#------------------------------------------------------------------------------ #$Date: 2022-11-26 01:34:03 +0200 (Sat, 26 Nov 2022) $ #$Revision: 279573 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/59/7245917.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_7245917 loop_ _publ_author_name 'Cao, Shouying' 'Fan, Chenpeng' 'Lu, Mengwen' 'Li, Meng' 'Zhou, Yuhang' 'Wang, Hongxia' 'Lin, Qingfang' 'Liang, Li-Li' _publ_section_title ; Two heptanuclear-based 3D metal-organic frameworks with good magnetocaloric effect ; _journal_name_full CrystEngComm _journal_paper_doi 10.1039/D2CE01350A _journal_year 2022 _chemical_formula_moiety '0.5(C30 H76 Gd14 N6 O64), 4(Cl)' _chemical_formula_sum 'C15 H38 Cl4 Gd7 N3 O32' _chemical_formula_weight 2015.03 _space_group_crystal_system hexagonal _space_group_IT_number 176 _space_group_name_Hall '-P 6c' _space_group_name_H-M_alt 'P 63/m' _atom_sites_solution_hydrogens mixed _audit_creation_date 2022-07-13 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2022-11-03 deposited with the CCDC. 2022-11-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 2 _cell_length_a 12.1692(5) _cell_length_b 12.1692(5) _cell_length_c 18.0220(11) _cell_measurement_reflns_used 6509 _cell_measurement_temperature 170(2) _cell_measurement_theta_max 27.442 _cell_measurement_theta_min 2.239 _cell_volume 2311.31(19) _computing_cell_refinement 'SAINT V8.40A (?, 2016)' _computing_data_reduction 'SAINT V8.40A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 170.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0561 _diffrn_reflns_av_unetI/netI 0.0288 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 18930 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.502 _diffrn_reflns_theta_min 2.239 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 10.220 _exptl_absorpt_correction_T_max 0.2616 _exptl_absorpt_correction_T_min 0.1916 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0812 before and 0.0493 after correction. The Ratio of minimum to maximum transmission is 0.7324. The \l/2 correction factor is Not present.' _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 2.895 _exptl_crystal_description block _exptl_crystal_F_000 1842 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.668 _refine_diff_density_min -1.958 _refine_diff_density_rms 0.250 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.073 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 129 _refine_ls_number_reflns 1829 _refine_ls_number_restraints 8 _refine_ls_restrained_S_all 1.074 _refine_ls_R_factor_all 0.0415 _refine_ls_R_factor_gt 0.0327 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0259P)^2^+41.5045P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0746 _refine_ls_wR_factor_ref 0.0798 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1561 _reflns_number_total 1829 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2ce01350a2.cif _cod_data_source_block gd7_0m _cod_original_cell_volume 2311.3(2) _cod_database_code 7245917 _shelx_shelxl_version_number 2016/6 _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_max 0.495 _shelx_estimated_absorpt_t_min 0.374 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H) groups At 1.5 times of: All O(H,H) groups 2. Shared sites {O1, O1A} {O2, O2A} {C1, C1A} 3. Restrained distances H6-O6 0.85 with sigma of 0.02 O5-H5 0.85 with sigma of 0.02 4. Uiso/Uaniso restraints and constraints Uanis(Cl3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O1) = Uanis(O1A) Uanis(O2) = Uanis(O2A) Uanis(C1) = Uanis(C1A) 5. Others Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) N1(0.5) H1(0.5) C1(0.5) C2(0.5) H2A(0.5) H2B(0.5) C3(0.5) H3A(0.5) H3B(0.5) Cl1(0.16667) Cl2(0.4) Cl3(0.1) O1A(0.5) O2A(0.5) C1A(0.5) H1A(0.5) 6.a Riding coordinates: O5(H5), O6(H6), O7(H7A,H7B), C3(H3A,H3B) 6.b Ternary CH refined with riding coordinates: N1(H1) 6.c Secondary CH2 refined with riding coordinates: C2(H2A,H2B) 6.d Aromatic/amide H refined with riding coordinates: C1A(H1A) ; _shelx_res_file ; TITL gd7_0m_a.res in P6(3)/m gd7_0m.res created by SHELXL-2016/6 at 10:21:26 on 13-Jul-2022 REM Old TITL gd7_0m in P6(3)/m REM SHELXT solution in P6(3)/m REM R1 0.074, Rweak 0.003, Alpha 0.072, Orientation as input REM Formula found by SHELXT: C27 N3 O31 Gd7 CELL 0.71073 12.1692 12.1692 18.022 90 90 120 ZERR 2 0.0005 0.0005 0.0011 0 0 0 LATT 1 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM -X,-Y,0.5+Z SYMM +Y,-X+Y,0.5+Z SYMM -Y+X,+X,0.5+Z SFAC C H Cl Gd N O UNIT 30 76 8 14 6 64 EQIV $1 +X,+Y,1.5-Z DFIX 0.85 H6 O6 DFIX 0.85 O5 H5 ISOR 0.01 0.02 Cl3 EADP O1 O1A EADP O2 O2A EADP C1 C1A EXYZ O1 O1A EXYZ O2 O2A EXYZ C1 C1A L.S. 20 0 152 PLAN 20 SIZE 0.08 0.09 0.12 TEMP -103.15 FREE C3 C3_$1 FREE O3 C3_$1 FREE O3 N1_$1 FREE O4 O4_$1 FREE O4 O3_$1 list 4 fmap 2 acta OMIT -1 2 0 OMIT 0 1 0 REM REM REM WGHT 0.025900 41.504501 FVAR 0.17053 GD1 4 0.333333 0.666667 0.750000 10.16667 0.01209 0.01209 = 0.01004 0.00000 0.00000 0.00604 GD2 4 0.126883 0.523037 0.583594 11.00000 0.01094 0.01458 = 0.01740 -0.00205 0.00024 0.00555 PART 1 O1 6 -0.075611 0.373387 0.517781 10.50000 0.01370 0.01685 = 0.02458 0.00119 0.00042 0.00664 O2 6 -0.216614 0.172135 0.490388 10.50000 0.02249 0.01692 = 0.03822 0.00005 -0.01527 0.00438 O3 6 0.012925 0.368384 0.828312 10.50000 0.01639 0.02311 = 0.00976 -0.00127 -0.00338 0.00300 O4 6 0.104284 0.494066 0.730146 10.50000 0.01542 0.01737 = 0.02404 0.00615 0.00362 0.00736 PART 0 O5 6 0.333333 0.666667 0.532046 10.33333 0.01577 0.01577 = 0.01493 0.00000 0.00000 0.00788 AFIX 3 H5 2 0.333333 0.666667 0.484876 10.33333 -1.20000 AFIX 0 O6 6 0.225021 0.708566 0.652384 11.00000 0.01744 0.01628 = 0.01378 -0.00024 0.00109 0.01059 AFIX 3 H6 2 0.183121 0.739696 0.671294 11.00000 -1.20000 AFIX 0 O7 6 -0.048915 0.551499 0.630320 11.00000 0.01992 0.03558 = 0.03551 -0.00181 -0.00054 0.01524 AFIX 3 H7A 2 -0.114275 0.475339 0.638220 11.00000 -1.50000 H7B 2 -0.075425 0.583359 0.595460 11.00000 -1.50000 