# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name _publ_author_address _publ_author_footnote 'Euan Brechin' ; ? # Address for author 1 ; ; ? # Footnote for author 1 ; 'Marco Evangelisti' ; ? # Address 2 ; ; ? # Footnote 2 ; 'Leigh F Jones' '' '' 'Alessandro Prescimone' '' '' _publ_contact_author_name 'Euan Brechin' _publ_contact_author_email EBRECHIN@STAFFMAIL.ED.AC.UK _publ_section_title ; 1D Chains from Mn6 Single-Molecule Magnet Building Blocks ; _publ_contact_author_address ; Department of Chemistry, Joseph Black Builing, West Mains Road, University of Edinburgh, Edinburgh, EH9 3JJ, UK. ; _publ_contact_author_phone '+44 131 650 4806' _publ_contact_letter ; ; _publ_requested_coeditor_name A.Prescimone@sms.ed.ac.uk # Attachment 'eb7197.cif' data_EB7197 _database_code_depnum_ccdc_archive 'CCDC 716265' _audit_creation_date 08-01-22 _audit_creation_method CRYSTALS_ver_12.85 _oxford_structure_analysis_title 'eb7197 in P2/n' _chemical_name_systematic ? _chemical_melting_point ? _chemical_formula_moiety 'C72 H90 Mn6 N6 O24, 2(C2 H6 O)' _chemical_compound_source 'Leigh Jones/Project Student, LFJ60D' _exptl_crystal_recrystallization_method ; Evaporation of EtOH solvent. ; _publ_section_abstract # Text of the abstract # (a) The Abstract must be self-contained and comprehensible # without the rest of the paper. This means no references # to atom names or to compound numbers; compounds must be # identified as the title compound, or by name or by some other # means such as derivatives of each other (e.g. "the # corresponding ketone"). # (b) The chemical formula of "the title compound" must be given. # (c) Any crystallographic molecular symmetry should be # mentioned, and also the presence of more than one molecule # in the asymmetric unit (i.e. anything other than Z'=1). ; ? ; _publ_section_related_literature # Not in version 2.3.1 ############################################################### # Essential references (e.g. to the origin of the material studied, related # structural studies, and to information supporting the reported structure) # should be cited in this section, with appropriate very brief explanatory # text, for example `The synthesis of the complex is described by Jones # (2001). The anhydrous complex has essentially the same coordination # geometry (Smith, 2003).' In addition, all references included in the # supplementary materials, but not elsewhere in the published article, # should be given here. The simple text `For related literature, see:...' # may be used, but further details should be provided in the Comment # section, which forms part of the supplementary material. ############################################################### ; ? ; _publ_section_comment # Text of the paper # Note that atoms are referenced as N2, not N(2) or N~2~ # If text containing () occur within (), the outer ones should be [] # Figures should be referenced as Fig. ; The structure forms a chain of Mn6 double triangles linked by the di-carboxylate ligand. ; _publ_section_acknowledgements # Acknowledgments ; ? ; _publ_section_figure_captions # Captions to figures - Start each caption on a new line after a blank line ; Fig. 1. The title compound with displacement ellipsoids drawn at the 50% probability level. H atoms are shown as spheres of arbitary radius. ; _publ_section_exptl_refinement # Some potentially useful phrases are donated by Bill Clegg: ; Data collection strategy optimised with COSMO. Oxford Crysosystems LT device. Friedel pairs were merged. The H atoms attached to carbon atoms were positioned geometrically. H atoms attached to O atoms were located in a difference Fourier map. The H atoms were initially refined with soft restraints on the bond lengths and angles to regularise their geometry (C---H in the range 0.93--0.98, O---H = 0.82\%A) and U~iso~(H) (in the range 1.2-1.5 times U~eq~ of the parent atom), after which the positions were not refined. The structure is severely disordered in the ethyl groups, particularly those of ethanol ligands. Disordered solvent is also present. The packing of the structure contains large voids, which facilitate the disorder. As a result, many restraints have been applied to these flexible groups on the periphary of the molecule. However, it should be noted that the core of the molecule is well behaved on refinement without restraints. Checkcif alerts: 220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.07 Ratio 222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.30 Ratio As noted above, the majority of the structure has acceptable adps. The #axes output from Crystals gives these C atoms as having the largest principal axes (values for all three axes are given below). C52 0.06154 0.09707 0.11421 C143 0.01730 0.03777 0.10442 C49 0.03154 0.05659 0.10022 All other atoms have maximum axis lengths of less than 0.1. 061_ALERT_3_B Tmax/Tmin Range Test RR' too Large ............. 0.61 Sadabs corrects for all systematic errors that lead to disparities in the intensities of symmetry-equivalent data. These may include absorption by the mount, crystal decay, changes in the volume of the crystal illuminated, etc. 220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.56 Ratio O141 has the largest adp of the O atoms in the structure. It is found in a molecule of ethanol ligand, where the C atoms attached are disordered. It is likely that the O too exhibits a large degree of thermal motion, but this has not been modelled as disorder. The principal axes of the adp are given below: O141 0.01411 0.02856 0.07307 411_ALERT_2_B Short Inter H...H Contact H1331 .. H121 .. 2.02 Ang. H121 is on the minor component (0.3%) of a disordered ethyl group. 420_ALERT_2_B D-H Without Acceptor O147 - H1472 ... ? There is unmodelled disordered solvent, assumed to be ethanol on the basis of the reagents, which may act as an acceptor. 919_ALERT_3_B # Reflections Likely Affected by the Beamstop .. 3 910_ALERT_3_C # Missing FCF Reflections Below Th(Min) ........ 4 911_ALERT_3_C # Missing FCF Refl Between THmin & STh/L= 0.600 9 912_ALERT_3_C # Missing FCF Reflections Above STh/L= 0.600 93 913_ALERT_3_C # Missing Very Strong Reflections in FCF ....... 3 The 200 reflection was omitted from refinement as examination of the Fo vs. Fc plot indicated that it may have been poorly measured. There were no other clear outliers, so no further reflections were omitted. #============================================================================== Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged) #============================================================================== Theta sin(th)/Lambda Complete Expected Measured Missing #------------------------------------------------------------------------------ 20.82 0.500 1.000 8885 8881 4 23.01 0.550 1.000 11841 11837 4 25.24 0.600 0.999 15377 15364 13 #----------------------------------------------------------- ACTA Min. Res. --- 26.39 0.625 0.994 17412 17306 106 097_ALERT_2_C Maximum (Positive) Residual Density ............ 2.01 e/A** 098_ALERT_2_C Minimum (Negative) Residual Density ............ -2.21 e/A** Noted, but no action taken. The areas of residual density do not correspond to any likely atom positions. Noted but no action taken. 128_ALERT_4_C Non-standard setting of Space group P2/c .... P2/n Noted but no action taken. 241_ALERT_2_C Check High Ueq as Compared to Neighbors for C115 Checked. The maximum axis of the adp is considerably larger than O114, but commensurate with C116, and with the disorder in other ethyl groups in the structure. 301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. Ehtyl groups, particularly those of ethanol solvent, show large levels of disorder. This is likely to be thermal motion as there is a large area around these groups, allowing for high degrees of motion. Data collection at a lower temperature may help to resolve this disorder, but has not been carried out. 341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 9 Noted but no action taken. 410_ALERT_2_C Short Intra H...H Contact H101 .. H151 .. 1.96 Ang. H151 is part of the minor occupancy component of a disodered ethyl group. 602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure ! 602_ALERT_4_C VERY LARGE Solvent Accessible VOID(S) in Structure ! The solvent region was treated by the van der Sluis and Spek method, accounting for 189 e/cell. This corresponds to approximately 2 molecules of ethanol per asymmetric unit and F(000), M, mu, D and the formulae have been calculated on this assumption. 720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 52 The two corresponding Mn3 triangles have been numbered with an off-set of 100 with respect to one another. The linking carboxylic acid group has been numbered 201-212, again to allow for clarity in seeing the role of the difference components of the network. 860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 96 Large numbers of restraints were required on the disordered ethyl groups. The restraints applied in Crystals are listed below: U(IJ)'S 0.0, 0.0010000 = O(141) TO C(148) U(IJ)'S 0.0, 0.0010000 = C(148) TO C(149) U(IJ)'S 0.0, 0.0010000 = O(44) TO C(45) U(IJ)'S 0.0, 0.0010000 = C(45) TO C(46) U(IJ)'S 0.0, 0.0010000 = C(42) TO C(43) U(IJ)'S 0.0, 0.01000 = O(47) TO C(53) U(IJ)'S 0.0, 0.01000 = O(47) TO C(48) U(IJ)'S 0.0, 0.010000 = C(51) TO C(52) U(IJ)'S 0.0, 0.01000 = O(44) TO C(51) U(IJ)'S 0.0, 0.001000 = O(144) TO C(145) U(IJ)'S 0.0, 0.001000 = C(145) TO C(146) U(IJ)'S 0.0, 0.01000 = C(53) TO C(54) U(IJ)'S 0.0, 0.01000 = C(48) TO C(49) U(IJ)'S 0.0, 0.010000 = C(42) TO C(50) U(IJ)'S 0.0, 0.010000 = C(15) TO C(55) U(IJ)'S 0.0, 0.001000 = C(115) TO C(116) ; # SQUEEZE RESULTS (APPEND TO CIF) 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 1 0.000 0.000 0.000 14.2 0.8 2 0.250 0.353 0.250 425.9 83.5 3 0.750 -0.047 0.250 43.6 6.7 4 0.500 0.000 0.500 14.3 1.0 5 0.750 -0.353 0.750 426.0 83.6 6 0.250 0.047 0.750 43.6 6.3 7 0.750 0.496 0.250 49.2 3.7 8 0.250 0.504 0.750 49.2 3.6 _platon_squeeze_details ; There are two principal voids. These are likely to contain EtOH. ; _publ_section_exptl_prep # Brief details or a reference. Include solvent if known ; ? ; # Hand-made tables can be put in the cif. The number of columns # is set in the loop header. # The contants of each column can either be a piece of text # without any spaces (eg a number) or other text enclosed in " " # Remove the leading # in the following example #geom_extra_table_head_A #; #Table 2. #Molecular parameters deviating most from MOGUL averages #; # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 #_geom_extra_tableA_col_4 # #Parameter "Observed Value" "MOGUL Value" "MOGUL e.s.d" #N5-C6-C4 129 124 "7 (\%)" #C3-O10-C2 105 109 "2 (\%)" #C6-O7 1.25 1.22 ".02 (\%A)" # # End of 'script/refcif-b.dat' #end of refcif _cell_length_a 22.1494(9) _cell_length_b 13.0217(5) _cell_length_c 29.4283(12) _cell_angle_alpha 90 _cell_angle_beta 90.515(3) _cell_angle_gamma 90 _cell_volume 8487.5(6) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 2/n 1 ' _symmetry_space_group_name_Hall '-P 2yac' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y,-z+1/2 x+1/2,-y,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 4 # Given Formula = C76 H102 Mn6 N6 O26 # Dc = 1.44 Fooo = 3624.00 Mu = 9.44 M = 1845.24 # Found Formula = C72 H90 Mn6 N6 O24 # Dc = 1.37 FOOO = 3624.00 Mu = 9.38 M = 1753.10 _chemical_formula_sum 'C76 H102 Mn6 N6 O26' _chemical_formula_weight 1845.24 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0 _cell_measurement_theta_max 0 _cell_measurement_temperature 150 _exptl_crystal_description block _exptl_crystal_colour black _exptl_crystal_size_min 0.21 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_max 0.38 _exptl_crystal_density_diffrn 1.44 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 3624 _exptl_absorpt_coefficient_mu 0.944 # Sheldrick geometric approximatio 0.70 0.82 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_absorpt_correction_T_min 0.43 _exptl_absorpt_correction_T_max 0.82 _diffrn_measurement_device 'Bruker SMART' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'SMART (Siemens, 1993)' _computing_cell_refinement 'SAINT (Siemens ,1995)' _computing_data_reduction 'SAINT (Siemens ,1995)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 17306 _reflns_number_total 17306 _diffrn_reflns_av_R_equivalents 0.083 # Number of reflections with Friedels Law is 17306 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 17397 _diffrn_reflns_theta_min 1.710 _diffrn_reflns_theta_max 26.393 _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.865 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 36 _reflns_limit_h_min -27 _reflns_limit_h_max 27 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min 0 _reflns_limit_l_max 36 _oxford_diffrn_Wilson_B_factor 0.96 _oxford_diffrn_Wilson_scale 73.67 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -2.21 _refine_diff_density_max 2.01 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 74379 _refine_ls_number_restraints 96 _refine_ls_number_parameters 1050 _oxford_refine_ls_R_factor_ref 0.1162 _refine_ls_wR_factor_ref 0.1741 _refine_ls_goodness_of_fit_ref 0.9661 _refine_ls_shift/su_max 0.000642 # The values computed from all data _oxford_reflns_number_all 17305 _refine_ls_R_factor_all 0.1162 _refine_ls_wR_factor_all 0.1741 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 11619 _refine_ls_R_factor_gt 0.0739 _refine_ls_wR_factor_gt 0.1528 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment noref # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method= Modified Sheldrick w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.00P] ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Siemens Industrial Automation, Inc (1993). SMART: Area-Detector Software Package; Madison, WI. Siemens Industrial Automation, Inc (1995). SAINT: Area-Detector Integration Software.; Madison, WI. Siemens Industrial Automation, Inc (1996). SADABS: Area-Detector Absorption Correction;: Madison, WI. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Mn1 Mn 0.94937(4) 1.13541(7) 0.38988(3) 0.0174 1.0000 Uani . . . . . . . Mn2 Mn 0.98897(4) 0.89812(7) 0.40461(3) 0.0161 1.0000 Uani . . . . . . . Mn3 Mn 0.93030(4) 1.02868(7) 0.48827(3) 0.0130 1.0000 Uani . . . . . . . O4 O 0.95247(16) 1.0189(3) 0.42737(12) 0.0142 1.0000 Uani . . . . . . . O5 O 0.95112(19) 1.2494(3) 0.35209(14) 0.0223 1.0000 Uani . . . . . . . C6 C 0.9330(2) 1.2487(5) 0.3090(2) 0.0189 1.0000 Uani . . . . . . . C7 C 0.9069(3) 1.3380(5) 0.2915(2) 0.0260 1.0000 Uani . . . . . . . C8 C 0.8891(3) 1.3451(6) 0.2468(2) 0.0335 1.0000 Uani . . . . . . . C9 C 0.8959(3) 1.2625(6) 0.2178(2) 0.0341 1.0000 Uani . . . . . . . C10 C 0.9215(3) 1.1742(6) 0.2345(2) 0.0312 1.0000 Uani . . . . . . . C11 C 0.9412(3) 1.1651(5) 0.2797(2) 0.0264 1.0000 Uani . . . . . . . C12 C 0.9710(3) 1.0701(5) 0.2943(2) 0.0214 1.0000 Uani . . . . . . . N13 N 0.9754(2) 1.0490(4) 0.33763(17) 0.0211 1.0000 Uani . . . . . . . O14 O 1.00826(19) 0.9616(3) 0.34852(14) 0.0239 1.0000 Uani . . . . . . . C15 C 0.9996(3) 1.0003(6) 0.2606(2) 0.0354 1.0000 Uani . U . . . . . C16 C 0.9567(6) 0.9131(10) 0.2460(4) 0.0394 0.583(11) Uani . . P 5 1 . . O17 O 1.02809(18) 0.7792(3) 0.38673(14) 0.0203 1.0000 Uani . . . . . . . C18 C 1.0101(2) 0.6836(5) 0.3968(2) 0.0172 1.0000 Uani . . . . . . . C19 C 1.0297(3) 0.6043(5) 0.3684(2) 0.0260 1.0000 Uani . . . . . . . C20 C 1.0101(3) 0.5040(5) 0.3749(2) 0.0301 1.0000 Uani . . . . . . . C21 C 0.9720(3) 0.4814(5) 0.4102(2) 0.0274 1.0000 Uani . . . . . . . C22 C 0.9554(3) 0.5566(4) 0.4397(2) 0.0212 1.0000 Uani . . . . . . . C23 C 0.9746(2) 0.6599(5) 0.43467(19) 0.0170 1.0000 Uani . . . . . . . C24 C 0.9617(2) 0.7346(4) 0.47082(19) 0.0153 1.0000 Uani . . . . . . . N25 N 0.9719(2) 0.8311(4) 0.46346(16) 0.0166 1.0000 Uani . . . . . . . O26 O 0.96885(17) 0.8972(3) 0.50039(13) 0.0171 1.0000 Uani . . . . . . . C27 C 0.9365(3) 0.6985(5) 0.5149(2) 0.0207 1.0000 Uani . . . . . . . C28 C 0.8676(3) 0.7087(6) 0.5137(3) 0.0361 1.0000 Uani . . . . . . . O29 O 0.92107(16) 1.0519(3) 0.55209(13) 0.0154 1.0000 Uani . . . . . . . C30 C 0.8706(2) 1.0985(4) 0.5669(2) 0.0153 1.0000 Uani . . . . . . . C31 C 0.8465(3) 1.0662(5) 0.6084(2) 0.0252 1.0000 Uani . . . . . . . C32 C 0.7942(3) 1.1077(5) 0.6254(2) 0.0260 1.0000 Uani . . . . . . . C33 C 0.7653(3) 1.1856(5) 0.6012(2) 0.0213 1.0000 Uani . . . . . . . C34 C 0.7896(3) 1.2224(5) 0.5616(2) 0.0229 1.0000 Uani . . . . . . . C35 C 0.8429(2) 1.1805(4) 0.54360(19) 0.0166 1.0000 Uani . . . . . . . C36 C 0.8680(2) 1.2268(4) 0.5019(2) 0.0161 1.0000 Uani . . . . . . . N37 N 0.9041(2) 1.1754(4) 0.47669(15) 0.0161 1.0000 Uani . . . . . . . O38 O 0.92967(18) 1.2220(3) 0.44053(13) 0.0184 1.0000 Uani . . . . . . . C39 C 0.8520(3) 1.3363(5) 0.4902(2) 0.0222 1.0000 Uani . . . . . . . C40 C 0.8714(3) 1.4127(5) 0.5263(2) 0.0274 1.0000 Uani . . . . . . . O41 O 0.85361(19) 1.1012(4) 0.37371(15) 0.0298 1.0000 Uani . . . . . . . C42 C 0.8059(3) 1.1743(7) 0.3639(3) 0.0477 1.0000 Uani . U . . . . . C43 C 0.7755(7) 1.1470(14) 0.3194(6) 0.0479 0.56(2) Uani . U P 4 2 . . O44 O 0.8978(2) 0.8459(4) 0.38054(16) 0.0340 1.0000 Uani . U . . . . . C45 C 0.8738(7) 0.7704(12) 0.3525(5) 0.0349 0.527(11) Uani . U P 3 1 . . C46 C 0.8281(6) 0.8102(11) 0.3190(5) 0.0357 0.527(11) Uani . U P 3 1 . . O47 O 1.0539(2) 1.1524(4) 0.39818(16) 0.0359 1.0000 Uani . U . . . . . C48 C 1.0909(8) 1.1811(15) 0.3595(7) 0.0508 0.527(15) Uani . U P 1 2 . . C49 C 1.1510(8) 1.2217(14) 0.3645(6) 0.0628 0.527(15) Uani . U P 1 2 . . C50 C 0.7541(10) 1.129(2) 0.3404(9) 0.0592 0.44(2) Uani . U P 4 1 . . C51 C 0.8849(10) 0.8164(19) 0.3352(8) 0.0672 0.473(11) Uani . U P 3 2 . . C52 C 0.8719(12) 0.716(2) 0.3281(9) 0.0909 0.473(11) Uani . U P 3 2 . . C53 C 1.0990(10) 1.219(2) 0.3778(8) 0.0613 0.473(15) Uani . U P 1 1 . . C54 C 1.1053(10) 1.203(2) 0.3261(8) 0.0763 0.473(15) Uani . U P 1 1 . . C55 C 1.0669(10) 1.0441(17) 0.2510(7) 0.0524 0.417(11) Uani . U P 5 2 . . Mn101 Mn 0.42974(4) 0.62764(8) 0.39196(3) 0.0192 1.0000 Uani . . . . . . . Mn102 Mn 0.55639(4) 0.50389(8) 0.40349(3) 0.0187 1.0000 Uani . . . . . . . Mn103 Mn 0.49835(4) 0.62247(7) 0.49010(3) 0.0158 1.0000 Uani . . . . . . . O104 O 0.49707(16) 0.5914(3) 0.42822(13) 0.0175 1.0000 Uani . . . . . . . O105 O 0.36405(18) 0.6541(4) 0.35220(14) 0.0258 1.0000 Uani . . . . . . . C106 C 0.3714(3) 0.6915(5) 0.31015(19) 0.0211 1.0000 Uani . . . . . . . C107 C 0.3265(3) 0.7565(6) 0.2918(2) 0.0276 1.0000 Uani . . . . . . . C108 C 0.3331(3) 0.8024(6) 0.2499(2) 0.0319 1.0000 Uani . . . . . . . C109 C 0.3836(3) 0.7834(6) 0.2243(2) 0.0326 1.0000 Uani . . . . . . . C110 C 0.4264(3) 0.7153(6) 0.2401(2) 0.0347 1.0000 Uani . . . . . . . C111 C 0.4206(3) 0.6671(5) 0.2826(2) 0.0256 1.0000 Uani . . . . . . . C112 C 0.4646(3) 0.5880(6) 0.2963(2) 0.0302 1.0000 Uani . . . . . . . N113 N 0.4735(2) 0.5675(4) 0.33900(18) 0.0265 1.0000 Uani . . . . . . . O114 O 0.51152(19) 0.4874(4) 0.34859(15) 0.0277 1.0000 Uani . . . . . . . C115 C 0.4950(4) 0.5206(8) 0.2611(3) 0.0604 1.0000 Uani . U . . . . . C116 C 0.4536(4) 0.4205(8) 0.2533(3) 0.0611 1.0000 Uani . U . . . . . O117 O 0.61720(17) 0.4174(3) 0.38264(14) 0.0218 1.0000 Uani . . . . . . . C118 C 0.6751(3) 0.4439(5) 0.3880(2) 0.0234 1.0000 Uani . . . . . . . C119 C 0.7149(3) 0.4212(6) 0.3522(2) 0.0312 1.0000 Uani . . . . . . . C120 C 0.7746(3) 0.4492(7) 0.3556(2) 0.0390 1.0000 Uani . . . . . . . C121 C 0.7972(3) 0.4981(6) 0.3933(2) 0.0334 1.0000 Uani . . . . . . . C122 C 0.7596(3) 0.5176(6) 0.4288(2) 0.0293 1.0000 Uani . . . . . . . C123 C 0.6981(3) 0.4907(5) 0.4276(2) 0.0217 1.0000 Uani . . . . . . . C124 C 0.6606(3) 0.5104(5) 0.4673(2) 0.0198 1.0000 Uani . . . . . . . N125 N 0.6023(2) 0.5183(4) 0.46156(17) 0.0183 1.0000 Uani . . . . . . . O126 O 0.56675(16) 0.5287(3) 0.50004(13) 0.0185 1.0000 Uani . . . . . . . C127 C 0.6896(3) 0.5193(6) 0.5135(2) 0.0280 1.0000 Uani . . . . . . . C128 C 0.6975(3) 0.6303(6) 0.5285(3) 0.0350 1.0000 Uani . . . . . . . O129 O 0.48843(17) 0.6344(3) 0.55400(13) 0.0190 1.0000 Uani . . . . . . . C130 C 0.4775(3) 0.7271(5) 0.5719(2) 0.0193 1.0000 Uani . . . . . . . C131 C 0.5056(3) 0.7539(5) 0.6129(2) 0.0223 1.0000 Uani . . . . . . . C132 C 0.4956(3) 0.8467(6) 0.6318(2) 0.0318 1.0000 Uani . . . . . . . C133 C 0.4579(3) 0.9171(5) 0.6120(2) 0.0339 1.0000 Uani . . . . . . . C134 C 0.4292(3) 0.8915(5) 0.5714(2) 0.0270 1.0000 Uani . . . . . . . C135 C 0.4379(3) 0.7974(5) 0.5507(2) 0.0227 1.0000 Uani . . . . . . . C136 C 0.4030(3) 0.7727(5) 0.5088(2) 0.0197 1.0000 Uani . . . . . . . N137 N 0.4229(2) 0.7028(4) 0.48145(16) 0.0165 1.0000 Uani . . . . . . . O138 O 0.38713(17) 0.6778(3) 0.44418(14) 0.0207 1.0000 Uani . . . . . . . C139 C 0.3442(3) 0.8273(5) 0.5002(2) 0.0259 1.0000 Uani . . . . . . . C140 C 0.2979(3) 0.8025(6) 0.5371(2) 0.0295 1.0000 Uani . . . . . . . O141 O 0.4704(2) 0.7831(4) 0.38123(18) 0.0386 1.0000 Uani . U . . . . . C142 C 0.4314(5) 0.8803(9) 0.3944(4) 0.0404 0.690(13) Uani . . P 2 2 . . C143 C 0.4175(6) 0.9361(10) 0.3520(5) 0.0532 0.690(13) Uani . . P 2 2 . . O144 O 0.6042(2) 0.6420(5) 0.37609(18) 0.0507 1.0000 Uani . U . . . . . C145 C 0.6215(4) 0.6572(7) 0.3304(3) 0.0535 1.0000 Uani . U . . . . . C146 C 0.6773(4) 0.7188(8) 0.3291(3) 0.0558 1.0000 Uani . U . . . . . O147 O 0.3967(2) 0.4648(4) 0.40061(15) 0.0312 1.0000 Uani . . . . . . . C148 C 0.4554(10) 0.868(2) 0.3579(9) 0.0385 0.310(13) Uani . U P 2 1 . . C149 C 0.4140(12) 0.923(2) 0.3861(11) 0.0387 0.310(13) Uani . U P 2 1 . . C201 C 0.7405(2) 0.9241(4) 0.4843(2) 0.0177 1.0000 Uani . . . . . . . C202 C 0.6896(2) 0.8855(4) 0.4613(2) 0.0171 1.0000 Uani . . . . . . . C203 C 0.6382(2) 0.8610(4) 0.4862(2) 0.0183 1.0000 Uani . . . . . . . C204 C 0.6359(3) 0.8790(5) 0.5321(2) 0.0257 1.0000 Uani . . . . . . . C205 C 0.6857(3) 0.9208(5) 0.5545(2) 0.0278 1.0000 Uani . . . . . . . C206 C 0.7379(3) 0.9414(5) 0.5305(2) 0.0260 1.0000 Uani . . . . . . . C207 C 0.7981(3) 0.9457(5) 0.4598(2) 0.0212 1.0000 Uani . . . . . . . O208 O 0.84258(17) 0.9700(3) 0.48442(15) 0.0248 1.0000 Uani . . . . . . . O209 O 0.79915(18) 0.9390(4) 0.41733(15) 0.0273 1.0000 Uani . . . . . . . C210 C 0.5860(3) 0.8075(5) 0.4630(2) 0.0208 1.0000 Uani . . . . . . . O211 O 0.55338(18) 0.7546(3) 0.48890(15) 0.0252 1.0000 Uani . . . . . . . O212 O 0.57883(18) 0.8179(3) 0.42085(15) 0.0271 1.0000 Uani . . . . . . . H1071 H 0.2920 0.7684 0.3083 0.0330 1.0000 Uiso . . . . . . . H1081 H 0.3036 0.8478 0.2395 0.0397 1.0000 Uiso . . . . . . . H1091 H 0.3891 0.8171 0.1965 0.0389 1.0000 Uiso . . . . . . . H1101 H 0.4600 0.6998 0.2221 0.0409 1.0000 Uiso . . . . . . . H1191 H 0.7008 0.3860 0.3265 0.0370 1.0000 Uiso . . . . . . . H1201 H 0.8001 0.4331 0.3319 0.0478 1.0000 Uiso . . . . . . . H1211 H 0.8376 0.5173 0.3951 0.0400 1.0000 Uiso . . . . . . . H1221 H 0.7751 0.5491 0.4547 0.0358 1.0000 Uiso . . . . . . . H1311 H 0.5316 0.7071 0.6272 0.0260 1.0000 Uiso . . . . . . . H1321 H 0.5152 0.8632 0.6590 0.0397 1.0000 Uiso . . . . . . . H1331 H 0.4511 0.9793 0.6257 0.0408 1.0000 Uiso . . . . . . . H1341 H 0.4036 0.9377 0.5580 0.0329 1.0000 Uiso . . . . . . . H71 H 0.9012 1.3926 0.3103 0.0315 1.0000 Uiso . . . . . . . H81 H 0.8727 1.4047 0.2363 0.0399 1.0000 