#------------------------------------------------------------------------------ #$Date: 2011-01-03 12:48:23 +0000 (Mon, 03 Jan 2011) $ #$Revision: 5312 $ #$URL: svn://www.crystallography.net/cod/cif/4/4300819.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_4300819 loop_ _publ_author_name 'Daniel L. Reger' 'James R. Gardinier' 'Mark D. Smith' 'Ahmed M. Shahin' 'Gary J. Long' 'Leila Rebbouh' 'Fernande Grandjean' _publ_contact_author_address ; Department of Chemistry and Biochemistry University of South Carolina Columbia, South Carolina 29208 USA ; _publ_contact_author_email reger@mail.chem.sc.edu _publ_contact_author_fax '1 803 777 9521' _publ_contact_author_name 'Professor Daniel L. Reger' _publ_contact_author_phone '1 803 777 2587' _publ_section_title ; Polymorphism in Fe[(p-IC6H4)B(3-Mepz)3]2 (pz = Pyrazolyl): Impact of Supramolecular Structure on an Iron(II) Electronic Spin-State Crossover ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 1852 _journal_page_last 1866 _journal_volume 44 _journal_year 2005 _chemical_formula_moiety 'C30 H26 B2 Fe I2 N12' _chemical_formula_sum 'C30 H26 B2 Fe I2 N12' _chemical_formula_weight 885.90 _chemical_name_systematic ; ? ; _space_group_IT_number 60 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _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 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 18.0250(9) _cell_length_b 8.7070(4) _cell_length_c 20.7543(10) _cell_measurement_reflns_used 7428 _cell_measurement_temperature 150(1) _cell_measurement_theta_max 26.361 _cell_measurement_theta_min 2.264 _cell_volume 3257.3(3) _computing_cell_refinement 'SAINT+ NT V6.22 (Bruker, 2001)' _computing_data_collection 'SMART NT V5.625 (Bruker, 1998)' _computing_data_reduction 'SAINT+ NT V6.22' _computing_molecular_graphics 'SHELXTL V6.1 (Sheldrick, 2000)' _computing_publication_material 'SHELXTL V6.1' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 150(1) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker SMART APEX CCD diffractometer' _diffrn_measurement_method 'omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0386 _diffrn_reflns_av_sigmaI/netI 0.0218 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 27074 _diffrn_reflns_theta_full 26.41 _diffrn_reflns_theta_max 26.41 _diffrn_reflns_theta_min 1.96 _diffrn_standards_decay_% none _exptl_absorpt_coefficient_mu 2.402 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.7558 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS, Bruker, 2001)' _exptl_crystal_colour reddish-purple _exptl_crystal_density_diffrn 1.807 _exptl_crystal_density_method 'not measured' _exptl_crystal_description bar _exptl_crystal_F_000 1728 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.035 _refine_diff_density_min -0.613 _refine_diff_density_rms 0.091 