#------------------------------------------------------------------------------ #$Date: 2026-06-03 05:57:31 +0100 (Wed, 03 Jun 2026) $ #$Revision: 306174 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/91/2109102.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2109102 loop_ _publ_author_name 'Likhacheva, Anna Yu.' 'Rashchenko, Sergey V.' 'Ignatov, Mark A.' 'Romanenko, Alexandr V.' 'Shatsky, Anton F.' _publ_section_title ; Novel dense crystal structure of high-pressure synthetic K8Ca3(CO3)7 as described through cation-carbon nets ; _journal_name_full ;Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials ; _journal_page_first 466 _journal_volume 81 _journal_year 2025 _chemical_formula_sum 'C7 Ca0 K11 O21' _chemical_formula_weight 850.1 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 60.025(6) _cell_angle_beta 89.996(4) _cell_angle_gamma 89.971(4) _cell_formula_units_Z 3 _cell_length_a 7.1358(3) _cell_length_b 16.3645(9) _cell_length_c 16.3660(10) _cell_measurement_reflns_used 6195 _cell_measurement_temperature 293 _cell_measurement_theta_max 25.86 _cell_measurement_theta_min 2.42 _cell_volume 1655.50(18) _computing_cell_refinement 'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024) (IMPORT)' _computing_data_reduction 'CrysAlisPro 1.171.43.136a (Rigaku OD, 2024)' _diffrn_ambient_temperature 293 _diffrn_detector 'CCD plate' _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'esperanto-CrysAlisPro-abstract goniometer imported esperanto images' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.2643 _diffrn_reflns_av_unetI/netI 0.1333 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_number 49964 _diffrn_reflns_theta_full 26.37 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_min 2.49 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 2.231 _exptl_absorpt_correction_T_max 1 _exptl_absorpt_correction_T_min 0.977 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.136a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_density_diffrn 2.5582 _exptl_crystal_description plate _exptl_crystal_F_000 1257 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.02 _refine_diff_density_max 1.44 _refine_diff_density_min -0.92 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_gt 1.5652 _refine_ls_goodness_of_fit_ref 1.3430 _refine_ls_number_constraints 4 _refine_ls_number_parameters 266 _refine_ls_number_reflns 6755 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1927 _refine_ls_R_factor_gt 0.0599 _refine_ls_shift/su_max 0.0425 _refine_ls_shift/su_mean 0.0118 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.02P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0973 _refine_ls_wR_factor_ref 0.1335 _reflns_number_gt 2776 _reflns_number_total 6755 _reflns_threshold_expression I>3\s(I) _cod_data_source_file yh5043sup1.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the built-in table derived from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated on 2014-11-21. Automatic conversion script Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas ; _cod_original_cell_volume 1655.49(18) _cod_database_code 2109102 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K1 K 0.9973(18) 0.8530(8) 0.1493(7) Uani 0.025(5) 2 1 d . . . K2 K 0.0031(18) 0.4995(9) 0.1473(7) Uani 0.030(5) 2 1 d . . . K3 K 0.5010(18) 0.8094(8) 0.1933(8) Uani 0.037(5) 2 1 d . . . K4 K 0.5036(18) 0.4985(11) 0.1889(8) Uani 0.037(6) 2 1 d . . . K5 K 1.499(2) 0.8106(7) 0.5004(11) Uani 0.030(5) 2 1 d . . . K6 K 0.9998(16) 0.8557(7) 0.4973(10) Uani 0.024(5) 2 1 d . . . K7 K 0.6667(17) 1.0607(11) 0.0614(10) Uani 0.063(6) 2 1 d . . . K8 K 0.6500(12) 1.0607(9) 0.3777(6) Uiso 0.031(2) 2 1 d . . . K9 K 1.3433(18) 0.6225(8) -0.0625(9) Uani 0.050(5) 2 1 d . . . K10 K 1.1901(19) 0.5999(10) 0.6039(9) Uani 0.072(6) 2 1 d . . . K11 K 0.2021(16) 0.6029(11) 0.2951(8) Uani 0.065(7) 2 1 d . . . K12 K 0.8051(14) 0.7074(8) 0.3977(10) Uani 0.052(7) 2 1 d . . . K13 K 1.2315(18) 0.9711(9) 0.2662(9) Uani 0.076(7) 2 1 d . . . K14 K 0.820(2) 0.733(2) -0.2663(19) Uiso 0.040(4) 2 0.5 d . . . K14' K 0.735(3) 0.738(2) -0.264(2) Uiso 0.040(4) 2 0.5 d . . . K15 K 0.755(2) 0.7354(11) 0.0323(9) Uani 0.106(8) 2 1 d . . . K16 K 0.5 0.5 0.5 Uani 0.122(12) 1 1 d . . . K17 K 1.0898(6) 0.8371(16) -0.1681(11) Uani 0.127(11) 2 1 d . . . O1a O 0.278(4) -0.0395(16) 1.102(2) Uani 0.042(3) 2 1 d . . . O2a O 0.284(8) 0.100(3) 0.972(3) Uani 0.132(6) 2 1 d . . . C1a C 0.200(5) 0.039(2) 1.047(3) Uani 0.046(5) 2 1 d . . . O3a O 0.050(6) 0.066(3) 1.055(4) Uani 0.080(6) 2 1 d . . . O1b O 0.971(10) -0.03(2) 0.569(19) Uani 0.042(6) 2 0.17(4) d . . . O2b O 0.70(3) -0.087(19) 0.558(19) Uani 0.132(9) 2 0.17(4) d . . . C1b C 0.793(11) -0.024(10) 0.566(9) Uani 0.046(9) 2 0.17(4) d . . . O3b O 0.69(3) 0.031(17) 0.57(2) Uani 0.080(9) 2 0.17(4) d . . . O1c O 0.289(8) 0.427(6) 0.107(3) Uani 0.042(5) 2 1 d . . . O2c O 0.035(7) 0.421(8) 0.031(4) Uani 0.132(8) 2 1 d . . . C1c C 0.214(5) 0.424(3) 0.038(3) Uani 0.046(7) 2 1 d . . . O3c O 0.291(11) 0.424(5) -0.027(4) Uani 0.080(8) 2 1 d . . . O1d O 0.75(2) 0.370(5) 0.241(6) Uani 0.042(4) 2 0.39(2) d . . . O2d O 0.773(19) 0.232(6) 