# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Huang, Zhaohui'
_publ_contact_author_email       huang118@cugb.edu.cn

_publ_section_title              
;
Crystal Structure of NdSi6-zAl1+zOzN10-z (z=0.4)
Determined by Single Crystal X-ray Diffraction
;
loop_
_publ_author_name
'Saifang Huang'
'Zhaohui Huang'
'Yan-gai Liu'
'Minghao Fang'

# Attachment '- Revised CIF of NdSi6-zAl1+zOzN10-z (z=0.4).cif'

data_huang
_database_code_depnum_ccdc_archive 'CCDC 779811'
#TrackingRef '- Revised CIF of NdSi6-zAl1+zOzN10-z (z=0.4).cif'

_audit_creation_method           SHELXL-97
_chemical_formula_structural     'Nd Si5.60 Al1.4 O0.40 N9.60'
_chemical_formula_sum            'Al1.40 N9.60 Nd O0.40 Si5.60'
_chemical_name_systematic        
;
Neodymium Silicon Aluminum Oxynitride
;
_chemical_name_common            'Neodymium Silicon Aluminum Oxynitride'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_weight         480.21

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'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_int_tables_number      60
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   9.3060(6)
_cell_length_b                   9.7224(6)
_cell_length_c                   8.8777(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     803.22(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4555
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      33.43

_exptl_crystal_description       Needle
_exptl_crystal_colour            'light blue'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    3.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    7.449
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1183
_exptl_absorpt_correction_T_max  0.8653
_exptl_absorpt_process_details   SADABS

_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 SMART APEX-CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6757
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         33.43
_reflns_number_total             1518
_reflns_number_gt                1479
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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.
;

_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^)+(0.0280P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1518
_refine_ls_number_parameters     87
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0734
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
Nd1 Nd 0.05645(3) 0.09579(3) 0.17957(3) 0.00909(9) Uani 0.50 1 d P . .
Al Al 0.0000 0.42657(10) 0.2500 0.00310(17) Uani 1 2 d S . .
Si1 Si 0.43239(7) 0.18179(7) 0.05851(8) 0.00573(13) Uani 0.90 1 d P . 1
Si2 Si 0.26910(7) 0.08364(7) 0.51810(8) 0.00552(13) Uani 0.94 1 d P . 1
Si3 Si 0.29673(7) 0.33405(7) 0.33289(7) 0.00500(13) Uani 0.96 1 d P . 1
N1 N 0.3404(2) 0.3215(2) 0.1435(2) 0.0091(4) Uani 0.96 1 d P . 1
N2 N 0.3818(2) 0.2029(2) 0.4292(3) 0.0087(4) Uani 0.96 1 d P . 1
N3 N 0.3421(2) 0.4899(2) 0.4057(3) 0.0101(4) Uani 0.96 1 d P . 1
N4 N 0.1111(2) 0.3098(2) 0.3618(2) 0.0075(3) Uani 0.96 1 d P . 1
N5 N 0.1184(2) 0.5198(2) 0.1279(2) 0.0092(4) Uani 0.96 1 d P . 1
Al1 Al 0.43239(7) 0.18179(7) 0.05851(8) 0.00573(13) Uani 0.10 1 d P . 2
Al2 Al 0.26910(7) 0.08364(7) 0.51810(8) 0.00552(13) Uani 0.06 1 d P . 2
Al3 Al 0.29673(7) 0.33405(7) 0.33289(7) 0.00500(13) Uani 0.04 1 d P . 2
O1 O 0.3404(2) 0.3215(2) 0.1435(2) 0.0091(4) Uani 0.04 1 d P . 2
O2 O 0.3818(2) 0.2029(2) 0.4292(3) 0.0087(4) Uani 0.04 1 d P . 2
O3 O 0.3421(2) 0.4899(2) 0.4057(3) 0.0101(4) Uani 0.04 1 d P . 2
O4 O 0.1111(2) 0.3098(2) 0.3618(2) 0.0075(3) Uani 0.04 1 d P . 2
O5 O 0.1184(2) 0.5198(2) 0.1279(2) 0.0092(4) Uani 0.04 1 d P . 2
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
Nd1 0.00801(13) 0.00744(13) 0.01182(14) -0.00098(8) -0.00121(8) 0.00180(8)
Al 0.0015(4) 0.0043(4) 0.0035(4) 0.000 -0.0004(3) 0.000
Si1 0.0043(3) 0.0051(3) 0.0078(3) -0.0007(2) -0.0002(2) 0.00023(19)
Si2 0.0040(3) 0.0051(3) 0.0075(3) -0.0004(2) -0.0002(2) 0.00083(19)
Si3 0.0038(3) 0.0050(3) 0.0062(3) 0.0000(2) -0.00017(19) 0.0006(2)
N1 0.0097(9) 0.0106(9) 0.0070(8) 0.0011(7) 0.0010(7) 0.0023(7)
N2 0.0053(8) 0.0070(8) 0.0139(9) 0.0021(7) -0.0008(7) -0.0011(6)
N3 0.0070(8) 0.0070(8) 0.0164(10) -0.0038(7) 0.0028(7) -0.0008(6)
N4 0.0050(8) 0.0080(8) 0.0096(9) 0.0002(7) -0.0005(6) 0.0000(6)
N5 0.0097(8) 0.0080(8) 0.0100(9) -0.0016(7) 0.0000(7) 0.0015(6)
Al1 0.0043(3) 0.0051(3) 0.0078(3) -0.0007(2) -0.0002(2) 0.00023(19)
Al2 0.0040(3) 0.0051(3) 0.0075(3) -0.0004(2) -0.0002(2) 0.00083(19)
Al3 0.0038(3) 0.0050(3) 0.0062(3) 0.0000(2) -0.00017(19) 0.0006(2)
O1 0.0097(9) 0.0106(9) 0.0070(8) 0.0011(7) 0.0010(7) 0.0023(7)
O2 0.0053(8) 0.0070(8) 0.0139(9) 0.0021(7) -0.0008(7) -0.0011(6)
O3 0.0070(8) 0.0070(8) 0.0164(10) -0.0038(7) 0.0028(7) -0.0008(6)
O4 0.0050(8) 0.0080(8) 0.0096(9) 0.0002(7) -0.0005(6) 0.0000(6)
O5 0.0097(8) 0.0080(8) 0.0100(9) -0.0016(7) 0.0000(7) 0.0015(6)

