#------------------------------------------------------------------------------ #$Date: 2018-08-16 02:29:15 +0100 (Thu, 16 Aug 2018) $ #$Revision: 209773 $ #$URL: svn://www.crystallography.net/cod/cif/7/10/88/7108889.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_7108889 loop_ _publ_author_name 'Prodius, Denis' 'Macaev, Fliur' 'Stingaci, Eugenia' 'Pogrebnoi, Vsevolod' 'Mereacre, Valeriu' 'Novitchi, Ghenadie' 'Kostakis, George E.' 'Anson, Christopher E.' 'Powell, Annie K.' _publ_section_title ; Catalytic "triangles": binding of iron in task-specific ionic liquids ; _journal_coden_ASTM CHCOFS _journal_issue 19 _journal_name_full ; Chemical Communications (Cambridge, United Kingdom) ; _journal_page_first 1915 _journal_page_last 1917 _journal_paper_doi 10.1039/c2cc36741f _journal_volume 49 _journal_year 2013 _chemical_formula_moiety 'C36 H64 Cl28 Fe10 N12 O21, 7(Cl4 Fe), 5(H2 O)' _chemical_formula_sum 'C36 H64 Cl28 Fe10 N12 O21' _chemical_formula_weight 2552.09 _space_group_IT_number 11 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 109.243(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 12.6816(9) _cell_length_b 26.2169(14) _cell_length_c 15.5404(10) _cell_measurement_reflns_used 31601 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 26.36 _cell_measurement_theta_min 1.39 _cell_volume 4878.1(6) _computing_cell_refinement 'X-Area 1.38 (Stoe & Cie GmbH, 2006)' _computing_data_collection 'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)' _computing_data_reduction 'X-Area 1.38 (Stoe & Cie GmbH, 2006)' _computing_molecular_graphics 'Diamond 2.1 (Crystal Impact, 1998)' _computing_publication_material 'SHELXTL 6.14 (BrukerAXS Inc., 2003)' _computing_structure_refinement 'SHELXTL 6.14 (BrukerAXS Inc., 2003)' _computing_structure_solution 'SHELXTL 6.14 (BrukerAXS Inc., 2003)' _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean 6.667 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Stoe IPDS II' _diffrn_measurement_method 'area detector' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'rotating anode' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0669 _diffrn_reflns_av_sigmaI/netI 0.0431 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 67061 _diffrn_reflns_theta_full 25.25 _diffrn_reflns_theta_max 25.68 _diffrn_reflns_theta_min 1.97 _exptl_absorpt_coefficient_mu 2.265 _exptl_absorpt_correction_T_max 0.640 _exptl_absorpt_correction_T_min 