# Supplementary Material (ESI) for Perkin Transactions II # This journal is © The Royal Society of Chemistry, 1999 # CCDC Number: 188/175 data_6-6 _audit_creation_method SHELXL _chemical_name_systematic ; [(2-Cyanoethyl-C^1^)bis(dimethylglyoximato-N,N') (isonicotinic acid-N)cobalt(III)][dicyclohexylamine] ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural '(C17 H23 Co N6 O6)(C12 H 23 N)' _chemical_formula_analytical ? _chemical_formula_sum 'C29 H46 Co N7 O6' _chemical_formula_weight 647.66 _chemical_melting_point ? _chemical_compound_source 'Synthesized' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' .3494 .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 'P21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.537(2) _cell_length_b 16.113(7) _cell_length_c 23.487(5) _cell_angle_alpha 90 _cell_angle_beta 94.814(12) _cell_angle_gamma 90 _cell_volume 6613.1(33) _cell_formula_units_Z 8 _cell_measurement_temperature 296 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 12.0 _cell_measurement_theta_max 12.5 _exptl_crystal_description plate _exptl_crystal_colour orange-red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.301 _exptl_crystal_density_method ? _exptl_crystal_F_000 2752 _exptl_absorpt_coefficient_mu 0.569 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.8609 _exptl_absorpt_correction_T_max 0.9998 _exptl_special_details ; ? ; _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Rigaku AFC-7S' _diffrn_measurement_method '\w-2\q scan' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1.0 _diffrn_reflns_number 15186 _diffrn_reflns_av_R_equivalents 0.025 _diffrn_reflns_av_sigmaI/netI 0.0908 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 27.51 _reflns_number_total 15186 _reflns_number_observed 8293 _reflns_observed_criterion >2\s(I) _computing_data_collection ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_cell_refinement ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction ; TEXSAN (Molecular Structure Corporation, 1993) ; _computing_structure_solution 'SIR-92 (Altomare, et al., 1994)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'SV (Nemoto & Ohashi, 1997)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 2628 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R- factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12558 _refine_ls_number_parameters 833 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.1423 _refine_ls_R_factor_obs 0.0573 _refine_ls_wR_factor_all 0.1693 _refine_ls_wR_factor_obs 0.1367 _refine_ls_goodness_of_fit_all 1.024 _refine_ls_goodness_of_fit_obs 1.169 _refine_ls_restrained_S_all 1.049 _refine_ls_restrained_S_obs 1.169 _refine_ls_shift/esd_max 0.007 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Co1A Co 0.667141(14) 0.31592(2) 1.148351(11) 0.03249(6) Uani 1 d . . O1A O 0.70675(9) 0.47779(9) 1.18848(6) 0.0522(4) Uani 1 d . . H1A H 0.7316(11) 0.4178(13) 1.2237(8) 0.057(6) Uiso 1 d . . O2A O 0.58114(8) 0.26977(9) 1.04562(6) 0.0454(4) Uani 1 d . . O3A O 0.75476(9) 0.36126(9) 1.25191(6) 0.0503(4) Uani 1 d . . H2A H 0.5957(16) 0.2113(17) 1.0773(12) 0.111(10) Uiso 1 d . . O4A O 0.61958(8) 0.15414(9) 1.11116(6) 0.0493(4) Uani 1 d . . O5A O 1.03095(9) 0.32239(12) 1.04465(8) 0.0765(6) Uani 1 d . . O6A O 0.97473(9) 0.22797(11) 0.98648(7) 0.0705(5) Uani 1 d . . N1A N 0.67418(9) 0.43211(10) 1.14481(7) 0.0384(4) Uani 1 d . . N2A N 0.61285(8) 0.33211(10) 1.07745(7) 0.0359(4) Uani 1 d . . N3A N 0.72296(9) 0.29840(11) 1.21967(7) 0.0398(5) Uani 1 d . . N4A N 0.65851(9) 0.19956(10) 1.15207(7) 0.0392(5) Uani 1 d . . N6A N 0.76672(8) 0.30574(9) 1.10861(6) 0.0333(4) Uani 1 d . . C1A C 0.64537(11) 0.46722(13) 1.09805(9) 0.0413(6) Uani 1 d . . C2A C 0.61068(11) 0.40669(13) 1.05693(8) 0.0379(5) Uani 1 d . . C3A C 0.73304(11) 0.22208(13) 1.23544(8) 0.0424(6) Uani 1 d . . C4A C 0.69374(12) 0.16303(13) 1.19610(9) 0.0435(6) Uani 1 d . . C5A C 0.6457(2) 0.55837(14) 1.08868(11) 0.0663(8) Uani 1 d . . H5A1 H 0.6715(2) 0.58515(14) 1.12133(11) 0.099 Uiso 1 calc R . H5A2 H 0.5939(2) 0.57819(14) 1.08332(11) 0.099 Uiso 1 calc R . H5A3 H 0.6717(2) 0.57070(14) 1.05533(11) 0.099 Uiso 1 calc R . C6A C 0.57596(13) 0.42577(15) 0.99842(9) 0.0550(7) Uani 1 d . . H6A1 H 0.55737(13) 0.37547(15) 0.98026(9) 0.083 Uiso 1 calc R . H6A2 H 0.61387(13) 0.45029(15) 0.97645(9) 0.083 Uiso 1 calc R . H6A3 H 0.53425(13) 0.46386(15) 1.00078(9) 0.083 Uiso 1 calc R . C7A C 0.78126(14) 0.1977(2) 1.28835(10) 0.0633(8) Uani 1 d . . H7A1 H 0.80133(14) 0.2466(2) 1.30754(10) 0.095 Uiso 1 calc R . H7A2 H 0.82278(14) 0.1633(2) 1.27823(10) 0.095 Uiso 1 calc R . H7A3 H 0.75061(14) 0.1674(2) 1.31325(10) 0.095 Uiso 1 calc R . C8A C 0.69054(15) 0.07171(14) 1.20414(11) 0.0633(8) Uani 1 d . . H8A1 H 0.66115(15) 0.04710(14) 1.17217(11) 0.095 Uiso 1 calc R . H8A2 H 0.66690(15) 0.05953(14) 1.23859(11) 0.095 Uiso 1 calc R . H8A3 H 0.74150(15) 0.04947(14) 1.20684(11) 0.095 Uiso 1 calc R . C9A C 0.57265(12) 0.32475(15) 1.19103(9) 0.0547(7) Uani 0.787(3) d PD 1 H9A1 H 0.58090(12) 0.29014(15) 1.22478(9) 0.082 Uiso 0.787(3) calc PR 1 H9A2 H 0.56976(12) 0.38159(15) 1.20428(9) 0.082 Uiso 0.787(3) calc PR 1 C10A C 0.4962(2) 0.3031(2) 1.16309(13) 0.0575(9) Uani 0.787(3) d PD 1 H10A H 0.5016(2) 0.2540(2) 1.13991(13) 0.086 Uiso 0.787(3) calc PR 1 H10B H 0.4631(2) 0.2887(2) 1.19264(13) 0.086 Uiso 0.787(3) calc PR 1 C11A C 0.4584(2) 0.3669(2) 1.1272(2) 0.0800(12) Uani 0.787(3) d PD 1 N5A N 0.4265(2) 0.4158(3) 1.0992(2) 0.1259(12) Uani 0.787(3) d PD 1 C9E C 0.57265(12) 0.32475(15) 1.19103(9) 0.0547(7) Uani 0.213(3) d PD 2 H9E1 H 0.5414(3) 0.2770(4) 1.1794(2) 0.082 Uiso 0.213(3) calc PR 2 H9E2 H 0.5896(3) 0.3162(4) 1.2310(2) 0.082 Uiso 0.213(3) calc PR 2 C10E C 0.5201(3) 0.3961(4) 1.1896(2) 0.0575(9) Uani 0.213(3) d PD 2 H10I H 0.4832(3) 0.3883(4) 1.2176(2) 0.086 Uiso 0.213(3) calc PR 2 H10J H 0.5487(3) 0.4464(4) 1.1992(2) 0.086 Uiso 0.213(3) calc PR 2 C11E C 0.4798(4) 0.4046(10) 1.1325(3) 0.0800(12) Uani 0.213(3) d PD 2 N5E N 0.4379(5) 0.4089(11) 1.0945(3) 0.1259(12) Uani 0.213(3) d PD 2 C12A C 0.83043(11) 0.34704(13) 1.12704(9) 0.0423(6) Uani 1 d . . H12A H 0.82920(11) 0.38136(13) 1.15878(9) 0.056(6) Uiso 1 calc R . C13A C 0.89766(11) 0.34076(13) 1.10091(9) 0.0460(6) Uani 1 d . . H13A H 0.94034(11) 0.37095(13) 1.11500(9) 0.048(6) Uiso 1 calc R . C14A C 0.90212(11) 0.29016(12) 1.05411(8) 0.0375(5) Uani 1 d . . C15A C 0.83600(11) 0.24830(13) 1.03453(8) 0.0411(6) Uani 1 d . . H15A H 0.83592(11) 0.21401(13) 1.00267(8) 0.062 Uiso 1 calc R . C16A C 0.77073(11) 0.25751(12) 1.06219(8) 0.0385(5) Uani 1 d . . H16A H 0.72701(11) 0.22899(12) 1.04817(8) 0.058 Uiso 1 calc R . C17A C 0.97566(12) 0.27926(14) 1.02588(9) 0.0482(6) Uani 1 d . . Co1B Co 0.595546(15) 0.14726(2) 0.848228(11) 0.03556(7) Uani 1 d . . O1B O 0.68703(8) 0.17612(10) 0.95203(6) 0.0533(5) Uani 1 d . . H1B H 0.6752(13) 0.2442(15) 0.9217(10) 0.080 Uiso 1 d . . O2B O 0.53439(9) -0.00632(9) 0.80513(7) 0.0612(5) Uani 1 d . . O3B O 0.65769(9) 0.30005(9) 0.89153(6) 0.0539(5) Uani 1 d . . H2B H 0.5238(13) 0.0538(15) 0.7736(10) 0.081 Uiso 1 d . . O4B O 0.50789(9) 0.11740(10) 0.74282(6) 0.0593(5) Uani 1 d . . O5B O 0.23304(8) 0.17549(11) 0.95224(8) 0.0710(6) Uani 1 d . . O6B O 0.29409(9) 0.26990(12) 1.00695(8) 0.0759(6) Uani 1 d . . N1B N 0.64698(9) 0.12012(11) 0.91944(7) 0.0415(5) Uani 1 d . . N2B N 0.57469(9) 0.03248(10) 0.84873(7) 0.0435(5) Uani 1 d . . N3B N 0.61504(9) 0.26161(10) 0.84905(7) 0.0417(5) Uani 1 d . . N4B N 0.54274(9) 0.17421(11) 0.77763(7) 0.0437(5) Uani 1 d . . N5B N 0.87717(15) 0.1102(2) 0.77598(14) 0.1245(12) Uani 1 d . . N6B N 0.49675(9) 0.16759(10) 0.88707(7) 0.0356(4) Uani 1 d . . C1B C 0.63934(13) 0.04485(15) 0.93707(10) 0.0528(7) Uani 1 d . . C2B C 0.59542(13) -0.00685(14) 0.89509(10) 0.0513(7) Uani 1 d . . C3B C 0.58069(13) 0.30496(14) 0.80791(10) 0.0509(7) Uani 1 d . . C4B C 0.53797(13) 0.25272(14) 0.76551(9) 0.0495(6) Uani 1 d . . C5B C 0.6722(2) 0.0150(2) 0.99383(12) 0.0904(11) Uani 1 d . . H5B1 H 0.6986(2) 0.0598(2) 1.01397(12) 0.136 Uiso 1 calc R . H5B2 H 0.7074(2) -0.0294(2) 0.98869(12) 0.136 Uiso 1 calc R . H5B2 H 0.6317(2) -0.0046(2) 1.01546(12) 0.136 Uiso 1 calc R . C6B C 0.5745(2) -0.0959(2) 0.90492(13) 0.0842(10) Uani 1 d . . H6B1 H 0.5457(2) -0.1171(2) 0.87151(13) 0.126 Uiso 1 calc R . H6B2 H 0.5442(2) -0.0993(2) 0.93702(13) 0.126 Uiso 1 calc R . H6B2 H 0.6203(2) -0.1281(2) 0.91250(13) 0.126 Uiso 1 calc R . C7B C 0.5834(2) 0.3973(2) 0.80544(12) 0.0795(10) Uani 1 d . . H7B1 H 0.6149(2) 0.4180(2) 0.83775(12) 0.119 Uiso 1 calc R . H7B2 H 0.5326(2) 0.4192(2) 0.80613(12) 0.119 Uiso 1 calc R . H7B2 H 0.6044(2) 0.4143(2) 0.77085(12) 0.119 Uiso 1 calc R . C8B C 0.4915(2) 0.2844(2) 0.71393(11) 0.0777(9) Uani 1 d . . H8B1 H 0.4689(2) 0.2385(2) 0.69262(11) 0.116 Uiso 1 calc R . H8B2 H 0.5239(2) 0.3149(2) 0.69042(11) 0.116 Uiso 1 calc R . H8B2 H 0.4519(2) 0.3202(2) 0.72556(11) 0.116 Uiso 1 calc R . C9B C 0.68867(12) 0.12842(15) 0.80624(10) 0.0528(7) Uani 1 d . . H9B1 H 0.68707(12) 0.07175(15) 0.79225(10) 0.089(9) Uiso 1 calc R . H9B2 H 0.68538(12) 0.16460(15) 0.77312(10) 0.089(9) Uiso 1 calc R . C10B C 0.76533(14) 0.1421(2) 0.83861(12) 0.0912(11) Uani 1 d . . H10C H 0.76848(14) 0.1989(2) 0.85221(12) 0.137 Uiso 1 calc R . H10D H 0.76999(14) 0.1058(2) 0.87167(12) 0.137 Uiso 1 calc R . C11B C 0.8289(2) 0.1259(2) 0.80335(13) 0.0848(10) Uani 1 d . . C12B C 0.49737(11) 0.21516(13) 0.93385(8) 0.0405(6) Uani 1 d . . H12B H 0.54368(11) 0.23756(13) 0.94877(8) 0.061 Uiso 1 calc R . C13B C 0.43223(11) 0.23243(13) 0.96093(8) 0.0411(6) Uani 1 d . . H13B H 0.43513(11) 0.26647(13) 0.99302(8) 0.062 Uiso 1 calc R . C14B C 0.36281(10) 0.19907(12) 0.94028(8) 0.0360(5) Uani 1 d . . C15B C 0.36265(12) 0.14966(14) 0.89223(9) 0.0478(6) Uani 1 d . . H14B H 0.31722(12) 0.12554(14) 0.87708(9) 0.072 Uiso 1 calc R . C16B C 0.42885(11) 0.13595(14) 0.86678(9) 0.0470(6) Uani 1 d . . H16B H 0.42684(11) 0.10333(14) 0.83402(9) 0.066(7) Uiso 1 calc R . C17B C 0.29029(11) 0.21686(13) 0.96900(9) 0.0443(6) Uani 1 d . . N1C N 0.68538(10) 0.18250(11) 0.57688(7) 0.0468(5) Uani 1 d . . H1N1 H 0.71646(10) 0.20090(11) 0.55100(7) 0.060(7) Uiso 1 calc R . H1N2 H 0.63754(10) 0.18213(11) 0.55969(7) 0.038(5) Uiso 1 calc R . C1C C 0.68759(13) 0.24455(15) 0.62431(10) 0.0573(7) Uani 1 d . . H1C H 0.65034(13) 0.22795(15) 0.65101(10) 0.067(7) Uiso 1 calc R . C2C C 0.6640(2) 0.32810(15) 0.59918(12) 0.0736(9) Uani 1 d . . H2C1 H 0.6130(2) 0.32405(15) 0.58002(12) 0.060(7) Uiso 1 calc R . H2C2 H 0.6988(2) 0.34390(15) 0.57103(12) 0.081(8) Uiso 1 calc R . C3C C 0.6649(2) 0.3942(2) 0.64527(14) 0.1012(11) Uani 1 d . . H3C1 H 0.6535(2) 0.4477(2) 0.62773(14) 0.152 Uiso 1 calc R . H3C2 H 0.6256(2) 0.3819(2) 0.67071(14) 0.152 Uiso 1 calc R . C4C C 0.7415(2) 0.3981(2) 0.67921(15) 0.1039(12) Uani 1 d . . H4C1 H 0.7387(2) 0.4372(2) 0.71035(15) 0.087(8) Uiso 1 calc R . H4C2 H 0.7794(2) 0.4185(2) 0.65484(15) 0.095(9) Uiso 1 calc R . C5C C 0.7671(2) 0.3141(2) 0.70351(14) 0.1052(13) Uani 1 d . . H5C1 H 0.7333(2) 0.2971(2) 0.73202(14) 0.158 Uiso 1 calc R . H5C2 H 0.8185(2) 0.3188(2) 0.72206(14) 0.158 Uiso 1 calc R . C6C C 0.7661(2) 0.2487(2) 0.65664(12) 0.0768(9) Uani 1 d . . H6C1 H 0.8041(2) 0.2624(2) 0.63041(12) 0.084(8) Uiso 1 calc R . H6C2 H 0.7790(2) 0.1950(2) 0.67342(12) 0.091(9) Uiso 1 calc R . C7C C 0.70720(12) 0.09433(14) 0.59101(9) 0.0499(6) Uani 1 d . . H7C H 0.76068(12) 0.09344(14) 0.60690(9) 0.072(7) Uiso 1 calc R . C8C C 0.70064(15) 0.0435(2) 0.53651(11) 0.0640(8) Uani 1 d . . H8C1 H 0.64854(15) 0.0464(2) 0.51913(11) 0.072(7) Uiso 1 calc R . H8C2 H 0.73412(15) 0.0667(2) 0.50978(11) 0.087(8) Uiso 1 calc R . C9C C 0.7219(2) -0.0465(2) 0.54802(14) 0.0857(10) Uani 1 d . . H9C1 H 0.7148(2) -0.0779(2) 0.51271(14) 0.087(9) Uiso 1 calc R . H9C2 H 0.7754(2) -0.0501(2) 0.56203(14) 0.096(9) Uiso 1 calc R . C10C C 0.6735(2) -0.0834(2) 0.5912(2) 0.1001(13) Uani 1 d . . H10C H 0.6900(2) -0.1399(2) 0.5997(2) 0.088(9) Uiso 1 calc R . H10D H 0.6205(2) -0.0852(2) 0.5756(2) 0.079(8) Uiso 1 calc R . C11C C 0.6796(2) -0.0331(2) 0.64554(13) 0.0922(11) Uani 1 d . . H11C H 0.7317(2) -0.0361(2) 0.66299(13) 0.138 Uiso 1 calc R . H11D H 0.6462(2) -0.0568(2) 0.67210(13) 0.138 Uiso 1 calc R . C12C C 0.65802(15) 0.0578(2) 0.63488(10) 0.0640(8) Uani 1 d . . H12C H 0.60443(15) 0.0618(2) 0.62110(10) 0.072(7) Uiso 1 calc R . H12D H 0.66566(15) 0.0887(2) 0.67032(10) 0.086(8) Uiso 1 calc R . N1D N 0.58385(9) 0.30325(10) 0.41575(7) 0.0386(5) Uani 1 d . . H1N3 H 0.63054(9) 0.30606(10) 0.43475(7) 0.058 Uiso 1 calc R . H1N4 H 0.55055(9) 0.29022(10) 0.44149(7) 0.058 Uiso 1 calc R . C1D C 0.58469(12) 0.23296(13) 0.37438(9) 0.0427(6) Uani 1 d . . H1D H 0.62141(12) 0.24633(13) 0.34650(9) 0.064 Uiso 1 calc R . C2D C 0.61338(14) 0.15746(13) 0.40731(10) 0.0534(7) Uani 1 d . . H2D1 H 0.58029(14) 0.14644(13) 0.43752(10) 0.062(7) Uiso 1 calc R . H2D2 H 0.66439(14) 0.16841(13) 0.42497(10) 0.052(6) Uiso 1 calc R . C3D C 0.61571(15) 0.08056(15) 0.36893(11) 0.0655(8) Uani 1 d . . H3D1 H 0.65404(15) 0.08838(15) 0.34194(11) 0.064(7) Uiso 1 calc R . H3D2 H 0.63013(15) 0.03243(15) 0.39220(11) 0.067(7) Uiso 1 calc R . C4D C 0.5395(2) 0.0656(2) 0.33707(12) 0.0791(10) Uani 1 d . . H4D1 H 0.5026(2) 0.0508(2) 0.36387(12) 0.119 Uiso 1 calc R . H4D2 H 0.5435(2) 0.0195(2) 0.31094(12) 0.119 Uiso 1 calc R . C5D C 0.5117(2) 0.1423(2) 0.30361(12) 0.0779(9) Uani 1 d . . H5D1 H 0.4614(2) 0.1313(2) 0.28468(12) 0.082(8) Uiso 1 calc R . H5D2 H 0.5462(2) 0.1539(2) 0.27440(12) 0.086(9) Uiso 1 calc R . C6D C 0.50741(13) 0.21813(14) 0.34211(10) 0.0567(7) Uani 1 d . . H6D1 H 0.49262(13) 0.26645(14) 0.31915(10) 0.085 Uiso 1 calc R . H6D2 H 0.46908(13) 0.20922(14) 0.36895(10) 0.085 Uiso 1 calc R . C7D C 0.56389(12) 0.38858(13) 0.39344(9) 0.0439(6) Uani 1 d . . H7D H 0.51014(12) 0.38904(13) 0.37818(9) 0.051(6) Uiso 1 calc R . C8D C 0.5740(2) 0.44890(14) 0.44382(10) 0.0606(7) Uani 1 d . . H8D1 H 0.5387(2) 0.43405(14) 0.47181(10) 0.091 Uiso 1 calc R . H8D2 H 0.6256(2) 0.44381(14) 0.46191(10) 0.091 Uiso 1 calc R . C9D C 0.5600(2) 0.5376(2) 0.42562(12) 0.0771(9) Uani 1 d . . H9D1 H 0.5702(2) 0.5739(2) 0.45833(12) 0.077(8) Uiso 1 calc R . H9D2 H 0.5068(2) 0.5444(2) 0.41157(12) 0.099(9) Uiso 1 calc R . C10D C 0.6106(2) 0.5620(2) 0.37936(11) 0.0734(9) Uani 1 d . . H10E H 0.6639(2) 0.5596(2) 0.39416(11) 0.110 Uiso 1 calc R . H10F H 0.5992(2) 0.6185(2) 0.36718(11) 0.110 Uiso 1 calc R . C11D C 0.5970(2) 0.5035(2) 0.32882(11) 0.0735(9) Uani 1 d . . H11E H 0.5444(2) 0.5083(2) 0.31296(11) 0.081(8) Uiso 1 calc R . H11F H 0.6299(2) 0.5192(2) 0.29938(11) 0.086(9) Uiso 1 calc R . C12D C 0.61338(14) 0.41418(14) 0.34646(9) 0.0560(7) Uani 1 d . . H12E H 0.60314(14) 0.37802(14) 0.31369(9) 0.084 Uiso 1 calc R . H12F H 0.66695(14) 0.40843(14) 0.35991(9) 0.084 Uiso 1 calc R . 