#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:44:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179391 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/88/4328859.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_4328859
loop_
_publ_author_name
'Shijun Wu'
'Philip Kegler'
'Shuao Wang'
'Astrid Holzheid'
'Wulf Depmeier'
'Thomas Malcherek'
'Evgeny V. Alekseev'
'Thomas E. Albrecht-Schmitt'
_publ_section_title
;
 Rich Coordination of Nd3+ in Mg2Nd13(BO3)8(SiO4)4(OH)3, Derived from
 High-Pressure/High-Temperature Conditions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3941
_journal_page_last               3943
_journal_paper_doi               10.1021/ic3002493
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         Mg2Nd13(BO3)8(SiO4)4(OH)3
_chemical_formula_sum            'B8 Mg2 Nd13 O43 Si4'
_chemical_formula_weight         2810.58
_chemical_name_common            'Magnesium Neodimium Boron Silicate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_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                 106.120(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1691(9)
_cell_length_b                   15.8763(10)
_cell_length_c                   11.7800(9)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.21
_cell_volume                     1647.4(2)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            58303
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    20.410
_exptl_absorpt_correction_T_max  0.2347
_exptl_absorpt_correction_T_min  0.1057
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    5.666
_exptl_crystal_description       block
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.818
_refine_diff_density_min         -2.783
_refine_diff_density_rms         0.246
_refine_ls_extinction_coef       0.000704(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0135P)²+6.0184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0413
_reflns_number_gt                4374
_reflns_number_total             5186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3002493_si_002.cif
_cod_data_source_block           sad
_cod_database_code               4328859
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
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
Nd1 Nd 0.68094(2) 0.629661(14) -0.360438(18) 0.00732(5) Uani 1 1 d .
Nd2 Nd 1.17598(2) 0.371356(14) -0.356346(18) 0.00680(5) Uani 1 1 d .
Nd3 Nd 0.95104(4) 0.2500 0.35931(3) 0.00789(6) Uani 1 2 d S
Nd4 Nd 0.54652(4) 0.2500 -0.35117(3) 0.00732(6) Uani 1 2 d S
Nd5 Nd 0.85675(2) 0.421492(13) -0.199790(17) 0.00508(5) Uani 1 1 d .
Nd6 Nd 0.64129(2) 0.413723(13) 0.215785(17) 0.00511(5) Uani 1 1 d .
Nd7 Nd 1.25684(2) 0.393121(13) 0.003050(18) 0.00550(4) Uani 1 1 d .
Nd8 Nd 0.73215(3) 0.2500 0.01297(3) 0.00695(6) Uani 1 2 d S
Mg1 Mg 0.75272(15) 0.41760(8) -0.49259(11) 0.0054(2) Uani 1 1 d .
Si1 Si 0.95860(12) 0.40530(7) 0.11500(9) 0.00416(18) Uani 1 1 d .
Si2 Si 0.53756(12) 0.41024(7) -0.11982(9) 0.00496(18) Uani 1 1 d .
B1 B 1.0086(5) 0.5324(3) -0.3893(4) 0.0047(7) Uani 1 1 d .
B2 B 0.5086(5) 0.4669(3) -0.3888(4) 0.0073(8) Uani 1 1 d U
B3 B 0.8578(7) 0.2500 -0.3796(6) 0.0090(11) Uani 1 2 d S
B4 B 1.1265(8) 0.2500 -0.1423(6) 0.0096(12) Uani 1 2 d S
B5 B 0.4735(7) 0.2500 0.1821(5) 0.0077(11) Uani 1 2 d S
B6 B 0.6525(7) 0.2500 0.4036(5) 0.0085(11) Uani 1 2 d S
O1 O 1.1392(3) 0.41883(18) 0.1751(2) 0.0068(5) Uani 1 1 d .
O2 O 0.8397(3) 0.47331(18) -0.6198(2) 0.0069(5) Uani 1 1 d .
O3 O 1.0758(3) 0.39553(18) -0.5757(2) 0.0071(5) Uani 1 1 d .
O4 O 0.3570(3) 0.42662(19) -0.1789(2) 0.0073(5) Uani 1 1 d .
O5 O 1.0785(3) 0.32750(18) -0.1894(2) 0.0072(5) Uani 1 1 d .
O6 O 0.6623(3) 0.47203(19) -0.3711(2) 0.0087(5) Uani 1 1 d .
O7 O 0.5775(3) 0.60498(19) -0.5807(3) 0.0097(6) Uani 1 1 d .
O8 O 0.5544(3) 0.45488(18) -0.6174(2) 0.0077(5) Uani 1 1 d .
O9 O 0.9861(5) 0.2500 0.5782(4) 0.0092(8) Uani 1 2 d S
O10 O 0.9463(3) 0.45759(18) -0.3685(2) 0.0071(5) Uani 1 1 d .
O11 O 0.8687(3) 0.34666(18) 0.1874(2) 0.0065(5) Uani 1 1 d .
O12 O 0.7828(3) 0.32204(19) -0.3631(3) 0.0102(6) Uani 1 1 d .
O13 O 0.5898(3) 0.67342(18) -0.1935(2) 0.0066(5) Uani 1 1 d .
O14 O 0.6277(3) 0.33971(19) -0.1753(2) 0.0080(5) Uani 1 1 d .
O15 O 0.5163(5) 0.2500 -0.5673(3) 0.0079(8) Uani 1 2 d S
O16 O 0.7271(3) 0.32212(18) -0.6098(3) 0.0086(5) Uani 1 1 d .
O17 O 0.5511(3) 0.37689(19) 0.0123(2) 0.0099(6) Uani 1 1 d .
O18 O 0.6181(3) 0.49912(19) -0.1266(3) 0.0116(6) Uani 1 1 d .
O19 O 0.8936(3) 0.50031(19) 0.1010(3) 0.0120(6) Uani 1 1 d .
O20 O 1.1648(5) 0.2500 0.2771(4) 0.0171(9) Uani 1 2 d S
O21 O 0.3313(5) 0.2500 -0.2692(4) 0.0140(9) Uani 1 2 d S
O22 O 0.6174(5) 0.2500 0.1697(4) 0.0117(8) Uani 1 2 d S
O23 O 0.9310(3) 0.35591(19) -0.0096(2) 0.0104(6) Uani 1 1 d .
O24 O 1.2448(6) 0.2500 -0.0378(4) 0.0190(10) Uani 1 2 d S
O25 O 0.7505(7) 0.7500 -0.5025(6) 0.0314(13) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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
O20 Nd1 O13 74.96(13) 3_765 .
O20 Nd1 O1 73.45(12) 3_765 3_765
O13 Nd1 O1 70.74(9) . 3_765
O20 Nd1 O8 149.33(12) 3_765 3_664
O13 Nd1 O8 75.99(9) . 3_664
O1 Nd1 O8 105.77(9) 3_765 3_664
O20 Nd1 O6 146.38(11) 3_765 .
O13 Nd1 O6 106.87(9) . .
O1 Nd1 O6 75.66(9) 3_765 .
O8 Nd1 O6 54.04(9) 3_664 .
O20 Nd1 O7 123.26(13) 3_765 .
O13 Nd1 O7 138.98(9) . .
O1 Nd1 O7 145.75(9) 3_765 .
O8 Nd1 O7 75.07(9) 3_664 .
O6 Nd1 O7 78.09(9) . .
O20 Nd1 O3 77.57(12) 3_765 3_764
O13 Nd1 O3 142.87(9) . 3_764
O1 Nd1 O3 77.84(9) 3_765 3_764
O8 Nd1 O3 132.89(9) 3_664 3_764
O6 Nd1 O3 83.29(9) . 3_764
O7 Nd1 O3 77.59(9) . 3_764
O20 Nd1 O15 80.09(11) 3_765 3_664
O13 Nd1 O15 72.10(11) . 3_664
O1 Nd1 O15 138.69(10) 3_765 3_664
O8 Nd1 O15 81.85(10) 3_664 3_664
O6 Nd1 O15 133.11(9) . 3_664
O7 Nd1 O15 75.55(11) . 3_664
O3 Nd1 O15 126.68(10) 3_764 3_664
O20 Nd1 O25 59.06(16) 3_765 .
