Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _audit_creation_method 'RAELSPUB and manual entry' # SUBMISSION DETAILS _publ_contact_author_name 'Prof I Dance' _publ_contact_author_address ; Prof I Dance School of Chemistry University of New South Wales Sydney 2052 AUSTRALIA ; _publ_contact_letter ? _publ_requested_journal 'Dalton Transactions' _publ_requested_category ? # TITLE AND AUTHOR LIST _publ_section_title ; The crystal supramolecularity of metal phenanthroline complexes ; _publ_section_title_footnote ? loop_ _publ_author_name 'Vanessa Russell' 'Donald Craig' 'Marcia Scudder' 'Ian Dance' # TEXT _publ_section_abstract ? _publ_section_comment ? _publ_section_acknowledgements ? _publ_section_references ; Altomare, A., Burla, M.C., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Polidori, G., J. Appl. Cryst., 1994, 27, 435. De Meulenaer, J. and Tompa, H. Acta Cryst., 1965, 19, 1014. Ibers, J.A. and Hamilton, W.C., (Eds) International Tables for X-Ray Crystallography Vol. 4 , Kynoch Press, Birmingham, 1974. Rae, A.D., RAELS. A comprehensive Constrained Least Squares Refinement Program, University of New South Wales, 1989. data_4_[Co(phen)3](BF4)2.H2O.EtOH _database_code_CSD 158795 _audit_creation_method 'RAELSPUB and manual entry' _publ_section_figure_captions ? _publ_section_exptl_prep ? _publ_section_exptl_refinement ? ; One of the two BF4 anions was disordered with occupancies of .737 (and .263). The anions were refined as rigid groups of Td symmetry. The Co, atoms of the oxalate ligand and solvent ethanol and water were refined anisotropically. The phenanthroline ligands and the BF4 anion were refined with group thermal parameters, defined by a 12 parameter TL group and a 15 parameter TLX group, respectively. ; # CHEMICAL DATA _chemical_name_systematic ? _chemical_formula_moiety 'C36 H24 Co N6 2+, 2(B F4 1-), H2 O, C2 H6 O' _chemical_formula_sum 'C38 H32 B2 Co F8 N6 O2' _chemical_formula_iupac ? _chemical_formula_weight 837.3 # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 11.309(6) _cell_length_b 12.926(6) _cell_length_c 14.429(8) _cell_angle_alpha 81.74(2) _cell_angle_beta 75.83(3) _cell_angle_gamma 67.67(3) _cell_volume 1889(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 10 _cell_measurement_theta_min 12 _cell_measurement_theta_max 13 _cell_measurement_temperature 294 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.47 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 854.0 _exptl_absorpt_coefficient_mu 0.532 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T-min ? _exptl_absorpt_correction_T-max ? # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_device_type 