#------------------------------------------------------------------------------ #$Date: 2026-06-04 17:59:58 +0100 (Thu, 04 Jun 2026) $ #$Revision: 306213 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721085.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_7721085 loop_ _publ_author_name 'Wang, Shi-Qiang' 'Darwish, Shaza' 'Xu, Shan' 'Wang, Rong' 'Zaworotko, Michael J.' _publ_section_title ; Aromatic guest-induced layer expansion and phase switching in a 2D square lattice coordination network. ; _journal_issue 20 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 8033 _journal_page_last 8039 _journal_paper_doi 10.1039/d6dt00929h _journal_volume 55 _journal_year 2026 _chemical_formula_moiety 'C22 H16 Fe N6 S2, 2(C7 H8)' _chemical_formula_sum 'C36 H32 Fe N6 S2' _chemical_formula_weight 668.64 _chemical_name_common sql-1-Fe-NCS?2MB _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-09-23 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2026-04-06 deposited with the CCDC. 2026-05-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 99.3030(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 21.3414(11) _cell_length_b 11.5792(6) _cell_length_c 12.9982(6) _cell_measurement_reflns_used 8711 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 26.02 _cell_measurement_theta_min 3.18 _cell_volume 3169.8(3) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'XT (Sheldrick, 2015)' _diffrn_ambient_temperature 100.0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.994 _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 0.0326 _diffrn_reflns_av_unetI/netI 0.0282 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 18356 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.078 _diffrn_reflns_theta_min 2.655 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.644 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.6936 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0483 before and 0.0433 after correction. The Ratio of minimum to maximum transmission is 0.9306. The \l/2 correction factor is Not present. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.401 _exptl_crystal_description block _exptl_crystal_F_000 1392 _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.13 _refine_diff_density_max 1.838 _refine_diff_density_min -1.562 _refine_diff_density_rms 0.145 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 195 _refine_ls_number_reflns 3123 _refine_ls_number_restraints 33 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all 0.1032 _refine_ls_R_factor_gt 0.0879 _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^)+(0.1143P)^2^+52.4096P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2224 _refine_ls_wR_factor_ref 0.2350 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2620 _reflns_number_total 3123 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00929h2.cif _cod_data_source_block sql-1-Fe-NCS-2MB _cod_database_code 7721085 _shelx_shelxl_version_number 2018/3 _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 0.921 _shelx_estimated_absorpt_t_min 0.877 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C00N-C2 2.38 with sigma of 0.02 C2-C00O 2.75 with sigma of 0.02 C00M-C2 1.6 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C2) \\sim Ueq, Uanis(C00M) \\sim Ueq, Uanis(C00N) \\sim Ueq, Uanis(C00O) \\sim Ueq, Uanis(C00L) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4.a Aromatic/amide H refined with riding coordinates: C009(H009), C00A(H00A), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I), C00O(H00O), C00N(H00N), C00L(H00L), C00J(H00J), C00K(H00K) 4.b Fitted hexagon refined as free rotating group: C00O(C00M,C00N,C00L,C00J,C00K) 4.c Idealised Me refined as rotating group: C2(H2A,H2B,H2C) ; _shelx_res_file ; TITL p_a.res in C2/c p.res created by SHELXL-2018/3 at 12:12:11 on 23-Sep-2024 REM Old TITL p in C2/c REM SHELXT solution in C2/c REM R1 0.170, Rweak 0.011, Alpha 0.056, Orientation as input REM Formula found by SHELXT: C34 N6 S2 Fe CELL 0.71073 21.3414 11.5792 12.9982 90 99.303 90 ZERR 4 0.0011 0.0006 0.0006 0 0.001 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Fe N S UNIT 144 128 4 24 8 ISOR 0.01 0.02 C2 C00M C00N C00O C00L ISOR 0.01 0.02 C2 DFIX 2.38 C00N C2 DFIX 2.75 C2 C00O DFIX 1.6 C00M C2 L.S. 5 PLAN 1 SIZE 0.13 0.16 0.21 TEMP -173.15 CONF BOND $H list 4 MORE -1 fmap 2 acta OMIT -1 1 1 REM REM REM WGHT 0.114300 52.409599 FVAR 0.30958 FE01 3 0.500000 0.779734 0.250000 10.50000 0.01191 0.00918 = 0.01314 0.00000 0.00267 0.00000 S002 5 0.378748 0.829700 0.527751 11.00000 0.02773 0.07722 = 0.03899 -0.02392 0.01662 -0.00096 N003 4 0.500000 -0.026026 0.250000 10.50000 0.01016 0.01195 = 0.01816 0.00000 0.00015 0.00000 N004 4 0.461284 0.775699 0.389027 11.00000 0.01684 0.01523 = 0.01619 -0.00001 0.00431 -0.00014 N005 4 0.500000 0.587455 0.250000 10.50000 0.03154 0.01166 = 0.02033 0.00000 0.00925 0.00000 N006 4 0.402826 0.775044 0.157726 11.00000 0.01151 0.01693 = 0.01584 -0.00271 0.00190 -0.00249 C007 1 0.500000 0.217508 0.250000 10.50000 0.02609 0.01563 = 0.02167 0.00000 0.00497 0.00000 C008 1 0.500000 0.344848 0.250000 10.50000 0.03109 0.01600 = 0.02284 0.00000 0.01124 0.00000 C009 1 0.467839 0.035289 0.312400 11.00000 0.02611 0.01433 = 0.02526 0.00175 0.01013 -0.00099 AFIX 43 H009 2 0.444226 -0.005737 0.356554 11.00000 -1.20000 AFIX 0 C00A 1 0.467260 0.154881 0.315809 11.00000 0.02945 0.01546 = 0.02822 -0.00291 0.01082 -0.00079 AFIX 43 H00A 2 0.444688 0.193872 0.362711 11.00000 -1.20000 AFIX 0 C00B 1 0.281897 0.755615 0.033124 11.00000 0.01567 0.01564 = 0.01662 -0.00560 0.00409 -0.00206 C00C 1 0.426665 0.797757 0.446262 11.00000 0.01850 0.01883 = 0.02062 -0.00292 -0.00079 -0.00326 C00D 1 0.298676 0.692188 0.123791 11.00000 0.01744 0.03042 = 0.01861 0.00232 0.00169 -0.01290 AFIX 43 H00D 2 0.269047 0.639958 0.145462 11.00000 -1.20000 AFIX 0 C00E 1 0.358413 0.704449 