#------------------------------------------------------------------------------ #$Date: 2020-03-06 02:55:56 +0200 (Fri, 06 Mar 2020) $ #$Revision: 249096 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557492.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_1557492 loop_ _publ_author_name 'Ptak, Maciej' 'Svane, Katrine L.' 'Collings, Ines E.' 'Paraguassu, Waldeci' _publ_section_title ; Effect of Alkali and Trivalent Metal Ions on the High-Pressure Phase Transition of [C2H5NH3]MI0.5MIII0.5(HCOO)3 (MI = Na, K and MIII = Cr, Al) Heterometallic Perovskites ; _journal_name_full 'The Journal of Physical Chemistry C' _journal_paper_doi 10.1021/acs.jpcc.0c00372 _journal_year 2020 _chemical_formula_moiety 'C6 H6 Cr K O12, 2(C2 H8 N)' _chemical_formula_sum 'C10 H22 Cr K N2 O12' _chemical_formula_weight 453.39 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 90.240(5) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 7.9900(5) _cell_length_b 9.7226(6) _cell_length_c 12.2765(5) _cell_measurement_reflns_used 508 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 16.4950 _cell_measurement_theta_min 1.7600 _cell_volume 953.67(9) _computing_cell_refinement 'CrysAlisPro (Agilent Technologies, 2013)' _computing_data_reduction 'CrysAlisPro (Agilent Technologies, 2013)' _computing_molecular_graphics 'SHELXLE-2011 (Huebschle, 2011)' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_pressure '0.60 GPa' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 7 _diffrn_measured_fraction_theta_full 0.578 _diffrn_measured_fraction_theta_max 0.338 _diffrn_measurement_device_type 'ID15B beamline, ESRF' _diffrn_measurement_method 'omega scans' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.41115 _diffrn_reflns_av_R_equivalents 0.0262 _diffrn_reflns_av_unetI/netI 0.0416 _diffrn_reflns_Laue_measured_fraction_full 0.578 _diffrn_reflns_Laue_measured_fraction_max 0.338 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_number 3493 _diffrn_reflns_point_group_measured_fraction_full 0.578 _diffrn_reflns_point_group_measured_fraction_max 0.338 _diffrn_reflns_theta_full 14.282 _diffrn_reflns_theta_max 21.986 _diffrn_reflns_theta_min 1.756 _diffrn_source synchrotron _exptl_absorpt_coefficient_mu 0.201 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.95286 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'dark blue' _exptl_crystal_density_diffrn 1.579 _exptl_crystal_description block _exptl_crystal_F_000 470 _exptl_crystal_size_max 0.050 _exptl_crystal_size_mid 0.050 _exptl_crystal_size_min 0.050 _refine_diff_density_max 0.345 _refine_diff_density_min -0.684 _refine_diff_density_rms 0.068 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.128 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 123 _refine_ls_number_reflns 2035 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.126 _refine_ls_R_factor_all 0.0897 _refine_ls_R_factor_gt 0.0609 _refine_ls_shift/su_max 0.110 _refine_ls_shift/su_mean 0.021 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+0.3452P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1701 _refine_ls_wR_factor_ref 0.2129 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1144 _reflns_number_total 2038 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jp0c00372_si_002.cif _cod_data_source_block EtaKCrF_c6_p02 _cod_original_cell_volume 953.67(10) _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1557492 _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_res_file ; TITL EtaKCrF_c6_p02_f2_152_R15_RO in P2(1)/n EtaKCrF_c6_p02_f2_152_R15_RO.res created by SHELXL-2016/6 at 14:37:57 on 28-Jan-2019 REM P2(1)/n (#14 in standard setting) CELL 0.41115 7.989959 9.722591 12.276467 90.0000 90.2403 90.0000 ZERR 2.00 0.000537 0.000642 0.000482 0.0000 0.0050 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O K CR DISP $C -0.00006 0.00048 5.14168!source kissel DISP $H -0.00003 0.00000 0.64129!source kissel DISP $N 0.00062 0.00099 7.19180!source kissel DISP $O 0.00180 0.00183 10.15742!source kissel DISP $K 0.08048 0.08446 216.06612!source kissel DISP $Cr 0.16119 0.22192 542.61250!source kissel UNIT 20.00 44.00 4.00 24.00 2.00 2.00 OMIT -1 1 2 OMIT 0 0 2 OMIT 0 0 4 OMIT -1 0 3 OMIT 6 14 1 OMIT 0 8 13 OMIT -3 8 17 L.S. 100 BOND $H ACTA LIST 4 DELU O1 C1 O2 DELU O3 C2 O4 DELU O5 C3 O6 DELU N1 C4 C5 FMAP 2 PLAN 20 WGHT 0.090200 0.345200 FVAR 7.43029 CR1 6 0.500000 0.500000 0.500000 10.50000 0.03208 0.05191 = 0.03365 0.00193 -0.00007 -0.00069 K1 5 0.500000 0.500000 1.000000 10.50000 0.04177 0.05175 = 0.03800 0.00118 0.00308 0.00306 C1 1 0.779533 0.307901 0.475841 11.00000 0.04849 0.06868 = 0.05967 0.01016 0.00314 0.00713 AFIX 43 H1 2 0.744055 0.271586 0.541914 11.00000 -1.20000 AFIX 0 C2 1 0.292857 0.259675 0.542480 11.00000 0.05121 0.07017 = 0.05713 0.00993 -0.00533 -0.01140 AFIX 43 H2 2 0.220761 0.296583 0.490488 11.00000 -1.20000 AFIX 0 C3 1 0.580319 0.522335 0.731422 11.00000 0.04028 0.10147 = 0.03697 0.00245 -0.00231 -0.00641 AFIX 43 H3 2 0.474458 0.485008 0.741992 11.00000 -1.20000 AFIX 0 O1 4 0.698324 0.409486 0.437682 11.00000 0.04479 0.06452 = 0.04899 0.00208 0.00502 0.00554 O2 4 0.901027 0.253828 0.432538 11.00000 0.05520 0.07361 = 0.08095 0.01579 0.01521 0.01772 O3 4 0.424698 0.325125 0.564527 11.00000 0.04263 0.05909 = 0.05202 0.00609 -0.00257 -0.00713 O4 4 0.253304 0.150167 0.585236 11.00000 0.07730 0.08086 = 0.08648 0.02349 -0.01408 -0.03478 O5 4 0.629866 0.535691 0.633699 11.00000 0.04169 0.07646 = 0.03831 0.00151 0.00012 -0.00289 O6 4 0.659487 0.554167 0.811837 11.00000 0.04843 0.14562 = 0.03725 -0.00613 -0.00064 -0.00945 N1 3 1.002804 0.401511 0.247420 