# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2011 data_publication_text _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 #TrackingRef '- complex 1 (revised).cif' _publ_contact_author_name 'Christine M. Beavers' _publ_contact_author_address ;Advanced Light Source Lawrence Berkeley National Lab One Cyclotron Rd MS 7-222 Berkeley, CA 94720 ; _publ_contact_author_email cmbeavers@lbl.gov _publ_contact_author_phone (510)495-2448 _publ_author_id_iucr 12919 _publ_section_acknowledgements ; The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. ; loop_ _publ_author_name E.Koumousi S.Mukherjee C.Beavers S.Teat G.Christou T.Stamatatos data_ek403d _database_code_depnum_ccdc_archive 'CCDC 827419' #TrackingRef '- complex 1 (revised).cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ; C56 H36 Ca Mn4 N4 O20, 2(C8 H20 N), 4(C H2 Cl2) ; _chemical_formula_sum 'C76 H84 Ca Cl8 Mn4 N6 O20' _chemical_formula_weight 1944.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0020 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' H H 0.0000 0.0000 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' N N -0.0031 0.0040 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' O O -0.0041 0.0074 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' Cl Cl 0.1408 0.1896 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' Ca Ca 0.1994 0.3638 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' Mn Mn 0.2237 0.8587 'WCROMER Program in WinGX L.Kissel & R.H.Pratt Acta Cryst A46 170 1990' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 27.7602(9) _cell_length_b 27.4445(8) _cell_length_c 22.1179(6) _cell_angle_alpha 90.00 _cell_angle_beta 96.006(2) _cell_angle_gamma 90.00 _cell_volume 16758.4(9) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9487 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 30.66 _exptl_crystal_description block _exptl_crystal_colour 'dark brown' _exptl_crystal_size_max 0.32 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.542 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7984 _exptl_absorpt_coefficient_mu 1.232 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.70 _exptl_absorpt_correction_T_max 0.84 _exptl_absorpt_process_details 'SADABS-2008/1 (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Beamline 11.3.1 at the Advanced Light Source' _diffrn_radiation_monochromator silicon(111) _diffrn_measurement_device_type 'Bruker Apex2' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 8.3 _diffrn_reflns_number 92201 _diffrn_reflns_av_R_equivalents 0.0512 _diffrn_reflns_av_sigmaI/netI 0.0394 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.83 _diffrn_reflns_theta_max 28.90 _reflns_number_total 16995 _reflns_number_gt 12650 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Apex2 v2010.3 (Bruker, 2010)' _computing_cell_refinement 'SAINT V7.68A (Bruker, 2010)' _computing_data_reduction SAINT _computing_structure_solution SHELXS _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL 5.1, XP (Sheldrick, 1994)' _computing_publication_material SHELXL-97 _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. Hydrogen atoms were geometrically affixed and refined as riding, with U(H) = 1.2*U(C) for secondary and aromatic carbons, and U(H) = 1.5*U(C) for terminal carbons. The experimental crystal was twinned with a high mosaicity that made any attempts at twin integration fail. This crystal was representative of all found in the sample. The F~obs~ values were consistently higher than F~calc~. This unresolved twinning is probably responsible for the residual electron density peaks that are in chemically meaningless positions. The molecule of interest in this structure is chiral. The enantiomer of this molecule is present at 0.1 occupancy, overlapping with the major enantiomer. The minor enantiomer's occupancy was determined by the peak heights of the manganese positions. Due to the low occupancy, the minor enantiomer was refined as a rigid group (AFIX 6) with thermal parameter similarity restraints. The tetraethylammonium counterions have been restrained to be similar, with respect to geometry and thermal parameters. Two of the three NEt4^+^ positions are disordered over inversion centers, and exist at 0.5 occupancy. The site accross the inversion center was occupied by disordered dichloromethane(DCM) molecules. The refinement of those and other DCM molecules was hampered by extreme disorder and eventually, after refining 9 poorly behaved positions with a sum of 2.75 DCM molecules, the decision was made to use the program SQUEEZE to remove the DCM molecules. SQUEEZE determined that there were two solvent voids in the assymetric unit, all existing along the 2-fold axis. within these voids, it found 75 and 100 electrons, which are rough approximations of two DCM molecules in each void. ; _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^)+(0.1955P)^2^+32.8303P] 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 16995 _refine_ls_number_parameters 1525 _refine_ls_number_restraints 2538 _refine_ls_R_factor_all 0.1072 _refine_ls_R_factor_gt 0.0910 _refine_ls_wR_factor_ref 0.2968 _refine_ls_wR_factor_gt 0.2788 _refine_ls_goodness_of_fit_ref 1.059 _refine_ls_restrained_S_all 1.019 _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 Mn1_10 Mn 0.35367(3) 0.17393(3) 0.39802(3) 0.0488(2) Uani 0.90 1 d PU A 1 Mn2_10 Mn 0.32625(3) 0.00953(3) 0.37554(3) 0.0541(2) Uani 0.90 1 d PU A 1 Mn4_10 Mn 0.18894(3) 0.20282(3) 0.38416(3) 0.0493(2) Uani 0.90 1 d PU A 1 Mn3_10 Mn 0.16135(3) 0.03723(3) 0.36833(4) 0.0545(2) Uani 0.90 1 d PU A 1 Ca1_10 Ca 0.25422(6) 0.11109(7) 0.29985(6) 0.0500(5) Uani 0.90 1 d PU A 1 O21_10 O 0.28656(13) 0.16896(11) 0.37809(15) 0.0497(7) Uani 0.90 1 d PU A 1 O11_10 O 0.31892(14) 0.07706(12) 0.37253(16) 0.0535(8) Uani 0.90 1 d PU A 1 O41_10 O 0.22788(14) 0.04505(12) 0.36386(16) 0.0557(8) Uani 0.90 1 d PU A 1 O31_10 O 0.19361(13) 0.13673(12) 0.36456(15) 0.0522(8) Uani 0.90 1 d PU A 1 O81_10 O 0.14254(17) 0.01820(16) 0.27919(18) 0.0704(11) Uani 0.90 1 d PU A 1 O82_10 O 0.18181(15) 0.08211(13) 0.24600(16) 0.0604(9) Uani 0.90 1 d PU A 1 C81_10 C 0.1580(2) 0.04417(18) 0.2366(2) 0.0546(11) Uani 0.90 1 d PU A 1 C82_10 C 0.1455(2) 0.02726(19) 0.1726(2) 0.0555(12) Uani 0.90 1 d PU A 1 C83_10 C 0.1133(2) -0.0110(2) 0.1586(3) 0.0620(13) Uani 0.90 1 d PU A 1 H83A_10 H 0.0975 -0.0266 0.1895 0.074 Uiso 0.90 1 calc PR A 1 C84_10 C 0.1047(3) -0.0261(2) 0.0971(3) 0.0742(17) Uani 0.90 1 d PU A 1 H84A_10 H 0.0832 -0.0524 0.0862 0.089 Uiso 0.90 1 calc PR A 1 C85_10 C 0.1271(3) -0.0027(3) 0.0538(3) 0.0758(17) Uani 0.90 1 d PU A 1 H85A_10 H 0.1202 -0.0124 0.0126 0.091 Uiso 0.90 1 calc PR A 1 C86_10 C 0.1590(3) 0.0339(3) 0.0671(3) 0.0728(16) Uani 0.90 1 d PU A 1 H86A_10 H 0.1752 0.0488 0.0361 0.087 Uiso 0.90 1 calc PR A 1 C87_10 C 0.1675(2) 0.0491(2) 0.1270(3) 0.0661(14) Uani 0.90 1 d PU A 1 H87A_10 H 0.1892 0.0754 0.1368 0.079 Uiso 0.90 1 calc PR A 1 O61_10 O 0.32350(15) 0.14390(14) 0.26071(17) 0.0619(9) Uani 0.90 1 d PU A 1 O71_10 O 0.16603(16) 0.22605(15) 0.29642(18) 0.0640(10) Uani 0.90 1 d PU A 1 O72_10 O 0.22172(15) 0.18307(14) 0.25390(17) 0.0601(9) Uani 0.90 1 d PU A 1 C71_10 C 0.1851(2) 0.20789(18) 0.2506(2) 0.0541(11) Uani 0.90 1 d PU A 1 C72_10 C 0.1589(2) 0.2196(2) 0.1886(3) 0.0607(13) Uani 0.90 1 d PU A 1 C73_10 C 0.1212(3) 0.2521(2) 0.1825(3) 0.0740(16) Uani 0.90 1 d PU A 1 H73A_10 H 0.1118 0.2688 0.2170 0.089 Uiso 0.90 1 calc PR A 1 C74_10 C 0.0972(3) 0.2602(3) 0.1256(4) 0.089(2) Uani 0.90 1 d PU A 1 H74A_10 H 0.0720 0.2837 0.1208 0.107 Uiso 0.90 1 calc PR A 1 C75_10 C 0.1093(3) 0.2343(3) 0.0745(3) 0.088(2) Uani 0.90 1 d PU A 1 H75A_10 H 0.0917 0.2393 0.0359 0.106 Uiso 0.90 1 calc PR A 1 C76_10 C 0.1467(3) 0.2020(3) 0.0812(3) 0.0850(19) Uani 0.90 1 d PU A 1 H76A_10 H 0.1553 0.1843 0.0471 0.102 Uiso 0.90 1 calc PR A 1 C77_10 C 0.1724(3) 0.1948(3) 0.1386(3) 0.0750(16) Uani 0.90 1 d PU A 1 H77A_10 H 0.1990 0.1730 0.1431 0.090 Uiso 0.90 1 calc PR A 1 O62_10 O 0.37026(15) 0.19819(14) 0.31355(17) 0.0607(9) Uani 0.90 1 d PU A 1 O51_10 O 0.34558(18) -0.00074(15) 0.28784(18) 0.0722(11) Uani 0.90 1 d PU A 1 O52_10 O 0.28187(16) 0.04313(14) 0.24922(18) 0.0648(10) Uani 0.90 1 d PU A 1 C51_10 C 0.3201(2) 0.02035(19) 0.2437(2) 0.0596(13) Uani 0.90 1 d PU A 1 C52_10 C 0.3863(4) -0.0180(4) 0.1127(4) 0.102(2) Uani 0.90 1 d PU A 1 H52A_10 H 0.4124 -0.0384 0.1042 0.123 Uiso 0.90 1 calc PR A 1 C53_10 C 0.3358(3) 0.0159(2) 0.1825(3) 0.0682(14) Uani 0.90 1 d PU A 1 C54_10 C 0.3744(3) -0.0138(3) 0.1716(3) 0.0826(18) Uani 0.90 1 d PU A 1 H54A_10 H 0.3923 -0.0308 0.2039 0.099 Uiso 0.90 1 calc PR A 1 C55_10 C 0.3598(4) 0.0077(4) 0.0657(4) 0.110(3) Uani 0.90 1 d PU A 1 H55A_10 H 0.3674 0.0032 0.0252 0.133 Uiso 0.90 1 calc PR A 1 C56_10 C 0.3232(4) 0.0389(4) 0.0763(3) 0.100(2) Uani 0.90 1 d PU A 1 H56A_10 H 0.3064 0.0571 0.0442 0.121 Uiso 0.90 1 calc PR A 1 C57_10 C 0.3118(3) 0.0429(3) 0.1339(3) 0.0836(19) Uani 0.90 1 d PU A 1 H57A_10 H 0.2868 0.0647 0.1422 0.100 Uiso 0.90 1 calc PR A 1 N41_10 N 0.25578(18) 0.00345(16) 0.38037(19) 0.0530(10) Uani 0.90 1 d PU A 1 N31_10 N 0.15531(17) 0.10837(16) 0.37865(19) 0.0526(10) Uani 0.90 1 d PU A 1 N21_10 N 0.25991(17) 0.20883(16) 0.39431(19) 0.0498(10) Uani 0.90 1 d PU A 1 N11_10 N 0.36023(17) 0.10303(16) 0.39578(19) 0.0512(9) Uani 0.90 1 d PU A 1 O23_10 O 0.18395(15) 0.26387(13) 0.41769(17) 0.0569(9) Uani 0.90 1 d PU A 1 O42_10 O 0.18431(16) -0.02527(13) 0.40206(18) 0.0589(9) Uani 0.90 1 d PU A 1 O12_10 O 0.39003(14) 0.02747(13) 0.41516(17) 0.0571(8) Uani 0.90 1 d PU A 1 C33_10 C 0.0494(3) 0.1382(3) 0.4552(4) 0.0888(19) Uani 0.90 1 d PU A 1 H33A_10 H 0.0573 0.1713 0.4640 0.107 Uiso 0.90 1 calc PR A 1 C65_10 C 0.3698(4) 0.2583(4) 0.1033(3) 0.105(2) Uani 0.90 1 d PU A 1 H65A_10 H 0.3761 0.2738 0.0666 0.126 