0.372(5) Uani 0.132(6) 2 0.39(2) d . . . C1d C 0.823(7) 0.289(4) 0.287(4) Uani 0.046(6) 2 0.39(2) d . . . O3d O 0.940(12) 0.255(8) 0.260(7) Uani 0.080(6) 2 0.39(2) d . . . O1e O 0.827(10) 0.507(11) 0.466(4) Uani 0.042(4) 2 0.5 d . . . O2e O 1.098(19) 0.574(9) 0.465(5) Uani 0.132(8) 2 0.5 d . . . C1e C 0.991(5) 0.501(3) 0.499(3) Uani 0.046(6) 2 0.5 d . . . O3e O 1.063(16) 0.434(7) 0.563(5) Uani 0.080(6) 2 0.5 d . . . O1f O 0.820(7) 0.573(3) 0.7030(15) Uani 0.042(4) 2 1 d . . . O2f O 0.820(11) 0.709(3) 0.568(4) Uani 0.132(6) 2 1 d . . . C1f C 0.756(6) 0.625(2) 0.620(2) Uani 0.046(6) 2 1 d . . . O3f O 0.640(9) 0.606(4) 0.580(4) Uani 0.080(6) 2 1 d . . . O1g O 0.838(15) 0.928(8) 0.346(6) Uani 0.042(5) 2 0.38(2) d . . . O2g O 0.800(16) 0.912(7) 0.221(6) Uani 0.132(8) 2 0.38(2) d . . . C1g C 0.736(7) 0.906(4) 0.297(4) Uani 0.046(7) 2 0.38(2) d . . . O3g O 0.579(9) 0.878(7) 0.312(7) Uani 0.080(8) 2 0.38(2) d . . . O1h O 0.720(7) 0.032(2) 0.569(5) Uani 0.042(4) 2 0.83(4) d . . . O2h O 0.931(8) -0.083(5) 0.631(6) Uani 0.132(7) 2 0.83(4) d . . . C1h C 0.778(5) -0.049(2) 0.585(4) Uani 0.046(6) 2 0.83(4) d . . . O3h O 0.705(9) -0.101(5) 0.564(7) Uani 0.080(7) 2 0.83(4) d . . . O1i O 0.814(8) 0.365(4) 0.229(4) Uani 0.042(4) 2 0.61(2) d . . . O2i O 0.548(7) 0.303(6) 0.305(6) Uani 0.132(8) 2 0.61(2) d . . . C1i C 0.727(6) 0.299(3) 0.299(4) Uani 0.046(7) 2 0.61(2) d . . . O3i O 0.792(10) 0.230(4) 0.363(5) Uani 0.080(7) 2 0.61(2) d . . . O1j O 0.785(9) 0.889(4) 0.375(2) Uani 0.042(4) 2 0.62(2) d . . . O2j O 0.670(13) 1.006(5) 0.241(4) Uani 0.132(6) 2 0.62(2) d . . . C1j C 0.753(6) 0.926(3) 0.287(3) Uani 0.046(5) 2 0.62(2) d . . . O3j O 0.793(12) 0.895(5) 0.237(4) Uani 0.080(6) 2 0.62(2) d . . . O1k O 0.168(9) 0.433(3) 0.775(4) Uani 0.042(5) 2 1 d . . . O2k O 0.409(8) 0.390(5) 0.719(5) Uani 0.132(8) 2 1 d . . . C1k C 0.247(5) 0.373(3) 0.759(3) Uani 0.046(6) 2 1 d . . . O3k O 0.189(11) 0.297(3) 0.777(5) Uani 0.080(7) 2 1 d . . . O1l O 1.229(7) 0.769(3) 0.106(4) Uani 0.042(5) 2 1 d . . . O2l O 1.109(9) 0.723(5) 0.010(4) Uani 0.132(9) 2 1 d . . . C1l C 1.215(6) 0.708(3) 0.079(3) Uani 0.046(8) 2 1 d . . . O3l O 1.292(8) 0.633(4) 0.112(5) Uani 0.080(8) 2 1 d . . . O1m O 0.728(2) 0.809(4) 0.855(4) Uani 0.042(6) 2 1 d . . . O2m O 0.457(7) 0.782(5) 0.806(5) Uani 0.132(10) 2 1 d . . . C1m C 0.564(3) 0.836(3) 0.821(3) Uani 0.046(9) 2 1 d . . . O3m O 0.489(7) 0.909(4) 0.802(5) Uani 0.080(10) 2 1 d . . . O1n O 1.188(6) 0.767(4) 0.296(3) Uani 0.042(5) 2 1 d . . . O2n O 1.431(8) 0.728(5) 0.393(5) Uani 0.132(9) 2 1 d . . . C1n C 1.261(5) 0.756(3) 0.372(2) Uani 0.046(8) 2 1 d . . . O3n O 1.191(9) 0.771(5) 0.429(4) Uani 0.080(9) 2 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 K1 K 0.025(4) 0.037(6) 0.009(5) 0.001(5) 0.001(4) -0.008(5) K2 K 0.029(5) 0.041(7) 0.021(7) 0.010(5) 0.001(5) -0.017(6) K3 K 0.017(4) 0.055(8) 0.033(7) -0.003(7) 0.001(5) -0.017(6) K4 K 0.017(4) 0.047(7) 0.050(8) -0.004(5) 0.002(6) -0.025(8) K5 K 0.027(4) 0.025(7) 0.031(5) 0.004(6) -0.001(4) -0.009(6) K6 K 0.009(3) 0.029(6) 0.032(5) -0.003(5) 0.001(4) -0.014(6) K7 K 0.074(7) 0.058(9) 0.033(8) 0.005(9) 0.013(8) -0.006(6) K9 K 0.071(7) 0.036(6) 0.023(6) 0.000(5) 0.011(7) 0.000(6) K10 K 0.135(9) 0.039(8) 0.023(7) -0.018(9) 0.008(8) -0.002(6) K11 K 0.096(9) 0.048(10) 0.060(8) -0.023(9) 0.040(7) -0.034(9) K12 K 0.054(6) 0.066(9) 0.035(8) 0.017(6) -0.008(7) -0.024(8) K13 K 0.126(12) 0.082(9) 0.018(6) -0.007(9) -0.009(7) -0.022(7) K15 K 0.239(16) 0.030(9) 0.061(8) 0.002(11) -0.044(8) -0.031(8) K16 K 0.159(7) 0.081(17) 0.070(15) 0.01(2) -0.028(16) 0.004(13) K17 K 0.079(3) 0.199(16) 0.091(10) -0.012(14) 0.017(9) -0.063(17) O1a O 0.054(5) 0.032(4) 0.041(4) 0.014(4) -0.010(3) -0.017(4) O2a O 0.146(10) 0.091(8) 0.073(6) 0.033(6) 0.005(6) 0.024(6) C1a C 0.038(7) 0.050(8) 0.028(5) 0.004(4) -0.001(4) -0.003(6) O3a O 0.053(5) 0.089(8) 0.079(6) 0.015(5) 0.013(5) -0.029(6) O1b O 0.026(4) 0.045(7) 0.045(8) 0.004(4) -0.003(4) -0.015(7) O2b O 0.051(6) 0.143(11) 0.230(14) -0.037(6) 0.015(7) -0.114(10) C1b C 0.034(6) 0.049(10) 0.067(12) -0.015(6) 0.017(6) -0.038(10) O3b O 0.069(6) 0.072(11) 0.121(14) 0.007(6) 0.009(7) -0.066(11) O1c O 0.053(4) 0.044(9) 0.039(4) 0.006(4) -0.012(3) -0.027(5) O2c O 0.078(7) 0.229(14) 0.114(9) 0.016(6) -0.048(6) -0.104(9) C1c C 0.030(5) 0.068(13) 0.032(6) 0.005(5) -0.007(4) -0.019(6) O3c O 0.063(5) 0.122(14) 0.064(6) 0.003(6) 0.013(4) -0.054(7) O1d O 0.036(9) 0.031(3) 0.053(4) 0.008(4) -0.009(4) -0.015(3) O2d O 0.181(14) 0.050(6) 0.099(7) 0.022(6) 0.029(7) 0.012(5) C1d C 0.067(14) 0.025(5) 0.039(6) -0.003(5) 0.016(6) -0.011(4) O3d O 0.087(15) 0.074(5) 0.077(6) 0.013(6) 0.027(7) -0.037(4) O1e O 0.029(4) 0.053(6) 0.054(5) 0.008(4) -0.010(4) -0.033(4) O2e O 0.087(8) 0.121(10) 0.170(11) -0.038(7) -0.045(6) -0.058(8) C1e C 0.050(8) 0.040(7) 0.042(7) -0.014(6) -0.012(5) -0.016(6) O3e O 0.086(8) 0.052(8) 0.071(6) 0.002(7) -0.023(5) -0.008(5) O1f O 0.038(9) 0.050(4) 0.030(4) 0.009(4) -0.007(4) -0.013(3) O2f O 0.179(14) 0.096(7) 0.053(6) -0.035(7) -0.014(6) 0.015(5) C1f C 0.065(13) 0.040(6) 0.026(5) -0.017(6) 0.005(5) -0.011(4) O3f O 0.085(14) 0.081(6) 