#------------------------------------------------------------------------------ #$Date: 2017-06-28 06:25:21 +0300 (Wed, 28 Jun 2017) $ #$Revision: 198195 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/34/7043490.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_7043490 loop_ _publ_author_name 'Sun, Wei' 'Huang, Ya-Xi' 'Pan, Yuanming' 'Mi, Jin-Xiao' _publ_section_title ; Strong spin frustration and negative magnetization in LnCu3(OH)6Cl3 (Ln = Nd and Sm) with triangular lattices: The effects of lanthanides ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT01798G _journal_year 2017 _chemical_formula_sum 'Cl3 Cu3 H6 Nd O6' _chemical_formula_weight 543.26 _chemical_name_systematic ; ? ; _space_group_crystal_system trigonal _space_group_IT_number 164 _space_group_name_Hall '-P 3 2"' _space_group_name_H-M_alt 'P -3 m 1' _symmetry_space_group_name_Hall '-P 3 2"' _symmetry_space_group_name_H-M 'P -3 m 1' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 1 _cell_length_a 6.8645(7) _cell_length_b 6.8645(7) _cell_length_c 5.6391(12) _cell_measurement_reflns_used 2991 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 28.596 _cell_measurement_theta_min 3.427 _cell_volume 230.12(6) _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction 'SAINT (Bruker, 2001)' _computing_molecular_graphics 'DIAMOND (Brandenburg, 2011) and ATOMS (Dowty, 2004)' _computing_publication_material 'SHELXL-2013 (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2015)' _computing_structure_solution 'SHELXS-2013 (Sheldrick, 2015)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker Diffraction CCD area-detector' _diffrn_measurement_method '1265 images,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 54.74 degree' _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 0.0245 _diffrn_reflns_av_unetI/netI 0.0104 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min -7 _diffrn_reflns_number 2991 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.596 _diffrn_reflns_theta_min 3.427 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 13.242 _exptl_absorpt_correction_T_max 0.923 _exptl_absorpt_correction_T_min 0.734 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SMART (Bruker, 2001)' _exptl_crystal_colour blue _exptl_crystal_density_diffrn 3.920 _exptl_crystal_description prism _exptl_crystal_F_000 252 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.080 _refine_diff_density_max 0.439 _refine_diff_density_min -0.496 _refine_diff_density_rms 0.130 _refine_ls_extinction_coef 0.0239(19) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 22 _refine_ls_number_reflns 248 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0109 _refine_ls_R_factor_gt 0.0109 _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^)+(0.0262P)^2^+0.2769P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0370 _refine_ls_wR_factor_ref 0.0371 _reflns_Friedel_coverage 0.000 _reflns_number_gt 247 _reflns_number_total 248 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt01798g3.cif _cod_data_source_block ndcu3 _cod_original_cell_volume 230.12(7) _cod_database_code 7043490 _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_estimated_absorpt_t_min 0.199 _shelx_estimated_absorpt_t_max 0.417 _shelxl_version_number 2013-2 _shelx_res_file ; TITL NdCu3O6H6Cl3 in P-3m1 CELL 0.71073 6.8645 6.8645 5.6391 90.000 90.000 120.000 ZERR 1.00 0.0007 0.0007 0.0012 0.000 0.000 0.000 LATT 1 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM Y, X, -Z SYMM X-Y, -Y, -Z SYMM -X, -X+Y, -Z SFAC O H CL CU ND UNIT 6 6 3 3 1 TEMP -100.000 SIZE 0.08 0.18 0.18 HTAB EQIV $3 x, y, z-1 