#------------------------------------------------------------------------------ #$Date: 2016-03-21 15:04:48 +0200 (Mon, 21 Mar 2016) $ #$Revision: 178736 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/08/47/4084730.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_4084730 loop_ _publ_author_name 'Mei, Jiajun' 'Pardue, Daniel B.' 'Kalman, Steven E.' 'Gunnoe, T. Brent' 'Cundari, Thomas R.' 'Sabat, Michal' _publ_section_title ; Oxygen Atom Insertion into Iron(II) Phenyl and Methyl Bonds: A Key Step for Catalytic Hydrocarbon Functionalization ; _journal_issue 19 _journal_name_full Organometallics _journal_page_first 5597 _journal_paper_doi 10.1021/om500914h _journal_volume 33 _journal_year 2014 _chemical_formula_sum 'C28 H42 Fe O6 P2' _chemical_formula_weight 592.41 _chemical_name_systematic ; ? ; _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_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 87.5730(10) _cell_angle_beta 87.2910(10) _cell_angle_gamma 81.9910(10) _cell_formula_units_Z 2 _cell_length_a 9.8062(6) _cell_length_b 11.0049(7) _cell_length_c 13.4473(8) _cell_measurement_reflns_used 9809 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 34.91 _cell_measurement_theta_min 3.51 _cell_volume 1434.48(15) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 153(2) _diffrn_measured_fraction_theta_full 0.977 _diffrn_measured_fraction_theta_max 0.977 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0170 _diffrn_reflns_av_sigmaI/netI 0.0179 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 17793 _diffrn_reflns_theta_full 26.37 _diffrn_reflns_theta_max 26.37 _diffrn_reflns_theta_min 3.35 _exptl_absorpt_coefficient_mu 0.677 _exptl_absorpt_correction_T_max 0.8545 _exptl_absorpt_correction_T_min 0.7831 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Bruker SADABS' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.372 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 628 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.24 _refine_diff_density_max 0.425 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.051 _refine_ls_extinction_coef 0 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.099 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 341 _refine_ls_number_reflns 5737 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.099 _refine_ls_R_factor_all 0.0282 _refine_ls_R_factor_gt 0.0275 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+1.0943P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0755 _refine_ls_wR_factor_ref 0.0759 _reflns_number_gt 5555 _reflns_number_total 5737 _reflns_threshold_expression >2sigma(I) _cod_data_source_file om500914h_si_002.cif _cod_data_source_block C28H42O6P2Fe _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to /usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26. Automatic conversion script Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M P-1 _cod_database_code 4084730 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Fe Fe 0.34143(2) 0.285109(18) 0.228627(15) 0.01289(7) Uani 1 1 d . P1 P 0.30711(4) 0.11481(3) 0.29119(3) 0.01420(9) Uani 1 1 d . P2 P 0.29913(4) 0.23338(3) 0.08600(3) 0.01351(9) Uani 1 1 d . O1 O 0.37584(13) -0.01062(10) 0.23940(9) 0.0247(3) Uani 1 1 d . O2 O 0.35221(14) 0.08158(11) 0.40538(9) 0.0275(3) Uani 1 1 d . O3 O 0.14748(12) 0.09035(10) 0.30229(9) 0.0230(3) Uani 1 1 d . O4 O 0.14395(12) 0.20251(12) 0.07462(8) 0.0227(2) Uani 1 1 d . O5 O 0.30569(13) 0.33760(10) -0.00290(8) 0.0214(2) Uani 1 1 d . O6 O 0.38794(12) 0.11735(10) 0.03402(8) 0.0220(2) Uani 1 1 d . C1 C 0.54383(16) 0.23192(14) 0.20791(11) 0.0160(3) Uani 1 1 d . C2 C 0.61824(17) 0.26286(15) 0.12024(12) 0.0214(3) Uani 1 1 d . H2 H 0.5682 0.2969 0.0645 0.026 Uiso 1 1 calc R C3 C 0.76156(18) 0.24578(17) 0.11182(13) 0.0268(4) Uani 1 1 d . H3 H 0.8067 0.2690 0.0513 0.032 Uiso 1 1 calc R C4 C 0.83945(17) 0.19515(17) 0.19086(14) 0.0260(4) Uani 1 1 d . H4 H 0.9373 0.1840 0.1855 0.031 Uiso 1 1 calc R C5 C 0.77014(17) 0.16135(16) 0.27772(13) 0.0242(3) Uani 1 1 d . H5 H 0.8213 0.1259 0.3325 0.029 Uiso 1 1 calc R C6 C 0.62652(17) 0.17870(15) 0.28579(12) 0.0203(3) Uani 1 1 d . H6 H 0.5825 0.1537 0.3462 0.024 Uiso 1 1 calc R C7 C 0.11890(19) -0.01521(16) 0.36348(15) 0.0282(4) Uani 1 1 d . H7A H 0.0503 -0.0570 0.3314 0.034 Uiso 1 1 calc R H7B H 0.0794 0.0120 0.4293 0.034 Uiso 1 1 calc R C8 C 0.3442(2) -0.04367(17) 0.44122(14) 0.0318(4) Uani 1 1 d . H8A H 0.3081 -0.0434 0.5112 0.038 Uiso 1 1 calc R H8B H 0.4376 -0.0913 0.4393 0.038 Uiso 1 1 calc R C9 C 0.3227(2) -0.12198(15) 0.27450(14) 0.0278(4) Uani 1 1 d . H9A H 0.3995 -0.1905 0.2783 0.033 Uiso 1 1 calc R H9B H 0.2567 -0.1433 0.2268 0.033 Uiso 1 1 calc R C10 C 0.25035(18) -0.10468(15) 0.37753(12) 0.0216(3) Uani 1 1 d . C11 C 0.2225(2) -0.22697(17) 0.42888(15) 0.0311(4) Uani 1 1 d . H11A H 0.3121 -0.2789 0.4386 0.037 Uiso 1 1 calc R H11B H 0.1793 -0.2095 0.4957 0.037 Uiso 1 1 calc R C12 C 0.1314(2) -0.30006(17) 0.37450(16) 0.0354(4) Uani 1 1 d . H12A H 0.0390 -0.2533 0.3702 0.053 Uiso 1 1 calc R H12B H 0.1253 -0.3783 0.4108 0.053 Uiso 1 1 calc R H12C H 0.1709 -0.3158 0.3072 0.053 Uiso 1 1 calc R C13 C 0.28490(19) 0.30100(16) -0.10240(12) 0.0246(4) Uani 1 1 d . H13A H 0.3736 0.2934 -0.1415 0.030 Uiso 1 1 calc