0.183083 11.00000 0.01939 0.02497 = 0.01756 0.00225 0.00105 -0.00683 AFIX 43 H00E 2 0.368219 0.660153 0.245118 11.00000 -1.20000 AFIX 0 C00F 1 0.328353 0.830097 0.006758 11.00000 0.02051 0.02394 = 0.02129 0.00679 -0.00090 -0.00505 AFIX 43 H00F 2 0.319706 0.875778 -0.054609 11.00000 -1.20000 AFIX 0 C00G 1 0.386738 0.837244 0.069854 11.00000 0.01664 0.02165 = 0.02720 0.00704 -0.00043 -0.00848 AFIX 43 H00G 2 0.417317 0.888915 0.050256 11.00000 -1.20000 AFIX 0 C00H 1 0.488341 0.407179 0.157805 11.00000 0.04979 0.01451 = 0.02110 -0.00177 0.00872 -0.00135 AFIX 43 H00H 2 0.480225 0.368151 0.092722 11.00000 -1.20000 AFIX 0 C00I 1 0.488610 0.526878 0.161249 11.00000 0.05122 0.01475 = 0.02055 0.00167 0.01154 0.00209 AFIX 43 H00I 2 0.480274 0.568032 0.097269 11.00000 -1.20000 AFIX 66 C00O 1 0.235020 1.025801 0.128187 11.00000 0.08785 0.12553 = 0.06574 -0.03329 0.01838 0.03302 AFIX 43 H00O 2 0.236118 1.075436 0.070310 11.00000 -1.20000 AFIX 65 C00M 1 0.179374 0.967731 0.138521 11.00000 0.08405 0.09161 = 0.05589 -0.04466 -0.01627 0.05706 C00N 1 0.177768 0.895108 0.223204 11.00000 0.07957 0.08360 = 0.11679 -0.06395 0.02175 -0.01150 AFIX 43 H00N 2 0.139736 0.855420 0.230266 11.00000 -1.20000 AFIX 65 C00L 1 0.231808 0.880556 0.297552 11.00000 0.06636 0.06865 = 0.09766 -0.02744 0.02829 -0.01046 AFIX 43 H00L 2 0.230710 0.830921 0.355429 11.00000 -1.20000 AFIX 65 C00J 1 0.287455 0.938625 0.287220 11.00000 0.04513 0.05169 = 0.06059 -0.02060 0.02419 0.00243 AFIX 43 H00J 2 0.324389 0.928679 0.338034 11.00000 -1.20000 AFIX 65 C00K 1 0.289062 1.011248 0.202538 11.00000 0.05983 0.11024 = 0.04210 -0.02653 0.01892 0.01273 AFIX 43 H00K 2 0.327094 1.050936 0.195476 11.00000 -1.20000 AFIX 0 C2 1 0.120247 0.980707 0.054057 11.00000 0.12670 0.16730 = 0.13208 -0.04203 -0.02267 0.06290 AFIX 137 H2A 2 0.110087 0.906090 0.019817 11.00000 -1.50000 H2B 2 0.128781 1.037648 0.002284 11.00000 -1.50000 H2C 2 0.084252 1.006639 0.086329 11.00000 -1.50000 AFIX 0 HKLF 4 REM p_a.res in C2/c REM wR2 = 0.2350, GooF = S = 1.033, Restrained GooF = 1.088 for all data REM R1 = 0.0879 for 2620 Fo > 4sig(Fo) and 0.1032 for all 3123 data REM 195 parameters refined using 33 restraints END WGHT 0.1143 52.4101 REM Highest difference peak 1.838, deepest hole -1.562, 1-sigma level 0.145 Q1 1 0.2010 1.0551 0.0311 11.00000 0.05 1.84 ; _shelx_res_checksum 22912 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 Fe01 Fe 0.500000 0.77973(8) 0.250000 0.0113(3) Uani 1 2 d S T P . . S002 S 0.37875(8) 0.82970(19) 0.52775(14) 0.0467(5) Uani 1 1 d . . . . . N003 N 0.500000 -0.0260(5) 0.250000 0.0137(11) Uani 1 2 d S T P . . N004 N 0.46128(19) 0.7757(4) 0.3890(3) 0.0159(8) Uani 1 1 d . . . . . N005 N 0.500000 0.5875(5) 0.250000 0.0206(13) Uani 1 2 d S T P . . N006 N 0.40283(18) 0.7750(4) 0.1577(3) 0.0148(8) Uani 1 1 d . . . . . C007 C 0.500000 0.2175(6) 0.250000 0.0210(15) Uani 1 2 d S T P . . C008 C 0.500000 0.3448(6) 0.250000 0.0226(16) Uani 