# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Yu, Z.T.' _publ_contact_author_email yuzt@nju.edu.cn _publ_section_title ; Direct Assembly of New Cobalt(III)-Lanthanide(III) Heterometallic Frameworks with NaCl-like Topology ; loop_ _publ_author_name H.-Y.Liu Y.-J.Yuan Z.T.Yu Z.Zou data_1 _database_code_depnum_ccdc_archive 'CCDC 783947' #TrackingRef '1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C48 H30 Co2 N8 O18, H O0.50, 1.5(H2 O)' _chemical_formula_sum 'C48 H34 Co2 N8 O20' _chemical_formula_weight 1160.69 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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.682(2) _cell_length_b 15.1662(15) _cell_length_c 15.468(2) _cell_angle_alpha 96.085(2) _cell_angle_beta 109.650(3) _cell_angle_gamma 90.622(2) _cell_volume 2563.2(6) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 3133 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 26.72 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.504 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1184 _exptl_absorpt_coefficient_mu 0.733 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8210 _exptl_absorpt_correction_T_max 0.8553 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14116 _diffrn_reflns_av_R_equivalents 0.0194 _diffrn_reflns_av_sigmaI/netI 0.0355 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.83 _diffrn_reflns_theta_max 26.00 _reflns_number_total 9870 _reflns_number_gt 7875 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.07P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9870 _refine_ls_number_parameters 730 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0755 _refine_ls_R_factor_gt 0.0592 _refine_ls_wR_factor_ref 0.1443 _refine_ls_wR_factor_gt 0.1391 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.095 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0096(3) 0.1326(2) 0.1560(2) 0.0420(8) Uani 1 1 d . . . H1 H -0.0289 0.1846 0.1638 0.050 Uiso 1 1 calc R . . C2 C -0.0569(3) 0.0524(2) 0.1297(2) 0.0420(8) Uani 1 1 d . . . H2 H -0.1384 0.0502 0.1250 0.050 Uiso 1 1 calc R . . C3 C -0.0030(3) -0.0247(2) 0.1104(2) 0.0415(8) Uani 1 1 d . . . C4 C 0.1190(3) -0.0188(2) 0.1184(2) 0.0414(8) Uani 1 1 d . . . H4 H 0.1571 -0.0688 0.1035 0.050 Uiso 1 1 calc R . . C5 C 0.1831(3) 0.0618(2) 0.1488(2) 0.0424(8) Uani 1 1 d . . . C6 C 0.3148(3) 0.0742(2) 0.1609(3) 0.0447(8) Uani 1 1 d . . . C7 C 0.3809(3) 0.0083(3) 0.1342(2) 0.0417(8) Uani 1 1 d . . . H7 H 0.3442 -0.0472 0.1070 0.050 Uiso 1 1 calc R . . C8 C 0.5032(3) 0.0265(2) 0.1489(2) 0.0413(8) Uani 1 1 d . . . C9 C 0.5562(3) 0.1098(2) 0.1914(3) 0.0429(8) Uani 1 1 d . . . H9 H 0.6385 0.1229 0.2039 0.051 Uiso 1 1 calc R . . C10 C 0.4829(3) 0.1722(2) 0.2144(3) 0.0449(8) Uani 1 1 d . . . H10 H 0.5174 0.2282 0.2418 0.054 Uiso 1 1 calc R . . C11 C -0.0718(3) -0.1120(2) 0.0804(3) 0.0428(8) Uani 1 1 d . . . C12 C 0.5761(3) -0.0412(2) 0.1185(3) 0.0456(8) Uani 1 1 d . . . C13 C 0.6784(3) 0.5826(2) 0.4230(2) 0.0420(8) Uani 1 1 d . . . H13 H 0.7330 0.6101 0.4783 0.050 Uiso 1 1 calc R . . C14 C 0.6072(3) 0.5117(2) 0.4243(3) 0.0430(8) Uani 1 1 d . . . H14 H 0.6136 0.4910 0.4801 0.052 Uiso 1 1 calc R . . C15 C 0.5240(3) 0.4694(2) 0.3413(2) 0.0416(8) Uani 1 1 d . . . C16 C 0.5110(3) 0.5040(3) 0.2607(3) 0.0462(8) Uani 1 1 d . . . H16 H 0.4532 0.4797 0.2054 0.055 Uiso 1 1 calc R . . C17 C 0.5867(3) 0.5768(2) 0.2636(3) 0.0443(8) Uani 1 1 d . . . C18 C 0.5859(3) 0.6211(2) 0.1814(2) 0.0437(8) Uani 1 1 d . . . C19 C 0.4963(3) 0.6001(2) 0.0958(3) 0.0464(9) Uani 1 1 d . . . H19 H 0.4323 0.5593 0.0872 0.056 Uiso 1 1 calc R . . C20 C 0.5067(4) 0.6432(2) 0.0224(3) 0.0480(9) Uani 1 1 d . . . C21 C 0.6030(3) 0.7051(2) 0.0387(3) 0.0443(8) Uani 1 1 d . . . H21 H 0.6100 0.7346 -0.0091 0.053 Uiso 1 1 calc R . . C22 C 0.6868(3) 0.7219(2) 0.1254(3) 0.0466(9) Uani 1 1 d . . . H22 H 0.7517 0.7624 0.1356 0.056 Uiso 1 1 calc R . . C23 C 0.4519(3) 0.3857(2) 0.3406(2) 0.0405(8) Uani 1 1 d . . . C24 C 0.4112(3) 0.6237(2) -0.0707(2) 0.0393(8) Uani 1 1 d . . . C25 C 0.5952(3) 0.8045(3) 0.3603(3) 0.0448(8) Uani 1 1 d . . . H25 H 0.5508 0.7518 0.3552 0.054 Uiso 1 1 calc R . . C26 C 0.5482(3) 0.8864(2) 0.3816(3) 0.0438(8) Uani 1 1 d . . . H26 H 0.4741 0.8870 0.3917 0.053 Uiso 1 1 calc R . . C27 C 0.6109(3) 0.9643(3) 0.3875(3) 0.0452(8) Uani 1 1 d . . . C28 C 0.7227(3) 0.9606(2) 0.3737(2) 0.0399(8) Uani 1 1 d . . . H28 H 0.7677 1.0128 0.3779 0.048 Uiso 1 1 calc R . . C29 C 0.7669(3) 0.8801(2) 0.3539(3) 0.0434(8) Uani 1 1 d . . . C30 C 0.8817(3) 0.8673(2) 0.3362(2) 0.0414(8) Uani 1 1 d . . . C31 C 0.9723(3) 0.9341(2) 0.3518(2) 0.0435(8) Uani 1 1 d . . . H31 H 0.9612 0.9922 0.3724 0.052 Uiso 1 1 calc R . . C32 C 1.0810(3) 0.9117(2) 0.3355(2) 0.0400(8) Uani 1 1 d . . . C33 C 1.0908(3) 0.8271(2) 0.2979(2) 0.0418(8) Uani 1 1 d . . . H33 H 1.1581 0.8131 0.2808 0.050 Uiso 1 1 calc R . . C34 C 1.0002(3) 0.7630(2) 0.2855(2) 0.0400(8) Uani 1 1 d . . . H34 H 1.0084 0.7055 0.2615 0.048 Uiso 1 1 calc R . . C35 C 0.5696(3) 1.0538(2) 0.4159(2) 0.0379(7) Uani 1 1 d . . . C36 C 1.1802(3) 0.9827(2) 0.3607(2) 0.0414(8) Uani 1 1 d . . . C37 C 0.8608(3) 0.5392(2) 0.2304(3) 0.0444(8) Uani 1 1 d . . . H37 H 0.7941 0.5445 0.1778 0.053 Uiso 1 1 calc R . . C38 C 0.9400(3) 0.4709(2) 0.2285(3) 0.0445(9) Uani 1 1 d . . . H38 H 0.9245 0.4310 0.1754 0.053 Uiso 1 1 calc R . . C39 C 1.0398(3) 0.4624(2) 0.3041(3) 0.0420(8) Uani 1 1 d . . . C40 C 1.0597(3) 0.5215(2) 0.3827(3) 0.0430(8) Uani 1 1 d . . . H40 H 1.1271 0.5170 0.4351 0.052 Uiso 1 1 calc R . . C41 C 0.9790(3) 0.5871(2) 0.3831(3) 0.0436(8) Uani 1 1 d . . . C42 C 0.9884(3) 0.6513(2) 0.4642(2) 0.0447(9) Uani 1 1 d . . . C43 C 1.0847(3) 0.6536(2) 0.5465(3) 0.0466(9) Uani 1 1 d . . . H43 H 1.1483 0.6158 0.5522 0.056 Uiso 1 1 calc R . . C44 C 1.0842(3) 0.7138(2) 0.6205(2) 0.0422(8) Uani 1 1 d . . . C45 C 0.9875(3) 0.7710(2) 0.6081(3) 0.0440(8) Uani 1 1 d . . . H45 H 0.9858 0.8125 0.6564 0.053 Uiso 1 1 calc R . . C46 C 0.8962(3) 0.7653(2) 0.5246(2) 0.0423(8) Uani 1 1 d . . . H46 H 0.8314 0.8022 0.5172 0.051 Uiso 1 1 calc R . . C47 C 1.1315(3) 0.3908(2) 0.3090(2) 0.0387(8) Uani 1 1 d . . . C48 C 1.1854(3) 0.7166(2) 0.7122(2) 0.0314(7) Uani 1 1 d . . . Co1 Co 0.78568(4) 0.69721(3) 0.32402(3) 0.04346(14) Uani 1 1 d . . . Co2 Co 0.24588(4) 0.25254(3) 0.22476(3) 0.04020(13) Uani 1 1 d . . . N1 N 0.1310(3) 0.13572(19) 0.1704(2) 0.0419(7) Uani 1 1 d . . . N2 N 0.3647(3) 0.1558(2) 0.1991(2) 0.0421(7) Uani 1 1 d . . . N3 N 0.6713(3) 0.61464(19) 0.3412(2) 0.0427(7) Uani 1 1 d . . . N4 N 0.6779(3) 0.6805(2) 0.1986(2) 0.0438(7) Uani 1 1 d . . . N5 N 0.7033(3) 0.80189(19) 0.3473(2) 0.0411(7) Uani 1 1 d . . . N6 N 0.8987(3) 0.7817(2) 0.3077(2) 0.0432(7) Uani 1 1 d . . . N7 N 0.8788(3) 0.59732(19) 0.3064(2) 0.0426(7) Uani 1 1 d . . . N8 N 0.8974(3) 0.7064(2) 0.4513(2) 0.0435(7) Uani 1 1 d . . . O1 O -0.1772(2) -0.11923(16) 0.08692(17) 0.0421(6) Uani 1 1 d . . . O2 O -0.0237(2) -0.17512(16) 0.05099(16) 0.0400(5) Uani 1 1 d . . . O3 O 0.5297(2) -0.10569(15) 0.06392(16) 0.0407(6) Uani 1 1 d . . . O4 O 0.6923(2) -0.02052(15) 0.14847(16) 0.0405(5) Uani 1 1 d . . . H4A H 0.7344 -0.0692 0.1303 0.049 Uiso 1 1 d R . . O5 O 0.4767(2) 0.35391(15) 0.41408(16) 0.0393(5) Uani 1 1 d . . . O6 O 0.3734(2) 0.35968(16) 0.26373(17) 0.0431(6) Uani 1 1 d . . . O7 O 0.32200(19) 0.57375(14) -0.08113(15) 0.0342(5) Uani 1 1 d . . . O8 O 0.4271(2) 0.66428(15) -0.13413(17) 0.0416(6) Uani 1 1 d . . . O9 O 0.4574(2) 1.06189(15) 0.40058(16) 0.0385(5) Uani 1 1 d . . . O10 O 0.6503(2) 1.11202(16) 0.45310(17) 0.0414(6) Uani 1 1 d . . . O11 O 1.1740(2) 1.05256(16) 0.39841(16) 0.0397(5) Uani 1 1 d . . . O12 O 1.2745(2) 0.95501(14) 0.33725(16) 0.0359(5) Uani 1 1 d . . . H12C H 1.3436 0.9954 0.3676 0.043 Uiso 1 1 d R . . O13 O 1.1115(2) 0.33448(16) 0.23902(16) 0.0391(5) Uani 1 1 d . . . O14 O 1.2153(2) 0.39565(15) 0.37893(16) 0.0401(6) Uani 1 1 d . . . O15 O 1.2624(2) 0.65698(16) 0.71694(17) 0.0457(6) Uani 1 1 d . . . O16 O 1.1876(2) 0.77670(15) 0.77289(16) 0.0397(5) Uani 1 1 d . . . O1W O 0.2060(2) 0.28652(14) 0.08950(16) 0.0360(5) Uani 1 1 d . . . H1W4 H 0.1416 0.3272 0.0769 0.043 Uiso 1 1 d R . . H1W5 H 0.1810 0.2339 0.0461 0.043 Uiso 1 1 d R . . O2W O 0.3040(2) 0.21874(15) 0.36488(16) 0.0385(5) Uani 1 1 d . . . H2X H 0.2864 0.1641 0.3644 0.046 Uiso 1 1 d R . . H2Y H 0.3804 0.2287 0.3897 0.046 Uiso 1 1 d R . . O3W O 0.2030(6) 0.7497(4) 0.0974(4) 0.0441(14) Uani 0.40 1 d P . . H3X H 0.2153 0.7521 0.0465 0.053 Uiso 0.40 1 d PR . . H3Y H 0.1438 0.7814 0.0986 0.053 Uiso 0.40 1 d PR . . O4W O 0.2209(4) 0.4580(3) 0.0276(3) 0.0430(11) Uani 0.50 1 d P . . H4WB H 0.1915 0.4497 -0.0311 0.052 Uiso 0.50 1 d PR . . H4X H 0.2176 0.5135 0.0410 0.052 Uiso 0.50 1 d PR . . O5W O 0.3452(7) 0.6797(5) 0.2735(5) 0.0375(17) Uani 0.30 1 d P . . H5X H 0.3848 0.6576 0.3225 0.045 Uiso 0.30 1 d PR . . H5Y H 0.2830 0.7039 0.2803 0.045 Uiso 0.30 1 d PR . . O6W O 0.0138(5) 0.6129(4) 0.1170(4) 0.0403(13) Uani 0.40 1 d P . . H6X H 0.0055 0.6195 0.0614 0.048 Uiso 0.40 1 d PR . . H6Y H -0.0022 0.5589 0.1207 0.048 Uiso 0.40 1 d PR . . O7W O 0.2958(5) 0.8096(4) 0.9733(4) 0.0375(13) Uani 0.40 1 d P . . H7X H 0.2325 0.8056 0.9883 0.045 Uiso 0.40 1 d PR . . H7Y H 0.3475 0.7741 1.0012 0.045 Uiso 0.40 1 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0403(18) 0.0420(19) 0.0426(19) -0.0079(15) 0.0166(15) -0.0078(15) C2 0.0427(19) 0.0429(19) 0.0403(19) -0.0037(15) 0.0165(16) -0.0049(15) C3 0.0389(18) 0.0399(18) 0.0427(19) -0.0116(15) 0.0150(15) -0.0111(15) C4 0.0382(18) 0.0427(19) 0.0434(19) -0.0068(15) 0.0177(15) -0.0001(15) C5 0.0397(18) 0.0410(19) 0.0406(19) -0.0126(15) 0.0113(15) -0.0090(15) C6 0.047(2) 0.046(2) 0.0403(19) -0.0077(15) 0.0172(16) -0.0036(16) C7 0.0387(18) 0.047(2) 0.0384(18) -0.0028(15) 0.0146(15) -0.0077(15) C8 0.0416(19) 0.0383(18) 0.0421(19) -0.0049(14) 0.0145(15) 0.0005(15) C9 0.0429(19) 0.0369(18) 0.045(2) -0.0111(15) 0.0142(16) -0.0004(15) C10 0.046(2) 0.0403(19) 0.043(2) -0.0177(15) 0.0141(16) -0.0117(15) C11 0.0439(19) 0.0417(19) 0.0424(19) -0.0052(15) 0.0174(16) -0.0074(15) C12 0.0432(19) 0.045(2) 0.0402(19) -0.0117(15) 0.0079(15) -0.0039(16) C13 0.0349(17) 0.0452(19) 0.0381(18) -0.0097(15) 0.0068(14) -0.0082(15) C14 0.048(2) 0.0390(19) 0.0400(19) 0.0042(15) 0.0117(16) 0.0035(15) C15 0.0320(17) 0.047(2) 0.0419(19) -0.0051(15) 0.0109(14) -0.0008(15) C16 0.045(2) 0.045(2) 0.040(2) -0.0024(15) 0.0055(16) -0.0062(16) C17 0.0436(19) 0.046(2) 0.0401(19) 0.0039(15) 0.0099(15) 0.0055(16) C18 0.0453(19) 0.0428(19) 0.0366(18) 0.0035(15) 0.0059(15) 0.0064(16) C19 0.043(2) 0.044(2) 0.041(2) -0.0008(16) 0.0007(16) -0.0048(16) C20 0.047(2) 0.0408(19) 0.042(2) -0.0065(15) -0.0003(16) -0.0021(16) C21 0.044(2) 0.046(2) 0.0407(19) 0.0086(16) 0.0111(16) 0.0082(16) C22 0.048(2) 0.0372(18) 0.0401(19) -0.0083(15) 0.0006(16) -0.0086(16) C23 0.0441(19) 0.0372(18) 0.0374(18) -0.0046(14) 0.0129(15) -0.0015(15) C24 0.0332(17) 0.0429(19) 0.0420(19) -0.0027(15) 0.0159(14) -0.0151(14) C25 0.0397(19) 0.046(2) 0.043(2) -0.0053(16) 0.0099(15) -0.0017(15) C26 0.0396(18) 0.045(2) 0.0420(19) -0.0076(15) 0.0113(15) -0.0019(15) C27 0.0432(19) 0.047(2) 0.043(2) -0.0065(16) 0.0145(16) 0.0007(16) C28 0.0374(18) 0.0378(18) 0.0419(19) -0.0026(14) 0.0121(15) -0.0011(14) C29 0.0430(19) 0.0376(18) 0.0410(19) -0.0070(15) 0.0067(15) -0.0040(15) C30 0.0383(18) 0.0399(18) 0.0393(18) -0.0067(14) 0.0078(15) 0.0009(14) C31 0.0403(18) 0.0416(19) 0.0394(19) -0.0049(15) 0.0042(15) 0.0051(15) C32 0.0384(18) 0.0408(19) 0.0391(18) -0.0099(14) 0.0156(15) -0.0043(15) C33 0.0416(19) 0.0386(18) 0.0404(19) -0.0113(15) 0.0129(15) -0.0138(15) C34 0.0385(18) 0.0380(18) 0.0410(19) -0.0046(14) 0.0132(15) -0.0008(14) C35 0.0300(16) 0.0373(17) 0.0425(19) -0.0100(14) 0.0117(14) 0.0015(14) C36 0.0363(18) 0.0412(19) 0.0401(19) -0.0109(15) 0.0093(15) -0.0038(15) C37 0.0421(19) 0.0407(19) 0.043(2) -0.0108(15) 0.0093(16) -0.0001(15) C38 0.0383(19) 0.0394(18) 0.0405(19) -0.0151(15) -0.0007(15) -0.0014(15) C39 0.0401(18) 0.0403(19) 0.0429(19) -0.0089(15) 0.0145(15) 0.0019(15) C40 0.0417(19) 0.0379(18) 0.0404(19) -0.0087(15) 0.0061(15) 0.0106(15) C41 0.0390(18) 0.0363(18) 0.044(2) -0.0089(15) 0.0036(15) -0.0005(15) C42 0.0417(19) 0.0404(19) 0.0381(19) -0.0115(15) 0.0003(15) 0.0025(15) C43 0.0404(19) 0.0391(19) 0.043(2) -0.0118(15) -0.0045(16) 0.0054(15) C44 0.0397(18) 0.0389(18) 0.0397(19) -0.0122(15) 0.0077(15) -0.0021(15) C45 0.0415(19) 0.0403(19) 0.0404(19) -0.0102(15) 0.0055(15) 0.0010(15) C46 0.0406(18) 0.0411(19) 0.0366(18) -0.0087(14) 0.0058(15) 0.0034(15) C47 0.0310(16) 0.0382(18) 0.0412(19) -0.0116(14) 0.0093(15) 0.0064(14) C48 0.0227(14) 0.0280(15) 0.0415(17) -0.0083(13) 0.0118(13) -0.0008(12) Co1 0.0391(3) 0.0393(3) 0.0403(3) -0.0088(2) 0.0024(2) -0.0037(2) Co2 0.0394(3) 0.0390(3) 0.0402(3) -0.0117(2) 0.0159(2) -0.0050(2) N1 0.0407(16) 0.0376(15) 0.0437(17) -0.0113(12) 0.0144(13) -0.0037(12) N2 0.0382(15) 0.0412(16) 0.0386(16) 0.0096(13) 0.0005(12) 0.0086(13) N3 0.0406(16) 0.0390(16) 0.0403(16) -0.0105(12) 0.0076(13) -0.0024(13) N4 0.0387(16) 0.0403(16) 0.0408(16) -0.0017(13) 0.0000(13) 0.0016(13) N5 0.0390(15) 0.0390(15) 0.0397(16) -0.0040(12) 0.0089(13) -0.0028(12) N6 0.0403(16) 0.0412(16) 0.0409(16) -0.0134(13) 0.0102(13) -0.0078(13) N7 0.0392(16) 0.0387(16) 0.0417(16) -0.0086(13) 0.0072(13) -0.0013(13) N8 0.0386(16) 0.0394(16) 0.0401(16) -0.0079(13) 0.0009(13) -0.0014(13) O1 0.0414(13) 0.0383(13) 0.0433(14) -0.0183(10) 0.0172(11) -0.0120(10) O2 0.0326(12) 0.0413(13) 0.0418(13) -0.0122(10) 0.0125(10) -0.0079(10) O3 0.0407(13) 0.0364(12) 0.0409(13) -0.0163(10) 0.0149(11) -0.0023(10) O4 0.0412(13) 0.0345(12) 0.0412(13) -0.0153(10) 0.0143(11) -0.0084(10) O5 0.0369(12) 0.0336(12) 0.0421(13) 0.0037(10) 0.0067(10) -0.0033(10) O6 0.0359(12) 0.0381(13) 0.0435(14) 0.0000(10) -0.0002(10) -0.0048(10) O7 0.0293(11) 0.0331(11) 0.0402(12) -0.0030(9) 0.0142(9) -0.0158(9) O8 0.0418(13) 0.0292(12) 0.0411(13) -0.0003(10) -0.0007(10) -0.0097(10) O9 0.0296(11) 0.0420(13) 0.0421(13) -0.0062(10) 0.0130(10) 0.0043(10) O10 0.0399(13) 0.0419(13) 0.0422(13) -0.0105(10) 0.0186(11) 0.0017(11) O11 0.0320(12) 0.0429(13) 0.0417(13) -0.0131(11) 0.0149(10) -0.0098(10) O12 0.0311(11) 0.0305(11) 0.0419(13) -0.0152(9) 0.0130(10) -0.0092(9) O13 0.0328(12) 0.0404(13) 0.0425(13) -0.0117(10) 0.0159(10) -0.0050(10) O14 0.0347(12) 0.0316(12) 0.0388(13) -0.0139(9) -0.0024(10) 0.0137(9) O15 0.0393(13) 0.0366(13) 0.0414(13) -0.0164(10) -0.0064(11) 0.0110(10) O16 0.0312(12) 0.0369(12) 0.0405(13) -0.0124(10) 0.0036(10) -0.0021(10) O1W 0.0337(12) 0.0311(11) 0.0406(13) -0.0065(9) 0.0123(10) -0.0020(9) O2W 0.0305(11) 0.0392(12) 0.0444(13) -0.0117(10) 0.0159(10) -0.0050(9) O3W 0.041(3) 0.044(3) 0.043(3) 0.004(3) 0.009(3) -0.007(3) O4W 0.040(3) 0.038(3) 0.043(3) 0.006(2) 0.003(2) 0.011(2) O5W 0.029(4) 0.039(4) 0.042(4) -0.010(3) 0.013(3) -0.005(3) O6W 0.044(3) 0.042(3) 0.036(3) 0.008(3) 0.014(3) 0.008(3) O7W 0.031(3) 0.033(3) 0.041(3) -0.011(2) 0.007(2) 0.001(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.359(4) . ? C1 C2 1.382(5) . ? C1 H1 0.9300 . ? C2 C3 1.386(5) . ? C2 H2 0.9300 . ? C3 C4 1.390(5) . ? C3 C11 1.487(5) . ? C4 C5 1.378(5) . ? C4 H4 0.9300 . ? C5 N1 1.346(4) . ? C5 C6 1.493(5) . ? C6 N2 1.348(4) . ? C6 C7 1.381(5) . ? C7 C8 1.389(5) . ? C7 H7 0.9300 . ? C8 C9 1.394(5) . ? C8 C12 1.479(5) . ? C9 C10 1.381(5) . ? C9 H9 0.9300 . ? C10 N2 1.336(4) . ? C10 H10 0.9300 . ? C11 O2 1.237(4) . ? C11 O1 1.273(4) . ? C12 O3 1.213(3) . ? C12 O4 1.301(4) . ? C13 C14 1.358(5) . ? C13 N3 1.380(4) . ? C13 H13 0.9300 . ? C14 C15 1.406(5) . ? C14 H14 0.9300 . ? C15 C16 1.366(5) . ? C15 C23 1.513(5) . ? C16 C17 1.394(5) . ? C16 H16 0.9300 . ? C17 N3 1.338(4) . ? C17 C18 1.496(5) . ? C18 N4 1.332(4) . ? C18 C19 1.387(5) . ? C19 C20 1.407(6) . ? C19 H19 0.9300 . ? C20 C21 1.395(5) . ? C20 C24 1.492(5) . ? C21 C22 1.364(5) . ? C21 H21 0.9300 . ? C22 N4 1.384(4) . ? C22 H22 0.9300 . ? C23 O5 1.227(4) . ? C23 O6 1.253(3) . ? C24 O7 1.237(3) . ? C24 O8 1.274(3) . ? C25 N5 1.344(4) . ? C25 C26 1.416(5) . ? C25 H25 0.9300 . ? C26 C27 1.361(5) . ? C26 H26 0.9300 . ? C27 C28 1.394(5) . ? C27 C35 1.516(4) . ? C28 C29 1.375(5) . ? C28 H28 0.9300 . ? C29 N5 1.369(4) . ? C29 C30 1.466(5) . ? C30 N6 1.366(3) . ? C30 C31 1.400(4) . ? C31 C32 1.414(5) . ? C31 H31 0.9300 . ? C32 C33 1.374(5) . ? C32 C36 1.495(5) . ? C33 C34 1.380(5) . ? C33 H33 0.9300 . ? C34 N6 1.365(5) . ? C34 H34 0.9300 . ? C35 O10 1.229(4) . ? C35 O9 1.260(4) . ? C36 O11 1.169(4) . ? C36 O12 1.330(4) . ? C37 N7 1.348(4) . ? C37 C38 1.401(5) . ? C37 H37 0.9300 . ? C38 C39 1.364(5) . ? C38 H38 0.9300 . ? C39 C40 1.382(5) . ? C39 C47 1.523(5) . ? C40 C41 1.380(5) . ? C40 H40 0.9300 . ? C41 N7 1.382(5) . ? C41 C42 1.476(5) . ? C42 N8 1.334(5) . ? C42 C43 1.384(5) . ? C43 C44 1.388(5) . ? C43 H43 0.9300 . ? C44 C45 1.406(5) . ? C44 C48 1.506(5) . ? C45 C46 1.365(5) . ? C45 H45 0.9300 . ? C46 N8 1.371(4) . ? C46 H46 0.9300 . ? C47 O14 1.184(4) . ? C47 O13 1.259(4) . ? C48 O16 1.231(4) . ? C48 O15 1.273(4) . ? Co1 N4 1.913(3) . ? Co1 N3 1.923(3) . ? Co1 N7 1.923(3) . ? Co1 N6 1.924(3) . ? Co1 N5 1.929(3) . ? Co1 N8 1.952(3) . ? Co2 O13 2.067(2) 1_455 ? Co2 O6 2.088(2) . ? Co2 O1W 2.107(2) . ? Co2 N1 2.126(3) . ? Co2 N2 2.128(3) . ? Co2 O2W 2.162(3) . ? O4 H4A 0.9601 . ? O12 H12C 0.9600 . ? O13 Co2 2.067(2) 1_655 ? O1W H1W4 0.9600 . ? O1W H1W5 0.9601 . ? O2W H2X 0.8501 . ? O2W H2Y 0.8500 . ? O3W H3X 0.8500 . ? O3W H3Y 0.8501 . ? O4W H4WB 0.8500 . ? O4W H4X 0.8501 . ? O5W H5X 0.8500 . ? O5W H5Y 0.8501 . ? O6W H6X 0.8501 . ? O6W H6Y 0.8500 . ? O7W H7X 0.8500 . ? O7W H7Y 0.8501 . ? 