# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_coden_Cambridge 222 _journal_volume ? _journal_page_first ? _journal_year ? loop_ _publ_author_name 'Dube, Koustubh' 'Harrop, Todd C' _publ_contact_author_name 'Prof. Todd C. Harrop' _publ_contact_author_email tharrop@uga.edu _publ_section_title ; Structure and Properties of a Rare Eight-Coordinate Mn(II) Complex that Demonstrates a High Water Relaxivity ; # Attachment '- complex1.cif' data_harrop37 _database_code_depnum_ccdc_archive 'CCDC 820460' #TrackingRef '- complex1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H35 Cl2 Mn N13 O8' _chemical_formula_weight 879.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.3455(6) _cell_length_b 21.1221(12) _cell_length_c 18.0690(10) _cell_angle_alpha 90.00 _cell_angle_beta 92.6490(10) _cell_angle_gamma 90.00 _cell_volume 3944.2(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9906 _cell_measurement_theta_min 2.234 _cell_measurement_theta_max 24.725 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.481 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1812 _exptl_absorpt_coefficient_mu 0.538 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8773 _exptl_absorpt_correction_T_max 0.9582 _exptl_absorpt_process_details 'BRUKER SADABS' _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX II' _diffrn_measurement_method 'OMEGA SCAN' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 53897 _diffrn_reflns_av_R_equivalents 0.0795 _diffrn_reflns_av_sigmaI/netI 0.0610 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.19 _diffrn_reflns_theta_max 28.26 _reflns_number_total 9736 _reflns_number_gt 4985 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+2.6880P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9736 _refine_ls_number_parameters 523 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1381 _refine_ls_R_factor_gt 0.0647 _refine_ls_wR_factor_ref 0.2102 _refine_ls_wR_factor_gt 0.1670 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.34133(6) 0.70815(3) 0.11694(3) 0.04252(18) Uani 1 1 d . . . N1 N 0.1339(3) 0.70708(15) 0.06246(18) 0.0466(8) Uani 1 1 d . . . N2 N -0.0414(3) 0.65685(18) 0.01880(18) 0.0523(9) Uani 1 1 d . . . N3 N 0.2349(3) 0.60130(15) 0.12668(18) 0.0436(7) Uani 1 1 d . . . N4 N 0.4680(3) 0.62600(15) 0.18197(17) 0.0438(7) Uani 1 1 d . . . N5 N 0.5468(3) 0.74464(16) 0.14615(18) 0.0476(8) Uani 1 1 d . . . N6 N 0.7527(3) 0.72244(17) 0.17344(19) 0.0519(9) Uani 1 1 d . . . N7 N 0.2471(3) 0.71831(16) 0.23116(18) 0.0499(8) Uani 1 1 d . . . N8 N 0.1110(4) 0.76989(17) 0.3008(2) 0.0587(10) Uani 1 1 d . . . N9 N 0.2757(3) 0.81921(16) 0.13972(18) 0.0478(8) Uani 1 1 d . . . N10 N 0.3688(3) 0.78432(15) 0.01320(18) 0.0459(8) Uani 1 1 d . . . N11 N 0.4237(3) 0.65818(15) 0.01564(18) 0.0508(8) Uani 1 1 d . . . N12 N 0.4799(3) 0.65837(16) -0.10123(18) 0.0503(8) Uani 1 1 d . . . N13 N 0.0523(6) 0.4102(3) 0.3709(5) 0.143(3) Uani 1 1 d . . . C1 C 0.0477(4) 0.7494(2) 0.0318(2) 0.0567(11) Uani 1 1 d . . . H1 H 0.0614 0.7929 0.0292 0.068 Uiso 1 1 calc R . . C2 C -0.0600(4) 0.7196(2) 0.0058(2) 0.0603(12) Uani 1 1 d . . . H2 H -0.1331 0.7383 -0.0167 0.072 Uiso 1 1 