# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'John D. Harvey' 'Christopher J. Ziegler' _publ_contact_author_name 'Prof Christopher Ziegler' _publ_contact_author_address ; Department of Chemistry University of Akron 308 Buchtel Commons Akron OH 44325-3601 UNITED STATES OF AMERICA ; _publ_contact_author_email 'ZIEGLER@UAKRON.EDU' _publ_requested_journal 'Chemical Communications' _publ_section_title ; The synthesis and structural characterization of manganese N-confused porphyrin ; data_MnNCP _database_code_CSD 186796 _audit_creation_method SHELXL-97 _chemical_name_systematic ; (5,10,15,20-tetraphenyl-2-aza-21-carba-porphyrinato)(pyridine)manganese(II) ; _chemical_name_common 'manganese N-confused tetraphenylporphyrin pyridine complex' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48.50 H38.50 Mn N6.50' _chemical_formula_weight 767.30 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 12.931(3) _cell_length_b 13.497(3) _cell_length_c 14.928(3) _cell_angle_alpha 73.783(3) _cell_angle_beta 69.248(3) _cell_angle_gamma 66.975(3) _cell_volume 2212.1(8) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 1036 _cell_measurement_theta_min 2.40 _cell_measurement_theta_max 18.60 _exptl_crystal_description 'plate' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.152 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 800 _exptl_absorpt_coefficient_mu 0.337 _exptl_absorpt_correction_type 'SADABS' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; 'Ratio of minimum to maximum apparent transmission: 0.705354' ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15744 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_sigmaI/netI 0.1030 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.48 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7755 _reflns_number_gt 4582 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1514P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7755 _refine_ls_number_parameters 658 _refine_ls_number_restraints 444 _refine_ls_R_factor_all 0.1394 _refine_ls_R_factor_gt 0.0822 _refine_ls_wR_factor_ref 0.2545 _refine_ls_wR_factor_gt 0.2265 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.417 _refine_ls_shift/su_mean 0.012 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 0.08541(7) 0.65927(6) 0.33925(5) 0.0431(3) Uani 1 1 d . . . N1 N -0.0076(3) 0.6909(3) 0.2332(3) 0.0352(10) Uani 1 1 d . A . N2 N 0.2227(3) 0.5425(3) 0.2610(3) 0.0313(9) Uani 1 1 d . A . N3 N 0.1400(3) 0.5683(3) 0.4675(2) 0.0277(9) Uani 1 1 d . A . N4 N -0.1886(4) 0.8286(3) 0.5467(3) 0.0432(11) Uani 1 1 d . . . C1 C -0.1221(4) 0.7558(4) 0.2361(3) 0.0362(12) Uani 1 1 d . . . C2 C -0.1433(5) 0.7614(4) 0.1448(3) 