'Nonius CAD-4' _diffrn_measurement_method \w--2\q _diffrn_reflns_number 5502 _diffrn_reflns_av_R_equivalents 0.011 _diffrn_reflns_theta_max 23 _diffrn_reflns_h_min -12 _diffrn_reflns_h_max 12 _diffrn_reflns_k_min -14 _diffrn_reflns_k_max 14 _diffrn_reflns_l_min 0 _diffrn_reflns_l_max 15 _diffrn_standards_number 1 _diffrn_standards_interval_time 30min _diffrn_standards_decay_% 18 # REFINEMENT DATA _refine_special_details ? _reflns_number_total 5255 _reflns_number_gt 3991 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.055 _refine_ls_wR_factor_ref 0.084 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3991 _refine_ls_number_parameters 257 _refine_ls_goodness_of_fit_ref 1.82 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(F) + 0.0016F^2^]' _refine_ls_shift/su_max 0.002 _refine_diff_density_max 0.67 _refine_diff_density_min -0.65 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _atom_type_scat_source 'International Tables for X-ray Crystallography, Vol. IV' # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_type_symbol _atom_site_occupancy Co 0.21940(6) 0.69476(5) 0.26727(4) 0.0434(2) Uani Co ? N1A 0.4120(3) 0.5863(3) 0.2052(3) 0.0474(6) Uani N ? N2A 0.1793(3) 0.5837(3) 0.1926(3) 0.0465(7) Uani N ? C1A 0.5262(4) 0.5866(4) 0.2135(4) 0.0580(7) Uani C ? C2A 0.6449(5) 0.5062(5) 0.1740(4) 0.073(1) Uani C ? C3A 0.6461(5) 0.4247(5) 0.1243(4) 0.074(1) Uani C ? C4A 0.5276(5) 0.4217(4) 0.1129(4) 0.0624(9) Uani C ? C5A 0.5182(6) 0.3401(4) 0.0606(4) 0.071(1) Uani C ? C6A 0.4023(6) 0.3398(4) 0.0516(4) 0.0695(9) Uani C ? C7A 0.2835(5) 0.4226(4) 0.0953(3) 0.0604(7) Uani C ? C8A 0.1597(6) 0.4281(5) 0.0880(4) 0.0704(8) Uani C ? C9A 0.0513(6) 0.5101(5) 0.1318(4) 0.0696(8) Uani C ? C10A 0.0638(5) 0.5862(4) 0.1838(4) 0.0564(7) Uani C ? C11A 0.2887(5) 0.5034(4) 0.1480(3) 0.0496(6) Uani C ? C12A 0.4123(4) 0.5041(4) 0.1558(3) 0.0504(6) Uani C ? N1B 0.2179(4) 0.5948(3) 0.3998(3) 0.0519(7) Uani N ? N2B 0.0223(4) 0.7693(3) 0.3414(3) 0.0498(7) Uani N ? C1B 0.3144(5) 0.5095(4) 0.4275(4) 0.0635(9) Uani C ? C2B 0.2999(7) 0.4523(5) 0.5182(4) 0.083(2) Uani C ? C3B 0.1814(7) 0.4849(5) 0.5783(4) 0.086(2) Uani C ? C4B 0.0750(6) 0.5745(5) 0.5517(4) 0.073(1) Uani C ? C5B -0.0535(7) 0.6121(6) 0.6095(4) 0.084(2) Uani C ? C6B -0.1511(6) 0.6974(6) 0.5795(4) 0.081(1) Uani C ? C7B -0.1309(5) 0.7540(5) 0.4886(4) 0.0679(9) Uani C ? C8B -0.2287(5) 0.8439(5) 0.4532(4) 0.077(1) Uani C ? C9B -0.2007(5) 0.8944(5) 0.3662(4) 0.074(1) Uani C ? C10B -0.0737(5) 0.8545(4) 0.3129(4) 0.0595(8) Uani C ? C11B -0.0049(5) 0.7186(4) 0.4294(3) 0.0548(7) Uani C ? C12B 0.0986(5) 0.6267(4) 0.4612(3) 0.0567(7) Uani C ? N1C 0.2897(4) 0.8088(3) 0.3100(3) 0.0493(6) Uani N ? N2C 0.2041(3) 0.8170(3) 0.1496(3) 0.0480(7) Uani N ? C1C 0.3287(5) 0.8065(4) 0.3899(4) 0.0599(7) Uani C ? C2C 0.3837(6) 0.8813(5) 0.4055(4) 0.078(1) Uani C ? C3C 0.4003(6) 0.9598(5) 0.3350(5) 0.083(1) Uani C ? C4C 0.3598(6) 0.9649(4) 0.2491(4) 0.0707(9) Uani C ? C5C 0.3735(6) 1.0451(5) 0.1713(5) 0.084(1) Uani C ? C6C 0.3317(6) 1.0483(5) 0.0896(5) 0.082(1) Uani C ? C7C 0.2724(5) 0.9713(4) 0.0796(4) 0.0674(7) Uani C ? C8C 0.2242(6) 0.9730(5) 0.0000(4) 0.0760(8) Uani C ? C9C 0.1650(6) 0.8996(5) -0.0050(4) 0.0721(8) Uani C ? C10C 0.1569(5) 0.8235(4) 0.0724(3) 0.0573(7) Uani C ? C11C 0.2595(5) 0.8922(4) 0.1546(3) 0.0535(6) Uani C ? C12C 0.3038(5) 0.8889(4) 0.2396(4) 0.0548(6) Uani C ? B1A 0.5530(2) 0.2156(2) 0.3298(2) 0.088(2) Uani B ? F1A 0.5266(3) 0.1327(2) 0.3907(2) 0.088(2) Uani F ? F2A 0.4448(3) 0.2807(3) 0.2949(3) 0.148(3) Uani F ? F3A 0.5874(4) 0.2797(3) 0.3776(3) 0.156(3) Uani F ? F4A 0.6532(3) 0.1694(3) 0.2559(2) 0.132(2) Uani F ? B1B 0.7214(3) 0.7753(2) 0.1603(2) 0.069(2) Uani B 0.74 F1B 0.7421(5) 0.6947(4) 0.2329(3) 0.099(1) Uani F 0.74 F2B 0.6980(6) 0.8763(3) 0.1932(3) 0.110(2) Uani F 0.74 F3B 0.8291(4) 0.7499(4) 0.0879(3) 0.141(4) Uani F 0.74 F4B 0.6163(5) 0.7801(4) 0.1273(4) 0.115(2) Uani F 0.74 B1B' 0.7429(9) 0.7606(6) 0.1611(7) 0.072(2) Uani B 0.26 F1B' 0.7979(15) 0.6872(11) 0.0900(11) 0.159(4) Uani F 0.26 F2B' 0.8202(13) 0.8205(11) 0.1584(12) 0.130(2) Uani F 0.26 F3B' 0.6225(9) 0.8317(9) 0.1483(9) 0.084(2) Uani F 0.26 F4B' 0.7311(15) 0.7029(11) 0.2475(9) 0.107(2) Uani F 0.26 OW 1.0343(6) 0.7179(6) -0.0636(5) 0.152(2) Uani O ? O1Et 1.0784(7) 0.8612(7) -0.2249(5) 0.175(3) Uani O ? C1Et 1.0399(16) 0.8245(16) -0.2924(11) 0.237(7) Uani C ? C2Et 1.0379(14) 0.8888(12) -0.3804(11) 0.206(5) Uani C ? HC1A 0.5271 0.6468 0.2495 0.061 Uani H ? HC2A 0.7289 0.5087 0.1825 0.088 Uani H ? HC3A 0.7309 0.3668 0.0956 0.089 Uani H ? HC5A 0.6004 0.2812 0.0297 0.083 Uani H ? HC6A 0.3997 0.2815 0.0143 0.081 Uani H ? HC8A 0.1512 0.3725 0.0509 0.083 Uani H ? HC9A -0.0373 0.5154 0.1265 0.084 Uani H ? HC10A -0.0171 0.6453 0.2161 0.060 Uani H ? HC1B 0.4013 0.4842 0.3824 0.065 Uani H ? HC2B 0.3757 0.3891 0.5376 0.099 Uani H ? HC3B 0.1694 0.4446 0.6424 0.105 Uani H ? HC5B -0.0713 0.5740 0.6739 0.101 Uani H ? HC6B -0.2401 0.7217 0.6220 0.095 Uani H ? HC8B -0.3197 0.8708 0.4925 0.091 Uani H ? HC9B -0.2699 0.9590 0.3408 0.088 Uani H ? HC10B -0.0538 0.8929 0.2490 0.063 Uani H ? HC1C 0.3183 0.7483 0.4417 0.061 Uani H ? HC2C 0.4105 0.8771 0.4675 0.093 Uani H ? HC3C 0.4407 1.0133 0.3442 0.101 Uani H ? HC5C 0.4145 1.0995 0.1771 0.101 Uani H ? HC6C 0.3424 1.1048 0.0363 