0.571 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003) ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 1.738 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2536 _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.21 _platon_squeeze_details ; Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13 ; _refine_diff_density_max 1.013 _refine_diff_density_min -1.880 _refine_diff_density_rms 0.119 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.999 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 511 _refine_ls_number_reflns 9461 _refine_ls_number_restraints 37 _refine_ls_restrained_S_all 1.043 _refine_ls_R_factor_all 0.0857 _refine_ls_R_factor_gt 0.0596 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1173P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1594 _refine_ls_wR_factor_ref 0.1726 _reflns_number_gt 6622 _reflns_number_total 9461 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c2cc36741f.txt _cod_data_source_block fe37s _cod_original_cell_volume 4878.1(5) _cod_original_sg_symbol_H-M 'P 21/m' _cod_database_code 7108889 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, 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 _atom_site_disorder_assembly _atom_site_disorder_group Fe1 Fe 0.44009(8) 0.2500 0.19156(7) 0.0383(2) Uani 1 2 d S . . Fe2 Fe 0.67141(8) 0.2500 0.36962(7) 0.0376(2) Uani 1 2 d S . . Fe3 Fe 0.68962(10) 0.2500 0.16292(8) 0.0458(3) Uani 1 2 d S . . O1 O 0.6008(4) 0.2500 0.2418(3) 0.0408(11) Uani 1 2 d S . . O2 O 0.4200(3) 0.30488(14) 0.2754(3) 0.0440(8) Uani 1 1 d . . . O3 O 0.5755(3) 0.30507(13) 0.3975(2) 0.0409(8) Uani 1 1 d . . . C1 C 0.4806(4) 0.32128(17) 0.3507(4) 0.0372(11) Uani 1 1 d . . . C2 C 0.4304(4) 0.36516(19) 0.3884(4) 0.0431(12) Uani 1 1 d . . . H2A H 0.4110 0.3931 0.3430 0.052 Uiso 1 1 calc R . . H2B H 0.3602 0.3533 0.3967 0.052 Uiso 1 1 calc R . . N1 N 0.5028(4) 0.38532(15) 0.4741(3) 0.0424(10) Uani 1 1 d . . . C3 C 0.5148(5) 0.3687(2) 0.5567(4) 0.0489(13) Uani 1 1 d . . . H3A H 0.4752 0.3406 0.5699 0.059 Uiso 1 1 calc R . . N2 N 0.5887(4) 0.39601(17) 0.6181(3) 0.0482(11) Uani 1 1 d . . . C4 C 0.6227(8) 0.4339(3) 0.5725(5) 0.087(3) Uani 1 1 d . . . H4A H 0.6751 0.4600 0.5993 0.104 Uiso 1 1 calc R . . C5 C 0.5689(8) 0.4274(3) 0.4833(5) 0.082(2) Uani 1 1 d . . . H5A H 0.5755 0.4482 0.4353 0.099 Uiso 1 1 calc R . . C6 C 0.6225(6) 0.3905(3) 0.7177(4) 0.0618(16) Uani 1 1 d . . . H6A H 