AFIX 0 PART 1 N1 5 0.013082 0.293535 0.636880 10.50000 0.01858 0.01587 = 0.01655 -0.00285 -0.00118 0.00994 AFIX 13 H1 2 0.091061 0.287699 0.646013 10.50000 -1.20000 AFIX 0 C1 1 -0.123926 0.254500 0.525799 10.50000 0.01851 0.02004 = 0.02342 -0.00066 -0.00350 0.00623 C2 1 -0.069099 0.199363 0.582898 10.50000 0.01874 0.01970 = 0.01260 -0.00646 -0.01034 0.01080 AFIX 23 H2A 2 -0.139936 0.127400 0.609219 10.50000 -1.20000 H2B 2 -0.020372 0.166427 0.556279 10.50000 -1.20000 AFIX 0 C3 1 -0.054685 0.283345 0.707871 10.50000 0.01481 0.01550 = 0.02048 -0.00090 -0.00155 0.00036 AFIX 3 H3A 2 -0.134605 0.283595 0.698041 10.50000 -1.20000 H3B 2 -0.073926 0.204285 0.734181 10.50000 -1.20000 AFIX 0 C4 1 0.026554 0.387520 0.750000 10.50000 0.01472 0.01968 = 0.04672 0.00000 0.00000 0.01367 PART 0 CL1 3 -0.333333 0.333333 0.650344 10.16667 0.04441 0.04441 = 0.08334 0.00000 0.00000 0.02220 PART 1 CL2 3 0.225278 0.271079 0.750000 10.40000 0.06155 0.05375 = 0.08539 0.00000 0.00000 0.03592 PART 0 PART 2 CL3 3 0.241149 0.265731 0.671425 10.10000 0.11127 0.05812 = 0.06687 0.00359 -0.05089 0.04233 O1A 6 -0.075611 0.373387 0.517781 10.50000 0.01370 0.01685 = 0.02458 0.00119 0.00042 0.00664 O2A 6 -0.216614 0.172135 0.490388 10.50000 0.02249 0.01692 = 0.03822 0.00005 -0.01527 0.00438 C1A 1 -0.123926 0.254500 0.525799 10.50000 0.01851 0.02004 = 0.02342 -0.00066 -0.00350 0.00623 AFIX 43 H1A 2 -0.086510 0.225987 0.561622 10.50000 -1.20000 AFIX 0 HKLF 4 REM gd7_0m_a.res in P6(3)/m REM R1 = 0.0327 for 1561 Fo > 4sig(Fo) and 0.0415 for all 1829 data REM 129 parameters refined using 8 restraints END WGHT 0.0259 41.4809 REM Highest difference peak 1.668, deepest hole -1.958, 1-sigma level 0.250 Q1 1 0.1892 0.2421 0.6918 11.00000 0.05 1.67 Q2 1 -0.0169 0.0425 0.6392 11.00000 0.05 1.65 Q3 1 -0.0826 0.6225 0.6518 11.00000 0.05 1.63 Q4 1 -0.2987 0.2980 0.6321 11.00000 0.05 1.54 Q5 1 0.0000 0.0000 0.6618 10.33333 0.05 1.49 Q6 1 -0.2697 0.3727 0.7500 10.50000 0.05 1.33 Q7 1 -0.3333 0.3333 0.7032 10.33333 0.05 0.98 Q8 1 0.2365 0.2770 0.6407 11.00000 0.05 0.96 Q9 1 0.3192 0.3566 0.7500 10.50000 0.05 0.92 Q10 1 -0.1198 0.4911 0.7500 10.50000 0.05 0.84 Q11 1 0.1907 0.1882 0.6613 11.00000 0.05 0.82 Q12 1 0.1371 0.6056 0.7500 10.50000 0.05 0.78 Q13 1 -0.2810 0.4253 0.7500 10.50000 0.05 0.74 Q14 1 0.0279 0.0854 0.5072 11.00000 0.05 0.74 Q15 1 0.1439 0.3626 0.7500 10.50000 0.05 0.73 Q16 1 0.3223 0.2773 0.7500 10.50000 0.05 0.72 Q17 1 0.3954 0.3138 0.7500 10.50000 0.05 0.69 Q18 1 -0.1369 0.5201 0.6569 11.00000 0.05 0.68 Q19 1 0.3849 0.5995 0.7500 10.50000 0.05 0.67 Q20 1 -0.3987 0.3787 0.6743 11.00000 0.05 0.67 ; _shelx_res_checksum 73413 _shelx_hkl_file ; -1 0 0 3431.76 84.99 1 0 0 3114.39 83.19 -2 0 0 1207.48 40.70 -2 0 0 1194.98 42.90 2 0 0 1186.48 42.30 2 0 0 1240.98 41.10 -3 0 0 13.40 6.00 -3 0 0 16.80 5.60 3 0 0 15.00 5.20 3 0 0 8.90 4.00 -4 0 0 1710.33 63.89 4 0 0 1619.24 66.49 4 0 0 1799.42 65.19 -5 0 0 303.37 25.60 5 0 0 298.07 25.40 5 0 0 346.07 28.70 -6 0 0 132.59 21.40 6 0 0 161.48 20.10 6 0 0 148.19 25.00 -7 0 0 46.00 13.10 7 0 0 44.10 12.60 7 0 0 17.40 10.10 8 0 0 1888.51 88.99 8 0 0 1851.91 91.49 -9 0 0 -1.00 9.80 9 0 0 24.20 14.80 9 0 0 25.00 11.00 10 0 0 177.88 32.00 11 0 0 884.51 65.79 12 0 0 266.17 44.50 13 0 0 -24.10 12.30 14 -1 0 247.38 45.80 13 -1 0 88.69 25.70 12 -1 0 1634.74 95.89 11 -1 0 22.90 14.30 9 -1 0 1489.15 82.79 9 -1 0 1466.15 78.29 -9 1 0 1360.36 75.79 8 -1 0 14.50 9.60 8 -1 0 6.50 8.40 -8 1 0 22.30 9.70 7 -1 0 39.30 13.40 7 -1 0 68.79 15.80 -7 1 0 90.99 18.00 6 -1 0 1910.61 76.09 6 -1 0 1798.42 80.09 -6 1 0 1817.22 74.89 5 -1 0 6666.33 183.98 5 -1 0 6991.00 198.48 -5 1 0 6693.03 188.78 4 -1 0 56.19 10.20 4 -1 0 68.89 13.10 -4 1 0 68.89 11.80 -4 1 0 50.59 11.60 3 -1 0 179.88 14.20 3 -1 0 204.88 17.10 -3 1 0 218.58 17.70 -3 1 0 238.18 16.20 2 -1 0 289.87 16.50 2 -1 0 289.07 14.90 -2 1 0 254.37 14.10 -2 1 0 285.87 16.70 -1 -1 0 298.57 15.60 -1 -1 0 261.07 13.90 1 1 0 274.27 15.30 1 1 0 292.07 14.30 -2 -1 0 2498.35 74.19 -2 -1 0 2527.85 74.29 2 1 0 2361.96 73.39 2 1 0 2312.37 72.29 -3 -1 0 7648.03 198.58 3 1 0 8123.49 200.78 3 1 0 7245.18 198.18 -4 -1 0 55.99 13.00 4 1 0 41.40 10.80 4 1 0 27.50 8.80 -5 -1 0 4039.90 128.89 5 1 0 3881.21 129.89 5 1 0 3971.80 128.99 -6 -1 0 2106.69 86.09 6 1 0 1972.30 84.89 6 1 0 1843.62 84.69 -7 -1 0 24.60 11.00 7 1 0 19.60 10.90 7 1 0 21.30 10.30 -8 -1 0 936.61 60.89 8 1 0 962.30 62.09 8 1 0 987.30 99.69 9 1 0 390.36 41.40 10 1 0 274.97 34.90 11 1 0 483.65 49.50 12 1 0 129.79 30.40 13 1 0 992.10 79.49 14 -2 0 283.47 45.60 13 -2 0 -7.20 13.60 12 -2 0 558.64 53.09 11 -2 0 129.19 28.30 10 -2 0 6.00 9.20 9 -2 0 1245.98 68.99 9 -2 0 1324.67 76.09 -9 2 0 1148.89 66.99 8 -2 0 987.90 62.39 8 -2 0 1082.39 59.19 -8 2 0 997.20 57.79 7 -2 0 7177.98 211.98 7 -2 0 6643.94 197.88 -7 2 0 7054.79 201.18 6 -2 0 4590.34 137.09 6 -2 0 4389.76 144.39 -6 2 0 4457.05 136.69 5 -2 0 978.60 49.99 5 -2 0 980.30 45.00 -5 2 0 975.80 45.20 -5 2 0 913.21 49.40 4 -2 0 3.10 3.00 4 -2 0 6.00 4.70 -4 2 0 0.40 3.40 -4 2 0 14.40 5.10 3 -2 0 2483.45 75.89 3 -2 0 2338.37 71.29 -3 2 0 2477.65 72.79 -3 2 0 2423.66 76.09 2 -2 0 1264.17 41.30 2 -2 0 1205.58 39.80 -2 2 0 1230.18 40.50 -2 2 0 1240.88 41.30 1 -2 0 270.07 9.80 0 2 0 1036.90 26.90 -1 -2 0 196.38 14.80 1 2 0 177.38 11.80 -2 -2 0 4.20 4.00 2 2 0 4.10 3.40 2 2 0 5.80 3.80 -3 -2 0 307.37 24.10 3 2 0 330.57 24.00 3 2 0 293.37 24.10 -4 -2 0 2070.89 80.19 4 2 0 2087.39 81.99 4 2 0 2000.40 78.19 -5 -2 0 675.23 43.60 5 2 0 651.03 43.30 5 2 0 731.13 46.30 -6 -2 0 2436.76 100.09 6 2 0 2533.25 101.39 6 2 0 2397.96 100.99 -7 -2 0 480.95 41.20 7 2 0 528.15 43.20 7 2 0 450.05 41.50 8 2 0 5677.73 194.28 8 2 0 5675.43 193.68 9 2 0 595.74 52.59 10 2 0 22.70 13.90 11 2 0 -16.50 11.10 12 2 0 386.76 48.80 14 -3 0 307.27 60.19 13 -3 0 391.96 43.80 12 -3 0 3777.22 153.58 11 -3 0 252.67 31.20 10 -3 0 58.69 16.60 10 -3 0 54.89 18.20 -10 3 0 75.99 19.50 9 -3 0 3.90 6.20 -9 3 0 25.90 13.60 8 -3 0 1137.29 65.89 8 -3 0 967.60 