1 2 d S T P . . C009 C 0.4678(3) 0.0353(4) 0.3124(4) 0.0212(11) Uani 1 1 d . . . . . H009 H 0.444226 -0.005737 0.356554 0.025 Uiso 1 1 calc R U . . . C00A C 0.4673(3) 0.1549(5) 0.3158(4) 0.0237(11) Uani 1 1 d . . . . . H00A H 0.444688 0.193872 0.362711 0.028 Uiso 1 1 calc R U . . . C00B C 0.2819(2) 0.7556(4) 0.0331(4) 0.0158(10) Uani 1 1 d . . . . . C00C C 0.4267(2) 0.7978(4) 0.4463(4) 0.0198(11) Uani 1 1 d . . . . . C00D C 0.2987(2) 0.6922(5) 0.1238(4) 0.0223(11) Uani 1 1 d . . . . . H00D H 0.269047 0.639958 0.145462 0.027 Uiso 1 1 calc R U . . . C00E C 0.3584(2) 0.7044(5) 0.1831(4) 0.0209(11) Uani 1 1 d . . . . . H00E H 0.368219 0.660153 0.245118 0.025 Uiso 1 1 calc R U . . . C00F C 0.3284(2) 0.8301(5) 0.0068(4) 0.0224(11) Uani 1 1 d . . . . . H00F H 0.319706 0.875778 -0.054609 0.027 Uiso 1 1 calc R U . . . C00G C 0.3867(2) 0.8372(5) 0.0699(4) 0.0223(11) Uani 1 1 d . . . . . H00G H 0.417317 0.888915 0.050256 0.027 Uiso 1 1 calc R U . . . C00H C 0.4883(3) 0.4072(5) 0.1578(4) 0.0281(13) Uani 1 1 d . . . . . H00H H 0.480225 0.368151 0.092722 0.034 Uiso 1 1 calc R U . . . C00I C 0.4886(3) 0.5269(5) 0.1612(4) 0.0282(13) Uani 1 1 d . . . . . H00I H 0.480274 0.568032 0.097269 0.034 Uiso 1 1 calc R U . . . C00O C 0.2350(3) 1.0258(6) 0.1282(4) 0.092(4) Uani 1 1 d DG U . . . H00O H 0.236118 1.075436 0.070310 0.111 Uiso 1 1 calc R U . . . C00M C 0.1794(3) 0.9677(6) 0.1385(5) 0.080(3) Uani 1 1 d DG U . . . C00N C 0.1778(2) 0.8951(6) 0.2232(6) 0.093(4) Uani 1 1 d DG U . . . H00N H 0.139736 0.855420 0.230266 0.111 Uiso 1 1 calc R U . . . C00L C 0.2318(3) 0.8806(5) 0.2976(5) 0.076(3) Uani 1 1 d G U . . . H00L H 0.230710 0.830921 0.355429 0.091 Uiso 1 1 calc R U . . . C00J C 0.2875(2) 0.9386(5) 0.2872(4) 0.0507(19) Uani 1 1 d G . . . . H00J H 0.324389 0.928679 0.338034 0.061 Uiso 1 1 calc R U . . . C00K C 0.2891(3) 1.0112(5) 0.2025(4) 0.070(3) Uani 1 1 d G . . . . H00K H 0.327094 1.050936 0.195476 0.083 Uiso 1 1 calc R U . . . C2 C 0.1202(6) 0.9807(15) 0.0541(11) 0.147(7) Uani 1 1 d D U . . . H2A H 0.110087 0.906090 0.019817 0.220 Uiso 1 1 calc R U . . . H2B H 0.128781 1.037648 0.002284 0.220 Uiso 1 1 calc R U . . . H2C H 0.084252 1.006639 0.086329 0.220 Uiso 1 1 calc R U . . . 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 Fe01 0.0119(5) 0.0092(5) 0.0131(5) 0.000 0.0027(3) 0.000 S002 0.0277(8) 0.0772(14) 0.0390(9) -0.0239(9) 0.0166(7) -0.0010(8) N003 0.010(3) 0.012(3) 0.018(3) 0.000 0.000(2) 0.000 N004 0.017(2) 0.015(2) 0.016(2) 0.0000(16) 0.0043(16) -0.0001(16) N005 0.032(3) 0.012(3) 0.020(3) 0.000 0.009(3) 0.000 N006 0.0115(19) 0.017(2) 0.0158(19) -0.0027(16) 0.0019(15) -0.0025(16) C007 0.026(4) 0.016(4) 0.022(4) 0.000 0.005(3) 0.000 C008 0.031(4) 0.016(4) 0.023(4) 0.000 0.011(3) 0.000 C009 0.026(3) 0.014(2) 0.025(3) 0.002(2) 0.010(2) -0.001(2) C00A 0.029(3) 0.015(3) 0.028(3) -0.003(2) 0.011(2) -0.001(2) C00B 0.016(2) 0.016(2) 0.017(2) -0.0056(18) 0.0041(19) -0.0021(18) C00C 