#------------------------------------------------------------------------------ #$Date: 2021-10-14 11:48:46 +0300 (Thu, 14 Oct 2021) $ #$Revision: 269946 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564918.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_1564918 loop_ _publ_author_name 'Lopez, Valerie' 'Minichelli, Julian' 'Case, Derek' 'Ruhlandt, Karin' 'Doyle, Robert P.' 'Zubieta, Jon' _publ_section_title ; Hydrothermal synthesis and structure of a two-dimensional Fe(III)-organodiphosphonate compound, [Fe(O3PCH2C6H4CH2PO3H)(H2O)], and an Expansion of the Harris Notation ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119518 _journal_paper_doi 10.1016/j.ica.2020.119518 _journal_volume 506 _journal_year 2020 _chemical_formula_moiety 'C8 H11 Fe O7 P2' _chemical_formula_sum 'C8 H11 Fe N0 O7 P2' _chemical_formula_weight 336.96 _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' _atom_sites_solution_hydrogens difmap _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 107.985(7) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.965(2) _cell_length_b 9.3876(16) _cell_length_c 9.9875(18) _cell_measurement_reflns_used 2595 _cell_measurement_temperature 95(2) _cell_measurement_theta_max 32.38 _cell_measurement_theta_min 2.73 _cell_volume 1156.2(3) _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-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 95(2) _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.984 _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 0.1343 _diffrn_reflns_av_unetI/netI 0.1064 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.984 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 24192 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 33.300 _diffrn_reflns_theta_min 2.727 _exptl_absorpt_coefficient_mu 1.604 _exptl_absorpt_correction_T_max 0.747 _exptl_absorpt_correction_T_min 0.548 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.936 _exptl_crystal_description block _exptl_crystal_F_000 684 _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _refine_diff_density_max 1.242 _refine_diff_density_min -1.382 _refine_diff_density_rms 0.155 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 207 _refine_ls_number_reflns 4394 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.006 _refine_ls_R_factor_all 0.1088 _refine_ls_R_factor_gt 0.0533 _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^)+(0.0533P)^2^+0.2459P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1053 _refine_ls_wR_factor_ref 0.1252 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 2797 _reflns_number_total 4394 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-506-119518.cif _cod_data_source_block P21_c_a _cod_original_cell_volume 1156.2(4) _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1564918 _shelx_shelxl_version_number 2016/6 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _exptl_absorpt_special_details SADABS _shelx_res_file ; TITL P21_c_a.res in P2(1)/c P21_c_a.res created by SHELXL-2016/6 at 21:10:52 on 13-Oct-2019 CELL 0.71073 12.9654 9.3876 9.9875 90.000 107.985 90.000 ZERR 4.000 0.0024 0.0016 0.0018 0.000 0.007 0.000 LATT 1 SYMM -X, 1/2+Y, 1/2-Z SFAC C H Fe N O P UNIT 32 44 4 0 28 8 REM Old TITL P21_c in P2(1)/c REM SHELXT solution in P2(1)/c REM R1 0.091, Rweak 0.004, Alpha 0.044, Orientation as input REM Formula found by SHELXT: C8 Fe O7 P2 L.S. 40 ACTA HTAB EQIV $1 -x+1, -y, -z+1 HTAB O7 O2_$1 EQIV $4 x, -y+1/2, z-1/2 HTAB O7 O1_$4 