0.5731 0.3660 0.7331 0.093 Uiso 1 1 calc R . . H6B H 0.6173 0.4236 0.7452 0.093 Uiso 1 1 calc R . . H6C H 0.6997 0.3782 0.7412 0.093 Uiso 1 1 calc R . . O4 O 0.7824(3) 0.30615(14) 0.3718(3) 0.0458(8) Uani 1 1 d . . . O5 O 0.7949(3) 0.30477(16) 0.2314(3) 0.0571(10) Uani 1 1 d . . . C7 C 0.8150(5) 0.3234(2) 0.3086(5) 0.0510(14) Uani 1 1 d . . . C8 C 0.8850(6) 0.3712(2) 0.3247(5) 0.0632(17) Uani 1 1 d . . . H8A H 0.9531 0.3643 0.3088 0.076 Uiso 1 1 calc R . . H8B H 0.8423 0.3982 0.2834 0.076 Uiso 1 1 calc R . . N3 N 0.9178(4) 0.38979(17) 0.4177(4) 0.0520(12) Uani 1 1 d . . . C9 C 1.0015(6) 0.3739(3) 0.4837(6) 0.0693(19) Uani 1 1 d . . . H9A H 1.0508 0.3477 0.4784 0.083 Uiso 1 1 calc R . . N4 N 1.0111(4) 0.3984(2) 0.5602(4) 0.0668(15) Uani 1 1 d . . . C10 C 0.9305(9) 0.4329(4) 0.5396(7) 0.115(4) Uani 1 1 d . . . H10A H 0.9160 0.4570 0.5801 0.138 Uiso 1 1 calc R . . C11 C 0.8738(10) 0.4274(5) 0.4516(7) 0.135(5) Uani 1 1 d . . . H11A H 0.8114 0.4474 0.4179 0.161 Uiso 1 1 calc R . . C12 C 1.0960(7) 0.3906(5) 0.6512(8) 0.120(4) Uani 1 1 d . . . H12A H 1.0994 0.3543 0.6672 0.181 Uiso 1 1 calc R . . H12B H 1.0757 0.4105 0.6967 0.181 Uiso 1 1 calc R . . H12C H 1.1692 0.4018 0.6498 0.181 Uiso 1 1 calc R . . O6 O 0.6023(4) 0.30546(16) 0.0825(3) 0.0557(10) Uani 1 1 d . . . O7 O 0.4321(3) 0.30503(15) 0.0980(3) 0.0493(9) Uani 1 1 d . . . C13 C 0.5043(5) 0.3217(2) 0.0658(4) 0.0511(13) Uani 1 1 d . . . C14 C 0.4752(6) 0.3662(3) 0.0011(5) 0.0609(16) Uani 1 1 d . . . H14A H 0.5226 0.3956 0.0298 0.073 Uiso 1 1 calc R . . H14B H 0.4924 0.3572 -0.0547 0.073 Uiso 1 1 calc R . . N5 N 0.3582(5) 0.3811(2) -0.0244(4) 0.0594(13) Uani 1 1 d . . . C15 C 0.3211(6) 0.4218(3) 0.0065(4) 0.0647(17) Uani 1 1 d . . . H15A H 0.3663 0.4457 0.0485 0.078 Uiso 1 1 calc R . . N6 N 0.2117(5) 0.4241(3) -0.0301(4) 0.0726(16) Uani 1 1 d . . . C16 C 0.1787(7) 0.3829(4) -0.0892(6) 0.089(2) Uani 1 1 d . . . H16A H 0.1042 0.3748 -0.1254 0.107 Uiso 1 1 calc R . . C17 C 0.2694(7) 0.3568(3) -0.0862(6) 0.083(2) Uani 1 1 d . . . H17A H 0.2724 0.3270 -0.1202 0.100 Uiso 1 1 calc R . . C18 C 0.1396(7) 0.4646(4) -0.0163(6) 0.093(3) Uani 1 1 d . . . H18A H 0.1854 0.4905 0.0248 0.140 Uiso 1 1 calc R . . H18B H 0.0864 0.4502 0.0107 0.140 Uiso 1 1 calc R . . H18C H 0.0987 0.4803 -0.0750 0.140 Uiso 1 1 calc R . . O8 O 0.2695(5) 0.2500 0.1373(4) 0.0551(14) Uani 1 2 d S . . O9 O 0.7489(5) 0.2500 0.5104(4) 0.0580(14) Uani 1 2 d S . . O10 