# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H24 Co2 N4 O4' _chemical_formula_weight 694.45 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_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' _cell_length_a 22.9377(4) _cell_length_b 11.6666(2) _cell_length_c 23.2743(3) _cell_angle_alpha 90.00 _cell_angle_beta 110.9390(10) _cell_angle_gamma 90.00 _cell_volume 5817.01(16) _cell_formula_units_Z 8 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 5628 _cell_measurement_theta_min 2.34 _cell_measurement_theta_max 26.01 _exptl_crystal_description Block _exptl_crystal_colour Purple _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.586 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2832 _exptl_absorpt_coefficient_mu 1.191 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7019 _exptl_absorpt_correction_T_max 0.7165 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17982 _diffrn_reflns_av_R_equivalents 0.0306 _diffrn_reflns_av_sigmaI/netI 0.0299 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.87 _diffrn_reflns_theta_max 25.00 _reflns_number_total 5118 _reflns_number_gt 4160 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0405P)^2^+1.9973P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5118 _refine_ls_number_parameters 415 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0292 _refine_ls_wR_factor_ref 0.0791 _refine_ls_wR_factor_gt 0.0723 _refine_ls_goodness_of_fit_ref 1.047 _refine_ls_restrained_S_all 1.047 _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 0.92658(10) 0.22386(18) 0.06347(10) 0.0347(5) Uani 1 1 d . . . C2 C 0.82700(11) 0.2424(2) -0.04658(12) 0.0470(6) Uani 1 1 d . . . H2 H 0.7941 0.2496 -0.0840 0.056 Uiso 1 1 calc R . . C3 C 1.13431(11) 0.3441(2) 0.16497(11) 0.0388(5) Uani 1 1 d . . . C4 C 1.02536(10) -0.22077(19) 0.14442(10) 0.0360(5) Uani 1 1 d . . . C5 C 0.88138(13) -0.0156(2) 0.11373(12) 0.0507(6) Uani 1 1 d . . . H5 H 0.9175 0.0021 0.1467 0.061 Uiso 1 1 calc R . . C6 C 0.87183(11) 0.28323(19) 0.06127(12) 0.0412(6) Uani 1 1 d . . . C7 C 0.83341(10) -0.07220(19) 0.01279(11) 0.0385(5) Uani 1 1 d . . . C8 C 0.88007(10) 0.1798(2) -0.04419(11) 0.0389(5) Uani 1 1 d . . . H8 H 0.8813 0.1446 -0.0796 0.047 Uiso 1 1 calc R . . C9 C 0.94497(12) -0.3227(2) 0.07460(13) 0.0505(6) Uani 1 1 d . . . H9 H 0.9119 -0.3265 0.0371 0.061 Uiso 1 1 calc R . . C10 C 1.13990(14) 0.5383(2) 0.13339(15) 0.0605(8) Uani 1 1 d . . . H10 H 1.1570 0.6116 0.1404 0.073 Uiso 1 1 calc R . . C11 C 0.82236(11) 0.2929(2) 0.00438(13) 0.0480(6) Uani 1 1 d . . . H11 H 0.7866 0.3337 0.0016 0.058 Uiso 1 1 calc R . . C12 C 1.04152(12) -0.3141(2) 0.18614(11) 0.0459(6) Uani 1 1 d . . . C13 C 1.09381(13) 0.5141(2) 0.07898(14) 0.0587(7) Uani 1 1 d . . . H13 H 1.0794 0.5699 0.0487 0.070 Uiso 1 1 calc R . . C14 C 0.87062(13) 0.3250(2) 0.11758(13) 0.0521(7) Uani 1 1 d . . . H14 H 0.8356 0.3639 0.1186 0.063 Uiso 1 1 calc R . . C15 C 1.19926(11) 0.2746(2) 0.26400(12) 0.0498(6) Uani 1 1 d . . . H15 H 1.2126 0.2163 0.2931 0.060 Uiso 1 1 calc R . . C16 C 1.16224(12) 0.4537(2) 0.17934(12) 0.0472(6) Uani 1 1 d . . . C17 C 1.10835(13) -0.1074(2) 0.21306(11) 0.0521(7) Uani 1 1 d . . . H17 H 1.1311 -0.0397 0.2233 0.062 Uiso 1 1 calc R . . C18 C 1.06843(13) 0.4035(2) 0.06940(13) 0.0526(7) Uani 1 1 d . . . H18 H 1.0361 0.3880 0.0325 0.063 Uiso 1 1 calc R . . C19 C 0.95713(14) -0.4173(2) 0.11347(14) 0.0605(8) Uani 1 1 d . . . H19 H 0.9324 -0.4826 0.1019 0.073 Uiso 1 1 calc R . . C20 C 0.97297(13) 0.2531(2) 0.16764(12) 0.0512(6) Uani 1 1 d . . . H20 H 1.0072 0.2448 0.2039 0.061 Uiso 1 1 calc R . . C21 C 1.00503(14) -0.4139(2) 0.16816(14) 0.0585(7) Uani 1 1 d . . . H21 H 1.0139 -0.4776 0.1939 0.070 Uiso 1 1 calc R . . C22 C 1.22700(13) 0.3823(3) 0.27768(14) 0.0599(7) Uani 1 1 d . . . H22 H 1.2583 0.3942 0.3157 0.072 Uiso 1 1 calc R . . C23 C 0.92009(14) 0.3088(2) 0.17017(13) 0.0576(7) Uani 1 1 d . . . H23 H 0.9189 0.3345 0.2076 0.069 Uiso 1 1 calc R . . C24 C 0.77393(12) -0.0687(2) 0.01760(13) 0.0509(7) Uani 1 1 d . . . C25 C 0.82370(14) -0.0091(2) 0.12200(14) 0.0606(8) Uani 1 1 d . . . H25 H 0.8217 0.0137 0.1595 0.073 Uiso 1 1 calc R . . C26 C 1.09269(14) -0.3018(2) 0.24103(13) 0.0622(8) Uani 1 1 d . . . H26 H 1.1043 -0.3617 0.2692 0.075 Uiso 1 1 calc R . . C27 C 1.12537(15) -0.2017(2) 0.25309(13) 0.0667(9) Uani 1 1 d . . . H27 H 1.1601 -0.1956 0.2891 0.080 Uiso 1 1 calc R . . C28 C 0.77134(14) -0.0366(3) 0.07473(16) 0.0633(8) Uani 1 1 d . . . H28 H 0.7330 -0.0342 0.0800 0.076 Uiso 1 1 calc R . . C29 C 1.20951(13) 0.4709(3) 0.23673(14) 0.0616(8) Uani 1 1 d . . . H29 H 1.2288 0.5420 0.2468 0.074 Uiso 1 1 calc R . . C30 C 0.92997(10) 0.17009(18) 0.00961(10) 0.0337(5) Uani 1 1 d . . . C31 C 1.15249(11) 0.2523(2) 0.20834(11) 0.0412(6) Uani 1 1 d . . . C32 C 0.84096(10) -0.10383(19) -0.04354(11) 0.0385(5) Uani 1 1 d . . . C33 C 0.78850(12) -0.1301(2) -0.09309(13) 0.0558(7) Uani 1 1 d . . . H33 H 0.7921 -0.1507 -0.1303 0.067 Uiso 1 1 calc R . . C34 C 0.72903(13) -0.1262(3) -0.08806(17) 0.0739(9) Uani 1 1 d . . . H34 H 0.6939 -0.1439 -0.1222 0.089 Uiso 1 1 calc R . . C35 C 0.72208(13) -0.0974(3) -0.03460(17) 0.0714(9) Uani 1 1 d . . . H35 H 0.6824 -0.0965 -0.0324 0.086 Uiso 1 1 calc R . . C36 C 1.05814(11) -0.11463(19) 0.15877(10) 0.0373(5) Uani 1 1 d . . . Co1 Co 0.967450(13) -0.07243(3) 0.039305(13) 0.03377(10) Uani 1 1 d . . . Co2 Co 1.060071(14) 0.14114(3) 0.108124(14) 0.03596(10) Uani 1 1 d . . . N1 N 1.08804(9) 0.32007(17) 0.11017(9) 0.0425(5) Uani 1 1 d . . . N2 N 0.97678(9) 0.21152(16) 0.11637(9) 0.0396(5) Uani 1 1 d . . . N3 N 0.88637(9) -0.04563(16) 0.06131(9) 0.0391(5) Uani 1 1 d . . . N4 N 0.97842(9) -0.22753(16) 0.08873(9) 0.0393(5) Uani 1 1 d . . . O1 O 0.98105(6) 0.10657(13) 0.01746(7) 0.0340(3) Uani 1 1 d . . . O2 O 1.03819(7) -0.03035(13) 0.11779(7) 0.0396(4) Uani 1 1 d . . . O3 O 1.12418(8) 0.15313(14) 0.19299(8) 0.0499(4) Uani 1 1 d . . . O4 O 0.89852(7) -0.10471(14) -0.04394(7) 0.0400(4) 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 0.0359(12) 0.0317(12) 0.0375(13) 0.0025(10) 0.0144(11) -0.0051(10) C2 0.0346(13) 0.0511(15) 0.0479(16) 0.0120(12) 0.0056(12) 0.0010(11) C3 0.0371(13) 0.0408(13) 0.0411(14) -0.0056(11) 0.0171(11) -0.0027(11) C4 0.0376(12) 0.0396(13) 0.0313(13) 0.0001(10) 0.0130(11) -0.0003(10) C5 0.0591(16) 0.0520(16) 0.0450(16) 0.0056(13) 0.0235(13) -0.0012(13) C6 0.0432(14) 0.0336(13) 0.0520(16) 0.0036(11) 0.0234(13) -0.0017(11) C7 0.0318(12) 0.0325(12) 0.0492(15) 0.0102(11) 0.0121(11) 0.0017(10) C8 0.0351(12) 0.0433(13) 0.0353(13) 0.0044(11) 0.0088(11) 0.0011(11) C9 0.0448(15) 0.0513(15) 0.0500(16) -0.0009(13) 0.0102(13) -0.0153(12) C10 0.069(2) 0.0420(15) 0.075(2) 0.0015(15) 0.0323(18) -0.0090(14) C11 0.0392(14) 0.0422(14) 0.0648(18) 0.0077(13) 0.0212(14) 0.0063(12) C12 0.0552(16) 0.0401(14) 0.0415(15) 0.0035(11) 0.0163(13) 0.0007(12) C13 0.0631(18) 0.0496(17) 0.064(2) 0.0152(15) 0.0227(16) 0.0035(14) C14 0.0567(17) 0.0475(15) 0.0641(19) 0.0004(14) 0.0360(16) 0.0034(13) C15 0.0460(15) 0.0531(16) 0.0420(15) -0.0037(12) 0.0054(12) -0.0040(13) C16 0.0478(15) 0.0437(15) 0.0542(17) -0.0081(13) 0.0231(13) -0.0084(12) C17 0.0601(17) 0.0428(14) 0.0368(15) 0.0025(12) -0.0028(13) -0.0048(13) C18 0.0523(16) 0.0550(16) 0.0476(17) 0.0065(13) 0.0142(14) 0.0038(13) C19 0.0642(18) 0.0444(16) 0.069(2) 0.0014(14) 0.0196(17) -0.0202(14) C20 0.0585(16) 0.0591(16) 0.0372(15) -0.0044(13) 0.0188(13) -0.0055(14) C21 0.0706(19) 0.0417(15) 0.0613(19) 0.0125(14) 0.0213(16) -0.0035(14) C22 0.0551(17) 0.0625(19) 0.0526(18) -0.0115(15) 0.0078(14) -0.0137(15) C23 0.071(2) 0.0625(18) 0.0487(18) -0.0081(14) 0.0327(16) -0.0015(15) C24 0.0395(14) 0.0488(16) 0.0679(19) 0.0096(13) 0.0236(14) 0.0063(12) C25 0.075(2) 0.0593(18) 0.0634(19) 0.0122(15) 0.0440(18) 0.0160(16) C26 0.080(2) 0.0480(17) 0.0427(17) 0.0137(13) 0.0029(15) 0.0022(15) C27 0.080(2) 0.0544(18) 0.0390(16) 0.0027(13) -0.0112(15) -0.0010(16) C28 0.0526(18) 0.0666(19) 0.083(2) 0.0186(17) 0.0393(18) 0.0155(15) C29 0.0633(18) 