#------------------------------------------------------------------------------ #$Date: 2019-10-22 03:54:10 +0300 (Tue, 22 Oct 2019) $ #$Revision: 219444 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/13/7701393.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_7701393 loop_ _publ_author_name 'Khrizanforov, Mikhail' 'Shekurov, Ruslan Petrovich' 'Vasili, Miluykov' 'Gilmanova, Leysan' 'Kataeva, Olga' 'Yamaleeva, Zilya' 'Gerasimova, Tatiana' 'Ermolaev, Vadim' 'Gubaidullin, Aidar Timergalievich' 'Laskin, Artem' 'Budnikova, Yulia H.' _publ_section_title ; Excellent Supercapacitor and Sensor Performance of Robust Cobalt Phosphinate Ferrocenyl Organic Framework Materials Achieved by Intrinsic Redox and Structure Properties ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT03592C _journal_year 2019 _chemical_formula_moiety 'C10 H14 Co Fe O6 P2, 2(H2 O)' _chemical_formula_sum 'C10 H18 Co Fe O8 P2' _chemical_formula_weight 442.96 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2019-08-13 deposited with the CCDC. 2019-10-21 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.316(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 10.0734(6) _cell_length_b 5.3953(3) _cell_length_c 13.2485(7) _cell_measurement_reflns_used 3657 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 32.69 _cell_measurement_theta_min 3.12 _cell_volume 710.55(7) _computing_cell_refinement 'APEX3 v2018.1-0' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT NT v6.0 (Bruker AXS, 2003)' _computing_molecular_graphics 'Mercury CSD 4.1.0' _computing_publication_material 'enCIFer Version 1.7.1' _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0433 _diffrn_reflns_av_unetI/netI 0.0278 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 10412 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.994 _diffrn_reflns_theta_min 2.049 _exptl_absorpt_coefficient_mu 2.451 _exptl_absorpt_correction_T_max 0.7468 _exptl_absorpt_correction_T_min 0.6694 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS 2016/2' _exptl_crystal_colour brown _exptl_crystal_density_diffrn 2.070 _exptl_crystal_description prizm _exptl_crystal_F_000 450 _exptl_crystal_size_max 0.153 _exptl_crystal_size_mid 0.148 _exptl_crystal_size_min 0.087 _refine_diff_density_max 0.485 _refine_diff_density_min -0.539 _refine_diff_density_rms 0.087 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.096 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 123 _refine_ls_number_reflns 1718 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.095 _refine_ls_R_factor_all 