EQIV $3 x, -y+1/2, z+1/2 HTAB O6 O3_$3 CONF BOND $H FMAP 2 PLAN 20 TEMP -178.000 WGHT 0.053300 0.245900 FVAR 0.53696 FE1 3 0.522955 0.143215 0.325605 11.00000 0.01595 0.00453 = 0.00871 0.00048 0.00552 0.00009 P1 6 0.397456 0.163220 0.556993 11.00000 0.01457 0.00416 = 0.00880 -0.00014 0.00463 0.00041 P2 6 0.313093 0.598251 0.693964 11.00000 0.01470 0.00636 = 0.01253 0.00133 0.00525 0.00024 O3 5 0.379604 0.001323 0.550714 11.00000 0.01749 0.00651 = 0.01032 0.00014 0.00384 0.00042 O5 5 0.398258 0.485917 0.750122 11.00000 0.01531 0.00909 = 0.01695 0.00219 0.00350 -0.00019 O4 5 0.350837 0.729233 0.634073 11.00000 0.01635 0.00881 = 0.01966 0.00555 0.00506 -0.00080 O1 5 0.481827 0.210752 0.487835 11.00000 0.01701 0.00859 = 0.01008 -0.00033 0.00520 -0.00056 O2 5 0.430217 0.209449 0.709926 11.00000 0.01815 0.00852 = 0.01042 -0.00291 0.00563 -0.00160 O6 5 0.263380 0.641625 0.813522 11.00000 0.02289 0.01579 = 0.01588 0.00238 0.00860 0.00367 O7 5 0.577649 0.058785 0.159585 11.00000 0.03275 0.01532 = 0.01824 0.00323 0.01314 0.00966 C2 1 0.189342 0.258676 0.538094 11.00000 0.01123 0.01109 = 0.01376 0.00120 0.00384 0.00003 C1 1 0.272751 0.250472 0.461090 11.00000 0.01686 0.01002 = 0.01287 0.00191 0.00433 0.00185 C7 1 0.155013 0.389471 0.579711 11.00000 0.01438 0.01100 = 0.01068 -0.00061 0.00226 0.00089 C3 1 0.142744 0.132336 0.566642 11.00000 0.02035 0.01165 = 0.01969 -0.00131 0.00639 -0.00154 C8 1 0.200112 0.531078 0.553595 11.00000 0.01858 0.01110 = 0.01336 0.00019 0.00597 0.00117 C6 1 0.074617 0.387598 0.646745 11.00000 0.01753 0.01531 = 0.01730 -0.00106 0.00555 0.00175 C5 1 0.028974 0.262071 0.675024 11.00000 0.01752 0.02022 = 0.02038 0.00080 0.00810 0.00002 C4 1 0.063975 0.133585 0.634824 11.00000 0.02047 0.01711 = 0.02311 -0.00286 0.00876 -0.00587 H1 2 0.162063 0.049155 0.537907 11.00000 0.00916 H2 2 0.030869 0.050825 0.657022 11.00000 0.02467 H3 2 -0.036971 0.260952 0.721304 11.00000 0.03600 H4 2 0.050252 0.481063 0.672902 11.00000 0.01178 H7 2 0.221926 0.531725 0.465333 11.00000 0.01364 H8 2 0.147010 0.607457 0.539576 11.00000 0.02405 H5 2 0.292689 0.349107 0.432746 11.00000 0.02076 H6 2 0.244258 0.202908 0.369734 11.00000 0.02452 H10 2 0.573707 -0.019714 0.166787 11.00000 0.05905 H9 2 0.545844 0.097552 0.093580 11.00000 0.05625 H11 2 0.298955 0.609858 0.889616 11.00000 0.02600 HKLF 4 REM P21_c_a.res in P2(1)/c REM R1 = 0.0533 for 2797 Fo > 4sig(Fo) and 0.1088 for all 4394 data REM 207 parameters refined using 0 restraints END WGHT 0.0529 0.2871 REM Instructions for potential hydrogen bonds HTAB O7 O2_$1 HTAB O7 O1_$4 HTAB O6 O3_$3 REM Highest difference peak 1.242, deepest hole -1.382, 1-sigma level 0.155 Q1 1 0.5952 0.1477 0.3623 11.00000 0.05 1.24 Q2 1 0.4574 0.1447 0.3017 11.00000 0.05 1.19 Q3 1 0.4634 0.1676 0.5672 11.00000 0.05 0.93 Q4 1 0.3264 0.1706 0.5199 11.00000 0.05 0.91 Q5 1 0.3799 0.5968 0.7278 11.00000 0.05 0.68 Q6 1 0.3008 0.8003 0.6788 11.00000 0.05 0.67 Q7 1 0.5264 0.1881 0.3839 11.00000 0.05 0.66 Q8 1 0.2277 0.2807 0.5028 11.00000 0.05 0.65 Q9 1 0.4746 0.4621 0.7701 11.00000 0.05 0.62 Q10 1 0.3997 0.1997 0.6137 11.00000 0.05 0.59 Q11 1 0.1031 0.1397 0.6014 11.00000 0.05 0.56 Q12 1 0.4098 0.4810 0.8641 11.00000 0.05 0.56 Q13 1 0.5374 0.1032 0.2493 11.00000 0.05 0.54 Q14 1 0.2373 0.5820 0.6396 11.00000 0.05 0.54 Q15 1 0.1320 0.3994 0.6472 11.00000 0.05 0.53 Q16 1 0.3943 0.6016 0.6216 11.00000 0.05 0.53 Q17 1 0.1100 -0.0412 0.5729 11.00000 0.05 0.52 Q18 1 0.3634 0.7825 0.7069 11.00000 0.05 0.52 Q19 1 