_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
Nd1 Nd1 1.6333(6) 3 ?
Nd1 O3 2.369(2) 6_556 ?
Nd1 N3 2.369(2) 6_556 ?
Nd1 O3 2.446(2) 8_655 ?
Nd1 N3 2.446(2) 8_655 ?
Nd1 O4 2.627(2) 3 ?
Nd1 N4 2.627(2) 3 ?
Nd1 N4 2.685(2) . ?
Nd1 O3 2.738(2) 2_554 ?
Nd1 N3 2.738(2) 2_554 ?
Nd1 O1 2.853(2) 8_655 ?
Al N5 1.792(2) . ?
Al O5 1.792(2) 3 ?
Al N5 1.792(2) 3 ?
Al O4 1.828(2) 3 ?
Al N4 1.828(2) 3 ?
Al N4 1.828(2) . ?
Al Al2 2.9775(7) 2_554 ?
Al Al2 2.9775(7) 4_456 ?
Al Al3 2.9959(7) 3 ?
Si1 N2 1.745(2) 3_655 ?
Si1 N5 1.756(2) 8_655 ?
Si1 N1 1.774(2) . ?
Si1 N4 1.794(2) 2_554 ?
Si1 Nd1 3.2368(7) 4 ?
Si2 N3 1.702(2) 8_655 ?
Si2 N5 1.749(2) 2 ?
Si2 N2 1.751(2) . ?
Si2 N1 1.769(2) 2 ?
Si2 Nd1 3.0024(7) 7_556 ?
Si3 N3 1.700(2) . ?
Si3 N2 1.727(2) . ?
Si3 N1 1.734(2) . ?
Si3 N4 1.762(2) . ?
Si3 Nd1 3.1929(7) 8_665 ?
Si3 Nd1 3.4358(7) 2 ?
N1 Si2 1.769(2) 2_554 ?
N1 Nd1 2.853(2) 8_665 ?
N2 Nd1 3.017(2) 2 ?
N2 Si1 1.745(2) 3_655 ?
N3 Si2 1.702(2) 8_665 ?
N3 Nd1 2.369(2) 6_666 ?
N3 Nd1 2.446(2) 8_665 ?
N3 Nd1 2.738(2) 2 ?
N4 Si1 1.794(2) 2 ?
N4 Nd1 2.627(2) 3 ?
N5 Si2 1.749(2) 2_554 ?
N5 Si1 1.756(2) 8_665 ?
N5 Nd1 3.149(2) 8_665 ?