O13 Nd1 O25 119.03(11) . .
O1 Nd1 O25 123.28(14) 3_765 .
O8 Nd1 O25 130.94(14) 3_664 .
O6 Nd1 O25 133.77(11) . .
O7 Nd1 O25 64.21(13) . .
O3 Nd1 O25 63.95(12) 3_764 .
O15 Nd1 O25 62.98(13) 3_664 .
O20 Nd1 B2 163.17(14) 3_765 .
O13 Nd1 B2 92.71(10) . .
O1 Nd1 B2 91.84(11) 3_765 .
O8 Nd1 B2 27.15(10) 3_664 .
O6 Nd1 B2 26.95(10) . .
O7 Nd1 B2 73.54(10) . .
O3 Nd1 B2 107.82(11) 3_764 .
O15 Nd1 B2 107.38(11) 3_664 .
O25 Nd1 B2 137.75(14) . .
O20 Nd1 Nd1 37.78(9) 3_765 4_575
O13 Nd1 Nd1 73.47(7) . 4_575
O1 Nd1 Nd1 108.19(7) 3_765 4_575
O8 Nd1 Nd1 122.58(7) 3_664 4_575
O6 Nd1 Nd1 175.84(7) . 4_575
O7 Nd1 Nd1 98.90(7) . 4_575
O3 Nd1 Nd1 98.93(7) 3_764 4_575
O15 Nd1 Nd1 42.85(7) 3_664 4_575
O25 Nd1 Nd1 45.58(9) . 4_575
B2 Nd1 Nd1 149.50(8) . 4_575
O20 Nd1 Mg1 135.27(10) 3_765 .
O13 Nd1 Mg1 135.34(7) . .
O1 Nd1 Mg1 86.41(7) 3_765 .
O8 Nd1 Mg1 74.12(7) 3_664 .
O6 Nd1 Mg1 28.69(7) . .
O7 Nd1 Mg1 60.46(7) . .
O3 Nd1 Mg1 59.06(7) 3_764 .
O15 Nd1 Mg1 133.76(8) 3_664 .
O25 Nd1 Mg1 105.63(9) . .
B2 Nd1 Mg1 49.01(8) . .
Nd1 Nd1 Mg1 151.20(2) 4_575 .
O4 Nd2 O21 75.27(11) 1_655 1_655
O4 Nd2 O5 74.38(9) 1_655 .
O21 Nd2 O5 75.03(12) 1_655 .
O4 Nd2 O2 75.17(9) 1_655 3_764
O21 Nd2 O2 147.03(10) 1_655 3_764
O5 Nd2 O2 110.30(9) . 3_764
O4 Nd2 O10 102.44(9) 1_655 .
O21 Nd2 O10 147.61(12) 1_655 .
O5 Nd2 O10 73.34(9) . .
O2 Nd2 O10 54.82(9) 3_764 .
O4 Nd2 O3 142.21(10) 1_655 .
O21 Nd2 O3 123.65(12) 1_655 .
O5 Nd2 O3 138.45(9) . .
O2 Nd2 O3 74.91(9) 3_764 .
O10 Nd2 O3 78.17(9) . .
O4 Nd2 O9 140.32(11) 1_655 1_554
O21 Nd2 O9 78.59(11) 1_655 1_554
O5 Nd2 O9 70.33(11) . 1_554
O2 Nd2 O9 134.31(9) 3_764 1_554
O10 Nd2 O9 84.42(10) . 1_554
O3 Nd2 O9 77.44(11) . 1_554
O4 Nd2 O7 75.73(9) 1_655 3_764
O21 Nd2 O7 77.42(11) 1_655 3_764
O5 Nd2 O7 143.44(9) . 3_764
O2 Nd2 O7 81.46(9) 3_764 3_764
O10 Nd2 O7 134.11(9) . 3_764
O3 Nd2 O7 77.47(9) . 3_764
O9 Nd2 O7 126.49(11) 1_554 3_764
O4 Nd2 O25 123.14(14) 1_655 3_764
O21 Nd2 O25 59.30(15) 1_655 3_764
O5 Nd2 O25 119.13(11) . 3_764
O2 Nd2 O25 130.13(11) 3_764 3_764
O10 Nd2 O25 134.31(14) . 3_764
O3 Nd2 O25 64.36(13) . 3_764
O9 Nd2 O25 63.39(14) 1_554 3_764
O7 Nd2 O25 63.19(12) 3_764 3_764
O4 Nd2 B1 90.37(10) 1_655 .
O21 Nd2 B1 163.43(13) 1_655 .
O5 Nd2 B1 93.37(10) . .
O2 Nd2 B1 27.47(10) 3_764 .
O10 Nd2 B1 27.48(10) . .
O3 Nd2 B1 72.85(10) . .
O9 Nd2 B1 109.02(11) 1_554 .
O7 Nd2 B1 107.43(11) 3_764 .
O25 Nd2 B1 137.20(14) 3_764 .
O4 Nd2 Mg1 131.11(7) 1_655 .
O21 Nd2 Mg1 136.87(8) 1_655 .
O5 Nd2 Mg1 80.78(7) . .
O2 Nd2 Mg1 75.08(7) 3_764 .
O10 Nd2 Mg1 29.18(7) . .
O3 Nd2 Mg1 60.23(7) . .
O9 Nd2 Mg1 59.67(7) 1_554 .
O7 Nd2 Mg1 135.48(7) 3_764 .
O25 Nd2 Mg1 105.71(13) 3_764 .
B1 Nd2 Mg1 49.49(8) . .
O4 Nd2 Nd2 111.05(7) 1_655 4_565
O21 Nd2 Nd2 38.02(8) 1_655 4_565
O5 Nd2 Nd2 73.67(7) . 4_565
O2 Nd2 Nd2 173.58(6) 3_764 4_565
O10 Nd2 Nd2 123.47(7) . 4_565
O3 Nd2 Nd2 98.76(7) . 4_565
O9 Nd2 Nd2 41.38(7) 1_554 4_565
O7 Nd2 Nd2 98.33(7) 3_764 4_565
O25 Nd2 Nd2 45.49(9) 3_764 4_565
B1 Nd2 Nd2 150.01(8) . 4_565
Mg1 Nd2 Nd2 101.03(2) . 4_565
O20 Nd3 O16 149.47(8) . 4_566
O20 Nd3 O16 149.47(8) . 1_556
O16 Nd3 O16 55.36(13) 4_566 1_556
O20 Nd3 O11 76.71(11) . 4_565
O16 Nd3 O11 75.91(10) 4_566 4_565
O16 Nd3 O11 109.28(9) 1_556 4_565
O20 Nd3 O11 76.71(11) . .
O16 Nd3 O11 109.28(9) 4_566 .
O16 Nd3 O11 75.91(9) 1_556 .
O11 Nd3 O11 76.25(13) 4_565 .
O20 Nd3 O9 121.70(16) . .
O16 Nd3 O9 73.88(11) 4_566 .
O16 Nd3 O9 73.88(11) 1_556 .
O11 Nd3 O9 139.54(7) 4_565 .
O11 Nd3 O9 139.54(7) . .
O20 Nd3 O3 77.18(8) . 1_556
O16 Nd3 O3 133.36(9) 4_566 1_556
O16 Nd3 O3 81.96(9) 1_556 1_556
O11 Nd3 O3 142.99(9) 4_565 1_556
O11 Nd3 O3 72.55(9) . 1_556
O9 Nd3 O3 77.11(7) . 1_556
O20 Nd3 O3 77.18(8) . 4_566
O16 Nd3 O3 81.96(9) 4_566 4_566
O16 Nd3 O3 133.36(9) 1_556 4_566
O11 Nd3 O3 72.55(9) 4_565 4_566
O11 Nd3 O3 142.99(9) . 4_566
O9 Nd3 O3 77.11(7) . 4_566
O3 Nd3 O3 125.63(13) 1_556 4_566
O20 Nd3 O25 58.20(17) . 3_765
O16 Nd3 O25 128.95(12) 4_566 3_765
O16 Nd3 O25 128.95(12) 1_556 3_765
O11 Nd3 O25 121.21(11) 4_565 3_765
O11 Nd3 O25 121.21(11) . 3_765
O9 Nd3 O25 63.50(16) . 3_765
O3 Nd3 O25 62.85(6) 1_556 3_765
O3 Nd3 O25 62.85(6) 4_566 3_765
O20 Nd3 B6 167.21(17) . .