0.4420 0.5024 0.7502 11.00000 0.05 0.51 Q20 1 0.3502 0.2027 0.6841 11.00000 0.05 0.50 ; _shelx_res_checksum 82024 _shelx_hkl_file ; 0 0 -2 301.87 29.00 0 0 -3 2.70 12.20 0 0 -4 14.10 12.70 0 0 -5 -11.60 14.00 0 0 5 5.00 16.20 0 0 5 36.50 20.80 0 0 6 1548.25 131.09 0 0 6 1628.14 126.09 0 0 6 1957.60 126.79 0 0 6 1686.23 127.79 0 0 7 13.90 18.90 0 0 7 9.90 18.90 0 0 7 -7.30 25.50 0 0 7 -33.00 14.60 0 0 8 2828.62 214.68 0 0 8 2726.53 207.08 0 0 8 2704.93 209.18 0 0 8 3006.40 208.08 0 0 9 9.10 24.50 0 0 9 54.59 25.60 0 0 9 -3.30 20.30 0 0 10 210.58 37.70 0 0 10 242.58 32.50 0 0 11 42.60 32.30 0 0 11 45.70 25.40 0 0 12 19.50 36.80 0 0 12 12.10 26.50 0 0 13 40.30 40.30 0 0 13 -24.40 27.70 0 0 14 104.69 44.00 0 0 14 72.79 33.00 0 1 -1 465.75 37.60 0 1 5 58.99 18.50 0 1 5 38.30 20.20 0 -1 -5 28.80 18.10 0 -1 5 51.09 16.90 0 1 6 74.99 19.20 0 1 6 65.29 16.80 0 1 6 89.19 23.90 0 1 6 47.20 14.90 0 -1 6 94.99 17.20 0 -1 6 79.49 9.90 0 -1 -6 63.49 20.20 0 -1 6 94.09 20.10 0 1 7 8.00 17.80 0 1 7 18.90 15.80 0 1 7 -4.00 25.50 0 1 7 -29.00 17.40 0 -1 7 19.50 20.40 0 -1 -7 29.60 20.00 0 -1 7 2.20 16.10 0 1 8 178.78 26.60 0 1 8 146.89 24.00 0 1 8 150.18 37.10 0 1 8 136.39 25.90 0 -1 8 158.68 24.60 0 -1 8 160.68 29.60 0 1 9 244.68 34.30 0 1 9 259.17 48.50 0 1 9 223.78 29.80 0 1 9 285.07 33.60 0 -1 9 246.68 35.70 0 -1 9 197.38 29.70 0 1 10 -27.80 25.50 0 1 10 12.50 27.60 0 1 10 26.40 22.30 0 1 10 31.20 47.90 0 -1 10 -15.60 28.80 0 -1 10 1.10 22.00 0 1 11 -22.50 29.80 0 1 11 3.60 31.70 0 1 11 -20.80 23.50 0 -1 11 -52.89 31.60 0 -1 11 51.09 25.30 0 1 12 368.46 50.09 0 1 12 358.26 44.70 0 -1 12 419.46 46.30 0 -1 12 406.86 54.19 0 1 13 60.69 40.40 0 -1 13 25.90 38.60 0 -1 13 -13.10 28.50 0 1 14 -37.90 41.30 0 -1 14 66.39 31.90 0 -1 14 52.99 41.30 0 2 1 -13.60 13.60 0 2 1 1.60 14.40 0 -2 1 -0.60 12.50 0 -2 1 10.00 14.30 0 2 2 229.48 22.50 0 2 2 269.37 25.60 0 2 -2 222.78 23.60 0 2 5 1474.75 123.69 0 2 5 1710.93 119.59 0 -2 5 1657.03 121.69 0 2 6 317.37 38.10 0 2 6 351.96 33.20 0 2 6 350.46 35.40 0 2 6 306.47 31.40 0 -2 6 366.56 39.20 0 2 7 31.80 16.20 0 2 7 15.90 18.10 0 2 7 19.20 27.10 0 2 7 53.19 18.70 0 -2 7 11.90 17.00 0 -2 -7 54.59 24.30 0 -2 7 35.60 11.20 0 -2 7 16.30 20.80 0 2 8 17.90 20.70 0 2 8 6.60 32.00 0 2 8 12.70 17.40 0 2 8 -7.20 20.70 0 -2 8 28.90 23.70 0 -2 8 12.00 10.80 0 -2 -8 58.49 26.60 0 -2 8 -4.90 19.40 0 2 9 79.99 25.20 0 2 9 33.70 42.10 0 2 9 62.19 25.20 0 2 9 94.89 22.50 0 -2 9 124.59 24.50 0 -2 9 58.79 12.80 0 -2 9 56.89 29.20 0 2 10 33.60 25.50 0 2 10 26.40 21.40 0 2 10 -27.50 48.20 0 2 10 -5.10 26.70 0 -2 10 14.60 22.40 0 -2 10 -8.90 30.90 0 -2 10 -9.00 11.40 0 2 11 197.58 36.80 0 2 11 130.89 60.79 0 2 11 176.08 36.10 0 -2 11 141.79 39.60 0 -2 11 176.68 31.50 0 2 12 12.70 32.80 0 2 12 37.30 33.40 0 -2 12 -13.90 36.10 0 -2 12 -5.30 26.70 0 2 13 745.13 76.69 0 -2 13 740.33 74.19 0 -2 13 751.32 84.59 0 2 14 -20.20 42.00 0 -2 14 6.40 30.30 0 -2 14 10.10 41.20 0 3 1 2724.53 195.18 0 -3 1 2632.84 194.48 0 3 2 82.89 16.80 0 3 2 67.79 16.90 0 3 2 82.89 15.70 0 -3 2 108.49 15.60 0 -3 2 80.49 14.90 0 3 3 1171.78 92.49 0 3 -3 1224.38 91.19 0 3 3 1225.78 91.79 0 -3 3 1272.67 90.69 0 -3 4 1398.36 105.79 0 3 5 875.51 67.59 0 -3 5 874.01 71.19 0 3 6 700.53 64.99 0 3 6 868.61 64.59 0 3 6 777.92 75.79 0 -3 6 898.71 69.29 0 3 7 30.40 18.50 0 3 7 -16.30 18.00 0 3 7 2.20 26.80 0 -3 7 28.90 23.10 0 3 8 9.40 21.10 0 3 8 53.59 34.40 0 3 8 59.79 23.80 0 -3 -8 21.40 28.30 0 -3 8 30.70 26.60 0 -3 8 51.29 20.30 0 -3 8 57.79 15.30 0 3 