55.29 -8 3 0 1046.70 58.49 7 -3 0 504.75 40.00 7 -3 0 477.75 34.50 -7 3 0 490.35 35.60 6 -3 0 3666.73 124.29 -6 3 0 3692.93 117.59 5 -3 0 322.47 23.60 5 -3 0 268.07 23.80 -5 3 0 320.57 24.10 4 -3 0 8037.00 206.28 4 -3 0 7909.41 202.28 -4 3 0 7952.80 207.78 -4 3 0 7881.31 203.38 3 -3 0 11.30 4.30 3 -3 0 16.60 5.50 -3 3 0 16.60 5.40 -3 3 0 20.40 5.70 2 -3 0 205.98 11.80 2 -3 0 208.48 15.90 0 3 0 13.50 2.50 -1 -3 0 68.59 11.70 1 3 0 61.59 7.10 -2 -3 0 998.00 46.30 2 3 0 900.31 38.90 -3 -3 0 4032.30 123.29 3 3 0 3557.74 113.29 -4 -3 0 614.94 40.90 4 3 0 587.64 46.80 4 3 0 608.84 41.30 -5 -3 0 422.36 35.20 5 3 0 408.56 35.40 5 3 0 412.86 33.70 -6 -3 0 416.96 44.20 6 3 0 388.56 37.00 6 3 0 404.46 35.40 -7 -3 0 1303.67 74.89 7 3 0 1372.46 75.49 7 3 0 1373.86 78.39 8 3 0 980.20 67.79 8 3 0 907.91 61.89 9 3 0 469.15 48.90 10 3 0 643.54 58.79 15 -4 0 38.40 20.90 14 -4 0 208.88 38.00 13 -4 0 1061.19 73.59 12 -4 0 1105.09 72.79 11 -4 0 587.14 49.00 10 -4 0 843.62 61.09 10 -4 0 868.31 57.19 -10 4 0 841.52 57.39 9 -4 0 2988.10 121.89 9 -4 0 2779.92 109.89 -9 4 0 2772.52 112.49 8 -4 0 55.39 16.40 8 -4 0 54.99 14.20 -8 4 0 61.79 14.80 7 -4 0 617.54 43.70 7 -4 0 613.74 39.30 -7 4 0 623.54 40.60 6 -4 0 2036.00 77.89 6 -4 0 2102.79 83.69 -6 4 0 2219.28 82.19 5 -4 0 20.70 7.30 5 -4 0 42.00 10.60 -5 4 0 38.50 10.20 4 -4 0 1730.63 63.79 4 -4 0 1722.63 61.59 -4 4 0 1702.03 64.39 3 -4 0 70.99 8.20 3 -4 0 62.19 11.30 2 -4 0 8.40 2.60 0 4 0 1710.33 43.70 -1 -4 0 6654.83 183.18 1 4 0 6387.16 159.68 -2 -4 0 4477.45 136.99 2 4 0 4414.16 122.59 -3 -4 0 469.75 35.10 3 4 0 498.55 31.30 -4 -4 0 41.20 13.90 4 4 0 60.69 13.70 -5 -4 0 1532.55 77.49 5 4 0 1469.45 70.49 -6 -4 0 594.64 46.80 6 4 0 578.54 43.80 6 4 0 527.55 46.10 7 4 0 961.70 62.09 7 4 0 957.60 71.09 8 4 0 9.10 13.00 8 4 0 24.90 13.90 9 4 0 54.59 20.80 15 -5 0 39.70 22.10 14 -5 0 9.90 9.20 13 -5 0 1187.38 77.79 12 -5 0 11.80 12.60 10 -5 0 385.06 37.20 10 -5 0 474.45 44.00 -10 5 0 423.16 40.10 9 -5 0 1347.17 70.19 9 -5 0 1470.35 78.19 -9 5 0 1500.35 76.49 8 -5 0 410.16 33.80 8 -5 0 404.16 36.50 -8 5 0 429.06 35.30 7 -5 0 637.64 43.20 7 -5 0 623.14 40.30 -7 5 0 674.73 43.70 6 -5 0 3744.53 124.29 6 -5 0 3961.70 124.09 -6 5 0 3940.71 126.69 5 -5 0 277.87 23.90 5 -5 0 305.37 23.60 -5 5 0 279.67 24.40 4 -5 0 6881.11 189.48 4 -5 0 7184.28 178.98 -4 5 0 6831.32 192.28 3 -5 0 975.70 34.20 3 -5 0 974.40 47.50 2 -5 0 290.27 9.80 0 5 0 291.87 11.10 -1 -5 0 1770.62 72.79 1 5 0 1755.92 53.99 -2 -5 0 7264.37 212.28 2 5 0 7765.92 193.28 -3 -5 0 1023.30 57.39 3 5 0 975.90 46.70 -4 -5 0 3222.08 122.99 4 5 0 3239.28 110.59 -5 -5 0 409.26 40.10 5 5 0 431.56 34.60 6 5 0 62.09 16.80 7 5 0 821.72 58.19 15 -6 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9.90 5.80 3 -4 9 16.40 5.80 -4 4 -9 1189.28 50.99 4 -4 9 1216.98 49.20 4 -4 9 1220.68 58.39 -5 4 -9 194.18 19.80 5 -4 9 174.68 18.00 -6 4 -9 1805.42 74.09 6 -4 9 1864.11 73.19 -7 4 -9 20.50 8.00 7 -4 9 -0.30 5.10 -8 4 -9 223.68 25.30 8 -4 9 198.08 23.50 -9 4 -9 101.09 21.90 9 -4 9 89.49 21.20 10 -4 9 2284.77 103.79 11 -4 9 85.19 23.80 12 -4 9 868.71 65.69 13 -4 9 571.74 56.89 14 -4 9 8.40 13.50 -10 -3 9 1261.37 87.19 -9 -3 9 11.20 18.20 -8 -3 9 613.94 54.79 -7 -3 9 416.76 39.30 -7 -3 9 435.16 42.80 6 3 -9 -14.80 8.10 -6 -3 9 5.40 7.50 -6 -3 9 28.20 11.90 5 3 -9 1570.44 77.19 -5 -3 9 1608.34 73.89 -5 -3 9 1702.33 80.99 4 3 -9 14.80 7.60 -4 -3 9 4.60 6.60 -4 -3 9 4.30 7.30 3 3 -9 4.50 5.80 -3 -3 9 23.10 8.30 -3 -3 9 14.80 7.20 2 3 -9 995.10 50.39 -2 -3 9 973.90 50.29 -2 -3 9 973.70 43.80 1 3 -9 20.20 8.80 -1 -3 9 22.80 6.70 -1 -3 9 11.80 6.50 0 3 -9 3828.32 119.69 0 -3 9 3810.52 119.49 0 -3 9 3839.92 102.19 -1 3 -9 6515.35 179.08 1 -3 9 6523.35 157.28 1 -3 9 6089.69 178.88 2 -3 9 1821.82 55.99 2 -3 9 1854.71 72.09 -3 3 -9 3702.23 106.49 3 -3 9 3879.51 122.59 3 -3 9 3903.11 105.89 -4 3 -9 123.29 13.80 4 -3 9 121.09 13.20 4 -3 9 98.79 17.80 -5 3 -9 1090.99 51.79 5 -3 9 1070.99 48.80 -6 3 -9 9.80 6.50 6 -3 9 1.80 5.00 -7 3 -9 505.05 36.70 7 -3 9 466.45 35.90 -8 3 -9 62.59 15.80 8 -3 9 49.60 14.10 -9 3 -9 191.18 31.50 9 -3 9 287.97 31.70 10 -3 9 298.67 36.60 11 -3 9 273.87 41.50 12 -3 9 24.40 16.20 13 -3 9 63.69 23.50 11 2 -9 335.67 41.80 -11 -2 9 324.57 50.79 10 2 -9 30.00 15.50 -10 -2 9 67.79 21.30 9 2 -9 608.84 51.29 -9 -2 9 656.83 58.39 8 2 -9 7.40 7.60 -8 -2 9 33.80 12.80 -8 -2 9 -2.90 9.60 7 2 -9 66.89 17.40 7 2 -9 52.39 16.40 -7 -2 9 18.20 14.20 6 2 -9 -7.40 4.00 6 2 -9 2.20 8.10 -6 -2 9 0.30 7.50 -6 -2 9 -9.50 5.90 5 2 -9 3070.79 117.79 5 2 -9 3258.77 111.39 -5 -2 9 3203.48 110.59 -5 -2 9 3242.28 121.49 4 2 -9 1844.02 72.49 4 2 -9 1955.50 82.79 -4 -2 9 1890.81 72.49 -4 -2 9 1921.11 81.99 3 2 -9 1139.19 56.39 -3 -2 9 1076.19 46.10 -3 -2 9 1015.90 53.99 2 2 -9 1994.90 77.99 -2 -2 9 2024.60 63.99 -2 -2 9 1956.00 77.69 1 2 -9 1823.92 71.89 -1 -2 9 1795.52 53.69 -1 -2 9 1884.71 72.79 0 2 -9 26.10 9.60 0 -2 9 24.10 4.00 0 -2 9 24.00 4.10 0 -2 9 18.70 7.70 -1 2 -9 380.06 28.10 1 -2 9 363.96 14.70 1 -2 9 392.36 28.90 -2 2 -9 25.80 5.20 2 -2 9 24.50 5.10 2 -2 9 21.90 8.30 -3 2 -9 6419.26 163.68 3 -2 9 6504.15 163.98 3 -2 9 6458.55 184.28 -4 2 -9 1982.00 68.89 4 -2 9 2090.69 70.39 -5 2 -9 964.00 46.70 5 -2 9 1063.29 49.40 -6 2 -9 1844.32 74.39 6 -2 9 1771.72 74.09 -7 2 -9 1.90 5.70 7 -2 9 16.40 8.20 -8 2 -9 284.37 29.70 8 -2 9 233.68 28.00 -9 2 -9 239.28 29.20 9 -2 9 210.88 33.40 10 -2 9 824.72 59.59 11 -2 9 -14.00 8.90 12 -2 9 34.30 17.70 13 -2 9 14.80 12.90 12 1 -9 108.09 28.90 -12 -1 9 179.48 37.30 11 1 -9 195.98 38.00 -11 -1 9 151.88 32.40 10 1 -9 260.57 40.20 -10 -1 9 318.17 40.60 9 1 -9 272.17 39.40 -9 -1 9 248.98 41.00 8 1 -9 10.60 9.50 -8 -1 9 24.40 11.60 7 1 -9 219.48 26.70 7 1 -9 216.38 27.70 -7 -1 9 228.78 26.50 -7 -1 9 215.88 34.60 6 1 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1863.31 108.59 10 0 -9 107.59 25.00 -10 0 9 103.39 29.10 9 0 -9 686.23 50.99 -9 0 9 523.75 44.50 -9 0 9 574.24 52.69 8 0 -9 192.38 24.00 -8 0 9 206.48 34.10 -8 0 9 174.08 27.50 7 0 -9 