0.0494(16) 0.067(2) -0.0154(15) 0.0177(16) -0.0210(15) C30 0.0328(12) 0.0306(11) 0.0385(13) 0.0059(10) 0.0138(11) -0.0027(9) C31 0.0391(13) 0.0425(14) 0.0401(14) -0.0057(11) 0.0118(11) -0.0047(11) C32 0.0310(12) 0.0345(12) 0.0450(15) 0.0016(11) 0.0074(11) 0.0007(10) C33 0.0356(14) 0.0626(18) 0.0568(18) -0.0122(14) 0.0015(13) 0.0016(13) C34 0.0297(15) 0.093(2) 0.083(2) -0.013(2) -0.0006(15) -0.0023(15) C35 0.0317(15) 0.088(2) 0.092(3) 0.001(2) 0.0181(17) 0.0024(15) C36 0.0417(13) 0.0357(12) 0.0329(13) 0.0028(10) 0.0114(11) 0.0011(10) Co1 0.02877(17) 0.03987(19) 0.02941(18) 0.00095(13) 0.00640(13) -0.00439(13) Co2 0.03364(18) 0.03921(19) 0.03036(18) -0.00181(14) 0.00575(14) -0.00246(14) N1 0.0417(11) 0.0426(11) 0.0411(12) -0.0012(10) 0.0124(10) -0.0016(9) N2 0.0407(11) 0.0422(11) 0.0346(11) -0.0018(9) 0.0120(9) -0.0041(9) N3 0.0379(11) 0.0412(11) 0.0389(12) 0.0042(9) 0.0144(9) -0.0014(9) N4 0.0376(11) 0.0417(11) 0.0371(11) 0.0018(9) 0.0115(9) -0.0065(9) O1 0.0280(8) 0.0385(8) 0.0334(9) 0.0008(7) 0.0086(7) 0.0016(7) O2 0.0417(9) 0.0362(8) 0.0331(9) 0.0046(7) 0.0039(7) -0.0051(7) O3 0.0556(11) 0.0415(10) 0.0399(10) 0.0007(8) 0.0015(8) -0.0110(8) O4 0.0293(8) 0.0514(10) 0.0367(9) -0.0041(8) 0.0086(7) -0.0051(7) _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 N2 1.360(3) . ? C1 C6 1.419(3) . ? C1 C30 1.428(3) . ? C2 C11 1.362(4) . ? C2 C8 1.404(3) . ? C3 N1 1.366(3) . ? C3 C16 1.416(3) . ? C3 C31 1.428(3) . ? C4 N4 1.359(3) . ? C4 C12 1.418(3) . ? C4 C36 1.425(3) . ? C5 N3 1.313(3) . ? C5 C25 1.406(4) . ? C6 C14 1.408(3) . ? C6 C11 1.407(3) . ? C7 N3 1.366(3) . ? C7 C24 1.409(3) . ? C7 C32 1.431(3) . ? C8 C30 1.366(3) . ? C9 N4 1.322(3) . ? C9 C19 1.391(4) . ? C10 C13 1.358(4) . ? C10 C16 1.410(4) . ? C12 C26 1.400(4) . ? C12 C21 1.407(4) . ? C13 C18 1.400(4) . ? C14 C23 1.352(4) . ? C15 C31 1.380(3) . ? C15 C22 1.393(4) . ? C16 C29 1.402(4) . ? C17 C36 1.375(3) . ? C17 C27 1.404(4) . ? C18 N1 1.321(3) . ? C19 C21 1.353(4) . ? C20 N2 1.319(3) . ? C20 C23 1.396(4) . ? C22 C29 1.365(4) . ? C24 C28 1.403(4) . ? C24 C35 1.403(4) . ? C25 C28 1.346(4) . ? C26 C27 1.361(4) . ? C30 O1 1.342(3) . ? C31 O3 1.313(3) . ? C32 O4 1.324(3) . ? C32 C33 1.371(3) . ? C33 C34 1.411(4) . ? C34 C35 1.352(4) . ? C36 O2 1.332(3) . ? Co1 O2 2.0229(15) . ? Co1 O4 2.0509(15) . ? Co1 O1 2.1012(14) 5_755 ? Co1 N4 2.1105(19) . ? Co1 N3 2.1212(18) . ? Co1 O1 2.1979(15) . ? Co2 O3 2.0019(17) . ? Co2 O4 2.0805(15) 5_755 ? Co2 O2 2.0943(15) . ? Co2 N2 2.1500(19) . ? Co2 N1 2.179(2) . ? Co2 O1 2.2732(15) . ? O1 Co1 2.1012(14) 5_755 ? O4 Co2 2.0805(15) 5_755 ? 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 N2 C1 C6 122.4(2) . . ? N2 C1 C30 116.99(19) . . ? C6 C1 C30 120.5(2) . . ? C11 C2 C8 121.8(2) . . ? N1 C3 C16 122.8(2) . . ? N1 C3 C31 116.1(2) . . ? C16 C3 C31 121.2(2) . . ? N4 C4 C12 122.2(2) . . ? N4 C4 C36 116.5(2) . . ? C12 C4 C36 121.4(2) . . ? N3 C5 C25 122.7(3) . . ? C14 C6 C11 124.8(2) . . ? C14 C6 C1 116.6(2) . . ? C11 C6 C1 118.6(2) . . ? N3 C7 C24 121.9(2) . . ? N3 C7 C32 116.92(19) . . ? C24 C7 C32 121.2(2) . . ? C30 C8 C2 120.7(2) . . ? N4 C9 C19 122.8(3) . . ? C13 C10 C16 120.8(3) . . ? C2 C11 C6 119.8(2) . . ? C26 C12 C21 124.9(2) . . ? C26 C12 C4 118.3(2) . . ? C21 C12 C4 116.7(2) . . ? C10 C13 C18 118.7(3) . . ? C23 C14 C6 120.3(2) . . ? C31 C15 C22 121.5(3) . . ? C29 C16 C10 124.8(3) . . ? C29 C16 C3 119.0(3) . . ? C10 C16 C3 116.2(2) . . ? C36 C17 C27 120.3(2) . . ? N1 C18 C13 123.3(3) . . ? C21 C19 C9 119.7(2) . . ? N2 C20 C23 123.3(3) . . ? C19 C21 C12 120.1(2) . . ? C29 C22 C15 121.8(3) . . ? C14 C23 C20 119.2(2) . . ? C28 C24 C35 125.1(3) . . ? C28 C24 C7 117.0(3) . . ? C35 C24 C7 118.0(3) . . ? C28 C25 C5 118.9(3) . . ? C27 C26 C12 119.8(3) . . ? C26 C27 C17 122.2(3) . . ? C25 C28 C24 120.7(2) . . ? C22 C29 C16 119.4(3) . . ? O1 C30 C8 125.1(2) . . ? O1 C30 C1 116.2(2) . . ? C8 C30 C1 118.5(2) . . ? O3 C31 C15 124.4(2) . . ? O3 C31 C3 118.5(2) . . ? C15 C31 C3 117.1(2) . . ? O4 C32 C33 124.7(2) . . ? O4 C32 C7 117.1(2) . . ? C33 C32 C7 118.1(2) . . ? C32 C33 C34 120.4(3) . . ? C35 C34 C33 121.3(3) . . ? C34 C35 C24 120.9(3) . . ? O2 C36 C17 125.0(2) . . ? O2 C36 C4 117.1(2) . . ? C17 C36 C4 117.9(2) . . ? O2 Co1 O4 175.16(6) . . ? O2 Co1 O1 99.44(6) . 5_755 ? O4 Co1 O1 77.77(6) . 5_755 ? O2 Co1 N4 79.34(7) . . ? O4 Co1 N4 105.01(7) . . ? O1 Co1 N4 101.29(7) 5_755 . ? O2 Co1 N3 103.63(7) . . ? O4 Co1 N3 78.97(7) . . ? O1 Co1 N3 156.67(7) 5_755 . ? N4 Co1 N3 86.49(7) . . ? O2 Co1 O1 81.02(6) . . ? O4 Co1 O1 94.66(6) . . ? O1 Co1 O1 82.91(6) 5_755 . ? N4 Co1 O1 160.33(7) . . ? N3 Co1 O1 97.18(6) . . ? O3 Co2 O4 111.09(7) . 5_755 ? O3 Co2 O2 94.62(6) . . ? O4 Co2 O2 94.04(6) 5_755 . ? O3 Co2 N2 104.36(7) . . ? O4 Co2 N2 142.21(7) 5_755 . ? O2 Co2 N2 95.77(7) . . ? O3 Co2 N1 78.75(7) . . ? O4 Co2 N1 90.28(7) 5_755 . ? O2 Co2 N1 173.06(7) . . ? N2 Co2 N1 84.04(7) . . ? O3 Co2 O1 171.58(6) . . ? O4 Co2 O1 73.41(5) 5_755 . ? O2 Co2 O1 77.76(6) . . ? N2 Co2 O1 73.23(6) . . ? N1 Co2 O1 108.72(7) . . ? C18 N1 C3 118.1(2) . . ? C18 N1 Co2 131.92(18) . . ? C3 N1 Co2 109.99(15) . . ? C20 N2 C1 118.1(2) . . ? C20 N2 Co2 124.70(18) . . ? C1 N2 Co2 116.85(14) . . ? C5 N3 C7 118.8(2) . . ? C5 N3 Co1 129.71(18) . . ? C7 N3 Co1 111.36(15) . . ? C9 N4 C4 118.5(2) . . ? C9 N4 Co1 129.69(17) . . ? C4 N4 Co1 111.68(14) . . ? C30 O1 Co1 132.73(13) . 5_755 ? C30 O1 Co1 111.52(12) . . ? Co1 O1 Co1 97.09(6) 5_755 . ? C30 O1 Co2 113.33(13) . . ? Co1 O1 Co2 100.16(6) 5_755 . ? Co1 O1 Co2 94.92(6) . . ? C36 O2 Co1 115.27(14) . . ? C36 O2 Co2 138.42(14) . . ? Co1 O2 Co2 106.29(7) . . ? C31 O3 Co2 116.59(15) . . ? C32 O4 Co1 115.22(14) . . ? C32 O4 Co2 135.99(15) . 5_755 ? Co1 O4 Co2 108.67(6) . 5_755 ? 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 N2 C1 C6 C14 -2.8(3) . . . . ? C30 C1 C6 C14 174.7(2) . . . . ? N2 C1 C6 C11 179.3(2) . . . . ? C30 C1 C6 C11 -3.2(3) . . . . ? C11 C2 C8 C30 -1.8(4) . . . . ? C8 C2 C11 C6 0.3(4) . . . . ? C14 C6 C11 C2 -175.5(2) . . . . ? C1 C6 C11 C2 2.2(3) . . . . ? N4 C4 C12 C26 176.5(2) . . . . ? C36 C4 C12 C26 -3.0(4) . . . . ? N4 C4 C12 C21 -2.2(3) . . . . ? C36 C4 C12 C21 178.3(2) . . . . ? C16 C10 C13 C18 0.4(4) . . . . ? C11 C6 C14 C23 178.3(2) . . . . ? C1 C6 C14 C23 0.6(4) . . . . ? C13 C10 C16 C29 -180.0(3) . . . . ? C13 C10 C16 C3 0.5(4) . . . . ? N1 C3 C16 C29 -180.0(2) . . . . ? C31 C3 C16 C29 1.4(3) . . . . ? N1 C3 C16 C10 -0.4(3) . . . . ? C31 C3 C16 C10 -179.0(2) . . . . ? C10 C13 C18 N1 -1.6(4) . . . . ? N4 C9 C19 C21 -0.2(4) . . . . ? C9 C19 C21 C12 1.3(4) . . . . ? C26 C12 C21 C19 -178.8(3) . . . . ? C4 C12 C21 C19 -0.2(4) . . . . ? C31 C15 C22 C29 -0.3(4) . . . . ? C6 C14 C23 C20 1.8(4) . . . . ? N2 C20 C23 C14 -2.2(4) . . . . ? N3 C7 C24 C28 0.0(4) . . . . ? C32 C7 C24 C28 -180.0(2) . . . . ? N3 C7 C24 C35 -180.0(2) . . . . ? C32 C7 C24 C35 0.1(4) . . . . ? N3 C5 C25 C28 1.1(4) . . . . ? C21 C12 C26 C27 178.7(3) . . . . ? C4 C12 C26 C27 0.1(4) . . . . ? C12 C26 C27 C17 2.2(5) . . . . ? C36 C17 C27 C26 -1.7(5) . . . . ? C5 C25 C28 C24 -1.4(4) . . . . ? C35 C24 C28 C25 -179.2(3) . . . . ? C7 C24 C28 C25 0.9(4) . . . . ? C15 C22 C29 C16 0.2(4) . . . . ? C10 C16 C29 C22 179.7(3) . . . . ? C3 C16 C29 C22 -0.8(4) . . . . ? C2 C8 C30 O1 175.7(2) . . . . ? C2 C8 C30 C1 0.8(3) . . . . ? N2 C1 C30 O1 4.0(3) . . . . ? C6 C1 C30 O1 -173.66(18) . . . . ? N2 C1 C30 C8 179.34(19) . . . . ? C6 C1 C30 C8 1.7(3) . . . . ? C22 C15 C31 O3 -179.3(2) . . . . ? C22 C15 C31 C3 0.8(4) . . . . ? N1 C3 C31 O3 0.0(3) . . . . ? C16 C3 C31 O3 178.7(2) . . . . ? N1 C3 C31 C15 179.9(2) . . . . ? C16 C3 C31 C15 -1.4(3) . . . . ? N3 C7 C32 O4 0.0(3) . . . . ? C24 C7 C32 O4 179.9(2) . . . . ? N3 C7 C32 C33 -179.6(2) . . . . ? C24 C7 C32 C33 0.4(4) . . . . ? O4 C32 C33 C34 -179.7(3) . . . . ? C7 C32 C33 C34 -0.2(4) . . . . ? C32 C33 C34 C35 -0.4(5) . . . . ? C33 C34 C35 C24 0.9(5) . . . . ? C28 C24 C35 C34 179.3(3) . . . . ? C7 C24 C35 C34 -0.7(5) . . . . ? C27 C17 C36 O2 179.9(2) . . . . ? C27 C17 