9 660.73 64.69 0 3 9 599.54 64.29 0 3 9 594.94 82.29 0 -3 9 675.73 62.29 0 -3 9 759.92 56.09 0 -3 9 780.32 71.59 0 3 10 154.28 32.40 0 3 10 138.69 53.39 0 3 10 96.49 28.70 0 -3 10 129.29 35.30 0 -3 10 160.28 20.20 0 -3 10 159.88 28.90 0 3 11 68.19 60.19 0 3 11 56.19 30.70 0 3 11 56.69 30.90 0 -3 11 50.89 34.60 0 -3 11 72.59 27.20 0 -3 11 78.49 16.30 0 3 12 148.99 38.60 0 3 12 203.78 83.69 0 3 12 99.19 36.80 0 -3 12 186.08 41.30 0 -3 12 158.88 21.80 0 -3 12 241.48 34.80 0 3 13 -47.20 34.20 0 3 13 1.60 37.70 0 -3 13 -5.40 27.80 0 -3 13 42.10 38.80 0 -3 14 107.09 41.60 0 -3 14 62.79 32.10 0 4 1 48.90 19.30 0 4 1 -3.00 19.00 0 -4 1 70.29 15.40 0 4 2 1155.68 85.89 0 4 2 1084.99 86.69 0 4 2 1049.99 86.69 0 4 2 1131.59 84.99 0 -4 2 1161.98 84.89 0 4 3 188.58 23.20 0 4 3 221.18 31.20 0 4 3 194.58 24.20 0 4 3 209.48 24.50 0 -4 3 230.28 27.30 0 -4 3 197.08 20.90 0 -4 3 195.78 22.10 0 4 -4 1155.58 88.49 0 4 4 1117.39 88.59 0 4 4 1162.48 90.79 0 4 4 1197.78 89.39 0 4 4 1194.28 95.59 0 -4 4 1194.08 88.19 0 -4 4 1206.78 91.39 0 -4 4 1241.28 92.99 0 -4 4 1185.78 89.39 0 4 5 165.48 26.10 0 4 5 205.28 32.20 0 4 5 202.48 23.90 0 4 5 225.88 23.40 0 -4 5 250.57 28.10 0 -4 5 234.48 27.30 0 4 6 520.95 50.59 0 4 6 594.14 50.49 0 4 6 623.04 61.39 0 -4 6 607.34 55.39 0 -4 6 589.24 55.99 0 4 7 204.08 38.60 0 4 7 176.68 26.50 0 4 7 175.78 26.40 0 -4 7 212.18 30.80 0 4 8 1259.57 107.99 0 4 8 1129.69 94.39 0 4 8 1059.79 93.99 0 -4 8 1334.97 99.79 0 4 9 87.19 28.60 0 4 9 34.50 44.70 0 4 9 52.09 24.80 0 -4 9 50.79 30.10 0 -4 9 31.20 22.80 0 -4 -9 73.69 33.60 0 -4 9 114.69 19.80 0 4 10 26.60 26.60 0 4 10 32.20 54.89 0 4 10 131.19 32.30 0 -4 10 129.99 20.70 0 -4 10 94.79 33.90 0 -4 10 112.79 27.60 0 4 11 75.79 33.20 0 -4 11 75.59 19.20 0 -4 11 113.99 28.80 0 -4 11 65.49 35.60 0 4 12 159.18 38.90 0 -4 12 180.78 23.90 0 -4 12 116.69 40.20 0 -4 12 160.78 33.20 0 4 13 153.58 41.30 0 -4 13 152.88 24.50 0 -4 13 163.38 42.70 0 -4 13 239.68 37.10 0 4 14 47.20 39.80 0 -4 14 -43.90 38.80 0 -4 14 53.29 32.50 0 5 0 -27.20 17.30 0 5 0 -10.80 26.90 0 -5 0 -32.20 21.30 0 -5 0 -20.40 14.70 0 5 1 757.92 59.69 0 5 -1 690.13 59.89 0 5 1 662.43 53.19 0 5 1 702.23 66.49 0 5 1 664.23 58.19 0 -5 1 689.33 56.19 0 -5 1 623.54 61.99 0 -5 1 754.42 55.19 0 -5 -1 611.54 55.39 0 5 2 36.70 18.30 0 5 2 -4.60 19.00 0 5 2 28.90 19.90 0 5 2 1.10 16.20 0 5 2 -15.30 25.90 0 -5 2 4.50 12.60 0 -5 2 20.00 21.10 0 5 3 11.30 26.80 0 5 3 41.00 19.00 0 5 3 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64.09 -18 -2 10 32.30 62.29 -18 2 9 70.79 65.39 -18 2 9 207.68 50.39 -18 -2 9 198.68 47.00 -18 -2 9 93.49 60.79 -18 2 8 29.90 45.60 -18 2 8 27.00 60.59 -18 -2 8 44.50 57.59 -18 -2 8 -70.99 41.20 -18 2 7 63.69 61.49 18 2 -7 103.19 38.10 -18 2 7 133.49 47.90 -18 -2 7 91.49 44.70 18 -2 -7 45.10 37.60 -18 -2 7 105.29 59.39 -18 2 6 1.00 59.29 -18 2 6 -31.70 44.70 18 2 -6 -59.09 36.60 -18 -2 6 52.39 43.50 18 -2 -6 -45.80 36.20 -18 -2 6 -11.10 55.69 -18 -2 6 -24.30 43.70 18 2 -5 6.80 35.30 -18 2 5 10.30 62.39 -18 2 5 -1.00 44.30 -18 -2 5 -46.80 56.79 -18 -2 5 70.49 44.30 18 -2 -5 9.40 35.50 -18 -2 5 20.20 43.10 18 2 -4 50.49 33.40 -18 2 4 35.50 69.59 -18 -2 4 41.50 65.09 -18 -2 4 101.29 44.50 18 -2 -4 50.99 35.30 18 2 -3 8.10 30.00 -18 2 3 -20.70 72.89 -18 -2 3 57.39 70.79 -18 -2 3 14.80 42.40 18 -2 -3 -47.00 29.70 -18 2 2 44.10 32.80 -18 2 2 123.39 77.59 18 2 -2 56.59 31.00 -18 -2 2 23.00 35.10 -18 -2 2 38.00 71.89 18 -2 -2 106.09 33.10 -18 2 1 -21.10 32.80 18 2 -1 -133.89 73.79 18 2 -1 