Uiso . . . . . . . H91 H 0.8836 1.2673 0.1876 0.0418 1.0000 Uiso . . . . . . . H101 H 0.9259 1.1196 0.2150 0.0369 1.0000 Uiso . . . . . . . H532 H 1.1384 1.2066 0.3906 0.0970 0.473(15) Uiso . . P 1 1 . . H531 H 1.0880 1.2906 0.3805 0.0969 0.473(15) Uiso . . P 1 1 . . H191 H 1.0551 0.6177 0.3452 0.0309 1.0000 Uiso . . . . . . . H201 H 1.0220 0.4517 0.3554 0.0348 1.0000 Uiso . . . . . . . H211 H 0.9575 0.4136 0.4138 0.0327 1.0000 Uiso . . . . . . . H511 H 0.9200 0.8388 0.3163 0.0721 0.473(11) Uiso . . P 3 2 . . H512 H 0.8508 0.8623 0.3242 0.0720 0.473(11) Uiso . . P 3 2 . . H1511 H 0.8668 1.0141 0.6246 0.0311 1.0000 Uiso . . . . . . . H321 H 0.7784 1.0832 0.6525 0.0297 1.0000 Uiso . . . . . . . H331 H 0.7288 1.2128 0.6115 0.0279 1.0000 Uiso . . . . . . . H341 H 0.7704 1.2757 0.5458 0.0260 1.0000 Uiso . . . . . . . H2021 H 0.6908 0.8767 0.4303 0.0197 1.0000 Uiso . . . . . . . H2041 H 0.6018 0.8622 0.5490 0.0300 1.0000 Uiso . . . . . . . H2051 H 0.6838 0.9342 0.5852 0.0339 1.0000 Uiso . . . . . . . H2061 H 0.7717 0.9656 0.5453 0.0319 1.0000 Uiso . . . . . . . H391 H 0.8696 1.3534 0.4607 0.0259 1.0000 Uiso . . . . . . . H392 H 0.8086 1.3396 0.4866 0.0257 1.0000 Uiso . . . . . . . H1403 H 0.2598 0.8362 0.5307 0.0459 1.0000 Uiso . . . . . . . H1401 H 0.3124 0.8252 0.5670 0.0458 1.0000 Uiso . . . . . . . H1402 H 0.2906 0.7290 0.5389 0.0462 1.0000 Uiso . . . . . . . H272 H 0.9530 0.7387 0.5400 0.0282 1.0000 Uiso . . . . . . . H271 H 0.9471 0.6270 0.5198 0.0281 1.0000 Uiso . . . . . . . H1272 H 0.7294 0.4875 0.5129 0.0372 1.0000 Uiso . . . . . . . H1271 H 0.6649 0.4841 0.5354 0.0368 1.0000 Uiso . . . . . . . H1392 H 0.3514 0.9009 0.5001 0.0300 1.0000 Uiso . . . . . . . H1391 H 0.3277 0.8059 0.4712 0.0298 1.0000 Uiso . . . . . . . H282 H 0.8509 0.6780 0.5411 0.0550 1.0000 Uiso . . . . . . . H283 H 0.8562 0.7805 0.5133 0.0550 1.0000 Uiso . . . . . . . H281 H 0.8507 0.6750 0.4875 0.0550 1.0000 Uiso . . . . . . . H1282 H 0.7172 0.6325 0.5579 0.0530 1.0000 Uiso . . . . . . . H1283 H 0.7216 0.6675 0.5068 0.0530 1.0000 Uiso . . . . . . . H1281 H 0.6588 0.6626 0.5311 0.0531 1.0000 Uiso . . . . . . . H401 H 0.8557 1.4795 0.5181 0.0410 1.0000 Uiso . . . . . . . H402 H 0.9146 1.4159 0.5278 0.0411 1.0000 Uiso . . . . . . . H403 H 0.8553 1.3938 0.5549 0.0405 1.0000 Uiso . . . . . . . H1151 H 0.5350 0.4991 0.2715 0.0741 1.0000 Uiso . . . . . . . H1152 H 0.4996 0.5571 0.2330 0.0740 1.0000 Uiso . . . . . . . H1451 H 0.6280 0.5893 0.3161 0.0982 1.0000 Uiso . . . . . . . H1452 H 0.5898 0.6931 0.3135 0.0983 1.0000 Uiso . . . . . . . H542 H 1.1320 1.2519 0.3128 0.1220 0.473(15) Uiso . . P 1 1 . . H543 H 1.1214 1.1339 0.3195 0.1220 0.473(15) Uiso . . P 1 1 . . H541 H 1.0660 1.2073 0.3111 0.1221 0.473(15) Uiso . . P 1 1 . . H1461 H 0.6960 0.7095 0.3000 0.1241 1.0000 Uiso . . . . . . . H1463 H 0.7034 0.6943 0.3542 0.1241 1.0000 Uiso . . . . . . . H1462 H 0.6655 0.7920 0.3342 0.1238 1.0000 Uiso . . . . . . . H462 H 0.8205 0.7589 0.2964 0.0911 0.527(11) Uiso . . P 3 1 . . H461 H 0.8432 0.8730 0.3052 0.0909 0.527(11) Uiso . . P 3 1 . . H463 H 0.7918 0.8249 0.3363 0.0911 0.527(11) Uiso . . P 3 1 . . H451 H 0.9088 0.7437 0.3333 0.0719 0.527(11) Uiso . . P 3 1 . . H452 H 0.8577 0.7156 0.3697 0.0721 0.527(11) Uiso . . P 3 1 . . H482 H 1.0676 1.2357 0.3451 0.0971 0.527(15) Uiso . . P 1 2 . . H481 H 1.0934 1.1223 0.3410 0.0970 0.527(15) Uiso . . P 1 2 . . H161 H 0.9758 0.8715 0.2247 0.0690 0.583(11) Uiso . . P 5 1 . . H163 H 0.9460 0.8747 0.2721 0.0689 0.583(11) Uiso . . P 5 1 . . H162 H 0.9211 0.9444 0.2328 0.0689 0.583(11) Uiso . . P 5 1 . . H2111 H 1.0854 1.0071 0.2261 0.0860 0.417(11) Uiso . . P 5 2 . . H2113 H 1.0927 1.0347 0.2777 0.0860 0.417(11) Uiso . . P 5 2 . . H2112 H 1.0660 1.1156 0.2437 0.0860 0.417(11) Uiso . . P 5 2 . . H221 H 0.9307 0.5389 0.4636 0.0280 1.0000 Uiso . . . . . . . H311 H 0.4032 0.9886 0.3724 0.0740 0.310(13) Uiso . . P 2 1 . . H312 H 0.4310 0.9346 0.4154 0.0739 0.310(13) Uiso . . P 2 1 . . H313 H 0.3772 0.8836 0.3891 0.0740 0.310(13) Uiso . . P 2 1 . . H121 H 0.4908 0.9114 0.3522 0.0440 0.310(13) Uiso . . P 2 1 . . H122 H 0.4365 0.8520 0.3289 0.0440 0.310(13) Uiso . . P 2 1 . . H493 H 1.1705 1.2203 0.3351 0.1219 0.527(15) Uiso . . P 1 2 . . H492 H 1.1482 1.2938 0.3736 0.1220 0.527(15) Uiso . . P 1 2 . . H491 H 1.1741 1.1853 0.3864 0.1220 0.527(15) Uiso . . P 1 2 . . H1421 H 0.4537 0.9246 0.4147 0.0449 0.690(13) Uiso . . P 2 2 . . H1422 H 0.3943 0.8594 0.4089 0.0451 0.690(13) Uiso . . P 2 2 . . H1161 H 0.4744 0.3709 0.2333 0.0942 1.0000 Uiso . . . . . . . H1162 H 0.4448 0.3846 0.2823 0.0938 1.0000 Uiso . . . . . . . H1163 H 0.4149 0.4369 0.2391 0.0940 1.0000 Uiso . . . . . . . H1433 H 0.3974 1.0005 0.3585 0.0739 0.690(13) Uiso . . P 2 2 . . H1432 H 0.4537 0.9515 0.3354 0.0741 0.690(13) Uiso . . P 2 2 . . H1431 H 0.3910 0.8967 0.3327 0.0741 0.690(13) Uiso . . P 2 2 . . H523 H 0.8845 0.6867 0.2970 0.0910 0.473(11) Uiso . . P 3 2 . . H522 H 0.8924 0.6672 0.3497 0.0911 0.473(11) Uiso . . P 3 2 . . H521 H 0.8285 0.6963 0.3297 0.0910 0.473(11) Uiso . . P 3 2 . . H441 H 0.8693 0.8787 0.3914 0.0450 1.0000 Uiso . . . . . . . H1441 H 0.6011 0.6942 0.3915 0.0540 1.0000 Uiso . . . . . . . H1472 H 0.3737 0.4279 0.3848 0.0491 1.0000 Uiso . . . . . . . H1411 H 0.4991 0.7980 0.3974 0.0590 1.0000 Uiso . . . . . . . H1471 H 0.4088 0.4129 0.4132 0.0492 1.0000 Uiso . . . . . . . H433 H 0.7428 1.1951 0.3147 0.1129 0.56(2) Uiso . . P 4 2 . . H432 H 0.8031 1.1472 0.2965 0.1129 0.56(2) Uiso . . P 4 2 . . H431 H 0.7575 1.0797 0.3237 0.1128 0.56(2) Uiso . . P 4 2 . . H503 H 0.7198 1.1770 0.3377 0.1130 0.44(2) Uiso . . P 4 1 . . H501 H 0.7624 1.1023 0.3111 0.1129 0.44(2) Uiso . . P 4 1 . . H502 H 0.7369 1.0700 0.3584 0.1130 0.44(2) Uiso . . P 4 1 . . H421 H 0.7842 1.1899 0.3914 0.0509 1.0000 Uiso . . . . . . . H422 H 0.8232 1.2379 0.3530 0.0510 1.0000 Uiso . . . . . . . H411 H 0.8319 1.0729 0.3915 0.0459 1.0000 Uiso . . . . . . . H471 H 1.0774 1.1296 0.4173 0.0511 1.0000 Uiso . . . . . . . H153 H 1.0359 0.9719 0.2738 0.0420 0.584(11) Uiso . . P 5 1 . . H154 H 1.0093 1.0411 0.2339 0.0417 0.584(11) Uiso . . P 5 1 . . H152 H 1.0011 0.9314 0.2722 0.0420 0.416(11) Uiso . . P 5 2 . . H151 H 0.9762 1.0019 0.2325 0.0420 0.416(11) Uiso . . P 5 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 Mn1 0.0225(4) 0.0152(4) 0.0144(4) 0.0023(4) 0.0009(3) -0.0001(4) Mn2 0.0193(4) 0.0158(4) 0.0132(4) 0.0013(4) 0.0008(3) -0.0001(4) Mn3 0.0121(4) 0.0147(4) 0.0120(4) 0.0000(4) -0.0009(3) -0.0015(3) O4 0.0151(18) 0.017(2) 0.0106(19) -0.0006(16) 0.0027(15) -0.0004(16) O5 0.029(2) 0.017(2) 0.021(2) 0.0031(19) 0.0004(18) -0.0033(19) C6 0.014(3) 0.024(3) 0.019(3) 0.006(3) 0.002(2) -0.003(2) C7 0.022(3) 0.026(3) 0.030(4) 0.005(3) -0.002(3) -0.002(3) C8 0.028(3) 0.037(4) 0.035(4) 0.015(3) -0.008(3) 0.001(3) C9 0.039(4) 0.040(4) 0.023(4) 0.007(3) -0.012(3) 0.004(4) C10 0.035(4) 0.039(4) 0.020(3) 0.004(3) -0.001(3) 0.002(3) C11 0.025(3) 0.028(3) 0.026(3) 0.004(3) 0.009(3) 0.001(3) C12 0.025(3) 0.020(3) 0.020(3) 0.002(3) 0.006(2) -0.006(3) N13 0.021(2) 0.019(3) 0.023(3) 0.003(2) 0.005(2) 0.004(2) O14 0.031(2) 0.021(2) 0.020(2) 0.0065(19) 0.0054(18) 0.009(2) C15 0.045(4) 0.042(4) 0.019(3) 0.003(3) 0.007(3) 0.007(4) C16 0.051(8) 0.031(7) 0.037(7) -0.011(6) -0.002(6) 0.002(6) O17 0.022(2) 0.017(2) 0.021(2) 0.0016(18) 0.0037(17) 0.0003(18) C18 0.016(3) 0.017(3) 0.018(3) 0.004(2) -0.008(2) 0.000(2) C19 0.037(4) 0.023(3) 0.018(3) -0.003(3) 0.000(3) 0.003(3) C20 0.044(4) 0.019(3) 0.027(4) -0.005(3) 0.002(3) 0.000(3) C21 0.031(3) 0.015(3) 0.036(4) -0.006(3) -0.002(3) -0.003(3) C22 0.024(3) 0.013(3) 0.026(3) 0.001(3) -0.002(3) -0.003(3) C23 0.015(3) 0.020(3) 0.016(3) -0.004(2) -0.001(2) -0.003(2) C24 0.014(3) 0.014(3) 0.017(3) 0.002(2) -0.002(2) -0.001(2) N25 0.011(2) 0.026(3) 0.013(2) -0.005(2) -0.0014(18) -0.005(2) O26 0.0171(19) 0.016(2) 0.018(2) 0.0011(17) -0.0020(16) -0.0033(17) C27 0.022(3) 0.020(3) 0.019(3) 0.000(3) -0.003(2) -0.005(3) C28 0.026(3) 0.038(4) 0.045(5) 0.006(4) 0.008(3) -0.004(3) O29 0.0121(18) 0.017(2) 0.017(2) -0.0031(17) 0.0011(15) -0.0003(16) C30 0.012(2) 0.010(3) 0.023(3) -0.008(2) -0.002(2) -0.007(2) C31 0.017(3) 0.032(4) 0.026(3) -0.003(3) 0.000(3) -0.002(3) C32 0.025(3) 0.036(4) 0.016(3) -0.006(3) 0.005(2) -0.004(3) C33 0.017(3) 0.028(3) 0.019(3) -0.010(3) 0.002(2) 0.003(3) C34 0.022(3) 0.019(3) 0.028(3) -0.004(3) -0.001(3) 0.000(3) C35 0.019(3) 0.013(3) 0.018(3) -0.002(2) 0.001(2) -0.003(2) C36 0.014(3) 0.015(3) 0.019(3) -0.002(2) -0.002(2) -0.005(2) N37 0.014(2) 0.025(3) 0.009(2) 0.004(2) -0.0054(18) -0.002(2) O38 0.024(2) 0.017(2) 0.014(2) 0.0015(17) 0.0044(17) -0.0013(18) C39 0.020(3) 0.027(3) 0.020(3) 0.005(3) 0.004(2) 0.008(3) C40 0.035(4) 0.016(3) 0.032(4) 0.001(3) -0.001(3) -0.001(3) O41 0.026(2) 0.034(3) 0.030(3) 0.009(2) 0.0001(19) -0.001(2) C42 0.030(3) 0.062(5) 0.051(5) 0.013(4) 0.005(3) 0.012(4) C43 0.030(4) 0.063(5) 0.051(5) 0.013(4) 0.005(3) 0.012(4) O44 0.031(2) 0.038(3) 0.033(2) -0.016(2) -0.0122(19) 0.002(2) C45 0.032(2) 0.039(3) 0.034(3) -0.016(2) -0.012(2) 0.002(2) C46 0.033(3) 0.040(3) 0.034(3) -0.016(2) -0.013(2) 0.002(2) O47 0.029(2) 0.048(3) 0.031(3) -0.002(2) 0.003(2) -0.004(2) C48 0.051(7) 0.051(7) 0.050(7) -0.007(6) 0.021(6) -0.015(6) C49 0.062(9) 0.059(9) 0.068(9) -0.013(8) 0.015(8) -0.029(7) C50 0.032(8) 0.080(9) 0.065(9) 0.021(9) -0.003(7) 0.006(8) C51 0.067(8) 0.074(8) 0.061(8) -0.011(8) -0.022(7) -0.009(8) C52 0.098(11) 0.092(11) 0.083(11) -0.009(10) -0.022(10) -0.008(10) C53 0.053(7) 0.078(8) 0.053(8) -0.008(7) 0.002(7) -0.012(7) C54 0.068(10) 0.095(11) 0.066(10) 0.004(10) 0.002(9) -0.005(9) C55 0.059(8) 0.057(9) 0.042(8) -0.001(7) 0.010(7) 0.009(8) Mn101 0.0142(4) 0.0270(5) 0.0162(4) 0.0005(4) -0.0047(3) 0.0008(4) Mn102 0.0152(4) 0.0245(5) 0.0163(5) -0.0015(4) -0.0043(3) 0.0001(4) Mn103 0.0134(4) 0.0188(5) 0.0150(4) 0.0005(4) -0.0042(3) -0.0020(4) O104 0.0135(18) 0.019(2) 0.020(2) -0.0029(18) -0.0064(16) 0.0009(17) O105 0.018(2) 0.042(3) 0.017(2) 0.006(2) -0.0053(17) 0.000(2) C106 0.022(3) 0.029(3) 0.012(3) -0.001(3) -0.011(2) -0.005(3) C107 0.020(3) 0.038(4) 0.025(3) 0.002(3) -0.007(3) 0.008(3) C108 0.029(3) 0.035(4) 0.031(4) 0.005(3) -0.008(3) 0.006(3) C109 0.035(4) 0.045(4) 0.017(3) 0.007(3) -0.011(3) -0.007(3) C110 0.024(3) 0.057(5) 0.024(4) 0.004(4) -0.003(3) 0.002(3) C111 0.019(3) 0.039(4) 0.019(3) 0.003(3) -0.003(2) 0.001(3) C112 0.020(3) 0.053(5) 0.017(3) 0.001(3) -0.005(2) 0.006(3) N113 0.019(2) 0.037(3) 0.023(3) 0.003(3) -0.008(2) 0.003(2) O114 0.025(2) 0.034(3) 0.024(2) -0.002(2) -0.0081(19) 0.012(2) C115 0.045(3) 0.083(5) 0.054(4) -0.019(4) -0.003(3) 0.016(4) C116 0.045(3) 0.083(5) 0.055(4) -0.019(4) -0.003(3) 0.015(4) O117 0.0139(19) 0.022(2) 0.029(2) -0.003(2) -0.0009(17) 0.0009(18) C118 0.016(3) 0.023(3) 0.031(4) 0.007(3) -0.004(3) 0.006(3) C119 0.024(3) 0.040(4) 0.029(4) 0.004(3) -0.001(3) 0.002(3) C120 0.020(3) 0.064(6) 0.034(4) 0.005(4) 0.006(3) 0.004(4) C121 0.014(3) 0.048(4) 0.038(4) 0.004(4) -0.005(3) 0.001(3) C122 0.021(3) 0.038(4) 0.028(4) 0.004(3) -0.001(3) -0.001(3) C123 0.014(3) 0.024(3) 0.027(3) 0.005(3) 0.000(2) -0.001(3) C124 0.020(3) 0.019(3) 0.021(3) 0.001(3) -0.002(2) 0.000(3) N125 0.014(2) 0.019(3) 0.022(3) 0.004(2) -0.003(2) 0.000(2) O126 0.0092(18) 0.027(2) 0.020(2) 0.0003(19) -0.0032(16) -0.0019(17) C127 0.014(3) 0.040(4) 0.030(4) 0.004(3) -0.009(3) -0.006(3) C128 0.037(4) 0.029(4) 0.039(4) 0.001(3) -0.004(3) -0.005(3) O129 0.0161(19) 0.024(2) 0.017(2) -0.0029(19) -0.0052(16) -0.0011(18) C130 0.017(3) 0.016(3) 0.025(3) 0.003(3) 0.003(2) -0.003(2) C131 0.024(3) 0.029(3) 0.014(3) 0.002(3) -0.007(2) -0.003(3) C132 0.032(3) 0.043(4) 