calc R . . C3 C -0.1346(5) 0.6070(3) -0.0029(3) 0.0769(15) Uani 1 1 d . . . H3A H -0.2098 0.6258 -0.0271 0.115 Uiso 1 1 calc R . . H3B H -0.1594 0.5845 0.0404 0.115 Uiso 1 1 calc R . . H3C H -0.0955 0.5781 -0.0362 0.115 Uiso 1 1 calc R . . C4 C 0.0764(4) 0.6508(2) 0.0542(2) 0.0459(9) Uani 1 1 d . . . C5 C 0.1305(4) 0.59441(19) 0.0871(2) 0.0453(9) Uani 1 1 d . . . H5 H 0.0916 0.5550 0.0800 0.054 Uiso 1 1 calc R . . C6 C 0.2922(4) 0.55334(18) 0.1707(2) 0.0437(9) Uani 1 1 d . . . C7 C 0.2310(4) 0.4972(2) 0.1901(2) 0.0536(10) Uani 1 1 d . . . H7 H 0.1492 0.4876 0.1697 0.064 Uiso 1 1 calc R . . C8 C 0.2927(5) 0.4557(2) 0.2400(3) 0.0586(11) Uani 1 1 d . . . H8 H 0.2523 0.4181 0.2525 0.070 Uiso 1 1 calc R . . C9 C 0.4131(5) 0.4701(2) 0.2709(3) 0.0598(12) Uani 1 1 d . . . H9 H 0.4531 0.4423 0.3048 0.072 Uiso 1 1 calc R . . C10 C 0.4747(4) 0.5251(2) 0.2523(2) 0.0533(10) Uani 1 1 d . . . H10 H 0.5562 0.5343 0.2734 0.064 Uiso 1 1 calc R . . C11 C 0.4157(4) 0.56686(17) 0.2020(2) 0.0425(9) Uani 1 1 d . . . C12 C 0.5874(4) 0.63839(19) 0.1914(2) 0.0453(9) Uani 1 1 d . . . H12 H 0.6457 0.6084 0.2105 0.054 Uiso 1 1 calc R . . C13 C 0.6288(4) 0.70046(19) 0.1714(2) 0.0444(9) Uani 1 1 d . . . C14 C 0.8693(4) 0.6877(3) 0.1981(3) 0.0698(13) Uani 1 1 d . . . H14A H 0.8460 0.6458 0.2130 0.105 Uiso 1 1 calc R . . H14B H 0.9112 0.7094 0.2393 0.105 Uiso 1 1 calc R . . H14C H 0.9273 0.6852 0.1582 0.105 Uiso 1 1 calc R . . C15 C 0.7472(5) 0.7826(2) 0.1484(3) 0.0622(12) Uani 1 1 d . . . H15 H 0.8171 0.8097 0.1436 0.075 Uiso 1 1 calc R . . C16 C 0.6214(4) 0.7962(2) 0.1318(3) 0.0562(11) Uani 1 1 d . . . H16 H 0.5904 0.8347 0.1133 0.067 Uiso 1 1 calc R . . C17 C 0.2096(4) 0.6803(2) 0.2863(2) 0.0563(11) Uani 1 1 d . . . H17 H 0.2370 0.6387 0.2934 0.068 Uiso 1 1 calc R . . C18 C 0.1266(5) 0.7108(2) 0.3302(2) 0.0616(12) Uani 1 1 d . . . H18 H 0.0882 0.6947 0.3717 0.074 Uiso 1 1 calc R . . C19 C 0.0243(6) 0.8194(3) 0.3270(3) 0.093(2) Uani 1 1 d . . . H19A H -0.0170 0.8047 0.3703 0.140 Uiso 1 1 calc R . . H19B H -0.0404 0.8289 0.2888 0.140 Uiso 1 1 calc R . . H19C H 0.0735 0.8568 0.3389 0.140 Uiso 1 1 calc R . . C20 C 0.1862(4) 0.7729(2) 0.2412(2) 0.0489(10) Uani 1 1 d . . . C21 C 0.2010(4) 0.8264(2) 0.1929(2) 0.0517(10) Uani 1 1 d . . . H21 H 0.1579 0.8644 0.2002 0.062 Uiso 1 1 calc R . . C22 C 0.2990(4) 0.86852(18) 0.0890(2) 0.0473(9) Uani 1 1 d . . . C23 C 0.2828(4) 0.9329(2) 0.1044(3) 0.0585(11) Uani 1 1 d . . . H23 H 0.2543 0.9455 0.1502 0.070 Uiso 1 1 calc R . . C24 C 0.3091(5) 0.9773(2) 0.0518(3) 0.0676(13) Uani 1 1 d . . . H24 H 0.2963 1.0200 0.0616 0.081 Uiso 1 1 calc R . . C25 C 0.3543(5) 0.9589(2) -0.0154(3) 0.0685(13) Uani 1 1 d . . . H25 H 0.3718 0.9894 -0.0507 0.082 Uiso 1 1 calc R . . C26 C 0.3741(4) 0.8955(2) -0.0311(3) 0.0576(11) Uani 1 1 d . . . H26 H 0.4051 0.8836 -0.0765 0.069 Uiso 1 1 calc R . . C27 C 0.3475(4) 0.84985(18) 0.0213(2) 0.0464(9) Uani 1 1 d . . . C28 C 0.4069(4) 0.75999(19) -0.0461(2) 0.0469(9) Uani 1 1 d . . . H28 H 0.4161 0.7842 -0.0886 0.056 Uiso 1 1 calc R . . C29 C 0.4354(4) 0.69329(19) -0.0450(2) 0.0462(9) Uani 1 1 d . . . C30 C 0.5019(5) 0.6791(2) -0.1769(2) 0.0711(14) Uani 1 1 