18.30 31.60 -18 -2 1 8.90 36.30 18 -2 -1 137.29 76.09 18 -2 -1 -73.69 29.00 -18 2 0 -23.00 34.50 18 2 0 105.79 80.09 18 -2 0 9.00 72.69 -18 -2 0 -40.20 36.70 -18 2 -1 118.99 40.40 18 2 1 61.39 77.79 18 -2 1 167.48 76.09 -18 -2 -1 43.90 39.00 -18 3 9 261.17 52.39 -18 3 9 14.80 64.29 -18 -3 9 84.69 44.00 -18 -3 9 25.40 59.59 -18 3 8 24.30 48.50 -18 3 8 20.60 62.39 -18 -3 8 29.30 43.60 -18 -3 8 63.79 57.89 -18 3 7 97.89 48.40 18 3 -7 -15.20 37.30 -18 3 7 19.70 61.29 18 -3 -7 -1.90 37.30 -18 -3 7 -23.50 55.99 -18 -3 7 92.69 44.00 18 3 -6 -7.20 37.20 -18 3 6 17.30 46.10 -18 3 6 -2.70 60.69 -18 -3 6 21.50 43.10 18 -3 -6 -13.90 36.70 -18 -3 6 -37.90 56.69 18 3 -5 54.89 35.90 -18 3 5 -30.70 64.19 -18 3 5 12.20 44.10 -18 -3 5 42.90 44.50 18 -3 -5 -14.30 35.70 -18 -3 5 -10.00 44.30 -18 -3 5 -54.39 59.49 18 3 -4 3.90 34.70 -18 3 4 -45.90 69.89 -18 -3 4 14.50 42.80 18 -3 -4 -29.70 32.70 -18 -3 4 92.79 68.69 18 3 -3 112.39 33.00 -18 3 3 94.69 76.49 -18 -3 3 174.98 47.30 -18 -3 3 41.80 72.49 18 -3 -3 78.89 33.40 -18 3 2 79.89 80.19 18 3 -2 176.18 34.80 -18 3 2 201.68 37.30 -18 -3 2 178.28 78.89 -18 -3 2 167.78 38.80 18 -3 -2 147.09 34.90 -18 3 1 -21.30 33.80 18 3 -1 -12.50 78.09 18 3 -1 14.70 31.20 18 3 -1 -50.09 77.29 -18 -3 1 12.00 36.80 18 -3 -1 -16.40 30.20 18 -3 -1 -37.40 75.89 -18 3 0 125.89 38.00 18 3 0 309.87 85.69 18 3 0 119.59 81.69 -18 -3 0 178.38 41.70 18 -3 0 291.37 84.19 18 3 1 -86.69 76.49 -18 3 -1 1.30 35.20 18 -3 1 -81.69 76.69 -18 -3 -1 12.00 38.20 -18 4 9 23.10 47.10 -18 4 9 12.60 65.59 -18 -4 9 40.10 59.79 -18 -4 9 -15.70 44.50 -18 4 8 107.99 66.79 -18 4 8 29.00 48.50 18 -4 -8 60.49 40.00 -18 -4 8 15.00 59.39 -18 -4 8 45.40 45.80 -18 4 7 202.58 51.79 -18 4 7 55.99 62.99 18 4 -7 79.59 41.60 18 -4 -7 164.28 41.70 -18 -4 7 90.29 47.50 -18 -4 7 190.48 61.79 -18 4 6 -18.40 62.19 -18 4 6 131.39 50.19 18 4 -6 78.99 38.80 -18 -4 6 84.59 45.40 18 -4 -6 57.59 39.90 -18 -4 6 82.59 62.19 -18 4 5 -54.29 64.79 -18 4 5 -32.60 46.40 18 4 -5 -44.30 35.70 -18 -4 5 -4.00 43.70 18 -4 -5 -12.60 36.70 -18 -4 5 -58.59 61.89 -18 4 4 -3.60 71.79 18 4 -4 5.00 33.80 18 -4 -4 9.00 34.60 -18 -4 4 -2.10 67.29 -18 -4 4 15.30 59.99 -18 4 3 58.49 76.29 18 4 -3 30.80 32.30 18 -4 -3 92.99 33.90 -18 -4 3 -4.00 44.20 -18 -4 3 21.50 72.49 -18 4 2 -21.00 32.30 -18 4 2 68.39 80.89 18 4 -2 11.40 31.10 18 -4 -2 30.60 32.50 -18 -4 2 -23.40 74.89 18 4 -1 13.90 32.30 -18 4 1 -29.30 34.30 18 4 -1 -36.40 76.09 18 4 -1 -60.09 75.49 -18 -4 1 -8.80 38.00 18 -4 -1 -84.89 74.89 18 4 0 15.80 78.29 18 4 0 189.28 80.49 -18 4 0 55.09 36.50 18 -4 0 -41.60 75.49 -18 -4 0 18.70 38.50 -18 5 8 300.57 59.69 -18 -5 8 369.16 55.59 18 -5 -8 210.58 47.00 -18 5 7 70.19 50.79 -18 5 7 8.30 65.49 18 5 -7 22.30 39.60 -18 -5 7 5.80 57.09 18 -5 -7 26.80 39.80 -18 -5 7 -5.10 46.30 18 5 -6 -27.40 37.40 -18 5 6 -36.90 66.09 -18 5 6 77.99 50.89 -18 -5 6 -76.39 57.09 -18 -5 6 -30.30 45.90 18 -5 -6 -65.79 38.90 -18 5 5 70.19 73.89 18 5 -5 4.50 37.30 -18 5 5 -5.20 71.39 -18 -5 5 80.39 47.30 -18 -5 5 67.99 63.59 18 -5 -5 -4.50 36.50 18 5 -4 -15.10 33.50 -18 5 4 -80.29 75.39 18 -5 -4 -1.30 33.70 -18 -5 4 6.00 70.29 -18 5 3 82.79 81.99 18 5 -3 37.90 33.60 -18 -5 3 2.80 75.29 18 -5 -3 49.30 33.50 18 5 -2 136.49 34.70 -18 5 2 63.89 34.30 -18 5 2 256.57 96.99 18 -5 -2 166.68 35.50 -18 -5 2 -0.10 79.99 -18 -5 2 111.99 37.30 18 5 -1 85.09 86.09 -18 5 1 -7.70 34.20 18 5 -1 -7.20 32.70 -18 -5 1 2.30 37.90 18 -5 -1 204.38 82.09 18 -5 -1 36.40 33.10 -18 6 6 68.89 51.39 -18 -6 6 35.30 48.00 18 