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 N1 C1 C2 120.3(3) . . ? N1 C1 H1 119.8 . . ? C2 C1 H1 119.8 . . ? C1 C2 C3 120.5(3) . . ? C1 C2 H2 119.8 . . ? C3 C2 H2 119.8 . . ? C2 C3 C4 118.2(3) . . ? C2 C3 C11 122.2(3) . . ? C4 C3 C11 119.6(3) . . ? C5 C4 C3 119.3(3) . . ? C5 C4 H4 120.3 . . ? C3 C4 H4 120.3 . . ? N1 C5 C4 122.0(3) . . ? N1 C5 C6 114.9(3) . . ? C4 C5 C6 123.1(3) . . ? N2 C6 C7 122.2(3) . . ? N2 C6 C5 114.6(3) . . ? C7 C6 C5 123.2(3) . . ? C6 C7 C8 118.7(3) . . ? C6 C7 H7 120.6 . . ? C8 C7 H7 120.6 . . ? C7 C8 C9 119.3(3) . . ? C7 C8 C12 120.4(3) . . ? C9 C8 C12 120.2(3) . . ? C10 C9 C8 118.1(3) . . ? C10 C9 H9 121.0 . . ? C8 C9 H9 121.0 . . ? N2 C10 C9 123.0(3) . . ? N2 C10 H10 118.5 . . ? C9 C10 H10 118.5 . . ? O2 C11 O1 122.6(3) . . ? O2 C11 C3 118.6(3) . . ? O1 C11 C3 118.8(3) . . ? O3 C12 O4 123.5(3) . . ? O3 C12 C8 122.3(3) . . ? O4 C12 C8 113.9(3) . . ? C14 C13 N3 121.3(3) . . ? C14 C13 H13 119.3 . . ? N3 C13 H13 119.3 . . ? C13 C14 C15 120.1(3) . . ? C13 C14 H14 119.9 . . ? C15 C14 H14 119.9 . . ? C16 C15 C14 118.9(3) . . ? C16 C15 C23 120.4(3) . . ? C14 C15 C23 120.7(3) . . ? C15 C16 C17 118.4(3) . . ? C15 C16 H16 120.8 . . ? C17 C16 H16 120.8 . . ? N3 C17 C16 123.4(3) . . ? N3 C17 C18 111.7(3) . . ? C16 C17 C18 124.9(3) . . ? N4 C18 C19 124.3(3) . . ? N4 C18 C17 114.1(3) . . ? C19 C18 C17 121.6(3) . . ? C18 C19 C20 117.0(3) . . ? C18 C19 H19 121.5 . . ? C20 C19 H19 121.5 . . ? C21 C20 C19 119.6(3) . . ? C21 C20 C24 121.6(3) . . ? C19 C20 C24 118.8(3) . . ? C22 C21 C20 119.5(4) . . ? C22 C21 H21 120.3 . . ? C20 C21 H21 120.3 . . ? C21 C22 N4 121.8(3) . . ? C21 C22 H22 119.1 . . ? N4 C22 H22 119.1 . . ? O5 C23 O6 129.5(3) . . ? O5 C23 C15 116.6(3) . . ? O6 C23 C15 113.9(3) . . ? O7 C24 O8 124.6(3) . . ? O7 C24 C20 119.9(3) . . ? O8 C24 C20 115.4(3) . . ? N5 C25 C26 120.8(3) . . ? N5 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C27 C26 C25 120.4(4) . . ? C27 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? C26 C27 C28 118.1(3) . . ? C26 C27 C35 123.0(3) . . ? C28 C27 C35 118.7(3) . . ? C29 C28 C27 120.4(3) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? N5 C29 C28 121.4(3) . . ? N5 C29 C30 112.9(3) . . ? C28 C29 C30 125.6(3) . . ? N6 C30 C31 120.8(3) . . ? N6 C30 C29 114.4(3) . . ? C31 C30 C29 124.7(3) . . ? C30 C31 C32 118.7(3) . . ? C30 C31 H31 120.6 . . ? C32 C31 H31 120.6 . . ? C33 C32 C31 119.3(3) . . ? C33 C32 C36 123.4(3) . . ? C31 C32 C36 117.3(3) . . ? C32 C33 C34 119.7(3) . . ? C32 C33 H33 120.2 . . ? C34 C33 H33 120.2 . . ? N6 C34 C33 121.8(3) . . ? N6 C34 H34 119.1 . . ? C33 C34 H34 119.1 . . ? O10 C35 O9 125.9(3) . . ? O10 C35 C27 116.1(3) . . ? O9 C35 C27 118.0(3) . . ? O11 C36 O12 125.7(3) . . ? O11 C36 C32 122.7(3) . . ? O12 C36 C32 111.5(3) . . ? N7 C37 C38 121.7(3) . . ? N7 C37 H37 119.1 . . ? C38 C37 H37 119.1 . . ? C39 C38 C37 120.4(3) . . ? C39 C38 H38 119.8 . . ? C37 C38 H38 119.8 . . ? C38 C39 C40 118.7(3) . . ? C38 C39 C47 124.5(3) . . ? C40 C39 C47 116.8(3) . . ? C41 C40 C39 119.6(3) . . ? C41 C40 H40 120.2 . . ? C39 C40 H40 120.2 . . ? C40 C41 N7 122.3(3) . . ? C40 C41 C42 124.2(3) . . ? N7 C41 C42 113.5(3) . . ? N8 C42 C43 123.2(3) . . ? N8 C42 C41 114.6(3) . . ? C43 C42 C41 122.1(3) . . ? C42 C43 C44 118.4(3) . . ? C42 C43 H43 120.8 . . ? C44 C43 H43 120.8 . . ? C43 C44 C45 118.7(3) . . ? C43 C44 C48 120.1(3) . . ? C45 C44 C48 121.2(3) . . ? C46 C45 C44 119.5(3) . . ? C46 C45 H45 120.3 . . ? C44 C45 H45 120.3 . . ? C45 C46 N8 121.7(3) . . ? C45 C46 H46 119.1 . . ? N8 C46 H46 119.1 . . ? O14 C47 O13 127.4(3) . . ? O14 C47 C39 115.3(3) . . ? O13 C47 C39 117.3(3) . . ? O16 C48 O15 127.0(3) . . ? O16 C48 C44 117.7(3) . . ? O15 C48 C44 115.3(3) . . ? N4 Co1 N3 82.90(13) . . ? N4 Co1 N7 93.12(13) . . ? N3 Co1 N7 87.66(13) . . ? N4 Co1 N6 97.25(14) . . ? N3 Co1 N6 178.90(13) . . ? N7 Co1 N6 93.42(13) . . ? N4 Co1 N5 90.13(13) . . ? N3 Co1 N5 95.36(13) . . ? N7 Co1 N5 175.83(12) . . ? N6 Co1 N5 83.56(13) . . ? N4 Co1 N8 176.44(13) . . ? N3 Co1 N8 95.36(13) . . ? N7 Co1 N8 83.69(13) . . ? N6 Co1 N8 84.54(13) . . ? N5 Co1 N8 93.14(12) . . ? O13 Co2 O6 91.17(10) 1_455 . ? O13 Co2 O1W 88.43(9) 1_455 . ? O6 Co2 O1W 85.41(9) . . ? O13 Co2 N1 96.33(10) 1_455 . ? O6 Co2 N1 170.77(11) . . ? O1W Co2 N1 89.41(10) . . ? O13 Co2 N2 172.27(10) 1_455 . ? O6 Co2 N2 96.16(11) . . ? O1W Co2 N2 89.70(10) . . ? N1 Co2 N2 76.14(11) . . ? O13 Co2 O2W 95.41(9) 1_455 . ? O6 Co2 O2W 91.06(9) . . ? O1W Co2 O2W 174.84(9) . . ? N1 Co2 O2W 93.58(11) . . ? N2 Co2 O2W 86.93(10) . . ? C5 N1 C1 119.3(2) . . ? C5 N1 Co2 117.10(18) . . ? C1 N1 Co2 123.62(18) . . ? C10 N2 C6 118.7(2) . . ? C10 N2 Co2 124.19(19) . . ? C6 N2 Co2 117.07(18) . . ? C17 N3 C13 117.7(2) . . ? C17 N3 Co1 115.4(2) . . ? C13 N3 Co1 126.29(18) . . ? C18 N4 C22 117.8(2) . . ? C18 N4 Co1 114.9(2) . . ? C22 N4 Co1 127.25(19) . . ? C25 N5 C29 118.9(2) . . ? C25 N5 Co1 126.81(19) . . ? C29 N5 Co1 114.27(18) . . ? C34 N6 C30 119.2(3) . . ? C34 N6 Co1 126.6(2) . . ? C30 N6 Co1 113.26(18) . . ? C37 N7 C41 117.3(3) . . ? C37 N7 Co1 129.0(3) . . ? C41 N7 Co1 113.6(2) . . ? C42 N8 C46 118.4(3) . . ? C42 N8 Co1 113.9(2) . . ? C46 N8 Co1 127.6(2) . . ? C12 O4 H4A 109.3 . . ? C23 O6 Co2 130.22(17) . . ? C36 O12 H12C 109.6 . . ? C47 O13 Co2 120.9(2) . 1_655 ? Co2 O1W H1W4 109.4 . . ? Co2 O1W H1W5 109.5 . . ? H1W4 O1W H1W5 109.5 . . ? Co2 O2W H2X 109.6 . . ? Co2 O2W H2Y 109.4 . . ? H2X O2W H2Y 109.5 . . ? H3X O3W H3Y 109.5 . . ? H4WB O4W H4X 104.5 . . ? H5X O5W H5Y 109.5 . . ? H6X O6W H6Y 109.5 . . ? H7X O7W H7Y 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 -5.4(5) . . . . ? C1 C2 C3 C4 0.2(5) . . . . ? C1 C2 C3 C11 -179.0(3) . . . . ? C2 C3 C4 C5 2.7(5) . . . . ? C11 C3 C4 C5 -178.1(3) . . . . ? C3 C4 C5 N1 -0.4(5) . . . . ? C3 C4 C5 C6 179.1(3) . . . . ? N1 C5 C6 N2 5.3(4) . . . . ? C4 C5 C6 N2 -174.2(3) . . . . ? N1 C5 C6 C7 -173.8(3) . . . . ? C4 C5 C6 C7 6.6(6) . . . . ? N2 C6 C7 C8 1.1(5) . . . . ? C5 C6 C7 C8 -179.8(3) . . . . ? C6 C7 C8 C9 1.2(6) . . . . ? C6 C7 C8 C12 -178.0(3) . . . . ? C7 C8 C9 C10 -2.3(6) . . . . ? C12 C8 C9 C10 176.9(4) . . . . ? C8 C9 C10 N2 1.1(6) . . . . ? C2 C3 C11 O2 169.2(3) . . . . ? C4 C3 C11 O2 -10.0(5) . . . . ? C2 C3 C11 O1 -11.5(5) . . . . ? C4 C3 C11 O1 169.4(3) . . . . ? C7 C8 C12 O3 16.1(6) . . . . ? C9 C8 C12 O3 -163.1(3) . . . . ? C7 C8 C12 O4 -170.4(3) . . . . ? C9 C8 C12 O4 10.5(5) . . . . ? N3 C13 C14 C15 -0.1(5) . . . . ? C13 C14 C15 C16 -3.9(5) . . . . ? C13 C14 C15 C23 174.7(3) . . . . ? C14 C15 C16 C17 4.0(5) . . . . ? C23 C15 C16 C17 -174.6(3) . . . . ? C15 C16 C17 N3 -0.2(6) . . . . ? C15 C16 C17 C18 178.6(3) . . . . ? N3 C17 C18 N4 8.3(4) . . . . ? C16 C17 C18 N4 -170.5(3) . . . . ? N3 C17 C18 C19 -172.0(3) . . . . ? C16 C17 C18 C19 9.1(6) . . . . ? N4 C18 C19 C20 1.9(6) . . . . ? C17 C18 C19 C20 -177.7(3) . . . . ? C18 C19 C20 C21 -1.2(6) . . . . ? C18 C19 C20 C24 -179.1(3) . . . . ? C19 C20 C21 C22 0.9(6) . . . . ? C24 C20 C21 C22 178.8(4) . . . . ? C20 C21 C22 N4 -1.3(6) . . . . ? C16 C15 C23 O5 173.3(3) . . . . ? C14 C15 C23 O5 -5.3(5) . . . . ? C16 C15 C23 O6 -7.6(5) . . . . ? C14 C15 C23 O6 173.8(3) . . . . ? C21 C20 C24 O7 -174.3(3) . . . . ? C19 C20 C24 O7 3.6(5) . . . . ? C21 C20 C24 O8 2.9(5) . . . . ? C19 C20 C24 O8 -179.2(3) . . . . ? N5 C25 C26 C27 1.3(5) . . . . ? C25 C26 C27 C28 -1.2(6) . . . . ? C25 C26 C27 C35 -176.0(3) . . . . ? C26 C27 C28 C29 0.6(5) . . . . ? C35 C27 C28 C29 175.7(3) . . . . ? C27 C28 C29 N5 -0.1(5) . . . . ? C27 C28 C29 C30 178.8(3) . . . . ? N5 C29 C30 N6 6.1(4) . . . . ? C28 C29 C30 N6 -172.8(3) . . . . ? N5 C29 C30 C31 -170.0(3) . . . . ? C28 C29 C30 C31 11.0(6) . . . . ? N6 C30 C31 C32 1.4(4) . . . . ? C29 C30 C31 C32 177.3(3) . . . . ? C30 C31 C32 C33 5.3(5) . . . . ? C30 C31 C32 C36 -174.7(3) . . . . ? C31 C32 C33 C34 -6.7(6) . . . . ? C36 C32 C33 C34 173.3(3) . . . . ? C32 C33 C34 N6 1.6(6) . . . . ? C26 C27 C35 O10 152.3(3) . . . . ? C28 C27 C35 O10 -22.5(4) . . . . ? C26 C27 C35 O9 -27.0(4) . . . . ? C28 C27 C35 O9 158.2(3) . . . . ? C33 C32 C36 O11 -174.6(4) . . . . ? C31 C32 C36 O11 5.4(6) . . . . ? C33 C32 C36 O12 3.6(5) . . . . ? C31 C32 C36 O12 -176.4(3) . . . . ? N7 C37 C38 C39 -1.2(6) . . . . ? C37 C38 C39 C40 1.1(6) . . . . ? C37 C38 C39 C47 -179.8(4) . . . . ? C38 C39 C40 C41 0.0(6) . . . . ? C47 C39 C40 C41 -179.1(3) . . . . ? C39 C40 C41 N7 -1.1(6) . . . . ? C39 C40 C41 C42 177.3(4) . . . . ? C40 C41 C42 N8 -176.6(4) . . . . ? N7 C41 C42 N8 2.0(5) . . . . ? C40 C41 C42 C43 3.6(6) . . . . ? N7 C41 C42 C43 -177.8(4) . . . . ? N8 C42 C43 C44 2.7(6) . . . . ? C41 C42 C43 C44 -177.6(4) . . . . ? C42 C43 C44 C45 -1.4(6) . . . . ? C42 C43 C44 C48 178.2(4) . . . . ? C43 C44 C45 C46 0.9(6) . . . . ? C48 C44 C45 C46 -178.7(3) . . . . ? C44 C45 C46 N8 -1.6(6) . . . . ? C38 C39 C47 O14 177.1(4) . . . . ? C40 C39 C47 O14 -3.9(5) . . . . ? C38 C39 C47 O13 -1.8(6) . . . . ? C40 C39 C47 O13 177.3(3) . . . . ? C43 C44 C48 O16 173.0(3) . . . . ? C45 C44 C48 O16 -7.4(5) . . . . ? C43 C44 C48 O15 -5.0(5) . . . . ? C45 C44 C48 O15 174.6(3) . . . . ? C4 C5 N1 C1 -4.7(5) . . . . ? C6 C5 N1 C1 175.7(3) . . . . ? C4 C5 N1 Co2 176.0(3) . . . . ? C6 C5 N1 Co2 -3.6(4) . . . . ? C2 C1 N1 C5 7.6(4) . . . . ? C2 C1 N1 Co2 -173.1(2) . . . . ? O13 Co2 N1 C5 179.2(2) 1_455 . . . ? O1W Co2 N1 C5 90.8(2) . . . . ? N2 Co2 N1 C5 1.00(19) . . . . ? O2W Co2 N1 C5 -85.0(2) . . . . ? O13 Co2 N1 C1 -0.1(2) 1_455 . . . ? O1W Co2 N1 C1 -88.5(2) . . . . ? N2 Co2 N1 C1 -178.3(3) . . . . ? O2W Co2 N1 C1 95.7(2) . . . . ? C9 C10 N2 C6 1.2(5) . . . . ? C9 C10 N2 Co2 -175.5(3) . . . . ? C7 C6 N2 C10 -2.3(5) . . . . ? C5 C6 N2 C10 178.5(3) . . . . ? C7 C6 N2 Co2 174.6(3) . . . . ? C5 C6 N2 Co2 -4.5(4) . . . . ? O6 Co2 N2 C10 4.0(2) . . . . ? O1W Co2 N2 C10 89.4(2) . . . . ? N1 Co2 N2 C10 178.9(2) . . . . ? O2W Co2 N2 C10 -86.7(2) . . . . ? O6 Co2 N2 C6 -172.73(18) . . . . ? O1W Co2 N2 C6 -87.38(19) . . . . ? N1 Co2 N2 C6 2.09(18) . . . . ? O2W Co2 N2 C6 96.54(19) . . . . ? C16 C17 N3 C13 -3.8(5) . . . . ? C18 C17 N3 C13 177.3(3) . . . . ? C16 C17 N3 Co1 167.7(3) . . . . ? C18 C17 N3 Co1 -11.2(3) . . . . ? C14 C13 N3 C17 3.9(4) . . . . ? C14 C13 N3 Co1 -166.5(2) . . . . ? N4 Co1 N3 C17 8.5(2) . . . . ? N7 Co1 N3 C17 -84.9(2) . . . . ? N5 Co1 N3 C17 98.0(2) . . . . ? N8 Co1 N3 C17 -168.32(19) . . . . ? N4 Co1 N3 C13 179.1(2) . . . . ? N7 Co1 N3 C13 85.7(2) . . . . ? N5 Co1 N3 C13 -91.4(2) . . . . ? N8 Co1 N3 C13 2.3(2) . . . . ? C19 C18 N4 C22 -2.2(5) . . . . ? C17 C18 N4 C22 177.4(3) . . . . ? C19 C18 N4 Co1 178.8(3) . . . . ? C17 C18 N4 Co1 -1.6(3) . . . . ? C21 C22 N4 C18 1.9(5) . . . . ? C21 C22 N4 Co1 -179.3(2) . . . . ? N3 Co1 N4 C18 -3.5(2) . . . . ? N7 Co1 N4 C18 83.8(2) . . . . ? N6 Co1 N4 C18 177.6(2) . . . . ? N5 Co1 N4 C18 -98.9(2) . . . . ? N3 Co1 N4 C22 177.6(3) . . . . ? N7 Co1 N4 C22 -95.1(2) . . . . ? N6 Co1 N4 C22 -1.3(3) . . . . ? N5 Co1 N4 C22 82.3(2) . . . . ? C26 C25 N5 C29 -0.8(4) . . . . ? C26 C25 N5 Co1 176.7(2) . . . . ? C28 C29 N5 C25 0.2(4) . . . . ? C30 C29 N5 C25 -178.8(3) . . . . ? C28 C29 N5 Co1 -177.5(3) . . . . ? C30 C29 N5 Co1 3.4(3) . . . . ? N4 Co1 N5 C25 76.9(2) . . . . ? N3 Co1 N5 C25 -5.9(2) . . . . ? N6 Co1 N5 C25 174.2(2) . . . . ? N8 Co1 N5 C25 -101.6(2) . . . . ? N4 Co1 N5 C29 -105.5(2) . . . . ? N3 Co1 N5 C29 171.59(19) . . . . ? N6 Co1 N5 C29 -8.24(19) . . . . ? N8 Co1 N5 C29 75.9(2) . . . . ? C33 C34 N6 C30 5.1(5) . . . . ? C33 C34 N6 Co1 -163.4(3) . . . . ? C31 C30 N6 C34 -6.5(4) . . . . ? C29 C30 N6 C34 177.2(2) . . . . ? C31 C30 N6 Co1 163.5(2) . . . . ? C29 C30 N6 Co1 -12.8(3) . . . . ? N4 Co1 N6 C34 -90.0(3) . . . . ? N7 Co1 N6 C34 3.6(3) . . . . ? N5 Co1 N6 C34 -179.3(3) . . . . ? N8 Co1 N6 C34 86.9(3) . . . . ? N4 Co1 N6 C30 100.9(2) . . . . ? N7 Co1 N6 C30 -165.50(19) . . . . ? N5 Co1 N6 C30 11.61(19) . . . . ? N8 Co1 N6 C30 -82.2(2) . . . . ? C38 C37 N7 C41 0.1(6) . . . . ? C38 C37 N7 Co1 178.2(3) . . . . ? C40 C41 N7 C37 1.1(6) . . . . ? C42 C41 N7 C37 -177.5(3) . . . . ? C40 C41 N7 Co1 -177.3(3) . . . . ? C42 C41 N7 Co1 4.0(4) . . . . ? N4 Co1 N7 C37 -2.7(4) . . . . ? N3 Co1 N7 C37 80.0(3) . . . . ? N6 Co1 N7 C37 -100.2(3) . . . . ? N8 Co1 N7 C37 175.7(4) . . . . ? N4 Co1 N7 C41 175.5(3) . . . . ? N3 Co1 N7 C41 -101.8(3) . . . . ? N6 Co1 N7 C41 78.0(3) . . . . ? N8 Co1 N7 C41 -6.1(3) . . . . ? C43 C42 N8 C46 -3.3(6) . . . . ? C41 C42 N8 C46 176.9(3) . . . . ? C43 C42 N8 Co1 172.8(3) . . . . ? C41 C42 N8 Co1 -6.9(4) . . . . ? C45 C46 N8 C42 2.8(6) . . . . ? C45 C46 N8 Co1 -172.8(3) . . . . ? N3 Co1 N8 C42 94.3(3) . . . . ? N7 Co1 N8 C42 7.3(3) . . . . ? N6 Co1 N8 C42 -86.7(3) . . . . ? N5 Co1 N8 C42 -170.0(3) . . . . ? N3 Co1 N8 C46 -90.0(3) . . . . ? N7 Co1 N8 C46 -177.0(3) . . . . ? N6 Co1 N8 C46 88.9(3) . . . . ? N5 Co1 N8 C46 5.7(3) . . . . ? O5 C23 O6 Co2 1.5(5) . . . . ? C15 C23 O6 Co2 -177.49(17) . . . . ? O13 Co2 O6 C23 97.7(2) 1_455 . . . ? O1W Co2 O6 C23 -174.0(2) . . . . ? N2 Co2 O6 C23 -84.8(2) . . . . ? O2W Co2 O6 C23 2.3(2) . . . . ? O14 C47 O13 Co2 -12.8(5) . . . 1_655 ? C39 C47 O13 Co2 165.9(2) . . . 1_655 ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.939 _refine_diff_density_min -0.544 _refine_diff_density_rms 0.064 # Attachment '2.cif' data_2 _database_code_depnum_ccdc_archive 'CCDC 783948' #TrackingRef '2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H74 Co2 Gd4 N18 O61' _chemical_formula_weight 2914.35 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1450(15) _cell_length_b 12.424(2) _cell_length_c 22.1800(12) _cell_angle_alpha 102.016(2) _cell_angle_beta 103.475(3) _cell_angle_gamma 95.419(2) _cell_volume 2888.0(7) _cell_formula_units_Z 1 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 1135 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 18.54 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.676 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1430 _exptl_absorpt_coefficient_mu 2.646 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.5040 _exptl_absorpt_correction_T_max 0.5692 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15714 _diffrn_reflns_av_R_equivalents 0.0276 _diffrn_reflns_av_sigmaI/netI 0.0741 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.70 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11089 _reflns_number_gt 7494 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.22P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11089 _refine_ls_number_parameters 739 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0825 _refine_ls_R_factor_gt 0.0538 _refine_ls_wR_factor_ref 0.1171 _refine_ls_wR_factor_gt 0.1111 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 1.020 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.3008(6) 0.1724(5) 0.6292(3) 0.0451(16) Uani 1 1 d . . . H1A H 0.2243 0.1266 0.6117 0.054 Uiso 1 1 calc R . . C2 C 0.3475(7) 0.2409(6) 0.5918(3) 0.0532(17) Uani 1 1 d . . . H2A H 0.3048 0.2351 0.5496 0.064 Uiso 1 1 calc R . . C3 C 0.4535(5) 0.3130(5) 0.6191(3) 0.0337(12) Uani 1 1 d . . . C4 C 0.5222(6) 0.3106(5) 0.6830(3) 0.0394(13) Uani 1 1 d . . . H4A H 0.5977 0.3573 0.7023 0.047 Uiso 1 1 calc R . . C5 C 0.4775(6) 0.2416(5) 0.7141(3) 0.0396(13) Uani 1 1 d . . . C6 C 0.5337(6) 0.2312(5) 0.7785(3) 0.0404(14) Uani 1 1 d . . . C7 C 0.6396(5) 0.3065(5) 0.8199(3) 0.0391(14) Uani 1 1 d . . . H7A H 0.6736 0.3658 0.8066 0.047 Uiso 1 1 calc R . . C8 C 0.6937(6) 0.2898(5) 0.8827(3) 0.0378(13) Uani 1 1 d . . . C9 C 0.6436(6) 0.2018(5) 0.8962(3) 0.0410(14) Uani 1 1 d . . . H9A H 0.6806 0.1849 0.9345 0.049 Uiso 1 1 calc R . . C10 C 0.5381(6) 0.1321(5) 0.8564(3) 0.0418(14) Uani 1 1 d . . . H10E H 0.5028 0.0737 0.8701 0.050 Uiso 1 1 calc R . . C11 C 0.5065(6) 0.3920(4) 0.5847(3) 0.0367(13) Uani 1 1 d . . . C12 C 0.8068(6) 0.3696(6) 0.9262(3) 0.0506(17) Uani 1 1 d . . . C13 C 0.2841(6) -0.1080(5) 0.8034(3) 0.0391(13) Uani 1 1 d . . . H13E H 0.3205 -0.1510 0.7751 0.047 Uiso 1 1 calc R . . C14 C 0.2383(5) -0.1540(5) 0.8430(3) 0.0358(13) Uani 1 1 d . . . H14E H 0.2391 -0.2294 0.8410 0.043 Uiso 1 1 calc R . . C15 C 0.1871(5) -0.0889(5) 0.8889(3) 0.0360(13) Uani 1 1 d . . . C16 C 0.1814(5) 0.0200(5) 0.8902(3) 0.0393(14) Uani 1 1 d . . . H16E H 0.1489 0.0640 0.9200 0.047 Uiso 1 1 calc R . . C17 C 0.2260(5) 0.0633(5) 0.8452(3) 0.0378(13) Uani 1 1 d . . . C18 C 0.2299(6) 0.1826(5) 0.8438(3) 0.0379(13) Uani 1 1 d . . . C19 C 0.1837(6) 0.2608(5) 0.8847(3) 0.0430(15) Uani 1 1 d . . . H19E H 0.1573 0.2420 0.9185 0.052 Uiso 1 1 calc R . . C20 C 0.1781(6) 0.3649(5) 0.8740(3) 0.0408(14) Uani 1 1 d . . . C21 C 0.2049(6) 0.3894(4) 0.8229(3) 0.0379(14) Uani 1 1 d . . . H21D H 0.1956 0.4579 0.8131 0.045 Uiso 1 1 calc R . . C22 C 0.2482(6) 0.3055(5) 0.7846(3) 0.0362(13) Uani 1 1 d . . . H22C H 0.2677 0.3242 0.7492 0.043 Uiso 1 1 calc R . . C23 C 0.1349(6) -0.1425(5) 0.9323(4) 0.0471(16) Uani 1 1 d . . . C24 C 0.1207(6) 0.4391(5) 0.9162(3) 0.0364(13) Uani 1 1 d . . . C25 C 0.0488(5) 0.0620(4) 0.6914(3) 0.0327(12) Uani 1 1 d . . . H25E H 0.0524 0.1301 0.7193 0.039 Uiso 1 1 calc R . . C26 C -0.0675(6) 0.0059(5) 0.6528(3) 0.0440(15) Uani 1 1 d . . . H26A H -0.1394 0.0388 0.6514 0.053 Uiso 1 1 calc R . . C27 C -0.0713(6) -0.0973(5) 0.6181(3) 0.0410(14) Uani 1 1 d . . . C28 C 0.0434(5) -0.1456(5) 0.6141(3) 0.0346(12) Uani 1 1 d . . . H28A H 0.0412 -0.2150 0.5877 0.041 Uiso 1 1 calc R . . C29 C 0.1533(5) -0.0826(5) 0.6515(3) 0.0348(12) Uani 1 1 d . . . C30 C 0.2760(5) -0.1148(5) 0.6503(3) 0.0390(13) Uani 1 1 d . . . C31 C 0.2975(6) -0.2038(6) 0.6116(3) 0.0458(15) Uani 1 1 d . . . H31A H 0.2306 -0.2522 0.5824 0.055 Uiso 1 1 calc R . . C32 C 0.4216(6) -0.2262(5) 0.6142(3) 0.0378(13) Uani 1 1 d . . . C33 C 0.5166(6) -0.1522(6) 0.6612(3) 0.0439(15) Uani 1 1 d . . . H33A H 0.5985 -0.1653 0.6653 0.053 Uiso 1 1 calc R . . C34 C 0.4946(6) -0.0623(5) 0.7011(3) 0.0430(15) Uani 1 1 d . . . H34A H 0.5602 -0.0157 0.7322 0.052 Uiso 1 1 calc R . . C35 C -0.1931(6) -0.1704(5) 0.5830(3) 0.0456(16) Uani 1 1 d . . . C36 C 0.4565(6) -0.3222(6) 0.5721(4) 0.0513(17) Uani 1 1 d . . . Co1 Co 0.32239(8) 0.08629(7) 0.74301(4) 0.03591(18) Uani 1 1 d . . . Gd1 Gd 0.30126(3) 0.44649(2) 0.451350(15) 0.03658(9) Uani 1 1 d . . . Gd2 Gd 0.95940(3) 0.63148(3) 0.949312(15) 0.03938(9) Uani 1 1 d . . . N1 N 0.3676(5) 0.1734(4) 0.6908(3) 0.0414(12) Uani 1 1 d . . . N2 N 0.4854(5) 0.1475(4) 0.7979(2) 0.0391(11) Uani 1 1 d . . . N3 N 0.2797(4) 0.0071(4) 0.8024(2) 0.0335(10) Uani 1 1 d . . . N4 N 0.2652(5) 0.2078(4) 0.7903(2) 0.0393(12) Uani 1 1 d . . . N5 N 0.1560(5) 0.0208(4) 0.6893(2) 0.0398(12) Uani 1 1 d . . . N6 N 0.3765(4) -0.0411(4) 0.6952(2) 0.0301(10) Uani 1 1 d . . . N7 N 0.1382(6) 0.9641(5) 0.2006(3) 0.0466(13) Uani 1 1 d . . . N8 N 0.8766(6) 0.3953(5) 0.2911(3) 0.0526(15) Uani 1 1 d . . . N9 N 0.7884(5) 0.1513(5) 0.5384(3) 0.0452(13) Uani 1 1 d . . . O1 O 0.4299(4) 0.4098(4) 0.5379(2) 0.0425(10) Uani 1 1 d . . . O2 O 0.6218(4) 0.4331(3) 0.60027(19) 0.0394(9) Uani 1 1 d . . . O3 O 0.8399(4) 0.4511(4) 0.9097(2) 0.0418(10) Uani 1 1 d . . . O4 O 0.8557(4) 0.3404(3) 0.9719(2) 0.0416(10) Uani 1 1 d . . . O5 O 0.0910(4) -0.2449(4) 0.9183(2) 0.0427(10) Uani 1 1 d . . . O6 O 0.1288(4) -0.0760(4) 0.9836(2) 0.0489(11) Uani 1 1 d . . . O7 O 0.0954(4) 0.4157(3) 0.9633(2) 0.0379(9) Uani 1 1 d . . . O8 O 0.0917(4) 0.5279(3) 0.8967(2) 0.0414(10) Uani 1 1 d . . . O9 O -0.2869(4) -0.1252(4) 0.5717(2) 0.0411(10) Uani 1 1 d . . . O10 O -0.1952(4) -0.2732(3) 0.5614(2) 0.0366(9) Uani 1 1 d . . . O11 O 0.3634(4) -0.3777(4) 0.5290(2) 0.0456(11) Uani 1 1 d . . . O12 O 0.5562(4) -0.3531(4) 0.5870(2) 0.0409(10) Uani 1 1 d . . . O71 O 0.0979(4) 1.0522(4) 0.2028(2) 0.0508(12) Uani 1 1 d . . . O72 O 0.0908(5) 0.8832(4) 0.1556(2) 0.0568(13) Uani 1 1 d . . . O73 O 0.2249(4) 0.9541(4) 0.2419(2) 0.0433(10) Uani 1 1 d . . . O81 O 0.9614(5) 0.3764(4) 0.2651(2) 0.0493(11) Uani 1 1 d . . . O82 O 0.7883(4) 0.4291(4) 0.2617(2) 0.0440(10) Uani 1 1 d . . . O83 O 0.8750(5) 0.3711(4) 0.3416(2) 0.0508(12) Uani 1 1 d . . . O91 O 0.6835(4) 0.1029(4) 0.5224(2) 0.0508(12) Uani 1 1 d . . . O92 O 0.8103(4) 0.2521(4) 0.5624(2) 0.0403(10) Uani 1 1 d . . . O93 O 0.8762(4) 0.1013(4) 0.5315(2) 0.0422(10) Uani 1 1 d . . . O1W O 0.2014(4) 0.3666(4) 0.3376(2) 0.0467(11) Uani 1 1 d . . . H1X H 0.2573 0.3255 0.3184 0.056 Uiso 1 1 d R . . H1Y H 0.1262 0.3177 0.3331 0.056 Uiso 1 1 d R . . O2W O 0.1327(4) 0.5408(4) 0.4153(2) 0.0496(11) Uani 1 1 d . . . H2X H 0.1618 0.6012 0.3990 0.060 Uiso 1 1 d R . . H2Y H 0.0697 0.4894 0.3821 0.060 Uiso 1 1 d R . . O3W O 0.1740(4) 0.4548(4) 0.5262(2) 0.0475(11) Uani 1 1 d . . . H3X H 0.1186 0.3858 0.5161 0.057 Uiso 1 1 d R . . H3Y H 0.2268 0.4670 0.5687 0.057 Uiso 1 1 d R . . O4W O 0.8806(5) 0.6285(4) 0.8372(2) 0.0470(11) Uani 1 1 d . . . H4X H 0.9491 0.6440 0.8194 0.056 Uiso 1 1 d R . . H4Y H 0.8344 0.5565 0.8148 