0.097 Uani H ? HC8C 0.2326 1.0285 -0.0548 0.091 Uani H ? HC9C 0.1291 0.9008 -0.0621 0.086 Uani H ? HC10C 0.1128 0.7703 0.0698 0.060 Uani H ? H1OW 0.9520 0.7436 -0.0138 0.152 Uani H ? H2OW 1.0338 0.7786 -0.1152 0.152 Uani H ? H1O1Et 1.1729 0.8506 -0.2358 0.175 Uani H ? H1C1Et 0.9496 0.8245 -0.2652 0.237 Uani H ? H2C1Et 1.1011 0.7462 -0.3059 0.237 Uani H ? H1C2Et 1.0086 0.8554 -0.4249 0.206 Uani H ? H2C2Et 0.9761 0.9673 -0.3690 0.206 Uani H ? H3C2Et 1.1276 0.8890 -0.4096 0.206 Uani H ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 _atom_site_aniso_type_symbol Co 0.0443(4) 0.0442(4) 0.0397(4) -0.0167(3) -0.0047(3) -0.0008(2) Co N1A 0.0406(9) 0.0494(9) 0.049(1) -0.0176(7) -0.0046(8) 0.0037(7) N N2A 0.0490(8) 0.0492(9) 0.045(1) -0.0242(7) -0.0099(7) 0.0041(7) N C1A 0.0391(9) 0.063(1) 0.068(1) -0.0182(8) -0.0059(8) -0.0001(9) C C2A 0.0408(9) 0.076(2) 0.091(2) -0.0139(8) -0.0024(8) -0.006(1) C C3A 0.0502(8) 0.068(1) 0.084(2) -0.0091(9) 0.004(1) -0.007(1) C C4A 0.0585(8) 0.054(1) 0.060(1) -0.0134(8) 0.0027(9) -0.0023(8) C C5A 0.082(1) 0.053(1) 0.060(2) -0.017(1) 0.004(1) -0.006(1) C C6A 0.096(2) 0.053(1) 0.054(1) -0.027(1) -0.004(1) -0.005(1) C C7A 0.080(1) 0.054(1) 0.051(1) -0.0308(9) -0.010(1) -0.0013(8) C C8A 0.093(2) 0.068(1) 0.066(2) -0.043(1) -0.022(2) -0.005(1) C C9A 0.077(1) 0.075(2) 0.076(2) -0.043(1) -0.025(1) -0.004(1) C C10A 0.0557(8) 0.062(1) 0.061(1) -0.0312(8) -0.0167(9) 0.0007(8) C C11A 0.0576(8) 0.0476(9) 0.044(1) -0.0234(7) -0.0072(7) 0.0028(7) C C12A 0.0499(8) 0.0477(9) 0.047(1) -0.0172(7) -0.0025(7) 0.0024(7) C N1B 0.0615(9) 0.047(1) 0.0458(9) -0.0207(7) -0.0108(7) 0.0025(8) N N2B 0.049(1) 0.048(1) 0.0509(9) -0.0161(8) -0.0056(7) -0.0084(7) N C1B 0.075(1) 0.054(1) 0.057(1) -0.0189(8) -0.0201(8) 0.0102(9) C C2B 0.105(2) 0.072(2) 0.065(1) -0.029(1) -0.029(1) 0.023(1) C C3B 0.118(2) 0.086(2) 0.056(1) -0.047(2) -0.019(1) 0.022(1) C C4B 0.095(1) 0.081(2) 0.048(1) -0.046(1) -0.0050(8) 0.0058(8) C C5B 0.105(2) 0.106(2) 0.051(1) -0.063(2) 0.008(1) -0.0048(9) C C6B 0.085(1) 0.107(2) 0.060(1) -0.056(1) 0.016(1) -0.022(1) C C7B 0.0619(9) 0.082(2) 0.061(1) -0.0342(8) 0.0083(9) -0.0223(9) C C8B 0.053(1) 0.089(2) 0.083(2) -0.0233(8) 0.0066(9) -0.033(1) C C9B 0.050(1) 0.074(2) 0.087(2) -0.0092(9) -0.0061(8) -0.024(1) C C10B 0.050(1) 0.055(1) 0.067(1) -0.0099(8) -0.0097(7) -0.0115(8) C C11B 0.0565(9) 0.059(1) 0.0496(9) -0.0258(7) -0.0002(7) -0.0106(7) C C12B 0.0683(9) 0.059(1) 0.0449(9) -0.0301(7) -0.0050(7) -0.0006(7) C N1C 0.049(1) 0.0479(9) 0.049(1) -0.0154(8) -0.0077(8) -0.0087(7) N N2C 0.047(1) 0.0459(9) 0.043(1) -0.0105(8) -0.0056(9) -0.0022(7) N C1C 0.066(1) 0.062(1) 