O16 Nd3 B6 27.69(7) 4_566 .
O16 Nd3 B6 27.69(7) 1_556 .
O11 Nd3 B6 93.31(12) 4_565 .
O11 Nd3 B6 93.31(12) . .
O9 Nd3 B6 71.08(16) . .
O3 Nd3 B6 107.75(7) 1_556 .
O3 Nd3 B6 107.75(8) 4_566 .
O25 Nd3 B6 134.59(17) 3_765 .
O20 Nd3 Nd1 36.72(7) . 3_765
O16 Nd3 Nd1 171.51(7) 4_566 3_765
O16 Nd3 Nd1 122.07(7) 1_556 3_765
O11 Nd3 Nd1 111.99(6) 4_565 3_765
O11 Nd3 Nd1 76.44(6) . 3_765
O9 Nd3 Nd1 97.68(9) . 3_765
O3 Nd3 Nd1 41.28(6) 1_556 3_765
O3 Nd3 Nd1 97.22(6) 4_566 3_765
O25 Nd3 Nd1 44.79(9) 3_765 3_765
B6 Nd3 Nd1 148.93(4) . 3_765
O20 Nd3 Nd1 36.72(7) . 2_745
O16 Nd3 Nd1 122.07(7) 4_566 2_745
O16 Nd3 Nd1 171.51(7) 1_556 2_745
O11 Nd3 Nd1 76.44(6) 4_565 2_745
O11 Nd3 Nd1 111.99(6) . 2_745
O9 Nd3 Nd1 97.68(9) . 2_745
O3 Nd3 Nd1 97.22(6) 1_556 2_745
O3 Nd3 Nd1 41.28(6) 4_566 2_745
O25 Nd3 Nd1 44.79(9) 3_765 2_745
B6 Nd3 Nd1 148.93(4) . 2_745
Nd1 Nd3 Nd1 59.088(10) 3_765 2_745
O21 Nd4 O14 75.74(11) . .
O21 Nd4 O14 75.74(11) . 4_565
O14 Nd4 O14 70.99(14) . 4_565
O21 Nd4 O15 122.44(15) . .
O14 Nd4 O15 141.91(8) . .
O14 Nd4 O15 141.91(8) 4_565 .
O21 Nd4 O12 147.13(9) . .
O14 Nd4 O12 73.51(10) . .
O14 Nd4 O12 104.47(10) 4_565 .
O15 Nd4 O12 78.05(11) . .
O21 Nd4 O12 147.13(9) . 4_565
O14 Nd4 O12 104.47(10) . 4_565
O14 Nd4 O12 73.51(10) 4_565 4_565
O15 Nd4 O12 78.05(11) . 4_565
O12 Nd4 O12 54.72(14) . 4_565
O21 Nd4 O7 77.76(8) . 2_644
O14 Nd4 O7 141.32(9) . 2_644
O14 Nd4 O7 75.54(9) 4_565 2_644
O15 Nd4 O7 76.60(7) . 2_644
O12 Nd4 O7 134.76(9) . 2_644
O12 Nd4 O7 83.59(9) 4_565 2_644
O21 Nd4 O7 77.76(8) . 3_664
O14 Nd4 O7 75.54(9) . 3_664
O14 Nd4 O7 141.32(9) 4_565 3_664
O15 Nd4 O7 76.60(7) . 3_664
O12 Nd4 O7 83.59(9) . 3_664
O12 Nd4 O7 134.76(9) 4_565 3_664
O7 Nd4 O7 125.08(13) 2_644 3_664
O21 Nd4 O25 58.88(17) . 3_664
O14 Nd4 O25 122.48(11) . 3_664
O14 Nd4 O25 122.48(11) 4_565 3_664
O15 Nd4 O25 63.56(16) . 3_664
O12 Nd4 O25 132.93(12) . 3_664
O12 Nd4 O25 132.93(12) 4_565 3_664
O7 Nd4 O25 62.60(7) 2_644 3_664
O7 Nd4 O25 62.60(7) 3_664 3_664
O21 Nd4 B3 163.77(17) . .
O14 Nd4 B3 91.13(12) . .
O14 Nd4 B3 91.13(12) 4_565 .
O15 Nd4 B3 73.79(16) . .
O12 Nd4 B3 27.49(7) . .
O12 Nd4 B3 27.49(7) 4_565 .
O7 Nd4 B3 108.55(8) 2_644 .
O7 Nd4 B3 108.55(8) 3_664 .
O25 Nd4 B3 137.35(17) 3_664 .
O21 Nd4 Nd2 37.16(7) . 4_465
O14 Nd4 Nd2 111.07(7) . 4_465
O14 Nd4 Nd2 77.56(7) 4_565 4_465
O15 Nd4 Nd2 97.79(8) . 4_465
O12 Nd4 Nd2 175.42(7) . 4_465
O12 Nd4 Nd2 122.80(7) 4_565 4_465
O7 Nd4 Nd2 41.41(6) 2_644 4_465
O7 Nd4 Nd2 97.39(7) 3_664 4_465
O25 Nd4 Nd2 44.92(9) 3_664 4_465
B3 Nd4 Nd2 149.53(3) . 4_465
O21 Nd4 Nd2 37.16(7) . 1_455
O14 Nd4 Nd2 77.56(7) . 1_455
O14 Nd4 Nd2 111.07(7) 4_565 1_455
O15 Nd4 Nd2 97.79(8) . 1_455
O12 Nd4 Nd2 122.80(7) . 1_455
O12 Nd4 Nd2 175.42(7) 4_565 1_455
O7 Nd4 Nd2 97.39(7) 2_644 1_455
O7 Nd4 Nd2 41.41(6) 3_664 1_455
O25 Nd4 Nd2 44.92(9) 3_664 1_455
B3 Nd4 Nd2 149.53(3) . 1_455
Nd2 Nd4 Nd2 59.353(10) 4_465 1_455
O23 Nd5 O10 143.04(10) . .
O23 Nd5 O6 150.99(10) . .
O10 Nd5 O6 65.03(9) . .
O23 Nd5 O12 113.71(10) . .
O10 Nd5 O12 65.69(10) . .
O6 Nd5 O12 65.08(10) . .
O23 Nd5 O5 71.20(10) . .
O10 Nd5 O5 74.02(9) . .
O6 Nd5 O5 129.67(9) . .
O12 Nd5 O5 72.28(10) . .
O23 Nd5 O1 109.56(9) . 3_765
O10 Nd5 O1 81.98(9) . 3_765
O6 Nd5 O1 75.54(9) . 3_765
O12 Nd5 O1 136.59(9) . 3_765
O5 Nd5 O1 127.03(9) . 3_765
O23 Nd5 O14 72.65(10) . .
O10 Nd5 O14 133.67(9) . .
O6 Nd5 O14 79.89(9) . .
O12 Nd5 O14 72.68(9) . .
O5 Nd5 O14 112.01(9) . .
O1 Nd5 O14 118.63(9) 3_765 .
O23 Nd5 O19 78.52(10) . 3_765
O10 Nd5 O19 78.21(10) . 3_765
O6 Nd5 O19 124.80(10) . 3_765
O12 Nd5 O19 133.31(10) . 3_765
O5 Nd5 O19 69.95(9) . 3_765
O1 Nd5 O19 59.15(9) 3_765 3_765
O14 Nd5 O19 148.05(9) . 3_765
O23 Nd5 O18 87.00(9) . .
O10 Nd5 O18 127.65(9) . .