C36 C4 -1.2(4) . . . . ? N4 C4 C36 O2 2.9(3) . . . . ? C12 C4 C36 O2 -177.5(2) . . . . ? N4 C4 C36 C17 -176.0(2) . . . . ? C12 C4 C36 C17 3.5(3) . . . . ? C13 C18 N1 C3 1.7(4) . . . . ? C13 C18 N1 Co2 -178.42(19) . . . . ? C16 C3 N1 C18 -0.7(3) . . . . ? C31 C3 N1 C18 178.0(2) . . . . ? C16 C3 N1 Co2 179.43(17) . . . . ? C31 C3 N1 Co2 -1.9(2) . . . . ? O3 Co2 N1 C18 -177.6(2) . . . . ? O4 Co2 N1 C18 70.9(2) 5_755 . . . ? O2 Co2 N1 C18 -160.4(5) . . . . ? N2 Co2 N1 C18 -71.6(2) . . . . ? O1 Co2 N1 C18 -1.6(2) . . . . ? O3 Co2 N1 C3 2.26(14) . . . . ? O4 Co2 N1 C3 -109.20(15) 5_755 . . . ? O2 Co2 N1 C3 19.4(6) . . . . ? N2 Co2 N1 C3 108.23(15) . . . . ? O1 Co2 N1 C3 178.24(13) . . . . ? C23 C20 N2 C1 0.0(4) . . . . ? C23 C20 N2 Co2 173.18(19) . . . . ? C6 C1 N2 C20 2.5(3) . . . . ? C30 C1 N2 C20 -175.1(2) . . . . ? C6 C1 N2 Co2 -171.19(16) . . . . ? C30 C1 N2 Co2 11.2(2) . . . . ? O3 Co2 N2 C20 0.8(2) . . . . ? O4 Co2 N2 C20 -158.70(18) 5_755 . . . ? O2 Co2 N2 C20 97.1(2) . . . . ? N1 Co2 N2 C20 -76.0(2) . . . . ? O1 Co2 N2 C20 172.4(2) . . . . ? O3 Co2 N2 C1 174.04(15) . . . . ? O4 Co2 N2 C1 14.6(2) 5_755 . . . ? O2 Co2 N2 C1 -89.68(16) . . . . ? N1 Co2 N2 C1 97.30(16) . . . . ? O1 Co2 N2 C1 -14.33(15) . . . . ? C25 C5 N3 C7 -0.3(4) . . . . ? C25 C5 N3 Co1 -175.36(19) . . . . ? C24 C7 N3 C5 -0.3(3) . . . . ? C32 C7 N3 C5 179.7(2) . . . . ? C24 C7 N3 Co1 175.67(18) . . . . ? C32 C7 N3 Co1 -4.4(2) . . . . ? O2 Co1 N3 C5 -3.7(2) . . . . ? O4 Co1 N3 C5 -179.5(2) . . . . ? O1 Co1 N3 C5 -174.84(18) 5_755 . . . ? N4 Co1 N3 C5 74.5(2) . . . . ? O1 Co1 N3 C5 -86.1(2) . . . . ? O2 Co1 N3 C7 -179.04(14) . . . . ? O4 Co1 N3 C7 5.13(14) . . . . ? O1 Co1 N3 C7 9.8(3) 5_755 . . . ? N4 Co1 N3 C7 -100.91(15) . . . . ? O1 Co1 N3 C7 98.50(15) . . . . ? C19 C9 N4 C4 -2.2(4) . . . . ? C19 C9 N4 Co1 -177.8(2) . . . . ? C12 C4 N4 C9 3.4(3) . . . . ? C36 C4 N4 C9 -177.1(2) . . . . ? C12 C4 N4 Co1 179.76(17) . . . . ? C36 C4 N4 Co1 -0.7(2) . . . . ? O2 Co1 N4 C9 175.0(2) . . . . ? O4 Co1 N4 C9 -7.2(2) . . . . ? O1 Co1 N4 C9 -87.4(2) 5_755 . . . ? N3 Co1 N4 C9 70.4(2) . . . . ? O1 Co1 N4 C9 171.94(19) . . . . ? O2 Co1 N4 C4 -0.91(14) . . . . ? O4 Co1 N4 C4 176.91(14) . . . . ? O1 Co1 N4 C4 96.71(15) 5_755 . . . ? N3 Co1 N4 C4 -105.49(15) . . . . ? O1 Co1 N4 C4 -3.9(3) . . . . ? C8 C30 O1 Co1 37.7(3) . . . 5_755 ? C1 C30 O1 Co1 -147.29(15) . . . 5_755 ? C8 C30 O1 Co1 -85.3(2) . . . . ? C1 C30 O1 Co1 89.69(18) . . . . ? C8 C30 O1 Co2 168.97(17) . . . . ? C1 C30 O1 Co2 -16.0(2) . . . . ? O2 Co1 O1 C30 -117.58(14) . . . . ? O4 Co1 O1 C30 64.61(14) . . . . ? O1 Co1 O1 C30 141.64(16) 5_755 . . . ? N4 Co1 O1 C30 -114.6(2) . . . . ? N3 Co1 O1 C30 -14.84(15) . . . . ? O2 Co1 O1 Co1 100.78(6) . . . 5_755 ? O4 Co1 O1 Co1 -77.03(6) . . . 5_755 ? O1 Co1 O1 Co1 0.0 5_755 . . 5_755 ? N4 Co1 O1 Co1 103.78(19) . . . 5_755 ? N3 Co1 O1 Co1 -156.48(7) . . . 5_755 ? O2 Co1 O1 Co2 -0.12(6) . . . . ? O4 Co1 O1 Co2 -177.93(5) . . . . ? O1 Co1 O1 Co2 -100.90(6) 5_755 . . . ? N4 Co1 O1 Co2 2.9(2) . . . . ? N3 Co1 O1 Co2 102.62(7) . . . . ? O3 Co2 O1 C30 90.7(5) . . . . ? O4 Co2 O1 C30 -145.86(14) 5_755 . . . ? O2 Co2 O1 C30 116.10(13) . . . . ? N2 Co2 O1 C30 16.15(13) . . . . ? N1 Co2 O1 C30 -61.34(14) . . . . ? O3 Co2 O1 Co1 -123.5(4) . . . 5_755 ? O4 Co2 O1 Co1 0.03(6) 5_755 . . 5_755 ? O2 Co2 O1 Co1 -98.01(7) . . . 5_755 ? N2 Co2 O1 Co1 162.04(8) . . . 5_755 ? N1 Co2 O1 Co1 84.55(7) . . . 5_755 ? O3 Co2 O1 Co1 -25.3(5) . . . . ? O4 Co2 O1 Co1 98.16(6) 5_755 . . . ? O2 Co2 O1 Co1 0.12(5) . . . . ? N2 Co2 O1 Co1 -99.83(7) . . . . ? N1 Co2 O1 Co1 -177.32(6) . . . . ? C17 C36 O2 Co1 175.2(2) . . . . ? C4 C36 O2 Co1 -3.7(2) . . . . ? C17 C36 O2 Co2 -2.9(4) . . . . ? C4 C36 O2 Co2 178.24(15) . . . . ? O4 Co1 O2 C36 -151.7(7) . . . . ? O1 Co1 O2 C36 -97.32(15) 5_755 . . . ? N4 Co1 O2 C36 2.51(15) . . . . ? N3 Co1 O2 C36 86.21(16) . . . . ? O1 Co1 O2 C36 -178.52(15) . . . . ? O4 Co1 O2 Co2 27.0(8) . . . . ? O1 Co1 O2 Co2 81.33(7) 5_755 . . . ? N4 Co1 O2 Co2 -178.84(8) . . . . ? N3 Co1 O2 Co2 -95.14(8) . . . . ? O1 Co1 O2 Co2 0.13(6) . . . . ? O3 Co2 O2 C36 -5.6(2) . . . . ? O4 Co2 O2 C36 106.0(2) 5_755 . . . ? N2 Co2 O2 C36 -110.6(2) . . . . ? N1 Co2 O2 C36 -22.5(7) . . . . ? O1 Co2 O2 C36 178.0(2) . . . . ? O3 Co2 O2 Co1 176.25(7) . . . . ? O4 Co2 O2 Co1 -72.18(7) 5_755 . . . ? N2 Co2 O2 Co1 71.28(8) . . . . ? N1 Co2 O2 Co1 159.4(5) . . . . ? O1 Co2 O2 Co1 -0.13(6) . . . . ? C15 C31 O3 Co2 -177.69(19) . . . . ? C3 C31 O3 Co2 2.1(3) . . . . ? O4 Co2 O3 C31 83.53(17) 5_755 . . . ? O2 Co2 O3 C31 179.67(17) . . . . ? N2 Co2 O3 C31 -83.16(18) . . . . ? N1 Co2 O3 C31 -2.38(16) . . . . ? O1 Co2 O3 C31 -155.4(4) . . . . ? C33 C32 O4 Co1 -175.8(2) . . . . ? C7 C32 O4 Co1 4.7(3) . . . . ? C33 C32 O4 Co2 -0.5(4) . . . 5_755 ? C7 C32 O4 Co2 180.00(15) . . . 5_755 ? O2 Co1 O4 C32 -128.4(7) . . . . ? O1 Co1 O4 C32 176.53(16) 5_755 . . . ? N4 Co1 O4 C32 77.94(16) . . . . ? N3 Co1 O4 C32 -5.35(15) . . . . ? O1 Co1 O4 C32 -101.77(15) . . . . ? O2 Co1 O4 Co2 55.1(8) . . . 5_755 ? O1 Co1 O4 Co2 -0.04(7) 5_755 . . 5_755 ? N4 Co1 O4 Co2 -98.62(8) . . . 5_755 ? N3 Co1 O4 Co2 178.08(9) . . . 5_755 ? O1 Co1 O4 Co2 81.66(7) . . . 5_755 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.729 _refine_diff_density_min -0.238 _refine_diff_density_rms 0.048 _database_code_depnum_ccdc_archive 'CCDC 978118' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C49 H34 Co2 N5 Na O5' _chemical_formula_weight 913.66 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' O O 0.0106 0.0060 '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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.2745(8) _cell_length_b 13.8673(7) _cell_length_c 14.0374(8) _cell_angle_alpha 68.967(3) _cell_angle_beta 62.873(4) _cell_angle_gamma 68.017(3) _cell_volume 2076.4(2) _cell_formula_units_Z 2 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 4106 _cell_measurement_theta_min 2.70 _cell_measurement_theta_max 20.21 _exptl_crystal_description Block _exptl_crystal_colour Purple _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 936 _exptl_absorpt_coefficient_mu 0.865 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.8063 _exptl_absorpt_correction_T_max 0.8193 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30727 _diffrn_reflns_av_R_equivalents 0.0575 _diffrn_reflns_av_sigmaI/netI 0.0543 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7315 _reflns_number_gt 4729 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0580P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7315 _refine_ls_number_parameters 591 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0827 _refine_ls_R_factor_gt 0.0441 _refine_ls_wR_factor_ref 0.1171 _refine_ls_wR_factor_gt 0.0975 _refine_ls_goodness_of_fit_ref 0.995 _refine_ls_restrained_S_all 0.995 _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 0.3113(3) -0.0917(2) 0.5723(3) 0.0440(8) Uani 1 1 d . . . C2 C 0.4137(3) -0.0779(3) 0.8354(3) 0.0475(8) Uani 1 1 d . . . C3 C 0.2791(3) 0.1969(3) 0.3593(3) 0.0477(8) Uani 1 1 d . . . C4 C 0.2144(3) 0.1979(3) 0.7110(3) 0.0507(9) Uani 1 1 d . . . C5 C 0.2408(3) -0.1380(3) 0.6811(3) 0.0488(8) Uani 1 1 d . . . C6 C 0.5826(4) 0.5484(3) 0.3006(4) 0.0774(12) Uani 1 1 d . . . H6 H 0.6524 0.5668 0.2522 0.093 Uiso 1 1 calc R . . C7 C 0.2751(3) 0.1150(3) 0.3277(3) 0.0514(9) Uani 1 1 d . . . C8 C 0.1103(3) 0.2171(3) 0.6926(3) 0.0550(9) Uani 1 1 d . . . C9 C 0.4643(3) 0.4236(3) 0.3713(3) 0.0512(9) Uani 1 1 d . . . C10 C 0.2576(3) -0.0366(3) 0.4963(3) 0.0499(9) Uani 1 1 d . . . C11 C 0.3280(3) 0.0012(3) 0.3767(3) 0.0512(9) Uani 1 1 d D . . C12 C 0.3667(3) 0.0018(3) 0.8944(3) 0.0568(9) Uani 1 1 d . . . C13 C 0.3259(4) 0.1159(3) 0.8381(3) 0.0594(10) Uani 1 1 d D . . C14 C 0.0158(4) 0.2939(3) 0.5708(4) 0.0726(11) Uani 1 1 d . . . H14 H 0.0145 0.3349 0.5022 0.087 Uiso 1 1 calc R . . C15 C 0.1882(4) 0.5261(3) 0.5725(3) 0.0720(11) Uani 1 1 d . . . H15 H 0.1187 0.5059 0.6179 0.086 Uiso 1 1 calc R . . C16 C 0.2200(3) 0.1352(3) 