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 Co1A 0.03243(12) 0.03515(13) 0.02996(12) -0.00190(12) 0.00302(10) -0.00182(11) O1A 0.0638(9) 0.0427(8) 0.0484(8) -0.0124(7) -0.0040(8) -0.0059(7) O2A 0.0439(7) 0.0484(8) 0.0419(8) -0.0134(7) -0.0088(6) -0.0035(7) O3A 0.0576(8) 0.0571(9) 0.0348(7) -0.0094(7) -0.0052(7) -0.0079(8) O4A 0.0555(8) 0.0423(8) 0.0485(8) -0.0085(7) -0.0055(7) -0.0134(7) O5A 0.0341(8) 0.0998(14) 0.0979(13) -0.0222(11) 0.0183(8) -0.0111(9) O6A 0.0575(9) 0.0768(11) 0.0825(11) -0.0209(10) 0.0381(8) -0.0063(9) N1A 0.0388(9) 0.0372(9) 0.0392(9) -0.0076(8) 0.0028(7) -0.0020(7) N2A 0.0307(8) 0.0422(9) 0.0342(8) -0.0054(7) 0.0000(7) 0.0018(7) N3A 0.0402(9) 0.0473(10) 0.0322(8) -0.0010(8) 0.0047(7) -0.0027(8) N4A 0.0373(8) 0.0413(9) 0.0393(9) -0.0003(8) 0.0042(7) -0.0058(7) N6A 0.0325(8) 0.0322(8) 0.0352(8) -0.0002(7) 0.0035(7) -0.0019(7) C1A 0.0386(10) 0.0394(11) 0.0459(11) 0.0004(10) 0.0031(9) 0.0050(9) C2A 0.0337(10) 0.0471(11) 0.0331(10) 0.0013(9) 0.0038(8) 0.0059(9) C3A 0.0407(11) 0.0494(12) 0.0376(11) 0.0050(10) 0.0071(9) 0.0022(10) C4A 0.0455(11) 0.0425(12) 0.0430(11) 0.0068(9) 0.0058(10) 0.0005(9) C5A 0.084(2) 0.0446(13) 0.068(2) 0.0053(13) -0.0029(14) 0.0054(13) C6A 0.0597(13) 0.0634(14) 0.0409(12) 0.0042(11) -0.0026(11) 0.0139(12) C7A 0.0618(14) 0.075(2) 0.0501(13) 0.0153(13) -0.0102(12) -0.0028(13) C8A 0.080(2) 0.0444(13) 0.065(2) 0.0096(12) 0.0051(14) 0.0019(13) C9A 0.0448(12) 0.073(2) 0.0484(12) 0.0055(12) 0.0149(10) 0.0049(11) C10A 0.0481(15) 0.074(2) 0.051(2) 0.005(2) 0.0125(13) -0.0023(15) C11A 0.052(2) 0.105(3) 0.087(2) 0.031(2) 0.024(2) 0.011(2) N5A 0.083(2) 0.163(3) 0.135(2) 0.069(2) 0.030(2) 0.048(2) C9E 0.0448(12) 0.073(2) 0.0484(12) 0.0055(12) 0.0149(10) 0.0049(11) C10E 0.0481(15) 0.074(2) 0.051(2) 0.005(2) 0.0125(13) -0.0023(15) C11E 0.052(2) 0.105(3) 0.087(2) 0.031(2) 0.024(2) 0.011(2) N5E 0.083(2) 0.163(3) 0.135(2) 0.069(2) 0.030(2) 0.048(2) C12A 0.0384(10) 0.0474(11) 0.0410(11) -0.0123(10) 0.0040(9) -0.0032(9) C13A 0.0319(10) 0.0539(13) 0.0521(12) -0.0062(11) 0.0031(9) -0.0081(10) C14A 0.0332(9) 0.0384(10) 0.0418(11) 0.0068(9) 0.0084(8) 0.0054(8) C15A 0.0405(10) 0.0462(11) 0.0371(10) -0.0089(9) 0.0062(9) -0.0002(9) C16A 0.0346(10) 0.0445(11) 0.0365(10) -0.0073(9) 0.0034(8) -0.0057(9) C17A 0.0374(11) 0.0549(13) 0.0542(13) 0.0074(11) 0.0146(10) 0.0037(10) Co1B 0.03624(13) 0.03669(13) 0.03403(13) -0.00516(12) 0.00462(11) -0.00232(12) O1B 0.0481(8) 0.0629(9) 0.0468(8) -0.0137(8) -0.0091(7) -0.0011(8) O2B 0.0699(10) 0.0507(9) 0.0623(10) -0.0218(8) 0.0003(8) -0.0132(8) O3B 0.0566(9) 0.0470(8) 0.0575(9) -0.0173(7) 0.0010(8) -0.0133(7) O4B 0.0678(10) 0.0663(10) 0.0417(8) -0.0137(8) -0.0071(8) -0.0096(9) O5B 0.0323(8) 0.0823(12) 0.0985(13) -0.0192(11) 0.0064(8) -0.0019(8) O6B 0.0530(9) 0.0930(13) 0.0862(11) -0.0352(10) 0.0326(8) -0.0066(9) N1B 0.0366(8) 0.0475(10) 0.0402(9) -0.0039(8) 0.0028(7) 0.0063(8) N2B 0.0443(9) 0.0382(9) 0.0486(10) -0.0084(8) 0.0082(8) -0.0022(8) N3B 0.0433(9) 0.0386(9) 0.0438(9) -0.0078(8) 0.0060(8) -0.0055(8) N4B 0.0423(9) 0.0528(10) 0.0359(9) -0.0048(8) 0.0030(8) -0.0053(8) N5B 0.076(2) 0.156(3) 0.148(2) -0.022(2) 0.052(2) -0.003(2) N6B 0.0350(8) 0.0381(9) 0.0335(8) -0.0056(7) 0.0023(7) -0.0002(7) C1B 0.0558(13) 0.0546(13) 0.0491(12) 0.0107(11) 0.0116(11) 0.0099(11) C2B 0.0481(12) 0.0412(12) 0.0666(14) 0.0032(11) 0.0167(11) 0.0016(10) C3B 0.0565(13) 0.0426(12) 0.0553(13) 0.0029(11) 0.0146(11) -0.0028(10) C4B 0.0538(13) 0.0521(13) 0.0424(12) 0.0060(11) 0.0044(10) 0.0045(11) C5B 0.108(2) 0.083(2) 0.076(2) 0.020(2) -0.019(2) 0.017(2) C6B 0.086(2) 0.056(2) 0.112(2) 0.018(2) 0.017(2) -0.0071(15) C7B 0.110(2) 0.0439(14) 0.084(2) 0.0039(14) 0.005(2) -0.0011(15) C8B 0.086(2) 0.086(2) 0.059(2) 0.0182(15) -0.0107(15) 0.004(2) C9B 0.0497(12) 0.0539(13) 0.0575(13) -0.0104(11) 0.0206(10) -0.0010(11) C10B 0.0423(13) 0.154(3) 0.079(2) -0.033(2) 0.0162(13) 0.000(2) C11B 0.0519(14) 0.111(2) 0.094(2) -0.008(2) 0.0258(14) -0.003(2) C12B 0.0359(10) 0.0478(11) 0.0383(11) -0.0089(9) 0.0058(9) -0.0037(9) C13B 0.0382(10) 0.0478(12) 0.0374(10) -0.0092(9) 0.0039(9) -0.0025(9) C14B 0.0327(9) 0.0381(10) 0.0369(10) 0.0049(9) 0.0020(8) 0.0033(8) C15B 0.0332(10) 0.0578(13) 0.0519(12) -0.0090(11) 0.0004(10) -0.0060(10) C16B 0.0392(11) 0.0547(13) 0.0471(12) -0.0183(10) 0.0032(10) -0.0042(10) C17B 0.0319(10) 0.0476(12) 0.0542(12) 0.0054(11) 0.0089(9) 0.0082(9) N1C 0.0378(9) 0.0532(10) 0.0506(10) 0.0043(9) 0.0115(8) -0.0043(8) C1C 0.0565(13) 0.0564(14) 0.0617(14) -0.0047(12) 0.0205(11) -0.0132(12) C2C 0.076(2) 0.054(2) 0.094(2) -0.0002(15) 0.025(2) -0.0030(13) C3C 0.112(2) 0.072(2) 0.126(2) -0.028(2) 0.051(2) -0.018(2) C4C 0.124(2) 0.081(2) 0.113(2) -0.032(2) 0.044(2) -0.041(2) C5C 0.131(3) 0.090(2) 0.091(2) -0.019(2) -0.007(2) -0.036(2) C6C 0.076(2) 0.077(2) 0.076(2) -0.001(2) 0.001(2) -0.022(2) C7C 0.0414(11) 0.0531(13) 0.0547(13) 0.0107(11) 0.0012(10) 0.0011(10) C8C 0.0596(14) 0.065(2) 0.068(2) 0.0011(14) 0.0115(13) 0.0057(13) C9C 0.086(2) 0.059(2) 0.114(2) 0.001(2) 0.025(2) 0.013(2) C10C 0.083(2) 0.051(2) 0.167(3) 0.020(2) 0.012(2) 0.006(2) C11C 0.084(2) 0.080(2) 0.111(2) 0.051(2) 0.000(2) -0.007(2) C12C 0.073(2) 0.065(2) 0.0549(14) 0.0151(13) 0.0099(13) -0.0077(13) N1D 0.0335(8) 0.0438(9) 0.0394(9) 0.0001(8) 0.0080(7) 0.0021(7) C1D 0.0456(11) 0.0426(11) 0.0408(11) -0.0038(10) 0.0088(9) -0.0028(10) C2D 0.0554(13) 0.0436(12) 0.0615(14) -0.0021(11) 0.0067(12) 0.0006(11) C3D 0.077(2) 0.0469(13) 0.073(2) -0.0128(13) 0.0135(14) -0.0009(13) C4D 0.104(2) 0.0503(15) 0.083(2) -0.0184(14) 0.005(2) -0.0180(15) C5D 0.098(2) 0.067(2) 0.066(2) -0.0139(14) -0.008(2) -0.020(2) C6D 0.0615(14) 0.0514(13) 0.0553(14) -0.0017(12) -0.0067(12) -0.0051(12) C7D 0.0408(11) 0.0427(11) 0.0487(12) 0.0028(10) 0.0060(10) 0.0028(10) C8D 0.085(2) 0.0499(13) 0.0501(13) -0.0071(11) 0.0220(12) 0.0054(13) C9D 0.098(2) 0.0550(15) 0.079(2) -0.0110(15) 0.010(2) 0.0152(15) C10D 0.104(2) 0.0436(14) 0.071(2) 0.0044(13) -0.004(2) -0.0017(14) C11D 0.102(2) 0.060(2) 0.057(2) 0.0152(13) 0.001(2) -0.001(2) C12D 0.075(2) 0.0517(13) 0.0426(12) 0.0069(11) 0.0119(12) 0.0048(12) _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 Co1A N2A 1.866(2) . ? Co1A N1A 1.879(2) . ? Co1A N4A 1.884(2) . ? Co1A N3A 1.889(2) . ? Co1A C9E 2.012(2) . ? Co1A C9A 2.012(2) . ? Co1A N6A 2.055(2) . ? O1A N1A 1.350(2) . ? O2A N2A 1.344(2) . ? O3A N3A 1.356(2) . ? O4A N4A 1.347(2) . ? O5A C17A 1.243(3) . ? O6A C17A 1.240(3) . ? N1A C1A 1.299(2) . ? N2A C2A 1.294(3) . ? N3A C3A 1.292(3) . ? N4A C4A 1.300(3) . ? N6A C12A 1.341(2) . ? N6A C16A 1.345(2) . ? C1A C2A 1.468(3) . ? C1A C5A 1.485(3) . ? C2A C6A 1.488(3) . ? C3A C4A 1.459(3) . ? C3A C7A 1.496(3) . ? C4A C8A 1.485(3) . ? C9A C10A 1.484(3) . ? C10A C11A 1.453(5) . ? C11A N5A 1.142(5) . ? C9E C10E 1.472(6) . ? C10E C11E 1.467(6) . ? C11E N5E 1.109(7) . ? C12A C13A 1.378(3) . ? C13A C14A 1.376(3) . ? C14A C15A 1.386(3) . ? C14A C17A 1.509(3) . ? C15A C16A 1.371(3) . ? Co1B N3B 1.874(2) . ? Co1B N4B 1.881(2) . ? Co1B N1B 1.884(2) . ? Co1B N2B 1.885(2) . ? Co1B C9B 2.001(2) . ? Co1B N6B 2.051(2) . ? O1B N1B 1.343(2) . ? O2B N2B 1.348(2) . ? O3B N3B 1.346(2) . ? O4B N4B 1.340(2) . ? O5B C17B 1.241(3) . ? O6B C17B 1.233(3) . ? N1B C1B 1.292(3) . ? N2B C2B 1.286(3) . ? N3B C3B 1.299(3) . ? N4B C4B 1.298(3) . ? N5B C11B 1.134(4) . ? N6B C12B 1.339(2) . ? N6B C16B 1.345(2) . ? C1B C2B 1.460(3) . ? C1B C5B 1.487(3) . ? C2B C6B 1.503(3) . ? C3B C4B 1.461(3) . ? C3B C7B 1.490(3) . ? C4B C8B 1.492(3) . ? C9B C10B 1.504(3) . ? C10B C11B 1.466(4) . ? C12B C13B 1.382(3) . ? C13B C14B 1.381(3) . ? C14B C15B 1.381(3) . ? C14B C17B 1.516(3) . ? C15B C16B 1.368(3) . ? N1C C1C 1.495(3) . ? N1C C7C 1.501(3) . ? C1C C2C 1.514(3) . ? C1C C6C 1.516(3) . ? C2C C3C 1.517(4) . ? C3C C4C 1.504(4) . ? C4C C5C 1.522(4) . ? C5C C6C 1.522(4) . ? C7C C8C 1.516(3) . ? C7C C12C 1.517(3) . ? C8C C9C 1.516(4) . ? C9C C10C 1.500(4) . ? C10C C11C 1.507(4) . ? C11C C12C 1.528(4) . ? N1D C1D 1.493(3) . ? N1D C7D 1.502(3) . ? C1D C2D 1.505(3) . ? C1D C6D 1.515(3) . ? C2D C3D 1.535(3) . ? C3D C4D 1.495(4) . ? C4D C5D 1.522(4) . ? C5D C6D 1.526(3) . ? C7D C12D 1.517(3) . ? C7D C8D 1.530(3) . ? C8D C9D 1.506(3) . ? C9D C10D 1.511(4) . ? C10D C11D 1.519(4) . ? C11D C12D 1.519(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2A Co1A N1A 81.47(7) . . ? N2A Co1A N4A 98.26(7) . . ? N1A Co1A N4A 179.14(7) . . ? N2A Co1A N3A 179.20(7) . . ? N1A Co1A N3A 99.04(7) . . ? N4A Co1A N3A 81.25(7) . . ? N2A Co1A C9E 93.15(8) . . ? N1A Co1A C9E 90.66(9) . . ? N4A Co1A C9E 88.54(9) . . ? N3A Co1A C9E 87.47(8) . . ? N2A Co1A C9A 93.15(8) . . ? N1A Co1A C9A 90.66(9) . . ? N4A Co1A C9A 88.54(9) . . ? N3A Co1A C9A 87.47(8) . . ? N2A Co1A N6A 89.72(6) . . ? N1A Co1A N6A 89.88(7) . . ? N4A Co1A N6A 90.93(7) . . ? N3A Co1A N6A 89.66(7) . . ? C9E Co1A N6A 177.13(7) . . ? C9A Co1A N6A 177.13(7) . . ? C1A N1A O1A 121.0(2) . . ? C1A N1A Co1A 116.68(13) . . ? O1A N1A Co1A 122.34(12) . . ? C2A N2A O2A 119.3(2) . . ? C2A N2A Co1A 117.33(13) . . ? O2A N2A Co1A 123.23(12) . . ? C3A N3A O3A 120.7(2) . . ? C3A N3A Co1A 116.41(14) . . ? O3A N3A Co1A 122.80(13) . . ? C4A N4A O4A 120.0(2) . . ? C4A N4A Co1A 116.92(14) . . ? O4A N4A Co1A 123.06(12) . . ? C12A N6A C16A 116.7(2) . . ? C12A N6A Co1A 122.06(13) . . ? C16A N6A Co1A 121.23(12) . . ? N1A C1A C2A 112.2(2) . . ? N1A C1A C5A 123.4(2) . . ? C2A C1A C5A 124.5(2) . . ? N2A C2A C1A 112.0(2) . . ? N2A C2A C6A 122.2(2) . . ? C1A C2A C6A 125.8(2) . . ? N3A C3A C4A 113.2(2) . . ? N3A C3A C7A 122.9(2) . . ? C4A C3A C7A 124.0(2) . . ? N4A C4A C3A 112.1(2) . . ? N4A C4A C8A 121.9(2) . . ? C3A C4A C8A 125.9(2) . . ? C10A C9A Co1A 120.9(2) . . ? C11A C10A C9A 116.2(3) . . ? N5A C11A C10A 177.8(4) . . ? C10E C9E Co1A 125.7(3) . . ? C11E C10E C9E 110.3(7) . . ? N5E C11E C10E 167.3(9) . . ? N6A C12A C13A 122.7(2) . . ? C14A C13A C12A 120.5(2) . . ? C13A C14A C15A 116.8(2) . . ? C13A C14A C17A 121.9(2) . . ? C15A C14A C17A 121.3(2) . . ? C16A C15A C14A 119.9(2) . . ? N6A C16A C15A 123.3(2) . . ? O6A C17A O5A 126.8(2) . . ? O6A C17A C14A 116.6(2) . . ? O5A C17A C14A 116.7(2) . . ? N3B Co1B N4B 81.83(7) . . ? N3B Co1B N1B 98.38(7) . . ? N4B Co1B N1B 179.12(7) . . ? N3B Co1B N2B 178.79(8) . . ? N4B Co1B N2B 98.66(7) . . ? N1B Co1B N2B 81.11(7) . . ? N3B Co1B C9B 89.91(9) . . ? N4B Co1B C9B 87.84(8) . . ? N1B Co1B C9B 93.01(8) . . ? N2B Co1B C9B 91.21(9) . . ? N3B Co1B N6B 89.91(7) . . ? N4B Co1B N6B 89.05(7) . . ? N1B Co1B N6B 90.09(7) . . ? N2B Co1B N6B 88.99(7) . . ? C9B Co1B N6B 176.88(8) . . ? C1B N1B O1B 120.7(2) . . ? C1B N1B Co1B 116.59(14) . . ? O1B N1B Co1B 122.60(13) . . ? C2B N2B O2B 120.5(2) . . ? C2B N2B Co1B 116.59(15) . . ? O2B N2B Co1B 122.66(13) . . ? C3B N3B O3B 119.9(2) . . ? C3B N3B Co1B 116.63(14) . . ? O3B N3B Co1B 123.33(13) . . ? C4B N4B O4B 121.0(2) . . ? C4B N4B Co1B 115.87(14) . . ? O4B N4B Co1B 123.07(13) . . ? C12B N6B C16B 117.0(2) . . ? C12B N6B Co1B 120.50(13) . . ? C16B N6B Co1B 122.51(13) . . ? N1B C1B C2B 112.5(2) . . ? N1B C1B C5B 123.2(2) . . ? C2B C1B C5B 124.3(2) . . ? N2B C2B C1B 112.7(2) . . ? N2B C2B C6B 123.0(2) . . ? C1B C2B C6B 124.2(2) . . ? N3B C3B C4B 112.1(2) . . ? N3B C3B C7B 123.5(2) . . ? C4B C3B C7B 124.4(2) . . ? N4B C4B C3B 113.1(2) . . ? N4B C4B C8B 122.2(2) . . ? C3B C4B C8B 124.7(2) . . ? C10B C9B Co1B 117.4(2) . . ? C11B C10B C9B 112.2(2) . . ? N5B C11B C10B 177.2(4) . . ? N6B C12B C13B 122.9(2) . . ? C14B C13B C12B 119.9(2) . . ? C13B C14B C15B 116.9(2) . . ? C13B C14B C17B 121.2(2) . . ? C15B C14B C17B 121.9(2) . . ? C16B C15B C14B 120.4(2) . . ? N6B C16B C15B 122.9(2) . . ? O6B C17B O5B 126.5(2) . . ? O6B C17B C14B 117.2(2) . . ? O5B C17B C14B 116.3(2) . . ? C1C N1C C7C 118.6(2) . . ? N1C C1C C2C 108.4(2) . . ? N1C C1C C6C 111.6(2) . . ? C2C C1C C6C 111.3(2) . . ? C1C C2C C3C 111.1(2) . . ? C4C C3C C2C 111.3(3) . . ? C3C C4C C5C 112.5(3) . . ? C4C C5C C6C 111.0(3) . . ? C1C C6C C5C 110.4(2) . . ? N1C C7C C8C 109.0(2) . . ? N1C C7C C12C 111.6(2) . . ? C8C C7C C12C 110.9(2) . . ? C9C C8C C7C 111.5(2) . . ? C10C C9C C8C 110.8(2) . . ? C9C C10C C11C 110.8(3) . . ? C10C C11C C12C 112.2(2) . . ? C7C C12C C11C 109.6(2) . . ? C1D N1D C7D 118.8(2) . . ? N1D C1D C2D 107.4(2) . . ? N1D C1D C6D 112.8(2) . . ? C2D C1D C6D 112.1(2) . . ? C1D C2D C3D 112.0(2) . . ? C4D C3D C2D 111.0(2) . . ? C3D C4D C5D 111.2(2) . . ? C4D C5D C6D 111.9(2) . . ? C1D C6D C5D 109.6(2) . . ? N1D C7D C12D 111.8(2) . . ? N1D C7D C8D 107.6(2) . . ? C12D C7D C8D 110.7(2) . . ? C9D C8D C7D 112.2(2) . . ? C8D C9D C10D 111.1(2) . . ? C9D C10D C11D 109.7(2) . . ? C12D C11D C10D 111.2(2) . . ? C7D C12D C11D 110.5(2) . . ? 