HTAB O1 Cl1_$3 HTAB O1 Cl2 L.S. 10 BOND $H ACTA FMAP 2 PLAN 20 WGHT 0.026200 0.276900 EXTI 0.023938 FVAR 0.23319 MOLE 1 ND1 5 0.000000 0.000000 0.500000 10.08333 0.00306 0.00306 = 0.00668 0.00000 0.00000 0.00153 CU1 4 0.500000 0.500000 0.500000 10.25000 0.00295 0.00295 = 0.00671 0.00100 -0.00100 0.00059 CL1 3 0.333333 0.666667 0.864995 10.16667 0.01606 0.01606 = 0.00489 0.00000 0.00000 0.00803 CL2 3 0.000000 0.000000 0.000000 10.08333 0.01309 0.01309 = 0.00369 0.00000 0.00000 0.00655 O1 1 0.195004 0.390009 0.368533 10.50000 0.00508 0.00460 = 0.00346 0.00041 0.00021 0.00230 DFIX 0.82 0.02 O1 H1 H1 2 0.201476 0.402951 0.230531 10.50000 0.02301 HKLF 4 REM NdCu3O6H6Cl3 in P-3m1 REM R1 = 0.0109 for 247 Fo > 4sig(Fo) and 0.0109 for all 248 data REM 22 parameters refined using 1 restraints END WGHT 0.0083 0.2757 REM Instructions for potential hydrogen bonds HTAB O1 Cl1_$3 HTAB O1 Cl2 REM Highest difference peak 0.439, deepest hole -0.496, 1-sigma level 0.130 Q1 1 0.4262 0.7131 0.8736 10.50000 0.05 0.38 Q2 1 0.0000 0.0000 0.3622 10.16667 0.05 0.27 Q3 1 0.0891 0.1782 0.2539 10.50000 0.05 0.27 Q4 1 0.3374 0.4983 0.0373 11.00000 0.05 0.25 Q5 1 0.3951 0.7903 0.7406 10.50000 0.05 0.25 Q6 1 0.0922 0.4187 0.1091 11.00000 0.05 0.24 Q7 1 0.3535 0.4484 0.2972 11.00000 0.05 0.22 Q8 1 -0.0542 0.0542 0.0571 10.50000 0.05 0.21 Q9 1 0.0937 0.1874 0.0892 10.50000 0.05 0.21 Q10 1 -0.1386 -0.2772 0.1233 10.50000 0.05 0.21 Q11 1 -0.0841 -0.1681 0.2862 10.50000 0.05 0.20 Q12 1 0.5000 1.0000 1.0000 10.25000 0.05 0.20 Q13 1 0.1438 0.4235 0.4311 11.00000 0.05 0.19 Q14 1 0.5323 0.4677 0.2554 10.50000 0.05 0.18 Q15 1 0.2454 0.0000 0.0000 10.50000 0.05 0.13 Q16 1 0.1559 0.5779 0.1235 10.50000 0.05 0.13 Q17 1 0.0289 0.2429 0.1556 11.00000 0.05 0.12 Q18 1 0.5349 0.7674 0.7673 10.50000 0.05 0.11 Q19 1 0.3944 0.3574 0.2394 11.00000 0.05 0.10 Q20 1 0.3333 0.6667 0.2837 10.16667 0.05 0.08 ; _shelx_res_checksum 12295 _shelx_hkl_file ; 1 0 0 28.81 0.86 1 0 0 27.21 0.85 0 -1 0 30.08 0.87 -1 1 0 31.77 0.86 0 -1 0 35.43 0.87 0 1 0 27.97 0.87 0 1 0 35.84 0.87 1 -1 0 36.97 0.92 1 -1 0 35.08 0.92 1 -1 0 34.47 0.87 -1 0 0 34.95 0.91 -1 0 0 37.14 0.87 -1 0 0 36.83 0.90 -1 0 0 29.13 0.86 -1 0 0 36.08 0.87 1 1 0 175.86 4.60 1 1 0 166.54 4.50 1 -2 0 163.88 4.30 1 -2 0 171.75 4.96 -2 1 0 163.03 4.27 -2 1 0 172.25 4.26 2 -1 0 167.20 4.32 -1 -1 0 162.80 4.47 -1 -1 0 172.94 4.53 -1 2 0 164.41 4.32 -1 2 0 178.76 4.38 0 -2 0 541.39 13.44 2 0 0 536.09 13.37 -2 0 0 558.34 13.48 0 2 0 568.01 13.55 -2 0 0 561.84 13.54 2 -2 0 448.97 13.61 -2 0 0 548.19 13.56 2 -2 0 523.57 13.98 0 2 0 498.21 13.45 -2 0 0 507.21 13.39 -2 0 0 520.15 13.36 1 2 0 89.63 2.36 2 -3 0 92.29 2.45 2 -3 0 91.81 2.47 2 -3 0 91.42 2.30 1 2 0 89.54 2.36 -3 1 0 88.48 2.31 -3 1 0 92.15 2.30 -1 -2 0 90.53 2.35 -2 3 0 85.42 2.26 -2 3 0 94.92 2.29 -1 -2 0 92.49 2.37 2 1 0 92.59 2.36 2 1 0 90.70 2.36 2 1 0 90.72 2.37 1 -3 0 91.42 2.47 1 -3 0 93.57 2.49 1 -3 0 91.20 2.31 3 -2 0 92.21 2.48 -1 3 0 92.64 2.35 3 -2 0 92.17 2.50 -1 3 0 92.55 2.34 -2 -1 0 88.50 2.38 3 0 0 84.01 2.27 0 -3 0 81.73 2.16 0 3 0 83.54 2.17 -3 0 0 83.63 2.16 3 -3 0 83.07 2.31 0 3 0 82.34 2.17 -3 0 0 79.32 2.14 -3 0 0 85.75 2.17 3 -3 0 80.67 2.29 -3 0 0 83.16 2.17 1 3 0 16.87 0.59 -4 1 0 18.00 0.52 3 -4 0 17.85 0.52 3 -4 0 17.25 0.69 1 3 0 16.83 0.59 -4 1 0 16.60 0.55 -4 1 0 17.27 0.54 -4 1 0 16.91 0.50 3 -4 0 17.15 0.71 -1 -3 0 17.57 0.59 2 -4 0 929.01 24.52 2 2 0 1000.00 24.16 2 2 0 930.48 23.86 -4 2 0 965.18 23.45 -4 2 0 976.99 23.56 2 -4 0 813.22 23.77 2 2 0 953.13 23.98 -2 -2 0 930.53 24.09 -2 4 0 962.11 23.65 -2 4 0 955.67 23.59 -2 -2 0 931.24 24.14 3 1 0 17.22 0.57 1 -4 0 17.24 0.52 1 -4 0 16.76 0.69 -3 -1 0 16.43 0.59 4 -3 0 17.99 0.70 -1 4 0 16.79 0.56 4 -3 0 16.92 0.70 -1 4 0 17.68 0.57 -3 -1 0 17.23 0.59 0 -4 0 420.40 10.34 4 -4 0 389.60 10.37 -4 0 0 414.65 10.64 -4 0 0 416.77 10.55 0 4 0 394.69 10.36 4 -4 0 418.00 10.43 0 4 0 416.64 10.88 -5 1 0 85.51 2.18 1 4 0 80.32 2.22 4 -5 0 79.33 2.41 -5 1 0 81.97 2.15 -5 1 0 78.76 2.17 1 4 0 80.88 2.22 -5 1 0 80.48 2.13 4 -5 0 83.19 2.40 -1 -4 0 81.41 2.21 3 -5 0 7.70 0.30 3 -5 0 8.02 0.47 -5 2 0 7.57 0.30 -5 2 0 7.73 0.29 3 -5 0 7.56 0.44 2 3 0 7.44 0.36 2 3 0 7.67 0.34 -3 5 0 7.49 0.27 -3 5 0 7.46 0.28 -2 -3 0 7.58 0.36 2 -5 0 7.79 0.44 2 -5 0 7.36 0.45 3 2 0 7.67 0.35 -5 3 0 7.73 0.24 -5 3 0 7.43 0.25 3 2 0 7.35 0.35 -2 5 0 7.50 0.31 -3 -2 0 7.11 0.35 5 -3 0 7.38 0.46 -3 -2 0 7.14 0.35 -2 5 0 6.58 0.30 4 1 0 82.57 2.16 1 -5 0 80.75 2.38 1 -5 0 80.28 2.13 -1 5 0 78.24 2.17 -4 -1 0 80.27 2.20 5 -4 0 78.84 2.36 5 -4 0 81.02 2.41 -4 -1 0 82.27 2.21 0 -5 0 63.18 2.00 0 -5 0 65.78 1.82 0 5 0 62.49 1.82 0 5 0 64.30 1.82 5 -5 0 65.00 2.05 -5 0 0 66.51 1.83 -5 0 0 64.93 1.80 5 -5 0 63.09 1.99 5 -6 0 19.34 0.88 5 -6 0 19.63 0.91 1 5 0 19.62 0.74 -6 1 0 19.39 0.70 -6 1 0 19.92 0.69 -5 6 0 19.76 0.53 -5 6 0 19.67 0.55 -6 2 0 285.04 7.47 2 4 0 290.95 7.33 4 -6 0 275.15 7.50 -6 2 0 290.92 7.47 4 -6 0 290.04 7.57 -6 2 0 275.22 7.39 -6 2 0 294.60 7.18 -4 6 0 304.12 7.33 -4 6 0 281.84 7.32 -2 -4 0 285.93 7.31 -6 3 0 103.67 2.68 3 3 0 103.88 2.82 3 -6 0 102.15 3.00 3 -6 0 106.37 3.06 -3 -3 0 104.60 2.84 -3 6 0 103.01 2.71 4 2 0 286.46 7.28 2 -6 0 269.91 7.49 2 -6 0 279.56 7.54 -6 4 0 303.59 7.16 -6 4 0 285.37 7.20 -2 6 0 294.67 7.54 -4 -2 0 301.59 7.34 6 -4 0 281.48 7.58 6 -4 0 282.55 7.56 1 -6 0 19.35 0.88 1 -6 0 19.82 0.87 -5 -1 0 19.28 0.73 -1 6 0 18.08 0.69 6 -5 0 18.61 0.87 -1 6 0 19.02 0.69 6 -5 0 19.61 0.91 0 -6 0 399.84 10.32 0 -6 0 391.88 10.27 -6 0 0 403.96 10.05 0 6 0 400.62 10.08 6 -6 0 382.11 10.29 0 6 0 403.01 10.05 6 -6 0 398.66 10.37 6 -7 0 10.32 0.69 -7 1 0 10.12 0.49 6 -7 0 9.97 0.65 1 6 0 9.84 0.52 -6 7 0 10.06 0.32 -1 -6 0 9.44 0.64 -7 2 0 38.59 1.16 -7 2 0 36.55 1.18 -7 2 0 40.58 1.15 5 -7 0 39.66 1.48 5 -7 0 36.83 1.48 2 5 0 36.86 1.26 -5 7 0 39.23 1.07 -7 3 0 33.46 1.04 -7 3 0 34.64 0.95 -7 3 0 35.14 0.97 4 -7 0 35.68 1.36 -7 3 0 35.18 1.05 3 4 0 34.45 1.16 4 -7 0 33.88 1.37 -3 -4 0 34.86 1.17 -4 7 0 34.67 1.03 3 -7 0 33.66 1.33 -7 4 0 34.32 0.99 4 3 0 34.31 1.13 3 -7 0 34.29 1.36 -4 -3 0 34.39 1.17 -3 7 0 35.26 1.07 2 -7 0 38.17 1.44 -7 5 0 38.79 1.03 7 -5 0 38.94 1.50 -2 7 0 36.18 1.19 -2 7 0 38.44 1.20 -5 -2 0 37.88 1.26 7 -5 0 37.77 1.51 1 -7 0 9.26 0.63 1 -7 0 9.97 0.64 7 -6 0 10.60 0.71 -1 7 0 10.39 0.51 -6 -1 0 10.77 0.54 -1 7 0 9.99 0.50 7 -6 0 11.96 0.71 0 -7 0 6.45 0.54 0 -7 0 6.98 0.56 7 -7 0 5.31 0.50 -7 0 0 6.77 0.42 7 -7 0 7.13 0.59 0 7 0 5.97 0.41 -8 1 0 56.07 1.77 7 -8 0 56.72 2.08 1 7 0 55.85 1.81 7 -8 0 53.49 2.11 -7 8 0 58.60 1.50 -1 -7 0 56.10 2.06 -1 -7 0 57.26 2.05 6 -8 0 206.20 5.80 6 -8 0 203.81 5.86 -8 2 0 208.14 5.41 2 6 0 208.55 5.52 -6 8 0 206.03 5.21 -8 3 0 9.44 0.45 3 5 0 9.36 0.52 5 -8 0 9.37 0.67 -8 3 0 9.47 0.42 -8 3 0 9.54 0.41 5 -8 0 9.52 0.69 -5 8 0 9.28 0.40 -8 4 0 296.85 7.27 4 -8 0 293.16 7.76 4 -8 0 273.56 7.77 -8 4 0 289.71 7.26 -4 -4 0 275.88 7.45 -4 8 0 296.44 7.31 3 -8 0 9.09 0.67 3 -8 0 9.92 0.68 -8 5 0 9.66 0.38 -5 -3 0 9.38 0.53 -3 8 0 9.01 0.46 -8 6 0 209.61 5.19 2 -8 0 204.79 5.80 2 -8 0 208.64 5.84 -2 8 0 210.17 5.47 -6 -2 0 207.20 5.55 -2 8 0 206.55 5.45 8 -6 0 205.71 5.91 1 -8 0 54.66 2.05 1 -8 0 57.34 2.05 -7 -1 0 57.63 1.81 8 -7 0 55.85 2.13 8 -7 0 52.57 2.05 -1 8 0 55.59 1.78 0 -8 0 121.92 3.91 0 -8 