0.057(1) -0.024(1) -0.017(1) -0.0113(8) C C2C 0.091(2) 0.080(2) 0.081(2) -0.041(2) -0.028(2) -0.016(1) C C3C 0.095(2) 0.077(2) 0.097(2) -0.048(2) -0.024(2) -0.014(1) C C4C 0.077(1) 0.060(1) 0.083(1) -0.035(1) -0.012(1) -0.0071(9) C C5C 0.093(2) 0.064(1) 0.101(2) -0.044(1) -0.009(2) 0.001(1) C C6C 0.092(2) 0.061(1) 0.089(2) -0.036(1) -0.005(2) 0.010(1) C C7C 0.074(2) 0.055(1) 0.064(1) -0.0227(9) -0.005(1) 0.0082(9) C C8C 0.088(2) 0.067(1) 0.060(1) -0.023(1) -0.010(1) 0.016(1) C C9C 0.084(2) 0.072(2) 0.051(1) -0.020(1) -0.018(1) 0.012(1) C C10C 0.061(1) 0.058(1) 0.045(1) -0.0143(9) -0.0129(9) 0.0019(8) C C11C 0.054(1) 0.0466(9) 0.0526(9) -0.0153(8) -0.0041(8) -0.0005(7) C C12C 0.056(1) 0.0484(9) 0.0591(9) -0.0197(8) -0.0064(8) -0.0060(7) C B1A 0.085(2) 0.086(2) 0.085(2) -0.031(2) -0.009(1) 0.008(2) B F1A 0.087(2) 0.082(2) 0.091(2) -0.036(2) -0.010(1) 0.003(2) F F2A 0.099(3) 0.173(4) 0.121(3) -0.018(2) -0.017(2) 0.056(3) F F3A 0.179(5) 0.125(3) 0.196(4) -0.093(3) -0.021(3) -0.026(2) F F4A 0.112(3) 0.143(4) 0.090(2) -0.018(2) 0.010(2) 0.016(2) F B1B 0.091(2) 0.070(2) 0.050(3) -0.036(2) -0.019(1) 0.007(2) B F1B 0.108(3) 0.102(2) 0.092(3) -0.051(2) -0.039(2) 0.044(2) F F2B 0.165(4) 0.084(2) 0.102(3) -0.052(2) -0.052(3) -0.007(2) F F3B 0.133(3) 0.111(4) 0.115(4) -0.018(2) 0.033(3) 0.022(3) F F4B 0.151(3) 0.101(3) 0.134(4) -0.071(2) -0.088(3) 0.037(2) F B1B' 0.091(3) 0.071(2) 0.058(3) -0.036(2) -0.018(1) 0.010(2) B F1B' 0.215(5) 0.106(3) 0.110(3) -0.026(3) 0.014(4) -0.034(3) F F2B' 0.123(3) 0.101(3) 0.194(6) -0.067(3) -0.086(3) 0.068(3) F F3B' 0.095(2) 0.079(2) 0.086(3) -0.042(2) -0.032(2) 0.026(2) F F4B' 0.125(3) 0.117(2) 0.084(3) -0.055(2) -0.041(2) 0.047(2) F OW 0.108(4) 0.171(5) 0.170(6) -0.057(4) -0.013(4) -0.001(4) O O1Et 0.142(6) 0.242(7) 0.149(6) -0.098(5) 0.015(4) -0.028(5) O C1Et 0.267(9) 0.376(9) 0.178(9) -0.239(9) -0.006(9) -0.078(9) C C2Et 0.237(9) 0.224(9) 0.195(9) -0.104(9) -0.034(9) -0.089(9) C # MOLECULAR GEOMETRY loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag Co N1A 2.144(3) 1_555 1_555 no Co N2A 2.146(4) 1_555 1_555 no Co N1B 2.149(4) 1_555 1_555 no Co N2B 2.130(4) 1_555 1_555 no Co N1C 2.139(4) 1_555 1_555 no Co N2C 2.139(4) 1_555 1_555 no N1A C1A 1.328(6) 1_555 1_555 no N1A C12A 1.360(6) 1_555 1_555 no N2A C10A 1.330(6) 1_555 1_555 no N2A C11A 1.360(5) 1_555 1_555 no C1A C2A 1.394(7) 1_555 1_555 no C2A C3A 1.352(8) 1_555 1_555 no C3A C4A 1.404(7) 1_555 1_555 no C4A C5A 1.430(7) 1_555 1_555 no C4A C12A 1.399(6) 1_555 1_555 no C5A C6A 1.350(8) 1_555 1_555 no C6A C7A 1.426(7) 1_555 1_555 no C7A C8A 1.404(8) 1_555 1_555 no C7A C11A 1.403(6) 1_555 1_555 no C8A C9A 1.360(8) 1_555 1_555 no