O6 Nd5 O18 70.09(9) . .
O12 Nd5 O18 116.83(9) . .
O5 Nd5 O18 158.11(9) . .
O1 Nd5 O18 61.53(8) 3_765 .
O14 Nd5 O18 57.32(9) . .
O19 Nd5 O18 108.39(9) 3_765 .
O23 Nd5 Si1 95.30(8) . 3_765
O10 Nd5 Si1 77.57(7) . 3_765
O6 Nd5 Si1 100.14(7) . 3_765
O12 Nd5 Si1 143.25(7) . 3_765
O5 Nd5 Si1 98.25(7) . 3_765
O1 Nd5 Si1 29.67(6) 3_765 3_765
O14 Nd5 Si1 140.64(7) . 3_765
O19 Nd5 Si1 29.52(7) 3_765 3_765
O18 Nd5 Si1 85.35(6) . 3_765
O23 Nd5 Mg1 153.07(8) . .
O10 Nd5 Mg1 38.29(7) . .
O6 Nd5 Mg1 37.69(7) . .
O12 Nd5 Mg1 39.57(7) . .
O5 Nd5 Mg1 92.02(7) . .
O1 Nd5 Mg1 97.35(7) 3_765 .
O14 Nd5 Mg1 95.74(7) . .
O19 Nd5 Mg1 116.19(7) 3_765 .
O18 Nd5 Mg1 107.46(6) . .
Si1 Nd5 Mg1 108.15(3) 3_765 .
O23 Nd5 Si2 75.80(8) . .
O10 Nd5 Si2 140.60(7) . .
O6 Nd5 Si2 75.62(7) . .
O12 Nd5 Si2 96.63(7) . .
O5 Nd5 Si2 136.38(7) . .
O1 Nd5 Si2 90.42(6) 3_765 .
O14 Nd5 Si2 28.66(7) . .
O19 Nd5 Si2 129.76(7) 3_765 .
O18 Nd5 Si2 28.89(6) . .
Si1 Nd5 Si2 112.63(3) 3_765 .
Mg1 Nd5 Si2 105.83(3) . .
O17 Nd6 O8 141.95(10) . 1_556
O17 Nd6 O11 80.00(10) . .
O8 Nd6 O11 135.88(9) 1_556 .
O17 Nd6 O2 149.86(10) . 1_556
O8 Nd6 O2 65.86(9) 1_556 1_556
O11 Nd6 O2 78.58(9) . 1_556
O17 Nd6 O16 129.53(10) . 1_556
O8 Nd6 O16 65.18(9) 1_556 1_556
O11 Nd6 O16 76.70(9) . 1_556
O2 Nd6 O16 64.73(9) 1_556 1_556
O17 Nd6 O13 73.10(9) . 3_665
O8 Nd6 O13 76.78(9) 1_556 3_665
O11 Nd6 O13 118.56(9) . 3_665
O2 Nd6 O13 136.35(9) 1_556 3_665
O16 Nd6 O13 79.90(9) 1_556 3_665
O17 Nd6 O4 95.09(9) . 3_665
O8 Nd6 O4 83.63(9) 1_556 3_665
O11 Nd6 O4 111.14(9) . 3_665
O2 Nd6 O4 73.43(9) 1_556 3_665
O16 Nd6 O4 135.03(9) 1_556 3_665
O13 Nd6 O4 125.18(9) 3_665 3_665
O17 Nd6 O22 64.36(12) . .
O8 Nd6 O22 113.96(11) 1_556 .
O11 Nd6 O22 64.55(11) . .
O2 Nd6 O22 122.79(12) 1_556 .
O16 Nd6 O22 65.23(11) 1_556 .
O13 Nd6 O22 54.04(11) 3_665 .
O4 Nd6 O22 159.26(11) 3_665 .
O17 Nd6 O18 73.26(10) . 3_665
O8 Nd6 O18 73.93(9) 1_556 3_665
O11 Nd6 O18 149.59(9) . 3_665
O2 Nd6 O18 119.37(9) 1_556 3_665
O16 Nd6 O18 132.11(9) 1_556 3_665
O13 Nd6 O18 67.09(9) 3_665 3_665
O4 Nd6 O18 58.34(9) 3_665 3_665
O22 Nd6 O18 114.14(11) . 3_665
O17 Nd6 B5 68.34(14) . .
O8 Nd6 B5 94.00(14) 1_556 .
O11 Nd6 B5 91.72(13) . .
O2 Nd6 B5 133.05(13) 1_556 .
O16 Nd6 B5 68.33(13) 1_556 .
O13 Nd6 B5 27.02(12) 3_665 .
O4 Nd6 B5 149.44(12) 3_665 .
O22 Nd6 B5 27.21(13) . .
O18 Nd6 B5 91.65(12) 3_665 .
O17 Nd6 Si2 82.04(8) . 3_665
O8 Nd6 Si2 78.64(7) 1_556 3_665
O11 Nd6 Si2 133.46(7) . 3_665
O2 Nd6 Si2 97.70(7) 1_556 3_665
O16 Nd6 Si2 143.60(7) 1_556 3_665
O13 Nd6 Si2 96.20(7) 3_665 3_665
O4 Nd6 Si2 29.27(6) 3_665 3_665
O22 Nd6 Si2 139.46(10) . 3_665
O18 Nd6 Si2 29.14(6) 3_665 3_665
B5 Nd6 Si2 120.37(11) . 3_665
O17 Nd6 Mg1 166.56(8) . 1_556
O8 Nd6 Mg1 38.94(7) 1_556 1_556
O11 Nd6 Mg1 96.96(7) . 1_556
O2 Nd6 Mg1 38.99(7) 1_556 1_556
O16 Nd6 Mg1 37.58(7) 1_556 1_556
O13 Nd6 Mg1 97.40(7) 3_665 1_556
O4 Nd6 Mg1 98.19(7) 3_665 1_556
O22 Nd6 Mg1 102.45(10) . 1_556
O18 Nd6 Mg1 112.33(7) 3_665 1_556
B5 Nd6 Mg1 98.83(12) . 1_556
Si2 Nd6 Mg1 108.88(3) 3_665 1_556
O19 Nd7 O24 128.38(14) 3_765 .
O19 Nd7 O18 84.93(11) 3_765 3_765
O24 Nd7 O18 146.67(14) . 3_765
O19 Nd7 O13 151.84(10) 3_765 3_765
O24 Nd7 O13 75.95(13) . 3_765
O18 Nd7 O13 72.31(10) 3_765 3_765
O19 Nd7 O1 89.00(10) 3_765 .
O24 Nd7 O1 108.17(14) . .
O18 Nd7 O1 68.52(10) 3_765 .
O13 Nd7 O1 67.60(9) 3_765 .
O19 Nd7 O4 73.11(10) 3_765 1_655
O24 Nd7 O4 92.10(14) . 1_655
O18 Nd7 O4 97.99(10) 3_765 1_655
O13 Nd7 O4 125.37(9) 3_765 1_655
O1 Nd7 O4 158.80(9) . 1_655
O19 Nd7 O5 72.19(10) 3_765 .
O24 Nd7 O5 56.46(13) . .
O18 Nd7 O5 156.13(10) 3_765 .
O13 Nd7 O5 131.56(9) 3_765 .
O1 Nd7 O5 116.54(9) . .
O4 Nd7 O5 69.35(9) 1_655 .
O19 Nd7 O17 122.55(10) 3_765 1_655
O24 Nd7 O17 84.48(14) . 1_655
O18 Nd7 O17 74.35(10) 3_765 1_655
O13 Nd7 O17 67.56(9) 3_765 1_655
O1 Nd7 O17 128.23(9) . 1_655
O4 Nd7 O17 58.23(8) 1_655 1_655
O5 Nd7 O17 112.13(9) . 1_655
O19 Nd7 B4 99.99(13) 3_765 .
O24 Nd7 B4 28.41(15) . .
O18 Nd7 B4 174.72(14) 3_765 .
O13 Nd7 B4 103.51(12) 3_765 .
