# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dimitri Konarev' _publ_contact_author_email KONAREV@ICP.AC.RU _publ_section_title ; Effect of the Co-C(C60-) bond formation on magnetic properties of the ionic complex {Cryptand[2,2,2](Na+)}{Co(II)TPP(C60-)}(C6H4Cl2)2. ; loop_ _publ_author_name 'Dimitri Konarev' 'Salavat Khasanov' 'Rimma N. Lyubovskaya' 'Akihiro Otsuka' 'Gunzi Saito' # Attachment 'sal15_100K.cif' data_CoTPP_Cryptand[2,2,2]Na_C60_100_K _database_code_depnum_ccdc_archive 'CCDC 721101' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60, C44 H28 N4 Co1, C18 H36 O6 N2 Na1, 2(C6 H4 Cl2)' _chemical_formula_sum 'C134 H72 Cl4 Co N6 Na O6' _chemical_formula_weight 2085.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 18.4180(10) _cell_length_b 19.9030(10) _cell_length_c 25.1270(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9210.9(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 58567 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.504 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4288 _exptl_absorpt_coefficient_mu 0.379 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8630 _exptl_absorpt_correction_T_max 0.8947 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37785 _diffrn_reflns_av_R_equivalents 0.0446 _diffrn_reflns_av_sigmaI/netI 0.0601 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 2.33 _diffrn_reflns_theta_max 27.23 _reflns_number_total 20404 _reflns_number_gt 17820 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+1.6999P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.439(10) _refine_ls_number_reflns 20404 _refine_ls_number_parameters 1407 _refine_ls_number_restraints 126 _refine_ls_R_factor_all 0.0550 _refine_ls_R_factor_gt 0.0460 _refine_ls_wR_factor_ref 0.1215 _refine_ls_wR_factor_gt 0.1163 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co Co 0.265772(17) 0.087659(17) 0.247430(13) 0.01933(8) Uani 1 1 d . . . N103 N 0.27971(11) 0.04948(10) 0.17504(8) 0.0177(4) Uani 1 1 d . . . C115 C 0.15199(14) 0.03425(12) 0.14758(10) 0.0198(5) Uani 1 1 d . . . N101 N 0.25298(11) 0.11400(11) 0.32295(8) 0.0188(4) Uani 1 1 d . . . C105 C 0.38013(14) 0.14051(13) 0.34745(10) 0.0193(5) Uani 1 1 d . . . C133 C 0.10275(14) 0.01711(13) 0.10265(10) 0.0217(5) Uani 1 1 d . . . C114 C 0.22662(13) 0.03320(12) 0.13863(10) 0.0190(5) Uani 1 1 d . . . C101 C 0.18810(14) 0.11982(13) 0.35023(10) 0.0204(5) Uani 1 1 d . . . C110 C 0.41288(13) 0.05281(12) 0.16867(9) 0.0187(5) Uani 1 1 d . . . N104 N 0.15950(11) 0.07212(10) 0.24099(8) 0.0184(4) Uani 1 1 d . . . C137 C 0.01088(15) 0.04994(16) 0.03853(11) 0.0293(6) Uani 1 1 d . . . H137 H -0.0217 0.0828 0.0250 0.035 Uiso 1 1 calc R . . C106 C 0.41058(13) 0.11817(13) 0.29971(9) 0.0181(5) Uani 1 1 d . . . C139 C 0.05424(14) 0.12211(14) 0.36375(10) 0.0242(5) Uani 1 1 d . . . C117 C 0.04513(14) 0.04688(14) 0.20832(11) 0.0242(5) Uani 1 1 d . . . H117 H 0.0079 0.0329 0.1846 0.029 Uiso 1 1 calc R . . C120 C 0.11963(14) 0.10703(13) 0.33009(10) 0.0224(5) Uani 1 1 d . . . N102 N 0.37319(10) 0.09008(10) 0.25760(8) 0.0177(4) Uani 1 1 d . . . C122 C 0.48666(14) 0.14007(15) 0.41021(10) 0.0262(6) Uani 1 1 d . . . H122 H 0.4950 0.0942 0.4016 0.031 Uiso 1 1 calc R . . C113 C 0.25840(14) 0.01480(14) 0.08841(10) 0.0243(5) Uani 1 1 d . . . H113 H 0.2330 0.0028 0.0569 0.029 Uiso 1 1 calc R . . C104 C 0.30600(13) 0.13595(12) 0.35781(10) 0.0192(5) Uani 1 1 d . . . C116 C 0.12213(13) 0.05072(12) 0.19673(10) 0.0201(5) Uani 1 1 d . . . C118 C 0.03645(14) 0.06684(14) 0.25887(11) 0.0255(5) Uani 1 1 d . . . H118 H -0.0081 0.0695 0.2778 0.031 Uiso 1 1 calc R . . C135 C 0.06020(15) -0.06158(15) 0.03563(11) 0.0293(6) Uani 1 1 d . . . H135 H 0.0623 -0.1047 0.0195 0.035 Uiso 1 1 calc R . . C127 C 0.47598(13) 0.04245(13) 0.13239(9) 0.0196(5) Uani 1 1 d . . . C134 C 0.10411(14) -0.04686(14) 0.07934(11) 0.0256(5) Uani 1 1 d . . . H134 H 0.1352 -0.0805 0.0934 0.031 Uiso 1 1 calc R . . C111 C 0.34406(13) 0.04081(13) 0.14833(10) 0.0195(5) Uani 1 1 d . . . C130 C 0.59033(15) 0.01981(16) 0.06124(11) 0.0296(6) Uani 1 1 d . . . H130 H 0.6288 0.0119 0.0369 0.036 Uiso 1 1 calc R . . C121 C 0.42793(13) 0.17424(14) 0.38717(10) 0.0224(5) Uani 1 1 d . . . C108 C 0.49592(13) 0.09652(13) 0.23855(10) 0.0220(5) Uani 1 1 d . . . H108 H 0.5405 0.0920 0.2199 0.026 Uiso 1 1 calc R . . C136 C 0.01351(15) -0.01317(16) 0.01587(11) 0.0294(6) Uani 1 1 d . . . H136 H -0.0170 -0.0235 -0.0135 0.035 Uiso 1 1 calc R . . C138 C 0.05609(14) 0.06549(14) 0.08141(11) 0.0254(5) Uani 1 1 d . . . H138 H 0.0551 0.1094 0.0963 0.030 Uiso 1 1 calc R . . C132 C 0.48397(13) 0.08248(14) 0.08659(10) 0.0232(5) Uani 1 1 d . . . H132 H 0.4507 0.1180 0.0798 0.028 Uiso 1 1 calc R . . C109 C 0.42524(12) 0.07680(12) 0.21976(9) 0.0170(5) Uani 1 1 d . . . C144 C 0.00929(15) 0.17536(17) 0.35021(13) 0.0333(6) Uani 1 1 d . . . H144 H 0.0199 0.2012 0.3194 0.040 Uiso 1 1 calc R . . C126 C 0.41624(16) 0.24064(15) 0.40085(11) 0.0300(6) Uani 1 1 d . . . H126 H 0.3767 0.2644 0.3855 0.036 Uiso 1 1 calc R . . C129 C 0.58391(16) -0.01915(16) 0.10704(11) 0.0316(6) Uani 1 1 d . . . H129 H 0.6185 -0.0533 0.1144 0.038 Uiso 1 1 calc R . . C128 C 0.52663(14) -0.00791(14) 0.14195(10) 0.0250(5) Uani 1 1 d . . . H128 H 0.5220 -0.0351 0.1729 0.030 Uiso 1 1 calc R . . C103 C 0.27391(15) 0.15349(14) 0.40839(10) 0.0250(5) Uani 1 1 d . . . H103 H 0.2988 0.1691 0.4391 0.030 Uiso 1 1 calc R . . C131 C 0.54033(15) 0.07007(15) 0.05153(10) 0.0266(6) Uani 1 1 d . . . H131 H 0.5447 0.0966 0.0202 0.032 Uiso 1 1 calc R . . C119 C 0.10705(13) 0.08347(13) 0.27917(10) 0.0207(5) Uani 1 1 d . . . C107 C 0.48699(13) 0.12265(13) 0.28767(10) 0.0208(5) Uani 1 1 d . . . H107 H 0.5239 0.1405 0.3100 0.025 Uiso 1 1 calc R . . C112 C 0.33123(14) 0.01791(14) 0.09460(10) 0.0230(5) Uani 1 1 d . . . H112 H 0.3670 0.0071 0.0687 0.028 Uiso 1 1 calc R . . C140 C 0.03713(16) 0.08413(17) 0.40880(12) 0.0332(6) Uani 1 1 d . . . H140 H 0.0663 0.0466 0.4183 0.040 Uiso 1 1 calc R . . C123 C 0.53270(16) 0.17293(17) 0.44554(11) 0.0326(7) Uani 1 1 d . . . H123 H 0.5728 0.1496 0.4605 0.039 Uiso 1 1 calc R . . C102 C 0.20161(14) 0.14350(14) 0.40364(10) 0.0242(5) Uani 1 1 d . . . H102 H 0.1662 0.1507 0.4305 0.029 Uiso 1 1 calc R . . C142 C -0.06596(17) 0.1548(2) 0.42626(13) 0.0421(8) Uani 1 1 d . . . H142 H -0.1062 0.1666 0.4480 0.051 Uiso 1 1 calc R . . C143 C -0.05114(17) 0.19166(19) 0.38099(14) 0.0405(8) Uani 1 1 d . . . H143 H -0.0819 0.2278 0.3709 0.049 Uiso 1 1 calc R . . C125 C 0.46187(19) 0.27306(17) 0.43691(12) 0.0367(7) Uani 1 1 d . . . H125 H 0.4529 0.3185 0.4464 0.044 Uiso 1 1 calc R . . C124 C 0.52035(18) 0.23917(17) 0.45888(12) 0.0370(7) Uani 1 1 d . . . H124 H 0.5518 0.2615 0.4831 0.044 Uiso 1 1 calc R . . C141 C -0.02305(17) 0.10149(19) 0.43988(12) 0.0398(8) Uani 1 1 d . . . H141 H -0.0342 0.0760 0.4708 0.048 Uiso 1 1 calc R . . C201 C 0.25623(14) 0.19315(12) 0.21483(10) 0.0221(5) Uani 1 1 d . . . C202 C 0.33152(15) 0.20808(13) 0.20263(12) 0.0275(6) Uani 1 1 d . . . C203 C 0.36120(15) 0.25262(14) 0.24203(12) 0.0287(6) Uani 1 1 d . . . C204 C 0.30423(16) 0.27260(15) 0.27722(11) 0.0301(6) Uani 1 1 d . . . C205 C 0.23798(16) 0.23887(14) 0.25968(11) 0.0300(6) Uani 1 1 d . . . C206 C 0.20640(16) 0.19406(14) 0.17070(12) 0.0291(6) Uani 1 1 d . . . C207 C 0.26781(18) 0.53038(13) 0.11079(12) 0.0321(6) Uani 1 1 d . . . C208 C 0.31835(19) 0.53472(14) 0.15278(14) 0.0373(7) Uani 1 1 d . . . C209 C 0.22214(17) 0.39158(16) 0.02629(10) 0.0328(6) Uani 1 1 d . . . C210 C 0.13808(16) 0.23016(15) 0.17418(13) 0.0317(6) Uani 1 1 d . . . C211 C 0.11098(17) 0.36347(16) 0.07486(12) 0.0331(7) Uani 1 1 d . . . C212 C 0.16632(17) 0.51809(15) 0.17327(13) 0.0350(7) Uani 1 1 d . . . C213 C 0.41301(15) 0.36586(15) 0.24907(13) 0.0327(6) Uani 1 1 d . . . C214 C 0.35704(16) 0.21100(14) 0.15020(12) 0.0300(6) Uani 1 1 d . . . C215 C 0.44170(15) 0.30139(16) 0.17387(14) 0.0351(7) Uani 1 1 d . . . C216 C 0.20097(19) 0.27893(16) 0.04657(12) 0.0353(7) Uani 1 1 d . . . C217 C 0.19571(19) 0.47779(16) 0.25878(12) 0.0387(7) Uani 1 1 d . . . C218 C 0.32316(19) 0.45022(16) 0.27681(12) 0.0369(7) Uani 1 1 d . . . C219 C 0.45409(15) 0.37174(17) 0.16137(13) 0.0350(7) Uani 1 1 d . . . C220 C 0.35433(18) 0.38897(16) 0.03999(11) 0.0347(7) Uani 1 1 d . . . C221 C 0.21946(19) 0.52368(14) 0.21728(13) 0.0357(7) Uani 1 1 d . . . C222 C 0.19179(16) 0.52199(14) 0.12077(12) 0.0299(6) Uani 1 1 d . . . C223 C 0.08703(15) 0.33203(18) 0.21392(13) 0.0361(7) Uani 1 1 d . . . C224 C 0.40400(17) 0.47383(16) 0.20192(15) 0.0390(7) Uani 1 1 d . . . C225 C 0.34590(17) 0.49310(14) 0.23778(12) 0.0336(7) Uani 1 1 d . . . C226 C 0.17862(17) 0.23647(14) 0.08586(11) 0.0302(6) Uani 1 1 d . . . C227 C 0.43680(15) 0.41193(17) 0.20769(13) 0.0363(7) Uani 1 1 d . . . C228 C 0.23149(17) 0.19856(13) 0.11757(11) 0.0292(6) Uani 1 1 d . . . C229 C 0.35142(19) 0.45654(16) 0.06066(13) 0.0375(7) Uani 1 1 d . . . C230 C 0.29081(18) 0.35680(16) 0.02296(11) 0.0345(7) Uani 1 1 d . . . C231 C 0.16961(16) 0.33931(16) 0.28396(11) 0.0304(6) Uani 1 1 d . . . C232 C 0.23323(18) 0.37249(15) 0.30141(11) 0.0333(6) Uani 1 1 d . . . C233 C 0.22002(18) 0.45676(15) 0.04609(11) 0.0313(6) Uani 1 1 d . . . C234 C 0.16652(18) 0.34452(15) 0.04105(11) 0.0329(7) Uani 1 1 d . . . C235 C 0.32851(18) 0.25083(16) 0.06516(12) 0.0357(7) Uani 1 1 d . . . C236 C 0.35792(17) 0.38469(15) 0.28306(11) 0.0327(6) Uani 1 1 d . . . C237 C 0.30199(17) 0.33745(16) 0.29802(11) 0.0323(6) Uani 1 1 d . . . C238 C 0.27816(19) 0.28747(15) 0.03494(11) 0.0349(7) Uani 1 1 d . . . C239 C 0.12012(16) 0.25545(15) 0.12179(13) 0.0327(6) Uani 1 1 d . . . C240 C 0.12972(17) 0.44506(16) 0.24148(13) 0.0372(7) Uani 1 1 d . . . C241 C 0.39366(18) 0.28420(15) 0.08250(13) 0.0355(7) Uani 1 1 d . . . C242 C 0.41616(15) 0.29869(15) 0.22834(13) 0.0326(6) Uani 1 1 d . . . C243 C 0.10853(16) 0.43110(15) 0.09520(12) 0.0327(7) Uani 1 1 d . . . C244 C 0.12043(15) 0.26668(16) 0.21962(12) 0.0320(6) Uani 1 1 d . . . C245 C 0.30563(17) 0.20541(14) 0.10631(12) 0.0311(6) Uani 1 1 d . . . C246 C 0.08755(15) 0.31778(16) 0.11659(13) 0.0327(6) Uani 1 1 d . . . C247 C 0.41259(15) 0.25892(15) 0.13568(13) 0.0337(7) Uani 1 1 d . . . C248 C 0.16189(16) 0.47712(15) 0.08124(12) 0.0313(6) Uani 1 1 d . . . C249 C 0.38687(17) 0.49924(15) 0.14918(14) 0.0381(7) Uani 1 1 d . . . C250 C 0.06953(15) 0.35735(17) 0.16258(13) 0.0338(7) Uani 1 1 d . . . C251 C 0.11702(16) 0.37690(17) 0.25345(13) 0.0372(7) Uani 1 1 d . . . C252 C 0.40366(17) 0.46123(16) 0.10452(13) 0.0362(7) Uani 1 1 d . . . C253 C 0.24640(19) 0.44127(17) 0.28835(12) 0.0392(8) Uani 1 1 d . . . C254 C 0.08291(15) 0.42700(17) 0.15001(14) 0.0367(7) Uani 1 1 d . . . C255 C 0.28633(19) 0.49020(16) 0.06412(13) 0.0374(7) Uani 1 1 d . . . C256 C 0.40699(17) 0.35154(17) 0.07054(13) 0.0362(7) Uani 1 1 d . . . C257 C 0.43737(16) 0.39617(17) 0.11021(14) 0.0383(7) Uani 1 1 d . . . C258 C 0.2929(2) 0.53116(14) 0.20618(13) 0.0381(7) Uani 1 1 d . . . C259 C 0.17299(17) 0.27165(16) 0.26292(12) 0.0335(6) Uani 1 1 d . . . C260 C 0.11165(17) 0.47025(17) 0.18804(14) 0.0374(7) Uani 1 1 d . . . Na Na 0.27451(6) 0.18652(5) -0.13692(4) 0.0259(2) Uani 1 1 d . . . O1 O 0.34095(11) 0.08350(11) -0.09313(8) 0.0334(4) Uani 1 1 d . . . O2 O 0.21767(13) 0.12511(11) -0.21240(9) 0.0400(5) Uani 1 1 d . . . O3 O 0.16931(10) 0.22392(10) -0.07574(8) 0.0299(4) Uani 1 1 d . . . O4 O 0.36730(11) 0.22028(10) -0.06892(9) 0.0330(5) Uani 1 1 d . . . O5 O 0.36886(14) 0.15983(11) -0.20698(10) 0.0430(5) Uani 1 1 d . . . O6 O 0.20179(11) 0.29293(11) -0.17253(9) 0.0370(5) Uani 1 1 d . . . N1 N 0.18609(14) 0.08493(13) -0.10356(11) 0.0369(6) Uani 1 1 d . . . N2 N 0.35783(13) 0.29258(12) -0.16594(10) 0.0290(5) Uani 1 1 d . . . C1 C 0.2296(2) 0.02730(16) -0.08502(16) 0.0461(8) Uani 1 1 d . . . H1A H 0.1997 0.0003 -0.0602 0.055 Uiso 1 1 calc R . . H1B H 0.2412 -0.0015 -0.1160 0.055 Uiso 1 1 calc R . . C2 C 0.14138(19) 0.0676(2) -0.14968(17) 0.0503(9) Uani 1 1 d . . . H2A H 0.1026 0.1017 -0.1536 0.060 Uiso 1 1 calc R . . H2B H 0.1178 0.0237 -0.1431 0.060 Uiso 1 1 calc R . . C3 C 0.1417(2) 0.1092(2) -0.0598(2) 0.0621(12) Uani 1 1 d . . . H3A H 0.1710 0.1072 -0.0268 0.075 Uiso 1 1 calc R . . H3B H 0.1003 0.0780 -0.0552 0.075 Uiso 1 1 calc R . . C4 C 0.2977(2) 0.04561(19) -0.05821(16) 0.0496(9) Uani 1 1 d . . . H4A H 0.2870 0.0722 -0.0258 0.060 Uiso 1 1 calc R . . H4B H 0.3240 0.0045 -0.0473 0.060 Uiso 1 1 calc R . . C5 C 0.1834(2) 0.0637(2) -0.20060(18) 0.0550(10) Uani 1 1 d . . . H5A H 0.2205 0.0279 -0.1977 0.066 Uiso 1 1 calc R . . H5B H 0.1501 0.0516 -0.2300 0.066 Uiso 1 1 calc R . . C6 C 0.1129(2) 0.17749(19) -0.06516(19) 0.0551(10) Uani 1 1 d . . . H6A H 0.0770 0.1787 -0.0945 0.066 Uiso 1 1 calc R . . H6B H 0.0876 0.1904 -0.0319 0.066 Uiso 1 1 calc R . . C7 C 0.40881(18) 0.10537(18) -0.07181(15) 0.0431(8) Uani 1 1 d . . . H7A H 0.4429 0.1149 -0.1013 0.052 Uiso 1 1 calc R . . H7B H 0.4300 0.0691 -0.0497 0.052 Uiso 1 1 calc R . . C8 C 0.2674(2) 0.1183(2) -0.25692(15) 0.0551(10) Uani 1 1 d . . . H8A H 0.2659 0.1597 -0.2787 0.066 Uiso 1 1 calc R . . H8B H 0.2518 0.0803 -0.2796 0.066 Uiso 1 1 calc R . . C9 C 0.1427(2) 0.28853(19) -0.08819(15) 0.0476(9) Uani 1 1 d . . . H9A H 0.1766 0.3227 -0.0740 0.057 Uiso 1 1 calc R . . H9B H 0.0952 0.2951 -0.0705 0.057 