# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Roger Alberto' _publ_contact_author_email ariel@aci.uzh.ch loop_ _publ_author_name 'Miguel Guttentag' 'Alexander Rodenberg' 'Cyril Bachmann' 'Anna Senn' 'Peter Hamm' 'Roger Alberto' data_mg211010 _database_code_depnum_ccdc_archive 'CCDC 893852' #TrackingRef '- Dalton2012-compd2-Alberto.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C21 H16 Br2 Co N4 O' _chemical_formula_weight 559.13 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pna21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x+1/2, y+1/2, z+1/2' 'x+1/2, -y+1/2, z' _cell_length_a 15.4451(3) _cell_length_b 13.4503(3) _cell_length_c 9.54082(18) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1982.02(7) _cell_formula_units_Z 4 _cell_measurement_temperature 183(2) _cell_measurement_reflns_used 13025 _cell_measurement_theta_min 2.6121 _cell_measurement_theta_max 34.8995 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.874 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1100 _exptl_absorpt_coefficient_mu 4.919 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5175 _exptl_absorpt_correction_T_max 0.7246 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 183(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Xcalibur Ruby CCD' _diffrn_measurement_method '\o oscillation scan' _diffrn_detector_area_resol_mean 10.4498 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36727 _diffrn_reflns_av_R_equivalents 0.0456 _diffrn_reflns_av_sigmaI/netI 0.0625 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 33.14 _reflns_number_total 7538 _reflns_number_gt 5644 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlis^Pro^ (Oxford, 2007)' _computing_cell_refinement 'CrysAlis^Pro^ (Oxford, 2007)' _computing_data_reduction 'CrysAlis^Pro^ (Oxford, 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'ORTEP-3 (Farrugia, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 2008)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.007(4) _refine_ls_number_reflns 7538 _refine_ls_number_parameters 263 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0442 _refine_ls_R_factor_gt 0.0290 _refine_ls_wR_factor_ref 0.0447 _refine_ls_wR_factor_gt 0.0434 _refine_ls_goodness_of_fit_ref 0.858 _refine_ls_restrained_S_all 0.858 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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 C1 C 0.18193(15) 0.73076(16) 0.1603(2) 0.0230(5) Uani 1 1 d . . . H1A H 0.2090 0.7162 0.0733 0.028 Uiso 1 1 calc R . . C2 C 0.13134(16) 0.81455(17) 0.1696(2) 0.0259(5) Uani 1 1 d . . . H2A H 0.1212 0.8551 0.0898 0.031 Uiso 1 1 calc R . . C3 C 0.09612(14) 0.83793(16) 0.2965(3) 0.0291(5) Uani 1 1 d . . . H3A H 0.0620 0.8963 0.3066 0.035 Uiso 