1159.58 69.69 7 0 -9 1177.08 61.79 -7 0 9 1200.08 61.89 -7 0 9 1419.26 76.89 6 0 -9 536.05 42.60 6 0 -9 661.63 41.00 -6 0 9 666.33 48.10 -6 0 9 662.83 39.90 5 0 -9 25.60 8.30 5 0 -9 4.90 5.80 -5 0 9 -7.00 4.50 -5 0 9 10.70 6.10 4 0 -9 1290.67 50.29 4 0 -9 1240.18 61.49 -4 0 9 1165.08 60.09 -4 0 9 1258.57 48.10 3 0 -9 3588.94 100.89 3 0 -9 3749.02 122.59 -3 0 9 3748.62 100.09 -3 0 9 3910.81 124.39 2 0 -9 29.50 4.70 2 0 -9 28.20 8.70 -2 0 9 24.10 9.10 -2 0 9 22.90 4.10 1 0 -9 793.82 42.70 -1 0 9 799.52 43.10 0 0 -9 0.20 3.30 0 0 9 2.60 3.30 -1 0 -9 819.02 26.50 1 0 9 825.52 43.90 -2 0 -9 28.50 6.30 2 0 9 33.80 6.90 2 0 9 35.10 10.40 -3 0 -9 3834.72 109.69 3 0 9 3857.61 125.69 3 0 9 3711.33 110.59 4 0 9 1255.27 55.29 -5 0 -9 20.50 8.10 5 0 9 11.40 6.20 -6 0 -9 618.04 42.60 6 0 9 657.83 44.40 -7 0 -9 1276.07 67.89 7 0 9 1220.18 67.19 -8 0 -9 206.98 32.80 8 0 9 247.58 30.60 9 0 9 593.74 53.29 10 0 9 154.88 31.30 11 0 9 1788.92 100.79 13 -1 -9 562.64 58.89 -13 1 9 637.74 65.89 12 -1 -9 34.30 19.30 -12 1 9 27.50 12.80 11 -1 -9 376.96 40.50 -11 1 9 366.46 44.10 10 -1 -9 299.67 36.90 -10 1 9 294.67 46.00 9 -1 -9 3029.50 122.29 -9 1 9 3253.27 125.99 -9 1 9 3266.77 139.49 8 -1 -9 1889.51 84.39 -8 1 9 1921.11 95.49 -8 1 9 1750.72 81.89 7 -1 -9 -1.40 7.80 7 -1 -9 -2.00 7.00 -7 1 9 -3.50 7.20 -7 1 9 13.40 10.10 6 -1 -9 1080.79 61.49 6 -1 -9 1054.49 52.09 -6 1 9 1098.29 51.99 -6 1 9 1047.30 61.89 5 -1 -9 64.89 15.80 5 -1 -9 48.90 10.60 -5 1 9 61.89 11.40 -5 1 9 39.90 13.40 4 -1 -9 14.90 5.40 4 -1 -9 14.20 8.20 -4 1 9 13.30 5.00 -4 1 9 19.30 8.60 3 -1 -9 1816.52 55.29 3 -1 -9 1795.02 73.99 -3 1 9 1841.22 74.99 -3 1 9 1805.32 55.89 2 -1 -9 394.56 28.90 2 -1 -9 314.17 14.20 -2 1 9 336.47 27.20 1 -1 -9 890.01 24.30 1 -1 -9 739.23 41.50 -1 1 9 850.21 44.60 0 -1 -9 822.62 43.50 0 -1 -9 807.32 27.50 0 1 9 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-2 -9 1989.00 80.89 -4 2 9 2005.70 82.09 -4 2 9 2056.09 67.39 3 -2 -9 6504.45 163.28 3 -2 -9 6600.74 186.98 -3 2 9 6711.13 188.58 2 -2 -9 37.80 10.30 2 -2 -9 35.30 6.20 -2 2 9 38.50 10.70 1 -2 -9 354.36 26.90 1 -2 -9 363.46 18.80 -1 2 9 356.36 27.50 0 -2 -9 9.20 6.30 0 -2 -9 22.40 5.90 0 2 9 26.60 9.20 -1 -2 -9 1884.01 64.09 1 2 9 1945.21 75.39 -2 -2 -9 2169.18 76.39 2 2 9 2161.48 83.49 -3 -2 -9 1147.79 53.79 3 2 9 1134.49 58.69 -4 -2 -9 1803.42 76.79 4 2 9 1852.71 78.69 -5 -2 -9 2959.10 111.49 5 2 9 3034.00 114.29 -6 -2 -9 5.90 8.50 6 2 9 13.50 9.60 -7 -2 -9 6.00 10.70 7 2 9 22.80 13.10 8 2 9 1.70 9.60 9 2 9 615.14 55.29 10 2 9 31.90 17.60 11 2 9 292.57 49.40 13 -3 -9 92.09 23.80 -13 3 9 106.99 29.50 12 -3 -9 -9.40 8.80 -12 3 9 6.70 10.20 11 -3 -9 247.08 36.80 -11 3 9 212.18 40.70 10 -3 -9 434.36 39.20 -10 3 9 296.97 38.20 -10 3 9 314.27 34.10 9 -3 -9 243.28 27.70 -9 3 9 241.08 39.90 8 -3 -9 55.99 13.80 8 -3 -9 54.09 15.70 -8 3 9 58.69 15.10 -8 3 9 51.89 16.80 7 -3 -9 420.56 41.50 7 -3 -9 508.55 34.90 -7 3 9 539.95 43.80 -7 3 9 517.55 35.90 6 -3 -9 19.70 8.30 6 -3 -9 4.90 7.00 -6 3 9 16.70 7.60 -6 3 9 9.20 5.60 5 -3 -9 1132.89 59.29 5 -3 -9 1148.39 48.70 -5 3 9 1181.68 51.29 -5 3 9 1088.29 58.89 4 -3 -9 118.39 12.60 4 -3 -9 132.19 20.70 -4 3 9 116.89 14.30 -4 3 9 130.69 20.80 3 -3 -9 4020.10 127.69 3 -3 -9 4051.99 111.99 -3 3 9 4142.69 129.89 2 -3 -9 1816.82 60.29 2 -3 -9 1832.72 71.39 -2 3 9 1772.72 71.79 1 -3 -9 6829.62 183.88 -1 3 9 6393.56 183.58 0 -3 -9 3802.82 110.29 0 3 9 3859.41 121.29 -1 -3 -9 2.40 5.60 1 3 9 7.20 3.90 -2 -3 -9 932.91 47.50 2 3 9 902.61 49.30 -3 -3 -9 19.30 8.40 3 3 9 24.90 9.60 -4 -3 -9 7.70 7.30 -5 -3 -9 1635.44 79.99 -6 -3 -9 -7.80 8.50 8 3 9 561.34 53.19 9 3 9 42.30 17.70 14 -4 -9 11.60 24.30 -14 4 9 2.50 20.60 13 -4 -9 668.23 57.89 12 -4 -9 891.21 64.99 -12 4 9 833.92 70.89 11 -4 -9 98.69 21.60 -11 4 9 108.09 26.70 10 -4 -9 2331.37 99.79 -10 4 9 1932.21 95.59 -10 4 9 2273.97 113.99 9 -4 -9 127.59 22.70 -9 4 9 85.99 18.80 -9 4 9 94.89 23.30 8 -4 -9 208.18 33.40 8 -4 -9 228.68 24.50 -8 4 9 171.48 26.00 -8 4 9 172.78 29.60 7 -4 -9 -9.60 4.10 7 -4 -9 -0.40 5.10 -7 4 9 10.30 9.50 -7 4 9 14.50 7.90 6 -4 -9 1839.52 70.49 6 -4 -9 1707.53 78.69 -6 4 9 1740.83 72.09 -6 4 9 1789.92 81.69 5 -4 -9 169.88 20.30 5 -4 -9 189.18 18.50 -5 4 9 174.28 19.60 -5 4 9 179.88 21.60 4 -4 -9 1287.27 59.79 4 -4 -9 1288.67 51.99 -4 4 9 1148.79 58.19 3 -4 -9 14.50 5.60 3 -4 -9 19.40 6.70 -3 4 9 15.80 7.30 2 -4 -9 2010.00 76.09 2 -4 -9 2058.09 72.89 -2 4 9 2021.20 78.09 1 -4 -9 100.39 16.00 -1 4 9 107.69 17.30 0 -4 -9 1275.17 57.09 0 4 9 1241.18 56.99 -1 -4 -9 51.29 11.70 1 4 9 68.49 14.50 -2 -4 -9 1784.22 76.29 2 4 9 1952.80 78.49 -3 -4 -9 585.44 41.70 3 4 9 557.44 40.30 -4 -4 -9 225.28 27.70 -5 -4 -9 2944.21 119.69 14 -5 -9 70.59 21.40 -14 5 9 17.20 17.40 13 -5 -9 29.80 13.40 -13 5 9 27.20 17.80 12 -5 -9 32.40 13.80 -12 5 9 55.29 20.10 11 -5 -9 152.38 28.40 -11 5 9 79.29 23.60 10 -5 -9 1909.71 88.59 -10 5 9 1730.53 87.69 -10 5 9 1821.52 99.79 9 -5 -9 3046.30 112.99 -9 5 9 2708.43 128.89 -9 5 9 2896.91 125.19 8 -5 -9 1724.13 74.79 8 -5 -9 1495.15 79.39 -8 5 9 1611.84 84.49 -8 5 9 1505.45 74.09 7 -5 -9 3045.70 116.09 7 -5 -9 2917.51 103.99 -7 5 9 2878.51 117.09 -7 5 9 3128.89 111.19 6 -5 -9 209.68 21.60 6 -5 -9 196.78 23.80 -6 5 9 197.48 24.00 -6 5 9 218.88 23.50 5 -5 -9 7.00 5.90 5 -5 -9 15.20 8.30 -5 5 9 4.70 6.10 4 -5 -9 67.19 13.80 4 -5 -9 79.79 14.80 -4 5 9 62.49 14.20 3 -5 -9 1007.00 49.10 3 -5 -9 1011.70 49.99 -3 5 9 1066.59 52.59 2 -5 -9 1136.49 52.39 -2 5 9 1120.49 53.79 -1 5 9 183.58 20.00 0 -5 -9 11.10 5.90 0 5 9 3.50 3.80 -1 -5 -9 1043.90 55.79 1 5 9 1198.08 56.19 -2 -5 -9 22.40 9.10 2 5 9 20.70 8.20 -3 -5 -9 40.30 14.30 3 5 9 68.49 15.80 -4 -5 -9 132.69 24.60 4 5 9 72.89 17.70 14 -6 -9 161.68 31.70 -14 6 9 152.88 39.70 13 -6 -9 413.86 43.40 -13 6 9 340.97 54.29 12 -6 -9 373.16 38.60 -12 6 9 306.97 49.80 11 -6 -9 555.64 45.50 -11 6 9 470.65 49.30 10 -6 -9 11.10 9.60 -10 6 9 31.00 15.30 -10 6 9 -2.30 9.90 9 -6 -9 6.20 7.40 -9 6 9 -10.90 5.60 -9 6 9 -7.20 5.20 8 -6 -9 -12.40 7.30 8 -6 -9 