Uiso 1 1 calc R . . C10 C 0.3995(2) 0.16699(16) -0.03879(14) 0.0402(8) Uani 1 1 d . . . H10A H 0.3684 0.1565 -0.0078 0.048 Uiso 1 1 calc R . . H10B H 0.4475 0.1817 -0.0253 0.048 Uiso 1 1 calc R . . C11 C 0.3430(2) 0.10651(18) -0.23857(16) 0.0507(9) Uani 1 1 d . . . H11A H 0.3447 0.0643 -0.2177 0.061 Uiso 1 1 calc R . . H11B H 0.3750 0.1010 -0.2699 0.061 Uiso 1 1 calc R . . C12 C 0.1341(2) 0.2988(2) -0.14539(16) 0.0515(9) Uani 1 1 d . . . H12A H 0.0997 0.2651 -0.1597 0.062 Uiso 1 1 calc R . . H12B H 0.1134 0.3440 -0.1519 0.062 Uiso 1 1 calc R . . C13 C 0.41530(15) 0.27368(15) -0.07743(12) 0.0309(6) Uani 1 1 d . . . H13A H 0.4613 0.2565 -0.0926 0.037 Uiso 1 1 calc R . . H13B H 0.4264 0.2960 -0.0432 0.037 Uiso 1 1 calc R . . C14 C 0.39728(18) 0.21539(17) -0.23658(12) 0.0369(7) Uani 1 1 d . . . H14A H 0.3600 0.2331 -0.2612 0.044 Uiso 1 1 calc R . . H14B H 0.4399 0.2011 -0.2577 0.044 Uiso 1 1 calc R . . C15 C 0.24060(18) 0.35511(16) -0.17420(14) 0.0398(7) Uani 1 1 d . . . H15A H 0.2447 0.3741 -0.1379 0.048 Uiso 1 1 calc R . . H15B H 0.2144 0.3878 -0.1969 0.048 Uiso 1 1 calc R . . C16 C 0.38151(17) 0.32345(15) -0.11520(13) 0.0337(6) Uani 1 1 d . . . H16A H 0.3391 0.3445 -0.0977 0.040 Uiso 1 1 calc R . . H16B H 0.4172 0.3594 -0.1230 0.040 Uiso 1 1 calc R . . C17 C 0.41887(17) 0.26864(16) -0.19700(13) 0.0345(7) Uani 1 1 d . . . H17A H 0.4561 0.2501 -0.1727 0.041 Uiso 1 1 calc R . . H17B H 0.4409 0.3070 -0.2163 0.041 Uiso 1 1 calc R . . C18 C 0.31551(18) 0.34183(16) -0.19682(14) 0.0377(7) Uani 1 1 d . . . H18A H 0.3104 0.3253 -0.2338 0.045 Uiso 1 1 calc R . . H18B H 0.3427 0.3847 -0.1981 0.045 Uiso 1 1 calc R . . Cl1 Cl 0.20118(6) 0.50866(4) 0.41882(3) 0.0457(2) Uani 1 1 d D . . Cl2 Cl 0.28619(4) 0.38727(4) 0.47140(3) 0.04216(18) Uani 1 1 d D . . C1S C 0.16518(10) 0.42881(7) 0.41862(8) 0.0314(6) Uani 1 1 d GD . . C2S C 0.20266(8) 0.37565(8) 0.44170(8) 0.0320(6) Uani 1 1 d GD . . C3S C 0.17336(10) 0.31131(7) 0.44058(8) 0.0350(7) Uani 1 1 d GD . . H3S H 0.1990 0.2750 0.4564 0.042 Uiso 1 1 calc R . . C4S C 0.10658(10) 0.30012(7) 0.41639(9) 0.0409(7) Uani 1 1 d GD . . H4S H 0.0866 0.2561 0.4156 0.049 Uiso 1 1 calc R . . C5S C 0.06909(8) 0.35327(10) 0.39331(8) 0.0404(7) Uani 1 1 d GD . . H5S H 0.0235 0.3456 0.3768 0.049 Uiso 1 1 calc R . . C6S C 0.09839(10) 0.41762(8) 0.39442(8) 0.0394(7) Uani 1 1 d GD . . H6S H 0.0728 0.4539 0.3786 0.047 Uiso 1 1 calc R . . Cl3 Cl 0.24670(19) 0.29492(11) -0.4083(3) 0.0830(17) Uani 0.522(8) 1 d PDU A 1 Cl4 Cl 0.1955(3) 0.15457(19) -0.45337(13) 0.0663(11) Uani 0.522(8) 1 d PDU A 1 C7S C 0.1872(3) 0.2454(2) -0.3729(2) 0.0369(16) Uani 0.522(8) 1 d PGDU A 1 C8S C 0.1642(5) 0.1839(3) -0.3929(2) 0.0326(14) Uani 0.522(8) 1 d PGDU A 1 C9S C 0.1164(5) 0.1444(4) -0.3638(3) 0.041(2) Uani 0.522(8) 1 d PGDU A 1 H9S H 0.1007 0.1024 -0.3775 0.049 Uiso 0.522(8) 1 calc PR A 1 C10S C 0.0914(5) 0.1664(3) -0.3145(2) 0.044(2) Uani 0.522(8) 1 d PGDU A 1 H10S H 0.0587 0.1394 -0.2946 0.052 Uiso 0.522(8) 1 calc PR A 1 C11S C 0.1144(5) 0.2280(3) -0.2945(2) 0.048(2) Uani 0.522(8) 1 d PGDU A 1 H11S H 0.0973 0.2430 -0.2609 0.057 Uiso 0.522(8) 1 calc PR A 1 C12S C 0.1622(4) 0.2675(3) -0.3236(2) 0.0512(19) Uani 0.522(8) 1 d PGDU A 1 H12S H 0.1779 0.3095 -0.3099 0.061 Uiso 0.522(8) 1 calc PR A 1 Cl5 Cl 0.26717(17) 0.29996(12) -0.3669(3) 0.0781(18) Uani 0.478(8) 1 d PDU A 2 Cl6 Cl 0.2228(4) 0.1763(3) -0.4398(2) 0.0830(16) Uani 0.478(8) 1 d PDU A 2 C13S C 0.1937(3) 0.2503(3) -0.3512(2) 0.0352(15) Uani 0.478(8) 1 d PGDU A 2 C14S C 0.1761(5) 0.1946(4) -0.3820(3) 0.042(2) Uani 0.478(8) 1 d PGDU A 2 C15S C 0.1166(6) 0.1551(5) -0.3686(4) 0.054(3) Uani 0.478(8) 1 d PGDU A 2 H15S H 0.1045 0.1171 -0.3897 0.065 Uiso 0.478(8) 1 calc PR A 2 C16S C 0.0747(5) 0.1712(5) -0.3244(4) 0.050(3) Uani 0.478(8) 1 d PGDU A 2 H16S H 0.0341 0.1442 -0.3152 0.060 Uiso 0.478(8) 1 calc PR A 2 C17S C 0.0924(5) 0.2269(4) -0.2935(3) 0.051(3) Uani 0.478(8) 1 d PGDU A 2 H17S H 0.0638 0.2379 -0.2633 0.062 Uiso 0.478(8) 1 calc PR A 2 C18S C 0.1518(4) 0.2664(4) -0.3069(3) 0.0462(18) Uani 0.478(8) 1 d PGDU A 2 H18S H 0.1639 0.3044 -0.2859 0.055 Uiso 0.478(8) 1 calc PR A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co 0.01797(14) 0.02148(15) 0.01854(15) 0.00107(13) 0.00005(13) -0.00060(12) N103 0.0187(10) 0.0183(10) 0.0162(9) -0.0008(8) -0.0002(8) 0.0011(8) C115 0.0204(12) 0.0187(12) 0.0204(12) 0.0002(10) -0.0009(10) -0.0017(9) N101 0.0178(10) 0.0210(10) 0.0176(9) 0.0009(8) 0.0012(8) 0.0006(8) C105 0.0212(12) 0.0207(11) 0.0160(11) 0.0017(9) -0.0027(9) 0.0010(10) C133 0.0189(11) 0.0269(13) 0.0193(11) -0.0016(10) 0.0003(10) -0.0023(10) C114 0.0170(11) 0.0207(11) 0.0193(11) -0.0001(9) -0.0026(10) -0.0006(9) C101 0.0210(12) 0.0203(12) 0.0200(11) 0.0015(10) 0.0063(9) -0.0015(10) C110 0.0194(11) 0.0198(12) 0.0170(11) 0.0018(9) -0.0001(9) 0.0019(9) N104 0.0169(9) 0.0200(10) 0.0183(10) 0.0017(8) 0.0005(8) -0.0020(8) C137 0.0220(13) 0.0400(16) 0.0259(13) 0.0025(12) -0.0022(11) 0.0013(12) C106 0.0163(11) 0.0213(11) 0.0166(11) 0.0034(10) -0.0009(9) 0.0007(9) C139 0.0193(12) 0.0314(14) 0.0218(12) -0.0036(11) 0.0025(10) -0.0060(11) C117 0.0170(12) 0.0292(14) 0.0264(13) 0.0003(11) -0.0020(10) -0.0043(10) C120 0.0228(12) 0.0219(12) 0.0226(12) 0.0022(10) 0.0027(10) -0.0008(10) N102 0.0151(9) 0.0219(9) 0.0162(9) 0.0034(9) -0.0010(7) 0.0002(8) C122 0.0246(13) 0.0356(14) 0.0185(12) 0.0049(11) -0.0039(10) -0.0005(11) C113 0.0215(12) 0.0307(13) 0.0206(11) -0.0050(10) -0.0011(10) 0.0005(11) C104 0.0196(12) 0.0210(11) 0.0170(11) -0.0005(9) -0.0015(9) 0.0003(9) C116 0.0159(11) 0.0200(12) 0.0244(12) -0.0013(10) 0.0017(10) -0.0007(9) C118 0.0178(11) 0.0314(13) 0.0275(13) 0.0010(11) 0.0023(10) -0.0042(10) C135 0.0286(14) 0.0317(14) 0.0276(14) -0.0074(12) -0.0033(11) -0.0054(12) C127 0.0197(11) 0.0242(12) 0.0150(11) -0.0016(9) -0.0014(9) -0.0019(10) C134 0.0213(12) 0.0277(13) 0.0278(13) -0.0021(11) -0.0003(11) -0.0006(10) C111 0.0196(12) 0.0211(12) 0.0180(11) 0.0005(10) 0.0000(9) 0.0012(10) C130 0.0224(13) 0.0464(17) 0.0199(12) -0.0037(12) 0.0035(10) 0.0002(12) C121 0.0179(11) 0.0327(14) 0.0166(11) 0.0032(10) -0.0009(9) -0.0015(10) C108 0.0148(10) 0.0294(13) 0.0218(12) 0.0037(10) -0.0003(9) 0.0015(9) C136 0.0238(13) 0.0423(17) 0.0222(12) -0.0054(12) -0.0046(11) -0.0053(12) C138 0.0225(12) 0.0281(13) 0.0256(13) -0.0006(11) -0.0012(10) -0.0001(11) C132 0.0210(11) 0.0280(13) 0.0205(12) 0.0022(11) -0.0021(10) -0.0018(10) C109 0.0156(10) 0.0169(11) 0.0185(11) 0.0045(9) 0.0000(9) 0.0017(9) C144 0.0245(14) 0.0407(17) 0.0347(16) -0.0003(13) 0.0024(12) 0.0028(12) C126 0.0324(14) 0.0303(14) 0.0273(14) -0.0035(12) -0.0054(12) -0.0010(12) C129 0.0253(14) 0.0423(17) 0.0272(14) -0.0010(12) 0.0014(11) 0.0127(13) C128 0.0245(12) 0.0337(14) 0.0168(11) 0.0034(11) -0.0016(10) 0.0066(11) C103 0.0243(13) 0.0336(14) 0.0172(11) -0.0042(10) 0.0001(10) 0.0023(11) C131 0.0266(13) 0.0357(15) 0.0174(11) 0.0030(11) 0.0019(10) -0.0044(11) C119 0.0187(11) 0.0203(12) 0.0231(12) 0.0039(10) 0.0022(9) -0.0024(10) C107 0.0188(11) 0.0253(13) 0.0183(11) 0.0022(10) -0.0039(9) -0.0006(10) C112 0.0214(12) 0.0274(13) 0.0200(12) -0.0037(10) -0.0002(10) 0.0007(10) C140 0.0281(13) 0.0388(16) 0.0328(14) 0.0038(13) 0.0057(12) -0.0038(13) C123 0.0234(13) 0.0490(18) 0.0256(14) 0.0042(13) -0.0075(11) -0.0044(13) C102 0.0234(13) 0.0306(14) 0.0186(12) -0.0013(10) 0.0048(10) 0.0013(11) C142 0.0240(14) 0.067(2) 0.0353(17) -0.0146(16) 0.0087(13) -0.0048(15) C143 0.0290(15) 0.053(2) 0.0390(17) -0.0066(15) 0.0030(13) 0.0087(14) C125 0.0464(18) 0.0356(16) 0.0280(14) -0.0067(13) -0.0092(13) -0.0054(14) C124 0.0400(16) 0.0471(18) 0.0238(14) -0.0008(13) -0.0094(12) -0.0150(15) C141 0.0324(15) 0.058(2) 0.0285(14) 0.0013(15) 0.0074(12) -0.0148(15) C201 0.0283(13) 0.0175(11) 0.0206(11) 0.0037(9) -0.0019(10) -0.0016(10) C202 0.0240(13) 0.0186(12) 0.0398(16) 0.0066(11) -0.0059(12) 0.0035(10) C203 0.0300(13) 0.0243(13) 0.0319(15) 0.0067(11) -0.0125(12) 0.0031(11) C204 0.0366(15) 0.0291(14) 0.0245(13) 0.0102(11) -0.0140(12) -0.0040(12) C205 0.0357(14) 0.0301(13) 0.0241(13) 0.0081(11) 0.0009(12) -0.0029(12) C206 0.0329(14) 0.0197(13) 0.0345(15) 0.0039(11) -0.0083(12) -0.0064(11) C207 0.0416(16) 0.0189(12) 0.0358(15) 0.0092(11) -0.0078(14) -0.0012(12) C208 0.0479(18) 0.0183(13) 0.0456(18) 0.0028(13) -0.0084(15) -0.0081(13) C209 0.0446(17) 0.0390(16) 0.0147(11) 0.0037(11) -0.0047(11) 0.0075(13) C210 0.0259(13) 0.0275(14) 0.0417(16) 0.0043(13) -0.0021(12) -0.0124(11) C211 0.0316(15) 0.0354(15) 0.0324(15) 0.0031(13) -0.0172(13) -0.0009(12) C212 0.0372(16) 0.0241(14) 0.0437(17) -0.0020(13) 0.0002(14) 0.0127(12) C213 0.0280(13) 0.0319(14) 0.0382(15) 0.0033(13) -0.0180(14) -0.0042(11) C214 0.0277(14) 0.0229(13) 0.0393(15) 0.0031(12) 0.0068(12) 0.0094(11) C215 0.0166(12) 0.0389(17) 0.0498(18) 0.0049(15) -0.0015(12) 0.0087(12) C216 0.0500(19) 0.0308(15) 0.0253(14) -0.0079(12) -0.0101(13) -0.0023(14) C217 0.0484(18) 0.0392(16) 0.0283(15) -0.0155(13) 0.0010(13) 0.0149(14) C218 0.0452(18) 0.0354(16) 0.0299(15) -0.0109(13) -0.0146(14) 0.0033(14) C219 0.0151(12) 0.0410(17) 0.0488(18) 0.0073(14) 0.0034(12) -0.0029(11) C220 0.0401(16) 0.0403(16) 0.0238(13) 0.0086(12) 0.0139(12) -0.0011(14) C221 0.0490(19) 0.0208(13) 0.0373(15) -0.0121(12) -0.0024(14) 0.0084(13) C222 0.0328(15) 0.0183(12) 0.0386(15) 0.0036(11) -0.0052(12) 0.0081(11) C223 0.0178(13) 0.0529(19) 0.0376(16) 0.0034(14) 0.0058(12) -0.0047(13) C224 0.0321(16) 0.0296(15) 0.055(2) -0.0025(14) -0.0122(15) -0.0130(13) C225 0.0398(16) 0.0222(13) 0.0387(16) -0.0093(12) -0.0116(13) -0.0055(12) C226 0.0381(15) 0.0256(13) 0.0270(13) -0.0086(11) -0.0097(12) -0.0042(12) C227 0.0197(12) 0.0409(16) 0.0482(18) 0.0012(15) -0.0100(12) -0.0109(13) C228 0.0389(15) 0.0189(12) 0.0298(13) -0.0021(10) -0.0094(13) -0.0024(12) C229 0.0435(18) 0.0356(16) 0.0335(16) 0.0113(13) 0.0115(14) -0.0026(14) C230 0.0464(17) 0.0413(16) 0.0159(12) 0.0009(12) 0.0051(12) 0.0040(14) C231 0.0332(15) 0.0393(16) 0.0188(12) 0.0000(11) 0.0101(11) 0.0044(12) C232 0.0444(17) 0.0385(16) 0.0170(12) -0.0022(11) 0.0033(12) -0.0008(14) C233 0.0439(17) 0.0302(14) 0.0198(12) 0.0113(11) -0.0076(12) -0.0021(13) C234 0.0451(17) 0.0297(14) 0.0239(14) 0.0016(11) -0.0163(13) -0.0009(13) C235 0.0436(17) 0.0342(15) 0.0292(15) -0.0102(12) 0.0041(13) 0.0092(14) C236 0.0428(16) 0.0296(14) 0.0258(13) 0.0014(12) -0.0204(12) -0.0027(13) C237 0.0367(16) 0.0430(17) 0.0171(12) 0.0036(12) -0.0076(11) 0.0053(13) C238 0.0509(19) 0.0347(15) 0.0191(12) -0.0065(11) 0.0034(13) 0.0019(14) C239 0.0253(13) 0.0314(15) 0.0413(16) 0.0020(13) -0.0142(12) -0.0085(12) C240 0.0376(16) 0.0384(16) 0.0358(16) -0.0021(13) 0.0154(13) 0.0194(13) C241 0.0405(16) 0.0306(15) 0.0354(16) -0.0003(13) 0.0210(14) 0.0113(13) C242 0.0218(13) 0.0329(15) 0.0430(16) 0.0068(13) -0.0154(12) 0.0022(11) C243 0.0273(14) 0.0347(15) 0.0361(15) 0.0040(13) -0.0160(12) 0.0086(12) C244 0.0218(13) 0.0416(17) 0.0326(15) 0.0096(13) 0.0028(11) -0.0100(12) C245 0.0394(16) 0.0209(13) 0.0330(15) -0.0048(11) 0.0043(13) 0.0061(12) C246 0.0184(12) 0.0374(16) 0.0425(17) -0.0010(13) -0.0119(12) -0.0062(12) C247 0.0238(13) 0.0294(15) 0.0478(18) 0.0034(13) 0.0065(13) 0.0114(12) C248 0.0355(15) 0.0265(13) 0.0320(14) 0.0097(12) -0.0140(13) 0.0083(12) C249 0.0338(15) 0.0266(15) 0.0538(19) 0.0053(14) -0.0033(14) -0.0139(13) C250 0.0146(12) 0.0456(17) 0.0411(17) 0.0063(14) -0.0031(12) 0.0045(12) C251 0.0287(14) 0.0503(18) 0.0327(15) -0.0028(15) 0.0137(13) 0.0061(13) C252 0.0298(15) 0.0363(16) 0.0426(17) 0.0085(14) 0.0033(13) -0.0150(13) C253 0.052(2) 0.0412(17) 0.0239(13) -0.0177(12) 0.0010(13) 0.0063(15) C254 0.0201(13) 0.0423(18) 0.0477(18) -0.0002(15) -0.0039(12) 0.0134(12) C255 0.0469(18) 0.0304(15) 0.0349(15) 0.0157(13) 0.0018(14) -0.0036(14) C256 0.0303(15) 0.0399(17) 0.0383(17) 0.0042(14) 0.0170(13) 0.0004(13) C257 0.0237(13) 0.0436(18) 0.0477(18) 0.0049(15) 0.0100(13) -0.0086(13) C258 0.0527(19) 0.0187(13) 0.0429(17) -0.0075(12) -0.0056(15) -0.0029(13) C259 0.0370(15) 0.0346(15) 0.0288(15) 0.0085(12) 0.0108(12) -0.0036(13) C260 0.0283(15) 0.0359(16) 0.0480(18) -0.0023(14) 0.0042(14) 0.0147(13) Na 0.0218(5) 0.0243(5) 0.0317(5) -0.0021(4) 0.0007(4) 0.0012(4) O1 0.0333(10) 0.0354(11) 0.0314(10) 0.0016(9) -0.0016(8) -0.0088(9) O2 0.0483(13) 0.0280(11) 0.0437(12) -0.0089(9) -0.0060(11) 0.0009(10) O3 0.0267(10) 0.0300(10) 0.0332(10) -0.0023(9) -0.0029(8) 0.0021(8) O4 0.0337(11) 0.0282(10) 0.0370(11) 0.0024(9) -0.0073(9) -0.0024(9) O5 0.0487(14) 0.0346(12) 0.0457(13) -0.0065(10) 0.0097(11) 0.0012(10) O6 0.0305(11) 0.0398(12) 0.0407(12) 0.0000(10) 0.0023(9) 0.0016(9) N1 0.0324(13) 0.0277(12) 0.0504(15) 0.0007(12) 0.0090(12) -0.0004(11) N2 0.0287(12) 0.0266(12) 0.0317(12) 0.0046(10) -0.0011(10) -0.0006(10) C1 0.0425(18) 0.0299(15) 0.066(2) 0.0100(16) 0.0011(17) -0.0097(14) C2 0.0309(16) 0.047(2) 0.073(3) -0.0015(19) -0.0023(17) -0.0085(15) C3 0.056(2) 0.042(2) 0.088(3) -0.002(2) 0.043(2) -0.0063(18) C4 0.045(2) 0.047(2) 0.057(2) 0.0180(17) 0.0125(17) 0.0079(16) C5 0.051(2) 0.0430(19) 0.071(3) -0.0107(19) -0.016(2) -0.0073(17) C6 0.0379(19) 0.047(2) 0.080(3) -0.005(2) 0.0266(19) -0.0039(16) C7 0.0387(17) 0.0427(19) 0.0480(19) -0.0025(15) -0.0032(15) 0.0029(15) C8 0.072(2) 0.051(2) 0.0423(19) -0.0152(16) -0.0181(19) 0.0055(19) C9 0.054(2) 0.0437(19) 