0.8126(3) 0.0545(9) Uani 1 1 d . . . C17 C 0.1190(3) -0.1205(3) 0.7137(3) 0.0678(11) Uani 1 1 d . . . C18 C -0.0798(4) 0.1928(4) 0.7446(4) 0.0874(14) Uani 1 1 d . . . H18 H -0.1433 0.1648 0.7946 0.105 Uiso 1 1 calc R . . C19 C 0.3739(3) 0.4938(3) 0.4391(3) 0.0532(9) Uani 1 1 d . . . C20 C 0.3007(4) 0.6507(3) 0.5113(4) 0.0808(13) Uani 1 1 d . . . H20 H 0.3089 0.7132 0.5143 0.097 Uiso 1 1 calc R . . C21 C 0.1761(4) 0.4835(3) 0.3134(3) 0.0752(12) Uani 1 1 d . . . H21 H 0.1759 0.5370 0.3388 0.090 Uiso 1 1 calc R . . C22 C 0.5426(4) -0.3923(3) 0.9805(4) 0.0756(12) Uani 1 1 d . . . H22 H 0.5754 -0.4631 1.0082 0.091 Uiso 1 1 calc R . . C23 C 0.4994(4) 0.6140(3) 0.3684(4) 0.0782(13) Uani 1 1 d . . . H23 H 0.5141 0.6746 0.3681 0.094 Uiso 1 1 calc R . . C24 C 0.0574(4) -0.1665(4) 0.8231(4) 0.0867(14) Uani 1 1 d . . . H24 H -0.0230 -0.1565 0.8479 0.104 Uiso 1 1 calc R . . C25 C 0.2228(3) 0.3042(3) 0.3170(3) 0.0541(9) Uani 1 1 d . . . C26 C 0.5413(3) -0.3609(3) 0.8747(3) 0.0643(10) Uani 1 1 d . . . H26 H 0.5715 -0.4125 0.8342 0.077 Uiso 1 1 calc R . . C27 C 0.1278(4) 0.4363(4) 0.1959(4) 0.0866(13) Uani 1 1 d . . . H27 H 0.0955 0.4553 0.1432 0.104 Uiso 1 1 calc R . . C28 C 0.3917(4) 0.5897(3) 0.4385(3) 0.0635(10) Uani 1 1 d . . . C29 C 0.3608(4) -0.0279(4) 1.0032(3) 0.0796(13) Uani 1 1 d . . . H29 H 0.3290 0.0250 1.0422 0.096 Uiso 1 1 calc R . . C30 C 0.4534(3) -0.1853(3) 0.8900(3) 0.0518(9) Uani 1 1 d . . . C31 C 0.2246(3) 0.1398(3) 0.2497(3) 0.0671(11) Uani 1 1 d . . . H31 H 0.2234 0.0843 0.2282 0.081 Uiso 1 1 calc R . . C32 C 0.1244(4) 0.0941(3) 0.8921(3) 0.0761(12) Uani 1 1 d . . . H32 H 0.1287 0.0532 0.9598 0.091 Uiso 1 1 calc R . . C33 C 0.0154(3) 0.1732(3) 0.7740(4) 0.0677(11) Uani 1 1 d . . . C34 C 0.1750(3) 0.3271(3) 0.2371(3) 0.0665(11) Uani 1 1 d . . . C35 C 0.1773(4) 0.2427(4) 0.2046(3) 0.0792(13) Uani 1 1 d . . . H35 H 0.1467 0.2561 0.1519 0.095 Uiso 1 1 calc R . . C36 C 0.0682(4) -0.0601(4) 0.6355(4) 0.0908(14) Uani 1 1 d . . . H36 H -0.0120 -0.0467 0.6550 0.109 Uiso 1 1 calc R . . C37 C 0.3017(7) 0.1999(5) 0.8981(5) 0.0966(17) Uani 1 1 d . . . C38 C 0.3520(5) -0.0779(4) 0.3128(4) 0.0763(13) Uani 1 1 d . . . C39 C 0.2346(4) -0.2399(3) 0.8535(3) 0.0664(11) Uani 1 1 d . . . H39 H 0.2732 -0.2814 0.9016 0.080 Uiso 1 1 calc R . . C40 C 0.4489(4) -0.2126(3) 0.9986(3) 0.0659(11) Uani 1 1 d . . . C41 C 0.5656(3) 0.4540(3) 0.3021(3) 0.0637(10) Uani 1 1 d . . . H41 H 0.6245 0.4111 0.2550 0.076 Uiso 1 1 calc R . . C42 C 0.4965(4) -0.3204(4) 1.0422(3) 0.0791(13) Uani 1 1 d . . . H42 H 0.4958 -0.3413 1.1132 0.095 Uiso 1 1 calc R . . C43 C 0.1364(3) -0.0208(4) 0.5303(3) 0.0777(12) Uani 1 1 d . . . H43 H 0.1011 0.0181 0.4792 0.093 Uiso 1 1 calc R . . C44 C 0.1141(4) -0.2246(4) 0.8918(3) 0.0794(13) Uani 1 1 d . . . H44 H 0.0732 -0.2545 0.9644 0.095 Uiso 1 1 calc R . . C45 C 0.3994(4) -0.1306(4) 1.0546(3) 0.0820(13) Uani 1 1 d . . . H45 H 0.3926 -0.1461 1.1271 0.098 Uiso 1 1 calc R . . C46 C 0.0253(4) 0.1116(4) 0.8744(4) 0.0850(13) Uani 1 1 d . . . H46 H -0.0357 0.0824 0.9292 0.102 Uiso 1 1 calc R . . C47 C 0.1297(4) 0.5129(4) 0.2331(4) 0.0914(14) Uani 1 1 d . . . H47 H 0.1003 0.5847 0.2051 0.110 Uiso 1 1 calc R . . C48 C -0.0796(4) 0.2520(3) 0.6446(4) 0.0843(13) Uani 1 1 d . . . H48 H -0.1424 0.2646 0.6251 0.101 Uiso 1 1 calc R . . C49 C 0.2009(4) 0.6197(3) 0.5775(4) 0.0824(13) Uani 1 1 d . . . H49 H 0.1408 0.6604 0.6261 0.099 Uiso 1 1 calc R . . Co1 Co 0.27651(4) 0.31695(3) 0.48912(4) 0.05139(16) Uani 1 1 d . . . Co2 Co 0.52431(4) 0.19639(3) 0.32220(3) 0.04592(15) Uani 1 1 d . . . H1A H 0.3990(13) 0.000(2) 0.370(2) 0.038(8) Uiso 1 1 d D . . H2A H 0.3844(18) 0.132(2) 0.7731(14) 0.041(9) Uiso 1 1 d D . . H1M H 0.408(4) -0.055(3) 0.232(4) 0.104(15) Uiso 1 1 d . . . H2M H 0.264(4) -0.093(4) 0.327(4) 0.132(17) Uiso 1 1 d . . . H3M H 0.403(5) -0.159(5) 0.344(5) 0.17(2) Uiso 1 1 d . . . H4M H 0.374(5) 0.200(4) 0.909(4) 0.15(2) Uiso 1 1 d . . . H5M H 0.234(4) 0.187(3) 0.972(4) 0.109(17) Uiso 1 1 d . . . H6M H 0.265(4) 0.283(4) 0.856(4) 0.14(2) Uiso 1 1 d . . . N1 N 0.4988(2) -0.2608(2) 0.8295(2) 0.0536(7) Uani 1 1 d . . . N2 N 0.2968(2) -0.1981(2) 0.7516(2) 0.0518(7) Uani 1 1 d . . . N3 N 0.2205(3) 0.3828(2) 0.3555(2) 0.0600(8) Uani 1 1 d . . . N4 N 0.2721(3) 0.4653(2) 0.5052(2) 0.0574(8) Uani 1 1 d . . . N5 N 0.1080(3) 0.2784(2) 0.5929(3) 0.0587(8) Uani 1 1 d . . . Na1 Na 0.40004(11) 0.07025(9) 0.57995(10) 0.0498(3) Uani 1 1 d . . . O1 O 0.42343(19) -0.05847(16) 0.73370(17) 0.0483(6) Uani 1 1 d . . . O2 O 0.42331(18) -0.10293(16) 0.54935(16) 0.0444(5) Uani 1 1 d . . . O3 O 0.33464(18) 0.18138(16) 0.42399(17) 0.0474(5) Uani 1 1 d . . . O4 O 0.44415(19) 0.33260(16) 0.38226(18) 0.0537(6) Uani 1 1 d . . . O5 O 0.30261(19) 0.23535(17) 0.63076(18) 0.0514(6) 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 0.046(2) 0.0433(19) 0.048(2) -0.0170(16) -0.0118(17) -0.0189(16) C2 0.052(2) 0.053(2) 0.040(2) -0.0101(17) -0.0134(17) -0.0214(17) C3 0.050(2) 0.052(2) 0.045(2) -0.0102(17) -0.0160(17) -0.0205(17) C4 0.052(2) 0.044(2) 0.053(2) -0.0234(18) -0.0084(19) -0.0112(17) C5 0.050(2) 0.057(2) 0.044(2) -0.0154(18) -0.0093(18) -0.0258(18) C6 0.093(3) 0.061(3) 0.085(3) 0.008(2) -0.039(3) -0.043(3) C7 0.057(2) 0.059(2) 0.045(2) -0.0074(17) -0.0186(18) -0.0256(18) C8 0.056(2) 0.042(2) 0.056(2) -0.0130(18) -0.010(2) -0.0124(18) C9 0.071(2) 0.038(2) 0.053(2) -0.0030(17) -0.031(2) -0.0183(18) C10 0.052(2) 0.058(2) 0.049(2) -0.0123(18) -0.0174(18) -0.0255(18) C11 0.054(2) 0.058(2) 0.050(2) -0.0150(18) -0.0192(19) -0.0224(19) C12 0.072(3) 0.057(2) 0.048(2) -0.0103(18) -0.023(2) -0.0249(19) C13 0.070(3) 0.063(3) 0.046(2) -0.018(2) -0.010(2) -0.027(2) C14 0.060(3) 0.063(3) 0.080(3) -0.008(2) -0.024(2) -0.011(2) C15 0.074(3) 0.060(3) 0.077(3) -0.026(2) -0.025(2) -0.007(2) C16 0.059(2) 0.052(2) 0.046(2) -0.0192(18) -0.0058(19) -0.0168(18) C17 0.057(2) 0.094(3) 0.059(3) -0.016(2) -0.014(2) -0.035(2) C18 0.054(3) 0.082(3) 0.111(4) -0.015(3) -0.015(3) -0.028(2) C19 0.070(3) 0.036(2) 0.060(2) -0.0044(17) -0.037(2) -0.0099(18) C20 0.113(4) 0.042(2) 0.104(4) -0.019(2) -0.056(3) -0.013(3) C21 0.084(3) 0.057(3) 0.079(3) -0.009(2) -0.037(3) -0.012(2) C22 0.100(3) 0.061(3) 0.072(3) 0.011(2) -0.045(3) -0.034(2) C23 0.104(4) 0.046(2) 0.105(4) -0.005(2) -0.059(3) -0.028(2) C24 0.062(3) 0.136(4) 0.062(3) -0.015(3) -0.005(2) -0.055(3) C25 0.054(2) 0.056(2) 0.053(2) -0.0055(18) -0.0213(19) -0.0189(18) C26 0.075(3) 0.057(3) 0.057(3) 0.000(2) -0.023(2) -0.027(2) C27 0.095(3) 0.077(3) 0.091(3) 0.005(3) -0.059(3) -0.017(3) C28 0.087(3) 0.035(2) 0.079(3) -0.011(2) -0.046(3) -0.011(2) C29 0.116(4) 0.084(3) 0.051(3) -0.023(2) -0.031(3) -0.031(3) C30 0.058(2) 0.059(2) 0.042(2) -0.0054(18) -0.0159(18) -0.0273(18) C31 0.080(3) 0.070(3) 0.068(3) -0.009(2) -0.036(2) -0.031(2) C32 0.079(3) 0.077(3) 0.056(3) -0.003(2) -0.011(2) -0.033(2) C33 0.058(3) 0.057(2) 0.078(3) -0.010(2) -0.015(2) -0.022(2) C34 0.071(3) 0.066(3) 0.068(3) -0.003(2) -0.036(2) -0.023(2) C35 0.094(3) 0.093(3) 0.072(3) -0.008(3) -0.052(3) -0.030(3) C36 0.053(3) 0.140(4) 0.076(3) -0.008(3) -0.017(2) -0.043(3) C37 0.134(5) 0.085(4) 0.089(4) -0.039(3) -0.035(4) -0.037(4) C38 0.099(4) 0.068(3) 0.071(3) -0.021(2) -0.030(3) -0.027(3) C39 0.074(3) 0.076(3) 0.050(2) -0.008(2) -0.018(2) -0.032(2) C40 0.085(3) 0.076(3) 0.046(2) -0.003(2) -0.029(2) -0.034(2) C41 0.072(3) 0.056(2) 0.066(3) -0.009(2) -0.024(2) -0.025(2) C42 0.111(4) 0.081(3) 0.063(3) 0.009(3) -0.051(3) -0.044(3) C43 0.061(3) 0.117(4) 0.063(3) -0.007(3) -0.026(2) -0.039(3) C44 0.078(3) 0.109(4) 0.045(2) -0.008(2) -0.003(2) -0.052(3) C45 0.129(4) 0.084(3) 0.047(2) -0.006(2) -0.042(3) -0.037(3) C46 0.069(3) 0.087(3) 0.074(3) -0.006(3) -0.001(3) -0.037(3) C47 0.103(4) 0.061(3) 0.102(4) -0.002(3) -0.052(3) -0.010(3) C48 0.064(3) 0.080(3) 0.103(4) -0.005(3) -0.034(3) -0.023(2) C49 0.103(4) 0.052(3) 0.096(4) -0.040(2) -0.040(3) 0.002(2) Co1 0.0569(3) 0.0418(3) 0.0537(3) -0.0135(2) -0.0171(2) -0.0125(2) Co2 0.0542(3) 0.0424(3) 