#------------------------------------------------------------------------------ #$Date: 2022-07-06 11:09:49 +0300 (Wed, 06 Jul 2022) $ #$Revision: 276618 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710312.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_7710312 loop_ _publ_author_name 'Bhar, Kishalay' 'Guo, Wenbin' 'Gonidec, Mathieu' 'Nikhil Raj M, Venkata' 'Bhatt, Surabhi' 'Perdih, Franc' 'Guionneau, Philippe' 'Chastanet, Guillaume' 'Sharma, Anuj K.' _publ_section_title ; High temperature spin crossover behaviour of mononuclear bis-(thiocyanato)iron(II) complexes with judiciously designed bidentate N-donor Schiff bases with varying substituents. ; _journal_issue 24 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 9302 _journal_page_last 9313 _journal_paper_doi 10.1039/d2dt00416j _journal_volume 51 _journal_year 2022 _chemical_formula_moiety '2(C38 H26 Cl2 Fe N6 S2)' _chemical_formula_sum 'C76 H52 Cl4 Fe2 N12 S4' _chemical_formula_weight 1515.03 _space_group_crystal_system tetragonal _space_group_IT_number 96 _space_group_name_Hall 'P 4nw 2abw' _space_group_name_H-M_alt 'P 43 21 2' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_date 2019-07-07 _audit_creation_method ; Olex2 1.2 (compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381) ; _audit_update_record ; 2020-01-23 deposited with the CCDC. 2022-05-24 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 17.7562(15) _cell_length_b 17.7562(15) _cell_length_c 12.5703(13) _cell_measurement_reflns_used 9951 _cell_measurement_temperature 450(2) _cell_measurement_theta_max 26.45 _cell_measurement_theta_min 2.29 _cell_volume 3963.2(6) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 450.02 _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 0.0572 _diffrn_reflns_av_unetI/netI 0.0311 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 69464 _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 25.349 _diffrn_reflns_theta_min 1.985 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.654 _exptl_absorpt_correction_T_max 0.7454 _exptl_absorpt_correction_T_min 0.6346 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0875 before and 0.0593 after correction. The Ratio of minimum to maximum transmission is 0.8514. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.270 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1552 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.06 _exptl_transmission_factor_max 0.7454 _exptl_transmission_factor_min 0.6346 _refine_diff_density_max 0.401 _refine_diff_density_min -0.228 _refine_diff_density_rms 0.056 _refine_ls_abs_structure_details ; Flack x determined using 717 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack 0.019(6) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.124 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_parameters 