0.056 Uiso 1 1 d R . . O5W O 0.7532(4) 0.6767(4) 0.9296(2) 0.0509(12) Uani 1 1 d . . . H5X H 0.7428 0.7232 0.9679 0.061 Uiso 1 1 d R . . H5Y H 0.6936 0.6098 0.9171 0.061 Uiso 1 1 d R . . O6W O 0.9792(4) 0.8100(4) 1.0253(2) 0.0470(11) Uani 1 1 d . . . H6X H 1.0183 0.8006 1.0652 0.056 Uiso 1 1 d R . . H6Y H 1.0174 0.8619 1.0226 0.056 Uiso 1 1 d R . . O7W O 0.1282(9) 0.5166(8) 0.2757(5) 0.052(2) Uani 0.50 1 d P . . H7X H 0.1282 0.5862 0.2873 0.063 Uiso 0.50 1 d PR . . H7Y H 0.1932 0.5023 0.2997 0.063 Uiso 0.50 1 d PR . . O8W O 0.6433(9) 0.6483(7) 0.7548(4) 0.047(2) Uani 0.50 1 d P . . H8X H 0.5964 0.6155 0.7728 0.056 Uiso 0.50 1 d PR . . H8Y H 0.6628 0.7167 0.7741 0.056 Uiso 0.50 1 d PR . . O9W O 0.0956(9) 0.7150(8) 0.2192(5) 0.052(2) Uani 0.50 1 d P . . H9X H 0.0173 0.7128 0.2055 0.062 Uiso 0.50 1 d PR . . H9Y H 0.1299 0.7821 0.2354 0.062 Uiso 0.50 1 d PR . . O10W O 0.9139(9) 0.6221(9) 0.3828(4) 0.054(3) Uani 0.50 1 d P . . H10X H 0.8513 0.5927 0.3515 0.065 Uiso 0.50 1 d PR . . H10Y H 0.9163 0.6924 0.3919 0.065 Uiso 0.50 1 d PR . . O11W O 0.5063(9) 0.5152(6) 0.9165(4) 0.044(2) Uani 0.50 1 d P . . H11X H 0.4608 0.4747 0.8813 0.052 Uiso 0.50 1 d PR . . H11Y H 0.5454 0.4745 0.9382 0.052 Uiso 0.50 1 d PR . . O12W O 0.3559(9) 0.6906(8) 0.9545(4) 0.049(2) Uani 0.50 1 d P . . H12X H 0.3967 0.7343 0.9897 0.059 Uiso 0.50 1 d PR . . H12Y H 0.2874 0.6609 0.9588 0.059 Uiso 0.50 1 d PR . . O13W O 0.3967(9) 0.1578(8) 0.0745(5) 0.055(2) Uani 0.50 1 d P . . H13X H 0.4085 0.1632 0.0387 0.066 Uiso 0.50 1 d PR . . H13Y H 0.4347 0.1071 0.0871 0.066 Uiso 0.50 1 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.035(3) 0.034(3) 0.061(4) 0.028(3) -0.013(3) 0.003(2) C2 0.075(5) 0.042(4) 0.041(4) 0.008(3) 0.015(4) 0.007(3) C3 0.032(3) 0.035(3) 0.038(3) 0.014(2) 0.007(2) 0.018(2) C4 0.043(3) 0.038(3) 0.037(3) 0.011(3) 0.007(3) 0.013(3) C5 0.049(4) 0.037(3) 0.039(3) 0.007(3) 0.022(3) 0.013(3) C6 0.050(4) 0.036(3) 0.033(3) 0.005(2) 0.016(3) -0.011(3) C7 0.032(3) 0.043(3) 0.044(3) 0.024(3) 0.003(3) 0.001(2) C8 0.041(3) 0.039(3) 0.037(3) 0.015(3) 0.014(3) 0.006(3) C9 0.043(3) 0.052(4) 0.037(3) 0.025(3) 0.015(3) 0.009(3) C10 0.045(3) 0.044(3) 0.054(4) 0.027(3) 0.031(3) 0.013(3) C11 0.054(4) 0.023(3) 0.039(3) 0.009(2) 0.018(3) 0.015(2) C12 0.045(4) 0.049(4) 0.056(4) 0.016(3) 0.016(3) -0.018(3) C13 0.036(3) 0.038(3) 0.049(4) 0.016(3) 0.015(3) 0.012(2) C14 0.030(3) 0.035(3) 0.045(3) 0.011(3) 0.019(2) -0.009(2) C15 0.038(3) 0.037(3) 0.035(3) 0.009(2) 0.008(2) 0.013(2) C16 0.037(3) 0.035(3) 0.041(3) 0.017(3) 0.006(3) -0.021(2) C17 0.034(3) 0.033(3) 0.050(4) 0.013(3) 0.016(3) -0.001(2) C18 0.044(3) 0.040(3) 0.039(3) 0.021(3) 0.015(3) 0.016(3) C19 0.052(4) 0.051(4) 0.041(3) 0.029(3) 0.017(3) 0.027(3) C20 0.041(3) 0.040(3) 0.039(3) -0.006(3) 0.017(3) 0.011(3) C21 0.045(3) 0.022(3) 0.058(4) 0.013(3) 0.030(3) 0.010(2) C22 0.042(3) 0.035(3) 0.033(3) 0.002(2) 0.017(3) 0.007(2) C23 0.044(3) 0.042(3) 0.062(4) 0.012(3) 0.026(3) 0.012(3) C24 0.044(3) 0.034(3) 0.026(3) -0.003(2) 0.008(2) 0.008(2) C25 0.032(3) 0.024(3) 0.039(3) 0.006(2) 0.007(2) -0.002(2) C26 0.045(4) 0.035(3) 0.047(4) 0.007(3) 0.015(3) -0.019(3) C27 0.050(4) 0.034(3) 0.042(3) 0.007(3) 0.017(3) 0.012(3) C28 0.023(3) 0.040(3) 0.040(3) 0.015(3) 0.003(2) 0.002(2) C29 0.038(3) 0.034(3) 0.030(3) 0.001(2) 0.008(2) 0.013(2) C30 0.029(3) 0.054(4) 0.033(3) 0.009(3) 0.004(2) 0.018(3) C31 0.031(3) 0.052(4) 0.053(4) 0.017(3) 0.004(3) 0.006(3) C32 0.041(3) 0.040(3) 0.039(3) 0.023(3) 0.011(3) 0.014(3) C33 0.037(3) 0.053(4) 0.035(3) 0.005(3) 0.010(3) -0.015(3) C34 0.039(3) 0.047(4) 0.038(3) 0.014(3) -0.005(3) 0.015(3) C35 0.055(4) 0.020(3) 0.043(4) -0.002(2) -0.011(3) -0.006(3) C36 0.045(4) 0.046(4) 0.063(4) -0.001(3) 0.022(3) 0.019(3) Co1 0.0418(4) 0.0358(4) 0.0349(4) 0.0118(3) 0.0145(3) 0.0104(3) Gd1 0.03882(17) 0.03614(16) 0.03853(17) 0.01154(13) 0.01268(13) 0.01141(12) Gd2 0.04382(18) 0.04137(18) 0.03808(18) 0.01334(14) 0.01497(13) 0.01196(13) N1 0.049(3) 0.034(3) 0.040(3) 0.010(2) 0.008(2) 0.008(2) N2 0.045(3) 0.037(3) 0.034(3) 0.011(2) 0.006(2) 0.009(2) N3 0.032(2) 0.038(3) 0.031(2) 0.012(2) 0.012(2) -0.003(2) N4 0.045(3) 0.036(3) 0.038(3) 0.010(2) 0.007(2) 0.016(2) N5 0.040(3) 0.047(3) 0.031(3) 0.007(2) 0.006(2) 0.011(2) N6 0.035(2) 0.027(2) 0.031(2) 0.0096(19) 0.013(2) -0.0005(18) N7 0.054(3) 0.050(3) 0.042(3) 0.016(3) 0.018(3) 0.011(3) N8 0.066(4) 0.049(3) 0.043(3) 0.014(3) 0.014(3) 0.004(3) N9 0.036(3) 0.057(4) 0.047(3) 0.013(3) 0.016(2) 0.013(3) O1 0.040(2) 0.051(3) 0.042(2) 0.016(2) 0.0151(19) 0.018(2) O2 0.044(2) 0.041(2) 0.032(2) 0.0116(18) 0.0044(18) 0.0051(18) O3 0.041(2) 0.046(2) 0.038(2) 0.0103(19) 0.0081(19) 0.0117(19) O4 0.051(3) 0.039(2) 0.034(2) 0.0098(18) 0.0105(19) -0.0034(19) O5 0.037(2) 0.044(2) 0.052(3) 0.011(2) 0.017(2) 0.0137(18) O6 0.057(3) 0.048(3) 0.045(3) 0.014(2) 0.021(2) -0.009(2) O7 0.045(2) 0.038(2) 0.035(2) 0.0118(18) 0.0124(18) 0.0167(18) O8 0.049(3) 0.036(2) 0.045(2) 0.0179(19) 0.015(2) 0.0114(19) O9 0.037(2) 0.046(2) 0.043(2) 0.012(2) 0.0135(19) 0.0092(19) O10 0.029(2) 0.043(2) 0.039(2) 0.0122(19) 0.0100(17) 0.0079(17) O11 0.049(3) 0.045(2) 0.050(3) 0.014(2) 0.018(2) 0.018(2) O12 0.045(2) 0.047(2) 0.032(2) 0.0054(19) 0.0101(18) 0.0216(19) O71 0.048(3) 0.046(3) 0.052(3) 0.024(2) -0.010(2) 0.009(2) O72 0.061(3) 0.065(3) 0.044(3) 0.005(3) 0.020(2) 0.004(3) O73 0.039(2) 0.051(3) 0.043(3) 0.012(2) 0.011(2) 0.019(2) O81 0.059(3) 0.063(3) 0.039(2) 0.021(2) 0.024(2) 0.020(2) O82 0.051(3) 0.050(3) 0.038(2) 0.018(2) 0.019(2) 0.008(2) O83 0.060(3) 0.053(3) 0.046(3) 0.019(2) 0.023(2) 0.000(2) O91 0.041(3) 0.048(3) 0.058(3) 0.023(2) -0.008(2) 0.006(2) O92 0.032(2) 0.052(3) 0.043(2) 0.016(2) 0.0148(19) 0.0113(19) O93 0.047(2) 0.046(2) 0.036(2) 0.0121(19) 0.0101(19) 0.014(2) O1W 0.054(3) 0.055(3) 0.034(2) 0.019(2) 0.007(2) 0.011(2) O2W 0.053(3) 0.048(3) 0.055(3) 0.018(2) 0.018(2) 0.016(2) O3W 0.046(2) 0.051(3) 0.043(2) 0.008(2) 0.014(2) -0.009(2) O4W 0.065(3) 0.046(2) 0.040(2) 0.019(2) 0.020(2) 0.023(2) O5W 0.047(3) 0.046(3) 0.067(3) 0.020(2) 0.015(2) 0.021(2) O6W 0.049(3) 0.048(3) 0.049(3) 0.012(2) 0.019(2) 0.015(2) O7W 0.062(6) 0.048(5) 0.059(6) 0.029(5) 0.015(5) 0.026(5) O8W 0.053(5) 0.039(5) 0.046(5) 0.005(4) 0.020(4) -0.004(4) O9W 0.052(5) 0.045(5) 0.059(6) 0.013(5) 0.021(5) -0.009(4) O10W 0.053(6) 0.072(7) 0.033(5) 0.011(5) 0.015(4) -0.016(5) O11W 0.071(6) 0.028(4) 0.036(5) 0.008(4) 0.019(4) 0.017(4) O12W 0.046(5) 0.061(6) 0.044(5) 0.017(5) 0.015(4) 0.013(4) O13W 0.050(6) 0.048(6) 0.062(6) 0.003(5) 0.016(5) 0.004(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.393(6) . ? C1 C2 1.447(9) . ? C1 H1A 0.9300 . ? C2 C3 1.344(9) . ? C2 H2A 0.9300 . ? C3 C4 1.452(8) . ? C3 C11 1.519(8) . ? C4 C5 1.335(9) . ? C4 H4A 0.9300 . ? C5 N1 1.346(6) . ? C5 C6 1.458(9) . ? C6 N2 1.321(6) . ? C6 C7 1.427(8) . ? C7 C8 1.450(8) . ? C7 H7A 0.9300 . ? C8 C9 1.302(8) . ? C8 C12 1.517(9) . ? C9 C10 1.385(9) . ? C9 H9A 0.9300 . ? C10 N2 1.355(7) . ? C10 H10E 0.9300 . ? C11 O1 1.256(6) . ? C11 O2 1.276(6) . ? C12 O4 1.178(7) . ? C12 O3 1.202(6) . ? C13 C14 1.312(8) . ? C13 N3 1.439(6) . ? C13 H13E 0.9300 . ? C14 C15 1.425(8) . ? C14 H14E 0.9300 . ? C15 C16 1.355(8) . ? C15 C23 1.470(9) . ? C16 C17 1.392(8) . ? C16 H16E 0.9300 . ? C17 N3 1.347(6) . ? C17 C18 1.486(8) . ? C18 C19 1.406(8) . ? C18 N4 1.418(6) . ? C19 C20 1.367(9) . ? C19 H19E 0.9300 . ? C20 C21 1.322(9) . ? C20 C24 1.473(8) . ? C21 C22 1.399(8) . ? C21 H21D 0.9300 . ? C22 N4 1.274(6) . ? C22 H22C 0.9300 . ? C23 O5 1.266(7) . ? C23 O6 1.279(7) . ? C24 O7 1.225(6) . ? C24 O8 1.308(6) . ? C25 N5 1.350(6) . ? C25 C26 1.401(8) . ? C25 H25E 0.9300 . ? C26 C27 1.342(9) . ? C26 H26A 0.9300 . ? C27 C28 1.476(8) . ? C27 C35 1.501(9) . ? C28 C29 1.369(8) . ? C28 H28A 0.9300 . ? C29 N5 1.374(5) . ? C29 C30 1.465(8) . ? C30 C31 1.329(9) . ? C30 N6 1.411(6) . ? C31 C32 1.427(8) . ? C31 H31A 0.9300 . ? C32 C33 1.399(8) . ? C32 C36 1.497(8) . ? C33 C34 1.352(9) . ? C33 H33A 0.9300 . ? C34 N6 1.349(6) . ? C34 H34A 0.9300 . ? C35 O9 1.232(7) . ? C35 O10 1.263(6) . ? C36 O12 1.206(7) . ? C36 O11 1.262(7) . ? Co1 N1 1.858(5) . ? Co1 N4 1.902(5) . ? Co1 N3 1.917(4) . ? Co1 N2 1.920(5) . ? Co1 N6 1.943(5) . ? Co1 N5 1.950(5) . ? Gd1 O1 2.269(4) . ? Gd1 O12 2.271(4) 2_656 ? Gd1 O2 2.283(4) 2_666 ? Gd1 O10 2.285(4) 2_556 ? Gd1 O2W 2.377(5) . ? Gd1 O11 2.410(5) 1_565 ? Gd1 O3W 2.416(4) . ? Gd1 O1W 2.456(4) . ? Gd2 O4 2.314(4) 2_767 ? Gd2 O7 2.331(4) 2_667 ? Gd2 O5 2.338(4) 1_665 ? Gd2 O3 2.374(4) . ? Gd2 O5W 2.381(4) . ? Gd2 O8 2.394(4) 1_655 ? Gd2 O4W 2.427(4) . ? Gd2 O6W 2.446(5) . ? N7 O73 1.203(7) . ? N7 O71 1.218(7) . ? N7 O72 1.233(7) . ? N8 O82 1.211(7) . ? N8 O83 1.221(7) . ? N8 O81 1.233(7) . ? N9 O91 1.200(7) . ? N9 O93 1.229(7) . ? N9 O92 1.231(7) . ? O2 Gd1 2.283(4) 2_666 ? O4 Gd2 2.314(4) 2_767 ? O5 Gd2 2.338(4) 1_445 ? O7 Gd2 2.331(4) 2_667 ? O8 Gd2 2.394(4) 1_455 ? O10 Gd1 2.285(4) 2_556 ? O11 Gd1 2.410(5) 1_545 ? O12 Gd1 2.271(4) 2_656 ? O1W H1X 0.9601 . ? O1W H1Y 0.9599 . ? O2W H2X 0.9600 . ? O2W H2Y 0.9600 . ? O3W H3X 0.9599 . ? O3W H3Y 0.9600 . ? O4W H4X 0.9599 . ? O4W H4Y 0.9600 . ? O5W H5X 0.9600 . ? O5W H5Y 0.9600 . ? O6W H6X 0.9275 . ? O6W H6Y 0.7583 . ? O7W H7X 0.8499 . ? O7W H7Y 0.8501 . ? O8W H8X 0.8501 . ? O8W H8Y 0.8499 . ? O9W H9X 0.8500 . ? O9W H9Y 0.8500 . ? O10W H10X 0.8501 . ? O10W H10Y 0.8500 . ? O11W H11X 0.8500 . ? O11W H11Y 0.8502 . ? O12W H12X 0.8501 . ? O12W H12Y 0.8501 . ? O13W H13X 0.8499 . ? O13W H13Y 0.8502 . ? 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 N1 C1 C2 121.7(5) . . ? N1 C1 H1A 119.2 . . ? C2 C1 H1A 119.2 . . ? C3 C2 C1 118.9(6) . . ? C3 C2 H2A 120.6 . . ? C1 C2 H2A 120.6 . . ? C2 C3 C4 117.9(6) . . ? C2 C3 C11 122.7(6) . . ? C4 C3 C11 119.3(5) . . ? C5 C4 C3 120.4(6) . . ? C5 C4 H4A 119.8 . . ? C3 C4 H4A 119.8 . . ? C4 C5 N1 124.1(5) . . ? C4 C5 C6 126.8(6) . . ? N1 C5 C6 108.9(5) . . ? N2 C6 C7 119.8(5) . . ? N2 C6 C5 118.0(5) . . ? C7 C6 C5 122.2(5) . . ? C6 C7 C8 119.6(5) . . ? C6 C7 H7A 120.2 . . ? C8 C7 H7A 120.2 . . ? C9 C8 C7 116.0(6) . . ? C9 C8 C12 124.6(6) . . ? C7 C8 C12 119.3(5) . . ? C8 C9 C10 123.4(6) . . ? C8 C9 H9A 118.3 . . ? C10 C9 H9A 118.3 . . ? N2 C10 C9 121.0(5) . . ? N2 C10 H10E 119.5 . . ? C9 C10 H10E 119.5 . . ? O1 C11 O2 122.2(5) . . ? O1 C11 C3 115.2(5) . . ? O2 C11 C3 122.5(5) . . ? O4 C12 O3 127.4(6) . . ? O4 C12 C8 114.5(5) . . ? O3 C12 C8 118.0(6) . . ? C14 C13 N3 122.0(5) . . ? C14 C13 H13E 119.0 . . ? N3 C13 H13E 119.0 . . ? C13 C14 C15 120.3(6) . . ? C13 C14 H14E 119.8 . . ? C15 C14 H14E 119.8 . . ? C16 C15 C14 119.9(6) . . ? C16 C15 C23 120.6(6) . . ? C14 C15 C23 119.4(5) . . ? C15 C16 C17 117.4(6) . . ? C15 C16 H16E 121.3 . . ? C17 C16 H16E 121.3 . . ? N3 C17 C16 125.3(5) . . ? N3 C17 C18 112.2(5) . . ? C16 C17 C18 122.2(6) . . ? C19 C18 N4 121.4(5) . . ? C19 C18 C17 124.1(5) . . ? N4 C18 C17 113.6(5) . . ? C20 C19 C18 118.9(6) . . ? C20 C19 H19E 120.5 . . ? C18 C19 H19E 120.5 . . ? C21 C20 C19 121.0(5) . . ? C21 C20 C24 122.8(6) . . ? C19 C20 C24 115.4(6) . . ? C20 C21 C22 115.6(5) . . ? C20 C21 H21D 122.2 . . ? C22 C21 H21D 122.2 . . ? N4 C22 C21 130.6(5) . . ? N4 C22 H22C 114.7 . . ? C21 C22 H22C 114.7 . . ? O5 C23 O6 122.1(5) . . ? O5 C23 C15 122.9(6) . . ? O6 C23 C15 114.7(5) . . ? O7 C24 O8 123.2(5) . . ? O7 C24 C20 122.6(5) . . ? O8 C24 C20 114.1(5) . . ? N5 C25 C26 122.3(5) . . ? N5 C25 H25E 118.9 . . ? C26 C25 H25E 118.9 . . ? C27 C26 C25 117.5(6) . . ? C27 C26 H26A 121.3 . . ? C25 C26 H26A 121.3 . . ? C26 C27 C28 121.8(6) . . ? C26 C27 C35 121.4(6) . . ? C28 C27 C35 116.8(5) . . ? C29 C28 C27 116.2(6) . . ? C29 C28 H28A 121.9 . . ? C27 C28 H28A 121.9 . . ? C28 C29 N5 121.5(5) . . ? C28 C29 C30 123.3(5) . . ? N5 C29 C30 115.0(5) . . ? C31 C30 N6 120.1(5) . . ? C31 C30 C29 125.9(6) . . ? N6 C30 C29 114.0(5) . . ? C30 C31 C32 121.0(6) . . ? C30 C31 H31A 119.5 . . ? C32 C31 H31A 119.5 . . ? C33 C32 C31 116.0(6) . . ? C33 C32 C36 118.6(6) . . ? C31 C32 C36 125.4(6) . . ? C34 C33 C32 122.9(6) . . ? C34 C33 H33A 118.5 . . ? C32 C33 H33A 118.5 . . ? N6 C34 C33 119.3(5) . . ? N6 C34 H34A 120.4 . . ? C33 C34 H34A 120.4 . . ? O9 C35 O10 122.1(5) . . ? O9 C35 C27 117.7(5) . . ? O10 C35 C27 119.9(5) . . ? O12 C36 O11 124.9(5) . . ? O12 C36 C32 121.4(6) . . ? O11 C36 C32 112.1(5) . . ? N1 Co1 N4 91.2(2) . . ? N1 Co1 N3 175.3(2) . . ? N4 Co1 N3 84.9(2) . . ? N1 Co1 N2 84.1(2) . . ? N4 Co1 N2 86.2(2) . . ? N3 Co1 N2 92.9(2) . . ? N1 Co1 N6 90.4(2) . . ? N4 Co1 N6 178.1(2) . . ? N3 Co1 N6 93.5(2) . . ? N2 Co1 N6 95.0(2) . . ? N1 Co1 N5 97.9(2) . . ? N4 Co1 N5 93.9(2) . . ? N3 Co1 N5 85.1(2) . . ? N2 Co1 N5 178.0(2) . . ? N6 Co1 N5 84.9(2) . . ? O1 Gd1 O12 74.74(15) . 2_656 ? O1 Gd1 O2 119.14(15) . 2_666 ? O12 Gd1 O2 78.31(16) 2_656 2_666 ? O1 Gd1 O10 85.14(15) . 2_556 ? O12 Gd1 O10 84.76(15) 2_656 2_556 ? O2 Gd1 O10 144.60(15) 2_666 2_556 ? O1 Gd1 O2W 145.36(16) . . ? O12 Gd1 O2W 139.56(16) 2_656 . ? O2 Gd1 O2W 74.88(16) 2_666 . ? O10 Gd1 O2W 100.17(15) 2_556 . ? O1 Gd1 O11 74.72(15) . 1_565 ? O12 Gd1 O11 121.34(16) 2_656 1_565 ? O2 Gd1 O11 74.81(15) 2_666 1_565 ? O10 Gd1 O11 139.76(15) 2_556 1_565 ? O2W Gd1 O11 79.74(16) . 1_565 ? O1 Gd1 O3W 77.05(16) . . ? O12 Gd1 O3W 143.88(16) 2_656 . ? O2 Gd1 O3W 136.09(15) 2_666 . ? O10 Gd1 O3W 70.73(15) 2_556 . ? O2W Gd1 O3W 72.69(16) . . ? O11 Gd1 O3W 70.97(15) 1_565 . ? O1 Gd1 O1W 142.16(16) . . ? O12 Gd1 O1W 74.57(16) 2_656 . ? O2 Gd1 O1W 75.07(15) 2_666 . ? O10 Gd1 O1W 70.51(15) 2_556 . ? O2W Gd1 O1W 69.64(16) . . ? O11 Gd1 O1W 141.50(15) 1_565 . ? O3W Gd1 O1W 118.64(16) . . ? O4 Gd2 O7 74.41(15) 2_767 2_667 ? O4 Gd2 O5 76.83(15) 2_767 1_665 ? O7 Gd2 O5 144.27(16) 2_667 1_665 ? O4 Gd2 O3 119.92(15) 2_767 . ? O7 Gd2 O3 74.35(15) 2_667 . ? O5 Gd2 O3 139.77(16) 1_665 . ? O4 Gd2 O5W 142.38(17) 2_767 . ? O7 Gd2 O5W 81.39(16) 2_667 . ? O5 Gd2 O5W 110.53(15) 1_665 . ? O3 Gd2 O5W 79.15(16) . . ? O4 Gd2 O8 76.80(16) 2_767 1_655 ? O7 Gd2 O8 120.80(14) 2_667 1_655 ? O5 Gd2 O8 71.48(14) 1_665 1_655 ? O3 Gd2 O8 77.24(15) . 1_655 ? O5W Gd2 O8 140.82(17) . 1_655 ? O4 Gd2 O4W 141.36(16) 2_767 . ? O7 Gd2 O4W 143.67(16) 2_667 . ? O5 Gd2 O4W 69.41(16) 1_665 . ? O3 Gd2 O4W 78.68(15) . . ? O5W Gd2 O4W 69.87(17) . . ? O8 Gd2 O4W 75.12(15) 1_655 . ? O4 Gd2 O6W 70.32(16) 2_767 . ? O7 Gd2 O6W 75.57(15) 2_667 . ? O5 Gd2 O6W 75.10(15) 1_665 . ? O3 Gd2 O6W 143.33(15) . . ? O5W Gd2 O6W 76.06(16) . . ? O8 Gd2 O6W 137.34(15) 1_655 . ? O4W Gd2 O6W 116.45(15) . . ? C5 N1 C1 116.7(4) . . ? C5 N1 Co1 116.9(3) . . ? C1 N1 Co1 126.3(3) . . ? C6 N2 C10 119.9(4) . . ? C6 N2 Co1 109.9(3) . . ? C10 N2 Co1 128.5(3) . . ? C17 N3 C13 115.0(4) . . ? C17 N3 Co1 115.6(3) . . ? C13 N3 Co1 128.9(3) . . ? C22 N4 C18 112.2(4) . . ? C22 N4 Co1 135.3(4) . . ? C18 N4 Co1 112.4(3) . . ? C25 N5 C29 120.3(4) . . ? C25 N5 Co1 126.5(3) . . ? C29 N5 Co1 112.9(3) . . ? C34 N6 C30 120.6(4) . . ? C34 N6 Co1 127.0(3) . . ? C30 N6 Co1 112.5(3) . . ? O73 N7 O71 120.9(6) . . ? O73 N7 O72 118.7(6) . . ? O71 N7 O72 120.4(6) . . ? O82 N8 O83 120.5(6) . . ? O82 N8 O81 117.1(6) . . ? O83 N8 O81 121.9(6) . . ? O91 N9 O93 120.8(6) . . ? O91 N9 O92 120.5(5) . . ? O93 N9 O92 118.7(5) . . ? C11 O1 Gd1 176.5(3) . . ? C11 O2 Gd1 121.8(3) . 2_666 ? C12 O3 Gd2 142.2(3) . . ? C12 O4 Gd2 142.8(3) . 2_767 ? C23 O5 Gd2 140.0(3) . 1_445 ? C24 O7 Gd2 178.0(3) . 2_667 ? C24 O8 Gd2 116.0(3) . 1_455 ? C35 O10 Gd1 144.2(3) . 2_556 ? C36 O11 Gd1 140.8(3) . 1_545 ? C36 O12 Gd1 144.1(3) . 2_656 ? Gd1 O1W H1X 109.6 . . ? Gd1 O1W H1Y 109.4 . . ? H1X O1W H1Y 109.5 . . ? Gd1 O2W H2X 109.7 . . ? Gd1 O2W H2Y 109.0 . . ? H2X O2W H2Y 109.5 . . ? Gd1 O3W H3X 109.4 . . ? Gd1 O3W H3Y 109.4 . . ? H3X O3W H3Y 109.5 . . ? Gd2 O4W H4X 109.6 . . ? Gd2 O4W H4Y 109.5 . . ? H4X O4W H4Y 109.5 . . ? Gd2 O5W H5X 109.1 . . ? Gd2 O5W H5Y 109.8 . . ? H5X O5W H5Y 109.5 . . ? Gd2 O6W H6X 106.7 . . ? Gd2 O6W H6Y 121.1 . . ? H6X O6W H6Y 103.6 . . ? H7X O7W H7Y 106.5 . . ? H8X O8W H8Y 109.5 . . ? H9X O9W H9Y 109.5 . . ? H10X O10W H10Y 109.5 . . ? H11X O11W H11Y 109.5 . . ? H12X O12W H12Y 109.5 . . ? H13X O13W H13Y 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 -4.9(10) . . . . ? C1 C2 C3 C4 5.9(9) . . . . ? C1 C2 C3 C11 -177.2(5) . . . . ? C2 C3 C4 C5 -2.8(9) . . . . ? C11 C3 C4 C5 -179.8(5) . . . . ? C3 C4 C5 N1 -1.9(9) . . . . ? C3 C4 C5 C6 -178.5(6) . . . . ? C4 C5 C6 N2 -170.5(5) . . . . ? N1 C5 C6 N2 12.5(7) . . . . ? C4 C5 C6 C7 8.1(10) . . . . ? N1 C5 C6 C7 -168.9(5) . . . . ? N2 C6 C7 C8 0.4(9) . . . . ? C5 C6 C7 C8 -178.1(6) . . . . ? C6 C7 C8 C9 3.0(9) . . . . ? C6 C7 C8 C12 179.5(6) . . . . ? C7 C8 C9 C10 -5.6(10) . . . . ? C12 C8 C9 C10 178.1(6) . . . . ? C8 C9 C10 N2 5.0(10) . . . . ? C2 C3 C11 O1 20.2(8) . . . . ? C4 C3 C11 O1 -162.9(5) . . . . ? C2 C3 C11 O2 -156.6(6) . . . . ? C4 C3 C11 O2 20.3(8) . . . . ? C9 C8 C12 O4 7.2(10) . . . . ? C7 C8 C12 O4 -169.0(6) . . . . ? C9 C8 C12 O3 -176.0(6) . . . . ? C7 C8 C12 O3 7.8(9) . . . . ? N3 C13 C14 C15 -2.9(9) . . . . ? C13 C14 C15 C16 2.6(9) . . . . ? C13 C14 C15 C23 179.3(6) . . . . ? C14 C15 C16 C17 0.5(8) . . . . ? C23 C15 C16 C17 -176.2(6) . . . . ? C15 C16 C17 N3 -3.3(9) . . . . ? C15 C16 C17 C18 -177.1(6) . . . . ? N3 C17 C18 C19 -178.1(5) . . . . ? C16 C17 C18 C19 -3.5(10) . . . . ? N3 C17 C18 N4 12.1(7) . . . . ? C16 C17 C18 N4 -173.4(5) . . . . ? N4 C18 C19 C20 -2.9(9) . . . . ? C17 C18 C19 C20 -172.0(6) . . . . ? C18 C19 C20 C21 6.0(10) . . . . ? C18 C19 C20 C24 176.0(6) . . . . ? C19 C20 C21 C22 -5.0(10) . . . . ? C24 C20 C21 C22 -174.2(6) . . . . ? C20 C21 C22 N4 0.8(10) . . . . ? C16 C15 C23 O5 150.3(6) . . . . ? C14 C15 C23 O5 -26.4(9) . . . . ? C16 C15 C23 O6 -24.9(8) . . . . ? C14 C15 C23 O6 158.4(5) . . . . ? C21 C20 C24 O7 179.6(6) . . . . ? C19 C20 C24 O7 9.9(9) . . . . ? C21 C20 C24 O8 3.9(9) . . . . ? C19 C20 C24 O8 -165.9(5) . . . . ? N5 C25 C26 C27 7.0(9) . . . . ? C25 C26 C27 C28 -7.2(9) . . . . ? C25 C26 C27 C35 170.9(6) . . . . ? C26 C27 C28 C29 4.6(9) . . . . ? C35 C27 C28 C29 -173.5(6) . . . . ? C27 C28 C29 N5 -1.5(8) . . . . ? C27 C28 C29 C30 -175.9(6) . . . . ? C28 C29 C30 C31 3.6(10) . . . . ? N5 C29 C30 C31 -171.2(6) . . . . ? C28 C29 C30 N6 -176.6(5) . . . . ? N5 C29 C30 N6 8.7(7) . . . . ? N6 C30 C31 C32 -0.5(9) . . . . ? C29 C30 C31 C32 179.3(6) . . . . ? C30 C31 C32 C33 2.7(9) . . . . ? C30 C31 C32 C36 -178.6(6) . . . . ? C31 C32 C33 C34 -2.0(9) . . . . ? C36 C32 C33 C34 179.2(6) . . . . ? C32 C33 C34 N6 -1.0(9) . . . . ? C26 C27 C35 O9 20.0(10) . . . . ? C28 C27 C35 O9 -161.8(5) . . . . ? C26 C27 C35 O10 -165.9(6) . . . . ? C28 C27 C35 O10 12.2(9) . . . . ? C33 C32 C36 O12 18.6(10) . . . . ? C31 C32 C36 O12 -160.0(6) . . . . ? C33 C32 C36 O11 -175.3(5) . . . . ? C31 C32 C36 O11 6.0(9) . . . . ? C4 C5 N1 C1 3.1(7) . . . . ? C6 C5 N1 C1 -179.8(5) . . . . ? C4 C5 N1 Co1 -178.9(5) . . . . ? C6 C5 N1 Co1 -1.8(5) . . . . ? C2 C1 N1 C5 0.4(8) . . . . ? C2 C1 N1 Co1 -177.5(4) . . . . ? N4 Co1 N1 C5 80.6(4) . . . . ? N2 Co1 N1 C5 -5.4(4) . . . . ? N6 Co1 N1 C5 -100.4(4) . . . . ? N5 Co1 N1 C5 174.7(3) . . . . ? N4 Co1 N1 C1 -101.5(4) . . . . ? N2 Co1 N1 C1 172.4(4) . . . . ? N6 Co1 N1 C1 77.4(4) . . . . ? N5 Co1 N1 C1 -7.4(4) . . . . ? C7 C6 N2 C10 -1.4(8) . . . . ? C5 C6 N2 C10 177.2(5) . . . . ? C7 C6 N2 Co1 164.8(5) . . . . ? C5 C6 N2 Co1 -16.6(6) . . . . ? C9 C10 N2 C6 -1.1(7) . . . . ? C9 C10 N2 Co1 -164.4(4) . . . . ? N1 Co1 N2 C6 11.8(3) . . . . ? N4 Co1 N2 C6 -79.8(3) . . . . ? N3 Co1 N2 C6 -164.5(3) . . . . ? N6 Co1 N2 C6 101.7(3) . . . . ? N1 Co1 N2 C10 176.5(4) . . . . ? N4 Co1 N2 C10 84.9(4) . . . . ? N3 Co1 N2 C10 0.1(4) . . . . ? N6 Co1 N2 C10 -93.6(4) . . . . ? C16 C17 N3 C13 2.9(7) . . . . ? C18 C17 N3 C13 177.3(4) . . . . ? C16 C17 N3 Co1 176.3(5) . . . . ? C18 C17 N3 Co1 -9.4(5) . . . . ? C14 C13 N3 C17 0.3(7) . . . . ? C14 C13 N3 Co1 -171.9(4) . . . . ? N4 Co1 N3 C17 3.6(3) . . . . ? N2 Co1 N3 C17 89.6(3) . . . . ? N6 Co1 N3 C17 -175.3(3) . . . . ? N5 Co1 N3 C17 -90.7(3) . . . . ? N4 Co1 N3 C13 175.8(4) . . . . ? N2 Co1 N3 C13 -98.2(4) . . . . ? N6 Co1 N3 C13 -3.0(4) . . . . ? N5 Co1 N3 C13 81.5(4) . . . . ? C21 C22 N4 C18 2.1(8) . . . . ? C21 C22 N4 Co1 180.0(5) . . . . ? C19 C18 N4 C22 -0.9(7) . . . . ? C17 C18 N4 C22 169.2(5) . . . . ? C19 C18 N4 Co1 -179.3(5) . . . . ? C17 C18 N4 Co1 -9.2(5) . . . . ? N1 Co1 N4 C22 8.1(5) . . . . ? N3 Co1 N4 C22 -174.5(5) . . . . ? N2 Co1 N4 C22 92.2(5) . . . . ? N5 Co1 N4 C22 -89.9(5) . . . . ? N1 Co1 N4 C18 -173.9(3) . . . . ? N3 Co1 N4 C18 3.4(3) . . . . ? N2 Co1 N4 C18 -89.9(3) . . . . ? N5 Co1 N4 C18 88.1(3) . . . . ? C26 C25 N5 C29 -4.0(7) . . . . ? C26 C25 N5 Co1 -176.7(4) . . . . ? C28 C29 N5 C25 1.3(7) . . . . ? C30 C29 N5 C25 176.2(4) . . . . ? C28 C29 N5 Co1 174.9(4) . . . . ? C30 C29 N5 Co1 -10.2(5) . . . . ? N1 Co1 N5 C25 -90.3(4) . . . . ? N4 Co1 N5 C25 1.5(4) . . . . ? N3 Co1 N5 C25 86.1(4) . . . . ? N6 Co1 N5 C25 -180.0(4) . . . . ? N1 Co1 N5 C29 96.5(3) . . . . ? N4 Co1 N5 C29 -171.7(3) . . . . ? N3 Co1 N5 C29 -87.1(3) . . . . ? N6 Co1 N5 C29 6.9(3) . . . . ? C33 C34 N6 C30 3.3(8) . . . . ? C33 C34 N6 Co1 -176.2(4) . . . . ? C31 C30 N6 C34 -2.5(8) . . . . ? C29 C30 N6 C34 177.6(5) . . . . ? C31 C30 N6 Co1 177.0(5) . . . . ? C29 C30 N6 Co1 -2.9(6) . . . . ? N1 Co1 N6 C34 79.6(4) . . . . ? N3 Co1 N6 C34 -97.8(4) . . . . ? N2 Co1 N6 C34 -4.6(4) . . . . ? N5 Co1 N6 C34 177.5(4) . . . . ? N1 Co1 N6 C30 -99.9(3) . . . . ? N3 Co1 N6 C30 82.7(3) . . . . ? N2 Co1 N6 C30 175.9(3) . . . . ? N5 Co1 N6 C30 -2.0(3) . . . . ? O1 C11 O2 Gd1 4.3(6) . . . 