11.00000 0.04722 0.07311 = 0.06015 0.00401 -0.00476 -0.00795 AFIX 137 H1A 2 0.987082 0.350521 0.306709 11.00000 -1.50000 H1B 2 1.109735 0.396950 0.227728 11.00000 -1.50000 H1C 2 0.938453 0.370088 0.193556 11.00000 -1.50000 AFIX 0 C4 1 0.957538 0.548092 0.271464 11.00000 0.05494 0.08786 = 0.13874 0.00341 0.01927 0.00347 AFIX 23 H4A 2 0.838800 0.553929 0.286943 11.00000 -1.20000 H4B 2 1.018180 0.578663 0.335654 11.00000 -1.20000 AFIX 0 C5 1 0.994643 0.632512 0.185940 11.00000 0.11041 0.12579 = 0.24480 0.08679 -0.03554 -0.00591 AFIX 137 H5A 2 0.934226 0.602774 0.122417 11.00000 -1.50000 H5B 2 1.112648 0.628924 0.171825 11.00000 -1.50000 H5C 2 0.963126 0.725158 0.203481 11.00000 -1.50000 AFIX 0 HKLF 4 REM EtaKCrF_c6_p02_f2_152_R15_RO in P2(1)/n REM R1 = 0.0609 for 1143 Fo > 4sig(Fo) and 0.0897 for all 2035 data REM 123 parameters refined using 12 restraints END WGHT 0.0900 0.3457 REM Highest difference peak 0.345, deepest hole -0.684, 1-sigma level 0.068 Q1 1 0.4555 0.5008 1.0717 11.00000 0.05 0.34 Q2 1 0.5365 0.5007 0.4190 11.00000 0.05 0.33 Q3 1 0.5594 0.4203 0.4490 11.00000 0.05 0.32 Q4 1 0.5968 0.5392 0.4372 11.00000 0.05 0.30 Q5 1 0.4139 0.5435 1.0593 11.00000 0.05 0.27 Q6 1 0.6385 0.5147 0.4574 11.00000 0.05 0.27 Q7 1 0.9785 0.5188 0.2936 11.00000 0.05 0.26 Q8 1 0.9406 0.5207 0.1964 11.00000 0.05 0.26 Q9 1 0.5892 0.4422 1.0042 11.00000 0.05 0.26 Q10 1 0.4483 0.4020 0.5459 11.00000 0.05 0.25 Q11 1 0.8944 0.5476 0.3673 11.00000 0.05 0.25 Q12 1 0.4407 0.5829 1.0457 11.00000 0.05 0.25 Q13 1 0.4498 0.4205 1.0425 11.00000 0.05 0.25 Q14 1 0.4000 0.5650 0.4890 11.00000 0.05 0.24 Q15 1 0.4895 0.3739 0.4587 11.00000 0.05 0.23 Q16 1 0.3026 0.4079 0.5662 11.00000 0.05 0.22 Q17 1 0.3641 0.4981 1.0350 11.00000 0.05 0.22 Q18 1 0.3988 0.4417 0.4951 11.00000 0.05 0.22 Q19 1 1.0032 0.6417 0.3057 11.00000 0.05 0.21 Q20 1 0.6684 0.4997 0.5480 11.00000 0.05 0.21 ; _shelx_res_checksum 97646 _shelx_hkl_file ; 0 0 -2 149356. 3000.40 1 0 0 3 0.47058 4.34701 1 0 0 -3 10.1018 10.9489 1 0 0 -4 304923. 6117.94 1 0 0 5-3.20965 12.1004 1 0 0 -5 0.76806 15.3219 1 0 0 6 1725.05 220.922 1 0 0 -6 2065.75 222.787 1 0 0 7-3.40709 20.0824 1 0 0 -7 2.17441 8.19755 1 0 0 8 8759.19 609.314 1 0 0 -8 8864.71 584.847 1 0 0 -9-6.92354 32.1805 1 0 0 9 14.7779 15.7581 1 0 0 -10 8517.60 624.691 1 0 0 10 7568.37 621.480 1 0 0 11 5.58178 0.11806 1 0 0 -11 7.10201 16.3965 1 0 0 12 16477.9 1046.86 1 0 0 13-8.93782 29.1817 1 0 0 14 12886.3 969.819 1 0 0 15-13.5026 35.2688 1 0 0 16 15621.9 1182.64 1 0 0 17 3.14357 55.5874 1 0 0 18 1355.62 336.908 1 0 0 19 25.6249 19.5232 1 0 -1 -3 34648.8 878.781 1 0 -1 3 33114.8 1029.40 1 0 1 3 35338.1 892.985 1 0 -1 -4 1463.49 142.136 1 0 1 -4 1348.69 172.346 1 0 -1 4 1344.41 179.402 1 0 1 4 1516.97 147.057 1 0 1 -5 3642.10 320.811 1 0 1 5 3941.17 282.985 1 0 -1 -5 3910.42 277.514 1 0 -1 5 3022.52 314.652 1 0 -1 6 1491.22 237.586 1 0 1 -6 1560.57 227.924 1 0 -1 -6 2041.12 211.576 1 0 1 6 1888.34 211.049 1 0 -1 -7 2658.01 264.565 1 0 1 -7 2355.47 296.800 1 0 -1 7 2233.39 295.277 1 0 1 7 2346.16 258.385 1 0 -1 -8 2457.66 277.440 1 0 1 8 2298.00 294.824 1 0 -1 8 2534.05 341.380 1 0 1 -8 2497.88 323.705 1 0 -1 9 3902.62 423.422 1 0 1 9 3543.07 380.492 1 0 -1 -9 4031.88 379.251 1 0 1 10 904.906 206.767 1 0 -1 10 1098.44 243.826 1 0 -1 -10 983.960 194.961 1 0 1 11 11463.4 801.536 1 0 -1 -11 12600.6 780.026 1 0 -1 11 13104.4 922.125 1 0 -1 -12 57.4595 91.9041 1 0 1 12 44.9511 59.0829 1 0 -1 12 27.0212 62.3877 1 0 -1 13 5737.54 662.482 1 0 -1 -13 6083.93 599.977 1 0 1 13 6096.78 624.945 1 0 1 14 18.2218 56.9613 1 0 -1 14 24.1750 51.6376 1 0 -1 15 795.782 253.111 1 0 1 15 1001.81 258.491 1 0 1 16-13.5334 96.8068 1 0 -1 16-49.8447 68.4848 1 0 -1 17 508.305 250.228 1 0 1 17 511.898 197.897 1 0 1 18-22.3376 72.1835 1 0 1 19 27.5320 113.110 1 0 1 20-32.8587 47.6843 1 0 2 3 7843.03 312.446 1 0 -2 -3 9032.30 323.231 1 0 2 4 129915. 2762.53 1 0 -2 -4 133905. 2773.45 1 0 2 5 18797.5 655.749 1 0 -2 -5 18424.7 652.493 1 0 2 6 161935. 3528.30 1 0 -2 -6 162356. 3521.59 1 0 -2 -7 1286.75 181.481 1 0 2 7 1322.58 176.852 1 0 -2 -8 146086. 3375.83 1 0 2 8 140450. 3405.20 1 0 -2 -9 411.187 117.305 1 0 2 9 531.624 139.324 1 0 2 10 39915.0 1477.24 1 0 -2 -10 38538.1 1409.23 1 0 -2 -11-2.89651 43.6797 1 0 2 11-15.8599 38.7499 1 0 -2 -12 15637.2 898.682 1 0 2 12 16655.3 980.707 1 0 2 13 187.443 106.446 1 0 -2 -13 613.044 173.155 1 0 -2 -14 11597.3 839.086 1 0 2 14 12516.4 891.410 1 0 2 15 45.0709 77.9680 1 0 2 16 8701.76 796.519 1 0 2 17 74.8459 68.3629 1 0 2 18 1993.18 404.476 1 0 2 19-30.4046 64.8444 1 0 2 20 528.808 196.257 1 0 2 21 13.5670 103.882 1 0 -3 -4 16899.4 558.441 1 0 -3 -5 639.678 104.082 1 0 3 5 553.287 97.6421 1 0 3 6 4484.10 307.180 1 0 -3 -6 4950.24 315.111 1 0 -3 -7 7582.63 435.721 1 0 3 7 7196.57 422.551 1 0 -3 -8 5121.86 380.968 1 0 3 8 5267.11 391.183 1 0 -3 -9 21807.2 901.359 1 0 3 9 21515.1 922.151 1 0 -3 -10 1982.83 265.754 1 0 3 10 1999.65 272.419 1 0 -3 -11 30.2390 28.9107 1 0 3 11 48.7254 40.6607 1 0 -3 -12 2757.25 355.258 1 0 3 12 2655.56 351.088 1 0 3 13 2673.95 369.707 1 0 -3 -13 2530.53 336.562 1 0 3 14 9.32142 47.6687 1 0 -3 -14-8.66318 35.7775 1 0 3 15-28.6669 15.4461 1 0 -3 -15-21.3025 61.0859 1 0 3 16 82.6753 107.890 1 0 3 17 14.3761 67.5974 1 0 3 18-5.09998 33.3022 1 0 3 19-41.2712 102.689 1 0 3 20-47.3069 52.2900 1 0 3 21 72.4864 121.175 1 0 -4 -5 3787.95 243.555 1 0 -4 -6 107664. 