# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Dr Jinkui Tang' _publ_contact_author_email tang@ciac.jl.cn _publ_section_title ; Heterobimetallic hexanuclear [MnIII4LnIII2] clusters: A rare MnIII4NdIII2 example exhibits slow relaxation of magnetization ; _publ_author_name 'Dr Jinkui Tang' data_1 #TrackingRef '- Mn4Ln2.cif' _database_code_depnum_ccdc_archive 'CCDC 844897' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H116 Cl2 La2 Mn4 N4 O48' _chemical_formula_weight 2326.13 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' Mn Mn 0.3368 0.7283 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.3143(7) _cell_length_b 22.1979(11) _cell_length_c 16.4153(7) _cell_angle_alpha 90.00 _cell_angle_beta 106.2960(10) _cell_angle_gamma 90.00 _cell_volume 4656.6(4) _cell_formula_units_Z 2 _cell_measurement_temperature 176(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Black _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.659 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2368 _exptl_absorpt_coefficient_mu 1.577 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6938 _exptl_absorpt_correction_T_max 0.7432 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 176(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30473 _diffrn_reflns_av_R_equivalents 0.0409 _diffrn_reflns_av_sigmaI/netI 0.0428 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 26.02 _reflns_number_total 9156 _reflns_number_gt 7456 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+5.6739P] 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 9156 _refine_ls_number_parameters 598 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0517 _refine_ls_R_factor_gt 0.0381 _refine_ls_wR_factor_ref 0.1127 _refine_ls_wR_factor_gt 0.1003 _refine_ls_goodness_of_fit_ref 1.071 _refine_ls_restrained_S_all 1.071 _refine_ls_shift/su_max 0.003 _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 La1 La 0.284856(17) 0.561931(10) 0.389099(14) 0.01892(8) Uani 1 1 d . . . Mn1 Mn 0.23713(5) 0.71341(3) 0.42142(4) 0.02250(15) Uani 1 1 d . . . Mn2 Mn 0.42608(4) 0.45037(3) 0.53015(4) 0.01774(14) Uani 1 1 d . . . Cl1 Cl 0.19891(10) 0.34893(6) 0.95912(8) 0.0409(3) Uani 1 1 d . . . N1 N 0.0953(3) 0.74245(15) 0.4209(2) 0.0226(7) Uani 1 1 d . B . N2 N 0.4179(2) 0.36088(14) 0.5306(2) 0.0204(7) Uani 1 1 d . . . O1 O 0.2869(2) 0.79221(13) 0.4183(2) 0.0332(7) Uani 1 1 d . B . O2 O 0.4104(3) 0.8864(2) 0.4580(4) 0.0782(15) Uani 1 1 d . . . O3 O -0.1196(2) 0.65611(14) 0.4724(2) 0.0339(7) Uani 1 1 d . . . H3A H -0.0788 0.6296 0.4998 0.051 Uiso 1 1 calc R . . O4 O -0.0806(3) 0.72864(15) 0.2805(2) 0.0432(9) Uani 1 1 d . . . H4A H -0.1097 0.7203 0.2294 0.065 Uiso 1 1 calc R . . O5 O 0.1793(2) 0.63806(12) 0.43132(18) 0.0248(6) Uani 1 1 d . . . O6 O 0.3394(2) 0.45251(12) 0.41525(17) 0.0207(6) Uani 1 1 d . . . O7 O 0.2842(2) 0.48412(13) 0.25616(17) 0.0273(6) Uani 1 1 d . . . O8 O 0.6384(2) 0.32989(12) 0.58000(18) 0.0232(6) Uani 1 1 d . . . O9 O 0.3012(2) 0.31842(13) 0.64502(19) 0.0298(7) Uani 1 1 d . . . H9 H 0.3110 0.3493 0.6758 0.045 Uiso 1 1 calc R . . O10 O 0.5328(2) 0.43760(11) 0.63247(17) 0.0203(6) Uani 1 1 d . . . O11 O 0.3027(2) 0.45565(13) 0.58906(19) 0.0272(7) Uani 1 1 d . . . O12 O 0.2040(2) 0.51916(13) 0.49522(18) 0.0280(7) Uani 1 1 d . . . O13 O 0.4341(2) 0.53773(12) 0.52439(16) 0.0194(6) Uani 1 1 d . . . O14 O 0.1032(2) 0.51525(14) 0.32232(19) 0.0325(7) Uani 1 1 d . . . H14A H 0.0766 0.4932 0.3613 0.039 Uiso 1 1 calc R . . O15 O 0.2201(2) 0.61784(13) 0.25634(18) 0.0299(7) Uani 1 1 d . . . O16 O 0.1921(2) 0.71473(13) 0.27780(18) 0.0281(7) Uani 1 1 d . . . O17 O 0.2978(3) 0.72390(16) 0.5671(2) 0.0400(8) Uani 1 1 d . . . H17 H 0.2575 0.7067 0.6007 0.048 Uiso 1 1 calc R . . O18 O 0.6888(5) 0.6165(3) 0.2137(3) 0.106(2) Uani 1 1 d . . . H18A H 0.6520 0.6377 0.1741 0.159 Uiso 1 1 calc R . . O19 O 0.9463(3) 0.59314(15) 0.6232(2) 0.0427(8) Uani 1 1 d . . . O20 O 0.2231(5) 0.68455(19) 0.6910(3) 0.0793(16) Uani 1 1 d . . . H20A H 0.2308 0.7119 0.7276 0.119 Uiso 1 1 calc R . . O21 O 0.2681(5) 0.4007(3) 0.9810(5) 0.120(2) Uani 1 1 d . A . O22 O 0.2610(6) 0.3040(3) 0.9987(5) 0.150(3) Uani 1 1 d . A . O23 O 0.1194(4) 0.3599(2) 0.9990(3) 0.0745(13) Uani 1 1 d . A . O24 O 0.1636(5) 0.3462(5) 0.8764(4) 0.181(4) Uani 1 1 d . A 1 C1 C 0.2423(4) 0.84315(19) 0.4306(3) 0.0300(10) Uani 1 1 d . . . C2 C 0.3060(4) 0.8951(2) 0.4495(4) 0.0438(12) Uani 1 1 d . B . C3 C 0.2622(5) 0.9505(2) 0.4582(4) 0.0456(13) Uani 1 1 d . . . H3 H 0.3058 0.9851 0.4698 0.055 Uiso 1 1 calc R B . C4 C 0.1570(4) 0.9567(2) 0.4504(3) 0.0388(12) Uani 1 1 d . B . H4 H 0.1281 0.9952 0.4549 0.047 Uiso 1 1 calc R . . C5 C 0.0942(4) 0.9062(2) 0.4359(3) 0.0337(10) Uani 1 1 d . . . H5 H 0.0219 0.9100 0.4319 0.040 Uiso 1 1 calc R B . C6 C 0.1361(3) 0.84878(18) 0.4270(3) 0.0260(9) Uani 1 1 d . B . C7 C 0.0667(3) 0.79798(18) 0.4195(3) 0.0250(9) Uani 1 1 d . . . H7 H -0.0052 0.8060 0.4132 0.030 Uiso 1 1 calc R B . C8 C 0.4765(8) 0.9331(6) 0.4667(15) 0.144(10) Uani 0.68(2) 1 d P B 1 C8' C 0.4606(18) 0.8865(9) 0.4074(17) 0.075(10) Uani 0.32(2) 1 d P B 2 C9 C 0.0194(3) 0.69219(18) 0.4161(3) 0.0241(9) Uani 1 1 