d . . . H30A H 0.5332 0.6441 -0.2049 0.107 Uiso 1 1 calc R . . H30B H 0.5647 0.7126 -0.1757 0.107 Uiso 1 1 calc R . . H30C H 0.4221 0.6942 -0.1997 0.107 Uiso 1 1 calc R . . C31 C 0.4991(5) 0.5988(2) -0.0746(2) 0.0598(12) Uani 1 1 d . . . H31 H 0.5303 0.5642 -0.1003 0.072 Uiso 1 1 calc R . . C32 C 0.4639(5) 0.5995(2) -0.0033(3) 0.0620(12) Uani 1 1 d . . . H32 H 0.4669 0.5646 0.0282 0.074 Uiso 1 1 calc R . . C33 C 0.0351(8) 0.5313(3) 0.3762(6) 0.139(3) Uani 1 1 d . . . C34 C 0.0467(6) 0.4629(4) 0.3748(5) 0.108(2) Uani 1 1 d . . . O1 O 0.7099(4) 0.5190(2) 0.1172(3) 0.1072(14) Uani 1 1 d . . . O2 O 0.8814(8) 0.5211(5) 0.1966(5) 0.244(5) Uani 1 1 d . . . O3 O 0.8982(5) 0.4626(2) 0.0982(3) 0.1233(18) Uani 1 1 d . . . O4 O 0.7577(5) 0.4314(3) 0.1871(3) 0.142(2) Uani 1 1 d . . . O5 O 0.2539(7) 0.2742(3) 0.6322(4) 0.177(3) Uani 1 1 d . . . O6 O 0.3098(6) 0.3384(5) 0.5362(3) 0.203(4) Uani 1 1 d . . . O7 O 0.3713(11) 0.3584(5) 0.6481(3) 0.270(6) Uani 1 1 d . . . O8 O 0.1700(11) 0.3625(5) 0.6149(8) 0.392(11) Uani 1 1 d . . . Cl1 Cl 0.81161(14) 0.48210(7) 0.15052(8) 0.0783(4) Uani 1 1 d . . . Cl2 Cl 0.27322(16) 0.33444(7) 0.60568(9) 0.0894(5) 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 Mn1 0.0422(3) 0.0434(3) 0.0425(3) 0.0000(3) 0.0077(2) -0.0012(3) N1 0.0462(19) 0.0474(18) 0.0464(18) 0.0031(15) 0.0025(15) 0.0008(16) N2 0.047(2) 0.065(2) 0.0449(19) 0.0058(17) -0.0025(15) -0.0046(17) N3 0.0402(18) 0.0440(18) 0.0468(18) 0.0022(14) 0.0055(15) -0.0008(14) N4 0.0426(18) 0.0431(18) 0.0459(18) 0.0018(14) 0.0031(14) -0.0046(14) N5 0.0423(18) 0.0488(19) 0.0518(19) -0.0005(16) 0.0049(15) -0.0039(15) N6 0.0390(19) 0.063(2) 0.054(2) -0.0068(17) 0.0061(15) -0.0108(16) N7 0.054(2) 0.052(2) 0.0442(18) -0.0018(15) 0.0107(16) -0.0010(16) N8 0.068(2) 0.055(2) 0.056(2) -0.0103(17) 0.0279(19) -0.0097(18) N9 0.0495(19) 0.0482(19) 0.0467(19) -0.0045(15) 0.0109(16) -0.0003(15) N10 0.0473(19) 0.0434(18) 0.0475(18) 0.0009(15) 0.0082(15) 0.0016(14) N11 0.063(2) 0.0430(18) 0.0479(19) -0.0009(15) 0.0145(17) -0.0016(16) N12 0.056(2) 0.054(2) 0.0410(18) -0.0069(16) 0.0067(16) -0.0014(16) N13 0.090(4) 0.087(4) 0.252(9) -0.002(5) 0.021(5) 0.016(4) C1 0.062(3) 0.053(2) 0.055(2) 0.008(2) 0.002(2) 0.007(2) C2 0.050(3) 0.082(4) 0.049(2) 0.008(2) -0.003(2) 0.012(2) C3 0.062(3) 0.091(4) 0.076(3) 0.010(3) -0.015(3) -0.025(3) C4 0.042(2) 0.057(2) 0.040(2) 0.0015(18) 0.0048(17) 0.0008(18) C5 0.042(2) 0.046(2) 0.048(2) -0.0024(18) 0.0026(18) -0.0066(17) C6 0.043(2) 0.040(2) 0.049(2) 0.0019(17) 0.0094(17) 0.0018(17) C7 0.047(2) 0.047(2) 0.067(3) 0.001(2) 0.009(2) -0.0040(19) C8 0.063(3) 0.040(2) 0.074(3) 0.010(2) 0.014(2) -0.002(2) C9 0.069(3) 0.051(3) 0.060(3) 0.015(2) 0.007(2) 0.011(2) C10 0.050(2) 0.056(3) 0.053(2) 0.007(2) -0.001(2) 0.003(2) C11 0.046(2) 0.038(2) 0.044(2) 0.0024(16) 0.0080(17) 0.0013(16) C12 0.043(2) 0.051(2) 0.042(2) -0.0002(18) 0.0031(17) 0.0032(18) C13 0.039(2) 0.052(2) 0.043(2) -0.0074(18) 0.0057(16) -0.0052(17) C14 0.041(2) 0.091(4) 0.077(3) -0.003(3) 0.004(2) -0.008(2) C15 0.058(3) 0.059(3) 0.070(3) -0.007(2) 0.014(2) -0.021(2) C16 0.057(3) 0.049(2) 0.062(3) -0.002(2) 0.008(2) -0.013(2) C17 0.067(3) 