6 -5 127.19 40.50 -18 6 5 40.80 77.79 18 -6 -5 30.60 37.70 -18 -6 5 87.39 69.09 -18 6 4 -198.38 78.09 18 6 -4 34.30 34.50 -18 -6 4 -162.38 70.79 18 -6 -4 89.59 35.10 18 6 -3 -1.40 34.10 -18 6 3 -34.20 84.69 18 -6 -3 40.20 33.40 -18 -6 3 104.59 76.49 -19 0 9 70.59 47.70 -19 0 8 116.49 67.39 19 0 -8 220.28 42.70 -19 0 8 199.48 50.69 19 0 -7 -26.20 36.10 -19 0 7 12.70 44.90 -19 0 7 77.39 64.19 -19 0 6 91.69 48.70 -19 0 6 127.99 65.49 19 0 -6 96.39 38.30 -19 0 5 24.70 47.60 19 0 -5 72.09 36.10 -19 0 5 23.60 66.79 19 0 -4 101.29 35.00 -19 0 4 66.89 74.99 -19 0 3 -151.38 73.69 19 0 -3 -50.39 31.10 -19 0 2 148.49 36.60 19 0 -2 182.08 37.70 -19 0 2 208.68 88.59 -19 0 1 -66.69 36.00 19 0 -1 -200.88 74.49 19 0 -1 1.70 32.80 19 0 0 281.07 85.59 -19 1 8 316.67 57.19 19 1 -8 301.57 48.30 -19 1 8 126.79 68.09 19 -1 -8 323.87 44.90 -19 -1 8 303.27 54.99 -19 -1 8 241.18 70.79 -19 1 7 121.89 49.99 -19 1 7 107.49 63.69 19 1 -7 151.28 41.10 19 -1 -7 101.89 38.40 -19 -1 7 147.09 48.50 -19 -1 7 132.69 63.79 -19 1 6 143.49 64.79 -19 1 6 117.99 50.49 19 1 -6 198.48 41.30 19 -1 -6 158.88 41.20 -19 -1 6 165.38 50.89 -19 -1 6 204.08 67.39 -19 1 5 -4.10 46.60 -19 1 5 -21.70 64.29 19 1 -5 22.80 34.80 19 -1 -5 -12.50 35.40 -19 -1 5 -20.80 45.40 -19 -1 5 152.18 68.99 -19 1 4 -39.10 70.09 19 1 -4 40.00 32.10 -19 -1 4 7.20 73.49 19 -1 -4 -3.90 32.40 19 1 -3 14.10 31.70 -19 1 3 -1.60 74.39 19 -1 -3 -16.20 32.30 -19 -1 3 74.09 78.89 -19 1 2 129.09 35.90 19 1 -2 112.89 35.80 -19 1 2 93.09 89.59 -19 -1 2 223.38 95.59 -19 -1 2 91.29 36.10 19 -1 -2 87.69 35.80 19 1 -1 22.10 33.80 -19 1 1 -50.79 34.10 19 1 -1 -85.79 81.19 19 -1 -1 -104.79 75.29 -19 -1 1 -54.99 36.40 -19 2 8 -129.69 62.89 -19 2 8 3.20 48.30 19 2 -8 -11.60 37.70 -19 -2 8 -69.19 44.10 19 -2 -8 70.99 37.80 -19 -2 8 40.80 61.39 19 2 -7 -0.70 39.20 -19 2 7 110.99 50.29 -19 2 7 -21.10 63.49 -19 -2 7 158.88 62.39 -19 -2 7 170.78 48.40 19 -2 -7 97.29 39.30 -19 2 6 2.10 49.50 19 2 -6 -13.20 38.50 -19 2 6 5.10 64.29 19 -2 -6 -49.30 37.50 -19 -2 6 -36.90 46.00 -19 -2 6 -5.50 60.49 -19 2 5 -67.89 67.49 -19 2 5 -39.00 64.79 19 2 -5 32.00 35.00 19 -2 -5 38.40 37.30 -19 -2 5 26.60 47.80 -19 -2 5 52.59 64.99 -19 2 4 -67.69 73.89 19 2 -4 21.80 32.60 -19 -2 4 104.79 73.09 19 -2 -4 47.60 34.10 -19 2 3 -3.60 79.39 19 2 -3 157.88 36.10 -19 -2 3 146.99 78.69 19 -2 -3 142.99 36.40 19 2 -2 20.00 32.70 -19 2 2 60.09 34.40 -19 2 2 128.19 111.69 -19 -2 2 -8.30 35.20 19 -2 -2 131.09 35.00 -19 -2 2 37.10 93.39 19 2 -1 60.89 34.40 19 2 -1 -27.40 80.89 -19 2 1 -14.70 35.40 -19 -2 1 -148.99 36.60 19 -2 -1 23.30 79.19 19 3 -7 86.29 41.60 -19 3 7 83.69 50.79 -19 3 7 -80.99 63.49 19 -3 -7 82.59 39.70 -19 -3 7 137.99 49.00 -19 -3 7 99.09 63.19 19 3 -6 57.69 39.20 -19 3 6 -49.60 65.49 -19 3 6 57.69 49.10 19 -3 -6 86.59 40.30 -19 -3 6 42.60 46.90 -19 -3 6 30.00 63.29 19 3 -5 -68.99 35.70 -19 3 5 -95.79 69.69 -19 -3 5 -50.09 64.59 19 -3 -5 -21.50 35.80 19 3 -4 92.29 33.90 -19 3 4 97.09 78.59 19 -3 -4 107.79 36.60 -19 -3 4 116.69 73.69 -19 3 3 133.79 85.39 19 3 -3 284.17 39.60 19 -3 -3 280.17 41.70 -19 -3 3 222.48 81.59 19 3 -2 -8.00 32.70 19 -3 -2 -5.50 32.70 -19 -3 2 2.50 35.70 -19 -3 2 -27.20 116.59 -19 4 6 -53.69 66.49 -19 4 6 78.89 51.49 19 -4 -6 106.79 41.30 -19 -4 6 -24.20 46.50 -19 -4 6 52.89 63.69 19 4 -5 22.00 37.70 -19 4 5 -44.10 71.39 -19 -4 5 -26.20 67.89 19 -4 -5 1.80 36.40 -19 4 4 -67.19 77.09 19 4 -4 38.90 34.00 -19 -4 4 28.30 74.39 19 -4 -4 132.89 36.10 -19 4 3 -23.20 81.59 19 -4 -3 -33.40 32.60 -19 -4 