0.072(5) -0.026(7) -0.014(6) -0.038(4) O1g O 0.039(7) 0.047(7) 0.049(4) 0.005(5) -0.015(4) -0.031(5) O2g O 0.139(12) 0.209(12) 0.125(8) -0.036(9) 0.011(7) -0.141(8) C1g C 0.053(10) 0.055(10) 0.049(7) -0.017(8) 0.015(6) -0.040(7) O3g O 0.054(11) 0.108(11) 0.091(7) -0.028(8) 0.023(7) -0.061(8) O1h O 0.057(4) 0.032(4) 0.041(8) 0.009(3) 0.002(4) -0.020(4) O2h O 0.139(8) 0.075(7) 0.172(11) 0.063(6) -0.073(8) -0.053(7) C1h C 0.045(6) 0.028(5) 0.053(11) 0.005(4) -0.018(6) -0.011(5) O3h O 0.081(6) 0.069(5) 0.102(12) -0.003(4) -0.028(7) -0.052(6) O1i O 0.051(4) 0.041(5) 0.028(7) -0.013(3) 0.007(4) -0.012(4) O2i O 0.069(6) 0.121(9) 0.141(12) -0.042(6) 0.036(6) -0.015(8) C1i C 0.029(5) 0.034(6) 0.063(11) -0.007(4) 0.003(6) -0.014(6) O3i O 0.065(5) 0.060(6) 0.078(12) 0.013(4) -0.012(6) -0.009(6) O1j O 0.051(7) 0.046(5) 0.028(4) -0.007(5) -0.005(3) -0.017(3) O2j O 0.213(12) 0.089(7) 0.051(6) 0.048(7) -0.026(6) -0.003(5) C1j C 0.064(10) 0.032(6) 0.029(5) 0.011(7) 0.007(5) -0.006(4) O3j O 0.112(11) 0.073(7) 0.067(6) 0.021(7) 0.005(5) -0.045(5) O1k O 0.046(4) 0.044(5) 0.050(7) 0.011(3) -0.007(5) -0.034(5) O2k O 0.084(7) 0.127(10) 0.216(12) 0.018(6) 0.045(7) -0.108(8) C1k C 0.031(6) 0.035(7) 0.065(10) 0.005(4) 0.009(6) -0.020(6) O3k O 0.072(7) 0.053(5) 0.113(11) -0.018(5) 0.019(7) -0.042(6) O1l O 0.057(6) 0.033(7) 0.044(6) -0.009(5) 0.007(5) -0.025(6) O2l O 0.193(10) 0.142(12) 0.119(9) 0.032(8) -0.057(8) -0.109(10) C1l C 0.054(8) 0.058(11) 0.040(8) 0.018(7) -0.014(7) -0.035(9) O3l O 0.095(8) 0.065(12) 0.081(9) 0.035(8) -0.029(7) -0.038(10) O1m O 0.030(4) 0.045(7) 0.039(9) 0.006(3) -0.007(4) -0.012(7) O2m O 0.052(6) 0.142(12) 0.220(14) -0.003(5) -0.040(6) -0.103(11) C1m C 0.025(5) 0.050(10) 0.075(14) -0.005(5) 0.002(5) -0.041(11) O3m O 0.073(5) 0.057(11) 0.120(15) 0.013(5) -0.010(6) -0.052(11) O1n O 0.049(4) 0.048(8) 0.027(6) -0.008(4) -0.004(5) -0.017(6) O2n O 0.079(7) 0.225(13) 0.129(11) 0.026(7) -0.055(7) -0.116(10) C1n C 0.030(5) 0.066(11) 0.061(11) 0.005(6) -0.011(7) -0.047(10) O3n O 0.067(6) 0.118(12) 0.083(12) 0.014(7) 0.004(7) -0.072(11) loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' K 0.2009 0.2494 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle O1a K1 O2a 1_664 . 2_666 118.5(11) O1a K1 O3a 1_664 . 1_664 45.5(10) O1a K1 O3a 1_664 . 2_666 84.1(11) O2a K1 O3a 2_666 . 1_664 83.5(14) O2a K1 O3a 2_666 . 2_666 42.6(14) O3a K1 O3a 1_664 . 2_666 72.0(15) O1c K2 O2c . . . 48(2) O1c K2 O2c . . 2_565 80(2) O1c K2 O3c . . 2_565 121(2) O2c K2 O2c . . 2_565 51(4) O2c K2 O3c . . 2_565 77(2) O2c K2 O3c 2_565 . 2_565 45.7(19) O1a K3 O2a 1_564 . 2_666 83.9(11) O2g K3 O3g . . . 43(3) O2k K3 O3k 2_666 . 2_666 42.7(17) O1n K3 O2n 1_455 . 1_455 46.8(14) O1c K4 O3c . . 2_665 86(2) O1i K4 O2i . . . 45.3(16) O1k K4 O2k 2_666 . 2_666 45.3(19) O2b K5 O3b 1_665 . 2_766 78(9) O2f K5 O3f 1_655 . 1_655 40.7(18) O1h K5 O3h 2_766 . 1_665 84(2) O2i K5 O3i 2_766 . 2_766 42.5(18) O2n K5 O3n . . . 44(2) O1b K6 O1b 1_565 . 2_766 46(9) O1b K6 O2b 1_565 . 1_565 48(7) O1b K6 O3b 1_565 . 2_766 76(9) O1b K6 O2b 2_766 . 1_565 73(7) O1b K6 O3b 2_766 . 2_766 50(6) O2b K6 O3b 1_565 . 2_766 120(10) O1h K6 O2h 2_766 . 1_565 90(2) O1h K6 O3h 2_766 . 1_565 121(2) O2h K6 O3h 1_565 . 1_565 44(3) O1a K7 O1a 1_564 . 2_666 91.6(10) O1a K7 O2a 1_564 . 1_564 42.3(8) O1a K7 O2a 1_564 . 2_666 74.1(13) O1a K7 O3a 1_564 . 1_664 154.3(12) O1a K7 O2a 2_666 . 1_564 76.6(13) O1a K7 O2a 2_666 . 2_666 44.5(10) O1a K7 O3a 2_666 . 1_664 81.3(15) O2a K7 O2a 1_564 . 2_666 90.7(16) O2a K7 O3a 1_564 . 1_664 153.3(15) O2a K7 O3a 2_666 . 1_664 83.8(17) O2j K7 O3j . . . 43(3) O1b K8 O2b 2_766 . 1_565 67(6) O1b K8 O2b 2_766 . 2_666 141(10) O1b K8 O3b 2_766 . 1_565 70(8) O1b K8 O3b 2_766 . 2_666 140(7) O2b K8 O2b 1_565 . 2_666 86(7) O2b K8 O3b 1_565 . 1_565 42(9) O2b K8 O3b 1_565 . 2_666 75(7) O2b K8 O3b 2_666 . 1_565 71(7) O2b K8 O3b 2_666 . 2_666 43(10) O3b K8 O3b 1_565 . 2_666 90(9) O1h K8 O1h 1_565 . 2_666 92.7(18) O1h K8 O2h 1_565 . 2_766 80(2) O1h K8 O3h 1_565 . 1_565 44(2) O1h K8 O3h 1_565 . 2_666 75(2) O1h K8 O2h 2_666 . 2_766 159.5(15) O1h K8 O3h 2_666 . 1_565 75.2(17) O1h K8 O3h 2_666 . 2_666 44(2) O2h K8 O3h 2_766 . 1_565 86.6(18) O2h K8 O3h 2_766 . 2_666 147(3) O3h K8 O3h 1_565 . 2_666 91(2) O1j K8 O2j . . . 45.0(15) O2m K8 O3m 2_676 . 2_676 41(2) O1c K9 O1c 1_655 . 2_765 92.6(19) O1c K9 O2c 1_655 . 2_665 70(2) O1c K9 O3c 1_655 . 1_655 43(2) O1c K9 O3c 1_655 . 2_765 76.3(16) O1c K9 O2c 2_765 . 2_665 147(4) O1c K9 O3c 2_765 . 1_655 76(2) O1c K9 O3c 2_765 . 2_765 44.5(19) O2c K9 O3c 2_665 . 1_655 72(3) O2c K9 O3c 2_665 . 2_765 143.5(17) O3c K9 O3c 1_655 . 2_765 92(2) O2l K9 O3l . . . 40.4(16) O1d K10 O2d 2_766 . 2_766 44.5(19) O1e K10 O2e 2_766 . . 31(3) O1f K10 O2f . . . 42.7(11) O1i K10 O3i 2_766 . 2_766 42.2(17) O2e K11 O3e 1_455 . 2_666 26(4) O1k K11 O2k 2_566 . 2_666 147(3) O1k K11 O3k 2_566 . 2_566 41.7(17) O2k K11 O3k 2_666 . 2_566 149.3(16) O1l K11 O3l 1_455 . 1_455 44.9(17) O1e K12 O2e . . . 46(3) O1e K12 O3e . . 2_766 22(3) O2e K12 O3e . . 2_766 26(4) O2f K12 O3f . . . 43(2) O2g K12 O3g . . . 39(3) O1j K12 O3j . . . 46(2) O1n K12 O2n . . 1_455 149.5(15) O1n K12 O3n . . . 42.0(18) O2n K12 O3n 1_455 . . 