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 214 _refine_ls_number_reflns 3341 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.057 _refine_ls_R_factor_all 0.0364 _refine_ls_R_factor_gt 0.0337 _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^)+(0.0293P)^2^+8.4943P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0750 _refine_ls_wR_factor_ref 0.0765 _reflns_number_gt 3139 _reflns_number_total 3341 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic048406qsi20041223_112656_1.cif _[local]_cod_data_source_block rh _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 4300819 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' '-x, y, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, z-1/2' '-x-1/2, 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 0.0000 0.0000 0.0000 0.01645(13) Uani 1 2 d S . . I1 I 0.206940(14) 0.68038(3) 0.314779(11) 0.03625(9) Uani 1 1 d . . . B1 B 0.09054(19) 0.1964(4) 0.09797(17) 0.0209(7) Uani 1 1 d . . . C1 C 0.12764(16) 0.3082(3) 0.15046(15) 0.0221(6) Uani 1 1 d . . . C2 C 0.09924(17) 0.3082(4) 0.21341(16) 0.0266(7) Uani 1 1 d . . . H2 H 0.0630 0.2337 0.2246 0.032 Uiso 1 1 calc R . . C3 C 0.12189(18) 0.4125(4) 0.25987(15) 0.0280(7) Uani 1 1 d . . . H3 H 0.1018 0.4082 0.3022 0.034 Uiso 1 1 calc R . . C4 C 0.17417(17) 0.5232(4) 0.24406(15) 0.0248(6) Uani 1 1 d . . . C5 C 0.20242(17) 0.5292(4) 0.18215(16) 0.0266(7) Uani 1 1 d . . . H5 H 0.2379 0.6054 0.1710 0.032 Uiso 1 1 calc R . . C6 C 0.17907(17) 0.4242(4) 0.13637(15) 0.0251(6) Uani 1 1 d . . . H6 H 0.1986 0.4310 0.0939 0.030 Uiso 1 1 calc R . . C11 C 0.08825(17) -0.0414(4) 0.17958(15) 0.0262(7) Uani 1 1 d . . . H11 H 0.1213 -0.0058 0.2120 0.031 Uiso 1 1 calc R . . C12 C 0.05316(19) -0.1815(4) 0.17894(16) 0.0296(7) Uani 1 1 d . . . H12 H 0.0563 -0.2607 0.2103 0.036 Uiso 1 1 calc R . . C13 C 0.01201(17) -0.1820(3) 0.12229(16) 0.0252(7) Uani 1 1 d . . . H13 H -0.0189 -0.2642 0.1086 0.030 Uiso 1 1 calc R . . C21 C -0.00956(16) 0.4163(3) 0.08709(15) 0.0223(6) Uani 1 1 d . . . H21 H 0.0112 0.4880 0.1165 0.027 Uiso 1 1 calc R . . C22 C -0.07257(17) 0.4380(3) 0.05182(16) 0.0244(6) Uani 1 1 d . . . H22 H -0.1042 0.5253 0.0518 0.029 Uiso 1 1 calc R . . C23 C -0.08043(16) 0.3042(3) 0.01580(15) 0.0224(6) Uani 1 1 d . . . H23 H -0.1195 0.2849 -0.0138 0.027 Uiso 1 1 calc R . . C31 C 0.21000(16) 0.1747(4) 0.02131(16) 0.0238(6) Uani 1 1 d . . . H31 H 0.2459 0.2291 0.0458 0.029 Uiso 1 1 calc R . . C32 C 0.22289(16) 0.1011(4) -0.03621(15) 0.0248(7) Uani 1 1 d . . . H32 H 0.2683 0.0947 -0.0592 0.030 Uiso 1 1 calc R . . C33 C 0.15481(16) 0.0379(3) -0.05329(15) 0.0223(6) Uani 1 1 d . . . H33 H 0.1461 -0.0202 -0.0913 0.027 Uiso 1 1 calc R . . N11 N 0.02168(13) -0.0524(3) 0.09007(12) 0.0195(5) Uani 1 1 d . . . N12 N 0.06778(13) 0.0371(3) 0.12624(12) 0.0209(5) Uani 1 1 d . . . N21 N -0.02536(13) 0.2069(3) 