0.057(3) 0.045(2) 0.001(2) 0.006(2) -0.001(2) C18 0.075(3) 0.063(3) 0.047(2) -0.002(2) 0.015(2) -0.012(2) C19 0.116(5) 0.067(3) 0.102(4) -0.011(3) 0.069(4) -0.001(3) C20 0.054(2) 0.050(2) 0.043(2) -0.0085(18) 0.0094(18) -0.0087(19) C21 0.057(3) 0.047(2) 0.052(2) -0.0086(19) 0.011(2) -0.0028(19) C22 0.043(2) 0.042(2) 0.057(2) 0.0002(19) 0.0082(18) -0.0054(17) C23 0.054(3) 0.048(2) 0.074(3) -0.012(2) 0.010(2) -0.003(2) C24 0.069(3) 0.040(2) 0.094(4) -0.001(2) 0.014(3) -0.002(2) C25 0.071(3) 0.054(3) 0.082(4) 0.016(2) 0.014(3) -0.004(2) C26 0.059(3) 0.057(3) 0.058(3) 0.011(2) 0.013(2) -0.001(2) C27 0.044(2) 0.040(2) 0.056(2) -0.0004(18) 0.0080(18) -0.0019(17) C28 0.049(2) 0.052(2) 0.040(2) 0.0012(18) 0.0062(17) -0.0015(18) C29 0.046(2) 0.048(2) 0.046(2) -0.0046(18) 0.0080(18) -0.0007(17) C30 0.096(4) 0.077(3) 0.042(2) -0.003(2) 0.012(2) 0.008(3) C31 0.076(3) 0.048(2) 0.057(3) -0.009(2) 0.013(2) 0.006(2) C32 0.080(3) 0.047(2) 0.061(3) 0.002(2) 0.014(2) 0.002(2) C33 0.111(6) 0.071(4) 0.234(10) -0.012(5) -0.004(6) 0.006(4) C34 0.062(4) 0.098(5) 0.165(7) -0.007(5) 0.018(4) 0.005(4) O1 0.092(3) 0.091(3) 0.139(4) 0.032(3) 0.022(3) 0.025(2) O2 0.173(7) 0.299(11) 0.251(9) -0.136(8) -0.065(6) -0.016(7) O3 0.135(4) 0.103(3) 0.139(4) 0.033(3) 0.074(3) 0.040(3) O4 0.104(4) 0.153(5) 0.172(5) 0.102(4) 0.041(3) 0.011(3) O5 0.206(7) 0.102(4) 0.214(7) 0.030(4) -0.078(6) -0.050(4) O6 0.136(5) 0.387(12) 0.089(4) -0.054(5) 0.035(4) -0.059(6) O7 0.405(13) 0.321(10) 0.086(4) -0.052(5) 0.023(6) -0.284(10) O8 0.330(13) 0.310(12) 0.57(2) 0.255(14) 0.352(15) 0.246(11) Cl1 0.0685(8) 0.0813(9) 0.0863(9) 0.0039(7) 0.0152(7) 0.0024(7) Cl2 0.0992(11) 0.0815(10) 0.0902(10) -0.0188(8) 0.0347(9) -0.0282(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 N5 2.300(3) . ? Mn1 N11 2.310(3) . ? Mn1 N1 2.319(3) . ? Mn1 N7 2.333(3) . ? Mn1 N4 2.443(3) . ? Mn1 N9 2.482(3) . ? Mn1 N10 2.496(3) . ? Mn1 N3 2.521(3) . ? N1 C4 1.334(5) . ? N1 C1 1.362(5) . ? N2 C4 1.356(5) . ? N2 C2 1.358(6) . ? N2 C3 1.469(6) . ? N3 C5 1.276(5) . ? N3 C6 1.402(5) . ? N4 C12 1.266(5) . ? N4 C11 1.415(5) . ? N5 C13 1.327(5) . ? N5 C16 1.366(5) . ? N6 C15 1.349(6) . ? N6 C13 1.362(5) . ? N6 C14 1.464(6) . ? N7 C20 1.331(5) . ? N7 C17 1.351(5) . ? N8 C20 1.359(5) . ? N8 C18 1.362(6) . ? N8 C19 1.470(6) . ? N9 C21 1.270(5) . ? N9 C22 1.415(5) . ? N10 C28 1.268(5) . ? N10 C27 1.410(5) . ? N11 C29 1.333(5) . ? N11 C32 1.357(5) . ? N12 C29 1.354(5) . ? N12 C31 1.359(5) . ? N12 C30 1.463(5) . ? N13 C34 1.117(8) . ? C1 C2 1.346(6) . ? C1 H1 0.9300 . ? C2 H2 0.9300 . ? C3 H3A 0.9600 . ? C3 H3B 0.9600 . ? C3 H3C 0.9600 . ? C4 C5 1.434(6) . ? C5 H5 0.9300 . ? C6 C7 1.396(5) . ? C6 C11 1.403(5) . ? C7 C8 1.391(6) . ? C7 H7 0.9300 . ? C8 C9 1.375(6) . ? C8 H8 0.9300 . ? C9 C10 1.375(6) . ? C9 H9 0.9300 . ? C10 C11 1.387(5) . ? C10 H10 0.9300 . ? C12 C13 1.431(6) . ? C12 H12 0.9300 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.354(6) . ? C15 H15 0.9300 . ? C16 H16 0.9300 . ? C17 C18 1.358(6) . ? C17 H17 0.9300 . ? C18 H18 0.9300 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.441(6) . ? C21 H21 0.9300 . ? C22 C23 1.399(6) . ? C22 C27 