Uiso 0.90 1 calc PR A 1 O32_10 O 0.12733(14) 0.18041(14) 0.40863(17) 0.0575(9) Uani 0.90 1 d PU A 1 O22_10 O 0.33521(13) 0.23672(12) 0.42804(16) 0.0529(8) Uani 0.90 1 d PU A 1 O43_10 O 0.33346(17) -0.05547(14) 0.3968(2) 0.0711(11) Uani 0.90 1 d PU A 1 C15_10 C 0.5349(3) 0.1279(3) 0.4852(5) 0.107(3) Uani 0.90 1 d PU A 1 H15A_10 H 0.5668 0.1396 0.4967 0.129 Uiso 0.90 1 calc PR A 1 O33_10 O 0.09921(16) 0.02963(15) 0.3894(2) 0.0700(11) Uani 0.90 1 d PU A 1 C27_10 C 0.2170(2) 0.29555(17) 0.4408(2) 0.0542(11) Uani 0.90 1 d PU A 1 O13_10 O 0.41638(15) 0.17814(14) 0.4354(2) 0.0659(10) Uani 0.90 1 d PU A 1 C41_10 C 0.2304(2) -0.03105(19) 0.4002(2) 0.0552(11) Uani 0.90 1 d PU A 1 C42_10 C 0.2534(2) -0.07801(18) 0.4200(2) 0.0573(13) Uani 0.90 1 d PU A 1 C21_10 C 0.28786(19) 0.24289(16) 0.4215(2) 0.0484(10) Uani 0.90 1 d PU A 1 C11_10 C 0.3959(2) 0.07356(19) 0.4171(2) 0.0538(11) Uani 0.90 1 d PU A 1 C61_10 C 0.3485(2) 0.18104(19) 0.2646(2) 0.0547(11) Uani 0.90 1 d PU A 1 C13_10 C 0.4804(3) 0.0614(3) 0.4611(4) 0.0833(19) Uani 0.90 1 d PU A 1 H13A_10 H 0.4745 0.0273 0.4576 0.100 Uiso 0.90 1 calc PR A 1 C22_10 C 0.2675(2) 0.28707(18) 0.4431(2) 0.0509(11) Uani 0.90 1 d PU A 1 C32_10 C 0.0805(2) 0.1105(3) 0.4247(3) 0.0682(15) Uani 0.90 1 d PU A 1 C35_10 C -0.0024(3) 0.0704(3) 0.4615(4) 0.094(2) Uani 0.90 1 d PU A 1 H35A_10 H -0.0314 0.0568 0.4734 0.113 Uiso 0.90 1 calc PR A 1 C16_10 C 0.4982(3) 0.1602(3) 0.4702(4) 0.094(2) Uani 0.90 1 d PU A 1 H16A_10 H 0.5046 0.1941 0.4739 0.113 Uiso 0.90 1 calc PR A 1 C34_10 C 0.0069(4) 0.1188(4) 0.4735(4) 0.101(2) Uani 0.90 1 d PU A 1 H34A_10 H -0.0149 0.1384 0.4935 0.121 Uiso 0.90 1 calc PR A 1 C66_10 C 0.3408(4) 0.2192(4) 0.1011(4) 0.112(3) Uani 0.90 1 d PU A 1 H66A_10 H 0.3250 0.2092 0.0629 0.135 Uiso 0.90 1 calc PR A 1 C26_10 C 0.2015(2) 0.33957(19) 0.4626(2) 0.0599(13) Uani 0.90 1 d PU A 1 H26A_10 H 0.1677 0.3454 0.4613 0.072 Uiso 0.90 1 calc PR A 1 C31_10 C 0.1222(2) 0.1338(2) 0.4036(2) 0.0557(11) Uani 0.90 1 d PU A 1 C24_10 C 0.2828(3) 0.36674(19) 0.4889(2) 0.0632(14) Uani 0.90 1 d PU A 1 H24A_10 H 0.3050 0.3910 0.5048 0.076 Uiso 0.90 1 calc PR A 1 C14_10 C 0.5261(3) 0.0781(3) 0.4838(5) 0.105(3) Uani 0.90 1 d PU A 1 H14A_10 H 0.5509 0.0558 0.4980 0.126 Uiso 0.90 1 calc PR A 1 C47_10 C 0.3031(2) -0.08729(19) 0.4144(2) 0.0588(13) Uani 0.90 1 d PU A 1 C12_10 C 0.4425(2) 0.0946(2) 0.4433(3) 0.0669(14) Uani 0.90 1 d PU A 1 C43_10 C 0.2243(3) -0.1146(2) 0.4410(3) 0.0703(15) Uani 0.90 1 d PU A 1 H43A_10 H 0.1916 -0.1074 0.4465 0.084 Uiso 0.90 1 calc PR A 1 C23_10 C 0.2996(2) 0.32369(18) 0.4689(2) 0.0561(12) Uani 0.90 1 d PU A 1 H23A_10 H 0.3336 0.3180 0.4722 0.067 Uiso 0.90 1 calc PR A 1 C45_10 C 0.2911(3) -0.1702(2) 0.4474(3) 0.0769(17) Uani 0.90 1 d PU A 1 H45A_10 H 0.3041 -0.2018 0.4562 0.092 Uiso 0.90 1 calc PR A 1 C37_10 C 0.0700(2) 0.0601(2) 0.4156(3) 0.0640(14) Uani 0.90 1 d PU A 1 C62_10 C 0.3549(2) 0.2091(2) 0.2080(2) 0.0620(13) Uani 0.90 1 d PU A 1 C44_10 C 0.2420(3) -0.1612(2) 0.4539(3) 0.0854(19) Uani 0.90 1 d PU A 1 H44A_10 H 0.2216 -0.1862 0.4668 0.103 Uiso 0.90 1 calc PR A 1 C63_10 C 0.3840(2) 0.2503(2) 0.2103(3) 0.0667(14) Uani 0.90 1 d PU A 1 H63A_10 H 0.3997 0.2609 0.2482 0.080 Uiso 0.90 1 calc PR A 1 C36_10 C 0.0273(2) 0.0415(3) 0.4340(3) 0.0726(16) Uani 0.90 1 d PU A 1 H36A_10 H 0.0192 0.0082 0.4271 0.087 Uiso 0.90 1 calc PR A 1 C46_10 C 0.3205(3) -0.13488(19) 0.4287(3) 0.0648(14) Uani 0.90 1 d PU A 1 H46A_10 H 0.3535 -0.1422 0.4252 0.078 Uiso 0.90 1 calc PR A 1 C17_10 C 0.4512(2) 0.1444(2) 0.4495(3) 0.0700(15) Uani 0.90 1 d PU A 1 C25_10 C 0.2333(3) 0.3754(2) 0.4861(3) 0.0663(15) Uani 0.90 1 d PU A 1 H25A_10 H 0.2214 0.4054 0.5001 0.080 Uiso 0.90 1 calc PR A 1 C64_10 C 0.3906(3) 0.2765(3) 0.1578(3) 0.0868(19) Uani 0.90 1 d PU A 1 H64A_10 H 0.4088 0.3058 0.1596 0.104 Uiso 0.90 1 calc PR A 1 C67_10 C 0.3330(3) 0.1926(3) 0.1530(3) 0.089(2) Uani 0.90 1 d PU A 1 H67A_10 H 0.3133 0.1641 0.1505 0.107 Uiso 0.90 1 calc PR A 1 Mn1_11 Mn 0.35729(19) 0.04970(19) 0.3908(3) 0.074(2) Uani 0.10 1 d PGU B 2 Mn4_11 Mn 0.1928(2) 0.01861(19) 0.3738(3) 0.078(2) Uani 0.10 1 d PGU B 2 Ca1_11 Ca 0.25717(18) 0.11877(18) 0.30328(17) 0.048(5) Uani 0.10 1 d PGU B 2 Mn2_11 Mn 0.3283(2) 0.21439(18) 0.3929(3) 0.076(2) Uani 0.10 1 d PGU B 2 Mn3_11 Mn 0.16385(19) 0.1839(2) 0.3824(3) 0.076(2) Uani 0.10 1 d PGU B 2 O21_11 O 0.29063(18) 0.05507(16) 0.3720(2) 0.060(5) Uani 0.10 1 d PGU B 2 O11_11 O 0.32156(17) 0.14719(17) 0.3805(2) 0.062(5) Uani 0.10 1 d PGU B 2 O41_11 O 0.23036(18) 0.17828(17) 0.3760(2) 0.054(4) Uani 0.10 1 d PGU B 2 O31_11 O 0.19695(17) 0.08601(19) 0.3644(2) 0.058(4) Uani 0.10 1 d PGU B 2 O81_11 O 0.1455(2) 0.2113(2) 0.2968(3) 0.057(6) Uani 0.10 1 d PGU B 2 O82_11 O 0.1844(2) 0.1512(2) 0.2539(2) 0.065(5) Uani 0.10 1 d PGU B 2 C81_11 C 0.1598(2) 0.1902(2) 0.2503(3) 0.064(5) Uani 0.10 1 d PGU B 2 C82_11 C 0.1478(3) 0.2121(3) 0.1891(3) 0.067(5) Uani 0.10 1 d PGU B 2 C83_11 C 0.1163(3) 0.2509(3) 0.1818(4) 0.075(5) Uani 0.10 1 d PGU B 2 H83B_11 H 0.1025 0.2641 0.2158 0.090 Uiso 0.10 1 calc PR B 2 C84_11 C 0.1045(3) 0.2710(4) 0.1234(4) 0.083(5) Uani 0.10 1 d PGU B 2 H84B_11 H 0.0814 0.2965 0.1169 0.099 Uiso 0.10 1 calc PR B 2 C85_11 C 0.1271(4) 0.2530(4) 0.0765(3) 0.086(5) Uani 0.10 1 d PGU B 2 H85B_11 H 0.1196 0.2667 0.0371 0.104 Uiso 0.10 1 calc PR B 2 C86_11 C 0.1602(4) 0.2158(4) 0.0839(3) 0.083(5) Uani 0.10 1 d PGU B 2 H86B_11 H 0.1765 0.2046 0.0508 0.099 Uiso 0.10 1 calc PR B 2 C87_11 C 0.1694(3) 0.1949(3) 0.1419(3) 0.075(5) Uani 0.10 1 d PGU B 2 H87B_11 H 0.1912 0.1682 0.1478 0.089 Uiso 0.10 1 calc PR B 2 O61_11 O 0.3259(2) 0.0920(2) 0.2590(2) 0.074(6) Uani 0.10 1 d PGU B 2 O71_11 O 0.1698(2) 0.0034(2) 0.2836(3) 0.065(6) Uani 0.10 1 d PGU B 2 O72_11 O 0.2255(2) 0.0518(2) 0.2469(2) 0.066(5) Uani 0.10 1 d PGU B 2 C71_11 C 0.1880(2) 0.0263(2) 0.2404(3) 0.062(5) Uani 0.10 1 d PGU B 2 C72_11 C 0.1612(3) 0.0200(3) 0.1775(3) 0.061(5) Uani 0.10 1 d PGU B 2 C73_11 C 0.1244(3) -0.0129(3) 0.1672(4) 0.065(5) Uani 0.10 1 d PGU B 2 H73B_11 H 0.1155 -0.0333 0.1989 0.078 Uiso 0.10 1 calc PR B 2 C74_11 C 0.1003(3) -0.0158(4) 0.1087(4) 0.070(5) Uani 0.10 1 d PGU B 2 H74B_11 H 0.0744 -0.0383 0.1006 0.084 Uiso 0.10 1 calc PR B 2 C75_11 C 0.1135(4) 0.0138(4) 0.0619(3) 0.075(5) Uani 0.10 1 d PGU B 2 H75B_11 H 0.0968 0.0111 0.0223 0.089 Uiso 0.10 1 calc PR B 2 C76_11 C 0.1508(4) 0.0472(4) 0.0730(3) 0.070(5) Uani 0.10 1 d PGU B 2 H76B_11 H 0.1592 0.0676 0.0410 0.083 Uiso 0.10 1 calc PR B 2 C77_11 C 0.1759(3) 0.0512(3) 0.1301(2) 0.064(5) Uani 0.10 1 d PGU B 2 H77B_11 H 0.2018 0.0736 0.1380 0.076 Uiso 0.10 1 calc PR B 2 O62_11 O 0.3734(2) 0.0344(2) 0.3033(3) 0.080(7) Uani 0.10 1 d PGU B 2 O51_11 O 0.3468(2) 0.2335(2) 0.3073(3) 0.075(7) Uani 0.10 1 d PGU B 2 O52_11 O 0.2835(2) 0.1922(2) 0.2627(2) 0.066(7) Uani 0.10 1 d PGU B 2 C51_11 C 0.3216(2) 0.2163(2) 0.2608(3) 0.066(5) Uani 0.10 1 d PGU B 2 C52_11 C 0.3872(4) 0.2690(4) 0.1343(4) 0.093(6) Uani 0.10 1 d PGU B 2 H52B_11 H 0.4124 0.2912 0.1278 0.111 Uiso 0.10 1 calc PR B 2 C53_11 C 0.3370(3) 0.2272(3) 0.2004(3) 0.076(5) Uani 0.10 1 d PGU B 2 C54_11 C 0.3755(3) 0.2590(3) 0.1948(4) 0.076(5) Uani 0.10 1 d PGU B 2 H54B_11 H 0.3932 0.2733 0.2294 0.092 Uiso 0.10 1 calc PR B 2 C55_11 C 0.3607(4) 0.2455(4) 0.0846(4) 0.104(6) Uani 0.10 1 d PGU B 2 H55B_11 H 0.3688 0.2521 0.0447 0.125 Uiso 0.10 1 calc PR B 2 C56_11 C 0.3252(4) 0.2147(4) 0.0913(3) 0.101(6) Uani 0.10 1 d PGU B 2 H56B_11 H 0.3077 0.2001 0.0568 0.121 Uiso 0.10 1 calc PR B 2 C57_11 C 0.3138(3) 0.2041(3) 0.1485(3) 0.089(5) Uani 0.10 1 d PGU B 2 H57B_11 H 0.2895 0.1805 0.1533 0.106 Uiso 0.10 1 calc PR B 2 N41_11 N 0.2587(2) 0.21726(17) 0.3991(2) 0.051(5) Uani 0.10 1 d PGU B 2 N31_11 N 0.15857(17) 0.1118(2) 0.3828(2) 0.056(5) Uani 0.10 1 d PGU B 2 N21_11 N 0.2640(2) 0.01284(16) 0.3826(3) 0.056(5) Uani 0.10 1 d PGU B 2 N11_11 N 0.36345(17) 0.1203(2) 0.3989(2) 0.053(5) Uani 0.10 1 d PGU B 2 O23_11 O 0.1887(3) -0.0449(2) 0.3981(4) 0.066(6) Uani 0.10 1 d PGU B 2 O42_11 O 0.1863(2) 0.2438(2) 0.4248(3) 0.063(5) Uani 0.10 1 d PGU B 2 O12_11 O 0.3929(2) 0.1946(2) 0.4300(3) 0.069(6) Uani 0.10 1 d PGU B 2 C33_11 C 0.0523(2) 0.0700(3) 0.4530(4) 0.080(5) Uani 0.10 1 d PGU B 2 H33B_11 H 0.0595 0.0362 0.4524 0.096 Uiso 0.10 1 calc PR B 2 C65_11 C 0.3711(4) -0.0060(4) 0.0854(4) 0.100(6) Uani 0.10 1 d PGU B 2 H65B_11 H 0.3761 -0.0184 0.0464 0.120 Uiso 0.10 1 calc PR B 2 O32_11 O 0.1307(2) 0.0367(2) 0.4018(3) 0.069(6) Uani 0.10 1 d PGU B 2 O22_11 O 0.3398(2) -0.01564(18) 0.4117(3) 0.068(5) Uani 0.10 1 d PGU B 2 O43_11 O 0.3353(3) 0.27714(19) 0.4229(4) 0.067(5) Uani 0.10 1 d PGU B 2 C15_11 C 0.5400(2) 0.0906(4) 0.4875(5) 0.102(6) Uani 0.10 1 d PGU B 2 H15B_11 H 0.5713 0.0780 0.5002 0.122 Uiso 0.10 1 calc PR B 2 O33_11 O 0.1014(2) 0.1875(3) 0.4042(4) 0.065(6) Uani 0.10 1 d PGU B 2 C27_11 C 0.2220(3) -0.07886(19) 0.4155(4) 0.066(5) Uani 0.10 1 d PGU B 2 O13_11 O 0.4199(2) 0.0428(2) 0.4275(3) 0.070(5) Uani 0.10 1 d PGU B 2 C41_11 C 0.2328(2) 0.25023(18) 0.4241(3) 0.055(4) Uani 0.10 1 d PGU B 2 C42_11 C 0.2549(3) 0.29506(19) 0.4500(4) 0.057(5) Uani 0.10 1 d PGU B 2 C21_11 C 0.2918(2) -0.02229(17) 0.4042(3) 0.062(5) Uani 0.10 1 d PGU B 2 C11_11 C 0.39805(18) 0.1480(2) 0.4243(3) 0.060(4) Uani 0.10 1 d PGU B 2 C61_11 C 0.3518(2) 0.0553(2) 0.2575(3) 0.074(5) Uani 0.10 1 d PGU B 2 C13_11 C 0.4829(2) 0.1578(3) 0.4721(4) 0.089(5) Uani 0.10 1 d PGU B 2 H13B_11 H 0.4762 0.1915 0.4762 0.107 Uiso 0.10 1 calc PR B 2 C22_11 C 0.2730(3) -0.06943(17) 0.4203(4) 0.062(5) Uani 0.10 1 d PGU B 2 C32_11 C 0.0844(2) 0.1051(3) 0.4283(4) 0.070(5) Uani 0.10 1 d PGU B 2 C35_11 C 0.0000(2) 0.1359(4) 0.4736(5) 0.095(6) Uani 0.10 1 d PGU B 2 H35B_11 H -0.0288 0.1478 0.4880 0.114 Uiso 0.10 1 calc PR B 2 C16_11 C 0.4997(2) 0.0589(3) 0.4628(5) 0.088(6) Uani 0.10 1 d PGU B 2 H16B_11 H 0.5052 0.0249 0.4593 0.106 Uiso 0.10 1 