# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_414orto _database_code_depnum_ccdc_archive 'CCDC 915417' #TrackingRef '3_C27CrMn2H32O19N3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C105.50 H98 Cr4 Mn8 N10 O69' _chemical_formula_weight 3257.46 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' Cr Cr 0.3209 0.6236 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 14.5286(4) _cell_length_b 20.8778(7) _cell_length_c 22.7570(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6902.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 8114 _cell_measurement_theta_min 2.2706 _cell_measurement_theta_max 32.4223 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.567 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3298 _exptl_absorpt_coefficient_mu 1.107 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8090 _exptl_absorpt_correction_T_max 0.9167 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0267 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57133 _diffrn_reflns_av_R_equivalents 0.0906 _diffrn_reflns_av_unetI/netI 0.2880 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 2.27 _diffrn_reflns_theta_max 32.45 _reflns_number_total 22093 _reflns_number_gt 7809 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Wingx (Farrugia, 1999)' _computing_publication_material 'Wingx (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Two restraints have been used to fix CO distances in two disordered methanol solvent molecules. ; _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^)+(0.0318P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.023(13) _refine_ls_number_reflns 22093 _refine_ls_number_parameters 886 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1574 _refine_ls_R_factor_gt 0.0445 _refine_ls_wR_factor_ref 0.0944 _refine_ls_wR_factor_gt 0.0820 _refine_ls_goodness_of_fit_ref 0.685 _refine_ls_restrained_S_all 0.686 _refine_ls_shift/su_max 0.017 _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 0.0717(3) 0.5693(2) 0.1299(2) 0.0263(11) Uani 1 1 d . . . C2 C 0.1596(3) 0.5887(2) 0.1477(2) 0.0372(13) Uani 1 1 d . . . H2 H 0.1652 0.6221 0.1759 0.045 Uiso 1 1 calc R . . C3 C 0.2377(3) 0.5608(3) 0.1257(2) 0.0455(14) Uani 1 1 d . . . H3 H 0.2961 0.5734 0.1404 0.055 Uiso 1 1 calc R . . C4 C 0.2325(3) 0.5142(3) 0.0819(3) 0.0493(16) Uani 1 1 d . . . H4 H 0.2872 0.4955 0.0669 0.059 Uiso 1 1 calc R . . C5 C 0.1486(3) 0.4954(2) 0.0607(2) 0.0376(14) Uani 1 1 d . . . H5 H 0.1445 0.4641 0.0305 0.045 Uiso 1 1 calc R . . C6 C 0.0680(3) 0.5235(2) 0.0845(2) 0.0284(12) Uani 1 1 d . . . C7 C -0.0187(3) 0.5090(2) 0.0555(2) 0.0294(12) Uani 1 1 d . . . H7 H -0.0154 0.4857 0.0197 0.035 Uiso 1 1 calc R . . C8 C -0.1768(3) 0.5160(2) 0.03127(19) 0.0360(13) Uani 1 1 d . . . H8A H -0.1539 0.4922 -0.0034 0.043 Uiso 1 1 calc R . . H8B H -0.1982 0.5585 0.0177 0.043 Uiso 1 1 calc R . . C9 C -0.2568(3) 0.4801(3) 0.0578(2) 0.0392(14) Uani 1 1 d . . . H9A H -0.2342 0.4389 0.0736 0.047 Uiso 1 1 calc R . . H9B H -0.3017 0.4704 0.0263 0.047 Uiso 1 1 calc R . . C10 C -0.3057(3) 0.5159(3) 0.1063(2) 0.0478(15) Uani 1 1 d . . . H10A H -0.3628 0.4927 0.1166 0.057 Uiso 1 1 calc R . . H10B H -0.3233 0.5589 0.0918 0.057 Uiso 1 1 calc R . . C11 C -0.2850(3) 0.5071(2) 0.2088(2) 0.0299(11) Uani 1 1 d . . . H11 H -0.3438 0.4876 0.2059 0.036 Uiso 1 1 calc R . . C12 C -0.2484(3) 0.5149(2) 0.2673(2) 0.0273(11) Uani 1 1 d . . . C13 C -0.2927(3) 0.4861(2) 0.3146(2) 0.0344(12) Uani 1 1 d . . . H13 H -0.3436 0.4587 0.3071 0.041 Uiso 1 1 calc R . . C14 C -0.2653(4) 0.4961(2) 0.3723(2) 0.0440(14) Uani 1 1 d . . . H14 H -0.2954 0.4754 0.4041 0.053 Uiso 1 1 calc R . . C15 C -0.1924(3) 0.5373(2) 0.3816(2) 0.0389(13) Uani 1 1 d . . . H15 H -0.1733 0.5457 0.4207 0.047 Uiso 1 1 calc R . . C16 C -0.1470(3) 0.5664(2) 0.3364(2) 0.0322(12) Uani 1 1 d . . . H16 H -0.0964 0.5936 0.3451 0.039 Uiso 1 1 calc R . . C17 C -0.1728(3) 0.5573(2) 0.27711(18) 0.0241(10) Uani 1 1 d . . . C20 C -0.1904(3) 0.8702(3) 0.1886(2) 0.0401(13) Uani 1 1 d . . . C21 C -0.2037(4) 0.8929(3) 0.1315(2) 0.0564(16) Uani 1 1 d . . . H21 H -0.2037 0.8642 0.0991 0.068 Uiso 1 1 calc R . . C22 C -0.2171(5) 0.9587(3) 0.1228(3) 0.076(2) Uani 1 1 d . . . H22 H -0.2297 0.9739 0.0843 0.091 Uiso 1 1 calc R . . C23 C -0.2125(5) 1.0018(3) 0.1681(3) 0.089(2) Uani 1 1 d . . . H23 H -0.2210 1.0462 0.1608 0.107 Uiso 1 1 calc R . . C24 C -0.1958(5) 0.9808(3) 0.2235(3) 0.075(2) Uani 1 1 d . . . H24 H -0.1913 1.0106 0.2549 0.090 Uiso 1 1 calc R . . C25 C -0.1852(4) 0.9156(3) 0.2345(2) 0.0469(14) Uani 1 1 d . . . C26 C -0.1612(4) 0.8949(3) 0.2933(2) 0.0501(16) Uani 1 1 d . . . H26 H -0.1448 0.9275 0.3205 0.060 Uiso 1 1 calc R . . C27 C -0.1214(4) 0.8268(3) 0.3714(2) 0.0519(15) Uani 1 1 d . . . H27A H -0.1067 0.8686 0.3897 0.062 Uiso 1 1 calc R . . H27B H -0.0631 0.8025 0.3676 0.062 Uiso 1 1 calc R . . C28 C -0.1854(4) 0.7905(3) 0.4112(2) 0.0593(17) Uani 1 1 d . . . H28A H -0.2455 0.8128 0.4121 0.071 Uiso 1 1 calc R . . H28B H -0.1599 0.7912 0.4516 0.071 Uiso 1 1 calc R . . C29 C -0.2009(4) 0.7218(3) 0.3932(2) 0.0468(15) Uani 1 1 d . . . H29A H -0.1406 0.7002 0.3890 0.056 Uiso 1 1 calc R . . H29B H -0.2355 0.6995 0.4246 0.056 Uiso 1 1 calc R . . C30 C -0.3222(4) 0.6787(2) 0.3373(2) 0.0397(13) Uani 1 1 d . . . H30 H -0.3393 0.6612 0.3743 0.048 Uiso 1 1 calc R . . C31 C -0.3781(3) 0.6602(3) 0.2867(2) 0.0402(14) Uani 1 1 d . . . C32 C -0.4597(3) 0.6266(3) 0.2960(2) 0.0507(15) Uani 1 1 d . . . H32 H -0.4786 0.6177 0.3351 0.061 Uiso 1 1 calc R . . C33 C -0.5127(4) 0.6061(3) 0.2508(3) 0.0612(18) Uani 1 1 d . . . H33 H -0.5688 0.5842 0.2582 0.073 Uiso 1 1 calc R . . C34 C -0.4841(4) 0.6175(3) 0.1930(3) 0.0562(17) Uani 1 1 d . . . H34 H -0.5210 0.6031 0.1612 0.067 Uiso 1 1 calc R . . C35 C -0.4025(3) 0.6497(3) 0.1819(2) 0.0440(15) Uani 1 1 d . . . H35 H -0.3831 0.6565 0.1425 0.053 Uiso 1 1 calc R . . C36 C -0.3481(3) 0.6724(2) 0.2289(2) 0.0375(13) Uani 1 1 d . . . C37 C 0.3923(3) 0.8266(2) 0.45847(19) 0.0229(10) Uani 1 1 d . . . C38 C 0.4743(3) 0.7940(2) 0.42732(19) 0.0260(11) Uani 1 1 d . . . C39 C 0.6372(3) 0.7956(2) 0.58850(19) 0.0258(11) Uani 1 1 d . . . C40 C 0.7116(3) 0.8376(2) 0.55920(18) 0.0250(11) Uani 1 1 d . . . C41 C 0.5188(3) 0.9956(2) 0.54612(19) 0.0227(10) Uani 1 1 d . . . C42 C 0.5251(3) 0.9971(2) 0.47811(19) 0.0227(10) Uani 1 1 d . . . C43 C 0.5541(3) 1.2188(2) 0.42924(18) 0.0202(10) Uani 1 1 d . . . C44 C 0.6422(3) 1.1883(2) 0.45803(19) 0.0230(11) Uani 1 1 d . . . C45 C 0.3082(3) 1.1562(2) 0.55868(18) 0.0227(10) Uani 1 1 d . . . C46 C 0.3758(3) 1.1946(2) 0.59687(19) 0.0265(11) Uani 1 1 d . . . C47 C 0.3086(3) 0.7220(2) 0.2421(2) 0.0234(10) Uani 1 1 d . . . C48 C 0.3144(3) 0.7962(2) 0.2468(2) 0.0266(11) Uani 1 1 d . . . N1 N -0.0996(2) 0.52493(18) 0.07377(15) 0.0288(10) Uani 1 1 d . . . N2 N -0.2475(2) 0.52341(17) 0.16098(16) 0.0272(9) Uani 1 1 d . . . N3 N -0.1597(3) 0.8381(2) 0.31223(17) 0.0437(12) Uani 1 1 d . . . N4 N -0.2528(3) 0.71598(19) 0.33677(16) 0.0346(10) Uani 1 1 d . . . O1 O -0.00163(18) 0.59543(13) 0.15253(13) 0.0260(7) Uani 1 1 d . . . O2 O -0.12921(19) 0.58719(13) 0.23460(12) 0.0269(7) Uani 1 1 d . . . O3 O -0.1777(2) 0.80856(19) 0.19665(13) 0.0486(10) Uani 1 1 d . . . O4 O -0.2693(2) 0.70207(15) 0.21711(12) 0.0355(8) Uani 1 1 d . . . O5 O 0.41253(18) 0.86229(14) 0.50230(12) 0.0291(8) Uani 1 1 d . . . O6 O 0.5530(2) 0.80942(15) 0.44755(13) 0.0299(8) Uani 1 1 d . . . O7 O 0.3143(2) 0.81636(16) 0.44048(13) 0.0322(8) Uani 1 1 d . . . O8 O 0.45841(18) 0.75680(15) 0.38658(13) 0.0331(8) Uani 1 1 d . . . O9 O 0.5553(2) 0.80572(14) 0.57218(13) 0.0276(8) Uani 1 1 d . . . O10 O 0.68139(19) 0.87600(15) 0.52115(12) 0.0285(7) Uani 1 1 d . . . O11 O 0.16248(19) 0.74576(15) 0.37483(13) 0.0333(8) Uani 1 1 d . . . O12 O 0.2932(2) 0.66903(15) 0.42608(12) 0.0324(8) Uani 1 1 d . . . O13 O 0.53077(19) 0.94133(16) 0.56918(12) 0.0281(8) Uani 1 1 d . . . O14 O 0.5445(2) 0.94393(15) 0.45464(12) 0.0272(7) Uani 1 1 d . . . O15 O 0.5046(2) 1.04616(16) 0.57208(12) 0.0332(8) Uani 1 1 d . . . O16 O 0.5087(2) 1.04788(15) 0.45276(13) 0.0304(8) Uani 1 1 d . . . O17 O 0.4794(2) 1.20176(15) 0.44713(13) 0.0303(8) Uani 1 1 d . . . O18 O 0.63207(19) 1.15225(15) 0.49945(13) 0.0314(8) Uani 1 1 d . . . O19 O 0.42843(18) 0.75941(14) 0.11145(12) 0.0287(7) Uani 1 1 d . . . O20 O 0.28204(19) 0.70499(14) 0.06548(12) 0.0265(8) Uani 1 1 d . . . O21 O 0.33965(18) 1.12261(15) 0.51977(13) 0.0294(7) Uani 1 1 d . . . O22 O 0.4593(2) 1.19012(15) 0.58782(13) 0.0304(8) Uani 1 1 d . . . O23 O 0.2764(2) 0.83669(14) 0.07215(12) 0.0267(8) Uani 1 1 d . . . O24 O 0.16148(19) 0.77120(14) 0.13803(12) 0.0297(7) Uani 1 1 d . . . O25 O 0.3099(2) 0.69056(14) 0.28787(13) 0.0304(8) Uani 1 1 d . . . O26 O 0.3183(2) 0.82117(15) 0.29532(13) 0.0359(9) Uani 1 1 d . . . O27 O 0.3048(2) 0.69991(14) 0.19041(13) 0.0280(7) Uani 1 1 d . . . O28 O 0.3137(2) 0.82530(14) 0.19742(13) 0.0277(8) Uani 1 1 d . . . Cr1 Cr 0.29614(5) 0.76762(4) 0.12993(3) 0.02725(18) Uani 1 1 d . . . Cr2 Cr 0.54697(5) 0.87224(4) 0.51162(3) 0.02648(18) Uani 1 1 d . . . Mn1 Mn -0.12000(4) 0.56076(3) 0.15476(3) 0.02285(16) Uani 1 1 d . . . Mn2 Mn -0.21333(5) 0.76495(4) 0.26475(3) 0.0381(2) Uani 1 1 d . A . Mn3 Mn 0.48872(5) 1.12838(4) 0.51468(3) 0.02954(18) Uani 1 1 d . . . Mn4 Mn 0.31256(5) 0.75019(4) 0.36530(3) 0.03434(19) Uani 1 1 d . . . N6 N -0.0610(3) 0.4613(2) 0.19255(18) 0.0350(11) Uani 1 1 d . . . C1A C -0.0585(4) 0.4368(3) 0.2361(3) 0.0495(15) Uani 1 1 d . . . C2A C -0.0618(4) 0.4040(3) 0.2956(2) 0.0644(19) Uani 1 1 d . . . H2A1 H -0.1256 0.4020 0.3093 0.097 Uiso 1 1 calc R . . H2A2 H -0.0247 0.4283 0.3238 0.097 Uiso 1 1 calc R . . H2A3 H -0.0371 0.3605 0.2920 0.097 Uiso 1 1 calc R . . O1M O -0.08594(19) 0.70691(14) 0.26603(13) 0.0359(8) Uani 1 1 d . . . C1M C 0.0032(3) 0.7262(2) 0.2466(3) 0.0620(17) Uani 1 1 d . . . H1M1 H -0.0019 0.7471 0.2082 0.093 Uiso 1 1 calc R . . H1M2 H 0.0431 0.6886 0.2434 0.093 Uiso 1 1 calc R . . H1M3 H 0.0296 0.7564 0.2750 0.093 Uiso 1 1 calc R . . O2M O -0.18325(19) 0.64985(13) 0.12535(13) 0.0306(8) Uani 1 1 d . . . C2M C -0.1449(3) 0.6944(2) 0.0836(2) 0.0443(14) Uani 1 1 d . . . H2M1 H -0.0963 0.7195 0.1026 0.066 Uiso 1 1 calc R . . H2M2 H -0.1934 0.7232 0.0696 0.066 Uiso 1 1 calc R . . H2M3 H -0.1190 0.6707 0.0503 0.066 Uiso 1 1 calc R . . O3M O -0.3491(2) 0.81639(16) 0.26576(15) 0.0448(9) Uani 1 1 d D . . C3MA C -0.4184(6) 0.8178(4) 0.2145(4) 0.057(3) Uiso 0.642(6) 1 d P A 1 H3M1 H -0.4691 0.7882 0.2228 0.085 Uiso 0.642(6) 1 calc PR A 1 H3M2 H -0.3874 0.8049 0.1782 0.085 Uiso 0.642(6) 1 calc PR A 1 H3M3 H -0.4427 0.8613 0.2100 0.085 Uiso 0.642(6) 1 calc PR A 1 O6M O -0.3988(4) 0.9065(3) 0.3379(3) 0.068(2) Uiso 0.642(6) 1 d P A 1 C6M C -0.4346(6) 0.9586(5) 0.3097(4) 0.071(3) Uiso 0.642(6) 1 d P A 1 H6M1 H -0.4790 0.9800 0.3355 0.106 Uiso 0.642(6) 1 calc PR A 1 H6M2 H -0.4656 0.9447 0.2737 0.106 Uiso 0.642(6) 1 calc PR A 1 H6M3 H -0.3849 0.9884 0.2998 0.106 Uiso 0.642(6) 1 calc PR A 1 C3MB C -0.3840(10) 0.8529(7) 0.3110(6) 0.047(5) Uiso 0.358(6) 1 d PD A 2 H3M4 H -0.4385 0.8762 0.2972 0.070 Uiso 0.358(6) 1 calc PR A 2 H3M5 H -0.3372 0.8836 0.3241 0.070 Uiso 0.358(6) 1 calc PR A 2 H3M6 H -0.4012 0.8250 0.3438 0.070 Uiso 0.358(6) 1 calc PR A 2 O4W O -0.4440(12) 0.8482(8) 0.1763(8) 0.132(7) Uiso 0.358(6) 1 d P A 2 O3W O 0.4324(5) 0.5806(4) 0.4318(3) 0.064(2) Uiso 0.50 1 d P . . O5M O 0.6069(4) 0.6164(3) 0.4628(3) 0.0380(17) Uiso 0.50 1 d PD . . C5M C 0.5826(6) 0.6551(4) 0.5067(4) 0.026(2) Uiso 0.50 1 d PD . . H5M1 H 0.5983 0.6350 0.5443 0.039 Uiso 0.50 1 calc PR . . H5M2 H 0.5161 0.6629 0.5051 0.039 Uiso 0.50 1 calc PR . . H5M3 H 0.6155 0.6959 0.5031 0.039 Uiso 0.50 1 calc PR . . O7M O 0.0523(7) 0.6270(5) 0.9618(4) 0.085(3) Uiso 0.50 1 d P B 1 C7M C 0.0249(10) 0.5719(7) 0.9206(7) 0.103(5) Uiso 0.50 1 d P B 1 H7M1 H 0.0616 0.5339 0.9300 0.154 Uiso 0.50 1 calc PR B 1 H7M2 H 0.0360 0.5845 0.8798 0.154 Uiso 0.50 1 calc PR B 1 H7M3 H -0.0406 0.5621 0.9259 0.154 Uiso 0.50 1 calc PR B 1 O5W O -0.0129(8) 0.6016(6) 0.9528(5) 0.106(4) Uiso 0.50 1 d P C 2 O6W O 0.1132(5) 0.6594(3) 0.9846(3) 0.0477(18) Uiso 0.50 1 d P D 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.030(3) 0.020(3) 0.028(3) 0.011(2) -0.003(2) -0.002(2) C2 0.031(3) 0.038(3) 0.043(3) 0.002(3) 0.002(3) -0.003(2) C3 0.034(3) 0.049(4) 0.054(4) 0.009(3) 0.002(3) -0.016(3) C4 0.030(3) 0.059(4) 0.060(4) 0.020(3) 0.014(3) 0.011(3) C5 0.035(3) 0.035(3) 0.043(3) 0.012(3) 0.010(3) 0.012(2) C6 0.027(3) 0.024(3) 0.034(3) 0.018(2) 0.003(2) 0.002(2) C7 0.032(3) 0.027(3) 0.029(3) 0.001(2) 0.005(2) 0.011(2) C8 0.039(3) 0.049(3) 0.020(3) -0.002(2) -0.011(2) -0.004(3) C9 0.031(3) 0.061(4) 0.025(3) -0.017(3) -0.010(2) -0.015(3) C10 0.028(3) 0.073(4) 0.043(3) -0.010(3) -0.014(3) 0.002(3) C11 0.028(3) 0.034(3) 0.027(3) -0.002(2) 0.003(2) -0.006(2) C12 0.026(2) 0.030(3) 0.025(3) -0.007(2) 0.004(2) -0.002(2) C13 0.036(3) 0.037(3) 0.030(3) -0.006(2) 0.008(3) -0.002(3) C14 0.056(4) 0.041(3) 0.035(3) 0.007(3) 0.021(3) 0.002(3) C15 0.051(3) 0.048(4) 0.018(3) 0.004(2) 0.010(2) 0.009(3) C16 0.034(3) 0.032(3) 0.031(3) -0.007(2) 0.003(2) -0.004(2) C17 0.025(2) 0.033(3) 0.014(2) -0.008(2) -0.0030(19) 0.003(2) C20 0.050(3) 0.047(4) 0.023(3) -0.002(3) 0.012(2) 0.001(3) C21 0.068(4) 0.068(4) 0.033(3) 0.004(3) 0.007(3) -0.021(3) C22 0.119(6) 0.080(5) 0.028(4) 0.005(3) 0.013(4) -0.023(5) C23 0.147(7) 0.065(5) 0.056(5) -0.018(4) 0.025(5) -0.026(5) C24 0.135(6) 0.056(5) 0.034(4) 0.008(3) 0.008(4) -0.023(4) C25 0.062(4) 0.051(4) 0.027(3) -0.004(3) 0.009(3) -0.014(3) C26 0.075(4) 0.051(4) 0.025(3) -0.012(3) 0.008(3) -0.002(3) C27 0.068(4) 0.052(4) 0.036(3) -0.018(3) -0.007(3) 0.002(3) C28 0.076(4) 0.076(5) 0.026(3) -0.014(3) 0.001(3) 0.013(4) C29 0.050(3) 0.069(4) 0.021(3) -0.003(3) 0.001(3) 0.006(3) C30 0.051(3) 0.049(3) 0.019(3) -0.001(3) 0.004(2) 0.010(3) C31 0.033(3) 0.061(4) 0.027(3) -0.017(3) 0.000(2) 0.010(3) C32 0.038(3) 0.072(4) 0.043(4) -0.008(3) 0.007(3) 0.011(3) C33 0.029(3) 0.090(5) 0.065(4) -0.017(4) -0.005(3) 0.001(3) C34 0.028(3) 0.089(5) 0.052(4) -0.013(4) -0.018(3) 0.013(3) C35 0.030(3) 0.069(4) 0.033(3) -0.011(3) -0.004(2) 0.024(3) C36 0.034(3) 0.046(3) 0.033(3) -0.008(3) -0.005(3) 0.020(3) C37 0.027(3) 0.028(3) 0.014(2) 0.001(2) -0.001(2) 0.004(2) C38 0.034(3) 0.030(3) 0.014(2) -0.001(2) 0.006(2) -0.003(2) C39 0.039(3) 0.022(3) 0.017(3) -0.004(2) 0.008(2) 0.003(2) C40 0.025(3) 0.031(3) 0.018(3) -0.006(2) 0.009(2) 0.000(2) C41 0.020(2) 0.028(3) 0.020(2) -0.007(2) 0.005(2) 0.001(2) C42 0.020(2) 0.029(3) 0.019(3) 0.000(2) 0.001(2) -0.005(2) C43 0.024(2) 0.023(3) 0.015(2) -0.004(2) -0.002(2) 0.004(2) C44 0.030(3) 0.019(3) 0.020(3) -0.003(2) 0.003(2) 0.001(2) C45 0.035(3) 0.017(3) 0.015(3) 0.0015(19) -0.005(2) -0.002(2) C46 0.033(3) 0.025(3) 0.021(3) 0.008(2) 0.000(2) 0.006(2) C47 0.021(2) 0.025(3) 0.024(3) -0.003(2) -0.005(2) -0.001(2) C48 0.028(3) 0.029(3) 0.022(3) -0.004(2) -0.001(2) -0.003(2) N1 0.032(2) 0.034(3) 0.020(2) 0.0052(18) -0.0039(18) 0.004(2) N2 0.033(2) 0.034(2) 0.015(2) -0.0099(18) -0.0063(18) -0.0003(19) N3 0.056(3) 0.055(3) 0.020(2) -0.011(2) 0.004(2) 0.013(3) N4 0.032(2) 0.043(3) 0.029(2) -0.007(2) -0.0019(19) 0.002(2) O1 0.0224(16) 0.0288(18) 0.0267(18) -0.0042(15) 0.0028(15) -0.0046(14) O2 0.0278(17) 0.036(2) 0.0165(17) 0.0004(14) -0.0030(14) -0.0021(15) O3 0.072(3) 0.053(3) 0.0200(19) -0.0094(18) 0.0113(18) 0.008(2) O4 0.036(2) 0.047(2) 0.0235(18) -0.0106(16) -0.0005(15) 0.0099(17) O5 0.0312(17) 0.034(2) 0.0222(19) 0.0024(16) 0.0048(14) 0.0071(15) O6 0.0300(18) 0.034(2) 0.0254(19) -0.0052(16) 0.0031(15) 0.0009(16) O7 0.0219(17) 0.045(2) 0.030(2) -0.0103(16) -0.0038(15) 0.0018(16) O8 0.0330(18) 0.039(2) 0.0276(18) -0.0105(17) 0.0040(14) -0.0001(16) O9 0.0260(17) 0.027(2) 0.0302(19) -0.0005(15) -0.0005(15) 0.0010(15) O10 0.0302(17) 0.038(2) 0.0172(16) 0.0055(16) 0.0022(14) -0.0017(16) O11 0.0350(17) 0.038(2) 0.0265(18) 0.0024(17) -0.0039(14) -0.0052(16) O12 0.0278(19) 0.046(2) 0.0228(18) 0.0039(15) 0.0015(15) 0.0019(17) O13 0.0365(19) 0.029(2) 0.0185(17) 0.0000(15) 0.0021(14) -0.0024(17) O14 0.0376(19) 0.028(2) 0.0159(16) -0.0033(15) 0.0017(14) 0.0009(16) O15 0.048(2) 0.035(2) 0.0166(17) -0.0003(15) 0.0042(15) -0.0054(18) O16 0.0360(19) 0.034(2) 0.0211(18) 0.0031(16) 0.0065(15) -0.0013(17) O17 0.0215(17) 0.037(2) 0.0328(19) 0.0050(16) -0.0027(15) 0.0063(16) O18 0.0336(18) 0.038(2) 0.0225(19) 0.0046(16) -0.0004(15) -0.0015(16) O19 0.0280(17) 0.0285(19) 0.0296(18) -0.0077(15) -0.0041(13) 0.0020(15) O20 0.0243(17) 0.033(2) 0.0222(17) -0.0048(14) -0.0018(14) 0.0011(15) O21 0.0293(17) 0.037(2) 0.0221(17) -0.0070(17) 0.0046(14) 0.0039(15) O22 0.0258(18) 0.038(2) 0.0276(19) -0.0030(16) -0.0016(15) 0.0023(16) O23 0.0282(18) 0.0273(19) 0.0246(18) 0.0032(14) -0.0003(15) 0.0009(15) O24 0.0377(18) 0.0289(18) 0.0226(17) 0.0075(16) 0.0072(14) 0.0034(15) O25 0.044(2) 0.030(2) 0.0177(18) 0.0024(15) -0.0038(15) -0.0006(17) O26 0.061(2) 0.026(2) 0.0204(19) -0.0046(15) 0.0002(17) -0.0070(18) O27 0.0363(19) 0.0267(19) 0.0212(17) -0.0037(14) -0.0028(15) -0.0006(16) O28 0.044(2) 0.0182(18) 0.0212(18) -0.0018(14) 0.0015(15) 0.0036(15) Cr1 0.0326(4) 0.0302(4) 0.0189(4) -0.0024(4) -0.0020(3) 0.0039(4) Cr2 0.0272(4) 0.0338(5) 0.0184(4) -0.0015(4) 0.0025(3) -0.0007(4) Mn1 0.0229(3) 0.0297(4) 0.0159(4) -0.0024(3) -0.0020(3) 0.0003(3) Mn2 0.0468(5) 0.0481(5) 0.0194(4) -0.0093(4) 0.0005(3) 0.0088(4) Mn3 0.0319(4) 0.0319(4) 0.0249(4) -0.0002(4) 0.0066(3) -0.0010(4) Mn4 0.0383(4) 0.0448(5) 0.0199(4) -0.0021(4) -0.0006(3) -0.0088(4) N6 0.042(3) 0.040(3) 0.024(2) 0.006(2) 0.003(2) -0.004(2) C1A 0.048(3) 0.055(4) 0.045(4) -0.001(3) -0.001(3) 0.012(3) C2A 0.092(5) 0.060(4) 0.041(4) 0.025(3) 0.000(3) 0.029(4) O1M 0.0307(18) 0.046(2) 0.031(2) -0.0050(17) 0.0081(15) -0.0015(16) C1M 0.056(4) 0.048(4) 0.082(4) -0.024(3) 0.014(3) -0.012(3) O2M 0.0355(18) 0.0300(19) 0.0264(18) 0.0030(15) 0.0011(15) 0.0016(15) C2M 0.062(4) 0.044(4) 0.027(3) 0.007(3) 0.013(3) 0.004(3) O3M 0.047(2) 0.052(2) 0.035(2) -0.0014(18) 0.0029(17) 0.0210(17) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.304(5) . ? C1 C2 1.399(6) . ? C1 C6 1.409(6) . ? C2 C3 1.370(6) . ? C2 H2 0.9500 . ? C3 C4 1.394(7) . ? C3 H3 0.9500 . ? C4 C5 1.369(7) . ? C4 H4 0.9500 . ? C5 C6 1.417(6) . ? C5 H5 0.9500 . ? C6 C7 1.454(6) . ? C7 N1 1.291(5) . ? C7 H7 0.9500 . ? C8 N1 1.492(5) . ? C8 C9 1.509(6) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.510(6) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 N2 1.513(5) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 N2 1.263(5) . ? C11 C12 1.442(6) . ? C11 H11 0.9500 . ? C12 C13 1.391(6) . ? C12 C17 1.428(6) . ? C13 C14 1.387(6) . ? C13 H13 0.9500 . ? C14 C15 1.380(7) . ? C14 H14 0.9500 . ? C15 C16 1.363(6) . ? C15 H15 0.9500 . ? C16 C17 1.414(6) . ? C16 H16 0.9500 . ? C17 O2 1.314(5) . ? C20 O3 1.313(6) . ? C20 C21 1.397(7) . ? C20 C25 1.413(7) . ? C21 C22 1.401(8) . ? C21 H21 0.9500 . ? C22 C23 1.371(8) . ? C22 H22 0.9500 . ? C23 C24 1.357(8) . ? C23 H23 0.9500 . ? C24 C25 1.391(7) . ? C24 H24 0.9500 . ? C25 C26 1.449(7) . ? C26 N3 1.262(6) . ? C26 H26 0.9500 . ? C27 N3 1.476(6) . ? C27 C28 1.502(7) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.509(7) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 N4 1.494(6) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 N4 1.274(6) . ? C30 C31 1.461(6) . ? C30 H30 0.9500 . ? C31 C32 1.394(7) . ? C31 C36 1.408(6) . ? C32 C33 1.354(7) . ? C32 H32 0.9500 . ? C33 C34 1.398(7) . ? C33 H33 0.9500 . ? C34 C35 1.387(7) . ? C34 H34 0.9500 . ? C35 C36 1.412(6) . ? C35 H35 0.9500 . ? C36 O4 1.330(5) . ? C37 O7 1.224(5) . ? C37 O5 1.280(5) . ? C37 C38 1.545(6) . ? C38 O8 1.231(5) . ? C38 O6 1.274(5) . ? C39 O11 1.256(5) 3_566 ? C39 O9 1.264(5) . ? C39 C40 1.544(6) . ? C40 O12 1.240(5) 3_566 ? C40 O10 1.259(5) . ? C41 O15 1.226(5) . ? C41 O13 1.262(5) . ? C41 C42 1.551(6) . ? C42 O16 1.229(5) . ? C42 O14 1.264(5) . ? C43 O17 1.213(5) . ? C43 O19 1.281(5) 4_655 ? C43 C44 1.571(6) . ? C44 O18 1.215(5) . ? C44 O20 1.273(5) 4_655 ? C45 O21 1.218(5) . ? C45 O23 1.276(5) 2_575 ? C45 C46 1.538(6) . ? C46 O22 1.234(5) . ? C46 O24 1.296(5) 2_575 ? C47 O25 1.232(5) . ? C47 O27 1.264(5) . ? C47 C48 1.556(6) . ? C48 O26 1.221(5) . ? C48 O28 1.278(5) . ? N1 Mn1 2.011(4) . ? N2 Mn1 2.014(4) . ? N3 Mn2 2.026(4) . ? N4 Mn2 2.015(4) . ? O1 Mn1 1.867(3) . ? O2 Mn1 1.903(3) . ? O3 Mn2 1.871(3) . ? O4 Mn2 1.887(3) . ? O5 Cr2 1.976(3) . ? O6 Cr2 1.963(3) . ? O7 Mn4 2.199(3) . ? O8 Mn4 2.178(3) . ? O9 Cr2 1.961(3) . ? O10 Cr2 1.967(3) . ? O11 C39 1.256(5) 3_466 ? O11 Mn4 2.193(3) . ? O12 C40 1.240(5) 3_466 ? O12 Mn4 2.205(3) . ? O13 Cr2 1.963(3) . ? O14 Cr2 1.981(3) . ? O15 Mn3 2.169(3) . ? O16 Mn3 2.212(3) . ? O17 Mn3 2.174(3) . ? O18 Mn3 2.169(3) . ? O19 C43 1.281(5) 4_645 ? O19 Cr1 1.975(3) . ? O20 C44 1.273(5) 4_645 ? O20 Cr1 1.976(3) . ? O21 Mn3 2.172(3) . ? O22 Mn3 2.148(3) . ? O23 C45 1.276(5) 2_574 ? O23 Cr1 1.972(3) . ? O24 C46 1.296(5) 2_574 ? O24 Cr1 1.967(3) . ? O25 Mn4 2.158(3) . ? O26 Mn4 2.177(3) . ? O27 Cr1 1.977(3) . ? O28 Cr1 1.968(3) . ? Mn1 O2M 2.180(3) . ? Mn1 N6 2.405(4) . ? Mn2 O1M 2.212(3) . ? Mn2 O3M 2.246(3) . ? N6 C1A 1.116(6) . ? C1A C2A 1.518(7) . ? C2A H2A1 0.9800 . ? C2A H2A2 0.9800 . ? C2A H2A3 0.9800 . ? O1M C1M 1.427(5) . ? C1M H1M1 0.9800 . ? C1M H1M2 0.9800 . ? C1M H1M3 0.9800 . ? O2M C2M 1.441(5) . ? C2M H2M1 0.9800 . ? C2M H2M2 0.9800 . ? C2M H2M3 0.9800 . ? O3M C3MB 1.377(12) . ? O3M C3MA 1.540(9) . ? C3MA H3M1 0.9800 . ? C3MA H3M2 0.9800 . ? C3MA H3M3 0.9800 . ? O6M C6M 1.364(10) . ? C6M H6M1 0.9800 . ? C6M H6M2 0.9800 . ? C6M H6M3 0.9800 . ? C3MB H3M4 0.9800 . ? C3MB H3M5 0.9800 . ? C3MB H3M6 0.9800 . ? O5M C5M 1.335(8) . ? C5M H5M1 0.9800 . ? C5M H5M2 0.9800 . ? C5M H5M3 0.9800 . ? O7M C7M 1.537(17) . ? C7M H7M1 0.9800 . ? C7M H7M2 0.9800 . ? C7M H7M3 0.9800 . ? 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 O1 C1 C2 120.7(4) . . ? O1 C1 C6 122.8(4) . . ? C2 C1 C6 116.4(4) . . ? C3 C2 C1 121.8(5) . . ? C3 C2 H2 119.1 . . ? C1 C2 H2 119.1 . . ? C2 C3 C4 120.8(5) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C5 C4 C3 120.1(5) . . ? C5 C4 H4 120.0 . . ? C3 C4 H4 120.0 . . ? C4 C5 C6 118.8(5) . . ? C4 C5 H5 120.6 . . ? C6 C5 H5 120.6 . . ? C1 C6 C5 122.0(4) . . ? C1 C6 C7 120.5(4) . . ? C5 C6 C7 117.1(5) . . ? N1 C7 C6 126.1(4) . . ? N1 C7 H7 116.9 . . ? C6 C7 H7 116.9 . . ? N1 C8 C9 112.4(4) . . ? N1 C8 H8A 109.1 . . ? C9 C8 H8A 109.1 . . ? N1 C8 H8B 109.1 . . ? C9 C8 H8B 109.1 . . ? H8A C8 H8B 107.8 . . ? C8 C9 C10 114.2(4) . . ? C8 C9 H9A 108.7 . . ? C10 C9 H9A 108.7 . . ? C8 C9 H9B 108.7 . . ? C10 C9 H9B 108.7 . . ? H9A C9 H9B 107.6 . . ? C9 C10 N2 113.0(4) . . ? C9 C10 H10A 109.0 . . ? N2 C10 H10A 109.0 . . ? C9 C10 H10B 109.0 . . ? N2 C10 H10B 109.0 . . ? H10A C10 H10B 107.8 . . ? N2 C11 C12 127.3(4) . . ? N2 C11 H11 116.4 . . ? C12 C11 H11 116.4 . . ? C13 C12 C17 120.2(4) . . ? C13 C12 C11 119.7(4) . . ? C17 C12 C11 119.8(4) . . ? C14 C13 C12 122.3(5) . . ? C14 C13 H13 118.8 . . ? C12 C13 H13 118.8 . . ? C15 C14 C13 117.3(5) . . ? C15 C14 H14 121.4 . . ? C13 C14 H14 121.4 . . ? C16 C15 C14 122.2(5) . . ? C16 C15 H15 118.9 . . ? C14 C15 H15 118.9 . . ? C15 C16 C17 122.1(4) . . ? C15 C16 H16 118.9 . . ? C17 C16 H16 118.9 . . ? O2 C17 C16 120.8(4) . . ? O2 C17 C12 123.3(4) . . ? C16 C17 C12 115.8(4) . . ? O3 C20 C21 118.8(5) . . ? O3 C20 C25 123.2(5) . . ? C21 C20 C25 117.8(5) . . ? C20 C21 C22 119.0(5) . . ? C20 C21 H21 120.5 . . ? C22 C21 H21 120.5 . . ? C23 C22 C21 122.0(6) . . ? C23 C22 H22 119.0 . . ? C21 C22 H22 119.0 . . ? C24 C23 C22 119.7(7) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C23 C24 C25 120.2(6) . . ? C23 C24 H24 119.9 . . ? C25 C24 H24 119.9 . . ? C24 C25 C20 121.2(5) . . ? C24 C25 C26 119.0(5) . . ? C20 C25 C26 119.6(5) . . ? N3 C26 C25 126.9(5) . . ? N3 C26 H26 116.5 . . ? C25 C26 H26 116.5 . . ? N3 C27 C28 113.4(5) . . ? N3 C27 H27A 108.9 . . ? C28 C27 H27A 108.9 . . ? N3 C27 H27B 108.9 . . ? C28 C27 H27B 108.9 . . ? H27A C27 H27B 107.7 . . ? C27 C28 C29 114.1(4) . . ? C27 C28 H28A 108.7 . . ? C29 C28 H28A 108.7 . . ? C27 C28 H28B 108.7 . . ? C29 C28 H28B 108.7 . . ? H28A C28 H28B 107.6 . . ? N4 C29 C28 112.7(4) . . ? N4 C29 H29A 109.0 . . ? C28 C29 H29A 109.0 . . ? N4 C29 H29B 109.0 . . ? C28 C29 H29B 109.0 . . ? H29A C29 H29B 107.8 . . ? N4 C30 C31 126.5(5) . . ? N4 C30 H30 116.8 . . ? C31 C30 H30 116.8 . . ? C32 C31 C36 119.7(5) . . ? C32 C31 C30 119.1(5) . . ? C36 C31 C30 121.1(5) . . ? C33 C32 C31 121.8(5) . . ? C33 C32 H32 119.1 . . ? C31 C32 H32 119.1 . . ? C32 C33 C34 119.5(5) . . ? C32 C33 H33 120.3 . . ? C34 C33 H33 120.3 . . ? C35 C34 C33 120.5(5) . . ? C35 C34 H34 119.7 . . ? C33 C34 H34 119.7 . . ? C34 C35 C36 120.1(5) . . ? C34 C35 H35 120.0 . . ? C36 C35 H35 120.0 . . ? O4 C36 C31 122.7(4) . . ? O4 C36 C35 118.9(5) . . ? C31 C36 C35 118.4(5) . . ? O7 C37 O5 125.1(4) . . ? O7 C37 C38 119.0(4) . . ? O5 C37 C38 115.9(4) . . ? O8 C38 O6 126.9(4) . . ? O8 C38 C37 118.6(4) . . ? O6 C38 C37 114.5(4) . . ? O11 C39 O9 125.9(4) 3_566 . ? O11 C39 C40 118.2(4) 3_566 . ? O9 C39 C40 115.9(4) . . ? O12 C40 O10 126.2(4) 3_566 . ? O12 C40 C39 119.3(4) 3_566 . ? O10 C40 C39 114.5(4) . . ? O15 C41 O13 126.6(4) . . ? O15 C41 C42 118.3(4) . . ? O13 C41 C42 115.1(4) . . ? O16 C42 O14 127.0(4) . . ? O16 C42 C41 118.3(4) . . ? O14 C42 C41 114.7(4) . . ? O17 C43 O19 127.8(4) . 4_655 ? O17 C43 C44 118.0(4) . . ? O19 C43 C44 114.1(4) 4_655 . ? O18 C44 O20 126.9(4) . 4_655 ? O18 C44 C43 118.4(4) . . ? O20 C44 C43 114.7(4) 4_655 . ? O21 C45 O23 127.1(4) . 2_575 ? O21 C45 C46 118.1(4) . . ? O23 C45 C46 114.7(4) 2_575 . ? O22 C46 O24 125.0(4) . 2_575 ? O22 C46 C45 119.6(4) . . ? O24 C46 C45 115.4(4) 2_575 . ? O25 C47 O27 126.4(4) . . ? O25 C47 C48 118.1(4) . . ? O27 C47 C48 115.5(4) . . ? O26 C48 O28 126.4(4) . . ? O26 C48 C47 119.4(4) . . ? O28 C48 C47 114.3(4) . . ? C7 N1 C8 116.3(4) . . ? C7 N1 Mn1 121.7(3) . . ? C8 N1 Mn1 122.0(3) . . ? C11 N2 C10 116.1(4) . . ? C11 N2 Mn1 124.1(3) . . ? C10 N2 Mn1 119.8(3) . . ? C26 N3 C27 117.9(5) . . ? C26 N3 Mn2 121.3(4) . . ? C27 N3 Mn2 120.8(4) . . ? C30 N4 C29 116.2(4) . . ? C30 N4 Mn2 122.9(3) . . ? C29 N4 Mn2 121.0(3) . . ? C1 O1 Mn1 127.0(3) . . ? C17 O2 Mn1 126.8(3) . . ? C20 O3 Mn2 123.6(3) . . ? C36 O4 Mn2 125.4(3) . . ? C37 O5 Cr2 111.8(3) . . ? C38 O6 Cr2 113.4(3) . . ? C37 O7 Mn4 112.3(3) . . ? C38 O8 Mn4 113.0(3) . . ? C39 O9 Cr2 112.5(3) . . ? C40 O10 Cr2 113.4(3) . . ? C39 O11 Mn4 112.7(3) 3_466 . ? C40 O12 Mn4 112.2(3) 3_466 . ? C41 O13 Cr2 113.6(3) . . ? C42 O14 Cr2 113.1(3) . . ? C41 O15 Mn3 114.1(3) . . ? C42 O16 Mn3 112.4(3) . . ? C43 O17 Mn3 112.8(3) . . ? C44 O18 Mn3 112.5(3) . . ? C43 O19 Cr1 113.8(3) 4_645 . ? C44 O20 Cr1 113.8(3) 4_645 . ? C45 O21 Mn3 112.4(3) . . ? C46 O22 Mn3 111.8(3) . . ? C45 O23 Cr1 112.7(3) 2_574 . ? C46 O24 Cr1 111.6(3) 2_574 . ? C47 O25 Mn4 112.6(3) . . ? C48 O26 Mn4 111.7(3) . . ? C47 O27 Cr1 112.9(3) . . ? C48 O28 Cr1 113.4(3) . . ? O24 Cr1 O28 91.85(12) . . ? O24 Cr1 O23 83.71(12) . . ? O28 Cr1 O23 95.26(12) . . ? O24 Cr1 O19 172.51(12) . . ? O28 Cr1 O19 95.36(12) . . ? O23 Cr1 O19 93.59(12) . . ? O24 Cr1 O20 89.52(12) . . ? O28 Cr1 O20 176.11(13) . . ? O23 Cr1 O20 88.50(12) . . ? O19 Cr1 O20 83.41(12) . . ? O24 Cr1 O27 91.44(12) . . ? O28 Cr1 O27 83.45(12) . . ? O23 Cr1 O27 174.95(13) . . ? O19 Cr1 O27 91.39(12) . . ? O20 Cr1 O27 92.88(12) . . ? O9 Cr2 O13 93.37(13) . . ? O9 Cr2 O6 92.64(12) . . ? O13 Cr2 O6 172.79(13) . . ? O9 Cr2 O10 83.64(13) . . ? O13 Cr2 O10 90.93(12) . . ? O6 Cr2 O10 93.69(13) . . ? O9 Cr2 O5 93.56(12) . . ? O13 Cr2 O5 91.74(12) . . ? O6 Cr2 O5 83.91(13) . . ? O10 Cr2 O5 176.24(14) . . ? O9 Cr2 O14 175.39(13) . . ? O13 Cr2 O14 83.07(12) . . ? O6 Cr2 O14 91.12(13) . . ? O10 Cr2 O14 93.46(13) . . ? O5 Cr2 O14 89.49(12) . . ? O1 Mn1 O2 88.76(12) . . ? O1 Mn1 N1 89.06(14) . . ? O2 Mn1 N1 173.19(14) . . ? O1 Mn1 N2 177.53(14) . . ? O2 Mn1 N2 88.89(13) . . ? N1 Mn1 N2 93.20(15) . . ? O1 Mn1 O2M 92.82(12) . . ? O2 Mn1 O2M 90.92(12) . . ? N1 Mn1 O2M 95.63(13) . . ? N2 Mn1 O2M 87.96(13) . . ? O1 Mn1 N6 90.91(13) . . ? O2 Mn1 N6 86.22(13) . . ? N1 Mn1 N6 87.37(14) . . ? N2 Mn1 N6 88.20(14) . . ? O2M Mn1 N6 175.25(13) . . ? O3 Mn2 O4 88.96(15) . . ? O3 Mn2 N4 178.47(16) . . ? O4 Mn2 N4 89.52(15) . . ? O3 Mn2 N3 88.21(17) . . ? O4 Mn2 N3 175.14(17) . . ? N4 Mn2 N3 93.32(17) . . ? O3 Mn2 O1M 92.64(14) . . ? O4 Mn2 O1M 89.27(12) . . ? N4 Mn2 O1M 87.10(13) . . ? N3 Mn2 O1M 94.81(15) . . ? O3 Mn2 O3M 91.07(14) . . ? O4 Mn2 O3M 87.69(13) . . ? N4 Mn2 O3M 89.11(14) . . ? N3 Mn2 O3M 88.41(15) . . ? O1M Mn2 O3M 175.17(13) . . ? O22 Mn3 O18 100.20(11) . . ? O22 Mn3 O15 91.69(12) . . ? O18 Mn3 O15 100.12(12) . . ? O22 Mn3 O21 78.08(11) . . ? O18 Mn3 O21 168.09(12) . . ? O15 Mn3 O21 91.73(12) . . ? O22 Mn3 O17 96.46(12) . . ? O18 Mn3 O17 77.58(11) . . ? O15 Mn3 O17 171.80(12) . . ? O21 Mn3 O17 90.85(12) . . ? O22 Mn3 O16 167.28(12) . . ? O18 Mn3 O16 86.94(11) . . ? O15 Mn3 O16 76.61(11) . . ? O21 Mn3 O16 97.06(12) . . ? O17 Mn3 O16 95.35(12) . . ? O25 Mn4 O26 78.23(11) . . ? O25 Mn4 O8 103.64(12) . . ? O26 Mn4 O8 94.71(12) . . ? O25 Mn4 O11 92.20(11) . . ? O26 Mn4 O11 98.01(12) . . ? O8 Mn4 O11 161.43(11) . . ? O25 Mn4 O7 176.30(12) . . ? O26 Mn4 O7 98.11(12) . . ? O8 Mn4 O7 77.07(11) . . ? O11 Mn4 O7 87.75(11) . . ? O25 Mn4 O12 93.82(11) . . ? O26 Mn4 O12 170.67(12) . . ? O8 Mn4 O12 91.90(12) . . ? O11 Mn4 O12 77.23(12) . . ? O7 Mn4 O12 89.78(11) . . ? C1A N6 Mn1 136.4(4) . . ? N6 C1A C2A 176.4(6) . . ? C1A C2A H2A1 109.5 . . ? C1A C2A H2A2 109.5 . . ? H2A1 C2A H2A2 109.5 . . ? C1A C2A H2A3 109.5 . . ? H2A1 C2A H2A3 109.5 . . ? H2A2 C2A H2A3 109.5 . . ? C1M O1M Mn2 126.9(3) . . ? O1M C1M H1M1 109.5 . . ? O1M C1M H1M2 109.5 . . ? H1M1 C1M H1M2 109.5 . . ? O1M C1M H1M3 109.5 . . ? H1M1 C1M H1M3 109.5 . . ? H1M2 C1M H1M3 109.5 . . ? C2M O2M Mn1 126.2(3) . . ? O2M C2M H2M1 109.5 . . ? O2M C2M H2M2 109.5 . . ? H2M1 C2M H2M2 109.5 . . ? O2M C2M H2M3 109.5 . . ? H2M1 C2M H2M3 109.5 . . ? H2M2 C2M H2M3 109.5 . . ? C3MB O3M C3MA 108.3(7) . . ? C3MB O3M Mn2 126.6(6) . . ? C3MA O3M Mn2 125.1(4) . . ? O3M C3MA H3M1 109.5 . . ? O3M C3MA H3M2 109.5 . . ? O3M C3MA H3M3 109.5 . . ? O3M C3MB H3M4 109.5 . . ? O3M C3MB H3M5 109.5 . . ? H3M4 C3MB H3M5 109.5 . . ? O3M C3MB H3M6 109.5 . . ? H3M4 C3MB H3M6 109.5 . . ? H3M5 C3MB H3M6 109.5 . . ? O5M C5M H5M1 109.5 . . ? O5M C5M H5M2 109.5 . . ? H5M1 C5M H5M2 109.5 . . ? O5M C5M H5M3 109.5 . . ? H5M1 C5M H5M3 109.5 . . ? H5M2 C5M H5M3 109.5 . . ? _diffrn_measured_fraction_theta_max 0.926 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.911 _refine_diff_density_min -0.371 _refine_diff_density_rms 0.080 data_419p1 _database_code_depnum_ccdc_archive 'CCDC 915418' #TrackingRef '4_C30CrMn2H33O16N3.