0.0362 _refine_ls_R_factor_gt 0.0277 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+0.6887P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0718 _refine_ls_wR_factor_ref 0.0761 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1416 _reflns_number_total 1718 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9dt03592c2.cif _cod_data_source_block mil15 _cod_database_code 7701393 _shelx_shelxl_version_number 2017/1 _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 mil15 in P2(1)/c 1.res created by SHELXL-2017/1 at 14:26:40 on 13-Aug-2019 CELL 0.71073 10.0734 5.3953 13.2485 90 99.316 90 ZERR 2 0.0006 0.0003 0.0007 0 0.003 0 LATT 1 SYMM -X,0.5+Y,0.5-Z SFAC C H Co Fe O P UNIT 20 36 2 2 16 4 DFIX 0.76 0.001 O3 H3A DFIX 0.76 0.001 O3 H3B L.S. 10 PLAN 20 TEMP 23 BOND $H CONF list 4 fmap 2 acta MERG 2 OMIT -2 56 WGHT 0.031800 0.688700 FVAR 0.59183 CO1 3 0.500000 0.000000 0.500000 10.50000 0.01061 0.00917 = 0.01555 -0.00005 0.00402 0.00034 FE1 4 0.000000 0.500000 0.500000 10.50000 0.01050 0.01392 = 0.01040 -0.00084 0.00216 0.00055 P1 6 0.334985 0.485384 0.541687 11.00000 0.01056 0.01150 = 0.01415 0.00043 0.00336 0.00004 O1 5 0.436375 0.688330 0.574844 11.00000 0.01335 0.01317 = 0.01919 0.00064 0.00421 -0.00234 O2 5 0.378173 0.223670 0.572640 11.00000 0.01619 0.01135 = 0.02095 0.00179 0.00865 0.00264 O3 5 0.342222 -0.042989 0.365764 11.00000 0.02083 0.01926 = 0.02079 0.00189 -0.00082 -0.00048 H3A 2 0.347288 -0.151378 0.329955 11.00000 0.04506 H3B 2 0.338778 0.065347 0.328774 11.00000 0.02990 O1W 5 0.639708 0.524270 0.730453 11.00000 0.02536 0.05667 = 0.01491 -0.00293 0.00082 0.00170 H1WA 2 0.578180 0.561375 0.698308 11.00000 0.04448 H1WB 2 0.628272 0.554181 0.785918 11.00000 0.05820 C5 1 0.183319 0.552189 0.589023 11.00000 0.01249 0.01451 = 0.01235 -0.00094 0.00145 0.00044 C4 1 0.112068 0.781540 0.573188 11.00000 0.01820 0.01230 = 0.01683 -0.00346 0.00073 0.00012 AFIX 43 H4 2 0.140930 0.922310 0.542503 11.00000 -1.20000 AFIX 0 C1 1 0.103201 0.388089 0.639168 11.00000 0.01423 0.01581 = 0.01245 0.00119 0.00052 -0.00105 AFIX 43 H1A 2 0.125317 0.226036 0.659122 11.00000 -1.20000 AFIX 0 C2 1 -0.015474 0.515016 0.653140 11.00000 0.01457 0.02727 = 0.01125 -0.00323 0.00367 -0.00028 AFIX 43 H2 2 -0.084826 0.450645 0.683752 11.00000 -1.20000 AFIX 0 C3 1 -0.010356 0.757454 0.612370 11.00000 0.01767 0.02225 = 0.01471 -0.00647 0.00098 0.00649 AFIX 43 H3 2 -0.075826 0.879322 0.611484 11.00000 -1.20000 AFIX 0 H1 2 0.305541 0.495775 0.437842 11.00000 0.01388 HKLF 4 REM mil15 in P2(1)/c REM R1 = 0.0277 