d . . . C10 C -0.0616(3) 0.70794(19) 0.4639(3) 0.0280(9) Uani 1 1 d . B . H10A H -0.0253 0.7240 0.5208 0.034 Uiso 1 1 calc R . . H10B H -0.1097 0.7394 0.4323 0.034 Uiso 1 1 calc R . . C11 C -0.0328(3) 0.67614(19) 0.3235(3) 0.0300(10) Uani 1 1 d . B . H11A H 0.0200 0.6606 0.2967 0.036 Uiso 1 1 calc R . . H11B H -0.0861 0.6444 0.3201 0.036 Uiso 1 1 calc R . . C12 C 0.0878(3) 0.63944(19) 0.4594(3) 0.0262(9) Uani 1 1 d . B . H12A H 0.1070 0.6445 0.5218 0.031 Uiso 1 1 calc R . . H12B H 0.0488 0.6011 0.4447 0.031 Uiso 1 1 calc R . . C13 C 0.2871(3) 0.42316(19) 0.2723(3) 0.0248(9) Uani 1 1 d . . . C14 C 0.2630(3) 0.3787(2) 0.2105(3) 0.0313(10) Uani 1 1 d . . . H14 H 0.2417 0.3896 0.1522 0.038 Uiso 1 1 calc R . . C15 C 0.2697(4) 0.3189(2) 0.2335(3) 0.0332(10) Uani 1 1 d . . . H15 H 0.2516 0.2887 0.1909 0.040 Uiso 1 1 calc R . . C16 C 0.3023(3) 0.3026(2) 0.3172(3) 0.0316(10) Uani 1 1 d . . . H16 H 0.3069 0.2611 0.3322 0.038 Uiso 1 1 calc R . . C17 C 0.3290(3) 0.34660(18) 0.3812(3) 0.0237(9) Uani 1 1 d . . . C18 C 0.3185(3) 0.40794(17) 0.3585(2) 0.0193(8) Uani 1 1 d . . . C19 C 0.2803(5) 0.5016(2) 0.1714(3) 0.0495(14) Uani 1 1 d . . . H19A H 0.3397 0.4838 0.1558 0.074 Uiso 1 1 calc R . . H19B H 0.2838 0.5456 0.1681 0.074 Uiso 1 1 calc R . . H19C H 0.2148 0.4873 0.1322 0.074 Uiso 1 1 calc R . . C20 C 0.3735(3) 0.32696(18) 0.4682(3) 0.0240(9) Uani 1 1 d . . . H20 H 0.3692 0.2852 0.4796 0.029 Uiso 1 1 calc R . . C21 C 0.4714(3) 0.33384(18) 0.6156(3) 0.0237(9) Uani 1 1 d . . . C22 C 0.5648(3) 0.29638(18) 0.6081(3) 0.0256(9) Uani 1 1 d . . . H22A H 0.6000 0.2787 0.6642 0.031 Uiso 1 1 calc R . . H22B H 0.5390 0.2628 0.5680 0.031 Uiso 1 1 calc R . . C23 C 0.3978(3) 0.29237(19) 0.6474(3) 0.0281(9) Uani 1 1 d . . . H23A H 0.3851 0.2553 0.6124 0.034 Uiso 1 1 calc R . . H23B H 0.4333 0.2803 0.7066 0.034 Uiso 1 1 calc R . . C24 C 0.5051(3) 0.38734(18) 0.6757(3) 0.0234(9) Uani 1 1 d . . . H24A H 0.4471 0.3988 0.6993 0.028 Uiso 1 1 calc R . . H24B H 0.5657 0.3756 0.7235 0.028 Uiso 1 1 calc R . . C25 C 0.2208(3) 0.48660(18) 0.5598(3) 0.0255(9) Uani 1 1 d . . . C26 C 0.1382(4) 0.4852(2) 0.6059(3) 0.0427(13) Uani 1 1 d . . . H26A H 0.1382 0.5236 0.6355 0.064 Uiso 1 1 calc R . . H26B H 0.1528 0.4522 0.6473 0.064 Uiso 1 1 calc R . . H26C H 0.0695 0.4789 0.5651 0.064 Uiso 1 1 calc R . . C27 C 0.4302(3) 0.5731(2) 0.5971(3) 0.0295(10) Uani 1 1 d . . . H27A H 0.3579 0.5751 0.6002 0.044 Uiso 1 1 calc R . . H27B H 0.4558 0.6138 0.5917 0.044 Uiso 1 1 calc R . . H27C H 0.4743 0.5542 0.6488 0.044 Uiso 1 1 calc R . . C28 C 0.0349(4) 0.5161(2) 0.2382(3) 0.0419(12) Uani 1 1 d . . . H28A H 0.0453 0.5536 0.2100 0.063 Uiso 1 1 calc R . . H28B H -0.0378 0.5138 0.2402 0.063 Uiso 1 1 calc R . . H28C H 0.0503 0.4816 0.2064 0.063 Uiso 1 1 calc R . . C29 C 0.1851(3) 0.6694(2) 0.2309(3) 0.0277(9) Uani 1 1 d . . . C30 C 0.1307(4) 0.6752(2) 0.1379(3) 0.0464(13) Uani 1 1 d . . . H30A H 0.1801 0.6660 0.1052 0.070 Uiso 1 1 calc R . . H30B H 0.1048 0.7165 0.1255 0.070 Uiso 1 1 calc R . . H30C H 0.0718 0.6470 0.1222 0.070 Uiso 1 1 calc R . . C31 C 0.3905(4) 0.7541(3) 0.6089(4) 0.0611(17) Uani 1 1 d . . . H31A H 0.4146 0.7779 0.5677 0.092 Uiso 1 1 calc R . . H31B H 0.4443 0.7246 0.6359 0.092 Uiso 1 1 calc R . . H31C H 0.3774 0.7809 0.6522 0.092 Uiso 1 1 calc R . . C32 C 0.6649(9) 0.5534(5) 0.1953(6) 0.131(4) Uani 1 1 d . . . H32A H 0.7250 0.5334 0.1836 0.197 Uiso 1 1 calc R . . H32B H 0.6038 0.5499 0.1456 0.197 Uiso 1 1 calc R . . H32C H 0.6496 0.5342 0.2442 0.197 Uiso 1 1 calc R . . C33 C 0.9603(5) 0.6402(3) 0.6827(4) 0.0545(15) Uani 1 1 d . . . H33A H 0.9609 0.6237 0.7382 0.082 Uiso 1 1 calc R . . H33B H 0.9028 0.6691 0.6643 0.082 Uiso 1 1 calc R . . H33C H 1.0269 0.6605 0.6871 0.082 Uiso 1 1 calc R . . C34 C 0.2539(10) 0.6325(4) 0.7292(6) 0.142(5) Uani 1 1 d . . . H34A H 0.3236 0.6372 0.7692 0.213 Uiso 1 1 calc R . . H34B H 0.2567 0.6020 0.6867 0.213 Uiso 1 1 calc R . . H34C H 0.2043 0.6196 0.7600 0.213 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 La1 0.01896(13) 0.01965(13) 0.01761(13) 0.00192(9) 0.00422(9) 0.00221(8) Mn1 0.0217(3) 0.0209(3) 0.0261(3) 0.0032(2) 0.0086(3) 0.0041(2) Mn2 0.0192(3) 0.0182(3) 0.0156(3) 0.0011(2) 0.0045(2) 0.0011(2) Cl1 0.0456(7) 0.0421(7) 0.0377(7) 0.0094(5) 0.0164(6) 0.0031(5) N1 0.0239(18) 0.0230(18) 0.0215(18) 0.0030(14) 0.0072(14) 0.0022(14) N2 0.0191(17) 0.0210(17) 0.0216(17) 0.0037(14) 0.0063(14) 0.0025(13) O1 0.0314(17) 0.0257(16) 0.0455(19) 0.0035(14) 0.0155(15) 0.0016(12) O2 0.047(3) 0.058(3) 0.132(5) 0.021(3) 0.029(3) -0.003(2) O3 0.0269(16) 0.0363(17) 0.0391(19) 0.0080(14) 0.0102(14) 0.0038(13) O4 0.047(2) 0.046(2) 0.0262(18) 0.0030(15) -0.0064(15) 0.0153(16) O5 0.0220(15) 0.0221(14) 0.0329(16) 0.0047(12) 0.0121(13) 0.0035(11) O6 0.0248(15) 0.0202(14) 0.0153(14) -0.0022(11) 0.0026(11) 0.0010(11) O7 0.0384(17) 0.0262(15) 0.0163(14) 0.0022(12) 0.0063(13) 0.0006(13) O8 0.0201(14) 0.0250(15) 0.0262(15) 0.0037(12) 0.0090(12) 0.0015(11) O9 0.0226(15) 0.0319(16) 0.0370(18) 0.0044(13) 0.0117(13) 0.0010(12) O10 0.0205(14) 0.0225(14) 0.0183(14) 0.0032(11) 0.0060(11) 0.0010(10) O11 0.0273(16) 0.0293(16) 0.0286(16) 0.0073(13) 0.0138(13) 