1.401(5) . ? C23 C24 1.372(6) . ? C23 H23 0.9300 . ? C24 C25 1.377(7) . ? C24 H24 0.9300 . ? C25 C26 1.386(6) . ? C25 H25 0.9300 . ? C26 C27 1.388(6) . ? C26 H26 0.9300 . ? C28 C29 1.439(6) . ? C28 H28 0.9300 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C32 1.354(6) . ? C31 H31 0.9300 . ? C32 H32 0.9300 . ? C33 C34 1.450(10) . ? O1 Cl1 1.421(4) . ? O2 Cl1 1.355(7) . ? O3 Cl1 1.394(4) . ? O4 Cl1 1.390(4) . ? O5 Cl2 1.378(6) . ? O6 Cl2 1.330(5) . ? O7 Cl2 1.342(7) . ? O8 Cl2 1.239(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Mn1 N11 87.94(12) . . ? N5 Mn1 N1 158.14(12) . . ? N11 Mn1 N1 91.56(12) . . ? N5 Mn1 N7 100.70(12) . . ? N11 Mn1 N7 158.08(12) . . ? N1 Mn1 N7 87.72(12) . . ? N5 Mn1 N4 69.99(11) . . ? N11 Mn1 N4 81.21(11) . . ? N1 Mn1 N4 131.50(11) . . ? N7 Mn1 N4 82.91(12) . . ? N5 Mn1 N9 84.38(12) . . ? N11 Mn1 N9 132.62(11) . . ? N1 Mn1 N9 79.92(11) . . ? N7 Mn1 N9 68.76(11) . . ? N4 Mn1 N9 137.42(11) . . ? N5 Mn1 N10 79.64(12) . . ? N11 Mn1 N10 68.93(11) . . ? N1 Mn1 N10 79.80(11) . . ? N7 Mn1 N10 132.21(11) . . ? N4 Mn1 N10 137.88(11) . . ? N9 Mn1 N10 63.69(10) . . ? N5 Mn1 N3 133.32(11) . . ? N11 Mn1 N3 79.89(11) . . ? N1 Mn1 N3 67.82(11) . . ? N7 Mn1 N3 79.57(11) . . ? N4 Mn1 N3 63.69(10) . . ? N9 Mn1 N3 135.33(11) . . ? N10 Mn1 N3 134.00(11) . . ? C4 N1 C1 105.0(4) . . ? C4 N1 Mn1 117.1(3) . . ? C1 N1 Mn1 137.9(3) . . ? C4 N2 C2 106.9(4) . . ? C4 N2 C3 128.5(4) . . ? C2 N2 C3 124.6(4) . . ? C5 N3 C6 124.0(3) . . ? C5 N3 Mn1 115.1(3) . . ? C6 N3 Mn1 120.8(2) . . ? C12 N4 C11 122.0(3) . . ? C12 N4 Mn1 114.6(3) . . ? C11 N4 Mn1 123.1(2) . . ? C13 N5 C16 105.6(3) . . ? C13 N5 Mn1 114.3(3) . . ? C16 N5 Mn1 138.4(3) . . ? C15 N6 C13 106.7(4) . . ? C15 N6 C14 126.5(4) . . ? C13 N6 C14 126.8(4) . . ? C20 N7 C17 105.1(3) . . ? C20 N7 Mn1 114.9(3) . . ? C17 N7 Mn1 138.1(3) . . ? C20 N8 C18 106.8(4) . . ? C20 N8 C19 127.0(4) . . ? C18 N8 C19 126.1(4) . . ? C21 N9 C22 121.9(4) . . ? C21 N9 Mn1 114.8(3) . . ? C22 N9 Mn1 122.2(2) . . ? C28 N10 C27 122.8(3) . . ? C28 N10 Mn1 115.1(3) . . ? C27 N10 Mn1 122.1(2) . . ? C29 N11 C32 105.1(3) . . ? C29 N11 Mn1 116.6(3) . . ? C32 N11 Mn1 138.3(3) . . ? C29 N12 C31 106.7(3) . . ? C29 N12 C30 127.7(4) . . ? C31 N12 C30 125.6(4) . . ? C2 C1 N1 110.5(4) . . ? C2 C1 H1 124.7 . . ? N1 C1 H1 124.7 . . ? C1 C2 N2 106.7(4) . . ? C1 C2 H2 126.6 . . ? N2 C2 H2 126.6 . . ? N2 C3 H3A 109.5 . . ? N2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? N2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? N1 C4 N2 110.8(4) . . ? N1 C4 C5 122.0(4) . . ? N2 C4 C5 126.8(4) . . ? N3 C5 C4 116.2(4) . . ? N3 C5 H5 121.9 . . ? C4 C5 H5 121.9 . . ? C7 C6 N3 124.8(4) . . ? C7 C6 C11 119.1(4) . . ? N3 C6 C11 115.8(3) . . ? C8 C7 C6 119.9(4) . . ? C8 C7 H7 120.1 . . ? C6 C7 H7 120.1 . . ? C9 C8 C7 120.3(4) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C8 C9 C10 120.5(4) . . ? C8 C9 H9 119.7 . . ? C10 C9 H9 119.7 . . ? C9 C10 C11 120.2(4) . . ? C9 C10 H10 119.9 . . ? C11 C10 H10 119.9 . . ? C10 C11 C6 120.0(4) . . ? C10 C11 N4 124.5(4) . . ? C6 C11 N4 115.4(3) . . ? N4 C12 C13 117.2(4) . . ? N4 C12 H12 121.4 . . ? C13 C12 H12 121.4 . . ? N5 C13 N6 110.8(4) . . ? N5 C13 C12 122.5(3) . . ? N6 C13 C12 126.7(4) . . ? N6 C14 H14A 109.5 . . ? N6 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? N6 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N6 C15 C16 107.4(4) . . ? N6 C15 H15 126.3 . . ? C16 C15 H15 126.3 . . ? C15 C16 N5 109.5(4) . . ? C15 C16 H16 125.2 . . ? N5 C16 H16 125.2 . . ? N7 C17 C18 111.1(4) . . ? N7 C17 H17 124.5 . . ? C18 C17 H17 124.5 . . ? C17 C18 N8 105.9(4) . . ? C17 C18 H18 127.0 . . ? N8 C18 H18 127.0 . . ? N8 C19 H19A 109.5 . . ? N8 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N8 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N7 C20 N8 111.1(4) . . ? N7 C20 C21 122.2(4) . . ? N8 C20 C21 126.7(4) . . ? N9 C21 C20 116.7(4) . . ? N9 C21 H21 121.6 . . ? C20 C21 H21 121.6 . . ? C23 C22 C27 119.9(4) . . ? C23 C22 N9 124.2(4) . . ? C27 C22 N9 115.9(3) . . ? C24 C23 C22 119.9(4) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C23 C24 C25 120.2(4) . . ? C23 C24 H24 119.9 . . ? C25 C24 H24 119.9 . . ? C24 C25 C26 120.8(4) . . ? C24 C25 H25 119.6 . . ? C26 C25 H25 119.6 . . ? C25 C26 C27 119.7(4) . . ? C25 C26 H26 120.1 . . ? C27 C26 H26 120.1 . . ? C26 C27 C22 119.4(4) . . ? C26 C27 N10 125.1(4) . . ? C22 C27 N10 115.5(3) . . ? N10 C28 C29 117.1(4) . . ? N10 C28 H28 121.4 . . ? C29 C28 H28 121.4 . . ? N11 C29 N12 111.2(3) . . ? N11 C29 C28 122.0(3) . . ? N12 C29 C28 126.8(4) . . ? N12 C30 H30A 109.5 . . ? N12 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? N12 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 N12 106.6(4) . . ? C32 C31 H31 126.7 . . ? N12 C31 H31 126.7 . . ? C31 C32 N11 110.4(4) . . ? C31 C32 H32 124.8 . . ? N11 C32 H32 124.8 . . ? N13 C34 C33 176.9(10) . . ? O2 Cl1 O4 113.0(6) . . ? O2 Cl1 O3 104.8(5) . . ? O4 Cl1 O3 112.3(3) . . ? O2 Cl1 O1 106.9(5) . . ? O4 Cl1 O1 108.6(3) . . ? O3 Cl1 O1 111.2(3) . . ? O8 Cl2 O6 112.4(7) . . ? O8 Cl2 O7 112.1(9) . . ? O6 Cl2 O7 106.0(4) . . ? O8 Cl2 O5 104.8(6) . . ? O6 Cl2 O5 116.0(5) . . ? O7 Cl2 O5 105.5(5) . . ? 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 N5 Mn1 N1 C4 156.7(3) . . . . ? N11 Mn1 N1 C4 68.3(3) . . . . ? N7 Mn1 N1 C4 -89.8(3) . . . . ? N4 Mn1 N1 C4 -11.3(3) . . . . ? N9 Mn1 N1 C4 -158.6(3) . . . . ? N10 Mn1 N1 C4 136.6(3) . . . . ? N3 Mn1 N1 C4 -10.1(3) . . . . ? N5 Mn1 N1 C1 -20.5(6) . . . . ? N11 Mn1 N1 C1 -108.8(4) . . . . ? N7 Mn1 N1 C1 93.1(4) . . . . ? N4 Mn1 N1 C1 171.6(4) . . . . ? N9 Mn1 N1 C1 24.3(4) . . . . ? N10 Mn1 N1 C1 -40.5(4) . . . . ? N3 Mn1 N1 C1 172.8(4) . . . . ? N5 Mn1 N3 C5 -161.8(3) . . . . ? N11 Mn1 N3 C5 -84.4(3) . . . . ? N1 Mn1 N3 C5 11.5(3) . . . . ? N7 Mn1 N3 C5 103.3(3) . . . . ? N4 Mn1 N3 C5 -169.5(3) . . . . ? N9 Mn1 N3 C5 58.6(3) . . . . ? N10 Mn1 N3 C5 -37.2(3) . . . . ? N5 Mn1 N3 C6 15.8(3) . . . . ? N11 Mn1 N3 C6 93.2(3) . . . . ? N1 Mn1 N3 C6 -170.9(3) . . . . ? N7 Mn1 N3 C6 -79.1(3) . . . . ? N4 Mn1 N3 C6 8.1(3) . . . . ? N9 Mn1 N3 C6 -123.9(3) . . . . ? N10 Mn1 N3 C6 140.4(3) . . . . ? N5 Mn1 N4 C12 -9.2(3) . . . . ? N11 Mn1 N4 C12 81.8(3) . . . . ? N1 Mn1 N4 C12 166.0(3) . . . . ? N7 Mn1 N4 C12 -113.4(3) . . . . ? N9 Mn1 N4 C12 -65.8(3) . . . . ? N10 Mn1 N4 C12 37.3(3) . . . . ? N3 Mn1 N4 C12 164.8(3) . . . . ? N5 Mn1 N4 C11 176.0(3) . . . . ? N11 Mn1 N4 C11 -93.0(3) . . . . ? N1 Mn1 N4 C11 -8.7(3) . . . . ? N7 Mn1 N4 C11 71.9(3) . . . . ? N9 Mn1 N4 C11 119.4(3) . . . . ? N10 Mn1 N4 C11 -137.4(3) . . . . ? N3 Mn1 N4 C11 -9.9(3) . . . . ? N11 Mn1 N5 C13 -71.6(3) . . . . ? N1 Mn1 N5 C13 -160.6(3) . . . . ? N7 Mn1 N5 C13 88.1(3) . . . . ? N4 Mn1 N5 C13 9.8(3) . . . . ? N9 Mn1 N5 C13 155.2(3) . . . . ? N10 Mn1 N5 C13 -140.5(3) . . . . ? N3 Mn1 N5 C13 2.4(3) . . . . ? N11 Mn1 N5 C16 90.7(4) . . . . ? N1 Mn1 N5 C16 1.7(6) . . . . ? N7 Mn1 N5 C16 -109.6(4) . . . . ? N4 Mn1 N5 C16 172.1(4) . . . . ? N9 Mn1 N5 C16 -42.5(4) . . . . ? N10 Mn1 N5 C16 21.7(4) . . . . ? N3 Mn1 N5 C16 164.7(4) . . . . ? N5 Mn1 N7 C20 92.5(3) . . . . ? N11 Mn1 N7 C20 -155.7(3) . . . . ? N1 Mn1 N7 C20 -67.2(3) . . . . ? N4 Mn1 N7 C20 160.5(3) . . . . ? N9 Mn1 N7 C20 12.9(3) . . . . ? N10 Mn1 N7 C20 6.9(4) . . . . ? N3 Mn1 N7 C20 -135.0(3) . . . . ? N5 Mn1 N7 C17 -106.4(4) . . . . ? N11 Mn1 N7 C17 5.4(7) . . . . ? N1 Mn1 N7 C17 93.9(4) . . . . ? N4 Mn1 N7 C17 -38.4(4) . . . . ? N9 Mn1 N7 C17 173.9(5) . . . . ? N10 Mn1 N7 C17 167.9(4) . . . . ? N3 Mn1 N7 C17 26.0(4) . . . . ? N5 Mn1 N9 C21 -117.4(3) . . . . ? N11 Mn1 N9 C21 160.6(3) . . . . ? N1 Mn1 N9 C21 77.8(3) . . . . ? N7 Mn1 N9 C21 -13.6(3) . . . . ? N4 Mn1 N9 C21 -65.4(3) . . . . ? N10 Mn1 N9 C21 161.4(3) . . . . ? N3 Mn1 N9 C21 34.3(4) . . . . ? N5 Mn1 N9 C22 74.2(3) . . . . ? N11 Mn1 N9 C22 -7.7(4) . . . . ? N1 Mn1 N9 C22 -90.5(3) . . . . ? N7 Mn1 N9 C22 178.0(3) . . . . ? N4 Mn1 N9 C22 126.3(3) . . . . ? N10 Mn1 N9 C22 -7.0(3) . . . . ? N3 Mn1 N9 C22 -134.0(3) . . . . ? N5 Mn1 N10 C28 95.5(3) . . . . ? N11 Mn1 N10 C28 3.7(3) . . . . ? N1 Mn1 N10 C28 -91.9(3) . . . . ? N7 Mn1 N10 C28 -169.4(3) . . . . ? N4 Mn1 N10 C28 51.7(3) . . . . ? N9 Mn1 N10 C28 -175.7(3) . . . . ? N3 Mn1 N10 C28 -46.9(3) . . . . ? N5 Mn1 N10 C27 -82.4(3) . . . . ? N11 Mn1 N10 C27 -174.2(3) . . . . ? N1 Mn1 N10 C27 90.1(3) . . . . ? N7 Mn1 N10 C27 12.7(4) . . . . ? N4 Mn1 N10 C27 -126.3(3) . . . . ? N9 Mn1 N10 C27 6.4(3) . . . . ? N3 Mn1 N10 C27 135.1(3) . . . . ? N5 Mn1 N11 C29 -83.6(3) . . . . ? N1 Mn1 N11 C29 74.6(3) . . . . ? N7 Mn1 N11 C29 162.3(3) . . . . ? N4 Mn1 N11 C29 -153.6(3) . . . . ? N9 Mn1 N11 C29 -3.1(4) . . . . ? N10 Mn1 N11 C29 -3.9(3) . . . . ? N3 Mn1 N11 C29 141.7(3) . . . . ? N5 Mn1 N11 C32 98.6(5) . . . . ? N1 Mn1 N11 C32 -103.2(5) . . . . ? N7 Mn1 N11 C32 -15.5(7) . . . . ? N4 Mn1 N11 C32 28.6(5) . . . . ? N9 Mn1 N11 C32 179.1(4) . . . . ? N10 Mn1 N11 C32 178.3(5) . . . . ? N3 Mn1 N11 C32 -36.1(5) . . . . ? C4 N1 C1 C2 0.3(5) . . . . ? Mn1 N1 C1 C2 177.6(3) . . . . ? N1 C1 C2 N2 -1.2(5) . . . . ? C4 N2 C2 C1 1.6(5) . . . . ? C3 N2 C2 C1 -178.3(4) . . . . ? C1 N1 C4 N2 0.8(4) . . . . ? Mn1 N1 C4 N2 -177.2(2) . . . . ? C1 N1 C4 C5 -172.8(4) . . . . ? Mn1 N1 C4 C5 9.2(5) . . . . ? C2 N2 C4 N1 -1.5(5) . . . . ? C3 N2 C4 N1 178.4(4) . . . . ? C2 N2 C4 C5 171.6(4) . . . . ? C3 N2 C4 C5 -8.5(7) . . . . ? C6 N3 C5 C4 171.4(3) . . . . ? Mn1 N3 C5 C4 -11.2(4) . . . . ? N1 C4 C5 N3 2.0(6) . . . . ? N2 C4 C5 N3 -170.4(4) . . . . ? C5 