2_666 ? C3 C11 O2 Gd1 -179.1(4) . . . 2_666 ? O4 C12 O3 Gd2 -23.7(12) . . . . ? C8 C12 O3 Gd2 160.1(3) . . . . ? O4 Gd2 O3 C12 38.7(6) 2_767 . . . ? O7 Gd2 O3 C12 -22.4(6) 2_667 . . . ? O5 Gd2 O3 C12 144.6(6) 1_665 . . . ? O5W Gd2 O3 C12 -106.4(6) . . . . ? O8 Gd2 O3 C12 105.1(6) 1_655 . . . ? O4W Gd2 O3 C12 -177.8(6) . . . . ? O6W Gd2 O3 C12 -58.3(6) . . . . ? O3 C12 O4 Gd2 -15.3(12) . . . 2_767 ? C8 C12 O4 Gd2 161.1(4) . . . 2_767 ? O6 C23 O5 Gd2 13.8(9) . . . 1_445 ? C15 C23 O5 Gd2 -161.0(3) . . . 1_445 ? O7 C24 O8 Gd2 -8.5(6) . . . 1_455 ? C20 C24 O8 Gd2 167.2(4) . . . 1_455 ? O9 C35 O10 Gd1 -47.3(9) . . . 2_556 ? C27 C35 O10 Gd1 138.9(4) . . . 2_556 ? O12 C36 O11 Gd1 -0.7(11) . . . 1_545 ? C32 C36 O11 Gd1 -166.1(3) . . . 1_545 ? O11 C36 O12 Gd1 38.6(11) . . . 2_656 ? C32 C36 O12 Gd1 -157.2(4) . . . 2_656 ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 1.041 _refine_diff_density_min -1.094 _refine_diff_density_rms 0.111 # Attachment '3.cif' data_3 _database_code_depnum_ccdc_archive 'CCDC 783949' #TrackingRef '3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H74 Co2 La4 N18 O61' _chemical_formula_weight 2840.99 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.0396(13) _cell_length_b 12.5110(16) _cell_length_c 22.498(2) _cell_angle_alpha 101.492(2) _cell_angle_beta 102.416(3) _cell_angle_gamma 95.975(2) _cell_volume 2938.6(6) _cell_formula_units_Z 1 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 2213 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 20.86 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.605 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1402 _exptl_absorpt_coefficient_mu 1.798 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6330 _exptl_absorpt_correction_T_max 0.6931 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16223 _diffrn_reflns_av_R_equivalents 0.0227 _diffrn_reflns_av_sigmaI/netI 0.0628 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11303 _reflns_number_gt 8222 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+1.99P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11303 _refine_ls_number_parameters 739 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0790 _refine_ls_R_factor_gt 0.0547 _refine_ls_wR_factor_ref 0.1187 _refine_ls_wR_factor_gt 0.1132 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.046 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6975(5) 0.8276(4) 0.3710(3) 0.0425(14) Uani 1 1 d . . . H1A H 0.7740 0.8739 0.3878 0.051 Uiso 1 1 calc R . . C2 C 0.6509(6) 0.7598(5) 0.4094(3) 0.0478(14) Uani 1 1 d . . . H2A H 0.6922 0.7661 0.4509 0.057 Uiso 1 1 calc R . . C3 C 0.5449(5) 0.6876(4) 0.3819(3) 0.0363(11) Uani 1 1 d . . . C4 C 0.4778(6) 0.6892(5) 0.3164(2) 0.0396(12) Uani 1 1 d . . . H4A H 0.4036 0.6409 0.2972 0.047 Uiso 1 1 calc R . . C5 C 0.5226(5) 0.7587(4) 0.2850(2) 0.0350(11) Uani 1 1 d . . . C6 C 0.4653(6) 0.7666(4) 0.2214(2) 0.0401(13) Uani 1 1 d . . . C7 C 0.3589(5) 0.6922(5) 0.1797(3) 0.0398(12) Uani 1 1 d . . . H7A H 0.3229 0.6324 0.1921 0.048 Uiso 1 1 calc R . . C8 C 0.3079(5) 0.7112(5) 0.1180(3) 0.0380(12) Uani 1 1 d . . . C9 C 0.3560(6) 0.7985(5) 0.1040(3) 0.0444(13) Uani 1 1 d . . . H9A H 0.3191 0.8161 0.0667 0.053 Uiso 1 1 calc R . . C10 C 0.4645(5) 0.8686(4) 0.1446(3) 0.0376(12) Uani 1 1 d . . . H10E H 0.5018 0.9270 0.1315 0.045 Uiso 1 1 calc R . . C11 C 0.4930(6) 0.6081(4) 0.4153(2) 0.0385(12) Uani 1 1 d . . . C12 C 0.1953(6) 0.6313(5) 0.0748(3) 0.0483(15) Uani 1 1 d . . . C13 C 0.7167(5) 1.1078(5) 0.1974(3) 0.0416(12) Uani 1 1 d . . . H13E H 0.6816 1.1504 0.2260 0.050 Uiso 1 1 calc R . . C14 C 0.7621(5) 1.1528(5) 0.1570(3) 0.0391(12) Uani 1 1 d . . . H14E H 0.7617 1.2277 0.1586 0.047 Uiso 1 1 calc R . . C15 C 0.8116(5) 1.0887(4) 0.1109(2) 0.0376(12) Uani 1 1 d . . . C16 C 0.8175(5) 0.9791(5) 0.1086(3) 0.0401(13) Uani 1 1 d . . . H16E H 0.8499 0.9363 0.0788 0.048 Uiso 1 1 calc R . . C17 C 0.7716(5) 0.9349(4) 0.1540(2) 0.0344(11) Uani 1 1 d . . . C18 C 0.7701(5) 0.8176(5) 0.1556(3) 0.0391(12) Uani 1 1 d . . . C19 C 0.8145(5) 0.7364(5) 0.1149(3) 0.0413(13) Uani 1 1 d . . . H19E H 0.8384 0.7538 0.0804 0.050 Uiso 1 1 calc R . . C20 C 0.8222(5) 0.6349(4) 0.1257(3) 0.0392(12) Uani 1 1 d . . . C21 C 0.7942(5) 0.6118(4) 0.1774(3) 0.0392(12) Uani 1 1 d . . . H21D H 0.8024 0.5436 0.1870 0.047 Uiso 1 1 calc R . . C22 C 0.7527(5) 0.6935(4) 0.2158(2) 0.0322(10) Uani 1 1 d . . . H22C H 0.7348 0.6750 0.2514 0.039 Uiso 1 1 calc R . . C23 C 0.8651(6) 1.1401(5) 0.0673(3) 0.0490(14) Uani 1 1 d . . . C24 C 0.8800(5) 0.5594(4) 0.0848(2) 0.0354(11) Uani 1 1 d . . . C25 C 0.9516(5) 0.9373(4) 0.3092(2) 0.0347(11) Uani 1 1 d . . . H25E H 0.9485 0.8699 0.2821 0.042 Uiso 1 1 calc R . . C26 C 1.0668(6) 0.9924(5) 0.3470(3) 0.0529(16) Uani 1 1 d . . . H26A H 1.1386 0.9593 0.3482 0.063 Uiso 1 1 calc R . . C27 C 1.0724(5) 1.0964(5) 0.3825(3) 0.0417(12) Uani 1 1 d . . . C28 C 0.9566(5) 1.1446(4) 0.3862(2) 0.0340(11) Uani 1 1 d . . . H28A H 0.9579 1.2126 0.4123 0.041 Uiso 1 1 calc R . . C29 C 0.8476(5) 1.0826(4) 0.3486(2) 0.0321(10) Uani 1 1 d . . . C30 C 0.7248(4) 1.1134(5) 0.3494(2) 0.0371(12) Uani 1 1 d . . . C31 C 0.7027(5) 1.2051(5) 0.3883(3) 0.0460(14) Uani 1 1 d . . . H31A H 0.7690 1.2540 0.4165 0.055 Uiso 1 1 calc R . . C32 C 0.5779(5) 1.2239(4) 0.3848(2) 0.0327(10) Uani 1 1 d . . . C33 C 0.4828(5) 1.1531(4) 0.3373(2) 0.0388(12) Uani 1 1 d . . . H33A H 0.4011 1.1689 0.3317 0.047 Uiso 1 1 calc R . . C34 C 0.5055(5) 1.0633(5) 0.2999(2) 0.0393(12) Uani 1 1 d . . . H34A H 0.4396 1.0166 0.2701 0.047 Uiso 1 1 calc R . . C35 C 1.1937(6) 1.1701(5) 0.4181(3) 0.0439(13) Uani 1 1 d . . . C36 C 0.5419(5) 1.3219(5) 0.4258(3) 0.0428(13) Uani 1 1 d . . . Co1 Co 0.67800(7) 0.91333(6) 0.25739(3) 0.03394(16) Uani 1 1 d . . . La1 La 0.69902(3) 0.55373(2) 0.548091(14) 0.03502(9) Uani 1 1 d . . . La2 La 0.04026(3) 0.36712(3) 0.050167(15) 0.03861(9) Uani 1 1 d . . . N1 N 0.6331(4) 0.8265(4) 0.3102(2) 0.0372(10) Uani 1 1 d . . . N2 N 0.5153(4) 0.8517(4) 0.2031(2) 0.0398(10) Uani 1 1 d . . . N3 N 0.7209(4) 0.9937(3) 0.19762(19) 0.0324(9) Uani 1 1 d . . . N4 N 0.7352(4) 0.7917(4) 0.2097(2) 0.0388(10) Uani 1 1 d . . . N5 N 0.8443(4) 0.9789(4) 0.3109(2) 0.0376(10) Uani 1 1 d . . . N6 N 0.6248(4) 1.0409(3) 0.30551(19) 0.0295(8) Uani 1 1 d . . . O1 O 0.5678(4) 0.5897(3) 0.46225(18) 0.0439(9) Uani 1 1 d . . . O2 O 0.3771(4) 0.5681(3) 0.39910(18) 0.0433(9) Uani 1 1 d . . . O3 O 0.1614(4) 0.5483(3) 0.09116(18) 0.0412(9) Uani 1 1 d . . . O4 O 0.1450(4) 0.6588(3) 0.02800(17) 0.0410(9) Uani 1 1 d . . . O5 O 0.9073(4) 1.2449(3) 0.08175(19) 0.0446(9) Uani 1 1 d . . . O6 O 0.8708(4) 1.0760(3) 0.01689(18) 0.0481(10) Uani 1 1 d . . . O7 O 0.9058(3) 0.5835(3) 0.03737(17) 0.0381(8) Uani 1 1 d . . . O8 O 0.9078(4) 0.4708(3) 0.10333(18) 0.0416(9) Uani 1 1 d . . . O9 O 1.2872(4) 1.1251(3) 0.42820(18) 0.0419(9) Uani 1 1 d . . . O10 O 1.1947(3) 1.2723(3) 0.43854(17) 0.0383(8) Uani 1 1 d . . . O11 O 0.6361(4) 1.3774(3) 0.47008(18) 0.0442(9) Uani 1 1 d . . . O12 O 0.4440(4) 1.3525(3) 0.41294(16) 0.0400(9) Uani 1 1 d . . . O1W O 0.7984(4) 0.6340(3) 0.66249(18) 0.0464(10) Uani 1 1 d . . . H1X H 0.7425 0.6751 0.6816 0.056 Uiso 1 1 d R . . H1Y H 0.8736 0.6829 0.6669 0.056 Uiso 1 1 d R . . O2W O 0.8679(4) 0.4595(3) 0.5846(2) 0.0484(10) Uani 1 1 d . . . H2X H 0.8388 0.3992 0.6010 0.058 Uiso 1 1 d R . . H2Y H 0.9308 0.5110 0.6178 0.058 Uiso 1 1 d R . . O3W O 0.8254(4) 0.5463(3) 0.47358(19) 0.0479(10) Uani 1 1 d . . . H3X H 0.8808 0.6153 0.4837 0.057 Uiso 1 1 d R . . H3Y H 0.7726 0.5341 0.4311 0.057 Uiso 1 1 d R . . O4W O 0.1195(4) 0.3709(3) 0.16290(18) 0.0468(10) Uani 1 1 d . . . H4X H 0.0510 0.3554 0.1807 0.056 Uiso 1 1 d R . . H4Y H 0.1657 0.4429 0.1853 0.056 Uiso 1 1 d R . . O5W O 0.2456(4) 0.3235(4) 0.0693(2) 0.0503(10) Uani 1 1 d . . . H5X H 0.2559 0.2770 0.0310 0.060 Uiso 1 1 d R . . H5Y H 0.3051 0.3903 0.0818 0.060 Uiso 1 1 d R . . O6W O 0.0211(4) 0.1895(3) -0.02589(19) 0.0486(10) Uani 1 1 d . . . H6X H -0.0180 0.1990 -0.0658 0.058 Uiso 1 1 d R . . H6Y H -0.0171 0.1377 -0.0232 0.058 Uiso 1 1 d R . . N7 N 0.1385(5) 0.9654(5) 0.2009(3) 0.0509(12) Uani 1 1 d . . . N8 N 0.8765(6) 0.3947(5) 0.2912(2) 0.0567(14) Uani 1 1 d . . . N9 N 0.7878(5) 0.1518(5) 0.5384(2) 0.0461(12) Uani 1 1 d . . . O71 O 0.0981(4) 1.0528(3) 0.2030(2) 0.0505(11) Uani 1 1 d . . . O72 O 0.0912(5) 0.8829(4) 0.1559(2) 0.0595(12) Uani 1 1 d . . . O73 O 0.2248(4) 0.9546(3) 0.24166(19) 0.0456(9) Uani 1 1 d . . . O81 O 0.9615(4) 0.3772(4) 0.26488(19) 0.0515(11) Uani 1 1 d . . . O82 O 0.7881(4) 0.4287(4) 0.26155(18) 0.0462(9) Uani 1 1 d . . . O83 O 0.8746(4) 0.3713(4) 0.3414(2) 0.0527(11) Uani 1 1 d . . . O91 O 0.6842(4) 0.1039(4) 0.5228(2) 0.0533(11) Uani 1 1 d . . . O92 O 0.8103(4) 0.2521(3) 0.56253(18) 0.0420(9) Uani 1 1 d . . . O93 O 0.8767(4) 0.1012(3) 0.53159(18) 0.0441(9) Uani 1 1 d . . . O7W O 0.1272(9) 0.5160(7) 0.2761(4) 0.054(2) Uani 0.50 1 d P . . H7X H 0.1272 0.5857 0.2877 0.064 Uiso 0.50 1 d PR . . H7Y H 0.1922 0.5018 0.3000 0.064 Uiso 0.50 1 d PR . . O8W O 0.6441(8) 0.6493(7) 0.7543(4) 0.0465(19) Uani 0.50 1 d P . . H8X H 0.5972 0.6164 0.7723 0.056 Uiso 0.50 1 d PR . . H8Y H 0.6635 0.7176 0.7736 0.056 Uiso 0.50 1 d PR . . O9W O 0.0955(9) 0.7131(7) 0.2193(4) 0.056(2) Uani 0.50 1 d P . . H9X H 0.0173 0.7110 0.2056 0.067 Uiso 0.50 1 d PR . . H9Y H 0.1299 0.7803 0.2356 0.067 Uiso 0.50 1 d PR . . O10W O 0.9150(9) 0.6226(8) 0.3833(4) 0.060(3) Uani 0.50 1 d P . . H10X H 0.8524 0.5932 0.3520 0.072 Uiso 0.50 1 d PR . . H10Y H 0.9175 0.6929 0.3923 0.072 Uiso 0.50 1 d PR . . O11W O 0.5080(8) 0.5154(6) 0.9175(4) 0.047(2) Uani 0.50 1 d P . . H11X H 0.4624 0.4749 0.8824 0.057 Uiso 0.50 1 d PR . . H11Y H 0.5471 0.4746 0.9392 0.057 Uiso 0.50 1 d PR . . O12W O 0.3563(8) 0.6894(7) 0.9545(4) 0.051(2) Uani 0.50 1 d P . . H12X H 0.3970 0.7331 0.9897 0.062 Uiso 0.50 1 d PR . . H12Y H 0.2877 0.6597 0.9587 0.062 Uiso 0.50 1 d PR . . O13W O 0.3974(8) 0.1579(7) 0.0738(4) 0.059(2) Uani 0.50 1 d P . . H13X H 0.4092 0.1633 0.0380 0.071 Uiso 0.50 1 d PR . . H13Y H 0.4354 0.1072 0.0864 0.071 Uiso 0.50 1 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.031(3) 0.035(3) 0.059(4) 0.032(3) -0.014(2) 0.002(2) C2 0.061(4) 0.047(3) 0.042(3) 0.011(3) 0.024(3) 0.012(3) C3 0.036(3) 0.036(3) 0.040(3) 0.008(2) 0.012(2) 0.015(2) C4 0.052(3) 0.042(3) 0.034(3) 0.016(2) 0.014(2) 0.026(3) C5 0.038(3) 0.036(3) 0.039(3) 0.013(2) 0.019(2) 0.012(2) C6 0.054(3) 0.034(3) 0.036(3) 0.007(2) 0.025(2) -0.005(2) C7 0.037(3) 0.039(3) 0.044(3) 0.019(2) 0.004(2) 0.005(2) C8 0.038(3) 0.043(3) 0.039(3) 0.016(2) 0.016(2) 0.008(2) C9 0.054(3) 0.044(3) 0.044(3) 0.020(3) 0.020(3) 0.010(3) C10 0.034(3) 0.038(3) 0.051(3) 0.020(2) 0.022(2) 0.010(2) C11 0.055(3) 0.032(3) 0.036(3) 0.016(2) 0.018(2) 0.011(2) C12 0.049(3) 0.050(3) 0.043(3) 0.016(3) 0.012(3) -0.016(3) C13 0.039(3) 0.039(3) 0.053(3) 0.012(3) 0.024(3) 0.006(2) C14 0.039(3) 0.036(3) 0.043(3) 0.009(2) 0.021(2) -0.016(2) C15 0.045(3) 0.035(3) 0.031(3) -0.001(2) 0.008(2) 0.013(2) C16 0.033(3) 0.040(3) 0.043(3) 0.022(2) 0.000(2) -0.016(2) C17 0.036(3) 0.034(3) 0.039(3) 0.008(2) 0.024(2) -0.002(2) C18 0.040(3) 0.042(3) 0.048(3) 0.017(2) 0.026(2) 0.020(2) C19 0.043(3) 0.048(3) 0.046(3) 0.026(3) 0.018(2) 0.018(3) C20 0.044(3) 0.029(3) 0.043(3) 0.001(2) 0.017(2) 0.003(2) C21 0.040(3) 0.022(2) 0.063(4) 0.010(2) 0.027(3) 0.010(2) C22 0.041(3) 0.032(2) 0.024(2) 0.0035(19) 0.009(2) 0.009(2) C23 0.043(3) 0.054(4) 0.060(4) 0.019(3) 0.025(3) 0.014(3) C24 0.032(3) 0.040(3) 0.029(3) 0.000(2) 0.003(2) 0.004(2) C25 0.031(3) 0.032(3) 0.043(3) 0.014(2) 0.005(2) 0.009(2) C26 0.057(4) 0.036(3) 0.052(4) 0.003(3) 0.006(3) -0.025(3) C27 0.039(3) 0.050(3) 0.041(3) 0.014(3) 0.017(2) 0.008(2) C28 0.027(2) 0.038(3) 0.035(3) 0.012(2) 0.000(2) 0.000(2) C29 0.035(3) 0.030(2) 0.031(3) 0.003(2) 0.009(2) 0.010(2) C30 0.022(2) 0.057(3) 0.035(3) 0.014(2) 0.005(2) 0.017(2) C31 0.038(3) 0.043(3) 0.059(4) 0.011(3) 0.013(3) 0.016(2) C32 0.041(3) 0.030(2) 0.030(3) 0.010(2) 0.013(2) 0.007(2) C33 0.044(3) 0.041(3) 0.029(3) 0.004(2) 0.015(2) -0.007(2) C34 0.033(3) 0.048(3) 0.035(3) 0.011(2) 0.000(2) 0.009(2) C35 0.050(3) 0.035(3) 0.037(3) -0.007(2) 0.004(2) 0.004(2) C36 0.048(3) 0.038(3) 0.036(3) -0.009(2) 0.008(2) 0.017(2) Co1 0.0393(4) 0.0331(3) 0.0334(4) 0.0100(3) 0.0138(3) 0.0086(3) La1 0.03705(17) 0.03311(16) 0.03810(18) 0.01005(13) 0.01159(13) 0.01079(12) La2 0.04119(19) 0.04259(18) 0.03739(18) 0.01409(14) 0.01431(13) 0.01063(14) N1 0.046(3) 0.034(2) 0.035(2) 0.0101(19) 0.014(2) 0.011(2) N2 0.041(3) 0.046(3) 0.038(2) 0.017(2) 0.012(2) 0.012(2) N3 0.037(2) 0.030(2) 0.032(2) 0.0058(17) 0.0148(18) -0.0020(17) N4 0.045(3) 0.048(3) 0.033(2) 0.015(2) 0.016(2) 0.020(2) N5 0.036(2) 0.043(3) 0.032(2) 0.0062(19) 0.0077(18) 0.0052(19) N6 0.031(2) 0.028(2) 0.031(2) 0.0045(16) 0.0146(17) 0.0003(16) O1 0.046(2) 0.053(2) 0.039(2) 0.0110(18) 0.0163(18) 0.0215(19) O2 0.049(2) 0.036(2) 0.041(2) 0.0090(17) 0.0041(17) 0.0020(17) O3 0.045(2) 0.044(2) 0.037(2) 0.0110(17) 0.0131(17) 0.0117(17) O4 0.045(2) 0.036(2) 0.039(2) 0.0104(16) 0.0105(17) -0.0133(16) O5 0.048(2) 0.044(2) 0.049(2) 0.0177(18) 0.0172(19) 0.0149(18) O6 0.055(3) 0.047(2) 0.043(2) 0.0089(18) 0.0226(19) -0.0110(19) O7 0.040(2) 0.037(2) 0.039(2) 0.0105(16) 0.0122(16) 0.0099(16) O8 0.044(2) 0.038(2) 0.048(2) 0.0157(17) 0.0143(18) 0.0109(17) O9 0.037(2) 0.044(2) 0.046(2) 0.0093(17) 0.0111(17) 0.0096(17) O10 0.037(2) 0.041(2) 0.041(2) 0.0120(16) 0.0134(16) 0.0067(16) O11 0.052(2) 0.043(2) 0.041(2) 0.0085(17) 0.0151(18) 0.0146(18) O12 0.049(2) 0.041(2) 0.0283(18) 0.0017(15) 0.0053(16) 0.0206(17) O1W 0.062(3) 0.041(2) 0.044(2) 0.0244(18) 0.0133(19) 0.0101(19) O2W 0.051(2) 0.047(2) 0.051(2) 0.0157(19) 0.0103(19) 0.0177(19) O3W 0.049(2) 0.047(2) 0.043(2) 0.0046(18) 0.0133(18) -0.0098(18) O4W 0.055(2) 0.055(2) 0.041(2) 0.0259(19) 0.0158(19) 0.020(2) O5W 0.037(2) 0.052(2) 0.062(3) 0.014(2) 0.0107(19) 0.0075(18) O6W 0.055(3) 0.050(2) 0.046(2) 0.0104(19) 0.0195(19) 0.017(2) N7 0.058(3) 0.055(3) 0.046(3) 0.017(3) 0.021(3) 0.013(3) N8 0.080(4) 0.056(3) 0.036(3) 0.009(2) 0.019(3) 0.005(3) N9 0.039(3) 0.057(3) 0.046(3) 0.012(2) 0.015(2) 0.013(2) O71 0.048(2) 0.047(2) 0.054(3) 0.025(2) -0.0067(19) 0.0106(19) O72 0.063(3) 0.069(3) 0.050(3) 0.009(2) 0.024(2) 0.009(2) O73 0.042(2) 0.054(2) 0.043(2) 0.0085(18) 0.0099(18) 0.0191(18) O81 0.066(3) 0.064(3) 0.038(2) 0.022(2) 0.027(2) 0.019(2) O82 0.049(2) 0.061(3) 0.037(2) 0.0205(19) 0.0195(18) 0.011(2) O83 0.062(3) 0.053(3) 0.050(3) 0.019(2) 0.026(2) 0.002(2) O91 0.044(3) 0.049(2) 0.062(3) 0.023(2) -0.007(2) 0.006(2) O92 0.036(2) 0.052(2) 0.044(2) 0.0158(19) 0.0162(17) 0.0079(17) O93 0.049(2) 0.047(2) 0.038(2) 0.0124(17) 0.0097(17) 0.0110(19) O7W 0.070(6) 0.054(5) 0.050(5) 0.028(4) 0.018(4) 0.028(4) O8W 0.053(5) 0.043(4) 0.046(5) 0.009(4) 0.022(4) -0.001(4) O9W 0.063(6) 0.051(5) 0.057(5) 0.014(4) 0.028(4) -0.009(4) O10W 0.066(6) 0.076(6) 0.031(4) 0.012(4) 0.013(4) -0.022(5) O11W 0.073(6) 0.031(4) 0.042(4) 0.006(3) 0.019(4) 0.017(4) O12W 0.047(5) 0.057(5) 0.057(5) 0.021(4) 0.015(4) 0.017(4) O13W 0.055(5) 0.050(5) 0.064(6) 0.001(4) 0.009(4) 0.009(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.396(5) . ? C1 C2 1.458(8) . ? C1 H1A 0.9300 . ? C2 C3 1.347(8) . ? C2 H2A 0.9300 . ? C3 C11 1.499(7) . ? C3 C4 1.505(7) . ? C4 C5 1.343(7) . ? C4 H4A 0.9300 . ? C5 N1 1.351(5) . ? C5 C6 1.461(8) . ? C6 N2 1.326(5) . ? C6 C7 1.442(8) . ? C7 C8 1.458(7) . ? C7 H7A 0.9300 . ? C8 C9 1.289(8) . ? C8 C12 1.524(8) . ? C9 C10 1.424(8) . ? C9 H9A 0.9300 . ? C10 N2 1.382(5) . ? C10 H10E 0.9300 . ? C11 O2 1.270(6) . ? C11 O1 1.271(5) . ? C11 La1 3.130(5) 2_666 ? C12 O4 1.212(6) . ? C12 O3 1.219(5) . ? C13 C14 1.318(7) . ? C13 N3 1.434(6) . ? C13 H13E 0.9300 . ? C14 C15 1.421(7) . ? C14 H14E 0.9300 . ? C15 C16 1.370(7) . ? C15 C23 1.466(8) . ? C16 C17 1.413(7) . ? C16 H16E 0.9300 . ? C17 N3 1.360(5) . ? C17 C18 1.474(7) . ? C18 C19 1.427(8) . ? C18 N4 1.437(5) . ? C19 C20 1.347(8) . ? C19 H19E 0.9300 . ? C20 C21 1.342(8) . ? C20 C24 1.475(7) . ? C21 C22 1.385(7) . ? C21 H21D 0.9300 . ? C22 N4 1.293(5) . ? C22 H22C 0.9300 . ? C23 O6 1.269(7) . ? C23 O5 1.296(6) . ? C24 O7 1.246(5) . ? C24 O8 1.302(5) . ? C25 N5 1.348(5) . ? C25 C26 1.390(8) . ? C25 H25E 0.9300 . ? C26 C27 1.373(9) . ? C26 H26A 0.9300 . ? C27 C28 1.480(7) . ? C27 C35 1.508(8) . ? C28 C29 1.368(7) . ? C28 H28A 0.9300 . ? C29 N5 1.393(5) . ? C29 C30 1.450(7) . ? C30 C31 1.376(8) . ? C30 N6 1.408(5) . ? C31 C32 1.410(7) . ? C31 H31A 0.9300 . ? C32 C33 1.405(7) . ? C32 C36 1.524(7) . ? C33 C34 1.344(8) . ? C33 H33A 0.9300 . ? C34 N6 1.360(5) . ? C34 H34A 0.9300 . ? C35 O9 1.228(6) . ? C35 O10 1.267(5) . ? C36 O12 1.181(6) . ? C36 O11 1.297(6) . ? Co1 N1 1.869(4) . ? Co1 N2 1.925(5) . ? Co1 N4 1.925(5) . ? Co1 N3 1.938(4) . ? Co1 N5 1.959(4) . ? Co1 N6 1.960(4) . ? La1 O12 2.282(4) 2_676 ? La1 O10 2.294(4) 2_776 ? La1 O1 2.304(4) . ? La1 O2 2.308(4) 2_666 ? La1 O2W 2.393(4) . ? La1 O3W 2.395(4) . ? La1 O11 2.459(4) 1_545 ? La1 O1W 2.523(4) . ? La1 C11 3.130(5) 2_666 ? La2 O5 2.326(4) 1_445 ? La2 O4 2.339(4) 2_565 ? La2 O7 2.351(4) 2_665 ? La2 O5W 2.356(4) . ? La2 O3 2.404(4) . ? La2 O8 2.404(4) 1_455 ? La2 O6W 2.478(4) . ? La2 O4W 2.488(4) . ? O2 La1 2.308(4) 2_666 ? O4 La2 2.339(4) 2_565 ? O5 La2 2.326(4) 1_665 ? O7 La2 2.351(4) 2_665 ? O8 La2 2.404(4) 1_655 ? O10 La1 2.294(4) 2_776 ? O11 La1 2.459(4) 1_565 ? O12 La1 2.282(4) 2_676 ? O1W H1X 0.9604 . ? O1W H1Y 0.9526 . ? O2W H2X 0.9593 . ? O2W H2Y 0.9733 . ? O3W H3X 0.9605 . ? O3W H3Y 0.9796 . ? O4W H4X 0.9496 . ? O4W H4Y 0.9691 . ? O5W H5X 0.9744 . ? O5W H5Y 0.9609 . ? O6W H6X 0.9448 . ? O6W H6Y 0.7557 . ? N7 O73 1.212(6) . ? N7 O71 1.219(6) . ? N7 O72 1.267(7) . ? N8 O82 1.224(7) . ? N8 O83 1.225(6) . ? N8 O81 1.228(7) . ? N9 O91 1.180(6) . ? N9 O92 1.239(6) . ? N9 O93 1.241(6) . ? O7W H7X 0.8584 . ? O7W H7Y 0.8579 . ? O8W H8X 0.8437 . ? O8W H8Y 0.8602 . ? O9W H9X 0.8482 . ? O9W H9Y 0.8572 . ? O10W H10X 0.8621 . ? O10W H10Y 0.8578 . ? O11W H11X 0.8666 . ? O11W H11Y 0.8594 . ? O12W H12X 0.8671 . ? O12W H12Y 0.8402 . ? O13W H13X 0.8579 . ? O13W H13Y 0.8571 . ? 