R H13B H 0.2196 0.3648 -0.1358 0.030 Uiso 1 1 calc R C14 C 0.10399(18) 0.18767(18) -0.02579(13) 0.0271(4) Uani 1 1 d . H14A H 0.0357 0.2585 -0.0457 0.033 Uiso 1 1 calc R H14B H 0.0597 0.1124 -0.0278 0.033 Uiso 1 1 calc R C15 C 0.3390(2) 0.07968(17) -0.05929(13) 0.0278(4) Uani 1 1 d . H15A H 0.3005 0.0015 -0.0479 0.033 Uiso 1 1 calc R H15B H 0.4171 0.0660 -0.1088 0.033 Uiso 1 1 calc R C16 C 0.22819(16) 0.17868(14) -0.09959(11) 0.0179(3) Uani 1 1 d . C17 C 0.17934(18) 0.14920(17) -0.20163(12) 0.0251(4) Uani 1 1 d . H17A H 0.1534 0.0653 -0.1971 0.030 Uiso 1 1 calc R H17B H 0.0952 0.2067 -0.2162 0.030 Uiso 1 1 calc R C18 C 0.2833(2) 0.15640(19) -0.28912(13) 0.0327(4) Uani 1 1 d . H18A H 0.3068 0.2401 -0.2968 0.049 Uiso 1 1 calc R H18B H 0.2430 0.1349 -0.3502 0.049 Uiso 1 1 calc R H18C H 0.3668 0.0988 -0.2765 0.049 Uiso 1 1 calc R C19 C 0.18871(18) 0.38552(15) 0.32016(13) 0.0224(3) Uani 1 1 d . C20 C 0.18995(17) 0.44106(14) 0.22311(12) 0.0206(3) Uani 1 1 d . C21 C 0.32402(18) 0.47809(14) 0.20251(12) 0.0196(3) Uani 1 1 d . C22 C 0.40317(18) 0.44649(14) 0.28793(12) 0.0206(3) Uani 1 1 d . C23 C 0.32170(19) 0.38751(15) 0.36005(12) 0.0220(3) Uani 1 1 d . C24 C 0.0637(2) 0.35028(19) 0.37728(17) 0.0381(5) Uani 1 1 d . H24A H 0.0925 0.2861 0.4277 0.057 Uiso 1 1 calc R H24B H 0.0029 0.3194 0.3314 0.057 Uiso 1 1 calc R H24C H 0.0142 0.4224 0.4100 0.057 Uiso 1 1 calc R C25 C 0.0667(2) 0.47425(17) 0.16013(16) 0.0341(4) Uani 1 1 d . H25A H 0.0169 0.5537 0.1798 0.051 Uiso 1 1 calc R H25B H 0.0056 0.4110 0.1697 0.051 Uiso 1 1 calc R H25C H 0.0972 0.4797 0.0898 0.051 Uiso 1 1 calc R C26 C 0.3672(2) 0.55464(16) 0.11444(13) 0.0310(4) Uani 1 1 d . H26A H 0.3137 0.5413 0.0571 0.047 Uiso 1 1 calc R H26B H 0.4655 0.5309 0.0982 0.047 Uiso 1 1 calc R H26C H 0.3505 0.6416 0.1305 0.047 Uiso 1 1 calc R C27 C 0.5441(2) 0.47990(18) 0.30144(16) 0.0332(4) Uani 1 1 d . H27A H 0.5359 0.5646 0.3231 0.050 Uiso 1 1 calc R H27B H 0.5979 0.4725 0.2381 0.050 Uiso 1 1 calc R H27C H 0.5907 0.4243 0.3520 0.050 Uiso 1 1 calc R C28 C 0.3602(3) 0.35320(19) 0.46552(13) 0.0389(5) Uani 1 1 d . H28A H 0.4598 0.3273 0.4673 0.058 Uiso 1 1 calc R H28B H 0.3113 0.2856 0.4907 0.058 Uiso 1 1 calc R H28C H 0.3344 0.4243 0.5073 0.058 Uiso 1 1 calc R 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 Fe 0.01351(12) 0.01325(11) 0.01201(11) 0.00034(8) -0.00107(8) -0.00220(8) P1 0.01377(19) 0.01484(18) 0.01401(18) 0.00141(14) -0.00135(14) -0.00236(14) P2 0.01281(18) 0.01478(18) 0.01278(18) 0.00014(14) -0.00140(13) -0.00128(14) O1 0.0280(6) 0.0160(5) 0.0288(6) -0.0002(5) 0.0093(5) -0.0021(5) O2 0.0409(8) 0.0254(6) 0.0197(6) 