# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Ian Fairlamb' _publ_contact_author_email ian.fairlamb@york.ac.uk loop_ _publ_author_name 'Jonathan Ward' 'Jason Lynam' 'James Moir' 'David Pena' 'Adrian Mountford' 'Ian Fairlamb' # Attachment '- ijsf1124.cif' data_ijsf1124 _database_code_depnum_ccdc_archive 'CCDC 887264' #TrackingRef '- ijsf1124.cif' _audit_creation_date 2011-12-21 _audit_creation_method ; Olex2 1.1 (compiled 2011.11.01 svn.r2039, GUI svn.r3906) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C18 H12 Mn N O7' _chemical_formula_sum 'C18 H12 Mn N O7' _chemical_formula_weight 409.23 _chemical_melting_point ? _chemical_oxdiff_formula 'C18 H12 Mn1 N1 O7' _chemical_oxdiff_usercomment 'Jonathan JSW 1-151-1' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' _cell_length_a 7.0000(4) _cell_length_b 11.2458(6) _cell_length_c 12.1356(8) _cell_angle_alpha 67.181(6) _cell_angle_beta 83.042(5) _cell_angle_gamma 86.381(4) _cell_volume 873.93(9) _cell_formula_units_Z 2 _cell_measurement_reflns_used 5796 _cell_measurement_temperature 110.00(10) _cell_measurement_theta_max 32.1860 _cell_measurement_theta_min 2.9261 _exptl_absorpt_coefficient_mu 0.797 _exptl_absorpt_correction_T_max 0.933 _exptl_absorpt_correction_T_min 0.891 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.555 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description irregular _exptl_crystal_F_000 416 _exptl_crystal_size_max 0.2161 _exptl_crystal_size_mid 0.1857 _exptl_crystal_size_min 0.0987 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0247 _diffrn_reflns_av_unetI/netI 0.0384 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 9348 _diffrn_reflns_theta_full 30.01 _diffrn_reflns_theta_max 32.26 _diffrn_reflns_theta_min 2.93 _diffrn_ambient_temperature 110.00(10) _diffrn_detector_area_resol_mean 16.1450 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.886 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega 15.00 56.00 1.0000 18.8700 omega____ theta____ kappa____ phi______ frames - 26.5735 -77.0000 -60.0000 41 #__ type_ start__ end____ width___ exp.time_ 2 omega 6.00 71.00 1.0000 18.8700 omega____ theta____ kappa____ phi______ frames - 26.5735 77.0000 150.0000 65 #__ type_ start__ end____ width___ exp.time_ 3 omega 1.00 93.00 1.0000 18.8700 omega____ theta____ kappa____ phi______ frames - 26.5735 77.0000 60.0000 92 #__ type_ start__ end____ width___ exp.time_ 4 omega -10.00 64.00 1.0000 18.8700 omega____ theta____ kappa____ phi______ frames - 26.5735 -99.0000 -120.0000 74 #__ type_ start__ end____ width___ exp.time_ 5 omega -7.00 94.00 1.0000 18.8700 omega____ theta____ kappa____ phi______ frames - 26.5735 19.0000 60.0000 101 #__ type_ start__ end____ width___ exp.time_ 6 omega -38.00 12.00 1.0000 18.8700 omega____ theta____ kappa____ phi______ frames - 