2445.50 1 0 -4 -7 839.824 141.468 1 0 -4 -8 55992.2 1573.88 1 0 4 8 57889.4 1580.37 1 0 4 9 242.782 80.3070 1 0 -4 -9 152.631 72.4715 1 0 4 10 18855.2 863.202 1 0 -4 -10 18371.4 839.386 1 0 4 11 4160.99 398.168 1 0 -4 -11 3774.04 382.527 1 0 -4 -12 4060.97 403.015 1 0 4 12 4535.61 430.604 1 0 4 13 2289.57 314.135 1 0 -4 -13 1893.11 280.389 1 0 -4 -14 6638.71 579.787 1 0 4 14 6972.44 597.701 1 0 4 15 1143.84 256.894 1 0 -4 -15 1110.59 230.070 1 0 4 16 2808.89 409.587 1 0 -4 -16 2447.83 374.531 1 0 4 17 529.849 171.901 1 0 4 18 2031.57 368.861 1 0 4 19-39.1047 82.4162 1 0 4 20 478.430 174.877 1 0 4 21 47.5819 91.9945 1 0 -5 -6 4155.49 287.071 1 0 -5 -7 1802.72 197.639 1 0 -5 -8 2017.09 225.975 1 0 -5 -9 1570.48 205.547 1 0 -5 -10 36.3742 26.4027 1 0 5 10 48.2409 30.3217 1 0 -5 -11 99.8082 62.1674 1 0 5 11 112.232 61.7193 1 0 -5 -12 4215.89 406.633 1 0 5 12 4516.19 418.004 1 0 -5 -13 140.119 86.8402 1 0 5 13 161.275 83.5817 1 0 5 14 27.7948 61.0565 1 0 -5 -14-50.1505 78.2479 1 0 5 15 106.272 97.7038 1 0 -5 -15 38.1723 44.8899 1 0 -5 -16 41.2021 39.9310 1 0 5 16 148.697 104.515 1 0 5 17 29.6911 40.8769 1 0 5 18 101.938 74.2723 1 0 5 19-45.3570 66.2318 1 0 5 20 64.8382 71.2962 1 0 -6 -7 1320.53 168.273 1 0 -6 -8 33334.3 1091.52 1 0 -6 -9 1686.14 213.138 1 0 -6 -10 24290.9 944.629 1 0 -6 -11 1171.63 197.796 1 0 -6 -12 8920.10 575.441 1 0 -6 -13 3.74332 31.2036 1 0 -6 -14 5105.80 451.316 1 0 -6 -15 11.7464 42.8780 1 0 6 15-1.50082 16.0038 1 0 6 16 1182.13 243.591 1 0 -6 -16 910.878 201.870 1 0 6 17-23.3176 45.8640 1 0 -6 -17-11.9880 24.1598 1 0 6 18 876.942 212.107 1 0 6 19-65.1523 67.8013 1 0 -7 -8 1960.68 230.174 1 0 -7 -9 2414.36 249.597 1 0 -7 -10 6582.40 454.673 1 0 -7 -11 257.670 97.2279 1 0 -7 -12 145.574 73.1341 1 0 -7 -13-1.14772 17.3077 1 0 -7 -14 60.5497 61.4618 1 0 -7 -15-26.3955 47.2048 1 0 -7 -16 1.39563 49.3575 1 0 -7 -17 59.6794 63.7305 1 0 -8 -9 100.804 47.2363 1 0 -8 -10 5193.91 378.536 1 0 -8 -11 193.870 87.1271 1 0 -8 -12 3248.67 327.398 1 0 -8 -13-6.35785 0.11774 1 0 -8 -14 1338.81 223.706 1 0 -8 -15 33.0006 12.5824 1 0 -8 -16 489.934 142.148 1 0 -9 -9 32.5127 38.2236 1 0 -9 -10-2.73975 16.1490 1 0 -9 -11 58.4900 43.7299 1 0 -9 -12 14.0482 17.2992 1 0 -9 -13-60.8897 35.1430 1 0 -9 -14 11.2903 18.9578 1 0 -9 -15 6.31924 42.3945 1 0 -10 -10 427.108 133.862 1 0 -10 -11 3.77717 17.4405 1 0 -10 -12 942.525 182.761 1 0 -10 -13-15.4427 26.5287 1 0 -10 -14 101.794 52.2245 1 0 -11 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332.819 1 2 -2 -11 1824.06 327.299 1 -2 2 11 1711.70 318.348 1 -2 -2 11 1808.90 381.678 1 -2 -2 10 69739.3 2526.44 1 -2 2 10 67780.9 2271.04 1 2 2 -10 70667.8 2479.45 1 2 -2 -10 67318.3 2267.44 1 -2 -2 9 4973.91 534.005 1 -2 2 9 4293.11 442.337 1 2 2 -9 4314.05 513.670 1 2 -2 -9 4076.56 457.300 1 -2 2 8 119824. 3147.50 1 2 2 -8 117702. 3356.95 1 -2 -2 8 117980. 3368.70 1 2 -2 -8 117436. 3177.79 1 2 -2 -7 18461.6 942.104 1 2 2 -7 19241.6 1006.15 1 -2 -2 7 17888.0 1016.02 1 -2 2 7 18386.1 913.352 1 2 -2 -6 32846.6 1231.18 1 2 2 -6 33453.8 1342.34 1 -2 2 6 31689.0 1221.85 1 -2 -2 6 32316.2 1334.63 1 2 2 -5 125.690 65.0498 1 2 -2 -5 79.4581 70.1352 1 -2 2 5 29.5653 32.3705 1 -2 -2 5 83.6349 61.4651 1 2 -2 -4 221310. 4853.48 1 -2 -2 4 231439. 4999.73 1 2 2 -3 140665. 3296.96 1 -2 -2 3 140781. 3305.20 1 2 2 -2 169465. 3728.30 1 -2 -2 2 166287. 3757.09 1 2 2 -1 53188.3 1424.39 1 -2 -2 1 52229.9 1420.82 1 -2 -2 -1 15045.1 508.127 1 2 2 1 15647.8 517.219 1 2 2 2 138261. 2796.44 1 2 2 8 92227.6 2290.74 1 2 2 9 9967.76 572.846 1 2 2 10 3579.38 363.885 1 2 2 11 1341.75 230.077 1 2 2 12 31508.1 1306.86 1 2 2 13 1165.60 240.385 1 2 2 14 4531.06 508.148 1 2 2 15 15.6661 50.0725 1 2 2 16 2167.80 372.887 1 2 2 17 2.34413 17.6748 1 2 2 18 1565.53 364.482 1 -2 3 20 55.1347 128.609 1 2 -3 -20-147.102 143.668 1 -2 3 19-22.7015 59.8970 1 2 -3 -19 12.4469 52.4637 1 -2 3 18 115.760 51.4175 1 2 -3 -18 145.360 108.527 1 -2 3 17 262.757 148.512 1 2 -3 -17 312.007 172.388 1 -2 -3 16 32.6594 37.6996 1 -2 3 16-18.6945 31.8389 1 2 3 -16-140.986 150.665 1 2 -3 -16 78.8808 101.090 1 -2 3 15 102.113 97.5888 1 -2 -3 15 204.314 153.636 1 2 3 -15 49.0991 110.630 1 2 -3 -15 22.0860 58.5299 1 -2 3 14 871.535 236.771 1 2 -3 -14 829.754 230.894 1 2 3 -14 328.167 176.996 1 -2 -3 14 428.073 157.039 1 -2 3 13 228.184 117.682 1 -2 -3 13 248.188 142.811 1 2 3 -13 336.588 167.396 1 2 -3 -13 140.099 85.3284 1 -2 3 12 1874.17 337.066 1 2 3 -12 1911.04 387.437 1 2 -3 -12 1993.15 348.749 1 -2 -3 12 1553.36 381.807 1 2 -3 -11 422.358 167.538 1 -2 -3 11 196.052 113.772 1 2 3 -11 355.778 164.974 1 -2 3 11 138.721 87.8064 1 -2 -3 10 1074.32 299.738 1 2 -3 -10 1173.33 236.506 1 -2 3 10 1415.10 272.547 1 2 3 -10 1183.16 292.660 1 2 -3 -9 3606.84 419.669 1 -2 -3 9 3943.62 498.590 1 -2 3 9 3965.94 428.906 1 2 3 -9 3885.78 486.739 1 2 -3 -8 5881.99 515.393 1 -2 3 8 6107.48 524.795 1 2 3 -8 5716.75 584.403 1 -2 -3 8 6283.06 611.467 1 -2 3 7 4182.27 413.771 1 -2 -3 7 3683.06 462.651 1 2 3 -7 3726.31 467.766 1 2 -3 -7 3607.65 383.740 1 2 3 -6 38738.3 1513.70 1 -2 -3 6 35736.5 1540.57 1 2 -3 -6 39134.2 1367.01 1 2 -3 -5 71319.4 2011.88 1 2 3 -5 70184.4 2165.05 1 -2 -3 5 71612.5 2179.58 1 -2 -3 4 2439.06 302.698 1 2 3 -4 2252.04 288.724 1 2 3 -3 6871.36 481.447 1 -2 -3 3 6975.96 495.886 1 -2 -3 2 31971.6 1117.22 1 2 3 -2 31666.0 1095.04 1 -2 -3 1 71854.4 1880.00 1 2 3 -1 72966.6 1858.71 1 2 3 0 9813.20 458.028 1 -2 -3 0 9753.11 460.216 1 2 3 1 71106.7 1619.96 1 -2 -3 -1 68787.6 1623.92 1 -2 -3 -2 87767.4 1822.06 1 2 3 2 84244.8 1817.47 1 2 3 6 6243.39 275.892 1 2 3 7 12042.3 471.216 1 2 3 8 4957.94 317.112 1 2 3 9 4419.90 339.792 1 2 3 10 1993.83 242.425 1 2 3 11 1041.51 186.429 1 2 3 12 791.347 176.773 1 2 3 13 1983.91 284.550 1 2 3 14 106.633 66.8438 1 2 3 15 74.1013 88.7524 1 2 3 16 75.6654 84.6811 1 2 3 17 57.6366 97.2477 1 2 3 18-16.2186 