0.021(3) -0.007(3) -0.010(3) -0.008(3) C133 0.044(4) 0.024(4) 0.033(4) -0.012(3) -0.003(3) -0.005(3) C134 0.024(3) 0.021(3) 0.036(4) 0.001(3) -0.002(3) 0.000(3) C135 0.017(3) 0.024(3) 0.026(3) 0.001(3) 0.001(3) -0.005(3) C136 0.018(3) 0.015(3) 0.026(3) 0.008(3) -0.002(2) -0.002(2) N137 0.014(2) 0.018(2) 0.018(2) 0.003(2) -0.0033(19) 0.001(2) O138 0.0150(19) 0.026(2) 0.021(2) -0.0011(19) -0.0080(17) -0.0022(18) C139 0.024(3) 0.026(3) 0.027(3) 0.003(3) -0.010(3) 0.002(3) C140 0.017(3) 0.039(4) 0.032(4) -0.001(3) -0.001(3) -0.001(3) O141 0.028(2) 0.038(3) 0.050(3) 0.015(3) -0.022(2) -0.010(2) C142 0.032(6) 0.035(6) 0.054(8) 0.027(6) -0.001(5) 0.001(5) C143 0.059(8) 0.038(7) 0.061(9) 0.003(6) -0.042(7) -0.007(6) O144 0.047(2) 0.065(3) 0.040(2) 0.007(2) 0.008(2) -0.008(2) C145 0.050(2) 0.068(3) 0.043(2) 0.006(2) 0.008(2) -0.009(2) C146 0.053(3) 0.070(3) 0.045(3) 0.006(3) 0.008(2) -0.009(2) O147 0.031(2) 0.032(3) 0.030(3) 0.001(2) -0.006(2) -0.014(2) C148 0.028(3) 0.037(3) 0.050(3) 0.015(3) -0.022(2) -0.010(2) C149 0.028(3) 0.037(3) 0.050(3) 0.015(3) -0.021(3) -0.009(3) C201 0.014(3) 0.014(3) 0.025(3) 0.002(3) -0.002(2) -0.001(2) C202 0.015(3) 0.015(3) 0.022(3) 0.001(2) -0.003(2) 0.000(2) C203 0.016(3) 0.011(3) 0.028(3) -0.004(3) -0.002(2) 0.001(2) C204 0.019(3) 0.026(3) 0.032(4) -0.006(3) 0.004(3) -0.006(3) C205 0.030(3) 0.031(4) 0.023(3) -0.003(3) -0.003(3) -0.004(3) C206 0.020(3) 0.025(3) 0.033(4) -0.002(3) -0.006(3) -0.012(3) C207 0.016(3) 0.018(3) 0.029(3) 0.004(3) -0.003(2) 0.001(2) O208 0.0141(19) 0.030(2) 0.031(2) -0.004(2) -0.0057(18) -0.0059(19) O209 0.018(2) 0.037(3) 0.026(2) 0.002(2) 0.0013(18) -0.009(2) C210 0.013(3) 0.021(3) 0.028(3) -0.004(3) -0.004(2) -0.001(2) O211 0.015(2) 0.029(2) 0.031(2) -0.003(2) -0.0023(18) -0.0082(19) O212 0.021(2) 0.029(3) 0.032(3) 0.005(2) -0.0073(19) -0.008(2) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.12827(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 . Mn3 . 3.2428(12) yes Mn1 . O4 . 1.877(4) yes Mn1 . O5 . 1.855(4) yes Mn1 . N13 . 1.995(5) yes Mn1 . O38 . 1.922(4) yes Mn1 . O41 . 2.215(4) yes Mn1 . O47 . 2.336(5) yes Mn2 . O29 2_776 2.444(4) yes Mn2 . Mn3 . 3.2707(12) yes Mn2 . O4 . 1.893(4) yes Mn2 . O14 . 1.898(4) yes Mn2 . O17 . 1.854(4) yes Mn2 . N25 . 1.979(5) yes Mn2 . O44 . 2.241(4) yes Mn3 . O26 2_776 2.453(4) yes Mn3 . O4 . 1.867(4) yes Mn3 . O26 . 1.944(4) yes Mn3 . O29 . 1.915(4) yes Mn3 . N37 . 2.025(5) yes Mn3 . O208 . 2.090(4) yes O5 . C6 . 1.325(7) yes C6 . C7 . 1.396(9) yes C6 . C11 . 1.402(9) yes C7 . C8 . 1.371(9) yes C7 . H71 . 0.911 no C8 . C9 . 1.383(10) yes C8 . H81 . 0.910 no C9 . C10 . 1.373(10) yes C9 . H91 . 0.930 no C10 . C11 . 1.401(9) yes C10 . H101 . 0.920 no C11 . C12 . 1.465(9) yes C12 . N13 . 1.308(8) yes C12 . C15 . 1.491(9) yes N13 . O14 . 1.386(6) yes C15 . C16 . 1.541(14) yes C15 . H153 . 0.963 no C15 . H154 . 0.975 no C15 . C55 . 1.62(2) yes C15 . H152 . 0.960 no C15 . H151 . 0.972 no C16 . H161 . 0.932 no C16 . H163 . 0.948 no C16 . H162 . 0.966 no O17 . C18 . 1.340(7) yes C18 . C19 . 1.398(8) yes C18 . C23 . 1.405(8) yes C19 . C20 . 1.390(9) yes C19 . H191 . 0.908 no C20 . C21 . 1.377(9) yes C20 . H201 . 0.931 no C21 . C22 . 1.361(9) yes C21 . H211 . 0.946 no C22 . C23 . 1.420(8) yes C22 . H221 . 0.925 no C23 . C24 . 1.471(8) yes C24 . N25 . 1.296(7) yes C24 . C27 . 1.492(8) yes N25 . O26 . 1.388(6) yes C27 . C28 . 1.532(8) yes C27 . H272 . 0.974 no C27 . H271 . 0.970 no C28 . H282 . 0.975 no C28 . H283 . 0.969 no C28 . H281 . 0.961 no O29 . C30 . 1.348(6) yes C30 . C31 . 1.402(8) yes C30 . C35 . 1.406(8) yes C31 . C32 . 1.377(8) yes C31 . H1511 . 0.941 no C32 . C33 . 1.391(9) yes C32 . H321 . 0.930 no C33 . C34 . 1.375(9) yes C33 . H331 . 0.935 no C34 . C35 . 1.409(8) yes C34 . H341 . 0.935 no C35 . C36 . 1.481(8) yes C36 . N37 . 1.283(7) yes C36 . C39 . 1.507(8) yes N37 . O38 . 1.354(6) yes C39 . C40 . 1.514(9) yes C39 . H391 . 0.981 no C39 . H392 . 0.968 no C40 . H401 . 0.966 no C40 . H402 . 0.958 no C40 . H403 . 0.951 no O41 . C42 . 1.449(9) yes O41 . H411 . 0.804 no C42 . C50 . 1.46(2) yes C42 . H421 . 0.966 no C42 . H422 . 0.969 no C42 . C43 . 1.510(18) yes C42 . H421 . 0.966 no C42 . H422 . 0.969 no C43 . H433 . 0.967 no C43 . H432 . 0.913 no C43 . H431 . 0.972 no O44 . C45 . 1.386(15) yes O44 . H441 . 0.828 no O44 . C51 . 1.41(2) yes O44 . H441 . 0.828 no C45 . C46 . 1.499(19) yes C45 . H451 . 1.024 no C45 . H452 . 0.947 no C46 . H462 . 0.956 no C46 . H461 . 0.973 no C46 . H463 . 0.976 no O47 . C53 . 1.45(2) yes O47 . H471 . 0.818 no O47 . C48 . 1.458(18) yes O47 . H471 . 0.818 no C48 . C49 . 1.44(3) yes C48 . H482 . 0.974 no C48 . H481 . 0.941 no C49 . H493 . 0.969 no C49 . H492 . 0.978 no C49 . H491 . 0.946 no C50 . H503 . 0.989 no C50 . H501 . 0.947 no C50 . H502 . 1.005 no C51 . C52 . 1.36(3) yes C51 . H511 . 1.005 no C51 . H512 . 1.015 no C52 . H523 . 1.029 no C52 . H522 . 1.000 no C52 . H521 . 0.996 no C53 . C54 . 1.54(3) yes C53 . H532 . 0.960 no C53 . H531 . 0.972 no C54 . H542 . 0.958 no C54 . H543 . 0.983 no C54 . H541 . 0.975 no C55 . H2111 . 0.971 no C55 . H2113 . 0.975 no C55 . H2112 . 0.956 no Mn101 . Mn102 . 3.2503(12) yes Mn101 . Mn103 . 3.2521(12) yes Mn101 . O104 . 1.886(4) yes Mn101 . O105 . 1.890(4) yes Mn101 . N113 . 2.002(6) yes Mn101 . O138 . 1.925(4) yes Mn101 . O141 . 2.240(5) yes Mn101 . O147 . 2.258(5) yes Mn102 . O129 2_666 2.412(4) yes Mn102 . Mn103 . 3.2545(13) yes Mn102 . O104 . 1.890(4) yes Mn102 . O114 . 1.901(4) yes Mn102 . O117 . 1.864(4) yes Mn102 . N125 . 1.989(5) yes Mn102 . O144 . 2.242(6) yes Mn103 . O126 2_666 2.459(4) yes Mn103 . O104 . 1.865(4) yes Mn103 . O126 . 1.966(4) yes Mn103 . O129 . 1.902(4) yes Mn103 . N137 . 1.986(5) yes Mn103 . O211 . 2.109(4) yes O105 . C106 . 1.341(7) yes C106 . C107 . 1.411(8) yes C106 . C111 . 1.401(9) yes C107 . C108 . 1.378(9) yes C107 . H1071 . 0.923 no C108 . C109 . 1.376(10) yes C108 . H1081 . 0.931 no C109 . C110 . 1.377(10) yes C109 . H1091 . 0.938 no C110 . C111 . 1.407(9) yes C110 . H1101 . 0.939 no C111 . C112 . 1.472(9) yes C112 . N113 . 1.298(8) yes C112 . C115 . 1.519(11) yes N113 . O114 . 1.368(7) yes C115 . C116 . 1.611(14) yes C115 . H1151 . 0.974 no C115 . H1152 . 0.960 no C116 . H1161 . 0.990 no C116 . H1162 . 0.995 no C116 . H1163 . 0.973 no O117 . C118 . 1.336(7) yes C118 . C119 . 1.413(9) yes C118 . C123 . 1.405(9) yes C119 . C120 . 1.375(9) yes C119 . H1191 . 0.935 no C120 . C121 . 1.370(10) yes C120 . H1201 . 0.925 no C121 . C122 . 1.366(9) yes C121 . H1211 . 0.930 no C122 . C123 . 1.406(8) yes C122 . H1221 . 0.928 no C123 . C124 . 1.462(8) yes C124 . N125 . 1.305(7) yes C124 . C127 . 1.506(8) yes N125 . O126 . 1.392(6) yes C127 . C128 . 1.520(10) yes C127 . H1272 . 0.975 no C127 . H1271 . 0.965 no C128 . H1282 . 0.966 no C128 . H1283 . 0.965 no C128 . H1281 . 0.960 no O129 . C130 . 1.339(7) yes C130 . C131 . 1.400(8) yes C130 . C135 . 1.409(8) yes C131 . C132 . 1.349(9) yes C131 . H1311 . 0.935 no C132 . C133 . 1.367(10) yes C132 . H1321 . 0.933 no C133 . C134 . 1.388(9) yes C133 . H1331 . 0.917 no C134 . C135 . 1.383(9) yes C134 . H1341 . 0.915 no C135 . C136 . 1.485(8) yes C136 . N137 . 1.296(8) yes C136 . C139 . 1.502(8) yes N137 . O138 . 1.386(6) yes C139 . C140 . 1.534(9) yes C139 . H1392 . 0.972 no C139 . H1391 . 0.966 no C140 . H1403 . 0.969 no C140 . H1401 . 0.980 no C140 . H1402 . 0.972 no O141 . C148 . 1.35(2) yes O141 . H1411 . 0.814 no O141 . C142 . 1.584(14) yes O141 . H1411 . 0.814 no C142 . C143 . 1.474(18) yes C142 . H1421 . 0.963 no C142 . H1422 . 0.968 no C143 . H1433 . 0.969 no C143 . H1432 . 0.965 no C143 . H1431 . 0.962 no O144 . C145 . 1.415(9) yes O144 . H1441 . 0.820 no C145 . C146 . 1.474(12) yes C145 . H1451 . 0.991 no C145 . H1452 . 0.976 no C146 . H1461 . 0.964 no C146 . H1463 . 0.985 no C146 . H1462 . 1.001 no O147 . H1472 . 0.840 no O147 . H1471 . 0.815 no C148 . C149 . 1.43(4) yes C148 . H121 . 0.979 no C148 . H122 . 0.973 no C149 . H311 . 0.969 no C149 . H312 . 0.950 no C149 . H313 . 0.970 no C201 . C202 . 1.402(7) yes C201 . C206 . 1.380(9) yes C201 . C207 . 1.497(8) yes C202 . C203 . 1.398(8) yes C202 . H2021 . 0.920 no C203 . C204 . 1.370(8) yes C203 . C210 . 1.508(7) yes C204 . C205 . 1.392(8) yes C204 . H2041 . 0.933 no C205 . C206 . 1.385(9) yes C205 . H2051 . 0.924 no C206 . H2061 . 0.919 no C207 . O208 . 1.259(7) yes C207 . O209 . 1.253(7) yes C210 . O211 . 1.259(7) yes C210 . O212 . 1.257(7) yes loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Mn3 . Mn1 . O4 . 29.89(12) yes Mn3 . Mn1 . O5 . 151.85(14) yes O4 . Mn1 . O5 . 176.60(18) yes Mn3 . Mn1 . N13 . 119.16(15) yes O4 . Mn1 . N13 . 89.29(19) yes O5 . Mn1 . N13 . 89.0(2) yes Mn3 . Mn1 . O38 . 61.76(12) yes O4 . Mn1 . O38 . 91.48(17) yes O5 . Mn1 . O38 . 90.09(18) yes N13 . Mn1 . O38 . 176.23(19) yes Mn3 . Mn1 . O41 . 88.48(12) yes O4 . Mn1 . O41 . 89.63(16) yes O5 . Mn1 . O41 . 93.29(18) yes N13 . Mn1 . O41 . 90.19(19) yes O38 . Mn1 . O41 . 93.50(17) yes Mn3 . Mn1 . O47 . 94.83(12) yes O4 . Mn1 . O47 . 89.09(17) yes O5 . Mn1 . O47 . 87.75(18) yes N13 . Mn1 . O47 . 80.87(19) yes O38 . Mn1 . O47 . 95.45(17) yes O41 . Mn1 . O47 . 170.99(18) yes O29 2_776 Mn2 . Mn3 . 78.28(9) yes O29 2_776 Mn2 . O4 . 86.75(14) yes Mn3 . Mn2 . O4 . 29.33(11) yes O29 2_776 Mn2 . O14 . 98.54(16) yes Mn3 . Mn2 . O14 . 121.47(13) yes O4 . Mn2 . O14 . 92.63(17) yes O29 2_776 Mn2 . O17 . 89.40(16) yes Mn3 . Mn2 . O17 . 146.93(13) yes O4 . Mn2 . O17 . 175.38(17) yes O14 . Mn2 . O17 . 90.45(18) yes O29 2_776 Mn2 . N25 . 79.78(16) yes Mn3 . Mn2 . N25 . 59.33(15) yes O4 . Mn2 . N25 . 88.33(18) yes O14 . Mn2 . N25 . 178.03(19) yes O17 . Mn2 . N25 . 88.49(19) yes O29 2_776 Mn2 . O44 . 166.99(16) yes Mn3 . Mn2 . O44 . 91.87(12) yes O4 . Mn2 . O44 . 88.70(17) yes O14 . Mn2 . O44 . 93.83(19) yes O17 . Mn2 . O44 . 94.52(18) yes N25 . Mn2 . O44 . 87.91(18) yes O26 2_776 Mn3 . Mn1 . 80.05(9) yes O26 2_776 Mn3 . Mn2 . 86.52(10) yes Mn1 . Mn3 . Mn2 . 59.66(3) yes O26 2_776 Mn3 . O4 . 84.86(15) yes Mn1 . Mn3 . O4 . 30.07(12) yes Mn2 . Mn3 . O4 . 29.79(12) yes O26 2_776 Mn3 . O26 . 85.61(15) yes Mn1 . Mn3 . O26 . 118.73(12) yes Mn2 . Mn3 . O26 . 60.25(12) yes O4 . Mn3 . O26 . 89.84(17) yes O26 2_776 Mn3 . O29 . 84.81(14) yes Mn1 . Mn3 . O29 . 145.47(12) yes Mn2 . Mn3 . O29 . 150.10(12) yes O4 . Mn3 . O29 . 169.60(16) yes O26 . Mn3 . O29 . 90.56(16) yes O26 2_776 Mn3 . N37 . 84.89(16) yes Mn1 . Mn3 . N37 . 58.98(13) yes Mn2 . Mn3 . N37 . 118.62(14) yes O4 . Mn3 . N37 . 88.87(18) yes O26 . Mn3 . N37 . 170.49(17) yes O26 2_776 Mn3 . O208 . 174.92(16) yes Mn1 . Mn3 . O208 . 103.69(13) yes Mn2 . Mn3 . O208 . 98.32(13) yes O4 . Mn3 . O208 . 100.10(17) yes O26 . Mn3 . O208 . 95.43(17) yes O29 . Mn3 . N37 . 89.03(18) yes O29 . Mn3 . O208 . 90.20(17) yes N37 . Mn3 . O208 . 94.07(18) yes Mn2 . O4 . Mn1 . 118.49(19) yes Mn2 . O4 . Mn3 . 120.9(2) yes Mn1 . O4 . Mn3 . 120.0(2) yes Mn1 . O5 . C6 . 124.1(4) yes O5 . C6 . C7 . 118.0(6) yes O5 . C6 . C11 . 123.6(6) yes C7 . C6 . C11 . 118.3(6) yes C6 . C7 . C8 . 121.7(7) yes C6 . C7 . H71 . 118.9 no C8 . C7 . H71 . 119.4 no C7 . C8 . C9 . 120.6(6) yes C7 . C8 . H81 . 119.6 no C9 . C8 . H81 . 119.9 no C8 . C9 . C10 . 118.5(6) yes C8 . C9 . H91 . 120.5 no C10 . C9 . H91 . 121.1 no C9 . C10 . C11 . 122.4(7) yes C9 . C10 . H101 . 117.9 no C11 . C10 . H101 . 119.7 no C6 . C11 . C10 . 118.6(6) yes C6 . C11 . C12 . 122.4(6) yes C10 . C11 . C12 . 119.0(6) yes C11 . C12 . N13 . 119.5(6) yes C11 . C12 . C15 . 120.9(6) yes N13 . C12 . C15 . 119.4(6) yes Mn1 . N13 . C12 . 127.9(4) yes Mn1 . N13 . O14 . 116.1(4) yes C12 . N13 . O14 . 115.6(5) yes N13 . O14 . Mn2 . 115.9(3) yes C12 . C15 . C16 . 