222 _refine_ls_number_reflns 3631 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.124 _refine_ls_R_factor_all 0.1290 _refine_ls_R_factor_gt 0.0810 _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^)+(0.0713P)^2^+4.2442P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1783 _refine_ls_wR_factor_ref 0.2117 _reflns_Friedel_coverage 0.720 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 2355 _reflns_number_total 3631 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2dt00416j2.cif _cod_data_source_block askb450_0ma _cod_depositor_comments 'Adding full bibliography for 7710305--7710325.cif.' _cod_original_cell_volume 3963.2(8) _cod_database_code 7710312 _shelx_shelxl_version_number 2014/7 _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_estimated_absorpt_t_max 0.962 _shelx_estimated_absorpt_t_min 0.880 _olex2_refinement_description ; 1. Others Fixed Uiso: H1(0.061) H2(0.077) H3(0.082) H4(0.07) H8(0.073) H9(0.091) H10(0.09) H11(0.087) H12(0.074) H14(0.068) H15(0.078) H17(0.071) H18(0.059) Fixed X: H1(0.484739) H2(0.447439) H3(0.31967) H4(0.23198) H8(0.162821) H9(0.03278) H10(-0.03135) H11(0.03292) H12(0.16279) H14(0.26809) H15(0.21021) H17(0.1734) H18(0.22841) Fixed Y: H1(0.42205) H2(0.436568) H3(0.439528) H4(0.4297) H8(0.522381) H9(0.52702) H10(0.42599) H11(0.32227) H12(0.316429) H14(0.50787) H15(0.49229) H17(0.274488) H18(0.289669) Fixed Z: Fe1(0.5) H1(0.276039) H2(0.097301) H3(0.05576) H4(0.19683) H8(0.464729) H9(0.443589) H10(0.37359) H11(0.3127) H12(0.33168) H14(0.65691) H15(0.82569) H17(0.760241) H18(0.58906) ; _shelx_res_file ; askb450_0ma.res created by SHELXL-2014/7 TITL askb450_0ma in P212121 #19 New: P43212 CELL 0.71073 17.7562 17.7562 12.5703 90 90 90 ZERR 2 0.0015 0.0015 0.0013 0 0 0 LATT -1 SYMM 0.5-Y,0.5+X,0.75+Z SYMM -X,-Y,0.5+Z SYMM 0.5+Y,0.5-X,0.25+Z SYMM 0.5+X,0.5-Y,0.25-Z SYMM +Y,+X,-Z SYMM 0.5-X,0.5+Y,0.75-Z SYMM -Y,-X,0.5-Z SFAC C H Cl Fe N S UNIT 152 104 8 4 24 8 L.S. 10 PLAN -20 SIZE 0.2 0.06 0.06 TEMP 175 CONF fmap 2 acta SHEL 20 0.83 OMIT 1 1 0 REM REM REM WGHT 0.071300 4.244200 FVAR 0.12457 FE1 4 0.415281 0.415281 10.500000 10.50000 0.08221 0.08221 = 0.07820 0.00679 -0.00679 -0.01160 CL1 3 0.149462 0.371944 0.921570 11.00000 0.21739 0.29020 = 0.10753 -0.02177 0.06881 -0.05159 S1 6 0.677416 0.389255 0.428054 11.00000 0.11541 0.18806 = 0.34866 0.01637 0.03041 0.01503 N1 5 0.380624 0.421998 0.336304 11.00000 0.06457 0.10069 = 0.08292 0.01614 0.00106 -0.01652 N2 5 0.291378 0.411729 0.501363 11.00000 0.07818 0.05853 = 0.07796 0.00538 0.00305 -0.00131 N3 5 0.529446 0.411689 0.466615 11.00000 0.09658 0.09651 = 0.13228 0.00727 -0.01259 -0.01404 C1 1 0.427214 0.427016 0.254371 11.00000 0.09167 0.12643 = 0.09252 0.02374 0.00103 -0.00676 H1 2 10.484739 10.422050 10.276039 11.00000 10.06100 C2 1 0.403145 0.433081 0.151791 11.00000 