1 1 calc R . . C4 C 0.11031(14) 0.77609(15) 0.4108(2) 0.0221(5) Uani 1 1 d . . . H4A H 0.0875 0.7924 0.5004 0.027 Uiso 1 1 calc R . . C5 C 0.15799(14) 0.69074(15) 0.3920(2) 0.0184(4) Uani 1 1 d . . . C6 C 0.16943(14) 0.61342(15) 0.5127(2) 0.0176(4) Uani 1 1 d . . . C7 C 0.26558(14) 0.59880(14) 0.5468(2) 0.0172(4) Uani 1 1 d . . . C8 C 0.29794(15) 0.61887(16) 0.6793(2) 0.0220(5) Uani 1 1 d . . . H8A H 0.2607 0.6419 0.7517 0.026 Uiso 1 1 calc R . . C9 C 0.38606(16) 0.60475(16) 0.7046(2) 0.0253(5) Uani 1 1 d . . . H9A H 0.4097 0.6184 0.7945 0.030 Uiso 1 1 calc R . . C10 C 0.43833(14) 0.57076(14) 0.5980(3) 0.0224(4) Uani 1 1 d . . . H10A H 0.4985 0.5604 0.6129 0.027 Uiso 1 1 calc R . . C11 C 0.40130(14) 0.55207(15) 0.4693(2) 0.0214(5) Uani 1 1 d . . . H11A H 0.4373 0.5279 0.3961 0.026 Uiso 1 1 calc R . . C12 C 0.12689(14) 0.51558(15) 0.4664(2) 0.0181(4) Uani 1 1 d . . . C13 C 0.06336(14) 0.46794(16) 0.5427(2) 0.0230(5) Uani 1 1 d . . . H13A H 0.0469 0.4914 0.6328 0.028 Uiso 1 1 calc R . . C14 C 0.02414(16) 0.38503(17) 0.4846(2) 0.0301(5) Uani 1 1 d . . . H14A H -0.0172 0.3487 0.5375 0.036 Uiso 1 1 calc R . . C15 C 0.04490(15) 0.35460(17) 0.3494(2) 0.0267(5) Uani 1 1 d . . . H15A H 0.0162 0.2998 0.3070 0.032 Uiso 1 1 calc R . . C16 C 0.10893(13) 0.40688(14) 0.2782(2) 0.0205(4) Uani 1 1 d . . . C17 C 0.13348(14) 0.39217(15) 0.1291(2) 0.0215(5) Uani 1 1 d . . . C18 C 0.08942(16) 0.32824(17) 0.0402(2) 0.0281(5) Uani 1 1 d . . . H18A H 0.0437 0.2878 0.0745 0.034 Uiso 1 1 calc R . . C19 C 0.11339(17) 0.32438(18) -0.0999(3) 0.0313(6) Uani 1 1 d . . . H19A H 0.0853 0.2799 -0.1626 0.038 Uiso 1 1 calc R . . C20 C 0.17857(16) 0.38608(18) -0.1468(2) 0.0316(6) Uani 1 1 d . . . H20A H 0.1951 0.3859 -0.2427 0.038 Uiso 1 1 calc R . . C21 C 0.21940(15) 0.44799(16) -0.0524(2) 0.0255(5) Uani 1 1 d . . . H21A H 0.2647 0.4896 -0.0855 0.031 Uiso 1 1 calc R . . N1 N 0.19485(11) 0.66903(11) 0.26719(18) 0.0188(4) Uani 1 1 d . . . N2 N 0.31670(11) 0.56630(12) 0.44226(18) 0.0178(4) Uani 1 1 d . . . N3 N 0.15192(11) 0.48180(12) 0.34043(18) 0.0181(4) Uani 1 1 d . . . N4 N 0.19838(11) 0.45229(12) 0.08301(19) 0.0206(4) Uani 1 1 d . . . O1 O 0.12276(10) 0.64338(10) 0.63190(14) 0.0223(3) Uani 1 1 d . . . H1 H 0.1393 0.7002 0.6568 0.033 Uiso 1 1 calc R . . Co1 Co 0.264861(18) 0.532565(19) 0.24197(3) 0.01816(6) Uani 1 1 d . . . Br1 Br 0.380475(14) 0.610065(16) 0.09618(2) 0.02679(5) Uani 1 1 d . . . Br2 Br 0.344151(15) 0.348525(15) 0.28458(2) 0.02723(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 C1 0.0240(12) 0.0251(11) 0.0200(11) 0.0005(9) -0.0002(9) -0.0040(10) C2 0.0281(14) 0.0232(12) 0.0265(12) 0.0100(10) -0.0004(10) 0.0021(10) C3 0.0235(12) 0.0232(11) 0.0405(14) 0.0027(11) 0.0031(12) 0.0080(9) C4 0.0199(12) 