calc PR B 2 C34_11 C 0.0093(2) 0.0871(4) 0.4786(5) 0.092(6) Uani 0.10 1 d PGU B 2 H34B_11 H -0.0112 0.0656 0.4978 0.111 Uiso 0.10 1 calc PR B 2 C66_11 C 0.3418(4) 0.0328(4) 0.0882(3) 0.098(6) Uani 0.10 1 d PGU B 2 H66B_11 H 0.3255 0.0463 0.0521 0.118 Uiso 0.10 1 calc PR B 2 C26_11 C 0.2074(4) -0.1243(2) 0.4316(5) 0.077(6) Uani 0.10 1 d PGU B 2 H26B_11 H 0.1737 -0.1309 0.4300 0.092 Uiso 0.10 1 calc PR B 2 C31_11 C 0.12520(19) 0.0832(3) 0.4034(3) 0.062(4) Uani 0.10 1 d PGU B 2 C24_11 C 0.2884(4) -0.15379(19) 0.4530(5) 0.077(5) Uani 0.10 1 d PGU B 2 H24B_11 H 0.3105 -0.1796 0.4640 0.093 Uiso 0.10 1 calc PR B 2 C14_11 C 0.5296(2) 0.1397(4) 0.4912(5) 0.100(6) Uani 0.10 1 d PGU B 2 H14B_11 H 0.5543 0.1617 0.5068 0.120 Uiso 0.10 1 calc PR B 2 C47_11 C 0.3040(3) 0.30659(19) 0.4462(4) 0.064(5) Uani 0.10 1 d PGU B 2 C12_11 C 0.44576(18) 0.1261(3) 0.4468(4) 0.070(5) Uani 0.10 1 d PGU B 2 C43_11 C 0.2236(3) 0.3294(2) 0.4762(4) 0.064(5) Uani 0.10 1 d PGU B 2 H43B_11 H 0.1906 0.3218 0.4796 0.077 Uiso 0.10 1 calc PR B 2 C23_11 C 0.3058(3) -0.10638(18) 0.4391(4) 0.067(5) Uani 0.10 1 d PGU B 2 H23B_11 H 0.3397 -0.1001 0.4426 0.080 Uiso 0.10 1 calc PR B 2 C45_11 C 0.2927(4) 0.3844(2) 0.4907(5) 0.070(6) Uani 0.10 1 d PGU B 2 H45B_11 H 0.3058 0.4150 0.5040 0.084 Uiso 0.10 1 calc PR B 2 C37_11 C 0.0727(2) 0.1543(3) 0.4268(4) 0.074(5) Uani 0.10 1 d PGU B 2 C62_11 C 0.3587(3) 0.0330(3) 0.1969(3) 0.078(5) Uani 0.10 1 d PGU B 2 C44_11 C 0.2436(4) 0.3746(2) 0.4969(5) 0.064(5) Uani 0.10 1 d PGU B 2 H44B_11 H 0.2241 0.3980 0.5146 0.076 Uiso 0.10 1 calc PR B 2 C63_11 C 0.3876(3) -0.0080(3) 0.1942(4) 0.081(6) Uani 0.10 1 d PGU B 2 H63B_11 H 0.4030 -0.0225 0.2301 0.098 Uiso 0.10 1 calc PR B 2 C36_11 C 0.0311(2) 0.1702(4) 0.4478(5) 0.095(6) Uani 0.10 1 d PGU B 2 H36B_11 H 0.0227 0.2037 0.4453 0.114 Uiso 0.10 1 calc PR B 2 C46_11 C 0.3211(3) 0.3526(2) 0.4669(5) 0.071(6) Uani 0.10 1 d PGU B 2 H46B_11 H 0.3539 0.3609 0.4636 0.085 Uiso 0.10 1 calc PR B 2 C17_11 C 0.45525(19) 0.0769(3) 0.4451(4) 0.075(6) Uani 0.10 1 d PGU B 2 C25_11 C 0.2403(4) -0.1611(2) 0.4502(5) 0.078(5) Uani 0.10 1 d PGU B 2 H25B_11 H 0.2284 -0.1920 0.4612 0.094 Uiso 0.10 1 calc PR B 2 C64_11 C 0.3934(4) -0.0280(4) 0.1343(4) 0.092(6) Uani 0.10 1 d PGU B 2 H64B_11 H 0.4128 -0.0561 0.1302 0.110 Uiso 0.10 1 calc PR B 2 C67_11 C 0.3358(3) 0.0530(3) 0.1445(3) 0.088(5) Uani 0.10 1 d PGU B 2 H67B_11 H 0.3158 0.0808 0.1469 0.106 Uiso 0.10 1 calc PR B 2 N1_1 N 0.24399(16) 0.12903(14) 0.72747(16) 0.0735(13) Uani 1 1 d D . . C1_1 C 0.2273(3) 0.11394(17) 0.6621(2) 0.0726(15) Uani 1 1 d D . . H1A_1 H 0.2422 0.1360 0.6339 0.087 Uiso 1 1 calc R . . H1B_1 H 0.1917 0.1180 0.6547 0.087 Uiso 1 1 calc R . . C2_1 C 0.24088(18) 0.05876(13) 0.64724(19) 0.0496(10) Uani 1 1 d D . . H2A_1 H 0.2296 0.0514 0.6048 0.074 Uiso 1 1 calc R . . H2B_1 H 0.2253 0.0366 0.6740 0.074 Uiso 1 1 calc R . . H2C_1 H 0.2761 0.0545 0.6539 0.074 Uiso 1 1 calc R . . C3_1 C 0.2325(2) 0.18300(17) 0.7301(2) 0.0698(14) Uani 1 1 d D . . H3A_1 H 0.1982 0.1881 0.7137 0.084 Uiso 1 1 calc R . . H3B_1 H 0.2530 0.2008 0.7034 0.084 Uiso 1 1 calc R . . C4_1 C 0.2405(3) 0.2056(2) 0.7958(2) 0.0791(16) Uani 1 1 d D . . H4A_1 H 0.2326 0.2404 0.7939 0.119 Uiso 1 1 calc R . . H4B_1 H 0.2745 0.2014 0.8122 0.119 Uiso 1 1 calc R . . H4C_1 H 0.2195 0.1890 0.8223 0.119 Uiso 1 1 calc R . . C5_1 C 0.2146(2) 0.1008(3) 0.7707(3) 0.103(2) Uani 1 1 d DU . . H5A_1 H 0.2280 0.1083 0.8129 0.124 Uiso 1 1 calc R . . H5F_1 H 0.2196 0.0656 0.7641 0.124 Uiso 1 1 calc R . . C6_1 C 0.15616(14) 0.11115(11) 0.76492(14) 0.0375(8) Uani 1 1 d DU . . H6A_1 H 0.1413 0.0910 0.7945 0.056 Uiso 1 1 calc R . . H6B_1 H 0.1419 0.1030 0.7238 0.056 Uiso 1 1 calc R . . H6C_1 H 0.1503 0.1456 0.7731 0.056 Uiso 1 1 calc R . . C7_1 C 0.2981(2) 0.1197(2) 0.7435(2) 0.0843(19) Uani 1 1 d D . . H7A_1 H 0.3038 0.0841 0.7433 0.101 Uiso 1 1 calc R . . H7B_1 H 0.3075 0.1315 0.7853 0.101 Uiso 1 1 calc R . . C8_1 C 0.3324(2) 0.1448(2) 0.6991(3) 0.0760(16) Uani 1 1 d D . . H8A_1 H 0.3662 0.1366 0.7122 0.114 Uiso 1 1 calc R . . H8B_1 H 0.3281 0.1802 0.7002 0.114 Uiso 1 1 calc R . . H8C_1 H 0.3238 0.1330 0.6575 0.114 Uiso 1 1 calc R . . N1_2 N 0.4952(4) 0.3694(3) 0.7535(5) 0.076(3) Uani 0.50 1 d PD C -1 C1_2 C 0.5500(4) 0.3670(6) 0.7516(5) 0.091(4) Uani 0.50 1 d PD C -1 H1C_2 H 0.5617 0.3358 0.7702 0.110 Uiso 0.50 1 calc PR C -1 H1D_2 H 0.5649 0.3935 0.7776 0.110 Uiso 0.50 1 calc PR C -1 C2_2 C 0.5700(6) 0.3711(8) 0.6864(6) 0.070(5) Uani 0.50 1 d PD C -1 H2D_2 H 0.6053 0.3672 0.6910 0.106 Uiso 0.50 1 calc PR C -1 H2E_2 H 0.5616 0.4032 0.6687 0.106 Uiso 0.50 1 calc PR C -1 H2F_2 H 0.5553 0.3456 0.6595 0.106 Uiso 0.50 1 calc PR C -1 C3_2 C 0.4693(6) 0.3309(4) 0.7124(7) 0.113(6) Uani 0.50 1 d PD C -1 H3C_2 H 0.4759 0.3378 0.6701 0.136 Uiso 0.50 1 calc PR C -1 H3D_2 H 0.4340 0.3350 0.7140 0.136 Uiso 0.50 1 calc PR C -1 C4_2 C 0.4824(4) 0.2749(3) 0.7266(6) 0.077(4) Uani 0.50 1 d PD C -1 H4D_2 H 0.4596 0.2539 0.7018 0.115 Uiso 0.50 1 calc PR C -1 H4E_2 H 0.4802 0.2683 0.7698 0.115 Uiso 0.50 1 calc PR C -1 H4F_2 H 0.5154 0.2683 0.7169 0.115 Uiso 0.50 1 calc PR C -1 C5_2 C 0.4848(4) 0.3637(5) 0.8194(5) 0.079(3) Uani 0.50 1 d PD C -1 H5B_2 H 0.5050 0.3878 0.8439 0.094 Uiso 0.50 1 calc PR C -1 H5C_2 H 0.4962 0.3310 0.8333 0.094 Uiso 0.50 1 calc PR C -1 C6_2 C 0.4302(5) 0.3697(10) 0.8356(6) 0.065(4) Uani 0.50 1 d PD C -1 H6D_2 H 0.4289 0.3633 0.8790 0.097 Uiso 0.50 1 calc PR C -1 H6E_2 H 0.4093 0.3465 0.8116 0.097 Uiso 0.50 1 calc PR C -1 H6F_2 H 0.4191 0.4030 0.8261 0.097 Uiso 0.50 1 calc PR C -1 C7_2 C 0.4759(5) 0.4186(4) 0.7301(6) 0.086(4) Uani 0.50 1 d PD C -1 H7C_2 H 0.4407 0.4198 0.7340 0.103 Uiso 0.50 1 calc PR C -1 H7D_2 H 0.4799 0.4208 0.6862 0.103 Uiso 0.50 1 calc PR C -1 C8_2 C 0.5008(6) 0.4656(3) 0.7635(4) 0.080(5) Uani 0.50 1 d PD C -1 H8D_2 H 0.4835 0.4950 0.7483 0.120 Uiso 0.50 1 calc PR C -1 H8E_2 H 0.5347 0.4676 0.7551 0.120 Uiso 0.50 1 calc PR C -1 H8F_2 H 0.4993 0.4628 0.8074 0.120 Uiso 0.50 1 calc PR C -1 N1_3 N 0.4915(3) -0.1135(3) 0.7482(6) 0.065(3) Uani 0.50 1 d PD D -1 C1_3 C 0.4735(6) -0.0981(8) 0.6833(7) 0.124(6) Uani 0.50 1 d PD D -1 H1E_3 H 0.4962 -0.1115 0.6557 0.149 Uiso 0.50 1 calc PR D -1 H1F_3 H 0.4753 -0.0622 0.6809 0.149 Uiso 0.50 1 calc PR D -1 C2_3 C 0.4198(7) -0.1145(8) 0.6581(8) 0.097(6) Uani 0.50 1 d PD D -1 H2G_3 H 0.4121 -0.1022 0.6166 0.146 Uiso 0.50 1 calc PR D -1 H2H_3 H 0.3967 -0.1011 0.6843 0.146 Uiso 0.50 1 calc PR D -1 H2I_3 H 0.4177 -0.1501 0.6580 0.146 Uiso 0.50 1 calc PR D -1 C3_3 C 0.4831(6) -0.1677(3) 0.7571(7) 0.090(4) Uani 0.50 1 d PD D -1 H3E_3 H 0.4478 -0.1739 0.7538 0.108 Uiso 0.50 1 calc PR D -1 H3F_3 H 0.4967 -0.1770 0.7987 0.108 Uiso 0.50 1 calc PR D -1 C4_3 C 0.5066(5) -0.2018(4) 0.7092(6) 0.073(3) Uani 0.50 1 d PD D -1 H4G_3 H 0.4963 -0.2356 0.7143 0.110 Uiso 0.50 1 calc PR D -1 H4H_3 H 0.5420 -0.1998 0.7163 0.110 Uiso 0.50 1 calc PR D -1 H4I_3 H 0.4959 -0.1908 0.6678 0.110 Uiso 0.50 1 calc PR D -1 C5_3 C 0.5455(5) -0.1013(8) 0.7567(7) 0.128(7) Uani 0.50 1 d PD D -1 H5D_3 H 0.5497 -0.0677 0.7417 0.153 Uiso 0.50 1 calc PR D -1 H5E_3 H 0.5624 -0.1234 0.7306 0.153 Uiso 0.50 1 calc PR D -1 C6_3 C 0.5717(7) -0.1048(9) 0.8246(8) 0.096(6) Uani 0.50 1 d PDU D -1 H6G_3 H 0.6053 -0.0937 0.8252 0.144 Uiso 0.50 1 calc PR D -1 H6H_3 H 0.5712 -0.1386 0.8386 0.144 Uiso 0.50 1 calc PR D -1 H6I_3 H 0.5546 -0.0841 0.8515 0.144 Uiso 0.50 1 calc PR D -1 C7_3 C 0.4619(7) -0.0864(4) 0.7918(9) 0.124(6) Uani 0.50 1 d PDU D -1 H7E_3 H 0.4703 -0.0998 0.8332 0.148 Uiso 0.50 1 calc PR D -1 H7F_3 H 0.4272 -0.0933 0.7801 0.148 Uiso 0.50 1 calc PR D -1 C8_3 C 0.4692(3) -0.0281(3) 0.7947(4) 0.0451(18) Uani 0.50 1 d PD D -1 H8G_3 H 0.4478 -0.0141 0.8227 0.068 Uiso 0.50 1 calc PR D -1 H8H_3 H 0.4612 -0.0142 0.7541 0.068 Uiso 0.50 1 calc PR D -1 H8I_3 H 0.5029 -0.0205 0.8091 0.068 Uiso 0.50 1 calc PR D -1 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 Mn1_10 0.0617(5) 0.0396(4) 0.0430(4) 0.0009(3) -0.0048(3) -0.0041(3) Mn2_10 0.0771(5) 0.0382(4) 0.0453(4) 0.0014(3) -0.0009(3) 0.0011(3) Mn4_10 0.0654(5) 0.0399(4) 0.0416(4) 0.0000(3) 0.0004(3) -0.0016(3) Mn3_10 0.0720(5) 0.0442(4) 0.0451(4) 0.0064(3) -0.0042(4) -0.0111(4) Ca1_10 0.0719(11) 0.0395(6) 0.0366(8) 0.0001(5) -0.0030(7) -0.0069(6) O21_10 0.063(2) 0.0393(16) 0.0445(17) -0.0060(13) -0.0024(14) -0.0027(14) O11_10 0.070(2) 0.0359(16) 0.0512(19) -0.0038(14) -0.0088(16) -0.0037(15) O41_10 0.074(2) 0.0400(17) 0.0523(19) 0.0088(14) 0.0022(16) -0.0037(16) O31_10 0.066(2) 0.0436(17) 0.0461(17) 0.0010(14) 0.0033(15) -0.0067(15) O81_10 0.094(3) 0.065(2) 0.049(2) 0.0017(18) -0.008(2) -0.022(2) O82_10 0.080(2) 0.0476(19) 0.0488(19) -0.0004(15) -0.0143(17) -0.0087(17) C81_10 0.071(3) 0.046(2) 0.044(2) -0.0003(19) -0.008(2) -0.003(2) C82_10 0.067(3) 0.043(2) 0.053(3) -0.009(2) -0.010(2) 0.005(2) C83_10 0.071(3) 0.053(3) 0.059(3) -0.008(2) -0.011(2) 0.000(2) C84_10 0.087(4) 0.059(3) 0.071(4) -0.023(3) -0.018(3) 0.006(3) C85_10 0.094(4) 0.071(4) 0.058(3) -0.015(3) -0.011(3) 0.022(3) C86_10 0.093(4) 0.071(4) 0.054(3) -0.009(3) 0.004(3) 0.021(3) C87_10 0.083(4) 0.056(3) 0.057(3) 0.000(2) -0.003(3) -0.001(3) O61_10 0.081(3) 0.051(2) 0.054(2) -0.0038(16) 0.0115(18) -0.0157(18) O71_10 0.088(3) 0.053(2) 0.048(2) 0.0043(17) -0.0055(19) 0.001(2) O72_10 0.073(2) 0.0502(19) 0.055(2) 0.0115(16) -0.0038(17) -0.0063(18) C71_10 0.072(3) 0.044(2) 0.045(2) 0.0046(19) -0.001(2) -0.011(2) C72_10 0.073(3) 0.056(3) 0.051(3) 0.013(2) -0.005(2) -0.014(2) C73_10 0.087(4) 0.067(3) 0.067(3) 0.010(3) -0.003(3) -0.004(3) C74_10 0.087(4) 0.099(5) 0.077(4) 0.019(4) -0.012(3) 0.007(4) C75_10 0.088(4) 0.121(5) 0.052(3) 0.014(3) -0.008(3) -0.005(4) C76_10 0.093(4) 0.114(5) 0.047(3) 0.007(3) 0.006(3) -0.018(4) C77_10 0.088(4) 0.087(4) 0.050(3) 0.008(3) 0.002(3) -0.006(3) O62_10 0.071(2) 0.062(2) 0.0488(19) 0.0061(16) 