0.10921 0.22899 = 0.08880 0.03272 0.02380 -0.01219 H2 2 10.447439 10.436568 10.097301 11.00000 10.07700 C3 1 0.329382 0.435486 0.132808 11.00000 0.12517 0.26638 = 0.07660 0.04885 0.01395 0.00946 H3 2 10.319670 10.439528 10.055760 11.00000 10.08200 C4 1 0.280380 0.428286 0.216329 11.00000 0.08441 0.22227 = 0.08867 0.03301 -0.01363 0.01830 H4 2 10.231980 10.429700 10.196830 11.00000 10.07000 C5 1 0.306977 0.421342 0.317009 11.00000 0.08302 0.08699 = 0.07495 0.01337 -0.00312 -0.00985 C6 1 0.257687 0.416820 0.412141 11.00000 0.07674 0.05929 = 0.08469 0.01720 -0.00841 -0.00407 C7 1 0.173910 0.418988 0.398874 11.00000 0.08381 0.08982 = 0.07966 0.01651 -0.00368 -0.00335 C8 1 0.135311 0.480395 0.426742 11.00000 0.08894 0.11885 = 0.11309 -0.00714 -0.00933 0.01567 H8 2 10.162821 10.522381 10.464729 11.00000 10.07300 C9 1 0.057084 0.483870 0.411108 11.00000 0.13973 0.16552 = 0.12386 -0.01566 0.01120 0.06988 H9 2 10.032780 10.527020 10.443589 11.00000 10.09100 C10 1 0.020983 0.420501 0.370431 11.00000 0.08327 0.17045 = 0.12111 0.01472 0.00079 0.01064 H10 2 9.968650 10.425990 10.373590 11.00000 10.09000 C11 1 0.057232 0.364074 0.340893 11.00000 0.11030 0.12999 = 0.14039 0.02057 -0.02337 -0.04822 H11 2 10.032920 10.322270 10.312700 11.00000 10.08700 C12 1 0.135770 0.359821 0.356269 11.00000 0.10730 0.09264 = 0.15969 0.01302 -0.02598 0.00451 H12 2 10.162790 10.316429 10.331680 11.00000 10.07400 C13 1 0.251013 0.403218 0.597635 11.00000 0.07213 0.07923 = 0.08170 0.00345 0.00138 -0.00628 C14 1 0.245804 0.461696 0.669193 11.00000 0.11302 0.10032 = 0.11650 -0.01471 0.01980 -0.02593 H14 2 10.268090 10.507870 10.656910 11.00000 10.06800 C15 1 0.214812 0.452729 0.768871 11.00000 0.13522 0.12274 = 0.09766 -0.04227 0.03268 -0.01514 H15 2 10.210210 10.492290 10.825690 11.00000 10.07800 C16 1 0.188790 0.384847 0.797434 11.00000 0.11399 0.16782 = 0.07845 -0.01295 0.01809 -0.01263 C17 1 0.191801 0.324919 0.729417 11.00000 0.10701 0.11331 = 0.11437 0.01783 0.02612 -0.00703 H17 2 10.173400 10.274488 10.760241 11.00000 10.07100 C18 1 0.222924 0.335440 0.628269 11.00000 0.09725 0.09324 = 0.09655 -0.00981 0.02516 -0.00513 H18 2 10.228410 10.289669 10.589060 11.00000 10.05900 C19 1 0.590387 0.401341 0.451101 11.00000 0.08973 0.08599 = 0.15380 0.01148 -0.01047 -0.00728 HKLF 4 REM askb450_0ma in P212121 #19 New: P43212 REM R1 = 0.0810 for 2355 Fo > 4sig(Fo) and 0.1290 for all 3631 data REM 222 parameters refined using 0 restraints END WGHT 0.0713 4.2442 REM Highest difference peak 0.401, deepest hole -0.228, 1-sigma level 0.056 Q1 1 0.6617 0.3716 0.5415 11.00000 0.05 0.40 Q2 1 0.6985 0.3838 0.4216 11.00000 0.05 0.27 Q3 1 0.3819 0.3819 0.5000 10.50000 0.05 0.26 Q4 1 0.1632 0.3063 0.8971 11.00000 0.05 0.22 Q5 1 0.5457 0.3572 0.4599 11.00000 0.05 0.22 Q6 1 0.0973 0.4414 0.4203 11.00000 0.05 0.20 Q7 1 0.4017 