0.02884(12) 0.0187(5) Uani 1 1 d . . . N22 N 0.01853(13) 0.2762(3) 0.07332(12) 0.0189(5) Uani 1 1 d . . . N31 N 0.10362(13) 0.0700(3) -0.00926(11) 0.0191(5) Uani 1 1 d . . . N32 N 0.13765(13) 0.1568(3) 0.03726(12) 0.0200(5) 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 0.0148(3) 0.0147(3) 0.0198(3) -0.0009(2) 0.0004(2) 0.0003(2) I1 0.04575(16) 0.03138(14) 0.03161(14) -0.00679(9) -0.01018(10) -0.00830(10) B1 0.0195(15) 0.0199(16) 0.0234(17) -0.0001(13) 0.0019(13) 0.0002(13) C1 0.0162(13) 0.0245(15) 0.0256(15) -0.0028(12) -0.0009(12) 0.0005(12) C2 0.0203(15) 0.0309(17) 0.0287(16) -0.0019(14) 0.0028(13) -0.0049(13) C3 0.0296(16) 0.0344(18) 0.0201(15) -0.0040(13) 0.0038(13) -0.0041(14) C4 0.0273(15) 0.0231(15) 0.0241(15) -0.0051(13) -0.0067(13) 0.0003(13) C5 0.0251(16) 0.0248(16) 0.0299(17) 0.0015(13) 0.0000(13) -0.0052(13) C6 0.0255(15) 0.0252(16) 0.0245(16) -0.0012(13) 0.0017(13) -0.0013(13) C11 0.0239(15) 0.0318(17) 0.0228(15) 0.0024(13) -0.0037(12) 0.0026(13) C12 0.0313(17) 0.0289(17) 0.0288(17) 0.0090(14) 0.0020(13) 0.0031(14) C13 0.0248(16) 0.0202(15) 0.0307(17) 0.0024(13) 0.0020(13) 0.0007(12) C21 0.0225(15) 0.0179(14) 0.0263(15) -0.0037(12) 0.0037(12) -0.0001(12) C22 0.0236(15) 0.0168(14) 0.0328(17) -0.0002(13) 0.0045(13) 0.0027(12) C23 0.0174(14) 0.0216(15) 0.0281(16) 0.0011(12) 0.0002(12) 0.0016(11) C31 0.0153(14) 0.0280(16) 0.0281(16) 0.0023(13) -0.0012(12) -0.0002(12) C32 0.0163(14) 0.0320(17) 0.0261(16) 0.0004(13) 0.0026(12) 0.0033(12) C33 0.0220(14) 0.0218(15) 0.0233(15) 0.0005(12) 0.0003(12) 0.0018(12) N11 0.0180(12) 0.0174(12) 0.0229(13) 0.0009(10) -0.0009(10) 0.0005(9) N12 0.0193(12) 0.0215(13) 0.0219(12) -0.0009(10) -0.0006(10) 0.0005(10) N21 0.0171(11) 0.0174(12) 0.0217(12) -0.0005(10) 0.0000(10) -0.0018(9) N22 0.0168(11) 0.0189(12) 0.0210(12) -0.0026(10) 0.0019(10) -0.0012(9) N31 0.0187(12) 0.0193(12) 0.0195(12) -0.0013(10) 0.0003(9) -0.0008(10) N32 0.0166(12) 0.0218(12) 0.0217(12) -0.0015(10) -0.0010(10) -0.0009(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' B B 0.0013 0.0007 '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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 N21 Fe1 N21 180.00(19) 5 . ? N21 Fe1 N11 88.22(10) 5 5 ? N21 Fe1 N11 91.78(10) . 5 ? N21 Fe1 N11 91.78(10) 5 . ? N21 Fe1 N11 88.22(10) . . ? N11 Fe1 N11 180.0(2) 5 . ? N21 Fe1 N31 88.09(10) 5 5 ? N21 Fe1 N31 91.91(10) . 5 ? N11 Fe1 N31 88.63(10) 5 5 ? N11 Fe1 N31 91.37(10) . 