0.0057(12) O12 0.0276(16) 0.0299(16) 0.0287(16) 0.0082(13) 0.0113(13) 0.0054(12) O13 0.0230(14) 0.0198(13) 0.0162(14) -0.0021(11) 0.0066(11) 0.0000(11) O14 0.0276(16) 0.0413(18) 0.0254(16) 0.0001(13) 0.0024(13) -0.0095(13) O15 0.0387(17) 0.0287(16) 0.0196(15) 0.0047(12) 0.0038(13) 0.0058(13) O16 0.0317(17) 0.0283(16) 0.0243(16) 0.0050(13) 0.0082(13) 0.0070(12) O17 0.0363(19) 0.058(2) 0.0265(17) -0.0067(15) 0.0095(14) -0.0030(16) O18 0.140(6) 0.125(5) 0.082(4) -0.052(4) 0.079(4) -0.060(4) O19 0.056(2) 0.0339(19) 0.040(2) -0.0035(15) 0.0169(17) -0.0016(16) O20 0.156(5) 0.045(2) 0.059(3) -0.013(2) 0.067(3) -0.013(3) O21 0.123(5) 0.103(5) 0.140(6) -0.019(4) 0.048(4) -0.051(4) O22 0.175(7) 0.134(6) 0.139(6) 0.032(5) 0.042(5) 0.102(5) O23 0.070(3) 0.106(4) 0.058(3) -0.019(3) 0.037(2) -0.012(3) O24 0.079(4) 0.416(14) 0.044(3) -0.049(5) 0.009(3) 0.015(6) C1 0.036(3) 0.024(2) 0.029(2) 0.0024(18) 0.008(2) 0.0037(18) C2 0.042(3) 0.035(3) 0.054(3) 0.004(2) 0.013(3) -0.003(2) C3 0.058(4) 0.030(3) 0.047(3) -0.003(2) 0.010(3) -0.009(2) C4 0.057(3) 0.023(2) 0.035(3) -0.0019(19) 0.012(2) 0.007(2) C5 0.045(3) 0.028(2) 0.028(2) 0.0020(19) 0.010(2) 0.008(2) C6 0.035(2) 0.025(2) 0.017(2) 0.0035(16) 0.0051(18) 0.0058(17) C7 0.028(2) 0.028(2) 0.020(2) 0.0040(17) 0.0084(17) 0.0095(17) C8 0.031(6) 0.064(9) 0.32(3) 0.016(11) 0.020(9) -0.016(5) C8' 0.085(17) 0.044(13) 0.13(2) 0.000(12) 0.078(16) -0.005(10) C9 0.023(2) 0.026(2) 0.025(2) -0.0001(17) 0.0083(17) 0.0022(16) C10 0.027(2) 0.028(2) 0.031(2) -0.0006(18) 0.0111(19) 0.0037(17) C11 0.028(2) 0.030(2) 0.030(2) -0.0021(18) 0.0043(19) 0.0028(18) C12 0.022(2) 0.028(2) 0.031(2) 0.0050(18) 0.0105(18) 0.0033(16) C13 0.021(2) 0.029(2) 0.025(2) -0.0016(17) 0.0065(17) -0.0008(16) C14 0.033(2) 0.038(3) 0.021(2) -0.0068(19) 0.0046(19) -0.0014(19) C15 0.031(2) 0.035(3) 0.031(3) -0.014(2) 0.006(2) -0.0031(19) C16 0.032(2) 0.024(2) 0.037(3) -0.0075(19) 0.007(2) -0.0042(18) C17 0.022(2) 0.023(2) 0.025(2) -0.0031(17) 0.0063(17) -0.0012(16) C18 0.0169(19) 0.022(2) 0.019(2) -0.0030(16) 0.0038(16) 0.0007(15) C19 0.093(5) 0.038(3) 0.022(2) 0.004(2) 0.022(3) 0.007(3) C20 0.022(2) 0.0180(19) 0.033(2) 0.0025(17) 0.0096(18) -0.0013(15) C21 0.023(2) 0.024(2) 0.024(2) 0.0075(17) 0.0063(17) 0.0008(16) C22 0.022(2) 0.024(2) 0.030(2) 0.0064(17) 0.0069(18) 0.0009(16) C23 0.024(2) 0.028(2) 0.033(2) 0.0103(18) 0.0099(19) 0.0029(17) C24 0.023(2) 0.029(2) 0.018(2) 0.0086(16) 0.0045(16) 0.0004(16) C25 0.026(2) 0.024(2) 0.029(2) 0.0016(18) 0.0125(18) -0.0001(17) C26 0.041(3) 0.046(3) 0.052(3) 0.016(2) 0.030(3) 0.010(2) C27 0.028(2) 0.033(2) 0.028(2) -0.0072(19) 0.0094(19) -0.0021(18) C28 0.036(3) 0.051(3) 0.031(3) 0.000(2) -0.004(2) -0.008(2) C29 0.025(2) 0.037(3) 0.021(2) 0.0078(19) 0.0052(17) 0.0009(18) C30 0.058(3) 0.048(3) 0.024(3) 0.009(2) -0.003(2) 0.005(2) C31 0.044(3) 0.087(5) 0.044(3) -0.008(3) -0.001(3) -0.011(3) C32 0.151(10) 0.179(12) 0.076(6) -0.055(7) 0.052(7) -0.048(8) C33 0.067(4) 0.046(3) 0.050(3) -0.012(3) 0.016(3) -0.017(3) C34 0.278(15) 0.092(7) 0.097(7) 0.018(6) 0.120(9) 0.075(8) _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 La1 O5 2.420(3) . ? La1 O15 2.445(3) . ? La1 O12 2.479(3) . ? La1 O6 2.537(3) . ? La1 O10 2.549(3) 3_666 ? La1 O14 2.577(3) . ? La1 O13 2.587(3) . ? La1 O8 2.603(3) 3_666 ? La1 O7 2.781(3) . ? La1 Mn1 3.4902(6) . ? La1 Mn2 3.7123(6) 3_666 ? Mn1 O5 1.867(3) . ? Mn1 O1 1.876(3) . ? Mn1 O8 1.922(3) 3_666 ? Mn1 N1 1.993(3) . ? Mn1 O16 2.264(3) . ? Mn1 O17 2.311(3) . ? Mn2 O10 1.893(3) . ? Mn2 O6 1.916(3) . ? Mn2 O13 1.946(3) . ? Mn2 N2 1.990(3) . ? Mn2 O11 2.131(3) . ? Mn2 O13 2.296(3) 3_666 ? Mn2 La1 3.7123(6) 3_666 ? Cl1 O24 1.308(6) . ? Cl1 O22 1.342(6) . ? Cl1 O23 1.414(4) . ? Cl1 O21 1.454(6) . ? N1 C7 1.289(5) . ? N1 C9 1.493(5) . ? N2 C20 1.276(5) . ? N2 C21 1.502(5) . ? O1 C1 1.319(5) . ? O2 C8' 1.20(2) . ? O2 C8 1.342(11) . ? O2 C2 1.371(6) . ? O3 C10 1.414(5) . ? O4 C11 1.417(5) . ? O5 C12 1.419(5) . ? O6 C18 1.333(4) . ? O7 C13 1.377(5) . ? O7 C19 1.432(5) . ? O8 C22 1.406(5) . ? O8 Mn1 1.922(3) 3_666 ? O8 La1 2.603(3) 3_666 ? O9 C23 1.400(5) . ? O10 C24 1.426(5) . ? O10 La1 2.549(3) 3_666 ? O11 C25 1.264(5) . ? O12 C25 1.251(5) . ? O13 C27 1.441(5) . ? O13 Mn2 2.296(3) 3_666 ? O14 C28 1.425(5) . ? O15 C29 1.262(5) . ? O16 C29 1.255(5) . ? O17 C31 1.404(6) . ? O18 C32 1.450(10) . ? O19 C33 1.406(6) . ? O20 C34 1.325(9) . ? C1 C6 1.404(6) . ? C1 C2 1.414(7) . ? C2 C3 1.385(7) . ? C3 C4 1.377(8) . ? C4 C5 1.378(7) . ? C5 C6 1.415(6) . ? C6 C7 1.441(6) . ? C9 C11 1.525(6) . ? C9 C12 1.531(6) . ? C9 C10 1.542(6) . ? C13 C14 1.387(6) . ? C13 C18 1.400(6) . ? C14 C15 1.377(6) . ? C15 C16 1.368(7) . ? C16 C17 1.406(6) . ? C17 C18 1.408(5) . ? C17 C20 1.451(6) . ? C21 C24 1.529(6) . ? C21 C22 1.530(6) . ? C21 C23 1.539(6) . ? C25 C26 1.500(6) . ? C29 C30 1.501(6) . ? 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 O5 La1 O15 79.23(10) . . ? O5 La1 O12 70.41(9) . . ? O15 La1 O12 134.97(10) . . ? O5 La1 O6 141.41(9) . . ? O15 La1 O6 130.49(9) . . ? O12 La1 O6 71.01(9) . . ? O5 La1 O10 133.54(9) . 3_666 ? O15 La1 O10 89.16(9) . 3_666 ? O12 La1 O10 135.82(9) . 