0.0402(3) -0.0082(2) -0.0141(2) -0.0167(2) N1 0.0603(19) 0.0508(19) 0.0476(18) -0.0051(15) -0.0160(15) -0.0230(15) N2 0.0572(18) 0.0556(18) 0.0419(17) -0.0114(15) -0.0098(15) -0.0243(15) N3 0.064(2) 0.0479(19) 0.064(2) -0.0088(16) -0.0234(17) -0.0138(15) N4 0.069(2) 0.0411(17) 0.062(2) -0.0144(15) -0.0268(18) -0.0079(15) N5 0.0496(19) 0.0487(18) 0.071(2) -0.0157(17) -0.0184(17) -0.0082(14) Na1 0.0567(8) 0.0423(8) 0.0447(8) -0.0128(6) -0.0114(7) -0.0134(6) O1 0.0624(15) 0.0463(13) 0.0356(13) -0.0072(10) -0.0161(11) -0.0181(11) O2 0.0443(13) 0.0481(13) 0.0404(13) -0.0103(10) -0.0111(11) -0.0171(10) O3 0.0523(14) 0.0453(13) 0.0517(14) -0.0139(11) -0.0218(12) -0.0139(11) O4 0.0630(15) 0.0412(13) 0.0567(15) -0.0144(11) -0.0148(12) -0.0193(11) O5 0.0518(14) 0.0517(14) 0.0480(14) -0.0133(11) -0.0105(12) -0.0188(11) _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 O2 1.328(4) . ? C1 C10 1.389(4) . ? C1 C5 1.436(4) . ? C1 Na1 2.952(3) . ? C2 O1 1.307(4) . ? C2 C12 1.403(4) . ? C2 C30 1.430(5) . ? C3 O3 1.330(4) . ? C3 C7 1.383(4) . ? C3 C25 1.436(5) . ? C4 O5 1.320(4) . ? C4 C16 1.398(5) . ? C4 C8 1.432(5) . ? C4 Na1 2.743(3) . ? C5 N2 1.357(4) . ? C5 C17 1.412(5) . ? C6 C23 1.366(6) . ? C6 C41 1.401(5) . ? C6 H6 0.9300 . ? C7 C31 1.412(5) . ? C7 C11 1.513(5) . ? C8 N5 1.359(4) . ? C8 C33 1.423(5) . ? C9 O4 1.327(3) . ? C9 C41 1.367(5) . ? C9 C19 1.430(5) . ? C10 C43 1.406(5) . ? C10 C11 1.507(5) . ? C11 C38 1.515(5) . ? C11 H1A 0.900(10) . ? C12 C29 1.403(5) . ? C12 C13 1.507(5) . ? C13 C16 1.511(5) . ? C13 C37 1.533(5) . ? C13 H2A 0.907(10) . ? C14 N5 1.320(4) . ? C14 C48 1.392(5) . ? C14 H14 0.9300 . ? C15 N4 1.324(4) . ? C15 C49 1.400(5) . ? C15 H15 0.9300 . ? C16 C32 1.406(5) . ? C17 C36 1.399(5) . ? C17 C24 1.406(5) . ? C18 C48 1.348(6) . ? C18 C33 1.407(5) . ? C18 H18 0.9300 . ? C19 N4 1.355(4) . ? C19 C28 1.431(4) . ? C20 C49 1.348(6) . ? C20 C28 1.397(5) . ? C20 H20 0.9300 . ? C21 N3 1.326(4) . ? C21 C47 1.389(6) . ? C21 H21 0.9300 . ? C22 C42 1.341(5) . ? C22 C26 1.396(5) . ? C22 H22 0.9300 . ? C23 C28 1.402(6) . ? C23 H23 0.9300 . ? C24 C44 1.339(6) . ? C24 H24 0.9300 . ? C25 N3 1.365(4) . ? C25 C34 1.417(5) . ? C26 N1 1.325(4) . ? C26 H26 0.9300 . ? C27 C47 1.354(6) . ? C27 C34 1.418(5) . ? C27 H27 0.9300 . ? C29 C45 1.365(5) . ? C29 H29 0.9300 . ? C30 N1 1.372(4) . ? C30 C40 1.411(5) . ? C31 C35 1.369(5) . ? C31 H31 0.9300 . ? C32 C46 1.367(5) . ? C32 H32 0.9300 . ? C33 C46 1.397(6) . ? C34 C35 1.386(5) . ? C35 H35 0.9300 . ? C36 C43 1.367(5) . ? C36 H36 0.9300 . ? C37 H4M 1.04(5) . ? C37 H5M 1.02(5) . ? C37 H6M 1.13(5) . ? C38 H1M 1.05(4) . ? C38 H2M 1.18(5) . ? C38 H3M 1.12(6) . ? C39 N2 1.323(4) . ? C39 C44 1.393(5) . ? C39 H39 0.9300 . ? C40 C45 1.397(5) . ? C40 C42 1.413(5) . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 H43 0.9300 . ? C44 H44 0.9300 . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C47 H47 0.9300 . ? C48 H48 0.9300 . ? C49 H49 0.9300 . ? Co1 O5 2.018(2) . ? Co1 O4 2.082(2) . ? Co1 N3 2.107(3) . ? Co1 O3 2.114(2) . ? Co1 N4 2.125(3) . ? Co1 N5 2.185(3) . ? Co1 Na1 3.2548(13) . ? Co2 O2 2.051(2) 2_656 ? Co2 O4 2.057(2) . ? Co2 O1 2.084(2) 2_656 ? Co2 N1 2.109(3) 2_656 ? Co2 N2 2.119(3) 2_656 ? Co2 O3 2.307(2) . ? Co2 Na1 3.3235(13) . ? Co2 Na1 3.3764(13) 2_656 ? N1 Co2 2.109(3) 2_656 ? N2 Co2 2.119(3) 2_656 ? Na1 O2 2.307(2) 2_656 ? Na1 O1 2.318(2) . ? Na1 O5 2.353(2) . ? Na1 O2 2.472(2) . ? Na1 O3 2.496(2) . ? Na1 Na1 3.117(2) 2_656 ? Na1 Co2 3.3764(13) 2_656 ? O1 Co2 2.084(2) 2_656 ? O2 Co2 2.051(2) 2_656 ? O2 Na1 2.307(2) 2_656 ? 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 O2 C1 C10 123.4(3) . . ? O2 C1 C5 119.0(3) . . ? C10 C1 C5 117.7(3) . . ? O2 C1 Na1 56.17(13) . . ? C10 C1 Na1 103.2(2) . . ? C5 C1 Na1 110.25(19) . . ? O1 C2 C12 123.3(3) . . ? O1 C2 C30 119.0(3) . . ? C12 C2 C30 117.7(3) . . ? O3 C3 C7 123.4(3) . . ? O3 C3 C25 118.6(3) . . ? C7 C3 C25 117.9(3) . . ? O5 C4 C16 122.7(3) . . ? O5 C4 C8 119.3(3) . . ? C16 C4 C8 117.9(3) . . ? O5 C4 Na1 58.98(15) . . ? C16 C4 Na1 98.1(2) . . ? C8 C4 Na1 110.6(2) . . ? N2 C5 C17 121.6(3) . . ? N2 C5 C1 116.7(3) . . ? C17 C5 C1 121.7(3) . . ? C23 C6 C41 121.7(4) . . ? C23 C6 H6 119.1 . . ? C41 C6 H6 119.1 . . ? C3 C7 C31 119.5(3) . . ? C3 C7 C11 118.3(3) . . ? C31 C7 C11 122.1(3) . . ? N5 C8 C33 122.2(4) . . ? N5 C8 C4 116.2(3) . . ? C33 C8 C4 121.5(4) . . ? O4 C9 C41 125.1(3) . . ? O4 C9 C19 117.3(3) . . ? C41 C9 C19 117.7(3) . . ? C1 C10 C43 119.5(3) . . ? C1 C10 C11 121.2(3) . . ? C43 C10 C11 119.3(3) . . ? C10 C11 C7 113.4(3) . . ? C10 C11 C38 109.8(3) . . ? C7 C11 C38 113.4(3) . . ? C10 C11 H1A 108.7(19) . . ? C7 C11 H1A 106.2(18) . . ? C38 C11 H1A 104.8(18) . . ? C2 C12 C29 118.5(3) . . ? C2 C12 C13 118.7(3) . . ? C29 C12 C13 122.8(3) . . ? C12 C13 C16 113.2(3) . . ? C12 C13 C37 115.1(4) . . ? C16 C13 C37 108.6(4) . . ? C12 C13 H2A 108.3(19) . . ? C16 C13 H2A 107.1(19) . . ? C37 C13 H2A 103.9(18) . . ? N5 C14 C48 123.5(4) . . ? N5 C14 H14 118.3 . . ? C48 C14 H14 118.3 . . ? N4 C15 C49 122.1(4) . . ? N4 C15 H15 119.0 . . ? C49 C15 H15 119.0 . . ? C4 C16 C32 119.3(4) . . ? C4 C16 C13 120.2(3) . . ? C32 C16 C13 120.5(4) . . ? C36 C17 C24 124.5(4) . . ? C36 C17 C5 118.3(4) . . ? C24 C17 C5 117.3(4) . . ? C48 C18 C33 120.5(4) . . ? C48 C18 H18 119.8 . . ? C33 C18 H18 119.8 . . ? N4 C19 C9 117.7(3) . . ? N4 C19 C28 121.4(3) . . ? C9 C19 C28 120.9(4) . . ? C49 C20 C28 120.5(4) . . ? C49 C20 H20 119.8 . . ? C28 C20 H20 119.8 . . ? N3 C21 C47 123.1(4) . . ? N3 C21 H21 118.5 . . ? C47 C21 H21 118.5 . . ? C42 C22 C26 119.9(4) . . ? C42 C22 H22 120.0 . . ? C26 C22 H22 120.0 . . ? C6 C23 C28 119.8(4) . . ? C6 C23 H23 120.1 . . ? C28 C23 H23 120.1 . . ? C44 C24 C17 120.2(4) . . ? C44 C24 H24 119.9 . . ? C17 C24 H24 119.9 . . ? N3 C25 C34 121.9(3) . . ? N3 C25 C3 116.8(3) . . ? C34 C25 C3 121.3(3) . . ? N1 C26 C22 122.9(4) . . ? N1 C26 H26 118.5 . . ? C22 C26 H26 118.5 . . ? C47 C27 C34 120.2(4) . . ? C47 C27 H27 119.9 . . ? C34 C27 H27 119.9 . . ? C20 C28 C23 124.6(4) . . ? C20 C28 C19 116.9(4) . . ? C23 C28 C19 118.4(4) . . ? C45 C29 C12 123.5(4) . . ? C45 C29 H29 118.3 . . ? C12 C29 H29 118.3 . . ? N1 C30 C40 121.5(3) . . ? N1 C30 C2 115.8(3) . . ? C40 C30 C2 122.6(3) . . ? C35 C31 C7 122.3(4) . . ? C35 C31 H31 118.8 . . ? C7 C31 H31 118.8 . . ? C46 C32 C16 122.9(4) . . ? C46 C32 H32 118.6 . . ? C16 C32 H32 118.6 . . ? C46 C33 C18 125.2(4) . . ? C46 C33 C8 118.2(4) . . ? C18 C33 C8 116.5(4) . . ? C35 C34 C25 118.5(4) . . ? C35 C34 C27 124.7(4) . . ? C25 C34 C27 116.8(4) . . ? C31 C35 C34 120.2(4) . . ? C31 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C43 C36 C17 119.9(4) . . ? C43 C36 H36 120.0 . . ? C17 C36 H36 120.0 . . ? C13 C37 H4M 114(3) . . ? C13 C37 H5M 107(2) . . ? H4M C37 H5M 111(4) . . ? C13 C37 H6M 112(3) . . ? H4M C37 H6M 109(4) . . ? H5M C37 H6M 103(4) . . ? C11 C38 H1M 109(2) . . ? C11 C38 H2M 111(2) . . ? H1M C38 H2M 118(3) . . ? C11 C38 H3M 112(3) . . ? H1M C38 H3M 104(4) . . ? H2M C38 H3M 104(3) . . ? N2 C39 C44 122.9(4) . . ? N2 C39 H39 118.6 . . ? C44 C39 H39 118.6 . . ? C45 C40 C30 117.6(4) . . ? C45 C40 C42 124.8(4) . . ? C30 C40 C42 117.7(4) . . ? C9 C41 C6 121.4(4) . . ? C9 C41 H41 119.3 . . ? C6 C41 H41 119.3 . . ? C22 C42 C40 119.7(4) . . ? C22 C42 H42 120.2 . . ? C40 C42 H42 120.2 . . ? C36 C43 C10 122.7(4) . . ? C36 C43 H43 118.6 . . ? C10 C43 H43 118.6 . . ? C24 C44 C39 119.4(4) . . ? C24 C44 H44 120.3 . . ? C39 C44 H44 120.3 . . ? C29 C45 C40 120.2(4) . . ? C29 C45 H45 119.9 . . ? C40 C45 H45 119.9 . . ? C32 C46 C33 120.1(4) . . ? C32 C46 H46 119.9 . . ? C33 C46 H46 119.9 . . ? C27 C47 C21 119.4(4) . . ? C27 C47 H47 120.3 . . ? C21 C47 H47 120.3 . . ? C18 C48 C14 119.2(4) . . ? C18 C48 H48 120.4 . . ? C14 C48 H48 120.4 . . ? C20 C49 C15 119.7(4) . . ? C20 C49 H49 120.1 . . ? C15 C49 H49 120.1 . . ? O5 Co1 O4 101.35(9) . . ? O5 Co1 N3 167.04(10) . . ? O4 Co1 N3 89.67(10) . . ? O5 Co1 O3 95.50(8) . . ? O4 Co1 O3 81.34(8) . . ? N3 Co1 O3 79.28(10) . . ? O5 Co1 N4 93.33(10) . . ? O4 Co1 N4 78.72(10) . . ? N3 Co1 N4 95.52(11) . . ? O3 Co1 N4 159.43(11) . . ? O5 Co1 N5 79.11(11) . . ? O4 Co1 N5 171.28(9) . . ? N3 Co1 N5 88.96(12) . . ? O3 Co1 N5 89.94(9) . . ? N4 Co1 N5 109.98(11) . . ? O5 Co1 Na1 45.98(6) . . ? O4 Co1 Na1 86.69(6) . . ? N3 Co1 Na1 129.21(8) . . ? O3 Co1 Na1 50.08(6) . . ? N4 Co1 Na1 132.91(8) . . ? N5 Co1 Na1 87.50(8) . . ? O2 Co2 O4 95.95(8) 2_656 . ? O2 Co2 O1 87.84(8) 2_656 2_656 ? O4 Co2 O1 170.16(9) . 