32.6843 1 2 3 19-2.52859 80.8885 1 2 3 20 119.634 80.8831 1 2 -4 -20 450.869 243.785 1 -2 4 20 478.600 214.070 1 2 -4 -19 95.6687 55.7857 1 -2 4 19 179.092 132.494 1 -2 4 18 4322.79 596.601 1 2 -4 -18 3248.08 541.854 1 -2 4 17 18.9019 61.0807 1 2 -4 -17 5.22411 34.1133 1 -2 4 16 4361.00 575.707 1 2 -4 -16 3705.88 551.812 1 -2 -4 15 156.457 179.004 1 -2 4 15 367.623 155.977 1 2 -4 -15 119.459 96.8294 1 -2 4 14 11502.0 897.996 1 -2 -4 14 10720.0 1113.05 1 2 -4 -14 10226.7 838.994 1 2 4 -14 11228.1 1083.25 1 -2 -4 13 103.006 83.9513 1 2 4 -13 132.258 160.451 1 -2 4 13 230.952 114.355 1 2 -4 -13 159.142 106.630 1 -2 -4 12 4578.36 666.573 1 2 4 -12 4974.67 659.081 1 2 -4 -12 4807.92 535.830 1 -2 4 12 5014.70 540.238 1 -2 -4 11 1450.31 340.048 1 -2 4 11 1418.87 281.236 1 2 4 -11 1455.28 350.300 1 2 -4 -11 1270.49 270.830 1 2 4 -10 26880.0 1480.60 1 2 -4 -10 27576.8 1268.61 1 -2 -4 10 25160.3 1541.35 1 -2 4 10 26249.1 1244.91 1 2 -4 -9 1450.70 268.761 1 -2 -4 9 1129.74 271.062 1 2 4 -9 1090.23 295.852 1 -2 4 9 1398.41 256.029 1 2 4 -8 15398.5 1051.34 1 -2 -4 8 16242.7 1061.69 1 2 -4 -8 15794.0 865.430 1 2 -4 -7 24318.6 1076.05 1 2 4 -7 24196.4 1257.59 1 -2 -4 7 23109.7 1290.14 1 2 4 -6 32695.5 1424.49 1 -2 -4 6 30451.7 1453.61 1 2 4 -5 12562.8 786.186 1 -2 -4 5 12665.1 825.663 1 -2 -4 4 116711. 3091.61 1 2 4 -4 115972. 3037.49 1 2 4 -3 8329.29 554.951 1 -2 -4 3 7893.53 570.272 1 -2 -4 2 355585. 7454.72 1 2 4 -2 361269. 7411.88 1 2 4 -1 24915.3 909.937 1 -2 -4 1 23329.3 914.617 1 2 4 0 104696. 2421.58 1 -2 -4 0 103798. 2445.28 1 2 4 1 13531.6 527.422 1 -2 -4 -1 13144.9 528.141 1 2 4 2 55702.1 1300.96 1 -2 -4 -2 56147.4 1322.03 1 2 4 8 36631.1 968.442 1 2 4 9 10157.7 473.403 1 2 4 10 31612.2 1025.67 1 2 4 11 720.271 142.673 1 2 4 12 27732.8 1108.69 1 2 4 13 1602.22 246.907 1 2 4 14 11759.3 749.094 1 2 4 15-19.9017 58.8591 1 2 4 16 2134.14 315.051 1 2 4 17 56.3452 59.7462 1 2 4 18 1333.52 284.661 1 2 4 19-63.1479 62.4959 1 2 4 20 449.961 149.986 1 2 -5 -21 43.9122 41.2953 1 -2 5 21-46.0319 73.1711 1 -2 5 20 23.2999 72.8372 1 2 -5 -20 51.7337 78.1379 1 -2 5 19 118.744 140.452 1 2 -5 -19-59.4462 24.9605 1 2 -5 -18 73.0650 83.4851 1 -2 5 18 62.7896 94.6130 1 2 -5 -17 258.852 138.657 1 -2 5 17 167.845 64.5923 1 -2 5 16 56.3600 58.7413 1 2 -5 -16 89.1974 72.9860 1 -2 5 15 262.794 139.356 1 2 -5 -15 170.591 111.055 1 -2 5 14-22.9024 58.7393 1 2 -5 -14-4.20058 41.8995 1 2 -5 -13 265.262 122.370 1 -2 5 13 481.589 166.704 1 2 -5 -12 221.405 110.117 1 2 5 -11-35.7909 77.9077 1 2 -5 -11 110.553 86.0919 1 -2 -5 11-6.24122 44.0278 1 -2 -5 10 214.283 162.756 1 2 5 -10 276.188 130.525 1 2 -5 -10 372.701 130.548 1 2 -5 -9 1386.80 247.320 1 2 5 -9 1468.09 345.485 1 -2 -5 9 1199.18 312.800 1 2 5 -8 932.497 233.587 1 2 -5 -8 808.040 188.034 1 -2 -5 8 867.090 244.837 1 2 5 -7 2387.68 377.947 1 -2 -5 7 1650.35 351.676 1 2 5 -6 334.354 145.162 1 -2 -5 6 132.834 81.3361 1 2 5 -5 18.3004 46.9357 1 -2 -5 5-7.12317 21.2303 1 2 5 -4 5835.26 515.857 1 -2 -5 4 5161.09 518.300 1 -2 -5 3 8.37235 19.6884 1 2 5 -3 38.1498 44.3611 1 2 5 -2-10.4630 17.5322 1 -2 -5 2-7.28521 0.16486 1 -2 -5 1 18057.3 824.605 1 2 5 -1 19673.4 838.699 1 -2 -5 0 21649.9 854.490 1 -2 -5 -1 1480.86 182.387 1 -2 -5 -2 1685.86 166.115 1 -2 -5 -3 500.156 71.0252 1 2 5 9 792.139 99.3025 1 2 5 10-9.02343 16.0095 1 2 5 11 18.5398 23.7284 1 2 5 12 359.327 94.8701 1 2 5 13 1706.73 218.949 1 2 5 14 49.2916 45.4966 1 2 5 15 267.614 95.0402 1 2 5 16 46.4843 48.6791 1 2 5 17 236.956 105.149 1 2 5 18-16.5148 67.0579 1 2 5 19-5.32538 28.3930 1 2 -6 -20 165.282 115.509 1 2 -6 -19-2.54572 47.0173 1 2 -6 -18 487.382 190.397 1 2 -6 -17 32.8470 45.1061 1 2 -6 -16 1361.31 291.466 1 2 -6 -15-15.0308 56.0859 1 2 -6 -14 5373.69 569.986 1 2 -6 -13 189.485 84.2228 1 2 -6 -12 5272.71 557.329 1 2 -6 -11 452.690 151.371 1 2 -6 -10 13563.7 840.035 1 2 -6 -9 215.847 101.755 1 -2 -6 5 1259.27 300.628 1 -2 -6 4 20095.5 1135.18 1 -2 -6 3 3383.18 411.406 1 -2 -6 2 70686.9 2169.38 1 -2 -6 1 10351.4 653.936 1 -2 -6 0 65358.1 1854.40 1 -2 -6 -1 3050.09 294.677 1 -2 -6 -2 86307.2 2068.32 1 -2 -6 -3 4413.70 274.559 1 -2 -6 -4 70784.3 1547.42 1 2 6 14 5346.37 392.683 1 2 6 15 161.598 75.9279 1 2 6 16 3574.99 343.946 1 2 6 17 17.7966 23.4800 1 2 6 18 1853.39 292.832 1 2 -7 -19-7.23522 81.3239 1 2 -7 -18 79.8924 84.0537 1 2 -7 -17 80.2894 72.3445 1 2 -7 -16 6.44434 37.9851 1 2 -7 -15 10.1112 30.4961 1 2 -7 -14 46.4441 37.2104 1 2 -7 -13 123.894 115.445 1 2 -7 -12-47.7718 57.1277 1 2 -7 -11 13.6633 55.3897 1 2 -7 -10 58.3950 45.7752 1 -2 -7 -1 10295.2 585.912 1 -2 -7 -2 477.954 112.985 1 -2 -7 -3 4108.00 299.014 1 -2 -7 -4 2590.61 204.508 1 2 -8 -18 214.294 147.983 1 2 -8 -17 57.4578 97.6076 1 2 -8 -16 336.989 155.059 1 2 -8 -15 1.95663 41.7278 1 2 -8 -14 818.686 221.615 1 2 -8 -13 104.538 77.1183 1 2 -8 -12 3223.56 424.960 1 2 -8 -11 106.902 74.6291 1 -2 -8 -4 13825.7 586.647 1 -2 -8 -5 2193.46 187.300 1 2 -9 -17 24.2023 41.6489 1 2 -9 -16 28.9317 69.7479 1 2 -9 -15 43.2120 22.4128 1 2 -9 -14-27.8815 62.6796 1 2 -9 -13-16.7296 31.3417 1 2 -9 -12-31.7451 78.6725 1 -2 -9 -6 412.608 77.9334 1 2 -10 -16 1.86290 54.4010 1 2 -10 -15-14.7196 31.0227 1 2 -10 -14 352.455 136.476 1 -2 -10 -7 46.6406 27.2858 1 -2 -12 -8 1198.60 123.252 1 3 0 -17 39.1654 68.4595 1 -3 0 17 133.971 135.379 1 -3 0 16-92.2916 154.914 1 3 0 -16-13.5880 81.0015 1 -3 0 15-72.7091 128.281 1 3 0 -15 99.2839 136.604 1 -3 0 14 21.3526 43.0318 1 3 0 -14 32.7647 59.4224 1 3 0 -13-2.77732 69.4635 1 -3 0 13 138.580 157.430 1 -3 0 12 23.7019 65.8581 1 3 0 -12-28.5925 91.9269 1 3 0 -11 21680.6 1314.34 1 -3 0 11 22945.3 1337.79 1 3 0 -10 8.82879 