0 129.59 3.93 0 8 0 129.12 3.64 8 -8 0 129.36 3.99 -8 0 0 131.95 3.64 8 -8 0 129.48 4.08 -9 3 0 30.20 1.08 6 -9 0 30.26 1.46 6 -9 0 33.47 1.47 -6 9 0 30.79 0.99 5 -9 0 8.51 0.70 5 -9 0 9.12 0.70 -9 4 0 8.25 0.43 -9 4 0 8.76 0.39 -9 4 0 9.21 0.42 -5 9 0 8.21 0.43 -9 5 0 8.53 0.40 4 -9 0 8.75 0.71 4 -9 0 9.37 0.71 -4 9 0 8.77 0.47 -5 -4 0 8.87 0.58 3 -9 0 29.21 1.42 -9 6 0 31.04 0.95 3 -9 0 32.27 1.45 -3 9 0 35.59 1.42 -6 -3 0 30.59 1.21 -3 9 0 31.03 1.13 0 0 -1 553.60 14.68 0 0 -1 603.20 14.75 0 0 1 580.37 14.66 0 1 -1 14.27 0.47 -1 0 -1 14.71 0.46 0 1 -1 13.71 0.46 -1 0 -1 14.40 0.45 1 -1 -1 15.27 0.45 0 1 -1 14.80 0.46 1 -1 -1 15.60 0.48 -1 0 -1 15.80 0.47 0 1 -1 16.07 0.46 0 1 -1 14.44 0.45 -1 0 -1 15.04 0.46 1 -1 -1 15.23 0.46 0 -1 1 14.95 0.46 0 -1 1 15.06 0.47 -1 1 1 14.87 0.46 0 -1 1 14.15 0.46 0 -1 1 14.81 0.44 -1 1 1 14.47 0.45 1 0 1 15.25 0.43 -1 1 1 16.34 0.46 1 0 1 14.51 0.44 0 -1 1 15.29 0.46 1 0 1 14.80 0.46 0 -1 1 14.99 0.46 -1 1 1 14.01 0.43 0 -1 -1 35.12 0.98 0 -1 -1 35.08 0.96 -1 1 -1 35.10 0.94 1 0 -1 35.63 0.98 1 0 -1 36.48 0.97 -1 1 -1 35.97 0.94 1 0 -1 36.31 0.99 0 -1 -1 33.84 0.97 1 0 -1 34.84 0.97 0 1 1 36.53 0.98 0 1 1 36.19 0.97 -1 0 1 36.50 0.99 -1 0 1 34.67 0.99 1 -1 1 35.39 0.92 -1 0 1 35.63 0.97 1 -1 1 37.26 1.00 1 -1 1 36.30 1.01 -1 0 1 35.18 0.97 -1 0 1 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26.25 0.90 2 -3 -4 26.20 0.88 2 -3 -4 26.28 0.97 -1 -2 4 27.39 0.94 -2 3 4 25.40 0.89 -1 -2 4 27.01 0.78 -2 3 4 25.74 0.93 -3 2 -4 38.60 1.20 2 1 -4 38.26 1.25 -3 2 -4 40.13 1.24 1 -3 -4 41.17 1.25 1 -3 -4 40.24 1.18 2 1 -4 40.43 1.26 -1 3 4 38.06 1.26 -2 -1 4 39.34 1.29 -2 -1 4 40.73 1.05 -3 3 -4 13.99 0.65 -3 3 -4 14.92 0.61 0 -3 -4 15.49 0.64 3 0 -4 15.02 0.60 -3 3 -4 14.91 0.55 3 -3 4 15.87 0.63 0 3 4 14.88 0.63 -3 0 4 14.74 0.65 -3 4 -4 43.01 1.42 -3 4 -4 42.37 1.26 -1 -3 -4 44.29 1.40 -3 4 -4 43.26 1.36 -4 1 4 43.99 1.44 1 3 4 44.22 1.40 3 -4 4 44.86 1.39 -3 5 -4 75.91 2.09 -3 5 -4 74.17 2.20 -2 -3 -4 75.47 2.24 -3 5 -4 75.35 2.24 -5 2 4 77.00 2.29 2 3 4 77.18 2.23 3 -5 4 77.61 2.30 3 -5 4 76.68 2.24 -3 6 -4 3.42 0.26 -3 -3 -4 4.57 0.36 -3 6 -4 3.13 0.29 -6 3 4 3.74 0.34 3 -6 4 3.36 0.33 3 -6 4 3.69 0.34 -3 7 -4 15.32 0.66 -4 -3 -4 14.69 0.74 -3 7 -4 16.22 0.72 3 -7 4 15.04 0.78 3 -7 4 14.99 0.78 -7 4 4 16.00 0.76 -4 -2 -4 299.26 7.74 -2 6 -4 293.21 7.61 -2 6 -4 303.89 7.71 2 -6 4 295.38 7.73 2 -6 4 297.63 7.74 -6 4 4 297.37 7.74 -1 5 -4 8.55 0.45 -1 5 -4 8.27 0.48 -4 -1 -4 8.72 0.48 5 -4 -4 8.96 0.51 1 -5 4 9.21 0.48 -5 4 4 8.83 0.50 1 -5 4 8.44 0.45 4 -4 -4 353.29 8.89 0 4 -4 357.48 9.02 4 -4 -4 342.53 9.06 0 4 -4 359.29 9.30 -4 0 -4 349.51 9.02 -4 0 -4 351.59 8.98 4 -4 -4 362.68 8.87 -4 4 4 341.88 9.01 0 -4 4 359.83 8.93 3 -4 -4 69.88 2.17 -4 1 -4 74.29 2.08 -4 1 -4 70.33 2.05 3 -4 -4 71.63 2.00 1 3 -4 70.34 2.10 -1 -3 4 72.32 1.97 -3 4 4 71.19 2.08 -1 -3 4 70.70 2.06 -1 -3 4 72.63 2.07 2 -4 -4 183.33 4.68 2 2 -4 179.21 4.74 -4 2 -4 178.72 4.68 2 -4 -4 174.05 4.88 -4 2 -4 179.97 4.66 -2 -2 4 180.62 4.56 -2 -2 4 183.08 4.76 -2 4 4 177.27 4.73 -4 3 -4 44.31 1.36 -4 3 -4 44.77 1.30 1 -4 -4 44.25 1.39 3 1 -4 44.29 1.39 -3 -1 4 44.26 1.45 -1 4 4 45.26 1.42 -4 4 -4 378.65 9.88 -4 4 -4 389.71 9.80 0 -4 -4 411.91 10.10 -4 4 -4 377.09 9.90 -4 0 4 383.52 9.90 4 -4 4 386.48 9.89 0 4 4 386.88 9.85 -4 5 -4 8.97 0.45 -1 -4 -4 8.76 0.48 -4 5 -4 8.78 0.49 -4 5 -4 8.49 0.36 4 -5 4 8.53 0.50 -5 1 4 7.87 0.49 1 4 4 8.33 0.48 -2 -4 -4 275.38 7.00 -4 6 -4 266.87 6.74 -4 6 -4 267.99 6.89 2 4 4 269.76 6.96 4 -6 4 263.20 7.08 -6 2 4 259.59 6.98 4 -6 4 261.39 7.00 -4 7 -4 17.64 0.77 -4 7 -4 18.80 0.70 4 -7 4 18.78 0.89 -7 3 4 