2_656 ? O2 Co2 N1 165.45(10) 2_656 2_656 ? O4 Co2 N1 98.10(10) . 2_656 ? O1 Co2 N1 78.90(10) 2_656 2_656 ? O2 Co2 N2 80.36(10) 2_656 2_656 ? O4 Co2 N2 102.80(9) . 2_656 ? O1 Co2 N2 86.77(9) 2_656 2_656 ? N1 Co2 N2 92.83(11) 2_656 2_656 ? O2 Co2 O3 91.86(8) 2_656 . ? O4 Co2 O3 77.37(8) . . ? O1 Co2 O3 93.47(8) 2_656 . ? N1 Co2 O3 94.87(9) 2_656 . ? N2 Co2 O3 172.21(10) 2_656 . ? O2 Co2 Na1 43.25(6) 2_656 . ? O4 Co2 Na1 85.25(6) . . ? O1 Co2 Na1 91.39(6) 2_656 . ? N1 Co2 Na1 141.92(8) 2_656 . ? N2 Co2 Na1 123.59(8) 2_656 . ? O3 Co2 Na1 48.62(6) . . ? O2 Co2 Na1 46.72(6) 2_656 2_656 ? O4 Co2 Na1 138.23(7) . 2_656 ? O1 Co2 Na1 42.52(6) 2_656 2_656 ? N1 Co2 Na1 121.08(8) 2_656 2_656 ? N2 Co2 Na1 90.03(8) 2_656 2_656 ? O3 Co2 Na1 84.93(6) . 2_656 ? Na1 Co2 Na1 55.43(3) . 2_656 ? C26 N1 C30 118.2(3) . . ? C26 N1 Co2 129.8(3) . 2_656 ? C30 N1 Co2 111.7(2) . 2_656 ? C39 N2 C5 118.6(3) . . ? C39 N2 Co2 130.3(3) . 2_656 ? C5 N2 Co2 110.9(2) . 2_656 ? C21 N3 C25 118.6(3) . . ? C21 N3 Co1 130.2(3) . . ? C25 N3 Co1 110.8(2) . . ? C15 N4 C19 119.4(3) . . ? C15 N4 Co1 128.8(3) . . ? C19 N4 Co1 111.7(2) . . ? C14 N5 C8 118.1(3) . . ? C14 N5 Co1 131.5(3) . . ? C8 N5 Co1 109.9(2) . . ? O2 Na1 O1 111.36(9) 2_656 . ? O2 Na1 O5 101.07(8) 2_656 . ? O1 Na1 O5 107.87(8) . . ? O2 Na1 O2 98.68(7) 2_656 . ? O1 Na1 O2 73.49(8) . . ? O5 Na1 O2 157.92(9) . . ? O2 Na1 O3 81.42(8) 2_656 . ? O1 Na1 O3 163.74(9) . . ? O5 Na1 O3 78.18(8) . . ? O2 Na1 O3 95.20(8) . . ? O2 Na1 C4 129.52(10) 2_656 . ? O1 Na1 C4 90.67(10) . . ? O5 Na1 C4 28.74(8) . . ? O2 Na1 C4 131.54(10) . . ? O3 Na1 C4 88.31(10) . . ? O2 Na1 C1 120.45(9) 2_656 . ? O1 Na1 C1 80.81(9) . . ? O5 Na1 C1 131.47(10) . . ? O2 Na1 C1 26.51(7) . . ? O3 Na1 C1 84.00(9) . . ? C4 Na1 C1 107.21(10) . . ? O2 Na1 Na1 51.64(6) 2_656 2_656 ? O1 Na1 Na1 92.53(7) . 2_656 ? O5 Na1 Na1 151.31(9) . 2_656 ? O2 Na1 Na1 47.03(6) . 2_656 ? O3 Na1 Na1 87.79(7) . 2_656 ? C4 Na1 Na1 175.65(10) . 2_656 ? C1 Na1 Na1 70.45(7) . 2_656 ? O2 Na1 Co1 87.70(6) 2_656 . ? O1 Na1 Co1 145.30(7) . . ? O5 Na1 Co1 38.08(6) . . ? O2 Na1 Co1 134.02(7) . . ? O3 Na1 Co1 40.51(5) . . ? C4 Na1 Co1 55.84(8) . . ? C1 Na1 Co1 115.16(8) . . ? Na1 Na1 Co1 121.43(6) 2_656 . ? O2 Na1 Co2 37.52(5) 2_656 . ? O1 Na1 Co2 148.02(7) . . ? O5 Na1 Co2 89.99(6) . . ? O2 Na1 Co2 99.82(6) . . ? O3 Na1 Co2 43.91(5) . . ? C4 Na1 Co2 114.91(8) . . ? C1 Na1 Co2 107.38(7) . . ? Na1 Na1 Co2 63.14(4) 2_656 . ? Co1 Na1 Co2 59.84(2) . . ? O2 Na1 Co2 102.00(6) 2_656 2_656 ? O1 Na1 Co2 37.42(5) . 2_656 ? O5 Na1 Co2 144.09(7) . 2_656 ? O2 Na1 Co2 37.15(5) . 2_656 ? O3 Na1 Co2 132.35(6) . 2_656 ? C4 Na1 Co2 120.39(9) . 2_656 ? C1 Na1 Co2 52.92(7) . 2_656 ? Na1 Na1 Co2 61.42(4) 2_656 2_656 ? Co1 Na1 Co2 167.39(4) . 2_656 ? Co2 Na1 Co2 124.57(3) . 2_656 ? C2 O1 Co2 113.32(19) . 2_656 ? C2 O1 Na1 146.6(2) . . ? Co2 O1 Na1 100.05(8) 2_656 . ? C1 O2 Co2 112.94(19) . 2_656 ? C1 O2 Na1 147.7(2) . 2_656 ? Co2 O2 Na1 99.23(9) 2_656 2_656 ? C1 O2 Na1 97.32(16) . . ? Co2 O2 Na1 96.13(8) 2_656 . ? Na1 O2 Na1 81.32(7) 2_656 . ? C3 O3 Co1 110.17(19) . . ? C3 O3 Co2 111.21(19) . . ? Co1 O3 Co2 95.76(8) . . ? C3 O3 Na1 150.5(2) . . ? Co1 O3 Na1 89.42(8) . . ? Co2 O3 Na1 87.47(8) . . ? C9 O4 Co2 140.6(2) . . ? C9 O4 Co1 114.4(2) . . ? Co2 O4 Co1 104.93(9) . . ? C4 O5 Co1 115.3(2) . . ? C4 O5 Na1 92.28(17) . . ? Co1 O5 Na1 95.94(9) . . ? 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 O2 C1 C5 N2 -5.1(4) . . . . ? C10 C1 C5 N2 175.3(3) . . . . ? Na1 C1 C5 N2 -66.8(3) . . . . ? O2 C1 C5 C17 174.0(3) . . . . ? C10 C1 C5 C17 -5.6(5) . . . . ? Na1 C1 C5 C17 112.3(3) . . . . ? O3 C3 C7 C31 -173.4(3) . . . . ? C25 C3 C7 C31 4.8(5) . . . . ? O3 C3 C7 C11 5.2(5) . . . . ? C25 C3 C7 C11 -176.6(3) . . . . ? O5 C4 C8 N5 -3.1(4) . . . . ? C16 C4 C8 N5 180.0(3) . . . . ? Na1 C4 C8 N5 -68.2(3) . . . . ? O5 C4 C8 C33 176.2(3) . . . . ? C16 C4 C8 C33 -0.7(5) . . . . ? Na1 C4 C8 C33 111.1(3) . . . . ? O2 C1 C10 C43 -174.5(3) . . . . ? C5 C1 C10 C43 5.1(5) . . . . ? Na1 C1 C10 C43 -116.5(3) . . . . ? O2 C1 C10 C11 9.0(5) . . . . ? C5 C1 C10 C11 -171.4(3) . . . . ? Na1 C1 C10 C11 66.9(3) . . . . ? C1 C10 C11 C7 -134.6(3) . . . . ? C43 C10 C11 C7 48.8(4) . . . . ? C1 C10 C11 C38 97.3(4) . . . . ? C43 C10 C11 C38 -79.2(4) . . . . ? C3 C7 C11 C10 71.4(4) . . . . ? C31 C7 C11 C10 -110.0(4) . . . . ? C3 C7 C11 C38 -162.5(3) . . . . ? C31 C7 C11 C38 16.1(5) . . . . ? O1 C2 C12 C29 -179.8(3) . . . . ? C30 C2 C12 C29 -0.2(5) . . . . ? O1 C2 C12 C13 -0.4(5) . . . . ? C30 C2 C12 C13 179.1(3) . . . . ? C2 C12 C13 C16 67.3(4) . . . . ? C29 C12 C13 C16 -113.4(4) . . . . ? C2 C12 C13 C37 -167.0(4) . . . . ? C29 C12 C13 C37 12.3(6) . . . . ? O5 C4 C16 C32 -177.1(3) . . . . ? C8 C4 C16 C32 -0.2(5) . . . . ? Na1 C4 C16 C32 -118.8(3) . . . . ? O5 C4 C16 C13 5.5(5) . . . . ? C8 C4 C16 C13 -177.6(3) . . . . ? Na1 C4 C16 C13 63.8(3) . . . . ? C12 C13 C16 C4 -137.2(3) . . . . ? C37 C13 C16 C4 93.7(4) . . . . ? C12 C13 C16 C32 45.4(4) . . . . ? C37 C13 C16 C32 -83.7(5) . . . . ? N2 C5 C17 C36 -178.2(3) . . . . ? C1 C5 C17 C36 2.7(5) . . . . ? N2 C5 C17 C24 1.1(5) . . . . ? C1 C5 C17 C24 -177.9(3) . . . . ? O4 C9 C19 N4 -3.5(5) . . . . ? C41 C9 C19 N4 178.0(3) . . . . ? O4 C9 C19 C28 175.3(3) . . . . ? C41 C9 C19 C28 -3.3(5) . . . . ? C41 C6 C23 C28 -2.8(6) . . . . ? C36 C17 C24 C44 178.9(4) . . . . ? C5 C17 C24 C44 -0.4(6) . . . . ? O3 C3 C25 N3 -6.4(5) . . . . ? C7 C3 C25 N3 175.4(3) . . . . ? O3 C3 C25 C34 172.0(3) . . . . ? C7 C3 C25 C34 -6.2(5) . . . . ? C42 C22 C26 N1 1.9(6) . . . . ? C49 C20 C28 C23 -178.5(4) . . . . ? C49 C20 C28 C19 -0.8(6) . . . . ? C6 C23 C28 C20 179.8(4) . . . . ? C6 C23 C28 C19 2.0(6) . . . . ? N4 C19 C28 C20 1.8(5) . . . . ? C9 C19 C28 C20 -176.9(3) . . . . ? N4 C19 C28 C23 179.7(3) . . . . ? C9 C19 C28 C23 1.0(5) . . . . ? C2 C12 C29 C45 0.5(6) . . . . ? C13 C12 C29 C45 -178.8(4) . . . . ? O1 C2 C30 N1 -0.4(5) . . . . ? C12 C2 C30 N1 -180.0(3) . . . . ? O1 C2 C30 C40 178.3(3) . . . . ? C12 C2 C30 C40 -1.3(5) . . . . ? C3 C7 C31 C35 -0.9(6) . . . . ? C11 C7 C31 C35 -179.5(4) . . . . ? C4 C16 C32 C46 0.8(6) . . . . ? C13 C16 C32 C46 178.2(4) . . . . ? C48 C18 C33 C46 -178.8(4) . . . . ? C48 C18 C33 C8 -1.1(6) . . . . ? N5 C8 C33 C46 -179.7(3) . . . . ? C4 C8 C33 C46 1.1(5) . . . . ? N5 C8 C33 C18 2.5(5) . . . . ? C4 C8 C33 C18 -176.8(3) . . . . ? N3 C25 C34 C35 -178.0(3) . . . . ? C3 C25 C34 C35 3.7(6) . . . . ? N3 C25 C34 C27 2.1(5) . . . . ? C3 C25 C34 C27 -176.2(3) . . . . ? C47 C27 C34 C35 180.0(4) . . . . ? C47 C27 C34 C25 -0.1(6) . . . . ? C7 C31 C35 C34 -1.7(6) . . . . ? C25 C34 C35 C31 0.3(6) . . . . ? C27 C34 C35 C31 -179.8(4) . . . . ? C24 C17 C36 C43 -178.5(4) . . . . ? C5 C17 C36 C43 0.8(6) . . . . ? N1 C30 C40 C45 -179.0(3) . . . . ? C2 C30 C40 C45 2.5(6) . . . . ? N1 C30 C40 C42 2.0(5) . . . . ? C2 C30 C40 C42 -176.6(3) . . . . ? O4 C9 C41 C6 -175.8(3) . . . . ? C19 C9 C41 C6 2.6(5) . . . . ? C23 C6 C41 C9 0.4(6) . . . . ? C26 C22 C42 C40 -1.3(6) . . . . ? C45 C40 C42 C22 -179.6(4) . . . . ? C30 C40 C42 C22 -0.6(6) . . . . ? C17 C36 C43 C10 -1.2(7) . . . . ? C1 C10 C43 C36 -1.8(6) . . . . ? C11 C10 C43 C36 174.8(4) . . . . ? C17 C24 C44 C39 -0.6(7) . . . . ? N2 C39 C44 C24 1.0(6) . . . . ? C12 C29 C45 C40 0.7(7) . . . . ? C30 C40 C45 C29 -2.1(6) . . . . ? C42 C40 C45 C29 176.9(4) . . . . ? C16 C32 C46 C33 -0.5(7) . . . . ? C18 C33 C46 C32 177.1(4) . . . . ? C8 C33 C46 C32 -0.5(6) . . . . ? C34 C27 C47 C21 -1.3(7) . . . . ? N3 C21 C47 C27 0.8(7) . . . . ? C33 C18 C48 C14 -0.3(7) . . . . ? N5 C14 C48 C18 0.4(7) . . . . ? C28 C20 C49 C15 -0.4(7) . . . . ? N4 C15 C49 C20 0.7(7) . . . . ? C22 C26 N1 C30 -0.5(5) . . . . ? C22 C26 N1 Co2 -174.9(3) . . . 