39.0307 1 -3 0 10 26.9798 57.4889 1 3 0 -9 16518.1 1040.87 1 -3 0 9 16771.7 1039.82 1 -3 0 8-80.4292 68.3709 1 3 0 -8 20.8746 68.6250 1 3 0 -7 83.4093 82.8726 1 -3 0 7 25.6835 61.9245 1 3 0 -6 24.3285 35.6539 1 -3 0 6-10.7183 31.6178 1 3 0 -5 28231.4 1199.58 1 -3 0 5 27997.1 1185.17 1 3 0 -4 33.0774 37.7673 1 -3 0 4 5.05046 24.2742 1 -3 0 3 107.798 62.4399 1 3 0 -3 32.7760 34.1144 1 3 0 -2 15.7187 30.6020 1 -3 0 2 1.00136 19.2503 1 -3 1 18 6323.96 837.267 1 3 -1 -17 154.661 141.968 1 -3 1 17 154.677 134.280 1 -3 -1 16 436.777 208.737 1 -3 1 16 640.133 254.305 1 3 -1 -16 591.516 229.406 1 3 1 -16 507.935 228.246 1 -3 -1 15-24.9479 38.0083 1 -3 1 15 3.15888 0.61049 1 3 1 -15-56.6039 88.7636 1 3 -1 -15-51.5149 27.9902 1 3 -1 -14 8907.45 866.916 1 -3 -1 14 10925.0 1008.38 1 3 1 -14 8864.41 926.220 1 -3 1 14 9199.87 904.102 1 -3 -1 13-6.14915 95.5835 1 -3 1 13 60.0786 94.3582 1 3 1 -13 11.7593 49.5658 1 3 -1 -13-16.0655 55.2903 1 3 1 -12 12542.0 985.805 1 3 -1 -12 12165.4 949.827 1 -3 -1 12 12359.8 1038.12 1 -3 1 12 12156.6 968.667 1 3 -1 -11 2914.84 434.394 1 -3 -1 11 2575.74 455.538 1 -3 1 11 2990.82 428.037 1 3 1 -11 2587.94 439.596 1 3 1 -10 63383.4 2403.80 1 -3 -1 10 63744.9 2425.18 1 3 -1 -10 63304.5 2306.15 1 -3 1 10 63489.8 2310.51 1 -3 -1 9 506.518 160.026 1 -3 1 9 448.006 151.381 1 3 -1 -9 603.158 168.619 1 3 1 -9 417.744 164.929 1 3 -1 -8 78747.9 2525.36 1 3 1 -8 79056.6 2584.97 1 -3 -1 8 78511.9 2590.78 1 -3 1 8 77091.0 2480.05 1 3 1 -7 116.706 69.9693 1 3 -1 -7 31.5625 24.8798 1 -3 1 7 96.4523 77.0245 1 3 1 -6 64996.4 2121.48 1 -3 -1 6 63375.6 2131.16 1 3 -1 -6 65281.0 2115.16 1 -3 1 6 68210.6 2117.61 1 -3 1 5 2565.03 311.872 1 -3 -1 5 2086.46 307.746 1 3 -1 -5 2289.50 300.881 1 3 1 -5 2604.66 326.383 1 3 -1 -4 97485.5 2616.15 1 -3 -1 4 103816. 2677.90 1 3 1 -4 100769. 2719.97 1 -3 -1 3 1158.18 197.562 1 3 1 -3 1192.94 198.743 1 -3 -1 2 367731. 7592.84 1 3 1 -2 366835. 7588.23 1 3 1 -1 507.712 119.463 1 -3 -1 1 484.690 116.484 1 -3 2 18-38.7605 135.477 1 3 -2 -18-51.9557 122.500 1 -3 2 17 300.893 133.132 1 3 -2 -17 29.7687 93.3665 1 3 2 -16-7.54331 96.4411 1 3 -2 -16 77.0025 113.776 1 -3 -2 16-21.0866 87.0866 1 -3 2 16 43.3550 43.6879 1 -3 -2 15 15.6131 65.8094 1 -3 2 15-49.2119 101.207 1 3 2 -15 34.8958 87.2653 1 3 -2 -15 32.1524 31.1681 1 -3 2 14 10.8491 14.4734 1 3 2 -14 165.912 169.943 1 -3 -2 14-18.0018 97.8807 1 3 -2 -14 5.49154 14.6519 1 -3 2 13 1952.34 395.387 1 3 -2 -13 2628.83 443.444 1 3 2 -13 2553.50 470.268 1 -3 -2 13 2057.84 460.790 1 3 -2 -12 1003.43 273.975 1 -3 2 12 1466.75 321.476 1 -3 -2 12 1544.64 379.428 1 3 2 -12 1264.97 320.626 1 3 -2 -11 57.5933 82.6720 1 -3 2 11 19.7996 51.1282 1 3 2 -11 10.5548 70.3437 1 -3 -2 11-16.9372 90.3033 1 3 2 -10 1701.66 351.716 1 -3 -2 10 1472.50 338.318 1 3 -2 -10 1492.17 302.962 1 -3 2 10 1430.06 294.868 1 3 -2 -9-29.3601 23.3352 1 -3 2 9 43.5921 48.4621 1 3 2 -9-24.7416 50.8778 1 -3 -2 9-30.8451 52.1584 1 -3 2 8 1608.60 296.950 1 -3 -2 8 1492.81 315.523 1 3 2 -8 1730.37 327.964 1 3 -2 -8 1792.00 307.194 1 -3 2 7 17.2112 22.0825 1 -3 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1912.46 196.411 1 3 3 2 9110.36 423.826 1 3 3 3 3423.38 224.764 1 3 3 10 26357.8 981.964 1 3 3 11 577.035 134.502 1 3 3 12 33545.9 1258.04 1 3 3 13 103.353 79.0673 1 3 3 14 6111.66 536.772 1 3 3 15 1114.83 224.997 1 3 3 16 2716.95 401.346 1 3 3 17 19.6294 52.3292 1 3 3 18 1782.61 340.810 1 -3 4 19 43.1866 30.7014 1 3 -4 -19 85.2801 69.9610 1 -3 4 18-15.7103 78.5759 1 3 -4 -18 59.8802 93.5560 1 3 -4 -17 17.9116 87.1807 1 -3 4 17 68.2265 61.2584 1 -3 4 16 80.6053 53.4361 1 3 -4 -16-2.85437 66.3392 1 -3 4 15 179.955 118.864 1 3 -4 -15 234.393 144.408 1 3 -4 -14 2.53657 38.2525 1 3 4 -14 14.5211 79.8037 1 -3 -4 14-7.94766 56.0559 1 -3 4 14-63.4700 89.2284 1 3 -4 -13 273.626 131.308 1 -3 -4 13 58.7003 39.4059 1 -3 4 13 167.103 105.799 1 -3 4 12 2561.09 417.179 1 -3 -4 12 2719.70 509.228 1 3 -4 -12 2578.72 413.047 1 3 4 -12 2549.44 470.221 1 3 4 -11 4605.34 629.620 1 -3 -4 11 4290.67 619.120 1 3 -4 -11 3890.82 528.531 1 -3 4 11 4414.68 522.418 1 -3 -4 10-2.86414 21.5963 1 3 4 -10-8.01901 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193.107 1 8 2 -9 239.695 147.909 1 -8 -2 8 12588.1 1166.44 1 8 2 -8 11689.4 1200.35 1 -8 -2 7 470.186 222.563 1 8 2 -7 215.713 148.394 1 -8 -2 6 12258.0 1108.03 1 8 2 -6 12179.1 1117.77 1 8 2 -5 463.200 211.670 1 -8 -2 5 598.341 200.105 1 8 2 -4 14745.0 1188.60 1 8 3 -9-33.0144 62.2342 1 -8 -3 9-19.7107 69.7103 1 8 3 -8 1207.38 396.306 1 -8 -3 8 1897.15 457.282 1 -8 -3 7 478.581 224.821 1 8 3 -7 679.668 275.921 1 -8 -3 6 1535.98 394.661 1 8 3 -6 753.275 255.944 1 -8 -3 5 259.351 139.035 1 8 3 -5 93.3707 83.4645 1 8 3 -4 1435.72 362.523 1 -8 -3 4 1269.65 320.082 1 8 3 -3 5.66423 21.3545 1 8 3 -2 2919.17 500.186 1 8 4 -9 716.155 306.539 1 -8 -4 9 1688.70 456.779 1 8 4 -8 7073.74 881.589 1 -8 -4 8 6659.59 900.047 1 8 4 -7 171.784 127.823 1 -8 -4 7 172.417 155.868 1 -8 -4 6 5568.05 745.790 1 8 4 -6 5753.78 798.232 1 -8 -4 5-84.2216 115.649 1 8 4 -5-32.7516 81.9105 1 -8 -4 4 2629.50 507.722 1 8 4 -4 2038.83 418.121 1 -8 -4 3 5045.23 654.726 1 8 4 -3 4718.66 653.168 1 8 4 -2 13532.1 1079.86 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752.569 1 8 6 3 41.8179 28.6748 1 8 6 4 3947.03 460.120 1 8 6 5 1140.20 242.900 1 8 6 6 6489.44 581.752 1 8 7 -7-69.1040 100.277 1 -8 -7 7-3.73526 68.9896 1 -8 -7 6-45.6777 155.618 1 8 7 -6-92.2680 119.672 1 -8 -7 5-22.9046 62.9011 1 8 7 -5-3.31147 84.6729 1 -8 -7 4 216.412 117.272 1 8 7 -4 258.382 142.285 1 8 7 -3 164.799 122.210 1 -8 -7 3 304.010 185.779 1 8 7 -2 15.7786 28.0852 1 -8 -7 2 149.929 129.253 1 8 7 -1-121.169 99.2503 1 -8 -7 1 6.92444 30.1650 1 8 7 0 77.7536 83.7541 1 -8 -7 0-8.50187 22.6724 1 8 7 1 748.415 220.559 1 8 7 2 191.117 115.336 1 8 7 3 39.7285 27.6380 1 8 7 4 48.9600 74.3732 1 8 7 5 344.165 135.199 1 8 7 6-1.29628 37.8544 1 8 7 7 102.870 49.5447 1 8 7 8 15.2090 52.9673 1 8 7 9-2.61155 15.3934 1 8 7 10 0.72362 12.2002 1 8 7 11 2.83451 19.8199 1 8 8 -7 81.1432 61.8156 1 -8 -8 7 51.2481 78.6519 1 8 8 -6 1162.00 342.517 1 -8 -8 6 1788.68 441.031 1 -8 -8 5 66.2144 101.402 1 8 8 -5 10.0925 94.9125 1 -8 -8 4 3861.75 615.425 1 8 8 -4 2657.56 496.778 1 -8 -8 3 2084.96 431.583 1 8 8 -3 1432.10 350.452 1 -8 -8 2 4724.47 607.431 1 8 8 -2 3419.28 525.759 1 -8 -8 1 35.5244 52.0745 1 8 8 -1 92.8285 89.2978 1 -8 -8 0 6892.77 663.409 1 8 8 0 4944.34 582.226 1 -8 -8 -1-11.8053 27.7650 1 8 8 1 87.5670 86.8632 1 8 8 2 3242.30 427.767 1 8 8 3 1263.51 252.000 1 8 8 4 2910.44 376.328 1 8 8 5 10.3615 42.0045 1 8 8 6 989.428 202.353 1 8 8 7 73.5763 41.1885 1 8 8 8 203.773 77.8722 1 8 8 9 22.9530 19.9885 1 8 9 -6-51.8219 133.861 1 -8 -9 6 215.768 201.830 1 8 9 -5-6.89530 41.1057 1 -8 -9 5 85.1366 121.799 1 8 9 -4-54.0166 37.8848 1 -8 -9 4-6.28082 91.7089 1 -8 -9 3 32.1536 74.7534 1 8 9 -3 113.204 109.440 1 -8 -9 2 191.897 108.807 1 8 9 -2-2.66081 34.7911 1 8 9 -1-2.43625 22.5103 1 -8 -9 1 85.5402 117.276 1 -8 -9 0 200.067 99.7986 1 8 9 0 175.117 115.848 1 -8 -9 -1 1132.73 246.773 1 8 9 1 353.727 138.328 1 8 9 2 25.3223 63.2381 1 8 9 3 116.249 89.4850 1 8 9 4 1.42038 28.3352 1 8 9 5 88.5210 68.4556 1 8 9 6 36.0932 39.6481 1 8 10 -5 27.5246 113.080 1 -8 -10 5 47.1553 147.287 1 8 10 -4 1386.61 423.528 1 -8 -10 4 3788.67 589.546 1 -8 -10 3 115.686 123.525 1 8 10 -3 5.83232 15.5876 1 -8 -10 2 557.584 231.183 1 8 10 -2 177.424 120.103 1 -8 -10 1 50.2324 46.3981 1 8 10 -1 56.4550 59.9791 1 8 10 0 1106.34 277.182 1 -8 -10 0 2005.19 347.481 1 -8 -10 -1 11.8805 40.8897 1 8 10 1 35.9651 76.0780 1 8 10 2 432.533 166.165 1 -8 -10 -2 1396.86 249.536 1 8 10 3-1.57082 34.5308 1 8 10 4 1868.45 276.876 1 -8 -11 5-245.634 166.207 1 8 11 -4-13.0621 92.1325 1 -8 -11 4 123.776 120.209 1 8 11 -3 59.9311 135.569 1 -8 -11 3 60.9766 91.9597 1 -8 -11 2 27.9693 39.4631 1 8 11 -2 65.7940 102.316 1 -8 -11 1-28.3418 76.4846 1 8 11 -1 9.94008 68.8447 1 8 11 0-42.5214 85.2122 1 -8 -11 0-2.31705 50.9368 1 -8 -11 -1-83.4676 88.1816 1 8 11 1 11.9145 74.8663 1 -8 -11 -2 23.7632 32.3384 1 8 11 2 76.4951 62.2030 1 8 11 3-65.5276 102.261 1 8 12 -4 517.638 204.723 1 -8 -12 4 1278.93 402.795 1 8 12 -3 9.30190 85.9020 1 -8 -12 3-80.4666 42.0403 1 8 12 -2 173.711 126.194 1 -8 -12 2 287.490 153.332 1 -8 -12 1-60.2586 104.536 1 -8 -12 0 173.916 80.3996 1 -8 -12 -1 4.17756 31.4989 1 -8 -12 -2 357.490 134.594 1 -8 -13 3 13.3024 139.612 1 -8 -13 2-29.7611 127.928 1 -8 -13 1-82.3410 73.6015 1 -8 -13 0 2.42676 38.8155 1 -8 -13 -1-34.2013 37.8040 1 -8 -13 -2 32.8559 58.3947 1 -8 -14 2 401.555 220.461 1 -8 -14 1 119.049 76.3642 1 -8 -14 0 297.838 162.423 1 -9 -2 7 193.927 174.428 1 9 2 -7 151.887 175.717 1 9 2 -6 27.5963 51.4882 1 -9 -3 7 269.720 175.554 1 9 3 -7 97.6020 98.6749 1 -9 -3 6 1898.08 461.871 1 9 3 -6 1195.21 383.981 1 9 3 -5 67.2177 77.1206 1 9 3 -4 4974.55 714.422 1 9 4 -7 565.046 282.183 1 -9 -4 7 679.306 277.743 1 -9 -4 6 29.3468 87.4996 1 9 4 -6 214.056 150.949 1 9 4 -5 139.466 172.883 1 -9 -4 5 13.6358 40.6648 1 -9 -4 4 67.1825 29.5989 1 9 4 -4 143.686 135.436 1 9 4 -3 789.685 302.922 1 9 4 -2-3.08644 73.5919 1 -9 -5 7 51.1871 75.6933 1 9 5 -7 8.27471 49.3279 1 9 5 -6 958.334 334.905 1 -9 -5 6 1148.01 373.265 1 9 5 -5 55.0801 61.9314 1 -9 -5 5 109.759 155.180 1 9 5 -4 4553.17 712.166 1 -9 -5 4 4996.56 729.635 1 -9 -5 3 270.522 178.479 1 9 5 -3 26.3520 74.5692 1 9 5 -2 3426.95 606.140 1 9 5 -1 288.911 176.514 1 9 5 0 6240.90 749.474 1 9 5 1 95.7533 97.8220 1 9 6 -6 108.925 127.966 1 -9 -6 6 478.296 211.616 1 9 6 -5 64.9816 101.850 1 -9 -6 5-6.91798 66.4952 1 9 6 -4-51.7582 105.682 1 -9 -6 4 51.2245 102.416 1 9 6 -3 25.5895 29.5404 1 -9 -6 3 6.07975 56.1449 1 -9 -6 2 14.0680 42.4292 1 9 6 -2-6.03255 48.2448 1 9 6 -1 22.8791 76.2399 1 9 6 0 16.0674 45.1503 1 9 6 1 362.037 182.223 1 9 6 2 98.8552 99.5914 1 9 6 3 159.980 118.708 1 9 6 4 218.512 108.549 1 -9 -7 6 2758.44 571.094 1 9 7 -6 1274.54 377.144 1 9 7 -5-32.8563 70.1788 1 -9 -7 5 35.8177 33.0764 1 9 7 -4 2532.54 515.956 1 -9 -7 4 3612.07 620.564 1 9 7 -3 429.126 211.306 1 -9 -7 3 794.716 262.503 1 9 7 -2 1882.68 395.877 1 -9 -7 2 3141.65 527.921 1 9 7 -1 262.311 145.071 1 9 7 0 2521.60 437.475 1 9 7 1-61.9498 77.2810 1 9 7 2 1800.06 345.638 1 9 7 3-10.3788 22.1352 1 9 7 4 3342.02 468.818 1 9 7 5 48.0753 82.2189 1 9 7 6 3087.63 421.023 1 9 7 7 47.9419 64.4051 1 9 7 8 1210.49 243.740 1 -9 -8 5 25.8767 55.8088 1 9 8 -5 297.734 140.332 1 -9 -8 4-13.5239 95.3872 1 9 8 -4-58.4727 57.9948 1 -9 -8 3 339.646 173.531 1 9 8 -3 241.079 143.494 1 -9 -8 2 225.400 142.544 1 9 8 -2 108.809 106.388 1 9 8 -1 124.678 112.925 1 -9 -8 1 268.472 137.546 1 9 8 0 212.656 118.506 1 9 8 1 193.510 115.330 1 9 8 2 19.2701 37.8630 1 9 8 3 391.519 163.046 1 9 8 4 22.8674 35.0935 1 9 8 5 120.387 72.6845 1 9 8 6 64.8049 54.6953 1 9 8 7-11.1225 60.3894 1 9 8 8 248.178 99.8263 1 -9 -9 5-41.5651 133.639 1 9 9 -5-66.8155 142.717 1 -9 -9 4 1367.57 365.111 1 9 9 -4 969.646 343.603 1 9 9 -3-199.197 148.357 1 -9 -9 3 3.17814 81.2808 1 -9 -9 2 2403.54 434.272 1 9 9 -2 1457.79 377.524 1 9 9 -1 13.7273 25.3586 1 -9 -9 1 42.3685 94.7094 1 -9 -9 0 2236.83 397.330 1 9 9 0 1413.76 328.140 1 9 9 1-34.6436 59.0580 1 9 9 2 2574.79 402.185 1 9 9 3 62.5806 37.8487 1 9 9 4 1316.08 287.121 1 9 9 5 67.1498 30.8381 