#------------------------------------------------------------------------------ #$Date: 2023-12-31 03:38:43 +0200 (Sun, 31 Dec 2023) $ #$Revision: 288574 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/84/2108404.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_2108404 loop_ _publ_author_name 'K\"ohler, Christian' 'L\"ubben, Jens' 'Krause, Lennard' 'Hoffmann, Christina' 'Herbst-Irmer, Regine' 'Stalke, Dietmar' _publ_section_title ; Comparison of different strategies for modelling hydrogen atoms in charge density analyses ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B' _journal_paper_doi 10.1107/S2052520619004517 _journal_volume 75 _journal_year 2019 _chemical_formula_moiety 'C26 H19 P S' _chemical_formula_sum 'C26 H19 P S' _chemical_formula_weight 394.44 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_Cartn_tran_matrix_11 10.227000 _atom_sites_Cartn_tran_matrix_12 -4.624628 _atom_sites_Cartn_tran_matrix_13 -0.372498 _atom_sites_Cartn_tran_matrix_21 0.000000 _atom_sites_Cartn_tran_matrix_22 11.423388 _atom_sites_Cartn_tran_matrix_23 -3.899196 _atom_sites_Cartn_tran_matrix_31 0.000000 _atom_sites_Cartn_tran_matrix_32 0.000000 _atom_sites_Cartn_tran_matrix_33 16.905151 _atom_sites_Cartn_tran_vector_1 0.000000 _atom_sites_Cartn_tran_vector_2 0.000000 _atom_sites_Cartn_tran_vector_3 0.000000 _audit_creation_date 2017-11-11 _audit_creation_method 'Tonto 3.6.1 github v. 7a3f8a7' _cell_angle_alpha 101.55(2) _cell_angle_beta 91.23(2) _cell_angle_gamma 112.05(2) _cell_formula_units_Z 4 _cell_length_a 10.223(2) _cell_length_b 12.326(2) _cell_length_c 17.357(3) _cell_measurement_reflns_used 9960 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 54.65 _cell_measurement_theta_min 1.20 _cell_volume 1974.8(7) _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.967 _diffrn_measurement_device_type 'Bruker Smart APEX II Ultra' _diffrn_radiation_wavelength 0.710730 _diffrn_reflns_av_R_equivalents 0.0225 _diffrn_reflns_av_sigmaI/netI 0.0117 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 299913 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 54.654 _diffrn_reflns_theta_min 1.20 _diffrn_source 'BRUKER Rotating Anode' _exptl_absorpt_coefficient_mu 0.254 _exptl_absorpt_correction_T_max 0.9726 _exptl_absorpt_correction_T_min 0.9463 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS-2016/2 _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.327 _exptl_crystal_description block _exptl_crystal_F_000 824 _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.11 _refine_diff_density_max 0.1754 _refine_diff_density_min -0.1469 _refine_diff_density_rms 0.0055 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_all 2.1921 _refine_ls_goodness_of_fit_gt 2.1921 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 847 _refine_ls_number_reflns 43173 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0178 _refine_ls_R_factor_gt 0.0178 _refine_ls_R_Fsqd_factor 0.0213 _refine_ls_shift/su_max 0.0052 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/\s(F) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_all 0.0155 _refine_ls_wR_factor_gt 0.0155 _reflns_d_resolution_high 16.905151 _reflns_d_resolution_low 0.432819 _reflns_limit_h_max 23 _reflns_limit_h_min -23 _reflns_limit_k_max 27 _reflns_limit_k_min -28 _reflns_limit_l_max 39 _reflns_limit_l_min 0 _reflns_number_gt 41917 _reflns_number_total 48281 _reflns_threshold_expression >2sigma(I) _cod_data_source_file bm5108sup1.cif _cod_data_source_block SPAnH_HARt _cod_original_sg_symbol_H-M P-1 _cod_database_code 2108404 _cod_database_fobs_code 2108404 _qcr_software Tonto _qcr_software_version '3.6.1 v. 7a3f8a7' _qcr_software_platform Windows-10.0.10586 _qcr_software_build_date '2016-07-27 09:45' _qcr_software_website https://github.com/dylan-jayatilaka/tonto _qcr_calc_method Hartree-Fock _qcr_calc_spinorbital_kind restricted _qcr_calc_gaussian_basis_set def2-SVP _qcr_calc_gaussian_basis_set_kind cartesian _qcr_calc_basis_max_l 2 _qcr_calc_unit 'See _atom_site_* in fragment.cif' _qcr_calc_unit_spin_multiplicity 1 _qcr_calc_unit_n_electrons 412 _qcr_calc_unit_n_alpha_electrons 206 _qcr_calc_unit_n_beta_electrons 206 _refine_ls_kind 'Hirshfeld atom refinement (HAR)' _refine_ls_method_description ; S.C. Capelli, H.-B. Burgi, B. Dittrich, S.Grabowsky and Dylan Jayatilaka, IUCrJ (2014). 1, 361-379 ; _refine_qcr_psi_constraint none _refine_ls_svd_threshold 0.1E-02 _refine_ls_coordinate_system cartesian _refine_ls_shift/su_conv_tol 0.0100 _refine_ls_shift/su_max_mean 0.0004 _refine_ls_shift/su_max_par 'H51 Uzz' _refine_diff_density_max_atom 0.0330 _refine_diff_density_max_atom_tag S2 _refine_diff_density_min_atom -0.0022 _refine_diff_density_min_atom_tag H45 _refine_diff_density_rms_atom 0.0056 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 +X,+Y,+Z 2 -X,-Y,-Z loop_ _symmetry_equiv_pos_as_xyz '+x, +y, +z' '-x, -y, -z' loop_ _atom_site_label _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_disorder_group _atom_site_fract_x_esd _atom_site_fract_y_esd _atom_site_fract_z_esd _atom_site_u_iso_or_equiv_esd P1 0.240529 0.387114 0.786501 0.009912 Uani 1.000000 0 0.000004 0.000004 0.000002 0.000013 S1 0.338699 0.550008 0.771124 0.015051 Uani 1.000000 0 0.000005 0.000004 0.000003 0.000015 C1 0.171003 0.374967 0.881941 0.011441 Uani 1.000000 0 0.000016 0.000014 0.000008 0.000043 C2 0.039163 0.387547 0.891257 0.011972 Uani 1.000000 0 0.000016 0.000014 0.000008 0.000044 C3 -0.021022 0.439062 0.840385 0.014271 Uani 1.000000 0 0.000018 0.000015 0.000009 0.000049 H3 0.040028 0.478844 0.795117 0.036253 Uani 1.000000 0 0.000464 0.000416 0.000251 0.002605 C4 -0.151142 0.444525 0.849793 0.016815 Uani 1.000000 0 0.000019 0.000017 0.000010 0.000056 H4 -0.190959 0.486719 0.811566 0.036132 Uani 1.000000 0 0.000459 0.000420 0.000259 0.002739 C5 -0.232159 0.398008 0.909852 0.019634 Uani 1.000000 0 0.000019 0.000020 0.000011 0.000063 H5 -0.335999 0.403087 0.914768 0.046836 Uani 1.000000 0 0.000449 0.000473 0.000287 0.002988 C6 -0.176454 0.353059 0.961961 0.017672 Uani 1.000000 0 0.000018 0.000018 0.000011 0.000058 H6 -0.232223 0.322876 1.011511 0.037552 Uani 1.000000 0 0.000449 0.000430 0.000262 0.002739 C7 -0.038884 0.349027 0.955325 0.012947 Uani 1.000000 0 0.000016 0.000015 0.000009 0.000047 C8 0.021293 0.309852 1.011350 0.013572 Uani 1.000000 0 0.000017 0.000015 0.000009 0.000048 H8 -0.040346 0.280745 1.060020 0.032814 Uani 1.000000 0 0.000465 0.000403 0.000249 0.002607 C9 0.159525 0.313818 1.009063 0.011661 Uani 1.000000 0 0.000016 0.000014 0.000008 0.000044 C10 0.224311 0.287360 1.072630 0.014478 Uani 1.000000 0 0.000018 0.000015 0.000009 0.000051 H10 0.162776 0.264554 1.121876 0.035039 Uani 1.000000 0 0.000453 0.000417 0.000252 0.002666 C11 0.361306 0.295529 1.073713 0.017182 Uani 1.000000 0 0.000019 0.000018 0.000010 0.000058 H11 0.410959 0.278759 1.123466 0.040173 Uani 1.000000 0 0.000471 0.000445 0.000264 0.002854 C12 0.440695 0.332305 1.010792 0.019427 Uani 1.000000 0 0.000019 0.000020 0.000011 0.000063 H12 0.551833 0.343648 1.013568 0.045828 Uani 1.000000 0 0.000463 0.000483 0.000275 0.002977 C13 0.381442 0.356701 0.948095 0.015868 Uani 1.000000 0 0.000017 0.000017 0.000010 0.000054 H13 0.446905 0.389963 0.902773 0.038751 Uani 1.000000 0 0.000446 0.000449 0.000260 0.002759 C14 0.237502 0.347343 0.943791 0.011302 Uani 1.000000 0 0.000016 0.000014 0.000008 0.000043 C15 0.347445 0.296689 0.767154 0.011960 Uani 1.000000 0 0.000016 0.000013 0.000009 0.000045 C16 0.295351 0.177728 0.775855 0.015911 Uani 1.000000 0 0.000018 0.000015 0.000011 0.000053 H16 0.192970 0.139420 0.797973 0.035718 Uani 1.000000 0 0.000447 0.000374 0.000279 0.002639 C17 0.375698 0.108226 0.757684 0.017732 Uani 1.000000 0 0.000020 0.000016 0.000012 0.000058 H17 0.335574 0.017241 0.766244 0.037947 Uani 1.000000 0 0.000462 0.000392 0.000285 0.002782 C18 0.507323 0.156322 0.729296 0.017788 Uani 1.000000 0 0.000019 0.000017 0.000011 0.000058 H18 0.569962 0.102191 0.715426 0.037586 Uani 1.000000 0 0.000467 0.000406 0.000280 0.002777 C19 0.558940 0.274181 0.720105 0.015765 Uani 1.000000 0 0.000018 0.000016 0.000011 0.000054 H19 0.661369 0.312053 0.698280 0.036407 Uani 1.000000 0 0.000457 0.000398 0.000278 0.002741 C20 0.479712 0.345013 0.739667 0.013059 Uani 1.000000 0 0.000017 0.000014 0.000009 0.000048 H20 0.519982 0.438167 0.733760 0.030804 Uani 1.000000 0 0.000447 0.000386 0.000271 0.002595 C21 0.084024 0.298636 0.715618 0.011615 Uani 1.000000 0 0.000016 0.000013 0.000008 0.000044 C22 0.067406 0.337612 0.647451 0.015286 Uani 1.000000 0 0.000019 0.000016 0.000009 0.000053 H22 0.149576 