3_666 ? O6 La1 O10 77.82(8) . 3_666 ? O5 La1 O14 81.45(10) . . ? O15 La1 O14 76.76(10) . . ? O12 La1 O14 66.67(10) . . ? O6 La1 O14 82.93(9) . . ? O10 La1 O14 139.41(9) 3_666 . ? O5 La1 O13 105.49(9) . . ? O15 La1 O13 149.80(9) . . ? O12 La1 O13 72.40(9) . . ? O6 La1 O13 62.71(8) . . ? O10 La1 O13 65.68(8) 3_666 . ? O14 La1 O13 133.24(9) . . ? O5 La1 O8 61.84(9) . 3_666 ? O15 La1 O8 74.12(9) . 3_666 ? O12 La1 O8 116.14(9) . 3_666 ? O6 La1 O8 140.54(9) . 3_666 ? O10 La1 O8 71.71(8) 3_666 3_666 ? O14 La1 O8 136.41(9) . 3_666 ? O13 La1 O8 81.91(8) . 3_666 ? O5 La1 O7 141.64(9) . . ? O15 La1 O7 72.13(9) . . ? O12 La1 O7 114.02(9) . . ? O6 La1 O7 58.39(8) . . ? O10 La1 O7 71.76(9) 3_666 . ? O14 La1 O7 67.70(9) . . ? O13 La1 O7 112.15(8) . . ? O8 La1 O7 129.81(9) 3_666 . ? O5 La1 Mn1 30.53(6) . . ? O15 La1 Mn1 67.22(7) . . ? O12 La1 Mn1 97.39(7) . . ? O6 La1 Mn1 162.24(6) . . ? O10 La1 Mn1 103.78(6) 3_666 . ? O14 La1 Mn1 105.24(7) . . ? O13 La1 Mn1 101.44(6) . . ? O8 La1 Mn1 32.86(6) 3_666 . ? O7 La1 Mn1 139.20(6) . . ? O5 La1 Mn2 125.18(7) . 3_666 ? O15 La1 Mn2 115.24(7) . 3_666 ? O12 La1 Mn2 109.39(7) . 3_666 ? O6 La1 Mn2 69.53(6) . 3_666 ? O10 La1 Mn2 28.09(6) 3_666 3_666 ? O14 La1 Mn2 151.38(7) . 3_666 ? O13 La1 Mn2 37.68(6) . 3_666 ? O8 La1 Mn2 71.77(6) 3_666 3_666 ? O7 La1 Mn2 90.52(6) . 3_666 ? Mn1 La1 Mn2 103.375(14) . 3_666 ? O5 Mn1 O1 174.17(13) . . ? O5 Mn1 O8 86.05(12) . 3_666 ? O1 Mn1 O8 98.82(13) . 3_666 ? O5 Mn1 N1 82.93(13) . . ? O1 Mn1 N1 92.28(13) . . ? O8 Mn1 N1 168.84(13) 3_666 . ? O5 Mn1 O16 96.14(12) . . ? O1 Mn1 O16 87.24(13) . . ? O8 Mn1 O16 88.35(11) 3_666 . ? N1 Mn1 O16 91.01(12) . . ? O5 Mn1 O17 91.89(13) . . ? O1 Mn1 O17 84.88(14) . . ? O8 Mn1 O17 90.62(12) 3_666 . ? N1 Mn1 O17 91.56(13) . . ? O16 Mn1 O17 171.81(12) . . ? O5 Mn1 La1 41.18(8) . . ? O1 Mn1 La1 144.41(10) . . ? O8 Mn1 La1 47.31(8) 3_666 . ? N1 Mn1 La1 121.59(10) . . ? O16 Mn1 La1 81.98(7) . . ? O17 Mn1 La1 103.22(9) . . ? O10 Mn2 O6 166.51(12) . . ? O10 Mn2 O13 98.88(11) . . ? O6 Mn2 O13 87.35(11) . . ? O10 Mn2 N2 82.85(12) . . ? O6 Mn2 N2 90.57(12) . . ? O13 Mn2 N2 177.44(13) . . ? O10 Mn2 O11 95.06(12) . . ? O6 Mn2 O11 96.73(12) . . ? O13 Mn2 O11 91.55(11) . . ? N2 Mn2 O11 90.17(12) . . ? O10 Mn2 O13 82.77(11) . 3_666 ? O6 Mn2 O13 86.77(11) . 3_666 ? O13 Mn2 O13 78.74(11) . 3_666 ? N2 Mn2 O13 99.66(11) . 3_666 ? O11 Mn2 O13 169.55(11) . 3_666 ? O10 Mn2 La1 39.36(8) . 3_666 ? O6 Mn2 La1 129.14(9) . 3_666 ? O13 Mn2 La1 91.43(8) . 3_666 ? N2 Mn2 La1 88.73(9) . 3_666 ? O11 Mn2 La1 134.12(8) . 3_666 ? O13 Mn2 La1 43.53(6) 3_666 3_666 ? O24 Cl1 O22 117.5(5) . . ? O24 Cl1 O23 113.1(4) . . ? O22 Cl1 O23 110.1(4) . . ? O24 Cl1 O21 108.2(5) . . ? O22 Cl1 O21 101.9(5) . . ? O23 Cl1 O21 104.7(3) . . ? C7 N1 C9 121.4(3) . . ? C7 N1 Mn1 125.8(3) . . ? C9 N1 Mn1 112.7(2) . . ? C20 N2 C21 120.2(3) . . ? C20 N2 Mn2 126.9(3) . . ? C21 N2 Mn2 113.0(2) . . ? C1 O1 Mn1 128.1(3) . . ? C8' O2 C8 66.2(13) . . ? C8' O2 C2 132.3(14) . . ? C8 O2 C2 121.2(7) . . ? C12 O5 Mn1 114.9(2) . . ? C12 O5 La1 136.8(2) . . ? Mn1 O5 La1 108.29(12) . . ? C18 O6 Mn2 128.3(2) . . ? C18 O6 La1 126.8(2) . . ? Mn2 O6 La1 104.78(11) . . ? C13 O7 C19 116.4(3) . . ? C13 O7 La1 117.7(2) . . ? C19 O7 La1 125.9(3) . . ? C22 O8 Mn1 114.9(2) . 3_666 ? C22 O8 La1 134.1(2) . 3_666 ? Mn1 O8 La1 99.83(11) 3_666 3_666 ? C24 O10 Mn2 108.9(2) . . ? C24 O10 La1 117.5(2) . 3_666 ? Mn2 O10 La1 112.55(12) . 3_666 ? C25 O11 Mn2 123.4(3) . . ? C25 O12 La1 143.9(3) . . ? C27 O13 Mn2 119.1(2) . . ? C27 O13 Mn2 118.8(2) . 3_666 ? Mn2 O13 Mn2 101.26(11) . 3_666 ? C27 O13 La1 113.6(2) . . ? Mn2 O13 La1 102.07(10) . . ? Mn2 O13 La1 98.79(9) 3_666 . ? C28 O14 La1 132.4(3) . . ? C29 O15 La1 139.5(3) . . ? C29 O16 Mn1 125.5(3) . . ? C31 O17 Mn1 123.9(3) . . ? O1 C1 C6 124.2(4) . . ? O1 C1 C2 117.7(4) . . ? C6 C1 C2 118.1(4) . . ? O2 C2 C3 124.0(5) . . ? O2 C2 C1 115.8(4) . . ? C3 C2 C1 120.2(5) . . ? C4 C3 C2 121.7(5) . . ? C3 C4 C5 119.1(4) . . ? C4 C5 C6 120.8(5) . . ? C1 C6 C5 119.8(4) . . ? C1 C6 C7 123.2(4) . . ? C5 C6 C7 116.8(4) . . ? N1 C7 C6 124.6(4) . . ? N1 C9 C11 109.9(3) . . ? N1 C9 C12 103.9(3) . . ? C11 C9 C12 109.2(3) . . ? N1 C9 C10 111.3(3) . . ? C11 C9 C10 111.9(3) . . ? C12 C9 C10 110.3(3) . . ? O3 C10 C9 110.2(3) . . ? O4 C11 C9 108.6(3) . . ? O5 C12 C9 108.6(3) . . ? O7 C13 C14 124.7(4) . . ? O7 C13 C18 114.6(3) . . ? C14 C13 C18 120.7(4) . . ? C15 C14 C13 120.1(4) . . ? C16 C15 C14 120.6(4) . . ? C15 C16 C17 120.6(4) . . ? C16 C17 C18 119.3(4) . . ? C16 C17 C20 118.3(4) . . ? C18 C17 C20 122.2(4) . . ? O6 C18 C13 118.1(3) . . ? O6 C18 C17 123.2(3) . . ? C13 C18 C17 118.7(4) . . ? N2 C20 C17 125.6(4) . . ? N2 C21 C24 105.4(3) . . ? N2 C21 C22 109.1(3) . . ? C24 C21 C22 112.1(3) . . ? N2 C21 C23 111.9(3) . . ? C24 C21 C23 110.2(3) . . ? C22 C21 C23 108.2(3) . . ? O8 C22 C21 113.3(3) . . ? O9 C23 C21 114.2(3) . . ? O10 C24 C21 110.9(3) . . ? O12 C25 O11 124.4(4) . . ? O12 C25 C26 117.2(4) . . ? O11 C25 C26 118.3(4) . . ? O16 C29 O15 124.6(4) . . ? O16 C29 C30 119.1(4) . . ? O15 C29 C30 116.3(4) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.893 _refine_diff_density_min -0.790 _refine_diff_density_rms 0.195 #===END data_2 #TrackingRef '- Mn4Ln2.cif' _database_code_depnum_ccdc_archive 'CCDC 844898' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H116 Cl2 Mn4 N4 Nd2 O48' _chemical_formula_weight 2336.79 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 13.2735(9) _cell_length_b 21.8604(16) _cell_length_c 16.3481(11) _cell_angle_alpha 90.00 _cell_angle_beta 106.7650(10) _cell_angle_gamma 90.00 _cell_volume 4542.0(5) _cell_formula_units_Z 2 _cell_measurement_temperature 176(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Black _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.709 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2380 _exptl_absorpt_coefficient_mu 1.820 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7237 _exptl_absorpt_correction_T_max 0.7719 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 176(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24668 _diffrn_reflns_av_R_equivalents 0.0464 _diffrn_reflns_av_sigmaI/netI 0.0574 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.60 _diffrn_reflns_theta_max 25.95 _reflns_number_total 8798 _reflns_number_gt 6810 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 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. 'comamands "isor 0.01 O18 O19 O20 O21 and isor 0.01 O2 O7" have been used to restrain the anisotropic displacement parameters of the corresponding atoms' ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8798 _refine_ls_number_parameters 619 _refine_ls_number_restraints 36 _refine_ls_R_factor_all 0.0570 _refine_ls_R_factor_gt 0.0388 _refine_ls_wR_factor_ref 0.1048 _refine_ls_wR_factor_gt 0.0959 _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.211912(17) 0.564102(11) 0.607594(14) 0.01605(8) Uani 1 1 d . . . Mn1 Mn 0.25981(5) 0.71522(3) 0.57355(4) 0.01893(16) Uani 1 1 d . . . Mn2 Mn 0.07413(5) 0.45059(3) 0.47116(4) 0.01559(15) Uani 1 1 d . . . Cl1 Cl 0.69187(10) 0.84547(7) 0.45040(8) 0.0379(3) Uani 1 1 d . . . N1 N 0.4029(3) 0.74375(17) 0.5759(2) 0.0183(8) Uani 1 1 d . B . N2 N 0.0851(3) 0.36041(17) 0.4735(2) 0.0183(8) Uani 1 1 d . . . O1 O 0.2093(2) 0.79522(15) 0.5735(2) 0.0284(8) Uani 1 1 d . B . O2 O 0.0894(3) 0.8934(2) 0.5350(3) 0.0636(13) Uani 1 1 d U . . O3 O 0.6158(2) 0.65459(16) 0.5261(2) 0.0281(8) Uani 1 1 d . . . H3A H 0.6748 0.6564 0.5600 0.042 Uiso 1 1 calc R . . O4 O 0.5802(3) 0.73001(17) 0.7166(2) 0.0385(9) Uani 1 1 d . . . H4 H 0.6120 0.7218 0.7663 0.058 Uiso 1 1 calc R . . O5 O 0.3176(2) 0.63855(14) 0.56720(19) 0.0219(7) Uani 1 1 d . . . O6 O 0.1623(2) 0.45534(13) 0.58602(18) 0.0177(6) Uani 1 1 d . . . O7 O 0.2137(2) 0.48987(15) 0.74392(18) 0.0238(7) Uani 1 1 d U . . O8 O -0.1352(2) 0.32851(13) 0.42597(18) 0.0188(7) Uani 1 1 d . . . O9 O 0.1998(2) 0.31566(16) 0.3593(2) 0.0261(7) Uani 1 1 d . . . H9 H 0.1911 0.3366 0.3162 0.039 Uiso 1 1 calc R . . O10 O -0.0350(2) 0.43585(13) 0.36936(17) 0.0175(6) Uani 1 1 d . . . O11 O 0.1956(2) 0.45555(15) 0.41099(19) 0.0229(7) Uani 1 1 d . . . O12 O 0.2915(2) 0.52169(14) 0.50402(19) 0.0235(7) Uani 1 1 d . . . O13 O 0.0656(2) 0.53900(13) 0.47485(17) 0.0151(6) Uani 1 1 d . . . O14 O 0.3891(2) 0.51759(16) 0.67500(18) 0.0270(8) Uani 1 1 d . . . H14A H 0.4153 0.4957 0.6368 0.032 Uiso 1 1 calc R . . O15 O 0.2745(2) 0.61958(15) 0.73743(18) 0.0260(7) Uani 1 1 d . . . O16 O 0.3038(2) 0.71751(15) 0.71742(19) 0.0258(7) Uani 1 1 d . . . O17 O 0.2000(3) 0.72400(17) 0.4270(2) 0.0356(9) Uani 1 1 d . . . H17H H 0.2395 0.7063 0.3947 0.043 Uiso 1 1 calc R . . O18 O 0.2702(5) 0.6809(2) 0.3037(3) 0.0790(16) Uani 1 1 d U . . H18 H 0.2730 0.7064 0.2676 0.119 Uiso 1 1 calc R . . O19 O 0.4462(3) 0.40921(17) 0.6242(2) 0.0354(8) Uani 1 1 d U . . H19 H 0.4233 0.3949 0.5760 0.053 Uiso 1 1 calc R . . O20 O 0.8155(5) 0.8784(3) 0.2855(3) 0.096(2) Uani 1 1 d U . . H20A H 0.8475 0.8524 0.3193 0.143 Uiso 1 1 calc R . . O21 O 0.6200(4) 0.8602(2) 0.4960(3) 0.0614(13) Uani 1 1 d U A . O22 O 0.7951(8) 0.8366(7) 0.4852(9) 0.099(4) Uani 0.50 1 d P A 1 O23 O 0.6521(8) 0.7855(4) 0.4047(5) 0.058(2) Uani 0.50 1 d P A 1 O22' O 0.7754(8) 0.8935(5) 0.4835(6) 0.073(3) Uani 0.50 1 d P A 2 O23' O 0.7394(10) 0.7938(5) 0.4881(9) 0.096(4) Uani 0.50 1 d P A 2 O24 O 0.6632(5) 0.8691(4) 0.3723(3) 0.141(3) Uani 1 1 d . A . C1 C 0.2563(4) 0.8461(2) 0.5641(3) 0.0252(10) Uani 1 1 d . . . C2 C 0.1948(4) 0.8998(2) 0.5467(3) 0.0338(12) Uani 1 1 d . B . C3 C 0.2401(4) 0.9565(3) 0.5414(3) 0.0372(13) Uani 1 1 d . . . H3 H 0.1984 0.9915 0.5314 0.045 Uiso 1 1 calc R B . C4 C 0.3470(4) 0.9610(2) 0.5509(3) 0.0334(12) Uani 1 1 d . B . H4A H 0.3774 0.9990 0.5486 0.040 Uiso 1 1 calc R . . C5 C 0.4073(4) 0.9095(2) 0.5637(3) 0.0281(11) Uani 1 1 d . . . H5 H 0.4785 0.9127 0.5679 0.034 Uiso 1 1 calc R B . C6 C 0.3642(3) 0.8514(2) 0.5706(3) 0.0221(10) Uani 1 1 d . B . C7 C 0.4317(3) 0.7997(2) 0.5783(3) 0.0213(10) Uani 1 1 d . . . H7 H 0.5027 0.8073 0.5856 0.026 Uiso 1 1 calc R B . C8 C 0.0243(11) 0.9413(7) 0.5352(14) 0.111(8) Uani 0.576(18) 1 d P B 1 C8' C 0.0442(13) 0.8872(7) 0.5950(11) 0.059(6) Uani 0.424(18) 1 d P B 2 C9 C 0.4783(3) 0.6924(2) 0.5814(3) 0.0185(9) Uani 1 1 d . . . C10 C 0.5587(3) 