#------------------------------------------------------------------------------ #$Date: 2024-02-17 05:12:43 +0200 (Sat, 17 Feb 2024) $ #$Revision: 289862 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/30/07/2300736.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2300736 loop_ _publ_author_name 'Shtender, Vitalii' 'Cedervall, Johan' 'Ek, Gustav' 'Zlotea, Claudia' 'Andersson, Mikael S.' 'Manuel, Pascal' 'Sahlberg, Martin' 'H\"aussermann, Ulrich' _publ_section_title ; Revisiting the hydrogenation behavior of NdGa and its hydride phases ; _journal_coeditor_code NB5371 _journal_issue 2 _journal_name_full 'Journal of Applied Crystallography' _journal_paper_doi 10.1107/S1600576724000554 _journal_volume 57 _journal_year 2024 _chemical_formula_sum 'Ga Nd' _chemical_formula_weight 213.96 _space_group_crystal_system orthorhombic _space_group_IT_number 63 _space_group_name_Hall '-C 2c 2' _space_group_name_H-M_alt 'C m c m' _atom_sites_solution_primary 20 _audit_creation_method SHELXL-2019/1 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 4.4329(12) _cell_length_b 11.246(3) _cell_length_c 4.1735(11) _cell_measurement_reflns_used 2217 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 31.719 _cell_measurement_theta_min 3.623 _cell_volume 208.06(10) _computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker D8' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0296 _diffrn_reflns_av_unetI/netI 0.0180 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 2217 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 31.719 _diffrn_reflns_theta_min 3.623 _exptl_absorpt_coefficient_mu 37.104 _exptl_absorpt_correction_T_max 0.698 _exptl_absorpt_correction_T_min 0.641 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_density_diffrn 6.830 _exptl_crystal_description needle _exptl_crystal_F_000 364 _exptl_crystal_size_max 0.03 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.933 _refine_diff_density_min -1.246 _refine_diff_density_rms 0.238 _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 10 _refine_ls_number_reflns 220 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.107 _refine_ls_R_factor_all 0.0225 _refine_ls_R_factor_gt 0.0147 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0044P)^2^+0.5138P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0193 _refine_ls_wR_factor_ref 0.0201 _reflns_Friedel_coverage 0.000 _reflns_number_gt 187 _reflns_number_total 220 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file nb5371sup1.cif _cod_data_source_block NdGa _cod_database_code 2300736 _shelx_shelxl_version_number 2019/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL NdGa_dec21_900C5d_0m_a.res in Cmcm NdGa_dec21_900C5d_0m_e.res created by SHELXL-2019/1 at 15:13:58 on 16-May-2023 REM Old TITL NdGa_dec21_900C5d_0m in Cmcm REM SHELXT solution in Cmcm REM R1 0.015, Rweak 0.001, Alpha 0.003, Orientation as input REM Formula found by SHELXT: Ga Nd CELL 0.71073 4.4329 11.2463 4.1735 90.000 90.000 90.000 ZERR 4.000 0.0012 0.0034 0.0011 0.000 0.000 0.000 LATT 7 SYMM -X, -Y, 1/2+Z SYMM -X, Y, 1/2-Z SYMM X, -Y, -Z SFAC GA ND UNIT 4 4 TEMP 23.000 L.S. 10 acta LIST 4 FMAP 2 PLAN 20 WGHT 0.004400 0.513800 FVAR 0.36777 ND1 2 0.000000 0.358056 0.250000 10.25000 0.00954 0.01052 = 0.01065 0.00000 0.00000 0.00000 GA2 1 0.000000 0.070087 0.250000 10.25000 0.01269 0.01212 = 0.00897 0.00000 0.00000 0.00000 HKLF 4 REM NdGa_dec21_900C5d_0m_a.res in Cmcm REM wR2 = 0.0201, GooF = S = 1.107, Restrained GooF = 1.107 for all data REM R1 = 0.0147 for 187 Fo > 4sig(Fo) and 0.0225 for all 220 data REM 10 parameters refined using 0 restraints END WGHT 0.0044 0.5138 REM Highest difference peak 0.933, deepest hole -1.246, 1-sigma level 0.238 Q1 1 0.0000 0.0164 -0.0134 10.50000 0.05 0.93 Q2 1 0.0429 0.4596 0.2500 10.50000 0.05 0.92 Q3 1 0.0000 0.4008 0.2500 10.25000 0.05 0.92 Q4 1 0.3256 0.3826 0.2500 10.50000 0.05 0.78 Q5 1 -0.0546 0.5307 0.2500 10.50000 0.05 0.67 Q6 1 0.2728 0.0260 0.2500 10.50000 0.05 0.66 Q7 1 0.0000 0.1936 0.1070 10.50000 0.05 0.65 Q8 1 0.0910 0.2618 0.2500 10.50000 0.05 0.65 Q9 1 0.0000 0.5000 0.0000 10.25000 0.05 0.64 Q10 1 0.3256 0.0387 0.0518 11.00000 0.05 0.61 Q11 1 0.0000 0.2744 -0.0074 10.50000 0.05 0.59 Q12 1 0.0000 -0.0520 0.1274 10.50000 0.05 0.58 Q13 1 0.1627 0.3410 0.2500 10.50000 0.05 0.57 Q14 1 -0.1588 0.0000 0.0000 10.50000 0.05 0.57 Q15 1 0.0000 0.2751 -0.2500 10.25000 0.05 0.56 Q16 1 0.1574 0.0810 -0.0326 11.00000 0.05 0.55 Q17 1 0.0793 0.0082 0.2500 10.50000 0.05 0.55 Q18 1 0.1749 0.2344 -0.0336 11.00000 0.05 0.52 Q19 1 -0.5000 0.3493 0.2500 10.25000 0.05 0.50 Q20 1 0.0000 0.3598 -0.2500 10.25000 0.05 0.49 ; _shelx_res_checksum 96344 _shelx_hkl_file ; -2 0 0 9972.00 168.28 -2 0 0 9730.53 178.18 -2 0 0 9999.00 175.58 -2 0 0 9953.70 177.58 -2 0 0 9959.50 183.28 -4 0 0 3999.10 106.59 -4 0 0 3861.51 97.09 4 0 0 4178.68 98.69 -4 0 0 4024.70 95.49 -6 0 0 1631.84 83.59 6 0 0 1594.04 72.89 -6 0 0 1575.44 66.69 -1 -1 0 147.39 12.90 1 1 0 139.99 5.30 -1 -1 0 152.68 13.20 -1 1 0 189.68 14.60 -1 -1 0 158.58 7.70 -1 1 0 137.59 9.00 -1 -1 0 133.19 10.00 1 -1 0 168.58 10.70 -1 1 0 159.18 11.20 -1 1 0 171.98 15.20 -1 1 0 115.49 7.50 -1 -1 0 137.69 6.00 -3 -1 0 111.49 17.00 3 1 0 94.39 15.20 -3 1 0 72.89 13.50 -3 1 0 95.39 10.10 -3 -1 0 99.19 9.70 -3 -1 0 104.49 19.60 -3 -1 0 109.99 15.50 -3 1 0 120.29 21.00 -3 1 0 85.49 14.40 -3 1 0 71.29 14.10 5 1 0 91.19 26.00 -5 1 0 64.79 22.90 -5 -1 0 91.79 22.50 -5 -1 0 100.79 32.20 5 -1 0 73.49 24.60 -5 1 0 57.59 28.80 0 2 0 105.49 10.80 0 -2 0 91.09 9.40 0 2 0 111.59 8.50 0 2 0 90.09 9.90 0 -2 0 124.59 12.40 0 2 0 100.59 5.80 0 2 0 96.79 5.00 0 -2 0 96.49 7.00 -2 -2 0 54.69 9.80 2 2 0 41.80 10.00 -2 -2 0 52.19 7.30 -2 -2 0 50.89 13.60 -2 2 0 54.09 11.80 2 2 0 51.19 4.70 2 -2 0 66.49 10.40 -2 2 0 57.29 12.90 -2 2 0 49.20 12.50 -2 2 0 63.49 10.10 -2 -2 0 50.39 13.50 -2 2 0 39.40 8.10 -4 -2 0 -2.60 13.90 -4 -2 0 22.80 15.90 -4 -2 0 46.90 21.30 -4 2 0 7.40 13.00 4 2 0 6.60 15.50 -4 2 0 -0.50 18.20 -6 2 0 45.00 37.40 6 -2 0 9.20 25.90 -6 -2 0 -1.10 31.60 -6 -2 0 49.70 25.10 -6 2 0 20.10 26.30 6 2 0 -21.70 24.00 -1 -3 0 5420.46 98.39 1 3 0 5346.96 95.49 -1 3 0 5345.56 97.99 -1 3 0 5422.56 100.69 -1 -3 0 5493.85 99.69 1 3 0 5468.45 96.59 1 -3 0 5561.64 101.39 -1 3 0 5435.26 101.49 -1 -3 0 5518.05 111.09 -1 3 0 5595.54 97.29 -1 -3 0 5372.46 93.59 1 3 0 5386.26 102.69 1 3 0 5377.06 92.29 -1 3 0 5456.85 111.29 1 -3 0 5505.25 111.79 -3 3 0 2739.73 60.19 -3 -3 0 2713.33 58.19 -3 3 0 2724.63 75.89 -3 -3 0 2610.44 73.49 3 3 0 2704.63 67.29 -3 3 0 2714.03 64.19 -3 3 0 2708.23 68.09 -3 -3 0 2719.13 62.89 3 3 0 2788.22 64.19 -3 -3 0 2745.73 76.99 -5 -3 0 1281.87 65.79 -5 3 0 1121.99 53.79 -5 3 0 1257.67 66.19 -5 -3 0 1089.69 47.20 5 3 0 1038.30 52.79 5 -3 0 1180.28 55.79 0 4 0 5255.37 88.49 0 4 0 5225.48 90.59 0 4 0 5177.78 104.29 0 -4 0 5326.87 108.09 0 -4 0 5263.07 98.49 0 4 0 5347.87 99.09 0 4 0 5198.78 104.39 -2 4 0 3413.16 73.99 -2 -4 0 3527.35 88.99 2 4 0 3525.75 61.49 2 4 0 3540.05 64.19 2 4 0 3471.05 72.49 -2 4 0 3540.65 71.29 -2 -4 0 3428.06 77.99 2 -4 0 3446.06 76.19 -2 4 0 3536.85 74.19 2 4 0 3484.45 76.99 -2 4 0 3511.85 79.99 -2 4 0 3519.15 89.69 -4 4 0 1554.94 64.89 -4 4 0 1655.23 57.89 -4 -4 0 1611.84 64.69 4 4 0 1635.84 56.09 -4 -4 0 1586.14 65.69 -4 -4 0 1673.63 50.49 -6 4 0 671.93 67.39 6 -4 0 658.23 53.69 -6 -4 0 711.03 43.20 -6 -4 0 679.93 63.99 6 4 0 702.53 52.99 -1 5 0 24.90 8.30 -1 5 0 -7.70 6.70 -1 5 0 5.70 8.70 1 5 0 8.40 8.00 -1 -5 0 2.60 