3) 22_554 169
Li2 Li1 N7 166.5(14) 107_665 169
Li2 Li1 N7 59.3(14) 162_565 169
Li1 Li1 N7 173.21(12) 107_665 169
Li1 Li1 N7 62.4(4) 152_565 169
N1 Li1 N7 122.0(4) . 169
N7 Li1 N7 116.0(8) 83_445 169
Li2 Li1 Li2 117(4) . 110
Li2 Li1 Li2 26(3) 22_554 110
Li2 Li1 Li2 17.6(14) 107_665 110
Li2 Li1 Li2 112(2) 162_565 110
Li1 Li1 Li2 11.6(7) 107_665 110
Li1 Li1 Li2 108.8(7) 152_565 110
N1 Li1 Li2 48.9(7) . 110
N7 Li1 Li2 73.2(5) 83_445 110
N7 Li1 Li2 170.5(10) 169 110
Li2 Li1 Li2 26(3) . 152_565
Li2 Li1 Li2 117(4) 22_554 152_565
Li2 Li1 Li2 112(2) 107_665 152_565
Li2 Li1 Li2 17.6(14) 162_565 152_565
Li1 Li1 Li2 108.8(7) 107_665 152_565
Li1 Li1 Li2 11.6(7) 152_565 152_565
N1 Li1 Li2 48.9(7) . 152_565
N7 Li1 Li2 170.5(10) 83_445 152_565
N7 Li1 Li2 73.2(5) 169 152_565
Li2 Li1 Li2 97.8(14) 110 152_565
Li2 Li1 N6 53(3) . 53_554
Li2 Li1 N6 118(3) 22_554 53_554
Li2 Li1 N6 109.7(14) 107_665 53_554
Li2 Li1 N6 60.2(12) 162_565 53_554
Li1 Li1 N6 103.0(2) 107_665 53_554
Li1 Li1 N6 65.8(2) 152_565 53_554
N1 Li1 N6 79.4(4) . 53_554
N7 Li1 N6 107.7(2) 83_445 53_554
N7 Li1 N6 83.74(14) 169 53_554
Li2 Li1 N6 95.9(8) 110 53_554
Li2 Li1 N6 69.8(7) 152_565 53_554
Li1 Li2 Li2 164(3) . 162_565
Li1 Li2 Li2 20(4) . 22_554
Li2 Li2 Li2 147.3(11) 162_565 22_554
Li1 Li2 Li1 157(4) . 152_565
Li2 Li2 Li1 6.9(14) 162_565 152_565
Li2 Li2 Li1 141(2) 22_554 152_565
Li1 Li2 N1 92(4) . .
Li2 Li2 N1 77.7(7) 162_565 .
Li2 Li2 N1 71.8(7) 22_554 .
Li1 Li2 N1 73.4(15) 152_565 .
Li1 Li2 N7 108(4) . 169
Li2 Li2 N7 77.8(7) 162_565 169
Li2 Li2 N7 126.6(17) 22_554 169
Li1 Li2 N7 80.6(18) 152_565 169
N1 Li2 N7 150.7(15) . 169
Li1 Li2 Li2 33(4) . 107_665
Li2 Li2 Li2 137.0(8) 162_565 107_665
Li2 Li2 Li2 13.2(10) 22_554 107_665
Li1 Li2 Li2 131.8(16) 152_565 107_665
N1 Li2 Li2 59.74(12) . 107_665
N7 Li2 Li2 139.7(17) 169 107_665
Li1 Li2 Li2 146(4) . 152_565
Li2 Li2 Li2 19.5(9) 162_565 152_565
Li2 Li2 Li2 127.8(18) 22_554 152_565
Li1 Li2 Li2 13.9(15) 152_565 152_565
N1 Li2 Li2 59.73(12) . 152_565
N7 Li2 Li2 93.4(15) 169 152_565
Li2 Li2 Li2 117.9(9) 107_665 152_565
Li1 Li2 N6 113(3) . 53_554
Li2 Li2 N6 79.2(6) 162_565 53_554
Li2 Li2 N6 112(3) 22_554 53_554
Li1 Li2 N6 84.7(12) 152_565 53_554