0.0029(16) -0.0098(18) O51_10 0.111(3) 0.057(2) 0.049(2) -0.0013(17) 0.009(2) 0.014(2) O52_10 0.085(3) 0.054(2) 0.054(2) -0.0120(16) 0.0028(19) -0.0063(19) C51_10 0.087(4) 0.042(2) 0.048(3) -0.005(2) 0.002(2) -0.012(2) C52_10 0.121(6) 0.116(6) 0.072(5) -0.028(4) 0.026(4) -0.021(5) C53_10 0.090(4) 0.065(3) 0.051(3) -0.007(2) 0.009(3) -0.017(3) C54_10 0.105(5) 0.078(4) 0.068(4) -0.022(3) 0.023(3) -0.010(4) C55_10 0.140(7) 0.138(7) 0.056(4) -0.018(4) 0.025(4) -0.045(6) C56_10 0.113(6) 0.137(6) 0.051(3) 0.007(4) 0.008(4) -0.030(5) C57_10 0.098(5) 0.100(5) 0.051(3) 0.005(3) 0.001(3) -0.025(4) N41_10 0.076(3) 0.041(2) 0.041(2) 0.0054(16) 0.0002(19) -0.0008(19) N31_10 0.066(3) 0.048(2) 0.042(2) -0.0002(18) -0.0024(19) -0.010(2) N21_10 0.069(2) 0.042(2) 0.038(2) -0.0046(16) -0.0005(18) 0.0002(18) N11_10 0.067(2) 0.043(2) 0.042(2) -0.0032(16) -0.0048(18) -0.0025(18) O23_10 0.074(2) 0.0442(19) 0.0523(19) 0.0023(15) 0.0038(17) 0.0011(17) O42_10 0.085(3) 0.042(2) 0.0495(19) 0.0033(15) 0.0051(17) -0.0097(17) O12_10 0.073(2) 0.0457(19) 0.0513(19) 0.0051(15) 0.0014(17) 0.0081(17) C33_10 0.103(5) 0.090(4) 0.077(4) -0.011(3) 0.030(4) -0.022(4) C65_10 0.161(7) 0.103(5) 0.053(4) 0.011(4) 0.022(4) -0.002(5) O32_10 0.062(2) 0.058(2) 0.0508(19) -0.0012(16) -0.0019(17) -0.0045(17) O22_10 0.065(2) 0.0414(17) 0.0503(19) -0.0005(15) -0.0048(15) -0.0047(15) O43_10 0.086(3) 0.045(2) 0.081(3) 0.0087(18) 0.000(2) 0.0040(19) C15_10 0.076(4) 0.086(5) 0.153(7) 0.009(5) -0.024(4) 0.000(4) O33_10 0.072(2) 0.054(2) 0.083(3) 0.011(2) 0.002(2) -0.0122(19) C27_10 0.087(3) 0.040(2) 0.034(2) 0.0039(17) -0.001(2) -0.001(2) O13_10 0.070(2) 0.049(2) 0.074(2) 0.0019(18) -0.014(2) -0.0045(18) C41_10 0.078(3) 0.047(2) 0.039(2) -0.0003(19) 0.000(2) -0.008(2) C42_10 0.093(4) 0.039(2) 0.037(2) 0.0007(18) -0.006(2) -0.009(2) C21_10 0.071(3) 0.037(2) 0.036(2) 0.0028(16) -0.0007(19) -0.002(2) C11_10 0.070(3) 0.049(3) 0.041(2) 0.0006(19) 0.001(2) 0.004(2) C61_10 0.069(3) 0.051(3) 0.044(2) 0.002(2) 0.006(2) 0.001(2) C13_10 0.070(4) 0.069(4) 0.107(5) 0.011(3) -0.010(3) 0.011(3) C22_10 0.076(3) 0.041(2) 0.035(2) 0.0001(17) -0.001(2) 0.002(2) C32_10 0.075(3) 0.083(4) 0.045(3) 0.006(3) 0.001(2) -0.015(3) C35_10 0.092(5) 0.114(6) 0.077(4) 0.007(4) 0.015(4) -0.032(4) C16_10 0.075(4) 0.070(4) 0.129(6) 0.009(4) -0.021(4) -0.008(3) C34_10 0.109(5) 0.105(5) 0.094(5) -0.014(4) 0.040(4) -0.022(4) C66_10 0.162(7) 0.116(6) 0.056(4) 0.017(4) -0.001(4) -0.016(5) C26_10 0.092(4) 0.041(2) 0.044(2) 0.001(2) -0.005(2) 0.003(2) C31_10 0.067(3) 0.059(3) 0.040(2) -0.001(2) -0.002(2) -0.010(2) C24_10 0.099(4) 0.043(3) 0.043(2) -0.005(2) -0.013(3) -0.006(3) C14_10 0.071(4) 0.089(5) 0.147(7) 0.008(5) -0.025(4) 0.003(4) C47_10 0.088(4) 0.045(3) 0.040(2) 0.0011(19) -0.009(2) -0.005(2) C12_10 0.068(3) 0.060(3) 0.071(3) 0.010(3) -0.003(3) 0.005(3) C43_10 0.108(4) 0.049(3) 0.054(3) 0.008(2) 0.010(3) -0.003(3) C23_10 0.085(3) 0.043(2) 0.037(2) -0.0024(19) -0.007(2) -0.006(2) C45_10 0.114(5) 0.052(3) 0.062(3) 0.006(3) -0.001(3) 0.008(3) C37_10 0.072(3) 0.069(3) 0.049(3) 0.017(2) -0.006(2) -0.009(3) C62_10 0.084(3) 0.056(3) 0.046(3) 0.004(2) 0.008(2) 0.004(3) C44_10 0.136(5) 0.052(3) 0.068(4) 0.015(3) 0.009(4) -0.004(3) C63_10 0.079(4) 0.065(3) 0.056(3) 0.015(3) 0.009(3) 0.002(3) C36_10 0.071(3) 0.085(4) 0.061(3) 0.016(3) 0.003(3) -0.009(3) C46_10 0.096(4) 0.043(3) 0.051(3) 0.003(2) -0.012(3) 0.005(3) C17_10 0.068(3) 0.056(3) 0.082(4) 0.002(3) -0.012(3) -0.003(3) C25_10 0.108(4) 0.046(3) 0.042(3) -0.003(2) -0.005(3) 0.007(3) C64_10 0.112(5) 0.084(4) 0.067(4) 0.014(3) 0.026(4) -0.003(4) C67_10 0.121(5) 0.090(4) 0.052(3) 0.007(3) -0.008(3) -0.011(4) Mn1_11 0.095(5) 0.064(4) 0.062(4) 0.002(4) -0.006(4) 0.008(4) Mn4_11 0.099(6) 0.068(5) 0.064(5) 0.003(4) -0.008(4) 0.013(5) Ca1_11 0.048(8) 0.059(9) 0.034(7) -0.003(5) -0.010(5) 0.016(6) Mn2_11 0.093(5) 0.064(5) 0.065(5) -0.020(4) -0.019(4) 0.011(4) Mn3_11 0.087(6) 0.089(6) 0.054(4) 0.010(4) 0.017(4) 0.003(5) O21_11 0.079(11) 0.045(10) 0.054(10) -0.005(9) -0.006(10) 0.005(10) O11_11 0.070(9) 0.060(9) 0.054(9) 0.004(9) -0.011(9) -0.007(9) O41_11 0.062(8) 0.047(8) 0.051(8) -0.010(7) 0.004(8) 0.006(8) O31_11 0.068(8) 0.054(8) 0.052(8) 0.002(8) 0.006(8) -0.009(8) O81_11 0.082(11) 0.049(10) 0.037(9) 0.007(9) -0.005(10) -0.003(10) O82_11 0.077(11) 0.058(10) 0.056(10) 0.005(9) -0.016(10) 0.004(10) C81_11 0.081(9) 0.057(8) 0.050(8) 0.010(8) -0.005(8) 0.000(8) C82_11 0.081(8) 0.067(8) 0.052(8) 0.014(8) 0.000(8) -0.007(8) C83_11 0.085(9) 0.075(9) 0.063(9) 0.015(9) -0.005(9) -0.001(9) C84_11 0.084(9) 0.095(10) 0.066(9) 0.019(9) -0.008(9) -0.003(9) C85_11 0.091(10) 0.110(10) 0.056(9) 0.015(9) -0.005(9) -0.011(9) C86_11 0.088(10) 0.104(10) 0.054(9) 0.013(9) 0.001(9) -0.012(9) C87_11 0.084(9) 0.086(9) 0.051(9) 0.012(9) -0.001(9) -0.010(9) O61_11 0.096(13) 0.061(12) 0.066(12) -0.005(11) 0.010(12) -0.010(12) O71_11 0.087(11) 0.053(10) 0.053(10) -0.003(9) 0.000(10) -0.021(10) O72_11 0.081(11) 0.054(10) 0.061(10) -0.013(9) -0.005(10) -0.007(10) C71_11 0.081(9) 0.052(8) 0.050(8) -0.005(8) -0.003(8) -0.016(8) C72_11 0.077(8) 0.051(8) 0.053(8) -0.006(7) -0.006(8) -0.001(8) C73_11 0.078(9) 0.053(9) 0.061(9) -0.014(9) -0.008(9) 0.002(9) C74_11 0.083(9) 0.058(9) 0.065(9) -0.022(9) -0.009(9) 0.012(9) C75_11 0.089(9) 0.070(9) 0.063(9) -0.017(9) -0.003(9) 0.019(9) C76_11 0.088(9) 0.066(9) 0.054(9) -0.012(9) 0.001(9) 0.017(9) C77_11 0.081(9) 0.056(9) 0.052(9) -0.009(9) -0.003(9) 0.002(9) O62_11 0.103(14) 0.065(13) 0.073(13) 0.002(12) 0.009(12) 0.007(12) O51_11 0.090(13) 0.074(13) 0.059(12) -0.014(12) -0.010(12) -0.006(12) O52_11 0.087(16) 0.072(16) 0.040(13) -0.003(12) 0.013(13) -0.009(14) C51_11 0.084(10) 0.068(10) 0.046(9) -0.004(9) 0.003(9) 0.006(9) C52_11 0.129(11) 0.094(11) 0.056(11) 0.010(11) 0.018(11) -0.003(11) C53_11 0.099(9) 0.075(9) 0.054(8) 0.005(8) 0.006(8) -0.001(9) C54_11 0.100(9) 0.077(9) 0.053(9) 0.011(9) 0.013(9) -0.001(9) C55_11 0.151(11) 0.106(11) 0.055(11) 0.012(11) 0.011(11) -0.006(11) C56_11 0.139(11) 0.107(11) 0.054(10) 0.009(10) -0.004(11) -0.010(11) C57_11 0.121(10) 0.091(10) 0.053(9) 0.008(9) 0.000(9) -0.007(9) N41_11 0.069(9) 0.037(9) 0.044(9) -0.001(8) -0.003(9) 0.003(9) N31_11 0.067(9) 0.054(9) 0.045(9) 0.002(9) -0.001(9) -0.006(9) N21_11 0.079(9) 0.040(9) 0.047(9) 0.010(8) -0.001(9) -0.003(9) N11_11 0.060(9) 0.049(9) 0.046(9) -0.003(8) -0.009(8) 0.002(9) O23_11 0.088(11) 0.051(11) 0.058(10) -0.008(10) -0.002(10) -0.006(11) O42_11 0.081(9) 0.052(10) 0.055(9) 0.005(9) 0.005(9) 0.000(9) O12_11 0.070(11) 0.060(11) 0.072(11) -0.002(10) -0.017(10) -0.006(10) C33_11 0.083(8) 0.092(9) 0.064(8) 0.007(8) 0.010(8) -0.015(8) C65_11 0.124(11) 0.118(11) 0.061(11) -0.012(11) 0.019(11) -0.028(11) O32_11 0.074(11) 0.056(10) 0.073(11) 0.004(10) -0.003(11) -0.019(10) O22_11 0.086(11) 0.058(10) 0.060(10) 0.007(10) 0.003(10) 0.004(10) O43_11 0.083(11) 0.049(10) 0.065(10) 0.001(10) -0.005(10) -0.005(10) C15_11 0.074(11) 0.085(11) 0.139(11) 0.005(11) -0.024(11) 0.001(11) O33_11 0.066(11) 0.072(11) 0.056(10) 0.003(10) -0.004(10) -0.006(11) C27_11 0.094(9) 0.050(8) 0.052(8) 0.000(8) 0.000(9) -0.008(8) O13_11 0.075(10) 0.061(9) 0.072(9) -0.002(9) -0.007(9) 0.004(9) C41_11 0.079(7) 0.041(7) 0.043(7) 0.002(7) 0.001(7) 0.003(7) C42_11 0.088(9) 0.042(8) 0.039(8) -0.005(8) 0.000(8) 0.003(8) C21_11 0.081(8) 0.046(8) 0.057(8) 0.005(8) 0.000(8) 0.000(8) C11_11 0.065(8) 0.049(8) 0.063(8) -0.002(7) -0.011(8) 0.001(8) C61_11 0.099(10) 0.067(9) 0.059(9) -0.003(9) 0.013(9) -0.005(9) C13_11 0.070(10) 0.070(9) 0.121(10) 0.007(9) -0.020(9) 0.002(9) C22_11 0.088(9) 0.049(8) 0.047(8) 0.008(8) -0.005(8) -0.003(8) C32_11 0.078(8) 0.077(8) 0.053(8) 0.004(8) 0.006(8) -0.013(8) C35_11 0.108(11) 0.098(11) 0.084(11) -0.010(11) 0.029(10) -0.019(11) C16_11 0.071(11) 0.072(11) 0.116(11) 0.008(10) -0.020(11) 0.009(11) C34_11 0.099(11) 0.103(11) 0.078(11) -0.001(11) 0.023(10) -0.022(11) C66_11 0.116(10) 0.120(10) 0.058(9) -0.002(9) 0.013(9) -0.029(10) C26_11 0.119(11) 0.053(10) 0.057(10) 0.007(10) 0.004(10) -0.006(10) C31_11 0.071(8) 0.063(8) 0.052(8) 0.005(7) 0.002(7) -0.013(8) C24_11 0.113(9) 0.053(9) 0.063(9) 0.008(9) 0.000(9) 0.008(9) C14_11 0.075(11) 0.079(11) 0.138(11) 0.002(11) -0.025(10) -0.003(10) C47_11 0.091(9) 0.048(9) 0.051(9) 0.001(9) -0.007(9) 0.000(9) C12_11 0.067(8) 0.057(9) 0.081(8) 0.002(9) -0.012(8) 0.003(9) C43_11 0.097(9) 0.049(9) 0.044(9) 0.002(9) -0.005(9) 0.006(9) C23_11 0.095(9) 0.050(9) 0.052(9) 0.005(9) -0.009(9) -0.005(9) C45_11 0.105(11) 0.056(11) 0.047(10) -0.005(10) -0.006(10) 0.007(10) C37_11 0.084(9) 0.082(9) 0.057(8) -0.002(8) 0.009(8) -0.015(8) C62_11 0.101(9) 0.074(9) 0.059(9) -0.012(8) 0.011(8) -0.009(9) C44_11 0.101(10) 0.044(9) 0.044(9) -0.001(9) -0.005(9) 0.006(9) C63_11 0.104(11) 0.083(10) 0.059(11) -0.018(10) 0.017(10) -0.013(10) C36_11 0.106(11) 0.098(11) 0.083(10) -0.009(11) 0.027(10) -0.020(11) C46_11 0.101(11) 0.057(10) 0.053(10) -0.003(10) -0.004(10) 0.004(10) C17_11 0.070(10) 0.065(10) 0.086(10) 0.007(9) -0.013(9) 0.007(9) C25_11 0.121(9) 0.052(9) 0.061(9) 0.010(9) 0.006(9) -0.001(9) C64_11 0.114(11) 0.100(11) 0.063(11) -0.018(11) 0.018(11) -0.020(11) C67_11 0.105(10) 0.101(10) 0.058(9) -0.004(9) 0.006(9) -0.021(9) N1_1 0.126(4) 0.055(2) 0.038(2) 0.0118(17) 0.001(2) 0.005(2) C1_1 0.109(4) 0.054(3) 0.053(3) 0.006(2) -0.004(3) 0.005(3) C2_1 0.077(3) 0.0277(17) 0.042(2) 0.0015(15) -0.0023(19) -0.0095(17) C3_1 0.103(4) 0.053(3) 0.053(3) 0.002(2) 0.005(3) 0.003(3) C4_1 0.111(5) 0.071(4) 0.056(3) -0.005(3) 0.013(3) -0.011(3) C5_1 0.175(7) 0.068(4) 0.069(4) 0.022(3) 0.020(4) -0.009(4) C6_1 0.076(2) 0.0207(14) 0.0200(14) -0.0022(11) 0.0227(15) -0.0285(15) C7_1 0.128(5) 0.066(3) 0.053(3) 0.002(2) -0.022(3) 0.013(3) C8_1 0.089(4) 0.072(3) 0.062(3) -0.010(3) -0.014(3) 0.012(3) N1_2 0.055(6) 0.092(5) 0.078(5) -0.004(10) 0.001(4) 