17.96 0.83 4 -7 4 18.41 0.92 -2 7 -4 12.00 0.64 -5 -2 -4 13.01 0.69 2 -7 4 12.95 0.69 -7 5 4 12.11 0.65 -5 -1 -4 29.44 1.14 -1 6 -4 29.91 1.14 6 -5 -4 29.58 1.21 -6 5 4 34.34 1.17 1 -6 4 31.49 1.15 5 -5 -4 16.27 0.67 -5 0 -4 15.22 0.70 0 5 -4 16.21 0.73 5 -5 -4 16.21 0.79 -5 5 4 15.26 0.70 0 -5 4 16.39 0.69 4 -5 -4 9.21 0.47 -5 1 -4 8.26 0.46 -5 1 -4 8.95 0.48 4 -5 -4 10.39 0.61 1 4 -4 8.72 0.50 -4 5 4 8.35 0.47 -1 -4 4 8.32 0.43 -5 2 -4 44.20 1.36 -5 2 -4 43.61 1.36 2 3 -4 45.19 1.44 3 -5 -4 40.14 1.54 3 -5 -4 43.59 1.38 -2 -3 4 45.04 1.43 -3 5 4 43.60 1.40 -2 -3 4 43.15 1.31 2 -5 -4 76.47 2.47 2 -5 -4 78.30 2.26 3 2 -4 77.30 2.25 -5 3 -4 76.76 2.17 -5 3 -4 78.53 2.14 -3 -2 4 75.80 2.27 -3 -2 4 76.53 2.28 -2 5 4 77.65 2.25 -5 4 -4 8.15 0.48 1 -5 -4 9.10 0.51 -5 4 -4 8.02 0.35 -5 4 -4 8.19 0.42 -1 5 4 7.84 0.46 -4 -1 4 8.81 0.51 -5 5 -4 10.92 0.41 -5 5 -4 10.21 0.55 -5 5 -4 10.94 0.52 -5 0 4 11.15 0.61 0 5 4 12.83 0.61 5 -5 4 10.68 0.62 -5 6 -4 36.25 1.25 -5 6 -4 36.45 1.07 -5 6 -4 37.68 1.22 5 -6 4 37.07 1.44 1 5 4 36.38 1.30 -6 1 4 35.72 1.32 5 -6 4 37.44 1.38 -5 7 -4 10.90 0.46 -5 7 -4 10.91 0.55 -7 2 4 11.76 0.65 5 -7 4 11.73 0.74 2 5 4 10.39 0.87 5 -7 4 11.32 0.68 -1 7 -4 43.80 1.52 -6 -1 -4 42.61 1.52 1 -7 4 42.55 1.52 -7 6 4 41.74 1.46 0 6 -4 135.37 3.75 -6 0 -4 132.97 3.71 6 -6 -4 131.97 3.89 -6 6 4 130.83 3.69 0 -6 4 132.02 3.71 5 -6 -4 28.47 1.25 1 5 -4 30.44 1.14 -6 1 -4 29.05 1.08 -6 1 -4 28.74 1.10 5 -6 -4 30.66 1.10 -1 -5 4 30.70 1.09 -5 6 4 30.76 1.10 2 4 -4 299.54 7.72 -6 2 -4 300.16 7.63 4 -6 -4 288.13 7.92 -6 2 -4 298.27 7.61 4 -6 -4 302.76 7.69 -2 -4 4 292.65 7.59 -4 6 4 291.42 7.64 -6 3 -4 3.02 0.26 3 3 -4 3.68 0.32 -6 3 -4 3.37 0.26 3 -6 -4 4.07 0.44 3 -6 -4 2.90 0.30 -3 6 4 3.06 0.29 -3 -3 4 3.67 0.32 -6 4 -4 265.94 6.87 2 -6 -4 256.76 7.31 -6 4 -4 272.95 7.02 -6 4 -4 275.74 6.80 2 -6 -4 269.07 7.06 -2 6 4 259.90 6.98 -4 -2 4 275.35 7.06 -4 -2 4 271.93 7.06 1 -6 -4 36.10 1.56 -6 5 -4 35.15 1.25 -6 5 -4 35.77 1.04 1 -6 -4 36.90 1.35 -6 5 -4 36.72 1.18 -5 -1 4 36.69 1.33 -5 -1 4 37.49 1.33 -1 6 4 35.71 1.29 -6 6 -4 138.10 3.64 0 -6 -4 136.57 3.91 -6 6 -4 134.87 3.45 -6 0 4 129.20 3.83 0 6 4 134.81 3.81 6 -6 4 137.90 3.94 -6 7 -4 28.51 0.99 -6 7 -4 27.17 0.84 1 6 4 26.97 1.12 6 -7 4 24.94 1.16 -7 1 4 27.59 1.13 1 6 -4 45.20 1.56 6 -7 -4 42.61 1.73 -7 1 -4 44.21 1.51 -1 -6 4 43.35 1.52 -6 7 4 42.98 1.48 5 -7 -4 11.86 0.79 2 5 -4 12.55 0.66 -7 2 -4 13.14 0.63 -7 2 -4 11.95 0.62 5 -7 -4 12.43 0.67 -5 7 4 11.90 0.62 4 -7 -4 14.64 0.90 -7 3 -4 14.57 0.66 -7 3 -4 15.92 0.67 3 4 -4 15.67 0.75 4 -7 -4 14.66 0.75 -4 7 4 14.01 0.68 -7 4 -4 19.71 0.69 3 -7 -4 20.02 0.92 -7 4 -4 18.38 0.75 3 -7 -4 19.16 1.08 -7 4 -4 19.90 0.73 -3 7 4 19.04 0.84 2 -7 -4 10.88 0.67 -7 5 -4 11.71 0.44 2 -7 -4 11.14 0.82 -7 5 -4 11.71 0.46 -7 5 -4 11.06 0.52 -2 7 4 11.99 0.65 -5 -2 4 11.58 0.66 -7 6 -4 28.07 0.98 1 -7 -4 27.22 1.20 1 -7 -4 28.14 1.42 -7 6 -4 27.72 0.82 -6 -1 4 27.78 1.16 -1 7 4 29.22 1.16 0 0 -5 210.92 5.63 0 0 5 219.70 5.64 1 -1 -5 8.73 0.46 0 1 -5 9.43 0.51 -1 0 -5 8.79 0.49 0 1 -5 9.20 0.49 1 0 5 9.26 0.47 0 -1 5 9.17 0.47 -1 1 5 8.68 0.48 -1 1 -5 0.10 0.09 1 0 -5 0.21 0.11 1 0 -5 0.24 0.11 -1 1 -5 0.10 0.09 -1 1 -5 0.30 0.11 0 -1 -5 0.20 0.10 -1 0 5 0.11 0.08 0 1 5 0.22 0.10 1 -1 5 0.28 0.10 2 -1 -5 18.52 0.75 -1 -1 -5 17.58 0.76 -1 2 -5 18.45 0.74 -1 2 -5 17.26 0.77 -1 2 -5 18.12 0.75 2 -1 -5 17.50 0.72 1 1 5 17.75 0.74 -2 1 5 17.62 0.76 3 -2 -5 9.22 0.47 -1 3 -5 8.92 0.49 -1 3 -5 9.16 0.51 -1 3 -5 9.38 0.54 -2 -1 -5 9.16 0.51 -3 2 5 8.81 0.52 2 -2 -5 104.76 2.94 0 2 -5 103.25 3.01 2 -2 -5 108.23 2.93 2 -2 -5 112.62 2.86 -2 0 -5 102.87 