111.7(7) yes C12 . C15 . H153 . 108.9 no C16 . C15 . H153 . 110.0 no C12 . C15 . H154 . 107.5 no C16 . C15 . H154 . 108.4 no H153 . C15 . H154 . 110.3 no C12 . C15 . C55 . 107.3(9) yes C12 . C15 . H152 . 110.3 no C55 . C15 . H152 . 111.2 no C12 . C15 . H151 . 108.9 no C55 . C15 . H151 . 109.2 no H152 . C15 . H151 . 109.9 no C15 . C16 . H161 . 109.5 no C15 . C16 . H163 . 108.6 no H161 . C16 . H163 . 110.9 no C15 . C16 . H162 . 107.5 no H161 . C16 . H162 . 110.5 no H163 . C16 . H162 . 109.8 no Mn2 . O17 . C18 . 125.0(4) yes O17 . C18 . C19 . 117.4(5) yes O17 . C18 . C23 . 123.2(5) yes C19 . C18 . C23 . 119.3(6) yes C18 . C19 . C20 . 120.9(6) yes C18 . C19 . H191 . 120.4 no C20 . C19 . H191 . 118.7 no C19 . C20 . C21 . 119.9(6) yes C19 . C20 . H201 . 120.9 no C21 . C20 . H201 . 119.3 no C20 . C21 . C22 . 119.9(6) yes C20 . C21 . H211 . 119.6 no C22 . C21 . H211 . 120.4 no C21 . C22 . C23 . 122.2(6) yes C21 . C22 . H221 . 118.1 no C23 . C22 . H221 . 119.7 no C22 . C23 . C18 . 117.5(5) yes C22 . C23 . C24 . 119.4(5) yes C18 . C23 . C24 . 122.9(5) yes C23 . C24 . N25 . 119.0(5) yes C23 . C24 . C27 . 119.8(5) yes N25 . C24 . C27 . 121.2(5) yes Mn2 . N25 . C24 . 127.5(4) yes Mn2 . N25 . O26 . 115.0(3) yes C24 . N25 . O26 . 117.4(5) yes N25 . O26 . Mn3 2_776 107.5(3) yes N25 . O26 . Mn3 . 115.2(3) yes Mn3 2_776 O26 . Mn3 . 94.39(15) yes C24 . C27 . C28 . 109.5(5) yes C24 . C27 . H272 . 110.6 no C28 . C27 . H272 . 109.7 no C24 . C27 . H271 . 110.0 no C28 . C27 . H271 . 108.9 no H272 . C27 . H271 . 108.2 no C27 . C28 . H282 . 109.5 no C27 . C28 . H283 . 110.1 no H282 . C28 . H283 . 107.8 no C27 . C28 . H281 . 111.0 no H282 . C28 . H281 . 109.2 no H283 . C28 . H281 . 109.3 no Mn2 2_776 O29 . Mn3 . 117.36(17) yes Mn2 2_776 O29 . C30 . 112.8(3) yes Mn3 . O29 . C30 . 118.9(3) yes O29 . C30 . C31 . 118.0(5) yes O29 . C30 . C35 . 122.9(5) yes C31 . C30 . C35 . 119.0(5) yes C30 . C31 . C32 . 121.7(6) yes C30 . C31 . H1511 . 118.3 no C32 . C31 . H1511 . 120.0 no C31 . C32 . C33 . 119.0(6) yes C31 . C32 . H321 . 120.0 no C33 . C32 . H321 . 121.0 no C32 . C33 . C34 . 120.4(5) yes C32 . C33 . H331 . 120.3 no C34 . C33 . H331 . 119.3 no C33 . C34 . C35 . 121.3(6) yes C33 . C34 . H341 . 120.1 no C35 . C34 . H341 . 118.6 no C34 . C35 . C30 . 118.3(5) yes C34 . C35 . C36 . 118.4(5) yes C30 . C35 . C36 . 123.2(5) yes C35 . C36 . N37 . 120.4(5) yes C35 . C36 . C39 . 119.0(5) yes N37 . C36 . C39 . 120.6(5) yes Mn3 . N37 . C36 . 125.1(4) yes Mn3 . N37 . O38 . 115.7(3) yes C36 . N37 . O38 . 119.1(5) yes N37 . O38 . Mn1 . 116.5(3) yes C36 . C39 . C40 . 113.5(5) yes C36 . C39 . H391 . 108.8 no C40 . C39 . H391 . 111.0 no C36 . C39 . H392 . 107.4 no C40 . C39 . H392 . 108.8 no H391 . C39 . H392 . 107.1 no C39 . C40 . H401 . 108.6 no C39 . C40 . H402 . 109.8 no H401 . C40 . H402 . 109.3 no C39 . C40 . H403 . 110.1 no H401 . C40 . H403 . 108.4 no H402 . C40 . H403 . 110.5 no Mn1 . O41 . C42 . 127.3(5) yes Mn1 . O41 . H411 . 122.0 no C42 . O41 . H411 . 89.5 no O41 . C42 . C50 . 113.2(12) yes O41 . C42 . H421 . 109.8 no C50 . C42 . H421 . 95.0 no O41 . C42 . H422 . 109.7 no C50 . C42 . H422 . 120.2 no H421 . C42 . H422 . 107.4 no O41 . C42 . C43 . 109.7(9) yes O41 . C42 . H421 . 109.8 no C43 . C42 . H421 . 123.7 no O41 . C42 . H422 . 109.7 no C43 . C42 . H422 . 95.0 no H421 . C42 . H422 . 107.4 no C42 . C43 . H433 . 107.5 no C42 . C43 . H432 . 110.1 no H433 . C43 . H432 . 113.3 no C42 . C43 . H431 . 106.2 no H433 . C43 . H431 . 107.1 no H432 . C43 . H431 . 112.2 no Mn2 . O44 . C45 . 138.0(7) yes Mn2 . O44 . H441 . 114.0 no C45 . O44 . H441 . 107.9 no Mn2 . O44 . C51 . 123.6(11) yes Mn2 . O44 . H441 . 114.0 no C51 . O44 . H441 . 110.9 no O44 . C45 . C46 . 113.6(12) yes O44 . C45 . H451 . 106.4 no C46 . C45 . H451 . 105.3 no O44 . C45 . H452 . 111.1 no C46 . C45 . H452 . 110.9 no H451 . C45 . H452 . 109.3 no C45 . C46 . H462 . 109.2 no C45 . C46 . H461 . 109.5 no H462 . C46 . H461 . 111.0 no C45 . C46 . H463 . 106.2 no H462 . C46 . H463 . 111.0 no H461 . C46 . H463 . 109.9 no Mn1 . O47 . C53 . 134.2(10) yes Mn1 . O47 . H471 . 131.4 no C53 . O47 . H471 . 93.6 no Mn1 . O47 . C48 . 120.5(8) yes Mn1 . O47 . H471 . 131.4 no C48 . O47 . H471 . 105.6 no O47 . C48 . C49 . 122.8(17) yes O47 . C48 . H482 . 103.1 no C49 . C48 . H482 . 105.3 no O47 . C48 . H481 . 106.2 no C49 . C48 . H481 . 107.4 no H482 . C48 . H481 . 112.1 no C48 . C49 . H493 . 108.7 no C48 . C49 . H492 . 108.6 no H493 . C49 . H492 . 107.1 no C48 . C49 . H491 . 112.3 no H493 . C49 . H491 . 110.8 no H492 . C49 . H491 . 109.2 no C42 . C50 . H503 . 112.2 no C42 . C50 . H501 . 114.8 no H503 . C50 . H501 . 108.1 no C42 . C50 . H502 . 111.1 no H503 . C50 . H502 . 103.5 no H501 . C50 . H502 . 106.5 no O44 . C51 . C52 . 117(2) yes O44 . C51 . H511 . 107.1 no C52 . C51 . H511 . 111.0 no O44 . C51 . H512 . 106.6 no C52 . C51 . H512 . 111.4 no H511 . C51 . H512 . 103.2 no C51 . C52 . H523 . 115.5 no C51 . C52 . H522 . 114.7 no H523 . C52 . H522 . 102.0 no C51 . C52 . H521 . 116.0 no H523 . C52 . H521 . 102.7 no H522 . C52 . H521 . 104.0 no O47 . C53 . C54 . 113.3(18) yes O47 . C53 . H532 . 111.5 no C54 . C53 . H532 . 105.8 no O47 . C53 . H531 . 111.4 no C54 . C53 . H531 . 103.8 no H532 . C53 . H531 . 110.8 no C53 . C54 . H542 . 111.9 no C53 . C54 . H543 . 110.8 no H542 . C54 . H543 . 107.7 no C53 . C54 . H541 . 110.5 no H542 . C54 . H541 . 108.9 no H543 . C54 . H541 . 106.8 no C15 . C55 . H2111 . 110.4 no C15 . C55 . H2113 . 110.3 no H2111 . C55 . H2113 . 107.4 no C15 . C55 . H2112 . 111.4 no H2111 . C55 . H2112 . 108.8 no H2113 . C55 . H2112 . 108.4 no Mn102 . Mn101 . Mn103 . 60.07(3) yes Mn102 . Mn101 . O104 . 30.63(12) yes Mn103 . Mn101 . O104 . 29.72(12) yes Mn102 . Mn101 . O105 . 144.47(14) yes Mn103 . Mn101 . O105 . 154.72(14) yes O104 . Mn101 . O105 . 174.92(19) yes Mn102 . Mn101 . N113 . 57.58(14) yes Mn103 . Mn101 . N113 . 117.22(14) yes O104 . Mn101 . N113 . 87.51(18) yes O105 . Mn101 . N113 . 88.00(19) yes Mn102 . Mn101 . O138 . 120.91(12) yes Mn103 . Mn101 . O138 . 61.74(11) yes O104 . Mn101 . O138 . 91.37(17) yes O105 . Mn101 . O138 . 92.99(18) yes N113 . Mn101 . O138 . 176.8(2) yes Mn102 . Mn101 . O141 . 96.60(12) yes Mn103 . Mn101 . O141 . 87.62(12) yes O104 . Mn101 . O141 . 89.35(17) yes O105 . Mn101 . O141 . 93.23(18) yes N113 . Mn101 . O141 . 92.6(2) yes Mn102 . Mn101 . O147 . 78.62(12) yes Mn103 . Mn101 . O147 . 91.69(12) yes O104 . Mn101 . O147 . 87.50(17) yes O105 . Mn101 . O147 . 89.60(18) yes N113 . Mn101 . O147 . 83.1(2) yes O138 . Mn101 . O141 . 90.4(2) yes O138 . Mn101 . O147 . 93.85(18) yes O141 . Mn101 . O147 . 174.80(18) yes O129 2_666 Mn102 . Mn101 . 93.76(10) yes O129 2_666 Mn102 . Mn103 . 77.33(10) yes Mn101 . Mn102 . Mn103 . 59.99(3) yes O129 2_666 Mn102 . O104 . 87.70(16) yes Mn101 . Mn102 . O104 . 30.56(11) yes Mn103 . Mn102 . O104 . 29.71(11) yes O129 2_666 Mn102 . O114 . 98.16(17) yes Mn101 . Mn102 . O114 . 61.52(13) yes Mn103 . Mn102 . O114 . 120.78(13) yes O104 . Mn102 . O114 . 92.02(17) yes O129 2_666 Mn102 . O117 . 91.25(17) yes Mn101 . Mn102 . O117 . 152.97(13) yes Mn103 . Mn102 . O117 . 146.75(13) yes O104 . Mn102 . O117 . 176.45(18) yes O114 . Mn102 . O117 . 91.48(18) yes O129 2_666 Mn102 . N125 . 80.47(17) yes Mn101 . Mn102 . N125 . 118.48(15) yes Mn103 . Mn102 . N125 . 59.00(14) yes O104 . Mn102 . N125 . 87.94(18) yes O114 . Mn102 . N125 . 178.6(2) yes O129 2_666 Mn102 . O144 . 169.74(17) yes Mn101 . Mn102 . O144 . 88.56(15) yes Mn103 . Mn102 . O144 . 95.30(15) yes O104 . Mn102 . O144 . 89.3(2) yes O114 . Mn102 . O144 . 91.7(2) yes O117 . Mn102 . N125 . 88.54(19) yes O117 . Mn102 . O144 . 91.2(2) yes N125 . Mn102 . O144 . 89.6(2) yes O126 2_666 Mn103 . Mn101 . 81.46(9) yes O126 2_666 Mn103 . Mn102 . 87.07(10) yes Mn101 . Mn103 . Mn102 . 59.94(3) yes O126 2_666 Mn103 . O104 . 86.44(16) yes Mn101 . Mn103 . O104 . 30.08(11) yes Mn102 . Mn103 . O104 . 30.14(12) yes O126 2_666 Mn103 . O126 . 86.40(14) yes Mn101 . Mn103 . O126 . 119.89(12) yes Mn102 . Mn103 . O126 . 60.82(12) yes O104 . Mn103 . O126 . 90.89(17) yes O126 2_666 Mn103 . O129 . 82.86(16) yes Mn101 . Mn103 . O129 . 145.02(12) yes Mn102 . Mn103 . O129 . 149.68(13) yes O104 . Mn103 . O129 . 169.19(18) yes O126 . Mn103 . O129 . 89.97(17) yes O126 2_666 Mn103 . N137 . 86.72(16) yes Mn101 . Mn103 . N137 . 59.29(14) yes Mn102 . Mn103 . N137 . 119.17(14) yes O104 . Mn103 . N137 . 89.07(18) yes O126 . Mn103 . N137 . 173.11(19) yes O126 2_666 Mn103 . O211 . 174.10(16) yes Mn101 . Mn103 . O211 . 103.52(12) yes Mn102 . Mn103 . O211 . 98.13(12) yes O104 . Mn103 . O211 . 99.45(17) yes O126 . Mn103 . O211 . 93.69(17) yes O129 . Mn103 . N137 . 88.80(18) yes O129 . Mn103 . O211 . 91.24(17) yes N137 . Mn103 . O211 . 93.11(18) yes Mn102 . O104 . Mn101 . 118.8(2) yes Mn102 . O104 . Mn103 . 120.14(19) yes Mn101 . O104 . Mn103 . 120.2(2) yes Mn101 . O105 . C106 . 122.5(4) yes O105 . C106 . C107 . 118.7(6) yes O105 . C106 . C111 . 123.6(5) yes C107 . C106 . C111 . 117.7(6) yes C106 . C107 . C108 . 121.5(6) yes C106 . C107 . H1071 . 118.9 no C108 . C107 . H1071 . 119.6 no C107 . C108 . C109 . 120.4(6) yes C107 . C108 . H1081 . 119.3 no C109 . C108 . H1081 . 120.3 no C108 . C109 . C110 . 119.4(6) yes C108 . C109 . H1091 . 120.5 no C110 . C109 . H1091 . 120.1 no C109 . C110 . C111 . 121.3(6) yes C109 . C110 . H1101 . 119.8 no C111 . C110 . H1101 . 118.9 no C110 . C111 . C106 . 119.4(6) yes C110 . C111 . C112 . 119.4(6) yes C106 . C111 . C112 . 121.2(6) yes C111 . C112 . N113 . 120.2(6) yes C111 . C112 . C115 . 120.9(6) yes N113 . C112 . C115 . 118.6(7) yes Mn101 . N113 . C112 . 127.1(5) yes Mn101 . N113 . O114 . 116.0(4) yes C112 . N113 . O114 . 116.3(6) yes N113 . O114 . Mn102 . 113.9(4) yes C112 . C115 . C116 . 108.0(7) yes C112 . C115 . H1151 . 111.0 no C116 . C115 . H1151 . 109.0 no C112 . C115 . H1152 . 110.7 no C116 . C115 . H1152 . 110.0 no H1151 . C115 . H1152 . 108.1 no C115 . C116 . H1161 . 110.2 no C115 . C116 . H1162 . 111.9 no H1161 . C116 . H1162 . 107.4 no C115 . C116 . H1163 . 112.4 no H1161 . C116 . H1163 . 107.5 no H1162 . C116 . H1163 . 107.1 no Mn102 . O117 . C118 . 120.0(4) yes O117 . C118 . C119 . 117.5(6) yes O117 . C118 . C123 . 123.5(6) yes C119 . C118 . C123 . 119.0(5) yes C118 . C119 . C120 . 119.8(6) yes C118 . C119 . H1191 . 120.0 no C120 . C119 . H1191 . 120.2 no C119 . C120 . C121 . 121.8(7) yes C119 . C120 . H1201 . 118.6 no C121 . C120 . H1201 . 119.6 no C120 . C121 . C122 . 119.0(6) yes C120 . C121 . H1211 . 121.1 no C122 . C121 . H1211 . 120.0 no C121 . C122 . C123 . 122.1(6) yes C121 . C122 . H1221 . 119.1 no C123 . C122 . H1221 . 118.7 no C122 . C123 . C118 . 118.2(6) yes C122 . C123 . C124 . 119.6(6) yes C118 . C123 . C124 . 122.2(5) yes C123 . C124 . N125 . 118.7(5) yes C123 . C124 . C127 . 119.7(5) yes N125 . C124 . C127 . 121.6(6) yes Mn102 . N125 . C124 . 126.9(4) yes Mn102 . N125 . O126 . 114.8(3) yes C124 . N125 . O126 . 118.0(5) yes N125 . O126 . Mn103 . 112.3(3) yes N125 . O126 . Mn103 2_666 110.8(3) yes Mn103 . O126 . Mn103 2_666 93.60(14) yes C124 . C127 . C128 . 112.5(6) yes C124 . C127 . H1272 . 109.1 no C128 . C127 . H1272 . 107.9 no C124 . C127 . H1271 . 109.1 no C128 . C127 . H1271 . 108.9 no H1272 . C127 . H1271 . 109.3 no C127 . C128 . H1282 . 109.8 no C127 . C128 . H1283 . 110.4 no H1282 . C128 . H1283 . 109.3 no C127 . C128 . H1281 . 109.8 no H1282 . C128 . H1281 . 108.1 no H1283 . C128 . H1281 . 109.5 no Mn102 2_666 O129 . Mn103 . 120.24(19) yes Mn102 2_666 O129 . C130 . 113.1(3) yes Mn103 . O129 . C130 . 119.0(4) yes O129 . C130 . C131 . 118.9(5) yes O129 . C130 . C135 . 121.8(5) yes C131 . C130 . C135 . 