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 N2A Co1A N1A C1A -3.79(15) . . . . ? N4A Co1A N1A C1A -75.0(45) . . . . ? N3A Co1A N1A C1A 175.58(15) . . . . ? C9E Co1A N1A C1A -96.9(2) . . . . ? C9A Co1A N1A C1A -96.9(2) . . . . ? N6A Co1A N1A C1A 85.94(15) . . . . ? N2A Co1A N1A O1A 175.62(15) . . . . ? N4A Co1A N1A O1A 104.4(44) . . . . ? N3A Co1A N1A O1A -5.0(2) . . . . ? C9E Co1A N1A O1A 82.54(15) . . . . ? C9A Co1A N1A O1A 82.54(15) . . . . ? N6A Co1A N1A O1A -94.64(14) . . . . ? N1A Co1A N2A C2A 5.95(15) . . . . ? N4A Co1A N2A C2A -174.87(14) . . . . ? N3A Co1A N2A C2A -123.4(52) . . . . ? C9E Co1A N2A C2A 96.2(2) . . . . ? C9A Co1A N2A C2A 96.2(2) . . . . ? N6A Co1A N2A C2A -83.97(15) . . . . ? N1A Co1A N2A O2A -178.84(15) . . . . ? N4A Co1A N2A O2A 0.33(15) . . . . ? N3A Co1A N2A O2A 51.8(53) . . . . ? C9E Co1A N2A O2A -88.64(15) . . . . ? C9A Co1A N2A O2A -88.64(15) . . . . ? N6A Co1A N2A O2A 91.24(14) . . . . ? N2A Co1A N3A C3A -47.8(53) . . . . ? N1A Co1A N3A C3A -177.00(15) . . . . ? N4A Co1A N3A C3A 3.82(15) . . . . ? C9E Co1A N3A C3A 92.7(2) . . . . ? C9A Co1A N3A C3A 92.7(2) . . . . ? N6A Co1A N3A C3A -87.2(2) . . . . ? N2A Co1A N3A O3A 128.8(52) . . . . ? N1A Co1A N3A O3A -0.4(2) . . . . ? N4A Co1A N3A O3A -179.6(2) . . . . ? C9E Co1A N3A O3A -90.7(2) . . . . ? C9A Co1A N3A O3A -90.7(2) . . . . ? N6A Co1A N3A O3A 89.40(14) . . . . ? N2A Co1A N4A C4A 176.8(2) . . . . ? N1A Co1A N4A C4A -112.1(44) . . . . ? N3A Co1A N4A C4A -2.6(2) . . . . ? C9E Co1A N4A C4A -90.2(2) . . . . ? C9A Co1A N4A C4A -90.2(2) . . . . ? N6A Co1A N4A C4A 87.0(2) . . . . ? N2A Co1A N4A O4A -1.70(15) . . . . ? N1A Co1A N4A O4A 69.4(45) . . . . ? N3A Co1A N4A O4A 178.94(15) . . . . ? C9E Co1A N4A O4A 91.27(15) . . . . ? C9A Co1A N4A O4A 91.27(15) . . . . ? N6A Co1A N4A O4A -91.55(14) . . . . ? N2A Co1A N6A C12A 132.3(2) . . . . ? N1A Co1A N6A C12A 50.8(2) . . . . ? N4A Co1A N6A C12A -129.5(2) . . . . ? N3A Co1A N6A C12A -48.2(2) . . . . ? C9E Co1A N6A C12A -50.1(17) . . . . ? C9A Co1A N6A C12A -50.1(17) . . . . ? N2A Co1A N6A C16A -47.07(15) . . . . ? N1A Co1A N6A C16A -128.53(15) . . . . ? N4A Co1A N6A C16A 51.19(15) . . . . ? N3A Co1A N6A C16A 132.42(15) . . . . ? C9E Co1A N6A C16A 130.6(16) . . . . ? C9A Co1A N6A C16A 130.6(16) . . . . ? O1A N1A C1A C2A -178.1(2) . . . . ? Co1A N1A C1A C2A 1.3(2) . . . . ? O1A N1A C1A C5A 0.0(3) . . . . ? Co1A N1A C1A C5A 179.4(2) . . . . ? O2A N2A C2A C1A 177.9(2) . . . . ? Co1A N2A C2A C1A -6.7(2) . . . . ? O2A N2A C2A C6A -1.7(3) . . . . ? Co1A N2A C2A C6A 173.74(15) . . . . ? N1A C1A C2A N2A 3.4(2) . . . . ? C5A C1A C2A N2A -174.7(2) . . . . ? N1A C1A C2A C6A -177.0(2) . . . . ? C5A C1A C2A C6A 4.8(3) . . . . ? O3A N3A C3A C4A 179.1(2) . . . . ? Co1A N3A C3A C4A -4.3(2) . . . . ? O3A N3A C3A C7A -1.8(3) . . . . ? Co1A N3A C3A C7A 174.9(2) . . . . ? O4A N4A C4A C3A 179.6(2) . . . . ? Co1A N4A C4A C3A 1.0(2) . . . . ? O4A N4A C4A C8A -2.1(3) . . . . ? Co1A N4A C4A C8A 179.3(2) . . . . ? N3A C3A C4A N4A 2.1(3) . . . . ? C7A C3A C4A N4A -177.0(2) . . . . ? N3A C3A C4A C8A -176.2(2) . . . . ? C7A C3A C4A C8A 4.7(3) . . . . ? N2A Co1A C9A C10A 26.8(2) . . . . ? N1A Co1A C9A C10A 108.3(2) . . . . ? N4A Co1A C9A C10A -71.4(2) . . . . ? N3A Co1A C9A C10A -152.7(2) . . . . ? C9E Co1A C9A C10A 0.0(964) . . . . ? N6A Co1A C9A C10A -150.9(15) . . . . ? Co1A C9A C10A C11A -81.7(3) . . . . ? C9A C10A C11A N5A -158.9(110) . . . . ? N2A Co1A C9E C10E -57.6(3) . . . . ? N1A Co1A C9E C10E 23.8(3) . . . . ? N4A Co1A C9E C10E -155.8(3) . . . . ? N3A Co1A C9E C10E 122.9(3) . . . . ? C9A Co1A C9E C10E 0.0(853) . . . . ? N6A Co1A C9E C10E 124.7(16) . . . . ? Co1A C9E C10E C11E 67.0(7) . . . . ? C9E C10E C11E N5E 119.2(78) . . . . ? C16A N6A C12A C13A -0.7(3) . . . . ? Co1A N6A C12A C13A 179.9(2) . . . . ? N6A C12A C13A C14A -0.5(3) . . . . ? C12A C13A C14A C15A 1.4(3) . . . . ? C12A C13A C14A C17A -177.6(2) . . . . ? C13A C14A C15A C16A -1.0(3) . . . . ? C17A C14A C15A C16A 178.0(2) . . . . ? C12A N6A C16A C15A 1.1(3) . . . . ? Co1A N6A C16A C15A -179.48(15) . . . . ? C14A C15A C16A N6A -0.3(3) . . . . ? C13A C14A C17A O6A 175.2(2) . . . . ? C15A C14A C17A O6A -3.6(3) . . . . ? C13A C14A C17A O5A -4.5(3) . . . . ? C15A C14A C17A O5A 176.6(2) . . . . ? N3B Co1B N1B C1B 173.0(2) . . . . ? N4B Co1B N1B C1B 69.4(50) . . . . ? N2B Co1B N1B C1B -5.9(2) . . . . ? C9B Co1B N1B C1B -96.6(2) . . . . ? N6B Co1B N1B C1B 83.1(2) . . . . ? N3B Co1B N1B O1B -4.1(2) . . . . ? N4B Co1B N1B O1B -107.7(49) . . . . ? N2B Co1B N1B O1B 177.0(2) . . . . ? C9B Co1B N1B O1B 86.3(2) . . . . ? N6B Co1B N1B O1B -94.02(14) . . . . ? N3B Co1B N2B C2B -58.3(35) . . . . ? N4B Co1B N2B C2B -172.4(2) . . . . ? N1B Co1B N2B C2B 6.7(2) . . . . ? C9B Co1B N2B C2B 99.6(2) . . . . ? N6B Co1B N2B C2B -83.5(2) . . . . ? N3B Co1B N2B O2B 116.1(34) . . . . ? N4B Co1B N2B O2B 2.0(2) . . . . ? N1B Co1B N2B O2B -178.9(2) . . . . ? C9B Co1B N2B O2B -86.0(2) . . . . ? N6B Co1B N2B O2B 90.9(2) . . . . ? N4B Co1B N3B C3B 6.2(2) . . . . ? N1B Co1B N3B C3B -173.0(2) . . . . ? N2B Co1B N3B C3B -108.2(34) . . . . ? C9B Co1B N3B C3B 94.0(2) . . . . ? N6B Co1B N3B C3B -82.9(2) . . . . ? N4B Co1B N3B O3B -178.5(2) . . . . ? N1B Co1B N3B O3B 2.3(2) . . . . ? N2B Co1B N3B O3B 67.1(35) . . . . ? C9B Co1B N3B O3B -90.7(2) . . . . ? N6B Co1B N3B O3B 92.41(15) . . . . ? N3B Co1B N4B C4B -5.9(2) . . . . ? N1B Co1B N4B C4B 97.8(50) . . . . ? N2B Co1B N4B C4B 172.9(2) . . . . ? C9B Co1B N4B C4B -96.2(2) . . . . ? N6B Co1B N4B C4B 84.1(2) . . . . ? N3B Co1B N4B O4B 177.9(2) . . . . ? N1B Co1B N4B O4B -78.4(50) . . . . ? N2B Co1B N4B O4B -3.2(2) . . . . ? C9B Co1B N4B O4B 87.6(2) . . . . ? N6B Co1B N4B O4B -92.1(2) . . . . ? N3B Co1B N6B C12B -49.5(2) . . . . ? N4B Co1B N6B C12B -131.3(2) . . . . ? N1B Co1B N6B C12B 48.9(2) . . . . ? N2B Co1B N6B C12B 130.0(2) . . . . ? C9B Co1B N6B C12B -136.3(14) . . . . ? N3B Co1B N6B C16B 129.2(2) . . . . ? N4B Co1B N6B C16B 47.3(2) . . . . ? N1B Co1B N6B C16B -132.5(2) . . . . ? N2B Co1B N6B C16B -51.4(2) . . . . ? C9B Co1B N6B C16B 42.3(15) . . . . ? O1B N1B C1B C2B -178.7(2) . . . . ? Co1B N1B C1B C2B 4.1(2) . . . . ? O1B N1B C1B C5B 1.1(3) . . . . ? Co1B N1B C1B C5B -176.1(2) . . . . ? O2B N2B C2B C1B 179.2(2) . . . . ? Co1B N2B C2B C1B -6.3(2) . . . . ? O2B N2B C2B C6B -2.2(3) . . . . ? Co1B N2B C2B C6B 172.3(2) . . . . ? N1B C1B C2B N2B 1.4(3) . . . . ? C5B C1B C2B N2B -178.4(2) . . . . ? N1B C1B C2B C6B -177.2(2) . . . . ? C5B C1B C2B C6B 3.0(4) . . . . ? O3B N3B C3B C4B 179.3(2) . . . . ? Co1B N3B C3B C4B -5.2(2) . . . . ? O3B N3B C3B C7B -2.1(3) . . . . ? Co1B N3B C3B C7B 173.4(2) . . . . ? O4B N4B C4B C3B -179.0(2) . . . . ? Co1B N4B C4B C3B 4.7(3) . . . . ? O4B N4B C4B C8B 2.4(3) . . . . ? Co1B N4B C4B C8B -173.9(2) . . . . ? N3B C3B C4B N4B 0.3(3) . . . . ? C7B C3B C4B N4B -178.3(2) . . . . ? N3B C3B C4B C8B 178.8(2) . . . . ? C7B C3B C4B C8B 0.2(4) . . . . ? N3B Co1B C9B C10B 70.0(2) . . . . ? N4B Co1B C9B C10B 151.9(2) . . . . ? N1B Co1B C9B C10B -28.3(2) . . . . ? N2B Co1B C9B C10B -109.5(2) . . . . ? N6B Co1B C9B C10B 156.9(14) . . . . ? Co1B C9B C10B C11B 179.7(2) . . . . ? C9B C10B C11B N5B -65.8(67) . . . . ? C16B N6B C12B C13B -0.3(3) . . . . ? Co1B N6B C12B C13B 178.5(2) . . . . ? N6B C12B C13B C14B 1.0(3) . . . . ? C12B C13B C14B C15B -0.5(3) . . . . ? C12B C13B C14B C17B -180.0(2) . . . . ? C13B C14B C15B C16B -0.6(3) . . . . ? C17B C14B C15B C16B 178.9(2) . . . . ? C12B N6B C16B C15B -0.9(3) . . . . ? Co1B N6B C16B C15B -179.6(2) . . . . ? C14B C15B C16B N6B 1.3(3) . . . . ? C13B C14B C17B O6B 8.6(3) . . . . ? C15B C14B C17B O6B -170.9(2) . . . . ? C13B C14B C17B O5B -170.6(2) . . . . ? C15B C14B C17B O5B 10.0(3) . . . . ? C7C N1C C1C C2C 179.5(2) . . . . ? C7C N1C C1C C6C 56.7(3) . . . . ? N1C C1C C2C C3C 179.9(2) . . . . ? C6C C1C C2C C3C -57.0(3) . . . . ? C1C C2C C3C C4C 54.7(3) . . . . ? C2C C3C C4C C5C -53.6(4) . . . . ? C3C C4C C5C C6C 54.1(4) . . . . ? N1C C1C C6C C5C 178.4(2) . . . . ? C2C C1C C6C C5C 57.2(3) . . . . ? C4C C5C C6C C1C -55.2(3) . . . . ? C1C N1C C7C C8C -180.0(2) . . . . ? C1C N1C C7C C12C 57.2(2) . . . . ? N1C C7C C8C C9C -179.9(2) . . . . ? C12C C7C C8C C9C -56.7(3) . . . . ? C7C C8C C9C C10C 56.5(3) . . . . ? C8C C9C C10C C11C -55.8(3) . . . . ? C9C C10C C11C C12C 56.4(3) . . . . ? N1C C7C C12C C11C 177.1(2) . . . . ? C8C C7C C12C C11C 55.4(3) . . . . ? C10C C11C C12C C7C -55.9(3) . . . . ? C7D N1D C1D C2D 174.8(2) . . . . ? C7D N1D C1D C6D -61.2(2) . . . . ? N1D C1D C2D C3D 179.3(2) . . . . ? C6D C1D C2D C3D 54.8(3) . . . . ? C1D C2D C3D C4D -54.2(3) . . . . ? C2D C3D C4D C5D 54.6(3) . . . . ? C3D C4D C5D C6D -56.7(3) . . . . ? N1D C1D C6D C5D -176.5(2) . . . . ? C2D C1D C6D C5D -55.0(3) . . . . ? C4D C5D C6D C1D 55.8(3) . . . . ? C1D N1D C7D C12D -53.5(2) . . . . ? C1D N1D C7D C8D -175.3(2) . . . . ? N1D C7D C8D C9D 176.5(2) . . . . ? C12D C7D C8D C9D 54.1(3) . . . . ? C7D C8D C9D C10D -55.5(3) . . . . ? C8D C9D C10D C11D 57.1(3) . . . . ? C9D C10D C11D C12D -58.7(3) . . . . ? N1D C7D C12D C11D -174.6(2) . . . . ? C8D C7D C12D C11D -54.6(3) . . . . ? C10D C11D C12D C7D 57.8(3) . . . . ? _refine_diff_density_max .713 _refine_diff_density_min -.335 _refine_diff_density_rms .063 #===END data_7-6 _audit_creation_method SHELXL _chemical_name_systematic ; [(2-Cyanoethyl-C^1^)bis(dimethylglyoximato-N,N') (isonicotinic acid-N)cobalt(III)] [cycloheptylcyclohexylamine] ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural '(C17 H23 Co N6 O6)(C13 H 25 N)' _chemical_formula_analytical ? _chemical_formula_sum 'C30 H48 Co N7 O6' _chemical_formula_weight 661.68 _chemical_melting_point ? _chemical_compound_source 'Synthesized' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' .3494 .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 'P21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.477(2) _cell_length_b 16.439(2) _cell_length_c 23.6056(15) _cell_angle_alpha 90 _cell_angle_beta 95.740(7) _cell_angle_gamma 90 _cell_volume 6748.0(12) _cell_formula_units_Z 8 _cell_measurement_temperature 296 _cell_measurement_reflns_used 23 _cell_measurement_theta_min 14.925 _cell_measurement_theta_max 14.990 _exptl_crystal_description plate _exptl_crystal_colour orange-red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_method ? _exptl_crystal_F_000 2816 _exptl_absorpt_coefficient_mu 0.559 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.9488 _exptl_absorpt_correction_T_max 0.9998 _exptl_special_details ; ? ; _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Rigaku AFC-7S' _diffrn_measurement_method '\w/2\q scan' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1.7 _diffrn_reflns_number 15496 _diffrn_reflns_av_R_equivalents 0.029 _diffrn_reflns_av_sigmaI/netI 0.0499 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.13 _diffrn_reflns_theta_max 27.50 _reflns_number_total 15496 _reflns_number_observed 9614 _reflns_observed_criterion >2\s(I) _computing_data_correction ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_cell_refinement ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction ; TEXSAN (Molecular Structure Corporation, 1993) ; _computing_structure_solution ; The structure of [(2-Cyanoethyl-C^1^)bis(dimethylglyoximato-N,N') (isonicotinic acid-N)cobalt(III)][dicyclohexylamine] was used as initial model since it is isostructural to this crystal. ; _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'SV (Nemoto & Ohashi, 1997)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 2197 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R- factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1172P)^2^+0.1325P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13299 _refine_ls_number_parameters 790 _refine_ls_number_restraints 33 _refine_ls_R_factor_all 0.1161 _refine_ls_R_factor_obs 0.0573 _refine_ls_wR_factor_all 0.4121 _refine_ls_wR_factor_obs 0.1779 _refine_ls_goodness_of_fit_all 1.101 _refine_ls_goodness_of_fit_obs 1.190 _refine_ls_restrained_S_all 2.268 _refine_ls_restrained_S_obs 1.190 _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Co1A Co 0.66396(2) 0.31564(3) 1.15005(2) 0.03167(13) Uani 1 d . . O1A O 0.7033(2) 0.4752(2) 1.19009(11) 0.0519(7) Uani 1 d . . H1A H 0.7340 0.4032 1.2364 0.078 Uiso 1 d . . O2A O 0.57712(14) 0.2697(2) 1.04687(10) 0.0429(6) Uani 1 d . . H2A H 0.6008 0.2025 1.0809 0.064 Uiso 1 d . . O3A O 0.7511(2) 0.3604(2) 1.25413(11) 0.0514(7) Uani 1 d . . O4A O 0.6176(2) 0.1568(2) 1.11258(11) 0.0489(6) Uani 1 d . . O5A O 1.0265(2) 0.3281(3) 1.0457(2) 0.0862(12) Uani 1 d . . O6A O 0.9663(2) 0.2453(2) 0.9829(2) 0.0837(12) Uani 1 d . . N1A N 0.6699(2) 0.4296(2) 1.14673(12) 0.0379(6) Uani 1 d . . N2A N 0.6088(2) 0.3313(2) 1.07919(12) 0.0337(6) Uani 1 d . . N3A N 0.7203(2) 0.2990(2) 1.22130(12) 0.0408(7) Uani 1 d . . N4A N 0.6568(2) 0.2011(2) 1.15330(13) 0.0391(7) Uani 1 d . . N6A N 0.76327(15) 0.3077(2) 1.11042(11) 0.0325(6) Uani 1 d . . C1A C 0.6416(2) 0.4644(2) 1.0995(2) 0.0397(8) Uani 1 d . . C2A C 0.6065(2) 0.4045(2) 1.05822(14) 0.0361(7) Uani 1 d . . C3A C 0.7312(2) 0.2248(3) 1.2377(2) 0.0452(9) Uani 1 d . . C4A C 0.6922(2) 0.1659(2) 1.1975(2) 0.0419(8) Uani 1 d . . C5A C 0.6434(3) 0.5531(3) 1.0889(2) 0.0656(13) Uani 1 d . . H5A1 H 0.6690(3) 0.5800(3) 1.1216(2) 0.098 Uiso 1 calc R . H5A2 H 0.5918(3) 0.5733(3) 1.0820(2) 0.098 Uiso 1 calc R . H5A3 H 0.6706(3) 0.5636(3) 1.0563(2) 0.098 Uiso 1 calc R . C6A C 0.5723(2) 0.4230(3) 0.9994(2) 0.0533(10) Uani 1 d . . H6A1 H 0.5534(2) 0.3737(3) 0.9812(2) 0.080 Uiso 1 calc R . H6A2 H 0.6109(2) 0.4464(3) 0.9781(2) 0.080 Uiso 1 calc R . H6A3 H 0.5307(2) 0.4608(3) 1.0009(2) 0.080 Uiso 1 calc R . C7A C 0.7795(3) 0.2005(3) 1.2904(2) 0.0678(13) Uani 1 d . . H7A1 H 0.7991(3) 0.2483(3) 1.3102(2) 0.102 Uiso 1 calc R . H7A2 H 0.8215(3) 0.1676(3) 1.2805(2) 0.102 Uiso 1 calc R . H7A3 H 0.7489(3) 0.1699(3) 1.3144(2) 0.102 Uiso 1 calc R . C8A C 0.6896(3) 0.0755(3) 1.2066(2) 0.0639(12) Uani 1 d . . H8A1 H 0.6609(3) 0.0504(3) 1.1744(2) 0.096 Uiso 1 calc R . H8A2 H 0.6652(3) 0.0642(3) 1.2404(2) 0.096 Uiso 1 calc R . H8A3 H 0.7410(3) 0.0542(3) 1.2107(2) 0.096 Uiso 1 calc R . C9A C 0.5692(2) 0.3229(3) 1.1909(2) 