0.420082 0.637883 0.034192 Uani 1.000000 0 0.000469 0.000413 0.000257 0.002717 C23 -0.054628 0.274505 0.594365 0.019132 Uani 1.000000 0 0.000022 0.000019 0.000011 0.000066 H23 -0.068016 0.306377 0.541408 0.041755 Uani 1.000000 0 0.000511 0.000443 0.000272 0.003107 C24 -0.159671 0.171974 0.609166 0.018374 Uani 1.000000 0 0.000022 0.000019 0.000011 0.000066 H24 -0.256629 0.123662 0.568516 0.040116 Uani 1.000000 0 0.000503 0.000433 0.000276 0.003026 C25 -0.141672 0.130939 0.676268 0.015960 Uani 1.000000 0 0.000020 0.000016 0.000011 0.000059 H25 -0.222175 0.049643 0.687610 0.035412 Uani 1.000000 0 0.000469 0.000406 0.000277 0.002898 C26 -0.020471 0.194215 0.729458 0.013706 Uani 1.000000 0 0.000018 0.000015 0.000010 0.000051 H26 -0.009281 0.165207 0.783328 0.031339 Uani 1.000000 0 0.000450 0.000391 0.000258 0.002625 P2 0.897024 0.702311 0.655761 0.011439 Uani 1.000000 0 0.000005 0.000004 0.000002 0.000014 S2 0.789908 0.537197 0.663430 0.019006 Uani 1.000000 0 0.000006 0.000004 0.000003 0.000019 C27 0.925917 0.813260 0.748513 0.011579 Uani 1.000000 0 0.000016 0.000013 0.000008 0.000044 C28 1.048278 0.847119 0.802847 0.011515 Uani 1.000000 0 0.000016 0.000013 0.000008 0.000044 C29 1.140687 0.782981 0.798694 0.014211 Uani 1.000000 0 0.000018 0.000015 0.000009 0.000050 H29 1.117884 0.701381 0.753513 0.033167 Uani 1.000000 0 0.000467 0.000387 0.000245 0.002548 C30 1.255449 0.818607 0.853838 0.016657 Uani 1.000000 0 0.000019 0.000017 0.000010 0.000056 H30 1.319789 0.765517 0.849695 0.033582 Uani 1.000000 0 0.000454 0.000400 0.000265 0.002706 C31 1.288770 0.922130 0.916388 0.017009 Uani 1.000000 0 0.000019 0.000018 0.000011 0.000061 H31 1.381202 0.950217 0.958638 0.036622 Uani 1.000000 0 0.000456 0.000425 0.000269 0.002821 C32 1.201622 0.984180 0.924266 0.014873 Uani 1.000000 0 0.000019 0.000016 0.000010 0.000056 H32 1.222719 1.061652 0.972723 0.033274 Uani 1.000000 0 0.000463 0.000405 0.000260 0.002755 C33 1.077494 0.946288 0.869803 0.012023 Uani 1.000000 0 0.000017 0.000014 0.000009 0.000047 C34 0.981935 1.003087 0.883034 0.013366 Uani 1.000000 0 0.000018 0.000014 0.000009 0.000050 H34 1.006107 1.079563 0.932577 0.032571 Uani 1.000000 0 0.000449 0.000396 0.000257 0.002652 C35 0.852184 0.959288 0.836349 0.013108 Uani 1.000000 0 0.000017 0.000014 0.000009 0.000047 C36 0.748745 1.009469 0.857096 0.017363 Uani 1.000000 0 0.000020 0.000016 0.000011 0.000057 H36 0.777573 1.086212 0.906390 0.038616 Uani 1.000000 0 0.000476 0.000410 0.000275 0.002846 C37 0.616420 0.960085 0.816455 0.020129 Uani 1.000000 0 0.000021 0.000019 0.000012 0.000062 H37 0.537132 0.996817 0.833259 0.040000 Uani 1.000000 0 0.000467 0.000422 0.000271 0.002825 C38 0.581211 0.857906 0.752558 0.018817 Uani 1.000000 0 0.000020 0.000019 0.000011 0.000061 H38 0.473665 0.814672 0.722166 0.038614 Uani 1.000000 0 0.000461 0.000437 0.000270 0.002863 C39 