11.60 1 5 0 2.30 4.80 1 5 0 10.30 6.40 1 5 0 1.90 5.20 -1 5 0 15.70 8.50 -1 5 0 20.20 11.90 1 5 0 -6.20 11.60 1 -5 0 19.60 9.10 -3 -5 0 10.70 8.50 -3 5 0 8.20 10.20 3 5 0 7.60 4.10 -3 5 0 -18.40 12.10 -3 5 0 7.30 10.60 3 5 0 -0.90 13.20 -3 -5 0 23.30 18.20 -3 -5 0 17.10 17.10 3 5 0 1.30 12.40 -3 -5 0 6.10 9.30 -3 5 0 -6.90 17.20 -5 5 0 40.00 22.50 5 5 0 -6.00 19.40 -5 -5 0 -5.50 15.40 -5 5 0 15.50 26.90 -5 -5 0 -38.60 23.20 -5 -5 0 4.00 24.60 5 -5 0 -12.30 20.00 0 6 0 79.79 17.10 0 6 0 91.99 8.50 0 6 0 83.89 6.20 0 -6 0 70.19 18.20 0 6 0 94.19 13.90 0 6 0 74.59 14.70 2 -6 0 56.19 13.30 2 6 0 58.49 7.00 2 6 0 69.29 9.30 -2 6 0 68.59 12.70 -2 6 0 104.99 16.30 2 6 0 63.59 15.70 -2 6 0 61.79 15.30 2 6 0 55.09 11.50 -2 6 0 63.59 11.90 -2 -6 0 59.19 20.90 -2 -6 0 77.19 8.90 -2 6 0 77.29 18.70 4 6 0 82.89 21.10 -4 6 0 65.59 24.40 -4 -6 0 68.39 15.80 -4 -6 0 39.80 25.10 -4 6 0 82.79 21.20 -6 6 0 89.49 36.90 6 6 0 49.40 29.50 6 -6 0 21.30 28.10 -1 7 0 6516.15 120.99 -1 7 0 6591.54 145.49 -1 7 0 6470.95 137.59 -1 7 0 6560.34 127.59 1 7 0 6599.84 132.29 1 -7 0 6570.44 129.09 1 7 0 6395.96 137.89 -1 7 0 6621.84 117.29 1 7 0 6506.35 110.59 1 7 0 6503.65 117.39 1 7 0 6390.46 120.39 -1 -7 0 6683.83 151.58 3 7 0 3924.61 88.89 3 7 0 3861.21 97.69 -3 7 0 3921.71 98.79 -3 7 0 3818.42 92.29 3 7 0 3789.52 72.59 -3 7 0 3920.11 89.79 -3 -7 0 3862.81 116.29 -3 -7 0 4052.39 84.49 -5 7 0 1802.72 67.39 -5 7 0 1700.43 77.19 5 7 0 1756.52 67.19 -5 -7 0 1599.54 85.59 0 -8 0 108.79 24.30 0 8 0 99.89 17.00 0 8 0 103.09 19.10 0 8 0 92.59 20.50 -2 -8 0 72.59 26.70 2 -8 0 51.99 15.10 2 8 0 81.09 14.10 -2 8 0 95.39 20.20 -2 8 0 90.89 14.40 -2 8 0 87.69 16.60 -2 8 0 85.79 16.50 -2 8 0 82.79 22.30 2 8 0 87.29 13.70 2 8 0 63.89 19.60 -4 8 0 115.49 29.40 4 8 0 62.99 19.70 -4 -8 0 61.19 32.00 -4 8 0 76.79 20.50 -1 9 0 74.59 17.30 -1 -9 0 55.39 25.30 -1 9 0 53.49 20.50 1 9 0 49.70 15.40 1 9 0 55.79 17.90 -1 9 0 61.69 20.00 1 9 0 70.19 21.00 3 9 0 74.39 22.60 -3 -9 0 61.09 31.50 -3 9 0 40.80 15.80 3 9 0 59.49 9.90 -3 9 0 33.00 17.80 -5 9 0 12.10 19.20 -5 -9 0 34.60 37.30 0 -10 0 2144.49 78.99 0 10 0 1987.00 62.59 0 10 0 2082.79 72.29 0 10 0 2006.80 70.49 -2 10 0 1589.14 62.49 -2 10 0 1536.25 52.49 2 10 0 1670.33 66.39 2 10 0 1520.75 58.99 2 10 0 1572.44 52.49 -2 -10 0 1512.45 75.89 -4 -10 0 925.51 69.99 -1 -11 0 1535.15 74.59 -1 11 0 1448.36 53.59 1 11 0 1515.55 57.89 -1 11 0 1488.75 63.19 1 11 0 1515.35 59.89 -1 11 0 1460.35 67.39 1 11 0 1548.84 64.09 -3 -11 0 1005.00 70.69 3 11 0 1083.79 55.39 3 11 0 1025.70 36.20 3 11 0 923.91 51.69 -3 11 0 1052.59 56.19 0 12 0 -11.10 19.80 0 12 0 11.30 17.80 0 12 0 1.30 21.30 2 12 0 17.50 22.70 2 12 0 -14.30 19.30 -2 12 0 20.60 21.40 -2 -12 0 -28.20 28.20 2 12 0 -6.30 14.50 4 12 0 -8.10 22.10 -4 -12 0 -30.60 33.70 1 13 0 71.99 24.10 -1 13 0 15.70 23.60 -1 -13 0 28.50 35.00 -1 13 0 54.99 25.00 -1 13 0 20.70 21.90 1 13 0 66.39 26.40 1 13 0 28.50 22.90 -3 13 0 -12.10 24.90 3 13 0 63.39 28.80 3 13 0 52.39 26.00 -3 -13 0 17.50 34.50 0 14 0 1879.91 79.09 0 14 0 1878.51 72.69 2 14 0 1536.45 71.19 2 14 0 1684.23 75.99 -2 -14 0 1526.85 89.59 -2 14 0 1570.84 76.39 -1 15 0 49.10 27.50 -1 15 0 8.40 22.30 1 15 0 58.29 28.00 1 15 0 41.80 26.90 0 16 0 12.40 24.20 0 0 1 -13.70 6.90 0 0 -1 -21.20 9.00 0 0 -1 -15.00 6.90 0 0 -1 -15.90 5.10 0 0 1 -13.10 6.70 0 0 1 -15.90 4.90 0 0 1 -12.50 8.10 2 0 1 -0.30 7.80 2 0 1 -5.80 4.70 -2 0 -1 -7.60 11.50 -2 0 -1 -15.00 7.80 -2 0 1 -8.40 9.00 -2 0 -1 5.10 7.30 -2 0 1 -16.20 9.60 -2 0 -1 -4.70 7.20 -2 0 -1 -6.80 5.10 2 0 -1 -12.30 9.30 -4 0 -1 -6.00 19.70 -4 0 -1 0.50 14.60 -4 0 1 11.90 15.30 -4 0 1 -34.50 18.10 -4 0 -1 4.20 7.80 4 0 -1 -20.20 15.30 4 0 1 -7.10 8.40 -4 0 1 12.10 16.40 -6 0 1 -5.50 21.80 6 0 1 -17.10 25.20 -6 0 -1 -23.90 