8.20 6.90 -8 6 9 -1.70 8.50 -8 6 9 19.00 10.80 7 -6 -9 3317.57 115.69 7 -6 -9 3272.67 121.99 -7 6 9 3334.87 126.89 -7 6 9 3321.97 122.19 6 -6 -9 727.33 43.10 6 -6 -9 673.13 44.70 -6 6 9 624.64 44.30 5 -6 -9 1061.29 54.99 5 -6 -9 1130.09 55.49 -5 6 9 1056.49 56.69 4 -6 -9 1822.62 74.09 4 -6 -9 1828.12 75.59 -4 6 9 1862.51 76.49 3 -6 -9 8.50 5.20 3 -6 -9 4.40 5.60 -3 6 9 10.70 6.40 2 -6 -9 1877.61 72.19 -2 6 9 1859.71 73.49 -1 6 9 222.88 21.60 0 -6 -9 614.94 41.30 0 6 9 612.34 37.70 -1 -6 -9 17.90 10.90 1 6 9 14.50 7.20 -2 -6 -9 265.17 44.00 2 6 9 287.17 27.00 -3 -6 -9 267.67 30.50 3 6 9 273.37 27.70 4 6 9 2475.45 102.89 14 -7 -9 278.47 44.60 -14 7 9 268.97 51.79 13 -7 -9 56.89 17.90 -13 7 9 21.90 18.80 12 -7 -9 821.42 59.79 -12 7 9 858.51 70.19 11 -7 -9 9.80 10.00 -11 7 9 12.70 9.80 10 -7 -9 461.25 40.10 -10 7 9 451.65 46.20 9 -7 -9 54.29 15.90 9 -7 -9 49.70 15.00 -9 7 9 11.20 11.20 -9 7 9 39.20 15.20 8 -7 -9 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36.40 -8 -2 10 186.88 29.60 7 2 -10 65.89 17.00 -7 -2 10 41.10 15.10 -7 -2 10 33.10 15.30 6 2 -10 934.31 59.59 6 2 -10 897.21 52.89 -6 -2 10 881.81 52.29 -6 -2 10 909.11 59.69 5 2 -10 870.01 66.99 5 2 -10 905.91 49.70 -5 -2 10 845.42 47.70 -5 -2 10 847.82 55.19 4 2 -10 8.90 6.80 -4 -2 10 -1.00 6.20 -4 -2 10 11.30 5.90 3 2 -10 131.39 22.00 -3 -2 10 120.69 21.40 -3 -2 10 129.89 14.20 2 2 -10 413.46 32.00 -2 -2 10 392.76 31.60 -2 -2 10 426.56 22.40 1 2 -10 402.06 31.10 -1 -2 10 467.35 33.20 -1 -2 10 445.46 18.90 0 2 -10 590.24 37.40 0 -2 10 563.84 17.10 0 -2 10 560.64 16.90 0 -2 10 668.73 39.80 -1 2 -10 307.17 26.70 1 -2 10 364.06 12.90 1 -2 10 338.37 28.00 2 -2 10 626.74 39.60 2 -2 10 650.63 25.20 -3 2 -10 41.40 7.80 3 -2 10 46.40 8.70 3 -2 10 37.10 11.40 -4 2 -10 393.36 25.10 4 -2 10 435.76 34.70 4 -2 10 420.66 26.40 -5 2 -10 93.99 15.20 5 -2 10 73.79 15.20 -6 2 -10 35.90 11.90 6 -2 10 47.60 12.70 -7 2 -10 76.29 16.90 7 -2 10 77.29 17.60 -8 2 -10 -0.30 8.30 8 -2 10 -13.10 5.30 -9 2 -10 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3 4 12 590.14 45.20 -4 -4 -12 -3.70 10.90 4 4 12 16.80 10.40 -5 -4 -12 646.44 49.90 5 4 12 698.63 53.89 6 4 12 190.48 33.80 13 -5 -12 772.42 62.39 12 -5 -12 43.70 16.30 -12 5 12 8.00 15.60 11 -5 -12 237.98 35.80 -11 5 12 178.18 37.50 10 -5 -12 193.28 29.50 -10 5 12 150.58 27.50 -10 5 12 164.98 32.90 9 -5 -12 555.34 41.60 -9 5 12 574.94 52.79 8 -5 -12 56.89 15.20 -8 5 12 48.90 13.50 -8 5 12 40.80 17.00 7 -5 -12 493.35 53.69 7 -5 -12 644.54 40.00 -7 5 12 602.04 42.70 -7 5 12 649.93 50.79 6 -5 -12 1842.62 86.69 6 -5 -12 1761.42 70.69 -6 5 12 1788.22 87.69 5 -5 -12 169.98 27.00 5 -5 -12 121.89 22.30 -5 5 12 156.88 26.80 4 -5 -12 1913.01 72.59 4 -5 -12 1946.01 84.59 -4 5 12 1947.31 87.19 3 -5 -12 163.28 25.30 3 -5 -12 177.88 18.60 -3 5 12 146.49 24.40 2 -5 -12 259.97 27.00 2 -5 -12 308.17 25.90 -2 5 12 291.37 28.30 1 -5 -12 27.60 7.90 -1 5 12 38.70 11.90 0 -5 -12 138.99 17.40 0 5 12 130.09 23.70 -1 -5 -12 760.42 45.60 1 5 12 651.73 46.00 -2 -5 -12 3459.75 125.79 2 5 12 3561.54 129.19 3 5 12 279.47 31.00 -4 -5 -12 1970.70 93.29 4 5 12 1888.71 92.19 5 5 12 214.58 35.30 6 5 12 -12.90 9.90 7 5 12 266.17 41.40 8 5 12 67.49 22.80 13 -6 -12 170.58 35.80 -13 6 12 313.47 53.59 12 -6 -12 1.10 14.50 -12 6 12 12.70 16.40 11 -6 -12 4.30 10.30 -11 6 12 43.90 18.10 10 -6 -12 187.88 29.20 -10 6 12 201.98 36.50 -10 6 12 185.38 31.70 9 -6 -12 102.79 23.70 -9 6 12 80.79 21.90 -9 6 12 132.09 27.60 8 -6 -12 1361.06 66.89 -8 6 12 1373.96 85.89 7 -6 -12 991.40 52.49 7 -6 -12 853.61 59.09 -7 6 12 1049.89 65.99 6 -6 -12 126.19 20.10 6 -6 -12 132.79 24.40 -6 6 12 123.99 25.00 5 -6 -12 713.03 48.60 5 -6 -12 708.73 42.20 -5 6 12 729.63 50.49 4 -6 -12 1530.35 72.49 4 -6 -12 1510.05 65.89 -4 6 12 1440.96 73.19 3 -6 -12 1826.32 79.09 3 -6 -12 1814.02 75.99 -3 6 12 1753.22 80.29 2 -6 -12 455.95 36.10 2 -6 -12 490.45 37.40 -2 6 12 462.25 36.90 1 -6 -12 1731.13 75.79 -1 6 12 1902.21 81.89 0 -6 -12 181.18 26.10 0 6 12 101.39 20.00 -1 -6 -12 55.69 17.20 1 6 12 46.20 14.30 -2 -6 -12 231.28 34.20 2 6 12 241.48 27.40 -3 -6 -12 36.20 13.70 3 6 12 41.30 15.40 4 6 12 660.33 51.09 5 6 12 296.17 35.00 6 6 12 65.69 20.40 7 6 12 1321.47 85.89 13 -7 -12 1432.76 84.19 -13 7 12 1300.87 96.49 12 -7 -12 295.17 36.30 -12 7 12 161.08 38.40 11 -7 -12 476.65 43.20 -11 7 12 529.65 55.29 10 -7 -12 631.14 49.40 -10 7 12 633.94 56.29 9 -7 -12 327.17 32.60 -9 7 12 349.37 39.90 8 -7 -12 -10.90 5.60 7 -7 -12 20.90 10.30 7 -7 -12 -7.00 6.20 -7 7 12 -0.30 6.70 6 -7 -12 37.90 11.90 6 -7 -12 59.29 15.10 -6 7 12 58.09 16.90 5 -7 -12 3479.55 121.99 5 -7 -12 3516.45 129.99 -5 7 12 3470.65 129.39 4 -7 -12 630.64 42.90 4 -7 -12 633.84 43.30 -4 7 12 619.64 44.80 3 -7 -12 209.48 22.90 3 -7 -12 177.18 27.40 -3 7 12 244.68 26.90 -2 7 12 658.43 44.10 1 -7 -12 1003.70 56.29 -1 7 12 865.11 52.29 0 -7 -12 11.70 16.40 0 7 12 3.40 5.50 -1 -7 -12 110.29 22.80 1 7 12 99.59 19.50 2 7 12 950.50 57.89 3 7 12 23.90 13.70 4 7 12 400.16 42.40 5 7 12 12.90 16.10 6 7 12 245.58 39.00 13 -8 -12 95.79 24.90 -13 8 12 51.89 20.40 12 -8 -12 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13.60 8.70 -5 -3 14 10.60 11.10 -4 -3 14 210.98 35.10 -4 -3 14 222.48 20.10 3 3 -14 3.90 8.70 -3 -3 14 -1.90 4.30 -3 -3 14 4.30 7.10 2 3 -14 -11.40 6.30 -2 -3 14 2.70 6.70 -2 -3 14 1.20 3.60 1 3 -14 154.38 25.90 -1 -3 14 195.88 24.50 0 3 -14 821.92 52.79 0 -3 14 806.72 52.69 1 -3 14 40.20 14.60 2 -3 14 259.37 28.30 3 -3 14 814.22 30.80 3 -3 14 766.82 52.19 -4 3 -14 994.20 42.70 4 -3 14 1049.09 43.20 4 -3 14 1084.29 64.09 -5 3 -14 4.80 6.40 5 -3 14 2.20 8.80 -6 3 -14 -0.80 6.40 6 -3 14 -11.40 4.70 6 -3 14 -2.80 5.60 -7 3 -14 -9.50 7.90 7 -3 14 11.20 9.80 7 -3 14 -0.90 5.20 -8 3 -14 54.79 15.50 8 -3 14 80.29 17.90 -9 3 -14 319.77 34.30 9 -3 14 262.97 31.40 10 -3 14 24.70 12.20 11 -3 14 -14.60 8.70 12 -3 14 41.00 22.50 -9 -2 14 46.80 19.40 -8 -2 14 132.89 24.70 -8 -2 14 83.79 28.70 -7 -2 14 3.60 8.70 -7 -2 14 -6.80 9.70 -6 -2 14 344.67 39.60 -6 -2 14 360.06 