2.97 0 2 -5 106.40 2.98 0 -2 5 105.62 3.01 -2 2 5 102.67 2.98 1 -2 -5 17.72 0.72 -2 1 -5 17.69 0.71 1 1 -5 17.78 0.74 1 1 -5 16.99 0.75 -2 1 -5 17.35 0.74 -1 -1 5 17.73 0.74 -1 2 5 17.26 0.76 0 -2 -5 352.80 8.89 -2 2 -5 352.01 8.84 -2 2 -5 343.96 8.87 2 0 -5 344.03 8.88 -2 2 -5 342.50 8.92 2 0 -5 345.25 8.86 -2 0 5 341.36 8.91 0 2 5 354.32 8.92 -2 3 -5 3.27 0.30 -2 3 -5 3.45 0.28 -2 3 -5 2.97 0.31 -1 -2 -5 3.80 0.32 3 -1 -5 4.00 0.31 1 2 5 4.18 0.33 -3 1 5 2.89 0.30 -2 4 -5 175.03 4.71 4 -2 -5 182.46 4.70 -2 -2 -5 179.34 4.80 -2 4 -5 179.16 4.79 -2 4 -5 171.65 4.82 -4 2 5 176.19 4.81 2 -4 5 181.64 4.65 -2 5 -5 6.22 0.45 -3 -2 -5 6.32 0.45 2 -5 5 7.14 0.60 -5 3 5 6.26 0.46 -1 4 -5 0.24 0.14 -3 -1 -5 0.21 0.12 4 -3 -5 0.18 0.09 -4 3 5 0.12 0.11 -3 0 -5 29.95 1.06 0 3 -5 29.38 1.08 0 3 -5 24.34 1.05 3 -3 -5 30.79 1.01 -3 3 5 28.03 1.08 1 2 -5 9.35 0.52 -3 1 -5 9.97 0.50 2 -3 -5 9.28 0.51 -3 1 -5 9.17 0.50 1 2 -5 9.56 0.54 -1 -2 5 9.61 0.51 -2 3 5 8.72 0.52 -3 2 -5 3.69 0.31 2 1 -5 3.62 0.31 -3 2 -5 3.79 0.30 2 1 -5 3.65 0.32 -1 3 5 3.34 0.31 -2 -1 5 3.36 0.31 3 0 -5 7.95 0.47 -3 3 -5 8.72 0.46 -3 3 -5 8.90 0.53 -3 3 -5 8.55 0.49 0 -3 -5 8.70 0.49 0 3 5 9.49 0.52 -3 0 5 9.04 0.52 -3 4 -5 12.76 0.63 -3 4 -5 12.90 0.67 -3 4 -5 13.29 0.59 -1 -3 -5 13.53 0.66 1 3 5 14.33 0.67 -4 1 5 13.83 0.69 3 -4 5 13.86 0.61 -3 5 -5 4.19 0.31 -2 -3 -5 3.71 0.35 -3 5 -5 4.18 0.35 -3 5 -5 4.08 0.37 -5 2 5 4.10 0.38 3 -5 5 4.05 0.32 -3 -3 -5 7.83 0.53 -3 6 -5 7.91 0.51 -3 6 -5 7.73 0.45 -6 3 5 7.90 0.55 3 -6 5 7.93 0.49 -4 -2 -5 79.27 2.48 -2 6 -5 81.97 2.48 -6 4 5 81.77 2.50 -4 -1 -5 7.85 0.50 -1 5 -5 7.75 0.51 -5 4 5 7.04 0.48 0 4 -5 244.12 6.21 -4 0 -5 227.51 6.14 -4 4 5 228.32 6.20 -4 1 -5 0.04 0.09 1 3 -5 0.30 0.14 -4 1 -5 0.03 0.08 3 -4 -5 0.33 0.14 -3 4 5 0.18 0.13 2 -4 -5 174.77 4.81 -4 2 -5 167.62 4.67 -4 2 -5 178.59 4.65 2 2 -5 178.07 4.73 -2 4 5 176.26 4.74 -2 -2 5 174.86 4.73 3 1 -5 14.13 0.67 -4 3 -5 13.21 0.64 -4 3 -5 13.67 0.61 -4 3 -5 13.41 0.68 -1 4 5 13.72 0.67 -3 -1 5 14.02 0.69 -4 4 -5 81.10 2.39 -4 4 -5 84.20 2.32 -4 4 -5 78.11 2.45 0 4 5 79.89 2.42 -4 0 5 83.67 2.49 -4 5 -5 18.13 0.71 -4 5 -5 16.62 0.80 -4 5 -5 18.28 0.77 -5 1 5 16.32 0.82 4 -5 5 17.16 0.78 1 4 5 18.26 0.81 -4 6 -5 165.12 4.41 -4 6 -5 165.67 4.51 4 -6 5 168.99 4.57 -6 2 5 163.48 4.61 -1 6 -5 17.65 0.85 -5 -1 -5 16.97 0.82 -6 5 5 16.61 0.81 0 5 -5 3.56 0.36 -5 0 -5 3.53 0.34 -5 5 5 3.38 0.36 -5 1 -5 7.71 0.48 4 -5 -5 7.89 0.54 1 4 -5 7.83 0.52 -4 5 5 7.14 0.50 3 -5 -5 6.85 0.52 -5 2 -5 5.80 0.40 2 3 -5 6.26 0.45 -5 2 -5 6.23 0.42 -3 5 5 5.83 0.44 -5 3 -5 3.45 0.32 -5 3 -5 3.99 0.31 2 -5 -5 4.30 0.44 -3 -2 5 4.46 0.38 -2 5 5 4.03 0.36 -5 4 -5 19.22 0.74 1 -5 -5 19.27 0.86 -5 4 -5 16.63 0.76 -5 4 -5 17.32 0.82 -1 5 5 17.56 0.81 -4 -1 5 17.16 0.83 -5 5 -5 5.81 0.36 -5 5 -5 5.66 0.44 -5 5 -5 5.28 0.39 0 -5 -5 6.03 0.44 -5 0 5 5.48 0.45 0 5 5 6.07 0.46 -5 6 -5 0.65 0.17 -5 6 -5 0.85 0.23 -5 6 -5 0.53 0.13 5 -6 5 0.94 0.25 -6 1 5 0.53 0.19 1 5 5 0.87 0.22 -6 0 -5 113.29 3.30 0 6 -5 110.68 3.32 -6 6 5 112.68 3.31 1 5 -5 17.47 0.85 -6 1 -5 16.68 0.79 -5 6 5 16.07 0.81 -6 2 -5 80.33 2.42 2 4 -5 81.32 2.51 4 -6 -5 82.49 2.64 -4 6 5 80.23 2.47 -6 3 -5 7.71 0.46 3 -6 -5 7.89 0.62 -6 3 -5 7.78 0.48 -3 6 5 7.45 0.50 -6 4 -5 170.11 4.69 -6 4 -5 171.37 4.60 -6 4 -5 177.84 4.55 2 -6 -5 168.78 4.96 -2 6 5 163.06 4.67 -4 -2 5 172.16 4.74 -4 -2 5 168.42 4.73 -6 5 -5 0.74 0.17 1 -6 -5 0.64 0.24 1 -6 -5 0.47 0.24 -6 5 -5 0.60 0.17 -6 5 -5 0.60 0.20 -5 -1 5 0.58 0.20 -5 -1 5 0.71 0.22 -1 6 5 0.90 0.23 0 -6 -5 136.16 3.92 -6 6 -5 135.00 3.75 -6 6 -5 135.73 3.65 0 6 5 137.54 3.92 -6 0 5 137.13 3.96 0 0 -6 