0.0453(19) -0.0018(16) 0.0097(17) 0.0183(17) C10 0.0512(19) 0.0301(15) 0.0393(17) -0.0014(13) -0.0179(15) 0.0063(14) C11 0.056(2) 0.0388(18) 0.057(2) -0.0123(16) 0.0080(18) -0.0003(16) C12 0.0344(17) 0.067(2) 0.053(2) 0.0122(19) 0.0071(16) 0.0192(17) C13 0.0256(13) 0.0337(15) 0.0333(15) -0.0040(12) -0.0018(12) -0.0009(12) C14 0.0353(15) 0.0438(17) 0.0316(16) -0.0003(13) 0.0059(12) 0.0022(13) C15 0.0402(17) 0.0317(16) 0.0475(18) 0.0019(14) -0.0043(15) 0.0077(14) C16 0.0340(15) 0.0268(14) 0.0403(16) -0.0033(13) 0.0009(13) -0.0025(12) C17 0.0323(15) 0.0361(16) 0.0353(16) 0.0034(13) 0.0047(13) -0.0011(13) C18 0.0382(16) 0.0304(15) 0.0446(18) 0.0114(14) -0.0014(14) 0.0016(13) Cl1 0.0739(6) 0.0273(4) 0.0360(4) -0.0005(3) -0.0024(4) -0.0047(4) Cl2 0.0356(4) 0.0421(4) 0.0487(4) -0.0003(4) -0.0027(3) -0.0031(3) C1S 0.0369(15) 0.0306(15) 0.0266(13) -0.0060(12) 0.0080(12) -0.0014(12) C2S 0.0344(15) 0.0349(15) 0.0268(14) -0.0042(12) 0.0060(12) -0.0002(13) C3S 0.0390(16) 0.0288(14) 0.0371(16) 0.0004(13) 0.0064(13) -0.0028(13) C4S 0.0445(18) 0.0414(18) 0.0368(17) -0.0006(14) 0.0054(15) -0.0095(15) C5S 0.0313(15) 0.053(2) 0.0374(17) -0.0116(15) 0.0046(13) -0.0035(15) C6S 0.0421(17) 0.0433(18) 0.0328(15) -0.0027(14) 0.0045(13) 0.0119(15) Cl3 0.0623(16) 0.0465(11) 0.140(4) 0.0274(15) 0.034(2) -0.0087(10) Cl4 0.117(3) 0.0474(16) 0.0344(13) 0.0101(10) 0.0299(14) 0.0262(15) C7S 0.033(3) 0.032(3) 0.046(4) 0.007(2) -0.002(3) 0.002(2) C8S 0.034(3) 0.036(3) 0.027(3) 0.004(2) 0.000(3) 0.004(2) C9S 0.042(5) 0.041(4) 0.041(3) -0.003(3) 0.007(3) -0.007(3) C10S 0.032(4) 0.056(4) 0.043(4) 0.003(3) 0.012(4) 0.011(3) C11S 0.048(6) 0.058(4) 0.037(4) -0.010(3) 0.005(3) 0.026(3) C12S 0.053(5) 0.033(3) 0.067(5) -0.016(3) 0.005(4) 0.017(3) Cl5 0.0429(13) 0.0477(12) 0.144(5) 0.0216(17) 0.032(2) 0.0004(9) Cl6 0.117(4) 0.071(3) 0.061(2) 0.0076(17) 0.046(2) 0.040(2) C13S 0.025(3) 0.038(3) 0.043(4) 0.013(2) -0.001(3) 0.009(2) C14S 0.044(5) 0.041(4) 0.042(4) 0.001(3) 0.011(4) 0.016(3) C15S 0.057(6) 0.031(4) 0.073(6) -0.003(4) 0.010(4) 0.005(3) C16S 0.042(6) 0.042(4) 0.066(5) 0.017(3) 0.011(5) 0.001(4) C17S 0.033(6) 0.060(5) 0.062(5) 0.000(4) 0.015(4) 0.012(3) C18S 0.029(4) 0.058(5) 0.051(5) -0.013(4) 0.001(3) 0.006(3) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Co N101 1.983(2) . ? Co N103 1.988(2) . ? Co N104 1.988(2) . ? Co N102 1.9955(19) . ? Co C201 2.261(2) . ? N103 C111 1.373(3) . ? N103 C114 1.378(3) . ? C115 C116 1.391(4) . ? C115 C114 1.393(3) . ? C115 C133 1.488(3) . ? N101 C101 1.382(3) . ? N101 C104 1.383(3) . ? C105 C104 1.393(4) . ? C105 C106 1.397(3) . ? C105 C121 1.491(3) . ? C133 C138 1.397(4) . ? C133 C134 1.402(4) . ? C114 C113 1.439(3) . ? C101 C120 1.382(4) . ? C101 C102 1.444(4) . ? C110 C111 1.387(3) . ? C110 C109 1.389(3) . ? C110 C127 1.491(3) . ? N104 C116 1.375(3) . ? N104 C119 1.380(3) . ? C137 C136 1.380(4) . ? C137 C138 1.396(4) . ? C106 N102 1.381(3) . ? C106 C107 1.442(3) . ? C139 C144 1.387(4) . ? C139 C140 1.397(4) . ? C139 C120 1.502(3) . ? C117 C118 1.340(4) . ? C117 C116 1.450(3) . ? C120 C119 1.382(4) . ? N102 C109 1.376(3) . ? C122 C123 1.391(4) . ? C122 C121 1.403(4) . ? C113 C112 1.352(4) . ? C104 C103 1.445(3) . ? C118 C119 1.435(3) . ? C135 C136 1.384(4) . ? C135 C134 1.395(4) . ? C127 C128 1.390(4) . ? C127 C132 1.408(4) . ? C111 C112 1.444(3) . ? C130 C131 1.381(4) . ? C130 C129 1.393(4) . ? C121 C126 1.382(4) . ? C108 C107 1.349(4) . ? C108 C109 1.439(3) . ? C132 C131 1.384(4) . ? C144 C143 1.394(4) . ? C126 C125 1.394(4) . ? C129 C128 1.390(4) . ? C103 C102 1.352(4) . ? C140 C141 1.399(4) . ? C123 C124 1.379(5) . ? C142 C141 1.367(5) . ? C142 C143 1.380(5) . ? C125 C124 1.386(5) . ? C201 C206 1.440(4) . ? C201 C202 1.451(4) . ? C201 C205 1.487(4) . ? C202 C214 1.400(4) . ? C202 C203 1.437(4) . ? C203 C242 1.408(4) . ? C203 C204 1.429(4) . ? C204 C237 1.393(4) . ? C204 C205 1.461(4) . ? C205 C259 1.366(4) . ? C206 C228 1.415(4) . ? C206 C210 1.452(4) . ? C207 C208 1.410(4) . ? C207 C222 1.432(4) . ? C207 C255 1.460(5) . ? C208 C258 1.423(5) . ? C208 C249 1.449(5) . ? C209 C233 1.390(4) . ? C209 C234 1.437(4) . ? C209 C230 1.444(4) . ? C210 C244 1.392(5) . ? C210 C239 1.448(4) . ? C211 C234 1.382(5) . ? C211 C243 1.440(4) . ? C211 C246 1.453(4) . ? C212 C222 1.402(4) . ? C212 C260 1.435(5) . ? C212 C221 1.481(4) . ? C213 C236 1.378(5) . ? C213 C242 1.436(4) . ? C213 C227 1.454(5) . ? C214 C247 1.446(4) . ? C214 C245 1.458(4) . ? C215 C247 1.387(5) . ? C215 C242 1.448(5) . ? C215 C219 1.453(5) . ? C216 C226 1.363(4) . ? C216 C234 1.458(4) . ? C216 C238 1.461(5) . ? C217 C253 1.397(5) . ? C217 C240 1.446(5) . ? C217 C221 1.454(5) . ? C218 C225 1.366(5) . ? C218 C253 1.454(5) . ? C218 C236 1.461(4) . ? C219 C257 1.408(5) . ? C219 C227 1.448(5) . ? C220 C230 1.401(5) . ? C220 C229 1.443(5) . ? C220 C256 1.444(5) . ? C221 C258 1.388(5) . ? C222 C248 1.445(4) . ? C223 C250 1.422(4) . ? C223 C244 1.446(5) . ? C223 C251 1.445(5) . ? C224 C227 1.380(5) . ? C224 C225 1.451(5) . ? C224 C249 1.453(5) . ? C225 C258 1.469(4) . ? C226 C239 1.456(5) . ? C226 C228 1.467(4) . ? C228 C245 1.401(4) . ? C229 C255 1.376(5) . ? C229 C252 1.466(5) . ? C230 C238 1.432(4) . ? C231 C232 1.415(4) . ? C231 C251 1.444(4) . ? C231 C259 1.448(4) . ? C232 C253 1.428(5) . ? C232 C237 1.448(4) . ? C233 C248 1.446(4) . ? C233 C255 1.463(5) . ? C235 C238 1.403(5) . ? C235 C245 1.437(4) . ? C235 C241 1.439(5) . ? C236 C237 1.444(4) . ? C239 C246 1.384(4) . ? C240 C251 1.409(5) . ? C240 C260 1.471(5) . ? C241 C256 1.395(4) . ? C241 C247 1.470(5) . ? C243 C248 1.388(4) . ? C243 C254 1.458(5) . ? C244 C259 1.460(4) . ? C246 C250 1.438(5) . ? C249 C252 1.388(5) . ? C250 C254 1.443(5) . ? C252 C257 1.443(5) . ? C254 C260 1.391(5) . ? C256 C257 1.448(5) . ? Na O2 2.487(2) . ? Na O4 2.508(2) . ? Na O5 2.530(3) . ? Na O3 2.583(2) . ? Na O1 2.629(2) . ? Na O6 2.661(2) . ? Na N2 2.710(3) . ? Na N1 2.728(3) . ? O1 C4 1.404(4) . ? O1 C7 1.428(4) . ? O2 C5 1.408(4) . ? O2 C8 1.452(5) . ? O3 C9 1.411(4) . ? O3 C6 1.416(4) . ? O4 C13 1.399(4) . ? O4 C10 1.432(4) . ? O5 C11 1.408(4) . ? O5 C14 1.432(4) . ? O6 C12 1.426(4) . ? O6 C15 1.430(4) . ? N1 C3 1.453(5) . ? N1 C2 1.463(5) . ? N1 C1 1.474(4) . ? N2 C17 1.449(4) . ? N2 C18 1.473(4) . ? N2 C16 1.481(4) . ? C1 C4 1.471(5) . ? C2 C5 1.497(6) . ? C3 C6 1.465(6) . ? C7 C10 1.491(5) . ? C8 C11 1.484(6) . ? C9 C12 1.460(5) . ? C13 C16 1.506(4) . ? C14 C17 1.507(4) . ? C15 C18 1.515(5) . ? Cl1 C1S 1.7221(14) . ? Cl2 C2S 1.7256(14) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C2S C3S 1.3900 . ? C3S C4S 1.3900 . ? C4S C5S 1.3900 . ? C5S C6S 1.3900 . ? Cl3 C7S 1.7217(18) . ? Cl4 C8S 1.7262(18) . ? C7S C8S 1.3900 . ? C7S C12S 1.3900 . ? C8S C9S 1.3900 . ? C9S C10S 1.3900 . ? C10S C11S 1.3900 . ? C11S C12S 1.3900 . ? Cl5 C13S 1.7222(18) . ? Cl6 C14S 1.7270(18) . ? C13S C14S 1.3900 . ? C13S C18S 1.3900 . ? C14S C15S 1.3900 . ? C15S C16S 1.3900 . ? C16S C17S 1.3900 . ? C17S C18S 1.3900 . ? 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 N101 Co N103 172.80(9) . . ? N101 Co N104 90.12(8) . . ? N103 Co N104 89.61(8) . . ? N101 Co N102 89.36(8) . . ? N103 Co N102 89.91(8) . . ? N104 Co N102 172.00(8) . . ? N101 Co C201 95.28(9) . . ? N103 Co C201 91.92(9) . . ? N104 Co C201 92.21(9) . . ? N102 Co C201 95.80(9) . . ? C111 N103 C114 104.98(19) . . ? C111 N103 Co 127.36(16) . . ? C114 N103 Co 127.29(16) . . ? C116 C115 C114 122.5(2) . . ? C116 C115 C133 119.1(2) . . ? C114 C115 C133 118.4(2) . . ? C101 N101 C104 105.7(2) . . ? C101 N101 Co 126.83(17) . . ? C104 N101 Co 127.29(16) . . ? C104 C105 C106 122.2(2) . . ? C104 C105 C121 118.9(2) . . ? C106 C105 C121 118.8(2) . . ? C138 C133 C134 118.5(2) . . ? C138 C133 C115 120.5(2) . . ? C134 C133 C115 121.0(2) . . ? N103 C114 C115 126.1(2) . . ? N103 C114 C113 110.7(2) . . ? C115 C114 C113 123.2(2) . . ? N101 C101 C120 126.3(2) . . ? N101 C101 C102 109.8(2) . . ? C120 C101 C102 123.9(2) . . ? C111 C110 C109 123.3(2) . . ? C111 C110 C127 117.6(2) . . ? C109 C110 C127 119.0(2) . . ? C116 N104 C119 105.21(19) . . ? C116 N104 Co 127.34(16) . . ? C119 N104 Co 127.38(16) . . ? C136 C137 C138 119.9(3) . . ? N102 C106 C105 125.9(2) . . ? N102 C106 C107 110.5(2) . . ? C105 C106 C107 123.5(2) . . ? C144 C139 C140 118.5(3) . . ? C144 C139 C120 119.6(2) . . ? C140 C139 C120 121.9(3) . . ? C118 C117 C116 106.9(2) . . ? C101 C120 C119 123.7(2) . . ? C101 C120 C139 119.2(2) . . ? C119 C120 C139 117.0(2) . . ? C109 N102 C106 105.06(19) . . ? C109 N102 Co 126.70(15) . . ? C106 N102 Co 127.05(16) . . ? C123 C122 C121 120.4(3) . . ? C112 C113 C114 106.9(2) . . ? N101 C104 C105 126.5(2) . . ? N101 C104 C103 110.2(2) . . ? C105 C104 C103 123.3(2) . . ? N104 C116 C115 126.4(2) . . ? N104 C116 C117 110.1(2) . . ? C115 C116 C117 123.5(2) . . ? C117 C118 C119 107.3(2) . . ? C136 C135 C134 119.8(3) . . ? C128 C127 C132 118.6(2) . . ? C128 C127 C110 121.1(2) . . ? C132 C127 C110 120.2(2) . . ? C135 C134 C133 120.6(3) . . ? N103 C111 C110 125.9(2) . . ? N103 C111 C112 110.8(2) . . ? C110 C111 C112 123.2(2) . . ? C131 C130 C129 119.5(3) . . ? C126 C121 C122 118.7(3) . . ? C126 C121 C105 120.3(2) . . ? C122 C121 C105 120.9(2) . . ? C107 C108 C109 107.1(2) . . ? C137 C136 C135 120.5(3) . . ? C133 C138 C137 120.6(3) . . ? C131 C132 C127 119.9(2) . . ? N102 C109 C110 126.2(2) . . ? N102 C109 C108 110.6(2) . . ? C110 C109 C108 123.0(2) . . ? C139 C144 C143 121.2(3) . . ? C121 C126 C125 120.7(3) . . ? C128 C129 C130 119.8(3) . . ? C129 C128 C127 121.1(2) . . ? C102 C103 C104 106.8(2) . . ? C130 C131 C132 121.1(3) . . ? N104 C119 C120 125.6(2) . . ? N104 C119 C118 110.4(2) . . ? C120 C119 C118 124.0(2) . . ? C108 C107 C106 106.7(2) . . ? C113 C112 C111 106.5(2) . . ? C139 C140 C141 119.8(3) . . ? C124 C123 C122 120.3(3) . . ? C103 C102 C101 107.5(2) . . ? C141 C142 C143 120.3(3) . . ? C142 C143 C144 119.4(3) . . ? C124 C125 C126 120.2(3) . . ? C123 C124 C125 119.8(3) . . ? C142 C141 C140 120.7(3) . . ? C206 C201 C202 116.4(2) . . ? C206 C201 C205 115.6(2) . . ? C202 C201 C205 104.5(2) . . ? C206 C201 Co 109.91(17) . . ? C202 C201 Co 101.10(17) . . ? C205 C201 Co 108.14(16) . . ? C214 C202 C203 119.7(3) . . ? C214 C202 C201 121.9(3) . . ? C203 C202 C201 110.1(3) . . ? C242 C203 C204 119.8(3) . . ? C242 C203 C202 120.5(3) . . ? C204 C203 C202 108.6(2) . . ? C237 C204 C203 120.8(3) . . ? C237 C204 C205 121.0(3) . . ? C203 C204 C205 107.4(2) . . ? C259 C205 C204 119.6(3) . . ? C259 C205 C201 122.4(3) . . ? C204 C205 C201 108.7(2) . . ? C228 C206 C201 121.3(3) . . ? C228 C206 C210 108.0(3) . . ? C201 C206 C210 120.8(3) . . ? C208 C207 C222 121.4(3) . . ? C208 C207 C255 118.7(3) . . ? C222 C207 C255 107.8(3) . . ? C207 C208 C258 119.0(3) . . ? C207 C208 C249 119.9(3) . . ? C258 C208 C249 108.8(3) . . ? C233 C209 C234 119.7(3) . . ? C233 C209 C230 119.5(3) . . ? C234 C209 C230 109.1(3) . . ? C244 C210 C239 120.7(3) . . ? C244 C210 C206 120.7(3) . . ? C239 C210 C206 108.4(3) . . ? C234 C211 C243 119.8(3) . . ? C234 C211 C246 119.5(3) . . ? C243 C211 C246 108.6(3) . . ? C222 C212 C260 121.0(3) . . ? C222 C212 C221 118.5(3) . . ? C260 C212 C221 108.7(3) . . ? C236 C213 C242 120.5(3) . . ? C236 C213 C227 119.6(3) . . ? C242 C213 C227 108.4(3) . . ? C202 C214 C247 120.2(3) . . ? C202 C214 C245 119.4(3) . . ? C247 C214 C245 108.6(3) . . ? C247 C215 C242 120.4(3) . . ? C247 C215 C219 119.9(3) . . ? C242 C215 C219 106.9(3) . . ? C226 C216 C234 119.5(3) . . ? C226 C216 C238 120.7(3) . . ? C234 C216 C238 107.5(3) . . ? C253 C217 C240 119.2(3) . . ? C253 C217 C221 120.5(3) . . ? C240 C217 C221 108.7(3) . . ? C225 C218 C253 121.2(3) . . ? C225 C218 C236 120.0(3) . . ? C253 C218 C236 107.2(3) . . ? C257 C219 C227 119.7(3) . . ? C257 C219 C215 119.7(3) . . ? C227 C219 C215 108.9(3) . . ? C230 C220 C229 120.3(3) . . ? C230 C220 C256 119.2(3) . . ? C229 C220 C256 108.3(3) . . ? C258 C221 C217 120.3(3) . . ? C258 C221 C212 120.1(3) . . ? C217 C221 C212 106.8(3) . . ? C212 C222 C207 119.9(3) . . ? C212 C222 C248 119.0(3) . . ? C207 C222 C248 108.9(3) . . ? C250 C223 C244 120.3(3) . . ? C250 C223 C251 119.4(3) . . ? C244 C223 C251 109.0(3) . . ? C227 C224 C225 119.6(3) . . ? C227 C224 C249 120.1(3) . . ? C225 C224 C249 108.3(3) . . ? C218 C225 C224 120.5(3) . . ? C218 C225 C258 120.4(3) . . ? C224 C225 C258 106.9(3) . . ? C216 C226 C239 120.8(3) . . ? C216 C226 C228 120.8(3) . . ? C239 C226 C228 106.7(3) . . ? C224 C227 C219 120.3(3) . . ? C224 C227 C213 120.4(3) . . ? C219 C227 C213 107.0(3) . . ? C245 C228 C206 121.0(3) . . ? C245 C228 C226 119.1(3) . . ? C206 C228 C226 109.2(3) . . ? C255 C229 C220 120.6(3) . . ? C255 C229 C252 119.6(3) . . ? C220 C229 C252 107.8(3) . . ? C220 C230 C238 120.8(3) . . ? C220 C230 C209 119.7(3) . . ? C238 C230 C209 107.9(3) . . ? C232 C231 C251 118.6(3) . . ? C232 C231 C259 120.8(3) . . ? C251 C231 C259 108.5(3) . . ? C231 C232 C253 121.1(3) . . ? C231 C232 C237 118.8(3) . . ? C253 C232 C237 107.4(3) . . ? C209 C233 C248 120.1(3) . . ? C209 C233 C255 120.8(3) . . ? C248 C233 C255 107.6(3) . . ? C211 C234 C209 120.6(3) . . ? C211 C234 C216 120.5(3) . . ? C209 C234 C216 107.3(3) . . ? C238 C235 C245 121.5(3) . . ? C238 C235 C241 118.4(3) . . ? C245 C235 C241 108.5(3) . . ? C213 C236 C237 120.6(3) . . ? C213 