O1 Nd7 B4 113.24(14) . .
O4 Nd7 B4 81.73(14) 1_655 .
O5 Nd7 B4 28.22(12) . .
O17 Nd7 B4 101.19(14) 1_655 .
O19 Nd7 Si2 97.52(8) 3_765 1_655
O24 Nd7 Si2 89.30(13) . 1_655
O18 Nd7 Si2 84.54(8) 3_765 1_655
O13 Nd7 Si2 96.59(7) 3_765 1_655
O1 Nd7 Si2 151.65(6) . 1_655
O4 Nd7 Si2 29.17(6) 1_655 1_655
O5 Nd7 Si2 91.65(6) . 1_655
O17 Nd7 Si2 29.11(6) 1_655 1_655
B4 Nd7 Si2 92.85(13) . 1_655
O19 Nd7 Si1 74.59(8) 3_765 .
O24 Nd7 Si1 98.10(13) . .
O18 Nd7 Si1 91.47(8) 3_765 .
O13 Nd7 Si1 89.33(6) 3_765 .
O1 Nd7 Si1 28.07(6) . .
O4 Nd7 Si1 145.29(6) 1_655 .
O5 Nd7 Si1 88.96(6) . .
O17 Nd7 Si1 155.51(6) 1_655 .
B4 Nd7 Si1 91.71(13) . .
Si2 Nd7 Si1 171.49(3) 1_655 .
O19 Nd7 Nd6 127.34(8) 3_765 1_655
O24 Nd7 Nd6 101.95(12) . 1_655
O18 Nd7 Nd6 46.10(8) 3_765 1_655
O13 Nd7 Nd6 41.44(6) 3_765 1_655
O1 Nd7 Nd6 88.94(6) . 1_655
O4 Nd7 Nd6 92.95(6) 1_655 1_655
O5 Nd7 Nd6 149.80(6) . 1_655
O17 Nd7 Nd6 39.53(6) 1_655 1_655
B4 Nd7 Nd6 128.62(12) . 1_655
Si2 Nd7 Nd6 65.17(2) 1_655 1_655
Si1 Nd7 Nd6 116.89(2) . 1_655
O22 Nd8 O23 124.60(9) . .
O22 Nd8 O23 124.60(9) . 4_565
O23 Nd8 O23 82.60(14) . 4_565
O22 Nd8 O14 122.03(10) . 4_565
O23 Nd8 O14 112.29(9) . 4_565
O23 Nd8 O14 69.65(9) 4_565 4_565
O22 Nd8 O14 122.03(10) . .
O23 Nd8 O14 69.65(9) . .
O23 Nd8 O14 112.29(9) 4_565 .
O14 Nd8 O14 66.85(13) 4_565 .
O22 Nd8 O11 66.60(10) . .
O23 Nd8 O11 59.33(8) . .
O23 Nd8 O11 105.75(9) 4_565 .
O14 Nd8 O11 171.36(9) 4_565 .
O14 Nd8 O11 109.65(9) . .
O22 Nd8 O11 66.60(10) . 4_565
O23 Nd8 O11 105.75(9) . 4_565
O23 Nd8 O11 59.33(8) 4_565 4_565
O14 Nd8 O11 109.65(9) 4_565 4_565
O14 Nd8 O11 171.36(9) . 4_565
O11 Nd8 O11 72.62(12) . 4_565
O22 Nd8 O17 65.29(8) . 4_565
O23 Nd8 O17 169.23(9) . 4_565
O23 Nd8 O17 87.89(10) 4_565 4_565
O14 Nd8 O17 59.21(9) 4_565 4_565
O14 Nd8 O17 109.80(9) . 4_565
O11 Nd8 O17 128.81(8) . 4_565
O11 Nd8 O17 73.27(9) 4_565 4_565
O22 Nd8 O17 65.29(8) . .
O23 Nd8 O17 87.89(10) . .
O23 Nd8 O17 169.23(9) 4_565 .
O14 Nd8 O17 109.80(9) 4_565 .
O14 Nd8 O17 59.21(9) . .
O11 Nd8 O17 73.27(9) . .
O11 Nd8 O17 128.81(8) 4_565 .
O17 Nd8 O17 101.10(13) 4_565 .
O22 Nd8 Si1 95.10(7) . .
O23 Nd8 Si1 29.67(6) . .
O23 Nd8 Si1 97.93(7) 4_565 .
O14 Nd8 Si1 141.80(7) 4_565 .
O14 Nd8 Si1 86.88(7) . .
O11 Nd8 Si1 30.06(6) . .
O11 Nd8 Si1 92.17(7) 4_565 .
O17 Nd8 Si1 158.84(6) 4_565 .
O17 Nd8 Si1 75.80(7) . .
O22 Nd8 Si1 95.10(7) . 4_565
O23 Nd8 Si1 97.93(7) . 4_565
O23 Nd8 Si1 29.67(6) 4_565 4_565
O14 Nd8 Si1 86.88(7) 4_565 4_565
O14 Nd8 Si1 141.80(7) . 4_565
O11 Nd8 Si1 92.17(7) . 4_565
O11 Nd8 Si1 30.06(6) 4_565 4_565
O17 Nd8 Si1 75.80(7) 4_565 4_565
O17 Nd8 Si1 158.84(6) . 4_565
Si1 Nd8 Si1 99.41(4) . 4_565
O22 Nd8 Si2 94.13(7) . 4_565
O23 Nd8 Si2 141.24(7) . 4_565
O23 Nd8 Si2 75.29(7) 4_565 4_565
O14 Nd8 Si2 29.82(7) 4_565 4_565
O14 Nd8 Si2 89.73(7) . 4_565
O11 Nd8 Si2 157.73(6) . 4_565
O11 Nd8 Si2 89.88(7) 4_565 4_565
O17 Nd8 Si2 29.52(6) 4_565 4_565
O17 Nd8 Si2 109.83(7) . 4_565
Si1 Nd8 Si2 170.61(3) . 4_565
Si1 Nd8 Si2 77.99(3) 4_565 4_565
O16 Mg1 O6 143.76(13) . .
O16 Mg1 O10 129.03(13) . .
O6 Mg1 O10 79.00(12) . .
O16 Mg1 O2 79.73(12) . .
O6 Mg1 O2 129.70(13) . .
O10 Mg1 O2 87.32(12) . .
O16 Mg1 O8 79.50(12) . .
O6 Mg1 O8 85.95(12) . .
O10 Mg1 O8 145.54(13) . .
O2 Mg1 O8 78.74(12) . .
O16 Mg1 O12 85.50(13) . .
O6 Mg1 O12 78.13(12) . .
O10 Mg1 O12 78.18(12) . .
O2 Mg1 O12 145.62(13) . .
O8 Mg1 O12 128.82(13) . .
O16 Mg1 Nd6 48.02(9) . 1_554
O6 Mg1 Nd6 132.14(10) . 1_554
O10 Mg1 Nd6 134.46(9) . 1_554
O2 Mg1 Nd6 47.78(8) . 1_554
O8 Mg1 Nd6 46.63(8) . 1_554
O12 Mg1 Nd6 132.68(10) . 1_554
O16 Mg1 Nd5 132.11(10) . .
O6 Mg1 Nd5 46.83(9) . .
O10 Mg1 Nd5 46.68(8) . .
O2 Mg1 Nd5 133.22(10) . .
O8 Mg1 Nd5 132.23(9) . .
O12 Mg1 Nd5 47.19(8) . .
Nd6 Mg1 Nd5 178.76(5) 1_554 .
O16 Mg1 Nd2 93.12(9) . .
O6 Mg1 Nd2 110.45(9) . .
O10 Mg1 Nd2 35.95(8) . .
O2 Mg1 Nd2 80.63(9) . .
O8 Mg1 Nd2 159.02(9) . .
O12 Mg1 Nd2 69.30(9) . .
Nd6 Mg1 Nd2 114.62(4) 1_554 .
Nd5 Mg1 Nd2 66.59(2) . .
O16 Mg1 Nd1 159.11(10) . .