148(3) O1g K13 O3g . . 1_655 136(2) O1m K13 O3m 2_776 . 2_776 44.0(12) O1n K13 O3n . . . 41.9(19) O1f K14 O2f 1_554 . 1_554 44.8(11) O2h K14 O3h 1_564 . 1_564 43(2) O1i K14 O2i 2_765 . 2_665 136(3) O1i K14 O3i 2_765 . 2_765 42.7(15) O2i K14 O3i 2_665 . 2_765 136(3) O1m K14 O2m 1_554 . 1_554 43.1(17) O1f K14' O2f 1_554 . 1_554 42.3(11) O2h K14' O3h 1_564 . 1_564 42(2) O1m K14' O2m 1_554 . 1_554 50(2) O2a K15 O3a 2_666 . 2_666 40.3(15) O1k K15 O3k 2_666 . 2_666 43.6(17) O1e K16 O1e . . 2_666 180 O1e K16 O2e . . 1_455 155(3) O1e K16 O2e . . 2_766 25(3) O1e K16 O2e 2_666 . 1_455 25(3) O1e K16 O2e 2_666 . 2_766 155(3) O2e K16 O2e 1_455 . 2_766 180 O3f K16 O3f . . 2_666 180 O2k K16 O2k . . 2_666 180 O1m K17 O2m 1_554 . 1_654 151(3) O1m K17 O3m 1_554 . 1_654 168(2) O2m K17 O3m 1_654 . 1_654 41(2) O1a C1a O2a . . . 120(4) O1a C1a O3a . . . 128(3) O2a C1a O3a . . . 112(4) O1b C1b O2b . . . 120(20) O1b C1b O3b . . . 130(30) O2b C1b O3b . . . 112(18) O1c C1c O2c . . . 120(6) O1c C1c O3c . . . 128(6) O2c C1c O3c . . . 112(7) O1d C1d O2d . . . 120(9) O1d C1d O3d . . . 128(8) O2d C1d O3d . . . 112(8) O1e C1e O1e . . 2_766 178(11) O1e C1e O2e . . . 120(8) O1e C1e O2e . . 2_766 65(8) O1e C1e O3e . . . 128(9) O1e C1e O3e . . 2_766 57(8) O1e C1e O2e 2_766 . . 60(8) O1e C1e O2e 2_766 . 2_766 114(8) O1e C1e O3e 2_766 . . 52(8) O1e C1e O3e 2_766 . 2_766 123(8) O2e C1e O2e . . 2_766 174(9) O2e C1e O3e . . . 112(8) O2e C1e O3e . . 2_766 63(8) O2e C1e O3e 2_766 . . 63(8) O2e C1e O3e 2_766 . 2_766 122(9) O3e C1e O3e . . 2_766 175(8) O1f C1f O2f . . . 120(5) O1f C1f O3f . . . 128(4) O2f C1f O3f . . . 112(4) O1g C1g O2g . . . 120(8) O1g C1g O3g . . . 128(10) O2g C1g O3g . . . 112(10) O1h C1h O2h . . . 120(7) O1h C1h O3h . . . 128(5) O2h C1h O3h . . . 112(6) O1i C1i O2i . . . 120(5) O1i C1i O3i . . . 128(5) O2i C1i O3i . . . 112(6) O1j C1j O2j . . . 120(7) O1j C1j O3j . . . 128(6) O2j C1j O3j . . . 112(6) O1k C1k O2k . . . 120(6) O1k C1k O3k . . . 128(6) O2k C1k O3k . . . 112(7) O1l C1l O2l . . . 120(5) O1l C1l O3l . . . 128(6) O2l C1l O3l . . . 112(7) O1m C1m O2m . . . 120(5) O1m C1m O3m . . . 128(6) O2m C1m O3m . . . 112(5) O1n C1n O2n . . . 120(6) O1n C1n O3n . . . 128(5) O2n C1n O3n . . . 112(6) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance K1 O1a . 1_664 2.52(3) K1 O2a . 2_666 2.65(5) K1 O3a . 1_664 3.05(4) K1 O3a . 2_666 2.94(5) K1 O2g . . 2.32(13) K1 O3j . . 2.38(9) K1 O3k . 2_666 2.51(6) K1 O1l . . 2.48(6) K1 O1n . . 2.50(4) K2 O1c . . 2.61(8) K2 O2c . . 2.78(13) K2 O2c . 2_565 2.55(6) K2 O3c . 2_565 2.72(7) K2 O1d . 1_455 2.63(11) K2 O1f . 2_666 2.47(3) K2 O1i . 1_455 2.35(6) K2 O1k . 2_566 2.40(7) K2 O3l . 1_455 2.85(6) K3 O1a . 1_564 2.68(3) K3 O2a . 2_666 2.80(5) K3 O2g . . 2.89(12) K3 O3g . . 2.74(14) K3 O3j . . 2.80(9) K3 O2k . 2_666 2.90(7) K3 O3k . 2_666 2.70(7) K3 O1l . 1_455 2.69(6) K3 O1n . 1_455 2.67(5) K3 O2n . 1_455 2.89(7) K4 O1c . . 2.67(9) K4 O3c . 2_665 2.72(6) K4 O1d . . 2.53(11) K4 O1f . 2_666 2.79(5) K4 O1i . . 2.94(6) K4 O2i . . 2.81(9) K4 O1k . 2_666 2.79(7) K4 O2k . 2_666 2.96(10) K4 O3l . 1_455 2.44(5) K5 O2b . 1_665 2.7(3) K5 O3b . 2_766 2.6(2) K5 O2d . 2_766 2.67(11) K5 O2f . 1_655 2.72(7) K5 O3f . 1_655 3.09(7) K5 O3g . 1_655 2.77(11) K5 O1h . 2_766 2.73(4) K5 O3h . 1_665 2.62(10) K5 O2i . 2_766 2.79(8) K5 O3i . 2_766 2.87(8) K5 O1j . 1_655 2.72(5) K5 O2n . . 2.75(10) K5 O3n . . 2.72(7) K6 O1b . 1_565 2.7(4) K6 O1b . 2_766 2.5(3) K6 O2b . 1_565 2.7(3) K6 O3b . 2_766 2.7(2) K6 O2d . 2_766 2.49(10) K6 O2f . . 2.44(6) K6 O1g . . 2.43(9) K6 O1h . 2_766 2.57(5) K6 O2h . 1_565 2.87(11) K6 O3h . 1_565 2.62(9) K6 O3i . 2_766 2.49(7) K6 O1j . . 2.36(5) K6 O3n . . 2.56(9) K7 O1a . 1_564 3.12(3) K7 O1a . 2_666 2.90(4) K7 O2a . 1_564 3.02(5) K7 O2a . 2_666 2.96(6) K7 O3a . 1_664 2.74(4) K7 O2g . . 2.70(8) K7 O2j . . 2.62(7) K7 O3j . . 2.94(6) K7 O1l . 2_775 2.86(4) K7 O3m . 2_676 2.77(9) K8 O1b . 2_766 2.81(10) K8 O2b . 1_565 2.7(2) K8 O2b . 2_666 2.8(2) K8 O3b . 1_565 3.0(4) K8 O3b . 2_666 2.8(2) K8 O2d . 1_565 2.89(11) K8 O1g . . 2.81(13) K8 O1h . 1_565 2.96(8) K8 O1h . 2_666 2.95(5) K8 O2h . 2_766 3.00(6) K8 O3h . 1_565 2.90(7) K8 O3h . 2_666 2.90(8) K8 O3i . 1_565 2.85(8) K8 O1j . . 2.98(7) K8 O2j . . 2.79(9) K8 O2m . 2_676 2.92(6) K8 O3m . 2_676 2.89(9) K9 O1c . 1_655 3.04(7) K9 O1c . 2_765 2.94(7) K9 O2c . 2_665 2.77(6) K9 O3c . 1_655 3.02(9) K9 O3c . 2_765 2.90(7) K9 O1d . 2_765 2.93(11) K9 O1i . 2_765 2.86(7) K9 O2l . . 2.98(9) K9 O3l . . 2.97(9) K9 O2m . 1_654 2.55(6) K10 O1d . 2_766 2.86(11) K10 O2d . 2_766 2.99(11) K10 O1e . 2_766 2.53(17) K10 O2e . . 2.60(13) K10 O1f . . 3.01(5) K10 O2f . . 3.08(8) K10 O1i . 2_766 3.06(8) K10 O3i . 2_766 3.09(9) K10 O1k . 1_655 2.77(4) K10 O3n . . 2.83(5) K11 O2e . 1_455 2.67(10) K11 O3e . 2_666 2.82(10) K11 O1f . 2_666 2.86(5) K11 O1k . 2_566 3.05(7) K11 O2k . 2_666 2.79(6) K11 O3k . 2_566 3.15(7) K11 O1l . 1_455 2.93(4) K11 O3l . 1_455 2.86(8) K11 O1n . 1_455 2.69(7) K12 O1e . . 2.89(17) K12 O2e . . 2.82(13) K12 O3e . 2_766 2.27(11) K12 O2f . . 2.81(7) K12 O3f . . 2.85(5) K12 O2g . . 3.15(8) K12 O3g . . 2.90(9) K12 O1j . . 2.82(7) K12 O3j . . 