29.40 -6 0 -1 25.30 24.80 6 0 -1 3.50 27.00 1 -1 1 5050.29 98.89 1 -1 1 5345.77 93.59 -1 1 1 5336.57 92.49 1 1 -1 5284.17 100.89 -1 1 1 5214.28 94.39 1 1 -1 5270.27 98.79 -1 -1 -1 5342.07 96.39 1 -1 1 5296.37 100.99 -1 1 1 5136.29 98.39 -1 1 1 5396.66 100.59 1 1 -1 5238.68 88.39 -1 -1 -1 5271.77 94.19 1 -1 1 5056.79 87.29 -1 -1 -1 5357.06 95.59 -1 -1 -1 5212.98 99.39 1 1 1 5364.56 93.19 -1 -1 1 5179.68 96.09 -1 1 -1 5208.78 96.59 1 1 1 5392.16 90.29 1 -1 -1 5179.88 89.89 -1 1 -1 5347.67 102.09 1 1 1 5321.57 94.79 1 1 1 5264.57 99.59 -1 1 -1 5031.20 94.59 -1 -1 1 5392.96 93.39 -1 -1 1 5285.67 103.09 -1 1 -1 5308.47 100.29 1 -1 -1 5345.56 97.19 -3 1 1 2636.74 74.89 -3 -1 -1 2603.84 63.79 -3 -1 -1 2561.54 73.99 -3 1 1 2761.72 68.09 3 -1 1 2530.65 69.49 -3 1 1 2671.83 71.79 -3 -1 -1 2547.15 59.79 3 1 -1 2563.64 67.59 3 -1 1 2592.54 59.49 -3 1 -1 2642.04 60.69 -3 -1 1 2509.85 63.49 -3 -1 1 2652.53 74.49 -3 -1 1 2550.14 74.19 -3 1 -1 2654.83 65.39 3 -1 -1 2611.74 67.29 -3 1 -1 2681.13 76.09 3 1 1 2581.04 54.19 -5 1 1 1090.49 51.59 -5 1 1 1143.89 64.09 -5 -1 -1 984.10 59.59 5 1 -1 1075.69 54.99 -5 -1 -1 1091.09 49.70 5 -1 -1 1064.79 54.79 -5 -1 1 1059.39 49.00 -5 1 -1 1158.18 52.69 -5 1 -1 1105.79 62.99 -5 -1 1 1022.10 57.99 0 -2 1 1793.42 44.50 0 2 -1 1836.72 39.50 0 -2 1 1822.82 37.80 0 -2 -1 1816.02 39.00 0 2 1 1844.52 41.00 0 2 1 1897.01 41.20 0 -2 1 1853.11 38.50 0 -2 1 1818.72 41.90 0 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3 2063.19 70.09 0 -6 3 2020.10 54.39 0 6 3 1901.41 64.19 0 6 -3 2075.99 60.19 0 -6 -3 2019.70 59.89 2 6 -3 1611.34 63.89 2 -6 3 1612.74 53.69 2 -6 3 1631.34 57.49 -2 -6 -3 1538.35 55.39 -2 6 3 1621.84 59.29 2 6 -3 1643.34 65.39 -2 6 3 1525.85 62.59 2 6 3 1586.64 58.89 -2 -6 3 1604.04 70.59 2 6 3 1574.04 43.50 -2 6 -3 1579.94 57.29 -2 6 -3 1466.75 65.99 2 6 3 1577.74 56.69 -4 -6 -3 976.20 49.40 4 -6 3 1020.40 58.49 4 -6 3 930.11 48.50 -4 6 3 907.01 59.69 4 6 -3 903.51 57.49 -4 6 3 910.51 53.99 4 6 3 995.70 55.89 -4 6 -3 969.70 50.89 -4 -6 3 961.30 67.99 -4 6 -3 886.51 64.19 4 6 3 890.51 28.10 -4 6 -3 927.61 46.70 1 7 -3 -0.60 16.90 1 7 -3 -21.80 9.80 -1 -7 -3 2.10 13.50 -1 7 3 10.10 16.90 1 7 -3 -36.40 18.10 -1 7 3 -18.70 15.20 -1 7 3 27.00 19.00 -1 7 3 -2.50 10.60 -1 7 -3 -20.20 13.20 -1 7 -3 -13.20 19.40 1 7 3 -21.30 15.50 1 7 3 -32.90 14.60 1 7 3 -1.10 10.00 1 7 3 3.10 18.70 -1 -7 3 4.20 18.80 3 -7 3 9.10 16.10 3 -7 3 36.40 23.10 3 7 -3 29.90 26.00 -3 7 3 16.20 22.50 -3 7 3 10.60 20.60 -3 -7 -3 -9.50 15.90 3 7 -3 3.30 16.30 -3 7 -3 4.90 17.10 -3 7 -3 12.10 25.40 -3 7 -3 -4.90 16.60 3 7 3 27.40 24.40 3 7 3 3.60 8.40 -3 -7 3 52.89 30.50 3 7 3 -11.40 19.20 3 7 3 13.60 20.80 5 -7 3 14.00 40.50 0 8 -3 1297.47 56.89 0 -8 3 1322.07 59.19 0 8 3 1366.16 46.20 0 8 -3 1226.38 61.49 0 -8 -3 1311.37 51.89 0 8 3 1316.67 56.99 0 8 3 1153.78 58.69 0 8 -3 1328.37 51.29 0 8 3 1284.37 51.89 -2 -8 -3 1034.10 48.50 -2 8 3 972.90 48.00 2 8 -3 922.11 55.49 2 8 -3 1053.79 54.09 -2 8 3 1135.99 56.59 2 8 3 1028.10 58.59 -2 8 -3 983.30 48.80 2 8 3 1005.90 34.70 -2 -8 3 978.00 61.39 -2 8 -3 1032.40 57.19 2 8 3 1068.19 51.09 2 8 3 1044.70 47.70 -4 8 3 491.75 52.49 4 8 -3 583.84 54.89 -4 8 3 613.74 52.29 -4 -8 -3 688.63 45.40 4 8 3 600.14 19.40 -4 8 -3 748.53 68.99 4 8 3 529.45 56.79 -4 8 -3 611.14 47.50 4 8 3 785.72 85.79 -4 -8 3 565.74 64.59 -1 9 3 458.55 31.40 1 9 -3 492.15 35.60 -1 9 3 473.75 40.50 -1 -9 -3 460.45 36.60 -1 9 3 492.55 41.90 -1 9 3 461.95 34.70 1 9 -3 540.65 40.90 -1 9 -3 511.05 41.90 1 9 3 574.64 29.90 1 9 3 556.54 38.00 1 9 3 499.15 42.70 -1 -9 3 415.46 46.20 1 9 3 574.54 52.69 -1 9 -3 516.15 38.60 -3 -9 -3 422.26 41.30 3 9 -3 406.46 44.90 -3 9 3 396.16 39.00 -3 9 3 462.15 50.29 -3 -9 3 418.16 55.49 3 9 3 351.06 46.70 -3 9 -3 292.77 