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H32 Cr Mn2 N3 O16' _chemical_formula_weight 852.47 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' Cr Cr 0.3209 0.6236 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.5551(5) _cell_length_b 11.8076(5) _cell_length_c 15.8509(8) _cell_angle_alpha 101.420(4) _cell_angle_beta 95.207(4) _cell_angle_gamma 93.581(4) _cell_volume 1739.77(15) _cell_formula_units_Z 2 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 3848 _cell_measurement_theta_min 2.3950 _cell_measurement_theta_max 32.4386 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.627 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 870 _exptl_absorpt_coefficient_mu 1.099 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8524 _exptl_absorpt_correction_T_max 0.9573 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET) (compiled May 6 2009,17:20:42) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0267 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 33483 _diffrn_reflns_av_R_equivalents 0.1077 _diffrn_reflns_av_unetI/netI 0.3287 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 2.40 _diffrn_reflns_theta_max 32.50 _reflns_number_total 11477 _reflns_number_gt 3715 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Wingx (Farrugia, 1999)' _computing_publication_material 'Wingx (Farrugia, 1999)' _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^)+(0.0241P)^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 11477 _refine_ls_number_parameters 473 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1910 _refine_ls_R_factor_gt 0.0576 _refine_ls_wR_factor_ref 0.1023 _refine_ls_wR_factor_gt 0.0861 _refine_ls_goodness_of_fit_ref 0.716 _refine_ls_restrained_S_all 0.716 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.4345(4) 0.5480(3) 0.1456(3) 0.0232(10) Uani 1 1 d . . . C2 C 0.4958(4) 0.6373(3) 0.1102(3) 0.0262(10) Uani 1 1 d . . . H2 H 0.4476 0.7049 0.1082 0.031 Uiso 1 1 calc R . . C3 C 0.6240(5) 0.6276(4) 0.0785(3) 0.0346(12) Uani 1 1 d . . . H3 H 0.6644 0.6886 0.0551 0.042 Uiso 1 1 calc R . . C4 C 0.6944(4) 0.5307(4) 0.0803(3) 0.0309(11) Uani 1 1 d . . . H4 H 0.7823 0.5244 0.0570 0.037 Uiso 1 1 calc R . . C5 C 0.6406(5) 0.4434(3) 0.1150(3) 0.0291(11) Uani 1 1 d . . . H5 H 0.6915 0.3771 0.1165 0.035 Uiso 1 1 calc R . . C6 C 0.5099(4) 0.4507(3) 0.1486(3) 0.0225(10) Uani 1 1 d . . . C7 C 0.4569(4) 0.3561(3) 0.1840(3) 0.0261(10) Uani 1 1 d . . . H7 H 0.5100 0.2901 0.1777 0.031 Uiso 1 1 calc R . . C8 C 0.2992(5) 0.2401(3) 0.2539(3) 0.0284(10) Uani 1 1 d . . . C9 C 0.1896(4) 0.1644(3) 0.1835(2) 0.0251(10) Uani 1 1 d . . . H9A H 0.2350 0.1376 0.1310 0.038 Uiso 1 1 calc R . . H9B H 0.1118 0.2105 0.1703 0.038 Uiso 1 1 calc R . . H9C H 0.1528 0.0973 0.2050 0.038 Uiso 1 1 calc R . . C10 C 0.4275(4) 0.1709(3) 0.2699(3) 0.0240(10) Uani 1 1 d . . . H10A H 0.4688 0.1464 0.2155 0.036 Uiso 1 1 calc R . . H10B H 0.3971 0.1025 0.2920 0.036 Uiso 1 1 calc R . . H10C H 0.4981 0.2200 0.3125 0.036 Uiso 1 1 calc R . . C11 C 0.2271(4) 0.2808(3) 0.3342(3) 0.0276(10) Uani 1 1 d . . . C12 C 0.1503(4) 0.1819(3) 0.3636(3) 0.0239(10) Uani 1 1 d . . . H12A H 0.1065 0.2123 0.4161 0.036 Uiso 1 1 calc R . . H12B H 0.2174 0.1263 0.3759 0.036 Uiso 1 1 calc R . . H12C H 0.0772 0.1430 0.3178 0.036 Uiso 1 1 calc R . . C13 C 0.3394(4) 0.3456(3) 0.4091(3) 0.0339(12) Uani 1 1 d . . . H13A H 0.3896 0.4097 0.3904 0.051 Uiso 1 1 calc R . . H13B H 0.4068 0.2914 0.4237 0.051 Uiso 1 1 calc R . . H13C H 0.2921 0.3762 0.4602 0.051 Uiso 1 1 calc R . . C14 C 0.0038(4) 0.3727(3) 0.3313(3) 0.0245(10) Uani 1 1 d . . . H14 H -0.0313 0.3109 0.3559 0.029 Uiso 1 1 calc R . . C15 C -0.0888(4) 0.4601(3) 0.3223(3) 0.0207(9) Uani 1 1 d . . . C16 C -0.2204(4) 0.4506(3) 0.3544(3) 0.0252(10) Uani 1 1 d . . . H16 H -0.2470 0.3832 0.3753 0.030 Uiso 1 1 calc R . . C17 C -0.3107(4) 0.5354(4) 0.3562(3) 0.0302(11) Uani 1 1 d . . . H17 H -0.3994 0.5279 0.3780 0.036 Uiso 1 1 calc R . . C18 C -0.2696(4) 0.6333(4) 0.3252(3) 0.0331(12) Uani 1 1 d . . . H18 H -0.3302 0.6945 0.3282 0.040 Uiso 1 1 calc R . . C19 C -0.1449(4) 0.6441(3) 0.2906(3) 0.0301(11) Uani 1 1 d . . . H19 H -0.1212 0.7114 0.2688 0.036 Uiso 1 1 calc R . . C20 C -0.0515(4) 0.5563(3) 0.2870(3) 0.0214(10) Uani 1 1 d . . . C30 C 0.4877(5) 0.0595(3) 0.0263(3) 0.0208(9) Uani 1 1 d . . . C31 C -0.0198(5) 0.0504(3) -0.0188(3) 0.0283(11) Uani 1 1 d . . . C32 C 0.3100(4) 0.0353(3) -0.2413(3) 0.0194(9) Uani 1 1 d . A . C33 C 0.2137(4) -0.0779(3) -0.2642(3) 0.0198(9) Uani 1 1 d . A . C34 C 0.5179(4) -0.0582(3) -0.4898(2) 0.0152(9) Uani 1 1 d . . . C35 C -0.0116(5) 0.0498(3) -0.4636(3) 0.0255(10) Uani 1 1 d . . . N1 N 0.3463(4) 0.3502(3) 0.2232(2) 0.0236(8) Uani 1 1 d . . . N2 N 0.1309(3) 0.3686(3) 0.3095(2) 0.0212(8) Uani 1 1 d . . . O1 O 0.3084(3) 0.5602(2) 0.17248(18) 0.0224(7) Uani 1 1 d . . . O2 O 0.0655(3) 0.5708(2) 0.25217(18) 0.0237(7) Uani 1 1 d . . . O10 O 0.3687(3) 0.0950(2) 0.01639(17) 0.0232(7) Uani 1 1 d . . . O11 O 0.5904(3) 0.1122(2) 0.07792(17) 0.0241(7) Uani 1 1 d . . . O12 O 0.0648(3) 0.0847(2) -0.06840(19) 0.0347(8) Uani 1 1 d . . . O13 O 0.1291(3) -0.0974(2) -0.00220(19) 0.0345(8) Uani 1 1 d . . . O14 O 0.3358(3) 0.0809(2) -0.16223(18) 0.0220(7) Uani 1 1 d . . . O15 O 0.3570(3) 0.0735(2) -0.30295(17) 0.0217(7) Uani 1 1 d . . . O16 O 0.1660(3) -0.1140(2) -0.20230(19) 0.0280(7) Uani 1 1 d . . . O17 O 0.1909(3) -0.1240(2) -0.34327(19) 0.0266(7) Uani 1 1 d . . . O18 O 0.4329(3) -0.1089(2) -0.45156(17) 0.0204(7) Uani 1 1 d . . . O19 O 0.3680(3) 0.0949(2) -0.48524(17) 0.0205(6) Uani 1 1 d . . . O20 O 0.0875(3) 0.0795(2) -0.40362(18) 0.0315(8) Uani 1 1 d . . . O21 O 0.1271(3) -0.0951(2) -0.53105(18) 0.0318(8) Uani 1 1 d . . . Mn2 Mn 0.26061(7) -0.01668(5) -0.42352(4) 0.01918(16) Uani 0.50 1 d P A 1 Cr1 Cr 0.26061(7) -0.01668(5) -0.42352(4) 0.01918(16) Uani 0.50 1 d P A 2 Mn3 Mn 0.23748(7) -0.01271(5) -0.08258(4) 0.02412(18) Uani 0.50 1 d P . 3 Cr2 Cr 0.23748(7) -0.01271(5) -0.08258(4) 0.02412(18) Uani 0.50 1 d P . 4 Mn1 Mn 0.21295(6) 0.47174(5) 0.23900(4) 0.01907(16) Uani 1 1 d . . . N1A N 0.0678(4) 0.3769(3) 0.1018(3) 0.0343(10) Uani 1 1 d . . . C1A C 0.0089(5) 0.3570(3) 0.0334(3) 0.0310(11) Uani 1 1 d . . . C2A C -0.0675(5) 0.3343(3) -0.0532(3) 0.0335(12) Uani 1 1 d . . . H2A1 H -0.1639 0.3022 -0.0508 0.050 Uiso 1 1 calc R . . H2A2 H -0.0194 0.2786 -0.0925 0.050 Uiso 1 1 calc R . . H2A3 H -0.0706 0.4068 -0.0742 0.050 Uiso 1 1 calc R . . O1M O 0.3342(3) 0.5962(2) 0.35373(17) 0.0227(7) Uani 1 1 d . . . C1M C 0.2651(5) 0.6348(3) 0.4300(3) 0.0343(12) Uani 1 1 d . . . H1M1 H 0.1942 0.6875 0.4176 0.051 Uiso 1 1 calc R . . H1M2 H 0.3349 0.6755 0.4770 0.051 Uiso 1 1 calc R . . H1M3 H 0.2190 0.5677 0.4472 0.051 Uiso 1 1 calc R . . O2M O 0.3862(3) 0.8089(3) 0.3205(2) 0.0368(8) Uani 1 1 d . . . H2M H 0.4623 0.8293 0.3030 0.055 Uiso 1 1 calc R . . C2M C 0.2705(5) 0.8391(4) 0.2681(3) 0.0378(12) Uani 1 1 d . . . H2M1 H 0.1861 0.7886 0.2705 0.057 Uiso 1 1 calc R . . H2M2 H 0.2930 0.8292 0.2081 0.057 Uiso 1 1 calc R . . H2M3 H 0.2529 0.9200 0.2897 0.057 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 C1 0.022(3) 0.027(2) 0.018(2) 0.0019(19) -0.001(2) -0.001(2) C2 0.017(3) 0.024(2) 0.037(3) 0.009(2) -0.003(2) -0.0029(19) C3 0.038(3) 0.032(3) 0.036(3) 0.013(2) 0.010(2) -0.011(2) C4 0.019(3) 0.035(3) 0.038(3) 0.007(2) 0.010(2) -0.002(2) C5 0.032(3) 0.033(3) 0.024(3) 0.006(2) 0.009(2) 0.007(2) C6 0.021(3) 0.025(2) 0.021(2) 0.0048(19) 0.0032(19) 0.0012(19) C7 0.032(3) 0.028(2) 0.021(2) 0.008(2) 0.005(2) 0.014(2) C8 0.033(3) 0.030(2) 0.026(3) 0.009(2) 0.008(2) 0.015(2) C9 0.032(3) 0.021(2) 0.019(2) -0.0019(18) -0.004(2) -0.0021(19) C10 0.026(3) 0.026(2) 0.023(2) 0.0065(19) 0.0078(19) 0.0117(19) C11 0.022(3) 0.027(2) 0.040(3) 0.017(2) 0.009(2) 0.0106(19) C12 0.018(2) 0.024(2) 0.033(3) 0.0143(19) 0.0023(19) 0.0011(18) C13 0.037(3) 0.034(3) 0.028(3) 0.006(2) -0.012(2) 0.001(2) C14 0.019(3) 0.028(2) 0.029(3) 0.012(2) 0.001(2) -0.0011(19) C15 0.012(2) 0.027(2) 0.025(2) 0.0081(19) 0.0005(18) 0.0032(18) C16 0.024(3) 0.026(2) 0.025(3) 0.0028(19) 0.003(2) 0.0034(19) C17 0.017(3) 0.040(3) 0.030(3) 0.001(2) 0.001(2) 0.003(2) C18 0.021(3) 0.035(3) 0.040(3) -0.003(2) 0.002(2) 0.012(2) C19 0.035(3) 0.022(2) 0.034(3) 0.008(2) 0.000(2) 0.010(2) C20 0.015(2) 0.022(2) 0.027(3) 0.0025(19) -0.0016(19) 0.0038(18) C30 0.023(3) 0.026(2) 0.015(2) 0.0049(18) 0.0074(19) 0.000(2) C31 0.041(3) 0.021(2) 0.019(3) -0.001(2) -0.010(2) 0.002(2) C32 0.010(2) 0.022(2) 0.028(3) 0.0084(19) 0.0024(19) 0.0046(17) C33 0.010(2) 0.020(2) 0.029(3) 0.0022(19) 0.0000(19) 0.0048(17) C34 0.014(2) 0.022(2) 0.008(2) 0.0015(18) -0.0018(17) -0.0022(18) C35 0.043(3) 0.022(2) 0.015(2) 0.0091(18) 0.009(2) 0.008(2) N1 0.030(2) 0.0237(19) 0.024(2) 0.0140(16) 0.0120(17) 0.0127(16) N2 0.015(2) 0.0173(18) 0.034(2) 0.0116(16) -0.0006(16) 0.0021(15) O1 0.0147(16) 0.0279(16) 0.0283(17) 0.0128(13) 0.0051(13) 0.0038(13) O2 0.0120(16) 0.0221(15) 0.0401(19) 0.0135(14) 0.0022(14) 0.0039(12) O10 0.0238(18) 0.0256(15) 0.0200(16) 0.0013(13) 0.0060(13) 0.0056(13) O11 0.0227(18) 0.0273(16) 0.0196(16) -0.0018(13) 0.0033(13) 0.0020(13) O12 0.060(2) 0.0207(16) 0.0238(19) 0.0071(14) -0.0031(17) 0.0103(15) O13 0.047(2) 0.0250(17) 0.031(2) 0.0091(14) -0.0109(16) 0.0097(15) O14 0.0199(17) 0.0215(15) 0.0236(17) 0.0033(13) 0.0045(13) -0.0054(12) O15 0.0151(16) 0.0281(16) 0.0226(17) 0.0108(13) -0.0021(13) -0.0058(12) O16 0.0171(17) 0.0304(16) 0.040(2) 0.0151(14) 0.0048(14) -0.0018(13) O17 0.0145(16) 0.0282(16) 0.0323(19) -0.0043(14) 0.0015(14) 0.0004(12) O18 0.0201(17) 0.0225(15) 0.0205(16) 0.0109(12) -0.0017(13) -0.0002(12) O19 0.0149(16) 0.0228(15) 0.0264(17) 0.0116(13) 0.0001(13) 0.0034(12) O20 0.047(2) 0.0304(17) 0.0186(17) 0.0012(14) 0.0137(16) 0.0085(15) O21 0.045(2) 0.0321(17) 0.0224(17) 0.0038(14) 0.0156(15) 0.0193(15) Mn2 0.0125(4) 0.0291(4) 0.0186(4) 0.0091(3) 0.0045(3) 0.0041(3) Cr1 0.0125(4) 0.0291(4) 0.0186(4) 0.0091(3) 0.0045(3) 0.0041(3) Mn3 0.0283(4) 0.0287(4) 0.0169(4) 0.0066(3) 0.0030(3) 0.0066(3) Cr2 0.0283(4) 0.0287(4) 0.0169(4) 0.0066(3) 0.0030(3) 0.0066(3) Mn1 0.0142(4) 0.0214(3) 0.0236(4) 0.0095(3) 0.0011(3) 0.0030(3) N1A 0.039(3) 0.025(2) 0.038(3) 0.0091(19) -0.010(2) -0.0012(17) C1A 0.030(3) 0.022(2) 0.043(3) 0.014(2) -0.001(2) 0.009(2) C2A 0.044(3) 0.023(2) 0.030(3) 0.007(2) -0.011(2) 0.000(2) O1M 0.0162(16) 0.0285(16) 0.0221(17) 0.0036(13) -0.0006(13) 0.0010(12) C1M 0.044(3) 0.032(3) 0.025(3) 0.004(2) -0.003(2) 0.000(2) O2M 0.0222(19) 0.0462(19) 0.044(2) 0.0211(16) -0.0046(16) -0.0066(16) C2M 0.033(3) 0.039(3) 0.044(3) 0.016(2) 0.000(2) 0.006(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 O1 1.321(5) . ? C1 C6 1.400(6) . ? C1 C2 1.410(5) . ? C2 C3 1.368(5) . ? C2 H2 0.9500 . ? C3 C4 1.367(6) . ? C3 H3 0.9500 . ? C4 C5 1.356(5) . ? C4 H4 0.9500 . ? C5 C6 1.402(5) . ? C5 H5 0.9500 . ? C6 C7 1.432(5) . ? C7 N1 1.278(5) . ? C7 H7 0.9500 . ? C8 C11 1.512(6) . ? C8 N1 1.531(5) . ? C8 C10 1.545(5) . ? C8 C9 1.555(5) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.513(5) . ? C11 N2 1.514(5) . ? C11 C13 1.566(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 N2 1.294(5) . ? C14 C15 1.420(5) . ? C14 H14 0.9500 . ? C15 C20 1.402(5) . ? C15 C16 1.405(5) . ? C16 C17 1.359(5) . ? C16 H16 0.9500 . ? C17 C18 1.392(6) . ? C17 H17 0.9500 . ? C18 C19 1.365(5) . ? C18 H18 0.9500 . ? C19 C20 1.407(5) . ? C19 H19 0.9500 . ? C20 O2 1.308(4) . ? C30 O10 1.244(5) . ? C30 O11 1.263(4) . ? C30 C30 1.529(7) 2_655 ? C31 O13 1.254(5) 2 ? C31 O12 1.279(5) . ? C31 C31 1.487(9) 2 ? C32 O14 1.258(4) . ? C32 O15 1.260(5) . ? C32 C33 1.536(5) . ? C33 O16 1.255(5) . ? C33 O17 1.257(4) . ? C34 O18 1.248(4) . ? C34 O19 1.266(4) 2_654 ? C34 C34 1.525(7) 2_654 ? C35 O21 1.260(5) 2_554 ? C35 O20 1.260(5) . ? C35 C35 1.517(8) 2_554 ? N1 Mn1 1.972(3) . ? N2 Mn1 1.980(3) . ? O1 Mn1 1.878(3) . ? O2 Mn1 1.887(3) . ? O10 Mn3 2.075(3) . ? O11 Cr2 2.085(3) 2_655 ? O11 Mn3 2.085(3) 2_655 ? O12 Mn3 2.073(3) . ? O13 C31 1.254(5) 2 ? O13 Mn3 2.076(3) . ? O14 Mn3 2.083(3) . ? O15 Mn2 2.094(3) . ? O16 Mn3 2.065(3) . ? O17 Mn2 2.087(3) . ? O18 Mn2 2.064(3) . ? O19 C34 1.266(4) 2_654 ? O19 Mn2 2.066(3) . ? O20 Mn2 2.076(3) . ? O21 C35 1.260(5) 2_554 ? O21 Mn2 2.055(3) . ? Mn3 O11 2.085(3) 2_655 ? Mn1 O1M 2.271(3) . ? Mn1 N1A 2.490(4) . ? N1A C1A 1.149(5) . ? C1A C2A 1.461(6) . ? C2A H2A1 0.9800 . ? C2A H2A2 0.9800 . ? C2A H2A3 0.9800 . ? O1M C1M 1.438(4) . ? C1M H1M1 0.9800 . ? C1M H1M2 0.9800 . ? C1M H1M3 0.9800 . ? O2M C2M 1.429(5) . ? O2M H2M 0.8400 . ? C2M H2M1 0.9800 . ? C2M H2M2 0.9800 . ? C2M H2M3 0.9800 . ? 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 O1 C1 C6 124.0(4) . . ? O1 C1 C2 118.1(4) . . ? C6 C1 C2 117.9(4) . . ? C3 C2 C1 120.6(4) . . ? C3 C2 H2 119.7 . . ? C1 C2 H2 119.7 . . ? C4 C3 C2 120.4(4) . . ? C4 C3 H3 119.8 . . ? C2 C3 H3 119.8 . . ? C5 C4 C3 121.0(4) . . ? C5 C4 H4 119.5 . . ? C3 C4 H4 119.5 . . ? C4 C5 C6 120.1(4) . . ? C4 C5 H5 119.9 . . ? C6 C5 H5 119.9 . . ? C1 C6 C5 119.9(4) . . ? C1 C6 C7 122.0(4) . . ? C5 C6 C7 118.1(4) . . ? N1 C7 C6 127.4(4) . . ? N1 C7 H7 116.3 . . ? C6 C7 H7 116.3 . . ? C11 C8 N1 105.7(3) . . ? C11 C8 C10 113.4(4) . . ? N1 C8 C10 110.1(3) . . ? C11 C8 C9 108.7(4) . . ? N1 C8 C9 109.2(3) . . ? C10 C8 C9 109.7(3) . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C8 C10 H10A 109.5 . . ? C8 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C8 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C8 C11 C12 112.5(3) . . ? C8 C11 N2 104.2(3) . . ? C12 C11 N2 113.5(3) . . ? C8 C11 C13 109.4(4) . . ? C12 C11 C13 109.1(4) . . ? N2 C11 C13 108.0(3) . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? N2 C14 C15 126.7(4) . . ? N2 C14 H14 116.7 . . ? C15 C14 H14 116.7 . . ? C20 C15 C16 119.7(4) . . ? C20 C15 C14 122.9(4) . . ? C16 C15 C14 117.3(4) . . ? C17 C16 C15 121.7(4) . . ? C17 C16 H16 119.2 . . ? C15 C16 H16 119.2 . . ? C16 C17 C18 118.2(4) . . ? C16 C17 H17 120.9 . . ? C18 C17 H17 120.9 . . ? C19 C18 C17 122.0(4) . . ? C19 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? C18 C19 C20 120.4(4) . . ? C18 C19 H19 119.8 . . ? C20 C19 H19 119.8 . . ? O2 C20 C15 124.5(4) . . ? O2 C20 C19 117.6(4) . . ? C15 C20 C19 117.9(4) . . ? O10 C30 O11 125.6(3) . . ? O10 C30 C30 117.8(5) . 2_655 ? O11 C30 C30 116.6(5) . 2_655 ? O13 C31 O12 125.1(4) 2 . ? O13 C31 C31 118.5(6) 2 2 ? O12 C31 C31 116.3(6) . 2 ? O14 C32 O15 125.9(3) . . ? O14 C32 C33 116.7(3) . . ? O15 C32 C33 117.4(3) . . ? O16 C33 O17 127.1(4) . . ? O16 C33 C32 116.7(3) . . ? O17 C33 C32 116.2(4) . . ? O18 C34 O19 126.1(4) . 2_654 ? O18 C34 C34 117.9(4) . 2_654 ? O19 C34 C34 115.9(4) 2_654 2_654 ? O21 C35 O20 126.2(4) 2_554 . ? O21 C35 C35 117.3(5) 2_554 2_554 ? O20 C35 C35 116.5(5) . 2_554 ? C7 N1 C8 121.3(3) . . ? C7 N1 Mn1 124.1(3) . . ? C8 N1 Mn1 114.3(2) . . ? C14 N2 C11 121.8(3) . . ? C14 N2 Mn1 123.4(3) . . ? C11 N2 Mn1 114.8(2) . . ? C1 O1 Mn1 128.3(3) . . ? C20 O2 Mn1 128.2(2) . . ? C30 O10 Mn3 112.7(2) . . ? C30 O11 Cr2 112.4(2) . 2_655 ? C30 O11 Mn3 112.4(2) . 2_655 ? Cr2 O11 Mn3 0.00(4) 2_655 2_655 ? C31 O12 Mn3 112.9(3) . . ? C31 O13 Mn3 112.6(3) 2 . ? C32 O14 Mn3 113.0(2) . . ? C32 O15 Mn2 112.0(2) . . ? C33 O16 Mn3 113.7(2) . . ? C33 O17 Mn2 113.0(2) . . ? C34 O18 Mn2 112.7(3) . . ? C34 O19 Mn2 113.1(2) 2_654 . ? C35 O20 Mn2 112.9(3) . . ? C35 O21 Mn2 113.2(3) 2_554 . ? O21 Mn2 O18 97.75(11) . . ? O21 Mn2 O19 95.23(11) . . ? O18 Mn2 O19 80.31(10) . . ? O21 Mn2 O20 80.06(11) . . ? O18 Mn2 O20 175.99(12) . . ? O19 Mn2 O20 96.49(11) . . ? O21 Mn2 O17 95.81(11) . . ? O18 Mn2 O17 93.35(11) . . ? O19 Mn2 O17 167.93(11) . . ? O20 Mn2 O17 90.23(11) . . ? O21 Mn2 O15 167.81(11) . . ? O18 Mn2 O15 93.73(11) . . ? O19 Mn2 O15 90.73(10) . . ? O20 Mn2 O15 88.72(11) . . ? O17 Mn2 O15 79.37(10) . . ? O16 Mn3 O12 97.18(11) . . ? O16 Mn3 O10 160.76(11) . . ? O12 Mn3 O10 95.57(11) . . ? O16 Mn3 O13 100.88(11) . . ? O12 Mn3 O13 79.53(12) . . ? O10 Mn3 O13 95.57(11) . . ? O16 Mn3 O14 79.96(11) . . ? O12 Mn3 O14 96.46(12) . . ? O10 Mn3 O14 84.34(10) . . ? O13 Mn3 O14 175.97(12) . . ? O16 Mn3 O11 88.94(11) . 2_655 ? O12 Mn3 O11 171.60(12) . 2_655 ? O10 Mn3 O11 80.02(10) . 2_655 ? O13 Mn3 O11 93.71(12) . 2_655 ? O14 Mn3 O11 90.25(11) . 2_655 ? O1 Mn1 O2 93.37(12) . . ? O1 Mn1 N1 92.78(13) . . ? O2 Mn1 N1 171.97(13) . . ? O1 Mn1 N2 173.68(14) . . ? O2 Mn1 N2 92.87(13) . . ? N1 Mn1 N2 81.09(14) . . ? O1 Mn1 O1M 84.53(11) . . ? O2 Mn1 O1M 86.77(11) . . ? N1 Mn1 O1M 98.95(12) . . ? N2 Mn1 O1M 94.86(12) . . ? O1 Mn1 N1A 86.63(12) . . ? O2 Mn1 N1A 84.02(12) . . ? N1 Mn1 N1A 91.21(13) . . ? N2 Mn1 N1A 94.99(13) . . ? O1M Mn1 N1A 166.83(11) . . ? C1A N1A Mn1 164.2(4) . . ? N1A C1A C2A 178.7(5) . . ? C1A C2A H2A1 109.5 . . ? C1A C2A H2A2 109.5 . . ? H2A1 C2A H2A2 109.5 . . ? C1A C2A H2A3 109.5 . . ? H2A1 C2A H2A3 109.5 . . ? H2A2 C2A H2A3 109.5 . . ? C1M O1M Mn1 119.3(2) . . ? O1M C1M H1M1 109.5 . . ? O1M C1M H1M2 109.5 . . ? H1M1 C1M H1M2 109.5 . . ? O1M C1M H1M3 109.5 . . ? H1M1 C1M H1M3 109.5 . . ? H1M2 C1M H1M3 109.5 . . ? C2M O2M H2M 109.5 . . ? O2M C2M H2M1 109.5 . . ? O2M C2M H2M2 109.5 . . ? H2M1 C2M H2M2 109.5 . . ? O2M C2M H2M3 109.5 . . ? H2M1 C2M H2M3 109.5 . . ? H2M2 C2M H2M3 109.5 . . ? _diffrn_measured_fraction_theta_max 0.912 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.797 _refine_diff_density_min -0.590 _refine_diff_density_rms 0.095 data_454amo _database_code_depnum_ccdc_archive 'CCDC 915419' #TrackingRef 'R1_C58Cr2Mn4H58O31N9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C116 H109 Cr4 Mn8 N17 O62' _chemical_formula_weight 3380.72 _chemical_absolute_configuration syn 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' Cr Cr 0.3209 0.6236 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.2943(3) _cell_length_b 32.5932(10) _cell_length_c 11.8266(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.608(3) _cell_angle_gamma 90.00 _cell_volume 3582.4(2) _cell_formula_units_Z 1 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9111 _cell_measurement_theta_min 2.2741 _cell_measurement_theta_max 32.2504 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.567 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1716 _exptl_absorpt_coefficient_mu 1.067 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7402 _exptl_absorpt_correction_T_max 0.9586 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0267 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 63332 _diffrn_reflns_av_R_equivalents 0.0903 _diffrn_reflns_av_unetI/netI 0.2547 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.28 _diffrn_reflns_theta_max 32.32 _reflns_number_total 23467 _reflns_number_gt 9049 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Wingx (Farrugia, 1999)' _computing_publication_material 'Wingx (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. 4 restraints have been used to fix distances in disordered acetonitrile solvent molecules. ; _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^)+(0.0271P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.018(12) _refine_ls_number_reflns 23467 _refine_ls_number_parameters 923 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1423 _refine_ls_R_factor_gt 0.0455 _refine_ls_wR_factor_ref 0.0881 _refine_ls_wR_factor_gt 0.0773 _refine_ls_goodness_of_fit_ref 0.697 _refine_ls_restrained_S_all 0.701 _refine_ls_shift/su_max 0.006 _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 0.2841(5) 0.90819(13) 0.8978(4) 0.0215(12) Uani 1 1 d . . . C2 C 0.2408(5) 0.93051(13) 1.0067(4) 0.0186(11) Uani 1 1 d . . . C3 C 0.4653(4) 1.04143(15) 0.9159(4) 0.0192(10) Uani 1 1 d . . . C4 C 0.5553(4) 1.03756(12) 1.0284(4) 0.0137(10) Uani 1 1 d . . . C5 C 0.2302(5) 1.15602(13) 1.0574(4) 0.0197(11) Uani 1 1 d . . . C6 C 0.2704(5) 1.17842(14) 0.9472(4) 0.0210(11) Uani 1 1 d . . . C7 C 0.0494(4) 0.78864(14) 1.0292(4) 0.0193(11) Uani 1 1 d . . . C8 C -0.0442(5) 0.78787(14) 0.9239(4) 0.0196(11) Uani 1 1 d . . . C9 C 0.7468(5) 1.17521(13) 1.0642(4) 0.0213(11) Uani 1 1 d . . . C10 C 0.7859(5) 1.15772(13) 0.9480(4) 0.0222(12) Uani 1 1 d . . . C11 C 0.7759(5) 0.92941(13) 0.8991(4) 0.0173(11) Uani 1 1 d . . . C12 C 0.7267(5) 0.90653(12) 1.0083(4) 0.0180(11) Uani 1 1 d . . . C100 C 1.1944(5) 0.57664(14) 0.4654(4) 0.0310(12) Uani 1 1 d . . . C101 C 1.2542(5) 0.59255(14) 0.3668(4) 0.0368(13) Uani 1 1 d . . . H101 H 1.2016 0.5912 0.2976 0.044 Uiso 1 1 calc R . . C102 C 1.3885(6) 0.61006(15) 0.3692(5) 0.0440(15) Uani 1 1 d . . . H102 H 1.4269 0.6208 0.3012 0.053 Uiso 1 1 calc R . . C103 C 1.4716(5) 0.61260(15) 0.4701(5) 0.0428(14) Uani 1 1 d . . . H103 H 1.5638 0.6251 0.4703 0.051 Uiso 1 1 calc R . . C104 C 1.4158(5) 0.59655(14) 0.5672(5) 0.0379(14) Uani 1 1 d . . . H104 H 1.4706 0.5976 0.6354 0.046 Uiso 1 1 calc R . . C105 C 1.2761(5) 0.57817(13) 0.5674(4) 0.0291(12) Uani 1 1 d . . . C106 C 1.2290(5) 0.56136(12) 0.6718(4) 0.0296(12) Uani 1 1 d . . . H106 H 1.2942 0.5625 0.7341 0.036 Uiso 1 1 calc R . . C107 C 1.0731(5) 0.52703(14) 0.8006(4) 0.0340(13) Uani 1 1 d . . . H107 H 1.1337 0.5410 0.8595 0.041 Uiso 1 1 calc R . . C108 C 1.1030(5) 0.48187(14) 0.8020(4) 0.0438(14) Uani 1 1 d . . . H10A H 1.2052 0.4771 0.7872 0.066 Uiso 1 1 calc R . . H10B H 1.0446 0.4683 0.7435 0.066 Uiso 1 1 calc R . . H10C H 1.0788 0.4706 0.8763 0.066 Uiso 1 1 calc R . . C109 C 0.9125(5) 0.53725(17) 0.8198(4) 0.0408(14) Uani 1 1 d . . . H10D H 0.8736 0.5202 0.8817 0.049 Uiso 1 1 calc R . . H10E H 0.9013 0.5665 0.8404 0.049 Uiso 1 1 calc R . . C110 C 0.7114(5) 0.51061(13) 0.7132(4) 0.0291(11) Uani 1 1 d . . . H110 H 0.6746 0.5021 0.7840 0.035 Uiso 1 1 calc R . . C111 C 0.6259(5) 0.50296(14) 0.6143(4) 0.0284(11) Uani 1 1 d . . . C112 C 0.4974(5) 0.48029(15) 0.6279(4) 0.0356(13) Uani 1 1 d . . . H112 H 0.4741 0.4697 0.7002 0.043 Uiso 1 1 calc R . . C113 C 0.4044(5) 0.47337(15) 0.5364(5) 0.0426(14) Uani 1 1 d . . . H113 H 0.3172 0.4587 0.5465 0.051 Uiso 1 1 calc R . . C114 C 0.4414(5) 0.48844(15) 0.4294(5) 0.0401(14) Uani 1 1 d . . . H114 H 0.3803 0.4833 0.3661 0.048 Uiso 1 1 calc R . . C115 C 0.5665(5) 0.51067(14) 0.4160(4) 0.0343(12) Uani 1 1 d . . . H115 H 0.5893 0.5210 0.3432 0.041 Uiso 1 1 calc R . . C116 C 0.6604(5) 0.51836(14) 0.5064(4) 0.0295(12) Uani 1 1 d . . . C200 C 0.4888(5) 0.83886(13) 0.5396(4) 0.0265(11) Uani 1 1 d . . . C201 C 0.5442(5) 0.87156(16) 0.6028(4) 0.0392(13) Uani 1 1 d . . . H201 H 0.4856 0.8949 0.6160 0.047 Uiso 1 1 calc R . . C202 C 0.6833(5) 0.87058(17) 0.6468(4) 0.0443(14) Uani 1 1 d . . . H202 H 0.7202 0.8936 0.6868 0.053 Uiso 1 1 calc R . . C203 C 0.7677(5) 0.83652(17) 0.6327(4) 0.0413(14) Uani 1 1 d . . . H203 H 0.8608 0.8354 0.6666 0.050 Uiso 1 1 calc R . . C204 C 0.7183(5) 0.80450(17) 0.5705(4) 0.0363(13) Uani 1 1 d . . . H204 H 0.7795 0.7816 0.5586 0.044 Uiso 1 1 calc R . . C205 C 0.5799(5) 0.80423(15) 0.5233(4) 0.0260(11) Uani 1 1 d . . . C206 C 0.5354(5) 0.77007(13) 0.4533(4) 0.0271(12) Uani 1 1 d . . . H206 H 0.6059 0.7497 0.4389 0.033 Uiso 1 1 calc R . . C207 C 0.3819(5) 0.72866(14) 0.3369(5) 0.0353(13) Uani 1 1 d . . . H207 H 0.4461 0.7056 0.3614 0.042 Uiso 1 1 calc R . . C208 C 0.4078(6) 0.73734(18) 0.2178(6) 0.074(2) Uani 1 1 d . . . H20A H 0.5088 0.7451 0.2080 0.110 Uiso 1 1 calc R . . H20B H 0.3455 0.7599 0.1928 0.110 Uiso 1 1 calc R . . H20C H 0.3867 0.7128 0.1727 0.110 Uiso 1 1 calc R . . C209 C 0.2248(5) 0.71601(14) 0.3564(5) 0.0430(15) Uani 1 1 d . . . H20D H 0.1902 0.6978 0.2949 0.052 Uiso 1 1 calc R . . H20E H 0.2153 0.7015 0.4294 0.052 Uiso 1 1 calc R . . C210 C 0.0144(5) 0.75681(12) 0.3158(4) 0.0248(11) Uani 1 1 d . . . H210 H -0.0229 0.7324 0.2828 0.030 Uiso 1 1 calc R . . C211 C -0.0761(4) 0.79184(13) 0.3149(4) 0.0200(10) Uani 1 1 d . . . C212 C -0.2083(5) 0.79054(13) 0.2525(4) 0.0272(11) Uani 1 1 d . . . H212 H -0.2336 0.7663 0.2124 0.033 Uiso 1 1 calc R . . C213 C -0.2989(5) 0.82333(14) 0.2492(4) 0.0315(12) Uani 1 1 d . . . H213 H -0.3878 0.8216 0.2092 0.038 Uiso 1 1 calc R . . C214 C -0.2609(5) 0.85931(13) 0.3044(4) 0.0305(12) Uani 1 1 d . . . H214 H -0.3227 0.8825 0.2990 0.037 Uiso 1 1 calc R . . C215 C -0.1362(5) 0.86214(13) 0.3664(4) 0.0261(11) Uani 1 1 d . . . H215 H -0.1124 0.8873 0.4028 0.031 Uiso 1 1 calc R . . C216 C -0.0420(5) 0.82815(13) 0.3772(4) 0.0244(11) Uani 1 1 d . . . N1 N 1.1035(4) 0.54453(12) 0.6890(3) 0.0274(9) Uani 1 1 d . . . N2 N 0.8351(4) 0.52837(10) 0.7122(3) 0.0269(9) Uani 1 1 d . . . N3 N 0.4115(4) 0.76448(10) 0.4089(3) 0.0263(9) Uani 1 1 d . . . N4 N 0.1417(4) 0.75526(10) 0.3570(3) 0.0271(10) Uani 1 1 d . . . O1 O 0.2017(3) 0.88163(9) 0.8584(3) 0.0230(8) Uani 1 1 d . . . O2 O 0.4043(3) 0.91909(8) 0.8559(3) 0.0211(8) Uani 1 1 d . . . O3 O 0.1250(3) 0.92176(9) 1.0524(3) 0.0240(8) Uani 1 1 d . . . O4 O 0.3321(3) 0.95659(9) 1.0439(3) 0.0235(8) Uani 1 1 d . . . O5 O 0.4324(3) 1.00761(9) 0.8686(3) 0.0212(8) Uani 1 1 d . . . O6 O 0.4290(3) 1.07591(9) 0.8834(3) 0.0246(8) Uani 1 1 d . . . O7 O 0.5887(3) 1.00167(8) 1.0546(3) 0.0208(7) Uani 1 1 d . . . O8 O 0.5838(3) 1.06926(9) 1.0800(3) 0.0235(8) Uani 1 1 d . . . O9 O 0.3152(3) 1.12993(9) 1.0973(3) 0.0242(8) Uani 1 1 d . . . O10 O -0.1079(3) 0.66536(9) 0.9012(3) 0.0220(8) Uani 1 1 d . . . O11 O 0.3839(3) 1.16924(9) 0.9002(3) 0.0251(8) Uani 1 1 d . . . O12 O -0.1803(3) 0.70566(8) 1.0840(3) 0.0212(8) Uani 1 1 d . . . O13 O 0.0782(3) 0.75480(9) 1.0733(3) 0.0219(8) Uani 1 1 d . . . O14 O 0.0948(3) 0.82364(9) 1.0652(3) 0.0284(9) Uani 1 1 d . . . O15 O -0.0854(3) 0.75248(8) 0.8918(3) 0.0215(8) Uani 1 1 d . . . O16 O -0.0736(3) 0.82092(9) 0.8750(3) 0.0267(8) Uani 1 1 d . . . O17 O 0.6994(3) 1.13488(9) 0.8989(3) 0.0225(8) Uani 1 1 d . . . O18 O 0.0906(3) 0.66889(9) 1.0895(3) 0.0220(8) Uani 1 1 d . . . O19 O 0.6351(3) 1.16399(10) 1.1083(3) 0.0313(9) Uani 1 1 d . . . O20 O 0.1640(3) 0.70081(9) 0.8935(3) 0.0243(8) Uani 1 1 d . . . O21 O 0.6015(3) 0.91516(8) 1.0421(3) 0.0231(8) Uani 1 1 d . . . O22 O -0.1884(3) 0.88156(9) 1.0509(3) 0.0240(8) Uani 1 1 d . . . O23 O 0.6856(3) 0.95605(9) 0.8616(3) 0.0218(7) Uani 1 1 d . . . O24 O -0.1067(3) 0.92067(9) 0.8581(3) 0.0225(8) Uani 1 1 d . . . O100 O 1.0629(3) 0.56004(9) 0.4592(3) 0.0302(8) Uani 1 1 d . . . O101 O 0.7759(3) 0.54183(10) 0.4876(3) 0.0301(8) Uani 1 1 d . . . O200 O 0.3565(3) 0.84219(8) 0.4966(3) 0.0281(8) Uani 1 1 d . . . O201 O 0.0720(3) 0.83152(8) 0.4428(3) 0.0320(8) Uani 1 1 d . . . Mn2 Mn 0.00870(7) 0.874503(19) 0.95973(6) 0.02291(18) Uani 1 1 d . . . Mn1 Mn 0.50716(7) 1.12411(2) 0.99594(7) 0.02215(18) Uani 1 1 d . . . Cr1 Cr 0.50900(8) 0.95929(2) 0.95268(7) 0.01977(18) Uani 1 1 d . . . Cr2 Cr -0.00830(8) 0.70811(2) 0.98897(7) 0.02044(19) Uani 1 1 d . . . Mn3 Mn 0.94256(7) 0.54473(2) 0.57818(6) 0.02606(18) Uani 1 1 d . . . Mn4 Mn 0.24390(7) 0.80119(2) 0.42981(6) 0.02455(17) Uani 1 1 d . . . C1A C 0.9348(6) 0.64853(17) 0.6308(5) 0.0459(15) Uani 1 1 d . . . C2A C 0.9603(6) 0.69296(15) 0.6445(5) 0.0615(18) Uani 1 1 d . . . H2A1 H 0.8819 0.7083 0.6078 0.092 Uiso 1 1 calc R . . H2A2 H 1.0519 0.7003 0.6095 0.092 Uiso 1 1 calc R . . H2A3 H 0.9640 0.6998 0.7251 0.092 Uiso 1 1 calc R . . C3A C 0.9308(5) 0.44725(14) 0.4715(4) 0.0318(12) Uani 1 1 d . . . C4A C 0.8795(7) 0.41438(13) 0.3968(5) 0.0588(18) Uani 1 1 d . . . H4A1 H 0.7798 0.4199 0.3737 0.088 Uiso 1 1 calc R . . H4A2 H 0.8841 0.3881 0.4371 0.088 Uiso 1 1 calc R . . H4A3 H 0.9402 0.4131 0.3297 0.088 Uiso 1 1 calc R . . C5A C 0.8017(5) 0.65863(14) 0.3502(4) 0.0279(11) Uani 1 1 d . . . C6A C 0.8426(5) 0.62155(13) 0.2916(4) 0.0354(12) Uani 1 1 d . . . H6A1 H 0.8787 0.6014 0.3465 0.053 Uiso 1 1 calc R . . H6A2 H 0.9182 0.6279 0.2372 0.053 Uiso 1 1 calc R . . H6A3 H 0.7587 0.6103 0.2516 0.053 Uiso 1 1 calc R . . C1M C 0.1830(6) 0.7923(2) 0.6976(5) 0.0655(19) Uani 1 1 d . . . H1M1 H 0.2598 0.8114 0.7197 0.098 Uiso 1 1 calc R . . H1M2 H 0.1635 0.7736 0.7604 0.098 Uiso 1 1 calc R . . H1M3 H 0.0956 0.8078 0.6789 0.098 Uiso 1 1 calc R . . C2M C 0.3151(6) 0.87393(15) 0.2514(4) 0.0495(15) Uani 1 1 d . . . H2M1 H 0.2278 0.8903 0.2394 0.074 Uiso 1 1 calc R . . H2M2 H 0.3815 0.8786 0.1889 0.074 Uiso 1 1 calc R . . H2M3 H 0.3614 0.8820 0.3228 0.074 Uiso 1 1 calc R . . C3M C 0.5487(8) 0.70055(19) 0.6739(6) 0.087(2) Uani 1 1 d . . . H3M1 H 0.6105 0.7219 0.7067 0.131 Uiso 1 1 calc R . . H3M2 H 0.5700 0.6975 0.5933 0.131 Uiso 1 1 calc R . . H3M3 H 0.5667 0.6745 0.7128 0.131 Uiso 1 1 calc R . . N1A N 0.9099(4) 0.61364(13) 0.6183(4) 0.0394(11) Uani 1 1 d . . . N2A N 0.9732(4) 0.47327(12) 0.5272(4) 0.0344(11) Uani 1 1 d . . . N3A N 0.7685(4) 0.68768(12) 0.3965(4) 0.0386(11) Uani 1 1 d . . . O1M O 0.2262(3) 0.76952(9) 0.6024(3) 0.0358(8) Uani 1 1 d . . . O2M O 0.2780(3) 0.83163(8) 0.2558(3) 0.0314(8) Uani 1 1 d . . . O3M O 0.4057(5) 0.71154(14) 0.6864(4) 0.0804(15) Uani 1 1 d . . . C7A C 0.9930(7) 0.5369(2) 0.1401(6) 0.075(2) Uiso 1 1 d . . . C8A C 0.9417(6) 0.51068(15) 0.2223(5) 0.0482(15) Uiso 1 1 d . . . H8A1 H 0.8395 0.5051 0.2079 0.072 Uiso 1 1 calc R . . H8A2 H 0.9535 0.5234 0.2968 0.072 Uiso 1 1 calc R . . H8A3 H 0.9957 0.4849 0.2203 0.072 Uiso 1 1 calc R . . N4A N 1.0419(7) 0.5591(2) 0.0696(6) 0.117(2) Uiso 1 1 d . . . C9A C 0.5423(10) 0.8155(2) 0.8912(8) 0.031(2) Uiso 0.50 1 d PD . . H9A1 H 0.4658 0.8340 0.9163 0.047 Uiso 0.50 1 calc PR . . H9A2 H 0.5470 0.8160 0.8085 0.047 Uiso 0.50 1 calc PR . . H9A3 H 0.6346 0.8246 0.9232 0.047 Uiso 0.50 1 calc PR . . C10A C 0.5157(10) 0.7791(3) 0.9246(9) 0.034(3) Uiso 0.50 1 d PD . . N5A N 0.5183(14) 0.7468(3) 0.9420(12) 0.118(5) Uiso 0.50 1 d PD . . 