for 1416 Fo > 4sig(Fo) and 0.0362 for all 1718 data REM 123 parameters refined using 2 restraints END WGHT 0.0318 0.6887 REM Highest difference peak 0.485, deepest hole -0.539, 1-sigma level 0.087 Q1 1 0.3637 0.3460 0.5770 11.00000 0.05 0.48 Q2 1 0.2523 0.5065 0.5674 11.00000 0.05 0.46 Q3 1 0.0991 0.4955 0.4844 11.00000 0.05 0.45 Q4 1 0.4026 0.5730 0.5798 11.00000 0.05 0.41 Q5 1 0.5049 0.7413 0.7437 11.00000 0.05 0.38 Q6 1 0.3379 0.2780 0.5256 11.00000 0.05 0.35 Q7 1 -0.0043 0.6479 0.4614 11.00000 0.05 0.32 Q8 1 0.3827 0.6770 0.5423 11.00000 0.05 0.32 Q9 1 0.4271 0.7234 0.6182 11.00000 0.05 0.31 Q10 1 0.1408 0.6487 0.5729 11.00000 0.05 0.31 Q11 1 0.4448 0.0582 0.4702 11.00000 0.05 0.31 Q12 1 0.4144 -0.0040 0.4196 11.00000 0.05 0.30 Q13 1 0.1402 0.4925 0.6204 11.00000 0.05 0.30 Q14 1 0.6122 0.3813 0.7621 11.00000 0.05 0.30 Q15 1 0.1596 0.6711 0.5960 11.00000 0.05 0.29 Q16 1 0.4780 0.6768 0.5633 11.00000 0.05 0.29 Q17 1 0.5350 0.1069 0.5243 11.00000 0.05 0.28 Q18 1 0.1582 0.5162 0.5437 11.00000 0.05 0.27 Q19 1 0.3948 0.2136 0.5417 11.00000 0.05 0.25 Q20 1 0.2770 0.4768 0.4646 11.00000 0.05 0.25 ; _shelx_res_checksum 42794 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 Co1 Co 0.500000 0.000000 0.500000 0.01157(12) Uani 1 2 d S . P Fe1 Fe 0.000000 0.500000 0.500000 0.01155(12) Uani 1 2 d S . P P1 P 0.33498(6) 0.48538(10) 0.54169(4) 0.01192(14) Uani 1 1 d . . . O1 O 0.43638(15) 0.6883(3) 0.57484(12) 0.0151(3) Uani 1 1 d . . . O2 O 0.37817(16) 0.2237(3) 0.57264(12) 0.0155(3) Uani 1 1 d . . . O3 O 0.34222(18) -0.0430(3) 0.36576(14) 0.0208(4) Uani 1 1 d D . . H3A H 0.347(3) -0.151(4) 0.3300(18) 0.045(11) Uiso 1 1 d D . . H3B H 0.339(3) 0.065(3) 0.3288(17) 0.030(9) Uiso 1 1 d D . . O1W O 0.6397(2) 0.5243(4) 0.73045(17) 0.0326(5) Uani 1 1 d . . . H1WA H 0.578(4) 0.561(7) 0.698(3) 0.044(12) Uiso 1 1 d . . . H1WB H 0.628(4) 0.554(7) 0.786(3) 0.058(13) Uiso 1 1 d . . . C5 C 0.1833(2) 0.5522(4) 0.58902(16) 0.0132(4) Uani 1 1 d . . . C4 C 0.1121(2) 0.7815(4) 0.57319(17) 0.0160(4) Uani 1 1 d . . . H4 H 0.140930 0.922310 0.542503 0.019 Uiso 1 1 calc R U . C1 C 0.1032(2) 0.3881(4) 0.63917(17) 0.0143(4) Uani 1 1 d . . . H1A H 0.125317 0.226036 0.659122 0.017 Uiso 1 1 calc R U . C2 C -0.0155(2) 0.5150(4) 0.65314(17) 0.0175(5) Uani 1 1 d . . . H2 H -0.084826 0.450645 0.683752 0.021 Uiso 1 1 calc R U . C3 C -0.0104(2) 0.7575(5) 0.61237(17) 0.0184(5) Uani 1 1 d . . . H3 H -0.075826 0.879322 0.611484 0.022 Uiso 1 1 calc R U . H1 H 0.306(3) 0.496(4) 0.438(2) 0.014(7) Uiso 1 1 d . . . 