294.09 7.57 0 0 -6 288.23 7.61 0 0 6 292.37 7.64 0 1 -6 0.88 0.20 1 -1 -6 1.13 0.22 1 -1 -6 1.15 0.21 0 1 -6 0.81 0.20 -1 0 -6 1.04 0.21 -1 1 6 1.26 0.22 -1 1 -6 64.22 2.07 1 0 -6 67.31 2.04 -1 1 -6 63.70 2.03 1 0 -6 67.04 2.07 0 -1 -6 64.91 2.03 0 1 6 65.67 2.04 -1 0 6 68.96 2.07 2 -1 -6 36.70 1.28 -1 -1 -6 36.36 1.31 -1 2 -6 36.20 1.29 -1 2 -6 34.49 1.31 -2 1 6 35.86 1.30 3 -2 -6 6.51 0.43 -1 3 -6 6.72 0.50 -2 -1 -6 6.30 0.47 -1 3 -6 6.68 0.47 -3 2 6 6.02 0.46 0 2 -6 210.14 5.65 2 -2 -6 205.43 5.55 0 2 -6 203.63 5.58 -2 0 -6 219.57 5.64 -2 2 6 206.99 5.61 1 1 -6 33.78 1.25 -2 1 -6 33.84 1.26 1 1 -6 35.09 1.29 -1 2 6 35.38 1.27 0 -2 -6 186.95 5.14 -2 2 -6 186.81 5.15 -2 2 -6 190.84 5.22 2 0 -6 201.06 5.20 2 0 -6 192.35 5.43 0 2 6 193.41 5.18 -2 0 6 191.24 5.17 -2 3 -6 45.08 1.55 -1 -2 -6 46.90 1.59 -2 3 -6 45.62 1.61 3 -1 -6 47.95 1.55 -3 1 6 44.19 1.58 -2 4 -6 224.76 6.13 -2 4 -6 235.24 6.08 -2 -2 -6 228.57 6.11 4 -2 -6 227.24 5.97 -4 2 6 216.67 6.09 -2 5 -6 0.19 0.15 -2 5 -6 0.12 0.13 -3 -2 -6 0.43 0.19 -5 3 6 0.07 0.12 -1 4 -6 39.21 1.47 -1 4 -6 42.08 1.46 -3 -1 -6 37.88 1.42 -4 3 6 36.86 1.42 0 3 -6 45.36 1.59 -3 0 -6 46.73 1.60 3 -3 -6 45.77 1.51 0 3 -6 46.13 1.64 -3 3 6 46.26 1.60 -3 1 -6 6.20 0.47 1 2 -6 6.33 0.47 1 2 -6 6.68 0.49 -2 3 6 7.97 0.52 2 1 -6 46.03 1.61 -3 2 -6 45.77 1.62 -3 2 -6 47.79 1.60 2 1 -6 44.97 1.56 -2 -1 6 46.74 1.59 -1 3 6 47.46 1.63 3 0 -6 17.22 0.80 -3 3 -6 17.02 0.83 -3 3 -6 17.07 0.80 -3 0 6 17.99 0.84 0 3 6 18.56 0.85 -3 4 -6 4.16 0.40 -3 4 -6 3.60 0.35 -4 1 6 4.45 0.40 -3 5 -6 54.16 1.86 -3 5 -6 50.62 1.75 -5 2 6 52.35 1.82 -1 5 -6 19.86 0.93 -4 -1 -6 18.19 0.90 -5 4 6 18.64 0.91 0 4 -6 150.94 4.22 -4 0 -6 146.31 4.19 -4 4 6 150.27 4.23 1 3 -6 43.98 1.53 -4 1 -6 41.25 1.49 -3 4 6 40.93 1.53 2 2 -6 232.87 6.23 -4 2 -6 235.07 6.23 -2 4 6 228.84 6.26 -4 3 -6 3.93 0.39 -4 3 -6 4.23 0.39 -1 4 6 3.55 0.38 -3 -1 6 3.31 0.35 -4 4 -6 175.54 4.92 -4 4 -6 179.22 4.84 0 4 6 179.66 4.91 -4 0 6 174.49 4.92 -4 5 -6 34.13 1.36 -4 5 -6 34.26 1.29 -5 1 6 36.64 1.40 1 4 -6 20.17 0.95 -5 1 -6 19.08 0.90 -4 5 6 18.44 0.93 -5 2 -6 0.52 0.18 2 3 -6 0.16 0.15 -3 5 6 0.26 0.16 -5 3 -6 50.60 1.81 -5 3 -6 52.57 1.78 2 -5 -6 52.17 1.88 -2 5 6 54.51 1.84 -5 4 -6 36.35 1.37 -5 4 -6 33.34 1.30 1 -5 -6 34.81 1.48 -1 5 6 34.49 1.36 -4 -1 6 35.19 1.38 0 0 -7 102.67 2.94 0 0 -7 94.19 2.95 1 -1 -7 11.20 0.65 -1 0 -7 11.32 0.65 0 1 -7 10.62 0.66 -1 0 -7 10.98 0.67 0 1 -7 11.08 0.64 1 0 -7 7.60 0.54 -1 1 -7 7.35 0.54 0 -1 -7 7.80 0.55 -1 1 -7 8.06 0.53 2 -1 -7 0.99 0.24 -1 2 -7 1.02 0.25 -1 -1 -7 0.73 0.21 -1 2 -7 0.89 0.24 -2 1 7 1.40 0.30 3 -2 -7 23.29 0.98 -2 -1 -7 21.88 1.03 -1 3 -7 23.60 1.03 -3 2 7 23.56 1.05 0 2 -7 78.62 2.51 2 -2 -7 80.06 2.44 -2 0 -7 80.14 2.48 0 2 -7 76.55 2.45 -2 2 7 78.50 2.48 1 1 -7 0.85 0.24 -2 1 -7 0.82 0.22 1 1 -7 0.87 0.27 -2 1 -7 1.04 0.27 1 -2 -7 1.20 0.26 -2 2 -7 140.25 4.06 -2 2 -7 141.23 4.01 2 0 -7 141.36 4.01 -2 3 -7 9.56 0.62 3 -1 -7 9.80 0.60 -2 3 -7 10.84 0.97 -3 1 7 9.78 0.62 3 -3 -7 0.66 0.23 -3 0 -7 0.51 0.21 0 3 -7 0.48 0.21 -3 3 7 1.03 0.27 1 2 -7 22.54 1.02 -3 1 -7 23.04 1.04 2 -3 -7 22.06 0.98 1 2 -7 22.33 1.06 -2 3 7 22.08 1.02 2 1 -7 9.86 0.64 -3 2 -7 10.04 0.64 -3 2 -7 9.52 0.76 -1 3 7 11.23 0.71 3 0 -7 2.62 0.34 -3 3 -7 2.58 0.34 0 0 0 0.00 0.00 ; _shelx_hkl_checksum 14667 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, 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 Nd1 Nd 0.0000 0.0000 0.5000 0.00427(15) Uani 1 12 d S T P Cu1 Cu 0.5000 0.5000 0.5000 0.00459(16) Uani 1 4 d S T P Cl1 Cl 0.3333 0.6667 0.86499(17) 0.0123(2) Uani 1 6 d S T P Cl2 Cl 0.0000 0.0000 0.0000 0.0100(3) Uani 1 12 d S T P O1 O 0.19500(16) 0.3900(3) 0.3685(3) 0.0044(3) Uani 1 2 d DS T P H1 H 0.201(4) 0.403(7) 0.231(3) 0.023(9) Uiso 1 2 d DS . 