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 0.025(3) 0.017(3) 0.023(3) 0.000(2) -0.007(2) 0.004(2) C2 0.012(2) 0.016(2) 0.028(3) 0.005(2) -0.003(2) 0.0102(19) C3 0.013(2) 0.027(3) 0.018(3) 0.003(2) 0.001(2) -0.002(2) C4 0.011(2) 0.014(2) 0.016(3) -0.0023(18) -0.0024(19) -0.0010(17) C5 0.027(3) 0.011(2) 0.021(3) 0.001(2) -0.001(2) 0.001(2) C6 0.020(3) 0.018(2) 0.025(3) 0.000(2) -0.002(2) -0.006(2) C7 0.015(2) 0.022(2) 0.021(3) -0.004(2) 0.004(2) -0.0021(19) C8 0.017(2) 0.026(3) 0.016(3) 0.001(2) 0.000(2) 0.001(2) C9 0.021(3) 0.019(2) 0.024(3) 0.006(2) 0.000(2) 0.005(2) C10 0.031(3) 0.014(2) 0.021(3) -0.003(2) -0.002(2) 0.009(2) C11 0.017(3) 0.015(2) 0.020(3) -0.002(2) 0.005(2) -0.0064(19) C12 0.028(3) 0.010(2) 0.015(3) 0.000(2) -0.002(2) -0.004(2) C100 0.034(3) 0.030(3) 0.029(3) 0.007(2) -0.005(3) -0.002(2) C101 0.041(3) 0.046(3) 0.023(3) 0.017(2) -0.004(3) -0.007(3) C102 0.052(4) 0.056(4) 0.024(4) 0.015(3) 0.013(3) -0.006(3) C103 0.031(3) 0.056(4) 0.041(4) 0.006(3) 0.002(3) -0.014(3) C104 0.031(3) 0.042(3) 0.041(4) 0.011(3) -0.004(3) -0.006(2) C105 0.035(3) 0.028(3) 0.024(3) 0.002(2) 0.002(2) -0.010(2) C106 0.028(3) 0.030(3) 0.031(3) -0.001(2) -0.008(2) -0.006(2) C107 0.032(3) 0.054(3) 0.016(3) 0.016(2) -0.009(2) -0.017(2) C108 0.043(3) 0.049(3) 0.039(4) 0.017(3) -0.012(3) -0.016(3) C109 0.035(3) 0.069(4) 0.017(3) 0.014(3) -0.005(2) -0.020(3) C110 0.031(3) 0.036(3) 0.021(3) 0.006(2) -0.003(2) -0.001(2) C111 0.032(3) 0.031(3) 0.023(3) 0.006(2) -0.005(2) -0.003(2) C112 0.033(3) 0.050(3) 0.024(3) 0.002(2) 0.000(3) -0.007(2) C113 0.032(3) 0.055(4) 0.041(4) 0.001(3) -0.005(3) -0.023(3) C114 0.037(3) 0.042(3) 0.041(4) -0.004(3) -0.006(3) -0.001(3) C115 0.037(3) 0.038(3) 0.028(3) 0.007(2) -0.005(3) -0.003(2) C116 0.033(3) 0.032(3) 0.023(3) 0.002(2) -0.005(2) 0.005(2) C200 0.031(3) 0.030(3) 0.019(3) -0.001(2) -0.001(2) 0.004(2) C201 0.032(3) 0.056(3) 0.029(3) -0.017(3) -0.003(2) 0.013(3) C202 0.037(3) 0.062(4) 0.034(3) -0.020(3) -0.009(3) -0.003(3) C203 0.024(3) 0.081(4) 0.018(3) -0.007(3) -0.013(2) 0.003(3) C204 0.031(3) 0.050(3) 0.028(3) 0.006(3) -0.008(2) 0.008(3) C205 0.025(3) 0.035(3) 0.018(3) 0.007(2) 0.006(2) 0.003(2) C206 0.024(3) 0.024(3) 0.034(3) 0.008(2) 0.012(2) 0.010(2) C207 0.037(3) 0.028(3) 0.041(4) -0.008(2) 0.007(3) 0.003(2) C208 0.051(4) 0.060(4) 0.109(7) -0.047(4) -0.004(4) 0.004(3) C209 0.028(3) 0.031(3) 0.071(4) -0.021(3) -0.001(3) 0.006(2) C210 0.034(3) 0.017(2) 0.023(3) -0.0061(19) 0.010(2) -0.006(2) C211 0.021(2) 0.026(2) 0.014(3) -0.0049(18) 0.010(2) -0.0032(19) C212 0.040(3) 0.023(2) 0.019(3) -0.0052(19) 0.011(2) -0.012(2) C213 0.028(3) 0.043(3) 0.023(3) -0.003(2) -0.002(2) -0.004(2) C214 0.033(3) 0.030(3) 0.029(3) 0.003(2) 0.006(2) 0.002(2) C215 0.030(3) 0.027(3) 0.021(3) -0.004(2) 0.005(2) 0.000(2) C216 0.026(3) 0.023(2) 0.025(3) 0.000(2) 0.001(2) -0.004(2) N1 0.033(2) 0.035(2) 0.013(2) 0.0072(18) -0.0044(18) -0.007(2) N2 0.027(2) 0.038(2) 0.015(2) 0.0012(18) -0.0103(18) -0.0047(17) N3 0.024(2) 0.0171(19) 0.038(3) 0.0027(18) 0.004(2) 0.0009(16) N4 0.021(2) 0.022(2) 0.038(3) -0.0072(18) 0.004(2) -0.0017(17) O1 0.0209(17) 0.0209(18) 0.027(2) -0.0093(15) 0.0029(15) -0.0025(14) O2 0.0210(17) 0.0177(16) 0.025(2) -0.0027(14) 0.0060(15) -0.0001(13) O3 0.0175(18) 0.0255(17) 0.029(2) -0.0050(15) 0.0009(16) 0.0018(14) O4 0.0247(18) 0.0186(16) 0.027(2) -0.0079(15) 0.0058(15) -0.0019(14) O5 0.0255(19) 0.0182(16) 0.020(2) -0.0039(14) -0.0030(15) 0.0010(13) O6 0.0212(18) 0.0277(18) 0.025(2) 0.0030(15) -0.0097(15) 0.0058(14) O7 0.0195(17) 0.0214(17) 0.021(2) 0.0031(14) -0.0115(14) 0.0007(13) O8 0.0278(19) 0.0211(17) 0.021(2) -0.0045(15) -0.0119(15) 0.0027(14) O9 0.0291(19) 0.0275(19) 0.016(2) 0.0082(15) -0.0005(16) 0.0022(15) O10 0.023(2) 0.0214(18) 0.022(2) -0.0055(15) 0.0072(16) -0.0040(14) O11 0.022(2) 0.0268(18) 0.027(2) -0.0003(16) 0.0074(17) 0.0047(15) O12 0.0172(17) 0.0172(17) 0.029(2) -0.0073(15) 0.0010(15) -0.0047(13) O13 0.0190(17) 0.0178(16) 0.029(2) 0.0045(14) -0.0075(15) -0.0031(13) O14 0.028(2) 0.0247(18) 0.033(2) 0.0006(16) -0.0085(17) 0.0003(14) O15 0.0217(18) 0.0167(16) 0.026(2) -0.0052(14) -0.0038(15) -0.0020(13) O16 0.0268(19) 0.0223(18) 0.031(2) 0.0019(16) -0.0111(17) 0.0008(14) O17 0.0186(17) 0.0284(18) 0.020(2) -0.0068(15) -0.0062(15) -0.0020(14) O18 0.0196(18) 0.0214(16) 0.025(2) -0.0011(14) 0.0053(16) -0.0025(14) O19 0.0213(19) 0.038(2) 0.035(2) -0.0100(17) 0.0092(17) -0.0047(15) O20 0.0217(18) 0.0224(18) 0.029(2) 0.0116(15) -0.0030(16) -0.0008(14) O21 0.0215(19) 0.0203(17) 0.028(2) 0.0060(15) 0.0033(16) 0.0005(14) O22 0.0264(18) 0.0211(18) 0.025(2) 0.0079(15) -0.0002(15) 0.0033(14) O23 0.0233(17) 0.0150(15) 0.027(2) 0.0067(15) 0.0002(15) -0.0002(14) O24 0.0226(18) 0.0211(17) 0.024(2) 0.0054(14) 0.0028(16) -0.0014(14) O100 0.0307(19) 0.0367(19) 0.023(2) 0.0055(14) -0.0072(16) -0.0125(14) O101 0.0301(17) 0.0387(18) 0.021(2) 0.0049(15) -0.0062(15) -0.0115(17) O200 0.0280(19) 0.0216(17) 0.035(2) -0.0022(15) -0.0067(16) 0.0016(14) O201 0.0239(19) 0.0288(17) 0.043(2) -0.0138(15) -0.0116(17) -0.0001(14) Mn2 0.0204(4) 0.0189(4) 0.0293(5) 0.0012(4) -0.0022(4) 0.0018(3) Mn1 0.0199(4) 0.0182(4) 0.0283(5) -0.0011(3) -0.0016(3) 0.0013(3) Cr1 0.0204(4) 0.0170(4) 0.0219(5) -0.0021(4) 0.0000(4) 0.0011(3) Cr2 0.0175(4) 0.0183(4) 0.0255(5) 0.0010(3) 0.0013(4) -0.0027(3) Mn3 0.0295(4) 0.0307(4) 0.0178(5) 0.0057(3) -0.0048(3) -0.0074(4) Mn4 0.0235(4) 0.0188(4) 0.0314(5) -0.0040(3) 0.0004(3) 0.0005(3) C1A 0.044(3) 0.056(4) 0.038(4) -0.007(3) 0.002(3) 0.016(3) C2A 0.093(5) 0.039(3) 0.053(5) -0.005(3) 0.002(4) -0.017(3) C3A 0.031(3) 0.027(3) 0.038(4) 0.007(2) 0.005(3) -0.001(2) C4A 0.089(5) 0.019(3) 0.067(5) 0.002(3) -0.021(4) -0.013(3) C5A 0.022(3) 0.026(3) 0.036(3) 0.013(2) 0.001(2) -0.003(2) C6A 0.049(3) 0.025(3) 0.032(3) 0.003(2) 0.001(3) 0.000(2) C1M 0.056(4) 0.089(5) 0.052(5) 0.010(4) 0.021(3) 0.024(4) C2M 0.060(4) 0.045(3) 0.043(4) 0.018(3) -0.017(3) -0.009(3) C3M 0.120(7) 0.064(5) 0.078(6) 0.028(4) 0.044(5) 0.019(4) N1A 0.049(3) 0.035(3) 0.034(3) 0.001(2) -0.005(2) 0.000(2) N2A 0.039(3) 0.027(2) 0.037(3) 0.005(2) 0.000(2) -0.0063(19) N3A 0.038(3) 0.032(2) 0.046(3) 0.005(2) 0.008(2) -0.002(2) O1M 0.046(2) 0.0366(19) 0.025(2) -0.0045(16) 0.0084(17) 0.0027(16) O2M 0.0297(19) 0.0225(17) 0.042(2) 0.0055(15) -0.0051(17) -0.0066(14) O3M 0.059(3) 0.114(4) 0.069(3) 0.038(3) 0.028(3) 0.039(3) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O1 1.243(5) . ? C1 O2 1.277(5) . ? C1 C2 1.537(6) . ? C2 O3 1.242(5) . ? C2 O4 1.276(5) . ? C3 O6 1.233(5) . ? C3 O5 1.272(5) . ? C3 C4 1.570(6) . ? C4 O8 1.227(5) . ? C4 O7 1.249(5) . ? C5 O9 1.250(5) . ? C5 O10 1.279(5) 2_557 ? C5 C6 1.544(5) . ? C6 O11 1.235(5) . ? C6 O12 1.272(5) 2_557 ? C7 O13 1.248(5) . ? C7 O14 1.287(5) . ? C7 C8 1.512(6) . ? C8 O16 1.252(5) . ? C8 O15 1.272(5) . ? C9 O19 1.222(5) . ? C9 O20 1.275(5) 2_657 ? C9 C10 1.535(6) . ? C10 O17 1.236(5) . ? C10 O18 1.287(5) 2_657 ? C11 O24 1.232(5) 1_655 ? C11 O23 1.284(5) . ? C11 C12 1.563(6) . ? C12 O22 1.237(5) 1_655 ? C12 O21 1.267(5) . ? C100 O100 1.338(5) . ? C100 C101 1.398(6) . ? C100 C105 1.419(6) . ? C101 C102 1.372(6) . ? C101 H101 0.9500 . ? C102 C103 1.416(7) . ? C102 H102 0.9500 . ? C103 C104 1.370(7) . ? C103 H103 0.9500 . ? C104 C105 1.430(6) . ? C104 H104 0.9500 . ? C105 C106 1.424(6) . ? C106 N1 1.307(5) . ? C106 H106 0.9500 . ? C107 N1 1.468(5) . ? C107 C108 1.498(6) . ? C107 C109 1.549(6) . ? C107 H107 1.0000 . ? C108 H10A 0.9800 . ? C108 H10B 0.9800 . ? C108 H10C 0.9800 . ? C109 N2 1.484(5) . ? C109 H10D 0.9900 . ? C109 H10E 0.9900 . ? C110 N2 1.288(5) . ? C110 C111 1.428(6) . ? C110 H110 0.9500 . ? C111 C116 1.411(6) . ? C111 C112 1.416(6) . ? C112 C113 1.396(7) . ? C112 H112 0.9500 . ? C113 C114 1.404(7) . ? C113 H113 0.9500 . ? C114 C115 1.381(6) . ? C114 H114 0.9500 . ? C115 C116 1.396(6) . ? C115 H115 0.9500 . ? C116 O101 1.339(5) . ? C200 O200 1.330(5) . ? C200 C201 1.398(6) . ? C200 C205 1.425(6) . ? C201 C202 1.389(6) . ? C201 H201 0.9500 . ? C202 C203 1.370(7) . ? C202 H202 0.9500 . ? C203 C204 1.354(7) . ? C203 H203 0.9500 . ? C204 C205 1.397(6) . ? C204 H204 0.9500 . ? C205 C206 1.446(6) . ? C206 N3 1.273(5) . ? C206 H206 0.9500 . ? C207 C208 1.459(8) . ? C207 N3 1.469(6) . ? C207 C209 1.536(6) . ? C207 H207 1.0000 . ? C208 H20A 0.9800 . ? C208 H20B 0.9800 . ? C208 H20C 0.9800 . ? C209 N4 1.495(5) . ? C209 H20D 0.9900 . ? C209 H20E 0.9900 . ? C210 N4 1.276(5) . ? C210 C211 1.418(6) . ? C210 H210 0.9500 . ? C211 C212 1.427(6) . ? C211 C216 1.428(6) . ? C212 C213 1.360(6) . ? C212 H212 0.9500 . ? C213 C214 1.386(6) . ? C213 H213 0.9500 . ? C214 C215 1.369(6) . ? C214 H214 0.9500 . ? C215 C216 1.417(6) . ? C215 H215 0.9500 . ? C216 O201 1.311(5) . ? N1 Mn3 1.979(4) . ? N2 Mn3 1.956(4) . ? N3 Mn4 1.982(4) . ? N4 Mn4 1.966(4) . ? O1 Mn2 2.180(3) . ? O2 Cr1 1.987(3) . ? O3 Mn2 2.172(3) . ? O4 Cr1 1.978(3) . ? O5 Cr1 1.990(3) . ? O6 Mn1 2.179(3) . ? O7 Cr1 1.973(3) . ? O8 Mn1 2.162(3) . ? O9 Mn1 2.169(3) . ? O10 C5 1.279(5) 2_547 ? O10 Cr2 1.963(3) . ? O11 Mn1 2.175(3) . ? O12 C6 1.272(5) 2_547 ? O12 Cr2 1.965(3) . ? O13 Cr2 1.985(3) . ? O14 Mn2 2.219(3) . ? O15 Cr2 1.977(3) . ? O16 Mn2 2.150(3) . ? O17 Mn1 2.162(3) . ? O18 C10 1.287(5) 2_647 ? O18 Cr2 1.967(3) . ? O19 Mn1 2.199(3) . ? O20 C9 1.275(5) 2_647 ? O20 Cr2 1.984(3) . ? O21 Cr1 1.977(3) . ? O22 C12 1.237(5) 1_455 ? O22 Mn2 2.148(3) . ? O23 Cr1 1.976(3) . ? O24 C11 1.232(5) 1_455 ? O24 Mn2 2.198(3) . ? O100 Mn3 1.874(3) . ? O101 Mn3 1.876(3) . ? O200 Mn4 1.867(3) . ? O201 Mn4 1.886(3) . ? Mn3 N1A 2.316(4) . ? Mn3 N2A 2.423(4) . ? Mn4 O1M 2.295(3) . ? Mn4 O2M 2.309(3) . ? C1A N1A 1.170(6) . ? C1A C2A 1.476(7) . ? C2A H2A1 0.9800 . ? C2A H2A2 0.9800 . ? C2A H2A3 0.9800 . ? C3A N2A 1.141(5) . ? C3A C4A 1.465(7) . ? C4A H4A1 0.9800 . ? C4A H4A2 0.9800 . ? C4A H4A3 0.9800 . ? C5A N3A 1.138(5) . ? C5A C6A 1.446(6) . ? C6A H6A1 0.9800 . ? C6A H6A2 0.9800 . ? C6A H6A3 0.9800 . ? C1M O1M 1.411(6) . ? C1M H1M1 0.9800 . ? C1M H1M2 0.9800 . ? C1M H1M3 0.9800 . ? C2M O2M 1.422(5) . ? C2M H2M1 0.9800 . ? C2M H2M2 0.9800 . ? C2M H2M3 0.9800 . ? C3M O3M 1.386(7) . ? C3M H3M1 0.9800 . ? C3M H3M2 0.9800 . ? C3M H3M3 0.9800 . ? C7A N4A 1.198(8) . ? C7A C8A 1.382(8) . ? C8A H8A1 0.9800 . ? C8A H8A2 0.9800 . ? C8A H8A3 0.9800 . ? C9A C10A 1.277(9) . ? C9A H9A1 0.9800 . ? C9A H9A2 0.9800 . ? C9A H9A3 0.9800 . ? C10A N5A 1.071(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 O2 125.9(5) . . ? O1 C1 C2 118.5(4) . . ? O2 C1 C2 115.6(4) . . ? O3 C2 O4 125.4(5) . . ? O3 C2 C1 119.5(4) . . ? O4 C2 C1 115.1(4) . . ? O6 C3 O5 126.1(4) . . ? O6 C3 C4 118.6(4) . . ? O5 C3 C4 115.2(4) . . ? O8 C4 O7 127.8(4) . . ? O8 C4 C3 117.6(4) . . ? O7 C4 C3 114.5(4) . . ? O9 C5 O10 125.4(5) . 2_557 ? O9 C5 C6 118.9(4) . . ? O10 C5 C6 115.7(4) 2_557 . ? O11 C6 O12 127.0(5) . 2_557 ? O11 C6 C5 118.8(4) . . ? O12 C6 C5 114.2(4) 2_557 . ? O13 C7 O14 125.2(4) . . ? O13 C7 C8 116.7(4) . . ? O14 C7 C8 118.1(4) . . ? O16 C8 O15 125.4(4) . . ? O16 C8 C7 119.2(4) . . ? O15 C8 C7 115.5(4) . . ? O19 C9 O20 125.4(5) . 2_657 ? O19 C9 C10 118.8(5) . . ? O20 C9 C10 115.8(4) 2_657 . ? O17 C10 O18 125.9(5) . 2_657 ? O17 C10 C9 119.0(4) . . ? O18 C10 C9 115.1(4) 2_657 . ? O24 C11 O23 126.8(4) 1_655 . ? O24 C11 C12 118.9(4) 1_655 . ? O23 C11 C12 114.4(4) . . ? O22 C12 O21 127.0(4) 1_655 . ? O22 C12 C11 117.3(4) 1_655 . ? O21 C12 C11 115.6(4) . . ? O100 C100 C101 118.4(4) . . ? O100 C100 C105 122.8(4) . . ? C101 C100 C105 118.8(4) . . ? C102 C101 C100 120.4(5) . . ? C102 C101 H101 119.8 . . ? C100 C101 H101 119.8 . . ? C101 C102 C103 122.0(5) . . ? C101 C102 H102 119.0 . . ? C103 C102 H102 119.0 . . ? C104 C103 C102 118.4(5) . . ? C104 C103 H103 120.8 . . ? C102 C103 H103 120.8 . . ? C103 C104 C105 120.9(5) . . ? C103 C104 H104 119.6 . . ? C105 C104 H104 119.6 . . ? C100 C105 C106 123.8(4) . . ? C100 C105 C104 119.4(5) . . ? C106 C105 C104 116.7(4) . . ? N1 C106 C105 125.4(4) . . ? N1 C106 H106 117.3 . . ? C105 C106 H106 117.3 . . ? N1 C107 C108 110.7(4) . . ? N1 C107 C109 104.1(4) . . ? C108 C107 C109 112.9(4) . . ? N1 C107 H107 109.7 . . ? C108 C107 H107 109.7 . . ? C109 C107 H107 109.7 . . ? C107 C108 H10A 109.5 . . ? C107 C108 H10B 109.5 . . ? H10A C108 H10B 109.5 . . ? C107 C108 H10C 109.5 . . ? H10A C108 H10C 109.5 . . ? H10B C108 H10C 109.5 . . ? N2 C109 C107 107.0(4) . . ? N2 C109 H10D 110.3 . . ? C107 C109 H10D 110.3 . . ? N2 C109 H10E 110.3 . . ? C107 C109 H10E 110.3 . . ? H10D C109 H10E 108.6 . . ? N2 C110 C111 124.1(4) . . ? N2 C110 H110 118.0 . . ? C111 C110 H110 118.0 . . ? C116 C111 C112 119.3(4) . . ? C116 C111 C110 123.3(4) . . ? C112 C111 C110 117.4(4) . . ? C113 C112 C111 120.8(5) . . ? C113 C112 H112 119.6 . . ? C111 C112 H112 119.6 . . ? C112 C113 C114 119.1(5) . . ? C112 C113 H113 120.4 . . ? C114 C113 H113 120.4 . . ? C115 C114 C113 120.1(5) . . ? C115 C114 H114 119.9 . . ? C113 C114 H114 119.9 . . ? C114 C115 C116 121.8(5) . . ? C114 C115 H115 119.1 . . ? C116 C115 H115 119.1 . . ? O101 C116 C115 118.1(4) . . ? O101 C116 C111 122.9(4) . . ? C115 C116 C111 118.9(5) . . ? O200 C200 C201 118.5(4) . . ? O200 C200 C205 124.1(4) . . ? C201 C200 C205 117.4(5) . . ? C202 C201 C200 121.3(5) . . ? C202 C201 H201 119.4 . . ? C200 C201 H201 119.4 . . ? C203 C202 C201 120.3(5) . . ? C203 C202 H202 119.8 . . ? C201 C202 H202 119.8 . . ? C204 C203 C202 119.9(5) . . ? C204 C203 H203 120.0 . . ? C202 C203 H203 120.0 . . ? C203 C204 C205 121.8(5) . . ? C203 C204 H204 119.1 . . ? C205 C204 H204 119.1 . . ? C204 C205 C200 119.2(5) . . ? C204 C205 C206 119.4(4) . . ? C200 C205 C206 121.4(4) . . ? N3 C206 C205 126.7(4) . . ? N3 C206 H206 116.6 . . ? C205 C206 H206 116.6 . . ? C208 C207 N3 111.9(4) . . ? C208 C207 C209 111.3(5) . . ? N3 C207 C209 107.4(4) . . ? C208 C207 H207 108.7 . . ? N3 C207 H207 108.7 . . ? C209 C207 H207 108.7 . . ? C207 C208 H20A 109.5 . . ? C207 C208 H20B 109.5 . . ? H20A C208 H20B 109.5 . . ? C207 C208 H20C 109.5 . . ? H20A C208 H20C 109.5 . . ? H20B C208 H20C 109.5 . . ? N4 C209 C207 105.3(4) . . ? N4 C209 H20D 110.7 . . ? C207 C209 H20D 110.7 . . ? N4 C209 H20E 110.7 . . ? C207 C209 H20E 110.7 . . ? H20D C209 H20E 108.8 . . ? N4 C210 C211 125.6(4) . . ? N4 C210 H210 117.2 . . ? C211 C210 H210 117.2 . . ? C210 C211 C212 119.2(4) . . ? C210 C211 C216 122.3(4) . . ? C212 C211 C216 118.5(4) . . ? C213 C212 C211 121.4(4) . . ? C213 C212 H212 119.3 . . ? C211 C212 H212 119.3 . . ? C212 C213 C214 119.8(4) . . ? C212 C213 H213 120.1 . . ? C214 C213 H213 120.1 . . ? C215 C214 C213 121.3(4) . . ? C215 C214 H214 119.4 . . ? C213 C214 H214 119.4 . . ? C214 C215 C216 121.0(4) . . ? C214 C215 H215 119.5 . . ? C216 C215 H215 119.5 . . ? O201 C216 C215 118.9(4) . . ? O201 C216 C211 123.2(4) . . ? C215 C216 C211 117.9(4) . . ? C106 N1 C107 118.9(4) . . ? C106 N1 Mn3 124.4(3) . . ? C107 N1 Mn3 116.4(3) . . ? C110 N2 C109 120.3(4) . . ? C110 N2 Mn3 126.4(3) . . ? C109 N2 Mn3 113.3(3) . . ? C206 N3 C207 121.0(4) . . ? C206 N3 Mn4 124.8(3) . . ? C207 N3 Mn4 114.1(3) . . ? C210 N4 C209 120.6(4) . . ? C210 N4 Mn4 125.4(3) . . ? C209 N4 Mn4 114.0(3) . . ? C1 O1 Mn2 112.1(3) . . ? C1 O2 Cr1 112.6(3) . . ? C2 O3 Mn2 111.8(3) . . ? C2 O4 Cr1 113.3(3) . . ? C3 O5 Cr1 112.5(3) . . ? C3 O6 Mn1 112.2(3) . . ? C4 O7 Cr1 114.4(3) . . ? C4 O8 Mn1 113.5(3) . . ? C5 O9 Mn1 111.8(3) . . ? C5 O10 Cr2 112.5(3) 2_547 . ? C6 O11 Mn1 112.2(3) . . ? C6 O12 Cr2 113.6(3) 2_547 . ? C7 O13 Cr2 112.5(3) . . ? C7 O14 Mn2 111.2(3) . . ? C8 O15 Cr2 112.6(3) . . ? C8 O16 Mn2 114.1(3) . . ? C10 O17 Mn1 112.7(3) . . ? C10 O18 Cr2 112.8(3) 2_647 . ? C9 O19 Mn1 112.0(3) . . ? C9 O20 Cr2 112.4(3) 2_647 . ? C12 O21 Cr1 112.9(3) . . ? C12 O22 Mn2 114.2(3) 1_455 . ? C11 O23 Cr1 113.1(3) . . ? C11 O24 Mn2 111.8(3) 1_455 . ? C100 O100 Mn3 128.2(3) . . ? C116 O101 Mn3 126.3(3) . . ? C200 O200 Mn4 128.0(3) . . ? C216 O201 Mn4 126.0(3) . . ? O22 Mn2 O16 91.14(12) . . ? O22 Mn2 O3 95.36(12) . . ? O16 Mn2 O3 169.71(12) . . ? O22 Mn2 O1 167.32(11) . . ? O16 Mn2 O1 96.96(12) . . ? O3 Mn2 O1 78.10(12) . . ? O22 Mn2 O24 77.72(12) . . ? O16 Mn2 O24 97.59(12) . . ? O3 Mn2 O24 91.59(12) . . ? O1 Mn2 O24 91.50(12) . . ? O22 Mn2 O14 95.86(12) . . ? O16 Mn2 O14 77.27(12) . . ? O3 Mn2 O14 94.10(11) . . ? O1 Mn2 O14 95.44(12) . . ? O24 Mn2 O14 171.80(12) . . ? O17 Mn1 O8 96.23(12) . . ? O17 Mn1 O9 165.59(11) . . ? O8 Mn1 O9 94.99(12) . . ? O17 Mn1 O11 92.72(12) . . ? O8 Mn1 O11 165.35(12) . . ? O9 Mn1 O11 78.27(12) . . ? O17 Mn1 O6 93.71(12) . . ? O8 Mn1 O6 77.94(11) . . ? O9 Mn1 O6 97.47(12) . . ? O11 Mn1 O6 89.95(12) . . ? O17 Mn1 O19 77.29(12) . . ? O8 Mn1 O19 92.15(12) . . ? O9 Mn1 O19 93.29(12) . . ? O11 Mn1 O19 101.14(13) . . ? O6 Mn1 O19 165.93(12) . . ? O7 Cr1 O23 93.52(13) . . ? O7 Cr1 O21 91.37(12) . . ? O23 Cr1 O21 83.89(13) . . ? O7 Cr1 O4 90.39(13) . . ? O23 Cr1 O4 174.38(12) . . ? O21 Cr1 O4 92.00(13) . . ? O7 Cr1 O2 172.75(13) . . ? O23 Cr1 O2 93.19(13) . . ? O21 Cr1 O2 92.07(13) . . ? O4 Cr1 O2 83.11(13) . . ? O7 Cr1 O5 83.19(12) . . ? O23 Cr1 O5 93.72(13) . . ? O21 Cr1 O5 173.93(13) . . ? O4 Cr1 O5 90.74(13) . . ? O2 Cr1 O5 93.64(12) . . ? O10 Cr2 O12 83.78(13) . . ? O10 Cr2 O18 94.18(13) . . ? O12 Cr2 O18 90.32(13) . . ? O10 Cr2 O15 92.64(13) . . ? O12 Cr2 O15 94.02(13) . . ? O18 Cr2 O15 172.27(13) . . ? O10 Cr2 O20 89.60(13) . . ? O12 Cr2 O20 170.78(12) . . ? O18 Cr2 O20 83.75(13) . . ? O15 Cr2 O20 92.68(13) . . ? O10 Cr2 O13 174.79(13) . . ? O12 Cr2 O13 94.09(13) . . ? O18 Cr2 O13 90.58(13) . . ? O15 Cr2 O13 82.75(13) . . ? O20 Cr2 O13 93.02(13) . . ? O100 Mn3 O101 94.59(13) . . ? O100 Mn3 N2 174.03(15) . . ? O101 Mn3 N2 91.35(14) . . ? O100 Mn3 N1 92.59(14) . . ? O101 Mn3 N1 172.72(15) . . ? N2 Mn3 N1 81.46(15) . . ? O100 Mn3 N1A 88.62(14) . . ? O101 Mn3 N1A 93.25(15) . . ? N2 Mn3 N1A 91.68(15) . . ? N1 Mn3 N1A 88.13(16) . . ? O100 Mn3 N2A 89.80(13) . . ? O101 Mn3 N2A 84.71(14) . . ? N2 Mn3 N2A 90.12(14) . . ? N1 Mn3 N2A 94.11(15) . . ? N1A Mn3 N2A 177.31(15) . . ? O200 Mn4 O201 93.56(13) . . ? O200 Mn4 N4 174.77(15) . . ? O201 Mn4 N4 91.65(14) . . ? O200 Mn4 N3 92.69(15) . . ? O201 Mn4 N3 173.75(15) . . ? N4 Mn4 N3 82.10(16) . . ? O200 Mn4 O1M 89.48(13) . . ? O201 Mn4 O1M 95.44(13) . . ? N4 Mn4 O1M 90.46(14) . . ? N3 Mn4 O1M 84.45(14) . . ? O200 Mn4 O2M 89.30(13) . . ? O201 Mn4 O2M 88.36(13) . . ? N4 Mn4 O2M 90.42(14) . . ? N3 Mn4 O2M 91.88(13) . . ? O1M Mn4 O2M 176.07(12) . . ? N1A C1A C2A 177.6(6) . . ? C1A C2A H2A1 109.5 . . ? C1A C2A H2A2 109.5 . . ? H2A1 C2A H2A2 109.5 . . ? C1A C2A H2A3 109.5 . . ? H2A1 C2A H2A3 109.5 . . ? H2A2 C2A H2A3 109.5 . . ? N2A C3A C4A 178.0(6) . . ? C3A C4A H4A1 109.5 . . ? C3A C4A H4A2 109.5 . . ? H4A1 C4A H4A2 109.5 . . ? C3A C4A H4A3 109.5 . . ? H4A1 C4A H4A3 109.5 . . ? H4A2 C4A H4A3 109.5 . . ? N3A C5A C6A 179.5(5) . . ? C5A C6A H6A1 109.5 . . ? C5A C6A H6A2 109.5 . . ? H6A1 C6A H6A2 109.5 . . ? C5A C6A H6A3 109.5 . . ? H6A1 C6A H6A3 109.5 . . ? H6A2 C6A H6A3 109.5 . . ? O1M C1M H1M1 109.5 . . ? O1M C1M H1M2 109.5 . . ? H1M1 C1M H1M2 109.5 . . ? O1M C1M H1M3 109.5 . . ? H1M1 C1M H1M3 109.5 . . ? H1M2 C1M H1M3 109.5 . . ? O2M C2M H2M1 109.5 . . ? O2M C2M H2M2 109.5 . . ? H2M1 C2M H2M2 109.5 . . ? O2M C2M H2M3 109.5 . . ? H2M1 C2M H2M3 109.5 . . ? H2M2 C2M H2M3 109.5 . . ? O3M C3M H3M1 109.5 . . ? O3M C3M H3M2 109.5 . . ? H3M1 C3M H3M2 109.5 . . ? O3M C3M H3M3 109.5 . . ? H3M1 C3M H3M3 109.5 . . ? H3M2 C3M H3M3 109.5 . . ? C1A N1A Mn3 160.5(4) . . ? C3A N2A Mn3 144.8(4) . . ? C1M O1M Mn4 119.8(3) . . ? C2M O2M Mn4 119.0(3) . . ? N4A C7A C8A 177.8(8) . . ? C7A C8A H8A1 109.5 . . ? C7A C8A H8A2 109.5 . . ? H8A1 C8A H8A2 109.5 . . ? C7A C8A H8A3 109.5 . . ? H8A1 C8A H8A3 109.5 . . ? H8A2 C8A H8A3 109.5 . . ? C10A C9A H9A1 109.5 . . ? C10A C9A H9A2 109.5 . . ? H9A1 C9A H9A2 109.5 . . ? C10A C9A H9A3 109.5 . . ? H9A1 C9A H9A3 109.5 . . ? H9A2 C9A H9A3 109.5 . . ? N5A C10A C9A 165.5(14) . . ? _diffrn_measured_fraction_theta_max 0.950 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.677 _refine_diff_density_min -0.397 _refine_diff_density_rms 0.078 data_438ctri _database_code_depnum_ccdc_archive 'CCDC 915420' #TrackingRef 'R2_Cl1C26CrMn2H26O17N2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C103 H67 Cl3 Cr4 Mn8 N8 O66' _chemical_formula_weight 3226.52 _chemical_absolute_configuration syn 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' Cr Cr 0.3209 0.6236 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 15.2933(9) _cell_length_b 15.5985(8) _cell_length_c 18.1942(6) _cell_angle_alpha 64.685(4) _cell_angle_beta 77.986(4) _cell_angle_gamma 61.077(6) _cell_volume 3434.1(3) _cell_formula_units_Z 1 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 16159 _cell_measurement_theta_min 2.3760 _cell_measurement_theta_max 32.4077 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.560 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1616 _exptl_absorpt_coefficient_mu 1.166 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7211 _exptl_absorpt_correction_T_max 0.8445 _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET) (compiled Apr 28 2010,14:27:37) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Xcalibur, Sapphire3, Gemini' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0267 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22624 _diffrn_reflns_av_R_equivalents 0.0290 _diffrn_reflns_av_unetI/netI 0.0819 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 25.00 _reflns_number_total 16820 _reflns_number_gt 11661 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Wingx (Farrugia, 1999)' _computing_publication_material 'Wingx (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. 