0.0425(13) Uani 1 1 d . A . H2 H -0.2130 0.7985 0.1278 0.051 Uiso 1 1 calc R . . C3 C -0.0409(4) 0.7015(4) 0.0896(3) 0.0414(13) Uani 1 1 d . . . H3 H -0.0277 0.6912 0.0269 0.050 Uiso 1 1 calc R A . C4 C 0.0439(4) 0.6568(4) 0.1444(3) 0.0371(12) Uani 1 1 d . A . C5 C 0.1606(4) 0.5921(4) 0.1087(3) 0.0345(11) Uani 1 1 d . . . C6 C 0.2435(4) 0.5371(4) 0.1642(3) 0.0327(11) Uani 1 1 d . A . C7 C 0.3579(4) 0.4628(4) 0.1302(3) 0.0356(11) Uani 1 1 d . . . H7 H 0.3930 0.4463 0.0676 0.043 Uiso 1 1 calc R A . C8 C 0.4063(4) 0.4206(4) 0.2058(3) 0.0349(11) Uani 1 1 d . A . H8 H 0.4801 0.3698 0.2048 0.042 Uiso 1 1 calc R . . C9 C 0.3198(4) 0.4706(4) 0.2888(3) 0.0309(11) Uani 1 1 d . . . C10 C 0.3338(4) 0.4435(3) 0.3844(3) 0.0281(10) Uani 1 1 d . A . C11 C 0.2460(4) 0.4882(4) 0.4677(3) 0.0279(10) Uani 1 1 d . . . C12 C 0.2563(4) 0.4507(4) 0.5658(3) 0.0320(11) Uani 1 1 d . A . H12 H 0.3192 0.3964 0.5853 0.038 Uiso 1 1 calc R . . C13 C 0.1554(4) 0.5105(4) 0.6246(3) 0.0318(11) Uani 1 1 d . . . H13 H 0.1375 0.5047 0.6916 0.038 Uiso 1 1 calc R A . C14 C 0.0817(4) 0.5848(4) 0.5631(3) 0.0312(11) Uani 1 1 d . A . C15 C -0.0292(4) 0.6636(4) 0.5953(3) 0.0282(10) Uani 1 1 d . . . C16 C -0.1044(4) 0.7227(4) 0.5335(3) 0.0300(10) Uani 1 1 d . A . C17 C -0.1040(4) 0.6975(4) 0.4479(3) 0.0308(11) Uani 1 1 d . A . H17 H -0.067(5) 0.628(5) 0.430(4) 0.057(16) Uiso 1 1 d . . . C18 C -0.2347(4) 0.8663(4) 0.4717(3) 0.0356(11) Uani 1 1 d . A . H18 H -0.2920 0.9334 0.4630 0.043 Uiso 1 1 calc R . . C19 C -0.1832(4) 0.7883(4) 0.4064(3) 0.0331(11) Uani 1 1 d . . . C20 C -0.2052(4) 0.8113(4) 0.3136(3) 0.0338(11) Uani 1 1 d . A . C21 C 0.1992(4) 0.5769(4) 0.0033(3) 0.0366(12) Uani 1 1 d . A . C22 C 0.1699(5) 0.5011(5) -0.0217(4) 0.0534(15) Uani 1 1 d . . . H22 H 0.1297 0.4581 0.0267 0.064 Uiso 1 1 calc R A . C23 C 0.2003(6) 0.4892(5) -0.1187(4) 0.0663(19) Uani 1 1 d . A . H23 H 0.1801 0.4388 -0.1349 0.080 Uiso 1 1 calc R . . C24 C 0.2608(5) 0.5531(6) -0.1903(4) 0.0614(18) Uani 1 1 d . . . H24 H 0.2834 0.5439 -0.2547 0.074 Uiso 1 1 calc R A . C25 C 0.2874(5) 0.6296(6) -0.1669(4) 0.0614(18) Uani 1 1 d . A . H25 H 0.3252 0.6744 -0.2156 0.074 Uiso 1 1 calc R . . C26 C 0.2577(5) 0.6405(6) -0.0690(4) 0.0586(17) Uani 1 1 d . . . H26 H 0.2778 0.6912 -0.0531 0.070 Uiso 1 1 calc R A . C27 C 0.4468(4) 0.3626(4) 0.3997(3) 0.0312(11) Uani 1 1 d . . . C28 C 0.4811(4) 0.2545(4) 0.3864(3) 0.0364(11) Uani 1 1 d . A . H28 H 0.4319 0.2325 0.3693 0.044 Uiso 1 1 calc R . . C29 C 0.5881(5) 0.1788(4) 0.3985(4) 0.0452(13) Uani 1 1 d . . . H29 H 0.6101 0.1079 0.3876 0.054 Uiso 1 1 calc R A . C30 C 0.6623(5) 0.2091(5) 0.4268(4) 0.0510(15) Uani 1 1 d . A . H30 H 0.7329 0.1588 0.4358 0.061 Uiso 1 1 