0.0080(5) -0.0120(5) -0.0162(5) O3 0.0150(6) 0.0192(6) 0.0347(7) 0.0072(5) -0.0014(5) -0.0043(4) O4 0.0156(6) 0.0376(7) 0.0167(5) -0.0045(5) -0.0002(4) -0.0096(5) O5 0.0320(7) 0.0187(5) 0.0148(5) 0.0017(4) -0.0046(5) -0.0077(5) O6 0.0235(6) 0.0232(6) 0.0174(5) -0.0055(4) -0.0072(4) 0.0071(5) C1 0.0144(7) 0.0167(7) 0.0178(7) -0.0013(6) -0.0018(6) -0.0045(6) C2 0.0185(8) 0.0264(8) 0.0197(8) 0.0040(6) -0.0016(6) -0.0055(6) C3 0.0200(8) 0.0346(9) 0.0257(9) 0.0029(7) 0.0045(7) -0.0062(7) C4 0.0131(8) 0.0319(9) 0.0332(9) -0.0013(7) -0.0003(7) -0.0038(7) C5 0.0180(8) 0.0280(9) 0.0266(9) 0.0016(7) -0.0064(6) -0.0023(7) C6 0.0172(8) 0.0243(8) 0.0195(8) 0.0017(6) -0.0020(6) -0.0038(6) C7 0.0214(8) 0.0228(8) 0.0404(10) 0.0070(7) 0.0039(7) -0.0069(7) C8 0.0442(11) 0.0273(9) 0.0270(9) 0.0128(7) -0.0150(8) -0.0155(8) C9 0.0335(10) 0.0167(8) 0.0332(10) -0.0007(7) 0.0042(8) -0.0051(7) C10 0.0245(8) 0.0184(8) 0.0226(8) 0.0050(6) -0.0036(6) -0.0068(6) C11 0.0381(11) 0.0242(9) 0.0328(10) 0.0090(7) -0.0058(8) -0.0113(8) C12 0.0475(12) 0.0234(9) 0.0376(11) -0.0012(8) 0.0010(9) -0.0136(8) C13 0.0325(9) 0.0276(9) 0.0156(7) 0.0024(6) -0.0071(7) -0.0097(7) C14 0.0195(8) 0.0440(11) 0.0201(8) -0.0055(7) -0.0028(6) -0.0106(7) C15 0.0336(10) 0.0263(9) 0.0215(8) -0.0088(7) -0.0102(7) 0.0089(7) C16 0.0165(7) 0.0214(8) 0.0159(7) -0.0021(6) -0.0027(6) -0.0015(6) C17 0.0252(9) 0.0306(9) 0.0199(8) -0.0055(7) -0.0077(7) -0.0019(7) C18 0.0410(11) 0.0397(10) 0.0180(8) -0.0046(7) -0.0037(7) -0.0059(9) C19 0.0248(8) 0.0173(7) 0.0250(8) -0.0068(6) 0.0066(7) -0.0029(6) C20 0.0211(8) 0.0143(7) 0.0257(8) -0.0046(6) -0.0026(6) 0.0016(6) C21 0.0262(8) 0.0133(7) 0.0195(8) -0.0020(6) -0.0006(6) -0.0028(6) C22 0.0243(8) 0.0165(7) 0.0221(8) -0.0052(6) -0.0025(6) -0.0041(6) C23 0.0328(9) 0.0178(7) 0.0159(7) -0.0039(6) -0.0013(6) -0.0038(7) C24 0.0366(11) 0.0305(10) 0.0471(12) -0.0128(9) 0.0229(9) -0.0094(8) C25 0.0267(10) 0.0254(9) 0.0487(12) -0.0075(8) -0.0135(8) 0.0082(7) C26 0.0511(12) 0.0187(8) 0.0247(9) 0.0015(7) 0.0010(8) -0.0112(8) C27 0.0303(10) 0.0293(9) 0.0436(11) -0.0087(8) -0.0094(8) -0.0117(8) C28 0.0690(15) 0.0317(10) 0.0170(9) -0.0025(7) -0.0081(9) -0.0080(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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 C1 Fe P1 92.91(4) C1 Fe P2 92.73(4) P1 Fe P2 91.650(17) C1 Fe C19 144.64(7) P1 Fe C19 94.29(5) P2 Fe C19 121.57(5) C1 Fe C20 142.44(6) P1 Fe C20 124.05(5) P2 Fe C20 92.61(5) C19 Fe C20 39.26(6) C1 Fe C21 102.66(6) P1 Fe C21 160.45(5) P2 Fe C21 99.24(4) C19 Fe C21 66.18(6) C20 Fe C21 39.82(6) C1 Fe C23 104.98(7) P1 Fe C23 99.08(5) P2 Fe C23 158.67(5) C19 