C9A C10A 1.387(7) 1_555 1_555 no C11A C12A 1.433(6) 1_555 1_555 no N1B C1B 1.318(6) 1_555 1_555 no N1B C12B 1.368(6) 1_555 1_555 no N2B C10B 1.319(6) 1_555 1_555 no N2B C11B 1.364(6) 1_555 1_555 no C1B C2B 1.412(7) 1_555 1_555 no C2B C3B 1.354(8) 1_555 1_555 no C3B C4B 1.405(8) 1_555 1_555 no C4B C5B 1.425(8) 1_555 1_555 no C4B C12B 1.395(7) 1_555 1_555 no C5B C6B 1.339(9) 1_555 1_555 no C6B C7B 1.418(8) 1_555 1_555 no C7B C8B 1.401(8) 1_555 1_555 no C7B C11B 1.411(6) 1_555 1_555 no C8B C9B 1.352(8) 1_555 1_555 no C9B C10B 1.390(7) 1_555 1_555 no C11B C12B 1.429(7) 1_555 1_555 no N1C C1C 1.324(6) 1_555 1_555 no N1C C12C 1.369(6) 1_555 1_555 no N2C C10C 1.327(6) 1_555 1_555 no N2C C11C 1.360(6) 1_555 1_555 no C1C C2C 1.401(7) 1_555 1_555 no C2C C3C 1.361(8) 1_555 1_555 no C3C C4C 1.408(8) 1_555 1_555 no C4C C5C 1.435(8) 1_555 1_555 no C4C C12C 1.393(7) 1_555 1_555 no C5C C6C 1.363(9) 1_555 1_555 no C6C C7C 1.435(8) 1_555 1_555 no C7C C8C 1.381(8) 1_555 1_555 no C7C C11C 1.399(6) 1_555 1_555 no C8C C9C 1.371(8) 1_555 1_555 no C9C C10C 1.387(7) 1_555 1_555 no C11C C12C 1.423(7) 1_555 1_555 no B1A F1A 1.362(1) 1_555 1_555 no O1Et C1Et 1.364(13) 1_555 1_555 no C1Et C2Et 1.414(18) 1_555 1_555 no 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1A Co N2A 77.8(1) 1_555 1_555 1_555 no N1A Co N1B 92.4(1) 1_555 1_555 1_555 no N1A Co N2B 167.5(1) 1_555 1_555 1_555 no N1A Co N1C 93.1(1) 1_555 1_555 1_555 no N1A Co N2C 95.0(1) 1_555 1_555 1_555 no N2A Co N1B 94.6(1) 1_555 1_555 1_555 no N2A Co N2B 94.7(1) 1_555 1_555 1_555 no N2A Co N1C 166.4(1) 1_555 1_555 1_555 no N2A Co N2C 92.4(1) 1_555 1_555 1_555 no N1B Co N2B 78.1(1) 1_555 1_555 1_555 no N1B Co N1C 96.0(1) 1_555 1_555 1_555 no N1B Co N2C 170.7(1) 1_555 1_555 1_555 no N2B Co N1C 95.9(1) 1_555 1_555 1_555 no N2B Co N2C 95.3(1) 1_555 1_555 1_555 no N1C Co N2C 78.0(1) 1_555 1_555 1_555 no Co N1A C1A 128.5(3) 1_555 1_555 1_555 no Co N1A C12A 113.3(3) 1_555 1_555 1_555 no C1A N1A C12A 118.1(4) 1_555 1_555 1_555 no Co N2A C10A 128.3(3) 1_555 1_555 1_555 no Co N2A C11A 113.5(3) 1_555 1_555 1_555 no C10A N2A C11A 118.2(4) 1_555 1_555 1_555 no N1A C1A C2A 122.5(5) 1_555 1_555 1_555 no C1A C2A C3A 119.7(5) 1_555 1_555 1_555 no C2A C3A C4A 119.7(5) 1_555 1_555 1_555 no C3A C4A C5A 124.1(5) 1_555 1_555 1_555 no C3A C4A C12A 117.3(5) 1_555 1_555 1_555 no C5A C4A C12A 118.6(5) 1_555 1_555 1_555 no C4A C5A C6A 122.3(5) 1_555 1_555 1_555 no C5A C6A C7A 120.0(5) 1_555 1_555 1_555 no C6A C7A C8A 123.1(5) 1_555 1_555 1_555 no C6A C7A C11A 119.3(5) 1_555 1_555 1_555 no C8A C7A C11A 117.6(5) 1_555 1_555 1_555 no C7A C8A C9A 119.3(5) 1_555 1_555 1_555 no C8A C9A C10A 