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
Nd1 Nd1 O3 72.73(6) 3 6_556 ?
Nd1 Nd1 N3 72.73(6) 3 6_556 ?
O3 Nd1 N3 0.00(15) 6_556 6_556 ?
Nd1 Nd1 O3 67.65(5) 3 8_655 ?
O3 Nd1 O3 113.85(9) 6_556 8_655 ?
N3 Nd1 O3 113.85(9) 6_556 8_655 ?
Nd1 Nd1 N3 67.65(5) 3 8_655 ?
O3 Nd1 N3 113.85(9) 6_556 8_655 ?
N3 Nd1 N3 113.85(9) 6_556 8_655 ?
O3 Nd1 N3 0.00(11) 8_655 8_655 ?
Nd1 Nd1 O4 74.05(5) 3 3 ?
O3 Nd1 O4 78.45(7) 6_556 3 ?
N3 Nd1 O4 78.45(7) 6_556 3 ?
O3 Nd1 O4 132.66(7) 8_655 3 ?
N3 Nd1 O4 132.66(7) 8_655 3 ?
Nd1 Nd1 N4 74.05(5) 3 3 ?
O3 Nd1 N4 78.45(7) 6_556 3 ?
N3 Nd1 N4 78.45(7) 6_556 3 ?
O3 Nd1 N4 132.66(7) 8_655 3 ?
N3 Nd1 N4 132.66(7) 8_655 3 ?
O4 Nd1 N4 0.00(11) 3 3 ?
Nd1 Nd1 N4 70.16(4) 3 . ?
O3 Nd1 N4 133.56(7) 6_556 . ?
N3 Nd1 N4 133.56(7) 6_556 . ?
O3 Nd1 N4 76.03(7) 8_655 . ?
N3 Nd1 N4 76.03(7) 8_655 . ?
O4 Nd1 N4 65.33(9) 3 . ?
N4 Nd1 N4 65.33(9) 3 . ?
Nd1 Nd1 O3 154.38(5) 3 2_554 ?
O3 Nd1 O3 82.78(7) 6_556 2_554 ?
N3 Nd1 O3 82.78(7) 6_556 2_554 ?
O3 Nd1 O3 117.89(6) 8_655 2_554 ?
N3 Nd1 O3 117.89(6) 8_655 2_554 ?
O4 Nd1 O3 108.76(7) 3 2_554 ?
N4 Nd1 O3 108.76(7) 3 2_554 ?
N4 Nd1 O3 134.88(6) . 2_554 ?
Nd1 Nd1 N3 154.38(5) 3 2_554 ?
O3 Nd1 N3 82.78(7) 6_556 2_554 ?
N3 Nd1 N3 82.78(7) 6_556 2_554 ?
O3 Nd1 N3 117.89(6) 8_655 2_554 ?
N3 Nd1 N3 117.89(6) 8_655 2_554 ?
O4 Nd1 N3 108.76(7) 3 2_554 ?
N4 Nd1 N3 108.76(7) 3 2_554 ?
N4 Nd1 N3 134.88(6) . 2_554 ?
O3 Nd1 N3 0.00(10) 2_554 2_554 ?
Nd1 Nd1 O1 107.61(4) 3 8_655 ?
O3 Nd1 O1 80.86(7) 6_556 8_655 ?
N3 Nd1 O1 80.86(7) 6_556 8_655 ?
O3 Nd1 O1 64.45(7) 8_655 8_655 ?
N3 Nd1 O1 64.45(7) 8_655 8_655 ?
O4 Nd1 O1 157.66(6) 3 8_655 ?
N4 Nd1 O1 157.66(6) 3 8_655 ?
N4 Nd1 O1 136.77(6) . 8_655 ?
O3 Nd1 O1 59.99(6) 2_554 8_655 ?
N3 Nd1 O1 59.99(6) 2_554 8_655 ?
N5 Al O5 119.21(14) . 3 ?
N5 Al N5 119.21(14) . 3 ?
O5 Al N5 0.00(10) 3 3 ?
N5 Al O4 109.47(10) . 3 ?
O5 Al O4 107.15(9) 3 3 ?
N5 Al O4 107.15(9) 3 3 ?
N5 Al N4 109.47(10) . 3 ?
O5 Al N4 107.15(9) 3 3 ?
N5 Al N4 107.15(9) 3 3 ?
O4 Al N4 0.00(15) 3 3 ?
N5 Al N4 107.15(9) . . ?
O5 Al N4 109.47(10) 3 . ?
N5 Al N4 109.47(10) 3 . ?
O4 Al N4 103.27(14) 3 . ?
N4 Al N4 103.27(14) 3 . ?
N5 Al Al2 32.32(7) . 2_554 ?
O5 Al Al2 151.50(8) 3 2_554 ?
N5 Al Al2 151.50(8) 3 2_554 ?
O4 Al Al2 90.70(7) 3 2_554 ?
N4 Al Al2 90.70(7) 3 2_554 ?
N4 Al Al2 86.93(7) . 2_554 ?
N5 Al Al2 151.50(8) . 4_456 ?
O5 Al Al2 32.32(7) 3 4_456 ?
N5 Al Al2 32.32(7) 3 4_456 ?
O4 Al Al2 86.93(7) 3 4_456 ?