1 9 9 6 610.767 167.113 1 9 9 7-26.6423 48.5482 1 -9 -10 4 89.0917 164.546 1 9 10 -4-129.162 147.727 1 -9 -10 3-26.2147 90.7808 1 9 10 -3 42.1363 66.9293 1 9 10 -2-23.9625 93.1207 1 -9 -10 2-32.5256 105.755 1 -9 -10 1 26.4815 19.9779 1 9 10 -1-104.759 138.664 1 -9 -10 0 14.8782 60.5855 1 9 10 0 2.51870 67.1437 1 9 10 1-132.784 128.622 1 9 10 2-24.7105 60.1355 1 9 10 3-76.9511 73.7635 1 9 10 4 1.59613 45.0304 1 9 10 5-21.9439 52.7308 1 -9 -11 3-86.7293 117.985 1 9 11 -3-109.016 118.451 1 9 11 -2 208.834 117.706 1 -9 -11 2 785.908 259.021 1 -9 -11 1-38.0676 59.7738 1 9 11 -1 16.1737 60.9753 1 9 11 0 137.385 94.4574 1 -9 -11 0 415.655 170.040 1 -9 -11 -1-8.77184 40.5022 1 9 11 1 11.1195 70.1469 1 9 11 2 83.9034 85.2216 1 9 11 3-30.0515 41.0857 1 -9 -12 3-135.847 111.620 1 9 12 -3 93.6584 155.924 1 9 12 -2-55.8817 115.231 1 -9 -12 2 83.4733 71.8488 1 9 12 -1 59.0873 73.0166 1 -9 -12 1-25.1006 77.2657 1 -9 -12 0 32.0381 82.0586 1 9 12 0 31.8463 13.0743 1 -9 -12 -1-140.096 119.875 1 9 12 1 24.5436 114.727 1 9 12 2-38.4912 80.1058 1 -9 -13 2 467.363 224.793 1 -9 -13 1 5.66319 64.0508 1 -9 -13 0 832.763 244.162 1 10 4 -5 991.447 346.770 1 10 4 -4 1919.14 480.405 1 -10 -5 5 221.003 179.436 1 10 5 -5 50.0168 96.8932 1 10 5 -4-7.88593 96.3364 1 10 5 -3 275.943 185.877 1 10 5 -2 57.7648 79.3714 1 10 5 -1-39.7428 84.6865 1 10 6 -4 3529.56 625.332 1 -10 -6 4 4232.28 722.892 1 10 6 -3 80.1500 111.592 1 10 6 -2 1056.94 360.461 1 10 6 -1 6.48199 34.5595 1 10 6 0 263.739 168.776 1 10 6 1 5.89532 31.4316 1 10 7 -4 3.79487 53.5316 1 -10 -7 4 29.4963 65.1983 1 -10 -7 3 144.409 142.169 1 10 7 -3 268.909 185.833 1 10 7 -2 33.6198 93.1415 1 10 7 -1 138.633 106.274 1 10 7 0 102.989 120.520 1 10 7 1 16.5425 81.8447 1 10 7 2 57.2644 73.4418 1 10 7 3 14.4703 49.8007 1 10 7 4-6.84568 34.4112 1 10 8 -3-10.6209 68.0575 1 -10 -8 3-27.3545 87.4308 1 10 8 -2 251.887 135.979 1 -10 -8 2 601.565 257.002 1 10 8 -1-3.06524 46.2239 1 10 8 0 1674.26 379.307 1 10 8 1 184.062 149.723 1 10 8 2 1596.35 358.746 1 10 8 3 49.7738 40.0172 1 10 8 4 1507.99 340.607 1 10 8 5-9.60530 86.3034 1 10 8 6 434.542 171.820 1 10 8 7 26.4192 62.5574 1 -10 -9 3 167.566 159.997 1 10 9 -3-3.57125 46.6645 1 -10 -9 2 22.1542 44.6615 1 10 9 -2 125.622 119.548 1 10 9 -1-85.2583 90.4030 1 10 9 0 53.5727 123.970 1 10 9 1 158.976 111.199 1 10 9 2-23.8377 59.6136 1 10 9 3 15.1582 71.1706 1 10 9 4 5.88722 47.9465 1 10 9 5 45.8205 21.0273 1 -10 -10 2 156.733 123.117 1 10 10 -2 61.8638 30.1333 1 -10 -10 1-34.7139 46.2716 1 10 10 -1-2.99174 84.4042 1 10 10 0 195.831 134.827 1 10 10 1-7.56728 19.0196 1 10 10 2 2.29475 32.3700 1 10 10 3 33.0255 42.6263 1 10 10 4 94.3334 34.2066 1 -10 -11 2 101.325 120.567 1 10 11 -2 16.2559 109.636 1 -10 -11 1 76.6958 107.824 1 10 11 -1 5.96441 91.3412 1 10 11 0-8.17645 35.5943 1 10 11 1 34.5020 49.1670 1 10 11 2 30.9786 39.1321 1 -10 -12 1-29.7322 52.5777 1 10 12 -1-26.6865 35.3540 1 10 12 0 62.2307 100.165 1 -10 -12 0 649.283 233.453 1 11 6 -2-113.316 139.768 1 11 6 -1 253.755 173.512 1 11 7 -2 456.286 262.901 1 11 7 -1-21.3270 50.1417 1 11 7 0 1167.71 355.646 1 11 7 1-116.988 128.402 1 11 8 -1-13.7003 48.3151 1 11 8 0 60.5406 81.4809 1 11 8 1-75.0309 91.9315 1 11 8 2 22.5656 42.5383 1 11 8 3 57.6405 65.5287 1 11 8 4 67.2827 42.5095 1 11 9 -1 77.9069 143.350 1 11 9 0 287.152 181.611 1 11 9 1-5.75563 43.3976 1 11 9 2 213.658 118.346 1 11 9 3 9.88047 45.6214 1 11 9 4 72.3572 77.2052 1 11 10 -1 200.727 180.179 1 11 10 0 34.0029 57.0950 1 11 10 1 204.646 135.595 1 11 10 2-109.275 89.9217 1 11 11 0 127.283 148.106 1 12 9 1 3.25657 91.8750 1 12 9 2-123.731 134.636 1 0 0 0 0.00 0.00 0 TITL EtaKCrF_c6_p02_f2_152_R15_RO in P2(1)/n REM P2(1)/n (#14 in standard setting) CELL 0.41115 7.989959 9.722591 12.276467 90.0000 90.2403 90.0000 ZERR 2.00 0.000537 0.000642 0.000482 0.0000 0.0050 0.0000 LATT 1 SYMM -x+1/2, y+1/2,-z+1/2 SFAC C H N O K Cr UNIT 20.00 44.00 4.00 24.00 2.00 2.00 TREF HKLF 4 END ; _shelx_hkl_checksum 89948 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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 Cr1 Cr 0.500000 0.500000 0.500000 0.0392(3) Uani 1 2 d S . P . . K1 K 0.500000 0.500000 1.000000 0.0438(3) Uani 1 2 d S . P . . C1 C 0.7795(6) 0.3079(5) 0.4758(3) 0.0589(11) Uani 1 1 d . U . . . H1 H 0.744055 0.271586 0.541914 0.071 Uiso 1 1 calc R U . . . C2 C 0.2929(6) 0.2597(5) 0.5425(3) 0.0595(11) Uani 1 1 d . U . . . H2 H 0.220761 0.296583 0.490488 0.071 Uiso 1 1 calc R U . . . C3 C 0.5803(6) 0.5223(5) 0.7314(3) 0.0596(11) Uani 1 1 d . U . . . H3 H 0.474458 0.485008 0.741992 0.071 Uiso 1 1 calc R U . . . O1 O 0.6983(4) 0.4095(3) 0.4377(2) 0.0528(7) Uani 1 1 d . U . . . O2 O 0.9010(4) 0.2538(4) 0.4325(3) 0.0699(10) Uani 1 1 d . U . . . O3 O 0.4247(4) 0.3251(3) 0.5645(2) 0.0513(7) Uani 1 1 d . U . . . O4 O 0.2533(5) 0.1502(4) 0.5852(3) 0.0816(11) Uani 1 1 d . U . . . O5 O 0.6299(4) 0.5357(3) 0.63370(19) 0.0522(7) Uani 1 1 d . U . . . O6 O 0.6595(5) 0.5542(5) 0.8118(2) 0.0771(11) Uani 1 1 d . U . . . N1 N 1.0028(5) 0.4015(5) 0.2474(3) 0.0602(10) Uani 1 1 d . U . . . H1A H 0.987082 0.350521 0.306709 0.090 Uiso 1 1 calc R U . . . H1B H 1.109735 0.396950 0.227728 0.090 Uiso 1 1 calc R U . . . H1C H 0.938453 0.370088 0.193556 0.090 Uiso 1 1 calc R U . . . C4 C 0.9575(9) 0.5481(7) 0.2715(7) 0.094(2) Uani 1 1 d . U . . . H4A H 0.838800 0.553929 0.286943 0.113 Uiso 1 1 calc R U . . . H4B H 1.018180 0.578663 0.335654 0.113 Uiso 1 1 calc R U . . . C5 C 0.9946(14) 0.6325(13) 0.1859(12) 0.160(5) Uani 1 1 d . U . . . H5A H 0.934226 0.602774 0.122417 0.241 Uiso 1 1 calc R U . . . H5B H 1.112648 0.628924 0.171825 0.241 Uiso 1 1 calc R U . . . H5C H 0.963126 0.725158 0.203481 0.241 Uiso 1 1 calc R U . . . 