74 restraints have been used to fix distances in disordered dichloromethane and methanol solvent molecules and in two phenyl rings. Furthermore, They have also been used to keep constant the electronic density of the six carbons of another phenyl ring. ; _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^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.017(17) _refine_ls_number_reflns 16820 _refine_ls_number_parameters 1679 _refine_ls_number_restraints 84 _refine_ls_R_factor_all 0.0766 _refine_ls_R_factor_gt 0.0539 _refine_ls_wR_factor_ref 0.1415 _refine_ls_wR_factor_gt 0.1342 _refine_ls_goodness_of_fit_ref 0.943 _refine_ls_restrained_S_all 0.943 _refine_ls_shift/su_max 0.107 _refine_ls_shift/su_mean 0.003 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 0.1804(7) -0.2344(6) 0.9488(5) 0.031(2) Uani 1 1 d . . . C2 C 0.2730(7) -0.3096(6) 1.0046(5) 0.032(2) Uani 1 1 d . . . C3 C 0.4497(7) -0.1625(6) 0.8393(4) 0.034(2) Uani 1 1 d . . . C4 C 0.5334(7) -0.2738(7) 0.8443(5) 0.036(2) Uani 1 1 d . . . C5 C 0.6925(7) -0.2884(6) 1.0101(5) 0.032(2) Uani 1 1 d . . . C6 C 0.7900(7) -0.3090(7) 0.9536(5) 0.035(2) Uani 1 1 d . . . C7 C 0.9463(7) -0.3033(7) 1.1197(5) 0.038(2) Uani 1 1 d . . . C8 C 1.0332(6) -0.4036(6) 1.1098(5) 0.032(2) Uani 1 1 d . . . C9 C 0.6387(6) -0.0144(7) 0.7119(5) 0.032(2) Uani 1 1 d . . . C10 C 0.6273(6) 0.0236(7) 0.7797(5) 0.028(2) Uani 1 1 d . . . C11 C 0.4475(7) 0.3826(7) 0.6208(5) 0.039(2) Uani 1 1 d . . . C12 C 0.5339(7) 0.4036(7) 0.6291(5) 0.037(2) Uani 1 1 d . . . C13 C 0.2013(7) 0.7128(7) 0.5094(6) 0.040(2) Uani 1 1 d . . . C14 C 0.2957(7) 0.6977(7) 0.4540(6) 0.035(2) Uani 1 1 d . . . C15 C 0.3540(7) 0.7026(7) 0.6897(5) 0.034(2) Uani 1 1 d . . . C16 C 0.3464(7) 0.6050(7) 0.7548(6) 0.035(2) Uani 1 1 d . . . C17 C 0.7009(6) 0.2421(6) 0.4618(5) 0.031(2) Uani 1 1 d . . . C18 C 0.7931(6) 0.1725(6) 0.5181(5) 0.0286(19) Uani 1 1 d . . . C19 C 0.8534(6) 0.3672(7) 0.2144(5) 0.031(2) Uani 1 1 d . . . C20 C 0.8635(6) 0.4030(7) 0.2760(5) 0.028(2) Uani 1 1 d . . . C21 C 0.9495(6) 0.0147(6) 0.3553(5) 0.0288(19) Uani 1 1 d . . . C22 C 1.0344(7) 0.0405(7) 0.3494(5) 0.035(2) Uani 1 1 d . . . C23 C 1.1274(6) -0.2801(6) 0.2524(5) 0.030(2) Uani 1 1 d . . . C24 C 1.1179(7) -0.1726(6) 0.1898(6) 0.036(2) Uani 1 1 d . . . C100 C 0.3928(7) 0.0959(7) 0.4758(5) 0.034(2) Uani 1 1 d . . . C101 C 0.3760(8) 0.0092(8) 0.5341(6) 0.048(3) Uani 1 1 d . . . H101 H 0.3686 -0.0360 0.5163 0.057 Uiso 1 1 calc R . . C102 C 0.3704(8) -0.0101(8) 0.6131(6) 0.054(3) Uani 1 1 d . . . H102 H 0.3603 -0.0699 0.6498 0.065 Uiso 1 1 calc R . . C103 C 0.3784(8) 0.0520(8) 0.6445(6) 0.050(3) Uani 1 1 d . . . H103 H 0.3741 0.0358 0.7013 0.060 Uiso 1 1 calc R . . C104 C 0.3930(8) 0.1400(8) 0.5893(5) 0.046(2) Uani 1 1 d . . . H104 H 0.3986 0.1847 0.6088 0.056 Uiso 1 1 calc R . . C105 C 0.3994(7) 0.1625(7) 0.5053(5) 0.039(2) Uani 1 1 d . . . C106 C 0.4112(6) 0.2536(6) 0.4539(5) 0.032(2) Uani 1 1 d . . . H106 H 0.4215 0.2894 0.4799 0.038 Uiso 1 1 calc R . . C107 C 0.4235(8) 0.3925(7) 0.3274(5) 0.042(2) Uani 1 1 d . . . H107 H 0.4939 0.3708 0.3068 0.051 Uiso 1 1 calc R . . C108 C 0.3560(7) 0.4493(7) 0.2569(5) 0.042(2) Uani 1 1 d . . . H10A H 0.2859 0.4824 0.2743 0.050 Uiso 1 1 calc R . . H10B H 0.3720 0.5061 0.2150 0.050 Uiso 1 1 calc R . . C109 C 0.3609(7) 0.4019(7) 0.1464(5) 0.041(2) Uani 1 1 d . . . H110 H 0.3528 0.4714 0.1123 0.049 Uiso 1 1 calc R . . C110 C 0.3639(7) 0.3389(9) 0.1077(6) 0.047(3) Uani 1 1 d . . . C111 C 0.3585(7) 0.3812(9) 0.0214(6) 0.059(3) Uani 1 1 d . . . H112 H 0.3544 0.4501 -0.0085 0.071 Uiso 1 1 calc R . . C112 C 0.3591(8) 0.3231(10) -0.0214(7) 0.063(4) Uani 1 1 d . . . H113 H 0.3580 0.3512 -0.0791 0.076 Uiso 1 1 calc R . . C113 C 0.3614(8) 0.2248(10) 0.0232(7) 0.057(3) Uani 1 1 d . . . H114 H 0.3577 0.1868 -0.0043 0.068 Uiso 1 1 calc R . . C114 C 0.3687(7) 0.1807(8) 0.1062(6) 0.046(3) Uani 1 1 d . . . H115 H 0.3749 0.1109 0.1348 0.056 Uiso 1 1 calc R . . C115 C 0.3671(7) 0.2368(9) 0.1494(5) 0.044(3) Uani 1 1 d . . . C116 C 0.4038(8) 0.4620(7) 0.3744(6) 0.052(3) Uani 1 1 d . . . H10C H 0.4489 0.4206 0.4212 0.078 Uiso 1 1 calc R . . H10D H 0.3344 0.4862 0.3935 0.078 Uiso 1 1 calc R . . H10E H 0.4155 0.5235 0.3386 0.078 Uiso 1 1 calc R . . C200 C 0.6074(7) 0.8394(8) 0.4682(6) 0.044(3) Uani 1 1 d . . . C201 C 0.6243(8) 0.8689(8) 0.5253(6) 0.052(3) Uani 1 1 d . . . H201 H 0.6354 0.9296 0.5080 0.062 Uiso 1 1 calc R . . C202 C 0.6246(9) 0.8065(12) 0.6079(8) 0.079(4) Uani 1 1 d . . . H202 H 0.6315 0.8302 0.6456 0.095 Uiso 1 1 calc R . . C203 C 0.6159(9) 0.7174(10) 0.6378(7) 0.059(3) Uani 1 1 d . . . H203 H 0.6207 0.6770 0.6947 0.071 Uiso 1 1 calc R . . C204 C 0.5997(8) 0.6841(10) 0.5845(7) 0.063(3) Uani 1 1 d . . . H204 H 0.5915 0.6213 0.6048 0.075 Uiso 1 1 calc R . . C205 C 0.5955(7) 0.7445(8) 0.4992(6) 0.042(2) Uani 1 1 d . . . C206 C 0.5828(7) 0.7064(7) 0.4473(6) 0.043(2) Uani 1 1 d . . . H206 H 0.5724 0.6447 0.4734 0.052 Uiso 1 1 calc R . . C207 C 0.5672(7) 0.6942(8) 0.3220(6) 0.046(2) Uani 1 1 d . . . H207 H 0.4954 0.7333 0.3056 0.055 Uiso 1 1 calc R . . C208 C 0.6261(10) 0.7082(10) 0.2520(7) 0.069(4) Uani 1 1 d . . . H20D H 0.6052 0.6948 0.2116 0.083 Uiso 1 1 calc R . . H20E H 0.6970 0.6575 0.2657 0.083 Uiso 1 1 calc R . . C209 C 0.6141(10) 0.8723(10) 0.1396(7) 0.072(4) Uani 1 1 d . . . H210 H 0.6138 0.8408 0.1051 0.086 Uiso 1 1 calc R . . C210 C 0.6149(8) 0.9733(9) 0.1020(6) 0.054(3) Uani 1 1 d . . . C211 C 0.6199(8) 1.0189(10) 0.0145(7) 0.068(4) Uani 1 1 d . . . H212 H 0.6237 0.9792 -0.0147 0.082 Uiso 1 1 calc R . . C212 C 0.6195(9) 1.1138(9) -0.0286(7) 0.062(3) Uani 1 1 d . . . H213 H 0.6184 1.1428 -0.0863 0.075 Uiso 1 1 calc R . . C213 C 0.6209(9) 1.1693(9) 0.0167(8) 0.075(4) Uani 1 1 d . . . H214 H 0.6249 1.2344 -0.0123 0.090 Uiso 1 1 calc R . . C214 C 0.6166(7) 1.1318(8) 0.1011(6) 0.046(3) Uani 1 1 d . . . H215 H 0.6155 1.1716 0.1290 0.055 Uiso 1 1 calc R . . C215 C 0.6138(7) 1.0314(9) 0.1454(6) 0.046(3) Uani 1 1 d . . . C216 C 0.5937(10) 0.5768(9) 0.3695(8) 0.070(4) Uani 1 1 d . . . H20A H 0.5511 0.5688 0.4179 0.104 Uiso 1 1 calc R . . H20B H 0.6639 0.5377 0.3861 0.104 Uiso 1 1 calc R . . H20C H 0.5831 0.5487 0.3350 0.104 Uiso 1 1 calc R . . C300 C 0.1136(6) 0.2377(5) 0.9901(3) 0.047(3) Uani 1 1 d GU . . C301 C 0.1216(6) 0.1396(4) 1.0459(4) 0.073(4) Uani 1 1 d GU . . H301 H 0.1267 0.0888 1.0275 0.088 Uiso 1 1 calc R . . C302 C 0.1221(6) 0.1157(4) 1.1288(4) 0.076(4) Uani 1 1 d GU . . H302 H 0.1276 0.0486 1.1669 0.091 Uiso 1 1 calc R . . C303 C 0.1146(5) 0.1900(5) 1.1558(3) 0.053(3) Uani 1 1 d GU . . H303 H 0.1150 0.1737 1.2124 0.063 Uiso 1 1 calc R . . C304 C 0.1066(5) 0.2882(4) 1.0999(4) 0.045(3) Uani 1 1 d GU . . H304 H 0.1015 0.3389 1.1184 0.054 Uiso 1 1 calc R . . C305 C 0.1061(5) 0.3120(4) 1.0171(3) 0.041(2) Uani 1 1 d GU . . C306 C 0.1061(6) 0.4124(6) 0.9619(5) 0.034(2) Uani 1 1 d . . . H306 H 0.1030 0.4574 0.9858 0.040 Uiso 1 1 calc R . . C307 C 0.1251(8) 0.5412(7) 0.8335(6) 0.044(3) Uani 1 1 d . . . H307 H 0.1980 0.5173 0.8206 0.052 Uiso 1 1 calc R . . C308 C 0.0705(9) 0.5893(8) 0.7555(6) 0.053(3) Uani 1 1 d . . . H30D H -0.0025 0.6228 0.7644 0.064 Uiso 1 1 calc R . . H30E H 0.0895 0.6440 0.7140 0.064 Uiso 1 1 calc R . . C309 C 0.1064(9) 0.5197(11) 0.6495(7) 0.068(4) Uani 1 1 d . . . H310 H 0.1010 0.5868 0.6115 0.082 Uiso 1 1 calc R . . C310 C 0.1221(6) 0.4439(7) 0.6183(5) 0.063(3) Uani 1 1 d GU . . C311 C 0.1353(7) 0.4748(7) 0.5345(5) 0.102(5) Uani 1 1 d GU . . H99B H 0.1354 0.5414 0.5028 0.122 Uiso 1 1 calc R . . C312 C 0.1481(7) 0.4082(9) 0.4972(4) 0.102(5) Uani 1 1 d GU . . H313 H 0.1571 0.4293 0.4399 0.122 Uiso 1 1 calc R . . C313 C 0.1479(6) 0.3107(8) 0.5435(6) 0.100(5) Uani 1 1 d GU . . H314 H 0.1567 0.2651 0.5180 0.120 Uiso 1 1 calc R . . C314 C 0.1348(6) 0.2798(6) 0.6273(6) 0.087(4) Uani 1 1 d GU . . H315 H 0.1346 0.2131 0.6589 0.105 Uiso 1 1 calc R . . C315 C 0.1219(6) 0.3464(7) 0.6646(4) 0.065(3) Uani 1 1 d GU . . C316 C 0.0942(7) 0.6173(7) 0.8745(6) 0.043(2) Uani 1 1 d . . . H30A H 0.1321 0.5812 0.9250 0.065 Uiso 1 1 calc R . . H30B H 0.0226 0.6427 0.8870 0.065 Uiso 1 1 calc R . . H30C H 0.1076 0.6775 0.8382 0.065 Uiso 1 1 calc R . . C400 C 0.8677(8) 0.2009(9) 0.9747(8) 0.058(3) Uani 1 1 d . . . C401 C 0.8629(9) 0.2323(10) 1.0336(8) 0.070(4) Uani 1 1 d . . . H401 H 0.8559 0.3017 1.0183 0.083 Uiso 1 1 calc R . . C402 C 0.8674(10) 0.1710(13) 1.1147(10) 0.090(5) Uani 1 1 d . . . H402 H 0.8643 0.1999 1.1523 0.108 Uiso 1 1 calc R . . C403 C 0.8758(10) 0.0740(14) 1.1438(7) 0.084(5) Uani 1 1 d . . . H403 H 0.8800 0.0337 1.2006 0.101 Uiso 1 1 calc R . . C404 C 0.8783(8) 0.0337(9) 1.0899(7) 0.067(4) Uani 1 1 d . . . H404 H 0.8833 -0.0356 1.1093 0.080 Uiso 1 1 calc R . . C405 C 0.8735(7) 0.0945(9) 1.0040(7) 0.059(3) Uani 1 1 d . . . C406 C 0.8722(7) 0.0465(8) 0.9521(6) 0.047(3) Uani 1 1 d . . . H406 H 0.8725 -0.0210 0.9771 0.057 Uiso 1 1 calc R . . C407 C 0.8600(8) 0.0467(8) 0.8211(6) 0.045(3) Uani 1 1 d . . . H407 H 0.7890 0.0880 0.8024 0.054 Uiso 1 1 calc R . . C408 C 0.9237(7) 0.0686(7) 0.7476(6) 0.048(3) Uani 1 1 d . . . H40D H 0.9953 0.0239 0.7622 0.058 Uiso 1 1 calc R . . H40E H 0.9096 0.0530 0.7053 0.058 Uiso 1 1 calc R . . C409 C 0.8967(8) 0.2347(8) 0.6432(7) 0.053(3) Uani 1 1 d . . . H410 H 0.9072 0.2022 0.6062 0.063 Uiso 1 1 calc R . . C410 C 0.8771(6) 0.3486(5) 0.6073(5) 0.0839(19) Uani 1 1 d G . . C411 C 0.8647(6) 0.4011(6) 0.5235(5) 0.0839(19) Uani 1 1 d G . . H412 H 0.8669 0.3653 0.4915 0.101 Uiso 1 1 calc R . . C412 C 0.8491(6) 0.5059(6) 0.4865(4) 0.0839(19) Uani 1 1 d G . . H413 H 0.8406 0.5418 0.4292 0.101 Uiso 1 1 calc R . . C413 C 0.8459(6) 0.5583(5) 0.5333(5) 0.0839(19) Uani 1 1 d G . . H414 H 0.8352 0.6299 0.5080 0.101 Uiso 1 1 calc R . . C414 C 0.8583(6) 0.5058(6) 0.6170(5) 0.0839(19) Uani 1 1 d G . . H415 H 0.8561 0.5416 0.6490 0.101 Uiso 1 1 calc R . . C415 C 0.8739(6) 0.4010(7) 0.6540(4) 0.0839(19) Uani 1 1 d G . . C416 C 0.8813(9) -0.0725(8) 0.8664(7) 0.061(3) Uani 1 1 d . . . H40A H 0.8351 -0.0794 0.9123 0.091 Uiso 1 1 calc R . . H40B H 0.9502 -0.1152 0.8864 0.091 Uiso 1 1 calc R . . H40C H 0.8719 -0.0972 0.8287 0.091 Uiso 1 1 calc R . . N100 N 0.4098(5) 0.2940(5) 0.3763(5) 0.0355(18) Uani 1 1 d . . . N101 N 0.3680(6) 0.3746(6) 0.2227(5) 0.043(2) Uani 1 1 d . . . N200 N 0.5832(5) 0.7426(6) 0.3707(4) 0.0374(19) Uani 1 1 d . . . N201 N 0.6138(7) 0.8212(7) 0.2165(5) 0.060(3) Uani 1 1 d . . . N300 N 0.1098(5) 0.4459(6) 0.8840(5) 0.0380(19) Uani 1 1 d . A . N301 N 0.0986(7) 0.5037(8) 0.7287(5) 0.058(2) Uani 1 1 d . A . N400 N 0.8707(5) 0.0897(6) 0.8735(5) 0.042(2) Uani 1 1 d . . . N401 N 0.9005(6) 0.1776(7) 0.7183(5) 0.050(2) Uani 1 1 d . . . O1 O 0.0982(4) -0.2060(4) 0.9847(4) 0.0355(14) Uani 1 1 d . . . O2 O 0.2564(4) -0.3299(4) 1.0798(3) 0.0336(14) Uani 1 1 d . . . O3 O 0.1921(5) -0.2081(4) 0.8738(3) 0.0381(15) Uani 1 1 d . . . O4 O 0.3559(4) -0.3450(5) 0.9723(4) 0.0375(16) Uani 1 1 d . . . O5 O 0.3634(5) -0.1409(5) 0.8314(4) 0.0378(15) Uani 1 1 d . . . O6 O 0.5090(5) -0.3376(5) 0.8418(4) 0.0435(17) Uani 1 1 d . . . O7 O 0.4816(5) -0.1017(4) 0.8414(3) 0.0377(15) Uani 1 1 d . . . O8 O 0.6210(5) -0.2890(5) 0.8500(4) 0.0399(16) Uani 1 1 d . . . O9 O 0.6126(5) -0.2236(5) 0.9741(3) 0.0376(16) Uani 1 1 d . . . O10 O 0.7717(4) -0.2524(4) 0.8801(3) 0.0365(15) Uani 1 1 d . . . O11 O 0.7051(4) -0.3367(4) 1.0850(3) 0.0341(14) Uani 1 1 d . . . O12 O 0.8706(4) -0.3757(5) 0.9867(4) 0.0408(16) Uani 1 1 d . . . O13 O 0.8593(5) -0.2971(5) 1.1273(5) 0.059(2) Uani 1 1 d . . . O14 O 1.0189(4) -0.4752(4) 1.1124(3) 0.0376(15) Uani 1 1 d . . . O15 O 0.9674(4) -0.2351(4) 1.1176(4) 0.0420(16) Uani 1 1 d . . . O16 O 1.1183(5) -0.4042(4) 1.1013(3) 0.0379(16) Uani 1 1 d . . . O17 O 0.6476(5) -0.1084(5) 0.7370(3) 0.0404(16) Uani 1 1 d . . . O18 O 0.6241(5) -0.0384(5) 0.8513(3) 0.0377(16) Uani 1 1 d . . . O19 O 0.6362(4) 0.0449(4) 0.6399(3) 0.0292(14) Uani 1 1 d . . . O20 O 0.6294(5) 0.1092(5) 0.7593(3) 0.0386(16) Uani 1 1 d . . . O21 O 0.4680(5) 0.2943(5) 0.6225(4) 0.0461(17) Uani 1 1 d . . . O22 O 0.6197(5) 0.3276(5) 0.6426(4) 0.0434(17) Uani 1 1 d . . . O23 O 0.3636(5) 0.4575(5) 0.6124(4) 0.0481(18) Uani 1 1 d . . . O24 O 0.5091(4) 0.4941(4) 0.6264(4) 0.0369(14) Uani 1 1 d . . . O25 O 0.2191(4) 0.6685(5) 0.5854(4) 0.0382(15) Uani 1 1 d . . . O26 O 0.3782(5) 0.6403(5) 0.4914(4) 0.0446(17) Uani 1 1 d . . . O27 O 0.1197(5) 0.7622(5) 0.4775(4) 0.0436(17) Uani 1 1 d . . . O28 O 0.2848(5) 0.7417(5) 0.3794(4) 0.0415(16) Uani 1 1 d . . . O29 O 0.3644(4) 0.7061(4) 0.6177(3) 0.0337(14) Uani 1 1 d . . . O30 O 0.3428(5) 0.5427(5) 0.7287(4) 0.0383(15) Uani 1 1 d . . . O31 O 0.3461(6) 0.7724(5) 0.7095(3) 0.0509(19) Uani 1 1 d . . . O32 O 0.3414(5) 0.5931(5) 0.8272(4) 0.0404(16) Uani 1 1 d . . . O33 O 0.6184(5) 0.2625(5) 0.4950(4) 0.0390(16) Uani 1 1 d . . . O34 O 0.7809(4) 0.1445(4) 0.5928(3) 0.0343(14) Uani 1 1 d . . . O35 O 0.7202(4) 0.2702(4) 0.3870(3) 0.0327(14) Uani 1 1 d . . . O36 O 0.8768(4) 0.1507(4) 0.4825(3) 0.0333(15) Uani 1 1 d . . . O37 O 0.8457(5) 0.2797(4) 0.2442(3) 0.0369(16) Uani 1 1 d . . . O38 O 0.8723(4) 0.3379(4) 0.3503(3) 0.0327(14) Uani 1 1 d . . . O39 O 0.8534(4) 0.4220(4) 0.1412(3) 0.0351(15) Uani 1 1 d . . . O40 O 0.8638(5) 0.4892(5) 0.2516(4) 0.0408(16) Uani 1 1 d . . . O41 O 0.8643(4) 0.0823(4) 0.3647(4) 0.0347(15) Uani 1 1 d . . . O42 O 1.0092(4) 0.1297(4) 0.3511(3) 0.0329(14) Uani 1 1 d . . . O43 O 0.9677(4) -0.0691(5) 0.3515(4) 0.0406(15) Uani 1 1 d . . . O44 O 1.1201(5) -0.0250(5) 0.3437(4) 0.0419(16) Uani 1 1 d . . . O45 O 1.1291(5) -0.2997(5) 0.3252(4) 0.0428(17) Uani 1 1 d . . . O46 O 1.1224(5) -0.1113(5) 0.2149(4) 0.0416(15) Uani 1 1 d . . . O47 O 1.1285(5) -0.3421(4) 0.2238(4) 0.0393(16) Uani 1 1 d . . . O48 O 1.1067(4) -0.1554(4) 0.1163(4) 0.0349(15) Uani 1 1 d . . . O100 O 0.3982(5) 0.1125(5) 0.3987(4) 0.0408(16) Uani 1 1 d . . . O101 O 0.3746(4) 0.1862(4) 0.2324(3) 0.0364(15) Uani 1 1 d . . . O200 O 0.6017(6) 0.8981(5) 0.3920(4) 0.0547(19) Uani 1 1 d . . . O201 O 0.6106(5) 0.9967(5) 0.2262(4) 0.0412(16) Uani 1 1 d . . . O300 O 0.1208(7) 0.2506(5) 0.9118(5) 0.074(3) Uani 1 1 d . A . O301 O 0.1097(5) 0.3108(5) 0.7473(4) 0.0468(18) Uani 1 1 d . A . O400 O 0.8566(6) 0.2604(6) 0.8993(5) 0.061(2) Uani 1 1 d . . . O401 O 0.8832(5) 0.3565(5) 0.7346(4) 0.0451(17) Uani 1 1 d . . . Cr1 Cr 0.11159(10) -0.27585(11) 1.10410(8) 0.0335(4) Uani 1 1 d . . . Cr2 Cr 0.62704(11) -0.16870(11) 0.85502(8) 0.0352(4) Uani 1 1 d . . . Cr3 Cr 0.36262(11) 0.58633(11) 0.61037(9) 0.0357(4) Uani 1 1 d . . . Cr4 Cr 0.86340(11) 0.21017(10) 0.36259(8) 0.0324(4) Uani 1 1 d . . . Mn1 Mn 0.34800(11) -0.27729(11) 0.84059(8) 0.0405(4) Uani 1 1 d . . . Mn2 Mn 0.86162(10) -0.43584(10) 1.11939(8) 0.0365(3) Uani 1 1 d . . . Mn3 Mn 0.62620(10) 0.19190(10) 0.62764(8) 0.0345(3) Uani 1 1 d . . . Mn4 Mn 1.12832(11) -0.16857(11) 0.34396(9) 0.0415(4) Uani 1 1 d . . . Mn5 Mn 0.38764(10) 0.23427(10) 0.30859(8) 0.0323(3) Uani 1 1 d . . . Mn6 Mn 0.60138(10) 0.87181(11) 0.30235(9) 0.0393(4) Uani 1 1 d . . . Mn7 Mn 0.10816(10) 0.37091(11) 0.81916(9) 0.0392(4) Uani 1 1 d . . . Mn8 Mn 0.87892(11) 0.22674(11) 0.80817(9) 0.0420(4) Uani 1 1 d . . . Cl1 Cl 0.8990(3) 0.8650(3) 0.6683(3) 0.0454(12) Uani 0.50 1 d P . . Cl2 Cl 1.0956(4) 0.8623(3) 0.6733(3) 0.0453(13) Uani 0.50 1 d P . . C1D C 0.9949(14) 0.8892(14) 0.6109(10) 0.041(4) Uiso 0.50 1 d P . . H1D1 H 0.9675 0.9642 0.5726 0.049 Uiso 0.50 1 calc PR . . H1D2 H 1.0249 0.8444 0.5783 0.049 Uiso 0.50 1 calc PR . . Cl3 Cl 0.3852(3) -0.2716(4) 1.1911(2) 0.0379(10) Uani 0.50 1 d PD . . Cl4 Cl 0.3386(8) -0.1254(7) 1.0271(5) 0.157(6) Uani 0.50 1 d PD . . C2D C 0.4188(19) -0.2539(16) 1.0916(9) 0.087(8) Uiso 0.50 1 d PD . . H2D1 H 0.4148 -0.3073 1.0784 0.105 Uiso 0.50 1 calc PR . . H2D2 H 0.4886 -0.2639 1.0832 0.105 Uiso 0.50 1 calc PR . . Cl5 Cl 0.5888(4) 0.4900(5) 0.1816(3) 0.0616(15) Uani 0.50 1 d PD . . Cl6 Cl 0.5847(6) 0.4234(12) 0.0523(10) 0.213(8) Uani 0.50 1 d PD . . C3D C 0.649(2) 0.396(2) 0.1308(16) 0.118(11) Uiso 0.50 1 d PD . . H3D1 H 0.7152 0.3940 0.1105 0.141 Uiso 0.50 1 calc PR . . H3D2 H 0.6610 0.3247 0.1716 0.141 Uiso 0.50 1 calc PR . . O1M O 0.5541(4) 0.1565(5) 0.2816(4) 0.0414(16) Uani 1 1 d . . . C1M C 0.6352(8) 0.1243(9) 0.3311(8) 0.067(4) Uani 1 1 d . . . O2M O 0.2207(4) 0.2953(5) 0.3393(4) 0.0437(16) Uani 1 1 d . . . C2M C 0.1430(12) 0.3679(14) 0.2824(10) 0.121(7) Uani 1 1 d . . . O3M O 0.7690(7) 0.7780(7) 0.3205(10) 0.153(6) Uani 1 1 d D . . C3M C 0.8469(14) 0.797(2) 0.2884(10) 0.258(19) Uani 1 1 d D . . O4M O 0.4368(5) 0.9717(5) 0.2873(4) 0.0443(16) Uani 1 1 d . . . C4M C 0.3550(8) 0.9514(10) 0.3362(8) 0.067(4) Uani 1 1 d . . . O5M O 1.0458(5) 0.1528(6) 0.8183(5) 0.061(2) Uani 1 1 d . . . C5M C 1.1171(9) 0.0557(8) 0.8682(10) 0.085(5) Uani 1 1 d . . . O6M O 0.7088(5) 0.3127(5) 0.7783(4) 0.0551(19) Uani 1 1 d . . . C6M C 0.6436(9) 0.4032(10) 0.7967(8) 0.080(4) Uani 1 1 d . . . O7M O -0.0581(5) 0.4390(6) 0.8178(5) 0.066(2) Uani 1 1 d . A . C7M C -0.1408(11) 0.5011(12) 0.8511(10) 0.101(5) Uani 1 1 d . . . O8MA O 0.2797(10) 0.3252(9) 0.7850(7) 0.044(3) Uiso 0.50 1 d PD A 1 C8MA C 0.3461(15) 0.2139(11) 0.8047(13) 0.049(5) Uiso 0.50 1 d PD A 1 O8MB O 0.2775(12) 0.2655(12) 0.8403(9) 0.064(4) Uiso 0.50 1 d PD A 2 C8MB C 0.353(2) 0.263(3) 0.778(2) 0.120(13) Uiso 0.50 1 d PD A 2 O9M O 0.8460(12) 0.8266(12) 0.4265(8) 0.068(4) Uiso 0.50 1 d PD B 1 C9M C 0.8733(17) 0.7829(18) 0.5130(11) 0.061(6) Uiso 0.50 1 d PD B 1 O1W O 0.8915(15) 0.7406(15) 0.5842(11) 0.089(5) Uiso 0.50 1 d P C 2 O10M O 0.1460(9) 0.1547(8) 0.4186(6) 0.034(3) Uiso 0.50 1 d PD D 1 C10M C 0.1303(19) 0.0911(17) 0.4993(11) 0.066(6) Uiso 0.50 1 d PD D 1 O2W O 0.1131(16) 0.0615(15) 0.5811(11) 0.096(6) Uiso 0.50 1 d P E 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.036(5) 0.028(4) 0.032(5) -0.008(4) -0.006(4) -0.017(4) C2 0.044(6) 0.020(4) 0.030(5) -0.009(3) -0.002(4) -0.014(4) C3 0.048(6) 0.029(5) 0.021(4) -0.011(3) 0.004(4) -0.015(5) C4 0.040(6) 0.042(5) 0.024(4) -0.013(4) 0.006(4) -0.019(5) C5 0.033(5) 0.019(4) 0.042(5) -0.010(4) 0.000(4) -0.011(4) C6 0.030(5) 0.036(5) 0.036(5) -0.009(4) -0.001(4) -0.016(4) C7 0.032(5) 0.027(5) 0.053(6) -0.013(4) 0.006(4) -0.016(4) C8 0.025(5) 0.026(4) 0.037(5) -0.002(4) -0.004(4) -0.013(4) C9 0.029(5) 0.040(5) 0.033(5) -0.013(4) 0.004(4) -0.022(4) C10 0.029(5) 0.031(5) 0.039(5) -0.022(4) 0.005(4) -0.018(4) C11 0.026(5) 0.050(6) 0.060(6) -0.040(5) 0.017(4) -0.021(5) C12 0.032(5) 0.036(5) 0.042(5) -0.016(4) -0.001(4) -0.015(5) C13 0.038(6) 0.036(5) 0.052(6) -0.025(5) 0.004(5) -0.016(5) C14 0.027(5) 0.039(5) 0.049(6) -0.029(5) 0.006(4) -0.013(4) C15 0.038(5) 0.040(5) 0.035(5) -0.023(4) 0.009(4) -0.021(4) C16 0.029(5) 0.042(5) 0.043(6) -0.017(4) 0.002(4) -0.021(4) C17 0.022(5) 0.026(4) 0.043(5) -0.011(4) -0.006(4) -0.009(4) C18 0.026(5) 0.024(4) 0.034(5) -0.004(4) -0.004(4) -0.015(4) C19 0.030(5) 0.031(5) 0.025(5) -0.009(4) -0.004(4) -0.009(4) C20 0.023(5) 0.025(4) 0.038(5) -0.021(4) 0.008(4) -0.008(4) C21 0.025(5) 0.023(4) 0.038(5) -0.010(4) -0.002(4) -0.011(4) C22 0.035(5) 0.033(5) 0.038(5) -0.012(4) -0.001(4) -0.017(4) C23 0.032(5) 0.024(4) 0.043(5) -0.018(4) 0.005(4) -0.014(4) C24 0.029(5) 0.024(5) 0.051(6) -0.020(4) 0.003(4) -0.007(4) C100 0.032(5) 0.029(5) 0.042(6) -0.011(4) -0.006(4) -0.014(4) C101 0.065(7) 0.050(6) 0.044(6) -0.020(5) 0.005(5) -0.038(6) C102 0.065(8) 0.033(5) 0.049(6) 0.003(5) -0.010(5) -0.023(5) C103 0.068(8) 0.051(6) 0.034(5) -0.005(5) -0.017(5) -0.033(6) C104 0.056(7) 0.056(6) 0.035(5) -0.007(5) -0.012(5) -0.035(5) C105 0.040(6) 0.038(5) 0.044(5) -0.012(4) -0.003(4) -0.023(5) C106 0.039(5) 0.025(4) 0.037(5) -0.016(4) -0.005(4) -0.013(4) C107 0.048(6) 0.039(5) 0.042(5) -0.009(4) 0.005(5) -0.029(5) C108 0.043(6) 0.024(4) 0.048(6) 0.004(4) -0.016(5) -0.017(4) C109 0.034(5) 0.034(5) 0.034(5) -0.005(4) -0.002(4) -0.005(4) C110 0.031(6) 0.064(7) 0.037(5) -0.025(5) -0.009(4) -0.007(5) C111 0.035(6) 0.060(7) 0.040(6) -0.002(5) -0.004(5) -0.003(5) C112 0.046(7) 0.066(7) 0.047(6) -0.030(6) -0.012(5) 0.008(6) C113 0.035(6) 0.076(8) 0.063(8) -0.037(7) 0.003(5) -0.020(6) C114 0.025(5) 0.059(6) 0.058(7) -0.032(5) -0.004(5) -0.011(5) C115 0.028(5) 0.070(7) 0.026(5) -0.017(5) -0.005(4) -0.015(5) C116 0.059(7) 0.033(5) 0.061(6) -0.012(5) -0.012(5) -0.019(5) C200 0.026(5) 0.043(6) 0.062(7) -0.035(5) -0.010(5) 0.001(5) C201 0.057(7) 0.035(5) 0.069(8) -0.025(5) -0.024(6) -0.010(5) C202 0.065(8) 0.107(11) 0.084(10) -0.081(9) -0.008(7) -0.011(8) C203 0.057(7) 0.078(8) 0.067(7) -0.054(7) 0.013(6) -0.030(7) C204 0.041(6) 0.093(9) 0.066(7) -0.052(7) 0.023(6) -0.029(6) C205 0.025(5) 0.063(6) 0.057(6) -0.044(5) 0.013(4) -0.020(5) C206 0.040(6) 0.041(5) 0.054(6) -0.028(5) 0.011(5) -0.017(5) C207 0.037(6) 0.059(6) 0.066(6) -0.045(5) 0.011(5) -0.026(5) C208 0.074(9) 0.079(8) 0.082(8) -0.061(7) 0.024(7) -0.038(7) C209 0.095(10) 0.083(9) 0.073(8) -0.063(7) 0.051(8) -0.057(8) C210 0.054(7) 0.063(7) 0.042(6) -0.033(5) 0.010(5) -0.016(6) C211 0.046(7) 0.079(9) 0.056(7) -0.031(6) 0.000(6) -0.006(6) C212 0.062(8) 0.060(8) 0.049(6) -0.024(6) -0.001(6) -0.012(6) C213 0.044(7) 0.047(7) 0.078(9) 0.007(6) -0.013(6) 0.000(6) C214 0.033(6) 0.047(6) 0.044(6) -0.010(5) -0.003(4) -0.013(5) C215 0.023(5) 0.074(7) 0.042(6) -0.027(5) 0.003(4) -0.020(5) C216 0.067(8) 0.070(8) 0.087(8) -0.044(7) 0.032(7) -0.042(7) C300 0.058(7) 0.024(5) 0.062(7) -0.015(5) -0.010(5) -0.017(5) C301 0.114(10) 0.033(5) 0.082(8) -0.016(6) -0.018(7) -0.039(6) C302 0.094(10) 0.032(6) 0.085(9) -0.003(6) 0.009(7) -0.036(6) C303 0.048(6) 0.042(6) 0.061(7) -0.012(5) 0.003(5) -0.022(5) C304 0.034(5) 0.038(5) 0.060(6) -0.022(5) 0.013(5) -0.017(5) C305 0.028(5) 0.035(5) 0.060(6) -0.024(5) 0.006(4) -0.011(4) C306 0.020(4) 0.025(4) 0.054(6) -0.022(4) 0.008(4) -0.006(4) C307 0.048(6) 0.038(5) 0.050(6) -0.019(5) 0.012(5) -0.025(5) C308 0.087(8) 0.045(6) 0.052(6) -0.026(5) 0.019(6) -0.049(6) C309 0.078(9) 0.110(10) 0.051(7) -0.037(7) 0.019(6) -0.068(8) C310 0.054(7) 0.116(10) 0.067(8) -0.053(7) 0.019(6) -0.064(7) C311 0.097(11) 0.181(14) 0.080(9) -0.058(9) 0.038(8) -0.108(11) C312 0.088(10) 0.207(16) 0.107(10) -0.125(11) 0.061(8) -0.104(11) C313 0.050(7) 0.179(15) 0.140(12) -0.136(12) 0.033(8) -0.051(9) C314 0.048(7) 0.145(12) 0.113(10) -0.106(9) 0.026(7) -0.037(8) C315 0.037(6) 0.114(10) 0.096(9) -0.082(8) 0.026(6) -0.047(7) C316 0.049(6) 0.035(5) 0.057(6) -0.019(5) 0.014(5) -0.032(5) C400 0.052(7) 0.050(7) 0.079(8) -0.045(7) -0.021(6) -0.001(6) C401 0.076(9) 0.057(7) 0.079(9) -0.038(7) -0.027(7) -0.011(7) C402 0.075(9) 0.090(11) 0.118(13) -0.083(11) -0.034(9) 0.004(9) C403 0.063(9) 0.132(14) 0.044(7) -0.049(8) -0.015(6) -0.016(9) C404 0.045(7) 0.055(7) 0.069(8) -0.024(6) -0.015(6) 0.006(6) C405 0.031(6) 0.069(8) 0.062(7) -0.031(6) -0.020(5) 0.002(5) C406 0.033(5) 0.055(6) 0.050(6) -0.024(5) -0.010(5) -0.010(5) C407 0.041(6) 0.042(5) 0.061(6) -0.035(5) -0.005(5) -0.010(5) C408 0.050(6) 0.038(5) 0.068(7) -0.030(5) -0.027(5) -0.008(5) C409 0.042(6) 0.058(7) 0.071(8) -0.022(6) -0.022(5) -0.026(5) C410 0.053(3) 0.075(4) 0.099(4) 0.008(3) -0.036(3) -0.033(3) C411 0.053(3) 0.075(4) 0.099(4) 0.008(3) -0.036(3) -0.033(3) C412 0.053(3) 0.075(4) 0.099(4) 0.008(3) -0.036(3) -0.033(3) C413 0.053(3) 0.075(4) 0.099(4) 0.008(3) -0.036(3) -0.033(3) C414 0.053(3) 0.075(4) 0.099(4) 0.008(3) -0.036(3) -0.033(3) C415 0.053(3) 0.075(4) 0.099(4) 0.008(3) -0.036(3) -0.033(3) C416 0.065(8) 0.050(6) 0.079(8) -0.016(6) -0.028(6) -0.031(6) N100 0.025(4) 0.024(4) 0.057(5) -0.013(3) -0.003(3) -0.012(3) N101 0.032(4) 0.026(4) 0.058(6) -0.006(4) -0.009(4) -0.009(3) N200 0.032(4) 0.052(5) 0.044(5) -0.034(4) 0.005(4) -0.019(4) N201 0.080(7) 0.062(6) 0.058(6) -0.046(5) 0.038(5) -0.041(5) N300 0.036(4) 0.038(4) 0.055(5) -0.026(4) 0.012(4) -0.025(4) N301 0.073(7) 0.087(7) 0.050(5) -0.030(5) 0.006(5) -0.060(6) N400 0.026(4) 0.044(5) 0.064(6) -0.027(4) -0.007(4) -0.014(4) N401 0.051(5) 0.055(5) 0.054(5) -0.022(4) -0.015(4) -0.025(5) O1 0.025(3) 0.029(3) 0.053(4) -0.013(3) -0.005(3) -0.012(3) O2 0.027(3) 0.035(3) 0.039(3) -0.015(3) -0.003(3) -0.012(3) O3 0.043(4) 0.033(3) 0.032(3) -0.004(3) -0.007(3) -0.017(3) O4 0.021(3) 0.044(4) 0.042(4) -0.018(3) 0.005(3) -0.012(3) O5 0.032(4) 0.047(4) 0.042(4) -0.025(3) -0.001(3) -0.016(3) O6 0.051(4) 0.037(3) 0.059(4) -0.027(3) 0.015(3) -0.030(3) O7 0.043(4) 0.031(3) 0.044(4) -0.019(3) -0.004(3) -0.014(3) O8 0.037(4) 0.028(3) 0.049(4) -0.014(3) 0.011(3) -0.015(3) O9 0.033(4) 0.041(4) 0.034(3) -0.014(3) 0.008(3) -0.016(3) O10 0.036(4) 0.038(3) 0.032(3) -0.012(3) 0.010(3) -0.019(3) O11 0.034(3) 0.038(3) 0.022(3) -0.006(3) -0.002(3) -0.014(3) O12 0.021(3) 0.036(3) 0.048(4) -0.014(3) 0.002(3) -0.003(3) O13 0.035(4) 0.035(4) 0.106(6) -0.032(4) 0.010(4) -0.015(3) O14 0.029(3) 0.026(3) 0.052(4) -0.010(3) -0.010(3) -0.009(3) O15 0.031(4) 0.027(3) 0.068(4) -0.025(3) 0.011(3) -0.012(3) O16 0.031(4) 0.033(3) 0.046(4) -0.016(3) 0.004(3) -0.012(3) O17 0.059(4) 0.039(4) 0.037(3) -0.024(3) 0.004(3) -0.026(3) O18 0.055(4) 0.040(3) 0.024(3) -0.013(3) 0.005(3) -0.026(3) O19 0.031(3) 0.026(3) 0.036(3) -0.018(3) 0.006(3) -0.014(3) O20 0.049(4) 0.049(4) 0.043(4) -0.030(3) 0.014(3) -0.035(3) O21 0.028(4) 0.051(4) 0.078(5) -0.045(4) 0.007(3) -0.017(3) O22 0.029(4) 0.042(4) 0.068(4) -0.025(3) 0.002(3) -0.020(3) O23 0.019(3) 0.048(4) 0.091(5) -0.045(4) 0.004(3) -0.012(3) O24 0.025(3) 0.029(3) 0.060(4) -0.019(3) -0.009(3) -0.009(3) O25 0.028(3) 0.044(4) 0.050(4) -0.034(3) 0.008(3) -0.011(3) O26 0.028(4) 0.062(4) 0.057(4) -0.036(4) 0.004(3) -0.020(3) O27 0.026(4) 0.047(4) 0.055(4) -0.022(3) -0.007(3) -0.009(3) O28 0.034(4) 0.045(4) 0.046(4) -0.023(3) 0.003(3) -0.013(3) O29 0.038(4) 0.038(3) 0.032(3) -0.015(3) -0.002(3) -0.020(3) O30 0.040(4) 0.042(4) 0.048(4) -0.017(3) 0.002(3) -0.030(3) O31 0.090(6) 0.047(4) 0.034(3) -0.015(3) 0.006(4) -0.046(4) O32 0.055(4) 0.041(3) 0.034(4) -0.011(3) -0.001(3) -0.031(3) O33 0.026(4) 0.030(3) 0.051(4) -0.006(3) -0.001(3) -0.012(3) O34 0.031(3) 0.041(3) 0.029(3) -0.010(3) 0.002(3) -0.018(3) O35 0.035(3) 0.029(3) 0.026(3) -0.002(2) -0.003(3) -0.015(3) O36 0.028(4) 0.029(3) 0.033(3) -0.006(3) 0.000(3) -0.010(3) O37 0.061(4) 0.031(3) 0.031(3) -0.010(3) 0.006(3) -0.034(3) O38 0.036(4) 0.027(3) 0.036(3) -0.015(3) -0.006(3) -0.011(3) O39 0.032(3) 0.028(3) 0.041(4) -0.009(3) 0.000(3) -0.013(3) O40 0.043(4) 0.033(4) 0.050(4) -0.016(3) -0.002(3) -0.019(3) O41 0.025(3) 0.025(3) 0.053(4) -0.011(3) -0.001(3) -0.013(3) O42 0.027(3) 0.034(3) 0.046(3) -0.020(3) 0.006(3) -0.017(3) O43 0.028(3) 0.034(3) 0.058(4) -0.013(3) -0.012(3) -0.012(3) O44 0.026(4) 0.052(4) 0.060(4) -0.028(3) 0.002(3) -0.021(3) O45 0.053(4) 0.037(4) 0.049(4) -0.020(3) -0.003(3) -0.023(3) O46 0.049(4) 0.034(3) 0.051(4) -0.017(3) -0.009(3) -0.021(3) O47 0.040(4) 0.031(3) 0.048(4) -0.025(3) 0.015(3) -0.014(3) O48 0.033(4) 0.029(3) 0.042(4) -0.013(3) -0.001(3) -0.013(3) O100 0.047(4) 0.034(3) 0.049(4) -0.019(3) 0.003(3) -0.021(3) O101 0.033(3) 0.033(3) 0.037(3) -0.010(3) -0.007(3) -0.011(3) O200 0.067(5) 0.039(4) 0.062(5) -0.019(4) -0.033(4) -0.015(4) O201 0.040(4) 0.049(4) 0.046(4) -0.033(3) 0.014(3) -0.022(3) O300 0.106(7) 0.028(4) 0.087(6) -0.019(4) -0.025(5) -0.021(4) O301 0.029(3) 0.064(4) 0.072(5) -0.055(4) 0.007(3) -0.016(3) O400 0.081(6) 0.047(4) 0.074(5) -0.037(4) -0.013(4) -0.025(4) O401 0.029(4) 0.033(3) 0.076(5) -0.025(3) -0.004(3) -0.011(3) Cr1 0.0275(8) 0.0303(7) 0.0453(8) -0.0194(7) 0.0051(7) -0.0125(7) Cr2 0.0403(9) 0.0340(8) 0.0326(8) -0.0125(6) 0.0006(7) -0.0179(7) Cr3 0.0274(8) 0.0382(8) 0.0496(9) -0.0253(7) 0.0006(7) -0.0135(7) Cr4 0.0329(8) 0.0309(8) 0.0363(8) -0.0124(6) 0.0025(6) -0.0176(7) Mn1 0.0510(10) 0.0460(8) 0.0387(8) -0.0212(7) 0.0086(7) -0.0310(8) Mn2 0.0322(8) 0.0283(7) 0.0446(8) -0.0069(6) -0.0035(6) -0.0151(6) Mn3 0.0306(8) 0.0360(8) 0.0404(8) -0.0175(6) 0.0053(6) -0.0169(7) Mn4 0.0379(9) 0.0336(7) 0.0566(9) -0.0210(7) -0.0085(7) -0.0121(7) Mn5 0.0269(7) 0.0266(7) 0.0395(7) -0.0094(6) -0.0055(6) -0.0098(6) Mn6 0.0313(8) 0.0462(8) 0.0550(9) -0.0348(7) 0.0068(7) -0.0174(7) Mn7 0.0323(8) 0.0398(8) 0.0590(9) -0.0313(7) 0.0062(7) -0.0178(7) Mn8 0.0342(8) 0.0327(7) 0.0650(10) -0.0249(7) -0.0128(7) -0.0091(7) Cl1 0.029(2) 0.021(2) 0.081(3) -0.030(2) -0.016(2) 0.0076(19) Cl2 0.041(3) 0.023(2) 0.064(3) -0.027(2) 0.022(2) -0.007(2) Cl3 0.031(2) 0.057(3) 0.027(2) -0.0133(19) -0.0061(18) -0.021(2) Cl4 0.127(8) 0.115(7) 0.076(5) 0.000(4) 0.027(5) 0.016(6) Cl5 0.048(3) 0.083(4) 0.069(3) -0.021(3) 0.023(3) -0.056(3) Cl6 0.046(5) 0.282(16) 0.329(17) -0.238(15) -0.056(7) 0.038(7) O1M 0.023(3) 0.043(4) 0.058(4) -0.023(3) -0.008(3) -0.008(3) C1M 0.025(5) 0.062(7) 0.125(10) -0.059(7) -0.021(6) 0.001(5) O2M 0.025(3) 0.050(4) 0.054(4) -0.022(3) -0.002(3) -0.012(3) C2M 0.072(11) 0.114(13) 0.109(12) 0.005(10) -0.032(9) -0.020(10) O3M 0.029(5) 0.047(5) 0.353(18) -0.056(8) -0.012(8) -0.008(4) C3M 0.083(15) 0.40(4) 0.064(11) 0.038(16) 0.016(10) -0.058(19) O4M 0.038(4) 0.049(4) 0.054(4) -0.025(3) 0.000(3) -0.021(3) C4M 0.032(6) 0.079(8) 0.119(10) -0.067(8) 0.026(6) -0.033(6) O5M 0.037(4) 0.054(4) 0.095(5) -0.033(4) -0.026(4) -0.007(4) C5M 0.051(8) 0.027(6) 0.170(13) -0.038(7) -0.055(8) 0.009(6) O6M 0.043(4) 0.045(4) 0.076(5) -0.023(3) -0.013(4) -0.014(4) C6M 0.053(8) 0.065(8) 0.086(9) -0.033(7) -0.029(6) 0.015(7) O7M 0.027(4) 0.061(4) 0.130(7) -0.061(5) 0.021(4) -0.022(4) C7M 0.069(10) 0.099(11) 0.170(15) -0.103(11) 0.048(10) -0.039(9) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O3 1.246(9) . ? C1 O1 1.254(10) . ? C1 C2 1.544(12) . ? C2 O4 1.243(10) . ? C2 O2 1.266(9) . ? C3 O5 1.219(11) . ? C3 O7 1.274(11) . ? C3 C4 1.557(11) . ? C4 O6 1.241(11) . ? C4 O8 1.262(11) . ? C5 O9 1.231(10) . ? C5 O11 1.245(10) . ? C5 C6 1.603(11) . ? C6 O12 1.224(11) . ? C6 O10 1.245(10) . ? C7 O15 1.236(11) . ? C7 O13 1.269(12) . ? C7 C8 1.542(11) . ? C8 O14 1.219(10) . ? C8 O16 1.275(10) . ? C9 O19 1.235(9) . ? C9 O17 1.280(10) . ? C9 C10 1.529(11) . ? C10 O20 1.238(10) . ? C10 O18 1.255(10) . ? C11 O23 1.230(10) . ? C11 O21 1.242(10) . ? C11 C12 1.557(13) . ? C12 O24 1.252(10) . ? C12 O22 1.252(10) . ? C13 O27 1.216(12) . ? C13 O25 1.273(11) . ? C13 C14 1.557(11) . ? C14 O28 1.236(10) . ? C14 O26 1.264(11) . ? C15 O31 1.233(10) . ? C15 O29 1.267(10) . ? C15 C16 1.518(12) . ? C16 O32 1.240(10) . ? C16 O30 1.278(11) . ? C17 O33 1.232(10) . ? C17 O35 1.257(9) . ? C17 C18 1.544(11) . ? C18 O34 1.240(9) . ? C18 O36 1.263(9) . ? C19 O39 1.237(9) . ? C19 O37 1.290(10) . ? C19 C20 1.512(12) . ? C20 O40 1.223(10) . ? C20 O38 1.283(10) . ? C21 O43 1.228(10) . ? C21 O41 1.255(9) . ? C21 C22 1.506(12) . ? C22 O44 1.229(10) . ? C22 O42 1.265(10) . ? C23 O45 1.230(10) . ? C23 O47 1.273(10) . ? C23 C24 1.526(11) . ? C24 O46 1.256(11) . ? C24 O48 1.277(11) . ? C100 O100 1.306(10) . ? C100 C105 1.406(13) . ? C100 C101 1.420(13) . ? C101 C102 1.329(13) . ? C101 H101 0.9500 . ? C102 C103 1.377(15) . ? C102 H102 0.9500 . ? C103 C104 1.402(14) . ? C103 H103 0.9500 . ? C104 C105 1.408(12) . ? C104 H104 0.9500 . ? C105 C106 1.403(12) . ? C106 N100 1.276(10) . ? C106 H106 0.9500 . ? C107 C108 1.480(13) . ? C107 N100 1.504(11) . ? C107 C116 1.538(13) . ? C107 H107 1.0000 . ? C108 N101 1.464(12) . ? C108 H10A 0.9900 . ? C108 H10B 0.9900 . ? C109 N101 1.278(11) . ? C109 C110 1.413(14) . ? C109 H110 0.9500 . ? C110 C115 1.422(15) . ? C110 C111 1.424(13) . ? C111 C112 1.420(17) . ? C111 H112 0.9500 . ? C112 C113 1.382(17) . ? C112 H113 0.9500 . ? C113 C114 1.368(14) . ? C113 H114 0.9500 . ? C114 C115 1.394(14) . ? C114 H115 0.9500 . ? C115 O101 1.372(10) . ? C116 H10C 0.9800 . ? C116 H10D 0.9800 . ? C116 H10E 0.9800 . ? C200 O200 1.286(12) . ? C200 C201 1.413(14) . ? C200 C205 1.429(14) . ? C201 C202 1.398(17) . ? C201 H201 0.9500 . ? C202 C203 1.321(18) . ? C202 H202 0.9500 . ? C203 C204 1.388(16) . ? C203 H203 0.9500 . ? C204 C205 1.426(14) . ? C204 H204 0.9500 . ? C205 C206 1.397(13) . ? C206 N200 1.261(11) . ? C206 H206 0.9500 . ? C207 C208 1.398(13) . ? C207 N200 