C236 C218 119.9(3) . . ? C237 C236 C218 107.2(3) . . ? C204 C237 C236 119.0(3) . . ? C204 C237 C232 119.6(3) . . ? C236 C237 C232 109.0(3) . . ? C235 C238 C230 120.5(3) . . ? C235 C238 C216 118.3(3) . . ? C230 C238 C216 108.2(3) . . ? C246 C239 C210 119.8(3) . . ? C246 C239 C226 119.7(3) . . ? C210 C239 C226 107.7(3) . . ? C251 C240 C217 120.6(3) . . ? C251 C240 C260 119.0(3) . . ? C217 C240 C260 108.1(3) . . ? C256 C241 C235 121.7(3) . . ? C256 C241 C247 118.9(3) . . ? C235 C241 C247 108.4(3) . . ? C203 C242 C213 119.2(3) . . ? C203 C242 C215 119.2(3) . . ? C213 C242 C215 108.7(3) . . ? C248 C243 C211 120.3(3) . . ? C248 C243 C254 120.3(3) . . ? C211 C243 C254 107.0(3) . . ? C210 C244 C223 119.2(3) . . ? C210 C244 C259 119.5(3) . . ? C223 C244 C259 107.2(3) . . ? C228 C245 C235 119.5(3) . . ? C228 C245 C214 119.2(3) . . ? C235 C245 C214 107.8(3) . . ? C239 C246 C250 121.0(3) . . ? C239 C246 C211 120.0(3) . . ? C250 C246 C211 107.8(3) . . ? C215 C247 C214 120.1(3) . . ? C215 C247 C241 120.8(3) . . ? C214 C247 C241 106.7(3) . . ? C243 C248 C222 120.3(3) . . ? C243 C248 C233 119.6(3) . . ? C222 C248 C233 108.1(3) . . ? C252 C249 C208 120.7(3) . . ? C252 C249 C224 119.9(3) . . ? C208 C249 C224 107.6(3) . . ? C223 C250 C246 118.9(3) . . ? C223 C250 C254 120.0(3) . . ? C246 C250 C254 108.1(3) . . ? C240 C251 C231 120.1(3) . . ? C240 C251 C223 120.8(3) . . ? C231 C251 C223 107.5(3) . . ? C249 C252 C257 120.3(3) . . ? C249 C252 C229 119.7(3) . . ? C257 C252 C229 107.4(3) . . ? C217 C253 C232 120.5(3) . . ? C217 C253 C218 118.7(3) . . ? C232 C253 C218 109.2(3) . . ? C260 C254 C250 120.6(3) . . ? C260 C254 C243 119.4(3) . . ? C250 C254 C243 108.4(3) . . ? C229 C255 C207 121.4(3) . . ? C229 C255 C233 119.1(3) . . ? C207 C255 C233 107.6(3) . . ? C241 C256 C220 119.5(3) . . ? C241 C256 C257 120.6(3) . . ? C220 C256 C257 108.0(3) . . ? C219 C257 C252 119.6(3) . . ? C219 C257 C256 120.1(3) . . ? C252 C257 C256 108.4(3) . . ? C221 C258 C208 121.1(3) . . ? C221 C258 C225 118.9(3) . . ? C208 C258 C225 108.4(3) . . ? C205 C259 C231 120.3(3) . . ? C205 C259 C244 120.3(3) . . ? C231 C259 C244 107.9(3) . . ? C254 C260 C212 120.0(3) . . ? C254 C260 C240 120.1(3) . . ? C212 C260 C240 107.7(3) . . ? O2 Na O4 159.68(9) . . ? O2 Na O5 69.84(9) . . ? O4 Na O5 93.57(8) . . ? O2 Na O3 106.24(8) . . ? O4 Na O3 91.63(7) . . ? O5 Na O3 171.84(9) . . ? O2 Na O1 97.57(8) . . ? O4 Na O1 66.84(7) . . ? O5 Na O1 78.92(8) . . ? O3 Na O1 108.95(7) . . ? O2 Na O6 85.58(8) . . ? O4 Na O6 111.03(8) . . ? O5 Na O6 106.20(8) . . ? O3 Na O6 65.99(7) . . ? O1 Na O6 174.72(8) . . ? O2 Na N2 114.58(9) . . ? O4 Na N2 65.72(8) . . ? O5 Na N2 65.63(8) . . ? O3 Na N2 111.13(8) . . ? O1 Na N2 117.17(8) . . ? O6 Na N2 64.82(7) . . ? O2 Na N1 67.59(9) . . ? O4 Na N1 113.33(9) . . ? O5 Na N1 117.91(9) . . ? O3 Na N1 65.35(7) . . ? O1 Na N1 64.61(7) . . ? O6 Na N1 113.12(8) . . ? N2 Na N1 176.45(9) . . ? C4 O1 C7 115.2(3) . . ? C4 O1 Na 114.61(19) . . ? C7 O1 Na 109.07(18) . . ? C5 O2 C8 111.4(3) . . ? C5 O2 Na 117.1(2) . . ? C8 O2 Na 111.56(19) . . ? C9 O3 C6 112.4(3) . . ? C9 O3 Na 113.02(19) . . ? C6 O3 Na 118.33(19) . . ? C13 O4 C10 112.4(2) . . ? C13 O4 Na 122.00(17) . . ? C10 O4 Na 116.38(17) . . ? C11 O5 C14 114.4(3) . . ? C11 O5 Na 108.5(2) . . ? C14 O5 Na 116.76(18) . . ? C12 O6 C15 112.4(3) . . ? C12 O6 Na 110.1(2) . . ? C15 O6 Na 116.56(17) . . ? C3 N1 C2 111.2(3) . . ? C3 N1 C1 109.0(3) . . ? C2 N1 C1 111.9(3) . . ? C3 N1 Na 108.8(2) . . ? C2 N1 Na 105.5(2) . . ? C1 N1 Na 110.45(19) . . ? C17 N2 C18 110.2(2) . . ? C17 N2 C16 111.8(2) . . ? C18 N2 C16 109.5(2) . . ? C17 N2 Na 109.15(18) . . ? C18 N2 Na 111.13(18) . . ? C16 N2 Na 104.97(17) . . ? C4 C1 N1 114.6(3) . . ? N1 C2 C5 113.5(3) . . ? N1 C3 C6 116.3(4) . . ? O1 C4 C1 109.3(3) . . ? O2 C5 C2 111.5(3) . . ? O3 C6 C3 110.9(3) . . ? O1 C7 C10 111.1(3) . . ? O2 C8 C11 111.5(3) . . ? O3 C9 C12 112.5(3) . . ? O4 C10 C7 111.2(3) . . ? O5 C11 C8 111.9(3) . . ? O6 C12 C9 111.4(3) . . ? O4 C13 C16 109.6(2) . . ? O5 C14 C17 107.3(2) . . ? O6 C15 C18 108.4(2) . . ? N2 C16 C13 113.0(2) . . ? N2 C17 C14 112.5(3) . . ? N2 C18 C15 113.6(3) . . ? C2S C1S C6S 120.0 . . ? C2S C1S Cl1 120.66(11) . . ? C6S C1S Cl1 119.33(11) . . ? C3S C2S C1S 120.0 . . ? C3S C2S Cl2 118.58(10) . . ? C1S C2S Cl2 121.42(10) . . ? C4S C3S C2S 120.0 . . ? C3S C4S C5S 120.0 . . ? C6S C5S C4S 120.0 . . ? C5S C6S C1S 120.0 . . ? C8S C7S C12S 120.0 . . ? C8S C7S Cl3 120.68(16) . . ? C12S C7S Cl3 119.32(16) . . ? C7S C8S C9S 120.0 . . ? C7S C8S Cl4 121.04(15) . . ? C9S C8S Cl4 118.95(15) . . ? C10S C9S C8S 120.0 . . ? C9S C10S C11S 120.0 . . ? C12S C11S C10S 120.0 . . ? C11S C12S C7S 120.0 . . ? C14S C13S C18S 120.0 . . ? C14S C13S Cl5 120.90(17) . . ? C18S C13S Cl5 119.10(17) . . ? C13S C14S C15S 120.0 . . ? C13S C14S Cl6 121.39(16) . . ? C15S C14S Cl6 118.45(17) . . ? C16S C15S C14S 120.0 . . ? C15S C16S C17S 120.0 . . ? C18S C17S C16S 120.0 . . ? C17S C18S C13S 120.0 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.23 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.707 _refine_diff_density_min -0.462 _refine_diff_density_rms 0.067 # Attachment 'sal16_250K.cif' data_CoTPP_Cryptand[2,2,2]Na_C60_250_K _database_code_depnum_ccdc_archive 'CCDC 721102' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60, C44 H28 N4 Co1, C18 H36 O6 N2 Na1, 2(C6 H4 Cl2)' _chemical_formula_sum 'C134 H72 Cl4 Co N6 Na O6' _chemical_formula_weight 2085.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 18.6600(10) _cell_length_b 20.1340(10) _cell_length_c 25.1690(10) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 9456.0(8) _cell_formula_units_Z 4 _cell_measurement_temperature 250(2) _cell_measurement_reflns_used 41542 _cell_measurement_theta_min 2 _cell_measurement_theta_max 25 _exptl_crystal_description prism _exptl_crystal_colour black _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4288 _exptl_absorpt_coefficient_mu 0.370 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.8663 _exptl_absorpt_correction_T_max 0.8972 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 250(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 34543 _diffrn_reflns_av_R_equivalents 0.0643 _diffrn_reflns_av_sigmaI/netI 0.0867 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.20 _diffrn_reflns_theta_max 26.08 _reflns_number_total 18499 _reflns_number_gt 12864 _reflns_threshold_expression >2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1420P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.518(15) _refine_ls_number_reflns 18499 _refine_ls_number_parameters 2005 _refine_ls_number_restraints 8937 _refine_ls_R_factor_all 0.1015 _refine_ls_R_factor_gt 0.0718 _refine_ls_wR_factor_ref 0.2078 _refine_ls_wR_factor_gt 0.1870 _refine_ls_goodness_of_fit_ref 0.991 _refine_ls_restrained_S_all 0.870 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Co Co 0.26864(2) 0.08710(2) 0.245967(18) 0.03695(12) Uani 1 1 d . . . N101 N 0.25608(14) 0.11364(14) 0.32108(11) 0.0361(6) Uani 1 1 d . A . N102 N 0.37412(13) 0.08915(14) 0.25645(10) 0.0338(5) Uani 1 1 d . A . N103 N 0.28278(14) 0.05027(14) 0.17384(10) 0.0344(6) Uani 1 1 d . A . N104 N 0.16366(14) 0.07192(14) 0.23907(11) 0.0380(7) Uani 1 1 d . A . C101 C 0.19175(19) 0.1175(2) 0.34859(15) 0.0431(8) Uani 1 1 d . . . C102 C 0.2052(2) 0.1413(2) 0.40161(16) 0.0519(10) Uani 1 1 d . A . H102 H 0.1706 0.1486 0.4281 0.062 Uiso 1 1 calc R . . C103 C 0.2758(2) 0.1511(2) 0.40631(15) 0.0506(9) Uani 1 1 d . . . H103 H 0.2999 0.1658 0.4369 0.061 Uiso 1 1 calc R A . C104 C 0.30793(19) 0.13490(19) 0.35606(14) 0.0409(8) Uani 1 1 d . A . C105 C 0.38081(18) 0.13892(19) 0.34557(14) 0.0395(8) Uani 1 1 d . . . C106 C 0.41124(18) 0.11704(19) 0.29892(14) 0.0385(8) Uani 1 1 d . A . C107 C 0.48644(19) 0.1189(2) 0.28702(15) 0.0447(9) Uani 1 1 d . . . H107 H 0.5227 0.1350 0.3095 0.054 Uiso 1 1 calc R A . C108 C 0.49604(17) 0.0938(2) 0.23864(15) 0.0446(8) Uani 1 1 d . A . H108 H 0.5400 0.0888 0.2208 0.054 Uiso 1 1 calc R . . C109 C 0.42576(17) 0.07566(17) 0.21855(13) 0.0350(8) Uani 1 1 d . . . C110 C 0.41393(17) 0.05250(17) 0.16761(14) 0.0369(7) Uani 1 1 d . A . C111 C 0.34632(18) 0.04122(17) 0.14689(13) 0.0354(7) Uani 1 1 d . . . C112 C 0.3329(2) 0.0193(2) 0.09358(15) 0.0448(9) Uani 1 1 d . A . H112 H 0.3675 0.0084 0.0679 0.054 Uiso 1 1 calc R . . C113 C 0.2620(2) 0.0173(2) 0.08731(14) 0.0472(9) Uani 1 1 d . . . H113 H 0.2376 0.0060 0.0559 0.057 Uiso 1 1 calc R A . C114 C 0.22965(18) 0.03525(17) 0.13685(14) 0.0380(7) Uani 1 1 d . A . C115 C 0.15608(19) 0.03668(18) 0.14624(15) 0.0404(8) Uani 1 1 d . . . C116 C 0.12677(17) 0.05181(18) 0.19512(14) 0.0386(8) Uani 1 1 d . A . C117 C 0.0516(2) 0.0467(2) 0.20649(17) 0.0520(10) Uani 1 1 d . . . H117 H 0.0154 0.0338 0.1827 0.062 Uiso 1 1 calc R A . C118 C 0.04273(19) 0.0640(2) 0.25744(17) 0.0525(10) Uani 1 1 d . A . H118 H -0.0008 0.0648 0.2762 0.063 Uiso 1 1 calc R . . C119 C 0.11259(18) 0.08106(19) 0.27823(15) 0.0408(8) Uani 1 1 d . . . C120 C 0.12549(19) 0.1032(2) 0.32869(16) 0.0486(9) Uani 1 1 d . A . C121 C 0.4282(2) 0.1711(2) 0.38650(14) 0.0456(9) Uani 1 1 d . A . C122 C 0.4852(2) 0.1365(3) 0.40948(16) 0.0548(10) Uani 1 1 d . . . H122 H 0.4935 0.0918 0.4007 0.066 Uiso 1 1 calc R A . C123 C 0.5297(3) 0.1690(3) 0.44554(19) 0.0741(15) Uani 1 1 d . A . H123 H 0.5688 0.1462 0.4604 0.089 Uiso 1 1 calc R . . C124 C 0.5172(3) 0.2339(3) 0.4597(2) 0.0814(17) Uani 1 1 d . . . H124 H 0.5470 0.2552 0.4846 0.098 Uiso 1 1 calc R A . C125 C 0.4614(3) 0.2668(3) 0.4375(2) 0.0755(14) Uani 1 1 d . A . H125 H 0.4523 0.3110 0.4476 0.091 Uiso 1 1 calc R . . C126 C 0.4174(3) 0.2366(3) 0.40006(18) 0.0637(12) Uani 1 1 d . . . H126 H 0.3803 0.2610 0.3840 0.076 Uiso 1 1 calc R A . C127 C 0.47630(18) 0.0423(2) 0.13143(14) 0.0430(9) Uani 1 1 d . . . C128 C 0.5239(2) -0.0090(2) 0.13927(16) 0.0559(11) Uani 1 1 d . A . H128 H 0.5182 -0.0376 0.1685 0.067 Uiso 1 1 calc R . . C129 C 0.5800(2) -0.0185(3) 0.10447(18) 0.0707(14) Uani 1 1 d . . . H129 H 0.6124 -0.0535 0.1103 0.085 Uiso 1 1 calc R A . C130 C 0.5888(2) 0.0222(3) 0.06172(18) 0.0656(13) Uani 1 1 d . A . H130 H 0.6265 0.0144 0.0377 0.079 Uiso 1 1 calc R . . C131 C 0.5440(2) 0.0735(3) 0.05373(18) 0.0620(12) Uani 1 1 d . . . H131 H 0.5514 0.1020 0.0247 0.074 Uiso 1 1 calc R A . C132 C 0.4863(2) 0.0852(2) 0.08812(16) 0.0520(9) Uani 1 1 d . A . H132 H 0.4550 0.1210 0.0823 0.062 Uiso 1 1 calc R . . C133 C 0.10816(19) 0.0209(2) 0.10035(16) 0.0454(9) Uani 1 1 d . A . C134 C 0.1073(2) -0.0409(2) 0.07667(18) 0.0559(10) Uani 1 1 d . . . H134 H 0.1366 -0.0749 0.0903 0.067 Uiso 1 1 calc R A . C135 C 0.0641(2) -0.0535(3) 0.03332(19) 0.0620(12) Uani 1 1 d . A . H135 H 0.0652 -0.0956 0.0172 0.074 Uiso 1 1 calc R . . C136 C 0.0204(2) -0.0062(3) 0.01378(19) 0.0676(13) Uani 1 1 d . . . H136 H -0.0091 -0.0154 -0.0156 0.081 Uiso 1 1 calc R A . C137 C 0.0193(2) 0.0548(3) 0.0368(2) 0.0676(13) Uani 1 1 d . A . H137 H -0.0117 0.0876 0.0234 0.081 Uiso 1 1 calc R . . C138 C 0.0631(2) 0.0697(2) 0.07992(17) 0.0549(11) Uani 1 1 d . . . H138 H 0.0622 0.1123 0.0951 0.066 Uiso 1 1 calc R A . C139 C 0.0604(2) 0.1143(3) 0.36376(17) 0.0597(12) Uani 1 1 d . . . C140 C 0.0415(3) 0.0718(4) 0.4036(2) 0.0911(19) Uani 1 1 d . A . H140 H 0.0688 0.0332 0.4089 0.109 Uiso 1 1 calc R . . C141 C -0.0161(4) 0.0834(5) 0.4363(3) 0.110(3) Uani 1 1 d . . . H141 H -0.0272 0.0539 0.4641 0.131 Uiso 1 1 calc R A . C142 C -0.0571(4) 0.1391(6) 0.4276(3) 0.124(3) Uani 1 1 d . A . H142 H -0.0958 0.1481 0.4504 0.149 Uiso 1 1 calc R . . C143 C -0.0431(4) 0.1816(5) 0.3866(4) 0.131(3) Uani 1 1 d . . . H143 H -0.0724 0.2187 0.3801 0.157 Uiso 1 1 calc R A . C144 C 0.0160(3) 0.1679(4) 0.3551(3) 0.100(2) Uani 1 1 d . A . H144 H 0.0263 0.1965 0.3266 0.120 Uiso 1 1 calc R . . C201 C 0.25902(15) 0.19475(18) 0.21427(11) 0.0627(8) Uani 0.613(3) 1 d PDU A 1 C202 C 0.2370(2) 0.23972(16) 0.25697(15) 0.0751(14) Uani 0.613(3) 1 d PDU A 1 C203 C 0.29995(15) 0.27247(14) 0.27755(19) 0.0757(14) Uani 0.613(3) 1 d PDU A 1 C204 C 0.3602(2) 0.25426(14) 0.24468(14) 0.0776(15) Uani 0.613(3) 1 d PDU A 1 C205 C 0.3341(2) 0.2103(2) 0.20368(14) 0.0696(15) Uani 0.613(3) 1 d PDU A 1 C206 C 0.21314(16) 0.1949(2) 0.16843(13) 0.0723(14) Uani 0.613(3) 1 d PDU A 1 C207 C 0.24151(19) 0.2006(2) 0.11530(13) 0.0752(13) Uani 0.613(3) 1 d PDU A 1 C208 C 0.19154(16) 0.23632(17) 0.08213(19) 0.089(2) Uani 0.613(3) 1 d PDU A 1 C209 C 0.1316(2) 0.25440(16) 0.11543(12) 0.0892(15) Uani 0.613(3) 1 d PDU A 1 C210 C 0.1454(2) 0.22932(18) 0.16821(14) 0.0918(19) Uani 0.613(3) 1 d PDU A 1 C211 C 0.17190(17) 0.2723(2) 0.25694(15) 0.0812(14) Uani 0.613(3) 1 d PDU A 1 C212 C 0.1243(2) 0.2656(2) 0.21202(12) 0.0929(18) Uani 0.613(3) 1 d PDU A 1 C213 C 0.0908(3) 0.32963(15) 0.20515(14) 0.1046(19) Uani 0.613(3) 1 d PDU A 1 C214 C 0.1163(2) 0.3740(2) 0.24605(14) 0.1002(16) Uani 0.613(3) 1 d PDU A 1 C215 C 0.16638(17) 0.33824(15) 0.2791(2) 0.094(2) Uani 0.613(3) 1 d PDU A 1 C216 C 0.29493(16) 0.33598(19) 0.29783(16) 0.0810(16) Uani 0.613(3) 1 d PDU A 1 C217 C 0.2268(2) 0.36984(15) 0.29820(17) 0.0895(15) Uani 0.613(3) 1 d PDU A 1 C218 C 0.2391(2) 0.4389(2) 0.28592(16) 0.0960(17) Uani 0.613(3) 1 d PDU A 1 C219 C 0.3151(2) 0.4481(2) 0.27828(15) 0.0930(16) Uani 0.613(3) 1 d PDU A 1 C220 C 0.3494(2) 