0.0219(11) 0.0245(12) -0.0001(9) 0.0052(9) -0.0010(9) C5 0.0159(11) 0.0184(10) 0.0210(11) 0.0000(9) -0.0006(9) -0.0029(9) C6 0.0188(11) 0.0171(10) 0.0168(10) -0.0015(8) 0.0021(8) 0.0023(9) C7 0.0192(11) 0.0129(9) 0.0195(10) 0.0009(8) 0.0028(9) -0.0009(9) C8 0.0274(13) 0.0214(11) 0.0171(11) 0.0006(9) 0.0039(9) 0.0004(10) C9 0.0337(14) 0.0224(12) 0.0196(11) 0.0054(9) -0.0065(10) -0.0064(11) C10 0.0207(11) 0.0175(10) 0.0291(11) 0.0021(10) -0.0057(11) -0.0003(8) C11 0.0187(12) 0.0172(11) 0.0282(12) 0.0031(9) 0.0038(9) -0.0005(9) C12 0.0174(11) 0.0171(10) 0.0197(11) 0.0017(8) -0.0010(9) 0.0020(9) C13 0.0216(12) 0.0257(11) 0.0217(11) 0.0004(9) 0.0037(9) -0.0015(10) C14 0.0276(13) 0.0278(12) 0.0350(14) 0.0065(11) 0.0076(11) -0.0059(11) C15 0.0246(13) 0.0221(11) 0.0333(13) 0.0013(10) -0.0033(10) -0.0073(10) C16 0.0176(10) 0.0189(9) 0.0248(11) 0.0014(9) -0.0053(10) 0.0024(8) C17 0.0205(11) 0.0166(10) 0.0273(13) -0.0015(9) -0.0020(9) 0.0056(9) C18 0.0264(13) 0.0246(12) 0.0332(13) -0.0064(10) -0.0085(11) 0.0017(10) C19 0.0325(14) 0.0313(13) 0.0301(13) -0.0129(11) -0.0108(11) 0.0060(11) C20 0.0331(15) 0.0382(14) 0.0234(12) -0.0058(11) -0.0048(11) 0.0132(12) C21 0.0271(13) 0.0269(11) 0.0226(12) -0.0020(10) -0.0010(10) 0.0039(10) N1 0.0189(9) 0.0181(8) 0.0195(10) -0.0011(7) 0.0003(8) -0.0007(7) N2 0.0184(10) 0.0158(8) 0.0192(9) -0.0014(7) -0.0005(8) -0.0013(7) N3 0.0177(9) 0.0153(8) 0.0214(9) -0.0010(7) -0.0003(8) 0.0016(7) N4 0.0209(9) 0.0204(8) 0.0205(9) 0.0006(8) -0.0013(8) 0.0019(7) O1 0.0260(8) 0.0214(7) 0.0195(8) -0.0049(6) 0.0082(7) -0.0015(7) Co1 0.01798(13) 0.01935(12) 0.01716(13) -0.00241(12) 0.00160(13) -0.00148(12) Br1 0.02425(11) 0.03227(12) 0.02385(10) 0.00257(11) 0.00589(11) -0.00137(10) Br2 0.03527(13) 0.02193(10) 0.02448(11) -0.00479(10) -0.00442(11) 0.00398(10) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; 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 C1 N1 1.330(3) . ? C1 C2 1.374(3) . ? C2 C3 1.364(3) . ? C3 C4 1.389(3) . ? C4 C5 1.376(3) . ? C5 N1 1.352(3) . ? C5 C6 1.562(3) . ? C6 O1 1.405(2) . ? C6 C7 1.533(3) . ? C6 C12 1.536(3) . ? C7 N2 1.345(3) . ? C7 C8 1.386(3) . ? C8 C9 1.395(3) . ? C9 C10 1.377(3) . ? C10 C11 1.378(3) . ? C11 N2 1.346(3) . ? C12 N3 1.342(3) . ? C12 C13 1.380(3) . ? C13 C14 1.385(3) . ? C14 C15 1.391(3) . ? C15 C16 1.390(3) . ? C16 N3 1.345(3) . ? C16 C17 1.485(3) . ? C17 N4 1.361(3) . ? C17 C18 1.387(3) . ? C18 C19 1.388(3) . ? C19 C20 1.379(4) . ? C20 C21 1.379(3) . ? C21 N4 1.334(3) . ? N1 Co1 2.1439(15) . ? N2 Co1 2.1210(17) . ? N3 Co1 2.0956(18) . ? N4 Co1 2.1261(18) . ? Co1 Br1 2.4920(4) . ? Co1 Br2 2.7915(3) . ? 