5 ? N21 Fe1 N31 91.91(10) 5 . ? N21 Fe1 N31 88.09(10) . . ? N11 Fe1 N31 91.37(10) 5 . ? N11 Fe1 N31 88.63(10) . . ? N31 Fe1 N31 180.00(14) 5 . ? N32 B1 N22 106.7(2) . . ? N32 B1 N12 104.5(2) . . ? N22 B1 N12 107.5(2) . . ? N32 B1 C1 117.1(3) . . ? N22 B1 C1 107.4(2) . . ? N12 B1 C1 113.1(3) . . ? C6 C1 C2 115.8(3) . . ? C6 C1 B1 124.8(3) . . ? C2 C1 B1 118.7(3) . . ? C3 C2 C1 122.7(3) . . ? C3 C2 H2 118.6 . . ? C1 C2 H2 118.6 . . ? C2 C3 C4 119.4(3) . . ? C2 C3 H3 120.3 . . ? C4 C3 H3 120.3 . . ? C5 C4 C3 119.7(3) . . ? C5 C4 I1 121.5(2) . . ? C3 C4 I1 118.7(2) . . ? C4 C5 C6 120.0(3) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C1 122.3(3) . . ? C5 C6 H6 118.9 . . ? C1 C6 H6 118.9 . . ? N12 C11 C12 108.4(3) . . ? N12 C11 H11 125.8 . . ? C12 C11 H11 125.8 . . ? C11 C12 C13 104.9(3) . . ? C11 C12 H12 127.6 . . ? C13 C12 H12 127.6 . . ? N11 C13 C12 110.8(3) . . ? N11 C13 H13 124.6 . . ? C12 C13 H13 124.6 . . ? N22 C21 C22 108.9(3) . . ? N22 C21 H21 125.6 . . ? C22 C21 H21 125.6 . . ? C21 C22 C23 104.9(3) . . ? C21 C22 H22 127.6 . . ? C23 C22 H22 127.6 . . ? N21 C23 C22 110.3(3) . . ? N21 C23 H23 124.8 . . ? C22 C23 H23 124.8 . . ? N32 C31 C32 108.7(3) . . ? N32 C31 H31 125.6 . . ? C32 C31 H31 125.6 . . ? C31 C32 C33 104.9(3) . . ? C31 C32 H32 127.6 . . ? C33 C32 H32 127.6 . . ? N31 C33 C32 110.8(3) . . ? N31 C33 H33 124.6 . . ? C32 C33 H33 124.6 . . ? C13 N11 N12 106.8(2) . . ? C13 N11 Fe1 130.8(2) . . ? N12 N11 Fe1 120.83(18) . . ? C11 N12 N11 109.1(2) . . ? C11 N12 B1 133.3(3) . . ? N11 N12 B1 117.4(2) . . ? C23 N21 N22 106.8(2) . . ? C23 N21 Fe1 134.3(2) . . ? N22 N21 Fe1 118.85(18) . . ? C21 N22 N21 109.1(2) . . ? C21 N22 B1 130.2(3) . . ? N21 N22 B1 120.7(2) . . ? C33 N31 N32 106.8(2) . . ? C33 N31 Fe1 131.3(2) . . ? N32 N31 Fe1 121.66(18) . . ? C31 N32 N31 108.8(2) . . ? C31 N32 B1 134.2(3) . . ? N31 N32 B1 116.6(2) . . ? 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 N21 1.952(2) 5 ? Fe1 N21 1.952(2) . ? Fe1 N11 1.963(2) 5 ? Fe1 N11 1.963(2) . ? Fe1 N31 1.974(2) 5 ? Fe1 N31 1.974(2) . ? I1 C4 2.092(3) . ? B1 N32 1.558(4) . ? B1 N22 1.559(4) . ? B1 N12 1.561(4) . ? B1 C1 1.607(4) . ? C1 C6 1.402(4) . ? C1 C2 1.403(5) . ? C2 C3 1.386(4) . ? C2 H2 0.9500 . ? C3 C4 1.387(4) . ? C3 H3 0.9500 . ? C4 C5 1.383(4) . ? C5 C6 1.384(4) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C11 N12 1.353(4) . ? C11 C12 1.374(5) . ? C11 H11 0.9500 . ? C12 C13 1.390(5) . ? C12 H12 0.9500 . ? C13 N11 1.323(4) . ? C13 H13 0.9500 . ? C21 N22 1.351(4) . ? C21 C22 1.364(4) . ? C21 H21 0.9500 . ? C22 C23 1.392(4) . ? C22 H22 0.9500 . ? C23 N21 1.333(4) . ? C23 H23 0.9500 . ? C31 N32 1.354(4) . ? C31 C32 1.375(5) . ? C31 H31 0.9500 . ? C32 C33 1.391(4) . ? C32 H32 0.9500 . ? C33 N31 1.328(4) . ? C33 H33 0.9500 . ? N11 N12 1.364(3) . ? N21 N22 1.357(3) . ? N31 N32 1.371(3) . ? 