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 Co1 0.0106(2) 0.0092(2) 0.0156(2) -0.00005(15) 0.00402(15) 0.00034(15) Fe1 0.0105(2) 0.0139(2) 0.0104(2) -0.00084(17) 0.00216(16) 0.00055(17) P1 0.0106(3) 0.0115(3) 0.0142(3) 0.0004(2) 0.0034(2) 0.0000(2) O1 0.0133(7) 0.0132(7) 0.0192(8) 0.0006(6) 0.0042(6) -0.0023(6) O2 0.0162(7) 0.0113(7) 0.0209(8) 0.0018(6) 0.0087(6) 0.0026(6) O3 0.0208(9) 0.0193(9) 0.0208(9) 0.0019(8) -0.0008(7) -0.0005(7) O1W 0.0254(11) 0.0567(14) 0.0149(10) -0.0029(10) 0.0008(8) 0.0017(10) C5 0.0125(10) 0.0145(10) 0.0124(10) -0.0009(8) 0.0014(8) 0.0004(8) C4 0.0182(10) 0.0123(10) 0.0168(11) -0.0035(8) 0.0007(9) 0.0001(9) C1 0.0142(10) 0.0158(10) 0.0124(10) 0.0012(8) 0.0005(8) -0.0010(9) C2 0.0146(10) 0.0273(12) 0.0112(10) -0.0032(9) 0.0037(8) -0.0003(9) C3 0.0177(11) 0.0222(12) 0.0147(11) -0.0065(9) 0.0010(9) 0.0065(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' Co Co 0.3494 0.9721 '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' 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' 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 O2 Co1 O2 180.00(9) 3_656 . O2 Co1 O1 89.89(6) 3_656 3_666 O2 Co1 O1 90.11(6) . 3_666 O2 Co1 O1 90.11(6) 3_656 1_545 O2 Co1 O1 89.89(6) . 1_545 O1 Co1 O1 180.0 3_666 1_545 O2 Co1 O3 88.15(7) 3_656 . O2 Co1 O3 91.85(7) . . O1 Co1 O3 86.48(6) 3_666 . O1 Co1 O3 93.52(6) 1_545 . O2 Co1 O3 91.85(7) 3_656 3_656 O2 Co1 O3 88.15(7) . 3_656 O1 Co1 O3 93.53(6) 3_666 3_656 O1 Co1 O3 86.47(6) 1_545 3_656 O3 Co1 O3 180.0 . 3_656 C4 Fe1 C4 180.0 . 3_566 C4 Fe1 C5 139.05(9) . 3_566 C4 Fe1 C5 40.95(9) 3_566 3_566 C4 Fe1 C5 40.95(9) . . C4 Fe1 C5 139.05(9) 3_566 . C5 Fe1 C5 180.0 3_566 . C4 Fe1 C3 40.58(9) . . C4 Fe1 C3 139.42(9) 3_566 . C5 Fe1 C3 111.40(9) 3_566 . C5 Fe1 C3 68.60(9) . . C4 Fe1 C3 139.42(9) . 3_566 C4 Fe1 C3 40.58(9) 3_566 3_566 C5 Fe1 C3 68.60(9) 3_566 3_566 C5 Fe1 C3 111.40(9) . 3_566 C3 Fe1 C3 180.0 . 3_566 C4 Fe1 C1 68.41(9) . . C4 Fe1 C1 111.59(9) 3_566 . C5 Fe1 C1 139.11(9) 3_566 . C5 Fe1 C1 40.89(9) . . C3 Fe1 C1 68.01(9) . . C3 Fe1 C1 111.99(9) 3_566 . C4 Fe1 C1 111.59(9) . 3_566 C4 Fe1 C1 68.41(9) 3_566 3_566 C5 Fe1 C1 40.89(9) 3_566 3_566 C5 Fe1 C1 139.11(9) . 3_566 C3 Fe1 C1 111.99(9) . 3_566 C3 Fe1 C1 68.01(9) 3_566 3_566 C1 Fe1 C1 180.0 . 3_566 C4 Fe1 C2 111.88(9) . 3_566 C4 Fe1 C2 68.12(9) 3_566 3_566 C5 Fe1 C2 68.39(9) 3_566 3_566 C5 Fe1 C2 111.61(9) . 3_566 C3 Fe1 C2 139.62(9) . 3_566 C3 Fe1 C2 40.38(9) 3_566 3_566 C1 Fe1 C2 139.78(9) . 