calc R . . C31 C 0.6280(5) 0.3167(4) 0.4414(4) 0.0436(13) Uani 1 1 d . . . H31 H 0.6764 0.3378 0.4604 0.052 Uiso 1 1 calc R A . C32 C 0.5232(4) 0.3920(4) 0.4279(3) 0.0377(12) Uani 1 1 d . A . H32 H 0.5025 0.4633 0.4374 0.045 Uiso 1 1 calc R . . C33 C -0.0670(4) 0.6940(3) 0.6942(3) 0.0283(10) Uani 1 1 d . A . C34 C 0.0067(4) 0.7160(4) 0.7299(4) 0.0367(11) Uani 1 1 d . . . H34 H 0.0837 0.7076 0.6930 0.044 Uiso 1 1 calc R A . C35 C -0.0323(5) 0.7501(4) 0.8194(4) 0.0401(12) Uani 1 1 d . A . H35 H 0.0183 0.7635 0.8424 0.048 Uiso 1 1 calc R . . C36 C -0.1472(5) 0.7638(4) 0.8739(4) 0.0428(13) Uani 1 1 d . . . H36 H -0.1742 0.7880 0.9332 0.051 Uiso 1 1 calc R A . C37 C -0.2227(5) 0.7417(4) 0.8408(3) 0.0404(12) Uani 1 1 d . A . H37 H -0.2996 0.7507 0.8780 0.048 Uiso 1 1 calc R . . C38 C -0.1827(4) 0.7062(4) 0.7519(3) 0.0336(11) Uani 1 1 d . . . H38 H -0.2329 0.6903 0.7304 0.040 Uiso 1 1 calc R A . C39 C -0.3142(5) 0.8978(4) 0.2964(3) 0.0388(12) Uani 1 1 d . . . C40 C -0.3099(6) 0.9823(4) 0.2148(4) 0.0517(15) Uani 1 1 d . A . H40 H -0.2382 0.9841 0.1713 0.062 Uiso 1 1 calc R . . C41 C -0.4121(7) 1.0619(5) 0.1996(5) 0.0633(18) Uani 1 1 d . . . H41 H -0.4087 1.1161 0.1451 0.076 Uiso 1 1 calc R A . C42 C -0.5186(6) 1.0616(5) 0.2645(5) 0.0631(19) Uani 1 1 d . A . H42 H -0.5870 1.1151 0.2540 0.076 Uiso 1 1 calc R . . C43 C -0.5233(5) 0.9796(5) 0.3470(4) 0.0586(16) Uani 1 1 d . . . H43 H -0.5951 0.9796 0.3914 0.070 Uiso 1 1 calc R A . C44 C -0.4221(5) 0.8991(4) 0.3623(4) 0.0462(14) Uani 1 1 d . A . H44 H -0.4261 0.8454 0.4171 0.055 Uiso 1 1 calc R . . N5 N 0.1323(13) 0.8038(9) 0.3234(9) 0.111(10) Uani 0.444(8) 1 d PGU A 1 C45 C 0.1257(12) 0.8429(9) 0.4028(7) 0.073(5) Uani 0.444(8) 1 d PGU A 1 H45 H 0.1058 0.8047 0.4651 0.088 Uiso 0.444(8) 1 calc PR A 1 C46 C 0.1491(13) 0.9391(9) 0.3890(8) 0.093(7) Uani 0.444(8) 1 d PGU A 1 H46 H 0.1447 0.9652 0.4421 0.111 Uiso 0.444(8) 1 calc PR A 1 C47 C 0.1789(14) 0.9962(8) 0.2958(10) 0.126(9) Uani 0.444(8) 1 d PGU A 1 H47 H 0.1945 1.0606 0.2865 0.152 Uiso 0.444(8) 1 calc PR A 1 C48 C 0.1855(16) 0.9572(10) 0.2164(8) 0.130(8) Uani 0.444(8) 1 d PGU A 1 H48 H 0.2055 0.9954 0.1540 0.156 Uiso 0.444(8) 1 calc PR A 1 C49 C 0.1622(15) 0.8610(10) 0.2302(8) 0.109(7) Uani 0.444(8) 1 d PGU A 1 H49 H 0.1665 0.8348 0.1771 0.131 Uiso 0.444(8) 1 calc PR A 1 N6 N 0.1198(7) 0.8094(4) 0.3264(5) 0.032(3) Uani 0.578(7) 1 d PGU A 2 C50 C 0.2332(6) 0.7995(6) 0.3202(8) 0.119(6) Uani 0.578(7) 1 d PGU A 2 H50 H 0.2932 0.7338 0.3103 0.143 Uiso 0.578(7) 1 calc PR A 2 C51 C 0.2568(8) 0.8880(9) 0.3286(11) 0.130(7) Uani 0.578(7) 1 d PGU A 2 H51 H 0.3326 0.8814 0.3244 0.157 Uiso 0.578(7) 1 calc PR A 2 C52 C 0.1671(11) 0.9863(7) 0.3433(10) 