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 N32 B1 C1 C6 30.6(4) . . . . ? N22 B1 C1 C6 -89.3(3) . . . . ? N12 B1 C1 C6 152.3(3) . . . . ? N32 B1 C1 C2 -159.9(3) . . . . ? N22 B1 C1 C2 80.3(3) . . . . ? N12 B1 C1 C2 -38.2(4) . . . . ? C6 C1 C2 C3 -2.1(5) . . . . ? B1 C1 C2 C3 -172.5(3) . . . . ? C1 C2 C3 C4 0.7(5) . . . . ? C2 C3 C4 C5 0.7(5) . . . . ? C2 C3 C4 I1 179.5(2) . . . . ? C3 C4 C5 C6 -0.6(5) . . . . ? I1 C4 C5 C6 -179.4(2) . . . . ? C4 C5 C6 C1 -0.9(5) . . . . ? C2 C1 C6 C5 2.1(5) . . . . ? B1 C1 C6 C5 172.0(3) . . . . ? N12 C11 C12 C13 0.8(4) . . . . ? C11 C12 C13 N11 0.6(4) . . . . ? N22 C21 C22 C23 -0.5(3) . . . . ? C21 C22 C23 N21 0.2(4) . . . . ? N32 C31 C32 C33 -0.4(4) . . . . ? C31 C32 C33 N31 -0.2(4) . . . . ? C12 C13 N11 N12 -1.8(3) . . . . ? C12 C13 N11 Fe1 163.6(2) . . . . ? N21 Fe1 N11 C13 -34.8(3) 5 . . . ? N21 Fe1 N11 C13 145.2(3) . . . . ? N11 Fe1 N11 C13 177.1(14) 5 . . . ? N31 Fe1 N11 C13 53.3(3) 5 . . . ? N31 Fe1 N11 C13 -126.7(3) . . . . ? N21 Fe1 N11 N12 128.7(2) 5 . . . ? N21 Fe1 N11 N12 -51.3(2) . . . . ? N11 Fe1 N11 N12 -19.3(11) 5 . . . ? N31 Fe1 N11 N12 -143.1(2) 5 . . . ? N31 Fe1 N11 N12 36.9(2) . . . . ? C12 C11 N12 N11 -1.9(3) . . . . ? C12 C11 N12 B1 -176.8(3) . . . . ? C13 N11 N12 C11 2.2(3) . . . . ? Fe1 N11 N12 C11 -164.8(2) . . . . ? C13 N11 N12 B1 178.1(2) . . . . ? Fe1 N11 N12 B1 11.0(3) . . . . ? N32 B1 N12 C11 109.0(3) . . . . ? N22 B1 N12 C11 -137.9(3) . . . . ? C1 B1 N12 C11 -19.5(4) . . . . ? N32 B1 N12 N11 -65.6(3) . . . . ? N22 B1 N12 N11 47.5(3) . . . . ? C1 B1 N12 N11 165.9(2) . . . . ? C22 C23 N21 N22 0.1(3) . . . . ? C22 C23 N21 Fe1 178.3(2) . . . . ? N21 Fe1 N21 C23 176(13) 5 . . . ? N11 Fe1 N21 C23 44.4(3) 5 . . . ? N11 Fe1 N21 C23 -135.6(3) . . . . ? N31 Fe1 N21 C23 -44.3(3) 5 . . . ? N31 Fe1 N21 C23 135.7(3) . . . . ? N21 Fe1 N21 N22 -6(13) 5 . . . ? N11 Fe1 N21 N22 -137.5(2) 5 . . . ? N11 Fe1 N21 N22 42.5(2) . . . . ? N31 Fe1 N21 N22 133.8(2) 5 . . . ? N31 Fe1 N21 N22 -46.2(2) . . . . ? C22 C21 N22 N21 0.6(3) . . . . ? C22 C21 N22 B1 177.6(3) . . . . ? C23 N21 N22 C21 -0.4(3) . . . . ? Fe1 N21 N22 C21 -178.97(19) . . . . ? C23 N21 N22 B1 -177.8(3) . . . . ? Fe1 N21 N22 B1 3.6(3) . . . . ? N32 B1 N22 C21 -122.2(3) . . . . ? N12 B1 N22 C21 126.2(3) . . . . ? C1 B1 N22 C21 4.1(4) . . . . ? N32 B1 N22 N21 54.6(3) . . . . ? N12 B1 N22 N21 -57.0(3) . . . . ? C1 B1 N22 N21 -179.1(2) . . . . ? C32 C33 N31 N32 0.7(3) . . . . ? C32 C33 N31 Fe1 -173.5(2) . . . . ? N21 Fe1 N31 C33 38.3(3) 5 . . . ? N21 Fe1 N31 C33 -141.7(3) . . . . ? N11 Fe1 N31 C33 -49.9(3) 5 . . . ? N11 Fe1 N31 C33 130.1(3) . . . . ? N31 Fe1 N31 C33 134(64) 5 . . . ? N21 Fe1 N31 N32 -135.1(2) 5 . . . ? N21 Fe1 N31 N32 44.9(2) . . . . ? N11 Fe1 N31 N32 136.7(2) 5 . . . ? N11 Fe1 N31 N32 -43.3(2) . . . . ? N31 Fe1 N31 N32 -40(64) 5 . . . ? C32 C31 N32 N31 0.8(3) . . . . ? C32 C31 N32 B1 172.7(3) . . . . ? C33 N31 N32 C31 -0.9(3) . . . . ? Fe1 N31 N32 C31 173.9(2) . . . . ? C33 N31 N32 B1 -174.4(2) . . . . ? Fe1 N31 N32 B1 0.4(3) . . . . ? N22 B1 N32 C31 133.2(3) . . . . ? N12 B1 N32 C31 -113.1(3) . . . . ? C1 B1 N32 C31 12.9(5) . . . . ? N22 B1 N32 N31 -55.4(3) . . . . ? N12 B1 N32 N31 58.3(3) . . . . ? C1 B1 N32 N31 -175.7(2) . . . . ?