31.10 -5 -2 14 541.35 33.50 -5 -2 14 483.85 45.10 -4 -2 14 14.70 6.30 -4 -2 14 20.20 9.10 3 2 -14 4.80 7.50 -3 -2 14 2.10 6.30 -3 -2 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67.39 21.00 5 -4 20 194.18 38.90 7 -4 20 49.20 18.10 8 -4 20 116.99 19.00 8 -4 20 93.19 27.00 -5 -3 20 42.90 20.60 -3 -3 20 14.50 13.00 -2 -3 20 39.30 14.80 -1 -3 20 12.80 11.50 0 -3 20 273.77 42.10 1 -3 20 7.80 13.90 2 -3 20 82.99 22.10 3 -3 20 241.58 40.50 4 -3 20 597.24 54.09 5 -3 20 -3.70 10.60 7 -3 20 14.40 16.10 8 -3 20 4.50 10.30 -5 -2 20 139.49 30.20 -4 -2 20 23.10 15.70 -3 -2 20 -18.60 10.70 -2 -2 20 125.69 29.70 -1 -2 20 70.79 20.00 0 -2 20 255.47 40.80 1 -2 20 103.59 24.30 2 -2 20 231.58 40.20 3 -2 20 29.70 15.50 4 -2 20 109.79 26.00 5 -2 20 -1.30 8.70 6 -2 20 71.49 21.70 7 -2 20 11.90 13.40 -6 -1 20 37.20 18.60 -5 -1 20 237.78 50.49 -4 -1 20 235.88 40.30 -3 -1 20 523.55 51.89 -2 -1 20 34.70 18.20 -1 -1 20 103.79 24.50 0 -1 20 13.20 9.70 1 -1 20 22.70 13.20 2 -1 20 87.49 23.20 3 -1 20 40.80 17.80 4 -1 20 27.60 15.80 5 -1 20 39.10 19.90 -6 1 -20 13.90 11.50 7 -1 20 22.20 21.80 -7 0 20 76.79 23.40 -6 0 20 78.59 24.90 -5 0 20 26.50 15.70 -4 0 20 17.10 17.00 -3 0 20 222.58 37.80 -2 0 20 192.48 35.40 -1 0 20 15.50 13.10 0 0 20 155.58 32.30 1 0 20 27.70 14.80 2 0 20 236.48 40.90 3 0 20 284.57 36.70 4 0 20 36.00 17.00 -5 0 -20 17.20 8.70 5 0 20 -7.80 17.10 -6 0 -20 9.90 17.60 6 0 20 59.99 22.80 7 0 20 99.59 26.40 -7 1 20 39.80 17.90 -6 1 20 -3.50 8.50 -5 1 20 29.60 15.10 -4 1 20 39.40 18.70 -3 1 20 93.69 24.60 -2 1 20 54.29 20.00 -1 1 20 -12.60 9.50 0 1 20 35.10 16.00 1 1 20 77.09 23.10 2 1 20 29.50 15.20 3 1 20 551.74 53.99 4 1 20 214.78 37.90 5 1 20 257.27 44.00 6 1 20 14.80 12.30 -7 2 20 22.00 17.30 -6 2 20 53.79 19.40 -5 2 20 0.20 7.90 -4 2 20 123.69 29.70 -3 2 20 1.40 10.60 -2 2 20 246.18 41.30 -1 2 20 96.29 25.50 0 2 20 283.87 43.40 1 2 20 38.40 15.10 2 2 20 145.99 31.90 -3 -2 -20 -1.40 7.00 3 2 20 -3.70 11.00 -4 -2 -20 -18.80 10.20 5 2 20 122.79 30.40 -8 3 20 -17.30 6.80 -7 3 20 -6.50 15.20 -6 3 20 -7.30 13.70 -5 3 20 9.80 13.30 -4 3 20 516.95 51.99 -3 3 20 279.37 43.10 -2 3 20 67.59 21.80 -1 3 20 11.50 15.00 0 3 20 304.07 37.80 1 3 20 52.89 18.50 -2 -3 -20 9.10 6.10 -2 -3 -20 4.20 7.60 2 3 20 11.80 10.70 3 3 20 -3.20 11.90 -4 -3 -20 98.59 24.80 4 3 20 120.79 31.10 5 3 20 8.30 15.40 -8 4 20 95.19 28.60 -7 4 20 54.89 24.70 -6 4 20 -9.50 10.50 -5 4 20 214.68 39.80 -4 4 20 36.10 15.30 -3 4 20 1.20 16.90 -2 4 20 199.08 36.90 -1 4 20 456.85 48.50 0 4 20 65.79 24.00 -1 -4 -20 23.10 8.20 -1 -4 -20 9.30 8.00 1 4 20 33.40 18.70 -2 -4 -20 23.00 13.60 2 4 20 4.90 21.80 -3 -4 -20 15.00 17.90 4 4 20 93.19 26.60 8 -5 -20 -4.20 11.40 -8 5 20 -8.90 14.90 -7 5 20 141.39 34.50 6 -5 -20 -11.20 6.00 -5 5 20 -10.70 12.70 -4 5 20 10.70 13.40 -3 5 20 14.60 15.80 2 -5 -20 -0.40 2.60 -2 5 20 10.30 11.40 0 -5 -20 0.60 8.20 0 5 20 7.30 15.10 -1 -5 -20 0.20 12.40 -1 -5 -20 -4.60 9.30 1 5 20 -7.00 8.30 2 5 20 15.00 15.40 7 -6 -20 4.70 9.20 -7 6 20 15.70 18.70 -6 6 20 97.99 30.90 5 -6 -20 -22.30 8.50 5 -6 -20 6.40 5.70 -5 6 20 1.40 13.00 4 -6 -20 16.00 8.30 -4 6 20 23.50 14.90 3 -6 -20 17.30 10.00 3 -6 -20 4.90 7.20 -3 6 20 7.90 16.00 -2 6 20 18.80 19.90 1 -6 -20 286.37 25.40 -1 6 20 248.98 42.50 0 -6 -20 80.09 17.20 0 -6 -20 73.29 23.40 0 6 20 89.69 24.80 -1 -6 -20 47.60 16.20 1 6 20 24.50 16.80 7 -7 -20 -9.80 11.40 -7 7 20 64.89 27.10 6 -7 -20 3.70 10.10 -6 7 20 52.39 19.20 5 -7 -20 6.40 10.20 -5 7 20 6.00 14.40 4 -7 -20 4.90 9.70 -4 7 20 2.80 14.00 3 -7 -20 89.29 17.30 -3 7 20 48.30 25.20 2 -7 -20 197.48 24.60 -2 7 20 194.18 36.00 1 -7 -20 23.90 14.70 -1 7 20 47.70 19.10 0 -7 -20 75.79 22.00 0 7 20 27.80 17.70 5 -8 -20 -24.30 10.70 4 -8 -20 91.69 20.40 -4 8 20 140.99 31.00 3 -8 -20 -7.30 13.20 -3 8 20 36.00 18.30 1 -6 21 46.80 20.00 2 -6 21 373.76 52.99 4 -6 21 547.35 55.99 5 -6 21 328.77 41.60 6 -6 21 222.98 38.70 -1 -5 21 259.27 54.29 0 -5 21 -1.70 15.70 1 -5 21 61.49 19.90 2 -5 21 265.17 43.50 3 -5 21 193.18 35.40 5 -5 21 -3.70 11.80 6 -5 21 58.59 24.60 -2 -4 21 671.03 62.29 -1 -4 21 50.59 20.20 0 -4 21 262.67 42.60 1 -4 21 13.50 14.80 2 -4 21 443.96 47.20 3 -4 21 33.80 17.20 5 -4 21 12.30 16.00 6 -4 21 439.46 49.50 -3 -3 21 26.20 15.10 -2 -3 21 192.08 56.79 -1 -3 21 9.50 14.40 0 -3 21 883.31 67.39 1 -3 21 1171.08 80.09 2 -3 21 469.65 48.80 3 -3 21 742.53 62.59 5 -3 21 234.48 41.50 6 -3 21 20.90 14.10 -4 -2 21 393.46 48.90 -3 -2 21 229.58 48.90 -2 -2 21 482.15 51.09 -1 -2 21 394.46 46.00 0 -2 21 5.80 7.50 1 -2 21 117.79 28.70 2 -2 21 24.70 12.20 3 -2 21 1256.57 84.79 5 -2 21 207.88 37.90 6 -2 21 579.74 57.59 -5 -1 21 48.00 19.60 -4 -1 21 83.79 22.90 -3 -1 21 44.00 29.00 -2 -1 21 1224.18 82.79 -1 -1 21 74.19 22.20 0 -1 21 103.49 27.70 1 -1 21 106.09 27.00 2 -1 21 116.89 28.00 3 -1 21 373.46 45.10 4 -1 21 9.00 15.70 5 -1 21 24.40 18.70 6 -1 21 210.58 38.20 -6 0 21 136.89 34.80 -5 0 21 -6.70 9.00 -4 0 21 335.17 40.60 -3 0 21 803.52 80.49 -2 0 21 9.40 16.40 -1 0 21 114.39 27.40 0 0 21 -0.70 9.80 1 0 21 112.79 27.00 2 0 21 -23.20 10.40 3 0 21 847.72 85.29 4 0 21 329.57 49.99 5 0 21 -2.80 8.60 6 0 21 247.38 43.70 -6 1 21 298.67 48.80 -5 1 21 -30.90 12.40 -4 1 21 11.90 13.70 -3 1 21 354.96 44.20 -2 1 21 79.79 20.40 -1 1 21 172.58 33.20 0 1 21 107.79 26.70 1 1 21 81.09 23.30 2 1 21 1245.28 84.59 4 1 21 69.09 23.50 5 1 21 29.70 17.50 -6 2 21 653.83 61.49 -5 2 21 110.09 30.40 -4 2 21 288.07 56.99 -3 2 21 1199.88 81.99 -2 2 21 22.00 14.60 -1 2 21 123.59 28.80 0 2 21 -1.80 13.30 1 2 21 383.96 46.50 2 2 21 398.26 66.39 3 2 21 281.67 46.20 4 2 21 420.76 50.49 -6 3 21 -15.00 11.40 -5 3 21 250.47 43.60 -4 3 21 15.10 12.00 -3 3 21 802.12 66.99 -2 3 21 368.56 44.40 -1 3 21 1254.17 84.19 0 3 21 865.01 70.09 1 3 21 0.30 16.90 2 3 21 156.18 42.00 3 3 21 -35.80 14.60 -6 4 21 407.56 47.40 -5 4 21 33.10 16.90 -4 4 21 254.77 52.89 -3 4 21 4.30 9.70 -2 4 21 532.65 54.99 -1 4 21 22.30 16.00 0 4 21 394.06 48.50 -1 -4 -21 6.00 5.60 -1 -4 -21 -5.30 4.70 -6 5 21 39.70 17.80 -5 5 21 -9.20 