3 -13.70 77.29 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 87856 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 _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.52296(4) 0.14322(4) 0.32561(5) 0.00934(11) Uani 1 1 d . . . . . P1 P 0.39746(6) 0.16322(7) 0.55699(8) 0.00894(15) Uani 1 1 d . . . . . P2 P 0.31309(6) 0.59825(8) 0.69396(9) 0.01096(16) Uani 1 1 d . . . . . O3 O 0.37960(17) 0.0013(2) 0.5507(2) 0.0115(4) Uani 1 1 d . . . . . O5 O 0.39826(17) 0.4859(2) 0.7501(2) 0.0141(4) Uani 1 1 d . . . . . O4 O 0.35084(18) 0.7292(2) 0.6341(3) 0.0150(4) Uani 1 1 d . . . . . O1 O 0.48183(17) 0.2108(2) 0.4878(2) 0.0117(4) Uani 1 1 d . . . . . O2 O 0.43022(17) 0.2094(2) 0.7099(2) 0.0121(4) Uani 1 1 d . . . . . O6 O 0.2634(2) 0.6416(3) 0.8135(3) 0.0176(5) Uani 1 1 d . . . . . O7 O 0.5776(2) 0.0588(3) 0.1596(3) 0.0209(5) Uani 1 1 d . . . . . C2 C 0.1893(2) 0.2587(3) 0.5381(3) 0.0120(5) Uani 1 1 d . . . . . C1 C 0.2728(3) 0.2505(3) 0.4611(3) 0.0133(6) Uani 1 1 d . . . . . C7 C 0.1550(2) 0.3895(3) 0.5797(3) 0.0124(5) Uani 1 1 d . . . . . C3 C 0.1427(3) 0.1323(3) 0.5666(4) 0.0172(6) Uani 1 1 d . . . . . C8 C 0.2001(3) 0.5311(3) 0.5536(3) 0.0141(6) Uani 1 1 d . . . . . C6 C 0.0746(3) 0.3876(3) 0.6467(4) 0.0167(6) Uani 1 1 d . . . . . C5 C 0.0290(3) 0.2621(4) 0.6750(4) 0.0189(7) Uani 1 1 d . . . . . C4 C 0.0640(3) 0.1336(4) 0.6348(4) 0.0198(7) Uani 1 1 d . . . . . H1 H 0.162(3) 0.049(4) 0.538(4) 0.009(9) Uiso 1 1 d . . . . . H2 H 0.031(3) 0.051(5) 0.657(5) 0.025(11) Uiso 1 1 d . . . . . H3 H -0.037(4) 0.261(5) 0.721(6) 0.036(13) Uiso 1 1 d . . . . . H4 H 0.050(3) 0.481(4) 0.673(4) 0.012(9) Uiso 1 1 d . . . . . H7 H 0.222(3) 0.532(4) 0.465(4) 0.014(9) Uiso 1 1 d . . . . . H8 H 0.147(3) 0.607(5) 0.540(5) 0.024(11) Uiso 1 1 d . . . . . H5 H 0.293(3) 0.349(5) 0.433(5) 0.021(10) Uiso 1 1 d . . . . . H6 H 0.244(3) 0.203(5) 0.370(5) 0.025(11) Uiso 1 1 d . . . . . H10 H 0.574(5) -0.020(8) 0.167(7) 0.059(19) Uiso 1 1 d . . . . . H9 H 0.546(5) 0.098(7) 0.094(7) 0.056(19) Uiso 1 1 d . . . . . H11 H 0.299(4) 0.610(5) 0.890(5) 0.026(12) 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 Fe1 0.0160(2) 0.00453(16) 0.00871(19) 0.00048(15) 0.00552(15) 0.00009(15) P1 0.0146(3) 0.0042(3) 0.0088(3) -0.0001(3) 0.0046(3) 0.0004(2) P2 0.0147(4) 0.0064(3) 0.0125(3) 0.0013(3) 0.0052(3) 0.0002(3) O3 0.0175(10) 0.0065(8) 0.0103(10) 0.0001(8) 0.0038(8) 0.0004(7) O5 0.0153(10) 0.0091(9) 0.0169(11) 0.0022(9) 0.0035(9) -0.0002(8) O4 0.0164(10) 0.0088(9) 0.0197(11) 0.0056(9) 0.0051(9) -0.0008(8) O1 0.0170(10) 0.0086(9) 0.0101(9) -0.0003(8) 0.0052(8) -0.0006(8) O2 0.0182(10) 0.0085(9) 0.0104(10) -0.0029(8) 0.0056(9) -0.0016(8) O6 0.0229(12) 0.0158(10) 0.0159(11) 0.0024(10) 0.0086(10) 0.0037(9) O7 0.0328(14) 0.0153(11) 0.0182(13) 0.0032(11) 0.0131(11) 0.0097(10) C2 0.0112(13) 0.0111(12) 0.0138(14) 0.0012(11) 0.0038(11) 0.0000(10) C1 0.0169(14) 0.0100(12) 0.0129(14) 0.0019(11) 0.0043(12) 0.0019(10) C7 0.0144(13) 0.0110(12) 0.0107(13) -0.0006(11) 0.0023(11) 0.0009(10) C3 0.0204(15) 0.0117(13) 0.0197(16) -0.0013(13) 0.0064(13) -0.0015(11) C8 0.0186(14) 0.0111(12) 0.0134(14) 0.0002(11) 0.0060(12) 0.0012(11) C6 0.0175(15) 0.0153(14) 0.0173(15) -0.0011(12) 0.0056(13) 0.0018(11) C5 0.0175(15) 0.0202(15) 0.0204(16) 0.0008(13) 0.0081(14) 0.0000(12) C4 0.0205(16) 0.0171(14) 0.0231(17) -0.0029(14) 0.0088(14) -0.0059(12) 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 '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 Fe1 O1 89.14(9) 4_565 . O2 Fe1 O4 90.65(9) 4_565 3_666 O1 Fe1 O4 93.17(10) . 