0.38448(13) 0.28550(15) 0.0866(16) Uani 0.613(3) 1 d PDU A 1 C221 C 0.41237(19) 0.3006(2) 0.23301(16) 0.0873(17) Uani 0.613(3) 1 d PDU A 1 C222 C 0.40712(18) 0.36702(13) 0.2542(2) 0.0899(16) Uani 0.613(3) 1 d PDU A 1 C223 C 0.4327(2) 0.4121(2) 0.21387(13) 0.1053(19) Uani 0.613(3) 1 d PDU A 1 C224 C 0.4537(3) 0.37357(16) 0.16807(16) 0.102(2) Uani 0.613(3) 1 d PDU A 1 C225 C 0.4418(2) 0.3043(2) 0.18004(14) 0.0988(19) Uani 0.613(3) 1 d PDU A 1 C226 C 0.36141(18) 0.2146(2) 0.15285(15) 0.085(2) Uani 0.613(3) 1 d PDU A 1 C227 C 0.4173(3) 0.26196(16) 0.14099(14) 0.0894(18) Uani 0.613(3) 1 d PDU A 1 C228 C 0.4033(2) 0.28683(17) 0.08826(16) 0.102(2) Uani 0.613(3) 1 d PDU A 1 C229 C 0.34032(17) 0.25397(17) 0.0679(2) 0.0914(17) Uani 0.613(3) 1 d PDU A 1 C230 C 0.31430(18) 0.2083(2) 0.10764(12) 0.0844(17) Uani 0.613(3) 1 d PDU A 1 C231 C 0.2725(2) 0.5267(2) 0.11096(13) 0.091(2) Uani 0.613(3) 1 d PDU A 1 C232 C 0.2941(2) 0.48835(17) 0.06524(16) 0.0954(19) Uani 0.613(3) 1 d PDU A 1 C233 C 0.23111(16) 0.45528(15) 0.0450(2) 0.0868(16) Uani 0.613(3) 1 d PDU A 1 C234 C 0.1710(3) 0.47350(15) 0.07803(15) 0.0937(18) Uani 0.613(3) 1 d PDU A 1 C235 C 0.1966(2) 0.5176(2) 0.11900(15) 0.0988(18) Uani 0.613(3) 1 d PDU A 1 C236 C 0.31776(18) 0.5322(2) 0.15413(14) 0.0953(17) Uani 0.613(3) 1 d PDU A 1 C237 C 0.2893(2) 0.5276(2) 0.20732(13) 0.0953(16) Uani 0.613(3) 1 d PDU A 1 C238 C 0.33966(18) 0.49121(17) 0.2397(2) 0.105(2) Uani 0.613(3) 1 d PDU A 1 C239 C 0.4002(3) 0.47309(17) 0.20716(13) 0.1006(17) Uani 0.613(3) 1 d PDU A 1 C240 C 0.3854(3) 0.49749(19) 0.15437(15) 0.106(2) Uani 0.613(3) 1 d PDU A 1 C241 C 0.35934(18) 0.4561(2) 0.06510(16) 0.0942(16) Uani 0.613(3) 1 d PDU A 1 C242 C 0.4062(2) 0.4611(2) 0.11057(13) 0.1025(19) Uani 0.613(3) 1 d PDU A 1 C243 C 0.4405(3) 0.39737(15) 0.11759(14) 0.110(2) Uani 0.613(3) 1 d PDU A 1 C244 C 0.4154(2) 0.3529(2) 0.07664(14) 0.0940(15) Uani 0.613(3) 1 d PDU A 1 C245 C 0.36463(18) 0.38927(14) 0.0446(2) 0.095(2) Uani 0.613(3) 1 d PDU A 1 C246 C 0.23628(17) 0.3916(2) 0.02513(17) 0.0865(16) Uani 0.613(3) 1 d PDU A 1 C247 C 0.3045(2) 0.35779(15) 0.02501(17) 0.0899(15) Uani 0.613(3) 1 d PDU A 1 C248 C 0.2925(2) 0.2884(2) 0.03638(15) 0.0924(16) Uani 0.613(3) 1 d PDU A 1 C249 C 0.21642(19) 0.2802(2) 0.04429(14) 0.0878(16) Uani 0.613(3) 1 d PDU A 1 C250 C 0.1813(2) 0.34339(13) 0.03692(15) 0.0865(16) Uani 0.613(3) 1 d PDU A 1 C251 C 0.11856(19) 0.4273(2) 0.08952(16) 0.1001(19) Uani 0.613(3) 1 d PDU A 1 C252 C 0.12405(18) 0.36070(14) 0.0688(2) 0.0951(17) Uani 0.613(3) 1 d PDU A 1 C253 C 0.0986(2) 0.3152(2) 0.10887(13) 0.1032(19) Uani 0.613(3) 1 d PDU A 1 C254 C 0.0775(3) 0.35354(16) 0.15471(16) 0.104(2) Uani 0.613(3) 1 d PDU A 1 C255 C 0.0900(2) 0.4227(2) 0.14270(15) 0.108(2) Uani 0.613(3) 1 d PDU A 1 C256 C 0.1693(2) 0.5132(3) 0.16983(16) 0.107(2) Uani 0.613(3) 1 d PDU A 1 C257 C 0.1143(3) 0.46507(16) 0.18181(14) 0.113(2) Uani 0.613(3) 1 d PDU A 1 C258 C 0.1279(2) 0.44016(17) 0.23462(17) 0.1056(18) Uani 0.613(3) 1 d PDU A 1 C259 C 0.19098(18) 0.47322(16) 0.2546(2) 0.1049(19) Uani 0.613(3) 1 d PDU A 1 C260 C 0.2166(2) 0.5192(3) 0.21499(13) 0.106(2) Uani 0.613(3) 1 d PDU A 1 C301 C 0.25902(15) 0.19475(18) 0.21427(11) 0.0627(8) Uani 0.387(3) 1 d PDU A 2 C302 C 0.3322(2) 0.2189(2) 0.2215(2) 0.081(3) Uani 0.387(3) 1 d PDU A 2 C303 C 0.3676(3) 0.2190(2) 0.17052(16) 0.079(2) Uani 0.387(3) 1 d PDU A 2 C304 C 0.3154(2) 0.2015(3) 0.13051(19) 0.076(2) Uani 0.387(3) 1 d PDU A 2 C305 C 0.2478(3) 0.1909(3) 0.15701(17) 0.080(3) Uani 0.387(3) 1 d PDU A 2 C306 C 0.2047(2) 0.2296(3) 0.24346(18) 0.075(2) Uani 0.387(3) 1 d PDU A 2 C307 C 0.1395(3) 0.2520(3) 0.21842(19) 0.091(3) Uani 0.387(3) 1 d PDU A 2 C308 C 0.1164(3) 0.3136(2) 0.24224(19) 0.091(2) Uani 0.387(3) 1 d PDU A 2 C309 C 0.1689(2) 0.3306(2) 0.2822(2) 0.087(3) Uani 0.387(3) 1 d PDU A 2 C310 C 0.2232(2) 0.2794(2) 0.2823(2) 0.0710(18) Uani 0.387(3) 1 d PDU A 2 C311 C 0.3499(2) 0.2660(3) 0.25917(19) 0.078(3) Uani 0.387(3) 1 d PDU A 2 C312 C 0.2940(3) 0.2958(2) 0.2910(2) 0.088(3) Uani 0.387(3) 1 d PDU A 2 C313 C 0.3144(3) 0.3644(2) 0.2980(2) 0.083(2) Uani 0.387(3) 1 d PDU A 2 C314 C 0.3821(3) 0.3757(2) 0.2718(2) 0.091(3) Uani 0.387(3) 1 d PDU A 2 C315 C 0.4053(3) 0.3142(2) 0.24795(19) 0.084(2) Uani 0.387(3) 1 d PDU A 2 C316 C 0.4196(3) 0.2656(3) 0.15953(18) 0.087(2) Uani 0.387(3) 1 d PDU A 2 C317 C 0.4384(3) 0.3147(2) 0.1989(2) 0.096(3) Uani 0.387(3) 1 d PDU A 2 C318 C 0.4513(3) 0.3769(3) 0.17206(19) 0.106(3) Uani 0.387(3) 1 d PDU A 2 C319 C 0.4409(3) 0.3664(2) 0.1159(2) 0.100(3) Uani 0.387(3) 1 d PDU A 2 C320 C 0.4211(3) 0.2977(2) 0.1083(2) 0.093(2) Uani 0.387(3) 1 d PDU A 2 C321 C 0.3171(2) 0.2320(3) 0.08140(18) 0.084(2) Uani 0.387(3) 1 d PDU A 2 C322 C 0.3715(3) 0.2809(2) 0.06996(19) 0.091(3) Uani 0.387(3) 1 d PDU A 2 C323 C 0.3388(3) 0.3319(2) 0.0378(2) 0.094(2) Uani 0.387(3) 1 d PDU A 2 C324 C 0.2645(3) 0.3145(2) 0.0296(2) 0.096(3) Uani 0.387(3) 1 d PDU A 2 C325 C 0.2511(3) 0.2522(3) 0.05622(19) 0.087(2) Uani 0.387(3) 1 d PDU A 2 C326 C 0.1847(2) 0.2110(3) 0.13327(17) 0.077(2) Uani 0.387(3) 1 d PDU A 2 C327 C 0.1865(3) 0.2415(3) 0.0814(2) 0.089(3) Uani 0.387(3) 1 d PDU A 2 C328 C 0.1323(3) 0.2925(2) 0.0813(2) 0.091(2) Uani 0.387(3) 1 d PDU A 2 C329 C 0.0971(3) 0.2923(2) 0.13236(18) 0.097(2) Uani 0.387(3) 1 d PDU A 2 C330 C 0.1289(3) 0.2411(3) 0.1648(2) 0.092(3) Uani 0.387(3) 1 d PDU A 2 C331 C 0.2687(3) 0.5277(2) 0.1145(2) 0.088(3) Uani 0.387(3) 1 d PDU A 2 C332 C 0.1947(3) 0.5102(3) 0.1058(2) 0.101(3) Uani 0.387(3) 1 d PDU A 2 C333 C 0.1595(3) 0.5098(2) 0.15687(18) 0.091(2) Uani 0.387(3) 1 d PDU A 2 C334 C 0.2118(3) 0.5271(3) 0.1968(2) 0.088(2) Uani 0.387(3) 1 d PDU A 2 C335 C 0.2795(3) 0.5381(3) 0.17062(18) 0.096(3) Uani 0.387(3) 1 d PDU A 2 C336 C 0.3219(3) 0.4984(3) 0.08434(19) 0.096(2) Uani 0.387(3) 1 d PDU A 2 C337 C 0.3877(3) 0.4770(3) 0.1091(2) 0.109(3) Uani 0.387(3) 1 d PDU A 2 C338 C 0.4096(3) 0.4151(2) 0.0851(2) 0.101(2) Uani 0.387(3) 1 d PDU A 2 C339 C 0.3579(3) 0.3975(2) 0.0449(2) 0.099(3) Uani 0.387(3) 1 d PDU A 2 C340 C 0.3036(3) 0.4485(2) 0.0455(2) 0.089(2) Uani 0.387(3) 1 d PDU A 2 C341 C 0.1770(3) 0.4633(3) 0.0681(2) 0.094(3) Uani 0.387(3) 1 d PDU A 2 C342 C 0.2327(3) 0.4319(2) 0.0370(2) 0.097(3) Uani 0.387(3) 1 d PDU A 2 C343 C 0.2127(3) 0.3634(2) 0.0295(2) 0.092(3) Uani 0.387(3) 1 d PDU A 2 C344 C 0.1448(3) 0.3519(3) 0.0554(2) 0.095(3) Uani 0.387(3) 1 d PDU A 2 C345 C 0.1233(3) 0.4137(2) 0.0797(2) 0.094(3) Uani 0.387(3) 1 d PDU A 2 C346 C 0.1080(3) 0.4626(3) 0.16787(19) 0.094(3) Uani 0.387(3) 1 d PDU A 2 C347 C 0.0894(3) 0.4134(2) 0.1284(2) 0.100(3) Uani 0.387(3) 1 d PDU A 2 C348 C 0.0753(3) 0.3513(3) 0.15506(19) 0.107(3) Uani 0.387(3) 1 d PDU A 2 C349 C 0.0863(3) 0.3626(2) 0.2111(2) 0.099(2) Uani 0.387(3) 1 d PDU A 2 C350 C 0.1058(3) 0.4312(2) 0.2194(2) 0.106(3) Uani 0.387(3) 1 d PDU A 2 C351 C 0.2100(3) 0.4967(3) 0.2460(2) 0.085(2) Uani 0.387(3) 1 d PDU A 2 C352 C 0.1560(3) 0.4475(2) 0.2574(2) 0.099(3) Uani 0.387(3) 1 d PDU A 2 C353 C 0.1883(3) 0.3961(2) 0.2895(2) 0.084(2) Uani 0.387(3) 1 d PDU A 2 C354 C 0.2625(3) 0.4133(2) 0.2978(2) 0.090(2) Uani 0.387(3) 1 d PDU A 2 C355 C 0.2758(3) 0.4754(2) 0.2709(2) 0.089(2) Uani 0.387(3) 1 d PDU A 2 C356 C 0.3425(3) 0.5177(3) 0.19435(19) 0.092(2) Uani 0.387(3) 1 d PDU A 2 C357 C 0.3405(3) 0.4862(2) 0.2459(2) 0.090(3) Uani 0.387(3) 1 d PDU A 2 C358 C 0.3949(3) 0.4352(2) 0.2463(2) 0.090(2) Uani 0.387(3) 1 d PDU A 2 C359 C 0.4297(3) 0.4358(2) 0.19507(19) 0.101(2) Uani 0.387(3) 1 d PDU A 2 C360 C 0.3981(3) 0.4872(3) 0.1628(2) 0.107(3) Uani 0.387(3) 1 d PDU A 2 Na Na 0.27684(9) 0.18822(9) -0.14338(7) 0.0632(4) Uani 1 1 d U . . O1 O 0.3305(2) 0.0935(2) -0.0864(2) 0.0944(10) Uani 1 1 d U . . O2 O 0.2158(4) 0.1225(3) -0.21546(19) 0.1267(13) Uani 1 1 d U . . O3 O 0.1721(2) 0.2266(2) -0.08186(19) 0.0897(9) Uani 1 1 d U . . O4 O 0.3704(2) 0.22311(19) -0.07554(18) 0.0847(9) Uani 1 1 d U . . O5 O 0.3580(4) 0.1617(3) -0.2204(2) 0.1378(15) Uani 1 1 d U . . O6 O 0.2129(2) 0.2955(2) -0.1716(2) 0.1151(13) Uani 1 1 d U . . N1 N 0.1806(3) 0.0886(3) -0.1092(2) 0.0949(10) Uani 1 1 d U . . N2 N 0.3657(3) 0.2905(3) -0.1734(3) 0.1010(10) Uani 1 1 d U . . C1 C 0.2176(5) 0.0413(5) -0.0750(5) 0.148(3) Uani 1 1 d U . . H1A H 0.2041 0.0512 -0.0383 0.178 Uiso 1 1 calc R . . H1B H 0.1990 -0.0031 -0.0833 0.178 Uiso 1 1 calc R . . C2 C 0.1484(5) 0.0587(5) -0.1551(4) 0.128(2) Uani 1 1 d U . . H2A H 0.1709 0.0151 -0.1600 0.153 Uiso 1 1 calc R . . H2B H 0.0979 0.0506 -0.1467 0.153 Uiso 1 1 calc R . . C3 C 0.1205(4) 0.1173(4) -0.0827(4) 0.136(3) Uani 1 1 d U . . H3A H 0.1005 0.0843 -0.0583 0.163 Uiso 1 1 calc R . . H3B H 0.0837 0.1275 -0.1092 0.163 Uiso 1 1 calc R . . C4 C 0.2881(4) 0.0383(4) -0.0771(4) 0.128(3) Uani 1 1 d U . . H4A H 0.3001 0.0057 -0.1046 0.153 Uiso 1 1 calc R . . H4B H 0.3040 0.0193 -0.0432 0.153 Uiso 1 1 calc R . . C5 C 0.1506(6) 0.0896(6) -0.2011(4) 0.167(3) Uani 1 1 d U . . H5A H 0.1121 0.1227 -0.2014 0.200 Uiso 1 1 calc R . . H5B H 0.1396 0.0571 -0.2289 0.200 Uiso 1 1 calc R . . C6 C 0.1363(5) 0.1770(5) -0.0532(3) 0.128(2) Uani 1 1 d U . . H6A H 0.0912 0.1954 -0.0397 0.153 Uiso 1 1 calc R . . H6B H 0.1657 0.1650 -0.0224 0.153 Uiso 1 1 calc R . . C7 C 0.3674(6) 0.1161(4) -0.0437(4) 0.159(4) Uani 1 1 d U . . H7A H 0.3328 0.1237 -0.0151 0.191 Uiso 1 1 calc R . . H7B H 0.3993 0.0803 -0.0319 0.191 Uiso 1 1 calc R . . C8 C 0.2568(8) 0.1029(6) -0.2545(5) 0.177(4) Uani 1 1 d U . . H8A H 0.2361 0.1208 -0.2873 0.212 Uiso 1 1 calc R . . H8B H 0.2524 0.0544 -0.2566 0.212 Uiso 1 1 calc R . . C9 C 0.1296(6) 0.2716(6) -0.1044(5) 0.173(4) Uani 1 1 d U . . H9A H 0.0880 0.2475 -0.1182 0.207 Uiso 1 1 calc R . . H9B H 0.1120 0.3002 -0.0758 0.207 Uiso 1 1 calc R . . C10 C 0.4069(3) 0.1709(3) -0.0483(3) 0.0909(15) Uani 1 1 d U . . H10A H 0.4510 0.1602 -0.0676 0.109 Uiso 1 1 calc R . . H10B H 0.4203 0.1864 -0.0128 0.109 Uiso 1 1 calc R . . C11 C 0.3271(8) 0.1170(6) -0.2554(5) 0.193(5) Uani 1 1 d U . . H11A H 0.3380 0.1329 -0.2913 0.231 Uiso 1 1 calc R . . H11B H 0.3525 0.0748 -0.2510 0.231 Uiso 1 1 calc R . . C12 C 0.1508(6) 0.3091(6) -0.1408(6) 0.190(5) Uani 1 1 d U . . H12A H 0.1580 0.3530 -0.1248 0.228 Uiso 1 1 calc R . . H12B H 0.1109 0.3136 -0.1658 0.228 Uiso 1 1 calc R . . C13 C 0.4185(4) 0.2748(4) -0.0852(3) 0.0984(16) Uani 1 1 d U . . H13A H 0.4311 0.2965 -0.0517 0.118 Uiso 1 1 calc R . . H13B H 0.4625 0.2570 -0.1010 0.118 Uiso 1 1 calc R . . C14 C 0.4027(4) 0.2206(6) -0.2401(4) 0.137(2) Uani 1 1 d U . . H14A H 0.4475 0.2031 -0.2549 0.164 Uiso 1 1 calc R . . H14B H 0.3766 0.2419 -0.2692 0.164 Uiso 1 1 calc R . . C15 C 0.2487(5) 0.3539(4) -0.1772(6) 0.163(4) Uani 1 1 d U . . H15A H 0.2536 0.3755 -0.1425 0.195 Uiso 1 1 calc R . . H15B H 0.2217 0.3837 -0.2006 0.195 Uiso 1 1 calc R . . C16 C 0.3884(5) 0.3200(4) -0.1189(4) 0.127(2) Uani 1 1 d U . . H16A H 0.4228 0.3560 -0.1251 0.153 Uiso 1 1 calc R . . H16B H 0.3461 0.3393 -0.1017 0.153 Uiso 1 1 calc R . . C17 C 0.4196(5) 0.2678(5) -0.2043(5) 0.140(2) Uani 1 1 d U . . H17A H 0.4401 0.3056 -0.2235 0.168 Uiso 1 1 calc R . . H17B H 0.4572 0.2501 -0.1811 0.168 Uiso 1 1 calc R . . C18 C 0.3244(5) 0.3404(4) -0.2012(4) 0.141(2) Uani 1 1 d U . . H18A H 0.3186 0.3264 -0.2383 0.169 Uiso 1 1 calc R . . H18B H 0.3516 0.3821 -0.2013 0.169 Uiso 1 1 calc R . . Cl1 Cl 0.1935(2) 0.50723(12) 0.41639(11) 0.1270(14) Uani 0.665(4) 1 d PDU B 1 Cl2 Cl 0.28057(14) 0.39046(15) 0.46589(14) 0.1099(10) Uani 0.665(4) 1 d PDU B 1 C1S C 0.1584(3) 0.42888(18) 0.4173(3) 0.076(2) Uani 0.665(4) 1 d PGDU B 1 C2S C 0.1990(2) 0.3770(2) 0.4378(2) 0.0711(15) Uani 0.665(4) 1 d PGDU B 1 C3S C 0.1724(3) 0.3125(2) 0.4368(3) 0.085(2) Uani 0.665(4) 1 d PGDU B 1 H3S H 0.1998 0.2774 0.4507 0.102 Uiso 0.665(4) 1 calc PR B 1 C4S C 0.1051(3) 0.3000(2) 0.4153(3) 0.099(2) Uani 0.665(4) 1 d PGDU B 1 H4S H 0.0871 0.2564 0.4146 0.118 Uiso 0.665(4) 1 calc PR B 1 C5S C 0.0646(2) 0.3519(3) 0.3947(3) 0.102(2) Uani 0.665(4) 1 d PGDU B 1 H5S H 0.0191 0.3434 0.3801 0.122 Uiso 0.665(4) 1 calc PR B 1 C6S C 0.0912(3) 0.4163(3) 0.3957(3) 0.097(2) Uani 0.665(4) 1 d PGDU B 1 H6S H 0.0638 0.4514 0.3818 0.117 Uiso 0.665(4) 1 calc PR B 1 Cl7 Cl 0.0389(3) 0.3702(4) 0.3703(3) 0.155(3) Uani 0.335(4) 1 d PDU B 2 Cl8 Cl 0.1197(4) 0.5043(3) 0.3858(3) 0.135(3) Uani 0.335(4) 1 d PDU B 2 C19S C 0.1160(5) 0.3729(4) 0.4067(5) 0.098(3) Uani 0.335(4) 1 d PGDU B 2 C20S C 0.1527(5) 0.4326(4) 0.4118(6) 0.090(4) Uani 0.335(4) 1 d PGDU B 2 C21S C 0.2166(6) 0.4351(5) 0.4401(6) 0.117(5) Uani 0.335(4) 1 d PGDU B 2 H21S H 0.2414 0.4755 0.4435 0.141 Uiso 0.335(4) 1 calc PR B 2 C22S C 0.2439(7) 0.3778(6) 0.4633(7) 0.132(7) Uani 0.335(4) 1 d PGDU B 2 H22S H 0.2871 0.3795 0.4825 0.159 Uiso 0.335(4) 1 calc PR B 2 C23S C 0.2072(8) 0.3180(6) 0.4583(8) 0.151(8) Uani 0.335(4) 1 d PGDU B 2 H23S H 0.2257 0.2793 0.4740 0.181 Uiso 0.335(4) 1 calc PR B 2 C24S C 0.1433(7) 0.3155(4) 0.4300(7) 0.115(5) Uani 0.335(4) 1 d PGDU B 2 H24S H 0.1185 0.2751 0.4265 0.138 Uiso 0.335(4) 1 calc PR B 2 Cl3 Cl 0.2525(5) 0.2937(4) -0.4068(6) 0.230(4) Uani 0.571(15) 1 d PDU C 1 Cl4 Cl 0.2024(5) 0.1577(3) -0.4530(2) 0.153(3) Uani 0.571(15) 1 d PDU C 1 C7S C 0.1883(6) 0.2485(4) -0.3748(5) 0.102(3) Uani 0.571(15) 1 d PGDU C 1 C8S C 0.1671(7) 0.1876(5) -0.3955(4) 0.096(3) Uani 0.571(15) 1 d PGDU C 1 C9S C 0.1158(8) 