0.0493(9) Uani 0.798(6) d PD 1 H9A1 H 0.5770(2) 0.2872(3) 1.2237(2) 0.074 Uiso 0.798(6) calc PR 1 H9A2 H 0.5670(2) 0.3779(3) 1.2056(2) 0.074 Uiso 0.798(6) calc PR 1 C10A C 0.4909(3) 0.3039(3) 1.1615(2) 0.0486(12) Uiso 0.798(6) d PD 1 H10A H 0.4950(3) 0.2550(3) 1.1390(2) 0.073 Uiso 0.798(6) calc PR 1 H10B H 0.4569(3) 0.2917(3) 1.1904(2) 0.073 Uiso 0.798(6) calc PR 1 C11A C 0.4549(3) 0.3662(4) 1.1246(3) 0.0600(15) Uiso 0.798(6) d PD 1 N5A N 0.4260(3) 0.4144(4) 1.0968(2) 0.115(2) Uani 0.798(6) d PD 1 C9E C 0.5692(2) 0.3229(3) 1.1909(2) 0.0493(9) Uani 0.202(6) d PD 2 H9E1 H 0.5394(8) 0.2749(8) 1.1792(4) 0.074 Uiso 0.202(6) calc PR 2 H9E2 H 0.5869(8) 0.3148(8) 1.2308(4) 0.074 Uiso 0.202(6) calc PR 2 C10E C 0.5118(8) 0.3908(8) 1.1902(4) 0.0486(12) Uiso 0.202(6) d PD 2 H10C H 0.4774(8) 0.3801(8) 1.2191(4) 0.073 Uiso 0.202(6) calc PR 2 H10D H 0.5390(8) 0.4409(8) 1.2004(4) 0.073 Uiso 0.202(6) calc PR 2 C11E C 0.4654(8) 0.4028(16) 1.1353(4) 0.0600(15) Uiso 0.202(6) d PD 2 N5E N 0.4260(3) 0.4144(4) 1.0968(2) 0.115(2) Uani 0.202(6) d PD 2 C12A C 0.8282(2) 0.3472(2) 1.1300(2) 0.0424(8) Uani 1 d . . H12A H 0.8279(2) 0.3787(2) 1.1628(2) 0.064 Uiso 1 calc R . C13A C 0.8949(2) 0.3430(2) 1.1036(2) 0.0470(9) Uani 1 d . . H13A H 0.9385(2) 0.3707(2) 1.1189(2) 0.071 Uiso 1 calc R . C14A C 0.8970(2) 0.2979(2) 1.0547(2) 0.0383(8) Uani 1 d . . C15A C 0.8301(2) 0.2579(2) 1.03381(15) 0.0392(8) Uani 1 d . . H15A H 0.8288(2) 0.2273(2) 1.00061(15) 0.059 Uiso 1 calc R . C16A C 0.7653(2) 0.2641(2) 1.06275(14) 0.0362(7) Uani 1 d . . H16A H 0.7211(2) 0.2366(2) 1.04839(14) 0.054 Uiso 1 calc R . C17A C 0.9700(2) 0.2895(3) 1.0247(2) 0.0535(10) Uani 1 d . . Co1B Co 0.58761(3) 0.15140(3) 0.84927(2) 0.03479(13) Uani 1 d . . O1B O 0.6815(2) 0.1778(2) 0.95353(12) 0.0539(7) Uani 1 d . . H1B H 0.6757 0.2240 0.9318 0.081 Uiso 1 d . . O2B O 0.5272(2) 0.0009(2) 0.80418(13) 0.0603(8) Uani 1 d . . H2B H 0.5121 0.0568 0.7697 0.090 Uiso 1 d . . O3B O 0.6488(2) 0.3005(2) 0.89474(12) 0.0534(7) Uani 1 d . . O4B O 0.4987(2) 0.1235(2) 0.74367(11) 0.0573(7) Uani 1 d . . O5B O 0.2236(2) 0.1786(2) 0.94996(15) 0.0673(9) Uani 1 d . . O6B O 0.2883(2) 0.2630(3) 1.0093(2) 0.0933(14) Uani 1 d . . N1B N 0.6414(2) 0.1234(2) 0.91967(13) 0.0414(7) Uani 1 d . . N2B N 0.5681(2) 0.0390(2) 0.84810(14) 0.0435(7) Uani 1 d . . N3B N 0.6056(2) 0.2637(2) 0.85113(13) 0.0427(7) Uani 1 d . . N4B N 0.5332(2) 0.1791(2) 0.77928(13) 0.0444(7) Uani 1 d . . N5B N 0.8682(3) 0.1268(4) 0.7762(2) 0.111(2) Uani 1 d . . N6B N 0.4894(2) 0.1688(2) 0.88858(12) 0.0352(6) Uani 1 d . . C1B C 0.6351(2) 0.0493(3) 0.9365(2) 0.0493(9) Uani 1 d . . C2B C 0.5907(2) -0.0011(2) 0.8941(2) 0.0491(9) Uani 1 d . . C3B C 0.5704(2) 0.3064(2) 0.8103(2) 0.0519(10) Uani 1 d . . C4B C 0.5275(2) 0.2565(3) 0.7672(2) 0.0530(10) Uani 1 d . . C5B C 0.6690(3) 0.0193(4) 0.9930(2) 0.086(2) Uani 1 d . . H5B1 H 0.6955(3) 0.0630(4) 1.0135(2) 0.129 Uiso 1 calc R . H5B2 H 0.7045(3) -0.0239(4) 0.9877(2) 0.129 Uiso 1 calc R . H5B3 H 0.6288(3) -0.0005(4) 1.0142(2) 0.129 Uiso 1 calc R . C6B C 0.5715(3) -0.0892(3) 0.9021(3) 0.084(2) Uani 1 d . . H6B1 H 0.5419(3) -0.1091(3) 0.8685(3) 0.125 Uiso 1 calc R . H6B2 H 0.5421(3) -0.0947(3) 0.9341(3) 0.125 Uiso 1 calc R . H6B3 H 0.6181(3) -0.1201(3) 0.9087(3) 0.125 Uiso 1 calc R . C7B C 0.5720(4) 0.3971(3) 0.8083(3) 0.087(2) Uani 1 d . . H7B1 H 0.6036(4) 0.4175(3) 0.8408(3) 0.130 Uiso 1 calc R . H7B2 H 0.5207(4) 0.4178(3) 0.8086(3) 0.130 Uiso 1 calc R . H7B3 H 0.5927(4) 0.4144(3) 0.7741(3) 0.130 Uiso 1 calc R . C8B C 0.4813(3) 0.2880(3) 0.7156(2) 0.079(2) Uani 1 d . . H8B1 H 0.4586(3) 0.2432(3) 0.6938(2) 0.118 Uiso 1 calc R . H8B2 H 0.5139(3) 0.3181(3) 0.6928(2) 0.118 Uiso 1 calc R . H8B3 H 0.4414(3) 0.3229(3) 0.7267(2) 0.118 Uiso 1 calc R . C9B C 0.6803(2) 0.1351(3) 0.8077(2) 0.0503(10) Uani 1 d . . H9B1 H 0.6814(2) 0.0785(3) 0.7962(2) 0.075 Uiso 1 calc R . H9B2 H 0.6739(2) 0.1675(3) 0.7732(2) 0.075 Uiso 1 calc R . C10B C 0.7569(3) 0.1552(4) 0.8382(3) 0.092(2) Uani 1 d . . H10C H 0.7576(3) 0.2121(4) 0.8490(3) 0.138 Uiso 1 calc R . H10D H 0.7646(3) 0.1231(4) 0.8727(3) 0.138 Uiso 1 calc R . C11B C 0.8197(3) 0.1395(4) 0.8032(2) 0.081(2) Uani 1 d . . C12B C 0.4902(2) 0.2144(2) 0.93565(15) 0.0415(8) Uani 1 d . . H12B H 0.5367(2) 0.2366(2) 0.95095(15) 0.062 Uiso 1 calc R . C13B C 0.4252(2) 0.2300(2) 0.9624(2) 0.0435(9) Uani 1 d . . H13B H 0.4283(2) 0.2626(2) 0.9948(2) 0.065 Uiso 1 calc R . C14B C 0.3559(2) 0.1975(2) 0.9413(2) 0.0371(7) Uani 1 d . . C15B C 0.3547(2) 0.1491(2) 0.8933(2) 0.0463(9) Uani 1 d . . H15B H 0.3090(2) 0.1249(2) 0.8782(2) 0.069 Uiso 1 calc R . C16B C 0.4211(2) 0.1367(2) 0.8677(2) 0.0470(9) Uani 1 d . . H16B H 0.4190(2) 0.1050(2) 0.8350(2) 0.070 Uiso 1 calc R . C17B C 0.2832(2) 0.2147(3) 0.9691(2) 0.0470(9) Uani 1 d . . N1C N 0.6817(2) 0.1869(2) 0.57689(14) 0.0505(8) Uani 1 d . . H1N2 H 0.6337(2) 0.1841(2) 0.55914(14) 0.076 Uiso 1 calc R . H1N1 H 0.7125(2) 0.2047(2) 0.55114(14) 0.076 Uiso 1 calc R . C1C C 0.6817(2) 0.2504(2) 0.6228(2) 0.0593(11) Uani 1 d D . H1C H 0.6454(2) 0.2339(2) 0.6497(2) 0.089 Uiso 1 calc R . C2C C 0.6544(3) 0.3309(2) 0.5951(2) 0.084(2) Uani 1 d D . H2C1 H 0.6024(3) 0.3245(2) 0.5770(2) 0.126 Uiso 1 calc R . H2C2 H 0.6874(3) 0.3454(2) 0.5660(2) 0.126 Uiso 1 calc R . C3C C 0.6560(4) 0.3990(4) 0.6395(3) 0.127(3) Uani 1 d D . H3C1 H 0.6169(4) 0.3880(4) 0.6649(3) 0.191 Uiso 1 calc R . H3C2 H 0.6428(4) 0.4499(4) 0.6201(3) 0.191 Uiso 1 calc R . C4C C 0.7337(4) 0.4088(3) 0.6749(4) 0.143(4) Uani 1 d D . H4C1 H 0.7714(4) 0.4296(3) 0.6511(4) 0.215 Uiso 1 calc R . H4C2 H 0.7290(4) 0.4474(3) 0.7054(4) 0.215 Uiso 1 calc R . C5C C 0.7607(5) 0.3266(4) 0.7001(3) 0.130(3) Uani 1 d D . H5C1 H 0.8121(5) 0.3327(4) 0.7193(3) 0.196 Uiso 1 calc R . H5C2 H 0.7270(5) 0.3103(4) 0.7283(3) 0.196 Uiso 1 calc R . C6C C 0.7615(3) 0.2595(3) 0.6552(2) 0.088(2) Uani 1 d D . H6C1 H 0.7987(3) 0.2730(3) 0.6287(2) 0.132 Uiso 1 calc R . H6C2 H 0.7769(3) 0.2085(3) 0.6735(2) 0.132 Uiso 1 calc R . C7C C 0.7063(2) 0.1020(2) 0.59345(14) 0.0535(10) Uani 1 d D . H7C H 0.7597(2) 0.1034(2) 0.61064(14) 0.080 Uiso 1 calc R . C8C C 0.7026(3) 0.0517(2) 0.5387(2) 0.0711(13) Uani 1 d D . H8C1 H 0.6498(3) 0.0506(2) 0.5216(2) 0.107 Uiso 1 calc R . H8C2 H 0.7333(3) 0.0785(2) 0.5122(2) 0.107 Uiso 1 calc R . C9C C 0.7311(3) -0.0359(2) 0.5472(3) 0.093(2) Uani 1 d D . H9C1 H 0.7338(3) -0.0612(2) 0.5103(3) 0.140 Uiso 1 calc R . H9C2 H 0.7824(3) -0.0356(2) 0.5670(3) 0.140 Uiso 1 calc R . C10C C 0.6778(3) -0.0856(3) 0.5814(3) 0.095(2) Uani 1 d D . H10A H 0.6259(3) -0.0653(3) 0.5722(3) 0.142 Uiso 1 calc R . H10B H 0.6785(3) -0.1413(3) 0.5678(3) 0.142 Uiso 1 calc R . C11C C 0.6934(5) -0.0877(5) 0.6462(3) 0.161(4) Uani 1 d D . H11A H 0.6545(5) -0.1207(5) 0.6618(3) 0.242 Uiso 1 calc R . H11B H 0.7431(5) -0.1129(5) 0.6567(3) 0.242 Uiso 1 calc R . C12C C 0.6930(5) -0.0025(4) 0.6720(3) 0.139(3) Uani 1 d D . H12A H 0.7461(5) 0.0125(4) 0.6831(3) 0.209 Uiso 1 calc R . H12B H 0.6678(5) -0.0062(4) 0.7067(3) 0.209 Uiso 1 calc R . C13C C 0.6557(3) 0.0680(3) 0.6371(2) 0.0721(14) Uani 1 d D . H13A H 0.6441(3) 0.1113(3) 0.6628(2) 0.108 Uiso 1 calc R . H13B H 0.6075(3) 0.0494(3) 0.6173(2) 0.108 Uiso 1 calc R . N1D N 0.5730(2) 0.2954(2) 0.41245(13) 0.0443(7) Uani 1 d . . H1N4 H 0.5410(2) 0.2805(2) 0.43821(13) 0.066 Uiso 1 calc R . H1N3 H 0.6196(2) 0.3038(2) 0.43136(13) 0.066 Uiso 1 calc R . C1D C 0.5792(2) 0.2260(2) 0.3718(2) 0.0480(9) Uani 1 d D . H1D H 0.6171(2) 0.2408(2) 0.3457(2) 0.072 Uiso 1 calc R . C2D C 0.6105(3) 0.1533(2) 0.4073(2) 0.0582(11) Uani 1 d D . H2D1 H 0.5754(3) 0.1405(2) 0.4354(2) 0.087 Uiso 1 calc R . H2D2 H 0.6597(3) 0.1679(2) 0.4276(2) 0.087 Uiso 1 calc R . C3D C 0.6209(2) 0.0781(2) 0.3707(2) 0.0690(13) Uani 1 d D . H3D1 H 0.6609(2) 0.0883(2) 0.3459(2) 0.104 Uiso 1 calc R . H3D2 H 0.6370(2) 0.0324(2) 0.3951(2) 0.104 Uiso 1 calc R . C4D C 0.5459(3) 0.0569(3) 0.3348(2) 0.079(2) Uani 1 d D . H4D1 H 0.5079(3) 0.0398(3) 0.3596(2) 0.118 Uiso 1 calc R . H4D2 H 0.5548(3) 0.0119(3) 0.3097(2) 0.118 Uiso 1 calc R . C5D C 0.5148(3) 0.1296(2) 0.2992(2) 0.083(2) Uani 1 d D . H5D1 H 0.4658(3) 0.1151(2) 0.2786(2) 0.124 Uiso 1 calc R . H5D2 H 0.5502(3) 0.1429(2) 0.2715(2) 0.124 Uiso 1 calc R . C6D C 0.5039(2) 0.2042(3) 0.3363(2) 0.0702(13) Uani 1 d D . H6D1 H 0.4870(2) 0.2500(3) 0.3123(2) 0.105 Uiso 1 calc R . H6D2 H 0.4645(2) 0.1931(3) 0.3614(2) 0.105 Uiso 1 calc R . C7D C 0.5450(2) 0.3740(2) 0.3864(2) 0.0586(11) Uani 1 d D . H7D H 0.4966(2) 0.3625(2) 0.3631(2) 0.088 Uiso 1 calc R . C8D C 0.5257(3) 0.4300(3) 0.4347(2) 0.083(2) Uani 1 d D . H8D1 H 0.4879(3) 0.4698(3) 0.4197(2) 0.125 Uiso 1 calc R . H8D2 H 0.5029(3) 0.3980(3) 0.4632(2) 0.125 Uiso 1 calc R . C9D C 0.5965(3) 0.4742(3) 0.4627(2) 0.082(2) Uani 1 d D . H9D1 H 0.6424(3) 0.4424(3) 0.4584(2) 0.123 Uiso 1 calc R . H9D2 H 0.5921(3) 0.4813(3) 0.5030(2) 0.123 Uiso 1 calc R . C10D C 0.6025(4) 0.5571(3) 0.4341(2) 0.107(2) Uani 1 d D . H10C H 0.6348(4) 0.5925(3) 0.4591(2) 0.160 Uiso 1 calc R . H10D H 0.5518(4) 0.5814(3) 0.4283(2) 0.160 Uiso 1 calc R . C11D C 0.6360(3) 0.5511(3) 0.3768(2) 0.095(2) Uani 1 d D . H11C H 0.6884(3) 0.5314(3) 0.3837(2) 0.142 Uiso 1 calc R . H11D H 0.6383(3) 0.6056(3) 0.3612(2) 0.142 Uiso 1 calc R . C12D C 0.5932(3) 0.4968(2) 0.3315(2) 0.0758(14) Uani 1 d D . H12C H 0.5391(3) 0.5113(2) 0.3275(2) 0.114 Uiso 1 calc R . H12D H 0.6131(3) 0.5066(2) 0.2952(2) 0.114 Uiso 1 calc R . C13D C 0.6013(2) 0.4064(2) 0.3462(2) 0.0590(11) Uani 1 d D . H13C H 0.5947(2) 0.3754(2) 0.3112(2) 0.088 Uiso 1 calc R . H13D H 0.6533(2) 0.3968(2) 0.3635(2) 0.088 Uiso 1 calc R . 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 Co1A 0.0311(2) 0.0363(3) 0.0276(2) -0.0022(2) 0.0031(2) -0.0024(2) O1A 0.062(2) 0.048(2) 0.044(2) -0.0137(12) -0.0049(13) -0.0078(13) O2A 0.0404(13) 0.0487(15) 0.0375(13) -0.0133(11) -0.0065(10) -0.0027(11) O3A 0.058(2) 0.061(2) 0.0339(13) -0.0073(12) -0.0051(11) -0.0063(13) O4A 0.057(2) 0.0433(15) 0.0450(15) -0.0032(12) -0.0030(12) -0.0131(12) O5A 0.034(2) 0.130(3) 0.096(3) -0.025(2) 0.018(2) -0.010(2) O6A 0.060(2) 0.105(3) 0.094(3) -0.041(2) 0.042(2) -0.011(2) N1A 0.042(2) 0.038(2) 0.033(2) -0.0086(12) 0.0034(12) -0.0023(12) N2A 0.0309(14) 0.040(2) 0.0304(14) -0.0026(11) 0.0034(11) -0.0026(11) N3A 0.039(2) 0.052(2) 0.031(2) -0.0021(13) 0.0017(12) -0.0039(13) N4A 0.036(2) 0.040(2) 0.042(2) 0.0001(13) 0.0064(12) -0.0033(12) N6A 0.0316(14) 0.0361(15) 0.0295(14) 0.0004(11) 0.0024(11) -0.0002(11) C1A 0.040(2) 0.039(2) 0.040(2) -0.0015(15) 0.0053(15) 0.0026(15) C2A 0.031(2) 0.045(2) 0.032(2) -0.0007(14) 0.0041(13) 0.0035(14) C3A 0.044(2) 0.055(2) 0.037(2) 0.008(2) 0.006(2) 0.001(2) C4A 0.044(2) 0.044(2) 0.039(2) 0.007(2) 0.008(2) 0.003(2) C5A 0.079(3) 0.044(2) 0.071(3) 0.002(2) -0.010(2) 0.001(2) C6A 0.058(2) 0.062(3) 0.038(2) 0.000(2) -0.004(2) 0.012(2) C7A 0.070(3) 0.080(3) 0.050(3) 0.015(2) -0.009(2) 0.003(3) C8A 0.083(3) 0.048(2) 0.061(3) 0.010(2) 0.008(2) 0.006(2) C9A 0.044(2) 0.062(3) 0.044(2) 0.002(2) 0.016(2) 0.001(2) N5A 0.070(3) 0.153(5) 0.125(5) 0.057(4) 0.023(3) 0.041(3) C9E 0.044(2) 0.062(3) 0.044(2) 0.002(2) 0.016(2) 0.001(2) N5E 0.070(3) 0.153(5) 0.125(5) 0.057(4) 0.023(3) 0.041(3) C12A 0.035(2) 0.048(2) 0.044(2) -0.012(2) 0.0063(15) -0.007(2) C13A 0.032(2) 0.054(2) 0.055(2) -0.006(2) 0.005(2) -0.005(2) C14A 0.029(2) 0.040(2) 0.047(2) 0.004(2) 0.0088(14) 0.0034(14) C15A 0.039(2) 0.042(2) 0.037(2) -0.0048(15) 0.0071(14) -0.0016(15) C16A 0.032(2) 0.043(2) 0.033(2) -0.0072(14) 0.0046(13) -0.0037(14) C17A 0.036(2) 0.062(3) 0.064(3) 0.004(2) 0.014(2) 0.006(2) Co1B 0.0352(2) 0.0365(3) 0.0330(2) -0.0070(2) 0.0053(2) -0.0034(2) O1B 0.048(2) 0.063(2) 0.048(2) -0.0142(13) -0.0081(12) -0.0033(13) O2B 0.070(2) 0.051(2) 0.059(2) -0.0228(14) 0.0007(15) -0.0130(14) O3B 0.056(2) 0.049(2) 0.055(2) -0.0180(13) 0.0054(13) -0.0171(13) O4B 0.064(2) 0.065(2) 0.040(2) -0.0138(13) -0.0075(13) -0.0100(15) O5B 0.0320(14) 0.084(2) 0.086(2) -0.020(2) 0.0076(14) -0.0043(14) O6B 0.053(2) 0.131(3) 0.102(3) -0.064(3) 0.034(2) -0.013(2) N1B 0.034(2) 0.049(2) 0.041(2) -0.0084(14) 0.0038(12) -0.0024(13) N2B 0.043(2) 0.040(2) 0.047(2) -0.0107(14) 0.0067(14) -0.0041(13) N3B 0.041(2) 0.040(2) 0.049(2) -0.0102(14) 0.0094(14) -0.0092(13) N4B 0.048(2) 0.051(2) 0.034(2) -0.0035(14) 0.0031(13) -0.0047(14) N5B 0.061(3) 0.167(6) 0.111(4) -0.013(4) 0.035(3) -0.002(3) N6B 0.0327(14) 0.039(2) 0.0336(15) -0.0056(12) 0.0024(11) -0.0027(11) C1B 0.047(2) 0.052(2) 0.048(2) 0.005(2) 0.002(2) 0.006(2) C2B 0.047(2) 0.043(2) 0.058(3) 0.001(2) 0.007(2) 0.000(2) C3B 0.058(2) 0.041(2) 0.058(3) 0.002(2) 0.014(2) -0.002(2) C4B 0.057(2) 0.057(3) 0.045(2) 0.005(2) 0.007(2) -0.002(2) C5B 0.094(4) 0.090(4) 0.070(3) 0.017(3) -0.017(3) 0.012(3) C6B 0.080(4) 0.047(3) 0.123(5) 0.019(3) 0.006(3) -0.010(2) C7B 0.111(5) 0.044(3) 0.105(4) 0.010(3) 0.008(4) -0.005(3) C8B 0.092(4) 0.076(3) 0.066(3) 0.026(3) -0.010(3) 0.002(3) C9B 0.043(2) 0.060(3) 0.050(2) -0.013(2) 0.015(2) -0.001(2) C10B 0.043(3) 0.145(6) 0.091(4) -0.039(4) 0.024(3) -0.015(3) C11B 0.056(3) 0.115(5) 0.075(4) -0.006(3) 0.025(3) -0.008(3) C12B 0.033(2) 0.055(2) 0.037(2) -0.013(2) 0.0034(14) -0.006(2) C13B 0.038(2) 0.054(2) 0.039(2) -0.014(2) 0.0061(15) -0.005(2) C14B 0.031(2) 0.037(2) 0.043(2) 0.0000(15) 0.0030(14) 0.0011(14) C15B 0.031(2) 0.056(2) 0.052(2) -0.014(2) 0.000(2) -0.008(2) C16B 0.036(2) 0.059(2) 0.046(2) -0.019(2) 0.003(2) -0.010(2) C17B 0.037(2) 0.053(2) 0.052(2) 0.000(2) 0.010(2) 0.005(2) N1C 0.037(2) 0.062(2) 0.054(2) 0.011(2) 0.0086(14) -0.0018(15) C1C 0.057(3) 0.063(3) 0.060(3) 0.007(2) 0.015(2) -0.006(2) C2C 0.082(4) 0.078(4) 0.093(4) 0.013(3) 0.015(3) 0.013(3) C3C 0.164(8) 0.067(4) 0.159(8) 0.009(5) 0.055(6) 0.032(5) C4C 0.186(9) 0.077(5) 0.175(9) -0.051(5) 0.058(7) -0.061(5) C5C 0.156(7) 0.121(6) 0.105(6) -0.014(5) -0.033(5) -0.041(5) C6C 0.088(4) 0.075(4) 0.095(4) 0.003(3) -0.017(3) -0.009(3) C7C 0.039(2) 0.063(3) 0.057(3) 0.006(2) 