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 N1 C1 C2 123.3(4) . . ? N1 C1 H1A 118.4 . . ? C2 C1 H1A 118.4 . . ? C3 C2 C1 116.6(5) . . ? C3 C2 H2A 121.7 . . ? C1 C2 H2A 121.7 . . ? C2 C3 C11 121.5(5) . . ? C2 C3 C4 118.4(5) . . ? C11 C3 C4 120.2(5) . . ? C5 C4 C3 121.6(5) . . ? C5 C4 H4A 119.2 . . ? C3 C4 H4A 119.2 . . ? C4 C5 N1 120.9(5) . . ? C4 C5 C6 126.0(5) . . ? N1 C5 C6 113.0(4) . . ? N2 C6 C7 119.4(5) . . ? N2 C6 C5 115.5(4) . . ? C7 C6 C5 125.0(5) . . ? C6 C7 C8 119.7(5) . . ? C6 C7 H7A 120.2 . . ? C8 C7 H7A 120.2 . . ? C9 C8 C7 118.1(5) . . ? C9 C8 C12 123.2(5) . . ? C7 C8 C12 118.6(5) . . ? C8 C9 C10 121.4(5) . . ? C8 C9 H9A 119.3 . . ? C10 C9 H9A 119.3 . . ? N2 C10 C9 121.3(4) . . ? N2 C10 H10E 119.3 . . ? C9 C10 H10E 119.3 . . ? O2 C11 O1 122.6(4) . . ? O2 C11 C3 120.3(4) . . ? O1 C11 C3 116.9(5) . . ? O1 C11 La1 82.6(2) . 2_666 ? C3 C11 La1 160.4(4) . 2_666 ? O4 C12 O3 126.0(5) . . ? O4 C12 C8 116.2(4) . . ? O3 C12 C8 117.8(5) . . ? C14 C13 N3 120.7(5) . . ? C14 C13 H13E 119.6 . . ? N3 C13 H13E 119.6 . . ? C13 C14 C15 120.9(5) . . ? C13 C14 H14E 119.5 . . ? C15 C14 H14E 119.5 . . ? C16 C15 C14 121.0(5) . . ? C16 C15 C23 118.3(5) . . ? C14 C15 C23 120.6(5) . . ? C15 C16 C17 116.3(6) . . ? C15 C16 H16E 121.8 . . ? C17 C16 H16E 121.8 . . ? N3 C17 C16 123.9(5) . . ? N3 C17 C18 114.5(4) . . ? C16 C17 C18 121.5(5) . . ? C19 C18 N4 119.7(4) . . ? C19 C18 C17 126.7(5) . . ? N4 C18 C17 113.1(4) . . ? C20 C19 C18 121.0(5) . . ? C20 C19 H19E 119.5 . . ? C18 C19 H19E 119.5 . . ? C21 C20 C19 119.4(5) . . ? C21 C20 C24 122.3(5) . . ? C19 C20 C24 117.6(5) . . ? C20 C21 C22 117.5(5) . . ? C20 C21 H21D 121.3 . . ? C22 C21 H21D 121.3 . . ? N4 C22 C21 129.6(5) . . ? N4 C22 H22C 115.2 . . ? C21 C22 H22C 115.2 . . ? O6 C23 O5 123.3(5) . . ? O6 C23 C15 116.3(5) . . ? O5 C23 C15 120.3(5) . . ? O7 C24 O8 123.0(4) . . ? O7 C24 C20 120.9(5) . . ? O8 C24 C20 116.1(4) . . ? N5 C25 C26 121.7(5) . . ? N5 C25 H25E 119.1 . . ? C26 C25 H25E 119.1 . . ? C27 C26 C25 118.7(6) . . ? C27 C26 H26A 120.6 . . ? C25 C26 H26A 120.6 . . ? C26 C27 C28 120.9(5) . . ? C26 C27 C35 123.5(5) . . ? C28 C27 C35 115.6(5) . . ? C29 C28 C27 115.6(5) . . ? C29 C28 H28A 122.2 . . ? C27 C28 H28A 122.2 . . ? C28 C29 N5 122.6(4) . . ? C28 C29 C30 123.1(5) . . ? N5 C29 C30 114.1(4) . . ? C31 C30 N6 120.7(4) . . ? C31 C30 C29 125.0(5) . . ? N6 C30 C29 114.3(4) . . ? C30 C31 C32 119.0(5) . . ? C30 C31 H31A 120.5 . . ? C32 C31 H31A 120.5 . . ? C33 C32 C31 117.8(5) . . ? C33 C32 C36 118.3(5) . . ? C31 C32 C36 123.6(5) . . ? C34 C33 C32 122.4(5) . . ? C34 C33 H33A 118.8 . . ? C32 C33 H33A 118.8 . . ? C33 C34 N6 120.0(5) . . ? C33 C34 H34A 120.0 . . ? N6 C34 H34A 120.0 . . ? O9 C35 O10 123.1(5) . . ? O9 C35 C27 116.6(5) . . ? O10 C35 C27 120.2(5) . . ? O12 C36 O11 123.8(4) . . ? O12 C36 C32 122.8(5) . . ? O11 C36 C32 112.6(4) . . ? N1 Co1 N2 85.5(2) . . ? N1 Co1 N4 91.44(19) . . ? N2 Co1 N4 84.8(2) . . ? N1 Co1 N3 175.76(19) . . ? N2 Co1 N3 91.76(18) . . ? N4 Co1 N3 85.07(18) . . ? N1 Co1 N5 96.2(2) . . ? N2 Co1 N5 178.29(19) . . ? N4 Co1 N5 95.2(2) . . ? N3 Co1 N5 86.54(18) . . ? N1 Co1 N6 90.28(18) . . ? N2 Co1 N6 96.53(19) . . ? N4 Co1 N6 177.88(19) . . ? N3 Co1 N6 93.26(17) . . ? N5 Co1 N6 83.33(18) . . ? O12 La1 O10 83.29(14) 2_676 2_776 ? O12 La1 O1 74.98(13) 2_676 . ? O10 La1 O1 86.05(14) 2_776 . ? O12 La1 O2 79.26(14) 2_676 2_666 ? O10 La1 O2 143.22(13) 2_776 2_666 ? O1 La1 O2 119.58(14) . 2_666 ? O12 La1 O2W 138.43(14) 2_676 . ? O10 La1 O2W 100.75(14) 2_776 . ? O1 La1 O2W 146.19(14) . . ? O2 La1 O2W 73.16(15) 2_666 . ? O12 La1 O3W 143.45(14) 2_676 . ? O10 La1 O3W 72.09(13) 2_776 . ? O1 La1 O3W 76.72(14) . . ? O2 La1 O3W 135.70(14) 2_666 . ? O2W La1 O3W 74.12(15) . . ? O12 La1 O11 122.06(14) 2_676 1_545 ? O10 La1 O11 140.29(13) 2_776 1_545 ? O1 La1 O11 73.85(14) . 1_545 ? O2 La1 O11 75.63(13) 2_666 1_545 ? O2W La1 O11 80.41(14) . 1_545 ? O3W La1 O11 70.15(14) . 1_545 ? O12 La1 O1W 73.62(13) 2_676 . ? O10 La1 O1W 69.99(13) 2_776 . ? O1 La1 O1W 142.23(13) . . ? O2 La1 O1W 74.10(13) 2_666 . ? O2W La1 O1W 69.31(14) . . ? O3W La1 O1W 119.85(14) . . ? O11 La1 O1W 142.04(12) 1_545 . ? O12 La1 C11 69.86(10) 2_676 2_666 ? O10 La1 C11 150.14(10) 2_776 2_666 ? O1 La1 C11 98.91(11) . 2_666 ? O2 La1 C11 20.74(10) 2_666 2_666 ? O2W La1 C11 91.41(11) . 2_666 ? O3W La1 C11 137.76(10) . 2_666 ? O11 La1 C11 68.36(10) 1_545 2_666 ? O1W La1 C11 89.51(10) . 2_666 ? O5 La2 O4 77.88(13) 1_445 2_565 ? O5 La2 O7 144.08(14) 1_445 2_665 ? O4 La2 O7 72.60(12) 2_565 2_665 ? O5 La2 O5W 110.39(14) 1_445 . ? O4 La2 O5W 142.52(15) 2_565 . ? O7 La2 O5W 82.85(14) 2_665 . ? O5 La2 O3 138.16(14) 1_445 . ? O4 La2 O3 119.87(13) 2_565 . ? O7 La2 O3 75.89(13) 2_665 . ? O5W La2 O3 79.16(14) . . ? O5 La2 O8 71.66(13) 1_445 1_455 ? O4 La2 O8 77.69(14) 2_565 1_455 ? O7 La2 O8 119.94(12) 2_665 1_455 ? O5W La2 O8 139.77(15) . 1_455 ? O3 La2 O8 75.79(13) . 1_455 ? O5 La2 O6W 75.90(14) 1_445 . ? O4 La2 O6W 70.23(14) 2_565 . ? O7 La2 O6W 75.17(13) 2_665 . ? O5W La2 O6W 76.46(15) . . ? O3 La2 O6W 144.02(13) . . ? O8 La2 O6W 138.20(14) 1_455 . ? O5 La2 O4W 69.52(14) 1_445 . ? O4 La2 O4W 142.22(14) 2_565 . ? O7 La2 O4W 144.32(14) 2_665 . ? O5W La2 O4W 69.59(14) . . ? O3 La2 O4W 77.00(13) . . ? O8 La2 O4W 74.40(13) 1_455 . ? O6W La2 O4W 117.53(14) . . ? C5 N1 C1 118.9(3) . . ? C5 N1 Co1 113.4(3) . . ? C1 N1 Co1 127.7(3) . . ? C6 N2 C10 119.8(4) . . ? C6 N2 Co1 110.3(3) . . ? C10 N2 Co1 128.1(3) . . ? C17 N3 C13 117.1(3) . . ? C17 N3 Co1 114.2(3) . . ? C13 N3 Co1 128.4(3) . . ? C22 N4 C18 112.7(3) . . ? C22 N4 Co1 135.0(3) . . ? C18 N4 Co1 112.3(3) . . ? C25 N5 C29 120.1(3) . . ? C25 N5 Co1 125.7(3) . . ? C29 N5 Co1 113.9(3) . . ? C34 N6 C30 119.9(3) . . ? C34 N6 Co1 126.6(3) . . ? C30 N6 Co1 113.5(2) . . ? C11 O1 La1 178.4(3) . . ? C11 O2 La1 119.2(2) . 2_666 ? C12 O3 La2 141.4(3) . . ? C12 O4 La2 144.6(3) . 2_565 ? C23 O5 La2 137.9(3) . 1_665 ? C24 O7 La2 178.2(3) . 2_665 ? C24 O8 La2 116.4(2) . 1_655 ? C35 O10 La1 145.1(3) . 2_776 ? C36 O11 La1 141.3(2) . 1_565 ? C36 O12 La1 144.8(3) . 2_676 ? La1 O1W H1X 110.4 . . ? La1 O1W H1Y 109.7 . . ? H1X O1W H1Y 108.2 . . ? La1 O2W H2X 110.9 . . ? La1 O2W H2Y 109.0 . . ? H2X O2W H2Y 108.5 . . ? La1 O3W H3X 108.1 . . ? La1 O3W H3Y 110.6 . . ? H3X O3W H3Y 109.8 . . ? La2 O4W H4X 109.8 . . ? La2 O4W H4Y 110.6 . . ? H4X O4W H4Y 108.4 . . ? La2 O5W H5X 108.1 . . ? La2 O5W H5Y 109.5 . . ? H5X O5W H5Y 110.8 . . ? La2 O6W H6X 107.7 . . ? La2 O6W H6Y 121.2 . . ? H6X O6W H6Y 103.4 . . ? O73 N7 O71 121.2(5) . . ? O73 N7 O72 117.9(5) . . ? O71 N7 O72 120.9(5) . . ? O82 N8 O83 121.6(6) . . ? O82 N8 O81 115.5(5) . . ? O83 N8 O81 122.6(6) . . ? O91 N9 O92 121.1(5) . . ? O91 N9 O93 119.9(5) . . ? O92 N9 O93 119.0(5) . . ? H7X O7W H7Y 106.1 . . ? H8X O8W H8Y 108.9 . . ? H9X O9W H9Y 109.2 . . ? H10X O10W H10Y 109.7 . . ? H11X O11W H11Y 109.9 . . ? H12X O12W H12Y 109.2 . . ? H13X O13W H13Y 110.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 5.0(8) . . . . ? C1 C2 C3 C11 175.7(5) . . . . ? C1 C2 C3 C4 -5.1(8) . . . . ? C2 C3 C4 C5 1.4(8) . . . . ? C11 C3 C4 C5 -179.3(5) . . . . ? C3 C4 C5 N1 3.1(7) . . . . ? C3 C4 C5 C6 179.7(5) . . . . ? C4 C5 C6 N2 170.5(5) . . . . ? N1 C5 C6 N2 -12.7(6) . . . . ? C4 C5 C6 C7 -7.4(9) . . . . ? N1 C5 C6 C7 169.4(5) . . . . ? N2 C6 C7 C8 0.2(8) . . . . ? C5 C6 C7 C8 178.0(5) . . . . ? C6 C7 C8 C9 -3.9(8) . . . . ? C6 C7 C8 C12 -179.9(5) . . . . ? C7 C8 C9 C10 6.7(9) . . . . ? C12 C8 C9 C10 -177.4(5) . . . . ? C8 C9 C10 N2 -6.2(8) . . . . ? C2 C3 C11 O2 156.2(5) . . . . ? C4 C3 C11 O2 -23.0(7) . . . . ? C2 C3 C11 O1 -19.0(7) . . . . ? C4 C3 C11 O1 161.8(4) . . . . ? C2 C3 C11 La1 155.9(9) . . . 2_666 ? C4 C3 C11 La1 -23.3(13) . . . 2_666 ? C9 C8 C12 O4 -6.1(9) . . . . ? C7 C8 C12 O4 169.7(5) . . . . ? C9 C8 C12 O3 176.2(6) . . . . ? C7 C8 C12 O3 -8.0(8) . . . . ? N3 C13 C14 C15 2.6(8) . . . . ? C13 C14 C15 C16 -2.3(8) . . . . ? C13 C14 C15 C23 -178.3(5) . . . . ? C14 C15 C16 C17 0.2(8) . . . . ? C23 C15 C16 C17 176.3(5) . . . . ? C15 C16 C17 N3 1.5(7) . . . . ? C15 C16 C17 C18 178.6(5) . . . . ? N3 C17 C18 C19 178.7(5) . . . . ? C16 C17 C18 C19 1.3(9) . . . . ? N3 C17 C18 N4 -10.1(6) . . . . ? C16 C17 C18 N4 172.5(4) . . . . ? N4 C18 C19 C20 1.1(8) . . . . ? C17 C18 C19 C20 171.8(6) . . . . ? C18 C19 C20 C21 -3.7(9) . . . . ? C18 C19 C20 C24 -174.4(5) . . . . ? C19 C20 C21 C22 3.0(8) . . . . ? C24 C20 C21 C22 173.2(5) . . . . ? C20 C21 C22 N4 0.4(9) . . . . ? C16 C15 C23 O6 25.2(8) . . . . ? C14 C15 C23 O6 -158.6(5) . . . . ? C16 C15 C23 O5 -152.6(5) . . . . ? C14 C15 C23 O5 23.5(8) . . . . ? C21 C20 C24 O7 -179.4(5) . . . . ? C19 C20 C24 O7 -9.0(8) . . . . ? C21 C20 C24 O8 -3.0(8) . . . . ? C19 C20 C24 O8 167.4(5) . . . . ? N5 C25 C26 C27 -6.2(8) . . . . ? C25 C26 C27 C28 6.8(9) . . . . ? C25 C26 C27 C35 -171.2(5) . . . . ? C26 C27 C28 C29 -4.9(8) . . . . ? C35 C27 C28 C29 173.2(5) . . . . ? C27 C28 C29 N5 2.4(7) . . . . ? C27 C28 C29 C30 175.6(5) . . . . ? C28 C29 C30 C31 -1.8(9) . . . . ? N5 C29 C30 C31 172.0(5) . . . . ? C28 C29 C30 N6 177.7(4) . . . . ? N5 C29 C30 N6 -8.6(6) . . . . ? N6 C30 C31 C32 1.7(8) . . . . ? C29 C30 C31 C32 -178.9(5) . . . . ? C30 C31 C32 C33 -5.8(8) . . . . ? C30 C31 C32 C36 179.4(5) . . . . ? C31 C32 C33 C34 6.5(8) . . . . ? C36 C32 C33 C34 -178.5(5) . . . . ? C32 C33 C34 N6 -2.7(8) . . . . ? C26 C27 C35 O9 -18.6(9) . . . . ? C28 C27 C35 O9 163.3(5) . . . . ? C26 C27 C35 O10 164.6(5) . . . . ? C28 C27 C35 O10 -13.5(8) . . . . ? C33 C32 C36 O12 -14.0(8) . . . . ? C31 C32 C36 O12 160.7(5) . . . . ? C33 C32 C36 O11 176.3(4) . . . . ? C31 C32 C36 O11 -9.0(8) . . . . ? C4 C5 N1 C1 -3.4(6) . . . . ? C6 C5 N1 C1 179.7(4) . . . . ? C4 C5 N1 Co1 178.7(4) . . . . ? C6 C5 N1 Co1 1.7(5) . . . . ? C2 C1 N1 C5 -0.7(7) . . . . ? C2 C1 N1 Co1 176.9(4) . . . . ? N2 Co1 N1 C5 5.8(3) . . . . ? N4 Co1 N1 C5 -78.9(3) . . . . ? N5 Co1 N1 C5 -174.4(3) . . . . ? N6 Co1 N1 C5 102.3(3) . . . . ? N2 Co1 N1 C1 -171.9(4) . . . . ? N4 Co1 N1 C1 103.4(4) . . . . ? N5 Co1 N1 C1 7.9(4) . . . . ? N6 Co1 N1 C1 -75.4(4) . . . . ? C7 C6 N2 C10 0.5(6) . . . . ? C5 C6 N2 C10 -177.5(4) . . . . ? C7 C6 N2 Co1 -165.2(4) . . . . ? C5 C6 N2 Co1 16.8(5) . . . . ? C9 C10 N2 C6 2.2(6) . . . . ? C9 C10 N2 Co1 165.2(4) . . . . ? N1 Co1 N2 C6 -12.6(3) . . . . ? N4 Co1 N2 C6 79.2(3) . . . . ? N3 Co1 N2 C6 164.1(3) . . . . ? N6 Co1 N2 C6 -102.4(3) . . . . ? N1 Co1 N2 C10 -176.9(4) . . . . ? N4 Co1 N2 C10 -85.0(4) . . . . ? N3 Co1 N2 C10 -0.2(4) . . . . ? N6 Co1 N2 C10 93.3(4) . . . . ? C16 C17 N3 C13 -1.1(6) . . . . ? C18 C17 N3 C13 -178.5(4) . . . . ? C16 C17 N3 Co1 -175.6(4) . . . . ? C18 C17 N3 Co1 7.1(5) . . . . ? C14 C13 N3 C17 -1.0(7) . . . . ? C14 C13 N3 Co1 172.5(4) . . . . ? N2 Co1 N3 C17 -86.7(3) . . . . ? N4 Co1 N3 C17 -2.0(3) . . . . ? N5 Co1 N3 C17 93.6(3) . . . . ? N6 Co1 N3 C17 176.7(3) . . . . ? N2 Co1 N3 C13 99.7(3) . . . . ? N4 Co1 N3 C13 -175.6(4) . . . . ? N5 Co1 N3 C13 -80.1(3) . . . . ? N6 Co1 N3 C13 3.0(3) . . . . ? C21 C22 N4 C18 -2.8(7) . . . . ? C21 C22 N4 Co1 179.5(4) . . . . ? C19 C18 N4 C22 1.9(6) . . . . ? C17 C18 N4 C22 -170.0(4) . . . . ? C19 C18 N4 Co1 -179.8(4) . . . . ? C17 C18 N4 Co1 8.2(5) . . . . ? N1 Co1 N4 C22 -8.4(5) . . . . ? N2 Co1 N4 C22 -93.7(5) . . . . ? N3 Co1 N4 C22 174.0(5) . . . . ? N5 Co1 N4 C22 88.0(5) . . . . ? N1 Co1 N4 C18 173.9(3) . . . . ? N2 Co1 N4 C18 88.6(3) . . . . ? N3 Co1 N4 C18 -3.6(3) . . . . ? N5 Co1 N4 C18 -89.7(3) . . . . ? C26 C25 N5 C29 3.7(6) . . . . ? C26 C25 N5 Co1 176.8(4) . . . . ? C28 C29 N5 C25 -1.9(6) . . . . ? C30 C29 N5 C25 -175.6(4) . . . . ? C28 C29 N5 Co1 -175.7(4) . . . . ? C30 C29 N5 Co1 10.5(5) . . . . ? N1 Co1 N5 C25 89.8(4) . . . . ? N4 Co1 N5 C25 -2.2(4) . . . . ? N3 Co1 N5 C25 -87.0(4) . . . . ? N6 Co1 N5 C25 179.3(4) . . . . ? N1 Co1 N5 C29 -96.8(3) . . . . ? N4 Co1 N5 C29 171.2(3) . . . . ? N3 Co1 N5 C29 86.5(3) . . . . ? N6 Co1 N5 C29 -7.2(3) . . . . ? C33 C34 N6 C30 -1.8(6) . . . . ? C33 C34 N6 Co1 178.4(3) . . . . ? C31 C30 N6 C34 2.3(7) . . . . ? C29 C30 N6 C34 -177.2(4) . . . . ? C31 C30 N6 Co1 -177.9(4) . . . . ? C29 C30 N6 Co1 2.6(5) . . . . ? N1 Co1 N6 C34 -81.6(3) . . . . ? N2 Co1 N6 C34 4.0(3) . . . . ? N3 Co1 N6 C34 96.1(3) . . . . ? N5 Co1 N6 C34 -177.8(3) . . . . ? N1 Co1 N6 C30 98.6(3) . . . . ? N2 Co1 N6 C30 -175.9(2) . . . . ? N3 Co1 N6 C30 -83.7(3) . . . . ? N5 Co1 N6 C30 2.4(2) . . . . ? O1 C11 O2 La1 -4.9(6) . . . 2_666 ? C3 C11 O2 La1 -179.8(3) . . . 2_666 ? O4 C12 O3 La2 21.9(10) . . . . ? C8 C12 O3 La2 -160.6(3) . . . . ? O5 La2 O3 C12 -144.6(5) 1_445 . . . ? O4 La2 O3 C12 -38.4(5) 2_565 . . . ? O7 La2 O3 C12 21.6(5) 2_665 . . . ? O5W La2 O3 C12 106.9(5) . . . . ? O8 La2 O3 C12 -104.9(5) 1_455 . . . ? O6W La2 O3 C12 58.9(5) . . . . ? O4W La2 O3 C12 178.2(5) . . . . ? O3 C12 O4 La2 18.7(11) . . . 2_565 ? C8 C12 O4 La2 -158.8(4) . . . 2_565 ? O6 C23 O5 La2 -16.4(8) . . . 1_665 ? C15 C23 O5 La2 161.3(3) . . . 1_665 ? O7 C24 O8 La2 8.9(5) . . . 1_655 ? C20 C24 O8 La2 -167.5(3) . . . 1_655 ? O9 C35 O10 La1 44.7(8) . . . 2_776 ? C27 C35 O10 La1 -138.7(4) . . . 2_776 ? O12 C36 O11 La1 -2.7(9) . . . 1_565 ? C32 C36 O11 La1 166.9(3) . . . 1_565 ? O11 C36 O12 La1 -34.9(9) . . . 2_676 ? C32 C36 O12 La1 156.5(3) . . . 2_676 ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 0.763 _refine_diff_density_min -0.858 _refine_diff_density_rms 0.091 # Attachment '4.cif' data_4 _database_code_depnum_ccdc_archive 'CCDC 783950' #TrackingRef '4.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H74 Co2 N18 O61 Sm4' _chemical_formula_weight 2886.75 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.2397(8) _cell_length_b 12.4964(9) _cell_length_c 22.3020(16) _cell_angle_alpha 102.1140(10) _cell_angle_beta 103.410(2) _cell_angle_gamma 95.5970(10) _cell_volume 2943.8(4) _cell_formula_units_Z 1 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 1642 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 20.59 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.628 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1422 _exptl_absorpt_coefficient_mu 2.338 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5816 _exptl_absorpt_correction_T_max 0.6521 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16397 _diffrn_reflns_av_R_equivalents 0.0210 _diffrn_reflns_av_sigmaI/netI 0.0499 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11364 _reflns_number_gt 8146 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.55P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11364 _refine_ls_number_parameters 739 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0572 _refine_ls_R_factor_gt 0.0373 _refine_ls_wR_factor_ref 0.0897 _refine_ls_wR_factor_gt 0.0850 _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_restrained_S_all 1.004 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6990(4) 0.8268(4) 0.3710(2) 0.0425(10) Uani 1 1 d . . . H1A H 0.7756 0.8717 0.3885 0.051 Uiso 1 1 calc R . . C2 C 0.6520(5) 0.7595(4) 0.4082(2) 0.0519(12) Uani 1 1 d . . . H2A H 0.6944 0.7659 0.4502 0.062 Uiso 1 1 calc R . . C3 C 0.5465(4) 0.6875(3) 0.38188(19) 0.0358(9) Uani 1 1 d . . . C4 C 0.4793(4) 0.6893(3) 0.31740(18) 0.0371(9) Uani 1 1 d . . . H4A H 0.4055 0.6412 0.2977 0.045 Uiso 1 1 calc R . . C5 C 0.5226(4) 0.7593(3) 0.28625(19) 0.0369(9) Uani 1 1 d . . . C6 C 0.4661(4) 0.7685(3) 0.22139(19) 0.0402(10) Uani 1 1 d . . . C7 C 0.3603(4) 0.6932(4) 0.1793(2) 0.0410(10) Uani 1 1 d . . . H7A H 0.3268 0.6334 0.1920 0.049 Uiso 1 1 calc R . . C8 C 0.3070(4) 0.7100(4) 0.1185(2) 0.0371(9) Uani 1 1 d . . . C9 C 0.3567(4) 0.8005(4) 0.1049(2) 0.0421(10) Uani 1 1 d . . . H9A H 0.3184 0.8186 0.0675 0.050 Uiso 1 1 calc R . . C10 C 0.4624(4) 0.8685(4) 0.1440(2) 0.0378(9) Uani 1 1 d . . . H10E H 0.4982 0.9260 0.1303 0.045 Uiso 1 1 calc R . . C11 C 0.4950(4) 0.6077(3) 0.41475(19) 0.0341(8) Uani 1 1 d . . . C12 C 0.1946(4) 0.6314(4) 0.0751(2) 0.0503(12) Uani 1 1 d . . . C13 C 0.7168(4) 1.1080(3) 0.1971(2) 0.0374(9) Uani 1 1 d . . . H13E H 0.6812 1.1509 0.2254 0.045 Uiso 1 1 calc R . . C14 C 0.7622(4) 1.1524(4) 0.15716(19) 0.0381(9) Uani 1 1 d . . . H14E H 0.7614 1.2274 0.1592 0.046 Uiso 1 1 calc R . . C15 C 0.8125(4) 1.0898(3) 0.1111(2) 0.0400(9) Uani 1 1 d . . . C16 C 0.8173(4) 0.9805(4) 0.1096(2) 0.0411(10) Uani 1 1 d . . . H16E H 0.8489 0.9370 0.0795 0.049 Uiso 1 1 calc R . . C17 C 0.7733(4) 0.9349(3) 0.1544(2) 0.0381(9) Uani 1 1 d . . . C18 C 0.7706(4) 0.8179(3) 0.1562(2) 0.0395(9) Uani 1 1 d . . . C19 C 0.8164(4) 0.7396(4) 0.1150(2) 0.0419(10) Uani 1 1 d . . . H19E H 0.8426 0.7583 0.0814 0.050 Uiso 1 1 calc R . . C20 C 0.8216(4) 0.6353(4) 0.1255(2) 0.0411(10) Uani 1 1 d . . . C21 C 0.7938(4) 0.6103(3) 0.1772(2) 0.0401(10) Uani 1 1 d . . . H21D H 0.8022 0.5420 0.1868 0.048 Uiso 1 1 calc R . . C22 C 0.7519(4) 0.6934(3) 0.21525(19) 0.0369(9) Uani 1 1 d . . . H22C H 0.7322 0.6747 0.2504 0.044 Uiso 1 1 calc R . . C23 C 0.8668(4) 1.1429(4) 0.0682(2) 0.0468(11) Uani 1 1 d . . . C24 C 0.8783(4) 0.5605(3) 0.08440(18) 0.0346(9) Uani 1 1 d . . . C25 C 0.9522(4) 0.9367(3) 0.3083(2) 0.0354(9) Uani 1 1 d . . . H25E H 0.9489 0.8690 0.2804 0.042 Uiso 1 1 calc R . . C26 C 1.0656(4) 0.9928(4) 0.3469(2) 0.0433(10) Uani 1 1 d . . . H26A H 1.1367 0.9599 0.3487 0.052 Uiso 1 1 calc R . . C27 C 1.0709(4) 1.0969(4) 0.3819(2) 0.0420(10) Uani 1 1 d . . . C28 C 0.9562(4) 1.1455(4) 0.38622(19) 0.0367(9) Uani 1 1 d . . . H28A H 0.9582 1.2142 0.4128 0.044 Uiso 1 1 calc R . . C29 C 0.8470(4) 1.0820(3) 0.3483(2) 0.0364(9) Uani 1 1 d . . . C30 C 0.7242(4) 1.1145(4) 0.35023(19) 0.0398(10) Uani 1 1 d . . . C31 C 0.7017(4) 1.2021(4) 0.3891(2) 0.0416(10) Uani 1 1 d . . . H31A H 0.7676 1.2498 0.4189 0.050 Uiso 1 1 calc R . . C32 C 0.5775(4) 1.2248(3) 0.38592(18) 0.0345(8) Uani 1 1 d . . . C33 C 0.4826(4) 1.1533(4) 0.3390(2) 0.0422(10) Uani 1 1 d . . . H33A H 0.4018 1.1677 0.3345 0.051 Uiso 1 1 calc R . . C34 C 0.5045(4) 1.0625(4) 0.2993(2) 0.0437(10) Uani 1 1 d . . . H34A H 0.4394 1.0154 0.2686 0.052 Uiso 1 1 calc R . . C35 C 1.1926(4) 1.1710(4) 0.4176(2) 0.0441(10) Uani 1 1 d . . . C36 C 