0.7072(2) 0.5342(3) 0.0231(10) Uani 1 1 d . B . H10A H 0.5230 0.7232 0.4779 0.028 Uiso 1 1 calc R . . H10B H 0.6067 0.7384 0.5652 0.028 Uiso 1 1 calc R . . C11 C 0.5311(4) 0.6771(2) 0.6751(3) 0.0234(10) Uani 1 1 d . B . H11A H 0.4791 0.6628 0.7018 0.028 Uiso 1 1 calc R . . H11B H 0.5829 0.6450 0.6794 0.028 Uiso 1 1 calc R . . C12 C 0.4095(3) 0.6383(2) 0.5398(3) 0.0217(10) Uani 1 1 d . B . H12A H 0.3907 0.6419 0.4781 0.026 Uiso 1 1 calc R . . H12B H 0.4475 0.6003 0.5563 0.026 Uiso 1 1 calc R . . C13 C 0.2129(3) 0.4282(2) 0.7307(3) 0.0217(10) Uani 1 1 d . . . C14 C 0.2384(4) 0.3844(2) 0.7940(3) 0.0281(11) Uani 1 1 d . . . H14 H 0.2596 0.3964 0.8510 0.034 Uiso 1 1 calc R . . C15 C 0.2327(4) 0.3229(2) 0.7735(3) 0.0304(12) Uani 1 1 d . . . H15 H 0.2505 0.2938 0.8167 0.037 Uiso 1 1 calc R . . C16 C 0.2012(4) 0.3050(2) 0.6904(3) 0.0270(11) Uani 1 1 d . . . H16 H 0.1972 0.2635 0.6772 0.032 Uiso 1 1 calc R . . C17 C 0.1744(3) 0.3487(2) 0.6239(3) 0.0202(10) Uani 1 1 d . . . C18 C 0.1830(3) 0.4108(2) 0.6448(3) 0.0186(9) Uani 1 1 d . . . C19 C 0.2131(5) 0.5095(3) 0.8275(3) 0.0431(15) Uani 1 1 d . . . H19A H 0.1552 0.4907 0.8421 0.065 Uiso 1 1 calc R . . H19B H 0.2059 0.5532 0.8280 0.065 Uiso 1 1 calc R . . H19C H 0.2780 0.4977 0.8684 0.065 Uiso 1 1 calc R . . C20 C 0.1308(3) 0.3266(2) 0.5382(3) 0.0215(10) Uani 1 1 d . . . H20 H 0.1359 0.2850 0.5287 0.026 Uiso 1 1 calc R . . C21 C 0.0305(3) 0.3317(2) 0.3889(3) 0.0208(10) Uani 1 1 d . . . C22 C -0.0622(3) 0.2940(2) 0.3981(3) 0.0223(10) Uani 1 1 d . . . H22A H -0.0977 0.2756 0.3434 0.027 Uiso 1 1 calc R . . H22B H -0.0358 0.2612 0.4385 0.027 Uiso 1 1 calc R . . C23 C 0.1040(3) 0.2887(2) 0.3594(3) 0.0256(11) Uani 1 1 d . . . H23A H 0.1184 0.2532 0.3965 0.031 Uiso 1 1 calc R . . H23B H 0.0683 0.2745 0.3021 0.031 Uiso 1 1 calc R . . C24 C -0.0053(3) 0.3846(2) 0.3278(3) 0.0207(10) Uani 1 1 d . . . H24A H 0.0512 0.3964 0.3044 0.025 Uiso 1 1 calc R . . H24B H -0.0648 0.3718 0.2808 0.025 Uiso 1 1 calc R . . C25 C 0.2770(3) 0.4876(2) 0.4404(3) 0.0215(10) Uani 1 1 d . . . C26 C 0.3605(4) 0.4860(3) 0.3955(3) 0.0400(14) Uani 1 1 d . . . H26A H 0.3875 0.5265 0.3933 0.060 Uiso 1 1 calc R . . H26B H 0.3310 0.4708 0.3384 0.060 Uiso 1 1 calc R . . H26C H 0.4165 0.4595 0.4259 0.060 Uiso 1 1 calc R . . C27 C 0.0670(4) 0.5738(2) 0.4009(3) 0.0258(11) Uani 1 1 d . . . H27A H 0.1379 0.5767 0.3976 0.039 Uiso 1 1 calc R . . H27B H 0.0402 0.6141 0.4050 0.039 Uiso 1 1 calc R . . H27C H 0.0239 0.5539 0.3506 0.039 Uiso 1 1 calc R . . C28 C 0.4577(4) 0.5180(3) 0.7600(3) 0.0362(13) Uani 1 1 d . . . H28A H 0.4528 0.5567 0.7861 0.054 Uiso 1 1 calc R . . H28B H 0.5287 0.5114 0.7587 0.054 Uiso 1 1 calc R . . H28C H 0.4377 0.4859 0.7924 0.054 Uiso 1 1 calc R . . C29 C 0.3106(3) 0.6711(2) 0.7637(3) 0.0230(10) Uani 1 1 d . . . C30 C 0.3662(4) 0.6773(3) 0.8568(3) 0.0384(13) Uani 1 1 d . . . H30A H 0.3249 0.6583 0.8893 0.058 Uiso 1 1 calc R . . H30B H 0.3756 0.7198 0.8715 0.058 Uiso 1 1 calc R . . H30C H 0.4336 0.6576 0.8694 0.058 Uiso 1 1 calc R . . C31 C 0.1066(5) 0.7548(3) 0.3839(4) 0.0538(17) Uani 1 1 d . . . H31A H 0.0818 0.7777 0.4243 0.081 Uiso 1 1 calc R . . H31B H 0.0542 0.7255 0.3557 0.081 Uiso 1 1 calc R . . H31C H 0.1203 0.7821 0.3424 0.081 Uiso 1 1 calc R . . C32 C 0.2464(10) 0.6284(5) 0.2677(6) 0.151(6) Uani 1 1 d . . . H32A H 0.2907 0.6203 0.2317 0.226 Uiso 1 1 calc R . . H32B H 0.1741 0.6285 0.2338 0.226 Uiso 1 1 calc R . . H32C H 0.2568 0.5973 0.3107 0.226 Uiso 1 1 calc R . . C33 C 0.4614(5) 0.3616(3) 0.6850(4) 0.0493(16) Uani 1 1 d . . . H33A H 0.5184 0.3360 0.6807 0.074 Uiso 1 1 calc R . . H33B H 0.3983 0.3377 0.6743 0.074 Uiso 1 1 calc R . . H33C H 0.4778 0.3788 0.7414 0.074 Uiso 1 1 calc R . . C34 C 0.8547(12) 0.9355(8) 0.3133(9) 0.238(11) Uani 1 1 d . . . H34A H 0.9215 0.9313 0.3558 0.357 Uiso 1 1 calc . . . H34B H 0.8065 0.9564 0.3376 0.357 Uiso 1 1 calc . . . H34C H 0.8634 0.9587 0.2659 0.357 Uiso 1 1 calc . . . 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 Nd1 0.01456(13) 0.01727(14) 0.01586(13) -0.00203(9) 0.00366(9) -0.00138(9) Mn1 0.0166(3) 0.0181(4) 0.0231(4) -0.0029(3) 0.0073(3) -0.0022(3) Mn2 0.0154(3) 0.0166(4) 0.0145(3) -0.0016(3) 0.0039(3) -0.0005(2) Cl1 0.0354(7) 0.0412(8) 0.0403(7) 0.0138(6) 0.0159(6) 0.0040(6) N1 0.0172(19) 0.024(2) 0.0140(18) -0.0009(15) 0.0055(15) -0.0021(15) N2 0.0141(18) 0.021(2) 0.0213(19) -0.0041(16) 0.0074(15) 0.0011(14) O1 0.0241(18) 0.0221(19) 0.0409(19) -0.0004(15) 0.0124(15) -0.0008(13) O2 0.040(2) 0.055(3) 0.098(4) -0.011(3) 0.023(3) 0.003(2) O3 0.0162(17) 0.037(2) 0.0313(19) -0.0046(15) 0.0063(14) -0.0017(14) O4 0.045(2) 0.040(2) 0.0244(19) -0.0030(16) 0.0001(17) -0.0126(17) O5 0.0172(16) 0.0214(18) 0.0294(17) -0.0058(14) 0.0105(14) -0.0047(12) O6 0.0188(16) 0.0162(16) 0.0166(15) 0.0007(12) 0.0024(12) 0.0008(12) O7 0.0313(18) 0.0236(19) 0.0162(15) -0.0019(13) 0.0065(14) -0.0008(13) O8 0.0145(15) 0.0194(17) 0.0253(16) -0.0034(13) 0.0101(13) -0.0007(12) O9 0.0157(16) 0.031(2) 0.0338(19) -0.0052(15) 0.0107(14) -0.0003(13) O10 0.0178(15) 0.0206(17) 0.0142(14) -0.0051(12) 0.0049(12) -0.0014(12) O11 0.0218(17) 0.0237(18) 0.0257(17) -0.0078(14) 