0.1498(6) -0.3693(5) 0.113(4) Uani 0.571(15) 1 d PGDU C 1 H9S H 0.1015 0.1086 -0.3834 0.136 Uiso 0.571(15) 1 calc PR C 1 C10S C 0.0856(8) 0.1729(6) -0.3223(5) 0.122(5) Uani 0.571(15) 1 d PGDU C 1 H10S H 0.0509 0.1473 -0.3046 0.146 Uiso 0.571(15) 1 calc PR C 1 C11S C 0.1068(9) 0.2338(7) -0.3016(5) 0.124(4) Uani 0.571(15) 1 d PGDU C 1 H11S H 0.0864 0.2494 -0.2698 0.149 Uiso 0.571(15) 1 calc PR C 1 C12S C 0.1581(8) 0.2716(6) -0.3278(5) 0.130(4) Uani 0.571(15) 1 d PGDU C 1 H12S H 0.1724 0.3128 -0.3138 0.156 Uiso 0.571(15) 1 calc PR C 1 Cl5 Cl 0.2666(4) 0.3021(3) -0.3697(6) 0.152(4) Uani 0.429(15) 1 d PDU C 2 Cl6 Cl 0.2396(9) 0.1735(6) -0.4357(6) 0.229(6) Uani 0.429(15) 1 d PDU C 2 C13S C 0.1968(7) 0.2508(6) -0.3540(6) 0.103(5) Uani 0.429(15) 1 d PGDU C 2 C14S C 0.1820(9) 0.1970(8) -0.3869(7) 0.118(4) Uani 0.429(15) 1 d PGDU C 2 C15S C 0.1198(10) 0.1602(10) -0.3793(8) 0.152(5) Uani 0.429(15) 1 d PGDU C 2 H15S H 0.1098 0.1238 -0.4015 0.182 Uiso 0.429(15) 1 calc PR C 2 C16S C 0.0725(8) 0.1772(10) -0.3389(9) 0.150(7) Uani 0.429(15) 1 d PGDU C 2 H16S H 0.0304 0.1523 -0.3338 0.180 Uiso 0.429(15) 1 calc PR C 2 C17S C 0.0873(9) 0.2310(11) -0.3061(8) 0.132(6) Uani 0.429(15) 1 d PGDU C 2 H17S H 0.0552 0.2425 -0.2788 0.159 Uiso 0.429(15) 1 calc PR C 2 C18S C 0.1495(9) 0.2678(9) -0.3136(7) 0.118(4) Uani 0.429(15) 1 d PGDU C 2 H18S H 0.1595 0.3042 -0.2915 0.141 Uiso 0.429(15) 1 calc PR C 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co 0.0365(2) 0.0411(2) 0.0333(2) 0.0019(2) -0.00146(19) -0.00215(19) N101 0.0396(14) 0.0399(15) 0.0287(14) 0.0007(12) -0.0021(11) -0.0029(12) N102 0.0332(12) 0.0405(14) 0.0278(13) 0.0012(14) -0.0060(11) -0.0005(11) N103 0.0363(14) 0.0402(16) 0.0268(13) -0.0015(12) 0.0026(11) 0.0025(12) N104 0.0383(14) 0.0418(16) 0.0341(16) 0.0036(12) 0.0018(12) -0.0045(12) C101 0.0415(18) 0.051(2) 0.037(2) 0.0037(17) 0.0087(15) -0.0075(16) C102 0.051(2) 0.068(3) 0.037(2) -0.0025(19) 0.0048(17) -0.0034(19) C103 0.055(2) 0.066(3) 0.0310(18) -0.0040(17) -0.0027(17) -0.007(2) C104 0.0451(19) 0.044(2) 0.0335(19) 0.0014(16) -0.0023(15) -0.0019(16) C105 0.0416(17) 0.046(2) 0.0309(18) 0.0074(15) -0.0043(15) -0.0023(16) C106 0.0391(17) 0.045(2) 0.0319(18) 0.0074(16) -0.0041(14) 0.0010(15) C107 0.0372(17) 0.060(2) 0.037(2) 0.0045(18) -0.0087(15) -0.0064(17) C108 0.0318(15) 0.059(2) 0.043(2) 0.0030(19) 0.0014(14) 0.0010(16) C109 0.0376(16) 0.040(2) 0.0273(16) 0.0054(15) -0.0057(13) 0.0003(14) C110 0.0366(16) 0.0378(19) 0.0362(19) 0.0022(15) 0.0038(14) 0.0028(14) C111 0.0399(17) 0.0367(18) 0.0296(17) -0.0004(14) -0.0009(14) 0.0017(14) C112 0.0444(19) 0.053(2) 0.037(2) -0.0070(17) 0.0056(16) -0.0026(17) C113 0.047(2) 0.062(2) 0.0326(18) -0.0093(17) -0.0043(16) -0.0058(18) C114 0.0346(16) 0.0414(18) 0.0379(18) -0.0020(14) -0.0042(15) 0.0014(15) C115 0.0421(18) 0.0385(19) 0.041(2) -0.0010(16) -0.0078(15) -0.0029(15) C116 0.0357(17) 0.042(2) 0.0382(19) -0.0016(16) -0.0015(15) -0.0015(15) C117 0.044(2) 0.059(3) 0.053(3) -0.002(2) -0.0086(18) -0.0097(19) C118 0.0360(16) 0.072(3) 0.050(2) -0.006(2) 0.0039(17) -0.0045(17) C119 0.0355(16) 0.043(2) 0.044(2) 0.0039(17) 0.0054(14) -0.0007(16) C120 0.0431(19) 0.061(3) 0.042(2) 0.0026(19) 0.0069(16) 0.0020(18) C121 0.046(2) 0.062(3) 0.0288(19) 0.0026(17) -0.0032(15) -0.0055(18) C122 0.052(2) 0.075(3) 0.037(2) 0.010(2) -0.0088(17) -0.011(2) C123 0.062(3) 0.112(5) 0.049(3) 0.015(3) -0.021(2) -0.022(3) C124 0.082(3) 0.107(5) 0.056(3) 0.000(3) -0.014(3) -0.039(3) C125 0.089(3) 0.079(3) 0.059(3) -0.012(3) -0.017(3) -0.009(3) C126 0.078(3) 0.070(3) 0.044(2) -0.009(2) -0.012(2) -0.005(2) C127 0.0352(17) 0.060(2) 0.0334(18) -0.0023(17) 0.0014(14) 0.0009(16) C128 0.056(2) 0.073(3) 0.039(2) 0.005(2) 0.0023(18) 0.017(2) C129 0.057(2) 0.110(4) 0.045(3) -0.003(3) 0.000(2) 0.030(3) C130 0.049(2) 0.101(4) 0.047(3) -0.003(3) 0.0118(19) 0.007(2) C131 0.060(2) 0.081(3) 0.045(2) 0.009(2) 0.0150(19) -0.012(2) C132 0.050(2) 0.062(2) 0.044(2) 0.008(2) 0.0054(16) -0.002(2) C133 0.0404(18) 0.052(2) 0.044(2) -0.0022(18) -0.0035(16) -0.0027(17) C134 0.051(2) 0.062(3) 0.055(2) -0.005(2) -0.0085(19) 0.0011(19) C135 0.059(2) 0.072(3) 0.055(3) -0.018(2) -0.010(2) -0.014(2) C136 0.055(2) 0.099(4) 0.049(3) -0.012(3) -0.016(2) -0.007(3) C137 0.054(2) 0.089(4) 0.060(3) 0.001(3) -0.018(2) 0.005(2) C138 0.050(2) 0.065(3) 0.049(2) -0.006(2) -0.0166(18) 0.0024(19) C139 0.043(2) 0.094(3) 0.042(2) -0.019(2) 0.0125(17) -0.014(2) C140 0.069(3) 0.124(5) 0.080(4) 0.012(4) 0.015(3) -0.031(3) C141 0.083(4) 0.170(8) 0.076(4) -0.002(5) 0.024(3) -0.058(5) C142 0.065(4) 0.211(10) 0.098(5) -0.073(6) 0.029(4) -0.040(5) C143 0.078(4) 0.175(8) 0.139(7) -0.024(7) 0.046(5) 0.012(5) C144 0.067(3) 0.127(5) 0.107(5) -0.009(4) 0.031(3) 0.019(4) C201 0.0981(19) 0.0320(17) 0.0581(17) 0.0169(13) -0.0016(13) -0.0040(15) C202 0.111(3) 0.059(4) 0.055(3) 0.014(2) 0.010(3) -0.005(2) C203 0.127(3) 0.063(3) 0.038(3) 0.024(2) -0.028(2) 0.006(3) C204 0.091(3) 0.054(3) 0.088(4) 0.016(3) -0.046(3) 0.027(2) C205 0.081(2) 0.044(4) 0.084(3) 0.013(3) -0.012(2) 0.018(3) C206 0.099(3) 0.039(4) 0.079(2) 0.011(3) -0.0166(19) -0.034(2) C207 0.123(3) 0.039(3) 0.063(2) -0.013(2) -0.021(2) -0.014(3) C208 0.126(4) 0.069(5) 0.071(4) -0.007(4) -0.040(3) -0.025(3) C209 0.077(3) 0.091(3) 0.100(3) 0.002(3) -0.050(2) -0.043(3) C210 0.086(3) 0.092(5) 0.098(3) 0.015(2) -0.018(3) -0.030(4) C211 0.095(3) 0.088(3) 0.061(3) 0.026(3) 0.040(2) -0.007(2) C212 0.072(4) 0.102(3) 0.105(4) 0.027(3) 0.024(3) -0.038(3) C213 0.049(4) 0.138(4) 0.127(4) 0.020(3) 0.021(3) -0.004(3) C214 0.067(4) 0.130(3) 0.103(4) 0.004(3) 0.050(3) 0.034(3) C215 0.100(4) 0.109(3) 0.072(5) 0.004(3) 0.040(4) 0.018(3) C216 0.128(3) 0.080(3) 0.035(4) 0.004(3) -0.025(3) 0.003(2) C217 0.131(3) 0.106(3) 0.031(3) -0.003(3) 0.021(3) 0.013(2) C218 0.149(4) 0.084(3) 0.055(4) -0.037(3) 0.009(3) 0.028(3) C219 0.149(4) 0.068(3) 0.062(4) -0.032(3) -0.024(4) -0.003(3) C220 0.111(3) 0.085(3) 0.064(4) -0.012(3) -0.055(3) -0.006(2) C221 0.069(4) 0.089(3) 0.104(4) 0.004(3) -0.049(3) 0.017(2) C222 0.080(3) 0.086(3) 0.104(4) 0.001(3) -0.058(3) -0.004(3) C223 0.080(5) 0.103(3) 0.134(4) 0.001(3) -0.039(4) -0.030(3) C224 0.037(5) 0.125(3) 0.145(3) 0.004(3) -0.014(3) -0.021(3) C225 0.050(5) 0.110(3) 0.136(4) 0.002(3) -0.015(3) 0.026(3) C226 0.078(3) 0.077(5) 0.100(3) -0.004(3) 0.012(2) 0.028(4) C227 0.076(5) 0.081(4) 0.112(4) 0.000(2) 0.028(3) 0.033(3) C228 0.100(5) 0.104(3) 0.101(4) -0.003(3) 0.036(4) 0.027(4) C229 0.118(4) 0.081(4) 0.075(4) -0.024(3) 0.038(3) 0.028(3) C230 0.123(3) 0.053(4) 0.077(3) -0.022(3) 0.012(3) 0.026(3) C231 0.155(3) 0.034(6) 0.085(3) 0.022(3) -0.012(3) -0.003(3) C232 0.143(3) 0.059(4) 0.084(4) 0.016(3) -0.003(3) -0.015(2) C233 0.141(4) 0.067(3) 0.052(4) 0.036(3) -0.021(3) -0.005(3) C234 0.121(4) 0.069(4) 0.091(4) 0.030(3) -0.040(3) 0.034(2) C235 0.137(3) 0.059(4) 0.100(3) 0.018(3) -0.027(3) 0.043(3) C236 0.144(4) 0.036(4) 0.105(3) 0.002(3) -0.015(3) -0.032(3) C237 0.166(3) 0.029(3) 0.090(3) -0.029(3) -0.022(3) -0.004(3) C238 0.154(5) 0.068(5) 0.093(4) -0.018(4) -0.033(3) -0.019(4) C239 0.101(4) 0.073(3) 0.128(4) 0.003(3) -0.035(3) -0.053(3) C240 0.113(4) 0.084(5) 0.123(3) 0.012(3) -0.011(3) -0.047(4) C241 0.120(4) 0.080(3) 0.083(4) 0.039(3) 0.034(3) -0.028(3) C242 0.083(4) 0.094(4) 0.130(4) 0.021(3) 0.022(3) -0.051(3) C243 0.061(5) 0.129(4) 0.140(4) 0.017(3) 0.016(4) -0.021(3) C244 0.074(4) 0.119(3) 0.090(4) 0.013(3) 0.060(3) 0.008(3) C245 0.113(4) 0.105(4) 0.066(5) 0.014(3) 0.044(3) -0.003(3) C246 0.137(3) 0.086(3) 0.036(4) 0.012(3) -0.016(3) -0.011(2) C247 0.140(3) 0.104(3) 0.025(3) 0.004(3) 0.027(3) -0.003(2) C248 0.151(4) 0.088(3) 0.038(4) -0.022(3) 0.016(3) 0.007(3) C249 0.141(3) 0.077(3) 0.046(3) -0.012(3) -0.041(3) -0.018(3) C250 0.122(3) 0.089(3) 0.049(4) 0.004(3) -0.051(3) -0.018(2) C251 0.077(4) 0.113(3) 0.110(4) 0.030(3) -0.043(4) 0.034(3) C252 0.079(3) 0.116(3) 0.091(4) 0.019(3) -0.060(3) -0.012(3) C253 0.068(5) 0.125(3) 0.117(4) 0.021(3) -0.037(3) -0.017(3) C254 0.024(5) 0.146(4) 0.140(3) 0.021(3) -0.009(3) 0.005(3) C255 0.055(5) 0.134(3) 0.136(4) 0.020(3) -0.016(3) 0.042(4) C256 0.128(4) 0.076(5) 0.118(3) -0.006(4) -0.004(3) 0.057(4) C257 0.095(5) 0.109(5) 0.134(4) 0.004(3) 0.007(3) 0.065(4) C258 0.096(4) 0.112(3) 0.109(4) -0.016(3) 0.035(3) 0.066(3) C259 0.145(4) 0.083(4) 0.087(4) -0.030(3) 0.024(3) 0.048(3) C260 0.162(3) 0.066(5) 0.090(4) -0.028(3) 0.005(3) 0.042(4) C301 0.0981(19) 0.0320(17) 0.0581(17) 0.0169(13) -0.0016(13) -0.0040(15) C302 0.086(3) 0.079(8) 0.078(4) 0.001(5) -0.004(4) 0.007(5) C303 0.080(4) 0.065(6) 0.093(4) 0.014(4) 0.012(3) 0.048(4) C304 0.119(4) 0.031(5) 0.076(3) -0.017(3) 0.024(3) 0.021(4) C305 0.113(4) 0.068(8) 0.059(2) 0.004(4) 0.000(3) -0.012(4) C306 0.094(4) 0.060(5) 0.071(5) 0.019(4) 0.026(3) -0.020(3) C307 0.071(5) 0.104(6) 0.100(4) 0.001(5) 0.030(4) -0.018(5) C308 0.062(4) 0.115(5) 0.097(6) 0.009(3) 0.054(3) -0.006(4) C309 0.105(5) 0.096(4) 0.060(7) 0.008(4) 0.050(5) 0.005(3) C310 0.109(3) 0.070(4) 0.034(4) 0.022(3) 0.032(3) -0.005(3) C311 0.081(4) 0.079(5) 0.075(6) 0.009(4) -0.032(4) 0.014(3) C312 0.116(4) 0.087(4) 0.060(8) 0.002(6) -0.007(4) 0.003(4) C313 0.117(5) 0.094(4) 0.036(6) -0.012(4) -0.036(4) 0.001(3) C314 0.091(5) 0.100(4) 0.081(7) -0.009(3) -0.054(5) -0.009(4) C315 0.062(5) 0.099(4) 0.090(4) 0.010(5) -0.048(4) 0.011(3) C316 0.043(5) 0.103(5) 0.114(5) 0.005(3) 0.015(4) 0.047(4) C317 0.039(6) 0.128(5) 0.121(4) 0.012(4) -0.022(4) 0.023(5) C318 0.050(9) 0.137(4) 0.131(5) 0.006(4) 0.001(5) -0.015(4) C319 0.046(6) 0.134(5) 0.121(4) 0.009(4) 0.033(5) -0.010(4) C320 0.055(5) 0.120(5) 0.103(4) -0.002(4) 0.051(4) 0.022(5) C321 0.122(5) 0.072(6) 0.057(4) -0.026(4) 0.029(4) 0.011(4) C322 0.107(5) 0.091(6) 0.075(6) -0.009(4) 0.045(4) 0.018(4) C323 0.122(4) 0.103(4) 0.057(6) -0.002(4) 0.047(4) 0.014(4) C324 0.137(5) 0.113(6) 0.038(6) -0.010(4) 0.014(4) 0.005(3) C325 0.141(4) 0.079(5) 0.043(5) -0.042(4) -0.006(3) -0.010(4) C326 0.109(4) 0.051(5) 0.070(4) -0.018(3) -0.023(3) -0.034(4) C327 0.118(5) 0.077(7) 0.070(5) -0.011(6) -0.030(4) -0.022(5) C328 0.085(5) 0.099(5) 0.090(5) -0.011(4) -0.057(4) -0.028(4) C329 0.049(5) 0.108(5) 0.135(6) 0.000(4) -0.022(4) -0.037(4) C330 0.081(5) 0.084(6) 0.110(4) 0.000(4) -0.001(4) -0.045(5) C331 0.140(4) 0.036(9) 0.089(4) 0.019(6) -0.010(4) -0.006(4) C332 0.128(4) 0.072(7) 0.104(4) 0.013(5) -0.018(4) 0.018(6) C333 0.108(5) 0.048(5) 0.117(5) 0.008(5) -0.009(3) 0.059(4) C334 0.137(5) 0.025(6) 0.103(4) -0.005(4) 0.003(4) 0.022(5) C335 0.146(4) 0.051(7) 0.090(4) 0.017(5) -0.008(3) -0.016(4) C336 0.134(5) 0.060(5) 0.095(6) 0.035(4) 0.020(3) -0.026(4) C337 0.108(6) 0.104(6) 0.116(4) 0.016(5) 0.025(5) -0.031(6) C338 0.080(5) 0.124(6) 0.100(6) 0.021(3) 0.053(4) -0.018(4) C339 0.127(6) 0.104(4) 0.068(7) 0.023(5) 0.042(6) 0.000(4) C340 0.130(4) 0.081(5) 0.056(5) 0.034(4) 0.031(4) -0.009(4) C341 0.106(5) 0.091(5) 0.085(6) 0.020(5) -0.033(5) 0.018(4) C342 0.136(4) 0.103(5) 0.053(7) 0.023(5) -0.007(4) 0.000(4) C343 0.125(5) 0.113(5) 0.038(7) -0.005(5) -0.025(4) -0.001(3) C344 0.096(5) 0.105(4) 0.085(8) 0.002(3) -0.043(6) 0.002(4) C345 0.076(6) 0.107(4) 0.098(5) 0.011(5) -0.043(5) 0.020(4) C346 0.063(5) 0.099(5) 0.121(5) 0.004(3) -0.011(5) 0.056(4) C347 0.056(8) 0.119(5) 0.126(5) 0.007(4) -0.021(4) 0.025(6) C348 0.052(10) 0.130(4) 0.139(5) 0.008(4) -0.007(5) -0.001(4) C349 0.039(6) 0.132(4) 0.127(4) 0.007(4) 0.036(5) 0.006(4) C350 0.084(7) 0.118(4) 0.116(5) 0.002(4) 0.018(5) 0.033(6) C351 0.131(5) 0.049(5) 0.075(4) -0.026(4) 0.025(4) 0.030(4) C352 0.110(5) 0.099(6) 0.088(6) 0.006(5) 0.022(5) 0.023(4) C353 0.113(4) 0.089(3) 0.051(6) -0.003(4) 0.040(4) 0.024(4) C354 0.136(5) 0.091(5) 0.043(6) -0.014(4) -0.008(4) 0.009(3) C355 0.142(4) 0.066(4) 0.058(5) -0.037(4) -0.014(3) -0.007(4) C356 0.127(5) 0.048(5) 0.101(5) -0.009(4) -0.021(3) -0.044(4) C357 0.121(4) 0.071(6) 0.077(5) -0.026(5) -0.040(4) -0.028(4) C358 0.084(5) 0.090(4) 0.095(4) -0.024(4) -0.059(4) -0.036(3) C359 0.049(5) 0.116(5) 0.138(6) -0.008(4) -0.025(4) -0.048(4) C360 0.103(6) 0.091(6) 0.127(4) 0.004(4) 0.001(4) -0.057(5) Na 0.0579(8) 0.0584(9) 0.0731(10) -0.0033(7) -0.0033(7) 0.0062(7) O1 0.0900(19) 0.0712(16) 0.122(3) 0.0145(17) -0.0298(19) -0.0031(14) O2 0.170(3) 0.124(3) 0.086(2) -0.0323(19) -0.0233(19) -0.025(2) O3 0.0713(16) 0.095(2) 0.103(2) -0.0271(17) 0.0011(15) 0.0060(15) O4 0.0760(17) 0.0802(18) 0.098(2) -0.0075(16) -0.0136(16) -0.0100(14) O5 0.170(3) 0.132(3) 0.112(2) -0.027(2) 0.061(2) 0.008(2) O6 0.097(2) 0.0911(18) 0.157(4) 0.033(2) -0.007(2) 0.0277(17) N1 0.0822(19) 0.0777(19) 0.125(3) -0.0039(18) -0.0013(17) -0.0163(15) N2 0.086(2) 0.088(2) 0.129(3) 0.0298(18) -0.007(2) -0.0093(15) C1 0.121(3) 0.120(5) 0.204(8) 0.065(5) -0.044(5) -0.051(3) C2 0.104(4) 0.125(6) 0.154(4) -0.021(3) -0.020(3) -0.039(3) C3 0.111(4) 0.126(4) 0.172(7) -0.007(4) 0.058(4) -0.033(3) C4 0.125(3) 0.073(4) 0.185(7) 0.042(4) -0.028(4) -0.009(2) C5 0.201(6) 0.148(7) 0.152(4) -0.014(4) -0.066(4) -0.083(6) C6 0.139(6) 0.144(4) 0.100(5) -0.011(2) 0.050(4) 0.000(3) C7 0.210(8) 0.114(4) 0.154(7) 0.046(4) -0.105(6) -0.034(5) C8 0.230(6) 0.162(8) 0.139(6) -0.091(6) -0.018(4) 0.038(6) C9 0.137(6) 0.161(7) 0.220(9) 0.038(5) 0.063(5) 0.090(5) C10 0.080(3) 0.098(3) 0.095(4) -0.020(3) -0.027(3) 0.014(2) C11 0.251(6) 0.149(7) 