O 0.7816(5) 0.2500 0.0752(4) 0.0641(16) Uani 1 2 d S . . Fe4 Fe 0.14178(7) 0.46939(3) 0.25193(6) 0.0479(2) Uani 1 1 d . . . Cl41 Cl 0.30135(13) 0.46313(7) 0.22630(12) 0.0656(4) Uani 1 1 d . . . Cl42 Cl 0.09043(14) 0.54957(6) 0.22828(15) 0.0715(5) Uani 1 1 d . . . Cl43 Cl 0.01379(15) 0.42118(6) 0.15910(12) 0.0662(4) Uani 1 1 d . . . Cl44 Cl 0.17072(17) 0.45076(6) 0.39538(12) 0.0680(4) Uani 1 1 d . . . Fe5 Fe 0.62154(8) 0.49314(3) 0.22989(6) 0.0554(2) Uani 1 1 d . . . Cl51 Cl 0.58352(14) 0.41168(5) 0.23967(12) 0.0603(4) Uani 1 1 d . . . Cl52 Cl 0.63647(15) 0.53083(6) 0.35921(12) 0.0635(4) Uani 1 1 d . . . Cl53 Cl 0.78276(18) 0.49690(7) 0.20747(17) 0.0872(6) Uani 1 1 d . . . Cl54 Cl 0.49139(18) 0.52927(7) 0.11654(12) 0.0741(5) Uani 1 1 d . . . Fe6 Fe 0.57189(13) 0.7500 0.26671(11) 0.0661(4) Uani 1 2 d S . . Cl61 Cl 0.65799(18) 0.67913(6) 0.31861(16) 0.0813(6) Uani 1 1 d . . . Cl62 Cl 0.4117(2) 0.7500 0.2940(3) 0.0862(8) Uani 1 2 d S . . Cl63 Cl 0.5429(4) 0.7500 0.1197(2) 0.1152(13) Uani 1 2 d S . . Fe7 Fe 0.81470(11) 0.7500 0.59751(14) 0.0771(5) Uani 1 2 d SD . . Cl71 Cl 0.85676(16) 0.68191(7) 0.6823(2) 0.1038(8) Uani 1 1 d D A . Cl72 Cl 0.63590(17) 0.7500 0.52439(15) 0.0532(5) Uani 1 2 d SD A . Cl73 Cl 0.9347(6) 0.7500 0.5375(8) 0.107(3) Uani 0.50 2 d SPD A 1 Cl74 Cl 0.8970(6) 0.7500 0.4855(4) 0.0707(18) Uani 0.50 2 d SPD A 2 Fe8 Fe 0.95145(17) 0.26280(9) 0.76222(17) 0.0847(10) Uani 0.50 1 d PDU B -3 Cl81 Cl 0.8693(8) 0.1905(3) 0.7284(12) 0.288(9) Uani 0.50 1 d PDU B -3 Cl82 Cl 0.8650(6) 0.32056(19) 0.6728(4) 0.103(2) Uani 0.50 1 d PDU B -3 Cl83 Cl 1.1230(3) 0.2569(7) 0.7704(4) 0.121(4) Uani 0.50 1 d PDU B -3 Cl84 Cl 0.9449(9) 0.2893(5) 0.8933(5) 0.285(8) Uani 0.50 1 d PDU B -3 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 0.0443(5) 0.0392(5) 0.0361(6) 0.000 0.0196(5) 0.000 Fe2 0.0393(5) 0.0375(5) 0.0417(6) 0.000 0.0210(5) 0.000 Fe3 0.0537(6) 0.0474(6) 0.0477(6) 0.000 0.0323(5) 0.000 O1 0.050(3) 0.033(2) 0.047(3) 0.000 0.024(2) 0.000 O2 0.047(2) 0.0431(18) 0.046(2) 0.0000(16) 0.0217(18) 0.0020(15) O3 0.0421(19) 0.0425(18) 0.043(2) -0.0024(15) 0.0198(16) 0.0006(15) C1 0.043(3) 0.032(2) 0.045(3) -0.002(2) 0.025(2) -0.001(2) C2 0.050(3) 0.039(3) 0.047(3) -0.001(2) 0.024(3) 0.005(2) N1 0.053(2) 0.034(2) 0.048(3) -0.0060(18) 0.027(2) -0.0056(18) C3 0.056(3) 0.046(3) 0.048(3) -0.002(2) 0.022(3) -0.014(2) N2 0.059(3) 0.043(2) 0.051(3) -0.009(2) 0.029(2) -0.006(2) C4 0.120(6) 