1.502(12) . ? C207 C216 1.529(15) . ? C207 H207 1.0000 . ? C208 N201 1.521(14) . ? C208 H20D 0.9900 . ? C208 H20E 0.9900 . ? C209 N201 1.281(14) . ? C209 C210 1.430(16) . ? C209 H210 0.9500 . ? C210 C215 1.426(15) . ? C210 C211 1.442(15) . ? C211 C212 1.344(17) . ? C211 H212 0.9500 . ? C212 C213 1.437(18) . ? C212 H213 0.9500 . ? C213 C214 1.389(15) . ? C213 H214 0.9500 . ? C214 C215 1.441(15) . ? C214 H215 0.9500 . ? C215 O201 1.332(11) . ? C216 H20A 0.9800 . ? C216 H20B 0.9800 . ? C216 H20C 0.9800 . ? C300 O300 1.339(9) . ? C300 C301 1.3900 . ? C300 C305 1.3900 . ? C301 C302 1.3900 . ? C301 H301 0.9500 . ? C302 C303 1.3900 . ? C302 H302 0.9500 . ? C303 C304 1.3900 . ? C303 H303 0.9500 . ? C304 C305 1.3900 . ? C304 H304 0.9500 . ? C305 C306 1.454(9) . ? C306 N300 1.284(11) . ? C306 H306 0.9500 . ? C307 N300 1.478(11) . ? C307 C308 1.499(15) . ? C307 C316 1.502(12) . ? C307 H307 1.0000 . ? C308 N301 1.457(12) . ? C308 H30D 0.9900 . ? C308 H30E 0.9900 . ? C309 N301 1.342(12) . ? C309 C310 1.422(13) . ? C309 H310 0.9500 . ? C310 C311 1.3900 . ? C310 C315 1.3900 . ? C311 C312 1.3900 . ? C311 H99B 0.9500 . ? C312 C313 1.3900 . ? C312 H313 0.9500 . ? C313 C314 1.3900 . ? C313 H314 0.9500 . ? C314 C315 1.3900 . ? C314 H315 0.9500 . ? C315 O301 1.369(9) . ? C316 H30A 0.9800 . ? C316 H30B 0.9800 . ? C316 H30C 0.9800 . ? C400 O400 1.276(13) . ? C400 C401 1.333(15) . ? C400 C405 1.472(17) . ? C401 C402 1.367(19) . ? C401 H401 0.9500 . ? C402 C403 1.32(2) . ? C402 H402 0.9500 . ? C403 C404 1.359(17) . ? C403 H403 0.9500 . ? C404 C405 1.436(15) . ? C404 H404 0.9500 . ? C405 C406 1.443(15) . ? C406 N400 1.294(12) . ? C406 H406 0.9500 . ? C407 N400 1.451(12) . ? C407 C408 1.498(14) . ? C407 C416 1.567(14) . ? C407 H407 1.0000 . ? C408 N401 1.421(12) . ? C408 H40D 0.9900 . ? C408 H40E 0.9900 . ? C409 N401 1.266(13) . ? C409 C410 1.500(12) . ? C409 H410 0.9500 . ? C410 C411 1.3900 . ? C410 C415 1.3900 . ? C411 C412 1.3900 . ? C411 H412 0.9500 . ? C412 C413 1.3900 . ? C412 H413 0.9500 . ? C413 C414 1.3900 . ? C413 H414 0.9500 . ? C414 C415 1.3900 . ? C414 H415 0.9500 . ? C415 O401 1.331(9) . ? C416 H40A 0.9800 . ? C416 H40B 0.9800 . ? C416 H40C 0.9800 . ? N100 Mn5 1.991(8) . ? N101 Mn5 1.989(7) . ? N200 Mn6 1.985(8) . ? N201 Mn6 1.971(8) . ? N300 Mn7 1.996(8) . ? N301 Mn7 1.978(9) . ? N400 Mn8 2.005(8) . ? N401 Mn8 1.993(8) . ? O1 Cr1 1.973(6) . ? O2 Cr1 1.979(6) . ? O3 Mn1 2.165(6) . ? O4 Mn1 2.169(6) . ? O5 Mn1 2.185(7) . ? O6 Mn1 2.171(7) . ? O7 Cr2 1.965(6) . ? O8 Cr2 1.963(7) . ? O9 Cr2 1.967(6) . ? O10 Cr2 1.981(6) . ? O11 Mn2 2.175(6) . ? O12 Mn2 2.186(6) . ? O13 Mn2 2.212(7) . ? O14 Mn2 2.165(6) . ? O15 Cr1 1.970(6) 1_655 ? O16 Cr1 1.976(6) 1_655 ? O17 Cr2 1.968(6) . ? O18 Cr2 1.984(6) . ? O19 Mn3 2.138(6) . ? O20 Mn3 2.179(6) . ? O21 Mn3 2.154(6) . ? O22 Mn3 2.200(7) . ? O23 Cr3 1.987(7) . ? O24 Cr3 1.992(6) . ? O25 Cr3 1.965(6) . ? O26 Cr3 1.968(7) . ? O27 Mn4 2.202(7) 1_465 ? O28 Mn4 2.175(7) 1_465 ? O29 Cr3 1.942(6) . ? O30 Cr3 1.966(6) . ? O31 Mn1 2.172(6) 1_565 ? O32 Mn1 2.188(7) 1_565 ? O33 Mn3 2.185(6) . ? O34 Mn3 2.151(6) . ? O35 Cr4 1.959(6) . ? O36 Cr4 1.984(6) . ? O37 Cr4 1.962(6) . ? O38 Cr4 1.977(6) . ? O39 Mn2 2.142(6) 1_564 ? O40 Mn2 2.178(6) 1_564 ? O41 Cr4 1.971(6) . ? O42 Cr4 1.978(6) . ? O43 Mn4 2.194(6) . ? O44 Mn4 2.180(7) . ? O45 Mn4 2.207(6) . ? O46 Mn4 2.131(6) . ? O47 Cr1 1.981(6) 1_654 ? O48 Cr1 1.950(6) 1_654 ? O100 Mn5 1.864(6) . ? O101 Mn5 1.916(6) . ? O200 Mn6 1.846(7) . ? O201 Mn6 1.901(6) . ? O300 Mn7 1.866(8) . ? O301 Mn7 1.899(6) . ? O400 Mn8 1.864(7) . ? O401 Mn8 1.915(7) . ? Cr1 O48 1.950(6) 1_456 ? Cr1 O15 1.970(6) 1_455 ? Cr1 O16 1.976(6) 1_455 ? Cr1 O47 1.981(6) 1_456 ? Mn1 O31 2.172(6) 1_545 ? Mn1 O32 2.188(7) 1_545 ? Mn2 O39 2.142(6) 1_546 ? Mn2 O40 2.178(6) 1_546 ? Mn4 O28 2.175(7) 1_645 ? Mn4 O27 2.202(7) 1_645 ? Mn5 O1M 2.280(6) . ? Mn5 O2M 2.290(6) . ? Mn6 O4M 2.229(6) . ? Mn6 O3M 2.266(9) . ? Mn7 O7M 2.233(7) . ? Mn7 O8MB 2.306(16) . ? Mn7 O8MA 2.381(13) . ? Mn8 O5M 2.246(7) . ? Mn8 O6M 2.335(7) . ? Cl1 C1D 1.716(18) . ? Cl2 C1D 1.88(2) . ? C1D H1D1 0.9900 . ? C1D H1D2 0.9900 . ? Cl3 C2D 1.715(16) . ? Cl4 C2D 1.764(16) . ? C2D H2D1 0.9900 . ? C2D H2D2 0.9900 . ? Cl5 C3D 1.828(17) . ? Cl6 C3D 1.690(18) . ? C3D H3D1 0.9900 . ? C3D H3D2 0.9900 . ? O1M C1M 1.441(13) . ? O2M C2M 1.406(17) . ? O3M C3M 1.322(16) . ? O4M C4M 1.462(12) . ? O5M C5M 1.395(13) . ? O6M C6M 1.415(13) . ? O7M C7M 1.379(12) . ? O8MA C8MA 1.445(10) . ? O8MB C8MB 1.433(10) . ? O9M C9M 1.482(17) . ? O10M C10M 1.427(16) . ? 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 O3 C1 O1 125.5(8) . . ? O3 C1 C2 119.1(7) . . ? O1 C1 C2 115.4(7) . . ? O4 C2 O2 126.2(8) . . ? O4 C2 C1 117.9(7) . . ? O2 C2 C1 115.9(7) . . ? O5 C3 O7 127.0(8) . . ? O5 C3 C4 118.8(9) . . ? O7 C3 C4 114.3(9) . . ? O6 C4 O8 126.5(8) . . ? O6 C4 C3 118.5(9) . . ? O8 C4 C3 115.0(9) . . ? O9 C5 O11 127.1(8) . . ? O9 C5 C6 115.5(7) . . ? O11 C5 C6 117.4(8) . . ? O12 C6 O10 129.0(8) . . ? O12 C6 C5 117.6(7) . . ? O10 C6 C5 113.4(7) . . ? O15 C7 O13 125.9(8) . . ? O15 C7 C8 117.1(8) . . ? O13 C7 C8 117.0(8) . . ? O14 C8 O16 125.0(8) . . ? O14 C8 C7 121.2(8) . . ? O16 C8 C7 113.8(8) . . ? O19 C9 O17 125.1(8) . . ? O19 C9 C10 120.4(8) . . ? O17 C9 C10 114.4(7) . . ? O20 C10 O18 126.0(8) . . ? O20 C10 C9 116.9(7) . . ? O18 C10 C9 116.9(7) . . ? O23 C11 O21 126.0(9) . . ? O23 C11 C12 115.3(8) . . ? O21 C11 C12 118.7(8) . . ? O24 C12 O22 126.4(9) . . ? O24 C12 C11 116.0(8) . . ? O22 C12 C11 117.4(8) . . ? O27 C13 O25 126.5(9) . . ? O27 C13 C14 118.6(9) . . ? O25 C13 C14 114.9(8) . . ? O28 C14 O26 126.0(8) . . ? O28 C14 C13 118.9(8) . . ? O26 C14 C13 115.1(8) . . ? O31 C15 O29 125.5(8) . . ? O31 C15 C16 119.1(7) . . ? O29 C15 C16 115.4(8) . . ? O32 C16 O30 125.4(8) . . ? O32 C16 C15 119.1(8) . . ? O30 C16 C15 115.4(8) . . ? O33 C17 O35 128.0(8) . . ? O33 C17 C18 116.9(7) . . ? O35 C17 C18 115.1(7) . . ? O34 C18 O36 125.1(8) . . ? O34 C18 C17 119.4(7) . . ? O36 C18 C17 115.6(7) . . ? O39 C19 O37 125.7(8) . . ? O39 C19 C20 118.8(8) . . ? O37 C19 C20 115.5(7) . . ? O40 C20 O38 126.0(8) . . ? O40 C20 C19 118.4(7) . . ? O38 C20 C19 115.6(7) . . ? O43 C21 O41 125.2(8) . . ? O43 C21 C22 119.2(7) . . ? O41 C21 C22 115.7(7) . . ? O44 C22 O42 126.1(9) . . ? O44 C22 C21 118.6(8) . . ? O42 C22 C21 115.3(7) . . ? O45 C23 O47 124.5(8) . . ? O45 C23 C24 119.7(8) . . ? O47 C23 C24 115.6(8) . . ? O46 C24 O48 126.9(8) . . ? O46 C24 C23 117.8(8) . . ? O48 C24 C23 115.3(8) . . ? O100 C100 C105 123.3(8) . . ? O100 C100 C101 119.8(8) . . ? C105 C100 C101 116.9(8) . . ? C102 C101 C100 121.4(10) . . ? C102 C101 H101 119.3 . . ? C100 C101 H101 119.3 . . ? C101 C102 C103 123.4(10) . . ? C101 C102 H102 118.3 . . ? C103 C102 H102 118.3 . . ? C102 C103 C104 117.5(9) . . ? C102 C103 H103 121.3 . . ? C104 C103 H103 121.3 . . ? C103 C104 C105 120.5(10) . . ? C103 C104 H104 119.7 . . ? C105 C104 H104 119.7 . . ? C106 C105 C104 117.1(9) . . ? C106 C105 C100 122.6(8) . . ? C104 C105 C100 120.3(8) . . ? N100 C106 C105 127.6(8) . . ? N100 C106 H106 116.2 . . ? C105 C106 H106 116.2 . . ? C108 C107 N100 104.6(8) . . ? C108 C107 C116 112.5(8) . . ? N100 C107 C116 114.8(7) . . ? C108 C107 H107 108.2 . . ? N100 C107 H107 108.2 . . ? C116 C107 H107 108.2 . . ? N101 C108 C107 109.6(7) . . ? N101 C108 H10A 109.7 . . ? C107 C108 H10A 109.7 . . ? N101 C108 H10B 109.7 . . ? C107 C108 H10B 109.8 . . ? H10A C108 H10B 108.2 . . ? N101 C109 C110 126.4(9) . . ? N101 C109 H110 116.8 . . ? C110 C109 H110 116.8 . . ? C109 C110 C115 124.4(8) . . ? C109 C110 C111 118.7(10) . . ? C115 C110 C111 116.8(10) . . ? C112 C111 C110 121.7(11) . . ? C112 C111 H112 119.1 . . ? C110 C111 H112 119.1 . . ? C113 C112 C111 118.2(10) . . ? C113 C112 H113 120.9 . . ? C111 C112 H113 120.9 . . ? C114 C113 C112 121.6(11) . . ? C114 C113 H114 119.2 . . ? C112 C113 H114 119.2 . . ? C113 C114 C115 121.0(11) . . ? C113 C114 H115 119.5 . . ? C115 C114 H115 119.5 . . ? O101 C115 C114 116.8(10) . . ? O101 C115 C110 122.6(9) . . ? C114 C115 C110 120.5(9) . . ? C107 C116 H10C 109.5 . . ? C107 C116 H10D 109.5 . . ? H10C C116 H10D 109.5 . . ? C107 C116 H10E 109.5 . . ? H10C C116 H10E 109.5 . . ? H10D C116 H10E 109.5 . . ? O200 C200 C201 119.8(10) . . ? O200 C200 C205 123.0(9) . . ? C201 C200 C205 117.2(9) . . ? C202 C201 C200 118.4(11) . . ? C202 C201 H201 120.8 . . ? C200 C201 H201 120.8 . . ? C203 C202 C201 125.4(11) . . ? C203 C202 H202 117.3 . . ? C201 C202 H202 117.3 . . ? C202 C203 C204 118.7(12) . . ? C202 C203 H203 120.7 . . ? C204 C203 H203 120.7 . . ? C203 C204 C205 119.7(12) . . ? C203 C204 H204 120.1 . . ? C205 C204 H204 120.1 . . ? C206 C205 C200 121.4(9) . . ? C206 C205 C204 118.1(10) . . ? C200 C205 C204 120.5(9) . . ? N200 C206 C205 128.9(9) . . ? N200 C206 H206 115.6 . . ? C205 C206 H206 115.6 . . ? C208 C207 N200 107.0(9) . . ? C208 C207 C216 110.8(8) . . ? N200 C207 C216 112.6(9) . . ? C208 C207 H207 108.8 . . ? N200 C207 H207 108.8 . . ? C216 C207 H207 108.8 . . ? C207 C208 N201 109.2(8) . . ? C207 C208 H20D 109.9 . . ? N201 C208 H20D 109.9 . . ? C207 C208 H20E 109.8 . . ? N201 C208 H20E 109.8 . . ? H20D C208 H20E 108.3 . . ? N201 C209 C210 124.7(10) . . ? N201 C209 H210 117.6 . . ? C210 C209 H210 117.6 . . ? C215 C210 C209 124.3(10) . . ? C215 C210 C211 117.4(11) . . ? C209 C210 C211 118.3(10) . . ? C212 C211 C210 124.4(12) . . ? C212 C211 H212 117.8 . . ? C210 C211 H212 117.8 . . ? C211 C212 C213 117.0(11) . . ? C211 C212 H213 121.5 . . ? C213 C212 H213 121.5 . . ? C214 C213 C212 122.8(11) . . ? C214 C213 H214 118.6 . . ? C212 C213 H214 118.6 . . ? C213 C214 C215 118.8(11) . . ? C213 C214 H215 120.6 . . ? C215 C214 H215 120.6 . . ? O201 C215 C210 122.9(10) . . ? O201 C215 C214 117.6(9) . . ? C210 C215 C214 119.6(9) . . ? C207 C216 H20A 109.5 . . ? C207 C216 H20B 109.5 . . ? H20A C216 H20B 109.5 . . ? C207 C216 H20C 109.5 . . ? H20A C216 H20C 109.5 . . ? H20B C216 H20C 109.5 . . ? O300 C300 C301 115.6(5) . . ? O300 C300 C305 124.3(5) . . ? C301 C300 C305 120.0 . . ? C302 C301 C300 120.0 . . ? C302 C301 H301 120.0 . . ? C300 C301 H301 120.0 . . ? C301 C302 C303 120.0 . . ? C301 C302 H302 120.0 . . ? C303 C302 H302 120.0 . . ? C304 C303 C302 120.0 . . ? C304 C303 H303 120.0 . . ? C302 C303 H303 120.0 . . ? C305 C304 C303 120.0 . . ? C305 C304 H304 120.0 . . ? C303 C304 H304 120.0 . . ? C304 C305 C300 120.0 . . ? C304 C305 C306 117.2(5) . . ? C300 C305 C306 122.6(5) . . ? N300 C306 C305 126.1(8) . . ? N300 C306 H306 117.0 . . ? C305 C306 H306 117.0 . . ? N300 C307 C308 105.8(8) . . ? N300 C307 C316 113.8(7) . . ? C308 C307 C316 113.4(8) . . ? N300 C307 H307 107.9 . . ? C308 C307 H307 107.9 . . ? C316 C307 H307 107.9 . . ? N301 C308 C307 107.0(8) . . ? N301 C308 H30D 110.3 . . ? C307 C308 H30D 110.3 . . ? N301 C308 H30E 110.3 . . ? C307 C308 H30E 110.3 . . ? H30D C308 H30E 108.6 . . ? N301 C309 C310 125.0(11) . . ? N301 C309 H310 117.5 . . ? C310 C309 H310 117.5 . . ? C311 C310 C315 120.0 . . ? C311 C310 C309 115.2(7) . . ? C315 C310 C309 124.8(7) . . ? C312 C311 C310 120.0 . . ? C312 C311 H99B 120.0 . . ? C310 C311 H99B 120.0 . . ? C311 C312 C313 120.0 . . ? C311 C312 H313 120.0 . . ? C313 C312 H313 120.0 . . ? C314 C313 C312 120.0 . . ? C314 C313 H314 120.0 . . ? C312 C313 H314 120.0 . . ? C315 C314 C313 120.0 . . ? C315 C314 H315 120.0 . . ? C313 C314 H315 120.0 . . ? O301 C315 C314 116.8(6) . . ? O301 C315 C310 123.2(6) . . ? C314 C315 C310 120.0 . . ? C307 C316 H30A 109.5 . . ? C307 C316 H30B 109.5 . . ? H30A C316 H30B 109.5 . . ? C307 C316 H30C 109.5 . . ? H30A C316 H30C 109.5 . . ? H30B C316 H30C 109.5 . . ? O400 C400 C401 124.2(11) . . ? O400 C400 C405 121.1(9) . . ? C401 C400 C405 114.2(12) . . ? C400 C401 C402 124.1(13) . . ? C400 C401 H401 117.9 . . ? C402 C401 H401 117.9 . . ? C403 C402 C401 123.8(12) . . ? C403 C402 H402 118.1 . . ? C401 C402 H402 118.1 . . ? C402 C403 C404 118.0(13) . . ? C402 C403 H403 121.0 . . ? C404 C403 H403 121.0 . . ? C403 C404 C405 120.7(13) . . ? C403 C404 H404 119.7 . . ? C405 C404 H404 119.6 . . ? C404 C405 C406 116.4(11) . . ? C404 C405 C400 119.1(10) . . ? C406 C405 C400 124.4(10) . . ? N400 C406 C405 124.0(10) . . ? N400 C406 H406 118.0 . . ? C405 C406 H406 118.0 . . ? N400 C407 C408 107.1(8) . . ? N400 C407 C416 112.7(8) . . ? C408 C407 C416 114.8(8) . . ? N400 C407 H407 107.3 . . ? C408 C407 H407 107.3 . . ? C416 C407 H407 107.3 . . ? N401 C408 C407 107.3(7) . . ? N401 C408 H40D 110.3 . . ? C407 C408 H40D 110.3 . . ? N401 C408 H40E 110.3 . . ? C407 C408 H40E 110.3 . . ? H40D C408 H40E 108.5 . . ? N401 C409 C410 126.1(10) . . ? N401 C409 H410 116.9 . . ? C410 C409 H410 116.9 . . ? C411 C410 C415 120.0 . . ? C411 C410 C409 117.4(7) . . ? C415 C410 C409 122.5(7) . . ? C412 C411 C410 120.0 . . ? C412 C411 H412 120.0 . . ? C410 C411 H412 120.0 . . ? C413 C412 C411 120.0 . . ? C413 C412 H413 120.0 . . ? C411 C412 H413 120.0 . . ? C412 C413 C414 120.0 . . ? C412 C413 H414 120.0 . . ? C414 C413 H414 120.0 . . ? C415 C414 C413 120.0 . . ? C415 C414 H415 120.0 . . ? C413 C414 H415 120.0 . . ? O401 C415 C414 116.7(7) . . ? O401 C415 C410 123.3(7) . . ? C414 C415 C410 120.0 . . ? C407 C416 H40A 109.5 . . ? C407 C416 H40B 109.5 . . ? H40A C416 H40B 109.5 . . ? C407 C416 H40C 109.5 . . ? H40A C416 H40C 109.5 . . ? H40B C416 H40C 109.5 . . ? C106 N100 C107 122.9(7) . . ? C106 N100 Mn5 123.5(6) . . ? C107 N100 Mn5 113.6(6) . . ? C109 N101 C108 121.8(8) . . ? C109 N101 Mn5 126.1(7) . . ? C108 N101 Mn5 112.1(6) . . ? C206 N200 C207 123.4(8) . . ? C206 N200 Mn6 123.2(6) . . ? C207 N200 Mn6 113.3(6) . . ? C209 N201 C208 121.6(9) . . ? C209 N201 Mn6 126.8(8) . . ? C208 N201 Mn6 111.7(6) . . ? C306 N300 C307 122.0(8) . . ? C306 N300 Mn7 124.7(6) . . ? C307 N300 Mn7 113.0(6) . . ? C309 N301 C308 121.6(10) . . ? C309 N301 Mn7 125.0(8) . . ? C308 N301 Mn7 113.0(6) . . ? C406 N400 C407 124.3(9) . . ? C406 N400 Mn8 124.6(7) . . ? C407 N400 Mn8 111.1(6) . . ? C409 N401 C408 122.7(8) . . ? C409 N401 Mn8 125.0(7) . . ? C408 N401 Mn8 112.3(6) . . ? C1 O1 Cr1 112.6(5) . . ? C2 O2 Cr1 111.4(6) . . ? C1 O3 Mn1 112.0(6) . . ? C2 O4 Mn1 112.5(5) . . ? C3 O5 Mn1 112.2(6) . . ? C4 O6 Mn1 112.1(6) . . ? C3 O7 Cr2 113.6(5) . . ? C4 O8 Cr2 113.7(6) . . ? C5 O9 Cr2 113.4(5) . . ? C6 O10 Cr2 113.6(5) . . ? C5 O11 Mn2 113.2(5) . . ? C6 O12 Mn2 113.3(5) . . ? C7 O13 Mn2 111.4(6) . . ? C8 O14 Mn2 112.3(5) . . ? C7 O15 Cr1 112.9(5) . 1_655 ? C8 O16 Cr1 113.1(5) . 1_655 ? C9 O17 Cr2 112.8(5) . . ? C10 O18 Cr2 112.0(5) . . ? C9 O19 Mn3 111.8(5) . . ? C10 O20 Mn3 112.1(5) . . ? C11 O21 Mn3 113.2(6) . . ? C12 O22 Mn3 111.8(6) . . ? C11 O23 Cr3 113.6(6) . . ? C12 O24 Cr3 112.2(6) . . ? C13 O25 Cr3 112.9(5) . . ? C14 O26 Cr3 113.1(6) . . ? C13 O27 Mn4 112.4(6) . 1_465 ? C14 O28 Mn4 112.5(5) . 1_465 ? C15 O29 Cr3 113.2(6) . . ? C16 O30 Cr3 111.8(6) . . ? C15 O31 Mn1 112.1(5) . 1_565 ? C16 O32 Mn1 111.6(6) . 1_565 ? C17 O33 Mn3 113.4(6) . . ? C18 O34 Mn3 112.7(5) . . ? C17 O35 Cr4 113.6(5) . . ? C18 O36 Cr4 112.3(5) . . ? C19 O37 Cr4 112.5(5) . . ? C20 O38 Cr4 112.4(5) . . ? C19 O39 Mn2 113.0(6) . 1_564 ? C20 O40 Mn2 112.4(6) . 1_564 ? C21 O41 Cr4 113.7(6) . . ? C22 O42 Cr4 113.2(6) . . ? C21 O43 Mn4 112.6(6) . . ? C22 O44 Mn4 113.4(6) . . ? C23 O45 Mn4 110.9(5) . . ? C24 O46 Mn4 113.4(6) . . ? C23 O47 Cr1 112.1(5) . 1_654 ? C24 O48 Cr1 113.2(5) . 1_654 ? C100 O100 Mn5 129.0(6) . . ? C115 O101 Mn5 127.5(6) . . ? C200 O200 Mn6 130.3(6) . . ? C215 O201 Mn6 128.5(6) . . ? C300 O300 Mn7 128.9(5) . . ? C315 O301 Mn7 128.1(6) . . ? C400 O400 Mn8 130.2(6) . . ? C415 O401 Mn8 128.7(6) . . ? O48 Cr1 O15 96.9(3) 1_456 1_455 ? O48 Cr1 O1 93.9(3) 1_456 . ? O15 Cr1 O1 91.5(3) 1_455 . ? O48 Cr1 O16 175.4(3) 1_456 1_455 ? O15 Cr1 O16 83.2(3) 1_455 1_455 ? O1 Cr1 O16 90.7(2) . 1_455 ? O48 Cr1 O2 91.9(2) 1_456 . ? O15 Cr1 O2 170.2(3) 1_455 . ? O1 Cr1 O2 83.6(2) . . ? O16 Cr1 O2 88.3(2) 1_455 . ? O48 Cr1 O47 83.7(3) 1_456 1_456 ? O15 Cr1 O47 90.2(3) 1_455 1_456 ? O1 Cr1 O47 177.2(3) . 1_456 ? O16 Cr1 O47 91.7(2) 1_455 1_456 ? O2 Cr1 O47 95.0(2) . 1_456 ? O8 Cr2 O7 83.4(3) . . ? O8 Cr2 O9 91.1(3) . . ? O7 Cr2 O9 90.9(3) . . ? O8 Cr2 O17 93.0(2) . . ? O7 Cr2 O17 91.8(3) . . ? O9 Cr2 O17 175.3(3) . . ? O8 Cr2 O10 91.6(3) . . ? O7 Cr2 O10 172.5(3) . . ? O9 Cr2 O10 83.5(2) . . ? O17 Cr2 O10 94.2(3) . . ? O8 Cr2 O18 174.6(3) . . ? O7 Cr2 O18 92.6(3) . . ? O9 Cr2 O18 92.7(2) . . ? O17 Cr2 O18 83.3(2) . . ? O10 Cr2 O18 92.7(3) . . ? O29 Cr3 O25 90.7(3) . . ? O29 Cr3 O30 83.9(2) . . ? O25 Cr3 O30 94.3(3) . . ? O29 Cr3 O26 92.5(3) . . ? O25 Cr3 O26 83.9(3) . . ? O30 Cr3 O26 176.0(3) . . ? O29 Cr3 O23 175.4(3) . . ? O25 Cr3 O23 91.3(3) . . ? O30 Cr3 O23 91.8(3) . . ? O26 Cr3 O23 91.9(3) . . ? O29 Cr3 O24 95.4(3) . . ? O25 Cr3 O24 172.7(3) . . ? O30 Cr3 O24 90.3(3) . . ? O26 Cr3 O24 91.8(3) . . ? O23 Cr3 O24 82.9(3) . . ? O35 Cr4 O37 94.8(3) . . ? O35 Cr4 O41 92.1(2) . . ? O37 Cr4 O41 92.0(2) . . ? O35 Cr4 O38 92.6(2) . . ? O37 Cr4 O38 83.6(2) . . ? O41 Cr4 O38 173.8(2) . . ? O35 Cr4 O42 171.5(2) . . ? O37 Cr4 O42 91.6(3) . . ? O41 Cr4 O42 82.0(2) . . ? O38 Cr4 O42 93.7(2) . . ? O35 Cr4 O36 83.4(2) . . ? O37 Cr4 O36 175.7(2) . . ? O41 Cr4 O36 91.9(3) . . ? O38 Cr4 O36 92.5(2) . . ? O42 Cr4 O36 90.6(2) . . ? O3 Mn1 O4 78.2(2) . . ? O3 Mn1 O6 160.8(2) . . ? O4 Mn1 O6 86.5(2) . . ? O3 Mn1 O31 104.4(3) . 1_545 ? O4 Mn1 O31 173.5(2) . 1_545 ? O6 Mn1 O31 92.1(3) . 1_545 ? O3 Mn1 O5 91.3(2) . . ? O4 Mn1 O5 93.0(2) . . ? O6 Mn1 O5 77.8(2) . . ? O31 Mn1 O5 92.9(2) 1_545 . ? O3 Mn1 O32 94.1(2) . 1_545 ? O4 Mn1 O32 96.6(2) . 1_545 ? O6 Mn1 O32 99.2(2) . 1_545 ? O31 Mn1 O32 77.3(2) 1_545 1_545 ? O5 Mn1 O32 169.8(2) . 1_545 ? O39 Mn2 O14 106.5(2) 1_546 . ? O39 Mn2 O11 92.8(2) 1_546 . ? O14 Mn2 O11 155.6(2) . . ? O39 Mn2 O40 77.1(2) 1_546 1_546 ? O14 Mn2 O40 93.0(2) . 1_546 ? O11 Mn2 O40 106.1(2) . 1_546 ? O39 Mn2 O12 99.1(2) 1_546 . ? O14 Mn2 O12 84.1(2) . . ? O11 Mn2 O12 78.0(2) . . ? O40 Mn2 O12 174.4(2) 1_546 . ? O39 Mn2 O13 166.4(3) 1_546 . ? O14 Mn2 O13 77.8(2) . . ? O11 Mn2 O13 86.9(3) . . ? O40 Mn2 O13 89.9(3) 1_546 . ? O12 Mn2 O13 94.1(3) . . ? O19 Mn3 O34 91.5(2) . . ? O19 Mn3 O21 104.1(2) . . ? O34 Mn3 O21 157.5(2) . . ? O19 Mn3 O20 78.1(2) . . ? O34 Mn3 O20 104.6(2) . . ? O21 Mn3 O20 94.6(2) . . ? O19 Mn3 O33 95.9(2) . . ? O34 Mn3 O33 77.4(2) . . ? O21 Mn3 O33 84.9(2) . . ? O20 Mn3 O33 173.7(3) . . ? O19 Mn3 O22 168.1(2) . . ? O34 Mn3 O22 90.3(2) . . ? O21 Mn3 O22 77.7(2) . . ? O20 Mn3 O22 90.0(2) . . ? O33 Mn3 O22 96.0(2) . . ? O46 Mn4 O28 107.8(2) . 1_645 ? O46 Mn4 O44 93.9(2) . . ? O28 Mn4 O44 91.9(2) 1_645 . ? O46 Mn4 O43 91.8(2) . . ? O28 Mn4 O43 157.7(2) 1_645 . ? O44 Mn4 O43 76.0(2) . . ? O46 Mn4 O27 171.4(3) . 1_645 ? O28 Mn4 O27 77.4(2) 1_645 1_645 ? O44 Mn4 O27 92.7(2) . 1_645 ? O43 Mn4 O27 84.4(2) . 1_645 ? O46 Mn4 O45 77.8(2) . . ? O28 Mn4 O45 92.8(2) 1_645 . ? O44 Mn4 O45 171.4(2) . . ? O43 Mn4 O45 101.7(2) . . ? O27 Mn4 O45 95.3(2) 1_645 . ? O100 Mn5 O101 94.3(3) . . ? O100 Mn5 N100 91.9(3) . . ? O101 Mn5 N100 172.7(3) . . ? O100 Mn5 N101 172.2(3) . . ? O101 Mn5 N101 92.4(3) . . ? N100 Mn5 N101 81.6(3) . . ? O100 Mn5 O1M 91.7(3) . . ? O101 Mn5 O1M 84.2(2) . . ? N100 Mn5 O1M 91.8(3) . . ? N101 Mn5 O1M 92.9(3) . . ? O100 Mn5 O2M 83.6(2) . . ? O101 Mn5 O2M 92.3(2) . . ? N100 Mn5 O2M 92.2(3) . . ? N101 Mn5 O2M 92.3(3) . . ? O1M Mn5 O2M 173.9(2) . . ? O200 Mn6 O201 94.3(3) . . ? O200 Mn6 N201 171.4(4) . . ? O201 Mn6 N201 92.4(3) . . ? O200 Mn6 N200 92.2(3) . . ? O201 Mn6 N200 172.7(3) . . ? N201 Mn6 N200 81.4(3) . . ? O200 Mn6 O4M 91.9(3) . . ? O201 Mn6 O4M 85.1(3) . . ? N201 Mn6 O4M 94.1(3) . . ? N200 Mn6 O4M 91.4(3) . . ? O200 Mn6 O3M 85.0(5) . . ? O201 Mn6 O3M 92.9(3) . . ? N201 Mn6 O3M 89.3(5) . . ? N200 Mn6 O3M 90.9(3) . . ? O4M Mn6 O3M 176.1(4) . . ? O300 Mn7 O301 93.6(3) . . ? O300 Mn7 N301 173.6(4) . . ? O301 Mn7 N301 92.6(3) . . ? O300 Mn7 N300 92.5(3) . . ? O301 Mn7 N300 173.7(3) . . ? N301 Mn7 N300 81.3(3) . . ? O300 Mn7 O7M 93.1(4) . . ? O301 Mn7 O7M 86.6(3) . . ? N301 Mn7 O7M 88.8(3) . . ? N300 Mn7 O7M 94.8(3) . . ? O300 Mn7 O8MB 74.3(5) . . ? O301 Mn7 O8MB 90.4(4) . . ? N301 Mn7 O8MB 104.1(5) . . ? N300 Mn7 O8MB 89.5(4) . . ? O7M Mn7 O8MB 166.9(4) . . ? O300 Mn7 O8MA 100.0(4) . . ? O301 Mn7 O8MA 86.5(4) . . ? N301 Mn7 O8MA 78.8(4) . . ? N300 Mn7 O8MA 90.7(4) . . ? O7M Mn7 O8MA 165.6(4) . . ? O8MB Mn7 O8MA 25.7(4) . . ? O400 Mn8 O401 93.9(3) . . ? O400 Mn8 N401 174.0(4) . . ? O401 Mn8 N401 92.0(3) . . ? O400 Mn8 N400 92.5(3) . . ? O401 Mn8 N400 173.1(3) . . ? N401 Mn8 N400 81.5(3) . . ? O400 Mn8 O5M 93.3(3) . . ? O401 Mn8 O5M 87.9(3) . . ? N401 Mn8 O5M 87.7(3) . . ? N400 Mn8 O5M 94.2(3) . . ? O400 Mn8 O6M 92.9(3) . . ? O401 Mn8 O6M 86.8(3) . . ? N401 Mn8 O6M 86.7(3) . . ? N400 Mn8 O6M 90.4(3) . . ? O5M Mn8 O6M 172.1(3) . . ? Cl1 C1D Cl2 113.4(9) . . ? Cl1 C1D H1D1 108.9 . . ? Cl2 C1D H1D1 108.9 . . ? Cl1 C1D H1D2 108.9 . . ? Cl2 C1D H1D2 108.9 . . ? H1D1 C1D H1D2 107.7 . . ? Cl3 C2D Cl4 109.9(10) . . ? Cl3 C2D H2D1 109.7 . . ? Cl4 C2D H2D1 109.6 . . ? Cl3 C2D H2D2 109.7 . . ? Cl4 C2D H2D2 109.7 . . ? H2D1 C2D H2D2 108.2 . . ? Cl6 C3D Cl5 115.3(14) . . ? Cl6 C3D H3D1 108.5 . . ? Cl5 C3D H3D1 108.5 . . ? Cl6 C3D H3D2 108.5 . . ? Cl5 C3D H3D2 108.5 . . ? H3D1 C3D H3D2 107.5 . . ? C1M O1M Mn5 126.8(6) . . ? C2M O2M Mn5 125.1(8) . . ? C3M O3M Mn6 135.2(13) . . ? C4M O4M Mn6 129.9(7) . . ? C5M O5M Mn8 134.0(8) . . ? C6M O6M Mn8 120.5(7) . . ? C7M O7M Mn7 139.5(9) . . ? C8MA O8MA Mn7 116.6(12) . . ? C8MB O8MB Mn7 126(2) . . ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 1.042 _refine_diff_density_min -0.478 _refine_diff_density_rms 0.100 data_698mono _database_code_depnum_ccdc_archive 'CCDC 915421' #TrackingRef 'S1_C58Cr2Mn4H58O31N9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C116 H109 Cr4 Mn8 N17 O62' _chemical_formula_weight 3380.72 _chemical_absolute_configuration syn 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' Cr Cr 0.3209 0.6236 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.2926(3) _cell_length_b 32.5571(12) _cell_length_c 11.8060(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.596(3) _cell_angle_gamma 90.00 _cell_volume 3571.6(2) _cell_formula_units_Z 1 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 8375 _cell_measurement_theta_min 2.8670 _cell_measurement_theta_max 30.4989 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.572 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1716 _exptl_absorpt_coefficient_mu 1.070 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8646 _exptl_absorpt_correction_T_max 0.9686 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'SuperNova (Mo) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Single source at offset), Sapphire3' _diffrn_measurement_method '\w and \p scans' _diffrn_detector_area_resol_mean 16.0267 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 66345 _diffrn_reflns_av_R_equivalents 0.0745 _diffrn_reflns_av_unetI/netI 0.0944 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -46 _diffrn_reflns_limit_k_max 46 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 30.57 _reflns_number_total 21833 _reflns_number_gt 15172 _reflns_threshold_expression >2\s(I) _computing_data_collection 'CrysAlisPro (Oxford Diffraction Ltd.)' _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Wingx (Farrugia, 1999)' _computing_publication_material 'Wingx (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. 4 restraints have been used to fix distances in disordered acetonitrile solvent molecules. ; _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^)+(0.0537P)^2^+0.5017P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.026(13) _refine_ls_number_reflns 21833 _refine_ls_number_parameters 937 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0969 _refine_ls_R_factor_gt 0.0591 _refine_ls_wR_factor_ref 0.1421 _refine_ls_wR_factor_gt 0.1204 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.004 _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 Cr1 Cr 0.49172(7) 0.25379(2) 0.04721(6) 0.01910(14) Uani 1 1 d . . . Cr2 Cr 0.99151(7) 0.00491(2) -0.01118(6) 0.01996(15) Uani 1 1 d . . . Mn1 Mn 0.99164(7) 0.338518(19) 0.04002(6) 0.02194(14) Uani 1 1 d . . . Mn2 Mn 0.49230(7) 0.08874(2) 0.00374(6) 0.02144(14) Uani 1 1 d . . . Mn3 Mn 0.24301(7) 0.91190(2) 0.42931(6) 0.02471(15) Uani 1 1 d . . . Mn4 Mn 0.05660(7) 0.66840(2) 0.42196(6) 0.02601(15) Uani 1 1 d . . . C1 C 0.7596(5) 0.28280(12) -0.0074(4) 0.0197(9) Uani 1 1 d . . . C2 C 0.7167(4) 0.30486(13) 0.1032(3) 0.0188(8) Uani 1 1 d . . . C3 C 0.2726(5) 0.30670(13) -0.0076(4) 0.0212(9) Uani 1 1 d . . . C4 C 0.2256(4) 0.28348(12) 0.1008(4) 0.0192(8) Uani 1 1 d . . . C5 C 0.9540(4) -0.07517(13) -0.0777(3) 0.0195(8) Uani 1 1 d . . . C6 C 1.0504(4) -0.07636(14) 0.0288(4) 0.0211(9) Uani 1 1 d . . . C7 C 0.7282(5) 0.03454(13) 0.0516(4) 0.0202(9) Uani 1 1 d . . . C8 C 0.7698(4) 0.05740(13) -0.0590(4) 0.0194(8) Uani 1 1 d . . . C9 C 0.2528(4) 0.03767(13) -0.0643(4) 0.0201(8) Uani 1 1 d . . . C10 C 0.2131(5) 0.05535(13) 0.0523(4) 0.0197(8) Uani 1 1 d . . . C11 C 0.4459(4) 0.17555(13) -0.0281(4) 0.0181(8) Uani 1 1 d . . . C12 C 0.5356(4) 0.17212(13) 0.0830(4) 0.0183(8) Uani 1 1 d . . . C100 C 0.4865(5) 0.87421(15) 0.5394(4) 0.0275(10) Uani 1 1 d . . . C101 C 0.5426(5) 0.84148(17) 0.6021(4) 0.0382(12) Uani 1 1 d . . . H101 H 0.4841 0.8180 0.6145 0.046 Uiso 1 1 calc R . . C102 C 0.6814(6) 0.8421(2) 0.6470(5) 0.0491(15) Uani 1 1 d . . . H102 H 0.7170 0.8190 0.6877 0.059 Uiso 1 1 calc R . . C103 C 0.7677(6) 0.8762(2) 0.6328(4) 0.0453(14) Uani 1 1 d . . . H103 H 0.8615 0.8771 0.6656 0.054 Uiso 1 1 calc R . . C104 C 0.7168(5) 0.90894(19) 0.5709(4) 0.0362(11) Uani 1 1 d . . . H104 H 0.7770 0.9322 0.5603 0.043 Uiso 1 1 calc R . . C105 C 0.5777(5) 0.90885(16) 0.5229(4) 0.0301(10) Uani 1 1 d . . . C106 C 0.5374(5) 0.94314(15) 0.4537(4) 0.0271(10) Uani 1 1 d . . . H106 H 0.6084 0.9635 0.4401 0.033 Uiso 1 1 calc R . . C107 C 0.3812(6) 0.98451(15) 0.3343(5) 0.0385(12) Uani 1 1 d . . . H107 H 0.4448 1.0077 0.3592 0.046 Uiso 1 1 calc R . . C108 C 0.4095(6) 0.9758(2) 0.2162(6) 0.0553(17) Uani 1 1 d . . . H10A H 0.5107 0.9680 0.2077 0.083 Uiso 1 1 calc R . . H10B H 0.3893 1.0003 0.1706 0.083 Uiso 1 1 calc R . . H10C H 0.3477 0.9532 0.1906 0.083 Uiso 1 1 calc R . . C109 C 0.2240(5) 0.99672(15) 0.3548(6) 0.0435(14) Uani 1 1 d . . . H10D H 0.2152 1.0112 0.4280 0.052 Uiso 1 1 calc R . . H10E H 0.1888 1.0151 0.2936 0.052 Uiso 1 1 calc R . . C110 C 0.0120(5) 0.95650(14) 0.3137(4) 0.0273(10) Uani 1 1 d . . . H110 H -0.0249 0.9807 0.2791 0.033 Uiso 1 1 calc R . . C111 C -0.0790(5) 0.92112(13) 0.3149(4) 0.0240(9) Uani 1 1 d . . . C112 C -0.2086(5) 0.92276(14) 0.2524(4) 0.0262(9) Uani 1 1 d . . . H112 H -0.2334 0.9471 0.2125 0.031 Uiso 1 1 calc R . . C113 C -0.2997(5) 0.88951(16) 0.2484(4) 0.0323(11) Uani 1 1 d . . . H113 H -0.3882 0.8912 0.2076 0.039 Uiso 1 1 calc R . . C114 C -0.2622(5) 0.85343(15) 0.3040(4) 0.0319(10) Uani 1 1 d . . . H114 H -0.3240 0.8302 0.2989 0.038 Uiso 1 1 calc R . . C115 C -0.1363(5) 0.85081(15) 0.3665(4) 0.0302(10) Uani 1 1 d . . . H115 H -0.1123 0.8259 0.4039 0.036 Uiso 1 1 calc R . . C116 C -0.0431(5) 0.88469(14) 0.3755(4) 0.0250(9) Uani 1 1 d . . . C200 C -0.1958(5) 0.63685(14) 0.5340(4) 0.0282(10) Uani 1 1 d . . . C201 C -0.2570(6) 0.62054(17) 0.6351(4) 0.0372(12) Uani 1 1 d . . . H201 H -0.2048 0.6218 0.7046 0.045 Uiso 1 1 calc R . . C202 C -0.3921(6) 0.60300(19) 0.6313(5) 0.0485(15) Uani 1 1 d . . . H202 H -0.4317 0.5924 0.6991 0.058 Uiso 1 1 calc R . . C203 C -0.4718(6) 0.60035(19) 0.5319(5) 0.0462(15) Uani 1 1 d . . . H203 H -0.5633 0.5873 0.5312 0.055 Uiso 1 1 calc R . . C204 C -0.4167(6) 0.61688(17) 0.4338(4) 0.0373(12) Uani 1 1 d . . . H204 H -0.4722 0.6161 0.3658 0.045 Uiso 1 1 calc R . . C205 C -0.2775(5) 0.63516(15) 0.4333(4) 0.0285(10) Uani 1 1 d . . . C206 C -0.2299(5) 0.65199(14) 0.3281(4) 0.0288(10) Uani 1 1 d . . . H206 H -0.2955 0.6514 0.2659 0.035 Uiso 1 1 calc R . . C207 C -0.0709(5) 0.68590(17) 0.1995(4) 0.0350(12) Uani 1 1 d . . . H207 H -0.1312 0.6719 0.1404 0.042 Uiso 1 1 calc R . . C208 C -0.1027(6) 0.73098(17) 0.1976(4) 0.0412(13) Uani 1 1 d . . . H20A H -0.2055 0.7354 0.2110 0.062 Uiso 1 1 calc R . . H20B H -0.0772 0.7423 0.1236 0.062 Uiso 1 1 calc R . . H20C H -0.0463 0.7447 0.2571 0.062 Uiso 1 1 calc R . . C209 C 0.0881(5) 0.67564(19) 0.1794(4) 0.0377(12) Uani 1 1 d . . . H20D H 0.0993 0.6463 0.1595 0.045 Uiso 1 1 calc R . . H20E H 