2.88(6) K12 O3k . 2_666 2.90(9) K12 O1n . . 3.09(5) K12 O2n . 1_455 2.68(6) K12 O3n . . 3.08(7) K13 O1a . 1_664 2.79(4) K13 O3b . 2_766 2.7(4) K13 O1g . . 3.03(10) K13 O3g . 1_655 2.81(8) K13 O1h . 2_766 2.71(8) K13 O2j . 1_655 3.17(9) K13 O1m . 2_776 3.14(5) K13 O3m . 2_776 2.63(5) K13 O1n . . 3.14(7) K13 O3n . . 3.04(6) K14 O2b . 1_564 3.0(2) K14 O1c . 2_665 2.72(6) K14 O3d . 2_765 1.73(9) K14 O1f . 1_554 2.90(6) K14 O2f . 1_554 2.92(8) K14 O2h . 1_564 2.74(7) K14 O3h . 1_564 2.87(7) K14 O1i . 2_765 2.96(6) K14 O2i . 2_665 2.83(7) K14 O3i . 2_765 3.10(7) K14 O1m . 1_554 2.90(8) K14 O2m . 1_554 3.11(7) K14' O2b . 1_564 2.9(2) K14' O1c . 2_665 2.64(6) K14' O3d . 2_765 2.33(9) K14' O1f . 1_554 3.07(6) K14' O2f . 1_554 3.07(8) K14' O2h . 1_564 2.91(7) K14' O3h . 1_564 2.73(7) K14' O2i . 2_665 2.33(8) K14' O1m . 1_554 2.72(9) K14' O2m . 1_554 2.56(8) K15 O2a . 2_666 2.68(6) K15 O3a . 2_666 3.14(4) K15 O3c . 2_665 2.67(9) K15 O1k . 2_666 3.03(5) K15 O3k . 2_666 2.92(8) K15 O2l . . 2.58(7) K15 O1m . 1_554 2.54(6) K16 O1e . . 2.39(7) K16 O1e . 2_666 2.39(7) K16 O2e . 1_455 3.05(13) K16 O2e . 2_766 3.05(13) K16 O3f . . 2.83(8) K16 O3f . 2_666 2.83(8) K16 O2k . . 3.17(7) K16 O2k . 2_666 3.17(7) K17 O3a . 2_666 3.13(7) K17 O3d . 2_765 2.62(16) K17 O2h . 1_564 3.08(9) K17 O2j . 2_775 2.81(8) K17 O2l . . 2.55(6) K17 O1m . 1_554 2.62(2) K17 O2m . 1_654 2.87(6) K17 O3m . 1_654 3.03(5) C1a O1a . . 1.27(4) C1a O2a . . 1.28(5) C1a O3a . . 1.19(6) C1b O1b . . 1.27(11) C1b O2b . . 1.3(4) C1b O3b . . 1.2(3) C1c O1c . . 1.27(8) C1c O2c . . 1.28(7) C1c O3c . . 1.19(9) C1d O1d . . 1.27(10) C1d O2d . . 1.28(9) C1d O3d . . 1.19(15) C1e O1e . . 1.27(8) C1e O1e . 2_766 1.40(8) C1e O2e . . 1.28(14) C1e O2e . 2_766 1.24(14) C1e O3e . . 1.19(9) C1e O3e . 2_766 1.11(8) C1f O1f . . 1.27(4) C1f O2f . . 1.28(6) C1f O3f . . 1.19(8) C1g O1g . . 1.27(14) C1g O2g . . 1.28(13) C1g O3g . . 1.19(9) C1h O1h . . 1.27(6) C1h O2h . . 1.28(7) C1h O3h . . 1.19(12) C1i O1i . . 1.27(7) C1i O2i . . 1.28(7) C1i O3i . . 1.19(7) C1j O1j . . 1.27(5) C1j O2j . . 1.28(8) C1j O3j . . 1.19(11) C1k O1k . . 1.27(8) C1k O2k . . 1.28(7) C1k O3k . . 1.19(8) C1l O1l . . 1.27(9) C1l O2l . . 1.28(9) C1l O3l . . 1.19(7) C1m O1m . . 1.27(4) C1m O2m . . 1.28(10) C1m O3m . . 1.19(8) C1n O1n . . 1.27(7) C1n O2n . . 1.28(7) C1n O3n . . 1.19(9) loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 723.07 752.10 41.78 o 2 0 0 16832.30 19032.40 167.13 o 3 0 0 3271.15 3071.09 104.46 o 4 0 0 32455.00 33092.60 334.27 o 5 0 0 1020.74 1253.51 83.57 o 6 0 0 8947.12 9380.42 229.81 o 7 0 0 376.69 417.84 104.46 o 8 0 0 1819.90 1963.83 167.13 o -8 1 0 222.79 396.94 146.24 < -7 1 0 11.70 -20.89 104.46 < -6 1 0 110.18 -83.57 83.57 < -5 1 0 61.25 -20.89 62.68 < -4 1 0 422.39 564.08 62.68 o -3 1 0 1234.87 1337.08 62.68 o -2 1 0 355.49 376.05 41.78 o -1 1 0 123.07 62.68 20.89 < 1 1 0 236.28 146.24 41.78 o 2 1 0 329.09 292.48 41.78 o 3 1 0 19415.70 18990.60 229.81 o 4 1 0 153.36 20.89 62.68 < 5 1 0 2581.80 2715.93 125.35 o 6 1 0 111.10 -62.68 83.57 < 7 1 0 105.61 125.35 125.35 < 8 1 0 155.88 0.00 146.24 < -8 2 0 26.95 -188.03 146.24 < -7 2 0 35.06 -41.78 104.46 < -6 2 0 463.19 668.54 104.46 o -5 2 0 116.36 188.03 62.68 < -4 2 0 720.07 877.46 62.68 o -3 2 0 5697.82 6142.19 104.46 o -2 2 0 988.81 898.35 62.68 o -1 2 0 193.04 62.68 41.78 < 0 2 0 44.46 20.89 20.89 < 1 2 0 219.73 41.78 41.78 < 2 2 0 420.06 271.59 41.78 o 3 2 0 19913.10 19742.80 229.81 o 4 2 0 98.83 188.03 83.57 < 5 2 0 127.00 208.92 83.57 < 6 2 0 206.77 -41.78 104.46 < 7 2 0 13.61 41.78 125.35 < 8 2 0 4.30 -62.68 167.13 < -8 3 0 1633.11 1859.37 167.13 o -7 3 0 559.83 438.73 125.35 o -6 3 0 4976.85 5076.71 167.13 o -5 3 0 5067.35 5076.71 146.24 o -4 3 0 11647.10 11490.50 167.13 o -3 3 0 1473.47 1399.75 83.57 o -2 3 0 58393.80 63364.80 355.16 o -1 3 0 600.18 396.94 41.78 o 0 3 0 1516.87 1504.21 62.68 o 1 3 0 407.38 167.13 41.78 o 2 3 0 88815.10 88664.80 459.62 o 3 3 0 80.57 62.68 62.68 < 4 3 0 11215.70 12159.00 229.81 o 5 3 0 293.68 313.38 83.57 o 6 3 0 2201.50 2423.45 167.13 o 7 3 0 12.93 20.89 125.35 < 8 3 0 3822.82 4220.14 229.81 o -8 4 0 43.68 20.89 167.13 < -7 4 0 276.26 271.59 146.24 < -6 4 0 550.20 125.35 104.46 < -5 4 0 63.64 62.68 83.57 < -4 4 0 322.47 271.59 62.68 o -3 4 0 6838.67 6727.16 146.24 o -2 4 0 19692.80 20411.30 229.81 o -1 4 0 702.91 710.32 41.78 o 0 4 0 798.65 773.00 62.68 o 1 4 0 940.53 1086.37 62.68 o 2 4 0 16738.90 17005.90 229.81 o 3 4 0 4394.75 4241.04 125.35 o 4 4 0 5466.74 5222.95 167.13 o 5 4 0 1650.27 1963.83 125.35 o 6 4 0 65.30 -62.68 125.35 < 7 4 0 242.24 146.24 146.24 < 8 4 0 38.99 -188.03 167.13 < -8 5 0 48.44 41.78 188.03 < -7 5 0 566.01 438.73 146.24 < -6 5 0 145.51 0.00 104.46 < -5 5 0 438.97 480.51 104.46 o -4 5 0 702.91 752.10 83.57 o -3 5 0 2555.49 3029.31 104.46 o -2 5 0 2854.33 2799.50 83.57 o -1 5 0 1283.25 1337.08 62.68 o 0 5 0 1315.76 1190.83 62.68 o 1 5 0 1350.52 1483.32 83.57 o 2 5 0 9867.95 9881.82 188.03 o 3 5 0 2748.93 2674.15 125.35 o 4 5 0 125.51 167.13 83.57 < 5 5 0 620.16 355.16 104.46 o 6 5 0 247.41 20.89 125.35 < 7 5 0 889.91 877.46 146.24 o 8 5 0 58.14 104.46 188.03 < -8 6 0 2111.61 2548.80 