0.083(5) 0.069(5) -0.019(4) 0.047(5) -0.062(5) C5 0.129(7) 0.067(4) 0.060(4) -0.011(3) 0.045(5) -0.052(4) C6 0.077(4) 0.061(4) 0.047(4) -0.011(3) 0.021(3) -0.018(3) O4 0.0436(19) 0.0449(19) 0.056(2) -0.0045(17) 0.0253(18) -0.0031(15) O5 0.060(2) 0.066(2) 0.058(3) -0.011(2) 0.036(2) -0.0113(19) C7 0.046(3) 0.045(3) 0.073(4) 0.001(3) 0.035(3) 0.001(2) C8 0.072(4) 0.051(3) 0.086(5) -0.007(3) 0.053(4) -0.015(3) N3 0.047(3) 0.039(2) 0.078(4) -0.008(2) 0.033(3) -0.006(2) C9 0.063(4) 0.057(4) 0.098(6) -0.023(4) 0.041(4) 0.007(3) N4 0.047(3) 0.064(3) 0.090(4) -0.019(3) 0.023(3) -0.003(2) C10 0.144(9) 0.103(7) 0.095(7) -0.023(5) 0.034(7) 0.066(7) C11 0.149(9) 0.160(10) 0.083(7) -0.018(6) 0.022(6) 0.110(8) C12 0.059(5) 0.166(11) 0.116(8) -0.031(8) 0.001(5) 0.006(6) O6 0.065(3) 0.060(2) 0.055(2) 0.0090(19) 0.037(2) 0.0037(19) O7 0.055(2) 0.050(2) 0.046(2) 0.0077(17) 0.0211(18) 0.0014(17) C13 0.064(4) 0.047(3) 0.048(3) 0.003(2) 0.026(3) 0.000(3) C14 0.068(4) 0.064(4) 0.061(4) 0.017(3) 0.036(3) 0.010(3) N5 0.068(3) 0.058(3) 0.057(3) 0.015(2) 0.025(3) 0.004(3) C15 0.069(4) 0.082(5) 0.045(4) 0.018(3) 0.021(3) 0.007(3) N6 0.073(4) 0.091(4) 0.058(3) 0.026(3) 0.027(3) 0.023(3) C16 0.080(5) 0.091(6) 0.081(6) 0.015(5) 0.005(4) 0.002(5) C17 0.090(6) 0.072(5) 0.077(5) 0.007(4) 0.011(5) 0.014(4) C18 0.089(5) 0.135(8) 0.061(5) 0.025(5) 0.033(4) 0.047(5) O8 0.051(3) 0.062(3) 0.054(4) 0.000 0.019(3) 0.000 O9 0.053(3) 0.071(4) 0.050(3) 0.000 0.016(3) 0.000 O10 0.075(4) 0.073(4) 0.065(4) 0.000 0.051(3) 0.000 Fe4 0.0516(4) 0.0426(4) 0.0526(5) 0.0063(3) 0.0215(4) -0.0001(3) Cl41 0.0567(8) 0.0817(11) 0.0642(10) 0.0156(8) 0.0277(8) 0.0148(7) Cl42 0.0615(9) 0.0460(8) 0.1033(14) 0.0121(8) 0.0222(9) 0.0062(7) Cl43 0.0704(10) 0.0615(9) 0.0639(10) 0.0040(7) 0.0185(8) -0.0114(7) Cl44 0.1004(13) 0.0569(8) 0.0556(9) -0.0001(7) 0.0376(9) -0.0068(8) Fe5 0.0732(6) 0.0439(4) 0.0654(6) 0.0066(4) 0.0446(5) -0.0005(4) Cl51 0.0716(9) 0.0443(7) 0.0800(11) 0.0038(7) 0.0454(9) -0.0006(6) Cl52 0.0833(11) 0.0517(8) 0.0635(10) 0.0032(7) 0.0349(9) 0.0028(7) Cl53 0.0931(13) 0.0697(11) 0.1309(18) 0.0122(11) 0.0804(14) -0.0023(9) Cl54 0.1029(13) 0.0639(9) 0.0623(10) 0.0191(8) 0.0365(10) -0.0027(9) Fe6 0.0908(10) 0.0483(7) 0.0747(9) 0.000 0.0484(8) 0.000 Cl61 0.0980(13) 0.0519(9) 0.1209(17) 0.0080(9) 0.0726(13) 0.0101(8) Cl62 0.0735(16) 0.0655(15) 0.130(3) 0.000 0.0479(17) 0.000 Cl63 0.181(4) 0.100(2) 0.073(2) 0.000 0.054(2) 