2_656 ? C40 C30 N1 C26 -1.5(5) . . . . ? C2 C30 N1 C26 177.2(3) . . . . ? C40 C30 N1 Co2 173.9(3) . . . 2_656 ? C2 C30 N1 Co2 -7.5(4) . . . 2_656 ? C44 C39 N2 C5 -0.3(5) . . . . ? C44 C39 N2 Co2 173.3(3) . . . 2_656 ? C17 C5 N2 C39 -0.8(5) . . . . ? C1 C5 N2 C39 178.3(3) . . . . ? C17 C5 N2 Co2 -175.6(3) . . . 2_656 ? C1 C5 N2 Co2 3.5(3) . . . 2_656 ? C47 C21 N3 C25 1.2(6) . . . . ? C47 C21 N3 Co1 -171.7(3) . . . . ? C34 C25 N3 C21 -2.6(5) . . . . ? C3 C25 N3 C21 175.8(3) . . . . ? C34 C25 N3 Co1 171.6(3) . . . . ? C3 C25 N3 Co1 -10.0(4) . . . . ? O5 Co1 N3 C21 121.2(5) . . . . ? O4 Co1 N3 C21 -90.3(3) . . . . ? O3 Co1 N3 C21 -171.6(3) . . . . ? N4 Co1 N3 C21 -11.7(3) . . . . ? N5 Co1 N3 C21 98.3(3) . . . . ? Na1 Co1 N3 C21 -175.8(3) . . . . ? O5 Co1 N3 C25 -52.1(6) . . . . ? O4 Co1 N3 C25 96.4(2) . . . . ? O3 Co1 N3 C25 15.1(2) . . . . ? N4 Co1 N3 C25 175.0(2) . . . . ? N5 Co1 N3 C25 -75.0(2) . . . . ? Na1 Co1 N3 C25 10.9(3) . . . . ? C49 C15 N4 C19 0.3(6) . . . . ? C49 C15 N4 Co1 176.5(3) . . . . ? C9 C19 N4 C15 177.2(3) . . . . ? C28 C19 N4 C15 -1.6(5) . . . . ? C9 C19 N4 Co1 0.4(4) . . . . ? C28 C19 N4 Co1 -178.4(3) . . . . ? O5 Co1 N4 C15 -73.9(3) . . . . ? O4 Co1 N4 C15 -174.8(3) . . . . ? N3 Co1 N4 C15 96.6(3) . . . . ? O3 Co1 N4 C15 170.7(3) . . . . ? N5 Co1 N4 C15 5.7(4) . . . . ? Na1 Co1 N4 C15 -100.3(3) . . . . ? O5 Co1 N4 C19 102.5(2) . . . . ? O4 Co1 N4 C19 1.6(2) . . . . ? N3 Co1 N4 C19 -87.0(2) . . . . ? O3 Co1 N4 C19 -12.9(4) . . . . ? N5 Co1 N4 C19 -177.9(2) . . . . ? Na1 Co1 N4 C19 76.2(3) . . . . ? C48 C14 N5 C8 0.9(6) . . . . ? C48 C14 N5 Co1 171.7(3) . . . . ? C33 C8 N5 C14 -2.4(5) . . . . ? C4 C8 N5 C14 176.9(3) . . . . ? C33 C8 N5 Co1 -175.1(3) . . . . ? C4 C8 N5 Co1 4.2(3) . . . . ? O5 Co1 N5 C14 -174.6(3) . . . . ? O4 Co1 N5 C14 -80.8(8) . . . . ? N3 Co1 N5 C14 0.3(3) . . . . ? O3 Co1 N5 C14 -79.0(3) . . . . ? N4 Co1 N5 C14 95.8(3) . . . . ? Na1 Co1 N5 C14 -129.1(3) . . . . ? O5 Co1 N5 C8 -3.3(2) . . . . ? O4 Co1 N5 C8 90.6(7) . . . . ? N3 Co1 N5 C8 171.6(2) . . . . ? O3 Co1 N5 C8 92.4(2) . . . . ? N4 Co1 N5 C8 -92.9(2) . . . . ? Na1 Co1 N5 C8 42.3(2) . . . . ? O5 C4 Na1 O2 9.3(2) . . . 2_656 ? C16 C4 Na1 O2 -114.1(2) . . . 2_656 ? C8 C4 Na1 O2 121.9(2) . . . 2_656 ? O5 C4 Na1 O1 128.1(2) . . . . ? C16 C4 Na1 O1 4.7(2) . . . . ? C8 C4 Na1 O1 -119.3(2) . . . . ? C16 C4 Na1 O5 -123.4(3) . . . . ? C8 C4 Na1 O5 112.6(3) . . . . ? O5 C4 Na1 O2 -163.58(17) . . . . ? C16 C4 Na1 O2 73.1(3) . . . . ? C8 C4 Na1 O2 -51.0(3) . . . . ? O5 C4 Na1 O3 -68.13(19) . . . . ? C16 C4 Na1 O3 168.5(2) . . . . ? C8 C4 Na1 O3 44.5(2) . . . . ? O5 C4 Na1 C1 -151.32(19) . . . . ? C16 C4 Na1 C1 85.3(2) . . . . ? C8 C4 Na1 C1 -38.7(3) . . . . ? O5 C4 Na1 Na1 -94.5(13) . . . 2_656 ? C16 C4 Na1 Na1 142.1(13) . . . 2_656 ? C8 C4 Na1 Na1 18.1(15) . . . 2_656 ? O5 C4 Na1 Co1 -42.19(16) . . . . ? C16 C4 Na1 Co1 -165.6(2) . . . . ? C8 C4 Na1 Co1 70.4(2) . . . . ? O5 C4 Na1 Co2 -32.1(2) . . . . ? C16 C4 Na1 Co2 -155.44(19) . . . . ? C8 C4 Na1 Co2 80.5(3) . . . . ? O5 C4 Na1 Co2 152.06(17) . . . 2_656 ? C16 C4 Na1 Co2 28.7(2) . . . 2_656 ? C8 C4 Na1 Co2 -95.3(2) . . . 2_656 ? O2 C1 Na1 O2 38.1(2) . . . 2_656 ? C10 C1 Na1 O2 -83.4(2) . . . 2_656 ? C5 C1 Na1 O2 150.1(2) . . . 2_656 ? O2 C1 Na1 O1 -71.31(18) . . . . ? C10 C1 Na1 O1 167.2(2) . . . . ? C5 C1 Na1 O1 40.7(2) . . . . ? O2 C1 Na1 O5 -177.08(16) . . . . ? C10 C1 Na1 O5 61.4(2) . . . . ? C5 C1 Na1 O5 -65.1(3) . . . . ? C10 C1 Na1 O2 -121.5(3) . . . . ? C5 C1 Na1 O2 112.0(3) . . . . ? O2 C1 Na1 O3 114.50(18) . . . . ? C10 C1 Na1 O3 -7.0(2) . . . . ? C5 C1 Na1 O3 -133.5(2) . . . . ? O2 C1 Na1 C4 -159.14(18) . . . . ? C10 C1 Na1 C4 79.3(2) . . . . ? C5 C1 Na1 C4 -47.2(3) . . . . ? O2 C1 Na1 Na1 24.72(16) . . . 2_656 ? C10 C1 Na1 Na1 -96.8(2) . . . 2_656 ? C5 C1 Na1 Na1 136.7(2) . . . 2_656 ? O2 C1 Na1 Co1 141.12(16) . . . . ? C10 C1 Na1 Co1 19.6(2) . . . . ? C5 C1 Na1 Co1 -106.9(2) . . . . ? O2 C1 Na1 Co2 76.88(18) . . . . ? C10 C1 Na1 Co2 -44.6(2) . . . . ? C5 C1 Na1 Co2 -171.1(2) . . . . ? O2 C1 Na1 Co2 -43.69(15) . . . 2_656 ? C10 C1 Na1 Co2 -165.2(2) . . . 2_656 ? C5 C1 Na1 Co2 68.3(2) . . . 2_656 ? O5 Co1 Na1 O2 -111.28(11) . . . 2_656 ? O4 Co1 Na1 O2 -2.01(8) . . . 2_656 ? N3 Co1 Na1 O2 84.86(12) . . . 2_656 ? O3 Co1 Na1 O2 79.47(9) . . . 2_656 ? N4 Co1 Na1 O2 -73.27(13) . . . 2_656 ? N5 Co1 Na1 O2 171.48(10) . . . 2_656 ? O5 Co1 Na1 O1 14.34(14) . . . . ? O4 Co1 Na1 O1 123.61(14) . . . . ? N3 Co1 Na1 O1 -149.52(16) . . . . ? O3 Co1 Na1 O1 -154.92(15) . . . . ? N4 Co1 Na1 O1 52.34(18) . . . . ? N5 Co1 Na1 O1 -62.90(15) . . . . ? O4 Co1 Na1 O5 109.27(11) . . . . ? N3 Co1 Na1 O5 -163.86(14) . . . . ? O3 Co1 Na1 O5 -169.26(12) . . . . ? N4 Co1 Na1 O5 38.01(15) . . . . ? N5 Co1 Na1 O5 -77.24(12) . . . . ? O5 Co1 Na1 O2 148.87(13) . . . . ? O4 Co1 Na1 O2 -101.86(11) . . . . ? N3 Co1 Na1 O2 -14.99(14) . . . . ? O3 Co1 Na1 O2 -20.39(11) . . . . ? N4 Co1 Na1 O2 -173.12(14) . . . . ? N5 Co1 Na1 O2 71.63(12) . . . . ? O5 Co1 Na1 O3 169.26(12) . . . . ? O4 Co1 Na1 O3 -81.47(10) . . . . ? N3 Co1 Na1 O3 5.39(13) . . . . ? N4 Co1 Na1 O3 -152.74(14) . . . . ? N5 Co1 Na1 O3 92.01(11) . . . . ? O5 Co1 Na1 C4 31.57(12) . . . . ? O4 Co1 Na1 C4 140.84(11) . . . . ? N3 Co1 Na1 C4 -132.30(14) . . . . ? O3 Co1 Na1 C4 -137.69(12) . . . . ? N4 Co1 Na1 C4 69.57(15) . . . . ? N5 Co1 Na1 C4 -45.68(12) . . . . ? O5 Co1 Na1 C1 125.94(12) . . . . ? O4 Co1 Na1 C1 -124.79(10) . . . . ? N3 Co1 Na1 C1 -37.92(13) . . . . ? O3 Co1 Na1 C1 -43.32(10) . . . . ? N4 Co1 Na1 C1 163.95(14) . . . . ? N5 Co1 Na1 C1 48.70(11) . . . . ? O5 Co1 Na1 Na1 -152.47(12) . . . 2_656 ? O4 Co1 Na1 Na1 -43.20(9) . . . 2_656 ? N3 Co1 Na1 Na1 43.67(13) . . . 2_656 ? O3 Co1 Na1 Na1 38.27(9) . . . 2_656 ? N4 Co1 Na1 Na1 -114.47(13) . . . 2_656 ? N5 Co1 Na1 Na1 130.29(11) . . . 2_656 ? O5 Co1 Na1 Co2 -137.81(9) . . . . ? O4 Co1 Na1 Co2 -28.54(6) . . . . ? N3 Co1 Na1 Co2 58.33(11) . . . . ? O3 Co1 Na1 Co2 52.93(8) . . . . ? N4 Co1 Na1 Co2 -99.81(12) . . . . ? N5 Co1 Na1 Co2 144.94(8) . . . . ? O5 Co1 Na1 Co2 108.1(2) . . . 2_656 ? O4 Co1 Na1 Co2 -142.65(19) . . . 2_656 ? N3 Co1 Na1 Co2 -55.8(2) . . . 2_656 ? O3 Co1 Na1 Co2 -61.18(19) . . . 2_656 ? N4 Co1 Na1 Co2 146.1(2) . . . 2_656 ? N5 Co1 Na1 Co2 30.8(2) . . . 2_656 ? O4 Co2 Na1 O2 -103.89(10) . . . 2_656 ? O1 Co2 Na1 O2 85.37(10) 2_656 . . 2_656 ? N1 Co2 Na1 O2 159.03(15) 2_656 . . 2_656 ? N2 Co2 Na1 O2 -1.67(12) 2_656 . . 2_656 ? O3 Co2 Na1 O2 178.77(11) . . . 2_656 ? Na1 Co2 Na1 O2 61.14(9) 2_656 . . 2_656 ? O2 Co2 Na1 O1 -16.99(14) 2_656 . . . ? O4 Co2 Na1 O1 -120.88(14) . . . . ? O1 Co2 Na1 O1 68.38(15) 2_656 . . . ? N1 Co2 Na1 O1 142.04(17) 2_656 . . . ? N2 Co2 Na1 O1 -18.66(16) 2_656 . . . ? O3 Co2 Na1 O1 161.78(14) . . . . ? Na1 Co2 Na1 O1 44.15(11) 2_656 . . . ? O2 Co2 Na1 O5 108.40(10) 2_656 . . . ? O4 Co2 Na1 O5 4.50(9) . . . . ? O1 Co2 Na1 O5 -166.23(8) 2_656 . . . ? N1 Co2 Na1 O5 -92.58(14) 2_656 . . . ? N2 Co2 Na1 O5 106.72(10) 2_656 . . . ? O3 Co2 Na1 O5 -72.83(9) . . . . ? Na1 Co2 Na1 O5 169.54(9) 2_656 . . . ? O2 Co2 Na1 O2 -91.49(10) 2_656 . . . ? O4 Co2 Na1 O2 164.62(9) . . . . ? O1 Co2 Na1 O2 -6.11(8) 2_656 . . . ? N1 Co2 Na1 O2 67.54(15) 2_656 . . . ? N2 Co2 Na1 O2 -93.16(10) 2_656 . . . ? O3 Co2 Na1 O2 87.29(9) . . . . ? Na1 Co2 Na1 O2 -30.34(5) 2_656 . . . ? O2 Co2 Na1 O3 -178.77(11) 2_656 . . . ? O4 Co2 Na1 O3 77.33(9) . . . . ? O1 Co2 Na1 O3 -93.40(9) 2_656 . . . ? N1 Co2 Na1 O3 -19.75(15) 2_656 . . . ? N2 Co2 Na1 O3 179.55(11) 2_656 . . . ? Na1 Co2 Na1 O3 -117.63(8) 2_656 . . . ? O2 Co2 Na1 C4 123.18(12) 2_656 . . . ? O4 Co2 Na1 C4 19.29(11) . . . . ? O1 Co2 Na1 C4 -151.44(11) 2_656 . . . ? N1 Co2 Na1 C4 -77.79(16) 2_656 . . . ? N2 Co2 Na1 C4 121.51(12) 2_656 . . . ? O3 Co2 Na1 C4 -58.04(11) . . . . ? Na1 Co2 Na1 C4 -175.67(11) 2_656 . . . ? O2 Co2 Na1 C1 -117.67(11) 2_656 . . . ? O4 Co2 Na1 C1 138.44(10) . . . . ? O1 Co2 Na1 C1 -32.29(10) 2_656 . . . ? N1 Co2 Na1 C1 41.36(16) 2_656 . . . ? N2 Co2 Na1 C1 -119.34(11) 2_656 . . . ? O3 Co2 Na1 C1 61.11(10) . . . . ? Na1 Co2 Na1 C1 -56.52(7) 2_656 . . . ? O2 Co2 Na1 Na1 -61.14(9) 2_656 . . 