229.81 o -7 6 0 14.04 167.13 146.24 < -6 6 0 830.09 710.32 125.35 o -5 6 0 207.35 396.94 104.46 o -4 6 0 6044.37 5849.70 167.13 o -3 6 0 5661.23 5390.08 146.24 o -2 6 0 39511.10 44624.90 292.48 o -1 6 0 36489.70 42577.50 334.27 o 0 6 0 2643.67 2507.02 83.57 o 1 6 0 39712.00 45314.30 355.16 o 2 6 0 44340.90 47278.10 417.84 o 3 6 0 3171.16 3008.42 125.35 o 4 6 0 2472.22 2235.42 125.35 o 5 6 0 2179.09 2444.34 146.24 o 6 6 0 2343.00 2089.18 167.13 o 7 6 0 931.30 1190.83 188.03 o 8 6 0 1163.37 1044.59 229.81 o -8 7 0 285.76 41.78 208.92 < -7 7 0 1779.43 2130.96 188.03 o -6 7 0 71.57 -20.89 125.35 < -5 7 0 1734.99 1441.53 125.35 o -4 7 0 998.51 961.02 104.46 o -3 7 0 122.33 292.48 62.68 o -2 7 0 97.27 83.57 41.78 < -1 7 0 7899.50 8502.96 146.24 o 0 7 0 321.40 313.38 62.68 o 1 7 0 14720.60 16191.10 229.81 o 2 7 0 8602.89 8899.91 188.03 o 3 7 0 71.21 -20.89 83.57 < 4 7 0 1525.67 1566.89 146.24 o 5 7 0 3455.86 3426.26 167.13 o 6 7 0 1701.96 1713.13 167.13 o 7 7 0 759.15 438.73 167.13 < 8 7 0 45.51 20.89 208.92 < -7 8 0 1314.85 1065.48 167.13 o -6 8 0 73.05 125.35 125.35 < -5 8 0 1377.40 1357.97 125.35 o -4 8 0 338.71 250.70 83.57 < -3 8 0 885.99 1065.48 62.68 o -2 8 0 11.79 41.78 62.68 < -1 8 0 2940.63 2778.61 104.46 o 0 8 0 1185.68 1086.37 83.57 o 1 8 0 4024.60 4241.04 146.24 o 2 8 0 269.41 208.92 83.57 < 3 8 0 393.54 292.48 104.46 < 4 8 0 2950.50 3050.20 167.13 o 5 8 0 1575.70 1734.02 146.24 o 6 8 0 19.60 -104.46 146.24 < 7 8 0 573.58 167.13 188.03 < -7 9 0 24.77 -271.59 167.13 < -6 9 0 1682.06 1880.26 167.13 o -5 9 0 181.15 20.89 104.46 < -4 9 0 1242.40 1044.59 104.46 o -3 9 0 24.85 125.35 62.68 < -2 9 0 506.00 480.51 62.68 o -1 9 0 1167.31 1462.43 83.57 o 0 9 0 26763.60 26532.60 313.38 o 1 9 0 1004.03 1023.70 104.46 o 2 9 0 233.92 104.46 83.57 < 3 9 0 726.75 731.21 104.46 o 4 9 0 1223.09 961.02 146.24 o 5 9 0 851.46 919.24 146.24 o 6 9 0 1694.32 1880.26 188.03 o 7 9 0 200.56 62.68 208.92 < -7 10 0 343.82 438.73 208.92 < -6 10 0 401.57 376.05 146.24 < -5 10 0 1483.95 1483.32 146.24 o -4 10 0 1815.82 1901.15 146.24 o -3 10 0 3293.28 3321.80 125.35 o -2 10 0 147.71 125.35 62.68 < -1 10 0 2678.17 2465.23 104.46 o 0 10 0 679.18 814.78 83.57 o 1 10 0 1556.45 1316.18 104.46 o 2 10 0 1648.08 1838.48 125.35 o 3 10 0 9970.42 9860.93 250.70 o 4 10 0 26.41 62.68 125.35 < 5 10 0 3.88 20.89 146.24 < 6 10 0 65.84 -125.35 188.03 < 7 10 0 941.38 940.13 250.70 o -6 11 0 392.57 396.94 146.24 < -5 11 0 2183.47 2298.10 167.13 o -4 11 0 113.89 -146.24 104.46 < -3 11 0 326.30 376.05 83.57 o -2 11 0 1433.23 1608.67 104.46 o -1 11 0 3114.41 2966.64 125.35 o 0 11 0 1137.19 1211.72 104.46 o 1 11 0 653.53 689.43 104.46 o 2 11 0 178.40 146.24 104.46 < 3 11 0 2231.87 2089.18 167.13 o 4 11 0 857.86 1023.70 146.24 o 5 11 0 976.62 731.21 167.13 o 6 11 0 595.67 438.73 188.03 < -6 12 0 238.59 208.92 146.24 < -5 12 0 149.30 292.48 146.24 < -4 12 0 175.42 250.70 83.57 < -3 12 0 194.74 146.24 83.57 < -2 12 0 1182.63 1023.70 104.46 o -1 12 0 5452.03 5807.92 188.03 o 0 12 0 21.87 -20.89 104.46 < 1 12 0 2937.99 3175.55 167.13 o 2 12 0 1512.50 1190.83 146.24 o 3 12 0 534.08 668.54 146.24 o 4 12 0 404.23 438.73 146.24 < 5 12 0 75.06 -62.68 188.03 < 6 12 0 5.18 41.78 208.92 < -6 13 0 76.49 -188.03 188.03 < -5 13 0 306.44 501.40 146.24 o -4 13 0 155.31 167.13 104.46 < -3 13 0 1493.88 1525.10 125.35 o -2 13 0 1861.33 1754.91 125.35 o -1 13 0 960.23 814.78 125.35 o 0 13 0 269.28 417.84 104.46 o 1 13 0 1136.15 898.35 146.24 o 2 13 0 489.04 668.54 146.24 o 3 13 0 493.03 605.86 146.24 o 4 13 0 2071.47 2465.23 208.92 o 5 13 0 1523.71 1274.40 208.92 o 6 13 0 7.32 -313.38 229.81 < -5 14 0 209.00 -62.68 167.13 < -4 14 0 210.43 605.86 125.35 o -3 14 0 1571.70 1441.53 146.24 o -2 14 0 827.90 814.78 125.35 o -1 14 0 201.93 208.92 104.46 < 0 14 0 369.52 188.03 125.35 < 1 14 0 912.32 856.56 146.24 o 2 14 0 1784.34 2005.61 188.03 o 3 14 0 645.91 522.29 167.13 o 4 14 0 154.31 167.13 188.03 < 5 14 0 432.78 -41.78 229.81 < -4 15 0 39.32 62.68 125.35 < -3 15 0 51.91 417.84 146.24 < -2 15 0 149.74 146.24 125.35 < -1 15 0 16.33 -20.89 125.35 < 0 15 0 35.47 62.68 125.35 < 1 15 0 312.18 292.48 146.24 < 2 15 0 52.63 292.48 167.13 < 3 15 0 42.43 -62.68 188.03 < 4 15 0 129.75 501.40 229.81 < -3 16 0 10.27 -104.46 146.24 < -2 16 0 94.03 188.03 146.24 < -1 16 0 1049.44 1086.37 167.13 o 0 16 0 382.27 417.84 167.13 < 1 16 0 916.25 438.73 167.13 < 2 16 0 388.08 480.51 208.92 < 3 16 0 13.80 104.46 208.92 < -2 17 0 59.29 250.70 167.13 < -1 17 0 182.06 459.62 167.13 < 0 17 0 785.14 668.54 188.03 o 1 17 0 556.59 438.73 208.92 < 2 17 0 913.83 543.19 208.92 < -1 -17 1 7.29 -125.35 208.92 < 0 -17 1 148.97 20.89 188.03 < 1 -17 1 128.85 417.84 188.03 < -3 -16 1 129.45 20.89 229.81 < -2 -16 1 197.34 -146.24 208.92 < -1 -16 1 412.28 167.13 188.03 < 0 -16 1 196.82 -62.68 167.13 < 1 -16 1 626.88 668.54 167.13 o 2 -16 1 185.91 229.81 167.13 < 3 -16 1 39.45 83.57 167.13 < -4 -15 1 159.71 62.68 250.70 < -3 -15 1 356.31 1086.37 208.92 o -2 -15 1 76.31 -167.13 167.13 < -1 -15 1 140.47 83.57 146.24 < 0 -15 1 313.43 480.51 167.13 < 1 -15 1 147.38 0.00 146.24 < 2 -15 1 577.16 522.29 146.24 o 3 -15 1 132.56 41.78 146.24 < 