0.018(2) 0.019(3) 0.021(2) -0.003(2) -0.001(2) -0.003(2) C00D 0.017(2) 0.030(3) 0.019(2) 0.002(2) 0.0017(19) -0.013(2) C00E 0.019(2) 0.025(3) 0.018(2) 0.002(2) 0.0010(19) -0.007(2) C00F 0.021(3) 0.024(3) 0.021(3) 0.007(2) -0.001(2) -0.005(2) C00G 0.017(2) 0.022(3) 0.027(3) 0.007(2) 0.000(2) -0.008(2) C00H 0.050(4) 0.015(3) 0.021(3) -0.002(2) 0.009(2) -0.001(2) C00I 0.051(4) 0.015(3) 0.021(3) 0.002(2) 0.012(2) 0.002(2) C00O 0.088(6) 0.126(8) 0.066(5) -0.033(5) 0.018(5) 0.033(6) C00M 0.084(6) 0.092(6) 0.056(5) -0.045(5) -0.016(4) 0.057(5) C00N 0.080(6) 0.084(6) 0.117(7) -0.064(6) 0.022(6) -0.012(5) C00L 0.066(5) 0.069(5) 0.098(6) -0.027(5) 0.028(5) -0.010(4) C00J 0.045(4) 0.052(5) 0.061(5) -0.021(4) 0.024(4) 0.002(3) C00K 0.060(5) 0.110(8) 0.042(4) -0.027(5) 0.019(4) 0.013(5) C2 0.127(11) 0.167(13) 0.132(11) -0.042(10) -0.023(9) 0.063(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' 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 N004 Fe01 N003 91.27(11) 2_655 1_565 ? N004 Fe01 N003 91.27(11) . 1_565 ? N004 Fe01 N004 177.5(2) 2_655 . ? N004 Fe01 N005 88.73(11) 2_655 . ? N004 Fe01 N005 88.73(11) . . ? N004 Fe01 N006 90.07(15) 2_655 2_655 ? N004 Fe01 N006 89.87(15) 2_655 . ? N004 Fe01 N006 90.07(15) . . ? N004 Fe01 N006 89.87(15) . 2_655 ? N005 Fe01 N003 180.0 . 1_565 ? N006 Fe01 N003 91.40(11) . 1_565 ? N006 Fe01 N003 91.40(11) 2_655 1_565 ? N006 Fe01 N005 88.60(11) 2_655 . ? N006 Fe01 N005 88.60(11) . . ? N006 Fe01 N006 177.2(2) 2_655 . ? C009 N003 Fe01 121.8(3) 2_655 1_545 ? C009 N003 Fe01 121.8(3) . 1_545 ? C009 N003 C009 116.4(6) . 2_655 ? C00C N004 Fe01 157.8(4) . . ? C00I N005 Fe01 121.6(3) 2_655 . ? C00I N005 Fe01 121.6(3) . . ? C00I N005 C00I 116.8(6) . 2_655 ? C00E N006 Fe01 121.4(3) . . ? C00E N006 C00G 116.3(4) . . ? C00G N006 Fe01 122.2(3) . . ? C00A C007 C008 121.4(3) . . ? C00A C007 C008 121.4(3) 2_655 . ? C00A C007 C00A 117.2(7) 2_655 . ? C00H C008 C007 121.4(3) 2_655 . ? C00H C008 C007 121.4(3) . . ? C00H C008 C00H 117.3(7) . 2_655 ? N003 C009 H009 118.2 . . ? N003 C009 C00A 123.7(5) . . ? C00A C009 H009 118.2 . . ? C007 C00A H00A 120.2 . . ? C009 C00A C007 119.5(5) . . ? C009 C00A H00A 120.2 . . ? C00D C00B C00B 122.0(5) . 7_565 ? C00D C00B C00F 116.1(4) . . ? C00F C00B C00B 121.9(6) . 7_565 ? N004 C00C S002 179.2(5) . . ? C00B C00D H00D 119.8 . . ? C00B C00D C00E 120.4(5) . . ? C00E C00D H00D 119.8 . . ? N006 C00E C00D 123.5(5) . . ? N006 C00E H00E 118.2 . . ? C00D C00E H00E 118.2 . . ? C00B C00F H00F 120.0 . . ? C00G C00F C00B 120.0(5) . . ? C00G C00F H00F 120.0 . . ? N006 C00G C00F 123.7(5) . . ? N006 C00G H00G 118.2 . . ? C00F C00G H00G 118.2 . . ? C008 C00H H00H 120.2 . . ? C008 C00H C00I 119.5(5) . . ? C00I C00H H00H 120.2 . . ? N005 C00I C00H 123.4(5) . . ? N005 C00I H00I 118.3 . . ? C00H C00I H00I 118.3 . . ? C00M C00O H00O 120.0 . . ? C00M C00O C00K 120.0 . . ? C00K C00O H00O 120.0 . . ? C00O C00M C2 119.9(7) . . ? C00N C00M C00O 120.0 . . ? C00N C00M C2 120.1(7) . . ? C00M C00N H00N 120.0 . . ? C00M C00N C00L 120.0 . . ? C00L C00N H00N 120.0 . . ? C00N C00L H00L 120.0 . . ? C00J C00L C00N 120.0 . . ? C00J C00L H00L 120.0 . . ? C00L C00J H00J 120.0 . . ? C00L C00J C00K 120.0 . . ? C00K C00J H00J 120.0 . . ? C00O C00K H00K 120.0 . . ? C00J C00K C00O 120.0 . . ? C00J C00K H00K 120.0 . . ? C00M C2 H2A 109.5 . . ? C00M C2 H2B 109.5 . . ? C00M C2 H2C 109.5 . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? 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 Fe01 N003 2.249(6) 1_565 ? Fe01 N004 2.106(4) . ? Fe01 N004 2.106(4) 2_655 ? Fe01 N005 2.226(6) . ? Fe01 N006 2.222(4) 2_655 ? Fe01 N006 2.222(4) . ? S002 C00C 1.629(5) . ? N003 C009 1.346(6) . ? N003 C009 1.346(6) 2_655 ? N004 C00C 1.159(7) . ? N005 C00I 1.338(6) 2_655 ? N005 C00I 1.338(6) . ? N006 C00E 1.333(6) . ? N006 C00G 1.347(7) . ? C007 C008 1.474(10) . ? C007 C00A 1.392(7) . ? C007 C00A 1.392(7) 2_655 ? C008 C00H 1.387(7) . ? C008 C00H 1.387(7) 2_655 ? C009 H009 0.9500 . ? C009 C00A 1.386(7) . ? C00A H00A 0.9500 . ? C00B C00B 1.494(9) 7_565 ? C00B C00D 1.386(7) . ? C00B C00F 1.398(7) . ? C00D H00D 0.9500 . ? C00D C00E 1.386(7) . ? C00E H00E 0.9500 . ? C00F H00F 0.9500 . ? C00F C00G 1.379(7) . ? C00G H00G 0.9500 . ? C00H H00H 0.9500 . ? C00H C00I 1.387(8) . ? C00I H00I 0.9500 . ? C00O H00O 0.9500 . ? C00O C00M 1.3900 . ? C00O C00K 1.3900 . ? C00M C00N 1.3900 . ? C00M C2 1.540(10) . ? C00N H00N 0.9500 . ? C00N C00L 1.3900 . ? C00L H00L 0.9500 . ? C00L C00J 1.3900 . ? C00J H00J 0.9500 . ? C00J C00K 1.3900 . ? C00K H00K 0.9500 . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? 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 Fe01 N003 C009 C00A 179.1(4) 1_545 . . . ? Fe01 N005 C00I C00H 179.8(5) . . . . ? Fe01 N006 C00E C00D -175.1(4) . . . . ? Fe01 N006 C00G C00F 175.2(4) . . . . ? N003 C009 C00A C007 1.7(8) . . . . ? C007 C008 C00H C00I 179.8(4) . . . . ? C008 C007 C00A C009 179.2(4) . . . . ? C008 C00H C00I N005 0.4(9) . . . . ? C009 N003 C009 C00A -0.9(4) 2_655 . . . ? C00A C007 C008 C00H -132.6(4) . . . . ? C00A C007 C008 C00H 47.4(4) 2_655 . . . ? C00A C007 C008 C00H 47.4(4) . . . 2_655 ? C00A C007 C008 C00H -132.6(4) 2_655 . . 2_655 ? C00A C007 C00A C009 -0.8(4) 2_655 . . . ? C00B C00B C00D C00E 179.7(6) 7_565 . . . ? C00B C00B C00F C00G -179.6(6) 7_565 . . . ? C00B C00D C00E N006 -0.5(9) . . . . ? C00B C00F C00G N006 0.4(9) . . . . ? C00D C00B C00F C00G -0.1(8) . . . . ? C00E N006 C00G C00F -0.7(8) . . . . ? C00F C00B C00D C00E 0.2(8) . . . . ? C00G N006 C00E C00D 0.7(8) . . . . ? C00H C008 C00H C00I -0.2(4) 2_655 . . . ? C00I N005 C00I C00H -0.2(5) 2_655 . . . ? C00O C00M C00N C00L 0.0 . . . . ? C00M C00O C00K C00J 0.0 . . . . ? C00M C00N C00L C00J 0.0 . . . . ? C00N C00L C00J C00K 0.0 . . . . ? C00L C00J C00K C00O 0.0 . . . . ? C00K C00O C00M C00N 0.0 . . . . ? C00K C00O C00M C2 -177.9(8) . . . . ? C2 C00M C00N C00L 177.9(8) . . . . ?