0.000 Fe7 0.0475(7) 0.0389(6) 0.1488(16) 0.000 0.0375(9) 0.000 Cl71 0.0592(10) 0.0605(10) 0.170(2) 0.0207(12) 0.0083(13) 0.0078(8) Cl72 0.0561(11) 0.0475(10) 0.0642(13) 0.000 0.0309(10) 0.000 Cl73 0.048(4) 0.065(3) 0.219(11) 0.000 0.061(6) 0.000 Cl74 0.057(4) 0.095(4) 0.072(4) 0.000 0.037(3) 0.000 Fe8 0.0589(10) 0.089(3) 0.0999(15) 0.0284(13) 0.0175(10) -0.0051(10) Cl81 0.106(6) 0.066(4) 0.70(3) 0.028(8) 0.139(12) -0.006(3) Cl82 0.079(3) 0.048(2) 0.143(4) -0.043(2) -0.014(3) 0.004(2) Cl83 0.0666(18) 0.119(10) 0.170(4) 0.028(7) 0.029(2) -0.009(4) Cl84 0.209(9) 0.56(3) 0.110(5) 0.012(8) 0.094(6) -0.032(11) 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' 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' Cl Cl 0.1484 0.1585 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Fe1 O2 94.59(15) . . O1 Fe1 O2 94.58(15) . 4_565 O2 Fe1 O2 91.2(2) . 4_565 O1 Fe1 O7 94.98(15) . . O2 Fe1 O7 88.21(15) . . O2 Fe1 O7 170.43(16) 4_565 . O1 Fe1 O7 94.98(15) . 4_565 O2 Fe1 O7 170.43(16) . 4_565 O2 Fe1 O7 88.21(15) 4_565 4_565 O7 Fe1 O7 90.7(2) . 4_565 O1 Fe1 O8 179.6(2) . . O2 Fe1 O8 85.68(16) . . O2 Fe1 O8 85.68(16) 4_565 . O7 Fe1 O8 84.75(16) . . O7 Fe1 O8 84.75(16) 4_565 . O1 Fe2 O3 96.60(15) . . O1 Fe2 O3 96.60(15) . 4_565 O3 Fe2 O3 90.95(19) . 4_565 O1 Fe2 O4 95.94(15) . . O3 Fe2 O4 86.64(14) . . O3 Fe2 O4 167.42(16) 4_565 . O1 Fe2 O4 95.94(15) . 4_565 O3 Fe2 O4 167.42(16) . 4_565 O3 Fe2 O4 86.63(14) 4_565 4_565 O4 Fe2 O4 93.0(2) . 4_565 O1 Fe2 O9 179.9(2) . . O3 Fe2 O9 83.33(15) . . O3 Fe2 O9 83.33(15) 4_565 . O4 Fe2 O9 84.13(16) . . O4 Fe2 O9 84.13(16) 4_565 . O1 Fe3 O6 94.50(15) . 4_565 O1 Fe3 O6 94.50(15) . . O6 Fe3 O6 93.4(3) 4_565 . O1 Fe3 O5 95.12(16) . . O6 Fe3 O5 170.32(15) 4_565 . O6 Fe3 O5 86.89(19) . . O1 Fe3 O5 95.12(16) . 4_565 O6 Fe3 O5 86.89(19) 4_565 4_565 O6 Fe3 O5 170.32(15) . 4_565 O5 Fe3 O5 91.2(3) . 4_565 O1 Fe3 O10 178.6(3) . . O6 Fe3 O10 84.53(17) 4_565 . O6 Fe3 O10 84.52(17) . . O5 Fe3 O10 85.87(18) . . O5 Fe3 O10 85.88(18) 4_565 . Fe2 O1 Fe3 119.8(3) . . Fe2 O1 Fe1 119.8(2) . . Fe3 O1 Fe1 120.4(3) . . C1 O2 Fe1 133.2(3) . . C1 O3 Fe2 130.2(3) . . O2 C1 O3 127.1(4) . . O2 C1 C2 114.6(4) . . O3 C1 C2 118.3(5) . . N1 C2 C1 114.3(4) . . N1 C2 H2A 108.7 . . C1 C2 H2A 108.7 . . N1 C2 H2B 108.7 . . C1 C2 H2B 108.7 . . H2A C2 H2B 107.6 . . C3 N1 C5 107.3(5) . . C3 N1 C2 127.7(4) . . C5 N1 C2 125.0(5) . . N2 C3 N1 110.7(5) . . N2 C3 H3A 124.6 . . N1 C3 H3A 