Fe C23 39.67(7) C20 Fe C23 66.11(6) C21 Fe C23 65.72(6) C1 Fe C22 84.56(6) P1 Fe C22 133.59(5) P2 Fe C22 134.72(5) C19 Fe C22 65.69(6) C20 Fe C22 65.76(6) C21 Fe C22 38.84(6) C23 Fe C22 38.83(6) O1 P1 O3 99.99(6) O1 P1 O2 99.38(7) O3 P1 O2 99.38(7) O1 P1 Fe 120.36(5) O3 P1 Fe 116.14(4) O2 P1 Fe 117.85(5) O6 P2 O4 100.90(6) O6 P2 O5 100.26(6) O4 P2 O5 99.96(6) O6 P2 Fe 121.54(4) O4 P2 Fe 114.87(4) O5 P2 Fe 115.96(4) C9 O1 P1 116.23(10) C8 O2 P1 115.94(11) C7 O3 P1 116.78(10) C14 O4 P2 116.14(10) C13 O5 P2 116.56(10) C15 O6 P2 117.05(10) C6 C1 C2 114.56(14) C6 C1 Fe 122.12(11) C2 C1 Fe 122.52(11) C3 C2 C1 122.94(15) C2 C3 C4 120.77(16) C5 C4 C3 118.06(16) C6 C5 C4 120.94(15) C5 C6 C1 122.70(15) O3 C7 C10 110.50(13) O2 C8 C10 110.83(13) O1 C9 C10 110.53(13) C8 C10 C7 107.83(15) C8 C10 C9 107.36(15) C7 C10 C9 107.10(14) C8 C10 C11 109.20(14) C7 C10 C11 112.55(14) C9 C10 C11 112.57(14) C12 C11 C10 115.92(15) O5 C13 C16 110.86(13) O4 C14 C16 111.48(13) O6 C15 C16 110.11(13) C15 C16 C13 107.95(14) C15 C16 C14 107.88(14) C13 C16 C14 107.93(14) C15 C16 C17 112.90(13) C13 C16 C17 112.03(13) C14 C16 C17 107.97(13) C18 C17 C16 115.81(15) C20 C19 C23 107.93(15) C20 C19 C24 125.64(18) C23 C19 C24 125.72(17) C20 C19 Fe 70.26(9) C23 C19 Fe 70.59(9) C24 C19 Fe 132.25(12) C19 C20 C21 107.91(14) C19 C20 C25 125.70(17) C21 C20 C25 125.67(16) C19 C20 Fe 70.48(9) C21 C20 Fe 70.60(9) C25 C20 Fe 132.01(12) C22 C21 C20 107.81(14) C22 C21 C26 124.73(16) C20 C21 C26 126.78(16) C22 C21 Fe 71.62(9) C20 C21 Fe 69.58(9) C26 C21 Fe 131.69(12) C21 C22 C23 108.33(15) C21 C22 C27 125.04(16) C23 C22 C27 126.45(16) C21 C22 Fe 69.54(9) C23 C22 Fe 69.56(9) C27 C22 Fe 130.43(12) C19 C23 C22 108.00(14) C19 C23 C28 125.88(17) C22 C23 C28 125.36(17) C19 C23 Fe 69.75(9) C22 C23 Fe 71.61(9) C28 C23 Fe 131.98(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Fe C1 1.9993(15) Fe P1 2.0854(4) Fe P2 2.0996(4) Fe C19 2.1116(16) Fe C20 2.1088(16) Fe C21 2.1224(15) Fe C23 2.1228(16) Fe C22 2.1498(16) P1 O1 1.6194(12) P1 O3 1.6239(12) P1 O2 1.6306(12) P2 O6 1.6080(11) P2 O4 1.6201(12) P2 O5 1.6265(11) O1 C9 1.450(2) O2 C8 1.452(2) O3 C7 1.447(2) O4 C14 1.446(2) O5 C13 1.4452(19) O6 C15 1.4604(19) C1 C6 1.412(2) C1 C2 1.411(2) C2 C3 1.392(2) C3 C4 1.390(3) C4 C5 1.387(2) C5 C6 1.394(2) C7 C10 1.523(2) C8 C10 1.525(2) C9 C10 1.533(2) C10 C11 1.539(2) C11 C12 1.514(3) C13 C16 1.525(2) C14 C16 1.529(2) C15 C16 1.529(2) C16 C17 1.536(2) C17 C18 1.527(3) C19 C20 1.418(2) C19 C23 1.437(2) C19 C24 1.504(2) C20 C21 1.441(2) C20 C25 1.503(2) C21 C22 1.421(2) C21 C26 1.503(2) C22 C23 1.421(2) C22 C27 1.500(2) C23 C28 1.504(2)