36.20 -3 9 -3 534.75 55.99 3 9 3 426.16 22.40 3 9 3 412.96 42.40 0 10 -3 969.20 52.09 0 10 3 939.71 54.59 0 10 -3 919.51 50.89 0 10 3 926.21 58.49 0 10 3 994.30 57.59 0 10 3 932.61 43.70 -2 10 3 708.43 50.99 2 10 -3 755.62 52.79 -2 10 3 819.92 44.90 -2 -10 -3 827.32 49.10 -2 10 -3 743.43 48.20 2 10 3 669.33 47.80 -2 -10 3 779.72 60.89 2 10 3 793.32 34.10 -2 10 -3 765.32 51.49 2 10 3 757.12 56.89 -4 10 3 319.97 46.10 4 10 -3 455.15 52.09 -4 10 -3 465.35 57.19 -1 11 3 680.73 50.89 1 11 -3 692.03 49.10 -1 11 3 671.73 52.59 1 11 -3 620.94 42.60 1 11 -3 550.34 49.50 -1 11 3 572.74 51.49 1 11 3 574.64 47.00 1 11 3 659.73 61.59 -1 11 -3 626.64 46.50 1 11 3 646.24 36.20 -1 -11 3 599.54 54.59 -1 11 -3 653.83 46.80 3 11 -3 351.76 48.90 -3 -11 -3 413.56 43.30 -3 11 3 388.26 49.00 -3 -11 3 380.26 62.89 -3 11 -3 344.67 49.00 3 11 3 467.05 55.49 -3 11 -3 331.47 55.49 3 11 3 403.96 23.50 3 11 3 494.65 52.19 0 12 3 260.57 41.00 0 12 -3 300.27 40.60 0 12 3 266.47 44.40 -2 12 3 306.37 44.30 -2 -12 3 301.17 50.89 -2 12 -3 225.78 40.20 2 12 3 243.98 45.00 2 12 3 243.98 25.00 2 12 3 202.28 39.00 -1 13 3 804.12 63.79 -1 13 3 718.03 57.09 1 13 3 710.43 55.49 -1 13 -3 617.64 53.39 1 13 3 746.13 62.29 -1 -13 3 709.23 71.99 0 14 -3 5.80 26.80 0 0 4 3688.03 98.59 0 0 4 3665.43 98.19 0 0 4 3729.13 88.39 0 0 -4 3650.13 86.89 0 0 -4 3676.33 103.29 2 0 4 2982.70 91.99 -2 0 -4 2919.31 82.19 2 0 -4 2927.21 94.29 2 0 4 2956.30 75.59 -2 0 4 2926.41 87.39 -2 0 -4 2974.90 95.89 -2 0 4 2846.42 96.49 4 0 4 1713.43 80.89 4 0 -4 1470.75 78.09 4 0 4 1665.33 57.79 -4 0 -4 1636.44 82.59 -4 0 -4 1797.12 69.99 -4 0 4 1657.23 86.69 -4 0 4 1762.92 71.99 1 -1 4 56.09 22.00 -1 1 4 85.89 26.60 -1 -1 -4 55.09 23.50 1 1 -4 59.69 26.50 -1 1 4 71.69 24.00 -1 -1 -4 49.50 16.30 1 -1 4 66.69 16.20 1 -1 -4 55.89 13.40 -1 1 -4 51.39 16.00 1 -1 -4 20.00 20.70 1 1 4 43.00 21.70 -1 -1 4 59.59 22.10 -1 -1 4 59.99 23.30 1 1 4 29.60 16.50 -1 1 -4 59.09 26.00 1 1 4 61.09 15.10 -3 -1 -4 23.10 18.50 -3 -1 -4 62.79 26.90 -3 1 4 66.29 26.80 -3 1 4 118.09 32.10 3 -1 4 63.09 17.70 3 -1 4 92.29 30.60 3 1 -4 56.69 32.30 -3 -1 4 63.99 30.20 -3 1 -4 149.88 36.00 -3 -1 4 2.40 22.70 3 -1 -4 50.59 33.40 -3 1 -4 59.79 20.30 3 1 4 46.90 27.90 3 1 4 47.90 15.40 0 -2 4 54.19 14.60 0 -2 -4 20.80 13.50 0 2 -4 13.10 17.40 0 2 -4 28.60 13.00 0 -2 4 49.60 18.00 0 2 4 27.20 13.60 0 2 4 20.50 17.70 0 -2 -4 63.09 22.80 0 2 4 44.50 22.10 0 -2 4 44.10 20.50 -2 -2 -4 39.70 22.80 2 2 -4 17.30 25.80 2 -2 4 33.30 14.50 2 -2 4 0.00 22.40 -2 2 4 4.00 22.80 -2 2 4 23.50 22.10 -2 -2 -4 -9.80 14.40 2 2 -4 6.90 17.00 -2 -2 4 35.40 23.10 2 2 4 4.40 12.00 -2 2 -4 11.90 24.50 -2 2 -4 22.20 16.70 2 2 4 11.40 23.40 2 -2 -4 23.80 23.40 -2 -2 4 40.00 24.20 -4 -2 -4 9.50 18.60 4 2 -4 -3.00 30.60 -4 2 4 7.80 26.60 4 -2 4 -13.60 16.10 4 -2 4 13.70 30.50 -4 -2 -4 -28.60 24.70 -4 2 4 15.20 29.60 4 2 4 -8.60 13.10 -4 -2 4 28.90 31.80 4 -2 -4 12.80 30.60 4 2 4 26.90 30.20 -4 -2 4 30.70 27.10 -4 2 -4 -0.10 18.90 -4 2 -4 43.40 34.00 1 3 -4 1489.25 65.99 -1 3 4 1489.65 51.49 -1 3 4 1494.95 60.69 1 -3 4 1488.65 59.79 -1 3 4 1534.95 63.39 -1 -3 -4 1392.66 58.89 1 -3 4 1552.64 51.99 -1 -3 -4 1579.84 53.89 1 3 4 1472.45 49.00 -1 3 -4 1440.86 52.39 1 -3 -4 1547.35 59.49 1 3 4 1440.86 53.79 -1 -3 4 1572.94 58.19 -1 3 -4 1441.96 66.89 -1 -3 4 1467.45 62.99 1 -3 -4 1454.75 47.60 1 3 4 1539.25 62.09 -3 3 4 1004.20 62.29 -3 -3 -4 1118.69 58.19 3 -3 4 885.51 57.19 3 3 -4 1001.90 62.19 -3 3 4 993.60 56.69 -3 -3 -4 1087.09 50.69 3 -3 4 1044.50 46.50 -3 3 -4 1106.09 66.49 -3 3 -4 953.00 50.19 3 3 4 1071.39 59.49 3 -3 -4 1016.80 57.39 -3 -3 4 979.00 63.99 -3 -3 4 962.90 48.90 3 3 4 1010.40 40.00 0 4 4 1455.25 58.69 0 -4 4 1392.36 53.49 0 4 -4 1440.36 49.70 0 4 -4 1396.66 64.89 0 4 4 