O6 Mg1 Nd1 36.28(9) . .
O10 Mg1 Nd1 69.72(9) . .
O2 Mg1 Nd1 93.58(9) . .
O8 Mg1 Nd1 79.78(9) . .
O12 Mg1 Nd1 109.83(9) . .
Nd6 Mg1 Nd1 113.56(4) 1_554 .
Nd5 Mg1 Nd1 66.05(2) . .
Nd2 Mg1 Nd1 105.39(3) . .
O16 Mg1 Nd4 78.55(9) . .
O6 Mg1 Nd4 69.41(9) . .
O10 Mg1 Nd4 109.36(9) . .
O2 Mg1 Nd4 157.96(10) . .
O8 Mg1 Nd4 93.65(9) . .
O12 Mg1 Nd4 35.23(8) . .
Nd6 Mg1 Nd4 112.67(4) 1_554 .
Nd5 Mg1 Nd4 66.50(2) . .
Nd2 Mg1 Nd4 104.18(3) . .
Nd1 Mg1 Nd4 105.49(3) . .
O16 Mg1 Nd3 33.05(9) . 1_554
O6 Mg1 Nd3 159.46(10) . 1_554
O10 Mg1 Nd3 96.36(9) . 1_554
O2 Mg1 Nd3 69.39(9) . 1_554
O8 Mg1 Nd3 107.62(9) . 1_554
O12 Mg1 Nd3 81.33(9) . 1_554
Nd6 Mg1 Nd3 64.51(2) 1_554 1_554
Nd5 Mg1 Nd3 116.31(4) . 1_554
Nd2 Mg1 Nd3 60.86(2) . 1_554
Nd1 Mg1 Nd3 158.96(4) . 1_554
Nd4 Mg1 Nd3 93.85(3) . 1_554
O19 Si1 O23 113.53(16) . .
O19 Si1 O1 102.93(16) . .
O23 Si1 O1 110.07(16) . .
O19 Si1 O11 111.17(16) . .
O23 Si1 O11 102.86(16) . .
O1 Si1 O11 116.68(15) . .
O19 Si1 Nd8 119.63(12) . .
O23 Si1 Nd8 51.06(11) . .
O1 Si1 Nd8 137.29(11) . .
O11 Si1 Nd8 52.68(10) . .
O19 Si1 Nd5 51.99(11) . 3_765
O23 Si1 Nd5 128.83(12) . 3_765
O1 Si1 Nd5 51.01(10) . 3_765
O11 Si1 Nd5 128.31(11) . 3_765
Nd8 Si1 Nd5 171.58(4) . 3_765
O19 Si1 Nd7 109.38(12) . .
O23 Si1 Nd7 63.62(11) . .
O1 Si1 Nd7 48.37(10) . .
O11 Si1 Nd7 139.24(11) . .
Nd8 Si1 Nd7 108.63(3) . .
Nd5 Si1 Nd7 75.92(2) 3_765 .
O19 Si1 Nd6 71.03(12) . .
O23 Si1 Nd6 113.40(12) . .
O1 Si1 Nd6 134.62(11) . .
O11 Si1 Nd6 40.79(10) . .
Nd8 Si1 Nd6 68.91(2) . .
Nd5 Si1 Nd6 106.30(3) 3_765 .
Nd7 Si1 Nd6 176.98(4) . .
O18 Si2 O17 115.02(16) . .
O18 Si2 O4 105.38(16) . .
O17 Si2 O4 105.16(15) . .
O18 Si2 O14 106.99(16) . .
O17 Si2 O14 104.41(16) . .
O4 Si2 O14 120.38(15) . .
O18 Si2 Nd8 120.92(12) . .
O17 Si2 Nd8 52.73(11) . .
O4 Si2 Nd8 133.48(12) . .
O14 Si2 Nd8 51.99(10) . .
O18 Si2 Nd6 54.98(12) . 3_665
O17 Si2 Nd6 120.59(12) . 3_665
O4 Si2 Nd6 50.56(11) . 3_665
O14 Si2 Nd6 135.00(11) . 3_665
Nd8 Si2 Nd6 171.46(4) . 3_665
O18 Si2 Nd7 121.37(12) . 1_455
O17 Si2 Nd7 53.88(11) . 1_455
O4 Si2 Nd7 51.40(10) . 1_455
O14 Si2 Nd7 131.55(12) . 1_455
Nd8 Si2 Nd7 96.63(3) . 1_455
Nd6 Si2 Nd7 81.08(2) 3_665 1_455
O18 Si2 Nd5 58.96(12) . .
O17 Si2 Nd5 116.94(12) . .
O4 Si2 Nd5 137.87(11) . .
O14 Si2 Nd5 48.61(11) . .
Nd8 Si2 Nd5 76.65(2) . .
Nd6 Si2 Nd5 104.61(3) 3_665 .
Nd7 Si2 Nd5 170.68(4) 1_455 .
O2 B1 O10 113.2(4) 3_764 .
O2 B1 O3 123.5(4) 3_764 3_764
O10 B1 O3 123.1(3) . 3_764
O2 B1 Nd2 56.8(2) 3_764 .
O10 B1 Nd2 56.82(19) . .
O3 B1 Nd2 170.5(3) 3_764 .
O6 B2 O7 125.4(4) . 3_664
O6 B2 O8 111.5(4) . 3_664
O7 B2 O8 122.8(4) 3_664 3_664
O6 B2 Nd1 56.2(2) . .
O7 B2 Nd1 171.6(3) 3_664 .
O8 B2 Nd1 55.5(2) 3_664 .
O12 B3 O12 112.5(5) . 4_565
O12 B3 O9 123.6(3) . 1_554
O12 B3 O9 123.6(3) 4_565 1_554
O12 B3 Nd4 56.6(3) . .
O12 B3 Nd4 56.6(3) 4_565 .
O9 B3 Nd4 166.3(4) 1_554 .
O5 B4 O5 127.7(6) 4_565 .
O5 B4 O24 116.1(3) 4_565 .
O5 B4 O24 116.1(3) . .
O5 B4 Nd7 167.6(4) 4_565 .
O5 B4 Nd7 64.43(19) . .
O24 B4 Nd7 52.18(11) . .
O5 B4 Nd7 64.43(19) 4_565 4_565
O5 B4 Nd7 167.6(4) . 4_565
O24 B4 Nd7 52.18(11) . 4_565
Nd7 B4 Nd7 103.4(2) . 4_565
O22 B5 O13 117.3(3) . 2_645
O22 B5 O13 117.3(3) . 3_665
O13 B5 O13 125.1(5) 2_645 3_665
O22 B5 Nd6 62.49(12) . .
O13 B5 Nd6 167.1(4) 2_645 .
O13 B5 Nd6 55.40(18) 3_665 .
O22 B5 Nd6 62.49(12) . 4_565
O13 B5 Nd6 55.40(18) 2_645 4_565
O13 B5 Nd6 167.1(4) 3_665 4_565
Nd6 B5 Nd6 120.8(2) . 4_565
O16 B6 O16 114.0(5) 1_556 4_566
O16 B6 O15 123.0(3) 1_556 1_556
O16 B6 O15 123.0(3) 4_566 1_556
O16 B6 Nd3 57.0(3) 1_556 .
O16 B6 Nd3 57.0(3) 4_566 .
O15 B6 Nd3 176.1(4) 1_556 .
Si1 O1 Nd1 134.05(15) . 3_765
Si1 O1 Nd5 99.32(13) . 3_765
Nd1 O1 Nd5 102.97(10) 3_765 3_765
Si1 O1 Nd7 103.55(13) . .
Nd1 O1 Nd7 108.87(10) 3_765 .
Nd5 O1 Nd7 104.51(10) 3_765 .
B1 O2 Mg1 120.0(2) 3_764 .
B1 O2 Nd6 123.5(2) 3_764 1_554
Mg1 O2 Nd6 93.23(11) . 1_554
B1 O2 Nd2 95.7(2) 3_764 3_764
Mg1 O2 Nd2 118.82(13) . 3_764
Nd6 O2 Nd2 106.71(10) 1_554 3_764
B1 O3 Nd2 116.6(2) 3_764 .