4 -15 1 71.26 459.62 146.24 o -5 -14 1 115.87 543.19 250.70 < -4 -14 1 85.04 41.78 188.03 < -3 -14 1 195.54 0.00 167.13 < -2 -14 1 197.15 83.57 167.13 < -1 -14 1 120.68 313.38 146.24 < 0 -14 1 45.35 -41.78 125.35 < 1 -14 1 218.62 208.92 125.35 < 2 -14 1 168.46 355.16 125.35 < 3 -14 1 107.64 41.78 125.35 < 4 -14 1 88.47 20.89 125.35 < 5 -14 1 170.50 229.81 208.92 < -5 -13 1 44.26 62.68 208.92 < -4 -13 1 27.14 -125.35 167.13 < -3 -13 1 212.82 -83.57 167.13 < -2 -13 1 322.51 229.81 146.24 < -1 -13 1 2079.13 1963.83 167.13 o 0 -13 1 650.44 564.08 125.35 o 1 -13 1 1102.11 1002.81 125.35 o 2 -13 1 405.89 313.38 104.46 < 3 -13 1 462.23 459.62 104.46 o 4 -13 1 213.85 208.92 125.35 < 5 -13 1 99.19 -83.57 167.13 < -6 -12 1 32.94 -20.89 229.81 < -5 -12 1 377.95 229.81 188.03 < -4 -12 1 60.64 -83.57 167.13 < -3 -12 1 144.70 146.24 146.24 < -2 -12 1 106.15 83.57 125.35 < -1 -12 1 1333.20 1462.43 146.24 o 0 -12 1 54.00 -41.78 104.46 < 1 -12 1 1047.62 1190.83 125.35 o 2 -12 1 36.37 20.89 104.46 < 3 -12 1 78.05 0.00 104.46 < 4 -12 1 749.00 752.10 125.35 o 5 -12 1 571.79 334.27 167.13 < 6 -12 1 29.10 -62.68 188.03 < -6 -11 1 71.39 -188.03 208.92 < -5 -11 1 245.44 146.24 167.13 < -4 -11 1 15.37 250.70 146.24 < -3 -11 1 205.97 250.70 146.24 < -2 -11 1 343.89 584.97 125.35 o -1 -11 1 721.19 814.78 104.46 o 0 -11 1 379.15 250.70 83.57 < 1 -11 1 47.31 20.89 83.57 < 2 -11 1 243.28 208.92 83.57 < 3 -11 1 342.26 438.73 83.57 o 4 -11 1 96.00 167.13 104.46 < 5 -11 1 200.48 83.57 146.24 < 6 -11 1 65.24 -83.57 208.92 < -7 -10 1 37.33 20.89 229.81 < -6 -10 1 100.15 -62.68 188.03 < -5 -10 1 56.82 104.46 146.24 < -4 -10 1 228.18 250.70 125.35 < -3 -10 1 580.77 584.97 125.35 o -2 -10 1 2180.87 2193.64 146.24 o -1 -10 1 793.33 856.56 104.46 o 0 -10 1 3934.37 3718.74 146.24 o 1 -10 1 1293.88 1692.24 104.46 o 2 -10 1 2905.41 2820.39 125.35 o 3 -10 1 35.77 0.00 83.57 < 4 -10 1 78.64 20.89 83.57 < 5 -10 1 95.28 20.89 125.35 < 6 -10 1 143.64 125.35 146.24 < 7 -10 1 81.30 167.13 188.03 < -7 -9 1 128.27 250.70 208.92 < -6 -9 1 13.34 167.13 146.24 < -5 -9 1 529.68 564.08 146.24 o -4 -9 1 316.28 459.62 125.35 o -3 -9 1 1370.89 1504.21 125.35 o -2 -9 1 766.99 710.32 104.46 o -1 -9 1 274.10 250.70 83.57 < 0 -9 1 126.95 208.92 83.57 < 1 -9 1 581.28 584.97 83.57 o 2 -9 1 193.34 41.78 62.68 < 3 -9 1 4129.03 3906.77 125.35 o 4 -9 1 414.57 188.03 104.46 < 5 -9 1 227.86 229.81 125.35 < 6 -9 1 64.29 167.13 146.24 < 7 -9 1 288.80 104.46 167.13 < -7 -8 1 231.36 313.38 208.92 < -6 -8 1 104.81 229.81 167.13 < -5 -8 1 724.48 689.43 146.24 o -4 -8 1 79.75 0.00 125.35 < -3 -8 1 38.49 208.92 104.46 < -2 -8 1 69.41 0.00 83.57 < -1 -8 1 130.96 104.46 83.57 < 0 -8 1 336.86 41.78 62.68 < 1 -8 1 519.99 376.05 62.68 o 2 -8 1 37.49 -83.57 62.68 < 3 -8 1 281.57 167.13 62.68 < 4 -8 1 62.56 188.03 104.46 < 5 -8 1 21.51 -167.13 104.46 < 6 -8 1 28.71 -167.13 125.35 < 7 -8 1 343.86 459.62 167.13 < -8 -7 1 258.87 438.73 250.70 < -7 -7 1 71.00 -104.46 167.13 < -6 -7 1 669.75 731.21 146.24 o -5 -7 1 95.53 -83.57 125.35 < -4 -7 1 821.35 752.10 125.35 o -3 -7 1 1040.55 1107.27 104.46 o -2 -7 1 334.56 250.70 83.57 < -1 -7 1 1868.75 1838.48 104.46 o 0 -7 1 2114.22 2527.91 125.35 o 1 -7 1 2286.42 2402.56 104.46 o 2 -7 1 667.39 731.21 83.57 o 3 -7 1 157.61 104.46 62.68 < 4 -7 1 178.23 250.70 83.57 < 5 -7 1 159.34 229.81 104.46 < 6 -7 1 995.32 668.54 125.35 o 7 -7 1 62.42 -20.89 146.24 < 8 -7 1 151.62 793.89 229.81 o -8 -6 1 35.57 20.89 208.92 < -7 -6 1 71.83 0.00 167.13 < -6 -6 1 25.56 -20.89 125.35 < -5 -6 1 338.02 334.27 104.46 o -4 -6 1 112.17 188.03 104.46 < -3 -6 1 1029.52 1002.81 104.46 o -2 -6 1 4522.86 4136.58 146.24 o -1 -6 1 1490.78 1462.43 83.57 o 0 -6 1 192.40 -20.89 62.68 < 1 -6 1 1375.33 1462.43 83.57 o 2 -6 1 10332.00 11093.50 167.13 o 3 -6 1 537.27 438.73 62.68 o 4 -6 1 2516.61 2569.69 125.35 o 5 -6 1 1430.53 1504.21 125.35 o 6 -6 1 183.70 -62.68 125.35 < 7 -6 1 75.41 -20.89 146.24 < 8 -6 1 58.22 -188.03 208.92 < -8 -5 1 69.28 -20.89 188.03 < -7 -5 1 68.28 208.92 167.13 < -6 -5 1 315.21 543.19 125.35 o -5 -5 1 150.45 125.35 104.46 < -4 -5 1 1271.22 898.35 104.46 o -3 -5 1 1145.01 1065.48 83.57 o -2 -5 1 707.46 647.65 83.57 o -1 -5 1 223.06 83.57 62.68 < 0 -5 1 529.45 480.51 62.68 o 1 -5 1 310.89 188.03 41.78 o 2 -5 1 263.70 229.81 41.78 o 3 -5 1 3532.44 3530.71 104.46 o 4 -5 1 191.89 271.59 83.57 o 5 -5 1 185.34 125.35 104.46 < 6 -5 1 80.69 229.81 125.35 < 7 -5 1 72.52 208.92 146.24 < 8 -5 1 32.31 62.68 188.03 < -8 -4 1 631.58 564.08 188.03 o -7 -4 1 83.29 146.24 146.24 < -6 -4 1 1761.90 1838.48 146.24 o -5 -4 1 317.23 459.62 104.46 o -4 -4 1 593.23 605.86 83.57 o -3 -4 1 1840.83 1587.78 104.46 o -2 -4 1 6144.10 5849.70 146.24 o -1 -4 1 14895.40 15146.60 188.03 o 0 -4 1 167.36 104.46 41.78 < 1 -4 1 16112.00 16295.60 167.13 o 2 -4 1 2382.08 2172.75 83.57 o 3 -4 1 5236.48 5599.00 146.24 o 4 -4 1 3635.42 3760.52 146.24 o 5 -4 1 41.93 -20.89 83.57 < 6 -4 1 921.67 981.91 125.35 o 7 -4 1 75.66 83.57 146.24 < 8 -4 1 598.02 584.97 188.03 o -8 -3 1 4.81 0.00 188.03 < -7 -3 1 793.93 1149.05 167.13 o -6 -3 1 432.60 167.13 104.46 < -5 -3 1 361.39 188.03 83.57 < -4 -3 1 178.28 83.57 62.68 < -3 -3 