26.5735 -77.0000 -60.0000 50 ; _diffrn_measurement_device_type 'SuperNova, Single source at offset), Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0715523000 _diffrn_orient_matrix_UB_12 -0.0493356000 _diffrn_orient_matrix_UB_13 0.0079517000 _diffrn_orient_matrix_UB_21 -0.0548353000 _diffrn_orient_matrix_UB_22 -0.0403841000 _diffrn_orient_matrix_UB_23 0.0530199000 _diffrn_orient_matrix_UB_31 -0.0479270000 _diffrn_orient_matrix_UB_32 -0.0248790000 _diffrn_orient_matrix_UB_33 -0.0345180000 _diffrn_radiation_monochromator mirror _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_source 'SuperNova (Mo) X-ray Source' _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _reflns_number_gt 4899 _reflns_number_total 5500 _reflns_odcompleteness_completeness 99.92 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 30.01 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; XL, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; Palatinus, L. & Chapuis, G. (2007). SUPERFLIP - a computer program for the solution of crystal structures by charge flipping in arbitrary dimensions. J. Appl. Cryst. 40, 786-790. ; _refine_diff_density_max 0.481 _refine_diff_density_min -0.418 _refine_diff_density_rms 0.066 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.062 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 245 _refine_ls_number_reflns 5500 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0322 _refine_ls_restrained_S_all 1.062 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.2801P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0796 _refine_ls_wR_factor_ref 0.0831 _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary iterative _atom_sites_solution_secondary difmap loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.57500(19) 0.99140(13) 0.64996(12) 0.0157(2) Uani 1 1 d . . . C2 C 0.2072(2) 0.95767(13) 0.71716(12) 0.0168(2) Uani 1 1 d . . . C3 C 0.42599(19) 1.07279(13) 0.81874(12) 0.0168(2) Uani 1 1 d . . . C4 C 0.65419(19) 0.85869(13) 0.86720(12) 0.0157(2) Uani 1 1 d . . . C5 C 0.43196(17) 0.74508(12) 0.78232(11) 0.0118(2) Uani 1 1 d . . . C6 C 0.52047(18) 0.70682(12) 0.69191(11) 0.0132(2) Uani 1 1 d . . . H6 H 0.5843 0.7676 0.6235 0.016 Uiso 1 1 calc R . . C7 C 0.51534(18) 0.57894(12) 0.70190(11) 0.0126(2) Uani 1 1 d . . . C8 C 0.42051(19) 0.48571(13) 0.80318(12) 0.0148(2) Uani 1 1 d . . . H8 H 0.4178 0.4005 0.8101 0.018 Uiso 1 1 calc R . . C9 C 0.32995(19) 0.52255(13) 0.89382(12) 0.0147(2) Uani 1 1 d . . . H9 H 0.2660 0.4612 0.9618 0.018 Uiso 1 1 calc R . . C10 C 0.33348(18) 0.65032(12) 0.88434(11) 0.0122(2) Uani 1 1 d . . . C11 C 0.23889(18) 0.69443(13) 0.97637(11) 0.0129(2) Uani 1 1 d . . . C12 C 0.12595(19) 0.61826(14) 1.08061(12) 0.0169(2) Uani 1 1 d . . . H12 H 0.1091 0.5316 1.0965 0.020 Uiso 1 1 calc R . . C13 C 0.03929(19) 0.67143(15) 