0.1266 0.6925 0.1170 0.045 Uiso 1 1 calc R . . C210 C 0.2891(5) 0.70277(15) 0.2859(4) 0.0296(10) Uani 1 1 d . . . H210 H 0.3257 0.7113 0.2148 0.035 Uiso 1 1 calc R . . C211 C 0.3749(5) 0.71044(15) 0.3853(4) 0.0298(10) Uani 1 1 d . . . C212 C 0.5034(6) 0.73257(17) 0.3725(5) 0.0400(13) Uani 1 1 d . . . H212 H 0.5279 0.7427 0.2997 0.048 Uiso 1 1 calc R . . C213 C 0.5947(6) 0.74001(19) 0.4627(5) 0.0453(14) Uani 1 1 d . . . H213 H 0.6813 0.7551 0.4529 0.054 Uiso 1 1 calc R . . C214 C 0.5571(6) 0.72492(18) 0.5684(5) 0.0431(13) Uani 1 1 d . . . H214 H 0.6189 0.7301 0.6314 0.052 Uiso 1 1 calc R . . C215 C 0.4323(5) 0.70252(17) 0.5847(4) 0.0353(11) Uani 1 1 d . . . H215 H 0.4098 0.6927 0.6582 0.042 Uiso 1 1 calc R . . C216 C 0.3393(5) 0.69434(15) 0.4938(4) 0.0300(10) Uani 1 1 d . . . N10 N 0.4104(4) 0.94851(11) 0.4081(3) 0.0269(8) Uani 1 1 d . . . N11 N 0.1400(4) 0.95810(11) 0.3559(3) 0.0283(9) Uani 1 1 d . . . N21 N 0.1650(4) 0.68498(12) 0.2874(3) 0.0284(8) Uani 1 1 d . . . N20 N -0.1036(4) 0.66811(13) 0.3110(3) 0.0272(8) Uani 1 1 d . . . O1 O 0.7990(3) 0.33127(9) 0.1411(2) 0.0235(7) Uani 1 1 d . . . O2 O 0.5963(3) 0.29404(9) 0.1441(2) 0.0218(6) Uani 1 1 d . . . O3 O 0.8756(3) 0.29170(9) -0.0518(3) 0.0237(7) Uani 1 1 d . . . O4 O 0.6689(3) 0.25638(9) -0.0440(2) 0.0224(6) Uani 1 1 d . . . O5 O 0.3985(3) 0.29777(9) -0.0421(3) 0.0228(6) Uani 1 1 d . . . O6 O 0.1891(3) 0.33147(9) -0.0502(3) 0.0258(7) Uani 1 1 d . . . O7 O 0.3139(3) 0.25705(9) 0.1384(2) 0.0221(6) Uani 1 1 d . . . O8 O 0.1078(3) 0.29235(9) 0.1417(3) 0.0231(6) Uani 1 1 d . . . O9 O 0.9252(3) -0.10783(9) -0.1249(3) 0.0248(7) Uani 1 1 d . . . O10 O 0.9126(3) -0.03986(9) -0.1086(3) 0.0224(6) Uani 1 1 d . . . O11 O 1.0936(3) -0.11069(9) 0.0641(3) 0.0255(7) Uani 1 1 d . . . O12 O 1.0778(3) -0.04182(9) 0.0730(3) 0.0207(6) Uani 1 1 d . . . O13 O 0.8912(3) 0.04777(9) -0.0997(3) 0.0229(7) Uani 1 1 d . . . O14 O 0.6839(3) 0.08297(10) -0.0968(2) 0.0248(7) Uani 1 1 d . . . O15 O 0.8182(3) 0.00737(9) 0.0842(2) 0.0229(6) Uani 1 1 d . . . O16 O 0.6160(3) 0.04367(10) 0.0992(3) 0.0241(7) Uani 1 1 d . . . O17 O 0.3646(3) 0.04900(10) -0.1090(3) 0.0290(7) Uani 1 1 d . . . O18 O 0.1643(3) 0.01197(9) -0.1070(3) 0.0239(7) Uani 1 1 d . . . O19 O 0.3003(3) 0.07793(9) 0.1007(3) 0.0241(7) Uani 1 1 d . . . O20 O 0.0901(3) 0.04411(9) 0.0897(2) 0.0208(6) Uani 1 1 d . . . O21 O 0.4171(3) 0.14371(10) -0.0806(3) 0.0240(7) Uani 1 1 d . . . O22 O 0.4113(3) 0.21149(9) -0.0555(2) 0.0225(6) Uani 1 1 d . . . O23 O 0.5711(3) 0.13732(10) 0.1163(3) 0.0248(7) Uani 1 1 d . . . O24 O 0.5671(3) 0.20561(9) 0.1309(2) 0.0219(6) Uani 1 1 d . . . O100 O 0.3568(3) 0.87085(9) 0.4972(3) 0.0289(7) Uani 1 1 d . . . O101 O 0.0719(3) 0.88164(10) 0.4418(3) 0.0301(7) Uani 1 1 d . . . O200 O -0.0650(4) 0.65313(10) 0.5414(3) 0.0304(7) Uani 1 1 d . . . O201 O 0.2233(3) 0.67153(11) 0.5122(3) 0.0301(7) Uani 1 1 d . . . C1M C 0.1817(7) 0.9205(2) 0.6983(5) 0.0611(19) Uani 1 1 d . . . H1M1 H 0.1776 0.9385 0.7648 0.092 Uiso 1 1 calc R . . H1M2 H 0.2514 0.8985 0.7124 0.092 Uiso 1 1 calc R . . H1M3 H 0.0864 0.9086 0.6839 0.092 Uiso 1 1 calc R . . O1M O 0.2248(4) 0.94375(11) 0.6025(3) 0.0375(8) Uani 1 1 d . . . C2M C 0.3189(6) 0.83901(17) 0.2501(5) 0.0492(15) Uani 1 1 d . . . H2M1 H 0.3295 0.8309 0.1706 0.074 Uiso 1 1 calc R . . H2M2 H 0.2444 0.8221 0.2852 0.074 Uiso 1 1 calc R . . H2M3 H 0.4105 0.8350 0.2904 0.074 Uiso 1 1 calc R . . O2M O 0.2782(3) 0.88142(10) 0.2560(3) 0.0306(7) Uani 1 1 d . . . C3M C 0.5481(9) 0.0133(2) 0.6743(7) 0.083(3) Uani 1 1 d . . . H3M1 H 0.5639 0.0394 0.7140 0.124 Uiso 1 1 calc R . . H3M2 H 0.5691 0.0168 0.5937 0.124 Uiso 1 1 calc R . . H3M3 H 0.6116 -0.0077 0.7066 0.124 Uiso 1 1 calc R . . O3M O 0.4066(5) 0.00140(17) 0.6864(4) 0.0760(16) Uani 1 1 d . . . N1A N 0.0267(5) 0.73965(13) 0.4731(4) 0.0349(9) Uani 1 1 d . . . C1A C 0.0681(5) 0.76587(16) 0.5306(4) 0.0333(11) Uani 1 1 d . . . C2A C 0.1222(8) 0.79883(17) 0.6021(5) 0.0563(18) Uani 1 1 d . . . H2A1 H 0.2097 0.7897 0.6416 0.084 Uiso 1 1 calc R . . H2A2 H 0.0490 0.8062 0.6577 0.084 Uiso 1 1 calc R . . H2A3 H 0.1442 0.8228 0.5552 0.084 Uiso 1 1 calc R . . N2A N 0.0892(5) 0.59878(14) 0.3808(4) 0.0398(10) Uani 1 1 d . . . C3A C 0.0665(6) 0.56386(18) 0.3690(4) 0.0411(13) Uani 1 1 d . . . C4A C 0.0383(8) 0.51974(17) 0.3530(5) 0.0577(17) Uani 1 1 d . . . H4A1 H 0.0869 0.5101 0.2847 0.087 Uiso 1 1 calc R . . H4A2 H -0.0656 0.5152 0.3448 0.087 Uiso 1 1 calc R . . H4A3 H 0.0746 0.5045 0.4189 0.087 Uiso 1 1 calc R . . N3A N 0.2330(5) 0.52561(13) 0.6027(4) 0.0374(10) Uani 1 1 d . . . C6A C 0.1996(5) 0.55422(15) 0.6511(4) 0.0298(10) Uani 1 1 d . . . C5A C 0.1574(6) 0.59192(15) 0.7098(4) 0.0353(11) Uani 1 1 d . . . H5A1 H 0.2427 0.6048 0.7439 0.053 Uiso 1 1 calc R . . H5A2 H 0.0883 0.5852 0.7692 0.053 Uiso 1 1 calc R . . H5A3 H 0.1128 0.6109 0.6555 0.053 Uiso 1 1 calc R . . N4A N -0.0445(12) 0.6539(2) 0.9295(5) 0.135(4) Uani 1 1 d . . . C7A C 0.0582(7) 0.70206(17) 0.7772(5) 0.0452(14) Uani 1 1 d . . . H7A1 H 0.0540 0.6885 0.7031 0.068 Uiso 1 1 calc R . . H7A2 H 0.1583 0.7091 0.7957 0.068 Uiso 1 1 calc R . . H7A3 H 0.0000 0.7271 0.7750 0.068 Uiso 1 1 calc R . . C8A C 0.0037(9) 0.6750(2) 0.8613(5) 0.067(2) Uani 1 1 d . . . N5A N 0.525(2) 0.9702(4) 0.9386(17) 0.133(7) Uiso 0.50 1 d PD . . C9A C 0.5451(13) 0.8975(3) 0.8900(10) 0.048(3) Uiso 0.50 1 d PD . . H9A1 H 0.5091 0.8948 0.8120 0.072 Uiso 0.50 1 calc PR . . H9A2 H 0.5003 0.8765 0.9375 0.072 Uiso 0.50 1 calc PR . . H9A3 H 0.6497 0.8939 0.8913 0.072 Uiso 0.50 1 calc PR . . C10A C 0.5124(12) 0.9348(3) 0.9297(10) 0.041(3) Uiso 0.50 1 d PD . . 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 Cr1 0.0206(3) 0.0170(3) 0.0196(3) -0.0013(3) -0.0005(3) 0.0010(3) Cr2 0.0197(3) 0.0180(3) 0.0223(3) -0.0007(3) 0.0005(3) 0.0018(3) Mn1 0.0207(3) 0.0179(3) 0.0272(4) 0.0009(3) -0.0025(3) 0.0013(3) Mn2 0.0206(3) 0.0182(3) 0.0254(3) -0.0014(3) -0.0021(3) 0.0018(2) Mn3 0.0269(3) 0.0194(3) 0.0278(4) 0.0043(3) -0.0013(3) -0.0010(3) Mn4 0.0302(3) 0.0312(4) 0.0166(3) 0.0060(3) -0.0052(3) -0.0066(3) C1 0.024(2) 0.0146(19) 0.020(2) -0.0024(16) 0.0006(17) 0.0076(16) C2 0.023(2) 0.017(2) 0.017(2) -0.0005(16) -0.0022(17) 0.0071(16) C3 0.032(2) 0.0143(19) 0.017(2) 0.0002(16) -0.0007(18) -0.0041(17) C4 0.0216(19) 0.0140(19) 0.022(2) -0.0032(16) 0.0005(17) -0.0039(16) C5 0.0192(18) 0.022(2) 0.017(2) 0.0005(17) -0.0033(16) -0.0019(17) C6 0.0155(17) 0.023(2) 0.025(2) 0.0025(18) -0.0021(16) -0.0013(17) C7 0.027(2) 0.016(2) 0.018(2) 0.0000(16) -0.0013(17) -0.0037(17) C8 0.022(2) 0.0163(19) 0.020(2) 0.0013(17) -0.0002(17) -0.0015(16) C9 0.020(2) 0.0185(19) 0.022(2) -0.0042(17) 0.0030(16) 0.0058(16) C10 0.024(2) 0.0157(19) 0.019(2) -0.0038(16) -0.0024(17) 0.0035(16) C11 0.0143(16) 0.022(2) 0.018(2) -0.0017(16) -0.0033(15) 0.0051(16) C12 0.0146(16) 0.0206(19) 0.020(2) 0.0001(16) -0.0041(16) 0.0047(16) C100 0.030(2) 0.033(2) 0.019(2) -0.0009(19) -0.0019(18) 0.000(2) C101 0.038(3) 0.041(3) 0.035(3) 0.013(2) -0.011(2) -0.005(2) C102 0.045(3) 0.064(4) 0.038(3) 0.026(3) -0.012(2) 0.004(3) C103 0.029(3) 0.079(4) 0.028(3) 0.006(3) -0.013(2) -0.008(3) C104 0.037(3) 0.050(3) 0.022(2) -0.011(2) -0.002(2) -0.005(3) C105 0.033(2) 0.039(3) 0.018(2) -0.007(2) 0.0008(18) -0.001(2) C106 0.024(2) 0.032(2) 0.025(2) -0.012(2) 0.0014(18) -0.0058(19) C107 0.035(3) 0.022(2) 0.059(4) 0.009(2) 0.006(3) -0.001(2) C108 0.040(3) 0.054(4) 0.072(4) 0.026(3) 0.002(3) 0.006(3) C109 0.031(3) 0.023(2) 0.076(4) 0.011(3) 0.008(3) 0.001(2) C110 0.032(2) 0.025(2) 0.025(2) 0.0081(18) 0.0078(19) 0.0087(19) C111 0.028(2) 0.025(2) 0.019(2) 0.0022(17) 0.0070(17) 0.0036(18) C112 0.032(2) 0.025(2) 0.022(2) 0.0022(17) 0.0014(18) 0.0094(19) C113 0.028(2) 0.047(3) 0.022(2) -0.008(2) 0.0002(19) 0.006(2) C114 0.034(2) 0.034(3) 0.028(3) 0.001(2) 0.002(2) 0.001(2) C115 0.036(2) 0.025(2) 0.030(2) 0.0017(19) -0.005(2) 0.0011(19) C116 0.030(2) 0.023(2) 0.022(2) 0.0038(18) 0.0048(18) -0.0009(18) C200 0.033(2) 0.029(2) 0.023(2) 0.0078(19) -0.0004(19) -0.002(2) C201 0.041(3) 0.049(3) 0.022(2) 0.012(2) -0.005(2) -0.014(2) C202 0.044(3) 0.068(4) 0.033(3) 0.021(3) 0.002(2) -0.015(3) C203 0.043(3) 0.059(4) 0.036(3) 0.016(3) -0.003(3) -0.021(3) C204 0.036(3) 0.051(3) 0.025(3) 0.012(2) -0.002(2) -0.012(2) C205 0.033(2) 0.030(2) 0.022(2) 0.0083(19) -0.0047(19) -0.009(2) C206 0.037(2) 0.032(2) 0.017(2) 0.0035(18) -0.0093(19) -0.010(2) C207 0.034(2) 0.054(3) 0.017(2) 0.012(2) -0.0057(19) -0.015(2) C208 0.040(3) 0.050(3) 0.033(3) 0.018(2) -0.011(2) -0.008(3) C209 0.038(2) 0.060(4) 0.015(2) 0.010(2) -0.006(2) -0.012(3) C210 0.034(2) 0.035(3) 0.019(2) 0.0085(19) -0.0031(19) -0.004(2) C211 0.034(2) 0.031(2) 0.025(2) 0.004(2) -0.0018(19) -0.006(2) C212 0.044(3) 0.045(3) 0.031(3) 0.003(2) -0.002(2) -0.019(3) C213 0.036(3) 0.054(4) 0.046(3) -0.001(3) -0.006(2) -0.020(3) C214 0.037(3) 0.056(4) 0.036(3) 0.001(3) -0.014(2) -0.011(3) C215 0.037(3) 0.050(3) 0.019(2) 0.002(2) -0.008(2) -0.006(2) C216 0.035(2) 0.033(3) 0.021(2) -0.0004(19) -0.0060(19) 0.003(2) N10 0.034(2) 0.0202(18) 0.027(2) -0.0007(15) 0.0073(17) -0.0036(16) N11 0.031(2) 0.0208(18) 0.033(2) 0.0092(16) 0.0051(17) 0.0037(16) N21 0.0310(19) 0.038(2) 0.0159(18) 0.0053(16) -0.0068(15) -0.0037(17) N20 0.0318(18) 0.0306(19) 0.0191(18) 0.0070(16) -0.0041(15) -0.0095(18) O1 0.0254(15) 0.0206(16) 0.0245(16) -0.0066(13) 0.0000(13) -0.0013(13) O2 0.0262(15) 0.0183(14) 0.0209(15) -0.0057(12) 0.0068(13) 0.0003(12) O3 0.0212(14) 0.0242(16) 0.0257(16) -0.0042(13) 0.0028(13) 0.0045(13) O4 0.0238(14) 0.0224(15) 0.0210(15) -0.0071(13) 0.0002(12) -0.0030(13) O5 0.0247(15) 0.0235(16) 0.0204(15) 0.0010(13) 0.0045(12) 0.0007(13) O6 0.0270(15) 0.0220(16) 0.0285(17) 0.0088(13) 0.0024(13) 0.0009(13) O7 0.0233(14) 0.0190(14) 0.0239(15) 0.0061(13) 0.0007(12) 0.0020(13) O8 0.0205(14) 0.0223(15) 0.0265(16) 0.0065(13) 0.0010(13) 0.0001(12) O9 0.0260(15) 0.0234(16) 0.0247(16) -0.0007(13) -0.0076(13) -0.0021(13) O10 0.0222(15) 0.0205(15) 0.0243(16) 0.0030(13) -0.0041(12) 0.0001(12) O11 0.0256(16) 0.0226(16) 0.0280(17) -0.0020(13) -0.0089(13) 0.0009(13) O12 0.0225(14) 0.0165(14) 0.0229(15) -0.0012(12) -0.0062(12) 0.0014(12) O13 0.0252(16) 0.0237(16) 0.0200(16) 0.0053(13) 0.0054(13) 0.0021(13) O14 0.0292(16) 0.0243(16) 0.0208(15) 0.0048(13) 0.0009(13) 0.0036(14) O15 0.0214(14) 0.0232(16) 0.0241(16) 0.0070(13) 0.0010(12) 0.0028(12) O16 0.0234(15) 0.0237(16) 0.0255(17) 0.0025(13) 0.0070(13) 0.0024(13) O17 0.0252(16) 0.0354(18) 0.0263(17) -0.0117(14) 0.0040(14) -0.0071(14) O18 0.0236(15) 0.0216(16) 0.0264(16) -0.0109(13) 0.0015(13) 0.0009(12) O19 0.0236(15) 0.0257(16) 0.0229(16) -0.0068(13) -0.0006(12) 0.0019(13) O20 0.0216(14) 0.0196(14) 0.0213(15) -0.0033(12) 0.0022(12) 0.0010(12) O21 0.0253(15) 0.0256(16) 0.0209(16) -0.0045(13) -0.0078(12) 0.0033(13) O22 0.0264(15) 0.0185(15) 0.0225(15) 0.0018(12) -0.0079(12) 0.0008(12) O23 0.0262(16) 0.0248(16) 0.0232(16) 0.0033(13) -0.0108(13) 0.0022(13) O24 0.0278(15) 0.0198(15) 0.0178(15) -0.0051(12) -0.0077(12) 0.0010(12) O100 0.0325(17) 0.0219(15) 0.0322(18) 0.0035(13) -0.0107(14) 0.0022(14) O101 0.0265(16) 0.0267(17) 0.0371(19) 0.0109(14) -0.0045(14) -0.0035(13) O200 0.0357(17) 0.0336(18) 0.0218(16) 0.0065(13) -0.0016(14) -0.0085(15) O201 0.0325(16) 0.0381(18) 0.0196(16) 0.0083(14) -0.0035(13) -0.0058(16) C1M 0.079(5) 0.072(5) 0.033(3) 0.006(3) 0.011(3) -0.033(4) O1M 0.048(2) 0.038(2) 0.0266(18) 0.0004(16) 0.0089(16) -0.0023(17) C2M 0.057(4) 0.036(3) 0.053(4) -0.016(3) -0.021(3) 0.016(3) O2M 0.0313(17) 0.0287(17) 0.0316(18) -0.0075(14) -0.0070(14) 0.0048(14) C3M 0.115(7) 0.062(5) 0.072(5) -0.028(4) 0.047(5) -0.020(5) O3M 0.068(3) 0.102(4) 0.059(3) -0.040(3) 0.024(2) -0.038(3) N1A 0.040(2) 0.033(2) 0.031(2) 0.0039(19) -0.0051(19) -0.0051(19) C1A 0.037(3) 0.034(3) 0.029(3) 0.009(2) -0.001(2) -0.001(2) C2A 0.096(5) 0.030(3) 0.042(3) 0.001(3) -0.012(3) -0.018(3) N2A 0.050(3) 0.031(2) 0.039(3) 0.000(2) 0.002(2) 0.000(2) C3A 0.052(3) 0.043(3) 0.028(3) 0.000(2) -0.001(2) 0.002(3) C4A 0.086(5) 0.034(3) 0.053(4) 0.004(3) -0.003(4) -0.012(3) N3A 0.040(2) 0.032(2) 0.041(3) 0.004(2) 0.005(2) 0.0004(19) C6A 0.032(2) 0.032(3) 0.026(2) 0.010(2) -0.001(2) -0.001(2) C5A 0.049(3) 0.026(2) 0.031(3) 0.004(2) -0.004(2) 0.003(2) N4A 0.267(11) 0.104(6) 0.033(3) -0.013(4) 0.007(5) -0.105(7) C7A 0.061(4) 0.041(3) 0.034(3) -0.004(2) -0.005(3) 0.004(3) C8A 0.106(6) 0.068(5) 0.028(3) -0.019(3) 0.000(4) -0.027(4) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cr1 O5 1.973(3) . ? Cr1 O22 1.977(3) . ? Cr1 O24 1.978(3) . ? Cr1 O4 1.978(3) . ? Cr1 O7 1.985(3) . ? Cr1 O2 1.986(3) . ? Cr2 O20 1.966(3) 1_655 ? Cr2 O13 1.972(3) . ? Cr2 O15 1.977(3) . ? Cr2 O12 1.982(3) . ? Cr2 O18 1.987(3) 1_655 ? Cr2 O10 1.992(3) . ? Mn1 O6 2.143(3) 1_655 ? Mn1 O9 2.153(3) 2_755 ? Mn1 O3 2.153(3) . ? Mn1 O1 2.175(3) . ? Mn1 O8 2.200(3) 1_655 ? Mn1 O11 2.203(3) 2_755 ? Mn2 O14 2.158(3) . ? Mn2 O19 2.159(3) . ? Mn2 O21 2.161(3) . ? Mn2 O16 2.172(3) . ? Mn2 O23 2.187(3) . ? Mn2 O17 2.196(3) . ? Mn3 O101 1.878(3) . ? Mn3 O100 1.878(3) . ? Mn3 N10 1.978(4) . ? Mn3 N11 1.978(4) . ? Mn3 O1M 2.300(3) . ? Mn3 O2M 2.301(3) . ? Mn4 O201 1.873(3) . ? Mn4 O200 1.883(3) . ? Mn4 N21 1.966(4) . ? Mn4 N20 1.973(4) . ? Mn4 N2A 2.338(4) . ? Mn4 N1A 2.414(4) . ? C1 O3 1.238(5) . ? C1 O4 1.276(5) . ? C1 C2 1.546(6) . ? C2 O1 1.232(5) . ? C2 O2 1.272(5) . ? C3 O6 1.224(5) . ? C3 O5 1.276(5) . ? C3 C4 1.553(6) . ? C4 O8 1.235(5) . ? C4 O7 1.266(5) . ? C5 O9 1.229(5) . ? C5 O10 1.265(5) . ? C5 C6 1.536(5) . ? C6 O11 1.257(5) . ? C6 O12 1.265(5) . ? C7 O16 1.226(5) . ? C7 O15 1.274(5) . ? C7 C8 1.555(5) . ? C8 O14 1.234(5) . ? C8 O13 1.270(5) . ? C9 O17 1.227(5) . ? C9 O18 1.273(5) . ? C9 C10 1.540(5) . ? C10 O19 1.231(5) . ? C10 O20 1.283(5) . ? C11 O21 1.236(5) . ? C11 O22 1.255(5) . ? C11 C12 1.551(5) . ? C12 O23 1.243(5) . ? C12 O24 1.261(5) . ? C100 O100 1.304(5) . ? C100 C101 1.396(7) . ? C100 C105 1.425(7) . ? C101 C102 1.389(7) . ? C101 H101 0.9500 . ? C102 C103 1.381(8) . ? C102 H102 0.9500 . ? C103 C104 1.372(8) . ? C103 H103 0.9500 . ? C104 C105 1.406(7) . ? C104 H104 0.9500 . ? C105 C106 1.431(7) . ? C106 N10 1.304(6) . ? C106 H106 0.9500 . ? C107 C108 1.449(9) . ? C107 N10 1.484(6) . ? C107 C109 1.536(7) . ? C107 H107 1.0000 . ? C108 H10A 0.9800 . ? C108 H10B 0.9800 . ? C108 H10C 0.9800 . ? C109 N11 1.480(6) . ? C109 H10D 0.9900 . ? C109 H10E 0.9900 . ? C110 N11 1.286(6) . ? C110 C111 1.429(6) . ? C110 H110 0.9500 . ? C111 C112 1.407(6) . ? C111 C116 1.422(6) . ? C112 C113 1.375(7) . ? C112 H112 0.9500 . ? C113 C114 1.388(7) . ? C113 H113 0.9500 . ? C114 C115 1.379(7) . ? C114 H114 0.9500 . ? C115 C116 1.405(6) . ? C115 H115 0.9500 . ? C116 O101 1.322(5) . ? C200 O200 1.328(5) . ? C200 C205 1.405(6) . ? C200 C201 1.429(6) . ? C201 C202 1.379(7) . ? C201 H201 0.9500 . ? C202 C203 1.383(7) . ? C202 H202 0.9500 . ? C203 C204 1.381(7) . ? C203 H203 0.9500 . ? C204 C205 1.424(6) . ? C204 H204 0.9500 . ? C205 C206 1.432(6) . ? C206 N20 1.303(6) . ? C206 H206 0.9500 . ? C207 N20 1.472(6) . ? C207 C208 1.497(7) . ? C207 C209 1.536(7) . ? C207 H207 1.0000 . ? C208 H20A 0.9800 . ? C208 H20B 0.9800 . ? C208 H20C 0.9800 . ? C209 N21 1.487(6) . ? C209 H20D 0.9900 . ? C209 H20E 0.9900 . ? C210 N21 1.290(6) . ? C210 C211 1.435(6) . ? C210 H210 0.9500 . ? C211 C212 1.404(7) . ? C211 C216 1.426(6) . ? C212 C213 1.376(7) . ? C212 H212 0.9500 . ? C213 C214 1.389(8) . ? C213 H213 0.9500 . ? C214 C215 1.386(7) . ? C214 H214 0.9500 . ? C215 C216 1.396(6) . ? C215 H215 0.9500 . ? C216 O201 1.329(6) . ? O6 Mn1 2.143(3) 1_455 ? O8 Mn1 2.200(3) 1_455 ? O9 Mn1 2.153(3) 2_745 ? O11 Mn1 2.203(3) 2_745 ? O18 Cr2 1.987(3) 1_455 ? O20 Cr2 1.966(3) 1_455 ? C1M O1M 1.422(6) . ? C1M H1M1 0.9800 . ? C1M H1M2 0.9800 . ? C1M H1M3 0.9800 . ? C2M O2M 1.434(6) . ? C2M H2M1 0.9800 . ? C2M H2M2 0.9800 . ? C2M H2M3 0.9800 . ? C3M O3M 1.380(8) . ? C3M H3M1 0.9800 . ? C3M H3M2 0.9800 . ? C3M H3M3 0.9800 . ? N1A C1A 1.154(6) . ? C1A C2A 1.452(7) . ? C2A H2A1 0.9800 . ? C2A H2A2 0.9800 . ? C2A H2A3 0.9800 . ? N2A C3A 1.164(7) . ? C3A C4A 1.472(8) . ? C4A H4A1 0.9800 . ? C4A H4A2 0.9800 . ? C4A H4A3 0.9800 . ? N3A C6A 1.137(6) . ? C6A C5A 1.465(7) . ? C5A H5A1 0.9800 . ? C5A H5A2 0.9800 . ? C5A H5A3 0.9800 . ? N4A C8A 1.154(9) . ? C7A C8A 1.423(9) . ? C7A H7A1 0.9800 . ? C7A H7A2 0.9800 . ? C7A H7A3 0.9800 . ? N5A C10A 1.162(13) . ? C9A C10A 1.338(12) . ? C9A H9A1 0.9800 . ? C9A H9A2 0.9800 . ? C9A H9A3 0.9800 . ? 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 Cr1 O22 90.95(12) . . ? O5 Cr1 O24 173.48(13) . . ? O22 Cr1 O24 83.30(12) . . ? O5 Cr1 O4 92.39(13) . . ? O22 Cr1 O4 90.41(12) . . ? O24 Cr1 O4 90.75(13) . . ? O5 Cr1 O7 83.56(12) . . ? O22 Cr1 O7 93.37(13) . . ? O24 Cr1 O7 93.66(12) . . ? O4 Cr1 O7 174.50(13) . . ? O5 Cr1 O2 92.20(13) . . ? O22 Cr1 O2 172.90(13) . . ? O24 Cr1 O2 93.85(12) . . ? O4 Cr1 O2 83.12(12) . . ? O7 Cr1 O2 93.30(12) . . ? O20 Cr2 O13 94.40(13) 1_655 . ? O20 Cr2 O15 90.34(12) 1_655 . ? O13 Cr2 O15 83.68(12) . . ? O20 Cr2 O12 90.61(12) 1_655 . ? O13 Cr2 O12 174.56(13) . . ? O15 Cr2 O12 94.19(12) . . ? O20 Cr2 O18 83.99(12) 1_655 1_655 ? O13 Cr2 O18 89.82(13) . 1_655 ? O15 Cr2 O18 171.03(13) . 1_655 ? O12 Cr2 O18 92.81(13) . 1_655 ? O20 Cr2 O10 172.47(13) 1_655 . ? O13 Cr2 O10 92.44(12) . . ? O15 Cr2 O10 93.54(13) . . ? O12 Cr2 O10 82.68(12) . . ? O18 Cr2 O10 92.89(12) 1_655 . ? O6 Mn1 O9 90.76(12) 1_655 2_755 ? O6 Mn1 O3 95.78(12) 1_655 . ? O9 Mn1 O3 169.70(12) 2_755 . ? O6 Mn1 O1 167.13(11) 1_655 . ? O9 Mn1 O1 97.24(12) 2_755 . ? O3 Mn1 O1 77.81(11) . . ? O6 Mn1 O8 77.31(11) 1_655 1_655 ? O9 Mn1 O8 97.40(11) 2_755 1_655 ? O3 Mn1 O8 91.81(12) . 1_655 ? O1 Mn1 O8 91.62(11) . 1_655 ? O6 Mn1 O11 96.18(12) 1_655 2_755 ? O9 Mn1 O11 77.04(12) 2_755 2_755 ? O3 Mn1 O11 94.31(11) . 2_755 ? O1 Mn1 O11 95.43(12) . 2_755 ? O8 Mn1 O11 171.50(12) 1_655 2_755 ? O14 Mn2 O19 165.60(12) . . ? O14 Mn2 O21 94.78(12) . . ? O19 Mn2 O21 96.55(12) . . ? O14 Mn2 O16 77.96(11) . . ? O19 Mn2 O16 92.91(11) . . ? O21 Mn2 O16 164.93(12) . . ? O14 Mn2 O23 97.13(12) . . ? O19 Mn2 O23 93.96(12) . . ? O21 Mn2 O23 77.63(11) . . ? O16 Mn2 O23 90.07(11) . . ? O14 Mn2 O17 93.39(12) . . ? O19 Mn2 O17 77.35(11) . . ? O21 Mn2 O17 92.19(12) . . ? O16 Mn2 O17 101.33(13) . . ? O23 Mn2 O17 165.89(12) . . ? O101 Mn3 O100 93.83(14) . . ? O101 Mn3 N10 173.71(16) . . ? O100 Mn3 N10 92.46(16) . . ? O101 Mn3 N11 91.54(15) . . ? O100 Mn3 N11 174.62(16) . . ? N10 Mn3 N11 82.17(16) . . ? O101 Mn3 O1M 95.55(14) . . ? O100 Mn3 O1M 89.32(14) . . ? N10 Mn3 O1M 84.60(14) . . ? N11 Mn3 O1M 90.39(15) . . ? O101 Mn3 O2M 88.38(14) . . ? O100 Mn3 O2M 89.31(13) . . ? N10 Mn3 O2M 91.62(14) . . ? N11 Mn3 O2M 90.62(14) . . ? O1M Mn3 O2M 175.92(13) . . ? O201 Mn4 O200 95.04(14) . . ? O201 Mn4 N21 90.97(14) . . ? O200 Mn4 N21 173.92(15) . . ? O201 Mn4 N20 172.54(15) . . ? O200 Mn4 N20 92.36(15) . . ? N21 Mn4 N20 81.61(15) . . ? O201 Mn4 N2A 93.59(16) . . ? O200 Mn4 N2A 88.82(15) . . ? N21 Mn4 N2A 91.70(16) . . ? N20 Mn4 N2A 87.47(17) . . ? O201 Mn4 N1A 84.39(15) . . ? O200 Mn4 N1A 89.70(14) . . ? N21 Mn4 N1A 89.99(16) . . ? N20 Mn4 N1A 94.75(16) . . ? N2A Mn4 N1A 177.39(15) . . ? O3 C1 O4 126.1(4) . . ? O3 C1 C2 118.9(4) . . ? O4 C1 C2 115.0(4) . . ? O1 C2 O2 126.9(4) . . ? O1 C2 C1 117.8(4) . . ? O2 C2 C1 115.3(4) . . ? O6 C3 O5 126.7(4) . . ? O6 C3 C4 118.5(4) . . ? O5 C3 C4 114.8(4) . . ? O8 C4 O7 126.5(4) . . ? O8 C4 C3 117.8(4) . . ? O7 C4 C3 115.7(4) . . ? O9 C5 O10 126.2(4) . . ? O9 C5 C6 118.1(4) . . ? O10 C5 C6 115.6(4) . . ? O11 C6 O12 126.3(4) . . ? O11 C6 C5 118.4(4) . . ? O12 C6 C5 115.4(4) . . ? O16 C7 O15 126.0(4) . . ? O16 C7 C8 119.2(4) . . ? O15 C7 C8 114.7(4) . . ? O14 C8 O13 127.1(4) . . ? O14 C8 C7 117.5(3) . . ? O13 C8 C7 115.4(3) . . ? O17 C9 O18 125.0(4) . . ? O17 C9 C10 118.9(4) . . ? O18 C9 C10 116.1(4) . . ? O19 C10 O20 126.5(4) . . ? O19 C10 C9 118.4(4) . . ? O20 C10 C9 115.1(3) . . ? O21 C11 O22 126.8(4) . . ? O21 C11 C12 118.4(4) . . ? O22 C11 C12 114.8(4) . . ? O23 C12 O24 125.9(4) . . ? O23 C12 C11 118.2(4) . . ? O24 C12 C11 115.9(3) . . ? O100 C100 C101 118.5(4) . . ? O100 C100 C105 124.2(4) . . ? C101 C100 C105 117.2(4) . . ? C102 C101 C100 122.1(5) . . ? C102 C101 H101 118.9 . . ? C100 C101 H101 118.9 . . ? C103 C102 C101 120.2(5) . . ? C103 C102 H102 119.9 . . ? C101 C102 H102 119.9 . . ? C104 C103 C102 119.4(5) . . ? C104 C103 H103 120.3 . . ? C102 C103 H103 120.3 . . ? C103 C104 C105 121.6(5) . . ? C103 C104 H104 119.2 . . ? C105 C104 H104 119.2 . . ? C104 C105 C100 119.5(5) . . ? C104 C105 C106 117.6(5) . . ? C100 C105 C106 122.9(4) . . ? N10 C106 C105 124.8(4) . . ? N10 C106 H106 117.6 . . ? C105 C106 H106 117.6 . . ? C108 C107 N10 112.1(4) . . ? C108 C107 C109 112.6(5) . . ? N10 C107 C109 106.3(4) . . ? C108 C107 H107 108.6 . . ? N10 C107 H107 108.6 . . ? C109 C107 H107 108.6 . . ? C107 C108 H10A 109.5 . . ? C107 C108 H10B 109.5 . . ? H10A C108 H10B 109.5 . . ? C107 C108 H10C 109.5 . . ? H10A C108 H10C 109.5 . . ? H10B C108 H10C 109.5 . . ? N11 C109 C107 106.5(4) . . ? N11 C109 H10D 110.4 . . ? C107 C109 H10D 110.4 . . ? N11 C109 H10E 110.4 . . ? C107 C109 H10E 110.4 . . ? H10D C109 H10E 108.6 . . ? N11 C110 C111 125.0(4) . . ? N11 C110 H110 117.5 . . ? C111 C110 H110 117.5 . . ? C112 C111 C116 119.4(4) . . ? C112 C111 C110 117.9(4) . . ? C116 C111 C110 122.8(4) . . ? C113 C112 C111 120.8(4) . . ? C113 C112 H112 119.6 . . ? C111 C112 H112 119.6 . . ? C112 C113 C114 119.9(4) . . ? C112 C113 H113 120.1 . . ? C114 C113 H113 120.1 . . ? C115 C114 C113 120.8(5) . . ? C115 C114 H114 119.6 . . ? C113 C114 H114 119.6 . . ? C114 C115 C116 120.7(4) . . ? C114 C115 H115 119.7 . . ? C116 C115 H115 119.7 . . ? O101 C116 C115 118.7(4) . . ? O101 C116 C111 122.9(4) . . ? C115 C116 C111 118.4(4) . . ? O200 C200 C205 123.8(4) . . ? O200 C200 C201 117.8(4) . . ? C205 C200 C201 118.4(4) . . ? C202 C201 C200 119.8(5) . . ? C202 C201 H201 120.1 . . ? C200 C201 H201 120.1 . . ? C201 C202 C203 122.2(5) . . ? C201 C202 H202 118.9 . . ? C203 C202 H202 118.9 . . ? C204 C203 C202 119.1(5) . . ? C204 C203 H203 120.4 . . ? C202 C203 H203 120.4 . . ? C203 C204 C205 120.7(5) . . ? C203 C204 H204 119.6 . . ? C205 C204 H204 119.6 . . ? C200 C205 C204 119.8(4) . . ? C200 C205 C206 123.4(4) . . ? C204 C205 C206 116.9(4) . . ? N20 C206 C205 125.1(4) . . ? N20 C206 H206 117.4 . . ? C205 C206 H206 117.4 . . ? N20 C207 C208 110.9(4) . . ? N20 C207 C209 105.1(4) . . ? C208 C207 C209 113.7(4) . . ? N20 C207 H207 109.0 . . ? C208 C207 H207 109.0 . . ? C209 C207 H207 109.0 . . ? C207 C208 H20A 109.5 . . ? C207 C208 H20B 109.5 . . ? H20A C208 H20B 109.5 . . ? C207 C208 H20C 109.5 . . ? H20A C208 H20C 109.5 . . ? H20B C208 H20C 109.5 . . ? N21 C209 C207 106.1(4) . . ? N21 C209 H20D 110.5 . . ? C207 C209 H20D 110.5 . . ? N21 C209 H20E 110.5 . . ? C207 C209 H20E 110.5 . . ? H20D C209 H20E 108.7 . . ? N21 C210 C211 123.8(4) . . ? N21 C210 H210 118.1 . . ? C211 C210 H210 118.1 . . ? C212 C211 C216 119.4(4) . . ? C212 C211 C210 117.9(4) . . ? C216 C211 C210 122.6(4) . . ? C213 C212 C211 121.7(5) . . ? C213 C212 H212 119.2 . . ? C211 C212 H212 119.2 . . ? C212 C213 C214 118.3(5) . . ? C212 C213 H213 120.9 . . ? C214 C213 H213 120.9 . . ? C215 C214 C213 122.0(5) . . ? C215 C214 H214 119.0 . . ? C213 C214 H214 119.0 . . ? C214 C215 C216 120.4(5) . . ? C214 C215 H215 119.8 . . ? C216 C215 H215 119.8 . . ? O201 C216 C215 118.5(4) . . ? O201 C216 C211 123.2(4) . . ? C215 C216 C211 118.2(5) . . ? C106 N10 C107 120.5(4) . . ? C106 N10 Mn3 125.2(3) . . ? C107 N10 Mn3 114.3(3) . . ? C110 N11 C109 121.1(4) . . ? C110 N11 Mn3 125.5(3) . . ? C109 N11 Mn3 113.4(3) . . ? C210 N21 C209 120.1(4) . . ? C210 N21 Mn4 126.9(3) . . ? C209 N21 Mn4 113.0(3) . . ? C206 N20 C207 119.4(4) . . ? C206 N20 Mn4 125.0(3) . . ? C207 N20 Mn4 115.5(3) . . ? C2 O1 Mn1 112.8(3) . . ? C2 O2 Cr1 113.0(3) . . ? C1 O3 Mn1 112.7(3) . . ? C1 O4 Cr1 113.3(3) . . ? C3 O5 Cr1 113.2(3) . . ? C3 O6 Mn1 114.1(3) . 1_455 ? C4 O7 Cr1 112.7(3) . . ? C4 O8 Mn1 112.2(3) . 1_455 ? C5 O9 Mn1 114.6(3) . 2_745 ? C5 O10 Cr2 112.9(3) . . ? C6 O11 Mn1 111.8(3) . 2_745 ? C6 O12 Cr2 113.4(3) . . ? C8 O13 Cr2 113.0(3) . . ? C8 O14 Mn2 113.2(3) . . ? C7 O15 Cr2 113.1(3) . . ? C7 O16 Mn2 112.0(3) . . ? C9 O17 Mn2 111.8(3) . . ? C9 O18 Cr2 111.9(3) . 1_455 ? C10 O19 Mn2 113.2(3) . . ? C10 O20 Cr2 112.8(3) . 1_455 ? C11 O21 Mn2 113.3(3) . . ? C11 O22 Cr1 113.4(3) . . ? C12 O23 Mn2 112.4(3) . . ? C12 O24 Cr1 112.5(3) . . ? C100 O100 Mn3 128.1(3) . . ? C116 O101 Mn3 126.5(3) . . ? C200 O200 Mn4 127.8(3) . . ? C216 O201 Mn4 127.2(3) . . ? O1M C1M H1M1 109.5 . . ? O1M C1M H1M2 109.5 . . ? H1M1 C1M H1M2 109.5 . . ? O1M C1M H1M3 109.5 . . ? H1M1 C1M H1M3 109.5 . . ? H1M2 C1M H1M3 109.5 . . ? C1M O1M Mn3 119.4(3) . . ? O2M C2M H2M1 109.5 . . ? O2M C2M H2M2 109.5 . . ? H2M1 C2M H2M2 109.5 . . ? O2M C2M H2M3 109.5 . . ? H2M1 C2M H2M3 109.5 . . ? H2M2 C2M H2M3 109.5 . . ? C2M O2M Mn3 119.9(3) . . ? O3M C3M H3M1 109.5 . . ? O3M C3M H3M2 109.5 . . ? H3M1 C3M H3M2 109.5 . . ? O3M C3M H3M3 109.5 . . ? H3M1 C3M H3M3 109.5 . . ? H3M2 C3M H3M3 109.5 . . ? C1A N1A Mn4 145.0(4) . . ? N1A C1A C2A 179.2(6) . . ? C1A C2A H2A1 109.5 . . ? C1A C2A H2A2 109.5 . . ? H2A1 C2A H2A2 109.5 . . ? C1A C2A H2A3 109.5 . . ? H2A1 C2A H2A3 109.5 . . ? H2A2 C2A H2A3 109.5 . . ? C3A N2A Mn4 161.4(5) . . ? N2A C3A C4A 179.5(7) . . ? C3A C4A H4A1 109.5 . . ? C3A C4A H4A2 109.5 . . ? H4A1 C4A H4A2 109.5 . . ? C3A C4A H4A3 109.5 . . ? H4A1 C4A H4A3 109.5 . . ? H4A2 C4A H4A3 109.5 . . ? N3A C6A C5A 178.0(5) . . ? C6A C5A H5A1 109.5 . . ? C6A C5A H5A2 109.5 . . ? H5A1 C5A H5A2 109.5 . . ? C6A C5A H5A3 109.5 . . ? H5A1 C5A H5A3 109.5 . . ? H5A2 C5A H5A3 109.5 . . ? C8A C7A H7A1 109.5 . . ? C8A C7A H7A2 109.5 . . ? H7A1 C7A H7A2 109.5 . . ? C8A C7A H7A3 109.5 . . ? H7A1 C7A H7A3 109.5 . . ? H7A2 C7A H7A3 109.5 . . ? N4A C8A C7A 177.9(11) . . ? C10A C9A H9A1 109.5 . . ? C10A C9A H9A2 109.5 . . ? H9A1 C9A H9A2 109.5 . . ? C10A C9A H9A3 109.5 . . ? H9A1 C9A H9A3 109.5 . . ? H9A2 C9A H9A3 109.5 . . ? N5A C10A C9A 155.4(16) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.027 _refine_diff_density_min -0.559 _refine_diff_density_rms 0.097 data_700tri _database_code_depnum_ccdc_archive 'CCDC 915422' #TrackingRef 'S2_Cl1C25CrMn2H27O17N2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C103 H91 Cl3 Cr4 Mn8 N8 O66' _chemical_formula_weight 3250.71 _chemical_absolute_configuration syn 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' Cr Cr 0.3209 0.6236 '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' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' _cell_length_a 15.2780(8) _cell_length_b 15.5600(7) _cell_length_c 18.1740(10) _cell_angle_alpha 64.665(5) _cell_angle_beta 78.123(5) _cell_angle_gamma 61.048(5) _cell_volume 3416.9(3) _cell_formula_units_Z 1 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 11414 _cell_measurement_theta_min 2.8920 _cell_measurement_theta_max 28.3244 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.17 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.580 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1640 _exptl_absorpt_coefficient_mu 1.172 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7349 _exptl_absorpt_correction_T_max 0.8256 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'SuperNova (Mo) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Single source at offset), Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 16.0267 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 63888 _diffrn_reflns_av_R_equivalents 0.0547 _diffrn_reflns_av_unetI/netI 0.0909 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.90 _diffrn_reflns_theta_max 28.39 _reflns_number_total 33799 _reflns_number_gt 21970 _reflns_threshold_expression >2\s(I) _computing_data_Collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET) (compiled Jan 20 2011,15:58:25) ; _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Wingx (Farrugia, 1999)' _computing_publication_material 'Wingx (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. 