0.010(8) C1_2 0.069(7) 0.120(11) 0.087(9) 0.013(8) 0.015(6) 0.034(7) C2_2 0.073(8) 0.052(7) 0.083(14) 0.005(10) -0.010(7) 0.006(5) C3_2 0.122(13) 0.093(11) 0.130(14) -0.040(10) 0.034(11) -0.029(9) C4_2 0.084(8) 0.044(5) 0.111(10) -0.033(5) 0.053(6) -0.032(5) C5_2 0.072(7) 0.089(8) 0.075(7) 0.014(6) 0.009(6) 0.005(6) C6_2 0.052(6) 0.096(10) 0.044(8) -0.015(8) 0.000(5) -0.014(6) C7_2 0.083(8) 0.098(9) 0.074(7) 0.023(7) -0.009(6) 0.017(7) C8_2 0.108(8) 0.078(7) 0.059(11) 0.023(5) 0.033(9) 0.049(8) N1_3 0.030(10) 0.076(5) 0.092(6) 0.004(6) 0.022(6) 0.003(3) C1_3 0.123(14) 0.150(17) 0.105(13) 0.007(12) 0.033(11) -0.015(13) C2_3 0.135(15) 0.079(11) 0.070(9) 0.013(8) -0.026(9) -0.021(9) C3_3 0.108(12) 0.065(7) 0.098(10) -0.001(7) 0.019(9) 0.000(6) C4_3 0.084(7) 0.057(6) 0.082(8) -0.014(5) 0.020(6) 0.011(5) C5_3 0.136(17) 0.127(16) 0.124(16) -0.028(12) 0.036(13) -0.026(13) C6_3 0.097(9) 0.086(9) 0.105(10) -0.005(8) 0.016(7) 0.001(7) C7_3 0.121(9) 0.133(10) 0.119(9) -0.013(8) 0.023(8) 0.013(8) C8_3 0.048(4) 0.040(4) 0.049(4) -0.014(3) 0.012(3) 0.021(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1_10 O13_10 1.851(4) . ? Mn1_10 O21_10 1.874(4) . ? Mn1_10 O22_10 1.935(4) . ? Mn1_10 N11_10 1.955(4) . ? Mn1_10 O62_10 2.080(4) . ? Mn1_10 Ca1_10 3.749(2) . ? Mn2_10 O43_10 1.851(4) . ? Mn2_10 O11_10 1.865(3) . ? Mn2_10 O12_10 1.955(4) . ? Mn2_10 N41_10 1.978(5) . ? Mn2_10 O51_10 2.085(4) . ? Mn2_10 Ca1_10 3.7241(17) . ? Mn4_10 O23_10 1.843(4) . ? Mn4_10 O31_10 1.872(3) . ? Mn4_10 O32_10 1.947(4) . ? Mn4_10 N21_10 1.966(5) . ? Mn4_10 O71_10 2.078(4) . ? Mn4_10 Ca1_10 3.7158(19) . ? Mn3_10 O33_10 1.845(4) . ? Mn3_10 O41_10 1.872(4) . ? Mn3_10 O42_10 1.951(4) . ? Mn3_10 N31_10 1.975(4) . ? Mn3_10 O81_10 2.053(4) . ? Mn3_10 Ca1_10 3.7239(19) . ? Ca1_10 O52_10 2.345(4) . ? Ca1_10 O72_10 2.357(4) . ? Ca1_10 O82_10 2.365(4) . ? Ca1_10 O61_10 2.368(4) . ? Ca1_10 O31_10 2.425(4) . ? Ca1_10 O21_10 2.449(4) . ? Ca1_10 O41_10 2.458(4) . ? Ca1_10 O11_10 2.465(4) . ? O21_10 N21_10 1.389(6) . ? O11_10 N11_10 1.401(6) . ? O41_10 N41_10 1.406(6) . ? O31_10 N31_10 1.380(6) . ? O81_10 C81_10 1.290(7) . ? O82_10 C81_10 1.239(6) . ? C81_10 C82_10 1.496(7) . ? C82_10 C87_10 1.369(9) . ? C82_10 C83_10 1.394(8) . ? C83_10 C84_10 1.418(9) . ? C83_10 H83A_10 0.9500 . ? C84_10 C85_10 1.357(11) . ? C84_10 H84A_10 0.9500 . ? C85_10 C86_10 1.349(10) . ? C85_10 H85A_10 0.9500 . ? C86_10 C87_10 1.387(9) . ? C86_10 H86A_10 0.9500 . ? C87_10 H87A_10 0.9500 . ? O61_10 C61_10 1.231(6) . ? O71_10 C71_10 1.292(7) . ? O72_10 C71_10 1.219(7) . ? C71_10 C72_10 1.518(7) . ? C72_10 C73_10 1.370(9) . ? C72_10 C77_10 1.383(9) . ? C73_10 C74_10 1.380(10) . ? C73_10 H73A_10 0.9500 . ? C74_10 C75_10 1.404(12) . ? C74_10 H74A_10 0.9500 . ? C75_10 C76_10 1.360(11) . ? C75_10 H75A_10 0.9500 . ? C76_10 C77_10 1.403(9) . ? C76_10 H76A_10 0.9500 . ? C77_10 H77A_10 0.9500 . ? O62_10 C61_10 1.274(6) . ? O51_10 C51_10 1.282(7) . ? O52_10 C51_10 1.249(7) . ? C51_10 C53_10 1.469(8) . ? C52_10 C54_10 1.381(10) . ? C52_10 C55_10 1.401(15) . ? C52_10 H52A_10 0.9500 . ? C53_10 C54_10 1.386(10) . ? C53_10 C57_10 1.414(10) . ? C54_10 H54A_10 0.9500 . ? C55_10 C56_10 1.367(14) . ? C55_10 H55A_10 0.9500 . ? C56_10 C57_10 1.350(10) . ? C56_10 H56A_10 0.9500 . ? C57_10 H57A_10 0.9500 . ? N41_10 C41_10 1.284(7) . ? N31_10 C31_10 1.321(7) . ? N21_10 C21_10 1.319(6) . ? N11_10 C11_10 1.326(7) . ? O23_10 C27_10 1.327(7) . ? O42_10 C41_10 1.296(7) . ? O12_10 C11_10 1.275(6) . ? C33_10 C32_10 1.378(10) . ? C33_10 C34_10 1.393(11) . ? C33_10 H33A_10 0.9500 . ? C65_10 C66_10 1.341(13) . ? C65_10 C64_10 1.374(12) . ? C65_10 H65A_10 0.9500 . ? O32_10 C31_10 1.291(7) . ? O22_10 C21_10 1.318(6) . ? O43_10 C47_10 1.301(7) . ? C15_10 C16_10 1.364(11) . ? C15_10 C14_10 1.387(12) . ? C15_10 H15A_10 0.9500 . ? O33_10 C37_10 1.337(8) . ? C27_10 C26_10 1.385(7) . ? C27_10 C22_10 1.418(8) . ? O13_10 C17_10 1.352(7) . ? C41_10 C42_10 1.483(7) . ? C42_10 C43_10 1.398(8) . ? C42_10 C47_10 1.421(9) . ? C21_10 C22_10 1.440(7) . ? C11_10 C12_10 1.478(8) . ? C61_10 C62_10 1.496(7) . ? C13_10 C14_10 1.394(11) . ? C13_10 C12_10 1.418(9) . ? C13_10 H13A_10 0.9500 . ? C22_10 C23_10 1.422(7) . ? C32_10 C37_10 1.424(9) . ? C32_10 C31_10 1.442(8) . ? C35_10 C36_10 1.335(11) . ? C35_10 C34_10 1.374(12) . ? C35_10 H35A_10 0.9500 . ? C16_10 C17_10 1.405(9) . ? C16_10 H16A_10 0.9500 . ? C34_10 H34A_10 0.9500 . ? C66_10 C67_10 1.398(11) . ? C66_10 H66A_10 0.9500 . ? C26_10 C25_10 1.386(8) . ? C26_10 H26A_10 0.9500 . ? C24_10 C23_10 1.362(8) . ? C24_10 C25_10 1.390(10) . ? C24_10 H24A_10 0.9500 . ? C14_10 H14A_10 0.9500 . ? C47_10 C46_10 1.417(7) . ? C12_10 C17_10 1.392(9) . ? C43_10 C44_10 1.389(9) . ? C43_10 H43A_10 0.9500 . ? C23_10 H23A_10 0.9500 . ? C45_10 C46_10 1.358(10) . ? C45_10 C44_10 1.408(11) . ? C45_10 H45A_10 0.9500 . ? C37_10 C36_10 1.392(9) . ? C62_10 C67_10 1.378(9) . ? C62_10 C63_10 1.389(9) . ? C44_10 H44A_10 0.9500 . ? C63_10 C64_10 1.392(9) . ? C63_10 H63A_10 0.9500 . ? C36_10 H36A_10 0.9500 . ? C46_10 H46A_10 0.9500 . ? C25_10 H25A_10 0.9500 . ? C64_10 H64A_10 0.9500 . ? C67_10 H67A_10 0.9500 . ? Mn1_11 O13_11 1.8501 . ? Mn1_11 O21_11 1.8597 . ? Mn1_11 O22_11 1.9268 . ? Mn1_11 N11_11 1.9528 . ? Mn1_11 O62_11 2.0755 . ? Mn1_11 Ca1_11 3.7340 . ? Mn4_11 O23_11 1.8321 . ? Mn4_11 O31_11 1.8666 . ? Mn4_11 O32_11 1.9546 . ? Mn4_11 N21_11 1.9726 . ? Mn4_11 O71_11 2.0727 . ? Mn4_11 Ca1_11 3.7108 . ? Ca1_11 O72_11 2.3394 . ? Ca1_11 O61_11 2.3526 . ? Ca1_11 O52_11 2.3527 . ? Ca1_11 O82_11 2.3686 . ? Ca1_11 O31_11 2.4293 . ? Ca1_11 O21_11 2.4356 . ? Ca1_11 O41_11 2.4616 . ? Ca1_11 O11_11 2.4658 . ? Ca1_11 Mn2_11 3.7274 . ? Ca1_11 Mn3_11 3.7310 . ? Mn2_11 O43_11 1.8487 . ? Mn2_11 O11_11 1.8710 . ? Mn2_11 N41_11 1.9509 . ? Mn2_11 O12_11 1.9697 . ? Mn2_11 O51_11 2.0794 . ? Mn3_11 O33_11 1.8486 . ? Mn3_11 O41_11 1.8729 . ? Mn3_11 O42_11 1.9599 . ? Mn3_11 N31_11 1.9853 . ? Mn3_11 O81_11 2.0517 . ? O21_11 N21_11 1.4075 . ? O11_11 N11_11 1.4006 . ? O41_11 N41_11 1.3932 . ? O31_11 N31_11 1.3755 . ? O81_11 C81_11 1.2786 . ? O82_11 C81_11 1.2664 . ? C81_11 C82_11 1.4861 . ? C82_11 C87_11 1.3439 . ? C82_11 C83_11 1.3780 . ? C83_11 C84_11 1.4115 . ? C83_11 H83B_11 0.9500 . ? C84_11 C85_11 1.3592 . ? C84_11 H84B_11 0.9500 . ? C85_11 C86_11 1.3722 . ? C85_11 H85B_11 0.9500 . ? C86_11 C87_11 1.4051 . ? C86_11 H86B_11 0.9500 . ? C87_11 H87B_11 0.9500 . ? O61_11 C61_11 1.2377 . ? O71_11 C71_11 1.2889 . ? O72_11 C71_11 1.2516 . ? C71_11 C72_11 1.5164 . ? C72_11 C73_11 1.3647 . ? C72_11 C77_11 1.4440 . ? C73_11 C74_11 1.3965 . ? C73_11 H73B_11 0.9500 . ? C74_11 C75_11 1.3952 . ? C74_11 H74B_11 0.9500 . ? C75_11 C76_11 1.3859 . ? C75_11 H75B_11 0.9500 . ? C76_11 C77_11 1.3814 . ? C76_11 H76B_11 0.9500 . ? C77_11 H77B_11 0.9500 . ? O62_11 C61_11 1.2589 . ? O51_11 C51_11 1.2730 . ? O52_11 C51_11 1.2540 . ? C51_11 C53_11 1.4743 . ? C52_11 C55_11 1.4138 . ? C52_11 C54_11 1.4354 . ? C52_11 H52B_11 0.9500 . ? C53_11 C54_11 1.3946 . ? C53_11 C57_11 1.4076 . ? C54_11 H54B_11 0.9500 . ? C55_11 C56_11 1.3182 . ? C55_11 H55B_11 0.9500 . ? C56_11 C57_11 1.3664 . ? C56_11 H56B_11 0.9500 . ? C57_11 H57B_11 0.9500 . ? N41_11 C41_11 1.3146 . ? N31_11 C31_11 1.3306 . ? N21_11 C21_11 1.2953 . ? N11_11 C11_11 1.3055 . ? O23_11 C27_11 1.3405 . ? O42_11 C41_11 1.3059 . ? O12_11 C11_11 1.2920 . ? C33_11 C34_11 1.4516 . ? C33_11 C32_11 1.4543 . ? C33_11 H33B_11 0.9500 . ? C65_11 C64_11 1.3343 . ? C65_11 C66_11 1.3441 . ? C65_11 H65B_11 0.9500 . ? O32_11 C31_11 1.2855 . ? O22_11 C21_11 1.3357 . ? O43_11 C47_11 1.3298 . ? C15_11 C14_11 1.3840 . ? C15_11 C16_11 1.4766 . ? C15_11 H15B_11 0.9500 . ? O33_11 C37_11 1.3419 . ? C27_11 C26_11 1.3686 . ? C27_11 C22_11 1.4307 . ? O13_11 C17_11 1.3813 . ? C41_11 C42_11 1.4643 . ? C42_11 C47_11 1.4094 . ? C42_11 C43_11 1.4439 . ? C21_11 C22_11 1.4537 . ? C11_11 C12_11 1.4920 . ? C61_11 C62_11 1.5039 . ? C13_11 C14_11 1.4105 . ? C13_11 C12_11 1.4170 . ? C13_11 H13B_11 0.9500 . ? C22_11 C23_11 1.3974 . ? C32_11 C37_11 1.3893 . ? C32_11 C31_11 1.4416 . ? C35_11 C34_11 1.3651 . ? C35_11 C36_11 1.4355 . ? C35_11 H35B_11 0.9500 . ? C16_11 C17_11 1.3488 . ? C16_11 H16B_11 0.9500 . ? C34_11 H34B_11 0.9500 . ? C66_11 C67_11 1.3897 . ? C66_11 H66B_11 0.9500 . ? C26_11 C25_11 1.3954 . ? C26_11 H26B_11 0.9500 . ? C24_11 C25_11 1.3471 . ? C24_11 C23_11 1.4324 . ? C24_11 H24B_11 0.9500 . ? C14_11 H14B_11 0.9500 . ? C47_11 C46_11 1.4070 . ? C12_11 C17_11 1.3771 . ? C43_11 C44_11 1.4159 . ? C43_11 H43B_11 0.9500 . ? C23_11 H23B_11 0.9500 . ? C45_11 C46_11 1.3238 . ? C45_11 C44_11 1.4102 . ? C45_11 H45B_11 0.9500 . ? C37_11 C36_11 1.3597 . ? C62_11 C67_11 1.3756 . ? C62_11 C63_11 1.3858 . ? C44_11 H44B_11 0.9500 . ? C63_11 C64_11 1.4587 . ? C63_11 H63B_11 0.9500 . ? C36_11 H36B_11 0.9500 . ? C46_11 H46B_11 0.9500 . ? C25_11 H25B_11 0.9500 . ? C64_11 H64B_11 0.9500 . ? C67_11 H67B_11 0.9500 . ? N1_1 C3_1 1.518(5) . ? N1_1 C7_1 1.529(6) . ? N1_1 C1_1 1.529(5) . ? N1_1 C5_1 1.531(5) . ? C1_1 C2_1 1.603(5) . ? C1_1 H1A_1 0.9900 . ? C1_1 H1B_1 0.9900 . ? C2_1 H2A_1 0.9800 . ? C2_1 H2B_1 0.9800 . ? C2_1 H2C_1 0.9800 . ? C3_1 C4_1 1.575(6) . ? C3_1 H3A_1 0.9900 . ? C3_1 H3B_1 0.9900 . ? C4_1 H4A_1 0.9800 . ? C4_1 H4B_1 0.9800 . ? C4_1 H4C_1 0.9800 . ? C5_1 C6_1 1.638(6) . ? C5_1 H5A_1 0.9900 . ? C5_1 H5F_1 0.9900 . ? C6_1 H6A_1 0.9800 . ? C6_1 H6B_1 0.9800 . ? C6_1 H6C_1 0.9800 . ? C7_1 C8_1 1.594(6) . ? C7_1 H7A_1 0.9900 . ? C7_1 H7B_1 0.9900 . ? C8_1 H8A_1 0.9800 . ? C8_1 H8B_1 0.9800 . ? C8_1 H8C_1 0.9800 . ? N1_2 C5_2 1.523(7) . ? N1_2 C3_2 1.525(7) . ? N1_2 C7_2 1.525(7) . ? N1_2 C1_2 1.528(7) . ? C1_2 C2_2 1.603(8) . ? C1_2 H1C_2 0.9900 . ? C1_2 H1D_2 0.9900 . ? C2_2 H2D_2 0.9800 . ? C2_2 H2E_2 0.9800 . ? C2_2 H2F_2 0.9800 . ? C3_2 C4_2 1.603(8) . ? C3_2 H3C_2 0.9900 . ? C3_2 H3D_2 0.9900 . ? C4_2 