N4 Al Al2 86.93(7) 3 4_456 ?
N4 Al Al2 90.70(7) . 4_456 ?
Al2 Al Al2 176.18(4) 2_554 4_456 ?
N5 Al Al3 124.74(7) . 3 ?
O5 Al Al3 74.57(7) 3 3 ?
N5 Al Al3 74.57(7) 3 3 ?
O4 Al Al3 32.74(6) 3 3 ?
N4 Al Al3 32.74(6) 3 3 ?
N4 Al Al3 117.93(7) . 3 ?
Al2 Al Al3 119.03(2) 2_554 3 ?
Al2 Al Al3 59.646(19) 4_456 3 ?
N2 Si1 N5 110.50(10) 3_655 8_655 ?
N2 Si1 N1 111.21(10) 3_655 . ?
N5 Si1 N1 114.06(10) 8_655 . ?
N2 Si1 N4 106.21(10) 3_655 2_554 ?
N5 Si1 N4 108.74(10) 8_655 2_554 ?
N1 Si1 N4 105.67(10) . 2_554 ?
N2 Si1 Nd1 66.97(8) 3_655 4 ?
N5 Si1 Nd1 157.57(8) 8_655 4 ?
N1 Si1 Nd1 86.46(7) . 4 ?
N4 Si1 Nd1 54.18(7) 2_554 4 ?
N3 Si2 N5 112.50(11) 8_655 2 ?
N3 Si2 N2 117.04(11) 8_655 . ?
N5 Si2 N2 105.86(10) 2 . ?
N3 Si2 N1 107.34(11) 8_655 2 ?
N5 Si2 N1 107.11(10) 2 2 ?
N2 Si2 N1 106.45(11) . 2 ?
N3 Si2 Nd1 64.40(8) 8_655 7_556 ?
N5 Si2 Nd1 78.14(7) 2 7_556 ?
N2 Si2 Nd1 174.00(8) . 7_556 ?
N1 Si2 Nd1 67.84(8) 2 7_556 ?
N3 Si3 N2 110.83(11) . . ?
N3 Si3 N1 111.92(11) . . ?
N2 Si3 N1 108.70(11) . . ?
N3 Si3 N4 107.88(10) . . ?
N2 Si3 N4 106.17(10) . . ?
N1 Si3 N4 111.19(11) . . ?
N3 Si3 Nd1 49.14(8) . 8_665 ?
N2 Si3 Nd1 127.10(7) . 8_665 ?
N1 Si3 Nd1 62.78(8) . 8_665 ?
N4 Si3 Nd1 126.02(7) . 8_665 ?
N3 Si3 Nd1 51.96(8) . 2 ?
N2 Si3 Nd1 61.37(8) . 2 ?
N1 Si3 Nd1 142.13(8) . 2 ?
N4 Si3 Nd1 106.60(7) . 2 ?
Nd1 Si3 Nd1 93.064(18) 8_665 2 ?
Si3 N1 Si2 116.01(12) . 2_554 ?
Si3 N1 Si1 125.40(13) . . ?
Si2 N1 Si1 114.20(12) 2_554 . ?
Si3 N1 Nd1 84.49(8) . 8_665 ?
Si2 N1 Nd1 77.11(8) 2_554 8_665 ?
Si1 N1 Nd1 126.95(10) . 8_665 ?
Si3 N2 Si1 124.88(13) . 3_655 ?
Si3 N2 Si2 115.94(12) . . ?
Si1 N2 Si2 119.17(12) 3_655 . ?
Si3 N3 Si2 123.29(13) . 8_665 ?
Si3 N3 Nd1 118.35(11) . 6_666 ?
Si2 N3 Nd1 117.80(11) 8_665 6_666 ?
Si3 N3 Nd1 99.14(10) . 8_665 ?
Si2 N3 Nd1 119.36(11) 8_665 8_665 ?
Nd1 N3 Nd1 39.62(4) 6_666 8_665 ?
Si3 N3 Nd1 98.76(10) . 2 ?
Si2 N3 Nd1 81.49(9) 8_665 2 ?
Nd1 N3 Nd1 97.22(7) 6_666 2 ?
Nd1 N3 Nd1 136.38(9) 8_665 2 ?
Si3 N4 Si1 110.92(11) . 2 ?
Si3 N4 Al 113.11(11) . . ?
Si1 N4 Al 111.87(11) 2 . ?
Si3 N4 Nd1 131.87(11) . 3 ?
Si1 N4 Nd1 92.18(8) 2 3 ?
Al N4 Nd1 94.59(8) . 3 ?
Si3 N4 Nd1 101.63(9) . . ?
Si1 N4 Nd1 125.36(10) 2 . ?
Al N4 Nd1 92.68(8) . . ?
Nd1 N4 Nd1 35.80(3) 3 . ?
Si2 N5 Si1 118.78(13) 2_554 8_665 ?
Si2 N5 Al 114.47(12) 2_554 . ?
Si1 N5 Al 120.05(12) 8_665 . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        33.43
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.183