0.178(8) -0.093(7) 0.082(6) 0.001(6) C12 0.137(5) 0.179(8) 0.255(10) 0.079(7) 0.048(6) 0.100(5) C13 0.095(4) 0.096(3) 0.104(4) -0.020(3) 0.000(3) -0.027(3) C14 0.090(4) 0.210(6) 0.110(5) 0.017(3) 0.033(3) -0.004(4) C15 0.133(4) 0.087(3) 0.268(10) 0.053(6) -0.023(5) 0.027(2) C16 0.127(5) 0.085(4) 0.170(4) 0.002(3) -0.030(4) -0.038(3) C17 0.113(5) 0.139(5) 0.168(6) 0.033(4) 0.040(4) -0.016(3) C18 0.142(4) 0.103(4) 0.177(6) 0.075(5) -0.009(4) -0.008(3) Cl1 0.235(4) 0.0699(14) 0.0764(16) -0.0129(12) 0.001(2) -0.0115(17) Cl2 0.0895(16) 0.121(2) 0.119(2) 0.0072(17) -0.0027(15) -0.0184(14) C1S 0.104(4) 0.078(3) 0.048(5) -0.014(4) 0.021(4) 0.007(3) C2S 0.088(3) 0.073(2) 0.052(4) -0.006(3) 0.015(3) -0.010(2) C3S 0.087(4) 0.078(3) 0.089(7) 0.004(4) 0.033(4) -0.016(3) C4S 0.101(5) 0.113(5) 0.082(6) -0.014(5) 0.031(4) -0.038(4) C5S 0.092(6) 0.158(6) 0.056(6) -0.031(5) 0.010(4) -0.014(4) C6S 0.090(4) 0.126(4) 0.076(5) -0.020(5) 0.022(3) 0.028(3) Cl7 0.098(4) 0.241(8) 0.126(6) -0.039(5) 0.025(4) -0.012(4) Cl8 0.162(6) 0.131(4) 0.113(5) 0.009(4) 0.038(4) 0.048(4) C19S 0.093(8) 0.123(5) 0.076(9) -0.029(8) 0.043(5) 0.002(6) C20S 0.110(8) 0.105(5) 0.057(9) -0.013(8) 0.026(7) 0.013(5) C21S 0.137(10) 0.108(7) 0.108(12) -0.054(8) -0.011(8) 0.018(6) C22S 0.115(13) 0.168(11) 0.113(14) 0.020(12) -0.012(11) -0.003(9) C23S 0.188(14) 0.123(9) 0.141(16) -0.010(11) -0.015(11) 0.022(10) C24S 0.121(11) 0.103(6) 0.122(14) -0.019(9) 0.050(8) -0.011(8) Cl3 0.217(7) 0.208(6) 0.265(10) 0.051(6) 0.045(6) -0.090(6) Cl4 0.249(7) 0.109(3) 0.099(3) 0.035(2) 0.064(4) 0.055(4) C7S 0.112(7) 0.069(5) 0.124(8) 0.030(4) -0.004(6) 0.019(4) C8S 0.106(7) 0.088(6) 0.092(6) 0.013(4) 0.015(5) 0.016(4) C9S 0.107(7) 0.101(6) 0.132(8) -0.007(6) 0.031(6) -0.002(5) C10S 0.126(9) 0.125(8) 0.114(9) 0.014(7) 0.033(7) 0.015(7) C11S 0.123(9) 0.136(7) 0.112(7) -0.012(5) 0.002(6) 0.046(6) C12S 0.153(9) 0.099(7) 0.138(8) -0.015(6) -0.013(6) 0.021(6) Cl5 0.124(4) 0.112(4) 0.221(9) 0.026(4) 0.050(5) 0.010(3) Cl6 0.246(11) 0.236(10) 0.206(9) -0.031(7) 0.054(8) 0.094(7) C13S 0.088(8) 0.104(9) 0.117(11) 0.026(6) -0.007(6) 0.019(5) C14S 0.149(9) 0.084(8) 0.120(9) 0.027(6) -0.005(7) 0.038(5) C15S 0.166(9) 0.125(10) 0.165(11) -0.012(8) -0.036(7) -0.002(7) C16S 0.144(11) 0.126(12) 0.179(15) 0.032(9) -0.014(9) -0.019(9) C17S 0.111(10) 0.147(10) 0.138(10) 0.021(8) 0.014(8) -0.001(8) C18S 0.105(8) 0.113(9) 0.134(10) 0.009(7) 0.009(6) 0.011(6) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Co N101 1.978(3) . ? Co N103 1.979(3) . ? Co N102 1.986(2) . ? Co N104 1.990(3) . ? Co C201 2.317(4) . ? N101 C104 1.377(4) . ? N101 C101 1.388(4) . ? N102 C109 1.383(4) . ? N102 C106 1.392(4) . ? N103 C111 1.378(4) . ? N103 C114 1.393(4) . ? N104 C116 1.364(5) . ? N104 C119 1.383(4) . ? C101 C120 1.365(5) . ? C101 C102 1.439(6) . ? C102 C103 1.337(6) . ? C103 C104 1.437(5) . ? C104 C105 1.388(5) . ? C105 C106 1.377(5) . ? C105 C121 1.504(5) . ? C106 C107 1.435(5) . ? C107 C108 1.330(5) . ? C108 C109 1.452(5) . ? C109 C110 1.382(5) . ? C110 C111 1.384(5) . ? C110 C127 1.492(5) . ? C111 C112 1.435(5) . ? C112 C113 1.332(6) . ? C113 C114 1.432(5) . ? C114 C115 1.393(5) . ? C115 C116 1.380(5) . ? C115 C133 1.495(5) . ? C116 C117 1.436(5) . ? C117 C118 1.339(6) . ? C118 C119 1.446(5) . ? C119 C120 1.367(5) . ? C120 C139 1.518(5) . ? C121 C126 1.377(7) . ? C121 C122 1.398(6) . ? C122 C123 1.393(7) . ? C123 C124 1.375(9) . ? C124 C125 1.354(8) . ? C125 C126 1.390(7) . ? C127 C128 1.376(6) . ? C127 C132 1.403(6) . ? C128 C129 1.378(6) . ? C129 C130 1.363(7) . ? C130 C131 1.345(7) . ? C131 C132 1.400(6) . ? C133 C134 1.379(6) . ? C133 C138 1.392(6) . ? C134 C135 1.380(6) . ? C135 C136 1.346(7) . ? C136 C137 1.359(8) . ? C137 C138 1.391(6) . ? C139 C140 1.365(8) . ? C139 C144 1.378(8) . ? C140 C141 1.372(9) . ? C141 C142 1.376(12) . ? C142 C143 1.365(13) . ? C143 C144 1.386(9) . ? C201 C206 1.437(4) . ? C201 C205 1.460(4) . ? C201 C202 1.464(4) . ? C202 C211 1.381(3) . ? C202 C203 1.4429(19) . ? C203 C216 1.380(3) . ? C203 C204 1.4436(19) . ? C204 C221 1.380(3) . ? C204 C205 1.4440(19) . ? C205 C226 1.380(3) . ? C206 C210 1.442(2) . ? C206 C207 1.443(2) . ? C207 C230 1.381(3) . ? C207 C208 1.4436(19) . ? C208 C249 1.379(3) . ? C208 C209 1.4440(19) . ? C209 C253 1.380(3) . ? C209 C210 1.4442(19) . ? C210 C212 1.380(3) . ? C211 C215 1.4444(19) . ? C211 C212 1.4444(19) . ? C212 C213 1.4434(19) . ? C213 C254 1.380(3) . ? C213 C214 1.4431(19) . ? C214 C258 1.380(3) . ? C214 C215 1.4433(19) . ? C215 C217 1.380(3) . ? C216 C220 1.4427(19) . ? C216 C217 1.4433(19) . ? C217 C218 1.4429(19) . ? C218 C259 1.381(3) . ? C218 C219 1.4433(19) . ? C219 C238 1.380(3) . ? C219 C220 1.4431(19) . ? C220 C222 1.380(3) . ? C221 C222 1.4429(19) . ? C221 C225 1.4437(19) . ? C222 C223 1.4431(19) . ? C223 C239 1.380(3) . ? C223 C224 1.4433(19) . ? C224 C243 1.380(3) . ? C224 C225 1.4434(19) . ? C225 C227 1.380(3) . ? C226 C230 1.4434(19) . ? C226 C227 1.4435(19) . ? C227 C228 1.4422(19) . ? C228 C244 1.381(3) . ? C228 C229 1.4429(19) . ? C229 C248 1.380(3) . ? C229 C230 1.4428(19) . ? C231 C236 1.381(3) . ? C231 C235 1.442(2) . ? C231 C232 1.4436(19) . ? C232 C241 1.380(3) . ? C232 C233 1.4436(19) . ? C233 C246 1.380(3) . ? C233 C234 1.4439(19) . ? C234 C251 1.380(3) . ? C234 C235 1.4429(19) . ? C235 C256 1.380(3) . ? C236 C240 1.4427(19) . ? C236 C237 1.4434(19) . ? C237 C260 1.380(3) . ? C237 C238 1.4437(19) . ? C238 C239 1.4433(19) . ? C239 C240 1.4432(19) . ? C240 C242 1.380(3) . ? C241 C245 1.4439(19) . ? C241 C242 1.4444(19) . ? C242 C243 1.4434(19) . ? C243 C244 1.4431(19) . ? C244 C245 1.4425(19) . ? C245 C247 1.380(3) . ? C246 C250 1.4427(19) . ? C246 C247 1.4432(19) . ? C247 C248 1.4436(19) . ? C248 C249 1.4438(19) . ? C249 C250 1.4433(19) . ? C250 C252 1.381(3) . ? C251 C252 1.4427(19) . ? C251 C255 1.4440(19) . ? C252 C253 1.4432(19) . ? C253 C254 1.4431(19) . ? C254 C255 1.4436(19) . ? C255 C257 1.380(3) . ? C256 C260 1.4438(19) . ? C256 C257 1.4442(19) . ? C257 C258 1.4430(19) . ? C258 C259 1.4430(19) . ? C259 C260 1.4425(19) . ? C302 C311 1.381(3) . ? C302 C303 1.443(2) . ? C303 C316 1.380(3) . ? C303 C304 1.444(2) . ? C304 C321 1.380(3) . ? C304 C305 1.444(2) . ? C305 C326 1.380(3) . ? C306 C307 1.443(3) . ? C306 C310 1.443(3) . ? C307 C330 1.381(3) . ? C307 C308 1.444(2) . ? C308 C349 1.380(3) . ? C308 C309 1.445(2) . ? C309 C353 1.380(3) . ? C309 C310 1.444(2) . ? C310 C312 1.379(3) . ? C311 C312 1.444(2) . ? C311 C315 1.445(2) . ? C312 C313 1.443(2) . ? C313 C354 1.380(3) . ? C313 C314 1.443(2) . ? C314 C358 1.380(3) . ? C314 C315 1.443(2) . ? C315 C317 1.380(3) . ? C316 C320 1.443(2) . ? C316 C317 1.443(2) . ? C317 C318 1.443(2) . ? C318 C359 1.381(3) . ? C318 C319 1.443(2) . ? C319 C338 1.379(3) . ? C319 C320 1.443(2) . ? C320 C322 1.380(3) . ? C321 C322 1.442(2) . ? C321 C325 1.444(2) . ? C322 C323 1.443(2) . ? C323 C339 1.380(3) . ? C323 C324 1.443(2) . ? C324 C343 1.380(3) . ? C324 C325 1.444(2) . ? C325 C327 1.379(3) . ? C326 C330 1.444(2) . ? C326 C327 1.444(2) . ? C327 C328 1.442(2) . ? C328 C344 1.381(3) . ? C328 C329 1.443(2) . ? C329 C348 1.380(3) . ? C329 C330 1.443(2) . ? C331 C336 1.381(3) . ? C331 C335 1.442(3) . ? C331 C332 1.443(2) . ? C332 C341 1.379(3) . ? C332 C333 1.444(2) . ? C333 C346 1.381(3) . ? C333 C334 1.445(2) . ? C334 C351 1.380(3) . ? C334 C335 1.443(2) . ? C335 C356 1.380(3) . ? C336 C340 1.443(2) . ? C336 C337 1.443(2) . ? C337 C360 1.380(3) . ? C337 C338 1.444(2) . ? C338 C339 1.443(2) . ? C339 C340 1.443(2) . ? C340 C342 1.380(3) . ? C341 C345 1.444(2) . ? C341 C342 1.444(2) . ? C342 C343 1.443(2) . ? C343 C344 1.443(2) . ? C344 C345 1.442(2) . ? C345 C347 1.381(3) . ? C346 C350 1.442(2) . ? C346 C347 1.443(2) . ? C347 C348 1.443(2) . ? C348 C349 1.444(2) . ? C349 C350 1.443(2) . ? C350 C352 1.381(3) . ? C351 C352 1.442(2) . ? C351 C355 1.444(2) . ? C352 C353 1.443(2) . ? C353 C354 1.443(2) . ? C354 C355 1.444(2) . ? C355 C357 1.379(3) . ? C356 C360 1.444(2) . ? C356 C357 1.445(2) . ? C357 C358 1.443(2) . ? C358 C359 1.443(2) . ? C359 C360 1.442(2) . ? Na O5 2.518(5) . ? Na O2 2.518(5) . ? Na O4 2.542(4) . ? Na O6 2.568(4) . ? Na O1 2.589(4) . ? Na O3 2.611(4) . ? Na N2 2.749(5) . ? Na N1 2.827(5) . ? O1 C7 1.355(9) . ? O1 C4 1.384(8) . ? O2 C8 1.307(12) . ? O2 C5 1.432(12) . ? O3 C9 1.329(10) . ? O3 C6 1.402(9) . ? O4 C13 1.395(7) . ? O4 C10 1.427(7) . ? O5 C11 1.386(13) . ? O5 C14 1.533(11) . ? O6 C15 1.359(9) . ? O6 C12 1.421(11) . ? N1 C3 1.426(9) . ? N1 C2 1.434(10) . ? N1 C1 1.457(9) . ? N2 C17 1.352(11) . ? N2 C18 1.449(9) . ? N2 C16 1.552(11) . ? C1 C4 1.318(11) . ? C2 C5 1.314(12) . ? C3 C6 1.444(12) . ? C7 C10 1.331(10) . ? C8 C11 1.342(15) . ? C9 C12 1.253(13) . ? C13 C16 1.365(10) . ? C14 C17 1.346(13) . ? C15 C18 1.562(13) . ? Cl1 C1S 1.708(4) . ? Cl2 C2S 1.700(4) . ? C1S C2S 1.3900 . ? C1S C6S 1.3900 . ? C2S C3S 1.3900 . ? C3S C4S 1.3900 . ? C4S C5S 1.3900 . ? C5S C6S 1.3900 . ? Cl7 C19S 1.707(4) . ? Cl8 C20S 1.699(4) . ? C19S C20S 1.3900 . ? C19S C24S 1.3900 . ? C20S C21S 1.3900 . ? C21S C22S 1.3900 . ? C22S C23S 1.3900 . ? C23S C24S 1.3900 . ? Cl3 C7S 1.707(4) . ? Cl4 C8S 1.700(4) . ? C7S C8S 1.3900 . ? C7S C12S 1.3900 . ? C8S C9S 1.3900 . ? C9S C10S 1.3900 . ? C10S C11S 1.3900 . ? C11S C12S 1.3900 . ? Cl5 C13S 1.709(4) . ? Cl6 C14S 1.699(4) . ? C13S C14S 1.3900 . ? C13S C18S 1.3900 . ? C14S C15S 1.3900 . ? C15S C16S 1.3900 . ? C16S C17S 1.3900 . ? C17S C18S 1.3900 . ? 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 N101 Co N103 173.57(12) . . ? N101 Co N102 89.13(11) . . ? N103 Co N102 89.87(11) . . ? N101 Co N104 90.47(11) . . ? N103 Co N104 89.64(12) . . ? N102 Co N104 171.95(12) . . ? N101 Co C201 93.85(8) . . ? N103 Co C201 92.57(8) . . ? N102 Co C201 95.91(8) . . ? N104 Co C201 92.14(8) . . ? C104 N101 C101 105.7(3) . . ? C104 N101 Co 127.7(2) . . ? C101 N101 Co 126.5(2) . . ? C109 N102 C106 105.2(3) . . ? C109 N102 Co 126.5(2) . . ? C106 N102 Co 127.1(2) . . ? C111 N103 C114 104.8(3) . . ? C111 N103 Co 128.0(2) . . ? C114 N103 Co 126.8(2) . . ? C116 N104 C119 105.6(3) . . ? C116 N104 Co 127.8(2) . . ? C119 N104 Co 126.6(2) . . ? C120 C101 N101 126.0(3) . . ? C120 C101 C102 124.6(3) . . ? N101 C101 C102 109.3(3) . . ? C103 C102 C101 107.6(3) . . ? C102 C103 C104 107.5(3) . . ? N101 C104 C105 125.8(3) . . ? N101 C104 C103 109.9(3) . . ? C105 C104 C103 124.3(3) . . ? C106 C105 C104 123.2(3) . . ? C106 C105 C121 118.7(3) . . ? C104 C105 C121 118.1(3) . . ? C105 C106 N102 125.4(3) . . ? C105 C106 C107 125.0(3) . . ? N102 C106 C107 109.7(3) . . ? C108 C107 C106 108.2(3) . . ? C107 C108 C109 107.0(3) . . ? C110 C109 N102 126.5(3) . . ? C110 C109 C108 123.5(3) . . ? N102 C109 C108 109.9(3) . . ? C109 C110 C111 123.4(3) . . ? C109 C110 C127 119.2(3) . . ? C111 C110 C127 117.3(3) . . ? N103 C111 C110 125.2(3) . . ? N103 C111 C112 110.5(3) . . ? C110 C111 C112 124.2(3) . . ? C113 C112 C111 107.1(3) . . ? C112 C113 C114 107.9(3) . . ? N103 C114 C115 125.7(3) . . ? N103 C114 C113 109.6(3) . . ? C115 C114 C113 124.7(3) . . ? C116 C115 C114 123.1(3) . . ? C116 C115 C133 119.9(3) . . ? C114 C115 C133 117.0(3) . . ? N104 C116 C115 126.0(3) . . ? N104 C116 C117 110.6(3) . . ? C115 C116 C117 123.3(3) . . ? C118 C117 C116 107.0(3) . . ? C117 C118 C119 107.3(3) . . ? C120 C119 N104 125.7(3) . . ? C120 C119 C118 124.9(3) . . ? N104 C119 C118 109.4(3) . . ? C101 C120 C119 124.7(3) . . ? C101 C120 C139 118.7(4) . . ? C119 C120 C139 116.6(3) . . ? C126 C121 C122 119.1(4) . . ? C126 C121 C105 119.8(4) . . ? C122 C121 C105 121.0(4) . . ? C123 C122 C121 119.3(5) . . ? C124 C123 C122 121.0(5) . . ? C125 C124 C123 119.2(5) . . ? C124 C125 C126 121.3(6) . . ? C121 C126 C125 120.1(5) . . ? C128 C127 C132 119.1(3) . . ? C128 C127 C110 121.3(3) . . ? C132 C127 C110 119.6(3) . . ? C127 C128 C129 120.3(4) . . ? C130 C129 C128 120.7(5) . . ? C131 C130 C129 120.3(4) . . ? C130 C131 C132 120.9(4) . . ? C131 C132 C127 118.7(4) . . ? C134 C133 C138 118.0(4) . . ? C134 C133 C115 122.2(4) . . ? C138 C133 C115 119.8(4) . . ? C133 C134 C135 120.9(4) . . ? C136 C135 C134 120.9(5) . . ? C135 C136 C137 119.5(4) . . ? C136 C137 C138 121.2(5) . . ? C137 C138 C133 119.4(4) . . ? C140 C139 C144 116.8(5) . . ? C140 C139 C120 122.8(5) . . ? C144 C139 C120 120.3(5) . . ? C139 C140 C141 122.5(7) . . ? C140 C141 C142 118.5(7) . . ? C143 C142 C141 121.7(6) . . ? C142 C143 C144 117.3(9) . . ? C139 C144 C143 122.9(8) . . ? C206 C201 C205 115.1(3) . . ? C206 C201 C202 114.9(3) . . ? C205 C201 C202 105.7(3) . . ? C206 C201 Co 108.9(3) . . ? C205 C201 Co 100.9(2) . . ? C202 C201 Co 110.3(2) . . ? C211 C202 C203 119.96(10) . . ? C211 C202 C201 122.69(18) . . ? C203 C202 C201 108.5(3) . . ? C216 C203 C202 120.07(10) . . ? C216 C203 C204 120.01(10) . . ? C202 C203 C204 108.2(4) . . ? C221 C204 C203 119.97(10) . . ? C221 C204 C205 120.02(10) . . ? C203 C204 C205 107.6(4) . . ? C226 C205 C204 119.96(10) . . ? C226 C205 C201 122.49(18) . . ? C204 C205 C201 109.0(3) . . ? C201 C206 C210 121.75(19) . . ? C201 C206 C207 121.72(19) . . ? C210 C206 C207 106.2(4) . . ? C230 C207 C206 119.96(15) . . ? C230 C207 C208 119.91(10) . . ? C206 C207 C208 109.8(4) . . ? C249 C208 C207 120.06(10) . . ? C249 C208 C209 120.00(10) . . ? C207 C208 