3_566 C1 Fe1 C2 40.23(9) 3_566 3_566 C4 Fe1 C2 68.12(9) . . C4 Fe1 C2 111.88(9) 3_566 . C5 Fe1 C2 111.61(9) 3_566 . C5 Fe1 C2 68.39(9) . . C3 Fe1 C2 40.38(9) . . C3 Fe1 C2 139.62(9) 3_566 . C1 Fe1 C2 40.23(9) . . C1 Fe1 C2 139.77(9) 3_566 . C2 Fe1 C2 180.00(12) 3_566 . O1 P1 O2 116.44(9) . . O1 P1 C5 109.19(10) . . O2 P1 C5 108.59(10) . . O1 P1 H1 106.9(10) . . O2 P1 H1 108.6(9) . . C5 P1 H1 106.8(11) . . P1 O1 Co1 133.18(10) . 1_565 P1 O2 Co1 125.77(9) . . Co1 O3 H3A 118(3) . . Co1 O3 H3B 113(2) . . H3A O3 H3B 101(3) . . H1WA O1W H1WB 105(4) . . C4 C5 C1 107.23(19) . . C4 C5 P1 124.27(17) . . C1 C5 P1 128.22(17) . . C4 C5 Fe1 69.45(12) . . C1 C5 Fe1 70.00(12) . . P1 C5 Fe1 121.05(11) . . C3 C4 C5 108.2(2) . . C3 C4 Fe1 70.07(13) . . C5 C4 Fe1 69.60(13) . . C3 C4 H4 125.9 . . C5 C4 H4 125.9 . . Fe1 C4 H4 126.0 . . C2 C1 C5 108.2(2) . . C2 C1 Fe1 70.12(13) . . C5 C1 Fe1 69.11(12) . . C2 C1 H1A 125.9 . . C5 C1 H1A 125.9 . . Fe1 C1 H1A 126.5 . . C1 C2 C3 108.2(2) . . C1 C2 Fe1 69.65(13) . . C3 C2 Fe1 69.42(13) . . C1 C2 H2 125.9 . . C3 C2 H2 125.9 . . Fe1 C2 H2 126.6 . . C2 C3 C4 108.1(2) . . C2 C3 Fe1 70.20(13) . . C4 C3 Fe1 69.34(13) . . C2 C3 H3 125.9 . . C4 C3 H3 125.9 . . Fe1 C3 H3 126.1 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Co1 O2 2.0666(15) 3_656 Co1 O2 2.0666(15) . Co1 O1 2.1041(15) 3_666 Co1 O1 2.1041(15) 1_545 Co1 O3 2.1972(18) . Co1 O3 2.1972(18) 3_656 Fe1 C4 2.041(2) . Fe1 C4 2.041(2) 3_566 Fe1 C5 2.043(2) 3_566 Fe1 C5 2.043(2) . Fe1 C3 2.051(2) . Fe1 C3 2.051(2) 3_566 Fe1 C1 2.055(2) . Fe1 C1 2.055(2) 3_566 Fe1 C2 2.061(2) 3_566 Fe1 C2 2.061(2) . P1 O1 1.5132(16) . P1 O2 1.5144(16) . P1 C5 1.780(2) . P1 H1 1.36(3) . O3 H3A 0.7599(10) . O3 H3B 0.7599(10) . O1W H1WA 0.72(4) . O1W H1WB 0.78(4) . C5 C4 1.429(3) . C5 C1 1.432(3) . C4 C3 1.419(3) . C4 H4 0.9300 . C1 C2 1.416(3) . C1 H1A 0.9300 . C2 C3 1.419(3) . C2 H2 0.9300 . C3 H3 0.9300 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_4 O2 P1 O1 Co1 136.29(12) 1_565 C5 P1 O1 Co1 -100.34(14) 1_565 O1 P1 O2 Co1 -79.98(13) . C5 P1 O2 Co1 156.33(11) . O1 P1 C5 C4 53.0(2) . O2 P1 C5 C4 -179.09(18) . O1 P1 C5 C1 -133.8(2) . O2 P1 C5 C1 -5.9(2) . O1 P1 C5 Fe1 138.09(12) . O2 P1 C5 Fe1 -93.99(14) . C1 C5 C4 C3 -0.4(2) . P1 C5 C4 C3 173.94(16) . Fe1 C5 C4 C3 59.65(15) . C1 C5 C4 Fe1 -60.09(15) . P1 C5 C4 Fe1 114.28(17) . C4 C5 C1 C2 0.3(2) . P1 C5 C1 C2 -173.74(17) . Fe1 C5 C1 C2 -59.41(15) . C4 C5 C1 Fe1 59.74(15) . P1 C5 C1 Fe1 -114.34(18) . C5 C1 C2 C3 -0.1(3) . Fe1 C1 C2 C3 -58.89(15) . C5 C1 C2 Fe1 58.77(15) . C1 C2 C3 C4 -0.2(3) . Fe1 C2 C3 C4 -59.19(15) . C1 C2 C3 Fe1 59.03(15) . C5 C4 C3 C2 0.4(3) . Fe1 C4 C3 C2 59.73(16) . C5 C4 C3 Fe1 -59.36(15) .