2_656 ? O4 Co2 Na1 Na1 -165.03(8) . . . 2_656 ? O1 Co2 Na1 Na1 24.23(7) 2_656 . . 2_656 ? N1 Co2 Na1 Na1 97.89(14) 2_656 . . 2_656 ? N2 Co2 Na1 Na1 -62.82(10) 2_656 . . 2_656 ? O3 Co2 Na1 Na1 117.63(8) . . . 2_656 ? O2 Co2 Na1 Co1 132.86(8) 2_656 . . . ? O4 Co2 Na1 Co1 28.97(6) . . . . ? O1 Co2 Na1 Co1 -141.76(6) 2_656 . . . ? N1 Co2 Na1 Co1 -68.11(13) 2_656 . . . ? N2 Co2 Na1 Co1 131.19(9) 2_656 . . . ? O3 Co2 Na1 Co1 -48.36(7) . . . . ? Na1 Co2 Na1 Co1 -165.99(5) 2_656 . . . ? O2 Co2 Na1 Co2 -61.14(9) 2_656 . . 2_656 ? O4 Co2 Na1 Co2 -165.03(8) . . . 2_656 ? O1 Co2 Na1 Co2 24.23(7) 2_656 . . 2_656 ? N1 Co2 Na1 Co2 97.89(14) 2_656 . . 2_656 ? N2 Co2 Na1 Co2 -62.82(10) 2_656 . . 2_656 ? O3 Co2 Na1 Co2 117.63(8) . . . 2_656 ? Na1 Co2 Na1 Co2 0.0 2_656 . . 2_656 ? C12 C2 O1 Co2 -172.2(3) . . . 2_656 ? C30 C2 O1 Co2 8.2(4) . . . 2_656 ? C12 C2 O1 Na1 4.0(6) . . . . ? C30 C2 O1 Na1 -175.5(2) . . . . ? O2 Na1 O1 C2 101.8(4) 2_656 . . . ? O5 Na1 O1 C2 -8.3(4) . . . . ? O2 Na1 O1 C2 -165.2(4) . . . . ? O3 Na1 O1 C2 -117.9(4) . . . . ? C4 Na1 O1 C2 -31.7(4) . . . . ? C1 Na1 O1 C2 -139.0(4) . . . . ? Na1 Na1 O1 C2 151.3(4) 2_656 . . . ? Co1 Na1 O1 C2 -17.5(4) . . . . ? Co2 Na1 O1 C2 112.8(4) . . . . ? Co2 Na1 O1 C2 -176.5(4) 2_656 . . . ? O2 Na1 O1 Co2 -81.73(10) 2_656 . . 2_656 ? O5 Na1 O1 Co2 168.22(8) . . . 2_656 ? O2 Na1 O1 Co2 11.31(8) . . . 2_656 ? O3 Na1 O1 Co2 58.5(3) . . . 2_656 ? C4 Na1 O1 Co2 144.80(10) . . . 2_656 ? C1 Na1 O1 Co2 37.48(9) . . . 2_656 ? Na1 Na1 O1 Co2 -32.25(9) 2_656 . . 2_656 ? Co1 Na1 O1 Co2 158.99(8) . . . 2_656 ? Co2 Na1 O1 Co2 -70.71(15) . . . 2_656 ? C10 C1 O2 Co2 -176.6(2) . . . 2_656 ? C5 C1 O2 Co2 3.8(3) . . . 2_656 ? Na1 C1 O2 Co2 99.86(13) . . . 2_656 ? C10 C1 O2 Na1 -1.8(5) . . . 2_656 ? C5 C1 O2 Na1 178.6(2) . . . 2_656 ? Na1 C1 O2 Na1 -85.3(3) . . . 2_656 ? C10 C1 O2 Na1 83.6(3) . . . . ? C5 C1 O2 Na1 -96.0(3) . . . . ? O2 Na1 O2 C1 -147.4(2) 2_656 . . . ? O1 Na1 O2 C1 102.76(19) . . . . ? O5 Na1 O2 C1 5.8(3) . . . . ? O3 Na1 O2 C1 -65.32(19) . . . . ? C4 Na1 O2 C1 27.0(2) . . . . ? Na1 Na1 O2 C1 -147.4(2) 2_656 . . . ? Co1 Na1 O2 C1 -52.2(2) . . . . ? Co2 Na1 O2 C1 -109.40(18) . . . . ? Co2 Na1 O2 C1 114.1(2) 2_656 . . . ? O2 Na1 O2 Co2 98.44(9) 2_656 . . 2_656 ? O1 Na1 O2 Co2 -11.38(8) . . . 2_656 ? O5 Na1 O2 Co2 -108.3(2) . . . 2_656 ? O3 Na1 O2 Co2 -179.47(8) . . . 2_656 ? C4 Na1 O2 Co2 -87.12(14) . . . 2_656 ? C1 Na1 O2 Co2 -114.1(2) . . . 2_656 ? Na1 Na1 O2 Co2 98.44(9) 2_656 . . 2_656 ? Co1 Na1 O2 Co2 -166.34(6) . . . 2_656 ? Co2 Na1 O2 Co2 136.46(6) . . . 2_656 ? O2 Na1 O2 Na1 0.0 2_656 . . 2_656 ? O1 Na1 O2 Na1 -109.82(9) . . . 2_656 ? O5 Na1 O2 Na1 153.2(2) . . . 2_656 ? O3 Na1 O2 Na1 82.09(8) . . . 2_656 ? C4 Na1 O2 Na1 174.44(14) . . . 2_656 ? C1 Na1 O2 Na1 147.4(2) . . . 2_656 ? Co1 Na1 O2 Na1 95.22(9) . . . 2_656 ? Co2 Na1 O2 Na1 38.02(6) . . . 2_656 ? Co2 Na1 O2 Na1 -98.44(9) 2_656 . . 2_656 ? C7 C3 O3 Co1 -162.8(3) . . . . ? C25 C3 O3 Co1 19.0(3) . . . . ? C7 C3 O3 Co2 92.3(3) . . . . ? C25 C3 O3 Co2 -85.9(3) . . . . ? C7 C3 O3 Na1 -33.9(6) . . . . ? C25 C3 O3 Na1 147.9(3) . . . . ? O5 Co1 O3 C3 149.7(2) . . . . ? O4 Co1 O3 C3 -109.6(2) . . . . ? N3 Co1 O3 C3 -18.3(2) . . . . ? N4 Co1 O3 C3 -95.2(3) . . . . ? N5 Co1 O3 C3 70.7(2) . . . . ? Na1 Co1 O3 C3 157.5(2) . . . . ? O5 Co1 O3 Co2 -95.14(9) . . . . ? O4 Co1 O3 Co2 5.54(8) . . . . ? N3 Co1 O3 Co2 96.85(10) . . . . ? N4 Co1 O3 Co2 19.9(3) . . . . ? N5 Co1 O3 Co2 -174.20(10) . . . . ? Na1 Co1 O3 Co2 -87.40(8) . . . . ? O5 Co1 O3 Na1 -7.74(9) . . . . ? O4 Co1 O3 Na1 92.94(9) . . . . ? N3 Co1 O3 Na1 -175.75(10) . . . . ? N4 Co1 O3 Na1 107.3(3) . . . . ? N5 Co1 O3 Na1 -86.79(10) . . . . ? O2 Co2 O3 C3 -155.7(2) 2_656 . . . ? O4 Co2 O3 C3 108.6(2) . . . . ? O1 Co2 O3 C3 -67.8(2) 2_656 . . . ? N1 Co2 O3 C3 11.4(2) 2_656 . . . ? N2 Co2 O3 C3 -159.3(6) 2_656 . . . ? Na1 Co2 O3 C3 -156.6(2) . . . . ? Na1 Co2 O3 C3 -109.5(2) 2_656 . . . ? O2 Co2 O3 Co1 90.00(8) 2_656 . . . ? O4 Co2 O3 Co1 -5.68(8) . . . . ? O1 Co2 O3 Co1 177.95(8) 2_656 . . . ? N1 Co2 O3 Co1 -102.91(10) 2_656 . . . ? N2 Co2 O3 Co1 86.4(6) 2_656 . . . ? Na1 Co2 O3 Co1 89.16(8) . . . . ? Na1 Co2 O3 Co1 136.25(7) 2_656 . . . ? O2 Co2 O3 Na1 0.84(7) 2_656 . . . ? O4 Co2 O3 Na1 -94.84(8) . . . . ? O1 Co2 O3 Na1 88.79(8) 2_656 . . . ? N1 Co2 O3 Na1 167.93(9) 2_656 . . . ? N2 Co2 O3 Na1 -2.7(6) 2_656 . . . ? Na1 Co2 O3 Na1 47.09(6) 2_656 . . . ? O2 Na1 O3 C3 130.4(4) 2_656 . . . ? O1 Na1 O3 C3 -12.6(6) . . . . ? O5 Na1 O3 C3 -126.3(4) . . . . ? O2 Na1 O3 C3 32.4(4) . . . . ? C4 Na1 O3 C3 -99.2(4) . . . . ? C1 Na1 O3 C3 8.3(4) . . . . ? Na1 Na1 O3 C3 78.9(4) 2_656 . . . ? Co1 Na1 O3 C3 -133.1(4) . . . . ? Co2 Na1 O3 C3 131.1(4) . . . . ? Co2 Na1 O3 C3 31.9(4) 2_656 . . . ? O2 Na1 O3 Co1 -96.55(8) 2_656 . . . ? O1 Na1 O3 Co1 120.5(3) . . . . ? O5 Na1 O3 Co1 6.75(7) . . . . ? O2 Na1 O3 Co1 165.43(8) . . . . ? C4 Na1 O3 Co1 33.86(9) . . . . ? C1 Na1 O3 Co1 141.36(9) . . . . ? Na1 Na1 O3 Co1 -148.07(8) 2_656 . . . ? Co2 Na1 O3 Co1 -95.79(8) . . . . ? Co2 Na1 O3 Co1 165.00(6) 2_656 . . . ? O2 Na1 O3 Co2 -0.75(6) 2_656 . . . ? O1 Na1 O3 Co2 -143.8(3) . . . . ? O5 Na1 O3 Co2 102.54(8) . . . . ? O2 Na1 O3 Co2 -98.77(7) . . . . ? C4 Na1 O3 Co2 129.66(9) . . . . ? C1 Na1 O3 Co2 -122.84(8) . . . . ? Na1 Na1 O3 Co2 -52.28(6) 2_656 . . . ? Co1 Na1 O3 Co2 95.79(8) . . . . ? Co2 Na1 O3 Co2 -99.21(8) 2_656 . . . ? C41 C9 O4 Co2 -0.1(6) . . . . ? C19 C9 O4 Co2 -178.5(2) . . . . ? C41 C9 O4 Co1 -176.8(3) . . . . ? C19 C9 O4 Co1 4.8(4) . . . . ? O2 Co2 O4 C9 98.4(3) 2_656 . . . ? O1 Co2 O4 C9 -149.3(5) 2_656 . . . ? N1 Co2 O4 C9 -77.8(3) 2_656 . . . ? N2 Co2 O4 C9 17.0(3) 2_656 . . . ? O3 Co2 O4 C9 -171.0(3) . . . . ? Na1 Co2 O4 C9 140.4(3) . . . . ? Na1 Co2 O4 C9 121.8(3) 2_656 . . . ? O2 Co2 O4 Co1 -84.64(10) 2_656 . . . ? O1 Co2 O4 Co1 27.6(6) 2_656 . . . ? N1 Co2 O4 Co1 99.15(11) 2_656 . . . ? N2 Co2 O4 Co1 -166.07(11) 2_656 . . . ? O3 Co2 O4 Co1 5.94(9) . . . . ? Na1 Co2 O4 Co1 -42.67(8) . . . . ? Na1 Co2 O4 Co1 -61.29(14) 2_656 . . . ? O5 Co1 O4 C9 -94.6(2) . . . . ? N3 Co1 O4 C9 92.3(2) . . . . ? O3 Co1 O4 C9 171.5(2) . . . . ? N4 Co1 O4 C9 -3.4(2) . . . . ? N5 Co1 O4 C9 173.2(7) . . . . ? Na1 Co1 O4 C9 -138.4(2) . . . . ? O5 Co1 O4 Co2 87.52(10) . . . . ? N3 Co1 O4 Co2 -85.61(12) . . . . ? O3 Co1 O4 Co2 -6.40(9) . . . . ? N4 Co1 O4 Co2 178.69(12) . . . . ? N5 Co1 O4 Co2 -4.7(8) . . . . ? Na1 Co1 O4 Co2 43.70(8) . . . . ? C16 C4 O5 Co1 176.8(2) . . . . ? C8 C4 O5 Co1 0.0(3) . . . . ? Na1 C4 O5 Co1 97.66(14) . . . . ? C16 C4 O5 Na1 79.1(3) . . . . ? C8 C4 O5 Na1 -97.7(3) . . . . ? O4 Co1 O5 C4 -169.35(19) . . . . ? N3 Co1 O5 C4 -21.6(5) . . . . ? O3 Co1 O5 C4 -87.1(2) . . . . ? N4 Co1 O5 C4 111.5(2) . . . . ? N5 Co1 O5 C4 1.8(2) . . . . ? Na1 Co1 O5 C4 -95.4(2) . . . . ? O4 Co1 O5 Na1 -73.99(9) . . . . ? N3 Co1 O5 Na1 73.8(5) . . . . ? O3 Co1 O5 Na1 8.26(9) . . . . ? N4 Co1 O5 Na1 -153.14(11) . . . . ? N5 Co1 O5 Na1 97.14(10) . . . . ? O2 Na1 O5 C4 -172.71(19) 2_656 . . . ? O1 Na1 O5 C4 -55.8(2) . . . . ? O2 Na1 O5 C4 34.3(3) . . . . ? O3 Na1 O5 C4 108.6(2) . . . . ? C1 Na1 O5 C4 37.7(2) . . . . ? Na1 Na1 O5 C4 170.9(2) 2_656 . . . ? Co1 Na1 O5 C4 115.7(2) . . . . ? Co2 Na1 O5 C4 151.21(19) . . . . ? Co2 Na1 O5 C4 -43.6(2) 2_656 . . . ? O2 Na1 O5 Co1 71.58(10) 2_656 . . . ? O1 Na1 O5 Co1 -171.48(9) . . . . ? O2 Na1 O5 Co1 -81.5(2) . . . . ? O3 Na1 O5 Co1 -7.11(8) . . . . ? C4 Na1 O5 Co1 -115.7(2) . . . . ? C1 Na1 O5 Co1 -77.99(14) . . . . ? Na1 Na1 O5 Co1 55.2(2) 2_656 . . . ? Co2 Na1 O5 Co1 35.50(7) . . . . ? Co2 Na1 O5 Co1 -159.27(8) 2_656 . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.330 _refine_diff_density_min -0.203 _refine_diff_density_rms 0.054 _database_code_depnum_ccdc_archive 'CCDC 978119'