H4D_2 0.9800 . ? C4_2 H4E_2 0.9800 . ? C4_2 H4F_2 0.9800 . ? C5_2 C6_2 1.602(8) . ? C5_2 H5B_2 0.9900 . ? C5_2 H5C_2 0.9900 . ? C6_2 H6D_2 0.9800 . ? C6_2 H6E_2 0.9800 . ? C6_2 H6F_2 0.9800 . ? C7_2 C8_2 1.606(8) . ? C7_2 H7C_2 0.9900 . ? C7_2 H7D_2 0.9900 . ? C8_2 H8D_2 0.9800 . ? C8_2 H8E_2 0.9800 . ? C8_2 H8F_2 0.9800 . ? N1_3 C3_3 1.523(7) . ? N1_3 C7_3 1.525(8) . ? N1_3 C5_3 1.527(8) . ? N1_3 C1_3 1.528(8) . ? C1_3 C2_3 1.601(8) . ? C1_3 H1E_3 0.9900 . ? C1_3 H1F_3 0.9900 . ? C2_3 H2G_3 0.9800 . ? C2_3 H2H_3 0.9800 . ? C2_3 H2I_3 0.9800 . ? C3_3 C4_3 1.601(8) . ? C3_3 H3E_3 0.9900 . ? C3_3 H3F_3 0.9900 . ? C4_3 H4G_3 0.9800 . ? C4_3 H4H_3 0.9800 . ? C4_3 H4I_3 0.9800 . ? C5_3 C6_3 1.602(8) . ? C5_3 H5D_3 0.9900 . ? C5_3 H5E_3 0.9900 . ? C6_3 H6G_3 0.9800 . ? C6_3 H6H_3 0.9800 . ? C6_3 H6I_3 0.9800 . ? C7_3 C8_3 1.614(8) . ? C7_3 H7E_3 0.9900 . ? C7_3 H7F_3 0.9900 . ? C8_3 H8G_3 0.9800 . ? C8_3 H8H_3 0.9800 . ? C8_3 H8I_3 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 O13_10 Mn1_10 O21_10 167.16(18) . . ? O13_10 Mn1_10 O22_10 93.53(17) . . ? O21_10 Mn1_10 O22_10 81.55(14) . . ? O13_10 Mn1_10 N11_10 89.30(18) . . ? O21_10 Mn1_10 N11_10 90.84(17) . . ? O22_10 Mn1_10 N11_10 157.47(18) . . ? O13_10 Mn1_10 O62_10 95.44(18) . . ? O21_10 Mn1_10 O62_10 96.90(15) . . ? O22_10 Mn1_10 O62_10 96.57(16) . . ? N11_10 Mn1_10 O62_10 105.41(18) . . ? O13_10 Mn1_10 Ca1_10 152.69(13) . . ? O21_10 Mn1_10 Ca1_10 34.58(10) . . ? O22_10 Mn1_10 Ca1_10 113.77(11) . . ? N11_10 Mn1_10 Ca1_10 65.95(13) . . ? O62_10 Mn1_10 Ca1_10 81.13(11) . . ? O43_10 Mn2_10 O11_10 167.33(19) . . ? O43_10 Mn2_10 O12_10 93.44(18) . . ? O11_10 Mn2_10 O12_10 81.72(15) . . ? O43_10 Mn2_10 N41_10 89.20(19) . . ? O11_10 Mn2_10 N41_10 88.90(18) . . ? O12_10 Mn2_10 N41_10 148.42(17) . . ? O43_10 Mn2_10 O51_10 94.29(19) . . ? O11_10 Mn2_10 O51_10 97.98(16) . . ? O12_10 Mn2_10 O51_10 98.16(18) . . ? N41_10 Mn2_10 O51_10 113.02(19) . . ? O43_10 Mn2_10 Ca1_10 150.98(15) . . ? O11_10 Mn2_10 Ca1_10 35.78(11) . . ? O12_10 Mn2_10 Ca1_10 115.57(11) . . ? N41_10 Mn2_10 Ca1_10 66.40(13) . . ? O51_10 Mn2_10 Ca1_10 82.02(12) . . ? O23_10 Mn4_10 O31_10 169.59(16) . . ? O23_10 Mn4_10 O32_10 94.02(18) . . ? O31_10 Mn4_10 O32_10 80.94(16) . . ? O23_10 Mn4_10 N21_10 89.68(19) . . ? O31_10 Mn4_10 N21_10 90.86(17) . . ? O32_10 Mn4_10 N21_10 153.34(17) . . ? O23_10 Mn4_10 O71_10 93.91(17) . . ? O31_10 Mn4_10 O71_10 95.90(16) . . ? O32_10 Mn4_10 O71_10 99.47(17) . . ? N21_10 Mn4_10 O71_10 106.62(18) . . ? O23_10 Mn4_10 Ca1_10 151.51(14) . . ? O31_10 Mn4_10 Ca1_10 34.75(11) . . ? O32_10 Mn4_10 Ca1_10 114.48(12) . . ? N21_10 Mn4_10 Ca1_10 65.09(13) . . ? O71_10 Mn4_10 Ca1_10 81.77(12) . . ? O33_10 Mn3_10 O41_10 168.44(19) . . ? O33_10 Mn3_10 O42_10 94.63(19) . . ? O41_10 Mn3_10 O42_10 80.58(17) . . ? O33_10 Mn3_10 N31_10 89.40(19) . . ? O41_10 Mn3_10 N31_10 89.37(17) . . ? O42_10 Mn3_10 N31_10 148.57(18) . . ? O33_10 Mn3_10 O81_10 93.6(2) . . ? O41_10 Mn3_10 O81_10 97.57(18) . . ? O42_10 Mn3_10 O81_10 100.59(17) . . ? N31_10 Mn3_10 O81_10 110.26(18) . . ? O33_10 Mn3_10 Ca1_10 150.42(14) . . ? O41_10 Mn3_10 Ca1_10 35.64(10) . . ? O42_10 Mn3_10 Ca1_10 114.94(14) . . ? N31_10 Mn3_10 Ca1_10 65.15(14) . . ? O81_10 Mn3_10 Ca1_10 82.25(13) . . ? O52_10 Ca1_10 O72_10 126.16(15) . . ? O52_10 Ca1_10 O82_10 78.20(16) . . ? O72_10 Ca1_10 O82_10 78.34(14) . . ? O52_10 Ca1_10 O61_10 78.99(15) . . ? O72_10 Ca1_10 O61_10 79.20(15) . . ? O82_10 Ca1_10 O61_10 128.61(15) . . ? O52_10 Ca1_10 O31_10 142.62(16) . . ? O72_10 Ca1_10 O31_10 75.71(14) . . ? O82_10 Ca1_10 O31_10 77.82(14) . . ? O61_10 Ca1_10 O31_10 138.22(15) . . ? O52_10 Ca1_10 O21_10 137.65(15) . . ? O72_10 Ca1_10 O21_10 81.76(13) . . ? O82_10 Ca1_10 O21_10 143.46(15) . . ? O61_10 Ca1_10 O21_10 76.12(14) . . ? O31_10 Ca1_10 O21_10 67.68(13) . . ? O52_10 Ca1_10 O41_10 79.67(15) . . ? O72_10 Ca1_10 O41_10 137.96(15) . . ? O82_10 Ca1_10 O41_10 75.74(14) . . ? O61_10 Ca1_10 O41_10 142.47(15) . . ? O31_10 Ca1_10 O41_10 66.88(13) . . ? O21_10 Ca1_10 O41_10 100.38(13) . . ? O52_10 Ca1_10 O11_10 75.98(14) . . ? O72_10 Ca1_10 O11_10 144.92(15) . . ? O82_10 Ca1_10 O11_10 136.39(15) . . ? O61_10 Ca1_10 O11_10 79.53(14) . . ? O31_10 Ca1_10 O11_10 103.19(13) . . ? O21_10 Ca1_10 O11_10 66.21(12) . . ? O41_10 Ca1_10 O11_10 65.51(13) . . ? O52_10 Ca1_10 Mn4_10 168.38(13) . . ? O72_10 Ca1_10 Mn4_10 57.58(11) . . ? O82_10 Ca1_10 Mn4_10 92.70(11) . . ? O61_10 Ca1_10 Mn4_10 112.53(12) . . ? O31_10 Ca1_10 Mn4_10 26.11(8) . . ? O21_10 Ca1_10 Mn4_10 50.80(9) . . ? O41_10 Ca1_10 Mn4_10 91.16(10) . . ? O11_10 Ca1_10 Mn4_10 106.83(10) . . ? O52_10 Ca1_10 Mn3_10 92.09(12) . . ? O72_10 Ca1_10 Mn3_10 112.42(11) . . ? O82_10 Ca1_10 Mn3_10 55.49(10) . . ? O61_10 Ca1_10 Mn3_10 168.25(12) . . ? O31_10 Ca1_10 Mn3_10 50.59(9) . . ? O21_10 Ca1_10 Mn3_10 106.48(9) . . ? O41_10 Ca1_10 Mn3_10 26.35(9) . . ? O11_10 Ca1_10 Mn3_10 90.96(10) . . ? Mn4_10 Ca1_10 Mn3_10 76.70(4) . . ? O52_10 Ca1_10 Mn2_10 55.42(11) . . ? O72_10 Ca1_10 Mn2_10 169.81(12) . . ? O82_10 Ca1_10 Mn2_10 111.28(11) . . ? O61_10 Ca1_10 Mn2_10 91.75(11) . . ? O31_10 Ca1_10 Mn2_10 108.97(9) . . ? O21_10 Ca1_10 Mn2_10 91.59(9) . . ? O41_10 Ca1_10 Mn2_10 50.75(10) . . ? O11_10 Ca1_10 Mn2_10 26.25(8) . . ? Mn4_10 Ca1_10 Mn2_10 123.27(4) . . ? Mn3_10 Ca1_10 Mn2_10 76.81(4) . . ? O52_10 Ca1_10 Mn1_10 112.61(12) . . ? O72_10 Ca1_10 Mn1_10 95.14(11) . . ? O82_10 Ca1_10 Mn1_10 169.15(12) . . ? O61_10 Ca1_10 Mn1_10 57.31(10) . . ? O31_10 Ca1_10 Mn1_10 92.23(10) . . ? O21_10 Ca1_10 Mn1_10 25.74(9) . . ? O41_10 Ca1_10 Mn1_10 104.53(10) . . ? O11_10 Ca1_10 Mn1_10 49.79(8) . . ? Mn4_10 Ca1_10 Mn1_10 76.46(4) . . ? Mn3_10 Ca1_10 Mn1_10 120.93(4) . . ? Mn2_10 Ca1_10 Mn1_10 75.86(3) . . ? N21_10 O21_10 Mn1_10 115.2(3) . . ? N21_10 O21_10 Ca1_10 121.9(3) . . ? Mn1_10 O21_10 Ca1_10 119.68(16) . . ? N11_10 O11_10 Mn2_10 114.2(3) . . ? N11_10 O11_10 Ca1_10 124.0(3) . . ? Mn2_10 O11_10 Ca1_10 117.97(16) . . ? N41_10 O41_10 Mn3_10 114.4(3) . . ? N41_10 O41_10 Ca1_10 124.0(3) . . ? Mn3_10 O41_10 Ca1_10 118.01(17) . . ? N31_10 O31_10 Mn4_10 114.9(3) . . ? N31_10 O31_10 Ca1_10 124.6(3) . . ? Mn4_10 O31_10 Ca1_10 119.14(17) . . ? C81_10 O81_10 Mn3_10 119.3(3) . . ? C81_10 O82_10 Ca1_10 141.1(4) . . ? O82_10 C81_10 O81_10 123.7(5) . . ? O82_10 C81_10 C82_10 119.1(5) . . ? O81_10 C81_10 C82_10 117.3(5) . . ? C87_10 C82_10 C83_10 119.5(5) . . ? C87_10 C82_10 C81_10 119.0(5) . . ? C83_10 C82_10 C81_10 121.5(5) . . ? C82_10 C83_10 C84_10 118.1(6) . . ? C82_10 C83_10 H83A_10 120.9 . . ? C84_10 C83_10 H83A_10 120.9 . . ? C85_10 C84_10 C83_10 119.7(6) . . ? C85_10 C84_10 H84A_10 120.2 . . ? C83_10 C84_10 H84A_10 120.2 . . ? C86_10 C85_10 C84_10 122.6(6) . . ? C86_10 C85_10 H85A_10 118.7 . . ? C84_10 C85_10 H85A_10 118.7 . . ? C85_10 C86_10 C87_10 118.2(7) . . ? C85_10 C86_10 H86A_10 120.9 . . ? C87_10 C86_10 H86A_10 120.9 . . ? C82_10 C87_10 C86_10 121.9(6) . . ? C82_10 C87_10 H87A_10 119.0 . . ? C86_10 C87_10 H87A_10 119.0 . . ? C61_10 O61_10 Ca1_10 139.7(4) . . ? C71_10 O71_10 Mn4_10 120.2(4) . . ? C71_10 O72_10 Ca1_10 140.6(4) . . ? O72_10 C71_10 O71_10 125.2(5) . . ? O72_10 C71_10 C72_10 119.4(5) . . ? O71_10 C71_10 C72_10 115.4(5) . . ? C73_10 C72_10 C77_10 120.6(6) . . ? C73_10 C72_10 C71_10 121.1(6) . . ? C77_10 C72_10 C71_10 118.3(6) . . ? C72_10 C73_10 C74_10 119.1(7) . . ? C72_10 C73_10 H73A_10 120.5 . . ? C74_10 C73_10 H73A_10 120.5 . . ? C73_10 C74_10 C75_10 121.3(8) . . ? C73_10 C74_10 H74A_10 119.4 . . ? C75_10 C74_10 H74A_10 119.4 . . ? C76_10 C75_10 C74_10 119.1(6) . . ? C76_10 C75_10 H75A_10 120.5 . . ? C74_10 C75_10 H75A_10 120.5 . . ? C75_10 C76_10 C77_10 120.0(7) . . ? C75_10 C76_10 H76A_10 120.0 . . ? C77_10 C76_10 H76A_10 120.0 . . ? C72_10 C77_10 C76_10 120.0(7) . . ? C72_10 C77_10 H77A_10 120.0 . . ? C76_10 C77_10 H77A_10 120.0 . . ? C61_10 O62_10 Mn1_10 121.0(3) . . ? C51_10 O51_10 Mn2_10 118.2(4) . . ? C51_10 O52_10 Ca1_10 140.3(4) . . ? O52_10 C51_10 O51_10 123.9(5) . . ? O52_10 C51_10 C53_10 118.0(5) . . ? O51_10 C51_10 C53_10 118.1(6) . . ? C54_10 C52_10 C55_10 119.9(9) . . ? C54_10 C52_10 H52A_10 120.0 . . ? C55_10 C52_10 H52A_10 120.0 . . ? C54_10 C53_10 C57_10 119.1(6) . . ? C54_10 C53_10 C51_10 121.2(6) . . ? C57_10 C53_10 C51_10 119.6(6) . . ? C52_10 C54_10 C53_10 118.6(8) . . ? C52_10 C54_10 H54A_10 120.7 . . ? C53_10 C54_10 H54A_10 120.7 . . ? C56_10 C55_10 C52_10 122.0(8) . . ? C56_10 C55_10 H55A_10 119.0 . . ? C52_10 C55_10 H55A_10 119.0 . . ? C57_10 C56_10 C55_10 117.7(9) . . ? C57_10 C56_10 H56A_10 121.2 . . ? C55_10 C56_10 H56A_10 121.2 . . ? C56_10 C57_10 C53_10 122.5(9) . . ? C56_10 C57_10 H57A_10 118.8 . . ? C53_10 C57_10 H57A_10 118.8 . . ? C41_10 N41_10 O41_10 112.4(5) . . ? C41_10 N41_10 Mn2_10 131.4(4) . . ? O41_10 N41_10 Mn2_10 116.0(3) . . ? C31_10 N31_10 O31_10 112.5(4) . . ? C31_10 N31_10 Mn3_10 129.9(4) . . ? O31_10 N31_10 Mn3_10 117.1(3) . . ? C21_10 N21_10 O21_10 111.9(4) . . ? C21_10 N21_10 Mn4_10 130.2(4) . . ? O21_10 N21_10 Mn4_10 117.3(3) . . ? C11_10 N11_10 O11_10 111.8(4) . . ? C11_10 N11_10 Mn1_10 131.8(4) . . ? O11_10 N11_10 Mn1_10 116.1(3) . . ? C27_10 O23_10 Mn4_10 132.3(4) . . ? C41_10 O42_10 Mn3_10 112.3(3) . . ? C11_10 O12_10 Mn2_10 111.8(3) . . ? C32_10 C33_10 C34_10 121.6(8) . . ? C32_10 C33_10 H33A_10 119.2 . . ? C34_10 C33_10 H33A_10 119.2 . . ? C66_10 C65_10 C64_10 121.3(8) . . ? C66_10 C65_10 H65A_10 119.4 . . ? C64_10 C65_10 H65A_10 119.4 . . ? C31_10 O32_10 Mn4_10 112.5(4) . . ? C21_10 O22_10 Mn1_10 112.0(3) . . ? C47_10 O43_10 Mn2_10 131.8(4) . . ? C16_10 C15_10 C14_10 120.6(8) . . ? C16_10 C15_10 H15A_10 119.7 . . ? C14_10 C15_10 H15A_10 119.7 . . ? C37_10 O33_10 Mn3_10 131.6(4) . . ? O23_10 C27_10 C26_10 118.6(5) . . ? O23_10 C27_10 C22_10 123.2(5) . . ? C26_10 C27_10 C22_10 118.2(5) . . ? C17_10 O13_10 Mn1_10 