1451.25 59.59 0 -4 4 1397.06 57.39 0 -4 -4 1401.26 54.89 0 -4 -4 1392.46 49.60 0 4 4 1446.16 49.20 -2 4 4 1029.80 58.49 -2 -4 -4 1183.08 50.59 2 -4 4 1136.89 46.60 2 4 -4 1290.57 64.99 2 -4 4 1188.18 56.29 -2 4 4 1194.28 56.49 2 4 -4 1157.68 60.99 -2 -4 -4 1027.00 52.99 2 4 4 1163.38 42.20 -2 -4 4 1197.78 63.39 -2 4 -4 1167.58 65.09 -2 4 -4 1146.99 50.39 2 4 4 1246.68 58.29 2 -4 -4 1142.29 52.19 -2 -4 4 1169.48 48.40 4 -4 4 638.34 57.89 -4 4 4 776.72 61.09 4 -4 4 659.63 44.70 -4 -4 -4 665.93 53.99 4 4 -4 668.33 64.19 -4 -4 -4 693.33 46.10 -4 4 4 631.84 54.59 -4 4 -4 770.32 49.60 4 4 4 595.64 55.29 -4 -4 4 554.34 63.49 -4 4 -4 865.61 65.19 4 4 4 690.83 33.70 1 -5 4 -1.00 16.50 -1 5 4 -9.50 12.50 -1 5 4 -0.10 16.90 -1 5 4 8.00 22.10 -1 -5 -4 11.00 14.90 1 5 -4 50.69 28.00 -1 5 4 16.90 21.20 -1 -5 4 19.00 19.90 1 5 4 15.90 12.80 1 5 4 -7.90 20.20 -1 -5 4 7.40 16.80 1 5 4 8.60 17.50 -1 5 -4 20.90 25.30 -1 5 -4 7.60 16.30 1 -5 -4 -4.80 12.60 -3 5 4 22.00 26.80 3 -5 4 45.10 29.00 -3 5 4 -15.70 24.00 3 5 -4 -7.50 29.10 3 -5 4 -18.90 14.50 -3 -5 -4 18.30 18.70 3 5 4 -1.60 11.40 -3 -5 4 2.20 25.90 -3 5 -4 -8.20 17.10 3 5 4 9.90 25.50 -3 5 -4 57.59 31.70 0 6 -4 27.80 16.60 0 6 4 45.00 22.50 0 6 4 7.80 22.90 0 6 4 19.40 13.50 0 6 -4 0.30 24.30 0 -6 -4 43.60 17.00 0 6 4 63.59 24.20 2 -6 4 3.90 19.80 -2 6 4 40.90 23.80 2 6 -4 76.49 31.30 -2 6 4 36.10 24.30 -2 -6 -4 46.50 19.90 2 6 -4 37.10 21.90 -2 6 -4 81.39 34.00 2 6 4 47.70 22.40 -2 -6 4 37.40 26.00 -2 6 -4 31.60 20.00 2 6 4 54.99 14.90 2 6 4 16.70 22.80 4 6 -4 19.70 38.80 -4 6 4 4.10 32.20 4 -6 4 43.10 21.50 4 -6 4 19.70 28.10 4 6 4 68.89 32.70 -4 -6 4 61.19 37.10 4 6 4 42.80 13.50 -4 6 -4 66.79 37.30 -1 -7 -4 2241.28 73.89 1 7 -4 2161.08 84.29 -1 7 4 2124.09 78.79 -1 7 4 2210.88 82.39 -1 7 4 2325.77 70.59 -1 7 4 2230.08 78.39 1 7 4 2296.77 87.89 -1 -7 4 2222.28 85.69 1 7 4 2337.27 78.49 1 -7 -4 2205.98 69.49 1 7 4 2335.77 65.39 -1 7 -4 2267.47 73.19 1 7 4 2121.39 76.79 -1 7 -4 2246.48 87.69 -3 7 4 1563.04 69.29 -3 -7 -4 1527.25 65.79 -3 7 4 1562.74 78.79 3 7 -4 1446.26 75.89 3 7 4 1556.54 69.99 -3 7 -4 1543.95 65.99 -3 7 -4 1579.44 81.59 3 7 4 1599.04 81.79 -3 -7 4 1409.66 80.89 3 7 4 1538.25 48.30 0 8 4 110.19 29.30 0 8 -4 59.39 19.60 0 8 4 49.20 17.60 0 8 4 60.99 26.00 0 8 4 46.20 26.50 0 8 -4 59.09 29.60 0 -8 -4 59.79 21.50 2 8 -4 81.79 32.90 -2 8 4 39.20 26.20 -2 8 4 50.19 28.10 -2 -8 -4 42.90 21.60 -2 8 -4 70.39 25.20 -2 8 -4 52.59 32.40 2 8 4 84.89 33.30 2 8 4 24.50 24.10 2 8 4 24.40 14.40 2 8 4 50.69 25.00 -2 -8 4 93.39 32.30 -1 9 4 36.00 19.20 -1 9 4 -4.70 21.60 -1 9 4 3.00 24.00 1 9 -4 53.69 30.60 -1 -9 -4 11.90 19.80 -1 9 4 6.00 27.80 1 9 4 13.90 28.20 1 9 4 -8.90 13.50 -1 9 -4 1.70 26.20 -1 9 -4 -0.20 19.00 -1 -9 4 41.00 28.00 1 9 4 -2.40 26.20 1 9 4 3.70 21.70 -3 9 4 -24.80 23.70 -3 9 4 51.79 29.60 3 9 -4 18.40 32.10 3 9 4 6.50 13.30 -3 9 -4 3.70 31.10 -3 -9 4 70.79 36.70 0 10 4 797.72 45.00 0 10 4 793.62 55.39 0 10 4 861.61 60.19 0 10 -4 789.02 57.09 0 10 4 798.22 48.60 0 10 -4 846.62 49.20 -2 10 4 662.03 48.10 -2 10 4 679.93 58.79 -2 -10 -4 628.14 48.90 2 10 -4 781.72 57.39 2 10 4 596.24 35.50 -2 10 -4 712.23 57.89 2 10 4 654.73 51.29 2 10 4 783.12 73.09 -2 -10 4 780.82 67.39 -2 10 -4 696.43 49.80 1 11 -4 620.94 57.59 -1 11 4 711.13 59.99 -1 11 4 640.44 43.30 -1 11 4 638.24 54.49 1 11 4 614.84 52.69 1 11 4 624.64 39.80 -1 11 -4 648.64 49.20 1 11 4 614.94 62.29 -1 11 -4 729.63 56.29 0 12 4 -3.60 37.00 0 12 4 0.10 18.30 0 12 -4 -29.90 20.70 0 0 -5 16.90 15.40 0 0 -5 -16.70 23.70 0 0 5 41.20 25.90 0 0 5 -13.70 20.30 2 0 5 -4.10 15.20 -2 0 5 33.50 30.00 2 0 -5 -38.60 24.50 -2 0 -5 -10.80 16.50 -2 0 -5 -0.10 25.40 -2 0 5 8.70 26.30 2 0 5 -9.10 29.90 -1 -1 -5 996.30 63.59 -1 1 5 1034.40 59.19 -1 1 5 924.81 