0.4596 0.5477 11.00000 0.05 0.20 Q8 1 0.5930 0.3803 0.5601 11.00000 0.05 0.20 Q9 1 0.2946 0.5108 0.4995 11.00000 0.05 0.19 Q10 1 0.5022 0.4147 0.5076 11.00000 0.05 0.18 Q11 1 0.1275 0.3366 0.4625 11.00000 0.05 0.18 Q12 1 0.6635 0.4399 0.3931 11.00000 0.05 0.18 Q13 1 0.3599 0.4786 0.3220 11.00000 0.05 0.18 Q14 1 0.8249 0.8989 0.0050 11.00000 0.05 0.17 Q15 1 0.4241 0.4450 0.3357 11.00000 0.05 0.17 Q16 1 0.1235 0.3745 0.8970 11.00000 0.05 0.17 Q17 1 0.4552 0.4407 0.5278 11.00000 0.05 0.17 Q18 1 0.8787 0.8787 0.0000 10.50000 0.05 0.16 Q19 1 0.8885 0.8450 0.0075 11.00000 0.05 0.16 Q20 1 0.1328 0.4009 0.4327 11.00000 0.05 0.15 ; _shelx_res_checksum 54511 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+3/4' '-x, -y, z+1/2' 'y+1/2, -x+1/2, z+1/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-x+1/2, y+1/2, -z+3/4' '-y, -x, -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 0.41528(7) 0.41528(7) 0.5000 0.0809(6) Uani 1 2 d S T P . . Cl1 Cl 0.1495(3) 0.3719(3) 0.9216(3) 0.205(2) Uani 1 1 d . . . . . S1 S 0.6774(3) 0.3893(3) 0.4281(6) 0.217(3) Uani 1 1 d . . . . . N1 N 0.3806(4) 0.4220(4) 0.3363(5) 0.083(2) Uani 1 1 d . . . . . N2 N 0.2914(4) 0.4117(3) 0.5014(6) 0.0716(16) Uani 1 1 d . . . . . N3 N 0.5294(5) 0.4117(5) 0.4666(7) 0.108(3) Uani 1 1 d . . . . . C1 C 0.4272(5) 0.4270(6) 0.2544(8) 0.104(3) Uani 1 1 d . . . . . H1 H 0.4847 0.4220 0.2760 0.061 Uiso 1 1 d . . . . . C2 C 0.4031(8) 0.4331(9) 0.1518(9) 0.142(5) Uani 1 1 d . . . . . H2 H 0.4474 0.4366 0.0973 0.077 Uiso 1 1 d . . . . . C3 C 0.3294(9) 0.4355(10) 0.1328(9) 0.156(6) Uani 1 1 d . . . . . H3 H 0.3197 0.4395 0.0558 0.082 Uiso 1 1 d . . . . . C4 C 0.2804(6) 0.4283(9) 0.2163(8) 0.132(5) Uani 1 1 d . . . . . H4 H 0.2320 0.4297 0.1968 0.070 Uiso 1 1 d . . . . . C5 C 0.3070(5) 0.4213(5) 0.3170(7) 0.082(2) Uani 1 1 d . . . . . C6 C 0.2577(5) 0.4168(5) 0.4121(7) 0.074(2) Uani 1 1 d . . . . . C7 C 0.1739(5) 0.4190(6) 0.3989(7) 0.084(2) Uani 1 1 d . . . . . C8 C 0.1353(7) 0.4804(7) 0.4267(9) 0.107(3) Uani 1 1 d . . . . . H8 H 0.1628 0.5224 0.4647 0.073 Uiso 1 1 d . . . . . C9 C 0.0571(9) 0.4839(10) 0.4111(12) 0.143(5) Uani 1 1 d . . . . . H9 H 0.0328 0.5270 0.4436 0.091 Uiso 1 1 d . . . . . C10 C 0.0210(7) 0.4205(11) 0.3704(12) 0.125(4) Uani 1 1 d . . . . . H10 H -0.0314 0.4260 0.3736 0.090 Uiso 1 1 d . . . . . C11 C 0.0572(8) 0.3641(8) 0.3409(12) 0.127(4) Uani 1 1 d . . . . . H11 H 0.0329 0.3223 0.3127 0.087 Uiso 1 1 d . . . . . C12 C 0.1358(7) 0.3598(7) 0.3563(10) 0.120(4) Uani 1 1 d . . . . . H12 H 0.1628 0.3164 0.3317 0.074 Uiso 1 1 d . . . . . C13 C 0.2510(5) 0.4032(5) 0.5976(7) 0.078(2) Uani 1 1 d . . . . . C14 C 0.2458(7) 0.4617(7) 0.6692(9) 0.110(4) Uani 1 1 d . . . . . H14 H 0.2681 0.5079 0.6569 0.068 Uiso 1 1 d . . . . . C15 C 0.2148(7) 0.4527(8) 0.7689(9) 0.119(4) Uani 1 1 d . . . . . H15 H 0.2102 0.4923 