0.5423(4) 1.3208(4) 0.4280(2) 0.0451(11) Uani 1 1 d . . . Co1 Co 0.67802(5) 0.91368(4) 0.25714(3) 0.03454(12) Uani 1 1 d . . . N1 N 0.6329(4) 0.8266(3) 0.30963(16) 0.0405(8) Uani 1 1 d . . . N2 N 0.5157(3) 0.8528(3) 0.20256(17) 0.0379(8) Uani 1 1 d . . . N3 N 0.7218(3) 0.9925(3) 0.19720(16) 0.0346(7) Uani 1 1 d . . . N4 N 0.7357(3) 0.7930(3) 0.20992(17) 0.0402(8) Uani 1 1 d . . . N5 N 0.8446(3) 0.9791(3) 0.31040(16) 0.0384(8) Uani 1 1 d . . . N6 N 0.6237(3) 1.0416(3) 0.30531(15) 0.0313(7) Uani 1 1 d . . . N7 N 0.1385(4) 0.9639(3) 0.20082(19) 0.0489(10) Uani 1 1 d . . . N8 N 0.8762(4) 0.3953(4) 0.2908(2) 0.0551(11) Uani 1 1 d . . . N9 N 0.7879(4) 0.1507(4) 0.53857(19) 0.0482(9) Uani 1 1 d . . . O1 O 0.5703(3) 0.5899(3) 0.46191(13) 0.0396(7) Uani 1 1 d . . . O2 O 0.3804(3) 0.5679(2) 0.39940(14) 0.0419(7) Uani 1 1 d . . . O3 O 0.1607(3) 0.5489(2) 0.09138(14) 0.0393(6) Uani 1 1 d . . . O4 O 0.1444(3) 0.6594(3) 0.02854(14) 0.0435(7) Uani 1 1 d . . . O5 O 0.9084(3) 1.2449(2) 0.08176(14) 0.0404(7) Uani 1 1 d . . . O6 O 0.8714(3) 1.0764(3) 0.01641(15) 0.0516(9) Uani 1 1 d . . . O7 O 0.9047(3) 0.5843(2) 0.03698(13) 0.0399(7) Uani 1 1 d . . . O8 O 0.9089(3) 0.4729(2) 0.10363(14) 0.0399(7) Uani 1 1 d . . . O9 O 1.2866(3) 1.1260(3) 0.42873(14) 0.0425(7) Uani 1 1 d . . . O10 O 1.1951(3) 1.2735(2) 0.43871(14) 0.0378(6) Uani 1 1 d . . . O11 O 0.6364(3) 1.3767(2) 0.47075(14) 0.0396(7) Uani 1 1 d . . . O12 O 0.4443(3) 1.3533(2) 0.41319(13) 0.0404(7) Uani 1 1 d . . . O71 O 0.0978(3) 1.0517(3) 0.20283(16) 0.0530(9) Uani 1 1 d . . . O72 O 0.0906(3) 0.8828(3) 0.15580(17) 0.0596(9) Uani 1 1 d . . . O73 O 0.2248(3) 0.9541(3) 0.24208(15) 0.0464(7) Uani 1 1 d . . . O81 O 0.9619(3) 0.3765(3) 0.26503(15) 0.0533(9) Uani 1 1 d . . . O82 O 0.7880(3) 0.4287(3) 0.26147(14) 0.0466(8) Uani 1 1 d . . . O83 O 0.8744(3) 0.3712(3) 0.34147(16) 0.0518(8) Uani 1 1 d . . . O91 O 0.6828(3) 0.1033(3) 0.52279(16) 0.0537(9) Uani 1 1 d . . . O92 O 0.8108(3) 0.2519(3) 0.56228(15) 0.0435(7) Uani 1 1 d . . . O93 O 0.8761(3) 0.1015(3) 0.53161(14) 0.0471(7) Uani 1 1 d . . . O1W O 0.7982(3) 0.6335(3) 0.66243(14) 0.0449(7) Uani 1 1 d . . . H1X H 0.7423 0.6745 0.6816 0.054 Uiso 1 1 d R . . H1Y H 0.8733 0.6824 0.6669 0.054 Uiso 1 1 d R . . O2W O 0.8682(3) 0.4601(3) 0.58543(14) 0.0431(7) Uani 1 1 d . . . H2X H 0.8390 0.3997 0.6018 0.052 Uiso 1 1 d R . . H2Y H 0.9311 0.5115 0.6186 0.052 Uiso 1 1 d R . . O3W O 0.8267(3) 0.5459(3) 0.47363(15) 0.0469(8) Uani 1 1 d . . . H3X H 0.8820 0.6149 0.4838 0.056 Uiso 1 1 d R . . H3Y H 0.7739 0.5337 0.4312 0.056 Uiso 1 1 d R . . O4W O 0.1195(3) 0.3719(3) 0.16284(14) 0.0457(7) Uani 1 1 d . . . H4X H 0.0510 0.3564 0.1807 0.055 Uiso 1 1 d R . . H4Y H 0.1657 0.4440 0.1853 0.055 Uiso 1 1 d R . . O5W O 0.2458(3) 0.3224(3) 0.06944(16) 0.0466(7) Uani 1 1 d . . . H5X H 0.2562 0.2759 0.0312 0.056 Uiso 1 1 d R . . H5Y H 0.3053 0.3893 0.0820 0.056 Uiso 1 1 d R . . O6W O 0.0206(3) 0.1898(3) -0.02577(16) 0.0468(7) Uani 1 1 d . . . H6X H -0.0186 0.1993 -0.0657 0.056 Uiso 1 1 d R . . H6Y H -0.0176 0.1380 -0.0231 0.056 Uiso 1 1 d R . . O7W O 0.1275(7) 0.5168(6) 0.2755(3) 0.0577(18) Uani 0.50 1 d P . . H7X H 0.1274 0.5864 0.2871 0.069 Uiso 0.50 1 d PR . . H7Y H 0.1925 0.5026 0.2994 0.069 Uiso 0.50 1 d PR . . O8W O 0.6437(6) 0.6488(5) 0.7550(3) 0.0468(15) Uani 0.50 1 d P . . H8X H 0.5969 0.6160 0.7730 0.056 Uiso 0.50 1 d PR . . H8Y H 0.6632 0.7172 0.7743 0.056 Uiso 0.50 1 d PR . . O9W O 0.0956(6) 0.7152(6) 0.2189(3) 0.0548(17) Uani 0.50 1 d P . . H9X H 0.0173 0.7131 0.2052 0.066 Uiso 0.50 1 d PR . . H9Y H 0.1299 0.7824 0.2352 0.066 Uiso 0.50 1 d PR . . O10W O 0.9142(7) 0.6235(6) 0.3827(3) 0.0566(18) Uani 0.50 1 d P . . H10X H 0.8516 0.5940 0.3514 0.068 Uiso 0.50 1 d PR . . H10Y H 0.9167 0.6937 0.3917 0.068 Uiso 0.50 1 d PR . . O11W O 0.5058(7) 0.5155(5) 0.9165(3) 0.0503(16) Uani 0.50 1 d P . . H11X H 0.4603 0.4750 0.8813 0.060 Uiso 0.50 1 d PR . . H11Y H 0.5449 0.4747 0.9382 0.060 Uiso 0.50 1 d PR . . O12W O 0.3557(6) 0.6902(6) 0.9542(3) 0.0522(16) Uani 0.50 1 d P . . H12X H 0.3964 0.7340 0.9894 0.063 Uiso 0.50 1 d PR . . H12Y H 0.2872 0.6606 0.9584 0.063 Uiso 0.50 1 d PR . . O13W O 0.3967(7) 0.1572(6) 0.0745(4) 0.0617(19) Uani 0.50 1 d P . . H13X H 0.4085 0.1625 0.0387 0.074 Uiso 0.50 1 d PR . . H13Y H 0.4347 0.1065 0.0871 0.074 Uiso 0.50 1 d PR . . Sm1 Sm 0.69867(2) 0.553414(17) 0.548779(10) 0.03444(6) Uani 1 1 d . . . Sm2 Sm 0.04029(2) 0.368468(18) 0.050589(10) 0.03731(7) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.038(2) 0.038(2) 0.049(2) 0.027(2) -0.0077(19) 0.0037(18) C2 0.070(3) 0.041(3) 0.042(2) 0.014(2) 0.010(2) -0.005(2) C3 0.034(2) 0.040(2) 0.039(2) 0.0162(18) 0.0108(17) 0.0158(17) C4 0.044(2) 0.036(2) 0.031(2) 0.0093(17) 0.0072(17) 0.0095(18) C5 0.046(2) 0.035(2) 0.035(2) 0.0101(17) 0.0165(18) 0.0103(18) C6 0.051(3) 0.035(2) 0.036(2) 0.0088(17) 0.0208(19) -0.0103(19) C7 0.035(2) 0.045(2) 0.049(2) 0.022(2) 0.0133(18) 0.0058(18) C8 0.036(2) 0.041(2) 0.039(2) 0.0132(18) 0.0150(17) 0.0074(18) C9 0.046(2) 0.046(3) 0.040(2) 0.021(2) 0.0133(19) 0.007(2) C10 0.041(2) 0.040(2) 0.046(2) 0.0219(19) 0.0248(19) 0.0111(18) C11 0.045(2) 0.0279(19) 0.034(2) 0.0093(15) 0.0167(17) 0.0071(16) C12 0.044(3) 0.048(3) 0.052(3) 0.013(2) 0.008(2) -0.017(2) C13 0.035(2) 0.034(2) 0.054(2) 0.0179(19) 0.0253(19) 0.0061(17) C14 0.036(2) 0.041(2) 0.036(2) 0.0072(17) 0.0174(17) -0.0122(18) C15 0.044(2) 0.032(2) 0.045(2) 0.0048(18) 0.0162(19) 0.0098(18) C16 0.041(2) 0.033(2) 0.048(2) 0.0171(18) 0.0121(19) -0.0170(18) C17 0.043(2) 0.033(2) 0.046(2) 0.0112(17) 0.0249(19) 0.0016(17) C18 0.046(2) 0.035(2) 0.045(2) 0.0139(18) 0.0189(19) 0.0167(19) C19 0.049(2) 0.050(3) 0.042(2) 0.026(2) 0.0201(19) 0.027(2) C20 0.046(2) 0.040(2) 0.037(2) -0.0017(18) 0.0199(19) 0.0095(19) C21 0.046(2) 0.026(2) 0.057(3) 0.0109(18) 0.028(2) 0.0095(17) C22 0.041(2) 0.039(2) 0.033(2) 0.0097(17) 0.0109(17) 0.0117(18) C23 0.053(3) 0.047(3) 0.051(3) 0.014(2) 0.028(2) 0.019(2) C24 0.032(2) 0.040(2) 0.032(2) 0.0044(17) 0.0103(16) 0.0113(17) C25 0.034(2) 0.029(2) 0.042(2) 0.0081(17) 0.0072(17) 0.0060(16) C26 0.043(2) 0.035(2) 0.047(2) 0.0075(19) 0.011(2) -0.0071(18) C27 0.042(2) 0.035(2) 0.049(2) 0.0097(19) 0.016(2) 0.0010(18) C28 0.037(2) 0.038(2) 0.034(2) 0.0092(17) 0.0082(16) 0.0008(17) C29 0.036(2) 0.034(2) 0.044(2) 0.0096(17) 0.0174(18) 0.0126(17) C30 0.026(2) 0.058(3) 0.035(2) 0.0132(19) 0.0005(16) 0.0194(18) C31 0.0233(19) 0.044(2) 0.056(3) 0.012(2) 0.0088(18) 0.0054(17) C32 0.042(2) 0.033(2) 0.0317(19) 0.0108(16) 0.0116(17) 0.0095(17) C33 0.032(2) 0.050(3) 0.039(2) 0.0025(19) 0.0094(17) -0.0064(18) C34 0.047(3) 0.047(3) 0.041(2) 0.018(2) 0.0087(19) 0.016(2) C35 0.051(3) 0.033(2) 0.042(2) 0.0096(18) 0.0008(19) -0.0005(19) C36 0.056(3) 0.033(2) 0.039(2) -0.0058(18) 0.008(2) 0.015(2) Co1 0.0401(3) 0.0331(3) 0.0341(3) 0.0102(2) 0.0138(2) 0.0084(2) N1 0.051(2) 0.0390(19) 0.0348(18) 0.0115(15) 0.0141(16) 0.0105(16) N2 0.042(2) 0.0364(19) 0.0412(19) 0.0180(15) 0.0132(16) 0.0090(15) N3 0.0387(19) 0.0342(18) 0.0363(18) 0.0156(14) 0.0140(14) 0.0057(14) N4 0.041(2) 0.041(2) 0.0396(19) 0.0080(15) 0.0101(16) 0.0138(16) N5 0.0363(18) 0.044(2) 0.0326(17) 0.0075(15) 0.0062(14) 0.0062(15) N6 0.0383(18) 0.0243(15) 0.0366(17) 0.0106(13) 0.0175(14) 0.0040(13) N7 0.060(3) 0.048(2) 0.044(2) 0.0159(19) 0.020(2) 0.009(2) N8 0.064(3) 0.055(3) 0.044(2) 0.015(2) 0.007(2) 0.007(2) N9 0.043(2) 0.057(3) 0.051(2) 0.014(2) 0.0202(18) 0.013(2) O1 0.0378(16) 0.0497(18) 0.0369(15) 0.0162(13) 0.0119(12) 0.0149(13) O2 0.0466(17) 0.0410(17) 0.0402(16) 0.0158(13) 0.0068(13) 0.0134(14) O3 0.0403(16) 0.0382(16) 0.0422(16) 0.0100(13) 0.0132(13) 0.0130(13) O4 0.0467(18) 0.0459(18) 0.0389(16) 0.0147(13) 0.0132(13) -0.0019(14) O5 0.0433(16) 0.0402(16) 0.0427(16) 0.0127(13) 0.0154(13) 0.0140(13) O6 0.054(2) 0.056(2) 0.0443(18) 0.0113(15) 0.0215(15) -0.0142(16) O7 0.0465(17) 0.0387(16) 0.0369(15) 0.0097(13) 0.0135(13) 0.0104(13) O8 0.0436(16) 0.0340(15) 0.0445(16) 0.0107(13) 0.0140(13) 0.0088(13) O9 0.0424(17) 0.0463(17) 0.0430(16) 0.0150(13) 0.0134(13) 0.0119(13) O10 0.0333(15) 0.0401(16) 0.0412(15) 0.0098(13) 0.0110(12) 0.0075(12) O11 0.0415(17) 0.0419(17) 0.0411(16) 0.0144(13) 0.0163(13) 0.0106(13) O12 0.0468(17) 0.0433(17) 0.0309(14) 0.0035(12) 0.0086(12) 0.0210(14) O71 0.052(2) 0.048(2) 0.055(2) 0.0275(16) -0.0083(15) 0.0115(16) O72 0.061(2) 0.067(2) 0.048(2) 0.0041(17) 0.0211(17) 0.0029(18) O73 0.0366(16) 0.058(2) 0.0471(18) 0.0153(15) 0.0098(14) 0.0174(15) O81 0.065(2) 0.069(2) 0.0409(17) 0.0254(16) 0.0272(16) 0.0230(18) O82 0.056(2) 0.0512(19) 0.0377(16) 0.0159(14) 0.0191(15) 0.0057(16) O83 0.061(2) 0.053(2) 0.0480(19) 0.0214(16) 0.0206(16) 0.0047(16) O91 0.0454(19) 0.0491(19) 0.058(2) 0.0226(16) -0.0108(15) 0.0042(15) O92 0.0328(15) 0.057(2) 0.0476(17) 0.0182(15) 0.0165(13) 0.0121(14) O93 0.0531(19) 0.0523(19) 0.0395(16) 0.0157(14) 0.0121(14) 0.0148(16) O1W 0.0515(19) 0.0484(19) 0.0388(16) 0.0224(14) 0.0085(14) 0.0083(15) O2W 0.0450(17) 0.0425(17) 0.0449(17) 0.0122(14) 0.0122(14) 0.0162(14) O3W 0.0467(18) 0.0497(18) 0.0433(17) 0.0076(14) 0.0185(14) -0.0062(14) O4W 0.058(2) 0.0457(18) 0.0423(17) 0.0192(14) 0.0179(15) 0.0186(15) O5W 0.0399(17) 0.0389(17) 0.065(2) 0.0150(15) 0.0156(15) 0.0144(13) O6W 0.0467(18) 0.0430(18) 0.0560(19) 0.0119(15) 0.0214(15) 0.0129(14) O7W 0.078(5) 0.050(4) 0.060(4) 0.032(3) 0.022(4) 0.029(4) O8W 0.059(4) 0.036(3) 0.044(3) 0.002(3) 0.022(3) -0.003(3) O9W 0.047(4) 0.056(4) 0.064(4) 0.015(3) 0.025(3) -0.001(3) O10W 0.059(4) 0.073(5) 0.037(3) 0.012(3) 0.017(3) -0.005(4) O11W 0.079(5) 0.032(3) 0.043(3) 0.007(3) 0.020(3) 0.017(3) O12W 0.050(4) 0.063(4) 0.051(4) 0.024(3) 0.018(3) 0.014(3) O13W 0.051(4) 0.057(4) 0.074(5) 0.006(4) 0.020(4) 0.004(3) Sm1 0.03618(12) 0.03383(12) 0.03667(12) 0.01113(9) 0.01160(9) 0.01032(9) Sm2 0.04103(13) 0.03905(13) 0.03652(12) 0.01254(9) 0.01424(9) 0.01068(9) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.398(4) . ? C1 C2 1.444(6) . ? C1 H1A 0.9300 . ? C2 C3 1.344(6) . ? C2 H2A 0.9300 . ? C3 C4 1.467(6) . ? C3 C11 1.502(6) . ? C4 C5 1.346(6) . ? C4 H4A 0.9300 . ? C5 N1 1.353(4) . ? C5 C6 1.472(6) . ? C6 N2 1.332(4) . ? C6 C7 1.441(6) . ? C7 C8 1.417(6) . ? C7 H7A 0.9300 . ? C8 C9 1.335(6) . ? C8 C12 1.513(6) . ? C9 C10 1.381(6) . ? C9 H9A 0.9300 . ? C10 N2 1.368(4) . ? C10 H10E 0.9300 . ? C11 O1 1.263(4) . ? C11 O2 1.274(4) . ? C12 O4 1.200(5) . ? C12 O3 1.217(5) . ? C13 C14 1.313(5) . ? C13 N3 1.450(4) . ? C13 H13E 0.9300 . ? C14 C15 1.416(6) . ? C14 H14E 0.9300 . ? C15 C16 1.367(6) . ? C15 C23 1.478(6) . ? C16 C17 1.409(5) . ? C16 H16E 0.9300 . ? C17 N3 1.346(4) . ? C17 C18 1.468(6) . ? C18 C19 1.416(6) . ? C18 N4 1.428(4) . ? C19 C20 1.375(6) . ? C19 H19E 0.9300 . ? C20 C21 1.352(6) . ? C20 C24 1.466(5) . ? C21 C22 1.389(6) . ? C21 H21D 0.9300 . ? C22 N4 1.302(4) . ? C22 H22C 0.9300 . ? C23 O5 1.261(5) . ? C23 O6 1.289(5) . ? C24 O7 1.247(4) . ? C24 O8 1.305(4) . ? C25 N5 1.373(4) . ? C25 C26 1.386(6) . ? C25 H25E 0.9300 . ? C26 C27 1.357(6) . ? C26 H26A 0.9300 . ? C27 C28 1.493(6) . ? C27 C35 1.516(6) . ? C28 C29 1.378(6) . ? C28 H28A 0.9300 . ? C29 N5 1.377(4) . ? C29 C30 1.484(5) . ? C30 C31 1.330(6) . ? C30 N6 1.414(4) . ? C31 C32 1.440(6) . ? C31 H31A 0.9300 . ? C32 C33 1.391(6) . ? C32 C36 1.505(5) . ? C33 C34 1.365(6) . ? C33 H33A 0.9300 . ? C34 N6 1.372(5) . ? C34 H34A 0.9300 . ? C35 O9 1.243(5) . ? C35 O10 1.264(4) . ? C36 O12 1.209(5) . ? C36 O11 1.275(4) . ? Co1 N1 1.875(4) . ? Co1 N4 1.908(4) . ? Co1 N2 1.924(4) . ? Co1 N3 1.940(3) . ? Co1 N5 1.962(4) . ? Co1 N6 1.964(3) . ? N7 O73 1.208(5) . ? N7 O71 1.226(5) . ? N7 O72 1.241(5) . ? N8 O82 1.216(5) . ? N8 O83 1.234(5) . ? N8 O81 1.248(5) . ? N9 O91 1.205(5) . ? N9 O93 1.240(5) . ? N9 O92 1.241(5) . ? O1 Sm1 2.290(3) . ? O2 Sm1 2.318(3) 2_666 ? O3 Sm2 2.391(3) . ? O4 Sm2 2.334(3) 2_565 ? O5 Sm2 2.356(3) 1_665 ? O7 Sm2 2.349(3) 2_665 ? O8 Sm2 2.412(3) 1_655 ? O10 Sm1 2.296(3) 2_776 ? O11 Sm1 2.432(3) 1_565 ? O12 Sm1 2.290(3) 2_676 ? O1W Sm1 2.466(3) . ? O1W H1X 0.9673 . ? O1W H1Y 0.9656 . ? O2W Sm1 2.402(3) . ? O2W H2X 0.9654 . ? O2W H2Y 0.9647 . ? O3W Sm1 2.443(3) . ? O3W H3X 0.9644 . ? O3W H3Y 0.9661 . ? O4W Sm2 2.444(3) . ? O4W H4X 0.9665 . ? O4W H4Y 0.9640 . ? O5W Sm2 2.399(3) . ? O5W H5X 0.9648 . ? O5W H5Y 0.9646 . ? O6W Sm2 2.463(3) . ? O6W H6X 0.9338 . ? O6W H6Y 0.7622 . ? O7W H7X 0.8544 . ? O7W H7Y 0.8575 . ? O8W H8X 0.8552 . ? O8W H8Y 0.8536 . ? O9W H9X 0.8574 . ? O9W H9Y 0.8536 . ? O10W H10X 0.8552 . ? O10W H10Y 0.8545 . ? O11W H11X 0.8540 . ? O11W H11Y 0.8571 . ? O12W H12X 0.8539 . ? O12W H12Y 0.8558 . ? O13W H13X 0.8546 . ? O13W H13Y 0.8571 . ? Sm1 O12 2.290(3) 2_676 ? Sm1 O10 2.296(3) 2_776 ? Sm1 O2 2.318(3) 2_666 ? Sm1 O11 2.432(3) 1_545 ? Sm2 O4 2.334(3) 2_565 ? Sm2 O7 2.349(3) 2_665 ? Sm2 O5 2.356(3) 1_445 ? Sm2 O8 2.413(3) 1_455 ? 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 N1 C1 C2 121.9(4) . . ? N1 C1 H1A 119.0 . . ? C2 C1 H1A 119.0 . . ? C3 C2 C1 119.8(4) . . ? C3 C2 H2A 120.1 . . ? C1 C2 H2A 120.1 . . ? C2 C3 C4 116.8(4) . . ? C2 C3 C11 123.9(4) . . ? C4 C3 C11 119.4(4) . . ? C5 C4 C3 121.2(4) . . ? C5 C4 H4A 119.4 . . ? C3 C4 H4A 119.4 . . ? C4 C5 N1 123.2(4) . . ? C4 C5 C6 126.9(4) . . ? N1 C5 C6 109.7(3) . . ? N2 C6 C7 119.8(4) . . ? N2 C6 C5 117.0(3) . . ? C7 C6 C5 123.1(4) . . ? C8 C7 C6 120.2(4) . . ? C8 C7 H7A 119.9 . . ? C6 C7 H7A 119.9 . . ? C9 C8 C7 116.3(4) . . ? C9 C8 C12 123.9(4) . . ? C7 C8 C12 119.7(4) . . ? C8 C9 C10 122.9(4) . . ? C8 C9 H9A 118.6 . . ? C10 C9 H9A 118.6 . . ? N2 C10 C9 121.2(3) . . ? N2 C10 H10E 119.4 . . ? C9 C10 H10E 119.4 . . ? O1 C11 O2 121.9(3) . . ? O1 C11 C3 115.8(3) . . ? O2 C11 C3 122.1(3) . . ? O4 C12 O3 126.2(4) . . ? O4 C12 C8 115.7(4) . . ? O3 C12 C8 118.0(4) . . ? C14 C13 N3 120.5(4) . . ? C14 C13 H13E 119.8 . . ? N3 C13 H13E 119.8 . . ? C13 C14 C15 122.1(4) . . ? C13 C14 H14E 118.9 . . ? C15 C14 H14E 118.9 . . ? C16 C15 C14 118.8(4) . . ? C16 C15 C23 120.2(4) . . ? C14 C15 C23 120.9(4) . . ? C15 C16 C17 118.6(4) . . ? C15 C16 H16E 120.7 . . ? C17 C16 H16E 120.7 . . ? N3 C17 C16 123.3(4) . . ? N3 C17 C18 113.3(3) . . ? C16 C17 C18 123.3(4) . . ? C19 C18 N4 121.6(3) . . ? C19 C18 C17 124.1(4) . . ? N4 C18 C17 113.5(3) . . ? C20 C19 C18 119.0(4) . . ? C20 C19 H19E 120.5 . . ? C18 C19 H19E 120.5 . . ? C21 C20 C19 120.9(4) . . ? C21 C20 C24 121.8(4) . . ? C19 C20 C24 116.5(4) . . ? C20 C21 C22 115.5(4) . . ? C20 C21 H21D 122.2 . . ? C22 C21 H21D 122.2 . . ? N4 C22 C21 130.8(4) . . ? N4 C22 H22C 114.6 . . ? C21 C22 H22C 114.6 . . ? O5 C23 O6 122.3(4) . . ? O5 C23 C15 122.8(4) . . ? O6 C23 C15 114.9(4) . . ? O7 C24 O8 122.3(3) . . ? O7 C24 C20 121.6(4) . . ? O8 C24 C20 115.8(3) . . ? N5 C25 C26 121.3(4) . . ? N5 C25 H25E 119.4 . . ? C26 C25 H25E 119.4 . . ? C27 C26 C25 118.6(4) . . ? C27 C26 H26A 120.7 . . ? C25 C26 H26A 120.7 . . ? C26 C27 C28 121.4(4) . . ? C26 C27 C35 122.3(4) . . ? C28 C27 C35 116.3(4) . . ? C29 C28 C27 115.7(4) . . ? C29 C28 H28A 122.2 . . ? C27 C28 H28A 122.2 . . ? N5 C29 C28 121.7(3) . . ? N5 C29 C30 115.6(3) . . ? C28 C29 C30 122.5(4) . . ? C31 C30 N6 119.2(3) . . ? C31 C30 C29 126.9(4) . . ? N6 C30 C29 113.9(3) . . ? C30 C31 C32 121.4(4) . . ? C30 C31 H31A 119.3 . . ? C32 C31 H31A 119.3 . . ? C33 C32 C31 117.0(4) . . ? C33 C32 C36 117.5(4) . . ? C31 C32 C36 125.5(4) . . ? C34 C33 C32 122.0(4) . . ? C34 C33 H33A 119.0 . . ? C32 C33 H33A 119.0 . . ? C33 C34 N6 119.1(4) . . ? C33 C34 H34A 120.4 . . ? N6 C34 H34A 120.4 . . ? O9 C35 O10 122.0(3) . . ? O9 C35 C27 117.6(4) . . ? O10 C35 C27 120.3(4) . . ? O12 C36 O11 124.4(3) . . ? O12 C36 C32 122.2(4) . . ? O11 C36 C32 111.3(4) . . ? N1 Co1 N4 91.53(16) . . ? N1 Co1 N2 84.31(15) . . ? N4 Co1 N2 86.72(15) . . ? N1 Co1 N3 175.18(15) . . ? N4 Co1 N3 84.30(15) . . ? N2 Co1 N3 93.02(15) . . ? N1 Co1 N5 97.94(16) . . ? N4 Co1 N5 93.23(16) . . ? N2 Co1 N5 177.75(15) . . ? N3 Co1 N5 84.74(15) . . ? N1 Co1 N6 90.23(15) . . ? N4 Co1 N6 177.85(15) . . ? N2 Co1 N6 94.69(15) . . ? N3 Co1 N6 93.99(14) . . ? N5 Co1 N6 85.29(15) . . ? C5 N1 C1 116.8(3) . . ? C5 N1 Co1 116.3(2) . . ? C1 N1 Co1 126.9(2) . . ? C6 N2 C10 119.2(3) . . ? C6 N2 Co1 110.5(2) . . ? C10 N2 Co1 128.6(2) . . ? C17 N3 C13 116.7(2) . . ? C17 N3 Co1 115.2(2) . . ? C13 N3 Co1 127.8(2) . . ? C22 N4 C18 112.0(2) . . ? C22 N4 Co1 135.3(3) . . ? C18 N4 Co1 112.7(2) . . ? C25 N5 C29 120.9(3) . . ? C25 N5 Co1 126.5(2) . . ? C29 N5 Co1 112.4(2) . . ? C34 N6 C30 121.1(3) . . ? C34 N6 Co1 126.9(2) . . ? C30 N6 Co1 112.01(19) . . ? O73 N7 O71 121.3(4) . . ? O73 N7 O72 118.8(4) . . ? O71 N7 O72 119.9(4) . . ? O82 N8 O83 120.2(5) . . ? O82 N8 O81 117.8(4) . . ? O83 N8 O81 121.6(4) . . ? O91 N9 O93 122.0(4) . . ? O91 N9 O92 120.3(4) . . ? O93 N9 O92 117.7(4) . . ? C11 O1 Sm1 177.2(2) . . ? C11 O2 Sm1 121.82(18) . 2_666 ? C12 O3 Sm2 142.1(2) . . ? C12 O4 Sm2 143.7(2) . 2_565 ? C23 O5 Sm2 139.41(19) . 1_665 ? C24 O7 Sm2 178.5(2) . 2_665 ? C24 O8 Sm2 116.90(17) . 1_655 ? C35 O10 Sm1 144.5(2) . 2_776 ? C36 O11 Sm1 140.42(19) . 1_565 ? C36 O12 Sm1 144.5(2) . 2_676 ? Sm1 O1W H1X 109.5 . . ? Sm1 O1W H1Y 109.4 . . ? H1X O1W H1Y 109.7 . . ? Sm1 O2W H2X 109.6 . . ? Sm1 O2W H2Y 109.5 . . ? H2X O2W H2Y 109.4 . . ? Sm1 O3W H3X 109.7 . . ? Sm1 O3W H3Y 109.2 . . ? H3X O3W H3Y 109.4 . . ? Sm2 O4W H4X 109.4 . . ? Sm2 O4W H4Y 109.6 . . ? H4X O4W H4Y 109.5 . . ? Sm2 O5W H5X 109.6 . . ? Sm2 O5W H5Y 109.6 . . ? H5X O5W H5Y 109.3 . . ? Sm2 O6W H6X 106.7 . . ? Sm2 O6W H6Y 120.9 . . ? H6X O6W H6Y 103.7 . . ? H7X O7W H7Y 106.7 . . ? H8X O8W H8Y 109.4 . . ? H9X O9W H9Y 109.4 . . ? H10X O10W H10Y 109.2 . . ? H11X O11W H11Y 109.6 . . ? H12X O12W H12Y 109.4 . . ? H13X O13W H13Y 109.5 . . ? O12 Sm1 O1 74.54(10) 2_676 . ? O12 Sm1 O10 84.99(11) 2_676 2_776 ? O1 Sm1 O10 85.02(11) . 2_776 ? O12 Sm1 O2 78.07(11) 2_676 2_666 ? O1 Sm1 O2 118.84(11) . 2_666 ? O10 Sm1 O2 144.87(10) 2_776 2_666 ? O12 Sm1 O2W 139.63(10) 2_676 . ? O1 Sm1 O2W 145.55(10) . . ? O10 Sm1 O2W 99.81(11) 2_776 . ? O2 Sm1 O2W 75.43(11) 2_666 . ? O12 Sm1 O11 121.19(10) 2_676 1_545 ? O1 Sm1 O11 74.73(10) . 1_545 ? O10 Sm1 O11 139.51(10) 2_776 1_545 ? O2 Sm1 O11 74.84(10) 2_666 1_545 ? O2W Sm1 O11 80.09(10) . 1_545 ? O12 Sm1 O3W 143.60(11) 2_676 . ? O1 Sm1 O3W 77.00(11) . . ? O10 Sm1 O3W 70.29(10) 2_776 . ? O2 Sm1 O3W 136.55(11) 2_666 . ? O2W Sm1 O3W 72.80(11) . . ? O11 Sm1 O3W 71.16(10) 1_545 . ? O12 Sm1 O1W 74.85(10) 2_676 . ? O1 Sm1 O1W 142.20(11) . . ? O10 Sm1 O1W 70.70(10) 2_776 . ? O2 Sm1 O1W 75.22(10) 2_666 . ? O2W Sm1 O1W 69.30(11) . . ? O11 Sm1 O1W 141.47(10) 1_545 . ? O3W Sm1 O1W 118.49(11) . . ? O4 Sm2 O7 74.26(10) 2_565 2_665 ? O4 Sm2 O5 77.04(10) 2_565 1_445 ? O7 Sm2 O5 144.37(10) 2_665 1_445 ? O4 Sm2 O3 120.16(10) 2_565 . ? O7 Sm2 O3 74.81(10) 2_665 . ? O5 Sm2 O3 139.25(10) 1_445 . ? O4 Sm2 O5W 141.96(12) 2_565 . ? O7 Sm2 O5W 81.17(11) 2_665 . ? O5 Sm2 O5W 110.58(10) 1_445 . ? O3 Sm2 O5W 79.25(10) . . ? O4 Sm2 O8 76.94(11) 2_565 1_455 ? O7 Sm2 O8 120.73(10) 2_665 1_455 ? O5 Sm2 O8 71.54(10) 1_445 1_455 ? O3 Sm2 O8 76.93(10) . 1_455 ? O5W Sm2 O8 141.09(11) . 