0.000(2) 0.000(2) C8C 0.079(3) 0.076(3) 0.062(3) 0.003(3) 0.024(2) 0.009(3) C9C 0.100(4) 0.077(4) 0.107(5) -0.024(3) 0.031(4) 0.013(3) C10C 0.110(5) 0.051(3) 0.123(6) -0.001(3) 0.011(4) 0.001(3) C11C 0.126(7) 0.226(12) 0.133(8) -0.052(8) 0.021(6) -0.037(7) C12C 0.186(9) 0.093(5) 0.138(7) 0.053(5) 0.013(6) -0.004(5) C13C 0.091(4) 0.065(3) 0.064(3) 0.016(2) 0.028(3) -0.001(3) N1D 0.033(2) 0.052(2) 0.049(2) 0.0093(15) 0.0112(13) 0.0033(13) C1D 0.047(2) 0.051(2) 0.046(2) 0.003(2) 0.002(2) -0.007(2) C2D 0.067(3) 0.051(2) 0.056(3) 0.000(2) 0.001(2) -0.005(2) C3D 0.085(3) 0.056(3) 0.066(3) -0.004(2) 0.009(3) 0.003(2) C4D 0.113(4) 0.051(3) 0.071(3) -0.018(2) 0.004(3) -0.011(3) C5D 0.102(4) 0.072(3) 0.070(3) -0.020(3) -0.009(3) -0.013(3) C6D 0.074(3) 0.066(3) 0.068(3) 0.003(2) -0.006(3) -0.009(2) C7D 0.054(2) 0.056(3) 0.068(3) 0.016(2) 0.014(2) 0.016(2) C8D 0.088(4) 0.063(3) 0.106(5) 0.005(3) 0.044(3) 0.018(3) C9D 0.099(4) 0.084(4) 0.066(3) -0.003(3) 0.022(3) 0.018(3) C10D 0.154(6) 0.059(4) 0.110(5) -0.010(3) 0.025(5) 0.005(4) C11D 0.116(5) 0.060(3) 0.109(5) 0.013(3) 0.018(4) -0.020(3) C12D 0.101(4) 0.059(3) 0.069(3) 0.016(3) 0.018(3) 0.007(3) C13D 0.083(3) 0.052(2) 0.045(2) 0.009(2) 0.017(2) 0.012(2) _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 Co1A N2A 1.863(3) . ? Co1A N1A 1.878(3) . ? Co1A N3A 1.882(3) . ? Co1A N4A 1.889(3) . ? Co1A C9E 2.002(4) . ? Co1A C9A 2.002(4) . ? Co1A N6A 2.057(3) . ? O1A N1A 1.353(4) . ? O2A N2A 1.352(3) . ? O3A N3A 1.352(4) . ? O4A N4A 1.338(4) . ? O5A C17A 1.235(5) . ? O6A C17A 1.222(5) . ? N1A C1A 1.305(4) . ? N2A C2A 1.300(4) . ? N3A C3A 1.287(5) . ? N4A C4A 1.295(5) . ? N6A C16A 1.338(4) . ? N6A C12A 1.349(4) . ? C1A C2A 1.475(5) . ? C1A C5A 1.481(5) . ? C2A C6A 1.487(5) . ? C3A C4A 1.474(5) . ? C3A C7A 1.486(5) . ? C4A C8A 1.502(6) . ? C9A C10A 1.505(6) . ? C10A C11A 1.446(8) . ? C11A N5A 1.117(7) . ? C9E C10E 1.4996(10) . ? C10E C11E 1.4710(10) . ? C11E N5E 1.1011(10) . ? C12A C13A 1.377(5) . ? C13A C14A 1.376(5) . ? C14A C15A 1.388(5) . ? C14A C17A 1.527(5) . ? C15A C16A 1.383(5) . ? Co1B N3B 1.873(3) . ? Co1B N4B 1.878(3) . ? Co1B N2B 1.878(3) . ? Co1B N1B 1.883(3) . ? Co1B C9B 1.995(4) . ? Co1B N6B 2.050(3) . ? O1B N1B 1.348(4) . ? O2B N2B 1.353(4) . ? O3B N3B 1.357(4) . ? O4B N4B 1.344(4) . ? O5B C17B 1.244(5) . ? O6B C17B 1.233(5) . ? N1B C1B 1.290(5) . ? N2B C2B 1.298(5) . ? N3B C3B 1.295(5) . ? N4B C4B 1.305(5) . ? N5B C11B 1.129(6) . ? N6B C12B 1.340(4) . ? N6B C16B 1.353(4) . ? C1B C2B 1.461(6) . ? C1B C5B 1.489(6) . ? C2B C6B 1.503(6) . ? C3B C4B 1.455(6) . ? C3B C7B 1.493(6) . ? C4B C8B 1.486(6) . ? C9B C10B 1.491(6) . ? C10B C11B 1.462(6) . ? C12B C13B 1.379(5) . ? C13B C14B 1.372(5) . ? C14B C15B 1.383(5) . ? C14B C17B 1.514(5) . ? C15B C16B 1.376(5) . ? N1C C7C 1.501(5) . ? N1C C1C 1.505(5) . ? C1C C6C 1.5297(10) . ? C1C C2C 1.5303(10) . ? C2C C3C 1.5308(10) . ? C3C C4C 1.5314(10) . ? C4C C5C 1.5309(10) . ? C5C C6C 1.5306(10) . ? C7C C13C 1.5295(10) . ? C7C C8C 1.5299(10) . ? C8C C9C 1.5296(10) . ? C9C C10C 1.5286(10) . ? C10C C11C 1.5279(10) . ? C11C C12C 1.5281(10) . ? C12C C13C 1.5283(10) . ? N1D C7D 1.493(5) . ? N1D C1D 1.501(5) . ? C1D C2D 1.5294(10) . ? C1D C6D 1.5301(10) . ? C2D C3D 1.5298(10) . ? C3D C4D 1.5292(10) . ? C4D C5D 1.5299(10) . ? C5D C6D 1.5304(10) . ? C7D C8D 1.5284(10) . ? C7D C13D 1.5292(10) . ? C8D C9D 1.5279(10) . ? C9D C10D 1.5291(10) . ? C10D C11D 1.5290(10) . ? C11D C12D 1.5299(10) . ? C12D C13D 1.5296(10) . ? 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 N2A Co1A N1A 81.41(12) . . ? N2A Co1A N3A 179.41(12) . . ? N1A Co1A N3A 99.00(13) . . ? N2A Co1A N4A 98.25(13) . . ? N1A Co1A N4A 179.36(12) . . ? N3A Co1A N4A 81.35(13) . . ? N2A Co1A C9E 92.61(14) . . ? N1A Co1A C9E 90.7(2) . . ? N3A Co1A C9E 87.82(15) . . ? N4A Co1A C9E 88.8(2) . . ? N2A Co1A C9A 92.61(14) . . ? N1A Co1A C9A 90.7(2) . . ? N3A Co1A C9A 87.82(15) . . ? N4A Co1A C9A 88.8(2) . . ? N2A Co1A N6A 89.14(11) . . ? N1A Co1A N6A 89.53(12) . . ? N3A Co1A N6A 90.43(12) . . ? N4A Co1A N6A 91.00(12) . . ? C9E Co1A N6A 178.25(14) . . ? C9A Co1A N6A 178.25(14) . . ? C1A N1A O1A 120.1(3) . . ? C1A N1A Co1A 117.1(2) . . ? O1A N1A Co1A 122.8(2) . . ? C2A N2A O2A 118.9(3) . . ? C2A N2A Co1A 117.6(2) . . ? O2A N2A Co1A 123.3(2) . . ? C3A N3A O3A 119.8(3) . . ? C3A N3A Co1A 117.0(3) . . ? O3A N3A Co1A 123.1(2) . . ? C4A N4A O4A 120.3(3) . . ? C4A N4A Co1A 116.7(3) . . ? O4A N4A Co1A 123.0(2) . . ? C16A N6A C12A 117.0(3) . . ? C16A N6A Co1A 120.8(2) . . ? C12A N6A Co1A 122.1(2) . . ? N1A C1A C2A 111.6(3) . . ? N1A C1A C5A 124.3(3) . . ? C2A C1A C5A 124.1(3) . . ? N2A C2A C1A 111.8(3) . . ? N2A C2A C6A 122.6(3) . . ? C1A C2A C6A 125.6(3) . . ? N3A C3A C4A 112.6(3) . . ? N3A C3A C7A 124.1(4) . . ? C4A C3A C7A 123.3(4) . . ? N4A C4A C3A 112.2(3) . . ? N4A C4A C8A 122.6(4) . . ? C3A C4A C8A 125.2(4) . . ? C10A C9A Co1A 121.6(3) . . ? C11A C10A C9A 116.9(5) . . ? N5A C11A C10A 178.8(7) . . ? C10E C9E Co1A 128.6(7) . . ? C11E C10E C9E 114.8(8) . . ? N5E C11E C10E 174.2(13) . . ? N6A C12A C13A 122.7(3) . . ? C14A C13A C12A 120.1(3) . . ? C13A C14A C15A 117.5(3) . . ? C13A C14A C17A 122.1(3) . . ? C15A C14A C17A 120.4(3) . . ? C16A C15A C14A 119.4(3) . . ? N6A C16A C15A 123.2(3) . . ? O6A C17A O5A 127.3(4) . . ? O6A C17A C14A 116.7(4) . . ? O5A C17A C14A 116.0(4) . . ? N3B Co1B N4B 81.38(14) . . ? N3B Co1B N2B 179.04(13) . . ? N4B Co1B N2B 98.68(14) . . ? N3B Co1B N1B 98.76(14) . . ? N4B Co1B N1B 179.55(13) . . ? N2B Co1B N1B 81.17(14) . . ? N3B Co1B C9B 90.1(2) . . ? N4B Co1B C9B 88.0(2) . . ? N2B Co1B C9B 90.9(2) . . ? N1B Co1B C9B 92.5(2) . . ? N3B Co1B N6B 89.88(12) . . ? N4B Co1B N6B 89.52(13) . . ? N2B Co1B N6B 89.16(12) . . ? N1B Co1B N6B 90.06(12) . . ? C9B Co1B N6B 177.45(15) . . ? C1B N1B O1B 119.9(3) . . ? C1B N1B Co1B 116.9(3) . . ? O1B N1B Co1B 123.1(3) . . ? C2B N2B O2B 119.9(3) . . ? C2B N2B Co1B 116.6(3) . . ? O2B N2B Co1B 123.2(3) . . ? C3B N3B O3B 120.6(3) . . ? C3B N3B Co1B 116.7(3) . . ? O3B N3B Co1B 122.5(3) . . ? C4B N4B O4B 120.5(3) . . ? C4B N4B Co1B 116.7(3) . . ? O4B N4B Co1B 122.8(3) . . ? C12B N6B C16B 117.1(3) . . ? C12B N6B Co1B 120.9(2) . . ? C16B N6B Co1B 121.9(2) . . ? N1B C1B C2B 112.4(3) . . ? N1B C1B C5B 123.4(4) . . ? C2B C1B C5B 124.2(4) . . ? N2B C2B C1B 112.4(4) . . ? N2B C2B C6B 122.8(4) . . ? C1B C2B C6B 124.8(4) . . ? N3B C3B C4B 112.9(4) . . ? N3B C3B C7B 123.8(4) . . ? C4B C3B C7B 123.3(4) . . ? N4B C4B C3B 111.9(4) . . ? N4B C4B C8B 122.8(4) . . ? C3B C4B C8B 125.3(4) . . ? C10B C9B Co1B 117.8(3) . . ? C11B C10B C9B 112.2(4) . . ? N5B C11B C10B 179.5(8) . . ? N6B C12B C13B 122.9(3) . . ? C14B C13B C12B 119.9(3) . . ? C13B C14B C15B 117.6(3) . . ? C13B C14B C17B 121.2(3) . . ? C15B C14B C17B 121.2(3) . . ? C16B C15B C14B 120.0(3) . . ? N6B C16B C15B 122.4(3) . . ? O6B C17B O5B 125.5(4) . . ? O6B C17B C14B 117.0(4) . . ? O5B C17B C14B 117.5(4) . . ? C7C N1C C1C 118.6(3) . . ? N1C C1C C6C 111.2(3) . . ? N1C C1C C2C 108.4(3) . . ? C6C C1C C2C 111.0(4) . . ? C1C C2C C3C 110.9(4) . . ? C2C C3C C4C 113.9(5) . . ? C5C C4C C3C 109.9(5) . . ? C6C C5C C4C 113.0(5) . . ? C1C C6C C5C 110.2(4) . . ? N1C C7C C13C 110.2(3) . . ? N1C C7C C8C 107.2(3) . . ? C13C C7C C8C 113.2(4) . . ? C9C C8C C7C 114.3(4) . . ? C10C C9C C8C 111.4(4) . . ? C11C C10C C9C 118.9(6) . . ? C12C C11C C10C 111.7(7) . . ? C11C C12C C13C 120.0(7) . . ? C12C C13C C7C 113.3(4) . . ? C7D N1D C1D 115.8(3) . . ? N1D C1D C2D 106.7(3) . . ? N1D C1D C6D 114.5(3) . . ? C2D C1D C6D 111.0(3) . . ? C1D C2D C3D 112.2(3) . . ? C4D C3D C2D 110.7(3) . . ? C3D C4D C5D 111.4(4) . . ? C4D C5D C6D 111.7(4) . . ? C1D C6D C5D 110.6(3) . . ? N1D C7D C8D 107.5(3) . . ? N1D C7D C13D 110.6(3) . . ? C8D C7D C13D 117.1(4) . . ? C9D C8D C7D 112.3(4) . . ? C8D C9D C10D 108.7(5) . . ? C9D C10D C11D 112.5(4) . . ? C10D C11D C12D 116.9(5) . . ? C13D C12D C11D 112.3(4) . . ? C7D C13D C12D 115.4(4) . . ? 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 N2A Co1A N1A C1A -5.1(3) . . . . ? N3A Co1A N1A C1A 174.5(3) . . . . ? N4A Co1A N1A C1A -62.8(112) . . . . ? C9E Co1A N1A C1A -97.6(3) . . . . ? C9A Co1A N1A C1A -97.6(3) . . . . ? N6A Co1A N1A C1A 84.1(3) . . . . ? N2A Co1A N1A O1A 176.4(3) . . . . ? N3A Co1A N1A O1A -4.0(3) . . . . ? N4A Co1A N1A O1A 118.7(110) . . . . ? C9E Co1A N1A O1A 83.9(3) . . . . ? C9A Co1A N1A O1A 83.9(3) . . . . ? N6A Co1A N1A O1A -94.4(3) . . . . ? N1A Co1A N2A C2A 6.9(2) . . . . ? N3A Co1A N2A C2A -126.2(126) . . . . ? N4A Co1A N2A C2A -173.6(2) . . . . ? C9E Co1A N2A C2A 97.3(3) . . . . ? C9A Co1A N2A C2A 97.3(3) . . . . ? N6A Co1A N2A C2A -82.7(3) . . . . ? N1A Co1A N2A O2A -179.0(3) . . . . ? N3A Co1A N2A O2A 47.9(127) . . . . ? N4A Co1A N2A O2A 0.5(3) . . . . ? C9E Co1A N2A O2A -88.6(3) . . . . ? C9A Co1A N2A O2A -88.6(3) . . . . ? N6A Co1A N2A O2A 91.4(2) . . . . ? N2A Co1A N3A C3A -44.4(127) . . . . ? N1A Co1A N3A C3A -177.5(3) . . . . ? N4A Co1A N3A C3A 3.1(3) . . . . ? C9E Co1A N3A C3A 92.1(3) . . . . ? C9A Co1A N3A C3A 92.1(3) . . . . ? N6A Co1A N3A C3A -87.9(3) . . . . ? N2A Co1A N3A O3A 133.3(126) . . . . ? N1A Co1A N3A O3A 0.3(3) . . . . ? N4A Co1A N3A O3A -179.2(3) . . . . ? C9E Co1A N3A O3A -90.1(3) . . . . ? C9A Co1A N3A O3A -90.1(3) . . . . ? N6A Co1A N3A O3A 89.9(3) . . . . ? N2A Co1A N4A C4A 177.5(3) . . . . ? N1A Co1A N4A C4A -124.8(110) . . . . ? N3A Co1A N4A C4A -2.0(3) . . . . ? C9E Co1A N4A C4A -90.0(3) . . . . ? C9A Co1A N4A C4A -90.0(3) . . . . ? N6A Co1A N4A C4A 88.2(3) . . . . ? N2A Co1A N4A O4A -2.3(3) . . . . ? N1A Co1A N4A O4A 55.3(112) . . . . ? N3A Co1A N4A O4A 178.1(3) . . . . ? C9E Co1A N4A O4A 90.2(3) . . . . ? C9A Co1A N4A O4A 90.2(3) . . . . ? N6A Co1A N4A O4A -91.6(3) . . . . ? N2A Co1A N6A C16A -43.9(3) . . . . ? N1A Co1A N6A C16A -125.4(3) . . . . ? N3A Co1A N6A C16A 135.6(3) . . . . ? N4A Co1A N6A C16A 54.3(3) . . . . ? C9E Co1A N6A C16A 136.2(48) . . . . ? C9A Co1A N6A C16A 136.2(48) . . . . ? N2A Co1A N6A C12A 134.4(3) . . . . ? N1A Co1A N6A C12A 52.9(3) . . . . ? N3A Co1A N6A C12A -46.1(3) . . . . ? N4A Co1A N6A C12A -127.4(3) . . . . ? C9E Co1A N6A C12A -45.5(50) . . . . ? C9A Co1A N6A C12A -45.5(50) . . . . ? O1A N1A C1A C2A -178.8(3) . . . . ? Co1A N1A C1A C2A 2.6(4) . . . . ? O1A N1A C1A C5A 0.4(5) . . . . ? Co1A N1A C1A C5A -178.1(3) . . . . ? O2A N2A C2A C1A 178.5(3) . . . . ? Co1A N2A C2A C1A -7.2(4) . . . . ? O2A N2A C2A C6A -1.8(5) . . . . ? Co1A N2A C2A C6A 172.6(3) . . . . ? N1A C1A C2A N2A 2.8(4) . . . . ? C5A C1A C2A N2A -176.4(4) . . . . ? N1A C1A C2A C6A -177.0(3) . . . . ? C5A C1A C2A C6A 3.8(6) . . . . ? O3A N3A C3A C4A 178.8(3) . . . . ? Co1A N3A C3A C4A -3.4(4) . . . . ? O3A N3A C3A C7A -3.0(6) . . . . ? Co1A N3A C3A C7A 174.9(3) . . . . ? O4A N4A C4A C3A -179.4(3) . . . . ? Co1A N4A C4A C3A 0.8(4) . . . . ? O4A N4A C4A C8A -2.0(5) . . . . ? Co1A N4A C4A C8A 178.1(3) . . . . ? N3A C3A C4A N4A 1.6(5) . . . . ? C7A C3A C4A N4A -176.6(4) . . . . ? N3A C3A C4A C8A -175.6(4) . . . . ? C7A C3A C4A C8A 6.1(6) . . . . ? N2A Co1A C9A C10A 24.4(4) . . . . ? N1A Co1A C9A C10A 105.8(4) . . . . ? N3A Co1A C9A C10A -155.2(4) . . . . ? N4A Co1A C9A C10A -73.8(4) . . . . ? C9E Co1A C9A C10A 0.0(1000) . . . . ? N6A Co1A C9A C10A -155.7(47) . . . . ? Co1A C9A C10A C11A -78.4(6) . . . . ? C9A C10A C11A N5A -114.7(378) . . . . ? N2A Co1A C9E C10E -56.8(5) . . . . ? N1A Co1A C9E C10E 24.6(6) . . . . ? N3A Co1A C9E C10E 123.6(6) . . . . ? N4A Co1A C9E C10E -155.0(6) . . . . ? C9A Co1A C9E C10E 0.0(1000) . . . . ? N6A Co1A C9E C10E 123.0(48) . . . . ? Co1A C9E C10E C11E 67.8(18) . . . . ? C9E C10E C11E N5E 153.0(264) . . . . ? C16A N6A C12A C13A -1.0(5) . . . . ? Co1A N6A C12A C13A -179.4(3) . . . . ? N6A C12A C13A C14A 0.8(6) . . . . ? C12A C13A C14A C15A 0.1(6) . . . . ? C12A C13A C14A C17A -178.4(4) . . . . ? C13A C14A C15A C16A -0.7(5) . . . . ? C17A C14A C15A C16A 177.8(3) . . . . ? C12A N6A C16A C15A 0.3(5) . . . . ? Co1A N6A C16A C15A 178.7(3) . . . . ? C14A C15A C16A N6A 0.5(6) . . . . ? C13A C14A C17A O6A 177.1(4) . . . . ? C15A C14A C17A O6A -1.3(6) . . . . ? C13A C14A C17A O5A -2.6(6) . . . . ? C15A C14A C17A O5A 178.9(4) . . . . ? N3B Co1B N1B C1B 172.9(3) . . . . ? N4B Co1B N1B C1B 64.7(179) . . . . ? N2B Co1B N1B C1B -6.2(3) . . . . ? C9B Co1B N1B C1B -96.7(3) . . . . ? N6B Co1B N1B C1B 83.0(3) . . . . ? N3B Co1B N1B O1B -3.4(3) . . . . ? N4B Co1B N1B O1B -111.5(178) . . . . ? N2B Co1B N1B O1B 177.6(3) . . . . ? C9B Co1B N1B O1B 87.1(3) . . . . ? N6B Co1B N1B O1B -93.3(3) . . . . ? N3B Co1B N2B C2B -78.8(83) . . . . ? N4B Co1B N2B C2B -172.7(3) . . . . ? N1B Co1B N2B C2B 6.9(3) . . . . ? C9B Co1B N2B C2B 99.2(3) . . . . ? N6B Co1B N2B C2B -83.3(3) . . . . ? N3B Co1B N2B O2B 95.7(82) . . . . ? N4B Co1B N2B O2B 1.8(3) . . . . ? N1B Co1B N2B O2B -178.6(3) . . . . ? C9B Co1B N2B O2B -86.3(3) . . . . ? N6B Co1B N2B O2B 91.2(3) . . . . ? N4B Co1B N3B C3B 5.6(3) . . . . ? N2B Co1B N3B C3B -88.5(83) . . . . ? N1B Co1B N3B C3B -174.0(3) . . . . ? C9B Co1B N3B C3B 93.5(3) . . . . ? N6B Co1B N3B C3B -83.9(3) . . . . ? N4B Co1B N3B O3B -178.9(3) . . . . ? N2B Co1B N3B O3B 87.0(83) . . . . ? N1B Co1B N3B O3B 1.5(3) . . . . ? C9B Co1B N3B O3B -91.0(3) . . . . ? N6B Co1B N3B O3B 91.6(3) . . . . ? N3B Co1B N4B C4B -5.2(3) . . . . ? N2B Co1B N4B C4B 173.8(3) . . . . ? N1B Co1B N4B C4B 103.0(179) . . . . ? C9B Co1B N4B C4B -95.6(3) . . . . ? N6B Co1B N4B C4B 84.7(3) . . . . ? N3B Co1B N4B O4B 177.4(3) . . . . ? N2B Co1B N4B O4B -3.6(3) . . . . ? N1B Co1B N4B O4B -74.4(179) . . . . ? C9B Co1B N4B O4B 87.0(3) . . . . ? N6B Co1B N4B O4B -92.7(3) . . . . ? N3B Co1B N6B C12B -49.4(3) . . . . ? N4B Co1B N6B C12B -130.8(3) . . . . ? N2B Co1B N6B C12B 130.5(3) . . . . ? N1B Co1B N6B C12B 49.4(3) . . . . ? C9B Co1B N6B C12B -138.9(32) . . . . ? N3B Co1B N6B C16B 129.1(3) . . . . ? N4B Co1B N6B C16B 47.7(3) . . . . ? N2B Co1B N6B C16B -51.0(3) . . . . ? N1B