132.6(4) . . ? N41_10 C41_10 O42_10 120.0(5) . . ? N41_10 C41_10 C42_10 120.5(5) . . ? O42_10 C41_10 C42_10 119.5(5) . . ? C43_10 C42_10 C47_10 120.0(5) . . ? C43_10 C42_10 C41_10 118.5(6) . . ? C47_10 C42_10 C41_10 121.4(5) . . ? O22_10 C21_10 N21_10 119.4(4) . . ? O22_10 C21_10 C22_10 119.6(4) . . ? N21_10 C21_10 C22_10 121.0(5) . . ? O12_10 C11_10 N11_10 120.3(5) . . ? O12_10 C11_10 C12_10 120.3(5) . . ? N11_10 C11_10 C12_10 119.4(5) . . ? O61_10 C61_10 O62_10 125.4(5) . . ? O61_10 C61_10 C62_10 118.9(5) . . ? O62_10 C61_10 C62_10 115.7(5) . . ? C14_10 C13_10 C12_10 120.7(7) . . ? C14_10 C13_10 H13A_10 119.7 . . ? C12_10 C13_10 H13A_10 119.7 . . ? C27_10 C22_10 C23_10 118.3(5) . . ? C27_10 C22_10 C21_10 123.2(5) . . ? C23_10 C22_10 C21_10 118.5(5) . . ? C33_10 C32_10 C37_10 118.5(6) . . ? C33_10 C32_10 C31_10 118.5(6) . . ? C37_10 C32_10 C31_10 123.0(6) . . ? C36_10 C35_10 C34_10 123.5(8) . . ? C36_10 C35_10 H35A_10 118.3 . . ? C34_10 C35_10 H35A_10 118.3 . . ? C15_10 C16_10 C17_10 121.6(7) . . ? C15_10 C16_10 H16A_10 119.2 . . ? C17_10 C16_10 H16A_10 119.2 . . ? C35_10 C34_10 C33_10 117.4(8) . . ? C35_10 C34_10 H34A_10 121.3 . . ? C33_10 C34_10 H34A_10 121.3 . . ? C65_10 C66_10 C67_10 122.2(8) . . ? C65_10 C66_10 H66A_10 118.9 . . ? C67_10 C66_10 H66A_10 118.9 . . ? C27_10 C26_10 C25_10 122.8(6) . . ? C27_10 C26_10 H26A_10 118.6 . . ? C25_10 C26_10 H26A_10 118.6 . . ? O32_10 C31_10 N31_10 118.9(5) . . ? O32_10 C31_10 C32_10 119.9(6) . . ? N31_10 C31_10 C32_10 121.2(5) . . ? C23_10 C24_10 C25_10 120.4(5) . . ? C23_10 C24_10 H24A_10 119.8 . . ? C25_10 C24_10 H24A_10 119.8 . . ? C15_10 C14_10 C13_10 119.0(7) . . ? C15_10 C14_10 H14A_10 120.5 . . ? C13_10 C14_10 H14A_10 120.5 . . ? O43_10 C47_10 C46_10 118.0(6) . . ? O43_10 C47_10 C42_10 124.8(5) . . ? C46_10 C47_10 C42_10 117.2(5) . . ? C17_10 C12_10 C13_10 119.1(6) . . ? C17_10 C12_10 C11_10 124.0(5) . . ? C13_10 C12_10 C11_10 116.8(6) . . ? C44_10 C43_10 C42_10 121.8(7) . . ? C44_10 C43_10 H43A_10 119.1 . . ? C42_10 C43_10 H43A_10 119.1 . . ? C24_10 C23_10 C22_10 121.4(6) . . ? C24_10 C23_10 H23A_10 119.3 . . ? C22_10 C23_10 H23A_10 119.3 . . ? C46_10 C45_10 C44_10 121.6(6) . . ? C46_10 C45_10 H45A_10 119.2 . . ? C44_10 C45_10 H45A_10 119.2 . . ? O33_10 C37_10 C36_10 118.2(6) . . ? O33_10 C37_10 C32_10 123.0(5) . . ? C36_10 C37_10 C32_10 118.8(7) . . ? C67_10 C62_10 C63_10 120.1(6) . . ? C67_10 C62_10 C61_10 119.2(6) . . ? C63_10 C62_10 C61_10 120.6(5) . . ? C43_10 C44_10 C45_10 117.7(7) . . ? C43_10 C44_10 H44A_10 121.1 . . ? C45_10 C44_10 H44A_10 121.1 . . ? C62_10 C63_10 C64_10 121.1(7) . . ? C62_10 C63_10 H63A_10 119.5 . . ? C64_10 C63_10 H63A_10 119.5 . . ? C35_10 C36_10 C37_10 120.0(7) . . ? C35_10 C36_10 H36A_10 120.0 . . ? C37_10 C36_10 H36A_10 120.0 . . ? C45_10 C46_10 C47_10 121.7(7) . . ? C45_10 C46_10 H46A_10 119.1 . . ? C47_10 C46_10 H46A_10 119.1 . . ? O13_10 C17_10 C12_10 122.4(5) . . ? O13_10 C17_10 C16_10 118.8(6) . . ? C12_10 C17_10 C16_10 118.8(6) . . ? C26_10 C25_10 C24_10 118.8(5) . . ? C26_10 C25_10 H25A_10 120.6 . . ? C24_10 C25_10 H25A_10 120.6 . . ? C65_10 C64_10 C63_10 117.7(8) . . ? C65_10 C64_10 H64A_10 121.2 . . ? C63_10 C64_10 H64A_10 121.2 . . ? C62_10 C67_10 C66_10 117.4(8) . . ? C62_10 C67_10 H67A_10 121.3 . . ? C66_10 C67_10 H67A_10 121.3 . . ? O13_11 Mn1_11 O21_11 166.9 . . ? O13_11 Mn1_11 O22_11 92.8 . . ? O21_11 Mn1_11 O22_11 81.8 . . ? O13_11 Mn1_11 N11_11 89.5 . . ? O21_11 Mn1_11 N11_11 91.0 . . ? O22_11 Mn1_11 N11_11 157.5 . . ? O13_11 Mn1_11 O62_11 96.0 . . ? O21_11 Mn1_11 O62_11 96.5 . . ? O22_11 Mn1_11 O62_11 96.9 . . ? N11_11 Mn1_11 O62_11 105.1 . . ? O13_11 Mn1_11 Ca1_11 153.3 . . ? O21_11 Mn1_11 Ca1_11 34.3 . . ? O22_11 Mn1_11 Ca1_11 113.8 . . ? N11_11 Mn1_11 Ca1_11 66.2 . . ? O62_11 Mn1_11 Ca1_11 80.8 . . ? O23_11 Mn4_11 O31_11 169.4 . . ? O23_11 Mn4_11 O32_11 93.7 . . ? O31_11 Mn4_11 O32_11 81.4 . . ? O23_11 Mn4_11 N21_11 89.3 . . ? O31_11 Mn4_11 N21_11 91.0 . . ? O32_11 Mn4_11 N21_11 153.7 . . ? O23_11 Mn4_11 O71_11 93.9 . . ? O31_11 Mn4_11 O71_11 96.2 . . ? O32_11 Mn4_11 O71_11 99.4 . . ? N21_11 Mn4_11 O71_11 106.4 . . ? O23_11 Mn4_11 Ca1_11 151.2 . . ? O31_11 Mn4_11 Ca1_11 35.0 . . ? O32_11 Mn4_11 Ca1_11 115.1 . . ? N21_11 Mn4_11 Ca1_11 65.1 . . ? O71_11 Mn4_11 Ca1_11 81.8 . . ? O72_11 Ca1_11 O61_11 79.0 . . ? O72_11 Ca1_11 O52_11 125.7 . . ? O61_11 Ca1_11 O52_11 79.2 . . ? O72_11 Ca1_11 O82_11 78.2 . . ? O61_11 Ca1_11 O82_11 128.0 . . ? O52_11 Ca1_11 O82_11 77.6 . . ? O72_11 Ca1_11 O31_11 76.3 . . ? O61_11 Ca1_11 O31_11 138.7 . . ? O52_11 Ca1_11 O31_11 142.0 . . ? O82_11 Ca1_11 O31_11 78.0 . . ? O72_11 Ca1_11 O21_11 82.3 . . ? O61_11 Ca1_11 O21_11 76.2 . . ? O52_11 Ca1_11 O21_11 137.7 . . ? O82_11 Ca1_11 O21_11 144.0 . . ? O31_11 Ca1_11 O21_11 68.1 . . ? O72_11 Ca1_11 O41_11 138.3 . . ? O61_11 Ca1_11 O41_11 142.5 . . ? O52_11 Ca1_11 O41_11 78.9 . . ? O82_11 Ca1_11 O41_11 75.5 . . ? O31_11 Ca1_11 O41_11 67.0 . . ? O21_11 Ca1_11 O41_11 101.0 . . ? O72_11 Ca1_11 O11_11 145.3 . . ? O61_11 Ca1_11 O11_11 80.0 . . ? O52_11 Ca1_11 O11_11 76.2 . . ? O82_11 Ca1_11 O11_11 136.2 . . ? O31_11 Ca1_11 O11_11 102.9 . . ? O21_11 Ca1_11 O11_11 66.0 . . ? O41_11 Ca1_11 O11_11 65.4 . . ? O72_11 Ca1_11 Mn4_11 58.1 . . ? O61_11 Ca1_11 Mn4_11 113.0 . . ? O52_11 Ca1_11 Mn4_11 167.7 . . ? O82_11 Ca1_11 Mn4_11 92.7 . . ? O31_11 Ca1_11 Mn4_11 26.1 . . ? O21_11 Ca1_11 Mn4_11 51.3 . . ? O41_11 Ca1_11 Mn4_11 91.4 . . ? O11_11 Ca1_11 Mn4_11 106.8 . . ? O72_11 Ca1_11 Mn2_11 170.0 . . ? O61_11 Ca1_11 Mn2_11 91.9 . . ? O52_11 Ca1_11 Mn2_11 55.4 . . ? O82_11 Ca1_11 Mn2_11 111.1 . . ? O31_11 Ca1_11 Mn2_11 108.8 . . ? O21_11 Ca1_11 Mn2_11 91.6 . . ? O41_11 Ca1_11 Mn2_11 50.6 . . ? O11_11 Ca1_11 Mn2_11 26.3 . . ? Mn4_11 Ca1_11 Mn2_11 123.3 . . ? O72_11 Ca1_11 Mn3_11 112.7 . . ? O61_11 Ca1_11 Mn3_11 168.1 . . ? O52_11 Ca1_11 Mn3_11 91.5 . . ? O82_11 Ca1_11 Mn3_11 55.6 . . ? O31_11 Ca1_11 Mn3_11 50.5 . . ? O21_11 Ca1_11 Mn3_11 106.8 . . ? O41_11 Ca1_11 Mn3_11 26.3 . . ? O11_11 Ca1_11 Mn3_11 90.7 . . ? Mn4_11 Ca1_11 Mn3_11 76.6 . . ? Mn2_11 Ca1_11 Mn3_11 76.6 . . ? O72_11 Ca1_11 Mn1_11 95.5 . . ? O61_11 Ca1_11 Mn1_11 57.6 . . ? O52_11 Ca1_11 Mn1_11 112.9 . . ? O82_11 Ca1_11 Mn1_11 169.4 . . ? O31_11 Ca1_11 Mn1_11 92.4 . . ? O21_11 Ca1_11 Mn1_11 25.5 . . ? O41_11 Ca1_11 Mn1_11 104.9 . . ? O11_11 Ca1_11 Mn1_11 49.8 . . ? Mn4_11 Ca1_11 Mn1_11 76.8 . . ? Mn2_11 Ca1_11 Mn1_11 76.0 . . ? Mn3_11 Ca1_11 Mn1_11 121.0 . . ? O43_11 Mn2_11 O11_11 167.5 . . ? O43_11 Mn2_11 N41_11 90.3 . . ? O11_11 Mn2_11 N41_11 88.1 . . ? O43_11 Mn2_11 O12_11 92.9 . . ? O11_11 Mn2_11 O12_11 82.0 . . ? N41_11 Mn2_11 O12_11 147.8 . . ? O43_11 Mn2_11 O51_11 93.7 . . ? O11_11 Mn2_11 O51_11 98.4 . . ? N41_11 Mn2_11 O51_11 113.2 . . ? O12_11 Mn2_11 O51_11 98.6 . . ? O43_11 Mn2_11 Ca1_11 151.3 . . ? O11_11 Mn2_11 Ca1_11 35.8 . . ? N41_11 Mn2_11 Ca1_11 66.0 . . ? O12_11 Mn2_11 Ca1_11 115.8 . . ? O51_11 Mn2_11 Ca1_11 82.0 . . ? O33_11 Mn3_11 O41_11 169.2 . . ? O33_11 Mn3_11 O42_11 95.2 . . ? O41_11 Mn3_11 O42_11 80.8 . . ? O33_11 Mn3_11 N31_11 88.8 . . ? O41_11 Mn3_11 N31_11 89.5 . . ? O42_11 Mn3_11 N31_11 148.6 . . ? O33_11 Mn3_11 O81_11 94.2 . . ? O41_11 Mn3_11 O81_11 96.4 . . ? O42_11 Mn3_11 O81_11 99.8 . . ? N31_11 Mn3_11 O81_11 111.0 . . ? O33_11 Mn3_11 Ca1_11 149.7 . . ? O41_11 Mn3_11 Ca1_11 35.6 . . ? O42_11 Mn3_11 Ca1_11 115.1 . . ? N31_11 Mn3_11 Ca1_11 65.1 . . ? O81_11 Mn3_11 Ca1_11 81.9 . . ? N21_11 O21_11 Mn1_11 115.1 . . ? N21_11 O21_11 Ca1_11 121.5 . . ? Mn1_11 O21_11 Ca1_11 120.2 . . ? N11_11 O11_11 Mn2_11 114.1 . . ? N11_11 O11_11 Ca1_11 123.7 . . ? Mn2_11 O11_11 Ca1_11 117.9 . . ? N41_11 O41_11 Mn3_11 115.7 . . ? N41_11 O41_11 Ca1_11 123.4 . . ? Mn3_11 O41_11 Ca1_11 118.2 . . ? N31_11 O31_11 Mn4_11 114.7 . . ? N31_11 O31_11 Ca1_11 125.0 . . ? Mn4_11 O31_11 Ca1_11 118.9 . . ? C81_11 O81_11 Mn3_11 120.6 . . ? C81_11 O82_11 Ca1_11 140.7 . . ? O82_11 C81_11 O81_11 122.8 . . ? O82_11 C81_11 C82_11 117.8 . . ? O81_11 C81_11 C82_11 119.4 . . ? C87_11 C82_11 C83_11 120.7 . . ? C87_11 C82_11 C81_11 119.3 . . ? C83_11 C82_11 C81_11 120.0 . . ? C82_11 C83_11 C84_11 119.5 . . ? C82_11 C83_11 H83B_11 120.2 . . ? C84_11 C83_11 H83B_11 120.2 . . ? C85_11 C84_11 C83_11 118.4 . . ? C85_11 C84_11 H84B_11 120.8 . . ? C83_11 C84_11 H84B_11 120.8 . . ? C84_11 C85_11 C86_11 122.4 . . ? C84_11 C85_11 H85B_11 118.8 . . ? C86_11 C85_11 H85B_11 118.8 . . ? C85_11 C86_11 C87_11 117.9 . . ? C85_11 C86_11 H86B_11 121.0 . . ? C87_11 C86_11 H86B_11 121.0 . . ? C82_11 C87_11 C86_11 120.8 . . ? C82_11 C87_11 H87B_11 119.6 . . ? C86_11 C87_11 H87B_11 119.6 . . ? C61_11 O61_11 Ca1_11 139.8 . . ? C71_11 O71_11 Mn4_11 120.7 . . ? C71_11 O72_11 Ca1_11 139.7 . . ? O72_11 C71_11 O71_11 125.0 . . ? O72_11 C71_11 C72_11 119.4 . . ? O71_11 C71_11 C72_11 115.6 . . ? C73_11 C72_11 C77_11 122.2 . . ? C73_11 C72_11 C71_11 121.0 . . ? C77_11 C72_11 C71_11 116.8 . . ? C72_11 C73_11 C74_11 118.1 . . ? C72_11 C73_11 H73B_11 120.9 . . ? C74_11 C73_11 H73B_11 120.9 . . ? C75_11 C74_11 C73_11 121.1 . . ? C75_11 C74_11 H74B_11 119.5 . . ? C73_11 C74_11 H74B_11 119.5 . . ? C76_11 C75_11 C74_11 120.2 . . ? C76_11 C75_11 H75B_11 119.9 . . ? C74_11 C75_11 H75B_11 119.9 . . ? C77_11 C76_11 C75_11 120.6 . . ? C77_11 C76_11 H76B_11 119.7 . . ? C75_11 C76_11 H76B_11 119.7 . . ? C76_11 C77_11 C72_11 117.7 . . ? C76_11 C77_11 H77B_11 121.2 . . ? C72_11 C77_11 H77B_11 121.2 . . ? C61_11 O62_11 Mn1_11 121.9 . . ? C51_11 O51_11 Mn2_11 118.5 . . ? C51_11 O52_11 Ca1_11 139.7 . . ? O52_11 C51_11 O51_11 124.1 . . ? O52_11 C51_11 C53_11 117.7 . . ? O51_11 C51_11 C53_11 118.1 . . ? C55_11 C52_11 C54_11 119.1 . . ? C55_11 C52_11 H52B_11 120.4 . . ? C54_11 C52_11 H52B_11 120.4 . . ? C54_11 C53_11 C57_11 119.9 . . ? C54_11 C53_11 C51_11 120.3 . . ? C57_11 C53_11 C51_11 119.8 . . ? C53_11 C54_11 C52_11 