124.6 . . C3 N2 C4 106.9(5) . . C3 N2 C6 127.2(5) . . C4 N2 C6 125.7(5) . . C5 C4 N2 107.7(6) . . C5 C4 H4A 126.2 . . N2 C4 H4A 126.2 . . C4 C5 N1 107.2(6) . . C4 C5 H5A 126.4 . . N1 C5 H5A 126.4 . . N2 C6 H6A 109.5 . . N2 C6 H6B 109.5 . . H6A C6 H6B 109.5 . . N2 C6 H6C 109.5 . . H6A C6 H6C 109.5 . . H6B C6 H6C 109.5 . . C7 O4 Fe2 130.3(4) . . C7 O5 Fe3 132.9(4) . . O5 C7 O4 126.4(5) . . O5 C7 C8 114.1(5) . . O4 C7 C8 119.4(6) . . N3 C8 C7 113.9(5) . . N3 C8 H8A 108.8 . . C7 C8 H8A 108.8 . . N3 C8 H8B 108.8 . . C7 C8 H8B 108.8 . . H8A C8 H8B 107.7 . . C9 N3 C11 105.7(7) . . C9 N3 C8 125.4(5) . . C11 N3 C8 128.7(7) . . N3 C9 N4 111.7(6) . . N3 C9 H9A 124.2 . . N4 C9 H9A 124.2 . . C9 N4 C10 106.3(7) . . C9 N4 C12 127.9(7) . . C10 N4 C12 125.9(8) . . N4 C10 C11 106.7(7) . . N4 C10 H10A 126.6 . . C11 C10 H10A 126.6 . . N3 C11 C10 109.5(8) . . N3 C11 H11A 125.2 . . C10 C11 H11A 125.2 . . N4 C12 H12A 109.5 . . N4 C12 H12B 109.5 . . H12A C12 H12B 109.5 . . N4 C12 H12C 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . C13 O6 Fe3 133.0(4) . . C13 O7 Fe1 131.4(4) . . O6 C13 O7 127.0(5) . . O6 C13 C14 114.0(5) . . O7 C13 C14 119.0(5) . . N5 C14 C13 113.1(5) . . N5 C14 H14A 109.0 . . C13 C14 H14A 109.0 . . N5 C14 H14B 109.0 . . C13 C14 H14B 109.0 . . H14A C14 H14B 107.8 . . C15 N5 C17 108.8(6) . . C15 N5 C14 124.9(6) . . C17 N5 C14 126.3(6) . . N6 C15 N5 109.4(7) . . N6 C15 H15A 125.3 . . N5 C15 H15A 125.3 . . C15 N6 C16 107.2(7) . . C15 N6 C18 126.2(8) . . C16 N6 C18 126.5(7) . . C17 C16 N6 107.9(8) . . C17 C16 H16A 126.0 . . N6 C16 H16A 126.0 . . C16 C17 N5 106.7(8) . . C16 C17 H17A 126.7 . . N5 C17 H17A 126.7 . . N6 C18 H18A 109.5 . . N6 C18 H18B 109.5 . . H18A C18 H18B 109.5 . . N6 C18 H18C 109.5 . . H18A C18 H18C 109.5 . . H18B C18 H18C 109.5 . . Cl43 Fe4 Cl44 112.45(7) . . Cl43 Fe4 Cl41 111.47(8) . . Cl44 Fe4 Cl41 108.23(8) . . Cl43 Fe4 Cl42 109.18(8) . . Cl44 Fe4 Cl42 108.94(8) . . Cl41 Fe4 Cl42 106.36(7) . . Cl53 Fe5 Cl52 108.85(9) . . Cl53 Fe5 Cl54 110.38(9) . . Cl52 Fe5 Cl54 110.90(8) . . Cl53 Fe5 Cl51 106.97(7) . . Cl52 Fe5 Cl51 109.16(7) . . Cl54 Fe5 Cl51 110.48(8) . . Cl61 Fe6 Cl61 117.68(15) . 4_575 Cl61 Fe6 Cl63 106.16(9) . . Cl61 Fe6 Cl63 106.16(9) 4_575 . Cl61 Fe6 Cl62 108.09(7) . . Cl61 Fe6 Cl62 108.09(7) 4_575 . Cl63 Fe6 Cl62 110.58(18) . . Cl73 Fe7 Cl72 124.8(3) . . Cl73 Fe7 Cl71 101.92(19) . 4_575 Cl72 Fe7 Cl71 108.74(7) . 