Co1B N6B C16B -132.2(3) . . . . ? C9B Co1B N6B C16B 39.6(34) . . . . ? O1B N1B C1B C2B -179.2(3) . . . . ? Co1B N1B C1B C2B 4.4(4) . . . . ? O1B N1B C1B C5B 1.2(6) . . . . ? Co1B N1B C1B C5B -175.1(4) . . . . ? O2B N2B C2B C1B 179.0(3) . . . . ? Co1B N2B C2B C1B -6.3(4) . . . . ? O2B N2B C2B C6B -1.7(6) . . . . ? Co1B N2B C2B C6B 173.0(3) . . . . ? N1B C1B C2B N2B 1.2(5) . . . . ? C5B C1B C2B N2B -179.2(4) . . . . ? N1B C1B C2B C6B -178.1(4) . . . . ? C5B C1B C2B C6B 1.5(7) . . . . ? O3B N3B C3B C4B 179.5(3) . . . . ? Co1B N3B C3B C4B -4.9(5) . . . . ? O3B N3B C3B C7B -1.8(6) . . . . ? Co1B N3B C3B C7B 173.7(4) . . . . ? O4B N4B C4B C3B -178.6(3) . . . . ? Co1B N4B C4B C3B 4.0(5) . . . . ? O4B N4B C4B C8B 2.3(6) . . . . ? Co1B N4B C4B C8B -175.2(4) . . . . ? N3B C3B C4B N4B 0.6(5) . . . . ? C7B C3B C4B N4B -178.1(4) . . . . ? N3B C3B C4B C8B 179.7(4) . . . . ? C7B C3B C4B C8B 1.0(7) . . . . ? N3B Co1B C9B C10B 65.2(4) . . . . ? N4B Co1B C9B C10B 146.6(4) . . . . ? N2B Co1B C9B C10B -114.8(4) . . . . ? N1B Co1B C9B C10B -33.6(4) . . . . ? N6B Co1B C9B C10B 154.6(31) . . . . ? Co1B C9B C10B C11B 179.3(4) . . . . ? C9B C10B C11B N5B -66.3(711) . . . . ? C16B N6B C12B C13B -0.7(6) . . . . ? Co1B N6B C12B C13B 177.8(3) . . . . ? N6B C12B C13B C14B 0.7(6) . . . . ? C12B C13B C14B C15B 0.4(6) . . . . ? C12B C13B C14B C17B -178.9(4) . . . . ? C13B C14B C15B C16B -1.5(6) . . . . ? C17B C14B C15B C16B 177.8(4) . . . . ? C12B N6B C16B C15B -0.4(6) . . . . ? Co1B N6B C16B C15B -178.9(3) . . . . ? C14B C15B C16B N6B 1.5(6) . . . . ? C13B C14B C17B O6B 4.3(6) . . . . ? C15B C14B C17B O6B -175.0(4) . . . . ? C13B C14B C17B O5B -175.1(4) . . . . ? C15B C14B C17B O5B 5.6(6) . . . . ? C7C N1C C1C C6C 57.8(5) . . . . ? C7C N1C C1C C2C -179.9(3) . . . . ? N1C C1C C2C C3C -177.9(4) . . . . ? C6C C1C C2C C3C -55.5(6) . . . . ? C1C C2C C3C C4C 53.5(8) . . . . ? C2C C3C C4C C5C -51.6(9) . . . . ? C3C C4C C5C C6C 53.3(9) . . . . ? N1C C1C C6C C5C 177.9(4) . . . . ? C2C C1C C6C C5C 57.2(6) . . . . ? C4C C5C C6C C1C -56.9(8) . . . . ? C1C N1C C7C C13C 57.9(4) . . . . ? C1C N1C C7C C8C -178.6(3) . . . . ? N1C C7C C8C C9C 176.2(4) . . . . ? C13C C7C C8C C9C -62.1(5) . . . . ? C7C C8C C9C C10C 67.0(6) . . . . ? C8C C9C C10C C11C -89.9(7) . . . . ? C9C C10C C11C C12C 57.9(9) . . . . ? C10C C11C C12C C13C 18.0(11) . . . . ? C11C C12C C13C C7C -78.7(9) . . . . ? N1C C7C C13C C12C -158.8(5) . . . . ? C8C C7C C13C C12C 81.2(6) . . . . ? C7D N1D C1D C2D 178.6(3) . . . . ? C7D N1D C1D C6D -58.1(4) . . . . ? N1D C1D C2D C3D -179.1(3) . . . . ? C6D C1D C2D C3D 55.5(5) . . . . ? C1D C2D C3D C4D -54.7(5) . . . . ? C2D C3D C4D C5D 54.4(6) . . . . ? C3D C4D C5D C6D -55.8(6) . . . . ? N1D C1D C6D C5D -176.3(3) . . . . ? C2D C1D C6D C5D -55.4(5) . . . . ? C4D C5D C6D C1D 55.9(6) . . . . ? C1D N1D C7D C8D 167.5(3) . . . . ? C1D N1D C7D C13D -63.4(4) . . . . ? N1D C7D C8D C9D 83.5(5) . . . . ? C13D C7D C8D C9D -41.7(6) . . . . ? C7D C8D C9D C10D 93.6(5) . . . . ? C8D C9D C10D C11D -78.8(6) . . . . ? C9D C10D C11D C12D 58.2(8) . . . . ? C10D C11D C12D C13D -70.5(6) . . . . ? N1D C7D C13D C12D -161.8(4) . . . . ? C8D C7D C13D C12D -38.1(6) . . . . ? C11D C12D C13D C7D 83.7(5) . . . . ? _refine_diff_density_max .703 _refine_diff_density_min -.967 _refine_diff_density_rms .076 #===END data_8-6 _audit_creation_method SHELXL _chemical_name_systematic ; [(2-Cyanoethyl-C^1^)bis(dimethylglyoximato-N,N') (isonicotinic acid-N)cobalt(III)] [cyclohexylcyclooctylamine] ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural '(C17 H23 Co N6 O6)(C14 H 27 N)' _chemical_formula_analytical ? _chemical_formula_sum 'C31 H50 Co N7 O6' _chemical_formula_weight 675.71 _chemical_melting_point ? _chemical_compound_source 'Synthesized' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Co' 'Co' .3494 .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 'P21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 17.556(3) _cell_length_b 16.604(3) _cell_length_c 24.058(3) _cell_angle_alpha 90 _cell_angle_beta 95.817(11) _cell_angle_gamma 90 _cell_volume 6977.1(19) _cell_formula_units_Z 8 _cell_measurement_temperature 296 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.57 _cell_measurement_theta_max 14.985 _exptl_crystal_description plate _exptl_crystal_colour orange-red _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.50 _exptl_crystal_size_min 0.40 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.287 _exptl_crystal_density_method ? _exptl_crystal_F_000 2880 _exptl_absorpt_coefficient_mu 0.542 _exptl_absorpt_correction_type 'psi-scan' _exptl_absorpt_correction_T_min 0.8364 _exptl_absorpt_correction_T_max 1.0000 _exptl_special_details ; ? ; _diffrn_ambient_temperature 296 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus rotating anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'Rigaku AFC-5R' _diffrn_measurement_method '\w scan' _diffrn_standards_number 3 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15995 _diffrn_reflns_av_R_equivalents 0.021 _diffrn_reflns_av_sigmaI/netI 0.0618 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 27.54 _reflns_number_total 15995 _reflns_number_observed 8324 _reflns_observed_criterion >2\s(I) _computing_data_correction ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_cell_refinement ; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation, 1988) ; _computing_data_reduction ; TEXSAN (Molecular Structure Corporation, 1993) ; _computing_structure_solution ; The structure of [(2-Cyanoethyl-C^1^)bis(dimethylglyoximato-N,N') (isonicotinic acid-N)cobalt(III)][dicyclohexylamine] was used as initial model since it is isostructural to this crystal. ; _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics 'SV (Nemoto & Ohashi, 1997)' _computing_publication_material 'SHELXL-93 (Sheldrick, 1993)' _refine_special_details ; Refinement on F^2^ for ALL reflections except for 2493 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R- factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+( 0.1536P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13502 _refine_ls_number_parameters 812 _refine_ls_number_restraints 47 _refine_ls_R_factor_all 0.1586 _refine_ls_R_factor_obs 0.0761 _refine_ls_wR_factor_all 0.2737 _refine_ls_wR_factor_obs 0.2215 _refine_ls_goodness_of_fit_all 1.067 _refine_ls_goodness_of_fit_obs 1.240 _refine_ls_restrained_S_all 1.111 _refine_ls_restrained_S_obs 1.273 _refine_ls_shift/esd_max 0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group Co1A Co 0.66961(3) 0.31200(3) 1.14804(2) 0.0428(2) Uani 1 d . . O1A O 0.7092(2) 0.4690(2) 1.18902(14) 0.0680(9) Uani 1 d . . H1A H 0.7433 0.4030 1.2271 0.102 Uiso 1 d . . O2A O 0.5816(2) 0.2689(2) 1.04669(13) 0.0568(8) Uani 1 d . . H2A H 0.5984 0.2216 1.0787 0.085 Uiso 1 d . . O3A O 0.7550(2) 0.3546(2) 1.25121(14) 0.0688(9) Uani 1 d . . O4A O 0.6230(2) 0.1558(2) 1.10970(15) 0.0626(9) Uani 1 d . . O5A O 1.0308(2) 0.3265(3) 1.0467(2) 0.109(2) Uani 1 d . . O6A O 0.9711(3) 0.2418(3) 0.9856(2) 0.125(2) Uani 1 d . . N1A N 0.6752(2) 0.4252(2) 1.14583(15) 0.0489(9) Uani 1 d . . N2A N 0.6140(2) 0.3287(2) 1.07868(14) 0.0447(8) Uani 1 d . . N3A N 0.7244(2) 0.2942(2) 1.21817(15) 0.0525(9) Uani 1 d . . N4A N 0.6623(2) 0.1998(2) 1.1507(2) 0.0501(9) Uani 1 d . . N6A N 0.7691(2) 0.3044(2) 1.10931(14) 0.0423(8) Uani 1 d . . C1A C 0.6466(3) 0.4599(3) 1.1006(2) 0.0554(11) Uani 1 d . . C2A C 0.6110(2) 0.4012(3) 1.0600(2) 0.0520(11) Uani 1 d . . C3A C 0.7348(3) 0.2195(3) 1.2337(2) 0.0580(12) Uani 1 d . . C4A C 0.6963(3) 0.1632(3) 1.1940(2) 0.0568(12) Uani 1 d . . C5A C 0.6458(4) 0.5489(3) 1.0918(3) 0.083(2) Uani 1 d . . H5A1 H 0.6725(4) 0.5748(3) 1.1238(3) 0.125 Uiso 1 calc R . H5A2 H 0.5939(4) 0.5676(3) 1.0870(3) 0.125 Uiso 1 calc R . H5A3 H 0.6706(4) 0.5615(3) 1.0592(3) 0.125 Uiso 1 calc R . C6A C 0.5740(3) 0.4220(4) 1.0030(2) 0.075(2) Uani 1 d . . H6A1 H 0.5550(3) 0.3738(4) 0.9844(2) 0.113 Uiso 1 calc R . H6A2 H 0.6110(3) 0.4469(4) 0.9818(2) 0.113 Uiso 1 calc R . H6A3 H 0.5324(3) 0.4585(4) 1.0063(2) 0.113 Uiso 1 calc R . C7A C 0.7788(4) 0.1962(4) 1.2870(2) 0.084(2) Uani 1 d . . H7A1 H 0.7989(4) 0.2436(4) 1.3060(2) 0.126 Uiso 1 calc R . H7A2 H 0.8203(4) 0.1615(4) 1.2794(2) 0.126 Uiso 1 calc R . H7A3 H 0.7458(4) 0.1683(4) 1.3100(2) 0.126 Uiso 1 calc R . C8A C 0.6928(4) 0.0741(3) 1.2015(3) 0.085(2) Uani 1 d . . H8A1 H 0.6641(4) 0.0504(3) 1.1696(3) 0.127 Uiso 1 calc R . H8A2 H 0.6682(4) 0.0622(3) 1.2345(3) 0.127 Uiso 1 calc R . H8A3 H 0.7437(4) 0.0525(3) 1.2055(3) 0.127 Uiso 1 calc R . C9A C 0.5745(2) 0.3178(3) 1.1874(2) 0.0664(14) Uani 0.611(7) d PD 1 H9A1 H 0.5806(2) 0.2783(3) 1.2172(2) 0.100 Uiso 0.611(7) calc PR 1 H9A2 H 0.5750(2) 0.3702(3) 1.2053(2) 0.100 Uiso 0.611(7) calc PR 1 C10A C 0.4953(3) 0.3064(4) 1.1589(3) 0.075(2) Uani 0.611(7) d PD 1 H10A H 0.4613(3) 0.2935(4) 1.1870(3) 0.113 Uiso 0.611(7) calc PR 1 H10B H 0.4958(3) 0.2604(4) 1.1340(3) 0.113 Uiso 0.611(7) calc PR 1 C11A C 0.4632(5) 0.3757(4) 1.1263(4) 0.075(2) Uiso 0.611(7) d PD 1 N5A N 0.4352(3) 0.4225(4) 1.0989(3) 0.149(3) Uani 0.611(7) d PD 1 C9E C 0.5745(2) 0.3178(3) 1.1874(2) 0.0664(14) Uani 0.389(7) d PD 2 H9E1 H 0.5425(6) 0.2734(5) 1.1729(3) 0.100 Uiso 0.389(7) calc PR 2 H9E2 H 0.5903(6) 0.3050(5) 1.2262(3) 0.100 Uiso 0.389(7) calc PR 2 C10E C 0.5223(6) 0.3891(5) 1.1883(3) 0.075(2) Uani 0.389(7) d PD 2 H10C H 0.4888(6) 0.3805(5) 1.2174(3) 0.113 Uiso 0.389(7) calc PR 2 H10D H 0.5534(6) 0.4360(5) 1.1989(3) 0.113 Uiso 0.389(7) calc PR 2 C11E C 0.4744(7) 0.4080(9) 1.1362(4) 0.075(2) Uiso 0.389(7) d PD 2 N5E N 0.4352(3) 0.4225(4) 1.0989(3) 0.149(3) Uani 0.389(7) d PD 2 C12A C 0.8334(3) 0.3423(3) 1.1293(2) 0.0580(12) Uani 1 d . . H12A H 0.8332(3) 0.3726(3) 1.1618(2) 0.087 Uiso 1 calc R . C13A C 0.9003(3) 0.3380(3) 1.1034(2) 0.0660(14) Uani 1 d . . H13A H 0.9438(3) 0.3652(3) 1.1186(2) 0.099 Uiso 1 calc R . C14A C 0.9024(2) 0.2942(3) 1.0556(2) 0.0531(11) Uani 1 d . . C15A C 0.8352(3) 0.2545(3) 1.0348(2) 0.0542(11) Uani 1 d . . H15A H 0.8341(3) 0.2240(3) 1.0023(2) 0.081 Uiso 1 calc R . C16A C 0.7709(2) 0.2609(3) 1.0626(2) 0.0507(10) Uani 1 d . . H16A H 0.7268(2) 0.2339(3) 1.0484(2) 0.076 Uiso 1 calc R . C17A C 0.9751(3) 0.2870(4) 1.0267(3) 0.079(2) Uani 1 d . . Co1B Co 0.58994(3) 0.14408(4) 0.85520(3) 0.0556(2) Uani 1 d . . O1B O 0.6815(2) 0.1700(2) 0.9582(2) 0.0735(10) Uani 1 d . . H1B H 0.6784 0.2187 0.9431 0.110 Uiso 1 d . . O2B O 0.5263(2) -0.0026(3) 0.8114(2) 0.0934(14) Uani 1 d . . H2B H 0.5139 0.0672 0.7755 0.140 Uiso 1 d . . O3B O 0.6512(2) 0.2912(2) 0.9005(2) 0.0763(11) Uani 1 d . . O4B O 0.5045(3) 0.1167(3) 0.7502(2) 0.0985(14) Uani 1 d . . O5B O 0.2234(2) 0.1877(3) 0.9427(2) 0.0927(14) Uani 1 d . . O6B O 0.2852(3) 0.2767(4) 0.9954(3) 0.145(3) Uani 1 d . . N1B N 0.6408(2) 0.1166(3) 0.9252(2) 0.0586(10) Uani 1 d . . N2B N 0.5671(2) 0.0341(3) 0.8548(2) 0.0680(12) Uani 1 d . . N3B N 0.6101(2) 0.2552(3) 0.8567(2) 0.0651(11) Uani 1 d . . N4B N 0.5382(3) 0.1721(4) 0.7853(2) 0.0769(14) Uani 1 d . . N5B N 0.8689(4) 0.1193(5) 0.7827(3) 0.147(3) Uani 1 d . . N6B N 0.4905(2) 0.1656(2) 0.89132(15) 0.0502(9) Uani 1 d . . C1B C 0.6314(3) 0.0442(4) 0.9422(3) 0.0709(14) Uani 1 d . . C2B C 0.5863(3) -0.0054(3) 0.9001(3) 0.073(2) Uani 1 d . . C3B C 0.5744(4) 0.2975(4) 0.8166(3) 0.084(2) Uani 1 d . . C4B C 0.5340(4) 0.2484(5) 0.7732(3) 0.088(2) Uani 1 d . . C5B C 0.6623(5) 0.0142(5) 0.9986(3) 0.114(2) Uani 1 d . . H5B1 H 0.6898(5) 0.0567(5) 1.0189(3) 0.171 Uiso 1 calc R . H5B2 H 0.6962(5) -0.0303(5) 0.9944(3) 0.171 Uiso 1 calc R . H5B3 H 0.6207(5) -0.0032(5) 1.0187(3) 0.171 Uiso 1 calc R . C6B C 0.5616(4) -0.0906(4) 0.9095(4) 0.122(3) Uani 1 d . . H6B1 H 0.5329(4) -0.1105(4) 0.8763(4) 0.183 Uiso 1 calc R . H6B2 H 0.5302(4) -0.0920(4) 0.9399(4) 0.183 Uiso 1 calc R . H6B3 H 0.6060(4) -0.1238(4) 0.9184(4) 0.183 Uiso 1 calc R . C7B C 0.5739(5) 0.3878(5) 0.8145(4) 0.130(3) Uani 1 d . . H7B1 H 0.6039(5) 0.4087(5) 0.8469(4) 0.194 Uiso 1 calc R . H7B2 H 0.5222(5) 0.4069(5) 0.8138(4) 0.194 Uiso 1 calc R . H7B3 H 0.5954(5) 0.4055(5) 0.7814(4) 0.194 Uiso 1 calc R . C8B C 0.4913(5) 0.2809(6) 0.7204(3) 0.146(4) Uani 1 d . . H8B1 H 0.4694(5) 0.2370(6) 0.6982(3) 0.219 Uiso 1 calc R . H8B2 H 0.5260(5) 0.3101(6) 0.6995(3) 0.219 Uiso 1 calc R . H8B3 H 0.4512(5) 0.3162(6) 0.7298(3) 0.219 Uiso 1 calc R . C9B C 0.6839(3) 0.1239(4) 0.8168(3) 0.095(2) Uani 1 d . . H9B1 H 0.6887(3) 0.0661(4) 0.8125(3) 0.142 Uiso 1 calc R . H9B2 H 0.6751(3) 0.1466(4) 0.7796(3) 0.142 Uiso 1 calc R . C10B C 0.7570(4) 0.1536(6) 0.8415(4) 0.130(3) Uani 1 d . . H10A H 0.7683(4) 0.1298(6) 0.8782(4) 0.196 Uiso 1 calc R . H10B H 0.7538(4) 0.2115(6) 0.8463(4) 0.196 Uiso 1 calc R . C11B C 0.8199(4) 0.1353(5) 0.8076(4) 0.119(3) Uani 1 d . . C12B C 0.4909(3) 0.2115(3) 0.9368(2) 0.0558(12) Uani 1 d . . H12B H 0.5375(3) 0.2312(3) 0.9532(2) 0.084 Uiso 1 calc R . C13B C 0.4256(3) 0.2307(3) 0.9602(2) 0.0578(12) Uani 1 d . . H13B H 0.4282(3) 0.2630(3) 0.9919(2) 0.087 Uiso 1 calc R . C14B C 0.3554(2) 0.2020(3) 0.9368(2) 0.0511(11) Uani 1 d . . C15B C 0.3556(3) 0.1533(3) 0.8912(2) 0.0596(12) Uani 1 d . . H15B H 0.3099(3) 0.1313(3) 0.8751(2) 0.089 Uiso 1 calc R . C16B C 0.4223(3) 0.1367(3) 0.8693(2) 0.0580(12) Uani 1 d . . H16B H 0.4207(3) 0.1041(3) 0.8378(2) 0.087 Uiso 1 calc R . C17B C 0.2820(3) 0.2221(4) 0.9609(3) 0.0707(15) Uani 1 d . . N1C N 0.6874(3) 0.1811(3) 0.5705(2) 0.084(2) Uani 1 d . . H1N2 H 0.7139(3) 0.1965(3) 0.5422(2) 0.126 Uiso 1 calc R . H1N1 H 0.6377(3) 0.1791(3) 0.5570(2) 0.126 Uiso 1 calc R . C1C C 0.7120(4) 0.0969(4) 0.5866(3) 0.095(2) Uani 1 d D . H1C H 0.7666(4) 0.0975(4) 0.6000(3) 0.143 Uiso 1 calc R . C2C C 0.7001(5) 0.0412(4) 0.5342(3) 0.114(3) Uani 1 d D . H2C1 H 0.6468(5) 0.0435(4) 0.5190(3) 0.171 Uiso 1 calc R . H2C2 H 0.7308(5) 0.0611(4) 0.5059(3) 0.171 Uiso 1 calc R . C3C C 0.7221(7) -0.0477(5) 0.5477(5) 0.170(4) Uani 1 d D . H3C1 H 