119.3(6) yes C130 . C131 . C132 . 120.3(6) yes C130 . C131 . H1311 . 119.5 no C132 . C131 . H1311 . 120.1 no C131 . C132 . C133 . 121.9(6) yes C131 . C132 . H1321 . 118.8 no C133 . C132 . H1321 . 119.3 no C132 . C133 . C134 . 118.6(6) yes C132 . C133 . H1331 . 120.5 no C134 . C133 . H1331 . 120.9 no C133 . C134 . C135 . 121.9(6) yes C133 . C134 . H1341 . 119.5 no C135 . C134 . H1341 . 118.7 no C130 . C135 . C134 . 118.0(6) yes C130 . C135 . C136 . 122.9(6) yes C134 . C135 . C136 . 119.0(6) yes C135 . C136 . N137 . 119.4(5) yes C135 . C136 . C139 . 118.7(6) yes N137 . C136 . C139 . 121.8(5) yes Mn103 . N137 . C136 . 125.5(4) yes Mn103 . N137 . O138 . 116.9(3) yes C136 . N137 . O138 . 117.5(5) yes N137 . O138 . Mn101 . 115.5(3) yes C136 . C139 . C140 . 111.4(5) yes C136 . C139 . H1392 . 109.1 no C140 . C139 . H1392 . 108.7 no C136 . C139 . H1391 . 109.4 no C140 . C139 . H1391 . 108.3 no H1392 . C139 . H1391 . 110.0 no C139 . C140 . H1403 . 110.8 no C139 . C140 . H1401 . 110.9 no H1403 . C140 . H1401 . 108.3 no C139 . C140 . H1402 . 111.0 no H1403 . C140 . H1402 . 108.0 no H1401 . C140 . H1402 . 107.6 no Mn101 . O141 . C148 . 136.1(9) yes Mn101 . O141 . H1411 . 116.4 no C148 . O141 . H1411 . 106.9 no Mn101 . O141 . C142 . 117.8(5) yes Mn101 . O141 . H1411 . 116.4 no C142 . O141 . H1411 . 95.2 no O141 . C142 . C143 . 107.2(10) yes O141 . C142 . H1421 . 110.6 no C143 . C142 . H1421 . 109.4 no O141 . C142 . H1422 . 110.5 no C143 . C142 . H1422 . 109.9 no H1421 . C142 . H1422 . 109.3 no C142 . C143 . H1433 . 110.6 no C142 . C143 . H1432 . 111.4 no H1433 . C143 . H1432 . 107.9 no C142 . C143 . H1431 . 111.1 no H1433 . C143 . H1431 . 107.3 no H1432 . C143 . H1431 . 108.4 no Mn102 . O144 . C145 . 125.9(5) yes Mn102 . O144 . H1441 . 114.9 no C145 . O144 . H1441 . 115.9 no O144 . C145 . C146 . 109.5(7) yes O144 . C145 . H1451 . 108.7 no C146 . C145 . H1451 . 110.5 no O144 . C145 . H1452 . 110.5 no C146 . C145 . H1452 . 109.0 no H1451 . C145 . H1452 . 108.6 no C145 . C146 . H1461 . 108.8 no C145 . C146 . H1463 . 107.0 no H1461 . C146 . H1463 . 111.8 no C145 . C146 . H1462 . 107.1 no H1461 . C146 . H1462 . 111.6 no H1463 . C146 . H1462 . 110.3 no Mn101 . O147 . H1472 . 132.2 no Mn101 . O147 . H1471 . 136.5 no H1472 . O147 . H1471 . 88.4 no O141 . C148 . C149 . 106(2) yes O141 . C148 . H121 . 111.4 no C149 . C148 . H121 . 109.5 no O141 . C148 . H122 . 111.6 no C149 . C148 . H122 . 110.3 no H121 . C148 . H122 . 108.3 no C148 . C149 . H311 . 110.7 no C148 . C149 . H312 . 110.7 no H311 . C149 . H312 . 109.7 no C148 . C149 . H313 . 109.2 no H311 . C149 . H313 . 107.5 no H312 . C149 . H313 . 109.1 no C202 . C201 . C206 . 119.5(5) yes C202 . C201 . C207 . 121.3(5) yes C206 . C201 . C207 . 119.2(5) yes C201 . C202 . C203 . 119.0(5) yes C201 . C202 . H2021 . 119.5 no C203 . C202 . H2021 . 121.5 no C202 . C203 . C204 . 121.0(5) yes C202 . C203 . C210 . 119.5(5) yes C204 . C203 . C210 . 119.3(5) yes C203 . C204 . C205 . 119.8(6) yes C203 . C204 . H2041 . 121.5 no C205 . C204 . H2041 . 118.7 no C204 . C205 . C206 . 119.8(6) yes C204 . C205 . H2051 . 119.6 no C206 . C205 . H2051 . 120.6 no C205 . C206 . C201 . 120.8(5) yes C205 . C206 . H2061 . 120.4 no C201 . C206 . H2061 . 118.8 no C201 . C207 . O208 . 115.8(5) yes C201 . C207 . O209 . 119.4(5) yes O208 . C207 . O209 . 124.8(6) yes Mn3 . O208 . C207 . 147.8(4) yes C203 . C210 . O211 . 114.8(5) yes C203 . C210 . O212 . 119.2(5) yes O211 . C210 . O212 . 126.0(5) yes Mn103 . O211 . C210 . 142.3(4) yes # Attachment 'eb8028.cif' data_eb8028 _database_code_depnum_ccdc_archive 'CCDC 716266' _audit_creation_date 09-01-12 _audit_creation_method CRYSTALS_ver_12.86 _oxford_structure_analysis_title 'eb8028 in P2(1)/n' _chemical_name_systematic ? _chemical_melting_point ? _chemical_compound_source ' L. Jones' _exptl_crystal_recrystallization_method ; Slow evaporation of an ethanol solution ; # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material 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 0.500 0.500 228 79 ' ' 2 0.500 0.000 1.000 228 79 ' ' _platon_squeeze_details ; Summary and Remarks : N = NOTE, W = WARNING, E = ERROR #=============================================================================== N: No S.U.'s (esd) on observed/calculated parameters. N: DISORDERED structure - ATOMS with Pop. .LT. 1.0 are not moved or as a group. #------------------------------------------------------------------------------- N: Number of Isotropic Non-H Atoms ....................................... 2 N: Number of moved primary input atoms: .................................. 101 N: Number of Ignored Lines on INPUT ...................................... 4 of which blank in column 1 ..................................... 4 N: Total Potential Solvent Accessible Void Vol .................. 460.2 Ang3 N: Electron Count / Cell = 158 - To be included in D(calc), F000 & Mol.Wght. #=============================================================================== This equates to ca. 3 molecules of Ethanol per formula unit (156 e/cell) ; _publ_section_exptl_refinement ; H atoms placed geometrically after each cycle Disordered solvent was treated with the Squeeze procedure (see above). The ethyl group of one of the coordinated ethanols is orientationally disordered. The C-C distances in these fragments were restrained to 1.51(2) Ang. and the O-C-C angle to be tetrahedric Vibrational and termal similarities restraints were applied on the light atoms Checkcif output: 601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of . 222.00 A**3 Squeeze procedure used to treat solvent. see above. 201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) ....... 2 These are disordered atoms, which were refined isotropically. 041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? 042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? 045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio A unit containing 6 Mn atoms has been chosen as "repeating unit" rather than the proposed 3 Mn atoms unit because of similarities with other compounds of commmon interest sharing the same [Mn6] core 912_ALERT_3_B # Missing FCF Reflections Above STh/L= 0.600 574 The structure is complete up to Acta standards .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.504 1272 1273 99.92 10.91 0.082 1249 98.11 0.082 31.66 4.9 to 1.193 2509 2510 99.96 9.04 0.085 2476 98.65 0.094 16.71 10.0 to 1.043 3741 3742 99.97 7.80 0.087 3676 98.24 0.109 10.57 14.2 to 0.947 4991 4992 99.98 6.84 0.088 4753 95.21 0.127 9.05 16.8 to 0.879 6215 6217 99.97 6.19 0.090 5721 92.02 0.136 7.83 20.5 to 0.827 7439 7442 99.96 5.72 0.091 6636 89.17 0.146 6.65 24.3 to 0.786 8663 8666 99.97 5.34 0.092 7511 86.67 0.166 5.96 26.9 to 0.752 9891 9899 99.92 5.03 0.093 8337 84.22 0.189 5.42 28.7 to 0.723 10899 11100 98.19 4.74 0.094 8841 79.65 0.207 4.71 34.3 to 0.698 11719 12336 95.00 4.51 0.094 9125 73.97 0.221 4.02 39.6 420_ALERT_2_B D-H Without Acceptor O51 - H511 ... ? There are no suitable acceptors for this H atom. A purely geometric placement has therefore been used. 301_ALERT_3_C Main Residue Disorder ......................... 4.00 Perc. 720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 5 796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O48 911_ALERT_3_C # Missing FCF Refl Between THmin & STh/L= 0.600 3 220_ALERT_2_B Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.81 Ratio 220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.33 Ratio 222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.20 Ratio noted but no action taken ; #end of refcif _cell_length_a 11.7008(3) _cell_length_b 25.3007(7) _cell_length_c 13.7952(4) _cell_angle_alpha 90 _cell_angle_beta 105.1160(10) _cell_angle_gamma 90 _cell_volume 3942.61(19) _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1 ' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_source C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512 0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4' H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998 0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4' N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826 -11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4' O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Na 0.0362 0.0249 4.7626 3.2850 3.1736 8.8422 1.2674 0.3136 1.1128 129.4240 0.6760 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784 -9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4' Mn 0.3368 0.7283 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543 1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4' _cell_formula_units_Z 2 # Given Formula = C60 H60 Cl6 Mn9 N15 Na3 O15 # Dc = 1.69 Fooo = 1732.00 Mu = 16.79 M = 1003.63 # Found Formula = C66 H86 Mn6 N6 O24 # Dc = 1.41 FOOO = 1732.00 Mu = 10.06 M = 838.50 _chemical_formula_sum 'C72 H98 Mn6 N6 O27' _chemical_formula_moiety '[C66 H86 Mn6 N6 O24].3EtOH' _chemical_formula_weight 1809.2 _cell_measurement_reflns_used 9820 _cell_measurement_theta_min 2 _cell_measurement_theta_max 30 _cell_measurement_temperature 150 _exptl_crystal_description rod _exptl_crystal_colour black _exptl_crystal_size_min 0.12 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_max 0.24 _exptl_crystal_density_diffrn 1.69 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' # Non-dispersive F(000): _exptl_crystal_F_000 1732 _exptl_absorpt_coefficient_mu 1.679 # Sheldrick geometric approximatio 0.79 0.89 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Siemens, 1996)' _exptl_absorpt_correction_T_min 0.76 _exptl_absorpt_correction_T_max 0.89 _diffrn_measurement_device 'Bruker SMART' _diffrn_measurement_device_type Area _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_measurement_method \w # If a reference occurs more than once, delete the author # and date from subsequent references. _computing_data_collection 'SMART (Siemens, 1993)' _computing_cell_refinement 'SAINT (Siemens ,1995)' _computing_data_reduction 'SAINT (Siemens ,1995)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)' _computing_publication_material 'CRYSTALS (Betteridge et al., 2003)' _computing_molecular_graphics 'CAMERON (Watkin et al., 1996)' _diffrn_standards_interval_time . _diffrn_standards_interval_count . _diffrn_standards_number 0 _diffrn_standards_decay_% ? _diffrn_ambient_temperature 150 _diffrn_reflns_number 52817 _reflns_number_total 11462 _diffrn_reflns_av_R_equivalents 0.043 # Number of reflections with Friedels Law is 11462 # Number of reflections without Friedels Law is 0 # Theoretical number of reflections is about 12022 _diffrn_reflns_theta_min 1.610 _diffrn_reflns_theta_max 30.515 _diffrn_measured_fraction_theta_max 0.952 _diffrn_reflns_theta_full 28.074 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 _reflns_limit_h_min -16 _reflns_limit_h_max 16 _reflns_limit_k_min 0 _reflns_limit_k_max 34 _reflns_limit_l_min 0 _reflns_limit_l_max 19 _oxford_diffrn_Wilson_B_factor 1.41 _oxford_diffrn_Wilson_scale 22.11 _atom_sites_solution_primary direct #heavy,direct,difmap,geom # _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_diff_density_min -1.30 _refine_diff_density_max 1.41 # The current dictionary definitions do not cover the # situation where the reflections used for refinement were # selected by a user-defined sigma threshold # The values actually used during refinement _oxford_reflns_threshold_expression_ref I>-10.0\s(I) _refine_ls_number_reflns 11070 _refine_ls_number_restraints 390 _refine_ls_number_parameters 458 _oxford_refine_ls_R_factor_ref 0.0826 _refine_ls_wR_factor_ref 0.0579 _refine_ls_goodness_of_fit_ref 1.2941 _refine_ls_shift/su_max 0.003525 # The values computed from all data _oxford_reflns_number_all 11070 _refine_ls_R_factor_all 0.0826 _refine_ls_wR_factor_all 0.0579 # The values computed with a 2 sigma cutoff - a la SHELX _reflns_threshold_expression I>2.0\s(I) _reflns_number_gt 9721 _refine_ls_R_factor_gt 0.0723 _refine_ls_wR_factor_gt 0.0570 # choose from: rm (reference molecule of known chirality), # ad (anomolous dispersion - Flack), rmad (rm and ad), # syn (from synthesis), unk (unknown) or . (not applicable). _chemical_absolute_configuration . _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_hydrogen_treatment constr # none, undef, noref, refall, # refxyz, refU, constr or mixed _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax Method = Robust Weighting (Prince, 1982) W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ A~i~ are: 5.40 1.72 -0.327 ; # Insert your own references if required - in alphabetical order _publ_section_references ; Altomare, A., Cascarano, G., Giacovazzo, C., Guagliardi, A., Burla, M.C., Polidori, G. & Camalli, M. (1994). J. Appl. Cryst. 