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 C1 C2 123.2(2) . . ? C3 C2 C1 118.2(2) . . ? C2 C3 C4 119.7(2) . . ? C5 C4 C3 118.8(2) . . ? N1 C5 C4 121.38(19) . . ? N1 C5 C6 117.26(18) . . ? C4 C5 C6 121.34(19) . . ? O1 C6 C7 111.22(17) . . ? O1 C6 C12 105.01(16) . . ? C7 C6 C12 111.45(17) . . ? O1 C6 C5 110.34(16) . . ? C7 C6 C5 110.58(17) . . ? C12 C6 C5 108.06(17) . . ? N2 C7 C8 121.9(2) . . ? N2 C7 C6 116.93(18) . . ? C8 C7 C6 121.19(19) . . ? C7 C8 C9 118.9(2) . . ? C10 C9 C8 119.3(2) . . ? C9 C10 C11 118.4(2) . . ? N2 C11 C10 123.2(2) . . ? N3 C12 C13 121.36(19) . . ? N3 C12 C6 115.13(18) . . ? C13 C12 C6 123.39(19) . . ? C12 C13 C14 118.3(2) . . ? C13 C14 C15 120.5(2) . . ? C16 C15 C14 117.9(2) . . ? N3 C16 C15 121.0(2) . . ? N3 C16 C17 113.36(18) . . ? C15 C16 C17 125.58(19) . . ? N4 C17 C18 122.2(2) . . ? N4 C17 C16 114.74(18) . . ? C18 C17 C16 122.9(2) . . ? C17 C18 C19 118.8(2) . . ? C20 C19 C18 119.0(2) . . ? C21 C20 C19 119.0(2) . . ? N4 C21 C20 123.2(2) . . ? C1 N1 C5 118.51(18) . . ? C1 N1 Co1 121.60(15) . . ? C5 N1 Co1 119.75(13) . . ? C7 N2 C11 118.29(18) . . ? C7 N2 Co1 121.07(14) . . ? C11 N2 Co1 120.59(14) . . ? C12 N3 C16 120.45(18) . . ? C12 N3 Co1 122.08(14) . . ? C16 N3 Co1 117.21(14) . . ? C21 N4 C17 117.83(18) . . ? C21 N4 Co1 126.55(15) . . ? C17 N4 Co1 115.27(14) . . ? N3 Co1 N2 88.86(7) . . ? N3 Co1 N4 75.66(7) . . ? N2 Co1 N4 159.01(6) . . ? N3 Co1 N1 78.97(6) . . ? N2 Co1 N1 84.61(7) . . ? N4 Co1 N1 105.74(6) . . ? N3 Co1 Br1 169.41(5) . . ? N2 Co1 Br1 98.22(5) . . ? N4 Co1 Br1 99.23(5) . . ? N1 Co1 Br1 93.78(5) . . ? N3 Co1 Br2 90.63(5) . . ? N2 Co1 Br2 83.85(5) . . ? N4 Co1 Br2 82.27(4) . . ? N1 Co1 Br2 164.60(5) . . ? Br1 Co1 Br2 97.924(11) . . ? 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 N1 C1 C2 C3 3.2(4) . . . . ? C1 C2 C3 C4 -1.5(4) . . . . ? C2 C3 C4 C5 -1.8(3) . . . . ? C3 C4 C5 N1 3.6(3) . . . . ? C3 C4 C5 C6 -174.52(19) . . . . ? N1 C5 C6 O1 -176.01(17) . . . . ? C4 C5 C6 O1 2.2(3) . . . . ? N1 C5 C6 C7 60.5(2) . . . . ? C4 C5 C6 C7 -121.3(2) . . . . ? N1 C5 C6 C12 -61.7(2) . . . . ? C4 C5 C6 C12 116.5(2) . . . . ? O1 C6 C7 N2 177.49(16) . . . . ? C12 C6 C7 N2 60.7(2) . . . . ? C5 C6 C7 N2 -59.5(2) . . . . ? O1 C6 C7 C8 -2.9(3) . . . . ? C12 C6 C7 C8 -119.7(2) . . . . ? C5 C6 C7 C8 120.1(2) . . . . ? N2 C7 C8 C9 -0.1(3) . . . . ? C6 C7 C8 C9 -179.70(19) . . . . ? C7 C8 C9 C10 -0.4(3) . . . . ? C8 C9 C10 C11 0.1(3) . . . . ? C9 C10 C11 N2 0.7(3) . . . . ? O1 C6 C12 N3 169.44(17) . . . . ? C7 C6 C12 N3 -70.0(2) . . . . ? C5 C6 C12 N3 51.7(2) . . . . ? O1 C6 C12 C13 -6.5(3) . . . . ? C7 C6 C12 C13 114.0(2) . . . . ? C5 C6 C12 C13 -124.3(2) . . . . ? N3 C12 C13 C14 -1.5(3) . . . . ? C6 C12 C13 C14 174.2(2) . . . . ? C12 C13 C14 C15 -3.8(4) . . . . ? C13 C14 C15 C16 3.2(4) . . . . ? C14 C15 C16 N3 2.8(3) . . . . ? C14 C15 C16 C17 -173.4(2) . . . . ? N3 