59.99 -1 -1 -5 922.81 46.40 1 -1 5 908.11 45.10 1 -1 5 904.51 56.99 1 1 -5 926.11 62.39 1 1 5 913.51 44.10 -1 -1 5 970.30 57.19 -1 1 -5 901.11 61.69 -1 -1 5 965.00 55.79 -1 1 -5 940.71 46.40 1 1 5 948.11 58.49 1 -1 -5 1019.70 60.29 3 1 -5 669.43 65.89 -3 1 5 711.13 60.19 3 -1 5 422.76 52.49 -3 -1 -5 659.73 46.20 -3 1 5 470.65 56.29 -3 -1 -5 603.14 61.19 3 -1 5 634.94 41.30 -3 -1 5 642.24 54.19 3 1 5 557.54 37.90 3 1 5 574.14 59.29 -3 1 -5 749.73 68.99 -3 -1 5 691.53 60.19 -3 1 -5 719.23 47.00 3 -1 -5 564.84 58.29 0 2 -5 428.36 52.29 0 2 5 294.77 29.80 0 -2 -5 348.47 29.80 0 -2 5 348.07 40.20 0 2 5 411.96 44.00 0 2 -5 368.66 33.00 0 -2 -5 390.46 45.90 0 2 5 367.86 43.20 -2 2 5 287.17 41.90 2 2 -5 323.27 48.20 2 -2 5 284.67 31.20 -2 -2 -5 402.86 47.60 2 -2 5 273.87 40.50 -2 2 5 316.97 46.80 -2 -2 -5 326.37 36.60 2 2 5 315.57 31.10 -2 2 -5 434.36 55.19 2 -2 -5 282.97 41.50 -2 -2 5 239.98 42.50 2 2 5 342.47 44.00 -2 -2 5 324.87 41.30 -2 2 -5 255.57 32.70 -1 3 5 763.12 56.99 -1 -3 -5 779.52 53.99 1 3 -5 724.33 59.69 -1 3 5 813.62 55.29 -1 -3 -5 753.02 43.00 1 -3 5 819.82 52.69 1 3 5 737.83 41.40 1 -3 -5 780.42 50.69 -1 -3 5 712.63 48.30 -1 3 -5 772.02 43.40 1 3 5 747.53 54.19 -1 3 -5 825.12 61.99 -1 -3 5 822.92 53.69 3 3 -5 526.25 62.89 3 -3 5 469.25 52.69 -3 3 5 588.54 63.69 3 -3 5 567.94 39.10 -3 -3 5 724.53 73.59 3 3 5 517.35 36.10 -3 3 -5 522.05 62.89 0 4 5 827.62 53.69 0 4 -5 675.93 38.90 0 4 5 705.93 39.60 0 -4 -5 651.53 39.00 0 4 -5 788.72 69.79 0 -4 5 676.83 45.50 0 4 5 696.63 51.49 -2 -4 -5 576.94 42.00 2 4 -5 536.85 59.99 -2 4 5 668.53 56.39 2 -4 5 729.33 55.59 -2 4 5 573.24 58.59 -2 4 -5 503.45 40.40 2 4 5 546.75 35.50 -2 -4 5 535.25 57.29 -2 4 -5 543.15 61.89 2 4 5 581.84 54.79 -1 5 5 327.57 42.40 1 5 -5 358.06 50.59 -1 -5 -5 325.67 35.90 1 -5 5 213.28 41.50 -1 5 5 278.47 42.10 -1 5 -5 266.47 34.60 -1 5 -5 345.57 50.99 -1 -5 5 255.47 40.20 1 5 5 314.87 52.29 1 5 5 271.37 29.40 1 5 5 305.07 42.50 3 -5 5 142.69 32.40 3 -5 5 175.58 36.50 -3 -5 5 301.47 86.99 0 6 5 862.61 44.00 0 -6 -5 851.21 47.90 0 6 -5 910.71 67.29 0 6 5 836.82 54.69 0 6 5 737.73 53.99 0 6 5 840.42 59.79 2 6 -5 636.94 65.19 -2 6 5 588.34 61.89 -2 -6 -5 665.83 49.70 -2 6 5 698.53 53.79 -2 -6 5 685.63 57.99 -2 6 -5 737.13 48.10 2 6 5 678.43 58.89 -2 6 -5 778.62 75.69 2 6 5 716.43 39.30 1 7 -5 40.70 33.50 -1 7 5 0.40 27.10 -1 7 5 24.90 27.50 -1 -7 -5 16.40 20.00 1 7 5 14.50 24.20 -1 7 -5 -8.50 17.20 1 7 5 -23.10 14.20 1 7 5 36.60 29.30 -1 7 -5 74.69 35.30 1 7 5 37.90 26.30 0 8 5 656.93 63.39 0 8 5 509.15 52.79 0 8 -5 540.85 59.39 0 8 5 405.46 46.40 0 -8 -5 566.94 45.90 0 8 5 488.65 39.10 -2 -8 5 502.45 62.49 1 9 5 227.58 39.80 0 0 -6 1278.77 77.39 -1 -1 -6 84.89 38.70 1 1 -6 91.59 46.10 -1 1 6 66.69 32.50 1 -1 -6 51.09 35.70 -1 1 -6 36.60 22.90 -1 1 -6 44.80 37.00 0 2 -6 32.40 39.00 1 3 6 501.25 39.50 _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' ; _shelx_hkl_checksum 62237 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.000000 0.35806(3) 0.250000 0.01023(11) Uani 1 4 d S T P . . Ga2 Ga 0.000000 0.07009(6) 0.250000 0.01126(14) Uani 1 4 d S T P . . 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 0.00954(14) 0.01052(16) 0.01065(14) 0.000 0.000 0.000 Ga2 0.0127(3) 0.0121(3) 0.0090(3) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ga Ga 0.2307 1.6083 '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' 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 Ga2 Nd1 Ga2 150.26(3) 13_556 13_455 ? Ga2 Nd1 Ga2 89.45(2) 13_556 13_456 ? Ga2 Nd1 Ga2 82.99(2) 13_455 13_456 ? Ga2 Nd1 Ga2 82.99(2) 13_556 13 ? Ga2 Nd1 Ga2 89.45(2) 13_455 13 ? Ga2 Nd1 Ga2 150.26(3) 13_456 13 ? Ga2 Nd1 Ga2 104.868(14) 13_556 . ? Ga2 Nd1 Ga2 104.868(13) 13_455 . ? Ga2 Nd1 Ga2 104.868(13) 13_456 . ? Ga2 Nd1 Ga2 104.868(14) 13 . ? Ga2 Nd1 Ga2 48.161(15) 13_556 5 ? Ga2 Nd1 Ga2 106.928(18) 13_455 5 ? Ga2 Nd1 Ga2 106.928(17) 13_456 5 ? Ga2 Nd1 Ga2 48.161(15) 13 5 ? Ga2 Nd1 Ga2 137.092(14) . 