0.7769(7) -0.0514(5) 0.5581(5) 0.255 Uiso 1 calc R . H3C2 H 0.7097(7) -0.0806(5) 0.5148(5) 0.255 Uiso 1 calc R . C4C C 0.6783(7) -0.0799(6) 0.5966(6) 0.209(7) Uani 1 d D . H4C1 H 0.6239(7) -0.0826(6) 0.5847(6) 0.313 Uiso 1 calc R . H4C2 H 0.6960(7) -0.1337(6) 0.6070(6) 0.313 Uiso 1 calc R . C5C C 0.6932(8) -0.0219(6) 0.6477(5) 0.209(7) Uani 1 d D . H5C1 H 0.6664(8) -0.0421(6) 0.6782(5) 0.314 Uiso 1 calc R . H5C2 H 0.7475(8) -0.0216(6) 0.6601(5) 0.314 Uiso 1 calc R . C6C C 0.6665(5) 0.0658(4) 0.6340(3) 0.118(3) Uani 1 d D . H6C1 H 0.6121(5) 0.0668(4) 0.6221(3) 0.176 Uiso 1 calc R . H6C2 H 0.6763(5) 0.0997(4) 0.6668(3) 0.176 Uiso 1 calc R . C7C C 0.6958(4) 0.2460(4) 0.6141(4) 0.105(2) Uani 1 d D . H7C H 0.6680(4) 0.2320(4) 0.6461(4) 0.157 Uiso 1 calc R . C8C C 0.6614(5) 0.3196(4) 0.5841(4) 0.121(3) Uani 1 d D . H8C1 H 0.6918(5) 0.3298(4) 0.5533(4) 0.182 Uiso 1 calc R 3 H8C2 H 0.6110(5) 0.3038(4) 0.5675(4) 0.182 Uiso 1 calc R 3 C9C C 0.6520(8) 0.3968(8) 0.6108(5) 0.279(9) Uani 0.68(2) d PD 3 H9C1 H 0.6900(8) 0.4323(8) 0.5975(5) 0.419 Uiso 0.68(2) calc PR 3 H9C2 H 0.6025(8) 0.4172(8) 0.5954(5) 0.419 Uiso 0.68(2) calc PR 3 C10C C 0.6555(8) 0.4091(9) 0.6686(5) 0.167(6) Uiso 0.68(2) d PD 3 H10C H 0.6260(8) 0.3670(9) 0.6843(5) 0.250 Uiso 0.68(2) calc PR 3 H10D H 0.6306(8) 0.4599(9) 0.6751(5) 0.250 Uiso 0.68(2) calc PR 3 C11C C 0.7344(10) 0.4104(8) 0.7004(6) 0.310(11) Uani 0.68(2) d PD 3 H11A H 0.7711(10) 0.4319(8) 0.6767(6) 0.465 Uiso 0.68(2) calc PR 3 H11B H 0.7342(10) 0.4451(8) 0.7328(6) 0.465 Uiso 0.68(2) calc PR 3 C9F C 0.6520(8) 0.3968(8) 0.6108(5) 0.279(9) Uani 0.32(2) d P 4 H9F1 H 0.6153(12) 0.3915(9) 0.6382(6) 0.419 Uiso 0.32(2) calc PR 4 H9F2 H 0.6320(12) 0.4358(9) 0.5831(6) 0.419 Uiso 0.32(2) calc PR 4 C10F C 0.7289(12) 0.4270(9) 0.6399(6) 0.167(6) Uiso 0.32(2) d PD 4 H10E H 0.7707(12) 0.4004(9) 0.6237(6) 0.250 Uiso 0.32(2) calc PR 4 H10F H 0.7335(12) 0.4845(9) 0.6338(6) 0.250 Uiso 0.32(2) calc PR 4 C11F C 0.7344(10) 0.4104(8) 0.7004(6) 0.310(11) Uani 0.32(2) d P 4 H11C H 0.6850(9) 0.4217(8) 0.7134(4) 0.465 Uiso 0.32(2) calc PR 4 H11D H 0.7709(9) 0.4480(8) 0.7190(4) 0.465 Uiso 0.32(2) calc PR 4 C12C C 0.7576(9) 0.3274(8) 0.7187(4) 0.229(8) Uani 1 d D . H12C H 0.7128(9) 0.2929(8) 0.7165(4) 0.344 Uiso 1 calc R 3 H12D H 0.7798(9) 0.3287(8) 0.7573(4) 0.344 Uiso 1 calc R 3 C13C C 0.8148(8) 0.2933(11) 0.6828(6) 0.341(13) Uani 1 d D . H13C H 0.8479(8) 0.3365(11) 0.6726(6) 0.511 Uiso 1 calc R . H13D H 0.8465(8) 0.2545(11) 0.7046(6) 0.511 Uiso 1 calc R . C14C C 0.7810(4) 0.2541(6) 0.6318(5) 0.190(6) Uani 1 d D . H14A H 0.8014(4) 0.1997(6) 0.6328(5) 0.285 Uiso 1 calc R . H14B H 0.8024(4) 0.2811(6) 0.6012(5) 0.285 Uiso 1 calc R . N1D N 0.5716(2) 0.2927(3) 0.4097(2) 0.0665(12) Uani 1 d . . H1N4 H 0.5400(2) 0.2802(3) 0.4356(2) 0.100 Uiso 1 calc R . H1N3 H 0.6187(2) 0.2996(3) 0.4277(2) 0.100 Uiso 1 calc R . C1D C 0.5744(3) 0.2217(3) 0.3705(3) 0.078(2) Uani 1 d D . H1D H 0.6122(3) 0.2341(3) 0.3445(3) 0.117 Uiso 1 calc R . C2D C 0.6033(4) 0.1496(3) 0.4047(2) 0.081(2) Uani 1 d D . H2D1 H 0.5670(4) 0.1367(3) 0.4311(2) 0.122 Uiso 1 calc R . H2D2 H 0.6515(4) 0.1634(3) 0.4258(2) 0.122 Uiso 1 calc R . C3D C 0.6152(4) 0.0751(4) 0.3691(4) 0.115(3) Uani 1 d D . H3D1 H 0.6579(4) 0.0847(4) 0.3473(4) 0.172 Uiso 1 calc R . H3D2 H 0.6284(4) 0.0297(4) 0.3936(4) 0.172 Uiso 1 calc R . C4D C 0.5459(5) 0.0536(4) 0.3302(3) 0.138(3) Uani 1 d D . H4D1 H 0.5067(5) 0.0330(4) 0.3520(3) 0.207 Uiso 1 calc R . H4D2 H 0.5594(5) 0.0109(4) 0.3056(3) 0.207 Uiso 1 calc R . C5D C 0.5126(6) 0.1252(4) 0.2944(3) 0.141(4) Uani 1 d D . H5D1 H 0.4648(6) 0.1096(4) 0.2735(3) 0.212 Uiso 1 calc R . H5D2 H 0.5482(6) 0.1412(4) 0.2681(3) 0.212 Uiso 1 calc R . C6D C 0.4984(4) 0.1986(5) 0.3353(4) 0.138(4) Uani 1 d D . H6D1 H 0.4790(4) 0.2447(5) 0.3134(4) 0.207 Uiso 1 calc R . H6D2 H 0.4604(4) 0.1834(5) 0.3599(4) 0.207 Uiso 1 calc R . C7D C 0.5461(3) 0.3715(4) 0.3837(3) 0.091(2) Uani 1 d D . H7D H 0.4992(3) 0.3602(4) 0.3593(3) 0.137 Uiso 1 calc R . C8D C 0.5240(4) 0.4253(4) 0.4276(3) 0.113(3) Uani 1 d D . H8D1 H 0.4916(4) 0.3961(4) 0.4511(3) 0.170 Uiso 1 calc R . H8D2 H 0.4945(4) 0.4699(4) 0.4106(3) 0.170 Uiso 1 calc R . C9D C 0.5911(5) 0.4568(4) 0.4623(3) 0.104(2) Uani 1 d D . H9D1 H 0.6361(5) 0.4258(4) 0.4556(3) 0.156 Uiso 1 calc R . H9D2 H 0.5833(5) 0.4514(4) 0.5015(3) 0.156 Uiso 1 calc R . C10D C 0.6037(8) 0.5448(5) 0.4488(6) 0.217(7) Uani 1 d D . H10E H 0.6257(8) 0.5729(5) 0.4819(6) 0.326 Uiso 1 calc R . H10F H 0.5552(8) 0.5700(5) 0.4361(6) 0.326 Uiso 1 calc R . C11D C 0.6578(7) 0.5497(7) 0.4032(5) 0.189(5) Uani 1 d D . H11C H 0.6917(7) 0.5957(7) 0.4086(5) 0.284 Uiso 1 calc R . H11D H 0.6880(7) 0.5010(7) 0.4018(5) 0.284 Uiso 1 calc R . C12D C 0.6045(7) 0.5586(6) 0.3532(6) 0.179(6) Uani 1 d D . H12E H 0.6246(7) 0.5990(6) 0.3295(6) 0.269 Uiso 1 calc R . H12F H 0.5563(7) 0.5787(6) 0.3641(6) 0.269 Uiso 1 calc R . C13D C 0.5887(6) 0.4834(5) 0.3194(4) 0.134(3) Uani 1 d D . H13E H 0.6184(6) 0.4866(5) 0.2876(4) 0.201 Uiso 1 calc R . H13F H 0.5352(6) 0.4846(5) 0.3048(4) 0.201 Uiso 1 calc R . C14D C 0.6041(4) 0.4019(3) 0.3461(2) 0.081(2) Uani 1 d D . H14C H 0.6537(4) 0.4038(3) 0.3678(2) 0.122 Uiso 1 calc R . H14D H 0.6076(4) 0.3628(3) 0.3165(2) 0.122 Uiso 1 calc R . 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 Co1A 0.0418(3) 0.0504(3) 0.0361(3) -0.0031(2) 0.0038(2) -0.0013(2) O1A 0.089(3) 0.058(2) 0.056(2) -0.020(2) 0.002(2) -0.008(2) O2A 0.056(2) 0.061(2) 0.050(2) -0.010(2) -0.0087(14) -0.004(2) O3A 0.079(2) 0.082(2) 0.043(2) -0.007(2) -0.004(2) -0.010(2) O4A 0.067(2) 0.055(2) 0.064(2) -0.006(2) 0.000(2) -0.013(2) O5A 0.051(2) 0.137(4) 0.144(4) -0.038(3) 0.033(3) -0.016(3) O6A 0.086(3) 0.142(4) 0.158(5) -0.075(4) 0.071(3) -0.021(3) N1A 0.058(2) 0.048(2) 0.041(2) -0.014(2) 0.003(2) -0.002(2) N2A 0.039(2) 0.051(2) 0.043(2) -0.006(2) 0.0000(15) 0.000(2) N3A 0.052(2) 0.066(3) 0.039(2) -0.003(2) 0.004(2) -0.003(2) N4A 0.048(2) 0.054(2) 0.049(2) -0.006(2) 0.006(2) -0.003(2) N6A 0.044(2) 0.046(2) 0.036(2) -0.0048(15) 0.0028(14) -0.0001(15) C1A 0.063(3) 0.049(3) 0.056(3) -0.005(2) 0.014(2) 0.007(2) C2A 0.047(2) 0.063(3) 0.045(2) -0.005(2) 0.003(2) 0.009(2) C3A 0.054(3) 0.074(3) 0.047(3) 0.007(2) 0.009(2) 0.004(2) C4A 0.056(3) 0.065(3) 0.050(3) 0.008(2) 0.010(2) 0.004(2) C5A 0.117(5) 0.050(3) 0.083(4) 0.004(3) 0.010(4) 0.007(3) C6A 0.081(4) 0.081(4) 0.060(3) -0.001(3) -0.013(3) 0.022(3) C7A 0.095(4) 0.093(4) 0.062(3) 0.016(3) -0.007(3) 0.005(3) C8A 0.106(5) 0.066(4) 0.084(4) 0.011(3) 0.017(4) 0.005(3) C9A 0.062(3) 0.082(4) 0.057(3) 0.012(3) 0.019(2) 0.013(3) C10A 0.055(4) 0.093(6) 0.081(5) 0.000(4) 0.025(4) -0.003(4) N5A 0.084(4) 0.192(8) 0.173(7) 0.090(6) 0.031(4) 0.049(5) C9E 0.062(3) 0.082(4) 0.057(3) 0.012(3) 0.019(2) 0.013(3) C10E 0.055(4) 0.093(6) 0.081(5) 0.000(4) 0.025(4) -0.003(4) N5E 0.084(4) 0.192(8) 0.173(7) 0.090(6) 0.031(4) 0.049(5) C12A 0.048(3) 0.070(3) 0.057(3) -0.019(2) 0.009(2) -0.007(2) C13A 0.043(3) 0.074(3) 0.080(4) -0.015(3) 0.006(2) -0.010(2) C14A 0.041(2) 0.054(3) 0.067(3) -0.004(2) 0.014(2) 0.005(2) C15A 0.052(2) 0.060(3) 0.053(3) -0.008(2) 0.015(2) -0.001(2) C16A 0.044(2) 0.057(3) 0.050(2) -0.008(2) 0.006(2) -0.006(2) C17A 0.053(3) 0.081(4) 0.109(5) -0.009(4) 0.034(3) -0.001(3) Co1B 0.0477(4) 0.0673(4) 0.0520(4) -0.0191(3) 0.0059(3) -0.0076(3) O1B 0.069(2) 0.081(2) 0.066(2) -0.023(2) -0.011(2) -0.009(2) O2B 0.083(3) 0.091(3) 0.106(3) -0.053(3) 0.005(2) -0.016(2) O3B 0.074(2) 0.072(2) 0.082(3) -0.025(2) 0.001(2) -0.021(2) O4B 0.097(3) 0.142(4) 0.054(2) -0.032(3) -0.003(2) -0.029(3) O5B 0.050(2) 0.100(3) 0.127(4) -0.021(3) 0.009(2) -0.003(2) O6B 0.071(3) 0.189(6) 0.184(6) -0.111(5) 0.052(3) -0.025(3) N1B 0.050(2) 0.064(3) 0.061(2) -0.018(2) 0.001(2) 0.001(2) N2B 0.056(2) 0.072(3) 0.077(3) -0.031(3) 0.011(2) -0.010(2) N3B 0.056(2) 0.071(3) 0.069(3) -0.008(2) 0.009(2) -0.015(2) N4B 0.064(3) 0.113(4) 0.053(3) -0.023(3) 0.006(2) -0.020(3) N5B 0.087(4) 0.202(8) 0.162(7) -0.026(6) 0.059(5) -0.006(5) N6B 0.047(2) 0.056(2) 0.047(2) -0.013(2) 0.000(2) -0.003(2) C1B 0.055(3) 0.069(4) 0.089(4) -0.001(3) 0.014(3) 0.011(3) C2B 0.055(3) 0.060(3) 0.105(5) -0.019(3) 0.011(3) 0.002(2) C3B 0.079(4) 0.084(4) 0.087(4) 0.011(4) 0.006(3) -0.010(3) C4B 0.090(4) 0.108(5) 0.065(4) 0.008(4) 0.001(3) -0.022(4) C5B 0.123(6) 0.108(6) 0.107(6) 0.011(5) -0.011(5) 0.023(5) C6B 0.086(5) 0.058(4) 0.218(9) -0.003(5) -0.002(5) -0.004(3) C7B 0.158(8) 0.083(5) 0.144(8) 0.022(5) -0.001(6) -0.002(5) C8B 0.134(7) 0.192(10) 0.104(6) 0.052(6) -0.034(5) -0.032(7) C9B 0.063(4) 0.123(6) 0.100(5) -0.050(4) 0.025(3) -0.014(4) C10B 0.066(4) 0.171(8) 0.161(8) -0.063(7) 0.044(5) -0.020(5) C11B 0.074(4) 0.140(7) 0.148(7) -0.015(6) 0.041(5) -0.017(4) C12B 0.047(2) 0.071(3) 0.049(3) -0.020(2) 0.001(2) -0.005(2) C13B 0.046(2) 0.069(3) 0.058(3) -0.018(2) 0.005(2) -0.008(2) C14B 0.046(2) 0.048(2) 0.059(3) -0.002(2) 0.005(2) 0.003(2) C15B 0.044(2) 0.065(3) 0.067(3) -0.009(3) -0.006(2) -0.003(2) C16B 0.048(3) 0.070(3) 0.055(3) -0.017(2) 0.003(2) -0.007(2) C17B 0.050(3) 0.071(3) 0.093(4) -0.017(3) 0.018(3) -0.001(3) N1C 0.057(3) 0.100(4) 0.097(4) 0.041(3) 0.016(3) 0.001(3) C1C 0.075(4) 0.091(5) 0.122(6) 0.044(4) 0.019(4) 0.012(3) C2C 0.142(7) 0.102(6) 0.106(6) 0.019(5) 0.056(5) 0.020(5) C3C 0.173(10) 0.105(7) 0.233(13) -0.027(8) 0.024(9) 0.044(7) C4C 0.163(10) 0.068(6) 0.412(23) 0.020(9) 0.113(13) -0.020(6) C5C 0.248(14) 0.174(12) 0.214(14) 0.126(11) 0.071(12) 0.048(11) C6C 0.148(7) 0.103(6) 0.108(6) 0.051(5) 0.044(5) 0.015(5) C7C 0.077(4) 0.103(5) 0.130(6) 0.052(5) -0.010(4) -0.001(4) C8C 0.129(7) 0.079(5) 0.154(8) 0.029(5) 0.010(6) 0.026(4) C9C 0.347(24) 0.259(21) 0.217(18) -0.018(15) -0.040(16) 0.118(18) C11C 0.473(35) 0.185(18) 0.263(22) -0.059(15) -0.010(23) -0.002(19) C9F 0.347(24) 0.259(21) 0.217(18) -0.018(15) -0.040(16) 0.118(18) C11F 0.473(35) 0.185(18) 0.263(22) -0.059(15) -0.010(23) -0.002(19) C12C 0.403(25) 0.147(11) 0.130(10) -0.043(9) -0.008(13) -0.019(13) C13C 0.297(25) 0.543(42) 0.165(16) 0.029(20) -0.060(16) -0.025(25) C14C 0.118(8) 0.109(7) 0.322(18) 0.029(9) -0.078(9) -0.028(6) N1D 0.045(2) 0.073(3) 0.084(3) 0.030(2) 0.019(2) 0.006(2) C1D 0.075(4) 0.071(4) 0.083(4) 0.019(3) -0.016(3) -0.021(3) C2D 0.087(4) 0.068(4) 0.084(4) 0.012(3) -0.014(3) -0.003(3) C3D 0.122(6) 0.074(5) 0.142(7) -0.004(5) -0.020(5) 0.003(4) C4D 0.217(10) 0.066(4) 0.125(7) -0.035(5) -0.009(7) 0.015(5) C5D 0.259(12) 0.071(5) 0.084(5) -0.032(4) -0.029(6) -0.012(6) C6D 0.123(7) 0.107(6) 0.169(9) 0.029(6) -0.062(6) -0.030(5) C7D 0.073(4) 0.083(4) 0.121(5) 0.043(4) 0.031(4) 0.024(3) C8D 0.124(6) 0.084(5) 0.141(7) 0.010(5) 0.054(6) 0.022(5) C9D 0.119(6) 0.080(5) 0.113(6) -0.017(4) 0.015(5) 0.012(4) C10D 0.322(17) 0.101(7) 0.266(15) -0.032(8) 0.210(14) -0.023(9) C11D 0.222(14) 0.096(8) 0.259(17) -0.024(9) 0.071(13) -0.041(8) C12D 0.137(9) 0.096(7) 0.305(18) 0.063(10) 0.029(10) 0.003(6) C13D 0.165(8) 0.100(6) 0.142(8) 0.055(6) 0.037(6) 0.013(6) C14D 0.111(5) 0.070(4) 0.067(4) 0.012(3) 0.029(3) 0.011(3) _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 Co1A N2A 1.866(4) . ? Co1A N4A 1.869(4) . ? Co1A N3A 1.879(4) . ? Co1A N1A 1.884(4) . ? Co1A C9E 2.003(5) . ? Co1A C9A 2.003(5) . ? Co1A N6A 2.065(4) . ? O1A N1A 1.356(5) . ? O2A N2A 1.347(5) . ? O3A N3A 1.356(6) . ? O4A N4A 1.358(5) . ? O5A C17A 1.234(8) . ? O6A C17A 1.238(8) . ? N1A C1A 1.287(6) . ? N2A C2A 1.283(7) . ? N3A C3A 1.303(7) . ? N4A C4A 1.298(6) . ? N6A C16A 1.339(6) . ? N6A C12A 1.340(6) . ? C1A C2A 1.474(7) . ? C1A C5A 1.493(8) . ? C2A C6A 1.496(7) . ? C3A C4A 1.454(8) . ? C3A C7A 1.479(8) . ? C4A C8A 1.492(8) . ? C9A C10A 1.4992(12) . ? C10A C11A 1.4712(12) . ? C11A N5A 1.1016(10) . ? C9E C10E 1.4995(12) . ? C10E C11E 1.4701(10) . ? C11E N5E 1.1007(10) . ? C12A C13A 1.386(7) . ? C13A C14A 1.365(8) . ? C14A C15A 1.399(7) . ? C14A C17A 1.518(7) . ? C15A C16A 1.374(6) . ? Co1B N2B 1.869(5) . ? Co1B N3B 1.878(5) . ? Co1B N1B 1.880(5) . ? Co1B N4B 1.887(6) . ? Co1B C9B 1.999(6) . ? Co1B N6B 2.059(4) . ? O1B N1B 1.345(6) . ? O2B N2B 1.351(6) . ? O3B N3B 1.355(6) . ? O4B N4B 1.345(7) . ? O5B C17B 1.218(7) . ? O6B C17B 1.226(8) . ? N1B C1B 1.286(8) . ? N2B C2B 1.289(8) . ? N3B C3B 1.302(8) . ? N4B C4B 1.300(9) . ? N5B C11B 1.129(9) . ? N6B C12B 1.333(6) . ? N6B C16B 1.347(6) . ? C1B C2B 1.473(9) . ? C1B C5B 1.496(10) . ? C2B C6B 1.503(9) . ? C3B C4B 1.451(10) . ? C3B C7B 1.499(11) . ? C4B C8B 1.509(10) . ? C9B C10B 1.445(10) . ? C10B C11B 1.470(10) . ? C12B C13B 1.365(7) . ? C13B C14B 1.386(7) . ? C14B C15B 1.361(7) . ? C14B C17B 1.504(7) . ? C15B C16B 1.360(7) . ? N1C C7C 1.501(10) . ? N1C C1C 1.503(8) . ? C1C C6C 1.546(7) . ? C1C C2C 1.560(8) . ? C2C C3C 1.552(9) . ? C3C C4C 1.563(10) . ? C4C C5C 1.563(10) . ? C5C C6C 1.555(9) . ? C7C C8C 1.515(8) . ? C7C C14C 1.518(8) . ? C8C C9F 1.451(10) . ? C8C C9C 1.451(10) . ? C9C C10C 1.400(10) . ? C10C C11C 1.513(10) . ? C11C C12C 1.491(10) . ? C9F C10F 1.540(11) . ? C10F C11F 1.476(10) . ? C11F C12C 1.491(10) . ? C12C C13C 1.499(10) . ? C13C C14C 1.461(10) . ? N1D C7D 1.499(7) . ? N1D C1D 1.514(8) . ? C1D C2D 1.511(7) . ? C1D C6D 1.554(7) . ? C2D C3D 1.530(8) . ? C3D C4D 1.499(8) . ? C4D C5D 1.547(8) . ? C5D C6D 1.601(9) . ? C7D C8D 1.466(8) . ? C7D C14D 1.515(7) . ? C8D C9D 1.470(8) . ? C9D C10D 1.519(9) . ? C10D C11D 1.523(9) . ? C11D C12D 1.455(10) . ? C12D C13D 1.501(10) . ? C13D C14D 1.509(8) . ? 