0.679976 0.810936 0.728846 0.015284 Uani 1.000000 0 0.000018 0.000017 0.000010 0.000054 H39 0.647486 0.729656 0.681545 0.033442 Uani 1.000000 0 0.000435 0.000413 0.000261 0.002701 C40 0.820915 0.860912 0.768814 0.012221 Uani 1.000000 0 0.000017 0.000014 0.000009 0.000045 C41 0.815796 0.746850 0.579339 0.013204 Uani 1.000000 0 0.000018 0.000015 0.000009 0.000049 C42 0.869487 0.864409 0.568397 0.016151 Uani 1.000000 0 0.000020 0.000016 0.000010 0.000057 H42 0.953808 0.935277 0.609583 0.037850 Uani 1.000000 0 0.000489 0.000392 0.000267 0.002805 C43 0.813165 0.891998 0.504641 0.020393 Uani 1.000000 0 0.000023 0.000019 0.000011 0.000066 H43 0.856146 0.983121 0.496836 0.044037 Uani 1.000000 0 0.000526 0.000423 0.000282 0.003062 C44 0.702686 0.803198 0.451813 0.022188 Uani 1.000000 0 0.000025 0.000021 0.000011 0.000072 H44 0.659559 0.825720 0.401785 0.049001 Uani 1.000000 0 0.000552 0.000468 0.000284 0.003355 C45 0.646968 0.686380 0.463323 0.020444 Uani 1.000000 0 0.000024 0.000020 0.000011 0.000072 H45 0.560472 0.615769 0.422432 0.042239 Uani 1.000000 0 0.000535 0.000437 0.000273 0.003197 C46 0.703464 0.658307 0.526916 0.016260 Uani 1.000000 0 0.000021 0.000017 0.000010 0.000060 H46 0.662313 0.568418 0.537074 0.035095 Uani 1.000000 0 0.000484 0.000393 0.000272 0.002835 C47 1.070864 0.724938 0.621474 0.015292 Uani 1.000000 0 0.000019 0.000016 0.000009 0.000052 C48 1.100847 0.623938 0.591561 0.023000 Uani 1.000000 0 0.000026 0.000020 0.000011 0.000071 H48 1.020317 0.534914 0.592629 0.050980 Uani 1.000000 0 0.000580 0.000436 0.000308 0.003379 C49 1.230549 0.637060 0.562086 0.031758 Uani 1.000000 0 0.000031 0.000027 0.000014 0.000096 H49 1.252784 0.558073 0.538432 0.076651 Uani 1.000000 0 0.000654 0.000542 0.000349 0.004069 C50 1.330799 0.751157 0.562446 0.030580 Uani 1.000000 0 0.000027 0.000030 0.000014 0.000097 H50 1.432083 0.762886 0.539222 0.060507 Uani 1.000000 0 0.000549 0.000520 0.000329 0.003697 C51 1.300909 0.852257 0.592576 0.023409 Uani 1.000000 0 0.000023 0.000025 0.000012 0.000079 H51 1.377842 0.941183 0.593771 0.043390 Uani 1.000000 0 0.000485 0.000456 0.000290 0.003109 C52 1.171608 0.839563 0.621937 0.017507 Uani 1.000000 0 0.000020 0.000018 0.000011 0.000060 H52 1.151037 0.918819 0.646862 0.034000 Uani 1.000000 0 0.000451 0.000389 0.000276 0.002738 loop_ _atom_site_aniso_label _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 _atom_site_aniso_u_11_esd _atom_site_aniso_u_22_esd _atom_site_aniso_u_33_esd _atom_site_aniso_u_12_esd _atom_site_aniso_u_13_esd _atom_site_aniso_u_23_esd P1 0.010564 0.010022 0.009149 0.004199 0.002088 0.003372 0.000011 0.000014 0.000013 0.000010 0.000010 0.000011 S1 0.016229 0.010518 0.018406 0.003984 0.003057 0.005294 0.000014 0.000014 0.000017 0.000011 0.000012 0.000012 C1 0.011292 0.013842 0.009188 0.005813 0.001768 0.003417 0.000037 0.000051 0.000043 0.000036 0.000032 