B1 O3 Nd1 120.1(2) 3_764 3_764
Nd2 O3 Nd1 100.21(10) . 3_764
B1 O3 Nd3 119.1(2) 3_764 1_554
Nd2 O3 Nd3 99.90(10) . 1_554
Nd1 O3 Nd3 97.01(9) 3_764 1_554
Si2 O4 Nd2 132.62(16) . 1_455
Si2 O4 Nd6 100.17(14) . 3_665
Nd2 O4 Nd6 104.13(10) 1_455 3_665
Si2 O4 Nd7 99.43(13) . 1_455
Nd2 O4 Nd7 108.59(10) 1_455 1_455
Nd6 O4 Nd7 111.05(10) 3_665 1_455
B4 O5 Nd2 115.3(3) . .
B4 O5 Nd5 136.2(3) . .
Nd2 O5 Nd5 105.15(10) . .
B4 O5 Nd7 87.3(3) . .
Nd2 O5 Nd7 107.45(10) . .
Nd5 O5 Nd7 96.27(9) . .
B2 O6 Mg1 118.1(3) . .
B2 O6 Nd5 126.5(2) . .
Mg1 O6 Nd5 95.48(12) . .
B2 O6 Nd1 96.9(2) . .
Mg1 O6 Nd1 115.03(13) . .
Nd5 O6 Nd1 105.30(11) . .
B2 O7 Nd1 114.8(2) 3_664 .
B2 O7 Nd2 121.8(2) 3_664 3_764
Nd1 O7 Nd2 99.35(10) . 3_764
B2 O7 Nd4 119.0(3) 3_664 3_664
Nd1 O7 Nd4 100.78(10) . 3_664
Nd2 O7 Nd4 97.17(10) 3_764 3_664
B2 O8 Mg1 121.0(3) 3_664 .
B2 O8 Nd6 121.7(2) 3_664 1_554
Mg1 O8 Nd6 94.43(11) . 1_554
B2 O8 Nd1 97.3(2) 3_664 3_664
Mg1 O8 Nd1 118.82(13) . 3_664
Nd6 O8 Nd1 103.96(10) 1_554 3_664
B3 O9 Nd3 119.0(4) 1_556 .
B3 O9 Nd2 117.4(2) 1_556 1_556
Nd3 O9 Nd2 101.04(12) . 1_556
B3 O9 Nd2 117.4(2) 1_556 4_566
Nd3 O9 Nd2 101.04(12) . 4_566
Nd2 O9 Nd2 97.24(14) 1_556 4_566
B1 O10 Mg1 117.4(2) . .
B1 O10 Nd5 127.3(2) . .
Mg1 O10 Nd5 95.03(11) . .
B1 O10 Nd2 95.7(2) . .
Mg1 O10 Nd2 114.87(13) . .
Nd5 O10 Nd2 107.33(10) . .
Si1 O11 Nd6 113.36(15) . .
Si1 O11 Nd3 134.01(15) . .
Nd6 O11 Nd3 103.59(10) . .
Si1 O11 Nd8 97.27(12) . .
Nd6 O11 Nd8 97.10(10) . .
Nd3 O11 Nd8 104.54(10) . .
B3 O12 Mg1 117.7(3) . .
B3 O12 Nd5 127.6(3) . .
Mg1 O12 Nd5 93.25(12) . .
B3 O12 Nd4 95.9(3) . .
Mg1 O12 Nd4 115.42(13) . .
Nd5 O12 Nd4 108.00(11) . .
B5 O13 Nd1 125.5(3) 3_665 .
B5 O13 Nd6 97.6(3) 3_665 3_665
Nd1 O13 Nd6 103.26(10) . 3_665
B5 O13 Nd7 115.5(3) 3_665 3_765
Nd1 O13 Nd7 111.48(10) . 3_765
Nd6 O13 Nd7 96.26(10) 3_665 3_765
Si2 O14 Nd4 131.91(15) . .
Si2 O14 Nd5 102.72(14) . .
Nd4 O14 Nd5 105.43(10) . .
Si2 O14 Nd8 98.19(13) . .
Nd4 O14 Nd8 110.97(11) . .
Nd5 O14 Nd8 104.87(10) . .
B6 O15 Nd4 113.7(3) 1_554 .
B6 O15 Nd1 120.76(18) 1_554 2_644
Nd4 O15 Nd1 101.80(11) . 2_644
B6 O15 Nd1 120.76(18) 1_554 3_664
Nd4 O15 Nd1 101.80(11) . 3_664
Nd1 O15 Nd1 94.30(13) 2_644 3_664
B6 O16 Mg1 121.2(3) 1_554 .
B6 O16 Nd6 122.5(3) 1_554 1_554
Mg1 O16 Nd6 94.40(12) . 1_554
B6 O16 Nd3 95.3(3) 1_554 1_554
Mg1 O16 Nd3 120.41(14) . 1_554
Nd6 O16 Nd3 103.73(10) 1_554 1_554
Si2 O17 Nd6 143.27(18) . .
Si2 O17 Nd8 97.75(13) . .
Nd6 O17 Nd8 98.26(10) . .
Si2 O17 Nd7 97.01(13) . 1_455
Nd6 O17 Nd7 94.67(9) . 1_455
Nd8 O17 Nd7 134.93(12) . 1_455
Si2 O18 Nd7 140.13(17) . 3_765
Si2 O18 Nd6 95.88(14) . 3_665
Nd7 O18 Nd6 95.41(11) 3_765 3_665
Si2 O18 Nd5 92.15(14) . .
Nd7 O18 Nd5 102.74(11) 3_765 .
Nd6 O18 Nd5 140.59(12) 3_665 .
Si1 O19 Nd7 152.72(18) . 3_765
Si1 O19 Nd5 98.50(14) . 3_765
Nd7 O19 Nd5 102.20(11) 3_765 3_765
Nd3 O20 Nd1 106.60(14) . 3_765
Nd3 O20 Nd1 106.60(14) . 2_745
Nd1 O20 Nd1 104.45(18) 3_765 2_745
Nd4 O21 Nd2 106.04(13) . 4_465
Nd4 O21 Nd2 106.04(13) . 1_455
Nd2 O21 Nd2 103.97(17) 4_465 1_455
B5 O22 Nd8 137.3(4) . .
B5 O22 Nd6 90.30(11) . .
Nd8 O22 Nd6 97.51(9) . .
B5 O22 Nd6 90.30(11) . 4_565
Nd8 O22 Nd6 97.51(9) . 4_565
Nd6 O22 Nd6 157.10(18) . 4_565
Si1 O23 Nd5 124.75(17) . .
Si1 O23 Nd8 99.27(14) . .
Nd5 O23 Nd8 111.07(11) . .
B4 O24 Nd7 99.41(12) . .
B4 O24 Nd7 99.41(12) . 4_565
Nd7 O24 Nd7 157.0(2) . 4_565
Nd1 O25 Nd1 88.84(17) 4_575 .
Nd1 O25 Nd2 179.3(3) 4_575 3_764
Nd1 O25 Nd2 91.064(8) . 3_764
Nd1 O25 Nd2 91.064(9) 4_575 2_754
Nd1 O25 Nd2 179.3(3) . 2_754
Nd2 O25 Nd2 89.03(17) 3_764 2_754
Nd1 O25 Nd3 89.20(16) 4_575 3_765
Nd1 O25 Nd3 89.20(16) . 3_765
Nd2 O25 Nd3 90.09(15) 3_764 3_765
Nd2 O25 Nd3 90.09(15) 2_754 3_765
Nd1 O25 Nd4 91.41(15) 4_575 3_664
Nd1 O25 Nd4 91.41(15) . 3_664
Nd2 O25 Nd4 89.30(16) 3_764 3_664
Nd2 O25 Nd4 89.30(16) 2_754 3_664
Nd3 O25 Nd4 179.1(2) 3_765 3_664
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O20 2.417(3) 3_765
Nd1 O13 2.441(3) .