N1 Li2 N6 90.8(12) . 53_554
N7 Li2 N6 100.1(12) 169 53_554
Li2 Li2 N6 106(2) 107_665 53_554
Li2 Li2 N6 87.7(17) 152_565 53_554
Li1 Li2 Al8 115(3) . 169
Li2 Li2 Al8 80.2(6) 162_565 169
Li2 Li2 Al8 131(2) 22_554 169
Li1 Li2 Al8 86.9(16) 152_565 169
N1 Li2 Al8 137.6(14) . 169
N7 Li2 Al8 51.6(7) 169 169
Li2 Li2 Al8 136(2) 107_665 169
Li2 Li2 Al8 99.0(14) 152_565 169
N6 Li2 Al8 49.5(6) 53_554 169
Li1 Li2 Li1 40(3) . 107_665
Li2 Li2 Li1 131.1(7) 162_565 107_665
Li2 Li2 Li1 21.3(12) 22_554 107_665
Li1 Li2 Li1 126(2) 152_565 107_665
N1 Li2 Li1 53.4(10) . 107_665
N7 Li2 Li1 147.9(12) 169 107_665
Li2 Li2 Li1 8.3(9) 107_665 107_665
Li2 Li2 Li1 112.7(10) 152_565 107_665
N6 Li2 Li1 99.5(12) 53_554 107_665
Al8 Li2 Li1 135.2(13) 169 107_665
Li1 Li2 Al9 101(4) . .
Li2 Li2 Al9 80.7(6) 162_565 .
Li2 Li2 Al9 86(2) 22_554 .
Li1 Li2 Al9 81.5(14) 152_565 .
N1 Li2 Al9 44.9(7) . .
N7 Li2 Al9 143.6(13) 169 .
Li2 Li2 Al9 73.7(11) 107_665 .
Li2 Li2 Al9 73.7(11) 152_565 .
N6 Li2 Al9 46.8(6) 53_554 .
Al8 Li2 Al9 96.1(10) 169 .
Li1 Li2 Al9 65.6(9) 107_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 N7 2.3923(6) 152_565
Ca1 N7 2.3923(6) .
Ca1 N5 2.4498(17) 152_565
Ca1 N5 2.4498(17) 60_454
Ca1 N4 2.5057(18) 125
Ca1 N4 2.5057(18) .
Ca1 Li1 2.646(19) 32_544
Ca1 Al8 2.9276(7) 152_565
Ca1 Al8 2.9277(7) .
Ca1 Li2 2.93(3) 32_544
Ca1 Li2 2.93(3) 42_544
Ca1 Al14 2.9383(4) .
Ca2 N7 2.491(2) .
Ca2 N7 2.491(2) 52_454
Ca2 N6 2.7305(7) 58_554
Ca2 N6 2.7305(7) 12_554
Ca2 N6 2.7305(7) 52_454
Ca2 N6 2.7306(7) .
Ca2 Al14 3.0363(15) .
Ca2 Li2 3.08(3) 100_665
Ca2 Li2 3.08(3) 91
Ca2 Li2 3.08(3) 42_544
Ca2 Li2 3.08(3) 169
Ca2 Al13 3.1152(8) .
Ca3 N4 2.423(2) .
Ca3 N4 2.423(2) 97_565
Ca3 N4 2.423(2) 177
Ca3 N4 2.423(2) 29_554
Ca3 N4 2.423(2) 125
Ca3 N4 2.423(2) 81_455
Ca3 Al12 2.9535(9) .
Ca3 Al12 2.9535(9) 81_455
Ca3 Al12 2.9535(9) 29_554
Ca3 Al12 2.9535(9) 97_565
Ca3 Al12 2.9535(9) 125
Ca3 Al12 2.9535(9) 177
Al11 N2 1.888(4) .
Al11 N2 1.888(4) 50_464
Al11 N2 1.888(4) 76_455
Al11 N2 1.888(4) 27_544
Al12 N2 1.8835(16) .
Al12 N4 1.9226(15) 97_565
Al12 N4 1.9226(15) 125
Al12 N5 1.944(2) 148_565
Al12 Ca1 3.0029(8) 81_455
Al12 Ca1 3.0029(8) 125
Al13 N6 1.889(2) 79_454
Al13 N6 1.889(2) 58_554
Al13 N6 1.889(2) .