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 N2A Co1A N4A 98.5(2) . . ? N2A Co1A N3A 179.1(2) . . ? N4A Co1A N3A 81.0(2) . . ? N2A Co1A N1A 81.4(2) . . ? N4A Co1A N1A 179.0(2) . . ? N3A Co1A N1A 99.1(2) . . ? N2A Co1A C9E 91.7(2) . . ? N4A Co1A C9E 88.2(2) . . ? N3A Co1A C9E 87.6(2) . . ? N1A Co1A C9E 90.8(2) . . ? N2A Co1A C9A 91.7(2) . . ? N4A Co1A C9A 88.2(2) . . ? N3A Co1A C9A 87.6(2) . . ? N1A Co1A C9A 90.8(2) . . ? N2A Co1A N6A 89.7(2) . . ? N4A Co1A N6A 91.0(2) . . ? N3A Co1A N6A 91.0(2) . . ? N1A Co1A N6A 89.9(2) . . ? C9E Co1A N6A 178.5(2) . . ? C9A Co1A N6A 178.5(2) . . ? C1A N1A O1A 120.8(4) . . ? C1A N1A Co1A 116.9(3) . . ? O1A N1A Co1A 122.3(3) . . ? C2A N2A O2A 119.4(4) . . ? C2A N2A Co1A 116.9(3) . . ? O2A N2A Co1A 123.6(3) . . ? C3A N3A O3A 120.0(4) . . ? C3A N3A Co1A 116.9(4) . . ? O3A N3A Co1A 123.1(4) . . ? C4A N4A O4A 119.2(5) . . ? C4A N4A Co1A 117.8(4) . . ? O4A N4A Co1A 122.9(3) . . ? C16A N6A C12A 117.7(4) . . ? C16A N6A Co1A 120.3(3) . . ? C12A N6A Co1A 122.0(3) . . ? N1A C1A C2A 111.6(5) . . ? N1A C1A C5A 124.0(5) . . ? C2A C1A C5A 124.3(5) . . ? N2A C2A C1A 112.8(4) . . ? N2A C2A C6A 122.4(5) . . ? C1A C2A C6A 124.8(5) . . ? N3A C3A C4A 112.4(5) . . ? N3A C3A C7A 123.0(6) . . ? C4A C3A C7A 124.6(6) . . ? N4A C4A C3A 111.8(5) . . ? N4A C4A C8A 122.7(6) . . ? C3A C4A C8A 125.4(5) . . ? C10A C9A Co1A 123.8(5) . . ? C9A C10A C11A 115.6(5) . . ? N5A C11A C10A 173.3(10) . . ? C10E C9E Co1A 125.8(6) . . ? C11E C10E C9E 117.0(7) . . ? N5E C11E C10E 176.1(15) . . ? N6A C12A C13A 122.4(5) . . ? C14A C13A C12A 120.3(5) . . ? C13A C14A C15A 117.3(5) . . ? C13A C14A C17A 121.6(5) . . ? C15A C14A C17A 121.1(5) . . ? C16A C15A C14A 119.7(5) . . ? N6A C16A C15A 122.7(4) . . ? O5A C17A O6A 127.7(6) . . ? O5A C17A C14A 116.7(6) . . ? O6A C17A C14A 115.5(6) . . ? N2B Co1B N3B 178.2(2) . . ? N2B Co1B N1B 81.4(2) . . ? N3B Co1B N1B 98.6(2) . . ? N2B Co1B N4B 98.8(3) . . ? N3B Co1B N4B 81.2(2) . . ? N1B Co1B N4B 179.5(2) . . ? N2B Co1B C9B 91.2(3) . . ? N3B Co1B C9B 90.6(3) . . ? N1B Co1B C9B 91.9(3) . . ? N4B Co1B C9B 88.6(3) . . ? N2B Co1B N6B 88.9(2) . . ? N3B Co1B N6B 89.3(2) . . ? N1B Co1B N6B 90.6(2) . . ? N4B Co1B N6B 88.9(2) . . ? C9B Co1B N6B 177.5(3) . . ? C1B N1B O1B 120.3(5) . . ? C1B N1B Co1B 116.6(4) . . ? O1B N1B Co1B 123.0(4) . . ? C2B N2B O2B 119.8(6) . . ? C2B N2B Co1B 117.1(4) . . ? O2B N2B Co1B 122.8(5) . . ? C3B N3B O3B 121.1(6) . . ? C3B N3B Co1B 116.2(5) . . ? O3B N3B Co1B 122.2(4) . . ? C4B N4B O4B 121.0(6) . . ? C4B N4B Co1B 116.8(5) . . ? O4B N4B Co1B 122.2(5) . . ? C12B N6B C16B 117.2(4) . . ? C12B N6B Co1B 120.7(3) . . ? C16B N6B Co1B 122.1(3) . . ? N1B C1B C2B 112.5(6) . . ? N1B C1B C5B 123.7(7) . . ? C2B C1B C5B 123.9(7) . . ? N2B C2B C1B 111.8(6) . . ? N2B C2B C6B 123.6(7) . . ? C1B C2B C6B 124.5(7) . . ? N3B C3B C4B 113.1(7) . . ? N3B C3B C7B 124.4(7) . . ? C4B C3B C7B 122.5(7) . . ? N4B C4B C3B 112.0(6) . . ? N4B C4B C8B 123.3(8) . . ? C3B C4B C8B 124.7(8) . . ? C10B C9B Co1B 119.5(5) . . ? C9B C10B C11B 112.7(7) . . ? N5B C11B C10B 177.7(12) . . ? N6B C12B C13B 122.5(5) . . ? C12B C13B C14B 120.0(5) . . ? C15B C14B C13B 117.2(5) . . ? C15B C14B C17B 120.9(5) . . ? C13B C14B C17B 121.9(5) . . ? C14B C15B C16B 120.3(5) . . ? N6B C16B C15B 122.8(5) . . ? O5B C17B O6B 124.7(6) . . ? O5B C17B C14B 118.9(6) . . ? O6B C17B C14B 116.2(5) . . ? C7C N1C C1C 118.8(6) . . ? N1C C1C C6C 110.1(6) . . ? N1C C1C C2C 109.4(6) . . ? C6C C1C C2C 111.2(6) . . ? C3C C2C C1C 112.6(7) . . ? C2C C3C C4C 110.6(8) . . ? C5C C4C C3C 109.0(9) . . ? C6C C5C C4C 112.8(9) . . ? C1C C6C C5C 107.6(7) . . ? N1C C7C C8C 103.9(7) . . ? N1C C7C C14C 106.5(8) . . ? C8C C7C C14C 113.3(8) . . ? C9F C8C C7C 124.0(9) . . ? C9C C8C C7C 124.0(9) . . ? C10C C9C C8C 125.0(12) . . ? C9C C10C C11C 116.8(11) . . ? C12C C11C C10C 110.2(10) . . ? C8C C9F C10F 110.7(10) . . ? C11F C10F C9F 110.7(10) . . ? C10F C11F C12C 116.9(10) . . ? C11F C12C C13C 111.0(9) . . ? C11C C12C C13C 111.0(9) . . ? C14C C13C C12C 114.4(11) . . ? C13C C14C C7C 125.4(10) . . ? C7D N1D C1D 116.5(5) . . ? C2D C1D N1D 108.0(5) . . ? C2D C1D C6D 108.9(6) . . ? N1D C1D C6D 116.9(6) . . ? C1D C2D C3D 113.2(6) . . ? C4D C3D C2D 113.1(7) . . ? C3D C4D C5D 113.7(7) . . ? C4D C5D C6D 108.5(6) . . ? C1D C6D C5D 110.1(7) . . ? C8D C7D N1D 108.6(6) . . ? C8D C7D C14D 118.1(7) . . ? N1D C7D C14D 110.4(5) . . ? C7D C8D C9D 111.7(7) . . ? C8D C9D C10D 110.3(10) . . ? C9D C10D C11D 108.7(8) . . ? C12D C11D C10D 101.9(13) . . ? C11D C12D C13D 115.5(10) . . ? C12D C13D C14D 120.1(8) . . ? C13D C14D C7D 116.8(6) . . ? 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 N2A Co1A N1A C1A -4.8(4) . . . . ? N4A Co1A N1A C1A -87.4(100) . . . . ? N3A Co1A N1A C1A 175.9(4) . . . . ? C9E Co1A N1A C1A -96.4(4) . . . . ? C9A Co1A N1A C1A -96.4(4) . . . . ? N6A Co1A N1A C1A 85.0(4) . . . . ? N2A Co1A N1A O1A 176.7(4) . . . . ? N4A Co1A N1A O1A 94.1(100) . . . . ? N3A Co1A N1A O1A -2.6(4) . . . . ? C9E Co1A N1A O1A 85.1(4) . . . . ? C9A Co1A N1A O1A 85.1(4) . . . . ? N6A Co1A N1A O1A -93.6(4) . . . . ? N4A Co1A N2A C2A -175.1(4) . . . . ? N3A Co1A N2A C2A 133.9(130) . . . . ? N1A Co1A N2A C2A 5.9(4) . . . . ? C9E Co1A N2A C2A 96.5(4) . . . . ? C9A Co1A N2A C2A 96.5(4) . . . . ? N6A Co1A N2A C2A -84.1(4) . . . . ? N4A Co1A N2A O2A 0.9(4) . . . . ? N3A Co1A N2A O2A -50.1(133) . . . . ? N1A Co1A N2A O2A -178.1(4) . . . . ? C9E Co1A N2A O2A -87.5(4) . . . . ? C9A Co1A N2A O2A -87.5(4) . . . . ? N6A Co1A N2A O2A 91.9(3) . . . . ? N2A Co1A N3A C3A 54.4(133) . . . . ? N4A Co1A N3A C3A 3.3(4) . . . . ? N1A Co1A N3A C3A -177.7(4) . . . . ? C9E Co1A N3A C3A 91.9(4) . . . . ? C9A Co1A N3A C3A 91.9(4) . . . . ? N6A Co1A N3A C3A -87.6(4) . . . . ? N2A Co1A N3A O3A -128.2(130) . . . . ? N4A Co1A N3A O3A -179.3(4) . . . . ? N1A Co1A N3A O3A -0.3(4) . . . . ? C9E Co1A N3A O3A -90.7(4) . . . . ? C9A Co1A N3A O3A -90.7(4) . . . . ? N6A Co1A N3A O3A 89.8(4) . . . . ? N2A Co1A N4A C4A 178.9(4) . . . . ? N3A Co1A N4A C4A -1.8(4) . . . . ? N1A Co1A N4A C4A -98.7(100) . . . . ? C9E Co1A N4A C4A -89.6(4) . . . . ? C9A Co1A N4A C4A -89.6(4) . . . . ? N6A Co1A N4A C4A 89.0(4) . . . . ? N2A Co1A N4A O4A -1.5(4) . . . . ? N3A Co1A N4A O4A 177.8(4) . . . . ? N1A Co1A N4A O4A 80.9(100) . . . . ? C9E Co1A N4A O4A 89.9(4) . . . . ? C9A Co1A N4A O4A 89.9(4) . . . . ? N6A Co1A N4A O4A -91.4(3) . . . . ? N2A Co1A N6A C16A -44.8(4) . . . . ? N4A Co1A N6A C16A 53.7(4) . . . . ? N3A Co1A N6A C16A 134.7(4) . . . . ? N1A Co1A N6A C16A -126.2(4) . . . . ? C9E Co1A N6A C16A 114.1(77) . . . . ? C9A Co1A N6A C16A 114.1(77) . . . . ? N2A Co1A N6A C12A 135.0(4) . . . . ? N4A Co1A N6A C12A -126.5(4) . . . . ? N3A Co1A N6A C12A -45.5(4) . . . . ? N1A Co1A N6A C12A 53.6(4) . . . . ? C9E Co1A N6A C12A -66.2(78) . . . . ? C9A Co1A N6A C12A -66.2(78) . . . . ? O1A N1A C1A C2A -178.5(4) . . . . ? Co1A N1A C1A C2A 2.9(6) . . . . ? O1A N1A C1A C5A -1.8(8) . . . . ? Co1A N1A C1A C5A 179.7(4) . . . . ? O2A N2A C2A C1A 178.0(4) . . . . ? Co1A N2A C2A C1A -5.8(5) . . . . ? O2A N2A C2A C6A -1.4(7) . . . . ? Co1A N2A C2A C6A 174.8(4) . . . . ? N1A C1A C2A N2A 1.8(6) . . . . ? C5A C1A C2A N2A -174.9(5) . . . . ? N1A C1A C2A C6A -178.8(5) . . . . ? C5A C1A C2A C6A 4.5(8) . . . . ? O3A N3A C3A C4A 178.4(4) . . . . ? Co1A N3A C3A C4A -4.1(6) . . . . ? O3A N3A C3A C7A 0.6(8) . . . . ? Co1A N3A C3A C7A 178.1(4) . . . . ? O4A N4A C4A C3A -179.5(4) . . . . ? Co1A N4A C4A C3A 0.1(6) . . . . ? O4A N4A C4A C8A -1.3(8) . . . . ? Co1A N4A C4A C8A 178.3(4) . . . . ? N3A C3A C4A N4A 2.5(6) . . . . ? C7A C3A C4A N4A -179.7(5) . . . . ? N3A C3A C4A C8A -175.6(5) . . . . ? C7A C3A C4A C8A 2.2(9) . . . . ? N2A Co1A C9A C10A 19.2(5) . . . . ? N4A Co1A C9A C10A -79.2(5) . . . . ? N3A Co1A C9A C10A -160.2(5) . . . . ? N1A Co1A C9A C10A 100.7(5) . . . . ? C9E Co1A C9A C10A 0.0(1000) . . . . ? N6A Co1A C9A C10A -139.6(76) . . . . ? Co1A C9A C10A C11A -77.5(9) . . . . ? C9A C10A C11A N5A 152.4(89) . . . . ? N2A Co1A C9E C10E -61.5(5) . . . . ? N4A Co1A C9E C10E -159.9(5) . . . . ? N3A Co1A C9E C10E 119.0(5) . . . . ? N1A Co1A C9E C10E 19.9(5) . . . . ? C9A Co1A C9E C10E 0.0(1000) . . . . ? N6A Co1A C9E C10E 139.7(76) . . . . ? Co1A C9E C10E C11E 71.8(13) . . . . ? C9E C10E C11E N5E 131.5(248) . . . . ? C16A N6A C12A C13A 0.3(8) . . . . ? Co1A N6A C12A C13A -179.5(4) . . . . ? N6A C12A C13A C14A 0.0(9) . . . . ? C12A C13A C14A C15A -0.2(9) . . . . ? C12A C13A C14A C17A -178.8(6) . . . . ? C13A C14A C15A C16A -0.1(8) . . . . ? C17A C14A C15A C16A 178.6(5) . . . . ? C12A N6A C16A C15A -0.5(7) . . . . ? Co1A N6A C16A C15A 179.3(4) . . . . ? C14A C15A C16A N6A 0.4(8) . . . . ? C13A C14A C17A O5A -4.1(10) . . . . ? C15A C14A C17A O5A 177.3(6) . . . . ? C13A C14A C17A O6A 176.0(7) . . . . ? C15A C14A C17A O6A -2.7(10) . . . . ? N2B Co1B N1B C1B -6.4(4) . . . . ? N3B Co1B N1B C1B 171.8(4) . . . . ? N4B Co1B N1B C1B 100.7(251) . . . . ? C9B Co1B N1B C1B -97.3(5) . . . . ? N6B Co1B N1B C1B 82.4(4) . . . . ? N2B Co1B N1B O1B 177.5(4) . . . . ? N3B Co1B N1B O1B -4.3(4) . . . . ? N4B Co1B N1B O1B -75.4(252) . . . . ? C9B Co1B N1B O1B 86.6(4) . . . . ? N6B Co1B N1B O1B -93.7(4) . . . . ? N3B Co1B N2B C2B -82.5(74) . . . . ? N1B Co1B N2B C2B 7.2(4) . . . . ? N4B Co1B N2B C2B -172.3(4) . . . . ? C9B Co1B N2B C2B 99.0(5) . . . . ? N6B Co1B N2B C2B -83.5(4) . . . . ? N3B Co1B N2B O2B 91.6(74) . . . . ? N1B Co1B N2B O2B -178.7(4) . . . . ? N4B Co1B N2B O2B 1.8(4) . . . . ? C9B Co1B N2B O2B -86.9(5) . . . . ? N6B Co1B N2B O2B 90.5(4) . . . . ? N2B Co1B N3B C3B -82.1(74) . . . . ? N1B Co1B N3B C3B -171.6(5) . . . . ? N4B Co1B N3B C3B 7.9(5) . . . . ? C9B Co1B N3B C3B 96.4(5) . . . . ? N6B Co1B N3B C3B -81.1(5) . . . . ? N2B Co1B N3B O3B 89.6(74) . . . . ? N1B Co1B N3B O3B 0.2(4) . . . . ? N4B Co1B N3B O3B 179.7(4) . . . . ? C9B Co1B N3B O3B -91.9(4) . . . . ? N6B Co1B N3B O3B 90.6(4) . . . . ? N2B Co1B N4B C4B 172.5(5) . . . . ? N3B Co1B N4B C4B -5.7(5) . . . . ? N1B Co1B N4B C4B 65.5(253) . . . . ? C9B Co1B N4B C4B -96.6(6) . . . . ? N6B Co1B N4B C4B 83.8(5) . . . . ? N2B Co1B N4B O4B -5.0(5) . . . . ? N3B Co1B N4B O4B 176.8(5) . . . . ? N1B Co1B N4B O4B -112.1(250) . . . . ? C9B Co1B N4B O4B 85.9(5) . . . . ? N6B Co1B N4B O4B -93.8(4) . . . . ? N2B Co1B N6B C12B 130.4(4) . . . . ? N3B Co1B N6B C12B -49.6(4) . . . . ? N1B Co1B N6B C12B 49.0(4) . . . . ? N4B Co1B N6B C12B -130.8(5) . . . . ? C9B Co1B N6B C12B -137.9(57) . . . . ? N2B Co1B N6B C16B -52.1(5) . . . . ? N3B Co1B N6B C16B 127.9(4) . . . . ? N1B Co1B N6B C16B -133.5(4) . . . . ? N4B Co1B N6B C16B 46.7(5) . . . . ? C9B Co1B N6B C16B 39.7(59) . . . . ? O1B N1B C1B C2B -179.2(4) . . . . ? Co1B N1B C1B C2B 4.6(6) . . . . ? O1B N1B C1B C5B 1.3(9) . . . . ? Co1B N1B C1B C5B -174.9(5) . . . . ? O2B N2B C2B C1B 179.2(4) . . . . ? Co1B N2B C2B C1B -6.6(7) . . . . ? O2B N2B C2B C6B -3.9(9) . . . . ? Co1B N2B C2B C6B 170.4(5) . . . . ? N1B C1B C2B N2B 1.2(7) . . . . ? C5B C1B C2B N2B -179.3(6) . . . . ? N1B C1B C2B C6B -175.7(6) . . . . ? C5B C1B C2B C6B 3.8(10) . . . . ? O3B N3B C3B C4B 179.6(5) . . . . ? Co1B N3B C3B C4B -8.6(8) . . . . ? O3B N3B C3B C7B -0.7(11) . . . . ? Co1B N3B C3B C7B 171.1(6) . . . . ? O4B N4B C4B C3B -179.8(5) . . . . ? Co1B N4B C4B C3B 2.7(8) . . . . ? O4B N4B C4B C8B 0.7(11) . . . . ? Co1B N4B C4B C8B -176.8(6) . . . . ? N3B C3B C4B N4B 3.8(9) . . . . ? C7B C3B C4B N4B -175.9(7) . . . . ? N3B C3B C4B C8B -176.7(7) . . . . ? C7B C3B C4B C8B 3.6(12) . . . . ? N2B Co1B C9B C10B -125.6(8) . . . . ? N3B Co1B C9B C10B 54.4(8) . . . . ? N1B Co1B C9B C10B -44.2(8) . . . . ? N4B Co1B C9B C10B 135.7(8) . . . . ? N6B Co1B C9B C10B 142.7(54) . . . . ? Co1B C9B C10B C11B -178.7(7) . . . . ? C9B C10B C11B N5B -103.4(260) . . . . ? C16B N6B C12B C13B -1.3(8) . . . . ? Co1B N6B C12B C13B 176.4(4) . . . . ? N6B C12B C13B C14B 0.1(9) . . . . ? C12B C13B C14B C15B 1.6(8) . . . . ? C12B C13B C14B C17B -179.6(5) . . . . ? C13B C14B C15B C16B -2.3(8) . . . . ? C17B C14B C15B C16B 178.9(5) . . . . ? C12B N6B C16B C15B 0.6(8) . . . . ? Co1B N6B C16B C15B -177.0(4) . . . . ? C14B C15B C16B N6B 1.2(9) . . . . ? C15B C14B C17B O5B 7.4(9) . . . . ? C13B C14B C17B O5B -171.4(6) . . . . ? C15B C14B C17B O6B -167.9(7) . . . . ? C13B C14B C17B O6B 13.3(10) . . . . ? C7C N1C C1C C6C 59.3(9) . . . . ? C7C N1C C1C C2C -178.3(6) . . . . ? N1C C1C C2C C3C -178.4(7) . . . . ? C6C C1C C2C C3C -56.6(10) . . . . ? C1C C2C C3C C4C 54.4(13) . . . . ? C2C C3C C4C C5C -54.3(14) . . . . ? C3C C4C C5C C6C 59.3(14) . . . . ? N1C C1C C6C C5C 178.7(9) . . . . ? C2C C1C C6C C5C 57.3(11) . . . . ? C4C C5C C6C C1C -60.4(14) . . . . ? C1C N1C C7C C8C -176.7(6) . . . . ? C1C N1C C7C C14C 63.4(9) . . . . ? N1C C7C C8C C9F 175.6(11) . . . . ? C14C C7C C8C C9F -69.2(15) . . . . ? N1C C7C C8C C9C 175.6(11) . . . . ? C14C C7C C8C C9C -69.2(15) . . . . ? C9F C8C C9C C10C 0.0(1000) . . . . ? C7C C8C C9C C10C -16.1(20) . . . . ? C8C C9C C10C C11C 77.2(20) . . . . ? C9C C10C C11C C12C -89.0(15) . . . . ? C9C C8C C9F C10F 0.0(1000) . . . . ? C7C C8C C9F C10F 55.3(16) . . . . ? C8C C9F C10F C11F -99.8(15) . . . . ? C9F C10F C11F C12C 81.3(18) . . . . ? C10F C11F C12C C11C 0.0(1000) . . . . ? C10F C11F C12C C13C 35.4(16) . . . . ? C10C C11C C12C C11F 0.0(1000) . . . . ? C10C C11C C12C C13C 104.0(13) . . . . ? C11F C12C C13C C14C -86.0(17) . . . . ? C11C C12C C13C C14C -86.0(17) . . . . ? C12C C13C C14C C7C -0.3(23) . . . . ? N1C C7C C14C C13C -162.6(14) . . . . ? C8C C7C C14C C13C 83.8(17) . . . . ? C7D N1D C1D C2D 178.5(5) . . . . ? C7D N1D C1D C6D -58.3(8) . . . . ? N1D C1D C2D C3D -175.2(6) . . . . ? C6D C1D C2D C3D 56.9(9) . . . . ? C1D C2D C3D C4D -52.7(10) . . . . ? C2D C3D C4D C5D 50.8(12) . . . . ? C3D C4D C5D C6D -52.9(12) . . . . ? C2D C1D C6D C5D -59.8(9) . . . . ? N1D C1D C6D C5D 177.5(6) . . . . ? C4D C5D C6D C1D 57.5(11) . . . . ? C1D N1D C7D C8D 162.5(6) . . . . ? C1D N1D C7D C14D -66.5(8) . . . . ? N1D C7D C8D C9D 74.6(8) . . . . ? C14D C7D C8D C9D -52.2(9) . . . . ? C7D C8D C9D C10D 106.5(8) . . . . ? C8D C9D C10D C11D -91.4(13) . . . . ? C9D C10D C11D C12D 97.1(14) . . . . ? C10D C11D C12D C13D -100.6(12) . . . . ? C11D C12D C13D C14D 20.7(16) . . . . ? C12D C13D C14D C7D 77.0(12) . . . . ? C8D C7D C14D C13D -50.6(11) . . . . ? N1D C7D C14D C13D -176.4(7) . . . . ? _refine_diff_density_max 1.001 _refine_diff_density_min -.403 _refine_diff_density_rms .082