0.8257 0.078 Uiso 1 1 d . . . . . C16 C 0.1888(7) 0.3848(9) 0.7974(8) 0.120(4) Uani 1 1 d . . . . . C17 C 0.1918(6) 0.3249(7) 0.7294(10) 0.112(3) Uani 1 1 d . . . . . H17 H 0.1734 0.2745 0.7602 0.071 Uiso 1 1 d . . . . . C18 C 0.2229(6) 0.3354(6) 0.6283(8) 0.096(3) Uani 1 1 d . . . . . H18 H 0.2284 0.2897 0.5891 0.059 Uiso 1 1 d . . . . . C19 C 0.5904(7) 0.4013(6) 0.4511(10) 0.110(3) Uani 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 0.0822(7) 0.0822(7) 0.0782(10) 0.0068(7) -0.0068(7) -0.0116(10) Cl1 0.217(5) 0.290(6) 0.108(2) -0.022(3) 0.069(3) -0.052(4) S1 0.115(3) 0.188(5) 0.349(8) 0.016(5) 0.030(4) 0.015(3) N1 0.065(4) 0.101(5) 0.083(4) 0.016(4) 0.001(4) -0.017(4) N2 0.078(4) 0.059(4) 0.078(4) 0.005(4) 0.003(4) -0.001(3) N3 0.097(6) 0.097(6) 0.132(7) 0.007(5) -0.013(5) -0.014(5) C1 0.092(7) 0.126(8) 0.093(6) 0.024(7) 0.001(6) -0.007(5) C2 0.109(10) 0.229(16) 0.089(7) 0.033(8) 0.024(7) -0.012(10) C3 0.125(11) 0.27(2) 0.077(7) 0.049(9) 0.014(7) 0.009(11) C4 0.084(7) 0.222(15) 0.089(7) 0.033(8) -0.014(6) 0.018(8) C5 0.083(6) 0.087(6) 0.075(5) 0.013(5) -0.003(5) -0.010(5) C6 0.077(5) 0.059(5) 0.085(5) 0.017(5) -0.008(4) -0.004(4) C7 0.084(6) 0.090(7) 0.080(5) 0.017(6) -0.004(5) -0.003(6) C8 0.089(8) 0.119(9) 0.113(8) -0.007(7) -0.009(6) 0.016(7) C9 0.140(13) 0.166(14) 0.124(10) -0.016(10) 0.011(9) 0.070(11) C10 0.083(8) 0.170(15) 0.121(9) 0.015(11) 0.001(7) 0.011(10) C11 0.110(11) 0.130(11) 0.140(11) 0.021(10) -0.023(8) -0.048(8) C12 0.107(9) 0.093(8) 0.160(11) 0.013(8) -0.026(8) 0.005(7) C13 0.072(5) 0.079(6) 0.082(5) 0.003(5) 0.001(4) -0.006(5) C14 0.113(8) 0.100(8) 0.117(8) -0.015(7) 0.020(7) -0.026(6) C15 0.135(10) 0.123(9) 0.098(8) -0.042(7) 0.033(7) -0.015(8) C16 0.114(9) 0.168(13) 0.078(6) -0.013(8) 0.018(6) -0.013(9) C17 0.107(8) 0.113(8) 0.114(8) 0.018(7) 0.026(7) -0.007(6) C18 0.097(7) 0.093(7) 0.097(6) -0.010(6) 0.025(6) -0.005(5) C19 0.090(8) 0.086(7) 0.154(10) 0.011(6) -0.010(7) -0.007(6) 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' 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 _geom_angle_publ_flag N1 Fe1 N1 161.2(4) 6_556 . ? N1 Fe1 N2 92.3(3) . 6_556 ? N1 Fe1 N2 73.9(3) . . ? N1 Fe1 N2 73.9(3) 6_556 6_556 ? N1 Fe1 N2 92.3(3) 6_556 . ? N2 Fe1 N2 86.7(3) 6_556 . ? N3 Fe1 N1 95.0(3) 6_556 6_556 ? N3 Fe1 N1 97.5(3) 6_556 . ? N3 Fe1 N1 95.0(3) . . ? N3 Fe1 N1 97.5(3) . 6_556 ? N3 Fe1 N2 168.2(3) . . ? N3 Fe1 N2 89.8(3) . 6_556 ? N3 Fe1 N2 168.2(3) 6_556 6_556 ? N3 Fe1 N2 89.8(3) 6_556 . ? N3 Fe1 N3 95.8(5) 6_556 . ? C1 N1 Fe1 124.7(6) . . ? C1 N1 C5 118.2(8) . . ? C5 N1 Fe1 117.1(6) . . ? C6 N2 Fe1 117.4(6) . . ? C6 N2 C13 121.5(7) . . ? C13 N2 Fe1 121.1(5) . . ? C19 N3 Fe1 172.1(10) . . ? N1 C1 C2 123.1(10) . . ? C3 C2 C1 118.7(10) . . ? C2 C3 C4 119.0(11) . . ? C5 C4 C3 120.2(10) . . ? N1 C5 C4 120.8(9) . . ? N1 C5 C6 115.7(7) . . ? C4 