N3 C6 C7 -14.6(6) . . . . ? Mn1 N3 C6 C7 168.0(3) . . . . ? C5 N3 C6 C11 171.4(4) . . . . ? Mn1 N3 C6 C11 -5.9(4) . . . . ? N3 C6 C7 C8 -173.7(4) . . . . ? C11 C6 C7 C8 0.1(6) . . . . ? C6 C7 C8 C9 0.8(7) . . . . ? C7 C8 C9 C10 -0.9(7) . . . . ? C8 C9 C10 C11 0.2(7) . . . . ? C9 C10 C11 C6 0.6(6) . . . . ? C9 C10 C11 N4 176.7(4) . . . . ? C7 C6 C11 C10 -0.8(6) . . . . ? N3 C6 C11 C10 173.6(3) . . . . ? C7 C6 C11 N4 -177.2(3) . . . . ? N3 C6 C11 N4 -2.9(5) . . . . ? C12 N4 C11 C10 20.5(6) . . . . ? Mn1 N4 C11 C10 -165.2(3) . . . . ? C12 N4 C11 C6 -163.3(4) . . . . ? Mn1 N4 C11 C6 11.1(4) . . . . ? C11 N4 C12 C13 -178.0(3) . . . . ? Mn1 N4 C12 C13 7.2(4) . . . . ? C16 N5 C13 N6 0.0(4) . . . . ? Mn1 N5 C13 N6 167.9(2) . . . . ? C16 N5 C13 C12 -178.7(4) . . . . ? Mn1 N5 C13 C12 -10.8(5) . . . . ? C15 N6 C13 N5 0.0(5) . . . . ? C14 N6 C13 N5 179.8(4) . . . . ? C15 N6 C13 C12 178.7(4) . . . . ? C14 N6 C13 C12 -1.5(7) . . . . ? N4 C12 C13 N5 2.2(6) . . . . ? N4 C12 C13 N6 -176.4(4) . . . . ? C13 N6 C15 C16 0.0(5) . . . . ? C14 N6 C15 C16 -179.8(4) . . . . ? N6 C15 C16 N5 0.0(5) . . . . ? C13 N5 C16 C15 0.0(5) . . . . ? Mn1 N5 C16 C15 -163.3(3) . . . . ? C20 N7 C17 C18 -0.1(5) . . . . ? Mn1 N7 C17 C18 -162.3(3) . . . . ? N7 C17 C18 N8 0.5(5) . . . . ? C20 N8 C18 C17 -0.8(5) . . . . ? C19 N8 C18 C17 176.6(5) . . . . ? C17 N7 C20 N8 -0.4(5) . . . . ? Mn1 N7 C20 N8 166.6(3) . . . . ? C17 N7 C20 C21 -179.9(4) . . . . ? Mn1 N7 C20 C21 -12.9(5) . . . . ? C18 N8 C20 N7 0.8(5) . . . . ? C19 N8 C20 N7 -176.6(5) . . . . ? C18 N8 C20 C21 -179.8(4) . . . . ? C19 N8 C20 C21 2.9(8) . . . . ? C22 N9 C21 C20 -179.4(4) . . . . ? Mn1 N9 C21 C20 12.3(5) . . . . ? N7 C20 C21 N9 -0.1(6) . . . . ? N8 C20 C21 N9 -179.5(4) . . . . ? C21 N9 C22 C23 23.1(6) . . . . ? Mn1 N9 C22 C23 -169.4(3) . . . . ? C21 N9 C22 C27 -160.3(4) . . . . ? Mn1 N9 C22 C27 7.2(5) . . . . ? C27 C22 C23 C24 2.9(7) . . . . ? N9 C22 C23 C24 179.4(4) . . . . ? C22 C23 C24 C25 -1.6(7) . . . . ? C23 C24 C25 C26 0.0(8) . . . . ? C24 C25 C26 C27 0.3(7) . . . . ? C25 C26 C27 C22 1.0(7) . . . . ? C25 C26 C27 N10 -177.1(4) . . . . ? C23 C22 C27 C26 -2.6(6) . . . . ? N9 C22 C27 C26 -179.3(4) . . . . ? C23 C22 C27 N10 175.7(4) . . . . ? N9 C22 C27 N10 -1.0(5) . . . . ? C28 N10 C27 C26 -5.1(6) . . . . ? Mn1 N10 C27 C26 172.7(3) . . . . ? C28 N10 C27 C22 176.8(4) . . . . ? Mn1 N10 C27 C22 -5.4(5) . . . . ? C27 N10 C28 C29 174.9(4) . . . . ? Mn1 N10 C28 C29 -3.1(5) . . . . ? C32 N11 C29 N12 0.8(5) . . . . ? Mn1 N11 C29 N12 -177.7(2) . . . . ? C32 N11 C29 C28 -177.3(4) . . . . ? Mn1 N11 C29 C28 4.2(5) . . . . ? C31 N12 C29 N11 -1.0(5) . . . . ? C30 N12 C29 N11 178.0(4) . . . . ? C31 N12 C29 C28 177.0(4) . . . . ? C30 N12 C29 C28 -3.9(7) . . . . ? N10 C28 C29 N11 -0.5(6) . . . . ? N10 C28 C29 N12 -178.4(4) . . . . ? C29 N12 C31 C32 0.8(5) . . . . ? C30 N12 C31 C32 -178.3(4) . . . . ? N12 C31 C32 N11 -0.3(6) . . . . ? C29 N11 C32 C31 -0.3(5) . . . . ? Mn1 N11 C32 C31 177.7(3) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.26 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.721 _refine_diff_density_min -0.501 _refine_diff_density_rms 0.067