1.16013(12) 0.0191(3) Uani 1 1 d . . . H13 H -0.0374 0.6215 1.2288 0.023 Uiso 1 1 calc R . . C14 C 0.0686(2) 0.80044(15) 1.13568(12) 0.0190(3) Uani 1 1 d . . . H14 H 0.0130 0.8385 1.1879 0.023 Uiso 1 1 calc R . . C15 C 0.18223(19) 0.87117(14) 1.03216(12) 0.0166(2) Uani 1 1 d . . . H15 H 0.2020 0.9576 1.0161 0.020 Uiso 1 1 calc R . . C16 C 0.63374(19) 0.42452(12) 0.61835(12) 0.0143(2) Uani 1 1 d . . . H16A H 0.5113 0.3885 0.6187 0.017 Uiso 1 1 calc R . . H16B H 0.6867 0.3737 0.6932 0.017 Uiso 1 1 calc R . . C17 C 0.77090(18) 0.42298(13) 0.51253(12) 0.0142(2) Uani 1 1 d . . . C18 C 0.9521(2) 0.28485(15) 0.43350(15) 0.0241(3) Uani 1 1 d . . . H18A H 0.8920 0.3183 0.3602 0.036 Uiso 1 1 calc R . . H18B H 0.9821 0.1948 0.4539 0.036 Uiso 1 1 calc R . . H18C H 1.0683 0.3307 0.4230 0.036 Uiso 1 1 calc R . . Mn1 Mn 0.43140(3) 0.922318(18) 0.794131(17) 0.01139(6) Uani 1 1 d . . . N1 N 0.26624(15) 0.82094(11) 0.95295(10) 0.0128(2) Uani 1 1 d . . . O1 O 0.66609(15) 1.03127(11) 0.55891(9) 0.0231(2) Uani 1 1 d . . . O2 O 0.07114(15) 0.97637(12) 0.67058(10) 0.0277(3) Uani 1 1 d . . . O3 O 0.42651(17) 1.16834(11) 0.83252(11) 0.0262(2) Uani 1 1 d . . . O4 O 0.79288(16) 0.81680(12) 0.90874(10) 0.0273(2) Uani 1 1 d . . . O5 O 0.60838(14) 0.55547(9) 0.60584(9) 0.01592(19) Uani 1 1 d . . . O6 O 0.82427(14) 0.51591(10) 0.42582(9) 0.0190(2) Uani 1 1 d . . . O7 O 0.82164(14) 0.30104(10) 0.52950(10) 0.0199(2) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0164(6) 0.0135(6) 0.0182(6) -0.0067(5) -0.0032(5) -0.0016(5) C2 0.0184(6) 0.0152(6) 0.0155(6) -0.0053(5) 0.0009(5) -0.0002(5) C3 0.0160(6) 0.0162(6) 0.0176(6) -0.0064(5) 0.0000(5) -0.0009(5) C4 0.0175(6) 0.0149(6) 0.0147(6) -0.0058(5) 0.0002(5) -0.0034(5) C5 0.0120(5) 0.0109(5) 0.0122(5) -0.0039(4) -0.0016(4) -0.0012(4) C6 0.0145(5) 0.0114(5) 0.0128(5) -0.0039(4) 0.0006(4) -0.0016(4) C7 0.0132(5) 0.0138(6) 0.0118(5) -0.0063(4) -0.0013(4) -0.0002(4) C8 0.0167(6) 0.0108(5) 0.0170(6) -0.0052(5) -0.0014(5) -0.0011(5) C9 0.0159(6) 0.0126(6) 0.0140(6) -0.0034(5) -0.0001(4) -0.0026(5) C10 0.0121(5) 0.0124(5) 0.0121(5) -0.0045(4) -0.0014(4) -0.0007(4) C11 0.0115(5) 0.0143(6) 0.0125(5) -0.0045(4) -0.0017(4) -0.0002(4) C12 0.0162(6) 0.0174(6) 0.0153(6) -0.0045(5) -0.0004(5) -0.0023(5) C13 0.0153(6) 0.0260(7) 0.0131(6) -0.0049(5) 0.0013(5) -0.0022(5) C14 0.0163(6) 0.0269(7) 0.0156(6) -0.0108(5) 0.0001(5) 0.0017(5) C15 0.0156(6) 0.0199(6) 0.0171(6) -0.0103(5) -0.0016(5) 0.0016(5) C16 0.0165(6) 0.0122(5) 0.0149(6) -0.0062(5) -0.0019(5) 0.0008(5) C17 0.0134(5) 0.0155(6) 0.0167(6) -0.0088(5) -0.0037(4) 0.0000(5) C18 0.0191(7) 0.0236(7) 0.0328(8) -0.0168(6) 0.0060(6) -0.0002(6) Mn1 0.01213(10) 0.00994(9) 0.01217(10) -0.00441(7) -0.00052(7) -0.00091(7) N1 0.0118(5) 0.0142(5) 0.0135(5) -0.0065(4) -0.0011(4) -0.0002(4) O1 0.0249(5) 0.0251(5) 0.0172(5) -0.0061(4) 0.0029(4) -0.0085(4) O2 0.0194(5) 0.0375(7) 0.0254(6) -0.0104(5) -0.0073(4) 0.0038(5) O3 0.0304(6) 0.0172(5) 0.0346(6) -0.0148(5) 0.0012(5) -0.0030(4) O4 0.0200(5) 0.0322(6) 0.0274(6) -0.0078(5) -0.0081(4) 0.0021(5) O5 0.0218(5) 0.0118(4) 0.0149(4) -0.0072(4) 0.0028(4) -0.0012(4) O6 0.0206(5) 0.0185(5) 0.0167(5) -0.0062(4) 0.0011(4) -0.0006(4) O7 0.0207(5) 0.0152(5) 0.0243(5) -0.0103(4) 0.0043(4) 0.0001(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 Mn1 1.8148(14) . ? C1 O1 1.1443(18) . ? C2 Mn1 1.8660(14) . ? C2 O2 1.1330(17) . ? C3 Mn1 1.8263(14) . ? C3 O3 1.1500(17) . ? C4 Mn1 1.8527(14) . ? C4 O4 1.1381(17) . ? C5 C6 1.3930(17) . ? C5 C10 1.4165(17) . ? C5 Mn1 2.0528(13) . ? C6 H6 0.9300 . ? C6 C7 1.3980(17) . ? C7 C8 1.3933(18) . ? C7 O5 1.3733(15) . ? C8 H8 0.9300 . ? C8 C9 1.3910(18) . ? C9 H9 0.9300 . ? C9 C10 1.3978(18) . ? C10 C11 1.4633(17) . ? C11 C12 1.4006(18) . ? C11 N1 1.3598(17) . ? C12 H12 0.9300 . ? C12 C13 1.3844(19) . ? C13 H13 0.9300 . ? C13 C14 1.387(2) . ? C14 H14 0.9300 . ? C14 C15 1.381(2) . ? C15 H15 0.9300 . ? C15 N1 1.3533(16) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C16 C17 1.5125(18) . ? C16 O5 1.4224(15) . ? C17 O6 1.2000(17) . ? C17 O7 1.3366(16) . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C18 O7 1.4524(17) . ? Mn1 N1 2.0672(11) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 C1 Mn1 177.89(12) . . ? O2 C2 Mn1 178.46(13) . . ? O3 C3 Mn1 178.41(13) . . ? O4 C4 Mn1 176.97(12) . . ? C6 C5 C10 117.74(11) . . ? C6 C5 Mn1 129.01(9) . . ? C10 C5 Mn1 113.19(9) . . ? C5 C6 H6 119.3 . . ? C5 C6 C7 121.37(12) . . ? C7 C6 H6 119.3 . . ? C8 C7 C6 120.66(12) . . ? O5 C7 C6 114.91(11) . . ? O5 C7 C8 124.42(12) . . ? C7 C8 H8 120.7 . . ? C9 C8 C7 118.69(12) . . ? C9 C8 H8 120.7 . . ? C8 C9 H9 119.5 . . ? C8 C9 C10 121.05(12) . . ? C10 C9 H9 119.5 . . ? C5 C10 C11 116.28(11) . . ? C9 C10 C5 120.47(12) . . ? C9 C10 C11 123.25(12) . . ? C12 C11 C10 125.37(12) . . ? N1 C11 C10 114.28(11) . . ? N1 C11 C12 120.34(12) . . ? C11 C12 H12 119.8 . . ? C13 C12 C11 120.31(13) . . ? C13 C12 H12 119.8 . . ? C12 C13 H13 120.5 . . ? C12 C13 C14 118.92(13) . . ? C14 C13 H13 120.5 . . ? C13 C14 H14 120.7 . . ? C15 C14 C13 118.55(13) . . ? C15 C14 H14 120.7 . . ? C14 C15 H15 118.4 . . ? N1 C15 C14 123.22(13) . . ? N1 C15 H15 118.4 . . ? H16A C16 H16B 108.5 . . ? C17 C16 H16A 110.3 . . ? C17 C16 H16B 110.3 . . ? O5 C16 H16A 110.3 . . ? O5 C16 H16B 110.3 . . ? O5 C16 C17 107.14(11) . . ? O6 C17 C16 125.77(12) . . ? O6 C17 O7 124.95(12) . . ? O7 C17 C16 109.27(11) . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O7 C18 H18A 109.5 . . ? O7 C18 H18B 109.5 . . ? O7 C18 H18C 109.5 . . ? C1 Mn1 C2 90.31(6) . . ? C1 Mn1 C3 92.67(6) . . ? C1 Mn1 C4 89.63(6) . . ? C1 Mn1 C5 91.98(5) . . ? C1 Mn1 N1 172.00(5) . . ? C2 Mn1 C5 86.12(5) . . ? C2 Mn1 N1 88.23(5) . . ? C3 Mn1 C2 95.63(6) . . ? C3 Mn1 C4 94.84(6) . . ? C3 Mn1 C5 175.02(6) . . ? C3 Mn1 N1 95.30(5) . . ? C4 Mn1 C2 169.52(6) . . ? C4 Mn1 C5 83.41(5) . . ? C4 Mn1 N1 90.38(5) . . ? C5 Mn1 N1 80.08(5) . . ? C11 N1 Mn1 116.07(8) . . ? C15 N1 C11 118.66(11) . . ? C15 N1 Mn1 125.26(9) . . ? C7 O5 C16 117.47(10) . . ? C17 O7 C18 115.27(11) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C2 Mn1 N1 C11 87.54(10) . . . . ? C2 Mn1 N1 C15 -91.08(11) . . . . ? C3 Mn1 N1 C11 -176.96(9) . . . . ? C3 Mn1 N1 C15 4.42(11) . . . . ? C4 Mn1 N1 C11 -82.06(10) . . . . ? C4 Mn1 N1 C15 99.31(11) . . . . ? C5 C6 C7 C8 0.14(19) . . . . ? C5 C6 C7 O5 179.89(11) . . . . ? C5 C10 C11 C12 176.44(12) . . . . ? C5 C10 C11 N1 -2.70(16) . . . . ? C5 Mn1 N1 C11 1.18(9) . . . . ? C5 Mn1 N1 C15 -177.44(11) . . . . ? C6 C5 C10 C9 1.31(18) . . . . ? C6 C5 C10 C11 -178.79(11) . . . . ? C6 C5 Mn1 C1 1.13(12) . . . . ? C6 C5 Mn1 C2 91.31(12) . . . . ? C6 C5 Mn1 C4 -88.27(12) . . . . ? C6 C5 Mn1 N1 -179.81(12) . . . . ? C6 C7 C8 C9 0.42(19) . . . . ? C6 C7 O5 C16 170.60(11) . . . . ? C7 C8 C9 C10 -0.09(19) . . . . ? C8 C7 O5 C16 -9.66(18) . . . . ? C8 C9 C10 C5 -0.79(19) . . . . ? C8 C9 C10 C11 179.32(12) . . . . ? C9 C10 C11 C12 -3.7(2) . . . . ? C9 C10 C11 N1 177.20(11) . . . . ? C10 C5 C6 C7 -0.99(18) . . . . ? C10 C5 Mn1 C1 178.38(9) . . . . ? C10 C5 Mn1 C2 -91.44(10) . . . . ? C10 C5 Mn1 C4 88.98(10) . . . . ? C10 C5 Mn1 N1 -2.56(9) . . . . ? C10 C11 C12 C13 -178.36(12) . . . . ? C10 C11 N1 C15 179.15(11) . . . . ? C10 C11 N1 Mn1 0.43(14) . . . . ? C11 C12 C13 C14 -1.0(2) . . . . ? C12 C11 N1 C15 -0.04(18) . . . . ? C12 C11 N1 Mn1 -178.76(9) . . . . ? C12 C13 C14 C15 0.5(2) . . . . ? C13 C14 C15 N1 0.2(2) . . . . ? C14 C15 N1 C11 -0.41(19) . . . . ? C14 C15 N1 Mn1 178.17(10) . . . . ? C16 C17 O7 C18 179.27(11) . . . . ? C17 C16 O5 C7 -169.27(10) . . . . ? Mn1 C5 C6 C7 176.15(9) . . . . ? Mn1 C5 C10 C9 -176.27(9) . . . . ? Mn1 C5 C10 C11 3.62(14) . . . . ? N1 C11 C12 C13 0.73(19) . . . . ? O5 C7 C8 C9 -179.30(11) . . . . ? O5 C16 C17 O6 -10.17(18) . . . . ? O5 C16 C17 O7 170.86(10) . . . . ? O6 C17 O7 C18 0.29(19) . . . . ? loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 0 -1 -1 0.0668 -0.0000 -1.0000 -1.0000 0.0414 -0.0126 0.0594 -1 1 1 0.0917 -1.0000 1.0000 1.0000 -0.1129 0.0675 -0.0115 0 1 0 0.0836 -0.0000 1.0000 0.0000 -0.0493 -0.0404 -0.0249 1 1 0 0.0682 1.0000 1.0000 0.0000 0.0222 -0.0952 -0.0728 0 1 1 0.0897 0.0000 1.0000 1.0000 -0.0414 0.0126 -0.0594 0 0 -1 0.0564 -0.0000 -0.0000 -1.0000 -0.0080 -0.0530 0.0345 1 0 1 0.0618 1.0000 0.0000 1.0000 0.0795 -0.0018 -0.0824 -1 0 -1 0.0908 -1.0000 -0.0000 -1.0000 -0.0795 0.0018 0.0824 -1 -1 -1 0.0938 -1.0000 -1.0000 -1.0000 -0.0302 0.0422 0.1073 0 0 1 0.0424 0.0000 0.0000 1.0000 0.0080 0.0530 -0.0345