27, 435. Betteridge, P.W., Carruthers, J.R., Cooper, R.I., Prout, K. & Watkin, D.J. (2003). J. Appl. Cryst. 36, 1487. Prince, E. Mathematical Techniques in Crystallography and Materials Science Springer-Verlag, New York, 1982. Siemens Industrial Automation, Inc (1993). SMART: Area-Detector Software Package; Madison, WI. Siemens Industrial Automation, Inc (1995). SAINT: Area-Detector Integration Software.; Madison, WI. Siemens Industrial Automation, Inc (1996). SADABS: Area-Detector Absorption Correction;: Madison, WI. Watkin D.J. (1994). Acta Cryst, A50, 411-437. Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996). CAMERON, Chemical Crystallography Laboratory, Oxford, UK. ; # Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3 # Replace last . with number of unfound hydrogen atomsattached to an atom. # ..._refinement_flags_... # . no refinement constraints S special position constraint on site # G rigid group refinement of site R riding atom # D distance or angle restraint on site T thermal displacement constraints # U Uiso or Uij restraint (rigid bond) P partial occupancy constraint 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_occupancy _atom_site_adp_type _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _oxford_atom_site_special_shape _atom_site_attached_hydrogens Mn1 Mn 0.13984(3) 0.499301(17) 0.05421(3) 0.0158 1.0000 Uani . . . . . . . Mn2 Mn 0.03358(3) 0.379750(15) 0.02486(3) 0.0173 1.0000 Uani . . . . . . . Mn3 Mn 0.14621(5) 0.426724(16) 0.24909(3) 0.0287 1.0000 Uani . . . . . . . O4 O 0.11160(15) 0.43486(6) 0.10981(12) 0.0191 1.0000 Uani . U . . . . . O5 O 0.16735(19) 0.41614(7) 0.38732(13) 0.0333 1.0000 Uani . U . . . . . C6 C 0.2165(3) 0.37210(11) 0.43405(19) 0.0264 1.0000 Uani . U . . . . . C7 C 0.2904(3) 0.37613(13) 0.5323(2) 0.0360 1.0000 Uani . U . . . . . C8 C 0.3431(3) 0.33231(13) 0.5831(2) 0.0448 1.0000 Uani . U . . . . . C9 C 0.3256(3) 0.28281(13) 0.5382(2) 0.0406 1.0000 Uani . U . . . . . C10 C 0.2508(2) 0.27773(11) 0.4444(2) 0.0295 1.0000 Uani . U . . . . . C11 C 0.1935(2) 0.32129(10) 0.39029(19) 0.0216 1.0000 Uani . U . . . . . C12 C 0.1124(2) 0.31336(10) 0.29055(18) 0.0201 1.0000 Uani . U . . . . . C13 C 0.0457(3) 0.26269(11) 0.2650(2) 0.0310 1.0000 Uani . U . . . . . C14 C -0.0740(3) 0.26764(14) 0.2880(2) 0.0459 1.0000 Uani . U . . . . . N15 N 0.09138(19) 0.35160(8) 0.22693(15) 0.0204 1.0000 Uani . U . . . . . O16 O 0.00865(17) 0.34175(7) 0.13747(13) 0.0269 1.0000 Uani . U . . . . . O17 O -0.03979(16) 0.32733(7) -0.06605(13) 0.0236 1.0000 Uani . U . . . . . C18 C 0.0054(2) 0.31200(11) -0.1403(2) 0.0253 1.0000 Uani . U . . . . . C19 C -0.0054(3) 0.25806(12) -0.1678(2) 0.0356 1.0000 Uani . U . . . . . C20 C 0.0409(3) 0.23906(14) -0.2431(3) 0.0470 1.0000 Uani . U . . . . . C21 C 0.0967(3) 0.27260(15) -0.2945(3) 0.0503 1.0000 Uani . U . . . . . C22 C 0.1052(3) 0.32590(13) -0.2718(2) 0.0385 1.0000 Uani . U . . . . . C23 C 0.0600(2) 0.34637(11) -0.1941(2) 0.0266 1.0000 Uani . U . . . . . C24 C 0.0670(2) 0.40388(11) -0.17661(19) 0.0229 1.0000 Uani . U . . . . . C25 C 0.0922(3) 0.44120(12) -0.2532(2) 0.0342 1.0000 Uani . U . . . . . C26 C 0.2237(3) 0.45518(15) -0.2307(2) 0.0518 1.0000 Uani . U . . . . . N27 N 0.05402(18) 0.42135(8) -0.09155(14) 0.0184 1.0000 Uani . U . . . . . O28 O 0.04921(15) 0.47550(6) -0.07826(12) 0.0184 1.0000 Uani . U . . . . . O29 O -0.14168(15) 0.42958(7) -0.00839(12) 0.0192 1.0000 Uani . U . . . . . C30 C 0.2459(2) 0.59746(10) 0.03643(19) 0.0206 1.0000 Uani . U . . . . . C31 C 0.2783(2) 0.62876(10) -0.0345(2) 0.0242 1.0000 Uani . U . . . . . C32 C 0.3878(3) 0.65364(11) -0.0121(2) 0.0312 1.0000 Uani . U . . . . . C33 C 0.4638(3) 0.64811(12) 0.0826(2) 0.0359 1.0000 Uani . U . . . . . C34 C 0.4299(3) 0.61960(13) 0.1540(2) 0.0345 1.0000 Uani . U . . . . . C35 C 0.3201(2) 0.59356(10) 0.13506(19) 0.0248 1.0000 Uani . U . . . . . C36 C 0.2856(2) 0.56502(11) 0.21587(19) 0.0246 1.0000 Uani . U . . . . . C37 C 0.3309(3) 0.58420(12) 0.3228(2) 0.0364 1.0000 Uani . U . . . . . C38 C 0.2765(4) 0.63691(13) 0.3391(2) 0.0538 1.0000 Uani . U . . . . . N39 N 0.21459(19) 0.52553(8) 0.19381(16) 0.0206 1.0000 Uani . U . . . . . O40 O 0.18000(16) 0.50082(8) 0.27000(12) 0.0261 1.0000 Uani . U . . . . . O41 O 0.30147(16) 0.48268(7) 0.02320(14) 0.0262 1.0000 Uani . U . . . . . O42 O 0.39762(17) 0.41040(7) 0.09269(14) 0.0303 1.0000 Uani . U . . . . . C43 C 0.3925(2) 0.45502(11) 0.05176(19) 0.0225 1.0000 Uani . U . . . . . C44 C 0.5062(2) 0.47724(11) 0.0351(2) 0.0370 1.0000 Uani . U . . . . . O45 O 0.20968(17) 0.34351(7) 0.03845(14) 0.0295 1.0000 Uani . U . . . . . C46 C 0.2396(3) 0.29035(13) 0.0751(3) 0.0431 1.0000 Uani . U . . . . . C47 C 0.3106(3) 0.26313(14) 0.0167(3) 0.0542 1.0000 Uani . U . . . . . O51 O -0.0609(2) 0.43816(11) 0.2281(2) 0.0701 1.0000 Uani . U . . . . . O48 O 0.33272(18) 0.40607(8) 0.26261(15) 0.0352 1.0000 Uani D U . . . . . C49 C 0.4191(6) 0.4353(3) 0.3413(5) 0.0532(14) 0.6000 Uiso D U . . 2 . . C50 C 0.5232(6) 0.3991(3) 0.3779(5) 0.0669(15) 0.6000 Uiso D U . . 2 . . C490 C 0.4467(7) 0.4048(3) 0.3324(6) 0.0401(13) 0.4000 Uiso D U . . 1 . . C500 C 0.4829(8) 0.4585(3) 0.3692(7) 0.0515(16) 0.4000 Uiso D U . . 1 . . H71 H 0.3038 0.4099 0.5634 0.0410 1.0000 Uiso R . . . . . . H81 H 0.3925 0.3362 0.6493 0.0485 1.0000 Uiso R . . . . . . H91 H 0.3639 0.2528 0.5736 0.0432 1.0000 Uiso R . . . . . . H101 H 0.2385 0.2437 0.4142 0.0331 1.0000 Uiso R . . . . . . H131 H 0.0893 0.2346 0.3033 0.0334 1.0000 Uiso R . . . . . . H132 H 0.0339 0.2555 0.1955 0.0334 1.0000 Uiso R . . . . . . H141 H -0.1174 0.2357 0.2719 0.0538 1.0000 Uiso R . . . . . . H142 H -0.0617 0.2750 0.3576 0.0538 1.0000 Uiso R . . . . . . H143 H -0.1171 0.2958 0.2498 0.0538 1.0000 Uiso R . . . . . . H191 H -0.0441 0.2346 -0.1328 0.0407 1.0000 Uiso R . . . . . . H201 H 0.0339 0.2025 -0.2591 0.0548 1.0000 Uiso R . . . . . . H211 H 0.1287 0.2591 -0.3461 0.0587 1.0000 Uiso R . . . . . . H221 H 0.1434 0.3489 -0.3079 0.0482 1.0000 Uiso R . . . . . . H251 H 0.0495 0.4731 -0.2533 0.0417 1.0000 Uiso R . . . . . . H252 H 0.0679 0.4251 -0.3176 0.0417 1.0000 Uiso R . . . . . . H261 H 0.2387 0.4786 -0.2798 0.0593 1.0000 Uiso R . . . . . . H262 H 0.2481 0.4713 -0.1663 0.0593 1.0000 Uiso R . . . . . . H263 H 0.2665 0.4233 -0.2307 0.0593 1.0000 Uiso R . . . . . . H311 H 0.2252 0.6329 -0.0991 0.0322 1.0000 Uiso R . . . . . . H321 H 0.4093 0.6749 -0.0613 0.0365 1.0000 Uiso R . . . . . . H331 H 0.5402 0.6638 0.0971 0.0417 1.0000 Uiso R . . . . . . H341 H 0.4814 0.6175 0.2197 0.0405 1.0000 Uiso R . . . . . . H371 H 0.4147 0.5873 0.3384 0.0408 1.0000 Uiso R . . . . . . H372 H 0.3098 0.5592 0.3665 0.0408 1.0000 Uiso R . . . . . . H381 H 0.3055 0.6485 0.4065 0.0664 1.0000 Uiso R . . . . . . H382 H 0.2976 0.6618 0.2952 0.0664 1.0000 Uiso R . . . . . . H383 H 0.1928 0.6338 0.3233 0.0664 1.0000 Uiso R . . . . . . H441 H 0.5551 0.4879 0.0984 0.0482 1.0000 Uiso R . . . . . . H442 H 0.5444 0.4498 0.0083 0.0482 1.0000 Uiso R . . . . . . H461 H 0.2838 0.2915 0.1435 0.0461 1.0000 Uiso R . . . . . . H462 H 0.1685 0.2712 0.0697 0.0461 1.0000 Uiso R . . . . . . H471 H 0.3294 0.2281 0.0403 0.0632 1.0000 Uiso R . . . . . . H472 H 0.3815 0.2825 0.0221 0.0632 1.0000 Uiso R . . . . . . H473 H 0.2662 0.2621 -0.0516 0.0632 1.0000 Uiso R . . . . . . H491 H 0.4434 0.4663 0.3135 0.0470 0.6000 Uiso R . . . 2 . . H492 H 0.3842 0.4447 0.3938 0.0470 0.6000 Uiso R . . . 2 . . H501 H 0.5801 0.4173 0.4288 0.1032 0.6000 Uiso R . . . 2 . . H502 H 0.5576 0.3897 0.3250 0.1032 0.6000 Uiso R . . . 2 . . H503 H 0.4983 0.3681 0.4054 0.1032 0.6000 Uiso R . . . 2 . . H4901 H 0.5042 0.3913 0.3014 0.0471 0.4000 Uiso R . . . 1 . . H4902 H 0.4438 0.3832 0.3879 0.0471 0.4000 Uiso R . . . 1 . . H5001 H 0.5583 0.4585 0.4164 0.0923 0.4000 Uiso R . . . 1 . . H5002 H 0.4856 0.4801 0.3135 0.0923 0.4000 Uiso R . . . 1 . . H5003 H 0.4252 0.4720 0.4001 0.0923 0.4000 Uiso R . . . 1 . . H511 H -0.0898 0.4359 0.2784 0.0792 1.0000 Uiso R . . . . . . H512 H -0.1059 0.4442 0.1700 0.0792 1.0000 Uiso R . . . . . . H451 H 0.2683 0.3644 0.0557 0.0327 1.0000 Uiso R . . . . . . H481 H 0.3537 0.4073 0.2081 0.0386 1.0000 Uiso 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 Mn1 0.01599(17) 0.01439(17) 0.01650(17) 0.00067(16) 0.00318(13) -0.00170(17) Mn2 0.0193(2) 0.01521(19) 0.01602(18) 0.00006(16) 0.00189(15) -0.00230(17) Mn3 0.0519(3) 0.0176(2) 0.0149(2) -0.00006(17) 0.00593(19) -0.0071(2) O4 0.0231(9) 0.0160(9) 0.0173(8) 0.0021(7) 0.0040(7) -0.0018(7) O5 0.0588(14) 0.0210(10) 0.0200(9) 0.0004(8) 0.0101(9) -0.0006(9) C6 0.0356(16) 0.0253(12) 0.0197(12) 0.0014(10) 0.0099(10) -0.0033(12) C7 0.0481(19) 0.0326(15) 0.0239(13) -0.0023(12) 0.0031(12) -0.0109(14) C8 0.052(2) 0.0473(16) 0.0220(15) 0.0037(12) -0.0134(14) -0.0130(16) C9 0.0411(19) 0.0389(16) 0.0304(15) 0.0083(13) -0.0112(13) 0.0015(15) C10 0.0264(16) 0.0266(14) 0.0289(14) 0.0014(11) -0.0044(11) -0.0013(12) C11 0.0203(13) 0.0241(12) 0.0195(11) 0.0033(9) 0.0035(9) -0.0021(10) C12 0.0180(13) 0.0220(12) 0.0195(11) 0.0027(9) 0.0034(9) -0.0019(10) C13 0.0360(16) 0.0255(14) 0.0240(14) 0.0091(12) -0.0056(12) -0.0106(12) C14 0.0378(18) 0.055(2) 0.0407(19) 0.0118(17) 0.0024(15) -0.0201(16) N15 0.0222(11) 0.0221(11) 0.0160(10) 0.0020(8) 0.0034(8) -0.0053(9) O16 0.0247(10) 0.0309(11) 0.0188(9) 0.0085(8) -0.0056(7) -0.0091(9) O17 0.0273(10) 0.0188(9) 0.0232(9) -0.0033(7) 0.0036(8) -0.0042(8) C18 0.0164(13) 0.0282(13) 0.0273(14) -0.0048(11) -0.0011(10) 0.0037(11) C19 0.0337(17) 0.0282(14) 0.0418(17) -0.0109(13) 0.0043(13) 0.0026(13) C20 0.038(2) 0.0413(18) 0.059(2) -0.0290(16) 0.0077(15) 0.0013(15) C21 0.041(2) 0.0614(19) 0.053(2) -0.0368(17) 0.0212(16) -0.0016(17) C22 0.0325(18) 0.0513(17) 0.0354(17) -0.0199(15) 0.0156(14) -0.0055(15) C23 0.0220(14) 0.0315(12) 0.0246(13) -0.0106(11) 0.0030(10) 0.0006(11) C24 0.0185(13) 0.0296(12) 0.0193(12) -0.0034(10) 0.0028(10) -0.0019(11) C25 0.0416(16) 0.0424(18) 0.0198(13) -0.0018(12) 0.0103(13) -0.0093(14) C26 0.0502(18) 0.074(3) 0.0364(19) -0.0048(18) 0.0211(16) -0.025(2) N27 0.0208(11) 0.0161(10) 0.0191(9) -0.0006(8) 0.0067(8) 0.0002(9) O28 0.0211(9) 0.0143(8) 0.0186(9) -0.0003(7) 0.0029(7) 0.0006(7) O29 0.0202(9) 0.0143(8) 0.0231(9) 0.0046(7) 0.0055(7) 0.0000(7) C30 0.0209(13) 0.0165(12) 0.0255(12) -0.0032(10) 0.0078(10) 0.0011(10) C31 0.0247(13) 0.0166(13) 0.0326(14) 0.0038(11) 0.0101(11) 0.0018(10) C32 0.0351(15) 0.0193(14) 0.0452(15) 0.0031(12) 0.0211(12) -0.0068(12) C33 0.0315(16) 0.0297(16) 0.0492(16) -0.0082(13) 0.0156(12) -0.0166(13) C34 0.0328(15) 0.0390(17) 0.0300(14) -0.0074(13) 0.0052(12) -0.0144(14) C35 0.0289(14) 0.0210(13) 0.0250(12) -0.0061(10) 0.0079(10) -0.0074(11) C36 0.0259(14) 0.0221(14) 0.0229(11) -0.0008(10) 0.0011(10) -0.0026(10) C37 0.0443(19) 0.0373(16) 0.0227(12) -0.0014(12) 0.0004(13) -0.0201(13) C38 0.076(3) 0.051(2) 0.0340(18) -0.0129(16) 0.0145(19) -0.0076(18) N39 0.0226(11) 0.0184(11) 0.0199(10) 0.0013(8) 0.0038(9) -0.0013(9) O40 0.0436(11) 0.0175(8) 0.0178(8) 0.0009(8) 0.0089(8) -0.0051(9) O41 0.0199(9) 0.0275(11) 0.0333(11) 0.0033(8) 0.0107(8) 0.0038(8) O42 0.0254(11) 0.0285(10) 0.0391(11) 0.0068(9) 0.0124(9) -0.0001(9) C43 0.0206(12) 0.0256(13) 0.0221(13) -0.0034(10) 0.0070(11) 0.0004(10) C44 0.0209(14) 0.0369(17) 0.055(2) 0.0121(14) 0.0123(15) -0.0005(13) O45 0.0275(10) 0.0219(10) 0.0343(11) -0.0060(8) -0.0004(9) 0.0023(8) C46 0.041(2) 0.0374(16) 0.048(2) 0.0071(15) 0.0059(15) 0.0096(15) C47 0.048(2) 0.043(2) 0.074(3) -0.0015(19) 0.0210(19) 0.0058(17) O51 0.0577(16) 0.087(2) 0.0682(18) 0.0058(16) 0.0211(14) 0.0060(14) O48 0.0340(11) 0.0398(12) 0.0274(11) 0.0040(9) 0.0002(9) -0.0079(9) _refine_ls_extinction_method None _oxford_refine_ls_scale 0.28183(8) loop_ _geom_bond_atom_site_label_1 _geom_bond_site_symmetry_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Mn1 . O28 2_565 2.4067(18) yes Mn1 . O29 2_565 1.9090(17) yes Mn1 . Mn3 . 