120.0(5) 1_555 1_555 1_555 no N2A C10A C9A 122.5(5) 1_555 1_555 1_555 no N2A C11A C7A 122.4(4) 1_555 1_555 1_555 no N2A C11A C12A 117.4(4) 1_555 1_555 1_555 no C7A C11A C12A 120.2(4) 1_555 1_555 1_555 no N1A C12A C4A 122.6(4) 1_555 1_555 1_555 no N1A C12A C11A 117.9(4) 1_555 1_555 1_555 no C4A C12A C11A 119.5(4) 1_555 1_555 1_555 no Co N1B C1B 128.8(3) 1_555 1_555 1_555 no Co N1B C12B 113.2(3) 1_555 1_555 1_555 no C1B N1B C12B 118.1(4) 1_555 1_555 1_555 no Co N2B C10B 128.9(3) 1_555 1_555 1_555 no Co N2B C11B 113.4(3) 1_555 1_555 1_555 no C10B N2B C11B 117.6(4) 1_555 1_555 1_555 no N1B C1B C2B 122.7(5) 1_555 1_555 1_555 no C1B C2B C3B 118.6(5) 1_555 1_555 1_555 no C2B C3B C4B 120.9(5) 1_555 1_555 1_555 no C3B C4B C5B 124.5(5) 1_555 1_555 1_555 no C3B C4B C12B 116.5(5) 1_555 1_555 1_555 no C5B C4B C12B 118.9(6) 1_555 1_555 1_555 no C4B C5B C6B 121.5(5) 1_555 1_555 1_555 no C5B C6B C7B 121.3(5) 1_555 1_555 1_555 no C6B C7B C8B 124.1(5) 1_555 1_555 1_555 no C6B C7B C11B 118.6(5) 1_555 1_555 1_555 no C8B C7B C11B 117.3(5) 1_555 1_555 1_555 no C7B C8B C9B 120.4(5) 1_555 1_555 1_555 no C8B C9B C10B 118.5(5) 1_555 1_555 1_555 no N2B C10B C9B 124.2(5) 1_555 1_555 1_555 no N2B C11B C7B 122.0(5) 1_555 1_555 1_555 no N2B C11B C12B 118.1(4) 1_555 1_555 1_555 no C7B C11B C12B 119.9(4) 1_555 1_555 1_555 no N1B C12B C4B 123.2(5) 1_555 1_555 1_555 no N1B C12B C11B 117.2(4) 1_555 1_555 1_555 no C4B C12B C11B 119.7(5) 1_555 1_555 1_555 no Co N1C C1C 129.1(3) 1_555 1_555 1_555 no Co N1C C12C 112.7(3) 1_555 1_555 1_555 no C1C N1C C12C 117.9(4) 1_555 1_555 1_555 no Co N2C C10C 129.0(3) 1_555 1_555 1_555 no Co N2C C11C 112.9(3) 1_555 1_555 1_555 no C10C N2C C11C 118.0(4) 1_555 1_555 1_555 no N1C C1C C2C 123.3(5) 1_555 1_555 1_555 no C1C C2C C3C 119.0(5) 1_555 1_555 1_555 no C2C C3C C4C 119.3(5) 1_555 1_555 1_555 no C3C C4C C5C 122.9(5) 1_555 1_555 1_555 no C3C C4C C12C 118.4(5) 1_555 1_555 1_555 no C5C C4C C12C 118.8(5) 1_555 1_555 1_555 no C4C C5C C6C 121.2(5) 1_555 1_555 1_555 no C5C C6C C7C 120.5(5) 1_555 1_555 1_555 no C6C C7C C8C 123.1(5) 1_555 1_555 1_555 no C6C C7C C11C 118.8(5) 1_555 1_555 1_555 no C8C C7C C11C 118.0(5) 1_555 1_555 1_555 no C7C C8C C9C 120.9(5) 1_555 1_555 1_555 no C8C C9C C10C 117.3(5) 1_555 1_555 1_555 no N2C C10C C9C 124.1(5) 1_555 1_555 1_555 no N2C C11C C7C 121.7(5) 1_555 1_555 1_555 no N2C C11C C12C 117.9(4) 1_555 1_555 1_555 no C7C C11C C12C 120.4(4) 1_555 1_555 1_555 no N1C C12C C4C 122.1(5) 1_555 1_555 1_555 no N1C C12C C11C 117.6(4) 1_555 1_555 1_555 no C4C C12C C11C 120.3(5) 1_555 1_555 1_555 no F1A B1A F2A 109.5 1_555 1_555 1_555 no O1Et C1Et C2Et 115.5(13) 1_555 1_555 1_555 no