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 0.00306(16) 0.00306(16) 0.0067(2) 0.000 0.000 0.00153(8) Cu1 0.0029(2) 0.0029(2) 0.0067(3) 0.00100(6) -0.00100(6) 0.00059(15) Cl1 0.0161(3) 0.0161(3) 0.0049(4) 0.000 0.000 0.00803(17) Cl2 0.0131(4) 0.0131(4) 0.0037(5) 0.000 0.000 0.0065(2) O1 0.0051(6) 0.0046(7) 0.0035(7) 0.0004(7) 0.0002(3) 0.0023(4) 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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 O1 Nd1 O1 180.0 8_556 2 O1 Nd1 O1 111.15(4) 8_556 7_556 O1 Nd1 O1 68.85(4) 2 7_556 O1 Nd1 O1 68.85(4) 8_556 . O1 Nd1 O1 111.15(4) 2 . O1 Nd1 O1 180.0 7_556 . O1 Nd1 O1 111.15(4) 8_556 9_556 O1 Nd1 O1 68.85(4) 2 9_556 O1 Nd1 O1 111.15(4) 7_556 9_556 O1 Nd1 O1 68.85(4) . 9_556 O1 Nd1 O1 68.85(4) 8_556 3 O1 Nd1 O1 111.15(4) 2 3 O1 Nd1 O1 68.85(4) 7_556 3 O1 Nd1 O1 111.15(4) . 3 O1 Nd1 O1 180.0 9_556 3 O1 Nd1 Cl2 107.73(4) 8_556 . O1 Nd1 Cl2 72.27(4) 2 . O1 Nd1 Cl2 107.73(4) 7_556 . O1 Nd1 Cl2 72.27(4) . . O1 Nd1 Cl2 107.73(4) 9_556 . O1 Nd1 Cl2 72.27(4) 3 . O1 Nd1 Cl2 72.27(4) 8_556 1_556 O1 Nd1 Cl2 107.73(4) 2 1_556 O1 Nd1 Cl2 72.27(4) 7_556 1_556 O1 Nd1 Cl2 107.73(4) . 1_556 O1 Nd1 Cl2 72.27(4) 9_556 1_556 O1 Nd1 Cl2 107.73(4) 3 1_556 Cl2 Nd1 Cl2 180.0 . 1_556 O1 Nd1 Cu1 34.423(18) 8_556 . O1 Nd1 Cu1 145.577(18) 2 . O1 Nd1 Cu1 145.577(18) 7_556 . O1 Nd1 Cu1 34.423(18) . . O1 Nd1 Cu1 90.0 9_556 . O1 Nd1 Cu1 90.0 3 . Cl2 Nd1 Cu1 90.0 . . Cl2 Nd1 Cu1 90.0 1_556 . O1 Nd1 Cu1 145.577(18) 8_556 1_445 O1 Nd1 Cu1 34.423(18) 2 1_445 O1 Nd1 Cu1 34.423(18) 7_556 1_445 O1 Nd1 Cu1 145.577(18) . 1_445 O1 Nd1 Cu1 90.0 9_556 1_445 O1 Nd1 Cu1 90.0 3 1_445 Cl2 Nd1 Cu1 90.0 . 1_445 Cl2 Nd1 Cu1 90.0 1_556 1_445 Cu1 Nd1 Cu1 180.0 . 1_445 O1 Nd1 Cu1 145.576(18) 8_556 2 O1 Nd1 Cu1 34.424(18) 2 2 O1 Nd1 Cu1 90.0 7_556 2 O1 Nd1 Cu1 90.0 . 2 O1 Nd1 Cu1 34.424(18) 9_556 2 O1 Nd1 Cu1 145.576(18) 3 2 Cl2 Nd1 Cu1 90.0 . 2 Cl2 Nd1 Cu1 90.0 1_556 2 Cu1 Nd1 Cu1 120.0 . 2 Cu1 Nd1 Cu1 60.0 1_445 2 O1 Nd1 Cu1 90.0 8_556 3 O1 Nd1 Cu1 90.0 2 3 O1 Nd1 Cu1 34.424(18) 7_556 3 O1 Nd1 Cu1 145.577(18) . 3 O1 Nd1 Cu1 145.577(18) 9_556 3 O1 Nd1 Cu1 34.423(18) 3 3 Cl2 Nd1 Cu1 90.0 . 3 Cl2 Nd1 Cu1 90.0 1_556 3 Cu1 Nd1 Cu1 120.0 . 3 Cu1 Nd1 Cu1 60.0 1_445 3 Cu1 Nd1 Cu1 120.0 2 3 O1 Cu1 O1 91.98(10) 7_666 8_556 O1 Cu1 O1 88.02(10) 7_666 2_665 O1 Cu1 O1 180.0 8_556 2_665 O1 Cu1 O1 180.0 7_666 . O1 Cu1 O1 88.02(10) 8_556 . O1 Cu1 O1 91.98(10) 2_665 . O1 Cu1 Nd1 135.99(5) 7_666 . O1 Cu1 Nd1 44.01(5) 8_556 . O1 Cu1 Nd1 135.99(5) 2_665 . O1 Cu1 Nd1 44.01(5) . . O1 Cu1 Nd1 44.01(5) 7_666 1_665 O1 Cu1 Nd1 135.99(5) 8_556 1_665 O1 Cu1 Nd1 44.01(5) 2_665 1_665 O1 Cu1 Nd1 135.99(5) . 1_665 Nd1 Cu1 Nd1 180.0 . 1_665 Nd1 Cl2 Nd1 180.0 1_554 . Cu1 O1 Cu1 120.11(9) 3_565 . Cu1 O1 Nd1 101.56(6) 3_565 . Cu1 O1 Nd1 101.56(6) . . Cu1 O1 H1 109.9(13) 3_565 . Cu1 O1 H1 109.9(13) . . Nd1 O1 H1 113(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Nd1 O1 2.4342(19) 8_556 Nd1 O1 2.4342(19) 2 Nd1 O1 2.4342(19) 7_556 Nd1 O1 2.4342(19) . Nd1 O1 2.4342(18) 9_556 Nd1 O1 2.4342(18) 3 Nd1 Cl2 2.8196(6) . Nd1 Cl2 2.8196(6) 1_556 Nd1 Cu1 3.4323(4) . Nd1 Cu1 3.4323(4) 1_445 Nd1 Cu1 3.4323(4) 2 Nd1 Cu1 3.4323(4) 3 Cu1 O1 1.9805(9) 7_666 Cu1 O1 1.9805(9) 8_556 Cu1 O1 1.9805(9) 2_665 Cu1 O1 1.9805(9) . Cu1 Nd1 3.4323(4) 1_665 Cl2 Nd1 2.8196(6) 1_554 O1 Cu1 1.9805(9) 3_565 O1 H1 0.782(19) . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H1 Cl1 0.782(19) 2.59(3) 3.2814(19) 148(4) 1_554 O1 H1 Cl2 0.782(19) 2.73(4) 3.1136(18) 113(4) .