C16 C17 N4 3.7(3) . . . . ? C15 C16 C17 N4 -179.9(2) . . . . ? N3 C16 C17 C18 -171.2(2) . . . . ? C15 C16 C17 C18 5.2(3) . . . . ? N4 C17 C18 C19 1.1(3) . . . . ? C16 C17 C18 C19 175.7(2) . . . . ? C17 C18 C19 C20 -1.7(3) . . . . ? C18 C19 C20 C21 1.6(4) . . . . ? C19 C20 C21 N4 -0.8(3) . . . . ? C2 C1 N1 C5 -1.5(3) . . . . ? C2 C1 N1 Co1 174.36(18) . . . . ? C4 C5 N1 C1 -2.0(3) . . . . ? C6 C5 N1 C1 176.17(18) . . . . ? C4 C5 N1 Co1 -177.94(16) . . . . ? C6 C5 N1 Co1 0.3(2) . . . . ? C8 C7 N2 C11 0.8(3) . . . . ? C6 C7 N2 C11 -179.52(17) . . . . ? C8 C7 N2 Co1 178.38(15) . . . . ? C6 C7 N2 Co1 -2.0(2) . . . . ? C10 C11 N2 C7 -1.1(3) . . . . ? C10 C11 N2 Co1 -178.70(15) . . . . ? C13 C12 N3 C16 7.5(3) . . . . ? C6 C12 N3 C16 -168.59(18) . . . . ? C13 C12 N3 Co1 -166.48(16) . . . . ? C6 C12 N3 Co1 17.5(2) . . . . ? C15 C16 N3 C12 -8.1(3) . . . . ? C17 C16 N3 C12 168.49(18) . . . . ? C15 C16 N3 Co1 166.15(16) . . . . ? C17 C16 N3 Co1 -17.3(2) . . . . ? C20 C21 N4 C17 0.1(3) . . . . ? C20 C21 N4 Co1 172.98(16) . . . . ? C18 C17 N4 C21 -0.3(3) . . . . ? C16 C17 N4 C21 -175.28(17) . . . . ? C18 C17 N4 Co1 -173.95(17) . . . . ? C16 C17 N4 Co1 11.1(2) . . . . ? C12 N3 Co1 N2 26.21(16) . . . . ? C16 N3 Co1 N2 -147.93(15) . . . . ? C12 N3 Co1 N4 -168.10(17) . . . . ? C16 N3 Co1 N4 17.76(14) . . . . ? C12 N3 Co1 N1 -58.52(15) . . . . ? C16 N3 Co1 N1 127.34(15) . . . . ? C12 N3 Co1 Br1 -105.9(3) . . . . ? C16 N3 Co1 Br1 79.9(3) . . . . ? C12 N3 Co1 Br2 110.05(15) . . . . ? C16 N3 Co1 Br2 -64.09(14) . . . . ? C7 N2 Co1 N3 -34.61(15) . . . . ? C11 N2 Co1 N3 142.87(15) . . . . ? C7 N2 Co1 N4 -76.6(2) . . . . ? C11 N2 Co1 N4 100.9(2) . . . . ? C7 N2 Co1 N1 44.42(15) . . . . ? C11 N2 Co1 N1 -138.10(16) . . . . ? C7 N2 Co1 Br1 137.47(14) . . . . ? C11 N2 Co1 Br1 -45.04(15) . . . . ? C7 N2 Co1 Br2 -125.37(15) . . . . ? C11 N2 Co1 Br2 52.11(15) . . . . ? C21 N4 Co1 N3 171.87(18) . . . . ? C17 N4 Co1 N3 -15.11(14) . . . . ? C21 N4 Co1 N2 -144.5(2) . . . . ? C17 N4 Co1 N2 28.5(3) . . . . ? C21 N4 Co1 N1 97.96(17) . . . . ? C17 N4 Co1 N1 -89.02(15) . . . . ? C21 N4 Co1 Br1 1.35(17) . . . . ? C17 N4 Co1 Br1 174.36(13) . . . . ? C21 N4 Co1 Br2 -95.48(17) . . . . ? C17 N4 Co1 Br2 77.54(14) . . . . ? C1 N1 Co1 N3 -128.68(17) . . . . ? C5 N1 Co1 N3 47.10(15) . . . . ? C1 N1 Co1 N2 141.44(17) . . . . ? C5 N1 Co1 N2 -42.78(16) . . . . ? C1 N1 Co1 N4 -57.17(18) . . . . ? C5 N1 Co1 N4 118.61(16) . . . . ? C1 N1 Co1 Br1 43.53(17) . . . . ? C5 N1 Co1 Br1 -140.69(15) . . . . ? C1 N1 Co1 Br2 -176.96(13) . . . . ? C5 N1 Co1 Br2 -1.2(3) . . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 33.14 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.217 _refine_diff_density_min -0.520 _refine_diff_density_rms 0.079