0.0108(14) -0.0042(13) O12 0.0213(17) 0.0226(19) 0.0282(17) -0.0054(14) 0.0095(14) -0.0037(13) O13 0.0178(15) 0.0151(16) 0.0135(14) -0.0001(12) 0.0062(12) -0.0011(11) O14 0.0206(17) 0.037(2) 0.0206(16) -0.0016(14) 0.0018(14) 0.0065(14) O15 0.0289(18) 0.026(2) 0.0197(16) -0.0045(14) 0.0009(14) -0.0050(14) O16 0.0290(18) 0.028(2) 0.0204(16) -0.0060(14) 0.0066(14) -0.0047(14) O17 0.032(2) 0.051(3) 0.0249(18) 0.0031(16) 0.0093(15) 0.0058(16) O18 0.149(5) 0.051(3) 0.062(3) 0.011(2) 0.069(3) 0.013(3) O19 0.047(2) 0.032(2) 0.0289(18) 0.0025(16) 0.0119(17) 0.0021(17) O20 0.111(4) 0.128(5) 0.066(3) -0.042(3) 0.055(3) -0.044(4) O21 0.072(3) 0.069(3) 0.057(3) -0.015(2) 0.042(2) -0.009(2) O22 0.038(6) 0.090(10) 0.143(11) 0.020(9) -0.015(6) 0.000(6) O23 0.091(7) 0.054(6) 0.041(5) -0.014(4) 0.040(5) -0.017(5) O22' 0.067(7) 0.077(8) 0.074(7) -0.017(6) 0.018(5) -0.045(6) O23' 0.093(9) 0.062(8) 0.162(12) 0.059(8) 0.082(9) 0.043(7) O24 0.090(4) 0.294(11) 0.047(3) 0.056(5) 0.032(3) 0.047(5) C1 0.030(3) 0.023(3) 0.021(2) -0.004(2) 0.005(2) -0.002(2) C2 0.031(3) 0.028(3) 0.041(3) -0.001(2) 0.009(2) 0.004(2) C3 0.045(3) 0.028(3) 0.040(3) 0.003(2) 0.013(3) 0.009(2) C4 0.049(3) 0.021(3) 0.030(3) 0.004(2) 0.011(2) -0.002(2) C5 0.033(3) 0.028(3) 0.025(2) -0.002(2) 0.012(2) -0.004(2) C6 0.026(3) 0.020(3) 0.019(2) -0.0015(19) 0.0037(19) -0.0003(19) C7 0.019(2) 0.028(3) 0.016(2) -0.0006(19) 0.0033(18) -0.0049(18) C8 0.044(8) 0.054(10) 0.23(2) -0.009(11) 0.030(11) 0.025(6) C8' 0.070(12) 0.036(10) 0.092(13) 0.000(8) 0.054(10) 0.001(7) C9 0.014(2) 0.018(2) 0.024(2) -0.0002(18) 0.0055(18) 0.0001(17) C10 0.019(2) 0.023(3) 0.027(2) 0.002(2) 0.007(2) -0.0027(18) C11 0.022(2) 0.027(3) 0.022(2) 0.001(2) 0.0073(19) -0.0017(19) C12 0.018(2) 0.020(3) 0.029(2) -0.005(2) 0.010(2) -0.0033(18) C13 0.017(2) 0.025(3) 0.024(2) 0.0034(19) 0.0058(19) -0.0027(18) C14 0.030(3) 0.034(3) 0.018(2) 0.004(2) 0.003(2) -0.001(2) C15 0.028(3) 0.034(3) 0.029(3) 0.014(2) 0.008(2) 0.004(2) C16 0.027(3) 0.018(3) 0.035(3) 0.006(2) 0.006(2) 0.0023(19) C17 0.015(2) 0.022(3) 0.024(2) 0.0024(19) 0.0061(19) 0.0009(17) C18 0.013(2) 0.023(3) 0.018(2) 0.0027(19) 0.0030(18) 0.0025(17) C19 0.068(4) 0.047(4) 0.018(3) -0.007(2) 0.017(3) -0.006(3) C20 0.016(2) 0.018(3) 0.033(3) -0.002(2) 0.011(2) -0.0009(17) C21 0.018(2) 0.024(3) 0.022(2) -0.0095(19) 0.0084(19) -0.0031(18) C22 0.020(2) 0.017(2) 0.030(2) -0.0087(19) 0.006(2) 0.0004(17) C23 0.019(2) 0.029(3) 0.032(3) -0.011(2) 0.011(2) -0.0003(19) C24 0.018(2) 0.027(3) 0.017(2) -0.0060(19) 0.0062(18) -0.0008(18) C25 0.023(2) 0.021(3) 0.026(2) 0.001(2) 0.015(2) 0.0015(19) C26 0.036(3) 0.043(4) 0.052(3) -0.015(3) 0.030(3) -0.011(2) C27 0.027(3) 0.027(3) 0.024(2) 0.003(2) 0.008(2) 0.0009(19) C28 0.026(3) 0.043(3) 0.031(3) 0.003(2) -0.005(2) 0.007(2) C29 0.019(2) 0.035(3) 0.015(2) -0.007(2) 0.0033(18) 0.003(2) C30 0.041(3) 0.046(4) 0.021(3) -0.007(2) -0.004(2) 0.001(2) C31 0.043(4) 0.077(5) 0.033(3) 0.012(3) -0.001(3) 0.007(3) C32 0.299(16) 0.100(9) 0.107(8) -0.034(7) 0.144(10) -0.095(10) C33 0.061(4) 0.045(4) 0.042(3) 0.008(3) 0.017(3) 0.013(3) C34 0.244(16) 0.36(2) 0.187(13) -0.208(15) 0.182(13) -0.214(16) _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 Nd1 O5 2.363(3) . ? Nd1 O15 2.377(3) . ? Nd1 O12 2.424(3) . ? Nd1 O6 2.465(3) . ? Nd1 O10 2.483(3) 3_566 ? Nd1 O14 2.506(3) . ? Nd1 O13 2.520(3) . ? Nd1 O8 2.555(3) 3_566 ? Nd1 O7 2.751(3) . ? Nd1 Mn2 3.6546(7) 3_566 ? Mn1 O5 1.858(3) . ? Mn1 O1 1.873(3) . ? Mn1 O8 1.913(3) 3_566 ? Mn1 N1 1.988(4) . ? Mn1 O16 2.255(3) . ? Mn1 O17 2.304(3) . ? Mn2 O10 1.892(3) . ? Mn2 O6 1.908(3) . ? Mn2 O13 1.938(3) . ? Mn2 N2 1.976(4) . ? Mn2 O11 2.120(3) . ? Mn2 O13 2.284(3) 3_566 ? Mn2 Nd1 3.6546(7) 3_566 ? Cl1 O24 1.327(5) . ? Cl1 O22 1.338(10) . ? Cl1 O23' 1.353(10) . ? Cl1 O21 1.407(4) . ? Cl1 O22' 1.509(9) . ? Cl1 O23 1.525(8) . ? N1 C7 1.279(6) . ? N1 C9 1.491(5) . ? N2 C20 1.288(6) . ? N2 C21 1.502(5) . ? O1 C1 1.306(6) . ? O2 C8' 1.296(16) . ? O2 C8 1.359(13) . ? O2 C2 1.364(6) . ? O3 C10 1.405(5) . ? O4 C11 1.402(5) . ? O5 C12 1.415(5) . ? O6 C18 1.340(5) . ? O7 C13 1.366(5) . ? O7 C19 1.434(5) . ? O8 C22 1.403(5) . ? O8 Mn1 1.913(3) 3_566 ? O8 Nd1 2.555(3) 3_566 ? O9 C23 1.403(5) . ? O10 C24 1.424(5) . ? O10 Nd1 2.483(3) 3_566 ? O11 C25 1.261(5) . ? O12 C25 1.248(5) . ? O13 C27 1.433(5) . ? O13 Mn2 2.284(3) 3_566 ? O14 C28 1.424(5) . ? O15 C29 1.250(6) . ? O16 C29 1.253(6) . ? O17 C31 1.407(6) . ? O18 C32 1.287(9) . ? O19 C33 1.413(6) . ? O20 C34 1.379(13) . ? C1 C6 1.410(6) . ? C1 C2 1.412(7) . ? C2 C3 1.390(7) . ? C3 C4 1.386(7) . ? C4 C5 1.362(7) . ? C5 C6 1.411(7) . ? C6 C7 1.425(6) . ? C9 C10 1.522(6) . ? C9 C11 1.526(6) . ? C9 C12 1.528(6) . ? C13 C14 1.378(6) . ? C13 C18 1.397(6) . ? C14 C15 1.382(7) . ? C15 C16 1.359(7) . ? C16 C17 1.414(6) . ? C17 C18 1.397(6) . ? C17 C20 1.436(6) . ? C21 C24 1.513(6) . ? C21 C22 1.524(6) . ? C21 C23 1.530(6) . ? C25 C26 1.496(6) . ? C29 C30 1.494(6) . ? 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 O5 Nd1 O15 79.37(10) . . ? O5 Nd1 O12 69.81(10) . . ? O15 Nd1 O12 135.13(10) . . ? O5 Nd1 O6 141.23(10) . . ? O15 Nd1 O6 129.05(10) . . ? O12 Nd1 O6 71.54(10) . . ? O5 Nd1 O10 134.87(10) . 