C209 106.9(4) . . ? C253 C209 C208 119.96(10) . . ? C253 C209 C210 119.98(10) . . ? C208 C209 C210 107.9(4) . . ? C212 C210 C206 120.12(15) . . ? C212 C210 C209 119.96(10) . . ? C206 C210 C209 109.1(4) . . ? C202 C211 C215 119.94(10) . . ? C202 C211 C212 119.83(14) . . ? C215 C211 C212 110.2(4) . . ? C210 C212 C213 120.03(10) . . ? C210 C212 C211 119.96(11) . . ? C213 C212 C211 106.0(4) . . ? C254 C213 C214 119.98(10) . . ? C254 C213 C212 119.97(10) . . ? C214 C213 C212 108.9(4) . . ? C258 C214 C213 120.00(10) . . ? C258 C214 C215 120.03(10) . . ? C213 C214 C215 108.5(4) . . ? C217 C215 C214 119.93(10) . . ? C217 C215 C211 120.01(11) . . ? C214 C215 C211 106.3(4) . . ? C203 C216 C220 119.99(10) . . ? C203 C216 C217 119.99(10) . . ? C220 C216 C217 107.6(4) . . ? C215 C217 C218 120.03(10) . . ? C215 C217 C216 119.97(10) . . ? C218 C217 C216 108.2(4) . . ? C259 C218 C217 120.03(10) . . ? C259 C218 C219 119.94(10) . . ? C217 C218 C219 108.0(4) . . ? C238 C219 C220 120.01(10) . . ? C238 C219 C218 120.04(10) . . ? C220 C219 C218 107.7(4) . . ? C222 C220 C216 120.00(10) . . ? C222 C220 C219 119.99(10) . . ? C216 C220 C219 108.5(4) . . ? C204 C221 C222 120.01(10) . . ? C204 C221 C225 120.00(10) . . ? C222 C221 C225 108.6(4) . . ? C220 C222 C221 120.00(10) . . ? C220 C222 C223 119.99(10) . . ? C221 C222 C223 107.5(4) . . ? C239 C223 C222 120.01(10) . . ? C239 C223 C224 119.97(10) . . ? C222 C223 C224 108.3(4) . . ? C243 C224 C223 120.01(10) . . ? C243 C224 C225 120.00(10) . . ? C223 C224 C225 108.1(4) . . ? C227 C225 C224 119.97(10) . . ? C227 C225 C221 119.97(10) . . ? C224 C225 C221 107.6(4) . . ? C205 C226 C230 120.02(14) . . ? C205 C226 C227 119.99(10) . . ? C230 C226 C227 109.6(4) . . ? C225 C227 C228 120.05(10) . . ? C225 C227 C226 120.03(11) . . ? C228 C227 C226 106.8(4) . . ? C244 C228 C227 120.00(10) . . ? C244 C228 C229 119.96(10) . . ? C227 C228 C229 108.4(4) . . ? C248 C229 C230 120.08(10) . . ? C248 C229 C228 120.01(10) . . ? C230 C229 C228 108.7(4) . . ? C207 C230 C229 119.97(10) . . ? C207 C230 C226 119.94(11) . . ? C229 C230 C226 106.6(4) . . ? C236 C231 C235 120.03(14) . . ? C236 C231 C232 119.94(10) . . ? C235 C231 C232 108.6(4) . . ? C241 C232 C231 120.03(10) . . ? C241 C232 C233 120.02(10) . . ? C231 C232 C233 107.5(4) . . ? C246 C233 C232 119.97(10) . . ? C246 C233 C234 119.95(10) . . ? C232 C233 C234 108.3(4) . . ? C251 C234 C235 120.02(10) . . ? C251 C234 C233 120.00(10) . . ? C235 C234 C233 108.0(4) . . ? C256 C235 C231 120.02(14) . . ? C256 C235 C234 120.05(10) . . ? C231 C235 C234 107.7(4) . . ? C231 C236 C240 120.01(10) . . ? C231 C236 C237 119.97(11) . . ? C240 C236 C237 106.7(4) . . ? C260 C237 C236 119.96(12) . . ? C260 C237 C238 119.95(10) . . ? C236 C237 C238 108.5(4) . . ? C219 C238 C239 120.01(10) . . ? C219 C238 C237 120.00(10) . . ? C239 C238 C237 108.5(4) . . ? C223 C239 C240 119.98(10) . . ? C223 C239 C238 119.98(10) . . ? C240 C239 C238 106.7(4) . . ? C242 C240 C236 120.03(10) . . ? C242 C240 C239 120.03(10) . . ? C236 C240 C239 109.7(4) . . ? C232 C241 C245 120.00(10) . . ? C232 C241 C242 120.01(10) . . ? C245 C241 C242 107.8(4) . . ? C240 C242 C243 119.94(10) . . ? C240 C242 C241 119.94(10) . . ? C243 C242 C241 107.7(4) . . ? C224 C243 C244 120.02(10) . . ? C224 C243 C242 120.02(10) . . ? C244 C243 C242 108.6(4) . . ? C228 C244 C245 120.01(10) . . ? C228 C244 C243 119.94(10) . . ? C245 C244 C243 107.3(4) . . ? C247 C245 C244 120.03(10) . . ? C247 C245 C241 119.99(10) . . ? C244 C245 C241 108.5(4) . . ? C233 C246 C250 120.04(10) . . ? C233 C246 C247 120.03(10) . . ? C250 C246 C247 108.1(4) . . ? C245 C247 C246 119.99(10) . . ? C245 C247 C248 119.95(10) . . ? C246 C247 C248 108.6(4) . . ? C229 C248 C247 120.02(10) . . ? C229 C248 C249 119.93(10) . . ? C247 C248 C249 106.9(4) . . ? C208 C249 C250 120.03(10) . . ? C208 C249 C248 119.98(10) . . ? C250 C249 C248 109.1(4) . . ? C252 C250 C246 120.00(10) . . ? C252 C250 C249 119.95(10) . . ? C246 C250 C249 107.3(4) . . ? C234 C251 C252 120.02(10) . . ? C234 C251 C255 119.96(10) . . ? C252 C251 C255 107.6(4) . . ? C250 C252 C251 119.98(10) . . ? C250 C252 C253 119.99(10) . . ? C251 C252 C253 108.3(4) . . ? C209 C253 C254 120.04(10) . . ? C209 C253 C252 120.04(10) . . ? C254 C253 C252 108.0(4) . . ? C213 C254 C253 119.98(10) . . ? C213 C254 C255 120.00(10) . . ? C253 C254 C255 107.8(4) . . ? C257 C255 C254 120.00(10) . . ? C257 C255 C251 120.00(10) . . ? C254 C255 C251 108.4(4) . . ? C235 C256 C260 119.96(14) . . ? C235 C256 C257 119.94(10) . . ? C260 C256 C257 109.0(5) . . ? C255 C257 C258 120.01(10) . . ? C255 C257 C256 120.02(11) . . ? C258 C257 C256 107.5(4) . . ? C214 C258 C257 120.00(10) . . ? C214 C258 C259 120.00(10) . . ? C257 C258 C259 107.7(4) . . ? C218 C259 C260 120.02(10) . . ? C218 C259 C258 119.95(10) . . ? C260 C259 C258 109.0(4) . . ? C237 C260 C259 120.02(10) . . ? C237 C260 C256 120.02(10) . . ? C259 C260 C256 106.7(5) . . ? C311 C302 C303 120.0(2) . . ? C316 C303 C302 120.0(2) . . ? C316 C303 C304 120.0(2) . . ? C302 C303 C304 108.1(4) . . ? C321 C304 C305 120.0(2) . . ? C321 C304 C303 120.1(2) . . ? C305 C304 C303 107.7(4) . . ? C326 C305 C304 120.1(2) . . ? C307 C306 C310 106.3(4) . . ? C330 C307 C306 119.9(2) . . ? C330 C307 C308 119.9(2) . . ? C306 C307 C308 109.8(4) . . ? C349 C308 C307 120.0(2) . . ? C349 C308 C309 120.1(2) . . ? C307 C308 C309 106.8(4) . . ? C353 C309 C310 119.8(2) . . ? C353 C309 C308 119.9(2) . . ? C310 C309 C308 108.0(4) . . ? C312 C310 C306 120.1(2) . . ? C312 C310 C309 120.10(19) . . ? C306 C310 C309 109.1(4) . . ? C302 C311 C312 119.5(2) . . ? C302 C311 C315 119.8(2) . . ? C312 C311 C315 110.3(4) . . ? C310 C312 C313 120.0(2) . . ? C310 C312 C311 120.4(2) . . ? C313 C312 C311 106.0(4) . . ? C354 C313 C314 120.0(2) . . ? C354 C313 C312 119.8(2) . . ? C314 C313 C312 109.0(4) . . ? C358 C314 C313 120.1(2) . . ? C358 C314 C315 120.0(2) . . ? C313 C314 C315 108.5(4) . . ? C317 C315 C314 119.9(2) . . ? C317 C315 C311 120.1(2) . . ? C314 C315 C311 106.2(4) . . ? C303 C316 C320 119.9(2) . . ? C303 C316 C317 120.0(2) . . ? C320 C316 C317 107.6(4) . . ? C315 C317 C318 120.1(2) . . ? C315 C317 C316 120.0(2) . . ? C318 C317 C316 108.2(4) . . ? C359 C318 C317 120.0(2) . . ? C359 C318 C319 119.8(2) . . ? C317 C318 C319 108.0(4) . . ? C338 C319 C320 120.0(2) . . ? C338 C319 C318 120.1(2) . . ? C320 C319 C318 107.7(4) . . ? C322 C320 C319 120.0(2) . . ? C322 C320 C316 120.1(2) . . ? C319 C320 C316 108.5(4) . . ? C304 C321 C322 119.9(2) . . ? C304 C321 C325 119.9(2) . . ? C322 C321 C325 108.6(4) . . ? C320 C322 C321 120.0(2) . . ? C320 C322 C323 120.1(2) . . ? C321 C322 C323 107.5(4) . . ? C339 C323 C322 119.9(2) . . ? C339 C323 C324 119.9(2) . . ? C322 C323 C324 108.3(4) . . ? C343 C324 C323 120.1(2) . . ? C343 C324 C325 119.9(2) . . ? C323 C324 C325 108.1(4) . . ? C327 C325 C324 120.0(2) . . ? C327 C325 C321 120.0(2) . . ? C324 C325 C321 107.5(4) . . ? C305 C326 C330 120.0(2) . . ? C305 C326 C327 119.8(2) . . ? C330 C326 C327 109.6(4) . . ? C325 C327 C328 120.1(2) . . ? C325 C327 C326 120.1(2) . . ? C328 C327 C326 106.8(4) . . ? C344 C328 C327 119.9(2) . . ? C344 C328 C329 120.0(2) . . ? C327 C328 C329 108.4(4) . . ? C348 C329 C330 120.1(2) . . ? C348 C329 C328 120.0(2) . . ? C330 C329 C328 108.7(4) . . ? C307 C330 C329 119.9(2) . . ? C307 C330 C326 120.0(2) . . ? C329 C330 C326 106.5(4) . . ? C336 C331 C335 120.0(2) . . ? C336 C331 C332 120.0(2) . . ? C335 C331 C332 108.5(4) . . ? C341 C332 C331 120.0(2) . . ? C341 C332 C333 120.0(2) . . ? C331 C332 C333 107.5(4) . . ? C346 C333 C332 119.9(2) . . ? C346 C333 C334 119.8(2) . . ? C332 C333 C334 108.2(4) . . ? C351 C334 C335 120.0(2) . . ? C351 C334 C333 120.1(2) . . ? C335 C334 C333 108.1(4) . . ? C356 C335 C331 120.0(2) . . ? C356 C335 C334 120.1(2) . . ? C331 C335 C334 107.7(4) . . ? C331 C336 C340 120.0(2) . . ? C331 C336 C337 120.1(2) . . ? C340 C336 C337 106.7(4) . . ? C360 C337 C336 119.9(2) . . ? C360 C337 C338 119.9(2) . . ? C336 C337 C338 108.5(4) . . ? C319 C338 C339 120.1(2) . . ? C319 C338 C337 120.0(2) . . ? C339 C338 C337 108.5(4) . . ? C323 C339 C340 120.0(2) . . ? C323 C339 C338 120.0(2) . . ? C340 C339 C338 106.7(5) . . ? C342 C340 C339 120.0(2) . . ? C342 C340 C336 119.9(2) . . ? C339 C340 C336 109.7(4) . . ? C332 C341 C345 120.0(2) . . ? C332 C341 C342 120.0(2) . . ? C345 C341 C342 107.9(4) . . ? C340 C342 C343 119.9(2) . . ? C340 C342 C341 120.0(2) . . ? C343 C342 C341 107.6(4) . . ? C324 C343 C344 120.0(2) . . ? C324 C343 C342 120.0(2) . . ? C344 C343 C342 108.6(4) . . ? C328 C344 C345 120.0(2) . . ? C328 C344 C343 120.0(2) . . ? C345 C344 C343 107.4(4) . . ? C347 C345 C344 120.0(2) . . ? C347 C345 C341 120.0(2) . . ? C344 C345 C341 108.5(4) . . ? C333 C346 C350 120.1(2) . . ? C333 C346 C347 120.1(2) . . ? C350 C346 C347 108.1(4) . . ? C345 C347 C346 119.9(2) . . ? C345 C347 C348 119.9(2) . . ? C346 C347 C348 108.6(4) . . ? C329 C348 C347 120.0(2) . . ? C329 C348 C349 119.9(2) . . ? C347 C348 C349 106.9(4) . . ? C308 C349 C350 120.0(2) . . ? C308 C349 C348 120.0(2) . . ? C350 C349 C348 109.1(4) . . ? C352 C350 C346 120.1(2) . . ? C352 C350 C349 119.9(2) . . ? C346 C350 C349 107.3(4) . . ? C334 C351 C352 120.1(2) . . ? C334 C351 C355 120.0(2) . . ? C352 C351 C355 107.6(4) . . ? C350 C352 C351 119.9(2) . . ? C350 C352 C353 120.1(2) . . ? C351 C352 C353 108.3(4) . . ? C309 C353 C354 120.1(2) . . ? C309 C353 C352 120.1(2) . . ? C354 C353 C352 108.0(4) . . ? C313 C354 C353 120.1(2) . . ? C313 C354 C355 119.9(2) . . ? C353 C354 C355 107.7(4) . . ? C357 C355 C351 120.0(2) . . ? C357 C355 C354 120.1(2) . . ? C351 C355 C354 108.4(4) . . ? C335 C356 C360 120.0(2) . . ? C335 C356 C357 119.9(2) . . ? C360 C356 C357 109.0(5) . . ? C355 C357 C358 120.0(2) . . ? C355 C357 C356 120.0(2) . . ? C358 C357 C356 107.5(4) . . ? C314 C358 C357 119.9(2) . . ? C314 C358 C359 120.1(2) . . ? C357 C358 C359 107.7(4) . . ? C318 C359 C360 120.0(2) . . ? C318 C359 C358 119.9(2) . . ? C360 C359 C358 109.0(4) . . ? C337 C360 C359 120.2(2) . . ? C337 C360 C356 120.0(2) . . ? C359 C360 C356 106.8(5) . . ? O5 Na O2 66.8(2) . . ? O5 Na O4 99.3(2) . . ? O2 Na O4 160.08(19) . . ? O5 Na O6 104.2(2) . . ? O2 Na O6 91.9(2) . . ? O4 Na O6 105.83(17) . . ? O5 Na O1 92.1(2) . . ? O2 Na O1 100.78(18) . . ? O4 Na O1 64.25(14) . . ? O6 Na O1 162.40(19) . . ? O5 Na O3 165.9(2) . . ? O2 Na O3 104.14(18) . . ? O4 Na O3 91.96(14) . . ? O6 Na O3 64.36(17) . . ? O1 Na O3 100.35(17) . . ? O5 Na N2 65.4(2) . . ? O2 Na N2 117.9(2) . . ? O4 Na N2 64.07(16) . . ? O6 Na N2 64.81(17) . . ? O1 Na N2 118.06(15) . . ? O3 Na N2 113.12(17) . . ? O5 Na N1 117.8(2) . . ? O2 Na N1 63.81(19) . . ? O4 Na N1 115.37(17) . . ? O6 Na N1 112.73(17) . . ? O1 Na N1 63.53(15) . . ? O3 Na N1 63.53(16) . . ? N2 Na N1 176.65(19) . . ? C7 O1 C4 115.2(7) . . ? C7 O1 Na 112.8(4) . . ? C4 O1 Na 117.6(4) . . ? C8 O2 C5 123.2(8) . . ? C8 O2 Na 115.9(7) . . ? C5 O2 Na 116.4(5) . . ? C9 O3 C6 114.9(7) . . ? C9 O3 Na 113.3(5) . . ? C6 O3 Na 116.7(4) . . ? C13 O4 C10 109.1(5) . . ? C13 O4 Na 122.0(4) . . ? C10 O4 Na 116.5(3) . . ? C11 O5 C14 121.6(8) . . ? C11 O5 Na 112.1(6) . . ? C14 O5 Na 114.4(5) . . ? C15 O6 C12 106.8(8) . . ? C15 O6 Na 121.9(4) . . ? C12 O6 Na 112.9(5) . . ? C3 N1 C2 102.6(6) . . ? C3 N1 C1 111.2(8) . . ? C2 N1 C1 113.6(7) . . ? C3 N1 Na 110.7(4) . . ? C2 N1 Na 108.6(5) . . ? C1 N1 Na 110.0(4) . . ? C17 N2 C18 110.6(8) . . ? C17 N2 C16 115.8(7) . . ? C18 N2 C16 107.9(7) . . ? C17 N2 Na 110.7(5) . . ? C18 N2 Na 109.4(4) . . ? C16 N2 Na 102.0(4) . . ? C4 C1 N1 118.7(7) . . ? C5 C2 N1 119.8(7) . . ? N1 C3 C6 114.7(7) . . ? C1 C4 O1 122.7(7) . . ? C2 C5 O2 117.9(8) . . ? O3 C6 C3 115.2(6) . . ? C10 C7 O1 119.4(8) . . ? O2 C8 C11 121.4(9) . . ? C12 C9 O3 122.4(9) . . ? C7 C10 O4 112.9(6) . . ? C8 C11 O5 122.3(9) . . ? C9 C12 O6 122.7(8) . . ? C16 C13 O4 110.0(6) . . ? C17 C14 O5 117.2(7) . . ? O6 C15 C18 109.5(7) . . ? C13 C16 N2 113.9(7) . . ? C14 C17 N2 116.7(8) . . ? N2 C18 C15 114.5(7) . . ? C2S C1S C6S 120.0 . . ? C2S C1S Cl1 119.4(3) . . ? C6S C1S Cl1 120.6(3) . . ? C3S C2S C1S 120.0 . . ? C3S C2S Cl2 118.5(3) . . ? C1S C2S Cl2 121.5(3) . . ? C2S C3S C4S 120.0 . . ? C3S C4S C5S 120.0 . . ? C6S C5S C4S 120.0 . . ? C5S C6S C1S 120.0 . . ? C20S C19S C24S 120.0 . . ? C20S C19S Cl7 119.4(3) . . ? C24S C19S Cl7 120.6(3) . . ? C19S C20S C21S 120.0 . . ? C19S C20S Cl8 121.4(3) . . ? C21S C20S Cl8 118.6(3) . . ? C20S C21S C22S 120.0 . . ? C21S C22S C23S 120.0 . . ? C24S C23S C22S 120.0 . . ? C23S C24S C19S 120.0 . . ? C8S C7S C12S 120.0 . . ? C8S C7S Cl3 119.5(3) . . ? C12S C7S Cl3 120.5(3) . . ? C9S C8S C7S 120.0 . . ? C9S C8S Cl4 118.5(3) . . ? C7S C8S Cl4 121.5(3) . . ? C8S C9S C10S 120.0 . . ? C11S C10S C9S 120.0 . . ? C10S C11S C12S 120.0 . . ? C11S C12S C7S 120.0 . . ? C14S C13S C18S 120.0 . . ? C14S C13S Cl5 119.1(3) . . ? C18S C13S Cl5 120.3(3) . . ? C13S C14S C15S 120.0 . . ? C13S C14S Cl6 121.4(3) . . ? C15S C14S Cl6 118.6(3) . . ? C16S C15S C14S 120.0 . . ? C17S C16S C15S 120.0 . . ? C16S C17S C18S 120.0 . . ? C17S C18S C13S 120.0 . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 26.08 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.563 _refine_diff_density_min -0.407 _refine_diff_density_rms 0.067