6 restraints have been used to fix distances in disordered dichloromethane and methanol solvent molecules. ; _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^)+(0.1237P)^2^+1.5482P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.024(15) _refine_ls_number_reflns 33799 _refine_ls_number_parameters 1639 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.1206 _refine_ls_R_factor_gt 0.0777 _refine_ls_wR_factor_ref 0.2415 _refine_ls_wR_factor_gt 0.1964 _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_restrained_S_all 1.031 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0373(5) 0.3199(5) 0.4281(4) 0.0350(14) Uani 1 1 d . . . C2 C -0.0543(5) 0.3316(6) 0.4851(5) 0.0378(15) Uani 1 1 d . . . C3 C 0.1099(5) 0.3091(5) 0.6693(4) 0.0353(14) Uani 1 1 d . . . C4 C 0.1007(5) 0.2075(5) 0.7324(4) 0.0358(14) Uani 1 1 d . . . C5 C 0.2810(5) 0.3340(5) 0.8366(4) 0.0358(14) Uani 1 1 d . . . C6 C 0.1907(6) 0.4443(6) 0.8281(5) 0.0437(17) Uani 1 1 d . . . C7 C 0.4271(5) 0.3426(5) 0.9981(5) 0.0384(15) Uani 1 1 d . . . C8 C 0.5203(5) 0.3224(5) 0.9414(4) 0.0362(14) Uani 1 1 d . . . C9 C -0.4005(6) 1.0216(6) 0.2560(5) 0.0403(16) Uani 1 1 d . . . C10 C -0.4070(5) 0.9886(6) 0.1899(5) 0.0395(15) Uani 1 1 d . . . C11 C -0.2204(6) 0.6610(6) 0.3177(5) 0.0447(17) Uani 1 1 d . . . C12 C -0.3067(5) 0.6311(5) 0.3281(5) 0.0424(16) Uani 1 1 d . . . C13 C 0.0360(5) 0.2732(6) 0.9924(4) 0.0401(16) Uani 1 1 d . . . C14 C -0.0604(5) 0.3504(5) 0.9350(5) 0.0398(16) Uani 1 1 d . . . C15 C 0.3634(5) -0.3547(5) 0.7578(5) 0.0406(16) Uani 1 1 d . . . C16 C 0.3708(5) -0.3990(5) 0.6949(4) 0.0388(15) Uani 1 1 d . . . C17 C 0.5413(5) -0.2196(5) 0.4940(5) 0.0396(15) Uani 1 1 d . . . C18 C 0.4483(5) -0.1505(5) 0.4374(5) 0.0395(15) Uani 1 1 d . . . C19 C 0.2810(5) 0.0178(6) 0.5968(4) 0.0397(15) Uani 1 1 d . . . C20 C 0.1932(5) -0.0015(6) 0.5909(4) 0.0403(15) Uani 1 1 d . . . C21 C -0.2184(6) 0.1985(6) 0.1006(4) 0.0460(18) Uani 1 1 d . . . C22 C -0.3044(6) 0.3063(5) 0.1053(4) 0.0416(16) Uani 1 1 d . . . C23 C -0.1177(5) 0.3259(5) 0.2349(4) 0.0379(15) Uani 1 1 d . . . C24 C -0.1252(5) 0.4328(5) 0.1672(4) 0.0381(15) Uani 1 1 d . . . C500 C 0.3580(7) 0.8563(7) 0.9540(6) 0.059(2) Uani 1 1 d . . . C501 C 0.3647(10) 0.8197(9) 0.8951(8) 0.083(3) Uani 1 1 d . . . H501 H 0.3674 0.7517 0.9116 0.100 Uiso 1 1 calc R . . C502 C 0.3674(11) 0.8754(9) 0.8169(8) 0.089(4) Uani 1 1 d . . . H502 H 0.3747 0.8454 0.7789 0.107 Uiso 1 1 calc R . . C503 C 0.3599(8) 0.9767(9) 0.7885(7) 0.070(3) Uani 1 1 d . . . H503 H 0.3600 1.0173 0.7319 0.084 Uiso 1 1 calc R . . C504 C 0.3525(6) 1.0156(6) 0.8447(6) 0.054(2) Uani 1 1 d . . . H504 H 0.3460 1.0855 0.8264 0.064 Uiso 1 1 calc R . . C505 C 0.3540(6) 0.9577(6) 0.9275(5) 0.0475(18) Uani 1 1 d . . . C506 C 0.3541(5) 1.0004(5) 0.9829(5) 0.0405(16) Uani 1 1 d . . . H506 H 0.3522 1.0689 0.9585 0.049 Uiso 1 1 calc R . . C507 C 0.3733(7) 1.0028(6) 1.1106(5) 0.0496(19) Uani 1 1 d . . . H507 H 0.4465 0.9660 1.1224 0.059 Uiso 1 1 calc R . . C508 C 0.3414(6) 1.1219(6) 1.0699(5) 0.0488(18) Uani 1 1 d . . . H50A H 0.3785 1.1371 1.0190 0.073 Uiso 1 1 calc R . . H50B H 0.3556 1.1453 1.1064 0.073 Uiso 1 1 calc R . . H50C H 0.2695 1.1600 1.0582 0.073 Uiso 1 1 calc R . . C509 C 0.3200(8) 0.9721(7) 1.1898(6) 0.062(2) Uani 1 1 d . . . H50D H 0.3410 0.9840 1.2313 0.075 Uiso 1 1 calc R . . H50E H 0.2468 1.0154 1.1822 0.075 Uiso 1 1 calc R . . C510 C 0.3534(2) 0.7998(2) 1.2932(2) 0.080(3) Uani 1 1 d . . . H510 H 0.3460 0.8309 1.3305 0.096 Uiso 1 1 calc R . . C511 C 0.3711(2) 0.6886(2) 1.3267(2) 0.066(3) Uani 1 1 d R . . C512 C 0.3827(2) 0.6362(2) 1.4107(2) 0.088(4) Uani 1 1 d R . . H512 H 0.3844 0.6706 1.4424 0.105 Uiso 1 1 calc R . . C513 C 0.3918(2) 0.5334(2) 1.4483(2) 0.136(8) Uani 1 1 d R . . H513 H 0.3998 0.4975 1.5057 0.163 Uiso 1 1 calc R . . C514 C 0.3894(2) 0.4830(2) 1.4019(2) 0.120(6) Uani 1 1 d R . . H514 H 0.3956 0.4128 1.4276 0.144 Uiso 1 1 calc R . . C515 C 0.3778(2) 0.5355(2) 1.3179(2) 0.087(4) Uani 1 1 d R . . H515 H 0.3761 0.5011 1.2862 0.104 Uiso 1 1 calc R . . C516 C 0.3686(2) 0.6383(2) 1.2803(2) 0.077(4) Uani 1 1 d R . . C600 C 0.1110(2) 0.8033(2) 0.9721(2) 0.068(3) Uani 1 1 d R . . C601 C 0.1063(2) 0.8960(2) 0.9102(2) 0.081(3) Uani 1 1 d R . . H601 H 0.0995 0.9501 0.9256 0.098 Uiso 1 1 calc R . . C602 C 0.1106(2) 0.9179(2) 0.8268(2) 0.108(5) Uani 1 1 d R . . H602 H 0.1072 0.9841 0.7880 0.130 Uiso 1 1 d R . . C603 C 0.1200(2) 0.8417(2) 0.8022(2) 0.074(3) Uani 1 1 d R . . H603 H 0.1255 0.8546 0.7458 0.088 Uiso 1 1 calc R . . C604 C 0.1216(2) 0.7498(2) 0.8564(2) 0.070(3) Uani 1 1 d R . . H604 H 0.1257 0.6989 0.8383 0.084 Uiso 1 1 calc R . . C605 C 0.1173(2) 0.7288(2) 0.9390(2) 0.063(3) Uani 1 1 d R . . C606 C 0.1167(6) 0.6293(6) 0.9925(6) 0.0510(19) Uani 1 1 d . . . H606 H 0.1161 0.5866 0.9679 0.061 Uiso 1 1 calc R . . C607 C 0.1058(6) 0.4948(6) 1.1234(6) 0.052(2) Uani 1 1 d . . . H607 H 0.0345 0.5178 1.1416 0.062 Uiso 1 1 calc R . . C608 C 0.1272(7) 0.4210(7) 1.0788(7) 0.066(3) Uani 1 1 d . . . H60A H 0.0823 0.4604 1.0318 0.099 Uiso 1 1 calc R . . H60B H 0.1159 0.3596 1.1162 0.099 Uiso 1 1 calc R . . H60C H 0.1968 0.3965 1.0602 0.099 Uiso 1 1 calc R . . C609 C 0.1680(8) 0.4446(7) 1.1969(6) 0.065(3) Uani 1 1 d . . . H60D H 0.1526 0.3877 1.2397 0.079 Uiso 1 1 calc R . . H60E H 0.2399 0.4128 1.1832 0.079 Uiso 1 1 calc R . . C610 C 0.1433(2) 0.5068(2) 1.3009(2) 0.065(3) Uani 1 1 d . . . H610 H 0.1557 0.4364 1.3372 0.078 Uiso 1 1 calc R . . C611 C 0.1238(2) 0.5812(2) 1.3389(2) 0.064(3) Uani 1 1 d R . . C612 C 0.1114(2) 0.5498(2) 1.4228(2) 0.093(4) Uani 1 1 d R . . H612 H 0.1130 0.4822 1.4546 0.112 Uiso 1 1 calc R . . C613 C 0.0968(2) 0.6172(2) 1.4601(2) 0.136(8) Uani 1 1 d R . . H613 H 0.0884 0.5958 1.5174 0.163 Uiso 1 1 calc R . . C614 C 0.0946(2) 0.7162(2) 1.4135(2) 0.112(5) Uani 1 1 d R . . H614 H 0.0846 0.7623 1.4390 0.135 Uiso 1 1 calc R . . C615 C 0.1069(2) 0.7476(2) 1.3296(2) 0.092(4) Uani 1 1 d R . . H615 H 0.1054 0.8152 1.2978 0.110 Uiso 1 1 calc R . . C616 C 0.1215(2) 0.6801(2) 1.2923(2) 0.065(3) Uani 1 1 d R . . C700 C 0.8523(2) 0.9365(2) 0.4743(2) 0.055(2) Uani 1 1 d R . . C701 C 0.8696(2) 1.0244(2) 0.4181(2) 0.067(3) Uani 1 1 d R . . H701 H 0.8803 1.0671 0.4367 0.080 Uiso 1 1 calc R . . C702 C 0.8705(2) 1.0464(2) 0.3353(2) 0.074(3) Uani 1 1 d R . . H702 H 0.8783 1.1073 0.2974 0.089 Uiso 1 1 calc R . . C703 C 0.8604(2) 0.9828(2) 0.3061(2) 0.066(3) Uani 1 1 d R . . H703 H 0.8626 0.9989 0.2493 0.079 Uiso 1 1 calc R . . C704 C 0.8476(2) 0.8990(2) 0.3591(2) 0.068(3) Uani 1 1 d R . . H704 H 0.8411 0.8548 0.3393 0.082 Uiso 1 1 calc R . . C705 C 0.8435(2) 0.8740(2) 0.4413(2) 0.051(2) Uani 1 1 d R . . C706 C 0.8287(6) 0.7822(6) 0.4948(6) 0.0513(19) Uani 1 1 d . . . H706 H 0.8156 0.7480 0.4688 0.062 Uiso 1 1 calc R . . C707 C 0.8151(7) 0.6443(6) 0.6205(6) 0.053(2) Uani 1 1 d . . . H707 H 0.7432 0.6672 0.6371 0.063 Uiso 1 1 calc R . . C708 C 0.8414(8) 0.5722(7) 0.5746(8) 0.073(3) Uani 1 1 d . . . H70A H 0.7992 0.6117 0.5260 0.110 Uiso 1 1 calc R . . H70B H 0.8301 0.5102 0.6100 0.110 Uiso 1 1 calc R . . H70C H 0.9119 0.5486 0.5583 0.110 Uiso 1 1 calc R . . C709 C 0.8767(8) 0.5877(7) 0.6938(6) 0.067(3) Uani 1 1 d . . . H70D H 0.9478 0.5500 0.6804 0.081 Uiso 1 1 calc R . . H70E H 0.8557 0.5344 0.7352 0.081 Uiso 1 1 calc R . . C710 C 0.8618(3) 0.6412(3) 0.8031(2) 0.073(3) Uani 1 1 d . . . H710 H 0.8607 0.5755 0.8376 0.087 Uiso 1 1 calc R . . C711 C 0.8604(3) 0.7050(3) 0.8410(2) 0.059(2) Uani 1 1 d R . . C712 C 0.8662(3) 0.6630(3) 0.9293(2) 0.064(3) Uani 1 1 d R . . H712 H 0.8707 0.5937 0.9586 0.077 Uiso 1 1 calc R . . C713 C 0.8657(3) 0.7150(3) 0.9720(2) 0.064(3) Uani 1 1 d R . . H713 H 0.8657 0.6859 1.0298 0.077 Uiso 1 1 calc R . . C714 C 0.8651(3) 0.8159(3) 0.9271(2) 0.065(2) Uani 1 1 d R . . H714 H 0.8674 0.8530 0.9562 0.078 Uiso 1 1 calc R . . C715 C 0.8613(3) 0.8631(3) 0.8415(2) 0.058(2) Uani 1 1 d R . . H715 H 0.8604 0.9310 0.8136 0.069 Uiso 1 1 calc R . . C716 C 0.8587(3) 0.8074(3) 0.7974(2) 0.0498(19) Uani 1 1 d R . . C800 C 0.6376(5) 0.2022(6) 0.4676(5) 0.0418(16) Uani 1 1 d . . . C801 C 0.6227(7) 0.1729(7) 0.4101(5) 0.052(2) Uani 1 1 d . . . H801 H 0.6173 0.1086 0.4282 0.062 Uiso 1 1 calc R . . C802 C 0.6156(8) 0.2341(8) 0.3287(6) 0.064(2) Uani 1 1 d . . . H802 H 0.6062 0.2105 0.2919 0.077 Uiso 1 1 calc R . . C803 C 0.6216(7) 0.3303(8) 0.2978(6) 0.059(2) Uani 1 1 d . . . H803 H 0.6153 0.3729 0.2411 0.070 Uiso 1 1 calc R . . C804 C 0.6370(6) 0.3608(7) 0.3532(5) 0.0481(18) Uani 1 1 d . . . H804 H 0.6426 0.4251 0.3339 0.058 Uiso 1 1 calc R . . C805 C 0.6447(6) 0.2993(7) 0.4374(5) 0.0474(18) Uani 1 1 d . . . C806 C 0.6537(5) 0.3409(5) 0.4893(4) 0.0384(15) Uani 1 1 d . . . H806 H 0.6604 0.4050 0.4639 0.046 Uiso 1 1 calc R . . C807 C 0.6678(6) 0.3493(6) 0.6175(5) 0.0436(17) Uani 1 1 d . . . H807 H 0.7385 0.3077 0.6375 0.052 Uiso 1 1 calc R . . C808 C 0.6456(7) 0.4660(6) 0.5714(5) 0.053(2) Uani 1 1 d . . . H80A H 0.6906 0.4727 0.5245 0.080 Uiso 1 1 calc R . . H80B H 0.6558 0.4923 0.6076 0.080 Uiso 1 1 calc R . . H80C H 0.5760 0.5079 0.5523 0.080 Uiso 1 1 calc R . . C809 C 0.6007(6) 0.3357(6) 0.6882(5) 0.0475(18) Uani 1 1 d . . . H80D H 0.6178 0.3489 0.7307 0.057 Uiso 1 1 calc R . . H80E H 0.5304 0.3871 0.6713 0.057 Uiso 1 1 calc R . . C810 C 0.6078(2) 0.1757(3) 0.7974(2) 0.052(2) Uani 1 1 d . . . H810 H 0.6024 0.2098 0.8319 0.062 Uiso 1 1 calc R . . C811 C 0.6096(2) 0.0733(3) 0.8357(2) 0.0477(18) Uani 1 1 d R . . C812 C 0.6037(2) 0.0293(3) 0.9229(2) 0.058(2) Uani 1 1 d R . . H812 H 0.5987 0.0694 0.9523 0.069 Uiso 1 1 calc R . . C813 C 0.6052(2) -0.0679(3) 0.9651(2) 0.070(3) Uani 1 1 d R . . H813 H 0.6058 -0.0973 1.0229 0.084 Uiso 1 1 calc R . . C814 C 0.6058(2) -0.1232(3) 0.9209(2) 0.067(3) Uani 1 1 d R . . H814 H 0.6015 -0.1885 0.9493 0.081 Uiso 1 1 calc R . . C815 C 0.6124(2) -0.0846(3) 0.8364(2) 0.052(2) Uani 1 1 d R . . H815 H 0.6169 -0.1257 0.8081 0.062 Uiso 1 1 calc R . . C816 C 0.6126(2) 0.0146(3) 0.7928(2) 0.0454(18) Uani 1 1 d R . . N500 N 0.3565(5) 0.9596(4) 1.0607(4) 0.0416(14) Uani 1 1 d . C . N501 N 0.3472(6) 0.8584(6) 1.2163(4) 0.061(2) Uani 1 1 d . C . N600 N 0.1170(5) 0.5930(5) 1.0705(5) 0.0467(16) Uani 1 1 d . . . N601 N 0.1456(5) 0.5254(6) 1.2252(5) 0.0506(16) Uani 1 1 d . . . N700 N 0.8306(5) 0.7403(4) 0.5729(4) 0.0442(15) Uani 1 1 d . D . N701 N 0.8646(6) 0.6651(5) 0.7262(5) 0.065(2) Uani 1 1 d . D . N800 N 0.6537(4) 0.3006(5) 0.5679(4) 0.0374(12) Uani 1 1 d . . . N801 N 0.6129(5) 0.2259(5) 0.7203(4) 0.0438(14) Uani 1 1 d . . . O1 O -0.1367(4) 0.3861(4) 0.4515(3) 0.0437(12) Uani 1 1 d . . . O2 O -0.0349(4) 0.2858(4) 0.5599(3) 0.0420(11) Uani 1 1 d . . . O3 O 0.0259(3) 0.3662(4) 0.3530(3) 0.0409(11) Uani 1 1 d . . . O4 O 0.1218(4) 0.2622(4) 0.4623(3) 0.0431(12) Uani 1 1 d . . . O5 O 0.0923(4) 0.1525(4) 0.7019(3) 0.0424(12) Uani 1 1 d . . . O6 O 0.0997(4) 0.1910(4) 0.8059(3) 0.0437(12) Uani 1 1 d . . . O7 O 0.1170(4) 0.3188(4) 0.5951(3) 0.0414(11) Uani 1 1 d . . . O8 O 0.1101(4) 0.3698(4) 0.6943(3) 0.0434(12) Uani 1 1 d . . . O9 O 0.1053(4) 0.4566(5) 0.8216(4) 0.0578(16) Uani 1 1 d . . . O10 O 0.2122(4) 0.5115(4) 0.8304(4) 0.0501(13) Uani 1 1 d . . . O11 O 0.2647(4) 0.2655(4) 0.8341(3) 0.0443(12) Uani 1 1 d . . . O12 O 0.3648(4) 0.3247(4) 0.8453(3) 0.0390(11) Uani 1 1 d . . . O13 O 0.5034(4) 0.3777(4) 0.8668(3) 0.0370(10) Uani 1 1 d . . . O14 O -0.3970(4) 1.2561(4) -0.0277(3) 0.0441(12) Uani 1 1 d . . . O15 O 0.3463(4) 0.4061(4) 0.9626(3) 0.0398(11) Uani 1 1 d . . . O16 O -0.5599(4) 1.2936(4) 0.0731(3) 0.0458(12) Uani 1 1 d . . . O17 O -0.4063(5) 1.1116(4) 0.2345(3) 0.0561(15) Uani 1 1 d . . . O18 O -0.3904(4) 0.9543(4) 0.3281(3) 0.0408(11) Uani 1 1 d . . . O19 O -0.4098(5) 1.0463(4) 0.1183(3) 0.0502(13) Uani 1 1 d . . . O20 O -0.4102(4) 0.8984(4) 0.2179(3) 0.0469(13) Uani 1 1 d . . . O21 O -0.2442(4) 0.7489(4) 0.3211(4) 0.0461(12) Uani 1 1 d . . . O22 O -0.1341(4) 0.5969(4) 0.3065(4) 0.0491(13) Uani 1 1 d . . . O23 O -0.3921(4) 0.6985(4) 0.3353(4) 0.0531(15) Uani 1 1 d . . . O24 O -0.2862(4) 0.5448(4) 0.3251(4) 0.0511(14) Uani 1 1 d . . . O25 O 0.1164(4) 0.2392(4) 0.9596(3) 0.0441(12) Uani 1 1 d . . . O26 O 0.0169(4) 0.2566(4) 0.0657(3) 0.0430(11) Uani 1 1 d . . . O27 O -0.0475(4) 0.3759(4) 0.8611(3) 0.0407(11) Uani 1 1 d . . . O28 O -0.1419(4) 0.3813(4) -0.0292(3) 0.0423(12) Uani 1 1 d . . . O29 O 0.3736(4) -0.4888(4) 0.7213(3) 0.0429(12) Uani 1 1 d . . . O30 O 0.3752(4) -0.3453(4) 0.6204(3) 0.0453(12) Uani 1 1 d . . . O31 O 0.3542(4) -0.4110(4) 0.8301(3) 0.0407(11) Uani 1 1 d . . . O32 O 0.3706(4) -0.2690(4) 0.7312(4) 0.0502(13) Uani 1 1 d . . . O33 O 0.5293(4) -0.2492(4) 0.5675(3) 0.0476(12) Uani 1 1 d . . . O34 O -0.3780(4) 0.7622(4) 0.4566(3) 0.0489(13) Uani 1 1 d . . . O35 O 0.3655(4) -0.1328(4) 0.4693(4) 0.0466(12) Uani 1 1 d . . . O36 O -0.5356(4) 0.8826(4) 0.3617(3) 0.0431(12) Uani 1 1 d . . . O37 O 0.3662(4) -0.0531(4) 0.6022(3) 0.0447(12) Uani 1 1 d . . . O38 O 0.2553(4) 0.1102(4) 0.5947(3) 0.0416(11) Uani 1 1 d . . . O39 O 0.2122(4) -0.0892(4) 0.5948(3) 0.0468(12) Uani 1 1 d . . . O40 O 0.1085(4) 0.0756(4) 0.5818(3) 0.0398(11) Uani 1 1 d . . . O41 O -0.3914(4) 0.3199(4) 0.1120(3) 0.0413(11) Uani 1 1 d . . . O42 O -0.2727(4) 0.3697(4) 0.1038(3) 0.0414(11) Uani 1 1 d . . . O43 O -0.2438(4) 0.1329(4) 0.1031(4) 0.0503(13) Uani 1 1 d . . . O44 O -0.1322(4) 0.1897(4) 0.0956(3) 0.0444(12) Uani 1 1 d . . . O45 O -0.1080(4) 0.2572(4) 0.2087(3) 0.0440(12) Uani 1 1 d . . . O46 O -0.1188(4) 0.3138(4) 0.3067(3) 0.0376(11) Uani 1 1 d . . . O47 O -0.1305(4) 0.4433(4) 0.0947(3) 0.0413(11) Uani 1 1 d . . . O48 O -0.1264(4) 0.4991(4) 0.1881(3) 0.0443(12) Uani 1 1 d . . . O500 O 0.3635(7) 0.7927(5) 1.0328(5) 0.085(2) Uani 1 1 d . C . O501 O 0.3567(4) 0.6864(4) 1.1986(4) 0.0530(14) Uani 1 1 d . C . O600 O 0.1010(5) 0.7879(4) 1.0471(4) 0.0668(18) Uani 1 1 d . . . O601 O 0.1284(4) 0.7183(4) 1.2110(4) 0.0544(15) Uani 1 1 d . . . O700 O 0.8465(5) 0.9213(5) 0.5509(4) 0.0627(17) Uani 1 1 d . D . O701 O 0.8570(4) 0.8521(4) 0.7177(3) 0.0466(12) Uani 1 1 d . D . O800 O 0.6455(4) 0.1391(4) 0.5450(3) 0.0458(12) Uani 1 1 d . . . O801 O 0.6197(4) 0.0482(4) 0.7113(3) 0.0433(12) Uani 1 1 d . . . Cr1 Cr 0.10878(9) 0.20180(9) 0.58341(7) 0.0390(3) Uani 1 1 d . . . Cr2 Cr 0.35800(8) 0.45646(8) 0.84223(7) 0.0386(3) Uani 1 1 d . . . Cr3 Cr -0.39133(9) 0.82575(9) 0.33630(8) 0.0425(3) Uani 1 1 d . . . Cr4 Cr -0.12731(9) 0.31633(9) 0.09054(7) 0.0410(3) Uani 1 1 d . . . Mn1 Mn 0.10839(8) 0.31148(9) 0.82705(7) 0.0428(3) Uani 1 1 d . . . Mn2 Mn -0.40366(10) 1.19035(9) 0.10426(7) 0.0470(3) Uani 1 1 d . . . Mn3 Mn -0.12867(8) 0.44831(8) 0.31924(7) 0.0409(3) Uani 1 1 d . . . Mn4 Mn 0.37347(9) -0.19626(9) 0.60208(8) 0.0477(3) Uani 1 1 d . . . Mn5 Mn 0.35410(9) 0.81883(8) 1.12560(8) 0.0459(3) Uani 1 1 d . . . Mn6 Mn 0.12436(9) 0.66368(9) 1.13652(8) 0.0484(3) Uani 1 1 d . . . Mn7 Mn 0.84783(9) 0.80344(8) 0.64113(8) 0.0447(3) Uani 1 1 d . . . Mn8 Mn 0.63261(8) 0.17252(8) 0.63482(7) 0.0375(2) Uani 1 1 d . . . C1D C 0.2416(12) 0.1286(13) 0.3360(10) 0.049(3) Uiso 0.50 1 d P . . H1D1 H 0.2713 0.0512 0.3691 0.058 Uiso 0.50 1 calc PR . . H1D2 H 0.2135 0.1664 0.3737 0.058 Uiso 0.50 1 calc PR . . Cl1 Cl 0.1458(3) 0.1620(3) 0.2763(3) 0.0547(10) Uani 0.50 1 d P . . Cl2 Cl 0.3403(3) 0.1632(3) 0.2735(3) 0.0546(10) Uani 0.50 1 d P . . C2D C 0.6698(19) 0.467(2) 0.8541(10) 0.124(11) Uiso 0.50 1 d PD A 1 H2D1 H 0.7353 0.4594 0.8629 0.149 Uiso 0.50 1 calc PR A 1 H2D2 H 0.6772 0.3950 0.8666 0.149 Uiso 0.50 1 calc PR A 1 Cl3 Cl 0.5779(8) 0.5243(7) 0.9200(5) 0.139(4) Uani 0.50 1 d PD A 1 Cl4 Cl 0.6337(3) 0.5452(4) 0.7563(2) 0.0563(10) Uani 0.50 1 d PD A 1 O11M O 0.5909(12) 0.5978(12) 1.0329(9) 0.079(4) Uiso 0.50 1 d PD B 2 C11M C 0.609(2) 0.610(2) 0.9474(13) 0.099(8) Uiso 0.50 1 d PD B 2 C3D C 0.881(3) 0.160(3) 0.832(3) 0.154(15) Uiso 0.50 1 d P . . H3D1 H 0.9181 0.1215 0.7957 0.185 Uiso 0.50 1 calc PR . . H3D2 H 0.9328 0.1475 0.8659 0.185 Uiso 0.50 1 calc PR . . Cl5 Cl 0.8322(4) 0.3070(5) 0.7620(3) 0.0792(16) Uani 0.50 1 d P . . Cl6 Cl 0.8294(6) 0.1035(9) 0.8865(11) 0.240(9) Uani 0.50 1 d P . . C1M C 0.1080(8) 0.9782(9) 1.0953(11) 0.113(6) Uani 1 1 d . . . H1M1 H 0.0466 0.9711 1.1173 0.169 Uiso 1 1 calc R C . H1M2 H 0.1104 0.9972 1.0364 0.169 Uiso 1 1 calc R . . H1M3 H 0.1087 1.0341 1.1066 0.169 Uiso 1 1 calc R . . C3M C -0.1115(9) 0.8245(10) 1.1474(7) 0.096(4) Uani 1 1 d . . . H3M1 H -0.1788 0.8312 1.1647 0.145 Uiso 1 1 calc R . . H3M2 H -0.1112 0.8639 1.0885 0.145 Uiso 1 1 calc R . . H3M3 H -0.0915 0.8536 1.1758 0.145 Uiso 1 1 calc R . . C4M C 0.3626(8) 0.5561(9) 1.0789(9) 0.090(4) Uani 1 1 d . . . H4M1 H 0.4269 0.5428 1.0949 0.136 Uiso 1 1 calc R . . H4M2 H 0.3496 0.6035 1.0214 0.136 Uiso 1 1 calc R . . H4M3 H 0.3648 0.4886 1.0871 0.136 Uiso 1 1 calc R . . O2MA O 0.5220(7) 0.7377(8) 1.1033(6) 0.039(2) Uiso 0.50 1 d P C 1 C2MA C 0.5938(16) 0.6821(17) 1.1641(13) 0.065(5) Uiso 0.50 1 d P C 1 H2M1 H 0.6605 0.6539 1.1408 0.097 Uiso 0.50 1 calc PR C 1 H2M2 H 0.5823 0.6232 1.2065 0.097 Uiso 0.50 1 calc PR C 1 H2M3 H 0.5891 0.7301 1.1878 0.097 Uiso 0.50 1 calc PR C 1 O2MB O 0.5228(9) 0.7403(10) 1.1586(7) 0.056(3) Uiso 0.50 1 d P C 2 C2MB C 0.5896(17) 0.6490(18) 1.1388(14) 0.075(6) Uiso 0.50 1 d P C 2 H2M4 H 0.6577 0.6233 1.1557 0.112 Uiso 0.50 1 calc PR C 2 H2M5 H 0.5883 0.6689 1.0800 0.112 Uiso 0.50 1 calc PR C 2 H2M6 H 0.5684 0.5926 1.1674 0.112 Uiso 0.50 1 calc PR C 2 O5MA O 1.0157(6) 0.7433(6) 0.6079(5) 0.0257(16) Uiso 0.50 1 d P D 1 C5MA C 1.0961(13) 0.6700(14) 0.6602(11) 0.053(4) Uiso 0.50 1 d P D 1 H5M1 H 1.1585 0.6596 0.6292 0.080 Uiso 0.50 1 calc PR D 1 H5M2 H 1.0924 0.6022 0.6873 0.080 Uiso 0.50 1 calc PR D 1 H5M3 H 1.0944 0.6962 0.7010 0.080 Uiso 0.50 1 calc PR D 1 O5MB O 1.0158(13) 0.6946(14) 0.6626(10) 0.086(4) Uiso 0.50 1 d P D 2 C5MB C 1.086(2) 0.750(2) 0.6409(17) 0.100(8) Uiso 0.50 1 d P D 2 H5M4 H 1.1559 0.6960 0.6529 0.150 Uiso 0.50 1 calc PR D 2 H5M5 H 1.0671 0.7934 0.6733 0.150 Uiso 0.50 1 calc PR D 2 H5M6 H 1.0797 0.7961 0.5828 0.150 Uiso 0.50 1 calc PR D 2 C6M C 0.6039(6) 0.9168(8) 0.6069(8) 0.080(3) Uani 1 1 d . . . H6M1 H 0.5391 0.9528 0.6298 0.120 Uiso 1 1 calc R D . H6M2 H 0.6087 0.8528 0.6048 0.120 Uiso 1 1 calc R . . H6M3 H 0.6103 0.9648 0.5518 0.120 Uiso 1 1 calc R . . C7M C 0.3883(10) 0.2837(11) 0.6605(8) 0.095(4) Uani 1 1 d . . . H7M1 H 0.3244 0.3260 0.6313 0.142 Uiso 1 1 calc R . . H7M2 H 0.3941 0.3227 0.6881 0.142 Uiso 1 1 calc R . . H7M3 H 0.3911 0.2158 0.7009 0.142 Uiso 1 1 calc R . . C8M C 0.8804(7) 0.0860(8) 0.6164(8) 0.074(3) Uani 1 1 d . . . H8M1 H 0.9432 0.0273 0.6438 0.111 Uiso 1 1 calc R . . H8M2 H 0.8749 0.1532 0.6126 0.111 Uiso 1 1 calc R . . H8M3 H 0.8798 0.0888 0.5616 0.111 Uiso 1 1 calc R . . O1M O 0.1876(4) 0.8858(5) 1.1304(5) 0.0666(19) Uani 1 1 d . C . O3M O -0.0446(4) 0.7180(5) 1.1662(4) 0.0610(15) Uani 1 1 d . . . O4M O 0.2903(4) 0.6014(5) 1.1240(5) 0.0654(18) Uani 1 1 d . . . O6M O 0.6818(4) 0.8878(4) 0.6566(4) 0.0493(13) Uani 1 1 d . D . O7M O 0.4663(4) 0.2646(4) 0.6057(3) 0.0471(12) Uani 1 1 d . . . O8M O 0.7981(4) 0.0694(4) 0.6618(3) 0.0442(12) Uani 1 1 d . . . O9M O 0.0903(9) 0.8852(10) 0.5203(8) 0.062(3) Uiso 0.50 1 d P E 1 C9M C 0.1133(19) 0.932(2) 0.4388(16) 0.083(6) Uiso 0.50 1 d P E 1 O1W O 0.1401(17) 0.9527(18) 0.3625(14) 0.120(7) Uiso 0.50 1 d P F 2 O10M O 0.3890(7) 0.2034(8) 0.5240(6) 0.042(2) Uiso 0.50 1 d P . . C10M C 0.3794(16) 0.2169(17) 0.4440(13) 0.069(5) Uiso 0.50 1 d P . . 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) 0.040(3) 0.037(4) -0.021(3) 0.005(3) -0.015(3) C2 0.030(3) 0.038(3) 0.048(4) -0.024(3) -0.002(3) -0.010(3) C3 0.034(3) 0.029(3) 0.044(4) -0.014(3) -0.001(3) -0.014(3) C4 0.037(3) 0.029(3) 0.040(4) -0.016(3) -0.003(3) -0.011(3) C5 0.031(3) 0.031(3) 0.044(4) -0.018(3) 0.003(3) -0.011(3) C6 0.042(4) 0.036(4) 0.059(5) -0.029(3) -0.003(3) -0.012(3) C7 0.042(4) 0.036(3) 0.048(4) -0.020(3) 0.005(3) -0.024(3) C8 0.042(4) 0.029(3) 0.041(4) -0.019(3) -0.001(3) -0.013(3) C9 0.047(4) 0.033(3) 0.042(4) -0.014(3) -0.007(3) -0.017(3) C10 0.042(4) 0.038(4) 0.046(4) -0.021(3) 0.000(3) -0.020(3) C11 0.039(4) 0.044(4) 0.061(5) -0.023(4) -0.002(3) -0.023(3) C12 0.033(3) 0.033(3) 0.055(4) -0.011(3) -0.006(3) -0.013(3) C13 0.039(4) 0.037(4) 0.039(4) -0.009(3) -0.010(3) -0.014(3) C14 0.032(3) 0.033(3) 0.055(5) -0.019(3) -0.009(3) -0.010(3) C15 0.040(4) 0.029(3) 0.062(5) -0.028(3) 0.003(3) -0.014(3) C16 0.037(4) 0.033(3) 0.044(4) -0.016(3) -0.006(3) -0.011(3) C17 0.038(4) 0.029(3) 0.048(4) -0.011(3) -0.002(3) -0.015(3) C18 0.038(4) 0.026(3) 0.053(4) -0.014(3) -0.001(3) -0.014(3) C19 0.045(4) 0.045(4) 0.043(4) -0.020(3) 0.004(3) -0.030(3) C20 0.043(4) 0.046(4) 0.045(4) -0.024(3) 0.008(3) -0.026(3) C21 0.062(5) 0.033(3) 0.038(4) -0.006(3) -0.012(3) -0.020(3) C22 0.058(5) 0.035(3) 0.028(3) -0.010(3) 0.001(3) -0.019(3) C23 0.039(4) 0.032(3) 0.044(4) -0.013(3) -0.002(3) -0.018(3) C24 0.036(4) 0.031(3) 0.042(4) -0.008(3) -0.006(3) -0.015(3) C500 0.067(6) 0.049(5) 0.072(6) -0.036(5) 0.008(5) -0.028(4) C501 0.121(10) 0.059(6) 0.090(8) -0.048(6) 0.008(7) -0.041(6) C502 0.135(11) 0.070(7) 0.087(8) -0.053(7) 0.005(7) -0.047(7) C503 0.064(6) 0.083(7) 0.069(6) -0.044(6) -0.004(5) -0.022(5) C504 0.051(5) 0.031(4) 0.069(6) -0.020(4) -0.011(4) -0.007(3) C505 0.047(4) 0.029(3) 0.061(5) -0.019(3) -0.007(4) -0.009(3) C506 0.042(4) 0.023(3) 0.055(5) -0.015(3) -0.010(3) -0.011(3) C507 0.062(5) 0.041(4) 0.058(5) -0.017(4) -0.011(4) -0.031(4) C508 0.057(5) 0.044(4) 0.059(5) -0.025(4) 0.004(4) -0.030(4) C509 0.102(7) 0.045(4) 0.061(5) -0.017(4) -0.013(5) -0.044(5) C510 0.105(9) 0.090(8) 0.067(6) -0.005(6) -0.027(6) -0.071(7) C511 0.061(6) 0.070(6) 0.066(6) -0.007(5) -0.011(5) -0.041(5) C512 0.084(8) 0.088(8) 0.086(8) 0.011(6) -0.038(6) -0.059(7) C513 0.094(9) 0.091(9) 0.151(14) 0.074(9) -0.073(9) -0.065(8) C514 0.067(7) 0.084(9) 0.154(14) 0.032(9) -0.042(8) -0.044(7) C515 0.051(5) 0.050(5) 0.107(9) 0.018(6) -0.020(5) -0.018(4) C516 0.040(5) 0.051(5) 0.101(8) 0.020(5) -0.021(5) -0.027(4) C600 0.051(5) 0.029(4) 0.113(9) -0.024(5) 0.024(5) -0.022(4) C601 0.106(9) 0.063(6) 0.073(7) -0.019(5) 0.018(6) -0.050(6) C602 0.089(9) 0.044(6) 0.126(12) -0.001(6) 0.026(8) -0.018(6) C603 0.068(6) 0.052(5) 0.064(6) -0.010(5) 0.017(5) -0.018(5) C604 0.043(5) 0.055(5) 0.077(7) -0.019(5) 0.012(4) -0.006(4) C605 0.042(4) 0.043(4) 0.080(7) -0.011(4) 0.020(4) -0.020(4) C606 0.045(4) 0.046(4) 0.064(6) -0.027(4) 0.015(4) -0.022(4) C607 0.053(5) 0.041(4) 0.068(5) -0.028(4) 0.026(4) -0.029(4) C608 0.065(6) 0.057(5) 0.099(8) -0.045(5) 0.036(5) -0.045(5) C609 0.070(6) 0.044(4) 0.071(6) -0.015(4) 0.021(5) -0.031(4) C610 0.057(5) 0.070(6) 0.085(7) -0.031(5) 0.019(5) -0.047(5) C611 0.057(5) 0.106(8) 0.060(6) -0.048(6) 0.018(4) -0.053(6) C612 0.074(7) 0.169(14) 0.077(8) -0.060(8) 0.031(6) -0.084(9) C613 0.126(12) 0.30(3) 0.112(11) -0.148(15) 0.070(10) -0.155(16) C614 0.095(9) 0.193(17) 0.118(11) -0.109(12) 0.052(8) -0.091(11) C615 0.076(7) 0.126(11) 0.119(10) -0.093(9) 0.036(7) -0.053(7) C616 0.037(4) 0.103(8) 0.081(7) -0.062(6) 0.026(4) -0.037(5) C700 0.048(5) 0.023(3) 0.080(6) -0.012(4) 0.014(4) -0.017(3) C701 0.084(7) 0.036(4) 0.075(7) -0.020(4) 0.018(5) -0.031(4) C702 0.057(6) 0.048(5) 0.085(8) -0.004(5) 0.002(5) -0.018(4) C703 0.054(5) 0.049(5) 0.079(7) -0.003(5) -0.019(5) -0.022(4) C704 0.066(6) 0.059(6) 0.069(6) -0.007(5) -0.022(5) -0.028(5) C705 0.040(4) 0.035(4) 0.065(5) -0.008(4) -0.008(4) -0.013(3) C706 0.046(4) 0.038(4) 0.068(6) -0.025(4) -0.005(4) -0.012(3) C707 0.058(5) 0.033(4) 0.070(5) -0.008(4) -0.010(4) -0.027(4) C708 0.064(6) 0.042(5) 0.107(8) -0.021(5) -0.027(6) -0.013(4) C709 0.073(6) 0.040(4) 0.074(6) -0.002(4) -0.026(5) -0.021(4) C710 0.097(8) 0.032(4) 0.069(7) 0.000(4) -0.027(6) -0.021(5) C711 0.050(5) 0.052(5) 0.063(6) -0.018(4) -0.004(4) -0.016(4) C712 0.049(5) 0.055(5) 0.050(5) -0.007(4) -0.001(4) -0.006(4) C713 0.050(5) 0.071(6) 0.049(5) -0.030(5) 0.002(4) -0.004(4) C714 0.055(5) 0.066(6) 0.063(6) -0.030(5) 0.006(4) -0.017(5) C715 0.040(4) 0.072(6) 0.066(6) -0.039(5) 0.015(4) -0.024(4) C716 0.031(4) 0.042(4) 0.054(5) -0.011(4) -0.008(3) -0.004(3) C800 0.037(4) 0.042(4) 0.051(4) -0.026(3) 0.002(3) -0.015(3) C801 0.069(5) 0.049(4) 0.060(5) -0.034(4) 0.012(4) -0.035(4) C802 0.089(7) 0.062(6) 0.052(5) -0.030(4) 0.008(5) -0.037(5) C803 0.070(6) 0.072(6) 0.048(5) -0.024(4) 0.007(4) -0.044(5) C804 0.056(5) 0.057(5) 0.038(4) -0.016(3) 0.006(3) -0.035(4) C805 0.049(4) 0.057(5) 0.055(5) -0.034(4) 0.008(3) -0.030(4) C806 0.044(4) 0.030(3) 0.046(4) -0.017(3) 0.007(3) -0.020(3) C807 0.043(4) 0.043(4) 0.058(5) -0.032(4) 0.004(3) -0.019(3) C808 0.074(6) 0.036(4) 0.058(5) -0.029(4) 0.001(4) -0.022(4) C809 0.051(4) 0.049(4) 0.057(5) -0.035(4) 0.004(4) -0.023(4) C810 0.052(5) 0.050(4) 0.043(4) -0.020(4) -0.001(3) -0.013(4) C811 0.038(4) 0.041(4) 0.048(5) -0.012(3) -0.006(3) -0.008(3) C812 0.053(5) 0.057(5) 0.044(5) -0.022(4) 0.016(4) -0.015(4) C813 0.061(6) 0.050(5) 0.058(6) -0.012(4) 0.012(4) -0.006(4) C814 0.047(5) 0.065(6) 0.062(6) -0.011(5) 0.009(4) -0.019(4) C815 0.035(4) 0.046(4) 0.060(5) -0.020(4) 0.009(3) -0.012(3) C816 0.030(3) 0.048(4) 0.042(4) -0.009(3) 0.003(3) -0.014(3) N500 0.045(3) 0.029(3) 0.057(4) -0.019(3) -0.009(3) -0.016(3) N501 0.079(5) 0.055(4) 0.052(4) 0.002(3) -0.018(4) -0.046(4) N600 0.036(3) 0.038(3) 0.069(5) -0.023(3) 0.012(3) -0.020(3) N601 0.051(4) 0.054(4) 0.061(4) -0.029(3) 0.019(3) -0.036(3) N700 0.040(3) 0.027(3) 0.058(4) -0.005(3) -0.008(3) -0.016(2) N701 0.082(5) 0.032(3) 0.066(5) -0.007(3) -0.026(4) -0.015(3) N800 0.037(3) 0.040(3) 0.039(3) -0.017(2) 0.000(2) -0.018(3) N801 0.041(3) 0.038(3) 0.049(4) -0.022(3) -0.002(3) -0.010(3) O1 0.033(3) 0.050(3) 0.050(3) -0.030(3) 0.003(2) -0.012(2) O2 0.043(3) 0.037(2) 0.044(3) -0.018(2) 0.002(2) -0.015(2) O3 0.033(2) 0.050(3) 0.039(3) -0.019(2) -0.002(2) -0.016(2) O4 0.036(3) 0.040(3) 0.047(3) -0.020(2) -0.004(2) -0.008(2) O5 0.062(3) 0.030(2) 0.046(3) -0.014(2) -0.006(2) -0.026(2) O6 0.047(3) 0.044(3) 0.046(3) -0.022(2) 0.005(2) -0.022(2) O7 0.041(3) 0.036(2) 0.047(3) -0.018(2) 0.005(2) -0.018(2) O8 0.054(3) 0.030(2) 0.053(3) -0.020(2) -0.004(2) -0.019(2) O9 0.036(3) 0.049(3) 0.108(5) -0.054(3) -0.007(3) -0.011(2) O10 0.046(3) 0.037(3) 0.069(4) -0.030(3) -0.009(3) -0.009(2) O11 0.036(3) 0.044(3) 0.063(3) -0.031(3) 0.010(2) -0.020(2) O12 0.037(3) 0.032(2) 0.045(3) -0.018(2) -0.002(2) -0.010(2) O13 0.038(2) 0.041(3) 0.033(2) -0.013(2) -0.0018(19) -0.019(2) O14 0.045(3) 0.041(3) 0.041(3) -0.016(2) -0.006(2) -0.013(2) O15 0.040(3) 0.042(3) 0.048(3) -0.025(2) 0.007(2) -0.021(2) O16 0.055(3) 0.043(3) 0.039(3) -0.014(2) 0.001(2) -0.024(3) O17 0.096(5) 0.039(3) 0.044(3) -0.012(2) -0.011(3) -0.037(3) O18 0.050(3) 0.034(2) 0.043(3) -0.016(2) 0.000(2) -0.021(2) O19 0.076(4) 0.046(3) 0.042(3) -0.018(2) -0.007(3) -0.032(3) O20 0.050(3) 0.038(3) 0.060(3) -0.016(2) -0.006(3) -0.024(2) O21 0.035(3) 0.041(3) 0.077(4) -0.034(3) 0.008(2) -0.021(2) O22 0.033(3) 0.048(3) 0.080(4) -0.038(3) 0.005(3) -0.018(2) O23 0.031(3) 0.032(3) 0.096(5) -0.023(3) 0.001(3) -0.017(2) O24 0.035(3) 0.032(3) 0.085(4) -0.017(3) -0.011(3) -0.014(2) O25 0.035(3) 0.045(3) 0.049(3) -0.024(2) -0.001(2) -0.010(2) O26 0.049(3) 0.038(3) 0.037(3) -0.014(2) -0.007(2) -0.015(2) O27 0.039(3) 0.048(3) 0.032(3) -0.017(2) -0.002(2) -0.015(2) O28 0.034(3) 0.040(3) 0.042(3) -0.013(2) -0.008(2) -0.007(2) O29 0.052(3) 0.026(2) 0.050(3) -0.017(2) -0.003(2) -0.013(2) O30 0.048(3) 0.035(3) 0.054(3) -0.026(2) 0.003(2) -0.014(2) O31 0.045(3) 0.034(2) 0.044(3) -0.018(2) -0.001(2) -0.016(2) O32 0.062(3) 0.038(3) 0.061(3) -0.026(2) 0.002(3) -0.024(3) O33 0.045(3) 0.038(3) 0.053(3) -0.015(2) -0.001(2) -0.016(2) O34 0.039(3) 0.033(3) 0.055(3) -0.003(2) -0.005(2) -0.011(2) O35 0.035(3) 0.041(3) 0.063(3) -0.020(3) 0.000(2) -0.016(2) O36 0.035(3) 0.032(2) 0.052(3) -0.011(2) -0.006(2) -0.010(2) O37 0.033(3) 0.039(3) 0.062(3) -0.019(2) -0.001(2) -0.015(2) O38 0.037(3) 0.031(2) 0.061(3) -0.019(2) -0.005(2) -0.015(2) O39 0.047(3) 0.052(3) 0.063(3) -0.035(3) 0.013(2) -0.032(3) O40 0.037(3) 0.043(3) 0.051(3) -0.030(2) 0.005(2) -0.018(2) O41 0.040(3) 0.034(2) 0.050(3) -0.014(2) 0.002(2) -0.019(2) O42 0.054(3) 0.032(2) 0.042(3) -0.017(2) 0.005(2) -0.022(2) O43 0.053(3) 0.035(3) 0.064(3) -0.021(2) -0.018(3) -0.011(2) O44 0.040(3) 0.039(3) 0.057(3) -0.025(2) -0.003(2) -0.013(2) O45 0.065(3) 0.026(2) 0.039(3) -0.009(2) -0.002(2) -0.021(2) O46 0.044(3) 0.036(2) 0.034(3) -0.011(2) -0.006(2) -0.019(2) O47 0.056(3) 0.037(3) 0.032(3) -0.009(2) 0.002(2) -0.026(2) O48 0.052(3) 0.026(2) 0.050(3) -0.005(2) -0.011(2) -0.017(2) O500 0.133(7) 0.044(3) 0.094(5) -0.046(4) 0.021(5) -0.044(4) O501 0.040(3) 0.032(3) 0.076(4) -0.009(3) -0.006(3) -0.014(2) O600 0.082(5) 0.033(3) 0.079(5) -0.020(3) 0.014(4) -0.027(3) O601 0.038(3) 0.046(3) 0.088(5) -0.037(3) 0.003(3) -0.017(2) O700 0.077(4) 0.045(3) 0.077(4) -0.032(3) 0.028(3) -0.040(3) O701 