1_455 ? O4 Sm2 O4W 141.66(11) 2_565 . ? O7 Sm2 O4W 143.49(11) 2_665 . ? O5 Sm2 O4W 69.51(11) 1_445 . ? O3 Sm2 O4W 78.03(11) . . ? O5W Sm2 O4W 70.09(11) . . ? O8 Sm2 O4W 75.14(10) 1_455 . ? O4 Sm2 O6W 70.47(11) 2_565 . ? O7 Sm2 O6W 75.41(10) 2_665 . ? O5 Sm2 O6W 75.42(10) 1_445 . ? O3 Sm2 O6W 143.38(10) . . ? O5W Sm2 O6W 75.56(11) . . ? O8 Sm2 O6W 137.72(10) 1_455 . ? O4W Sm2 O6W 116.58(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 5.5(7) . . . . ? C1 C2 C3 C4 -5.3(7) . . . . ? C1 C2 C3 C11 175.2(4) . . . . ? C2 C3 C4 C5 0.6(6) . . . . ? C11 C3 C4 C5 -179.8(4) . . . . ? C3 C4 C5 N1 4.6(6) . . . . ? C3 C4 C5 C6 178.9(4) . . . . ? C4 C5 C6 N2 171.7(4) . . . . ? N1 C5 C6 N2 -13.3(5) . . . . ? C4 C5 C6 C7 -6.8(7) . . . . ? N1 C5 C6 C7 168.1(4) . . . . ? N2 C6 C7 C8 -1.5(6) . . . . ? C5 C6 C7 C8 177.0(4) . . . . ? C6 C7 C8 C9 -3.0(6) . . . . ? C6 C7 C8 C12 -179.0(4) . . . . ? C7 C8 C9 C10 7.1(7) . . . . ? C12 C8 C9 C10 -177.1(4) . . . . ? C8 C9 C10 N2 -6.8(7) . . . . ? C2 C3 C11 O1 -18.0(6) . . . . ? C4 C3 C11 O1 162.4(3) . . . . ? C2 C3 C11 O2 156.3(4) . . . . ? C4 C3 C11 O2 -23.3(5) . . . . ? C9 C8 C12 O4 -5.8(7) . . . . ? C7 C8 C12 O4 169.9(4) . . . . ? C9 C8 C12 O3 177.0(4) . . . . ? C7 C8 C12 O3 -7.4(7) . . . . ? N3 C13 C14 C15 2.9(6) . . . . ? C13 C14 C15 C16 -2.1(7) . . . . ? C13 C14 C15 C23 -177.9(4) . . . . ? C14 C15 C16 C17 -0.7(7) . . . . ? C23 C15 C16 C17 175.1(4) . . . . ? C15 C16 C17 N3 2.9(7) . . . . ? C15 C16 C17 C18 178.2(4) . . . . ? N3 C17 C18 C19 178.5(4) . . . . ? C16 C17 C18 C19 2.8(7) . . . . ? N3 C17 C18 N4 -11.1(5) . . . . ? C16 C17 C18 N4 173.2(4) . . . . ? N4 C18 C19 C20 3.2(7) . . . . ? C17 C18 C19 C20 172.9(4) . . . . ? C18 C19 C20 C21 -5.7(7) . . . . ? C18 C19 C20 C24 -175.6(4) . . . . ? C19 C20 C21 C22 4.5(7) . . . . ? C24 C20 C21 C22 173.9(4) . . . . ? C20 C21 C22 N4 -0.8(7) . . . . ? C16 C15 C23 O5 -152.1(4) . . . . ? C14 C15 C23 O5 23.7(7) . . . . ? C16 C15 C23 O6 26.3(6) . . . . ? C14 C15 C23 O6 -158.0(4) . . . . ? C21 C20 C24 O7 -179.4(4) . . . . ? C19 C20 C24 O7 -9.6(6) . . . . ? C21 C20 C24 O8 -5.2(6) . . . . ? C19 C20 C24 O8 164.6(4) . . . . ? N5 C25 C26 C27 -7.4(6) . . . . ? C25 C26 C27 C28 8.1(7) . . . . ? C25 C26 C27 C35 -170.6(4) . . . . ? C26 C27 C28 C29 -5.4(6) . . . . ? C35 C27 C28 C29 173.3(4) . . . . ? C27 C28 C29 N5 1.8(6) . . . . ? C27 C28 C29 C30 175.5(4) . . . . ? N5 C29 C30 C31 170.6(4) . . . . ? C28 C29 C30 C31 -3.5(7) . . . . ? N5 C29 C30 N6 -9.2(5) . . . . ? C28 C29 C30 N6 176.8(4) . . . . ? N6 C30 C31 C32 -0.6(7) . . . . ? C29 C30 C31 C32 179.7(4) . . . . ? C30 C31 C32 C33 -2.3(7) . . . . ? C30 C31 C32 C36 179.4(4) . . . . ? C31 C32 C33 C34 2.9(7) . . . . ? C36 C32 C33 C34 -178.6(4) . . . . ? C32 C33 C34 N6 -0.7(7) . . . . ? C26 C27 C35 O9 -19.2(6) . . . . ? C28 C27 C35 O9 162.0(4) . . . . ? C26 C27 C35 O10 165.4(4) . . . . ? C28 C27 C35 O10 -13.3(6) . . . . ? C33 C32 C36 O12 -18.8(6) . . . . ? C31 C32 C36 O12 159.5(4) . . . . ? C33 C32 C36 O11 176.9(4) . . . . ? C31 C32 C36 O11 -4.8(6) . . . . ? C4 C5 N1 C1 -4.5(5) . . . . ? C6 C5 N1 C1 -179.6(3) . . . . ? C4 C5 N1 Co1 177.8(3) . . . . ? C6 C5 N1 Co1 2.6(4) . . . . ? C2 C1 N1 C5 -0.5(5) . . . . ? C2 C1 N1 Co1 177.0(3) . . . . ? N4 Co1 N1 C5 -81.6(3) . . . . ? N2 Co1 N1 C5 5.0(2) . . . . ? N5 Co1 N1 C5 -175.1(2) . . . . ? N6 Co1 N1 C5 99.6(3) . . . . ? N4 Co1 N1 C1 101.0(3) . . . . ? N2 Co1 N1 C1 -172.5(3) . . . . ? N5 Co1 N1 C1 7.5(3) . . . . ? N6 Co1 N1 C1 -77.8(3) . . . . ? C7 C6 N2 C10 2.1(5) . . . . ? C5 C6 N2 C10 -176.5(3) . . . . ? C7 C6 N2 Co1 -164.3(3) . . . . ? C5 C6 N2 Co1 17.1(4) . . . . ? C9 C10 N2 C6 1.8(5) . . . . ? C9 C10 N2 Co1 165.4(3) . . . . ? N1 Co1 N2 C6 -12.0(2) . . . . ? N4 Co1 N2 C6 79.8(2) . . . . ? N3 Co1 N2 C6 164.0(2) . . . . ? N6 Co1 N2 C6 -101.8(2) . . . . ? N1 Co1 N2 C10 -176.8(3) . . . . ? N4 Co1 N2 C10 -85.0(3) . . . . ? N3 Co1 N2 C10 -0.9(3) . . . . ? N6 Co1 N2 C10 93.4(3) . . . . ? C16 C17 N3 C13 -2.2(5) . . . . ? C18 C17 N3 C13 -177.9(3) . . . . ? C16 C17 N3 Co1 -176.4(3) . . . . ? C18 C17 N3 Co1 7.9(4) . . . . ? C14 C13 N3 C17 -0.7(5) . . . . ? C14 C13 N3 Co1 172.6(3) . . . . ? N4 Co1 N3 C17 -2.4(2) . . . . ? N2 Co1 N3 C17 -88.8(2) . . . . ? N5 Co1 N3 C17 91.4(2) . . . . ? N6 Co1 N3 C17 176.3(2) . . . . ? N4 Co1 N3 C13 -175.8(3) . . . . ? N2 Co1 N3 C13 97.8(3) . . . . ? N5 Co1 N3 C13 -82.0(3) . . . . ? N6 Co1 N3 C13 2.9(3) . . . . ? C21 C22 N4 C18 -1.6(6) . . . . ? C21 C22 N4 Co1 179.2(3) . . . . ? C19 C18 N4 C22 0.3(5) . . . . ? C17 C18 N4 C22 -170.4(3) . . . . ? C19 C18 N4 Co1 179.7(3) . . . . ? C17 C18 N4 Co1 9.0(4) . . . . ? N1 Co1 N4 C22 -7.0(4) . . . . ? N2 Co1 N4 C22 -91.2(4) . . . . ? N3 Co1 N4 C22 175.4(4) . . . . ? N5 Co1 N4 C22 91.0(4) . . . . ? N1 Co1 N4 C18 173.7(2) . . . . ? N2 Co1 N4 C18 89.5(2) . . . . ? N3 Co1 N4 C18 -3.9(2) . . . . ? N5 Co1 N4 C18 -88.2(2) . . . . ? C26 C25 N5 C29 3.9(5) . . . . ? C26 C25 N5 Co1 177.5(3) . . . . ? C28 C29 N5 C25 -1.2(5) . . . . ? C30 C29 N5 C25 -175.3(3) . . . . ? C28 C29 N5 Co1 -175.7(3) . . . . ? C30 C29 N5 Co1 10.2(4) . . . . ? N1 Co1 N5 C25 89.7(3) . . . . ? N4 Co1 N5 C25 -2.2(3) . . . . ? N3 Co1 N5 C25 -86.2(3) . . . . ? N6 Co1 N5 C25 179.3(3) . . . . ? N1 Co1 N5 C29 -96.2(2) . . . . ? N4 Co1 N5 C29 171.8(2) . . . . ? N3 Co1 N5 C29 87.9(2) . . . . ? N6 Co1 N5 C29 -6.6(2) . . . . ? C33 C34 N6 C30 -2.3(5) . . . . ? C33 C34 N6 Co1 176.8(3) . . . . ? C31 C30 N6 C34 2.9(5) . . . . ? C29 C30 N6 C34 -177.3(3) . . . . ? C31 C30 N6 Co1 -176.3(3) . . . . ? C29 C30 N6 Co1 3.4(4) . . . . ? N1 Co1 N6 C34 -79.7(3) . . . . ? N2 Co1 N6 C34 4.6(3) . . . . ? N3 Co1 N6 C34 98.0(2) . . . . ? N5 Co1 N6 C34 -177.6(3) . . . . ? N1 Co1 N6 C30 99.5(2) . . . . ? N2 Co1 N6 C30 -176.2(2) . . . . ? N3 Co1 N6 C30 -82.8(2) . . . . ? N5 Co1 N6 C30 1.6(2) . . . . ? O1 C11 O2 Sm1 -5.3(4) . . . 2_666 ? C3 C11 O2 Sm1 -179.2(2) . . . 2_666 ? O4 C12 O3 Sm2 23.2(8) . . . . ? C8 C12 O3 Sm2 -159.8(2) . . . . ? O3 C12 O4 Sm2 16.4(9) . . . 2_565 ? C8 C12 O4 Sm2 -160.7(3) . . . 2_565 ? O6 C23 O5 Sm2 -16.6(7) . . . 1_665 ? C15 C23 O5 Sm2 161.7(2) . . . 1_665 ? O7 C24 O8 Sm2 6.8(4) . . . 1_655 ? C20 C24 O8 Sm2 -167.4(3) . . . 1_655 ? O9 C35 O10 Sm1 46.4(6) . . . 2_776 ? C27 C35 O10 Sm1 -138.5(3) . . . 2_776 ? O12 C36 O11 Sm1 2.8(7) . . . 1_565 ? C32 C36 O11 Sm1 166.7(2) . . . 1_565 ? O11 C36 O12 Sm1 -41.5(7) . . . 2_676 ? C32 C36 O12 Sm1 156.3(3) . . . 2_676 ? C12 O3 Sm2 O4 -38.8(4) . . . 2_565 ? C12 O3 Sm2 O7 22.3(4) . . . 2_665 ? C12 O3 Sm2 O5 -144.9(4) . . . 1_445 ? C12 O3 Sm2 O5W 106.0(4) . . . . ? C12 O3 Sm2 O8 -105.0(4) . . . 1_455 ? C12 O3 Sm2 O4W 177.7(4) . . . . ? C12 O3 Sm2 O6W 58.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 1.083 _refine_diff_density_min -0.830 _refine_diff_density_rms 0.089 # Attachment '5.cif' data_5 _database_code_depnum_ccdc_archive 'CCDC 783951' #TrackingRef '5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C72 H74 Co2 Eu4 N18 O61' _chemical_formula_weight 2893.19 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1668(11) _cell_length_b 12.4554(12) _cell_length_c 22.2593(15) _cell_angle_alpha 101.9860(10) _cell_angle_beta 103.319(2) _cell_angle_gamma 95.5480(10) _cell_volume 2912.9(4) _cell_formula_units_Z 1 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 2816 _cell_measurement_theta_min 2.25 _cell_measurement_theta_max 23.60 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.649 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1426 _exptl_absorpt_coefficient_mu 2.500 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5209 _exptl_absorpt_correction_T_max 0.6092 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16170 _diffrn_reflns_av_R_equivalents 0.0231 _diffrn_reflns_av_sigmaI/netI 0.0492 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11257 _reflns_number_gt 8280 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.06P)^2^+0.55P] 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 const _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11257 _refine_ls_number_parameters 739 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0629 _refine_ls_R_factor_gt 0.0438 _refine_ls_wR_factor_ref 0.1095 _refine_ls_wR_factor_gt 0.1045 _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_restrained_S_all 1.088 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.6988(5) 0.8272(4) 0.3712(3) 0.0442(13) Uani 1 1 d . . . H1A H 0.7747 0.8736 0.3884 0.053 Uiso 1 1 calc R . . C2 C 0.6541(6) 0.7589(5) 0.4087(3) 0.0530(15) Uani 1 1 d . . . H2A H 0.6978 0.7638 0.4504 0.064 Uiso 1 1 calc R . . C3 C 0.5457(5) 0.6870(4) 0.3814(2) 0.0361(11) Uani 1 1 d . . . C4 C 0.4773(5) 0.6884(4) 0.3168(2) 0.0373(11) Uani 1 1 d . . . H4A H 0.4032 0.6402 0.2970 0.045 Uiso 1 1 calc R . . C5 C 0.5222(5) 0.7597(4) 0.2862(2) 0.0384(11) Uani 1 1 d . . . C6 C 0.4644(5) 0.7684(4) 0.2213(2) 0.0371(11) Uani 1 1 d . . . C7 C 0.3583(5) 0.6940(4) 0.1794(3) 0.0397(11) Uani 1 1 d . . . H7A H 0.3238 0.6349 0.1926 0.048 Uiso 1 1 calc R . . C8 C 0.3050(5) 0.7095(4) 0.1177(2) 0.0371(11) Uani 1 1 d . . . C9 C 0.3537(5) 0.7998(5) 0.1037(2) 0.0402(11) Uani 1 1 d . . . H9A H 0.3154 0.8183 0.0663 0.048 Uiso 1 1 calc R . . C10 C 0.4614(5) 0.8678(4) 0.1441(3) 0.0406(12) Uani 1 1 d . . . H10E H 0.4978 0.9253 0.1303 0.049 Uiso 1 1 calc R . . C11 C 0.4937(5) 0.6097(4) 0.4158(2) 0.0372(11) Uani 1 1 d . . . C12 C 0.1946(5) 0.6312(5) 0.0742(3) 0.0482(14) Uani 1 1 d . . . C13 C 0.7173(5) 1.1087(4) 0.1974(3) 0.0390(11) Uani 1 1 d . . . H13E H 0.6833 1.1522 0.2265 0.047 Uiso 1 1 calc R . . C14 C 0.7617(4) 1.1526(4) 0.1567(3) 0.0405(12) Uani 1 1 d . . . H14E H 0.7597 1.2275 0.1580 0.049 Uiso 1 1 calc R . . C15 C 0.8125(5) 1.0893(4) 0.1110(2) 0.0377(11) Uani 1 1 d . . . C16 C 0.8184(5) 0.9812(4) 0.1101(2) 0.0404(12) Uani 1 1 d . . . H16E H 0.8518 0.9380 0.0805 0.048 Uiso 1 1 calc R . . C17 C 0.7736(5) 0.9353(4) 0.1544(3) 0.0386(11) Uani 1 1 d . . . C18 C 0.7705(5) 0.8178(4) 0.1560(3) 0.0400(11) Uani 1 1 d . . . C19 C 0.8160(5) 0.7395(5) 0.1159(3) 0.0425(12) Uani 1 1 d . . . H19E H 0.8419 0.7580 0.0821 0.051 Uiso 1 1 calc R . . C20 C 0.8225(5) 0.6350(4) 0.1263(3) 0.0398(11) Uani 1 1 d . . . C21 C 0.7934(5) 0.6111(4) 0.1774(3) 0.0410(12) Uani 1 1 d . . . H21D H 0.8014 0.5425 0.1870 0.049 Uiso 1 1 calc R . . C22 C 0.7505(4) 0.6934(4) 0.2154(2) 0.0344(10) Uani 1 1 d . . . H22C H 0.7293 0.6744 0.2503 0.041 Uiso 1 1 calc R . . C23 C 0.8658(6) 1.1416(5) 0.0680(3) 0.0490(13) Uani 1 1 d . . . C24 C 0.8785(5) 0.5602(4) 0.0843(2) 0.0390(11) Uani 1 1 d . . . C25 C 0.9505(4) 0.9375(4) 0.3083(2) 0.0349(10) Uani 1 1 d . . . H25E H 0.9467 0.8696 0.2804 0.042 Uiso 1 1 calc R . . C26 C 1.0663(6) 0.9931(5) 0.3466(3) 0.0498(14) Uani 1 1 d . . . H26A H 1.1377 0.9599 0.3484 0.060 Uiso 1 1 calc R . . C27 C 1.0704(5) 1.0977(4) 0.3812(3) 0.0391(11) Uani 1 1 d . . . C28 C 0.9558(4) 1.1459(4) 0.3861(2) 0.0341(10) Uani 1 1 d . . . H28A H 0.9580 1.2147 0.4128 0.041 Uiso 1 1 calc R . . C29 C 0.8474(4) 1.0832(4) 0.3492(2) 0.0324(10) Uani 1 1 d . . . C30 C 0.7249(4) 1.1148(5) 0.3501(2) 0.0384(11) Uani 1 1 d . . . C31 C 0.7037(5) 1.2045(5) 0.3889(3) 0.0438(12) Uani 1 1 d . . . H31A H 0.7700 1.2533 0.4180 0.053 Uiso 1 1 calc R . . C32 C 0.5778(5) 1.2251(5) 0.3855(3) 0.0420(11) Uani 1 1 d . . . C33 C 0.4833(5) 1.1523(4) 0.3386(2) 0.0397(11) Uani 1 1 d . . . H33A H 0.4017 1.1660 0.3345 0.048 Uiso 1 1 calc R . . C34 C 0.5051(5) 1.0623(5) 0.2988(3) 0.0439(12) Uani 1 1 d . . . H34A H 0.4400 1.0157 0.2676 0.053 Uiso 1 1 calc R . . C35 C 1.1935(5) 1.1708(4) 0.4173(3) 0.0430(12) Uani 1 1 d . . . C36 C 0.5447(5) 1.3223(5) 0.4277(3) 0.0492(14) Uani 1 1 d . . . Co1 Co 0.67778(6) 0.91394(5) 0.25723(3) 0.03368(15) Uani 1 1 d . . . Eu1 Eu 0.69870(2) 0.55354(2) 0.548601(12) 0.03476(8) Uani 1 1 d . . . Eu2 Eu 0.04045(2) 0.36846(2) 0.050600(12) 0.03672(8) Uani 1 1 d . . . N1 N 0.6314(4) 0.8259(4) 0.3093(2) 0.0397(10) Uani 1 1 d . . . N2 N 0.5147(4) 0.8536(3) 0.2025(2) 0.0381(9) Uani 1 1 d . . . N3 N 0.7212(4) 0.9935(3) 0.19702(19) 0.0338(9) Uani 1 1 d . . . N4 N 0.7356(4) 0.7924(3) 0.20962(19) 0.0355(9) Uani 1 1 d . . . N5 N 0.8445(4) 0.9791(4) 0.3105(2) 0.0392(9) Uani 1 1 d . . . N6 N 0.6253(4) 1.0416(3) 0.30555(19) 0.0321(8) Uani 1 1 d . . . N7 N 0.1377(5) 0.9639(4) 0.2003(2) 0.0480(11) Uani 1 1 d . . . N8 N 0.8757(6) 0.3944(4) 0.2911(2) 0.0556(13) Uani 1 1 d . . . N9 N 0.7883(4) 0.1514(4) 0.5386(2) 0.0475(11) Uani 1 1 d . . . O1 O 0.5700(3) 0.5904(3) 0.46235(17) 0.0407(8) Uani 1 1 d . . . O2 O 0.3790(3) 0.5675(3) 0.39925(17) 0.0388(8) Uani 1 1 d . . . O3 O 0.1599(3) 0.5489(3) 0.09087(17) 0.0392(8) Uani 1 1 d . . . O4 O 0.1440(3) 0.6593(3) 0.02801(17) 0.0428(8) Uani 1 1 d . . . O5 O 0.9084(3) 1.2441(3) 0.08138(17) 0.0383(8) Uani 1 1 d . . . O6 O 0.8711(4) 1.0764(3) 0.01695(18) 0.0471(9) Uani 1 1 d . . . O7 O 0.9045(3) 0.5841(3) 0.03714(16) 0.0367(7) Uani 1 1 d . . . O8 O 0.9085(3) 0.4722(3) 0.10335(17) 0.0400(8) Uani 1 1 d . . . O9 O 1.2866(3) 1.1257(3) 0.42811(18) 0.0419(8) Uani 1 1 d . . . O10 O 1.1954(3) 1.2728(3) 0.43839(16) 0.0373(7) Uani 1 1 d . . . O11 O 0.6365(3) 1.3774(3) 0.47096(17) 0.0396(8) Uani 1 1 d . . . O12 O 0.4450(3) 1.3536(3) 0.41301(16) 0.0377(8) Uani 1 1 d . . . O71 O 0.0983(4) 1.0522(3) 0.2031(2) 0.0542(11) Uani 1 1 d . . . O72 O 0.0907(4) 0.8830(4) 0.1557(2) 0.0599(11) Uani 1 1 d . . . O73 O 0.2245(4) 0.9535(3) 0.24147(18) 0.0463(9) Uani 1 1 d . . . O81 O 0.9616(4) 0.3765(4) 0.26508(19) 0.0525(10) Uani 1 1 d . . . O82 O 0.7877(4) 0.4291(3) 0.26143(18) 0.0467(9) Uani 1 1 d . . . O83 O 0.8749(4) 0.3707(4) 0.3416(2) 0.0546(10) Uani 1 1 d . . . O91 O 0.6836(4) 0.1029(3) 0.5225(2) 0.0534(10) Uani 1 1 d . . . O92 O 0.8104(3) 0.2519(3) 0.56206(19) 0.0443(9) Uani 1 1 d . . . O93 O 0.8759(4) 0.1011(3) 0.53123(17) 0.0447(9) Uani 1 1 d . . . O1W O 0.7988(4) 0.6335(3) 0.66283(17) 0.0450(9) Uani 1 1 d . . . H1X H 0.7429 0.6746 0.6820 0.054 Uiso 1 1 d R . . H1Y H 0.8740 0.6825 0.6673 0.054 Uiso 1 1 d R . . O2W O 0.8681(4) 0.4588(3) 0.5845(2) 0.0508(9) Uani 1 1 d . . . H2X H 0.8390 0.3984 0.6009 0.061 Uiso 1 1 d R . . H2Y H 0.9311 0.5102 0.6177 0.061 Uiso 1 1 d R . . O3W O 0.8267(4) 0.5446(3) 0.47357(19) 0.0479(9) Uani 1 1 d . . . H3X H 0.8821 0.6136 0.4837 0.058 Uiso 1 1 d R . . H3Y H 0.7739 0.5324 0.4311 0.058 Uiso 1 1 d R . . O4W O 0.1199(4) 0.3713(3) 0.16279(18) 0.0456(9) Uani 1 1 d . . . H4X H 0.0514 0.3559 0.1806 0.055 Uiso 1 1 d R . . H4Y H 0.1661 0.4434 0.1852 0.055 Uiso 1 1 d R . . O5W O 0.2463(3) 0.3227(3) 0.0696(2) 0.0487(9) Uani 1 1 d . . . H5X H 0.2566 0.2762 0.0314 0.058 Uiso 1 1 d R . . H5Y H 0.3058 0.3895 0.0822 0.058 Uiso 1 1 d R . . O6W O 0.0212(4) 0.1899(3) -0.02524(19) 0.0485(9) Uani 1 1 d . . . H6X H -0.0180 0.1994 -0.0651 0.058 Uiso 1 1 d R . . H6Y H -0.0170 0.1381 -0.0226 0.058 Uiso 1 1 d R . . O7W O 0.1292(9) 0.5168(7) 0.2756(4) 0.059(2) Uani 0.50 1 d P . . H7X H 0.1292 0.5865 0.2872 0.071 Uiso 0.50 1 d PR . . H7Y H 0.1942 0.5026 0.2996 0.071 Uiso 0.50 1 d PR . . O8W O 0.6439(8) 0.6474(6) 0.7543(4) 0.0458(18) Uani 0.50 1 d P . . H8X H 0.5971 0.6146 0.7723 0.055 Uiso 0.50 1 d PR . . H8Y H 0.6634 0.7157 0.7736 0.055 Uiso 0.50 1 d PR . . O9W O 0.0943(8) 0.7154(7) 0.2189(4) 0.057(2) Uani 0.50 1 d P . . H9X H 0.0161 0.7132 0.2052 0.069 Uiso 0.50 1 d PR . . H9Y H 0.1287 0.7825 0.2351 0.069 Uiso 0.50 1 d PR . . O10W O 0.9138(8) 0.6226(8) 0.3831(4) 0.060(2) Uani 0.50 1 d P . . H10X H 0.8512 0.5931 0.3518 0.072 Uiso 0.50 1 d PR . . H10Y H 0.9163 0.6928 0.3921 0.072 Uiso 0.50 1 d PR . . O11W O 0.5068(8) 0.5154(6) 0.9173(3) 0.0447(18) Uani 0.50 1 d P . . H11X H 0.4613 0.4749 0.8822 0.054 Uiso 0.50 1 d PR . . H11Y H 0.5459 0.4746 0.9390 0.054 Uiso 0.50 1 d PR . . O12W O 0.3562(8) 0.6893(7) 0.9540(4) 0.0471(18) Uani 0.50 1 d P . . H12X H 0.3970 0.7331 0.9892 0.057 Uiso 0.50 1 d PR . . H12Y H 0.2877 0.6597 0.9583 0.057 Uiso 0.50 1 d PR . . O13W O 0.3960(8) 0.1577(7) 0.0748(4) 0.055(2) Uani 0.50 1 d P . . H13X H 0.4078 0.1631 0.0390 0.066 Uiso 0.50 1 d PR . . H13Y H 0.4340 0.1070 0.0874 0.066 Uiso 0.50 1 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.035(3) 0.039(3) 0.054(3) 0.026(2) -0.010(2) 0.003(2) C2 0.064(4) 0.047(3) 0.044(3) 0.016(3) 0.007(3) -0.002(3) C3 0.039(3) 0.039(3) 0.040(3) 0.015(2) 0.018(2) 0.019(2) C4 0.035(3) 0.045(3) 0.035(3) 0.012(2) 0.012(2) 0.013(2) C5 0.044(3) 0.043(3) 0.034(3) 0.010(2) 0.020(2) 0.010(2) C6 0.049(3) 0.028(2) 0.029(2) -0.0069(19) 0.021(2) -0.015(2) C7 0.034(3) 0.038(3) 0.047(3) 0.018(2) 0.006(2) -0.001(2) C8 0.040(3) 0.039(3) 0.036(3) 0.012(2) 0.017(2) 0.000(2) C9 0.038(3) 0.052(3) 0.036(3) 0.018(2) 0.010(2) 0.009(2) C10 0.045(3) 0.042(3) 0.052(3) 0.025(2) 0.032(2) 0.009(2) C11 0.052(3) 0.022(2) 0.038(3) 0.0046(19) 0.015(2) 0.005(2) C12 0.039(3) 0.057(3) 0.046(3) 0.020(3) 0.009(2) -0.015(2) C13 0.033(3) 0.043(3) 0.051(3) 0.017(2) 0.024(2) 0.009(2) C14 0.028(2) 0.044(3) 0.050(3) 0.009(2) 0.022(2) -0.013(2) C15 0.054(3) 0.032(2) 0.027(2) 0.0016(19) 0.012(2) 0.013(2) C16 0.044(3) 0.036(3) 0.040(3) 0.017(2) 0.009(2) -0.014(2) C17 0.046(3) 0.027(2) 0.051(3) 0.013(2) 0.028(2) 0.001(2) C18 0.047(3) 0.039(3) 0.042(3) 0.014(2) 0.018(2) 0.018(2) C19 0.044(3) 0.049(3) 0.045(3) 0.027(2) 0.014(2) 0.016(2) C20 0.041(3) 0.031(2) 0.047(3) -0.004(2) 0.025(2) -0.002(2) C21 0.039(3) 0.030(2) 0.063(3) 0.012(2) 0.028(3) 0.011(2) C22 0.033(2) 0.039(2) 0.028(2) 0.0025(19) 0.0057(19) 0.010(2) C23 0.048(3) 0.045(3) 0.056(3) 0.004(3) 0.023(3) 0.013(3) C24 0.041(3) 0.039(3) 0.033(2) 0.002(2) 0.005(2) 0.009(2) C25 0.035(2) 0.033(2) 0.036(2) 0.011(2) 0.004(2) 0.005(2) C26 0.051(3) 0.039(3) 0.055(3) 0.009(3) 0.010(3) -0.007(2) C27 0.035(3) 0.039(3) 0.044(3) 0.013(2) 0.013(2) 0.001(2) C28 0.030(2) 0.041(3) 0.033(2) 0.015(2) 0.0054(19) 0.008(2) C29 0.032(2) 0.035(2) 0.037(2) 0.010(2) 0.015(2) 0.0165(19) C30 0.026(2) 0.052(3) 0.038(3) 0.009(2) 0.0052(19) 0.019(2) C31 0.036(3) 0.045(3) 0.050(3) 0.014(2) 0.007(2) 0.011(2) C32 0.046(3) 0.049(3) 0.037(3) 0.013(2) 0.018(2) 0.011(2) C33 0.034(3) 0.050(3) 0.033(2) 0.001(2) 0.011(2) 0.010(2) C34 0.044(3) 0.047(3) 0.041(3) 0.017(2) 0.005(2) 0.010(2) C35 0.053(3) 0.029(2) 0.037(3) 0.003(2) -0.003(2) 0.006(2) C36 0.050(3) 0.042(3) 0.047(3) -0.010(2) 0.006(3) 0.022(2) Co1 0.0396(4) 0.0329(3) 0.0327(3) 0.0103(3) 0.0140(3) 0.0089(3) Eu1 0.03693(14) 0.03458(13) 0.03600(14) 0.01055(10) 0.01181(10) 0.01036(10) Eu2 0.04106(15) 0.03840(14) 0.03524(14) 0.01186(11) 0.01404(11) 0.01081(11) N1 0.045(2) 0.039(2) 0.041(2) 0.0144(19) 0.012(2) 0.0151(19) N2 0.045(2) 0.035(2) 0.037(2) 0.0131(18) 0.0111(19) 0.0108(18) N3 0.034(2) 0.032(2) 0.039(2) 0.0121(17) 0.0157(18) 0.0004(16) N4 0.039(2) 0.035(2) 0.034(2) 0.0085(17) 0.0088(18) 0.0128(17) N5 0.035(2) 0.046(2) 0.035(2) 0.0070(19) 0.0056(18) 0.0090(18) N6 0.035(2) 0.0290(19) 0.035(2) 0.0085(16) 0.0156(17) 0.0002(16) N7 0.059(3) 0.052(3) 0.040(3) 0.017(2) 0.021(2) 0.007(2) N8 0.070(4) 0.053(3) 0.045(3) 0.012(2) 0.018(3) 0.008(3) N9 0.041(3) 0.055(3) 0.051(3) 0.014(2) 0.017(2) 0.013(2) O1 0.0365(19) 0.050(2) 0.0384(19) 0.0128(16) 0.0094(15) 0.0142(16) O2 0.0410(19) 0.0363(18) 0.0412(19) 0.0162(15) 0.0078(15) 0.0072(15) O3 0.0412(19) 0.0401(19) 0.0390(19) 0.0119(16) 0.0108(15) 0.0119(15) O4 0.045(2) 0.044(2) 0.0349(18) 0.0096(16) 0.0075(16) -0.0090(16) O5 0.0363(18) 0.0436(19) 0.0408(19) 0.0151(16) 0.0138(15) 0.0131(15) O6 0.055(2) 0.044(2) 0.044(2) 0.0082(17) 0.0264(18) -0.0124(17) O7 0.0456(19) 0.0335(17) 0.0321(17) 0.0069(14) 0.0106(15) 0.0119(15) O8 0.047(2) 