14.80 -4 5 21 46.20 18.20 -2 5 21 208.78 45.50 -1 5 21 27.30 20.50 0 -5 -21 7.80 7.30 1 5 21 416.46 49.20 -6 6 21 158.28 32.50 -5 6 21 264.27 46.10 3 -6 -21 3.50 5.10 -3 6 21 7.20 15.60 -2 6 21 315.07 57.89 1 -6 -21 -14.50 9.50 -1 6 21 14.00 19.30 0 6 21 193.48 40.70 1 -5 22 188.08 37.20 2 -5 22 -19.10 8.90 3 -5 22 15.10 12.60 4 -5 22 -10.80 17.70 -1 -4 22 -4.20 12.10 0 -4 22 -33.40 12.60 1 -4 22 495.55 50.19 2 -4 22 146.99 31.50 3 -4 22 5.90 16.50 4 -4 22 8.30 15.50 5 -4 22 188.38 36.10 -2 -3 22 12.90 15.80 -1 -3 22 60.39 26.40 0 -3 22 194.88 37.20 1 -3 22 68.59 23.50 2 -3 22 102.09 25.70 3 -3 22 249.97 42.50 4 -3 22 449.86 51.19 5 -3 22 -12.60 15.80 -3 -2 22 -28.60 13.80 -2 -2 22 133.99 31.90 -1 -2 22 108.09 26.70 0 -2 22 161.98 31.20 1 -2 22 27.70 18.20 2 -2 22 121.59 27.70 3 -2 22 85.79 27.00 4 -2 22 142.79 32.70 5 -2 22 -15.10 14.10 -4 -1 22 131.59 31.50 -3 -1 22 437.06 48.80 -2 -1 22 88.59 25.60 -1 -1 22 55.59 17.80 0 -1 22 29.60 16.80 1 -1 22 28.70 15.20 2 -1 22 28.90 14.80 3 -1 22 162.08 37.00 4 -1 22 37.00 20.70 5 -1 22 17.50 18.20 -4 0 22 -28.90 14.10 -3 0 22 243.78 40.40 -2 0 22 103.79 32.10 -1 0 22 34.60 18.90 0 0 22 38.30 18.90 1 0 22 0.30 12.00 2 0 22 131.39 31.70 3 0 22 266.27 42.60 4 0 22 34.40 17.70 -5 1 22 3.20 16.30 -4 1 22 30.10 17.20 -3 1 22 115.29 29.20 -2 1 22 27.30 15.40 -1 1 22 -5.60 13.50 0 1 22 22.50 17.30 1 1 22 31.10 20.50 2 1 22 28.10 20.20 3 1 22 439.46 50.69 4 1 22 250.87 43.10 -5 2 22 -34.00 12.90 -4 2 22 133.39 28.00 -3 2 22 59.29 23.00 -2 2 22 192.58 37.40 -1 2 22 49.60 20.10 0 2 22 144.89 33.10 1 2 22 107.59 27.70 2 2 22 148.29 35.10 3 2 22 -6.80 10.60 -5 3 22 -7.80 14.90 -4 3 22 487.25 52.79 -3 3 22 304.17 48.20 -2 3 22 84.29 24.80 -1 3 22 46.90 18.60 0 3 22 274.27 46.90 1 3 22 80.09 24.60 2 3 22 9.30 17.30 -5 4 22 242.68 41.40 -4 4 22 -3.70 11.90 -3 4 22 59.59 24.40 -2 4 22 145.19 33.80 -1 4 22 397.06 49.40 0 4 22 31.50 19.00 1 4 22 -4.60 12.50 -4 5 22 17.80 17.60 -3 5 22 15.70 13.60 -2 5 22 2.40 10.70 -1 5 22 204.68 37.30 0 -2 23 118.29 28.30 1 -2 23 16.40 14.80 2 -2 23 66.89 19.90 -1 -1 23 4.70 12.10 0 -1 23 199.78 39.90 1 -1 23 172.08 37.70 2 -1 23 -16.50 16.00 -2 0 23 67.79 23.80 -1 0 23 194.48 38.10 0 0 23 10.20 14.50 1 0 23 139.19 32.30 2 0 23 114.09 27.90 -2 1 23 2.50 16.60 -1 1 23 203.18 40.30 0 1 23 154.38 34.80 1 1 23 6.90 9.10 -2 2 23 44.50 25.40 -1 2 23 22.70 19.90 0 2 23 119.59 30.50 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 60122 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'x, y, -z-1/2' '-y, x-y, -z-1/2' '-x+y, -x, -z-1/2' 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 Gd1 Gd 0.333333 0.666667 0.750000 0.01141(18) Uani 1 6 d S T P A . Gd2 Gd 0.12688(3) 0.52304(3) 0.58359(2) 0.01467(12) Uani 1 1 d . . . . . O1 O -0.0756(5) 0.3734(5) 0.5178(3) 0.0188(11) Uani 0.5 1 d . . . A 1 O2 O -0.2166(5) 0.1721(5) 0.4904(3) 0.0283(13) Uani 0.5 1 d . . . A 1 O3 O 0.0129(10) 0.3684(10) 0.8283(5) 0.019(2) Uani 0.5 1 d . . . A 1 O4 O 0.1043(9) 0.4941(9) 0.7301(5) 0.019(3) Uani 0.5 1 d . . . A 1 O5 O 0.333333 0.666667 0.5320(5) 0.0155(17) Uani 1 3 d DS T P A . H5 H 0.333333 0.666667 0.484876 0.019 Uiso 1 3 d DRS T P . . O6 O 0.2250(5) 0.7086(5) 0.6524(3) 0.0149(10) Uani 1 1 d D . . . . H6 H 0.183121 0.739696 0.671294 0.018 Uiso 1 1 d DR . . A . O7 O -0.0489(5) 0.5515(6) 0.6303(3) 0.0297(13) Uani 1 1 d . . . . . H7A H -0.114275 0.475339 0.638220 0.045 Uiso 1 1 d R . . . . H7B H -0.075425 0.583359 0.595460 0.045 Uiso 1 1 d R . . . . N1 N 0.0131(12) 0.2935(11) 0.6369(6) 0.016(2) Uani 0.5 1 d . . . A 1 H1 H 0.091061 0.287699 0.646013 0.020 Uiso 0.5 1 calc R . . A 1 C1 C -0.1239(7) 0.2545(7) 0.5258(4) 0.0222(16) Uani 0.5 1 d . . . A 1 C2 C -0.0691(14) 0.1994(14) 0.5829(7) 0.016(3) Uani 0.5 1 d . . . A 1 H2A H -0.139936 0.127400 0.609219 0.020 Uiso 0.5 1 calc R . . A 1 H2B H -0.020372 0.166427 0.556279 0.020 Uiso 0.5 1 calc R . . A 1 C3 C -0.0547(14) 0.2833(14) 0.7079(8) 0.020(3) Uani 0.5 1 d . . . A 1 H3A H -0.134605 0.283595 0.698041 0.024 Uiso 0.5 1 d R . . A 1 H3B H -0.073926 0.204285 0.734181 0.024 Uiso 0.5 1 d R . . A 1 C4 C 0.0266(10) 0.3875(11) 0.750000 0.025(2) Uani 1 2 d S T P A 1 Cl1 Cl -0.333333 0.333333 0.6503(7) 0.057(3) Uani 0.5 3 d S T P . . Cl2 Cl 0.2253(6) 0.2711(6) 0.750000 0.0637(15) Uani 0.8 2 d S T P B 1 Cl3 Cl 0.241(4) 0.266(3) 0.6714(19) 0.079(10) Uani 0.1 1 d . U . C 2 O1A O -0.0756(5) 0.3734(5) 0.5178(3) 0.0188(11) Uani 0.5 1 d . . . A 2 O2A O -0.2166(5) 0.1721(5) 0.4904(3) 0.0283(13) Uani 0.5 1 d . . . A 2 C1A C -0.1239(7) 0.2545(7) 0.5258(4) 0.0222(16) Uani 0.5 1 d . . . A 2 H1A H -0.086510 0.225987 0.561622 0.027 Uiso 0.5 1 calc R . . A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Gd1 0.0121(3) 0.0121(3) 0.0100(4) 0.000 0.000 0.00604(13) Gd2 0.01094(19) 0.0146(2) 0.01740(19) -0.00205(12) 0.00024(12) 0.00555(14) O1 0.014(2) 0.017(3) 0.025(3) 0.001(2) 0.000(2) 0.007(2) O2 0.022(3) 0.017(3) 0.038(3) 0.000(2) -0.015(2) 0.004(2) O3 0.016(5) 0.023(6) 0.010(5) -0.001(4) -0.003(4) 0.003(5) O4 0.015(5) 0.017(5) 0.024(7) 0.006(4) 0.004(3) 0.007(4) O5 0.016(3) 0.016(3) 0.015(4) 0.000 0.000 0.0079(13) O6 0.017(3) 0.016(3) 0.014(2) -0.0002(19) 0.0011(19) 0.011(2) O7 0.020(3) 0.036(3) 0.036(3) -0.002(3) -0.001(2) 0.015(3) N1 0.019(6) 0.016(6) 0.017(6) -0.003(5) -0.001(5) 0.010(5) C1 0.019(4) 0.020(4) 0.023(4) -0.001(3) -0.004(3) 0.006(3) C2 0.019(7) 0.020(7) 0.013(6) -0.006(5) -0.010(5) 0.011(6) C3 0.015(7) 0.016(7) 0.020(8) -0.001(6) -0.002(6) 0.000(6) C4 0.015(5) 0.020(6) 0.047(7) 0.000 0.000 0.014(5) Cl1 0.044(3) 0.044(3) 0.083(8) 0.000 0.000 0.0222(16) Cl2 0.062(3) 0.054(3) 0.085(4) 0.000 0.000 0.036(3) Cl3 0.111(19) 0.058(15) 0.067(16) 0.004(12) -0.051(14) 0.042(13) O1A 0.014(2) 0.017(3) 0.025(3) 0.001(2) 0.000(2) 0.007(2) O2A 0.022(3) 0.017(3) 0.038(3) 0.000(2) -0.015(2) 0.004(2) C1A 0.019(4) 0.020(4) 0.023(4) -0.001(3) -0.004(3) 0.006(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O4 Gd1 O4 16.2(4) 12_567 3_565 ? O4 Gd1 O4 120.66(4) 12_567 2_665 ? O4 Gd1 O4 16.2(4) 11_667 2_665 ? O4 Gd1 O4 118.05(10) 10_557 11_667 ? O4 Gd1 O4 118.05(10) . 