3_566 ? O15 Nd1 O10 88.07(10) . 3_566 ? O12 Nd1 O10 136.72(9) . 3_566 ? O6 Nd1 O10 78.29(9) . 3_566 ? O5 Nd1 O14 81.09(11) . . ? O15 Nd1 O14 76.86(10) . . ? O12 Nd1 O14 67.00(10) . . ? O6 Nd1 O14 81.35(10) . . ? O10 Nd1 O14 137.88(10) 3_566 . ? O5 Nd1 O13 106.34(9) . . ? O15 Nd1 O13 149.78(10) . . ? O12 Nd1 O13 72.42(9) . . ? O6 Nd1 O13 63.84(9) . . ? O10 Nd1 O13 66.63(9) 3_566 . ? O14 Nd1 O13 133.03(10) . . ? O5 Nd1 O8 62.56(10) . 3_566 ? O15 Nd1 O8 74.80(10) . 3_566 ? O12 Nd1 O8 115.37(10) . 3_566 ? O6 Nd1 O8 141.46(9) . 3_566 ? O10 Nd1 O8 72.33(9) 3_566 3_566 ? O14 Nd1 O8 137.09(10) . 3_566 ? O13 Nd1 O8 81.65(9) . 3_566 ? O5 Nd1 O7 139.94(10) . . ? O15 Nd1 O7 70.03(10) . . ? O12 Nd1 O7 115.90(10) . . ? O6 Nd1 O7 59.11(9) . . ? O10 Nd1 O7 70.41(9) 3_566 . ? O14 Nd1 O7 67.48(10) . . ? O13 Nd1 O7 113.17(9) . . ? O8 Nd1 O7 128.72(9) 3_566 . ? O5 Nd1 Mn2 127.01(7) . 3_566 ? O15 Nd1 Mn2 114.79(8) . 3_566 ? O12 Nd1 Mn2 109.77(7) . 3_566 ? O6 Nd1 Mn2 69.97(7) . 3_566 ? O10 Nd1 Mn2 28.56(6) 3_566 3_566 ? O14 Nd1 Mn2 150.09(8) . 3_566 ? O13 Nd1 Mn2 38.12(6) . 3_566 ? O8 Nd1 Mn2 72.29(6) 3_566 3_566 ? O7 Nd1 Mn2 89.92(7) . 3_566 ? O5 Mn1 O1 174.58(14) . . ? O5 Mn1 O8 85.44(13) . 3_566 ? O1 Mn1 O8 99.03(13) . 3_566 ? O5 Mn1 N1 82.93(14) . . ? O1 Mn1 N1 92.68(15) . . ? O8 Mn1 N1 168.21(14) 3_566 . ? O5 Mn1 O16 95.24(13) . . ? O1 Mn1 O16 87.99(14) . . ? O8 Mn1 O16 88.34(12) 3_566 . ? N1 Mn1 O16 90.79(13) . . ? O5 Mn1 O17 92.36(13) . . ? O1 Mn1 O17 84.59(14) . . ? O8 Mn1 O17 90.38(13) 3_566 . ? N1 Mn1 O17 92.02(13) . . ? O16 Mn1 O17 172.18(13) . . ? O10 Mn2 O6 166.33(13) . . ? O10 Mn2 O13 99.24(12) . . ? O6 Mn2 O13 86.55(12) . . ? O10 Mn2 N2 83.16(13) . . ? O6 Mn2 N2 90.81(13) . . ? O13 Mn2 N2 177.22(13) . . ? O10 Mn2 O11 95.31(12) . . ? O6 Mn2 O11 96.95(12) . . ? O13 Mn2 O11 91.28(12) . . ? N2 Mn2 O11 89.90(13) . . ? O10 Mn2 O13 81.70(11) . 3_566 ? O6 Mn2 O13 87.16(11) . 3_566 ? O13 Mn2 O13 80.07(12) . 3_566 ? N2 Mn2 O13 98.95(12) . 3_566 ? O11 Mn2 O13 170.21(12) . 3_566 ? O10 Mn2 Nd1 38.85(9) . 3_566 ? O6 Mn2 Nd1 129.19(9) . 3_566 ? O13 Mn2 Nd1 91.99(8) . 3_566 ? N2 Mn2 Nd1 89.01(10) . 3_566 ? O11 Mn2 Nd1 133.86(8) . 3_566 ? O13 Mn2 Nd1 42.93(7) 3_566 3_566 ? O24 Cl1 O22 116.1(7) . . ? O24 Cl1 O23' 136.9(7) . . ? O22 Cl1 O23' 53.1(7) . . ? O24 Cl1 O21 111.7(3) . . ? O22 Cl1 O21 125.1(7) . . ? O23' Cl1 O21 104.3(5) . . ? O24 Cl1 O22' 92.9(6) . . ? O22 Cl1 O22' 52.5(7) . . ? O23' Cl1 O22' 102.7(8) . . ? O21 Cl1 O22' 101.0(5) . . ? O24 Cl1 O23 84.3(5) . . ? O22 Cl1 O23 104.6(7) . . ? O23' Cl1 O23 63.6(7) . . ? O21 Cl1 O23 105.4(4) . . ? O22' Cl1 O23 152.6(6) . . ? C7 N1 C9 121.9(4) . . ? C7 N1 Mn1 125.2(3) . . ? C9 N1 Mn1 112.7(3) . . ? C20 N2 C21 120.3(4) . . ? C20 N2 Mn2 127.0(3) . . ? C21 N2 Mn2 112.7(3) . . ? C1 O1 Mn1 127.8(3) . . ? C8' O2 C8 69.2(11) . . ? C8' O2 C2 125.7(9) . . ? C8 O2 C2 123.1(8) . . ? C12 O5 Mn1 115.3(3) . . ? C12 O5 Nd1 136.2(3) . . ? Mn1 O5 Nd1 108.53(13) . . ? C18 O6 Mn2 127.4(3) . . ? C18 O6 Nd1 127.4(3) . . ? Mn2 O6 Nd1 104.84(12) . . ? C13 O7 C19 116.4(4) . . ? C13 O7 Nd1 117.1(2) . . ? C19 O7 Nd1 126.5(3) . . ? C22 O8 Mn1 114.3(3) . 3_566 ? C22 O8 Nd1 134.0(3) . 3_566 ? Mn1 O8 Nd1 99.71(11) 3_566 3_566 ? C24 O10 Mn2 107.9(2) . . ? C24 O10 Nd1 118.5(2) . 3_566 ? Mn2 O10 Nd1 112.59(12) . 3_566 ? C25 O11 Mn2 122.3(3) . . ? C25 O12 Nd1 144.8(3) . . ? C27 O13 Mn2 119.2(3) . . ? C27 O13 Mn2 118.9(3) . 3_566 ? Mn2 O13 Mn2 99.93(12) . 3_566 ? C27 O13 Nd1 114.6(2) . . ? Mn2 O13 Nd1 101.93(11) . . ? Mn2 O13 Nd1 98.95(10) 3_566 . ? C28 O14 Nd1 132.9(3) . . ? C29 O15 Nd1 140.0(3) . . ? C29 O16 Mn1 124.3(3) . . ? C31 O17 Mn1 123.4(3) . . ? O1 C1 C6 124.8(4) . . ? O1 C1 C2 117.6(4) . . ? C6 C1 C2 117.6(5) . . ? O2 C2 C3 121.9(5) . . ? O2 C2 C1 116.9(5) . . ? C3 C2 C1 121.2(5) . . ? C4 C3 C2 120.2(5) . . ? C5 C4 C3 119.7(5) . . ? C4 C5 C6 121.5(5) . . ? C1 C6 C5 119.6(4) . . ? C1 C6 C7 122.7(4) . . ? C5 C6 C7 117.5(4) . . ? N1 C7 C6 125.5(4) . . ? N1 C9 C10 111.4(4) . . ? N1 C9 C11 109.3(3) . . ? C10 C9 C11 111.7(4) . . ? N1 C9 C12 104.5(3) . . ? C10 C9 C12 110.9(4) . . ? C11 C9 C12 108.7(4) . . ? O3 C10 C9 110.4(4) . . ? O4 C11 C9 108.7(4) . . ? O5 C12 C9 108.5(3) . . ? O7 C13 C14 125.3(4) . . ? O7 C13 C18 114.5(4) . . ? C14 C13 C18 120.2(4) . . ? C13 C14 C15 120.5(4) . . ? C16 C15 C14 120.2(4) . . ? C15 C16 C17 120.6(5) . . ? C18 C17 C16 119.0(4) . . ? C18 C17 C20 123.1(4) . . ? C16 C17 C20 117.7(4) . . ? O6 C18 C13 117.6(4) . . ? O6 C18 C17 123.1(4) . . ? C13 C18 C17 119.3(4) . . ? N2 C20 C17 124.8(4) . . ? N2 C21 C24 105.4(4) . . ? N2 C21 C22 108.9(3) . . ? C24 C21 C22 111.7(4) . . ? N2 C21 C23 111.4(3) . . ? C24 C21 C23 111.7(4) . . ? C22 C21 C23 107.8(4) . . ? O8 C22 C21 113.2(4) . . ? O9 C23 C21 113.7(4) . . ? O10 C24 C21 111.4(3) . . ? O12 C25 O11 124.0(4) . . ? O12 C25 C26 117.8(4) . . ? O11 C25 C26 118.3(4) . . ? O15 C29 O16 124.7(4) . . ? O15 C29 C30 117.3(4) . . ? O16 C29 C30 118.0(4) . . ? _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.95 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.890 _refine_diff_density_min -1.037 _refine_diff_density_rms 0.209