0.050(3) 0.031(2) 0.054(3) -0.013(2) -0.009(2) -0.014(2) O800 0.051(3) 0.033(2) 0.058(3) -0.024(2) -0.002(2) -0.015(2) O801 0.047(3) 0.041(3) 0.043(3) -0.015(2) 0.009(2) -0.025(2) Cr1 0.0421(6) 0.0347(6) 0.0435(7) -0.0172(5) -0.0029(5) -0.0166(5) Cr2 0.0378(6) 0.0304(5) 0.0480(7) -0.0182(5) -0.0040(5) -0.0112(5) Cr3 0.0365(6) 0.0305(5) 0.0573(7) -0.0139(5) 0.0006(5) -0.0152(5) Cr4 0.0470(7) 0.0359(6) 0.0401(6) -0.0143(5) -0.0008(5) -0.0185(5) Mn1 0.0391(6) 0.0445(6) 0.0540(7) -0.0293(5) 0.0039(5) -0.0179(5) Mn2 0.0598(8) 0.0414(6) 0.0430(6) -0.0105(5) -0.0094(5) -0.0264(6) Mn3 0.0370(6) 0.0357(5) 0.0500(7) -0.0175(5) -0.0059(5) -0.0131(5) Mn4 0.0469(7) 0.0383(6) 0.0616(8) -0.0243(6) 0.0081(6) -0.0204(5) Mn5 0.0421(6) 0.0291(5) 0.0661(8) -0.0160(5) -0.0076(5) -0.0146(5) Mn6 0.0444(6) 0.0334(5) 0.0713(8) -0.0254(5) 0.0119(6) -0.0202(5) Mn7 0.0406(6) 0.0271(5) 0.0600(7) -0.0107(5) -0.0068(5) -0.0130(4) Mn8 0.0368(5) 0.0350(5) 0.0434(6) -0.0203(5) 0.0042(4) -0.0149(4) Cl1 0.0408(19) 0.0332(17) 0.079(3) -0.0265(18) 0.0067(18) -0.0067(15) Cl2 0.052(2) 0.0307(16) 0.067(3) -0.0255(17) -0.0158(19) 0.0034(15) Cl3 0.157(8) 0.110(6) 0.100(6) -0.049(5) -0.016(5) -0.008(5) Cl4 0.058(2) 0.080(3) 0.045(2) -0.025(2) 0.0113(17) -0.044(2) Cl5 0.065(3) 0.118(4) 0.078(3) -0.036(3) -0.020(2) -0.052(3) Cl6 0.064(5) 0.114(7) 0.40(2) -0.028(10) 0.068(8) -0.020(5) C1M 0.048(6) 0.055(6) 0.208(17) -0.022(8) -0.048(8) -0.010(5) C3M 0.074(7) 0.094(9) 0.068(7) -0.031(6) 0.010(6) -0.002(6) C4M 0.063(6) 0.072(7) 0.167(12) -0.085(8) 0.059(7) -0.042(5) C6M 0.032(4) 0.060(6) 0.143(11) -0.043(6) -0.028(5) -0.003(4) C7M 0.092(9) 0.106(10) 0.084(8) -0.056(8) -0.001(7) -0.027(7) C8M 0.048(5) 0.055(5) 0.130(10) -0.053(6) 0.032(6) -0.028(4) O1M 0.037(3) 0.039(3) 0.125(6) -0.031(3) -0.014(3) -0.013(2) O3M 0.051(3) 0.059(4) 0.071(4) -0.032(3) 0.004(3) -0.019(3) O4M 0.041(3) 0.060(4) 0.116(5) -0.056(4) 0.028(3) -0.029(3) O6M 0.040(3) 0.051(3) 0.059(3) -0.020(3) 0.003(2) -0.023(2) O7M 0.035(3) 0.044(3) 0.058(3) -0.020(2) 0.001(2) -0.015(2) O8M 0.034(2) 0.042(3) 0.057(3) -0.022(2) 0.005(2) -0.016(2) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 O3 1.243(8) . ? C1 O4 1.261(8) . ? C1 C2 1.545(9) . ? C2 O1 1.231(8) . ? C2 O2 1.255(9) . ? C3 O8 1.212(8) . ? C3 O7 1.279(9) . ? C3 C4 1.559(9) . ? C4 O6 1.246(9) . ? C4 O5 1.264(8) . ? C5 O11 1.227(8) . ? C5 O12 1.253(8) . ? C5 C6 1.563(9) . ? C6 O9 1.247(9) . ? C6 O10 1.256(9) . ? C7 O15 1.233(9) . ? C7 O16 1.247(9) 1_646 ? C7 C8 1.559(10) . ? C8 O14 1.229(8) 1_646 ? C8 O13 1.256(8) . ? C9 O17 1.244(9) . ? C9 O18 1.261(9) . ? C9 C10 1.531(9) . ? C10 O19 1.219(9) . ? C10 O20 1.294(9) . ? C11 O22 1.250(9) . ? C11 O21 1.261(9) . ? C11 C12 1.553(10) . ? C12 O23 1.241(9) . ? C12 O24 1.245(9) . ? C13 O25 1.218(9) . ? C13 O26 1.243(9) 1_556 ? C13 C14 1.596(9) . ? C14 O27 1.230(9) . ? C14 O28 1.249(9) 1_556 ? C15 O31 1.253(9) . ? C15 O32 1.262(8) . ? C15 C16 1.530(10) . ? C16 O29 1.249(8) . ? C16 O30 1.260(9) . ? C17 O33 1.219(9) . ? C17 O34 1.243(9) 1_645 ? C17 C18 1.551(10) . ? C18 O35 1.229(9) . ? C18 O36 1.263(9) 1_645 ? C19 O37 1.221(9) . ? C19 O38 1.280(8) . ? C19 C20 1.542(9) . ? C20 O39 1.222(9) . ? C20 O40 1.247(9) . ? C21 O43 1.236(9) . ? C21 O44 1.245(10) . ? C21 C22 1.578(10) . ? C22 O41 1.228(9) . ? C22 O42 1.282(9) . ? C23 O46 1.235(9) . ? C23 O45 1.282(8) . ? C23 C24 1.555(9) . ? C24 O48 1.235(9) . ? C24 O47 1.271(9) . ? C500 O500 1.339(12) . ? C500 C501 1.378(14) . ? C500 C505 1.413(11) . ? C501 C502 1.314(16) . ? C501 H501 0.9500 . ? C502 C503 1.384(15) . ? C502 H502 0.9500 . ? C503 C504 1.355(13) . ? C503 H503 0.9500 . ? C504 C505 1.383(12) . ? C504 H504 0.9500 . ? C505 C506 1.423(11) . ? C506 N500 1.279(10) . ? C506 H506 0.9500 . ? C507 N500 1.458(9) . ? C507 C509 1.506(13) . ? C507 C508 1.523(10) . ? C507 H507 1.0000 . ? C508 H50A 0.9800 . ? C508 H50B 0.9800 . ? C508 H50C 0.9800 . ? C509 N501 1.475(11) . ? C509 H50D 0.9900 . ? C509 H50E 0.9900 . ? C510 N501 1.294(8) . ? C510 C511 1.4659 . ? C510 H510 0.9500 . ? C511 C512 1.3900 . ? C511 C516 1.3900 . ? C512 C513 1.3900 . ? C512 H512 0.9500 . ? C513 C514 1.3900 . ? C513 H513 0.9500 . ? C514 C515 1.3900 . ? C514 H514 0.9500 . ? C515 C516 1.3900 . ? C515 H515 0.9500 . ? C516 O501 1.352(7) . ? C600 O600 1.268(8) . ? C600 C601 1.3768 . ? C600 C605 1.4771 . ? C601 C602 1.3984 . ? C601 H601 0.9500 . ? C602 C603 1.3744 . ? C602 H602 0.9500 . ? C603 C604 1.3364 . ? C603 H603 0.9500 . ? C604 C605 1.3884 . ? C604 H604 0.9500 . ? C605 C606 1.436(9) . ? C606 N600 1.282(11) . ? C606 H606 0.9500 . ? C607 C609 1.487(14) . ? C607 N600 1.489(9) . ? C607 C608 1.551(12) . ? C607 H607 1.0000 . ? C608 H60A 0.9800 . ? C608 H60B 0.9800 . ? C608 H60C 0.9800 . ? C609 N601 1.422(12) . ? C609 H60D 0.9900 . ? C609 H60E 0.9900 . ? C610 N601 1.276(8) . ? C610 C611 1.4731 . ? C610 H610 0.9500 . ? C611 C612 1.3900 . ? C611 C616 1.3900 . ? C612 C613 1.3900 . ? C612 H612 0.9500 . ? C613 C614 1.3900 . ? C613 H613 0.9500 . ? C614 C615 1.3900 . ? C614 H614 0.9500 . ? C615 C616 1.3900 . ? C615 H615 0.9500 . ? C616 O601 1.339(7) . ? C700 O700 1.299(7) . ? C700 C705 1.4089 . ? C700 C701 1.4245 . ? C701 C702 1.3924 . ? C701 H701 0.9500 . ? C702 C703 1.3834 . ? C702 H702 0.9500 . ? C703 C704 1.3278 . ? C703 H703 0.9500 . ? C704 C705 1.3682 . ? C704 H704 0.9500 . ? C705 C706 1.440(9) . ? C706 N700 1.284(11) . ? C706 H706 0.9500 . ? C707 C709 1.465(12) . ? C707 N700 1.480(9) . ? C707 C708 1.531(14) . ? C707 H707 1.0000 . ? C708 H70A 0.9800 . ? C708 H70B 0.9800 . ? C708 H70C 0.9800 . ? C709 N701 1.475(12) . ? C709 H70D 0.9900 . ? C709 H70E 0.9900 . ? C710 N701 1.282(9) . ? C710 C711 1.4210 . ? C710 H710 0.9500 . ? C711 C716 1.4325 . ? C711 C712 1.4536 . ? C712 C713 1.3362 . ? C712 H712 0.9500 . ? C713 C714 1.4219 . ? C713 H713 0.9500 . ? C714 C715 1.4073 . ? C714 H714 0.9500 . ? C715 C716 1.4276 . ? C715 H715 0.9500 . ? C716 O701 1.311(7) . ? C800 O800 1.315(9) . ? C800 C801 1.398(11) . ? C800 C805 1.422(11) . ? C801 C802 1.367(13) . ? C801 H801 0.9500 . ? C802 C803 1.400(13) . ? C802 H802 0.9500 . ? C803 C804 1.382(12) . ? C803 H803 0.9500 . ? C804 C805 1.408(11) . ? C804 H804 0.9500 . ? C805 C806 1.410(10) . ? C806 N800 1.291(9) . ? C806 H806 0.9500 . ? C807 C809 1.477(11) . ? C807 N800 1.502(9) . ? C807 C808 1.527(10) . ? C807 H807 1.0000 . ? C808 H80A 0.9800 . ? C808 H80B 0.9800 . ? C808 H80C 0.9800 . ? C809 N801 1.476(10) . ? C809 H80D 0.9900 . ? C809 H80E 0.9900 . ? C810 N801 1.287(7) . ? C810 C811 1.4290 . ? C810 H810 0.9500 . ? C811 C816 1.4137 . ? C811 C812 1.4343 . ? C812 C813 1.3623 . ? C812 H812 0.9500 . ? C813 C814 1.4031 . ? C813 H813 0.9500 . ? C814 C815 1.3906 . ? C814 H814 0.9500 . ? C815 C816 1.4028 . ? C815 H815 0.9500 . ? C816 O801 1.344(6) . ? N500 Mn5 2.010(6) . ? N501 Mn5 1.959(8) . ? N600 Mn6 1.992(7) . ? N601 Mn6 1.976(7) . ? N700 Mn7 1.999(7) . ? N701 Mn7 1.967(7) . ? N800 Mn8 1.986(6) . ? N801 Mn8 1.966(6) . ? O1 Mn3 2.175(5) . ? O2 Cr1 1.959(5) . ? O3 Mn3 2.142(5) . ? O4 Cr1 1.999(5) . ? O5 Cr1 1.960(5) . ? O6 Mn1 2.135(5) . ? O7 Cr1 1.986(5) . ? O8 Mn1 2.184(5) . ? O9 Mn1 2.195(5) . ? O10 Cr2 1.984(5) . ? O11 Mn1 2.150(5) . ? O12 Cr2 1.978(5) . ? O13 Cr2 1.985(5) . ? O14 C8 1.229(8) 1_464 ? O14 Mn2 2.170(5) . ? O15 Cr2 1.984(5) . ? O16 C7 1.247(9) 1_464 ? O16 Mn2 2.159(6) . ? O17 Mn2 2.152(6) . ? O18 Cr3 1.947(5) . ? O19 Mn2 2.191(5) . ? O20 Cr3 1.962(6) . ? O21 Cr3 1.996(5) . ? O22 Mn3 2.184(5) . ? O23 Cr3 1.993(5) . ? O24 Mn3 2.143(5) . ? O25 Mn1 2.179(5) . ? O26 C13 1.243(9) 1_554 ? O26 Cr4 1.971(5) . ? O27 Mn1 2.161(5) . ? O28 C14 1.249(9) 1_554 ? O28 Cr4 1.977(5) . ? O29 Cr2 1.997(5) 1_545 ? O30 Mn4 2.184(5) . ? O31 Cr2 1.952(5) 1_545 ? O32 Mn4 2.126(6) . ? O33 Mn4 2.161(5) . ? O34 C17 1.243(9) 1_465 ? O34 Cr3 1.984(6) . ? O35 Mn4 2.185(6) . ? O36 C18 1.263(9) 1_465 ? O36 Cr3 1.975(5) . ? O37 Mn4 2.177(5) . ? O38 Cr1 1.983(5) . ? O39 Mn4 2.199(5) . ? O40 Cr1 1.978(5) . ? O41 Mn2 2.177(5) 1_545 ? O42 Cr4 1.962(5) . ? O43 Mn2 2.156(6) 1_545 ? O44 Cr4 1.970(5) . ? O45 Cr4 1.963(5) . ? O46 Mn3 2.132(5) . ? O47 Cr4 1.986(5) . ? O48 Mn3 2.164(5) . ? O500 Mn5 1.861(7) . ? O501 Mn5 1.900(5) . ? O600 Mn6 1.840(6) . ? O601 Mn6 1.904(6) . ? O700 Mn7 1.859(6) . ? O701 Mn7 1.900(6) . ? O800 Mn8 1.863(5) . ? O801 Mn8 1.915(5) . ? Cr2 O31 1.952(5) 1_565 ? Cr2 O29 1.997(5) 1_565 ? Mn2 O43 2.156(6) 1_565 ? Mn2 O41 2.177(5) 1_565 ? Mn5 O1M 2.233(6) . ? Mn5 O2MA 2.284(10) . ? Mn5 O2MB 2.335(12) . ? Mn6 O4M 2.233(6) . ? Mn6 O3M 2.318(6) . ? Mn7 O6M 2.244(5) . ? Mn7 O5MB 2.291(17) . ? Mn7 O5MA 2.311(8) . ? Mn8 O8M 2.263(5) . ? Mn8 O7M 2.273(5) . ? C1D Cl1 1.739(16) . ? C1D Cl2 1.848(17) . ? C1D H1D1 0.9900 . ? C1D H1D2 0.9900 . ? C2D Cl4 1.687(17) . ? C2D Cl3 1.793(17) . ? C2D H2D1 0.9900 . ? C2D H2D2 0.9900 . ? O11M C11M 1.466(17) . ? C3D Cl6 1.41(4) . ? C3D Cl5 1.91(4) . ? C3D H3D1 0.9900 . ? C3D H3D2 0.9900 . ? C1M O1M 1.340(11) . ? C1M H1M1 0.9800 . ? C1M H1M2 0.9800 . ? C1M H1M3 0.9800 . ? C3M O3M 1.388(13) . ? C3M H3M1 0.9800 . ? C3M H3M2 0.9800 . ? C3M H3M3 0.9800 . ? C4M O4M 1.325(11) . ? C4M H4M1 0.9800 . ? C4M H4M2 0.9800 . ? C4M H4M3 0.9800 . ? O2MA C2MA 1.39(2) . ? C2MA H2M1 0.9800 . ? C2MA H2M2 0.9800 . ? C2MA H2M3 0.9800 . ? O2MB C2MB 1.44(3) . ? C2MB H2M4 0.9800 . ? C2MB H2M5 0.9800 . ? C2MB H2M6 0.9800 . ? O5MA C5MA 1.382(19) . ? C5MA H5M1 0.9800 . ? C5MA H5M2 0.9800 . ? C5MA H5M3 0.9800 . ? O5MB C5MB 1.58(3) . ? C5MB H5M4 0.9800 . ? C5MB H5M5 0.9800 . ? C5MB H5M6 0.9800 . ? C6M O6M 1.418(11) . ? C6M H6M1 0.9800 . ? C6M H6M2 0.9800 . ? C6M H6M3 0.9800 . ? C7M O7M 1.386(13) . ? C7M H7M1 0.9800 . ? C7M H7M2 0.9800 . ? C7M H7M3 0.9800 . ? C8M O8M 1.426(10) . ? C8M H8M1 0.9800 . ? C8M H8M2 0.9800 . ? C8M H8M3 0.9800 . ? O9M C9M 1.40(3) . ? O10M C10M 1.41(2) . ? 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 O3 C1 O4 123.5(6) . . ? O3 C1 C2 120.5(6) . . ? O4 C1 C2 116.1(6) . . ? O1 C2 O2 128.6(7) . . ? O1 C2 C1 115.9(6) . . ? O2 C2 C1 115.5(6) . . ? O8 C3 O7 126.6(6) . . ? O8 C3 C4 118.4(6) . . ? O7 C3 C4 115.0(6) . . ? O6 C4 O5 127.5(7) . . ? O6 C4 C3 117.5(6) . . ? O5 C4 C3 115.0(6) . . ? O11 C5 O12 126.1(6) . . ? O11 C5 C6 118.5(6) . . ? O12 C5 C6 115.3(6) . . ? O9 C6 O10 126.5(7) . . ? O9 C6 C5 117.9(6) . . ? O10 C6 C5 115.6(6) . . ? O15 C7 O16 126.6(7) . 1_646 ? O15 C7 C8 114.9(6) . . ? O16 C7 C8 118.5(6) 1_646 . ? O14 C8 O13 125.5(7) 1_646 . ? O14 C8 C7 118.6(6) 1_646 . ? O13 C8 C7 115.8(6) . . ? O17 C9 O18 125.9(7) . . ? O17 C9 C10 117.9(6) . . ? O18 C9 C10 116.2(6) . . ? O19 C10 O20 126.0(7) . . ? O19 C10 C9 120.0(6) . . ? O20 C10 C9 114.0(6) . . ? O22 C11 O21 125.8(7) . . ? O22 C11 C12 117.8(6) . . ? O21 C11 C12 116.4(6) . . ? O23 C12 O24 125.4(7) . . ? O23 C12 C11 116.2(6) . . ? O24 C12 C11 118.3(6) . . ? O25 C13 O26 129.3(7) . 1_556 ? O25 C13 C14 117.0(6) . . ? O26 C13 C14 113.7(6) 1_556 . ? O27 C14 O28 126.7(6) . 1_556 ? O27 C14 C13 117.9(6) . . ? O28 C14 C13 115.4(7) 1_556 . ? O31 C15 O32 128.4(7) . . ? O31 C15 C16 115.0(6) . . ? O32 C15 C16 116.6(7) . . ? O29 C16 O30 123.5(7) . . ? O29 C16 C15 117.2(6) . . ? O30 C16 C15 119.3(6) . . ? O33 C17 O34 127.2(7) . 1_645 ? O33 C17 C18 119.2(6) . . ? O34 C17 C18 113.6(7) 1_645 . ? O35 C18 O36 125.3(7) . 1_645 ? O35 C18 C17 117.9(7) . . ? O36 C18 C17 116.9(6) 1_645 . ? O37 C19 O38 126.3(7) . . ? O37 C19 C20 119.2(6) . . ? O38 C19 C20 114.5(6) . . ? O39 C20 O40 126.1(7) . . ? O39 C20 C19 117.9(7) . . ? O40 C20 C19 116.0(6) . . ? O43 C21 O44 127.8(8) . . ? O43 C21 C22 117.0(7) . . ? O44 C21 C22 115.1(6) . . ? O41 C22 O42 127.3(7) . . ? O41 C22 C21 118.9(6) . . ? O42 C22 C21 113.7(7) . . ? O46 C23 O45 126.6(6) . . ? O46 C23 C24 118.6(6) . . ? O45 C23 C24 114.8(6) . . ? O48 C24 O47 126.3(6) . . ? O48 C24 C23 118.1(6) . . ? O47 C24 C23 115.6(6) . . ? O500 C500 C501 119.8(8) . . ? O500 C500 C505 122.5(8) . . ? C501 C500 C505 117.4(9) . . ? C502 C501 C500 122.5(10) . . ? C502 C501 H501 118.7 . . ? C500 C501 H501 118.7 . . ? C501 C502 C503 121.7(10) . . ? C501 C502 H502 119.1 . . ? C503 C502 H502 119.1 . . ? C504 C503 C502 117.4(10) . . ? C504 C503 H503 121.3 . . ? C502 C503 H503 121.3 . . ? C503 C504 C505 122.7(8) . . ? C503 C504 H504 118.7 . . ? C505 C504 H504 118.7 . . ? C504 C505 C500 118.1(8) . . ? C504 C505 C506 119.5(7) . . ? C500 C505 C506 122.4(8) . . ? N500 C506 C505 129.1(7) . . ? N500 C506 H506 115.4 . . ? C505 C506 H506 115.4 . . ? N500 C507 C509 106.0(6) . . ? N500 C507 C508 113.9(6) . . ? C509 C507 C508 113.1(7) . . ? N500 C507 H507 107.9 . . ? C509 C507 H507 107.9 . . ? C508 C507 H507 107.9 . . ? C507 C508 H50A 109.5 . . ? C507 C508 H50B 109.5 . . ? H50A C508 H50B 109.5 . . ? C507 C508 H50C 109.5 . . ? H50A C508 H50C 109.5 . . ? H50B C508 H50C 109.5 . . ? N501 C509 C507 107.1(8) . . ? N501 C509 H50D 110.3 . . ? C507 C509 H50D 110.3 . . ? N501 C509 H50E 110.3 . . ? C507 C509 H50E 110.3 . . ? H50D C509 H50E 108.5 . . ? N501 C510 C511 124.5(4) . . ? N501 C510 H510 117.7 . . ? C511 C510 H510 117.7 . . ? C512 C511 C516 120.0 . . ? C512 C511 C510 116.2 . . ? C516 C511 C510 123.6 . . ? C513 C512 C511 120.0 . . ? C513 C512 H512 120.0 . . ? C511 C512 H512 120.0 . . ? C512 C513 C514 120.0 . . ? C512 C513 H513 120.0 . . ? C514 C513 H513 120.0 . . ? C513 C514 C515 120.0 . . ? C513 C514 H514 120.0 . . ? C515 C514 H514 120.0 . . ? C516 C515 C514 120.0 . . ? C516 C515 H515 120.0 . . ? C514 C515 H515 120.0 . . ? O501 C516 C515 117.9(3) . . ? O501 C516 C511 122.1(3) . . ? C515 C516 C511 120.0 . . ? O600 C600 C601 124.7(3) . . ? O600 C600 C605 124.1(3) . . ? C601 C600 C605 110.8 . . ? C600 C601 C602 126.1 . . ? C600 C601 H601 117.0 . . ? C602 C601 H601 117.0 . . ? C603 C602 C601 118.7 . . ? C603 C602 H602 120.7 . . ? C601 C602 H602 120.7 . . ? C604 C603 C602 121.0 . . ? C604 C603 H603 119.5 . . ? C602 C603 H603 119.5 . . ? C603 C604 C605 119.8 . . ? C603 C604 H604 120.1 . . ? C605 C604 H604 120.1 . . ? C604 C605 C606 115.9(4) . . ? C604 C605 C600 123.5 . . ? C606 C605 C600 120.6(4) . . ? N600 C606 C605 125.7(7) . . ? N600 C606 H606 117.1 . . ? C605 C606 H606 117.1 . . ? C609 C607 N600 106.3(7) . . ? C609 C607 C608 115.2(8) . . ? N600 C607 C608 113.5(7) . . ? C609 C607 H607 107.1 . . ? N600 C607 H607 107.1 . . ? C608 C607 H607 107.1 . . ? C607 C608 H60A 109.5 . . ? C607 C608 H60B 109.5 . . ? H60A C608 H60B 109.5 . . ? C607 C608 H60C 109.5 . . ? H60A C608 H60C 109.5 . . ? H60B C608 H60C 109.5 . . ? N601 C609 C607 107.6(7) . . ? N601 C609 H60D 110.2 . . ? C607 C609 H60D 110.2 . . ? N601 C609 H60E 110.2 . . ? C607 C609 H60E 110.2 . . ? H60D C609 H60E 108.5 . . ? N601 C610 C611 127.9(3) . . ? N601 C610 H610 116.1 . . ? C611 C610 H610 116.1 . . ? C612 C611 C616 120.0 . . ? C612 C611 C610 119.1 . . ? C616 C611 C610 120.8 . . ? C611 C612 C613 120.0 . . ? C611 C612 H612 120.0 . . ? C613 C612 H612 120.0 . . ? C614 C613 C612 120.0 . . ? C614 C613 H613 120.0 . . ? C612 C613 H613 120.0 . . ? C615 C614 C613 120.0 . . ? C615 C614 H614 120.0 . . ? C613 C614 H614 120.0 . . ? C616 C615 C614 120.0 . . ? C616 C615 H615 120.0 . . ? C614 C615 H615 120.0 . . ? O601 C616 C615 116.2(3) . . ? O601 C616 C611 123.7(3) . . ? C615 C616 C611 120.0 . . ? O700 C700 C705 126.3(3) . . ? O700 C700 C701 117.2(3) . . ? C705 C700 C701 116.5 . . ? C702 C701 C700 118.5 . . ? C702 C701 H701 120.7 . . ? C700 C701 H701 120.7 . . ? C703 C702 C701 122.3 . . ? C703 C702 H702 118.8 . . ? C701 C702 H702 118.8 . . ? C704 C703 C702 118.7 . . ? C704 C703 H703 120.7 . . ? C702 C703 H703 120.7 . . ? C703 C704 C705 122.2 . . ? C703 C704 H704 118.9 . . ? C705 C704 H704 118.9 . . ? C704 C705 C700 121.6 . . ? C704 C705 C706 118.9(4) . . ? C700 C705 C706 119.5(4) . . ? N700 C706 C705 128.7(7) . . ? N700 C706 H706 115.6 . . ? C705 C706 H706 115.6 . . ? C709 C707 N700 105.7(7) . . ? C709 C707 C708 111.0(7) . . ? N700 C707 C708 114.2(8) . . ? C709 C707 H707 108.6 . . ? N700 C707 H707 108.6 . . ? C708 C707 H707 108.6 . . ? C707 C708 H70A 109.5 . . ? C707 C708 H70B 109.5 . . ? H70A C708 H70B 109.5 . . ? C707 C708 H70C 109.5 . . ? H70A C708 H70C 109.5 . . ? H70B C708 H70C 109.5 . . ? C707 C709 N701 109.1(7) . . ? C707 C709 H70D 109.9 . . ? N701 C709 H70D 109.9 . . ? C707 C709 H70E 109.9 . . ? N701 C709 H70E 109.9 . . ? H70D C709 H70E 108.3 . . ? N701 C710 C711 125.2(4) . . ? N701 C710 H710 117.4 . . ? C711 C710 H710 117.4 . . ? C710 C711 C716 124.0 . . ? C710 C711 C712 118.8 . . ? C716 C711 C712 117.1 . . ? C713 C712 C711 124.5 . . ? C713 C712 H712 117.7 . . ? C711 C712 H712 117.7 . . ? C712 C713 C714 117.1 . . ? C712 C713 H713 121.4 . . ? C714 C713 H713 121.4 . . ? C715 C714 C713 122.9 . . ? C715 C714 H714 118.5 . . ? C713 C714 H714 118.5 . . ? C714 C715 C716 118.8 . . ? C714 C715 H715 120.6 . . ? C716 C715 H715 120.6 . . ? O701 C716 C715 117.8(3) . . ? O701 C716 C711 122.8(3) . . ? C715 C716 C711 119.5 . . ? O800 C800 C801 119.1(7) . . ? O800 C800 C805 124.0(7) . . ? C801 C800 C805 116.9(7) . . ? C802 C801 C800 121.9(8) . . ? C802 C801 H801 119.0 . . ? C800 C801 H801 119.0 . . ? C801 C802 C803 122.1(9) . . ? C801 C802 H802 118.9 . . ? C803 C802 H802 118.9 . . ? C804 C803 C802 117.1(9) . . ? C804 C803 H803 121.5 . . ? C802 C803 H803 121.5 . . ? C803 C804 C805 122.0(8) . . ? C803 C804 H804 119.0 . . ? C805 C804 H804 119.0 . . ? C804 C805 C806 117.5(7) . . ? C804 C805 C800 119.9(7) . . ? C806 C805 C800 122.4(7) . . ? N800 C806 C805 126.5(7) . . ? N800 C806 H806 116.8 . . ? C805 C806 H806 116.8 . . ? C809 C807 N800 105.1(6) . . ? C809 C807 C808 111.3(6) . . ? N800 C807 C808 114.2(6) . . ? C809 C807 H807 108.7 . . ? N800 C807 H807 108.7 . . ? C808 C807 H807 108.7 . . ? C807 C808 H80A 109.5 . . ? C807 C808 H80B 109.5 . . ? H80A C808 H80B 109.5 . . ? C807 C808 H80C 109.5 . . ? H80A C808 H80C 109.5 . . ? H80B C808 H80C 109.5 . . ? N801 C809 C807 108.3(6) . . ? N801 C809 H80D 110.0 . . ? C807 C809 H80D 110.0 . . ? N801 C809 H80E 110.0 . . ? C807 C809 H80E 110.0 . . ? H80D C809 H80E 108.4 . . ? N801 C810 C811 125.9(3) . . ? N801 C810 H810 117.1 . . ? C811 C810 H810 117.1 . . ? C816 C811 C810 123.9 . . ? C816 C811 C812 118.0 . . ? C810 C811 C812 118.1 . . ? C813 C812 C811 122.5 . . ? C813 C812 H812 118.8 . . ? C811 C812 H812 118.8 . . ? C812 C813 C814 118.3 . . ? C812 C813 H813 120.9 . . ? C814 C813 H813 120.9 . . ? C815 C814 C813 121.4 . . ? C815 C814 H814 119.3 . . ? C813 C814 H814 119.3 . . ? C814 C815 C816 120.4 . . ? C814 C815 H815 119.8 . . ? C816 C815 H815 119.8 . . ? O801 C816 C815 118.2(3) . . ? O801 C816 C811 122.4(3) . . ? C815 C816 C811 119.3 . . ? C506 N500 C507 123.9(6) . . ? C506 N500 Mn5 122.5(5) . . ? C507 N500 Mn5 113.1(5) . . ? C510 N501 C509 119.6(7) . . ? C510 N501 Mn5 127.2(5) . . ? C509 N501 Mn5 112.8(5) . . ? C606 N600 C607 123.8(7) . . ? C606 N600 Mn6 125.0(5) . . ? C607 N600 Mn6 111.2(6) . . ? C610 N601 C609 121.9(7) . . ? C610 N601 Mn6 124.7(5) . . ? C609 N601 Mn6 113.4(6) . . ? C706 N700 C707 122.9(7) . . ? C706 N700 Mn7 123.0(5) . . ? C707 N700 Mn7 114.0(5) . . ? C710 N701 C709 120.5(7) . . ? C710 N701 Mn7 125.8(5) . . ? C709 N701 Mn7 113.6(6) . . ? C806 N800 C807 122.1(6) . . ? C806 N800 Mn8 124.3(5) . . ? C807 N800 Mn8 113.5(5) . . ? C810 N801 C809 120.3(6) . . ? C810 N801 Mn8 126.4(4) . . ? C809 N801 Mn8 113.3(5) . . ? C2 O1 Mn3 113.8(5) . . ? C2 O2 Cr1 113.2(4) . . ? C1 O3 Mn3 111.8(4) . . ? C1 O4 Cr1 111.4(5) . . ? C4 O5 Cr1 113.5(5) . . ? C4 O6 Mn1 113.6(4) . . ? C3 O7 Cr1 112.2(4) . . ? C3 O8 Mn1 112.7(5) . . ? C6 O9 Mn1 111.8(4) . . ? C6 O10 Cr2 112.4(5) . . ? C5 O11 Mn1 113.6(4) . . ? C5 O12 Cr2 112.9(4) . . ? C8 O13 Cr2 111.7(4) . . ? C8 O14 Mn2 112.1(5) 1_464 . ? C7 O15 Cr2 113.5(5) . . ? C7 O16 Mn2 112.0(5) 1_464 . ? C9 O17 Mn2 112.6(5) . . ? C9 O18 Cr3 113.1(5) . . ? C10 O19 Mn2 111.2(4) . . ? C10 O20 Cr3 112.4(5) . . ? C11 O21 Cr3 111.3(5) . . ? C11 O22 Mn3 111.8(5) . . ? C12 O23 Cr3 112.2(5) . . ? C12 O24 Mn3 113.1(5) . . ? C13 O25 Mn1 113.5(5) . . ? C13 O26 Cr4 114.0(5) 1_554 . ? C14 O27 Mn1 113.3(4) . . ? C14 O28 Cr4 112.7(4) 1_554 . ? C16 O29 Cr2 110.8(5) . 1_545 ? C16 O30 Mn4 111.2(4) . . ? C15 O31 Cr2 113.4(4) . 1_545 ? C15 O32 Mn4 114.4(5) . . ? C17 O33 Mn4 112.8(5) . . ? C17 O34 Cr3 114.5(5) 1_465 . ? C18 O35 Mn4 112.4(5) . . ? C18 O36 Cr3 112.0(4) 1_465 . ? C19 O37 Mn4 113.2(5) . . ? C19 O38 Cr1 113.0(4) . . ? C20 O39 Mn4 113.1(5) . . ? C20 O40 Cr1 113.6(4) . . ? C22 O41 Mn2 111.9(4) . 1_545 ? C22 O42 Cr4 113.5(5) . . ? C21 O43 Mn2 113.4(5) . 1_545 ? C21 O44 Cr4 113.8(5) . . ? C23 O45 Cr4 112.7(4) . . ? C23 O46 Mn3 112.6(4) . . ? C24 O47 Cr4 112.1(4) . . ? C24 O48 Mn3 111.8(4) . . ? C500 O500 Mn5 130.2(5) . . ? C516 O501 Mn5 130.0(4) . . ? C600 O600 Mn6 129.4(4) . . ? C616 O601 Mn6 129.2(4) . . ? C700 O700 Mn7 128.6(4) . . ? C716 O701 Mn7 128.8(4) . . ? C800 O800 Mn8 127.7(4) . . ? C816 O801 Mn8 128.9(4) . . ? O2 Cr1 O5 94.8(2) . . ? O2 Cr1 O40 91.5(2) . . ? O5 Cr1 O40 91.7(2) . . ? O2 Cr1 O38 171.9(2) . . ? O5 Cr1 O38 91.3(2) . . ? O40 Cr1 O38 82.8(2) . . ? O2 Cr1 O7 92.4(2) . . ? O5 Cr1 O7 83.9(2) . . ? O40 Cr1 O7 174.3(2) . . ? O38 Cr1 O7 93.6(2) . . ? O2 Cr1 O4 83.6(2) . . ? O5 Cr1 O4 176.0(2) . . ? O40 Cr1 O4 91.9(2) . . ? O38 Cr1 O4 90.7(2) . . ? O7 Cr1 O4 92.6(2) . . ? O31 Cr2 O12 175.5(2) 1_565 . ? O31 Cr2 O10 97.0(2) 1_565 . ? O12 Cr2 O10 83.7(2) . . ? O31 Cr2 O15 93.9(2) 1_565 . ? O12 Cr2 O15 90.6(2) . . ? O10 Cr2 O15 91.3(2) . . ? O31 Cr2 O13 91.4(2) 1_565 . ? O12 Cr2 O13 88.3(2) . . ? O10 Cr2 O13 170.1(2) . . ? O15 Cr2 O13 82.9(2) . . ? O31 Cr2 O29 83.6(2) 1_565 1_565 ? O12 Cr2 O29 92.0(2) . 1_565 ? O10 Cr2 O29 90.5(2) . 1_565 ? O15 Cr2 O29 177.0(2) . 1_565 ? O13 Cr2 O29 95.6(2) . 1_565 ? O18 Cr3 O20 84.1(2) . . ? O18 Cr3 O36 90.8(2) . . ? O20 Cr3 O36 94.9(2) . . ? O18 Cr3 O34 92.6(2) . . ? O20 Cr3 O34 176.0(2) . . ? O36 Cr3 O34 82.9(2) . . ? O18 Cr3 O23 175.5(3) . . ? O20 Cr3 O23 91.5(2) . . ? O36 Cr3 O23 90.2(2) . . ? O34 Cr3 O23 91.8(3) . . ? O18 Cr3 O21 95.6(2) . . ? O20 Cr3 O21 90.3(2) . . ? O36 Cr3 O21 172.2(2) . . ? O34 Cr3 O21 92.3(2) . . ? O23 Cr3 O21 83.7(2) . . ? O42 Cr4 O45 91.4(2) . . ? O42 Cr4 O44 83.7(2) . . ? O45 Cr4 O44 92.0(2) . . ? O42 Cr4 O26 172.0(2) . . ? O45 Cr4 O26 94.6(2) . . ? O44 Cr4 O26 90.7(2) . . ? O42 Cr4 O28 90.8(2) . . ? O45 Cr4 O28 176.2(2) . . ? O44 Cr4 O28 91.4(2) . . ? O26 Cr4 O28 83.6(2) . . ? O42 Cr4 O47 92.7(2) . . ? O45 Cr4 O47 84.1(2) . . ? O44 Cr4 O47 174.6(2) . . ? O26 Cr4 O47 93.3(2) . . ? O28 Cr4 O47 92.7(2) . . ? O6 Mn1 O11 106.7(2) . . ? O6 Mn1 O27 92.4(2) . . ? O11 Mn1 O27 155.67(19) . . ? O6 Mn1 O25 98.6(2) . . ? O11 Mn1 O25 84.5(2) . . ? O27 Mn1 O25 77.77(19) . . ? O6 Mn1 O8 77.75(19) . . ? O11 Mn1 O8 93.1(2) . . ? O27 Mn1 O8 105.83(19) . . ? O25 Mn1 O8 174.85(19) . . ? O6 Mn1 O9 167.6(2) . . ? O11 Mn1 O9 77.9(2) . . ? O27 Mn1 O9 86.5(2) . . ? O25 Mn1 O9 93.3(2) . . ? O8 Mn1 O9 90.6(2) . . ? O17 Mn2 O43 92.3(2) . 1_565 ? O17 Mn2 O16 103.2(2) . . ? O43 Mn2 O16 160.7(2) 1_565 . ? O17 Mn2 O14 174.8(2) . . ? O43 Mn2 O14 86.9(2) 1_565 . ? O16 Mn2 O14 78.6(2) . . ? O17 Mn2 O41 92.88(19) . 1_565 ? O43 Mn2 O41 78.27(19) 1_565 1_565 ? O16 Mn2 O41 89.4(2) . 1_565 ? O14 Mn2 O41 92.0(2) . 1_565 ? O17 Mn2 O19 77.7(2) . . ? O43 Mn2 O19 99.6(2) 1_565 . ? O16 Mn2 O19 94.9(2) . . ? O14 Mn2 O19 97.4(2) . . ? O41 Mn2 O19 170.3(2) 1_565 . ? O46 Mn3 O3 91.38(19) . . ? O46 Mn3 O24 104.0(2) . . ? O3 Mn3 O24 157.7(2) . . ? O46 Mn3 O48 78.78(18) . . ? O3 Mn3 O48 104.4(2) . . ? O24 Mn3 O48 94.5(2) . . ? O46 Mn3 O1 95.75(19) . . ? O3 Mn3 O1 77.89(19) . . ? O24 Mn3 O1 84.5(2) . . ? O48 Mn3 O1 174.1(2) . . ? O46 Mn3 O22 168.9(2) . . ? O3 Mn3 O22 89.9(2) . . ? O24 Mn3 O22 78.14(19) . . ? O48 Mn3 O22 90.2(2) . . ? O1 Mn3 O22 95.3(2) . . ? O32 Mn4 O33 106.4(2) . . ? O32 Mn4 O37 93.9(2) . . ? O33 Mn4 O37 90.9(2) . . ? O32 Mn4 O30 78.1(2) . . ? O33 Mn4 O30 93.0(2) . . ? O37 Mn4 O30 171.8(2) . . ? O32 Mn4 O35 172.3(2) . . ? O33 Mn4 O35 77.5(2) . . ? O37 Mn4 O35 92.7(2) . . ? O30 Mn4 O35 95.2(2) . . ? O32 Mn4 O39 92.8(2) . . ? O33 Mn4 O39 157.8(2) . . ? O37 Mn4 O39 76.52(18) . . ? O30 Mn4 O39 101.88(19) . . ? O35 Mn4 O39 84.8(2) . . ? O500 Mn5 O501 94.3(3) . . ? O500 Mn5 N501 174.2(3) . . ? O501 Mn5 N501 91.4(3) . . ? O500 Mn5 N500 92.7(3) . . ? O501 Mn5 N500 172.6(3) . . ? N501 Mn5 N500 81.6(3) . . ? O500 Mn5 O1M 93.4(3) . . ? O501 Mn5 O1M 86.7(2) . . ? N501 Mn5 O1M 88.2(3) . . ? N500 Mn5 O1M 95.4(2) . . ? O500 Mn5 O2MA 75.6(4) . . ? O501 Mn5 O2MA 91.0(3) . . ? N501 Mn5 O2MA 103.0(4) . . ? N500 Mn5 O2MA 88.3(3) . . ? O1M Mn5 O2MA 168.6(3) . . ? O500 Mn5 O2MB 101.1(4) . . ? O501 Mn5 O2MB 86.0(3) . . ? N501 Mn5 O2MB 78.0(4) . . ? N500 Mn5 O2MB 90.2(3) . . ? O1M Mn5 O2MB 164.2(4) . . ? O2MA Mn5 O2MB 25.6(3) . . ? O600 Mn6 O601 94.3(3) . . ? O600 Mn6 N601 174.0(3) . . ? O601 Mn6 N601 91.6(3) . . ? O600 Mn6 N600 92.4(3) . . ? O601 Mn6 N600 173.0(3) . . ? N601 Mn6 N600 81.7(3) . . ? O600 Mn6 O4M 93.0(3) . . ? O601 Mn6 O4M 88.7(2) . . ? N601 Mn6 O4M 88.5(3) . . ? N600 Mn6 O4M 93.3(2) . . ? O600 Mn6 O3M 92.7(3) . . ? O601 Mn6 O3M 87.1(2) . . ? N601 Mn6 O3M 86.2(3) . . ? N600 Mn6 O3M 90.3(2) . . ? O4M Mn6 O3M 173.1(3) . . ? O700 Mn7 O701 94.4(3) . . ? O700 Mn7 N701 170.6(3) . . ? O701 Mn7 N701 92.4(3) . . ? O700 Mn7 N700 92.7(3) . . ? O701 Mn7 N700 172.3(3) . . ? N701 Mn7 N700 80.8(3) . . ? O700 Mn7 O6M 91.6(3) . . ? O701 Mn7 O6M 85.4(2) . . ? N701 Mn7 O6M 95.4(3) . . ? N700 Mn7 O6M 91.5(2) . . ? O700 Mn7 O5MB 101.9(5) . . ? O701 Mn7 O5MB 85.9(5) . . ? N701 Mn7 O5MB 72.2(5) . . ? N700 Mn7 O5MB 95.5(5) . . ? O6M Mn7 O5MB 164.5(4) . . ? O700 Mn7 O5MA 78.9(3) . . ? O701 Mn7 O5MA 94.6(3) . . ? N701 Mn7 O5MA 94.2(3) . . ? N700 Mn7 O5MA 89.7(3) . . ? O6M Mn7 O5MA 170.4(2) . . ? O5MB Mn7 O5MA 24.0(4) . . ? O800 Mn8 O801 94.4(2) . . ? O800 Mn8 N801 173.0(2) . . ? O801 Mn8 N801 91.9(3) . . ? O800 Mn8 N800 92.4(2) . . ? O801 Mn8 N800 172.2(2) . . ? N801 Mn8 N800 81.5(3) . . ? O800 Mn8 O8M 91.0(2) . . ? O801 Mn8 O8M 84.5(2) . . ? N801 Mn8 O8M 92.5(2) . . ? N800 Mn8 O8M 91.7(2) . . ? O800 Mn8 O7M 85.4(2) . . ? O801 Mn8 O7M 92.4(2) . . ? N801 Mn8 O7M 91.4(2) . . ? N800 Mn8 O7M 91.8(2) . . ? O8M Mn8 O7M 175.05(19) . . ? Cl1 C1D Cl2 111.8(9) . . ? Cl1 C1D H1D1 109.2 . . ? Cl2 C1D H1D1 109.2 . . ? Cl1 C1D H1D2 109.2 . . ? Cl2 C1D H1D2 109.2 . . ? H1D1 C1D H1D2 107.9 . . ? Cl4 C2D Cl3 109.4(12) . . ? Cl4 C2D H2D1 109.8 . . ? Cl3 C2D H2D1 109.8 . . ? Cl4 C2D H2D2 109.8 . . ? Cl3 C2D H2D2 109.8 . . ? H2D1 C2D H2D2 108.2 . . ? Cl6 C3D Cl5 130(3) . . ? Cl6 C3D H3D1 104.7 . . ? Cl5 C3D H3D1 104.7 . . ? Cl6 C3D H3D2 104.7 . . ? Cl5 C3D H3D2 104.7 . . ? H3D1 C3D H3D2 105.7 . . ? O1M C1M H1M1 109.5 . . ? O1M C1M H1M2 109.5 . . ? H1M1 C1M H1M2 109.5 . . ? O1M C1M H1M3 109.5 . . ? H1M1 C1M H1M3 109.5 . . ? H1M2 C1M H1M3 109.5 . . ? O3M C3M H3M1 109.5 . . ? O3M C3M H3M2 109.5 . . ? H3M1 C3M H3M2 109.5 . . ? O3M C3M H3M3 109.5 . . ? H3M1 C3M H3M3 109.5 . . ? H3M2 C3M H3M3 109.5 . . ? O4M C4M H4M1 109.5 . . ? O4M C4M H4M2 109.5 . . ? H4M1 C4M H4M2 109.5 . . ? O4M C4M H4M3 109.5 . . ? H4M1 C4M H4M3 109.5 . . ? H4M2 C4M H4M3 109.5 . . ? C2MA O2MA Mn5 123.6(11) . . ? O2MA C2MA H2M1 109.5 . . ? O2MA C2MA H2M2 109.5 . . ? H2M1 C2MA H2M2 109.5 . . ? O2MA C2MA H2M3 109.5 . . ? H2M1 C2MA H2M3 109.5 . . ? H2M2 C2MA H2M3 109.5 . . ? C2MB O2MB Mn5 117.2(12) . . ? O2MB C2MB H2M4 109.5 . . ? O2MB C2MB H2M5 109.5 . . ? H2M4 C2MB H2M5 109.5 . . ? O2MB C2MB H2M6 109.5 . . ? H2M4 C2MB H2M6 109.5 . . ? H2M5 C2MB H2M6 109.5 . . ? C5MA O5MA Mn7 127.3(9) . . ? O5MA C5MA H5M1 109.5 . . ? O5MA C5MA H5M2 109.5 . . ? H5M1 C5MA H5M2 109.5 . . ? O5MA C5MA H5M3 109.5 . . ? H5M1 C5MA H5M3 109.5 . . ? H5M2 C5MA H5M3 109.5 . . ? C5MB O5MB Mn7 117.0(14) . . ? O5MB C5MB H5M4 109.5 . . ? O5MB C5MB H5M5 109.5 . . ? H5M4 C5MB H5M5 109.5 . . ? O5MB C5MB H5M6 109.5 . . ? H5M4 C5MB H5M6 109.5 . . ? H5M5 C5MB H5M6 109.5 . . ? O6M C6M H6M1 109.5 . . ? O6M C6M H6M2 109.5 . . ? H6M1 C6M H6M2 109.5 . . ? O6M C6M H6M3 109.5 . . ? H6M1 C6M H6M3 109.5 . . ? H6M2 C6M H6M3 109.5 . . ? O7M C7M H7M1 109.5 . . ? O7M C7M H7M2 109.5 . . ? H7M1 C7M H7M2 109.5 . . ? O7M C7M H7M3 109.5 . . ? H7M1 C7M H7M3 109.5 . . ? H7M2 C7M H7M3 109.5 . . ? O8M C8M H8M1 109.5 . . ? O8M C8M H8M2 109.5 . . ? H8M1 C8M H8M2 109.5 . . ? O8M C8M H8M3 109.5 . . ? H8M1 C8M H8M3 109.5 . . ? H8M2 C8M H8M3 109.5 . . ? C1M O1M Mn5 138.3(7) . . ? C3M O3M Mn6 121.7(7) . . ? C4M O4M Mn6 138.5(8) . . ? C6M O6M Mn7 128.8(6) . . ? C7M O7M Mn8 126.8(7) . . ? C8M O8M Mn8 128.7(6) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.161 _refine_diff_density_min -0.684 _refine_diff_density_rms 0.114