C5 C6 123.5(8) . . ? N2 C6 C5 115.9(7) . . ? N2 C6 C7 124.5(8) . . ? C5 C6 C7 119.7(7) . . ? C8 C7 C6 120.1(10) . . ? C8 C7 C12 118.6(10) . . ? C12 C7 C6 121.2(10) . . ? C7 C8 C9 120.5(12) . . ? C10 C9 C8 118.1(12) . . ? C11 C10 C9 121.4(13) . . ? C10 C11 C12 120.8(13) . . ? C7 C12 C11 120.3(12) . . ? C14 C13 N2 120.8(9) . . ? C18 C13 N2 121.5(8) . . ? C18 C13 C14 117.3(9) . . ? C13 C14 C15 122.3(10) . . ? C16 C15 C14 119.0(10) . . ? C15 C16 Cl1 120.1(11) . . ? C15 C16 C17 121.3(10) . . ? C17 C16 Cl1 118.6(11) . . ? C16 C17 C18 118.7(10) . . ? C13 C18 C17 121.4(10) . . ? N3 C19 S1 178.2(11) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Fe1 N1 2.151(7) 6_556 ? Fe1 N1 2.151(7) . ? Fe1 N2 2.201(6) . ? Fe1 N2 2.201(6) 6_556 ? Fe1 N3 2.071(10) . ? Fe1 N3 2.071(10) 6_556 ? Cl1 C16 1.725(11) . ? S1 C19 1.587(12) . ? N1 C1 1.324(11) . ? N1 C5 1.330(11) . ? N2 C6 1.274(10) . ? N2 C13 1.415(10) . ? N3 C19 1.115(12) . ? C1 C2 1.363(15) . ? C2 C3 1.332(17) . ? C3 C4 1.370(15) . ? C4 C5 1.356(12) . ? C5 C6 1.484(12) . ? C6 C7 1.497(12) . ? C7 C8 1.335(14) . ? C7 C12 1.360(15) . ? C8 C9 1.404(18) . ? C9 C10 1.39(2) . ? C10 C11 1.247(18) . ? C11 C12 1.410(17) . ? C13 C14 1.377(14) . ? C13 C18 1.358(13) . ? C14 C15 1.378(15) . ? C15 C16 1.340(17) . ? C16 C17 1.366(16) . ? C17 C18 1.399(14) . ? 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 _geom_torsion_publ_flag Fe1 N1 C1 C2 -178.3(10) . . . . ? Fe1 N1 C5 C4 177.5(10) . . . . ? Fe1 N1 C5 C6 0.6(11) . . . . ? Fe1 N2 C6 C5 2.5(10) . . . . ? Fe1 N2 C6 C7 -177.0(7) . . . . ? Fe1 N2 C13 C14 73.1(11) . . . . ? Fe1 N2 C13 C18 -99.8(9) . . . . ? Cl1 C16 C17 C18 179.3(9) . . . . ? N1 C1 C2 C3 1(2) . . . . ? N1 C5 C6 N2 -2.1(12) . . . . ? N1 C5 C6 C7 177.5(8) . . . . ? N2 C6 C7 C8 72.3(13) . . . . ? N2 C6 C7 C12 -109.2(11) . . . . ? N2 C13 C14 C15 -172.1(11) . . . . ? N2 C13 C18 C17 171.5(10) . . . . ? C1 N1 C5 C4 -2.3(16) . . . . ? C1 N1 C5 C6 -179.1(9) . . . . ? C1 C2 C3 C4 -3(3) . . . . ? C2 C3 C4 C5 2(3) . . . . ? C3 C4 C5 N1 1(2) . . . . ? C3 C4 C5 C6 177.1(13) . . . . ? C4 C5 C6 N2 -178.8(11) . . . . ? C4 C5 C6 C7 0.7(16) . . . . ? C5 N1 C1 C2 1.4(16) . . . . ? C5 C6 C7 C8 -107.2(11) . . . . ? C5 C6 C7 C12 71.3(12) . . . . ? C6 N2 C13 C14 -107.7(11) . . . . ? C6 N2 C13 C18 79.4(11) . . . . ? C6 C7 C8 C9 177.8(11) . . . . ? C6 C7 C12 C11 -177.7(11) . . . . ? C7 C8 C9 C10 3(2) . . . . ? C8 C7 C12 C11 0.8(18) . . . . ? C8 C9 C10 C11 -5(2) . . . . ? C9 C10 C11 C12 6(2) . . . . ? C10 C11 C12 C7 -3(2) . . . . ? C12 C7 C8 C9 -0.7(18) . . . . ? C13 N2 C6 C5 -176.8(8) . . . . ? C13 N2 C6 C7 3.7(13) . . . . ? C13 C14 C15 C16 0(2) . . . . ? C14 C13 C18 C17 -1.7(16) . . . . ? C14 C15 C16 Cl1 -179.8(11) . . . . ? C14 C15 C16 C17 -1(2) . . . . ? C15 C16 C17 C18 0(2) . . . . ? C16 C17 C18 C13 1.1(17) . . . . ? C18 C13 C14 C15 1.1(18) . . . . ?