Nd1 O1 2.465(3) 3_765
Nd1 O8 2.493(3) 3_664
Nd1 O6 2.509(3) .
Nd1 O7 2.533(3) .
Nd1 O3 2.575(3) 3_764
Nd1 O15 2.606(3) 3_664
Nd1 O25 2.730(4) .
Nd1 B2 2.999(5) .
Nd1 Nd1 3.8211(5) 4_575
Nd1 Mg1 3.8419(14) .
Nd2 O4 2.443(3) 1_655
Nd2 O21 2.446(3) 1_655
Nd2 O5 2.476(3) .
Nd2 O2 2.482(3) 3_764
Nd2 O10 2.482(3) .
Nd2 O3 2.520(3) .
Nd2 O9 2.568(3) 1_554
Nd2 O7 2.594(3) 3_764
Nd2 O25 2.748(4) 3_764
Nd2 B1 2.951(4) .
Nd2 Mg1 3.8363(14) .
Nd2 Nd2 3.8534(5) 4_565
Nd3 O20 2.415(5) .
Nd3 O16 2.465(3) 4_566
Nd3 O16 2.465(3) 1_556
Nd3 O11 2.486(3) 4_565
Nd3 O11 2.486(3) .
Nd3 O9 2.508(4) .
Nd3 O3 2.597(3) 1_556
Nd3 O3 2.597(3) 4_566
Nd3 O25 2.788(6) 3_765
Nd3 B6 2.925(6) .
Nd3 Nd1 3.8746(5) 3_765
Nd3 Nd1 3.8746(5) 2_745
Nd4 O21 2.426(4) .
Nd4 O14 2.453(3) .
Nd4 O14 2.453(3) 4_565
Nd4 O15 2.484(4) .
Nd4 O12 2.488(3) .
Nd4 O12 2.488(3) 4_565
Nd4 O7 2.595(3) 2_644
Nd4 O7 2.595(3) 3_664
Nd4 O25 2.789(6) 3_664
Nd4 B3 2.965(7) .
Nd4 Nd2 3.8915(5) 4_465
Nd4 Nd2 3.8915(5) 1_455
Nd5 O23 2.391(3) .
Nd5 O10 2.420(3) .
Nd5 O6 2.428(3) .
Nd5 O12 2.435(3) .
Nd5 O5 2.498(3) .
Nd5 O1 2.551(3) 3_765
Nd5 O14 2.553(3) .
Nd5 O19 2.580(3) 3_765
Nd5 O18 2.846(3) .
Nd5 Si1 3.2384(11) 3_765
Nd5 Mg1 3.3142(13) .
Nd5 Si2 3.3191(11) .
Nd6 O17 2.382(3) .
Nd6 O8 2.407(3) 1_556
Nd6 O11 2.446(3) .
Nd6 O2 2.449(3) 1_556
Nd6 O16 2.462(3) 1_556
Nd6 O13 2.483(3) 3_665
Nd6 O4 2.572(3) 3_665
Nd6 O22 2.6521(9) .
Nd6 O18 2.699(3) 3_665
Nd6 B5 2.990(3) .
Nd6 Si2 3.2785(11) 3_665
Nd6 Mg1 3.3015(13) 1_556
Nd7 O19 2.309(3) 3_765
Nd7 O24 2.3189(10) .
Nd7 O18 2.331(3) 3_765
Nd7 O13 2.525(3) 3_765
Nd7 O1 2.580(3) .
Nd7 O4 2.611(3) 1_655
Nd7 O5 2.615(3) .
Nd7 O17 2.682(3) 1_655
Nd7 B4 2.896(4) .
Nd7 Si2 3.2958(11) 1_655
Nd7 Si1 3.3551(11) .
Nd7 Nd6 3.7293(5) 1_655
Nd8 O22 2.365(4) .
Nd8 O23 2.548(3) .
Nd8 O23 2.548(3) 4_565
Nd8 O14 2.586(3) 4_565
Nd8 O14 2.586(3) .
Nd8 O11 2.591(3) .
Nd8 O11 2.591(3) 4_565
Nd8 O17 2.609(3) 4_565
Nd8 O17 2.609(3) .
Nd8 Si1 3.2325(11) .
Nd8 Si1 3.2325(11) 4_565
Nd8 Si2 3.2485(11) 4_565
Mg1 O16 2.020(3) .
Mg1 O6 2.035(3) .
Mg1 O10 2.062(3) .
Mg1 O2 2.081(3) .
Mg1 O8 2.081(3) .
Mg1 O12 2.114(3) .
Mg1 Nd6 3.3015(13) 1_554
Mg1 Nd3 3.8977(13) 1_554
Si1 O19 1.613(3) .
Si1 O23 1.621(3) .
Si1 O1 1.624(3) .
Si1 O11 1.632(3) .
Si1 Nd5 3.2384(11) 3_765
Si2 O18 1.605(3) .
Si2 O17 1.615(3) .
Si2 O4 1.629(3) .
Si2 O14 1.632(3) .
Si2 Nd6 3.2785(11) 3_665
Si2 Nd7 3.2958(11) 1_455
B1 O2 1.368(5) 3_764
B1 O10 1.369(5) .
B1 O3 1.379(5) 3_764
B2 O6 1.369(5) .
B2 O7 1.378(5) 3_664
B2 O8 1.380(5) 3_664
B3 O12 1.376(5) .
B3 O12 1.376(5) 4_565
B3 O9 1.398(7) 1_554
B4 O5 1.371(4) 4_565
B4 O5 1.371(4) .
B4 O24 1.396(8) .
B4 Nd7 2.896(4) 4_565
B5 O22 1.367(7) .
B5 O13 1.370(4) 2_645
B5 O13 1.370(4) 3_665
B5 Nd6 2.990(3) 4_565
B6 O16 1.365(4) 1_556
B6 O16 1.365(4) 4_566
B6 O15 1.383(7) 1_556
O1 Nd1 2.465(3) 3_765
O1 Nd5 2.551(3) 3_765
O2 B1 1.368(5) 3_764
O2 Nd6 2.449(3) 1_554
O2 Nd2 2.482(3) 3_764
O3 B1 1.379(5) 3_764
O3 Nd1 2.575(3) 3_764
O3 Nd3 2.597(3) 1_554
O4 Nd2 2.443(3) 1_455
O4 Nd6 2.572(3) 3_665
O4 Nd7 2.611(3) 1_455
O7 B2 1.378(5) 3_664
O7 Nd2 2.594(3) 3_764
O7 Nd4 2.595(3) 3_664
O8 B2 1.380(5) 3_664
O8 Nd6 2.407(3) 1_554
O8 Nd1 2.493(3) 3_664
O9 B3 1.398(8) 1_556
O9 Nd2 2.568(3) 1_556
O9 Nd2 2.568(3) 4_566
O13 B5 1.370(4) 3_665
O13 Nd6 2.483(3) 3_665
O13 Nd7 2.525(3) 3_765
O15 B6 1.383(7) 1_554
O15 Nd1 2.606(3) 2_644
O15 Nd1 2.606(3) 3_664
O16 B6 1.365(4) 1_554
O16 Nd6 2.462(3) 1_554
O16 Nd3 2.465(3) 1_554
O17 Nd7 2.682(3) 1_455
O18 Nd7 2.331(3) 3_765
O18 Nd6 2.699(3) 3_665
O19 Nd7 2.309(3) 3_765
O19 Nd5 2.580(3) 3_765
O20 Nd1 2.417(3) 3_765
O20 Nd1 2.417(3) 2_745
O21 Nd2 2.446(3) 4_465
O21 Nd2 2.446(3) 1_455
O22 Nd6 2.6521(9) 4_565
O24 Nd7 2.3189(10) 4_565
O25 Nd1 2.730(4) 4_575
O25 Nd2 2.748(4) 3_764
O25 Nd2 2.748(4) 2_754
O25 Nd3 2.788(6) 3_765
O25 Nd4 2.789(6) 3_664