0.000038 C2 0.011654 0.014485 0.009775 0.006485 0.001776 0.003057 0.000038 0.000053 0.000044 0.000037 0.000033 0.000039 C3 0.014530 0.017024 0.011257 0.008901 0.001819 0.003791 0.000042 0.000061 0.000049 0.000042 0.000036 0.000044 H3 0.037015 0.044260 0.027483 0.028781 -0.000157 0.009463 0.002045 0.003352 0.002690 0.002159 0.001844 0.002433 C4 0.015007 0.021383 0.014055 0.010600 0.001104 0.004299 0.000044 0.000072 0.000055 0.000046 0.000040 0.000051 H4 0.030721 0.045819 0.031856 0.016480 0.004802 0.010103 0.002159 0.003191 0.002874 0.002126 0.001950 0.002443 C5 0.013512 0.027358 0.018032 0.011018 0.003058 0.007508 0.000044 0.000081 0.000067 0.000049 0.000044 0.000061 H5 0.021891 0.069008 0.049608 0.023159 0.009142 0.032003 0.001873 0.003597 0.003652 0.002096 0.002064 0.002994 C6 0.012618 0.024225 0.016171 0.008979 0.004172 0.007262 0.000043 0.000071 0.000062 0.000045 0.000042 0.000055 H6 0.026991 0.050652 0.035014 0.018658 0.010087 0.016427 0.002047 0.003227 0.003029 0.002069 0.001955 0.002541 C7 0.011348 0.016259 0.011234 0.006215 0.002415 0.003956 0.000039 0.000055 0.000048 0.000038 0.000035 0.000042 C8 0.012308 0.016773 0.011635 0.005991 0.003164 0.005341 0.000041 0.000056 0.000050 0.000039 0.000037 0.000043 H8 0.037845 0.035441 0.025156 0.014747 -0.003893 0.010262 0.002315 0.002991 0.002585 0.002147 0.001913 0.002243 C9 0.011884 0.013196 0.009902 0.004879 0.001639 0.003879 0.000040 0.000050 0.000045 0.000037 0.000034 0.000039 C10 0.014584 0.017001 0.011849 0.005997 0.001650 0.006386 0.000046 0.000057 0.000051 0.000042 0.000039 0.000045 H10 0.030829 0.045484 0.028805 0.018164 0.004832 0.011361 0.002105 0.003206 0.002764 0.002095 0.001892 0.002411 C11 0.014933 0.022377 0.014235 0.007427 0.000334 0.008204 0.000048 0.000068 0.000059 0.000046 0.000042 0.000052 H11 0.032756 0.054313 0.033450 0.018992 0.003484 0.019100 0.002243 0.003397 0.003003 0.002239 0.002025 0.002628 C12 0.012999 0.029642 0.015640 0.009292 0.001279 0.009966 0.000045 0.000080 0.000064 0.000049 0.000044 0.000060 H12 0.027802 0.071968 0.037713 0.022008 0.007556 0.030963 0.002064 0.003641 0.003358 0.002202 0.002084 0.002901 C13 0.011379 0.023600 0.012624 0.007272 0.001802 0.007215 0.000041 0.000067 0.000055 0.000042 0.000038 0.000050 H13 0.024742 0.059716 0.031794 0.016856 0.008243 0.022530 0.002049 0.003275 0.002975 0.002062 0.001946 0.002564 C14 0.010713 0.013599 0.009594 0.005023 0.001301 0.003556 0.000038 0.000050 0.000043 0.000035 0.000033 0.000038 C15 0.011720 0.011902 0.012260 0.005044 0.003071 0.004232 0.000039 0.000049 0.000048 0.000036 0.000035 0.000039 C16 0.014372 0.013305 0.020055 0.006384 0.005579 0.007506 0.000045 0.000054 0.000065 0.000041 0.000044 0.000048 H16 0.030851 0.023793 0.052509 0.011031 0.016711 0.017066 0.002106 0.002438 0.003431 0.001853 0.002139 0.002369 C17 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