Al13 N3 1.9805(14) .
Al13 Ca2 3.1153(8) 6
Al13 Ca2 3.1153(8) 58_554
Al14 N4 1.912(2) 52_454
Al14 N4 1.912(2) .
Al14 N7 1.946(2) .
Al14 N7 1.946(2) 52_454
Al14 Ca1 2.9383(4) 177
Al14 Ca1 2.9383(4) 52_454
Al14 Ca1 2.9383(4) 107_665
Al8 N5 1.9098(15) 60_454
Al8 N5 1.9099(15) .
Al8 N6 1.942(2) 125
Al8 N7 1.944(2) .
Al8 Li2 2.42(3) 42_544
Al8 Li2 2.42(3) 169
Al8 Li1 2.751(8) 32_544
Al8 Li1 2.751(8) 169
Al8 Ca1 2.9278(7) 107_665
Al8 Ca2 3.5715(7) 125
Al8 Ca2 3.5715(7) 130
Al9 N1 1.8086(14) .
Al9 N6 1.917(2) 58_554
Al9 N6 1.917(2) 52_454
Al9 N6 1.917(2) 53_554
Al9 Li2 2.55(3) 110
Al9 Li2 2.55(3) .
Al9 Li2 2.55(3) 32_544
Al9 Li2 2.55(3) 190_556
Al9 Li2 2.55(3) 83_445
Al9 Li2 2.55(3) 162_565
Al9 Li2 2.75(3) 42_544
Al9 Li2 2.75(3) 107_665
N1 Al9 1.8085(14) 169
N1 Li2 1.94(3) .
N1 Li2 1.94(3) 110
N1 Li2 1.94(3) 32_544
N1 Li2 1.94(3) 107_665
N1 Li2 1.94(3) 42_544
N1 Li2 1.94(3) 22_554
N1 Li2 1.94(3) 169
N1 Li2 1.94(3) 190_556
N1 Li2 1.94(3) 83_445
N1 Li2 1.94(3) 162_565
N2 Al12 1.8836(16) 11_455
N2 Al12 1.8836(16) 8
N3 Al13 1.9804(14) 75_544
N3 Al13 1.9804(14) 52_454
N3 Al13 1.9804(14) 26_554
N4 Al12 1.9226(15) 97_565
N4 Al12 1.9226(15) 177
N4 Ca1 2.5057(18) 177
N5 Al8 1.9099(15) 78_445
N5 Al12 1.944(2) 172
N5 Ca1 2.4498(17) 107_665
N5 Ca1 2.4498(17) 78_445
N6 Al9 1.917(2) 52_454
N6 Al8 1.942(2) 177
N6 Li2 2.20(3) 33_554
N6 Li2 2.20(3) 117_665
N6 Li1 2.526(4) 33_554
N6 Li1 2.526(4) 100_665
N6 Ca2 2.7306(7) 6
N7 Li2 1.95(3) 42_544
N7 Li2 1.95(3) 169
N7 Li1 2.233(10) 32_544
N7 Li1 2.233(10) 169
N7 Ca1 2.3923(6) 107_665
Li1 Li2 0.64(2) .
Li1 Li2 0.65(2) 22_554
Li1 Li2 1.46(3) 107_665
Li1 Li2 1.46(3) 162_565
Li1 Li1 2.067(19) 107_665
Li1 Li1 2.067(19) 152_565
Li1 N7 2.233(10) 83_445
Li1 N7 2.233(10) 169
Li1 Li2 2.52(2) 110
Li1 Li2 2.52(2) 152_565
Li1 N6 2.526(4) 53_554
Li2 Li2 0.83(5) 162_565
Li2 Li2 1.21(5) 22_554
Li2 Li1 1.46(3) 152_565
Li2 N7 1.95(3) 169
Li2 Li2 1.96(3) 107_665
Li2 Li2 1.96(3) 152_565
Li2 N6 2.20(3) 53_554
Li2 Al8 2.42(3) 169
Li2 Li1 2.52(2) 107_665