3_666 O2 Fe1 O5 85.82(9) 4_565 4_565 O1 Fe1 O5 96.57(9) . 4_565 O4 Fe1 O5 169.58(10) 3_666 4_565 O2 Fe1 O3 177.74(9) 4_565 3_656 O1 Fe1 O3 89.43(9) . 3_656 O4 Fe1 O3 87.68(9) 3_666 3_656 O5 Fe1 O3 96.08(9) 4_565 3_656 O2 Fe1 O7 95.40(11) 4_565 . O1 Fe1 O7 175.39(11) . . O4 Fe1 O7 86.02(11) 3_666 . O5 Fe1 O7 84.56(11) 4_565 . O3 Fe1 O7 86.00(10) 3_656 . O2 P1 O1 110.75(12) . . O2 P1 O3 108.42(12) . . O1 P1 O3 112.96(12) . . O2 P1 C1 109.36(14) . . O1 P1 C1 106.07(14) . . O3 P1 C1 109.21(14) . . O5 P2 O4 115.29(13) . . O5 P2 O6 108.88(14) . . O4 P2 O6 110.33(13) . . O5 P2 C8 111.83(14) . . O4 P2 C8 105.16(14) . . O6 P2 C8 104.82(15) . . P1 O3 Fe1 126.00(13) . 3_656 P2 O5 Fe1 173.12(15) . 4_566 P2 O4 Fe1 139.82(15) . 3_666 P1 O1 Fe1 133.92(13) . . P1 O2 Fe1 136.56(14) . 4_566 P2 O6 H11 111(3) . . Fe1 O7 H10 104(5) . . Fe1 O7 H9 106(5) . . H10 O7 H9 122(7) . . C3 C2 C7 118.8(3) . . C3 C2 C1 118.9(3) . . C7 C2 C1 122.3(3) . . C2 C1 P1 114.7(2) . . C2 C1 H5 112(2) . . P1 C1 H5 107(2) . . C2 C1 H6 112(2) . . P1 C1 H6 108(3) . . H5 C1 H6 102(4) . . C6 C7 C2 118.6(3) . . C6 C7 C8 118.6(3) . . C2 C7 C8 122.8(3) . . C4 C3 C2 121.4(3) . . C4 C3 H1 119(2) . . C2 C3 H1 120(2) . . C7 C8 P2 116.1(2) . . C7 C8 H7 113(2) . . P2 C8 H7 107(2) . . C7 C8 H8 112(3) . . P2 C8 H8 103(3) . . H7 C8 H8 104(3) . . C5 C6 C7 122.3(3) . . C5 C6 H4 120(2) . . C7 C6 H4 117(2) . . C6 C5 C4 118.7(3) . . C6 C5 H3 122(3) . . C4 C5 H3 119(3) . . C5 C4 C3 120.2(3) . . C5 C4 H2 116(3) . . C3 C4 H2 124(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 O2 1.959(2) 4_565 Fe1 O1 1.961(2) . Fe1 O4 1.966(2) 3_666 Fe1 O5 1.975(2) 4_565 Fe1 O3 2.000(2) 3_656 Fe1 O7 2.146(3) . P1 O2 1.517(2) . P1 O1 1.530(2) . P1 O3 1.536(2) . P1 C1 1.802(3) . P2 O5 1.504(2) . P2 O4 1.513(2) . P2 O6 1.576(3) . P2 C8 1.800(3) . O6 H11 0.81(5) . O7 H10 0.74(7) . O7 H9 0.75(7) . C2 C3 1.400(4) . C2 C7 1.412(4) . C2 C1 1.510(4) . C1 H5 1.02(4) . C1 H6 0.98(5) . C7 C6 1.402(5) . C7 C8 1.507(4) . C3 C4 1.392(5) . C3 H1 0.89(4) . C8 H7 1.01(4) . C8 H8 0.97(4) . C6 C5 1.386(5) . C6 H4 0.99(4) . C5 C4 1.391(5) . C5 H3 1.09(5) . C4 H2 0.95(4) . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O7 H10 O2 0.74(7) 2.17(7) 2.852(4) 152(7) 3_656 O7 H9 O1 0.75(7) 2.12(7) 2.802(4) 150(7) 4_565 O6 H11 O3 0.81(5) 1.93(5) 2.735(3) 169(5) 4_566 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_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O2 P1 O3 Fe1 -45.22(19) . . . 3_656 O1 P1 O3 Fe1 77.92(18) . . . 3_656 C1 P1 O3 Fe1 -164.30(16) . . . 3_656 O5 P2 O4 Fe1 -40.4(3) . . . 3_666 O6 P2 O4 Fe1 83.5(2) . . . 3_666 C8 P2 O4 Fe1 -164.0(2) . . . 3_666 O2 P1 O1 Fe1 156.08(16) . . . . O3 P1 O1 Fe1 34.2(2) . . . . C1 P1 O1 Fe1 -85.4(2) . . . . O1 P1 O2 Fe1 23.1(2) . . . 4_566 O3 P1 O2 Fe1 147.61(18) . . . 4_566 C1 P1 O2 Fe1 -93.4(2) . . . 4_566 C3 C2 C1 P1 -66.1(4) . . . . C7 C2 C1 P1 115.3(3) . . . . O2 P1 C1 C2 -41.2(3) . . . . O1 P1 C1 C2 -160.7(2) . . . . O3 P1 C1 C2 77.3(2) . . . . C3 C2 C7 C6 -0.7(4) . . . . C1 C2 C7 C6 178.0(3) . . . . C3 C2 C7 C8 -179.9(3) . . . . C1 C2 C7 C8 -1.3(5) . . . . C7 C2 C3 C4 -0.1(5) . . . . C1 C2 C3 C4 -178.7(3) . . . . C6 C7 C8 P2 87.7(3) . . . . C2 C7 C8 P2 -93.1(3) . . . . O5 P2 C8 C7 47.1(3) . . . . O4 P2 C8 C7 173.0(2) . . . . O6 P2 C8 C7 -70.7(3) . . . . C2 C7 C6 C5 0.9(5) . . . . C8 C7 C6 C5 -179.9(3) . . . . C7 C6 C5 C4 -0.3(5) . . . . C6 C5 C4 C3 -0.5(5) . . . . C2 C3 C4 C5 0.7(5) . . . .