3.2405(6) yes Mn1 . O4 . 1.8676(17) yes Mn1 . O28 . 1.9534(17) yes Mn1 . N39 . 2.009(2) yes Mn1 . O41 . 2.0877(19) yes Mn2 . Mn3 . 3.2546(5) yes Mn2 . O4 . 1.8956(17) yes Mn2 . O16 . 1.9129(18) yes Mn2 . O17 . 1.8728(17) yes Mn2 . N27 . 1.986(2) yes Mn2 . O29 . 2.3483(17) yes Mn2 . O45 . 2.218(2) yes Mn3 . O4 . 1.8688(17) yes Mn3 . O5 . 1.8770(18) yes Mn3 . N15 . 2.004(2) yes Mn3 . O40 . 1.9222(19) yes Mn3 . O51 . 2.382(3) yes Mn3 . O48 . 2.204(2) yes O5 . C6 . 1.340(3) yes C6 . C7 . 1.408(3) yes C6 . C11 . 1.416(4) yes C7 . C8 . 1.370(4) yes C7 . H71 . 0.950 no C8 . C9 . 1.389(4) yes C8 . H81 . 0.950 no C9 . C10 . 1.366(4) yes C9 . H91 . 0.950 no C10 . C11 . 1.400(3) yes C10 . H101 . 0.950 no C11 . C12 . 1.467(3) yes C12 . C13 . 1.494(4) yes C12 . N15 . 1.286(3) yes C13 . C14 . 1.520(4) yes C13 . H131 . 0.950 no C13 . H132 . 0.950 no C14 . H141 . 0.950 no C14 . H142 . 0.950 no C14 . H143 . 0.950 no N15 . O16 . 1.378(2) yes O17 . C18 . 1.328(3) yes C18 . C19 . 1.413(4) yes C18 . C23 . 1.400(4) yes C19 . C20 . 1.378(4) yes C19 . H191 . 0.950 no C20 . C21 . 1.375(5) yes C20 . H201 . 0.950 no C21 . C22 . 1.382(4) yes C21 . H211 . 0.950 no C22 . C23 . 1.411(4) yes C22 . H221 . 0.950 no C23 . C24 . 1.474(4) yes C24 . C25 . 1.503(4) yes C24 . N27 . 1.300(3) yes C25 . C26 . 1.529(4) yes C25 . H251 . 0.950 no C25 . H252 . 0.950 no C26 . H261 . 0.950 no C26 . H262 . 0.950 no C26 . H263 . 0.950 no N27 . O28 . 1.385(3) yes O29 . C30 2_565 1.363(3) yes C30 . C31 . 1.386(3) yes C30 . C35 . 1.414(4) yes C31 . C32 . 1.389(4) yes C31 . H311 . 0.950 no C32 . C33 . 1.383(4) yes C32 . H321 . 0.950 no C33 . C34 . 1.360(4) yes C33 . H331 . 0.950 no C34 . C35 . 1.407(4) yes C34 . H341 . 0.950 no C35 . C36 . 1.470(4) yes C36 . C37 . 1.511(4) yes C36 . N39 . 1.284(3) yes C37 . C38 . 1.519(4) yes C37 . H371 . 0.950 no C37 . H372 . 0.950 no C38 . H381 . 0.950 no C38 . H382 . 0.950 no C38 . H383 . 0.950 no N39 . O40 . 1.372(3) yes O41 . C43 . 1.249(3) yes O42 . C43 . 1.256(3) yes C43 . C44 . 1.516(4) yes C44 . C44 2_665 1.487(5) yes C44 . H441 . 0.950 no C44 . H442 . 0.950 no O45 . C46 . 1.447(3) yes O45 . H451 . 0.850 no C46 . C47 . 1.471(5) yes C46 . H461 . 0.950 no C46 . H462 . 0.950 no C47 . H471 . 0.950 no C47 . H472 . 0.950 no C47 . H473 . 0.950 no O51 . H511 . 0.850 no O51 . H512 . 0.850 no O48 . C490 . 1.427(8) yes O48 . H481 . 0.850 no C49 . C50 . 1.502(8) yes C49 . H491 . 0.950 no C49 . H492 . 0.950 no C50 . H501 . 0.950 no C50 . H502 . 0.950 no C50 . H503 . 0.950 no C490 . C500 . 1.473(10) yes C490 . H4901 . 0.950 no C490 . H4902 . 0.950 no C500 . H5001 . 0.950 no C500 . H5002 . 0.950 no C500 . H5003 . 0.950 no loop_ _geom_angle_atom_site_label_1 _geom_angle_site_symmetry_1 _geom_angle_atom_site_label_2 _geom_angle_site_symmetry_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O28 2_565 Mn1 . O29 2_565 83.46(7) yes O28 2_565 Mn1 . Mn3 . 81.89(4) yes O29 2_565 Mn1 . Mn3 . 143.99(5) yes O28 2_565 Mn1 . O4 . 84.68(7) yes O29 2_565 Mn1 . O4 . 167.75(8) yes Mn3 . Mn1 . O4 . 29.87(5) yes O28 2_565 Mn1 . O28 . 85.20(7) yes O29 2_565 Mn1 . O28 . 91.78(7) yes Mn3 . Mn1 . O28 . 119.40(5) yes O4 . Mn1 . O28 . 90.24(7) yes O28 2_565 Mn1 . N39 . 88.07(8) yes O29 2_565 Mn1 . N39 . 88.07(8) yes Mn3 . Mn1 . N39 . 58.79(6) yes O4 . Mn1 . N39 . 88.52(8) yes O28 . Mn1 . N39 . 173.25(9) yes O28 2_565 Mn1 . O41 . 174.80(7) yes O29 2_565 Mn1 . O41 . 91.89(7) yes Mn3 . Mn1 . O41 . 103.28(5) yes O4 . Mn1 . O41 . 100.08(7) yes O28 . Mn1 . O41 . 92.64(7) yes N39 . Mn1 . O41 . 94.12(8) yes Mn3 . Mn2 . O4 . 29.93(5) yes Mn3 . Mn2 . O16 . 61.40(5) yes O4 . Mn2 . O16 . 91.06(7) yes Mn3 . Mn2 . O17 . 153.69(6) yes O4 . Mn2 . O17 . 176.14(8) yes O16 . Mn2 . O17 . 92.72(8) yes Mn3 . Mn2 . N27 . 118.08(6) yes O4 . Mn2 . N27 . 88.28(8) yes O16 . Mn2 . N27 . 177.54(9) yes O17 . Mn2 . N27 . 87.98(8) yes Mn3 . Mn2 . O29 . 96.09(4) yes O4 . Mn2 . O29 . 88.91(7) yes O16 . Mn2 . O29 . 96.79(7) yes O17 . Mn2 . O29 . 91.43(7) yes N27 . Mn2 . O29 . 80.83(7) yes Mn3 . Mn2 . O45 . 86.19(5) yes O4 . Mn2 . O45 . 87.98(7) yes O16 . Mn2 . O45 . 93.36(8) yes O17 . Mn2 . O45 . 90.99(8) yes N27 . Mn2 . O45 . 88.99(8) yes O29 . Mn2 . O45 . 169.44(7) yes Mn1 . Mn3 . Mn2 . 60.156(12) yes Mn1 . Mn3 . O4 . 29.85(5) yes Mn2 . Mn3 . O4 . 30.40(5) yes Mn1 . Mn3 . O5 . 153.14(6) yes Mn2 . Mn3 . O5 . 145.78(6) yes O4 . Mn3 . O5 . 174.91(9) yes Mn1 . Mn3 . N15 . 118.28(6) yes Mn2 . Mn3 . N15 . 58.29(6) yes O4 . Mn3 . N15 . 88.44(8) yes O5 . Mn3 . N15 . 88.38(8) yes Mn1 . Mn3 . O40 . 62.04(5) yes Mn2 . Mn3 . O40 . 121.01(5) yes O4 . Mn3 . O40 . 91.59(7) yes O5 . Mn3 . O40 . 91.11(7) yes N15 . Mn3 . O40 . 173.29(9) yes Mn1 . Mn3 . O51 . 91.58(7) yes Mn2 . Mn3 . O51 . 77.39(7) yes O4 . Mn3 . O51 . 85.44(8) yes O5 . Mn3 . O51 . 90.08(10) yes N15 . Mn3 . O51 . 79.72(9) yes Mn1 . Mn3 . O48 . 90.72(5) yes Mn2 . Mn3 . O48 . 98.07(5) yes O4 . Mn3 . O48 . 93.29(8) yes O5 . Mn3 . O48 . 90.86(9) yes N15 . Mn3 . O48 . 93.36(8) yes O40 . Mn3 . O51 . 93.59(9) yes O40 . Mn3 . O48 . 93.34(8) yes O51 . Mn3 . O48 . 172.99(9) yes Mn2 . O4 . Mn3 . 119.67(9) yes Mn2 . O4 . Mn1 . 119.77(8) yes Mn3 . O4 . Mn1 . 120.29(9) yes Mn3 . O5 . C6 . 122.27(16) yes O5 . C6 . C7 . 118.8(2) yes O5 . C6 . C11 . 122.7(2) yes C7 . C6 . C11 . 118.5(3) yes C6 . C7 . C8 . 121.0(3) yes C6 . C7 . H71 . 119.2 no C8 . C7 . H71 . 119.7 no C7 . C8 . C9 . 120.5(3) yes C7 . C8 . H81 . 119.3 no C9 . C8 . H81 . 120.2 no C8 . C9 . C10 . 119.4(3) yes C8 . C9 . H91 . 119.8 no C10 . C9 . H91 . 120.8 no C9 . C10 . C11 . 122.0(3) yes C9 . C10 . H101 . 119.2 no C11 . C10 . H101 . 118.8 no C6 . C11 . C10 . 118.4(2) yes C6 . C11 . C12 . 121.9(2) yes C10 . C11 . C12 . 119.7(2) yes C11 . C12 . C13 . 120.6(2) yes C11 . C12 . N15 . 119.9(2) yes C13 . C12 . N15 . 119.3(2) yes C12 . C13 . C14 . 109.4(3) yes C12 . C13 . H131 . 109.8 no C14 . C13 . H131 . 109.6 no C12 . C13 . H132 . 109.4 no C14 . C13 . H132 . 109.1 no H131 . C13 . H132 . 109.5 no C13 . C14 . H141 . 110.3 no C13 . C14 . H142 . 108.8 no H141 . C14 . H142 . 109.5 no C13 . C14 . H143 . 109.3 no H141 . C14 . H143 . 109.5 no H142 . C14 . H143 . 109.5 no Mn3 . N15 . C12 . 127.79(17) yes Mn3 . N15 . O16 . 115.49(14) yes C12 . N15 . O16 . 116.1(2) yes N15 . O16 . Mn2 . 114.59(14) yes Mn2 . O17 . C18 . 121.22(17) yes O17 . C18 . C19 . 117.6(3) yes O17 . C18 . C23 . 123.8(2) yes C19 . C18 . C23 . 118.7(3) yes C18 . C19 . C20 . 120.9(3) yes C18 . C19 . H191 . 119.3 no C20 . C19 . H191 . 119.9 no C19 . C20 . C21 . 120.4(3) yes C19 . C20 . H201 . 119.2 no C21 . C20 . H201 . 120.3 no C20 . C21 . C22 . 120.0(3) yes C20 . C21 . H211 . 119.7 no C22 . C21 . H211 . 120.2 no C21 . C22 . C23 . 120.8(3) yes C21 . C22 . H221 . 119.6 no C23 . C22 . H221 . 119.6 no C22 . C23 . C18 . 119.1(3) yes C22 . C23 . C24 . 118.1(3) yes C18 . C23 . C24 . 122.7(3) yes C23 . C24 . C25 . 121.2(2) yes C23 . C24 . N27 . 117.9(2) yes C25 . C24 . N27 . 120.8(2) yes C24 . C25 . C26 . 111.9(3) yes C24 . C25 . H251 . 109.6 no C26 . C25 . H251 . 107.8 no C24 . C25 . H252 . 108.8 no C26 . C25 . H252 . 109.3 no H251 . C25 . H252 . 109.5 no C25 . C26 . H261 . 111.2 no C25 . C26 . H262 . 109.3 no H261 . C26 . H262 . 109.5 no C25 . C26 . H263 . 107.8 no H261 . C26 . H263 . 109.5 no H262 . C26 . H263 . 109.5 no Mn2 . N27 . C24 . 128.10(18) yes Mn2 . N27 . O28 . 113.55(14) yes C24 . N27 . O28 . 118.3(2) yes N27 . O28 . Mn1 2_565 110.53(13) yes N27 . O28 . Mn1 . 113.44(13) yes Mn1 2_565 O28 . Mn1 . 94.80(7) yes Mn2 . O29 . C30 2_565 117.18(15) yes Mn2 . O29 . Mn1 2_565 119.08(8) yes C30 2_565 O29 . Mn1 2_565 117.74(15) yes O29 2_565 C30 . C31 . 118.4(2) yes O29 2_565 C30 . C35 . 121.2(2) yes C31 . C30 . C35 . 120.5(2) yes C30 . C31 . C32 . 120.6(3) yes C30 . C31 . H311 . 119.6 no C32 . C31 . H311 . 119.8 no C31 . C32 . C33 . 119.5(3) yes C31 . C32 . H321 . 119.9 no C33 . C32 . H321 . 120.5 no C32 . C33 . C34 . 120.1(3) yes C32 . C33 . H331 . 119.6 no C34 . C33 . H331 . 120.3 no C33 . C34 . C35 . 122.6(3) yes C33 . C34 . H341 . 119.2 no C35 . C34 . H341 . 118.2 no C30 . C35 . C34 . 116.6(3) yes C30 . C35 . C36 . 122.9(2) yes C34 . C35 . C36 . 120.5(2) yes C35 . C36 . C37 . 119.1(2) yes C35 . C36 . N39 . 119.4(2) yes C37 . C36 . N39 . 121.5(2) yes C36 . C37 . C38 . 111.8(3) yes C36 . C37 . H371 . 109.1 no C38 . C37 . H371 . 110.0 no C36 . C37 . H372 . 108.9 no C38 . C37 . H372 . 107.5 no H371 . C37 . H372 . 109.5 no C37 . C38 . H381 . 111.0 no C37 . C38 . H382 . 107.4 no H381 . C38 . H382 . 109.5 no C37 . C38 . H383 . 109.9 no H381 . C38 . H383 . 109.5 no H382 . C38 . H383 . 109.5 no Mn1 . N39 . C36 . 125.26(18) yes Mn1 . N39 . O40 . 116.25(15) yes C36 . N39 . O40 . 118.4(2) yes N39 . O40 . Mn3 . 114.82(14) yes Mn1 . O41 . C43 . 142.34(18) yes O42 . C43 . O41 . 125.6(3) yes O42 . C43 . C44 . 117.4(2) yes O41 . C43 . C44 . 117.0(2) yes C43 . C44 . C44 2_665 116.4(3) yes C43 . C44 . H441 . 107.9 no C44 2_665 C44 . H441 . 108.2 no C43 . C44 . H442 . 108.0 no C44 2_665 C44 . H442 . 106.8 no H441 . C44 . H442 . 109.5 no Mn2 . O45 . C46 . 123.27(19) yes Mn2 . O45 . H451 . 115.5 no C46 . O45 . H451 . 112.2 no O45 . C46 . C47 . 111.3(3) yes O45 . C46 . H461 . 109.7 no C47 . C46 . H461 . 108.7 no O45 . C46 . H462 . 108.7 no C47 . C46 . H462 . 109.0 no H461 . C46 . H462 . 109.5 no C46 . C47 . H471 . 111.2 no C46 . C47 . H472 . 108.8 no H471 . C47 . H472 . 109.5 no C46 . C47 . H473 . 108.4 no H471 . C47 . H473 . 109.5 no H472 . C47 . H473 . 109.5 no Mn3 . O51 . H511 . 120.1 no Mn3 . O51 . H512 . 119.9 no H511 . O51 . H512 . 120.0 no Mn3 . O48 . C490 . 142.4(4) yes Mn3 . O48 . H481 . 115.1 no C490 . O48 . H481 . 99.4 no O48 . C49 . C50 . 106.4(5) yes O48 . C49 . H491 . 109.7 no C50 . C49 . H491 . 109.7 no O48 . C49 . H492 . 109.8 no C50 . C49 . H492 . 111.7 no H491 . C49 . H492 . 109.5 no C49 . C50 . H501 . 107.7 no C49 . C50 . H502 . 111.3 no H501 . C50 . H502 . 109.5 no C49 . C50 . H503 . 109.3 no H501 . C50 . H503 . 109.5 no H502 . C50 . H503 . 109.5 no O48 . C490 . C500 . 110.3(6) yes O48 . C490 . H4901 . 110.6 no C500 . C490 . H4901 . 108.3 no O48 . C490 . H4902 . 109.5 no C500 . C490 . H4902 . 108.7 no H4901 . C490 . H4902 . 109.5 no C490 . C500 . H5001 . 111.7 no C490 . C500 . H5002 . 108.6 no H5001 . C500 . H5002 . 109.5 no C490 . C500 . H5003 . 108.1 no H5001 . C500 . H5003 . 109.5 no H5002 . C500 . H5003 . 109.5 no