4_575 Cl73 Fe7 Cl71 101.92(19) . . Cl72 Fe7 Cl71 108.74(7) . . Cl71 Fe7 Cl71 110.08(17) 4_575 . Cl72 Fe7 Cl74 105.0(2) . . Cl71 Fe7 Cl74 112.03(12) 4_575 . Cl71 Fe7 Cl74 112.03(12) . . Cl82 Fe8 Cl83 112.9(4) . . Cl82 Fe8 Cl81 111.7(3) . . Cl83 Fe8 Cl81 110.6(5) . . Cl82 Fe8 Cl84 102.5(4) . . Cl83 Fe8 Cl84 108.6(3) . . Cl81 Fe8 Cl84 110.3(5) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Fe1 O1 1.927(5) . Fe1 O2 2.013(4) . Fe1 O2 2.013(4) 4_565 Fe1 O7 2.027(4) . Fe1 O7 2.027(4) 4_565 Fe1 O8 2.047(6) . Fe2 O1 1.891(5) . Fe2 O3 2.025(3) . Fe2 O3 2.025(3) 4_565 Fe2 O4 2.029(4) . Fe2 O4 2.029(4) 4_565 Fe2 O9 2.082(6) . Fe3 O1 1.919(5) . Fe3 O6 1.998(4) 4_565 Fe3 O6 1.998(4) . Fe3 O5 2.010(4) . Fe3 O5 2.010(4) 4_565 Fe3 O10 2.066(5) . O2 C1 1.246(6) . O3 C1 1.257(6) . C1 C2 1.522(6) . C2 N1 1.446(7) . C2 H2A 0.9900 . C2 H2B 0.9900 . N1 C3 1.315(7) . N1 C5 1.363(7) . C3 N2 1.309(7) . C3 H3A 0.9500 . N2 C4 1.370(8) . N2 C6 1.471(8) . C4 C5 1.339(11) . C4 H4A 0.9500 . C5 H5A 0.9500 . C6 H6A 0.9800 . C6 H6B 0.9800 . C6 H6C 0.9800 . O4 C7 1.268(7) . O5 C7 1.242(7) . C7 C8 1.509(8) . C8 N3 1.451(9) . C8 H8A 0.9900 . C8 H8B 0.9900 . N3 C9 1.279(9) . N3 C11 1.325(9) . C9 N4 1.321(9) . C9 H9A 0.9500 . N4 C10 1.324(10) . N4 C12 1.482(12) . C10 C11 1.327(13) . C10 H10A 0.9500 . C11 H11A 0.9500 . C12 H12A 0.9800 . C12 H12B 0.9800 . C12 H12C 0.9800 . O6 C13 1.256(7) . O7 C13 1.257(7) . C13 C14 1.505(8) . C14 N5 1.458(8) . C14 H14A 0.9900 . C14 H14B 0.9900 . N5 C15 1.318(9) . N5 C17 1.373(10) . C15 N6 1.316(9) . C15 H15A 0.9500 . N6 C16 1.391(11) . N6 C18 1.463(10) . C16 C17 1.326(12) . C16 H16A 0.9500 . C17 H17A 0.9500 . C18 H18A 0.9800 . C18 H18B 0.9800 . C18 H18C 0.9800 . Fe4 Cl43 2.1839(19) . Fe4 Cl44 2.1917(18) . Fe4 Cl41 2.1936(17) . Fe4 Cl42 2.1955(17) . Fe5 Cl53 2.1865(19) . Fe5 Cl52 2.1910(19) . Fe5 Cl54 2.193(2) . Fe5 Cl51 2.2056(16) . Fe6 Cl61 2.171(2) . Fe6 Cl61 2.171(2) 4_575 Fe6 Cl63 2.191(4) . Fe6 Cl62 2.207(3) . Fe7 Cl73 2.030(8) . Fe7 Cl72 2.176(3) . Fe7 Cl71 2.178(2) 4_575 Fe7 Cl71 2.178(2) . Fe7 Cl74 2.305(6) . Fe8 Cl82 2.103(6) . Fe8 Cl83 2.142(5) . Fe8 Cl81 2.144(8) . Fe8 Cl84 2.179(8) . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.099 0.250 0.113 79 23 '2 H2O (= 20 e)' 2 -0.100 0.750 0.887 78 23 '2 H2O (= 20 e)' 3 0.237 0.624 0.027 79 15 '1.5 H2O (= 15 e)' 4 0.237 0.876 0.027 79 15 '1.5 H2O (= 15 e)' 5 0.762 0.124 0.973 78 15 '1.5 H2O (= 15 e)' 6 0.763 0.376 0.973 79 15 '1.5 H2O (= 15 e)'