1 1112.45 961.02 83.57 o -2 -3 1 584.12 396.94 62.68 o -1 -3 1 2534.35 2486.12 83.57 o 0 -3 1 58.84 20.89 41.78 < 1 -3 1 3598.13 3614.28 83.57 o 2 -3 1 2858.05 2632.37 83.57 o 3 -3 1 100.43 83.57 41.78 < 4 -3 1 1687.14 1692.24 83.57 o 5 -3 1 651.34 668.54 83.57 o 6 -3 1 875.33 1002.81 104.46 o 7 -3 1 249.88 104.46 104.46 < 8 -3 1 32.10 -20.89 188.03 < -8 -2 1 54.82 125.35 167.13 < -7 -2 1 133.71 208.92 146.24 < -6 -2 1 92.84 -83.57 104.46 < -5 -2 1 488.10 229.81 83.57 < -4 -2 1 575.76 459.62 83.57 o -3 -2 1 155.80 0.00 62.68 < -2 -2 1 7555.24 7061.43 125.35 o -1 -2 1 129.50 0.00 41.78 < 0 -2 1 116.72 83.57 41.78 < 1 -2 1 294.15 188.03 41.78 o 2 -2 1 4263.81 4261.93 83.57 o 3 -2 1 124.00 125.35 41.78 < 4 -2 1 374.92 459.62 62.68 o 5 -2 1 614.16 501.40 83.57 o 6 -2 1 35.04 167.13 83.57 < 7 -2 1 128.53 125.35 104.46 < 8 -2 1 38.06 146.24 146.24 < -8 -1 1 797.73 355.16 167.13 < -7 -1 1 35.54 -62.68 125.35 < -6 -1 1 2082.16 2047.40 146.24 o -5 -1 1 341.41 334.27 83.57 o -4 -1 1 4305.61 4617.09 146.24 o -3 -1 1 250.89 167.13 62.68 < -2 -1 1 565.68 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-20.89 167.13 < -3 13 18 80.51 -20.89 167.13 < -2 13 18 54.26 62.68 125.35 < -1 13 18 177.82 146.24 167.13 < 0 13 18 344.53 188.03 125.35 < 1 13 18 33.13 208.92 146.24 < 2 13 18 564.74 877.46 167.13 o 3 13 18 140.72 438.73 188.03 < -3 14 18 31.08 0.00 229.81 < -2 14 18 152.92 125.35 229.81 < -1 14 18 218.08 125.35 188.03 < 0 14 18 163.03 41.78 188.03 < 1 14 18 33.17 0.00 188.03 < 2 14 18 83.84 -188.03 167.13 < 3 14 18 32.89 271.59 208.92 < -2 15 18 19.45 -104.46 250.70 < -1 15 18 500.70 981.91 188.03 o 0 15 18 10.95 229.81 188.03 < 1 15 18 1041.58 1316.18 208.92 o 2 15 18 86.74 459.62 250.70 < -2 16 18 216.16 501.40 250.70 < -1 16 18 193.16 -250.70 250.70 < 0 16 18 46.89 -250.70 208.92 < 1 16 18 164.97 41.78 229.81 < 2 16 18 133.94 376.05 229.81 < -1 17 18 7.33 480.51 271.59 < 0 17 18 148.96 -20.89 208.92 < 1 17 18 128.91 -396.94 229.81 < 0 3 19 60.39 626.75 229.81 < -1 4 19 127.48 417.84 208.92 < 0 4 19 20.45 41.78 208.92 < 1 4 19 448.17 208.92 208.92 < -2 5 19 26.35 -125.35 208.92 < -1 5 19 71.85 -41.78 188.03 < 0 5 19 118.83 125.35 208.92 < 1 5 19 568.40 1107.27 229.81 o 2 5 19 5.79 62.68 208.92 < -2 6 19 40.76 -41.78 188.03 < -1 6 19 664.83 752.10 188.03 o 0 6 19 175.80 83.57 167.13 < 1 6 19 604.41 626.75 188.03 o 2 6 19 303.65 188.03 208.92 < -3 7 19 44.07 41.78 188.03 < -2 7 19 273.11 564.08 188.03 o -1 7 19 262.11 376.05 167.13 < 0 7 19 112.80 -188.03 167.13 < 1 7 19 104.27 313.38 188.03 < 2 7 19 268.16 -20.89 208.92 < 3 7 19 331.38 20.89 229.81 < -3 8 19 152.57 188.03 188.03 < -2 8 19 77.04 -125.35 188.03 < -1 8 19 50.27 -376.05 167.13 < 0 8 19 6.54 -167.13 167.13 < 1 8 19 146.21 104.46 188.03 < 2 8 19 67.03 -334.27 188.03 < 3 8 19 177.97 41.78 208.92 < -3 9 19 336.20 146.24 167.13 < -2 9 19 125.77 417.84 167.13 < -1 9 19 66.33 -83.57 167.13 < 0 9 19 41.24 355.16 167.13 < 1 9 19 179.77 438.73 188.03 < 2 9 19 118.11 83.57 188.03 < 3 9 19 988.84 814.78 229.81 o -3 10 19 987.99 1190.83 188.03 o -2 10 19 118.35 0.00 167.13 < -1 10 19 179.08 41.78 167.13 < 0 10 19 41.14 41.78 146.24 < 1 10 19 65.71 -83.57 167.13 < 2 10 19 124.91 -146.24 188.03 < 3 10 19 335.82 -104.46 208.92 < -3 11 19 177.82 313.38 167.13 < -2 11 19 67.97 188.03 167.13 < -1 11 19 146.04 208.92 146.24 < 0 11 19 6.52 62.68 167.13 < 1 11 19 49.87 188.03 167.13 < 2 11 19 76.98 125.35 167.13 < 3 11 19 152.06 -62.68 188.03 < -3 12 19 331.63 396.94 146.24 < -2 12 19 269.37 62.68 146.24 < -1 12 19 103.85 20.89 146.24 < 0 12 19 113.14 208.92 146.24 < 1 12 19 262.58 188.03 146.24 < 2 12 19 271.67 229.81 188.03 < 3 12 19 44.20 229.81 229.81 < -2 13 19 303.32 438.73 146.24 < -1 13 19 604.77 773.00 146.24 o 0 13 19 176.78 20.89 167.13 < 1 13 19 661.80 856.56 167.13 o 2 13 19 40.63 543.19 208.92 < -2 14 19 5.85 -501.40 271.59 < -1 14 19 566.85 438.73 188.03 < 0 14 19 117.39 188.03 188.03 < 1 14 19 70.57 0.00 167.13 < 2 14 19 26.05 0.00 167.13 < -1 15 19 447.51 522.29 167.13 o 0 15 19 20.32 -313.38 208.92 < 1 15 19 127.72 104.46 229.81 < 0 16 19 60.77 355.16 208.92 < -1 7 20 1266.33 1253.51 208.92 o 0 7 20 200.48 62.68 208.92 < 1 7 20 166.34 167.13 208.92 < -1 8 20 210.06 396.94 188.03 < 0 8 20 62.35 292.48 208.92 < 1 8 20 126.54 188.03 208.92 < -1 9 20 354.63 41.78 188.03 < 0 9 20 154.53 62.68 188.03 < 1 9 20 232.84 355.16 188.03 < -1 10 20 216.82 313.38 188.03 < 0 10 20 1295.95 1608.67 208.92 o 1 10 20 216.95 83.57 188.03 < -1 11 20 233.11 104.46 188.03 < 0 11 20 154.61 -146.24 188.03 < 1 11 20 354.91 480.51 208.92 < -1 12 20 127.10 188.03 188.03 < 0 12 20 62.44 167.13 167.13 < 1 12 20 208.59 104.46 188.03 < -1 13 20 165.80 20.89 167.13 < 0 13 20 200.85 167.13 167.13 < 1 13 20 1263.33 1149.05 188.03 o loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.169(8) 1 0 0 0 1 0 0 0 1 2 0 1 0 0 0 1 1 0 -1 0 3 0 -1 0 0 0 1 0 0 0 1 4 0.166(3) 1 0 0 0 -1 -1 0 0 1 5 0.168(3) 1 0 0 0 0 1 0 -1 -1 6 0.165(3) -1 0 0 0 1 1 0 -1 0 7 0 1 0 0 0 -1 0 0 1 1 8 0 -1 0 0 0 0 1 0 -1 -1 9 0.164(3) 1 0 0 0 0 1 0 1 0 10 0 1 0 0 0 1 1 0 0 -1 11 0.168(3) 1 0 0 0 1 0 0 -1 -1 12 0 1 0 0 0 0 -1 0 -1 0