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 Cr1 0.0321(6) 0.0519(6) 0.0336(3) 0.0019(2) -0.0001(4) -0.0007(2) K1 0.0418(8) 0.0518(8) 0.0380(5) 0.0012(3) 0.0031(5) 0.0031(3) C1 0.048(3) 0.069(3) 0.060(2) 0.0102(19) 0.003(2) 0.0071(17) C2 0.051(3) 0.070(3) 0.0571(19) 0.0099(18) -0.005(2) -0.0114(17) C3 0.040(3) 0.101(4) 0.0370(15) 0.0025(16) -0.0023(19) -0.0064(18) O1 0.045(2) 0.065(2) 0.0490(12) 0.0021(11) 0.0050(14) 0.0055(10) O2 0.055(2) 0.074(3) 0.0809(19) 0.0158(16) 0.015(2) 0.0177(13) O3 0.0426(19) 0.059(2) 0.0520(12) 0.0061(11) -0.0026(13) -0.0071(9) O4 0.077(3) 0.081(3) 0.086(2) 0.0235(18) -0.014(2) -0.0348(18) O5 0.0417(19) 0.076(2) 0.0383(10) 0.0015(11) 0.0001(12) -0.0029(11) O6 0.048(3) 0.146(4) 0.0373(12) -0.0061(16) -0.0006(16) -0.0094(18) N1 0.047(3) 0.073(3) 0.0601(18) 0.0040(14) -0.005(2) -0.0080(13) C4 0.055(4) 0.088(5) 0.139(5) 0.003(4) 0.019(4) 0.003(3) C5 0.110(8) 0.126(8) 0.245(11) 0.087(8) -0.036(9) -0.006(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0001 0.0005 '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' N N 0.0006 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0018 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.0805 0.0845 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cr Cr 0.1612 0.2219 '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 O5 Cr1 O5 180.0(2) 3_666 . ? O5 Cr1 O1 91.12(12) 3_666 . ? O5 Cr1 O1 88.88(13) . . ? O5 Cr1 O1 88.88(13) 3_666 3_666 ? O5 Cr1 O1 91.12(12) . 3_666 ? O1 Cr1 O1 180.00(10) . 3_666 ? O5 Cr1 O3 91.28(12) 3_666 . ? O5 Cr1 O3 88.72(12) . . ? O1 Cr1 O3 91.04(11) . . ? O1 Cr1 O3 88.96(11) 3_666 . ? O5 Cr1 O3 88.72(12) 3_666 3_666 ? O5 Cr1 O3 91.28(12) . 3_666 ? O1 Cr1 O3 88.96(11) . 3_666 ? O1 Cr1 O3 91.04(11) 3_666 3_666 ? O3 Cr1 O3 180.0 . 3_666 ? O6 K1 O6 180.0(2) . 3_667 ? O6 K1 O4 94.67(12) . 4_666 ? O6 K1 O4 85.33(12) 3_667 4_666 ? O6 K1 O4 85.33(12) . 2_556 ? O6 K1 O4 94.67(12) 3_667 2_556 ? O4 K1 O4 180.0 4_666 2_556 ? O6 K1 O2 93.11(11) . 4_566 ? O6 K1 O2 86.89(11) 3_667 4_566 ? O4 K1 O2 81.03(14) 4_666 4_566 ? O4 K1 O2 98.97(14) 2_556 4_566 ? O6 K1 O2 86.89(11) . 2_656 ? O6 K1 O2 93.11(11) 3_667 2_656 ? O4 K1 O2 98.97(14) 4_666 2_656 ? O4 K1 O2 81.03(14) 2_556 2_656 ? O2 K1 O2 180.0 4_566 2_656 ? O6 K1 C3 160.79(12) . 3_667 ? O6 K1 C3 19.21(12) 3_667 3_667 ? O4 K1 C3 74.43(11) 4_666 3_667 ? O4 K1 C3 105.57(11) 2_556 3_667 ? O2 K1 C3 100.56(10) 4_566 3_667 ? O2 K1 C3 79.44(10) 2_656 3_667 ? O6 K1 C3 19.21(12) . . ? O6 K1 C3 160.79(12) 3_667 . ? O4 K1 C3 105.57(11) 4_666 . ? O4 K1 C3 74.43(11) 2_556 . ? O2 K1 C3 79.44(10) 4_566 . ? O2 K1 C3 100.56(10) 2_656 . ? C3 K1 C3 180.00(16) 3_667 . ? O6 K1 C2 87.14(12) . 4_666 ? O6 K1 C2 92.86(12) 3_667 4_666 ? O4 K1 C2 17.85(11) 4_666 4_666 ? O4 K1 C2 162.15(12) 2_556 4_666 ? O2 K1 C2 65.28(13) 4_566 4_666 ? O2 K1 C2 114.72(13) 2_656 4_666 ? C3 K1 C2 86.40(11) 3_667 4_666 ? C3 K1 C2 93.60(11) . 4_666 ? O6 K1 C2 92.86(12) . 2_556 ? O6 K1 C2 87.14(12) 3_667 2_556 ? O4 K1 C2 162.15(12) 4_666 2_556 ? O4 K1 C2 17.85(11) 2_556 2_556 ? O2 K1 C2 114.72(13) 4_566 2_556 ? O2 K1 C2 65.28(13) 2_656 2_556 ? C3 K1 C2 93.60(11) 3_667 2_556 ? C3 K1 C2 86.40(11) . 2_556 ? C2 K1 C2 180.0 4_666 2_556 ? O6 K1 C1 109.61(11) . 4_566 ? O6 K1 C1 70.39(11) 3_667 4_566 ? O4 K1 C1 86.92(14) 4_666 4_566 ? O4 K1 C1 93.08(15) 2_556 4_566 ? O2 K1 C1 17.91(8) 4_566 4_566 ? O2 K1 C1 162.09(8) 2_656 4_566 ? C3 K1 C1 85.96(11) 3_667 4_566 ? C3 K1 C1 94.03(11) . 4_566 ? C2 K1 C1 74.27(13) 4_666 4_566 ? C2 K1 C1 105.73(13) 2_556 4_566 ? O6 K1 C1 70.39(11) . 2_656 ? O6 K1 C1 109.61(11) 3_667 2_656 ? O4 K1 C1 93.08(15) 4_666 2_656 ? O4 K1 C1 86.92(14) 2_556 2_656 ? O2 K1 C1 162.09(8) 4_566 2_656 ? O2 K1 C1 17.91(8) 2_656 2_656 ? C3 K1 C1 94.04(11) 3_667 2_656 ? C3 K1 C1 85.97(11) . 2_656 ? C2 K1 C1 105.73(13) 4_666 2_656 ? C2 K1 C1 74.27(13) 2_556 2_656 ? C1 K1 C1 180.0 4_566 2_656 ? O2 C1 O1 125.3(4) . . ? O2 C1 K1 43.0(2) . 2_646 ? O1 C1 K1 163.0(3) . 2_646 ? O2 C1 H1 117.4 . . ? O1 C1 H1 117.4 . . ? K1 C1 H1 75.9 2_646 . ? O4 C2 O3 124.2(5) . . ? O4 C2 K1 42.4(3) . 2_546 ? O3 C2 K1 163.8(4) . 2_546 ? O4 C2 H2 117.9 . . ? O3 C2 H2 117.9 . . ? K1 C2 H2 76.3 2_546 . ? O6 C3 O5 125.4(4) . . ? O6 C3 K1 47.10(19) . . ? O5 C3 K1 172.5(3) . . ? O6 C3 H3 117.3 . . ? O5 C3 H3 117.3 . . ? K1 C3 H3 70.2 . . ? C1 O1 Cr1 127.9(2) . . ? C1 O2 K1 119.1(3) . 2_646 ? C2 O3 Cr1 127.3(3) . . ? C2 O4 K1 119.7(3) . 2_546 ? C3 O5 Cr1 127.1(3) . . ? C3 O6 K1 113.7(3) . . ? C4 N1 H1A 109.5 . . ? C4 N1 H1B 109.5 . . ? H1A N1 H1B 109.5 . . ? C4 N1 H1C 109.5 . . ? H1A N1 H1C 109.5 . . ? H1B N1 H1C 109.5 . . ? C5 C4 N1 111.5(7) . . ? C5 C4 H4A 109.3 . . ? N1 C4 H4A 109.3 . . ? C5 C4 H4B 109.3 . . ? N1 C4 H4B 109.3 . . ? H4A C4 H4B 108.0 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? 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 Cr1 O5 1.969(3) 3_666 ? Cr1 O5 1.969(3) . ? Cr1 O1 1.970(2) . ? Cr1 O1 1.970(2) 3_666 ? Cr1 O3 1.971(3) . ? Cr1 O3 1.971(3) 3_666 ? K1 O6 2.695(2) . ? K1 O6 2.695(2) 3_667 ? K1 O4 2.703(4) 4_666 ? K1 O4 2.703(4) 2_556 ? K1 O2 2.720(3) 4_566 ? K1 O2 2.720(3) 2_656 ? K1 C3 3.369(3) 3_667 ? K1 C3 3.369(3) . ? K1 C2 3.480(5) 4_666 ? K1 C2 3.480(5) 2_556 ? K1 C1 3.485(5) 4_566 ? K1 C1 3.485(5) 2_656 ? C1 O2 1.227(5) . ? C1 O1 1.270(5) . ? C1 H1 0.9300 . ? C2 O4 1.229(5) . ? C2 O3 1.259(5) . ? C2 H2 0.9300 . ? C3 O6 1.210(6) . ? C3 O5 1.272(4) . ? C3 H3 0.9300 . ? N1 C4 1.500(9) . ? N1 H1A 0.8900 . ? N1 H1B 0.8900 . ? N1 H1C 0.8900 . ? C4 C5 1.366(12) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ?