# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_section_title ;A mixed-valence Co7 single-molecule magnet with C3 symmetry ; loop_ _publ_author_name M.Murrie A.Ferguson K.Kamenev A.Parkin J.Sanchez-Benitez ; W.Wernsdorfer ; _publ_contact_author_name 'Mark Murrie' _publ_contact_author_email MARKM@CHEM.GLA.AC.UK # Attachment 'co7cluster_publish.cif' data_Co7cluster _database_code_depnum_ccdc_archive 'CCDC 639649' _audit_creation_date 07-02-06 _audit_creation_method CRYSTALS_ver_12.83 _oxford_structure_analysis_title 'AFR870_a in P-3' _chemical_name_systematic ? _chemical_melting_point ? _cell_length_a 19.3410(3) _cell_length_b 19.3410(3) _cell_length_c 11.5145(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 3730.21(15) _symmetry_cell_setting Trigonal _symmetry_space_group_name_H-M 'P -3 ' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -y,x-y,z y,-x+y,-z -x+y,-x,z x-y,x,-z loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692 1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C33 H105 Co7.00 N11 O49.50 # Dc = 1.66 Fooo = 1562.00 Mu = 16.27 M = 620.26 # Found Formula = C27 H72 Co7 N10.00 O36 # Dc = 1.36 FOOO = 1562.00 Mu = 15.97 M = 508.48 _chemical_formula_sum 'C33 H105 Co7 N11 O49.5' _chemical_formula_moiety 'C33 H105 Co7 N11 O49.5' _chemical_compound_source ? _chemical_formula_weight 1852.8 _cell_measurement_reflns_used 8235 _cell_measurement_theta_min 3 _cell_measurement_theta_max 27 _cell_measurement_temperature 100 _exptl_crystal_description rod _exptl_crystal_colour 'dark red' _exptl_crystal_size_min 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_max 0.40 _exptl_crystal_density_diffrn 1.66 _exptl_crystal_density_meas ? # Non-dispersive F(000): _exptl_crystal_F_000 1562.000 _exptl_absorpt_coefficient_mu 1.627 # Sheldrick geometric approximatio 0.85 0.85 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Bruker, 2004)' _exptl_absorpt_correction_T_min 0.65 _exptl_absorpt_correction_T_max 0.85 _diffrn_measurement_device_type 'Bruker APEXII CCD diffractometer' _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method '\f & \w scans' # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'APEX II (Bruker ,2004)' _computing_data_reduction 'SAINT (Bruker ,2004)' _computing_cell_refinement SAINT _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics ? _diffrn_standards_interval_time ? _diffrn_standards_interval_count ? _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 100 _diffrn_reflns_number 5120 _reflns_number_total 5120 _diffrn_reflns_av_R_equivalents 0.000 # Number of reflections with Friedels Law is 5120 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 5123 _diffrn_reflns_theta_min 1.216 _diffrn_reflns_theta_max 26.440 _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.440 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 14 _reflns_limit_h_min -24 _reflns_limit_h_max 12 _reflns_limit_k_min 0 _reflns_limit_k_max 24 _reflns_limit_l_min 0 _reflns_limit_l_max 14 _oxford_diffrn_Wilson_B_factor 0.00 _oxford_diffrn_Wilson_scale 0.00 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -0.65 _refine_diff_density_max 0.85 _refine_ls_number_reflns 5120 _refine_ls_number_restraints 0 _refine_ls_number_parameters 242 #_refine_ls_R_factor_ref 0.0526 _refine_ls_wR_factor_ref 0.0976 _refine_ls_goodness_of_fit_ref 0.9203 #_reflns_number_all 5120 _refine_ls_R_factor_all 0.0526 _refine_ls_wR_factor_all 0.0976 # No actual I/u(I) cutoff was used for refinement. The # threshold below is used for "_gt" information ONLY: _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 3411 _refine_ls_R_factor_gt 0.0343 _refine_ls_wR_factor_gt 0.0779 _refine_ls_shift/su_max 0.002016 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 4.08P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; _publ_section_exptl_refinement ; All hydrogen atoms were placed geometrically and refined as riding groups. The hydrogen atom bound to O14 was constrained to be 50% disordered over two sites. 367 electrons per unit cell were modelled as 2 disordered nitrate anions, 12 disordered solvent methanol and 9 disordered solvent water molecules per unit cell using the BYPASS method of van der Sluis and Spek implemented within PLATON. ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Larson, A.C. (1970) Crystallographic Computing, Ed Ahmed, F.R., Munksgaard, Copenhagen, 291-294. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_attached_hydrogens Co1 Co 0.6667 0.3333 0.86181(5) 0.0122 1.0000 Uani S T . . . . Co2 Co 0.53705(2) 0.37226(2) 0.86137(3) 0.0139 1.0000 Uani . . . . . . O3 O 0.62736(11) 0.39923(11) 0.95729(15) 0.0143 1.0000 Uani . . . . . . Co5 Co 0.48604(2) 0.19503(2) 0.86529(3) 0.0160 1.0000 Uani . . . . . . O6 O 0.56412(11) 0.30848(11) 0.76674(15) 0.0152 1.0000 Uani . . . . . . C7 C 0.55040(17) 0.31831(17) 0.6472(2) 0.0182 1.0000 Uani . . . . . . C8 C 0.51820(18) 0.37674(18) 0.6393(2) 0.0201 1.0000 Uani . . . . . . N9 N 0.46260(14) 0.35775(14) 0.7402(2) 0.0180 1.0000 Uani . . . . . . C11 C 0.58381(18) 0.46182(18) 0.6633(2) 0.0209 1.0000 Uani . . . . . . O12 O 0.60561(12) 0.46699(11) 0.78198(15) 0.0166 1.0000 Uani . . . . . . C13 C 0.4783(2) 0.36892(19) 0.5229(3) 0.0262 1.0000 Uani . . . . . . O14 O 0.44412(17) 0.41784(16) 0.5162(2) 0.0405 1.0000 Uani . . . . . . O15 O 0.47067(12) 0.27745(12) 0.94334(15) 0.0175 1.0000 Uani . . . . . . C16 C 0.46083(17) 0.29329(17) 1.0612(2) 0.0167 1.0000 Uani . . . . . . C17 C 0.51902(17) 0.38220(17) 1.0828(2) 0.0180 1.0000 Uani . . . . . . C18 C 0.60560(17) 0.39893(17) 1.0773(2) 0.0179 1.0000 Uani . . . . . . N19 N 0.50906(14) 0.42276(14) 0.97965(18) 0.0181 1.0000 Uani . . . . . . C20 C 0.49985(18) 0.41091(19) 1.1968(2) 0.0230 1.0000 Uani . . . . . . O21 O 0.55042(14) 0.49414(13) 1.21244(18) 0.0283 1.0000 Uani . . . . . . O22 O 0.42985(12) 0.09270(12) 0.97141(18) 0.0228 1.0000 Uani . . . . . . N23 N 0.36560(17) 0.06881(17) 1.0301(2) 0.0311 1.0000 Uani . . . . . . O24 O 0.33611(15) 0.00194(14) 1.0768(2) 0.0384 1.0000 Uani . . . . . . O25 O 0.33611(18) 0.11158(16) 1.0396(3) 0.0599 1.0000 Uani . . . . . . O26 O 0.39093(13) 0.16411(14) 0.74981(18) 0.0282 1.0000 Uani . . . . . . N27 N 0.6667 0.3333 1.3575(4) 0.0288 1.0000 Uani S T . . . . O28 O 0.72468(14) 0.40309(15) 1.3560(2) 0.0367 1.0000 Uani . . . . . . O29 O 0.67084(19) 0.51156(18) 1.3517(3) 0.0668 1.0000 Uani . . . . . . C30 C 0.7392(3) 0.5885(3) 1.3603(4) 0.0726 1.0000 Uani . . . . . . H71 H 0.6012 0.3401 0.6019 0.0203 1.0000 Uiso R . . . . . H72 H 0.5101 0.2654 0.6142 0.0203 1.0000 Uiso R . . . . . H111 H 0.6310 0.4751 0.6130 0.0196 1.0000 Uiso R . . . . . H112 H 0.5643 0.4999 0.6468 0.0196 1.0000 Uiso R . . . . . H131 H 0.5193 0.3839 0.4604 0.0336 1.0000 Uiso R . . . . . H132 H 0.4349 0.3123 0.5116 0.0336 1.0000 Uiso R . . . . . H161 H 0.4725 0.2595 1.1144 0.0201 1.0000 Uiso R . . . . . H162 H 0.4050 0.2820 1.0745 0.0201 1.0000 Uiso R . . . . . H181 H 0.6419 0.4517 1.1144 0.0184 1.0000 Uiso R . . . . . H182 H 0.6098 0.3559 1.1194 0.0184 1.0000 Uiso R . . . . . H201 H 0.5071 0.3822 1.2638 0.0269 1.0000 Uiso R . . . . . H202 H 0.4431 0.3986 1.1942 0.0269 1.0000 Uiso R . . . . . H91 H 0.4419 0.3957 0.7469 0.0222 1.0000 Uiso R . . . . . H92 H 0.4167 0.3018 0.7372 0.0222 1.0000 Uiso R . . . . . H191 H 0.5463 0.4818 0.9822 0.0219 1.0000 Uiso R . . . . . H192 H 0.4529 0.4116 0.9711 0.0219 1.0000 Uiso R . . . . . H301 H 0.7222 0.6295 1.3594 0.0796 1.0000 Uiso R . . . . . H302 H 0.7681 0.5929 1.4344 0.0796 1.0000 Uiso R . . . . . H303 H 0.7754 0.5975 1.2930 0.0796 1.0000 Uiso R . . . . . H16 H 0.5821 0.4974 1.2569 0.0500 1.0000 Uiso R . . . . . H38 H 0.6859 0.4795 1.3603 0.0800 1.0000 Uiso R . . . . . H261 H 0.3856 0.1206 0.6971 0.0330 1.0000 Uiso R . . . . . H262 H 0.3404 0.1450 0.7949 0.0330 1.0000 Uiso R . . . . . H141 H 0.4749 0.4721 0.4806 0.0548 0.5000 Uiso R . . 1 . . H142 H 0.3891 0.3986 0.5470 0.0548 0.5000 Uiso R . . 2 . . 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 Co1 0.01343(19) 0.01343(19) 0.0097(3) 0.0000 0.0000 0.00669(10) Co2 0.0157(2) 0.0151(2) 0.01185(18) 0.00030(13) -0.00027(13) 0.00836(15) O3 0.0171(10) 0.0165(10) 0.0116(9) 0.0006(7) 0.0005(7) 0.0103(8) Co5 0.0168(2) 0.0162(2) 0.01482(18) -0.00057(14) -0.00006(14) 0.00812(17) O6 0.0191(10) 0.0182(10) 0.0080(8) -0.0012(7) -0.0023(7) 0.0092(8) C7 0.0200(14) 0.0225(15) 0.0135(13) 0.0014(11) -0.0024(10) 0.0116(13) C8 0.0230(15) 0.0284(16) 0.0115(12) 0.0044(11) -0.0019(11) 0.0147(13) N9 0.0188(12) 0.0187(12) 0.0193(11) 0.0003(9) -0.0013(9) 0.0114(11) C11 0.0263(16) 0.0247(16) 0.0143(13) -0.0013(11) -0.0024(11) 0.0148(13) O12 0.0213(10) 0.0153(10) 0.0135(9) 0.0019(7) -0.0018(8) 0.0093(9) C13 0.0287(17) 0.0286(17) 0.0201(14) 0.0032(12) -0.0006(12) 0.0135(14) O14 0.0545(17) 0.0475(16) 0.0322(13) -0.0014(11) -0.0121(11) 0.0350(14) O15 0.0228(11) 0.0202(11) 0.0125(9) -0.0011(8) 0.0032(8) 0.0131(9) C16 0.0194(14) 0.0201(14) 0.0120(12) -0.0004(11) 0.0046(10) 0.0109(12) C17 0.0196(14) 0.0255(16) 0.0099(12) 0.0004(11) 0.0017(10) 0.0119(13) C18 0.0223(15) 0.0206(14) 0.0138(12) 0.0019(10) 0.0024(11) 0.0130(12) N19 0.0232(13) 0.0229(13) 0.0127(11) 0.0001(9) 0.0001(9) 0.0149(11) C20 0.0232(15) 0.0332(17) 0.0180(14) -0.0036(12) 0.0010(12) 0.0182(14) O21 0.0372(13) 0.0295(12) 0.0235(10) -0.0069(9) -0.0029(9) 0.0205(11) O22 0.0186(11) 0.0208(11) 0.0275(11) 0.0067(9) 0.0064(8) 0.0088(9) N23 0.0300(16) 0.0300(16) 0.0335(14) 0.0033(12) 0.0094(12) 0.0152(13) O24 0.0342(14) 0.0257(13) 0.0552(16) 0.0188(11) 0.0229(12) 0.0150(11) O25 0.0538(19) 0.0326(15) 0.105(3) 0.0261(16) 0.0446(18) 0.0308(15) O26 0.0213(11) 0.0322(13) 0.0286(11) -0.0045(9) -0.0057(9) 0.0115(10) N27 0.0339(16) 0.0339(16) 0.019(2) 0.0000 0.0000 0.0169(8) O28 0.0334(14) 0.0303(14) 0.0409(14) -0.0009(11) -0.0023(11) 0.0117(11) O29 0.062(2) 0.0425(18) 0.106(3) -0.0271(18) -0.046(2) 0.0343(17) C30 0.072(4) 0.080(4) 0.067(3) -0.010(3) -0.017(3) 0.039(3) _refine_ls_extinction_coef 11(3) _refine_ls_extinction_method 'Larson (1970), Equation 22' _oxford_refine_ls_scale 0.2691(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Co1 . O6 5_665 2.1002(18) yes Co1 . O6 3_655 2.0990(18) yes Co1 . O3 3_655 2.0924(18) yes Co1 . O3 5_665 2.0922(18) yes Co1 . Co2 3_655 2.9552(4) yes Co1 . Co2 5_665 2.9558(4) yes Co1 . Co5 3_655 3.1639(4) yes Co1 . Co2 . 2.9571(4) yes Co1 . O3 . 2.0937(18) yes Co1 . O6 . 2.1006(18) yes Co2 . Co5 5_665 3.0755(5) yes Co2 . O3 . 1.9057(19) yes Co2 . Co5 . 3.0566(5) yes Co2 . O6 . 1.9048(18) yes Co2 . C8 . 2.590(3) yes Co2 . N9 . 1.922(2) yes Co2 . O12 . 1.8765(19) yes Co2 . O15 . 1.883(2) yes Co2 . C17 . 2.594(3) yes Co2 . N19 . 1.905(2) yes O3 . Co5 5_665 2.2440(19) yes O3 . C18 . 1.444(3) yes Co5 . O12 3_655 1.9817(19) yes Co5 . O6 . 2.2515(19) yes Co5 . O15 . 1.9777(19) yes Co5 . O22 . 2.107(2) yes Co5 . O26 . 2.100(2) yes O6 . C7 . 1.433(3) yes C7 . C8 . 1.542(4) yes C7 . H71 . 1.000 no C7 . H72 . 1.000 no C8 . N9 . 1.499(3) yes C8 . C11 . 1.519(4) yes C8 . C13 . 1.517(4) yes N9 . H91 . 1.000 no N9 . H92 . 1.000 no C11 . O12 . 1.419(3) yes C11 . H111 . 1.000 no C11 . H112 . 1.000 no C13 . O14 . 1.401(4) yes C13 . H131 . 1.000 no C13 . H132 . 1.000 no O14 . H141 . 1.000 no O14 . H142 . 1.000 no O15 . C16 . 1.424(3) yes C16 . C17 . 1.533(4) yes C16 . H161 . 1.000 no C16 . H162 . 1.000 no C17 . C18 . 1.540(4) yes C17 . N19 . 1.488(3) yes C17 . C20 . 1.541(4) yes C18 . H181 . 1.000 no C18 . H182 . 1.000 no N19 . H191 . 1.000 no N19 . H192 . 1.000 no C20 . O21 . 1.416(4) yes C20 . H201 . 1.000 no C20 . H202 . 1.000 no O21 . H16 . 0.776 no O22 . N23 . 1.281(3) yes N23 . O24 . 1.245(3) yes N23 . O25 . 1.222(4) yes O26 . H261 . 1.000 no O26 . H262 . 1.000 no N27 . O28 3_655 1.251(2) yes N27 . O28 5_665 1.251(2) yes N27 . O28 . 1.251(2) yes O29 . C30 . 1.415(6) yes O29 . H38 . 0.812 no C30 . H301 . 1.000 no C30 . H302 . 1.000 no C30 . H303 . 1.000 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O6 5_665 Co1 . O6 3_655 95.32(7) yes O6 5_665 Co1 . O3 3_655 173.01(7) yes O6 3_655 Co1 . O3 3_655 79.90(7) yes O6 5_665 Co1 . O3 5_665 79.88(7) yes O6 3_655 Co1 . O3 5_665 90.32(7) yes O3 3_655 Co1 . O3 5_665 94.96(7) yes O6 5_665 Co1 . Co2 3_655 135.11(5) yes O6 3_655 Co1 . Co2 3_655 39.95(5) yes O3 3_655 Co1 . Co2 3_655 39.96(5) yes O3 5_665 Co1 . Co2 3_655 93.86(5) yes O6 5_665 Co1 . Co2 5_665 39.94(5) yes O6 3_655 Co1 . Co2 5_665 93.24(5) yes O3 3_655 Co1 . Co2 5_665 134.67(5) yes O3 5_665 Co1 . Co2 5_665 39.94(5) yes Co2 3_655 Co1 . Co2 5_665 120.035 yes O6 5_665 Co1 . Co5 3_655 87.31(5) yes O6 3_655 Co1 . Co5 3_655 45.27(5) yes O3 3_655 Co1 . Co5 3_655 85.70(5) yes O3 5_665 Co1 . Co5 3_655 45.06(5) yes Co2 3_655 Co1 . Co5 3_655 59.820(10) yes O6 5_665 Co1 . Co2 . 93.18(5) yes O6 3_655 Co1 . Co2 . 135.06(5) yes O3 3_655 Co1 . Co2 . 93.80(5) yes O3 5_665 Co1 . Co2 . 134.61(5) yes Co2 3_655 Co1 . Co2 . 119.991 yes O6 5_665 Co1 . O3 . 90.25(7) yes O6 3_655 Co1 . O3 . 172.94(7) yes O3 3_655 Co1 . O3 . 94.92(7) yes O3 5_665 Co1 . O3 . 94.92(7) yes Co2 3_655 Co1 . O3 . 134.64(5) yes O6 5_665 Co1 . O6 . 95.28(7) yes O6 3_655 Co1 . O6 . 95.31(7) yes O3 3_655 Co1 . O6 . 90.27(7) yes O3 5_665 Co1 . O6 . 172.91(7) yes Co2 3_655 Co1 . O6 . 93.22(5) yes Co2 5_665 Co1 . Co5 3_655 60.224(10) yes Co2 5_665 Co1 . Co2 . 119.972 yes Co5 3_655 Co1 . Co2 . 179.34(2) yes Co2 5_665 Co1 . O3 . 93.81(5) yes Co5 3_655 Co1 . O3 . 139.67(5) yes Co2 . Co1 . O3 . 39.92(5) yes Co2 5_665 Co1 . O6 . 135.05(5) yes Co5 3_655 Co1 . O6 . 140.48(5) yes Co2 . Co1 . O6 . 39.92(5) yes O3 . Co1 . O6 . 79.83(7) yes Co1 5_665 Co2 . Co1 3_655 0.036 yes Co1 5_665 Co2 . Co1 . 0.008 yes Co1 3_655 Co2 . Co1 . 0.028 yes Co1 5_665 Co2 . Co5 5_665 63.279(10) yes Co1 3_655 Co2 . Co5 5_665 63.243(10) yes Co1 . Co2 . Co5 5_665 63.271(10) yes Co1 5_665 Co2 . O3 . 44.84(5) yes Co1 3_655 Co2 . O3 . 44.82(5) yes Co1 . Co2 . O3 . 44.83(5) yes Co5 5_665 Co2 . O3 . 46.60(6) yes Co1 5_665 Co2 . Co5 . 63.482(10) yes Co1 3_655 Co2 . Co5 . 63.518(10) yes Co1 . Co2 . Co5 . 63.490(10) yes Co5 5_665 Co2 . Co5 . 126.733(17) yes O3 . Co2 . Co5 . 92.08(6) yes Co1 5_665 Co2 . O6 . 45.04(6) yes Co1 3_655 Co2 . O6 . 45.06(6) yes Co1 . Co2 . O6 . 45.04(6) yes Co5 5_665 Co2 . O6 . 93.48(6) yes O3 . Co2 . O6 . 89.87(8) yes Co1 5_665 Co2 . C8 . 99.31(7) yes Co1 3_655 Co2 . C8 . 99.31(7) yes Co1 . Co2 . C8 . 99.31(7) yes Co5 5_665 Co2 . C8 . 95.29(7) yes O3 . Co2 . C8 . 133.47(9) yes Co1 5_665 Co2 . N9 . 129.26(7) yes Co1 3_655 Co2 . N9 . 129.27(7) yes Co1 . Co2 . N9 . 129.26(7) yes Co5 5_665 Co2 . N9 . 122.56(7) yes O3 . Co2 . N9 . 167.92(9) yes Co1 5_665 Co2 . O12 . 88.54(6) yes Co1 3_655 Co2 . O12 . 88.51(6) yes Co1 . Co2 . O12 . 88.53(6) yes Co5 5_665 Co2 . O12 . 38.34(6) yes O3 . Co2 . O12 . 84.93(8) yes Co1 5_665 Co2 . O15 . 90.18(6) yes Co1 3_655 Co2 . O15 . 90.21(6) yes Co1 . Co2 . O15 . 90.19(6) yes Co5 5_665 Co2 . O15 . 140.11(6) yes O3 . Co2 . O15 . 93.53(8) yes Co1 5_665 Co2 . C17 . 100.36(6) yes Co1 3_655 Co2 . C17 . 100.36(6) yes Co1 . Co2 . C17 . 100.36(6) yes Co5 5_665 Co2 . C17 . 92.58(6) yes O3 . Co2 . C17 . 63.18(8) yes Co1 5_665 Co2 . N19 . 128.60(7) yes Co1 3_655 Co2 . N19 . 128.59(7) yes Co1 . Co2 . N19 . 128.60(7) yes Co5 5_665 Co2 . N19 . 89.46(7) yes O3 . Co2 . N19 . 84.37(9) yes Co5 . Co2 . O6 . 47.27(6) yes Co5 . Co2 . C8 . 94.60(7) yes O6 . Co2 . C8 . 63.00(8) yes Co5 . Co2 . N9 . 92.79(7) yes O6 . Co2 . N9 . 85.34(9) yes C8 . Co2 . N9 . 34.99(9) yes Co5 . Co2 . O12 . 140.94(6) yes O6 . Co2 . O12 . 93.72(8) yes C8 . Co2 . O12 . 61.90(9) yes N9 . Co2 . O12 . 84.32(9) yes Co5 . Co2 . O15 . 38.75(6) yes O6 . Co2 . O15 . 86.02(8) yes C8 . Co2 . O15 . 119.23(9) yes N9 . Co2 . O15 . 97.19(9) yes O12 . Co2 . O15 . 178.43(8) yes Co5 . Co2 . C17 . 95.09(6) yes O6 . Co2 . C17 . 134.51(8) yes C8 . Co2 . C17 . 160.30(9) yes N9 . Co2 . C17 . 127.27(9) yes O12 . Co2 . C17 . 117.52(9) yes Co5 . Co2 . N19 . 123.31(7) yes O6 . Co2 . N19 . 168.90(9) yes C8 . Co2 . N19 . 127.41(9) yes N9 . Co2 . N19 . 102.09(10) yes O12 . Co2 . N19 . 95.21(9) yes O15 . Co2 . C17 . 61.84(8) yes O15 . Co2 . N19 . 84.88(9) yes C17 . Co2 . N19 . 34.53(9) yes Co5 5_665 O3 . Co1 . 93.68(7) yes Co5 5_665 O3 . Co1 5_665 93.69(7) yes Co1 . O3 . Co1 5_665 0.039 yes Co5 5_665 O3 . Co1 3_655 93.65(7) yes Co1 . O3 . Co1 3_655 0.032 yes Co1 5_665 O3 . Co1 3_655 0.053 yes Co5 5_665 O3 . Co2 . 95.31(7) yes Co1 . O3 . Co2 . 95.24(8) yes Co1 5_665 O3 . Co2 . 95.21(8) yes Co1 3_655 O3 . Co2 . 95.24(8) yes Co5 5_665 O3 . C18 . 121.02(16) yes Co1 . O3 . C18 . 133.96(16) yes Co1 5_665 O3 . C18 . 133.97(16) yes Co1 3_655 O3 . C18 . 133.99(16) yes Co2 . O3 . C18 . 109.16(16) yes O3 3_655 Co5 . O12 3_655 74.06(7) yes O3 3_655 Co5 . Co2 . 88.18(5) yes O12 3_655 Co5 . Co2 . 129.08(6) yes O3 3_655 Co5 . Co2 3_655 38.10(5) yes O12 3_655 Co5 . Co2 3_655 35.98(5) yes Co2 . Co5 . Co2 3_655 113.223(17) yes O3 3_655 Co5 . O6 . 82.77(7) yes O12 3_655 Co5 . O6 . 91.37(7) yes Co2 . Co5 . O6 . 38.42(5) yes Co2 3_655 Co5 . O6 . 87.17(5) yes O3 3_655 Co5 . O15 . 94.66(8) yes O12 3_655 Co5 . O15 . 163.50(8) yes Co2 . Co5 . O15 . 36.59(6) yes Co2 3_655 Co5 . O15 . 131.86(6) yes O6 . Co5 . O15 . 75.01(7) yes O3 3_655 Co5 . O22 . 88.06(7) yes O12 3_655 Co5 . O22 . 85.79(8) yes Co2 . Co5 . O22 . 141.96(6) yes Co2 3_655 Co5 . O22 . 85.41(6) yes O6 . Co5 . O22 . 170.82(7) yes O3 3_655 Co5 . O26 . 168.72(8) yes O12 3_655 Co5 . O26 . 96.55(8) yes Co2 . Co5 . O26 . 93.20(7) yes Co2 3_655 Co5 . O26 . 132.35(6) yes O6 . Co5 . O26 . 91.36(8) yes O15 . Co5 . O22 . 106.19(8) yes O15 . Co5 . O26 . 93.10(9) yes O22 . Co5 . O26 . 97.63(8) yes Co5 . O6 . Co1 . 93.25(7) yes Co5 . O6 . Co1 3_655 93.29(7) yes Co1 . O6 . Co1 3_655 0.051 yes Co5 . O6 . Co1 5_665 93.25(7) yes Co1 . O6 . Co1 5_665 0.029 yes Co1 3_655 O6 . Co1 5_665 0.043 yes Co5 . O6 . Co2 . 94.31(7) yes Co1 . O6 . Co2 . 95.04(8) yes Co1 3_655 O6 . Co2 . 95.00(8) yes Co1 5_665 O6 . Co2 . 95.02(8) yes Co5 . O6 . C7 . 122.35(16) yes Co1 . O6 . C7 . 133.38(16) yes Co1 3_655 O6 . C7 . 133.38(16) yes Co1 5_665 O6 . C7 . 133.40(16) yes Co2 . O6 . C7 . 109.56(16) yes O6 . C7 . C8 . 108.8(2) yes O6 . C7 . H71 . 110.4 no C8 . C7 . H71 . 109.4 no O6 . C7 . H72 . 109.3 no C8 . C7 . H72 . 109.5 no H71 . C7 . H72 . 109.5 no C7 . C8 . Co2 . 78.62(14) yes C7 . C8 . N9 . 106.2(2) yes Co2 . C8 . N9 . 47.34(11) yes C7 . C8 . C11 . 111.0(2) yes Co2 . C8 . C11 . 78.54(15) yes N9 . C8 . C11 . 103.5(2) yes C7 . C8 . C13 . 110.5(2) yes Co2 . C8 . C13 . 160.5(2) yes N9 . C8 . C13 . 113.2(2) yes C11 . C8 . C13 . 112.1(2) yes C8 . N9 . Co2 . 97.67(16) yes C8 . N9 . H91 . 112.4 no Co2 . N9 . H91 . 112.6 no C8 . N9 . H92 . 112.2 no Co2 . N9 . H92 . 112.2 no H91 . N9 . H92 . 109.5 no C8 . C11 . O12 . 108.0(2) yes C8 . C11 . H111 . 109.5 no O12 . C11 . H111 . 109.8 no C8 . C11 . H112 . 110.1 no O12 . C11 . H112 . 109.9 no H111 . C11 . H112 . 109.5 no C11 . O12 . Co5 5_665 134.00(18) yes C11 . O12 . Co2 . 111.12(16) yes Co5 5_665 O12 . Co2 . 105.68(8) yes C8 . C13 . O14 . 111.7(3) yes C8 . C13 . H131 . 108.4 no O14 . C13 . H131 . 109.8 no C8 . C13 . H132 . 109.3 no O14 . C13 . H132 . 108.2 no H131 . C13 . H132 . 109.5 no C13 . O14 . H141 . 119.9 no C13 . O14 . H142 . 120.1 no H141 . O14 . H142 . 120.0 no Co5 . O15 . Co2 . 104.65(9) yes Co5 . O15 . C16 . 134.12(17) yes Co2 . O15 . C16 . 111.55(16) yes O15 . C16 . C17 . 107.1(2) yes O15 . C16 . H161 . 110.2 no C17 . C16 . H161 . 110.7 no O15 . C16 . H162 . 110.2 no C17 . C16 . H162 . 109.1 no H161 . C16 . H162 . 109.5 no C16 . C17 . Co2 . 78.89(14) yes C16 . C17 . C18 . 109.9(2) yes Co2 . C17 . C18 . 78.62(14) yes C16 . C17 . N19 . 104.2(2) yes Co2 . C17 . N19 . 46.52(11) yes C18 . C17 . N19 . 105.7(2) yes C16 . C17 . C20 . 111.6(2) yes Co2 . C17 . C20 . 158.4(2) yes C18 . C17 . C20 . 113.1(2) yes N19 . C17 . C20 . 111.9(2) yes C17 . C18 . O3 . 108.9(2) yes C17 . C18 . H181 . 109.4 no O3 . C18 . H181 . 110.5 no C17 . C18 . H182 . 109.7 no O3 . C18 . H182 . 108.8 no H181 . C18 . H182 . 109.5 no C17 . N19 . Co2 . 98.95(16) yes C17 . N19 . H191 . 111.7 no Co2 . N19 . H191 . 112.3 no C17 . N19 . H192 . 112.2 no Co2 . N19 . H192 . 112.0 no H191 . N19 . H192 . 109.5 no C17 . C20 . O21 . 111.3(2) yes C17 . C20 . H201 . 109.3 no O21 . C20 . H201 . 108.9 no C17 . C20 . H202 . 108.7 no O21 . C20 . H202 . 109.1 no H201 . C20 . H202 . 109.5 no C20 . O21 . H16 . 104.2 no Co5 . O22 . N23 . 126.62(18) yes O22 . N23 . O24 . 117.4(3) yes O22 . N23 . O25 . 120.0(3) yes O24 . N23 . O25 . 122.6(3) yes Co5 . O26 . H261 . 109.3 no Co5 . O26 . H262 . 109.4 no H261 . O26 . H262 . 109.5 no O28 3_655 N27 . O28 5_665 119.982(11) yes O28 3_655 N27 . O28 . 119.982(11) yes O28 5_665 N27 . O28 . 119.982(11) yes C30 . O29 . H38 . 106.9 no O29 . C30 . H301 . 109.2 no O29 . C30 . H302 . 109.7 no H301 . C30 . H302 . 109.5 no O29 . C30 . H303 . 109.5 no H301 . C30 . H303 . 109.5 no H302 . C30 . H303 . 109.5 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_site_symmetry_D _geom_hbond_atom_site_label_H _geom_hbond_site_symmetry_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_angle_DHA _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_publ_flag N9 . H91 . O21 2_667 155 1.00 2.11 3.048(2) yes N19 . H191 . O22 5_665 145 1.00 2.04 2.916(2) yes N19 . H192 . O24 6_557 151 1.00 2.09 3.001(2) yes O21 . H16 . O29 . 173 0.78 1.93 2.706(2) yes O29 . H38 . O28 . 172 0.81 1.96 2.770(2) yes O14 . H141 . O14 2_666 153 1.00 1.91 2.836(2) yes