117.0 . . ? C53_11 C54_11 H54B_11 121.5 . . ? C52_11 C54_11 H54B_11 121.5 . . ? C56_11 C55_11 C52_11 122.6 . . ? C56_11 C55_11 H55B_11 118.7 . . ? C52_11 C55_11 H55B_11 118.7 . . ? C55_11 C56_11 C57_11 119.3 . . ? C55_11 C56_11 H56B_11 120.4 . . ? C57_11 C56_11 H56B_11 120.4 . . ? C56_11 C57_11 C53_11 121.9 . . ? C56_11 C57_11 H57B_11 119.0 . . ? C53_11 C57_11 H57B_11 119.0 . . ? C41_11 N41_11 O41_11 111.6 . . ? C41_11 N41_11 Mn2_11 130.3 . . ? O41_11 N41_11 Mn2_11 118.0 . . ? C31_11 N31_11 O31_11 112.8 . . ? C31_11 N31_11 Mn3_11 130.1 . . ? O31_11 N31_11 Mn3_11 116.8 . . ? C21_11 N21_11 O21_11 111.8 . . ? C21_11 N21_11 Mn4_11 130.5 . . ? O21_11 N21_11 Mn4_11 117.1 . . ? C11_11 N11_11 O11_11 111.7 . . ? C11_11 N11_11 Mn1_11 132.1 . . ? O11_11 N11_11 Mn1_11 115.7 . . ? C27_11 O23_11 Mn4_11 133.1 . . ? C41_11 O42_11 Mn3_11 111.9 . . ? C11_11 O12_11 Mn2_11 109.7 . . ? C34_11 C33_11 C32_11 119.6 . . ? C34_11 C33_11 H33B_11 120.2 . . ? C32_11 C33_11 H33B_11 120.2 . . ? C64_11 C65_11 C66_11 123.5 . . ? C64_11 C65_11 H65B_11 118.2 . . ? C66_11 C65_11 H65B_11 118.2 . . ? C31_11 O32_11 Mn4_11 111.9 . . ? C21_11 O22_11 Mn1_11 111.8 . . ? C47_11 O43_11 Mn2_11 131.0 . . ? C14_11 C15_11 C16_11 116.2 . . ? C14_11 C15_11 H15B_11 121.9 . . ? C16_11 C15_11 H15B_11 121.9 . . ? C37_11 O33_11 Mn3_11 132.2 . . ? O23_11 C27_11 C26_11 119.5 . . ? O23_11 C27_11 C22_11 122.9 . . ? C26_11 C27_11 C22_11 117.6 . . ? C17_11 O13_11 Mn1_11 131.4 . . ? O42_11 C41_11 N41_11 119.9 . . ? O42_11 C41_11 C42_11 119.0 . . ? N41_11 C41_11 C42_11 121.1 . . ? C47_11 C42_11 C43_11 120.2 . . ? C47_11 C42_11 C41_11 122.3 . . ? C43_11 C42_11 C41_11 117.4 . . ? N21_11 C21_11 O22_11 119.4 . . ? N21_11 C21_11 C22_11 122.5 . . ? O22_11 C21_11 C22_11 118.1 . . ? O12_11 C11_11 N11_11 122.2 . . ? O12_11 C11_11 C12_11 118.0 . . ? N11_11 C11_11 C12_11 119.7 . . ? O61_11 C61_11 O62_11 125.2 . . ? O61_11 C61_11 C62_11 118.9 . . ? O62_11 C61_11 C62_11 115.9 . . ? C14_11 C13_11 C12_11 120.7 . . ? C14_11 C13_11 H13B_11 119.6 . . ? C12_11 C13_11 H13B_11 119.6 . . ? C23_11 C22_11 C27_11 120.0 . . ? C23_11 C22_11 C21_11 118.6 . . ? C27_11 C22_11 C21_11 121.4 . . ? C37_11 C32_11 C31_11 126.0 . . ? C37_11 C32_11 C33_11 120.0 . . ? C31_11 C32_11 C33_11 113.9 . . ? C34_11 C35_11 C36_11 124.0 . . ? C34_11 C35_11 H35B_11 118.0 . . ? C36_11 C35_11 H35B_11 118.0 . . ? C17_11 C16_11 C15_11 121.7 . . ? C17_11 C16_11 H16B_11 119.1 . . ? C15_11 C16_11 H16B_11 119.1 . . ? C35_11 C34_11 C33_11 116.1 . . ? C35_11 C34_11 H34B_11 121.9 . . ? C33_11 C34_11 H34B_11 121.9 . . ? C65_11 C66_11 C67_11 119.2 . . ? C65_11 C66_11 H66B_11 120.4 . . ? C67_11 C66_11 H66B_11 120.4 . . ? C27_11 C26_11 C25_11 122.3 . . ? C27_11 C26_11 H26B_11 118.8 . . ? C25_11 C26_11 H26B_11 118.8 . . ? O32_11 C31_11 N31_11 119.1 . . ? O32_11 C31_11 C32_11 121.6 . . ? N31_11 C31_11 C32_11 119.2 . . ? C25_11 C24_11 C23_11 118.8 . . ? C25_11 C24_11 H24B_11 120.6 . . ? C23_11 C24_11 H24B_11 120.6 . . ? C15_11 C14_11 C13_11 121.0 . . ? C15_11 C14_11 H14B_11 119.5 . . ? C13_11 C14_11 H14B_11 119.5 . . ? O43_11 C47_11 C46_11 117.3 . . ? O43_11 C47_11 C42_11 124.1 . . ? C46_11 C47_11 C42_11 118.5 . . ? C17_11 C12_11 C13_11 118.6 . . ? C17_11 C12_11 C11_11 123.5 . . ? C13_11 C12_11 C11_11 117.9 . . ? C44_11 C43_11 C42_11 118.1 . . ? C44_11 C43_11 H43B_11 121.0 . . ? C42_11 C43_11 H43B_11 121.0 . . ? C22_11 C23_11 C24_11 119.9 . . ? C22_11 C23_11 H23B_11 120.0 . . ? C24_11 C23_11 H23B_11 120.0 . . ? C46_11 C45_11 C44_11 122.3 . . ? C46_11 C45_11 H45B_11 118.8 . . ? C44_11 C45_11 H45B_11 118.8 . . ? O33_11 C37_11 C36_11 118.0 . . ? O33_11 C37_11 C32_11 121.4 . . ? C36_11 C37_11 C32_11 120.6 . . ? C67_11 C62_11 C63_11 120.4 . . ? C67_11 C62_11 C61_11 119.8 . . ? C63_11 C62_11 C61_11 119.8 . . ? C45_11 C44_11 C43_11 119.0 . . ? C45_11 C44_11 H44B_11 120.5 . . ? C43_11 C44_11 H44B_11 120.5 . . ? C62_11 C63_11 C64_11 117.7 . . ? C62_11 C63_11 H63B_11 121.2 . . ? C64_11 C63_11 H63B_11 121.2 . . ? C37_11 C36_11 C35_11 119.5 . . ? C37_11 C36_11 H36B_11 120.3 . . ? C35_11 C36_11 H36B_11 120.3 . . ? C45_11 C46_11 C47_11 121.8 . . ? C45_11 C46_11 H46B_11 119.1 . . ? C47_11 C46_11 H46B_11 119.1 . . ? C16_11 C17_11 C12_11 121.6 . . ? C16_11 C17_11 O13_11 115.7 . . ? C12_11 C17_11 O13_11 122.7 . . ? C24_11 C25_11 C26_11 121.3 . . ? C24_11 C25_11 H25B_11 119.3 . . ? C26_11 C25_11 H25B_11 119.3 . . ? C65_11 C64_11 C63_11 118.7 . . ? C65_11 C64_11 H64B_11 120.7 . . ? C63_11 C64_11 H64B_11 120.7 . . ? C62_11 C67_11 C66_11 120.5 . . ? C62_11 C67_11 H67B_11 119.7 . . ? C66_11 C67_11 H67B_11 119.7 . . ? C3_1 N1_1 C7_1 111.2(4) . . ? C3_1 N1_1 C1_1 104.8(3) . . ? C7_1 N1_1 C1_1 111.6(4) . . ? C3_1 N1_1 C5_1 110.0(4) . . ? C7_1 N1_1 C5_1 110.2(4) . . ? C1_1 N1_1 C5_1 109.0(5) . . ? N1_1 C1_1 C2_1 113.2(4) . . ? N1_1 C1_1 H1A_1 108.9 . . ? C2_1 C1_1 H1A_1 108.9 . . ? N1_1 C1_1 H1B_1 108.9 . . ? C2_1 C1_1 H1B_1 108.9 . . ? H1A_1 C1_1 H1B_1 107.7 . . ? C1_1 C2_1 H2A_1 109.5 . . ? C1_1 C2_1 H2B_1 109.5 . . ? H2A_1 C2_1 H2B_1 109.5 . . ? C1_1 C2_1 H2C_1 109.5 . . ? H2A_1 C2_1 H2C_1 109.5 . . ? H2B_1 C2_1 H2C_1 109.5 . . ? N1_1 C3_1 C4_1 114.1(4) . . ? N1_1 C3_1 H3A_1 108.7 . . ? C4_1 C3_1 H3A_1 108.7 . . ? N1_1 C3_1 H3B_1 108.7 . . ? C4_1 C3_1 H3B_1 108.7 . . ? H3A_1 C3_1 H3B_1 107.6 . . ? C3_1 C4_1 H4A_1 109.5 . . ? C3_1 C4_1 H4B_1 109.5 . . ? H4A_1 C4_1 H4B_1 109.5 . . ? C3_1 C4_1 H4C_1 109.5 . . ? H4A_1 C4_1 H4C_1 109.5 . . ? H4B_1 C4_1 H4C_1 109.5 . . ? N1_1 C5_1 C6_1 116.9(4) . . ? N1_1 C5_1 H5A_1 108.1 . . ? C6_1 C5_1 H5A_1 108.1 . . ? N1_1 C5_1 H5F_1 108.1 . . ? C6_1 C5_1 H5F_1 108.1 . . ? H5A_1 C5_1 H5F_1 107.3 . . ? C5_1 C6_1 H6A_1 109.5 . . ? C5_1 C6_1 H6B_1 109.5 . . ? H6A_1 C6_1 H6B_1 109.5 . . ? C5_1 C6_1 H6C_1 109.5 . . ? H6A_1 C6_1 H6C_1 109.5 . . ? H6B_1 C6_1 H6C_1 109.5 . . ? N1_1 C7_1 C8_1 114.8(4) . . ? N1_1 C7_1 H7A_1 108.6 . . ? C8_1 C7_1 H7A_1 108.6 . . ? N1_1 C7_1 H7B_1 108.6 . . ? C8_1 C7_1 H7B_1 108.6 . . ? H7A_1 C7_1 H7B_1 107.5 . . ? C7_1 C8_1 H8A_1 109.5 . . ? C7_1 C8_1 H8B_1 109.5 . . ? H8A_1 C8_1 H8B_1 109.5 . . ? C7_1 C8_1 H8C_1 109.5 . . ? H8A_1 C8_1 H8C_1 109.5 . . ? H8B_1 C8_1 H8C_1 109.5 . . ? C5_2 N1_2 C3_2 112.0(10) . . ? C5_2 N1_2 C7_2 108.7(9) . . ? C3_2 N1_2 C7_2 106.4(9) . . ? C5_2 N1_2 C1_2 108.1(9) . . ? C3_2 N1_2 C1_2 111.3(11) . . ? C7_2 N1_2 C1_2 110.2(9) . . ? N1_2 C1_2 C2_2 117.4(8) . . ? N1_2 C1_2 H1C_2 107.9 . . ? C2_2 C1_2 H1C_2 107.9 . . ? N1_2 C1_2 H1D_2 107.9 . . ? C2_2 C1_2 H1D_2 107.9 . . ? H1C_2 C1_2 H1D_2 107.2 . . ? C1_2 C2_2 H2D_2 109.5 . . ? C1_2 C2_2 H2E_2 109.5 . . ? H2D_2 C2_2 H2E_2 109.5 . . ? C1_2 C2_2 H2F_2 109.5 . . ? H2D_2 C2_2 H2F_2 109.5 . . ? H2E_2 C2_2 H2F_2 109.5 . . ? N1_2 C3_2 C4_2 117.6(8) . . ? N1_2 C3_2 H3C_2 107.9 . . ? C4_2 C3_2 H3C_2 107.9 . . ? N1_2 C3_2 H3D_2 107.9 . . ? C4_2 C3_2 H3D_2 107.9 . . ? H3C_2 C3_2 H3D_2 107.2 . . ? C3_2 C4_2 H4D_2 109.5 . . ? C3_2 C4_2 H4E_2 109.5 . . ? H4D_2 C4_2 H4E_2 109.5 . . ? C3_2 C4_2 H4F_2 109.5 . . ? H4D_2 C4_2 H4F_2 109.5 . . ? H4E_2 C4_2 H4F_2 109.5 . . ? N1_2 C5_2 C6_2 118.8(8) . . ? N1_2 C5_2 H5B_2 107.6 . . ? C6_2 C5_2 H5B_2 107.6 . . ? N1_2 C5_2 H5C_2 107.6 . . ? C6_2 C5_2 H5C_2 107.6 . . ? H5B_2 C5_2 H5C_2 107.1 . . ? C5_2 C6_2 H6D_2 109.5 . . ? C5_2 C6_2 H6E_2 109.5 . . ? H6D_2 C6_2 H6E_2 109.5 . . ? C5_2 C6_2 H6F_2 109.5 . . ? H6D_2 C6_2 H6F_2 109.5 . . ? H6E_2 C6_2 H6F_2 109.5 . . ? N1_2 C7_2 C8_2 115.8(7) . . ? N1_2 C7_2 H7C_2 108.3 . . ? C8_2 C7_2 H7C_2 108.3 . . ? N1_2 C7_2 H7D_2 108.3 . . ? C8_2 C7_2 H7D_2 108.3 . . ? H7C_2 C7_2 H7D_2 107.4 . . ? C7_2 C8_2 H8D_2 109.5 . . ? C7_2 C8_2 H8E_2 109.5 . . ? H8D_2 C8_2 H8E_2 109.5 . . ? C7_2 C8_2 H8F_2 109.5 . . ? H8D_2 C8_2 H8F_2 109.5 . . ? H8E_2 C8_2 H8F_2 109.5 . . ? C3_3 N1_3 C7_3 107.1(8) . . ? C3_3 N1_3 C5_3 111.1(11) . . ? C7_3 N1_3 C5_3 113.6(12) . . ? C3_3 N1_3 C1_3 110.6(12) . . ? C7_3 N1_3 C1_3 108.4(13) . . ? C5_3 N1_3 C1_3 106.0(11) . . ? N1_3 C1_3 C2_3 116.8(9) . . ? N1_3 C1_3 H1E_3 108.1 . . ? C2_3 C1_3 H1E_3 108.1 . . ? N1_3 C1_3 H1F_3 108.1 . . ? C2_3 C1_3 H1F_3 108.1 . . ? H1E_3 C1_3 H1F_3 107.3 . . ? C1_3 C2_3 H2G_3 109.5 . . ? C1_3 C2_3 H2H_3 109.5 . . ? H2G_3 C2_3 H2H_3 109.5 . . ? C1_3 C2_3 H2I_3 109.5 . . ? H2G_3 C2_3 H2I_3 109.5 . . ? H2H_3 C2_3 H2I_3 109.5 . . ? N1_3 C3_3 C4_3 114.0(8) . . ? N1_3 C3_3 H3E_3 108.8 . . ? C4_3 C3_3 H3E_3 108.8 . . ? N1_3 C3_3 H3F_3 108.8 . . ? C4_3 C3_3 H3F_3 108.8 . . ? H3E_3 C3_3 H3F_3 107.7 . . ? C3_3 C4_3 H4G_3 109.5 . . ? C3_3 C4_3 H4H_3 109.5 . . ? H4G_3 C4_3 H4H_3 109.5 . . ? C3_3 C4_3 H4I_3 109.5 . . ? H4G_3 C4_3 H4I_3 109.5 . . ? H4H_3 C4_3 H4I_3 109.5 . . ? N1_3 C5_3 C6_3 116.5(10) . . ? N1_3 C5_3 H5D_3 108.2 . . ? C6_3 C5_3 H5D_3 108.2 . . ? N1_3 C5_3 H5E_3 108.2 . . ? C6_3 C5_3 H5E_3 108.2 . . ? H5D_3 C5_3 H5E_3 107.3 . . ? C5_3 C6_3 H6G_3 109.5 . . ? C5_3 C6_3 H6H_3 109.5 . . ? H6G_3 C6_3 H6H_3 109.5 . . ? C5_3 C6_3 H6I_3 109.5 . . ? H6G_3 C6_3 H6I_3 109.5 . . ? H6H_3 C6_3 H6I_3 109.5 . . ? N1_3 C7_3 C8_3 115.8(8) . . ? N1_3 C7_3 H7E_3 108.3 . . ? C8_3 C7_3 H7E_3 108.3 . . ? N1_3 C7_3 H7F_3 108.3 . . ? C8_3 C7_3 H7F_3 108.3 . . ? H7E_3 C7_3 H7F_3 107.4 . . ? C7_3 C8_3 H8G_3 109.5 . . ? C7_3 C8_3 H8H_3 109.5 . . ? H8G_3 C8_3 H8H_3 109.5 . . ? C7_3 C8_3 H8I_3 109.5 . . ? H8G_3 C8_3 H8I_3 109.5 . . ? H8H_3 C8_3 H8I_3 109.5 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 28.90 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 2.228 _refine_diff_density_min -0.819 _refine_diff_density_rms 0.107 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.139 0.750 327 100 '2(CH2Cl2) ' 2 0.500 0.135 0.750 275 75 2(CH2Cl2) 3 0.500 0.361 0.250 327 100 2(CH2Cl2) 4 0.000 0.365 0.250 275 75 2(CH2Cl2) 5 0.000 0.635 0.750 275 75 2(CH2Cl2) 6 0.500 0.639 0.750 327 100 2(CH2Cl2) 7 0.000 0.861 0.250 327 100 2(CH2Cl2) 8 0.500 0.865 0.250 275 75 2(CH2Cl2) _platon_squeeze_details ; ;