2_665 ? O4 Gd1 O4 120.66(3) 10_557 2_665 ? O4 Gd1 O4 120.66(3) 3_565 10_557 ? O4 Gd1 O4 120.66(3) 12_567 . ? O4 Gd1 O4 16.2(4) . 10_557 ? O4 Gd1 O4 118.05(10) 3_565 2_665 ? O4 Gd1 O4 118.05(10) 12_567 11_667 ? O4 Gd1 O4 118.05(10) 12_567 10_557 ? O4 Gd1 O4 120.66(4) 3_565 11_667 ? O4 Gd1 O4 120.66(3) . 11_667 ? O4 Gd1 O4 118.05(10) 3_565 . ? O6 Gd1 O4 62.6(2) . 3_565 ? O6 Gd1 O4 65.2(2) 2_665 2_665 ? O6 Gd1 O4 62.6(2) 12_567 11_667 ? O6 Gd1 O4 77.7(2) 12_567 3_565 ? O6 Gd1 O4 75.3(2) 2_665 10_557 ? O6 Gd1 O4 65.2(2) 3_565 3_565 ? O6 Gd1 O4 124.8(2) . 2_665 ? O6 Gd1 O4 124.8(2) 2_665 3_565 ? O6 Gd1 O4 75.3(2) 11_667 . ? O6 Gd1 O4 140.9(2) 11_667 3_565 ? O6 Gd1 O4 124.8(2) 11_667 12_567 ? O6 Gd1 O4 77.7(2) 10_557 . ? O6 Gd1 O4 75.3(2) 10_557 3_565 ? O6 Gd1 O4 65.2(2) 11_667 11_667 ? O6 Gd1 O4 75.3(2) 12_567 2_665 ? O6 Gd1 O4 77.7(2) 11_667 2_665 ? O6 Gd1 O4 62.6(2) 10_557 12_567 ? O6 Gd1 O4 77.7(2) . 10_557 ? O6 Gd1 O4 62.6(2) 3_565 2_665 ? O6 Gd1 O4 140.9(2) 3_565 10_557 ? O6 Gd1 O4 124.8(2) 10_557 11_667 ? O6 Gd1 O4 62.6(2) 11_667 10_557 ? O6 Gd1 O4 75.3(2) . 12_567 ? O6 Gd1 O4 140.9(2) . 11_667 ? O6 Gd1 O4 124.8(2) 12_567 10_557 ? O6 Gd1 O4 75.3(2) 3_565 11_667 ? O6 Gd1 O4 65.2(2) 12_567 12_567 ? O6 Gd1 O4 140.9(2) 12_567 . ? O6 Gd1 O4 77.7(2) 2_665 11_667 ? O6 Gd1 O4 124.8(2) 3_565 . ? O6 Gd1 O4 77.7(2) 3_565 12_567 ? O6 Gd1 O4 62.6(2) 2_665 . ? O6 Gd1 O4 65.2(2) 10_557 10_557 ? O6 Gd1 O4 140.9(2) 10_557 2_665 ? O6 Gd1 O4 140.9(2) 2_665 12_567 ? O6 Gd1 O4 65.2(2) . . ? O6 Gd1 O6 94.2(2) 12_567 3_565 ? O6 Gd1 O6 94.2(2) 2_665 11_667 ? O6 Gd1 O6 72.22(18) 10_557 12_567 ? O6 Gd1 O6 72.22(18) . 3_565 ? O6 Gd1 O6 94.2(2) 10_557 . ? O6 Gd1 O6 72.22(18) 12_567 11_667 ? O6 Gd1 O6 140.21(9) 12_567 2_665 ? O6 Gd1 O6 140.21(9) 10_557 2_665 ? O6 Gd1 O6 140.21(9) . 11_667 ? O6 Gd1 O6 72.22(18) 10_557 11_667 ? O6 Gd1 O6 140.21(9) 3_565 11_667 ? O6 Gd1 O6 72.22(18) . 2_665 ? O6 Gd1 O6 140.21(9) 10_557 3_565 ? O6 Gd1 O6 140.22(9) . 12_567 ? O6 Gd1 O6 72.22(18) 3_565 2_665 ? O1 Gd2 Gd1 154.74(12) . . ? O1 Gd2 Gd1 129.57(12) 7_566 . ? O1 Gd2 O1 67.30(19) 7_566 . ? O1 Gd2 O4 140.0(2) 7_566 . ? O1 Gd2 O4 111.9(2) . . ? O1 Gd2 O7 73.99(18) 7_566 . ? O1 Gd2 N1 66.0(3) . . ? O1 Gd2 N1 133.3(3) 7_566 . ? O2 Gd2 Gd1 116.03(14) 8_556 . ? O2 Gd2 O1 73.57(18) 8_556 . ? O2 Gd2 O1 98.1(2) 8_556 7_566 ? O2 Gd2 O4 120.6(3) 8_556 . ? O2 Gd2 O5 76.54(17) 8_556 . ? O2 Gd2 O6 77.41(19) 8_556 2_665 ? O2 Gd2 O7 143.1(2) 8_556 . ? O2 Gd2 N1 69.6(3) 8_556 . ? O3 Gd2 Gd1 79.6(3) 10_557 . ? O3 Gd2 O1 136.0(3) 10_557 7_566 ? O3 Gd2 O1 76.3(3) 10_557 . ? O3 Gd2 O2 94.4(3) 10_557 8_556 ? O3 Gd2 O4 39.9(3) 10_557 . ? O3 Gd2 O5 146.5(3) 10_557 . ? O3 Gd2 O6 77.8(3) 10_557 2_665 ? O3 Gd2 O7 70.9(3) 10_557 . ? O3 Gd2 N1 25.2(4) 10_557 . ? O4 Gd2 Gd1 42.8(2) . . ? O5 Gd2 Gd1 75.97(18) . . ? O5 Gd2 O1 129.1(2) . . ? O5 Gd2 O1 77.47(18) . 7_566 ? O5 Gd2 O4 118.6(3) . . ? O5 Gd2 O7 133.41(15) . . ? O5 Gd2 N1 136.1(3) . . ? O5 Gd2 O1A 129.1(2) . . ? O6 Gd2 Gd1 38.83(12) 2_665 . ? O6 Gd2 Gd1 38.39(12) . . ? O6 Gd2 O1 146.12(17) 2_665 7_566 ? O6 Gd2 O1 92.13(17) . 7_566 ? O6 Gd2 O1 143.17(17) . . ? O6 Gd2 O1 139.05(17) 2_665 . ? O6 Gd2 O2 141.86(18) . 8_556 ? O6 Gd2 O3 103.4(3) . 10_557 ? O6 Gd2 O4 64.3(2) . . ? O6 Gd2 O4 60.9(2) 2_665 . ? O6 Gd2 O5 68.79(18) 2_665 . ? O6 Gd2 O5 69.99(19) . . ? O6 Gd2 O6 73.9(2) . 2_665 ? O6 Gd2 O7 75.07(19) . . ? O6 Gd2 O7 128.63(18) 2_665 . ? O6 Gd2 N1 125.9(3) . . ? O6 Gd2 N1 77.2(3) 2_665 . ? O6 Gd2 O1A 139.05(17) 2_665 . ? O6 Gd2 O1A 143.17(17) . . ? O7 Gd2 Gd1 95.01(14) . . ? O7 Gd2 O1 70.09(18) . . ? O7 Gd2 O4 69.0(3) . . ? O7 Gd2 N1 89.5(3) . . ? O7 Gd2 O1A 70.09(18) . . ? N1 Gd2 Gd1 94.5(3) . . ? N1 Gd2 O4 61.8(3) . . ? O1A Gd2 Gd1 154.74(12) . . ? Gd2 O1 Gd2 112.70(19) 7_566 . ? C1 O1 Gd2 125.1(5) . 7_566 ? C1 O1 Gd2 120.0(5) . . ? C1 O2 Gd2 146.2(5) . 9_556 ? O4 O3 Gd2 80.8(5) 10_557 10_557 ? C4 O3 Gd2 124.8(8) . 10_557 ? C4 O3 O4 44.1(6) . 10_557 ? Gd1 O4 Gd2 91.8(3) . . ? C4 O4 Gd1 141.9(7) . . ? C4 O4 Gd2 114.0(6) . . ? Gd2 O5 Gd2 106.2(2) . 2_665 ? Gd2 O5 Gd2 106.2(2) . 3_565 ? Gd2 O5 Gd2 106.2(2) 3_565 2_665 ? Gd2 O6 Gd1 102.54(18) 3_565 . ? Gd2 O6 Gd1 104.80(19) . . ? Gd2 O6 Gd2 110.34(19) . 3_565 ? O3 N1 Gd2 62.9(8) 10_557 . ? O3 N1 C2 138.1(13) 10_557 . ? O3 N1 C3 49.8(9) 10_557 . ? C2 N1 Gd2 112.7(8) . . ? C2 N1 C3 112.0(11) . . ? C3 N1 Gd2 112.4(9) . . ? O1 C1 C2 121.0(8) . . ? O2 C1 O1 125.2(7) . . ? O2 C1 C2 113.8(8) . . ? N1 C2 C1 112.2(11) . . ? O3 C3 N1 47.3(9) 10_557 . ? O3 C3 C4 67.9(9) 10_557 . ? C4 C3 N1 106.4(11) . . ? O3 C4 O3 163.3(13) 10_557 . ? O4 C4 O3 115.5(9) . . ? O4 C4 O3 115.5(9) 10_557 10_557 ? O4 C4 O3 81.2(7) . 10_557 ? O4 C4 O3 81.2(7) 10_557 . ? O4 C4 O4 34.2(9) 10_557 . ? O4 C4 C3 163.5(9) 10_557 . ? O4 C4 C3 129.4(7) . . ? O4 C4 C3 163.5(9) . 10_557 ? O4 C4 C3 129.4(7) 10_557 10_557 ? C3 C4 O3 115.0(10) . . ? C3 C4 O3 48.3(8) 10_557 . ? C3 C4 O3 115.0(10) 10_557 10_557 ? C3 C4 O3 48.3(8) . 10_557 ? C3 C4 C3 66.7(13) . 10_557 ? Gd2 O1A Gd2 112.70(19) 7_566 . ? C1A O1A Gd2 120.0(5) . . ? O2A C1A O1A 125.2(7) . . ? 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 Gd1 O4 2.541(10) 12_567 ? Gd1 O4 2.541(10) 10_557 ? Gd1 O4 2.541(10) 3_565 ? Gd1 O4 2.541(10) 2_665 ? Gd1 O4 2.541(10) 11_667 ? Gd1 O4 2.541(10) . ? Gd1 O6 2.401(5) 10_557 ? Gd1 O6 2.401(5) 2_665 ? Gd1 O6 2.401(5) 12_567 ? Gd1 O6 2.401(5) 3_565 ? Gd1 O6 2.401(5) . ? Gd1 O6 2.401(5) 11_667 ? Gd2 O1 2.512(5) . ? Gd2 O1 2.470(5) 7_566 ? Gd2 O2 2.377(5) 8_556 ? Gd2 O3 2.319(10) 10_557 ? Gd2 O4 2.661(9) . ? Gd2 O5 2.416(3) . ? Gd2 O6 2.390(5) 2_665 ? Gd2 O6 2.316(5) . ? Gd2 O7 2.479(6) . ? Gd2 N1 2.602(12) . ? Gd2 O1A 2.512(5) . ? O1 C1 1.268(9) . ? O2 C1 1.246(9) . ? O3 O4 1.728(14) 10_557 ? O3 C4 1.427(10) . ? O4 C4 1.216(14) . ? N1 C2 1.454(17) . ? N1 C3 1.493(18) . ? C1 C2 1.550(15) . ? C3 C4 1.381(16) . ? O1A C1A 1.268(9) . ? O2A C1A 1.246(9) . ?