0.0334(18) 0.046(2) 0.0134(16) 0.0183(17) 0.0124(15) O9 0.041(2) 0.0437(19) 0.043(2) 0.0121(16) 0.0108(16) 0.0112(16) O10 0.0369(18) 0.0415(18) 0.0362(18) 0.0123(15) 0.0121(15) 0.0062(15) O11 0.0419(19) 0.0416(19) 0.0411(19) 0.0145(16) 0.0161(16) 0.0102(16) O12 0.043(2) 0.0412(19) 0.0292(17) 0.0051(14) 0.0099(15) 0.0146(15) O71 0.050(2) 0.051(2) 0.058(3) 0.029(2) -0.0099(19) 0.0093(19) O72 0.063(3) 0.066(3) 0.048(2) 0.006(2) 0.019(2) 0.000(2) O73 0.042(2) 0.054(2) 0.046(2) 0.0121(18) 0.0125(18) 0.0185(18) O81 0.065(3) 0.065(3) 0.040(2) 0.0214(19) 0.026(2) 0.019(2) O82 0.054(2) 0.050(2) 0.045(2) 0.0195(18) 0.0211(19) 0.0104(19) O83 0.064(3) 0.058(2) 0.050(2) 0.023(2) 0.024(2) 0.001(2) O91 0.040(2) 0.053(2) 0.062(3) 0.027(2) -0.0088(19) 0.0051(18) O92 0.0334(19) 0.054(2) 0.050(2) 0.0171(18) 0.0130(16) 0.0082(17) O93 0.046(2) 0.053(2) 0.0392(19) 0.0163(17) 0.0102(17) 0.0154(18) O1W 0.052(2) 0.050(2) 0.0369(19) 0.0221(17) 0.0082(17) 0.0078(18) O2W 0.044(2) 0.055(2) 0.057(2) 0.0191(19) 0.0143(19) 0.0141(18) O3W 0.048(2) 0.047(2) 0.045(2) 0.0046(17) 0.0171(18) -0.0065(17) O4W 0.054(2) 0.043(2) 0.045(2) 0.0182(17) 0.0157(18) 0.0128(17) O5W 0.0338(19) 0.050(2) 0.066(3) 0.018(2) 0.0134(18) 0.0117(17) O6W 0.047(2) 0.046(2) 0.053(2) 0.0090(18) 0.0150(19) 0.0115(17) O7W 0.079(6) 0.056(5) 0.060(5) 0.034(4) 0.023(5) 0.030(5) O8W 0.059(5) 0.035(4) 0.042(4) -0.002(3) 0.023(4) -0.002(3) O9W 0.058(5) 0.045(4) 0.071(6) 0.017(4) 0.025(4) -0.009(4) O10W 0.052(5) 0.084(6) 0.042(4) 0.021(4) 0.014(4) -0.014(4) O11W 0.079(6) 0.028(3) 0.033(4) 0.007(3) 0.022(4) 0.017(4) O12W 0.050(4) 0.057(5) 0.041(4) 0.014(4) 0.019(3) 0.015(4) O13W 0.047(5) 0.054(5) 0.059(5) 0.001(4) 0.015(4) 0.008(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N1 1.404(5) . ? C1 C2 1.441(8) . ? C1 H1A 0.9300 . ? C2 C3 1.365(8) . ? C2 H2A 0.9300 . ? C3 C4 1.469(7) . ? C3 C11 1.502(7) . ? C4 C5 1.352(7) . ? C4 H4A 0.9300 . ? C5 N1 1.331(5) . ? C5 C6 1.471(7) . ? C6 N2 1.339(4) . ? C6 C7 1.432(7) . ? C7 C8 1.424(7) . ? C7 H7A 0.9300 . ? C8 C9 1.329(7) . ? C8 C12 1.494(7) . ? C9 C10 1.400(8) . ? C9 H9A 0.9300 . ? C10 N2 1.353(5) . ? C10 H10E 0.9300 . ? C11 O1 1.262(5) . ? C11 O2 1.274(5) . ? C11 Eu1 3.160(5) 2_666 ? C12 O4 1.191(6) . ? C12 O3 1.220(5) . ? C13 C14 1.313(7) . ? C13 N3 1.438(5) . ? C13 H13E 0.9300 . ? C14 C15 1.414(7) . ? C14 H14E 0.9300 . ? C15 C16 1.350(7) . ? C15 C23 1.463(8) . ? C16 C17 1.400(7) . ? C16 H16E 0.9300 . ? C17 N3 1.349(5) . ? C17 C18 1.468(7) . ? C18 C19 1.396(7) . ? C18 N4 1.422(5) . ? C19 C20 1.374(7) . ? C19 H19E 0.9300 . ? C20 C21 1.333(7) . ? C20 C24 1.467(7) . ? C21 C22 1.385(7) . ? C21 H21D 0.9300 . ? C22 N4 1.288(5) . ? C22 H22C 0.9300 . ? C23 O5 1.267(6) . ? C23 O6 1.270(6) . ? C24 O7 1.237(5) . ? C24 O8 1.301(5) . ? C24 Eu2 3.202(5) 1_655 ? C25 N5 1.344(5) . ? C25 C26 1.397(7) . ? C25 H25E 0.9300 . ? C26 C27 1.359(8) . ? C26 H26A 0.9300 . ? C27 C28 1.482(7) . ? C27 C35 1.520(7) . ? C28 C29 1.357(7) . ? C28 H28A 0.9300 . ? C29 N5 1.394(5) . ? C29 C30 1.463(6) . ? C30 C31 1.340(8) . ? C30 N6 1.404(5) . ? C31 C32 1.440(7) . ? C31 H31A 0.9300 . ? C32 C33 1.392(8) . ? C32 C36 1.504(7) . ? C33 C34 1.358(8) . ? C33 H33A 0.9300 . ? C34 N6 1.372(6) . ? C34 H34A 0.9300 . ? C35 O9 1.227(6) . ? C35 O10 1.256(5) . ? C36 O12 1.211(5) . ? C36 O11 1.258(6) . ? Co1 N1 1.874(4) . ? Co1 N4 1.916(4) . ? Co1 N2 1.924(4) . ? Co1 N3 1.942(4) . ? Co1 N6 1.947(4) . ? Co1 N5 1.954(4) . ? Eu1 O1 2.277(3) . ? Eu1 O12 2.286(3) 2_676 ? Eu1 O10 2.291(3) 2_776 ? Eu1 O2 2.305(3) 2_666 ? Eu1 O2W 2.396(4) . ? Eu1 O11 2.421(4) 1_545 ? Eu1 O3W 2.429(4) . ? Eu1 O1W 2.476(4) . ? Eu1 C11 3.160(5) 2_666 ? Eu2 O4 2.319(4) 2_565 ? Eu2 O7 2.346(3) 2_665 ? Eu2 O5 2.347(4) 1_445 ? Eu2 O3 2.380(4) . ? Eu2 O5W 2.386(4) . ? Eu2 O8 2.399(4) 1_455 ? Eu2 O4W 2.441(4) . ? Eu2 O6W 2.454(4) . ? Eu2 C24 3.202(5) 1_455 ? N7 O73 1.208(6) . ? N7 O71 1.219(6) . ? N7 O72 1.232(6) . ? N8 O82 1.220(7) . ? N8 O83 1.222(6) . ? N8 O81 1.245(7) . ? N9 O91 1.200(6) . ? N9 O92 1.228(6) . ? N9 O93 1.236(6) . ? O2 Eu1 2.305(3) 2_666 ? O4 Eu2 2.319(4) 2_565 ? O5 Eu2 2.347(4) 1_665 ? O7 Eu2 2.346(3) 2_665 ? O8 Eu2 2.399(4) 1_655 ? O10 Eu1 2.291(3) 2_776 ? O11 Eu1 2.421(4) 1_565 ? O12 Eu1 2.286(3) 2_676 ? O1W H1X 0.9625 . ? O1W H1Y 0.9610 . ? O2W H2X 0.9615 . ? O2W H2Y 0.9632 . ? O3W H3X 0.9614 . ? O3W H3Y 0.9645 . ? O4W H4X 0.9610 . ? O4W H4Y 0.9623 . ? O5W H5X 0.9633 . ? O5W H5Y 0.9616 . ? O6W H6X 0.9318 . ? O6W H6Y 0.7592 . ? O7W H7X 0.8522 . ? O7W H7Y 0.8537 . ? O8W H8X 0.8511 . ? O8W H8Y 0.8522 . ? O9W H9X 0.8525 . ? O9W H9Y 0.8519 . ? O10W H10X 0.8534 . ? O10W H10Y 0.8522 . ? O11W H11X 0.8533 . ? O11W H11Y 0.8536 . ? O12W H12X 0.8534 . ? O12W H12Y 0.8509 . ? O13W H13X 0.8524 . ? O13W H13Y 0.8533 . ? 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 N1 C1 C2 122.2(4) . . ? N1 C1 H1A 118.9 . . ? C2 C1 H1A 118.9 . . ? C3 C2 C1 118.0(5) . . ? C3 C2 H2A 121.0 . . ? C1 C2 H2A 121.0 . . ? C2 C3 C4 118.2(5) . . ? C2 C3 C11 122.1(5) . . ? C4 C3 C11 119.7(5) . . ? C5 C4 C3 119.9(5) . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? N1 C5 C4 123.8(5) . . ? N1 C5 C6 110.5(4) . . ? C4 C5 C6 125.5(5) . . ? N2 C6 C7 119.8(4) . . ? N2 C6 C5 116.2(4) . . ? C7 C6 C5 123.9(4) . . ? C8 C7 C6 120.9(4) . . ? C8 C7 H7A 119.6 . . ? C6 C7 H7A 119.6 . . ? C9 C8 C7 116.3(5) . . ? C9 C8 C12 123.1(5) . . ? C7 C8 C12 120.5(4) . . ? C8 C9 C10 121.4(5) . . ? C8 C9 H9A 119.3 . . ? C10 C9 H9A 119.3 . . ? N2 C10 C9 122.8(4) . . ? N2 C10 H10E 118.6 . . ? C9 C10 H10E 118.6 . . ? O1 C11 O2 122.3(4) . . ? O1 C11 C3 116.0(4) . . ? O2 C11 C3 121.7(4) . . ? O1 C11 Eu1 83.8(2) . 2_666 ? C3 C11 Eu1 160.2(4) . 2_666 ? O4 C12 O3 126.0(5) . . ? O4 C12 C8 116.1(4) . . ? O3 C12 C8 117.7(5) . . ? C14 C13 N3 120.2(4) . . ? C14 C13 H13E 119.9 . . ? N3 C13 H13E 119.9 . . ? C13 C14 C15 121.9(5) . . ? C13 C14 H14E 119.1 . . ? C15 C14 H14E 119.1 . . ? C16 C15 C14 119.1(5) . . ? C16 C15 C23 120.2(5) . . ? C14 C15 C23 120.6(4) . . ? C15 C16 C17 118.8(5) . . ? C15 C16 H16E 120.6 . . ? C17 C16 H16E 120.6 . . ? N3 C17 C16 122.9(4) . . ? N3 C17 C18 113.6(4) . . ? C16 C17 C18 123.4(5) . . ? C19 C18 N4 120.6(4) . . ? C19 C18 C17 124.9(5) . . ? N4 C18 C17 113.7(4) . . ? C20 C19 C18 120.2(5) . . ? C20 C19 H19E 119.9 . . ? C18 C19 H19E 119.9 . . ? C21 C20 C19 119.7(5) . . ? C21 C20 C24 123.2(5) . . ? C19 C20 C24 116.5(5) . . ? C20 C21 C22 116.7(5) . . ? C20 C21 H21D 121.7 . . ? C22 C21 H21D 121.7 . . ? N4 C22 C21 129.6(5) . . ? N4 C22 H22C 115.2 . . ? C21 C22 H22C 115.2 . . ? O5 C23 O6 121.7(5) . . ? O5 C23 C15 122.9(5) . . ? O6 C23 C15 115.4(5) . . ? O7 C24 O8 122.5(4) . . ? O7 C24 C20 122.1(4) . . ? O8 C24 C20 115.1(4) . . ? O7 C24 Eu2 80.8(2) . 1_655 ? C20 C24 Eu2 154.8(4) . 1_655 ? N5 C25 C26 122.1(5) . . ? N5 C25 H25E 119.0 . . ? C26 C25 H25E 119.0 . . ? C27 C26 C25 117.3(6) . . ? C27 C26 H26A 121.3 . . ? C25 C26 H26A 121.3 . . ? C26 C27 C28 122.0(5) . . ? C26 C27 C35 121.4(5) . . ? C28 C27 C35 116.6(5) . . ? C29 C28 C27 115.6(4) . . ? C29 C28 H28A 122.2 . . ? C27 C28 H28A 122.2 . . ? C28 C29 N5 121.9(4) . . ? C28 C29 C30 123.4(4) . . ? N5 C29 C30 114.6(4) . . ? C31 C30 N6 120.4(4) . . ? C31 C30 C29 125.4(5) . . ? N6 C30 C29 114.2(4) . . ? C30 C31 C32 119.8(5) . . ? C30 C31 H31A 120.1 . . ? C32 C31 H31A 120.1 . . ? C33 C32 C31 117.3(5) . . ? C33 C32 C36 119.0(5) . . ? C31 C32 C36 123.6(5) . . ? C34 C33 C32 122.8(5) . . ? C34 C33 H33A 118.6 . . ? C32 C33 H33A 118.6 . . ? C33 C34 N6 118.5(5) . . ? C33 C34 H34A 120.8 . . ? N6 C34 H34A 120.8 . . ? O9 C35 O10 122.5(4) . . ? O9 C35 C27 117.9(4) . . ? O10 C35 C27 119.4(5) . . ? O12 C36 O11 124.4(4) . . ? O12 C36 C32 121.1(5) . . ? O11 C36 C32 113.2(4) . . ? N1 Co1 N4 91.38(18) . . ? N1 Co1 N2 84.14(19) . . ? N4 Co1 N2 86.55(18) . . ? N1 Co1 N3 174.89(18) . . ? N4 Co1 N3 84.50(18) . . ? N2 Co1 N3 92.59(18) . . ? N1 Co1 N6 90.46(17) . . ? N4 Co1 N6 177.53(17) . . ? N2 Co1 N6 95.28(18) . . ? N3 Co1 N6 93.76(16) . . ? N1 Co1 N5 98.22(19) . . ? N4 Co1 N5 93.53(19) . . ? N2 Co1 N5 177.64(18) . . ? N3 Co1 N5 85.07(18) . . ? N6 Co1 N5 84.58(18) . . ? O1 Eu1 O12 74.60(12) . 2_676 ? O1 Eu1 O10 85.18(13) . 2_776 ? O12 Eu1 O10 84.78(13) 2_676 2_776 ? O1 Eu1 O2 119.14(13) . 2_666 ? O12 Eu1 O2 78.05(13) 2_676 2_666 ? O10 Eu1 O2 144.29(13) 2_776 2_666 ? O1 Eu1 O2W 145.39(14) . . ? O12 Eu1 O2W 139.65(13) 2_676 . ? O10 Eu1 O2W 100.26(14) 2_776 . ? O2 Eu1 O2W 74.97(13) 2_666 . ? O1 Eu1 O11 74.79(13) . 1_545 ? O12 Eu1 O11 121.13(12) 2_676 1_545 ? O10 Eu1 O11 139.96(12) 2_776 1_545 ? O2 Eu1 O11 74.96(12) 2_666 1_545 ? O2W Eu1 O11 79.69(14) . 1_545 ? O1 Eu1 O3W 77.30(13) . . ? O12 Eu1 O3W 144.24(13) 2_676 . ? O10 Eu1 O3W 71.16(13) 2_776 . ? O2 Eu1 O3W 135.96(13) 2_666 . ? O2W Eu1 O3W 72.41(14) . . ? O11 Eu1 O3W 70.80(12) 1_545 . ? O1 Eu1 O1W 142.14(13) . . ? O12 Eu1 O1W 74.70(13) 2_676 . ? O10 Eu1 O1W 70.48(12) 2_776 . ? O2 Eu1 O1W 74.85(13) 2_666 . ? O2W Eu1 O1W 69.67(14) . . ? O11 Eu1 O1W 141.41(12) 1_545 . ? O3W Eu1 O1W 118.70(14) . . ? O1 Eu1 C11 99.01(10) . 2_666 ? O12 Eu1 C11 69.05(9) 2_676 2_666 ? O10 Eu1 C11 151.04(9) 2_776 2_666 ? O2 Eu1 C11 20.16(10) 2_666 2_666 ? O2W Eu1 C11 92.43(10) . 2_666 ? O11 Eu1 C11 67.76(9) 1_545 2_666 ? O3W Eu1 C11 137.78(9) . 2_666 ? O1W Eu1 C11 90.16(9) . 2_666 ? O1 Eu1 Eu1 46.30(9) . 2_666 ? O12 Eu1 Eu1 61.20(9) 2_676 2_666 ? O10 Eu1 Eu1 124.70(9) 2_776 2_666 ? O2 Eu1 Eu1 72.87(9) 2_666 2_666 ? O2W Eu1 Eu1 134.26(10) . 2_666 ? O11 Eu1 Eu1 61.17(8) 1_545 2_666 ? O3W Eu1 Eu1 111.69(10) . 2_666 ? O1W Eu1 Eu1 129.34(10) . 2_666 ? C11 Eu1 Eu1 52.72(10) 2_666 2_666 ? O4 Eu2 O7 74.21(12) 2_565 2_665 ? O4 Eu2 O5 76.89(12) 2_565 1_445 ? O7 Eu2 O5 144.04(12) 2_665 1_445 ? O4 Eu2 O3 119.97(12) 2_565 . ? O7 Eu2 O3 74.82(12) 2_665 . ? O5 Eu2 O3 139.54(12) 1_445 . ? O4 Eu2 O5W 142.11(14) 2_565 . ? O7 Eu2 O5W 81.36(13) 2_665 . ? O5 Eu2 O5W 110.43(13) 1_445 . ? O3 Eu2 O5W 79.44(13) . . ? O4 Eu2 O8 76.91(13) 2_565 1_455 ? O7 Eu2 O8 120.74(12) 2_665 1_455 ? O5 Eu2 O8 71.72(12) 1_445 1_455 ? O3 Eu2 O8 76.84(12) . 1_455 ? O5W Eu2 O8 140.98(14) . 1_455 ? O4 Eu2 O4W 141.62(13) 2_565 . ? O7 Eu2 O4W 143.60(13) 2_665 . ? O5 Eu2 O4W 69.65(13) 1_445 . ? O3 Eu2 O4W 78.26(12) . . ? O5W Eu2 O4W 69.91(14) . . ? O8 Eu2 O4W 75.21(13) 1_455 . ? O4 Eu2 O6W 70.51(13) 2_565 . ? O7 Eu2 O6W 75.50(13) 2_665 . ? O5 Eu2 O6W 75.01(13) 1_445 . ? O3 Eu2 O6W 143.57(13) . . ? O5W Eu2 O6W 75.65(14) . . ? O8 Eu2 O6W 137.61(13) 1_455 . ? O4W Eu2 O6W 116.36(13) . . ? O4 Eu2 C24 69.90(10) 2_565 1_455 ? O7 Eu2 C24 99.56(10) 2_665 1_455 ? O5 Eu2 C24 90.04(10) 1_445 1_455 ? O3 Eu2 C24 66.32(10) . 1_455 ? O5W Eu2 C24 143.91(10) . 1_455 ? O8 Eu2 C24 21.27(10) 1_455 1_455 ? O4W Eu2 C24 91.46(9) . 1_455 ? O6W Eu2 C24 139.89(9) . 1_455 ? O4 Eu2 Eu2 61.34(9) 2_565 2_565 ? O7 Eu2 Eu2 46.06(8) 2_665 2_565 ? O5 Eu2 Eu2 130.99(8) 1_445 2_565 ? O3 Eu2 Eu2 59.99(8) . 2_565 ? O5W Eu2 Eu2 118.18(10) . 2_565 ? O8 Eu2 Eu2 74.69(8) 1_455 2_565 ? O4W Eu2 Eu2 132.78(9) . 2_565 ? O6W Eu2 Eu2 110.46(10) . 2_565 ? C24 Eu2 Eu2 53.50(10) 1_455 2_565 ? C5 N1 C1 117.6(3) . . ? C5 N1 Co1 116.5(3) . . ? C1 N1 Co1 125.9(3) . . ? C6 N2 C10 118.4(3) . . ? C6 N2 Co1 110.4(3) . . ? C10 N2 Co1 129.4(3) . . ? C17 N3 C13 117.1(3) . . ? C17 N3 Co1 114.7(2) . . ? C13 N3 Co1 127.8(3) . . ? C22 N4 C18 113.1(3) . . ? C22 N4 Co1 134.5(3) . . ? C18 N4 Co1 112.5(2) . . ? C25 N5 C29 120.5(3) . . ? C25 N5 Co1 126.4(3) . . ? C29 N5 Co1 112.8(3) . . ? C34 N6 C30 121.2(3) . . ? C34 N6 Co1 125.8(3) . . ? C30 N6 Co1 113.1(2) . . ? O73 N7 O71 120.6(5) . . ? O73 N7 O72 118.1(5) . . ? O71 N7 O72 121.2(5) . . ? O82 N8 O83 121.4(6) . . ? O82 N8 O81 116.7(5) . . ? O83 N8 O81 121.7(6) . . ? O91 N9 O92 120.9(5) . . ? O91 N9 O93 120.4(5) . . ? O92 N9 O93 118.7(5) . . ? C11 O1 Eu1 176.9(3) . . ? C11 O2 Eu1 121.3(2) . 2_666 ? C12 O3 Eu2 142.0(3) . . ? C12 O4 Eu2 143.9(2) . 2_565 ? C23 O5 Eu2 140.2(3) . 1_665 ? C24 O7 Eu2 178.4(3) . 2_665 ? C24 O8 Eu2 116.7(2) . 1_655 ? C35 O10 Eu1 144.5(3) . 2_776 ? C36 O11 Eu1 141.1(2) . 1_565 ? C36 O12 Eu1 144.4(3) . 2_676 ? Eu1 O1W H1X 109.6 . . ? Eu1 O1W H1Y 109.4 . . ? H1X O1W H1Y 109.4 . . ? Eu1 O2W H2X 109.8 . . ? Eu1 O2W H2Y 109.0 . . ? H2X O2W H2Y 109.3 . . ? Eu1 O3W H3X 109.1 . . ? Eu1 O3W H3Y 109.4 . . ? H3X O3W H3Y 109.5 . . ? Eu2 O4W H4X 109.5 . . ? Eu2 O4W H4Y 109.6 . . ? H4X O4W H4Y 109.4 . . ? Eu2 O5W H5X 109.3 . . ? Eu2 O5W H5Y 109.6 . . ? H5X O5W H5Y 109.6 . . ? Eu2 O6W H6X 106.7 . . ? Eu2 O6W H6Y 121.1 . . ? H6X O6W H6Y 103.6 . . ? H7X O7W H7Y 106.5 . . ? H8X O8W H8Y 109.4 . . ? H9X O9W H9Y 109.4 . . ? H10X O10W H10Y 109.4 . . ? H11X O11W H11Y 109.6 . . ? H12X O12W H12Y 109.4 . . ? H13X O13W H13Y 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C1 C2 C3 3.4(9) . . . . ? C1 C2 C3 C4 -3.7(8) . . . . ? C1 C2 C3 C11 178.0(5) . . . . ? C2 C3 C4 C5 0.0(7) . . . . ? C11 C3 C4 C5 178.3(4) . . . . ? C3 C4 C5 N1 4.7(7) . . . . ? C3 C4 C5 C6 178.9(5) . . . . ? N1 C5 C6 N2 -13.3(6) . . . . ? C4 C5 C6 N2 171.9(4) . . . . ? N1 C5 C6 C7 168.4(4) . . . . ? C4 C5 C6 C7 -6.4(8) . . . . ? N2 C6 C7 C8 -0.2(8) . . . . ? C5 C6 C7 C8 178.1(5) . . . . ? C6 C7 C8 C9 -4.5(8) . . . . ? C6 C7 C8 C12 179.7(5) . . . . ? C7 C8 C9 C10 8.0(8) . . . . ? C12 C8 C9 C10 -176.3(5) . . . . ? C8 C9 C10 N2 -7.4(8) . . . . ? C2 C3 C11 O1 -20.3(7) . . . . ? C4 C3 C11 O1 161.4(4) . . . . ? C2 C3 C11 O2 158.9(5) . . . . ? C4 C3 C11 O2 -19.4(7) . . . . ? C2 C3 C11 Eu1 161.1(8) . . . 2_666 ? C4 C3 C11 Eu1 -17.1(12) . . . 2_666 ? C9 C8 C12 O4 -6.9(8) . . . . ? C7 C8 C12 O4 168.6(5) . . . . ? C9 C8 C12 O3 177.8(5) . . . . ? C7 C8 C12 O3 -6.7(8) . . . . ? N3 C13 C14 C15 1.0(8) . . . . ? C13 C14 C15 C16 -1.7(8) . . . . ? C13 C14 C15 C23 -177.5(5) . . . . ? C14 C15 C16 C17 0.2(8) . . . . ? C23 C15 C16 C17 176.1(5) . . . . ? C15 C16 C17 N3 2.0(8) . . . . ? C15 C16 C17 C18 177.3(5) . . . . ? N3 C17 C18 C19 178.5(5) . . . . ? C16 C17 C18 C19 2.8(9) . . . . ? N3 C17 C18 N4 -11.6(6) . . . . ? C16 C17 C18 N4 172.7(5) . . . . ? N4 C18 C19 C20 2.8(8) . . . . ? C17 C18 C19 C20 172.1(5) . . . . ? C18 C19 C20 C21 -4.6(8) . . . . ? C18 C19 C20 C24 -176.4(5) . . . . ? C19 C20 C21 C22 3.7(8) . . . . ? C24 C20 C21 C22 174.9(5) . . . . ? C20 C21 C22 N4 -1.1(8) . . . . ? C16 C15 C23 O5 -151.0(5) . . . . ? C14 C15 C23 O5 24.8(8) . . . . ? C16 C15 C23 O6 26.4(8) . . . . ? C14 C15 C23 O6 -157.9(5) . . . . ? C21 C20 C24 O7 179.8(5) . . . . ? C19 C20 C24 O7 -8.7(8) . . . . ? C21 C20 C24 O8 -5.9(8) . . . . ? C19 C20 C24 O8 165.6(5) . . . . ? C21 C20 C24 Eu2 -27.1(12) . . . 1_655 ? C19 C20 C24 Eu2 144.3(7) . . . 1_655 ? N5 C25 C26 C27 -7.5(8) . . . . ? C25 C26 C27 C28 8.9(8) . . . . ? C25 C26 C27 C35 -171.7(5) . . . . ? C26 C27 C28 C29 -6.1(7) . . . . ? C35 C27 C28 C29 174.5(4) . . . . ? C27 C28 C29 N5 1.6(6) . . . . ? C27 C28 C29 C30 176.9(4) . . . . ? C28 C29 C30 C31 -3.7(8) . . . . ? N5 C29 C30 C31 172.0(5) . . . . ? C28 C29 C30 N6 176.4(4) . . . . ? N5 C29 C30 N6 -7.9(6) . . . . ? N6 C30 C31 C32 0.8(8) . . . . ? C29 C30 C31 C32 -179.0(5) . . . . ? C30 C31 C32 C33 -3.5(8) . . . . ? C30 C31 C32 C36 179.0(5) . . . . ? C31 C32 C33 C34 2.7(8) . . . . ? C36 C32 C33 C34 -179.7(5) . . . . ? C32 C33 C34 N6 0.8(8) . . . . ? C26 C27 C35 O9 -18.1(8) . . . . ? C28 C27 C35 O9 161.3(4) . . . . ? C26 C27 C35 O10 166.3(5) . . . . ? C28 C27 C35 O10 -14.2(7) . . . . ? C33 C32 C36 O12 -17.5(8) . . . . ? C31 C32 C36 O12 160.0(5) . . . . ? C33 C32 C36 O11 175.2(5) . . . . ? C31 C32 C36 O11 -7.3(8) . . . . ? C4 C5 N1 C1 -5.1(6) . . . . ? C6 C5 N1 C1 -180.0(4) . . . . ? C4 C5 N1 Co1 177.6(4) . . . . ? C6 C5 N1 Co1 2.7(4) . . . . ? C2 C1 N1 C5 0.9(7) . . . . ? C2 C1 N1 Co1 178.0(4) . . . . ? N4 Co1 N1 C5 -81.4(3) . . . . ? N2 Co1 N1 C5 5.0(3) . . . . ? N6 Co1 N1 C5 100.2(3) . . . . ? N5 Co1 N1 C5 -175.2(3) . . . . ? N4 Co1 N1 C1 101.5(3) . . . . ? N2 Co1 N1 C1 -172.1(3) . . . . ? N6 Co1 N1 C1 -76.8(3) . . . . ? N5 Co1 N1 C1 7.8(4) . . . . ? C7 C6 N2 C10 1.2(6) . . . . ? C5 C6 N2 C10 -177.2(4) . . . . ? C7 C6 N2 Co1 -164.7(4) . . . . ? C5 C6 N2 Co1 17.0(5) . . . . ? C9 C10 N2 C6 2.3(6) . . . . ? C9 C10 N2 Co1 165.1(3) . . . . ? N1 Co1 N2 C6 -12.0(3) . . . . ? N4 Co1 N2 C6 79.7(3) . . . . ? N3 Co1 N2 C6 164.0(3) . . . . ? N6 Co1 N2 C6 -102.0(3) . . . . ? N1 Co1 N2 C10 -175.9(4) . . . . ? N4 Co1 N2 C10 -84.2(4) . . . . ? N3 Co1 N2 C10 0.2(4) . . . . ? N6 Co1 N2 C10 94.2(4) . . . . ? C16 C17 N3 C13 -2.6(6) . . . . ? C18 C17 N3 C13 -178.4(4) . . . . ? C16 C17 N3 Co1 -175.7(4) . . . . ? C18 C17 N3 Co1 8.6(5) . . . . ? C14 C13 N3 C17 1.1(6) . . . . ? C14 C13 N3 Co1 173.1(4) . . . . ? N4 Co1 N3 C17 -2.9(3) . . . . ? N2 Co1 N3 C17 -89.2(3) . . . . ? N6 Co1 N3 C17 175.3(3) . . . . ? N5 Co1 N3 C17 91.1(3) . . . . ? N4 Co1 N3 C13 -175.1(3) . . . . ? N2 Co1 N3 C13 98.6(3) . . . . ? N6 Co1 N3 C13 3.2(3) . . . . ? N5 Co1 N3 C13 -81.0(3) . . . . ? C21 C22 N4 C18 -0.6(6) . . . . ? C21 C22 N4 Co1 179.7(4) . . . . ? C19 C18 N4 C22 -0.2(6) . . . . ? C17 C18 N4 C22 -170.6(4) . . . . ? C19 C18 N4 Co1 179.5(4) . . . . ? C17 C18 N4 Co1 9.1(5) . . . . ? N1 Co1 N4 C22 -7.0(4) . . . . ? N2 Co1 N4 C22 -91.1(4) . . . . ? N3 Co1 N4 C22 176.0(4) . . . . ? N5 Co1 N4 C22 91.3(4) . . . . ? N1 Co1 N4 C18 173.3(3) . . . . ? N2 Co1 N4 C18 89.3(3) . . . . ? N3 Co1 N4 C18 -3.6(3) . . . . ? N5 Co1 N4 C18 -88.3(3) . . . . ? C26 C25 N5 C29 3.3(6) . . . . ? C26 C25 N5 Co1 177.1(4) . . . . ? C28 C29 N5 C25 -0.4(6) . . . . ? C30 C29 N5 C25 -176.1(4) . . . . ? C28 C29 N5 Co1 -174.9(4) . . . . ? C30 C29 N5 Co1 9.3(4) . . . . ? N1 Co1 N5 C25 89.9(4) . . . . ? N4 Co1 N5 C25 -2.0(4) . . . . ? N3 Co1 N5 C25 -86.2(4) . . . . ? N6 Co1 N5 C25 179.5(4) . . . . ? N1 Co1 N5 C29 -96.0(3) . . . . ? N4 Co1 N5 C29 172.1(3) . . . . ? N3 Co1 N5 C29 88.0(3) . . . . ? N6 Co1 N5 C29 -6.3(3) . . . . ? C33 C34 N6 C30 -3.6(6) . . . . ? C33 C34 N6 Co1 176.5(3) . . . . ? C31 C30 N6 C34 2.8(7) . . . . ? C29 C30 N6 C34 -177.3(4) . . . . ? C31 C30 N6 Co1 -177.3(4) . . . . ? C29 C30 N6 Co1 2.6(5) . . . . ? N1 Co1 N6 C34 -79.9(3) . . . . ? N2 Co1 N6 C34 4.2(3) . . . . ? N3 Co1 N6 C34 97.2(3) . . . . ? N5 Co1 N6 C34 -178.1(3) . . . . ? N1 Co1 N6 C30 100.2(3) . . . . ? N2 Co1 N6 C30 -175.7(2) . . . . ? N3 Co1 N6 C30 -82.7(2) . . . . ? N5 Co1 N6 C30 1.9(2) . . . . ? O1 C11 O2 Eu1 -2.0(5) . . . 2_666 ? C3 C11 O2 Eu1 178.8(3) . . . 2_666 ? O4 C12 O3 Eu2 25.2(10) . . . . ? C8 C12 O3 Eu2 -160.0(3) . . . . ? O4 Eu2 O3 C12 -40.1(5) 2_565 . . . ? O7 Eu2 O3 C12 21.1(5) 2_665 . . . ? O5 Eu2 O3 C12 -145.9(5) 1_445 . . . ? O5W Eu2 O3 C12 104.9(5) . . . . ? O8 Eu2 O3 C12 -106.3(5) 1_455 . . . ? O4W Eu2 O3 C12 176.3(5) . . . . ? O6W Eu2 O3 C12 57.5(5) . . . . ? C24 Eu2 O3 C12 -86.8(5) 1_455 . . . ? Eu2 Eu2 O3 C12 -26.6(5) 2_565 . . . ? O3 C12 O4 Eu2 15.0(10) . . . 2_565 ? C8 C12 O4 Eu2 -159.9(3) . . . 2_565 ? O6 C23 O5 Eu2 -16.0(8) . . . 1_665 ? C15 C23 O5 Eu2 161.2(3) . . . 1_665 ? O7 C24 O8 Eu2 7.6(5) . . . 1_655 ? C20 C24 O8 Eu2 -166.7(3) . . . 1_655 ? O9 C35 O10 Eu1 46.3(7) . . . 2_776 ? C27 C35 O10 Eu1 -138.4(4) . . . 2_776 ? O12 C36 O11 Eu1 -0.7(10) . . . 1_565 ? C32 C36 O11 Eu1 166.1(3) . . . 1_565 ? O11 C36 O12 Eu1 -38.3(10) . . . 2_676 ? C32 C36 O12 Eu1 155.9(3) . . . 2_676 ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 1.096 _refine_diff_density_min -1.261 _refine_diff_density_rms 0.108