5 ? Ga2 Nd1 Ga2 106.928(17) 13_556 5_455 ? Ga2 Nd1 Ga2 48.161(15) 13_455 5_455 ? Ga2 Nd1 Ga2 48.161(15) 13_456 5_455 ? Ga2 Nd1 Ga2 106.928(17) 13 5_455 ? Ga2 Nd1 Ga2 137.092(14) . 5_455 ? Ga2 Nd1 Ga2 85.82(3) 5 5_455 ? Ga2 Nd1 Nd1 54.742(13) 13_556 9_566 ? Ga2 Nd1 Nd1 98.493(19) 13_455 9_566 ? Ga2 Nd1 Nd1 54.742(13) 13_456 9_566 ? Ga2 Nd1 Nd1 98.493(19) 13 9_566 ? Ga2 Nd1 Nd1 146.831(12) . 9_566 ? Ga2 Nd1 Nd1 52.185(14) 5 9_566 ? Ga2 Nd1 Nd1 52.185(14) 5_455 9_566 ? Ga2 Nd1 Nd1 98.493(19) 13_556 9_565 ? Ga2 Nd1 Nd1 54.742(13) 13_455 9_565 ? Ga2 Nd1 Nd1 98.493(19) 13_456 9_565 ? Ga2 Nd1 Nd1 54.742(13) 13 9_565 ? Ga2 Nd1 Nd1 146.831(12) . 9_565 ? Ga2 Nd1 Nd1 52.185(14) 5 9_565 ? Ga2 Nd1 Nd1 52.185(14) 5_455 9_565 ? Nd1 Nd1 Nd1 66.34(2) 9_566 9_565 ? Ga2 Nd1 Nd1 156.265(18) 13_556 13_455 ? Ga2 Nd1 Nd1 53.471(18) 13_455 13_455 ? Ga2 Nd1 Nd1 96.581(19) 13_456 13_455 ? Ga2 Nd1 Nd1 101.864(18) 13 13_455 ? Ga2 Nd1 Nd1 51.397(13) . 13_455 ? Ga2 Nd1 Nd1 147.605(9) 5 13_455 ? Ga2 Nd1 Nd1 93.99(2) 5_455 13_455 ? Nd1 Nd1 Nd1 144.622(11) 9_566 13_455 ? Nd1 Nd1 Nd1 103.249(18) 9_565 13_455 ? Ga2 Nd1 Nd1 96.581(19) 13_556 13 ? Ga2 Nd1 Nd1 101.864(18) 13_455 13 ? Ga2 Nd1 Nd1 156.265(19) 13_456 13 ? Ga2 Nd1 Nd1 53.471(18) 13 13 ? Ga2 Nd1 Nd1 51.397(13) . 13 ? Ga2 Nd1 Nd1 93.99(2) 5 13 ? Ga2 Nd1 Nd1 147.605(9) 5_455 13 ? Nd1 Nd1 Nd1 144.622(11) 9_566 13 ? Nd1 Nd1 Nd1 103.249(18) 9_565 13 ? Nd1 Nd1 Nd1 69.36(2) 13_455 13 ? Ga2 Nd1 Nd1 101.864(18) 13_556 13_456 ? Ga2 Nd1 Nd1 96.581(19) 13_455 13_456 ? Ga2 Nd1 Nd1 53.471(18) 13_456 13_456 ? Ga2 Nd1 Nd1 156.265(18) 13 13_456 ? Ga2 Nd1 Nd1 51.397(13) . 13_456 ? Ga2 Nd1 Nd1 147.605(9) 5 13_456 ? Ga2 Nd1 Nd1 93.99(2) 5_455 13_456 ? Nd1 Nd1 Nd1 103.249(18) 9_566 13_456 ? Nd1 Nd1 Nd1 144.622(11) 9_565 13_456 ? Nd1 Nd1 Nd1 64.782(19) 13_455 13_456 ? Nd1 Nd1 Nd1 102.79(3) 13 13_456 ? Ga2 Ga2 Ga2 105.86(5) 9 9_556 ? Ga2 Ga2 Nd1 133.103(17) 9 13_556 ? Ga2 Ga2 Nd1 68.038(16) 9_556 13_556 ? Ga2 Ga2 Nd1 68.038(16) 9 13_455 ? Ga2 Ga2 Nd1 133.103(16) 9_556 13_455 ? Nd1 Ga2 Nd1 150.27(3) 13_556 13_455 ? Ga2 Ga2 Nd1 133.103(16) 9 13_456 ? Ga2 Ga2 Nd1 68.038(16) 9_556 13_456 ? Nd1 Ga2 Nd1 89.45(2) 13_556 13_456 ? Nd1 Ga2 Nd1 82.99(2) 13_455 13_456 ? Ga2 Ga2 Nd1 68.038(16) 9 13 ? Ga2 Ga2 Nd1 133.103(17) 9_556 13 ? Nd1 Ga2 Nd1 82.99(2) 13_556 13 ? Nd1 Ga2 Nd1 89.45(2) 13_455 13 ? Nd1 Ga2 Nd1 150.27(3) 13_456 13 ? Ga2 Ga2 Nd1 127.07(2) 9 . ? Ga2 Ga2 Nd1 127.07(2) 9_556 . ? Nd1 Ga2 Nd1 75.133(14) 13_556 . ? Nd1 Ga2 Nd1 75.133(13) 13_455 . ? Nd1 Ga2 Nd1 75.133(13) 13_456 . ? Nd1 Ga2 Nd1 75.133(13) 13 . ? Ga2 Ga2 Nd1 63.80(2) 9 5_445 ? Ga2 Ga2 Nd1 63.80(2) 9_556 5_445 ? Nd1 Ga2 Nd1 131.839(15) 13_556 5_445 ? Nd1 Ga2 Nd1 73.072(18) 13_455 5_445 ? Nd1 Ga2 Nd1 73.072(17) 13_456 5_445 ? Nd1 Ga2 Nd1 131.839(15) 13 5_445 ? Nd1 Ga2 Nd1 137.093(14) . 5_445 ? Ga2 Ga2 Nd1 63.80(2) 9 5_545 ? Ga2 Ga2 Nd1 63.80(2) 9_556 5_545 ? Nd1 Ga2 Nd1 73.072(17) 13_556 5_545 ? Nd1 Ga2 Nd1 131.839(15) 13_455 5_545 ? Nd1 Ga2 Nd1 131.839(15) 13_456 5_545 ? Nd1 Ga2 Nd1 73.072(18) 13 5_545 ? Nd1 Ga2 Nd1 137.093(14) . 5_545 ? Nd1 Ga2 Nd1 85.81(3) 5_445 5_545 ? 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 Ga2 3.1497(6) 13_556 ? Nd1 Ga2 3.1497(6) 13_455 ? Nd1 Ga2 3.1497(6) 13_456 ? Nd1 Ga2 3.1497(6) 13 ? Nd1 Ga2 3.2386(12) . ? Nd1 Ga2 3.2556(8) 5 ? Nd1 Ga2 3.2556(8) 5_455 ? Nd1 Nd1 3.8142(10) 9_566 ? Nd1 Nd1 3.8142(10) 9_565 ? Nd1 Nd1 3.8954(8) 13_455 ? Nd1 Nd1 3.8954(8) 13 ? Nd1 Nd1 3.8954(8) 13_456 ? Ga2 Ga2 2.6153(9) 9 ? Ga2 Ga2 2.6153(9) 9_556 ? _cod_database_fobs_code 2300736