0.127(8) Uani 0.578(7) 1 d PGU A 2 H52 H 0.1829 1.0455 0.3490 0.152 Uiso 0.578(7) 1 calc PR A 2 C53 C 0.0538(9) 0.9961(5) 0.3496(11) 0.154(8) Uani 0.578(7) 1 d PGU A 2 H53 H -0.0062 1.0619 0.3594 0.185 Uiso 0.578(7) 1 calc PR A 2 C54 C 0.0301(6) 0.9077(5) 0.3411(9) 0.126(7) Uani 0.578(7) 1 d PGU A 2 H54 H -0.0457 0.9142 0.3453 0.151 Uiso 0.578(7) 1 calc PR A 2 N7 N 0.3734(19) 0.795(2) 0.0619(12) 0.156(8) Uani 0.444(8) 1 d PGU A 1 C55 C 0.461(2) 0.7082(15) 0.0955(14) 0.117(7) Uani 0.444(8) 1 d PGU A 1 H55 H 0.4705 0.6370 0.0930 0.141 Uiso 0.444(8) 1 calc PR A 1 C56 C 0.5337(17) 0.7284(17) 0.1329(15) 0.187(11) Uani 0.444(8) 1 d PGU A 1 H56 H 0.5921 0.6706 0.1553 0.225 Uiso 0.444(8) 1 calc PR A 1 C57 C 0.5192(18) 0.835(2) 0.1366(16) 0.180(12) Uani 0.444(8) 1 d PGU A 1 H57 H 0.5679 0.8484 0.1616 0.216 Uiso 0.444(8) 1 calc PR A 1 C58 C 0.432(2) 0.9212(14) 0.1030(16) 0.208(12) Uani 0.444(8) 1 d PGU A 1 H58 H 0.4221 0.9925 0.1055 0.250 Uiso 0.444(8) 1 calc PR A 1 C59 C 0.3589(19) 0.9011(17) 0.0656(14) 0.177(10) Uani 0.444(8) 1 d PGU A 1 H59 H 0.3004 0.9589 0.0432 0.213 Uiso 0.444(8) 1 calc PR A 1 N8 N 0.4674(11) 0.7745(10) 0.0314(6) 0.117(5) Uani 0.578(7) 1 d PGU A 2 C60 C 0.4464(10) 0.6900(8) 0.1059(8) 0.113(6) Uani 0.578(7) 1 d PGU A 2 H60 H 0.4191 0.6403 0.0967 0.135 Uiso 0.578(7) 1 calc PR A 2 C61 C 0.4661(11) 0.6798(8) 0.1942(8) 0.098(5) Uani 0.578(7) 1 d PGU A 2 H61 H 0.4520 0.6232 0.2441 0.118 Uiso 0.578(7) 1 calc PR A 2 C62 C 0.5069(11) 0.7541(9) 0.2080(8) 0.128(6) Uani 0.578(7) 1 d PGU A 2 H62 H 0.5201 0.7472 0.2671 0.153 Uiso 0.578(7) 1 calc PR A 2 C63 C 0.5280(10) 0.8386(8) 0.1335(9) 0.127(6) Uani 0.578(7) 1 d PGU A 2 H63 H 0.5552 0.8883 0.1427 0.152 Uiso 0.578(7) 1 calc PR A 2 C64 C 0.5082(11) 0.8487(8) 0.0451(7) 0.128(6) Uani 0.578(7) 1 d PGU A 2 H64 H 0.5223 0.9053 -0.0047 0.153 Uiso 0.578(7) 1 calc PR A 2 N9 N 1.073(3) -0.059(3) 1.026(2) 0.184(10) Uani 0.50 1 d PGU B -1 C65 C 1.009(4) 0.030(3) 1.075(2) 0.27(2) Uani 0.50 1 d PGU B -1 H65 H 1.0320 0.0380 1.1243 0.319 Uiso 0.50 1 calc PR B -1 C66 C 0.911(4) 0.108(3) 1.049(4) 0.33(3) Uani 0.50 1 d PGU B -1 H66 H 0.8686 0.1675 1.0812 0.397 Uiso 0.50 1 calc PR B -1 C67 C 0.877(3) 0.096(3) 0.975(4) 0.31(3) Uani 0.50 1 d PGU B -1 H67 H 0.8120 0.1483 0.9575 0.376 Uiso 0.50 1 calc PR B -1 C68 C 0.942(3) 0.007(3) 0.927(3) 0.226(16) Uani 0.50 1 d PGU B -1 H68 H 0.9188 -0.0003 0.8769 0.271 Uiso 0.50 1 calc PR B -1 C69 C 1.039(3) -0.070(2) 0.952(2) 0.196(13) Uani 0.50 1 d PGU B -1 H69 H 1.0823 -0.1298 0.9201 0.235 Uiso 0.50 1 calc PR B -1 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0553(6) 0.0421(5) 0.0330(5) -0.0035(3) -0.0154(4) -0.0159(4) N1 0.041(2) 0.036(2) 0.024(2) -0.0023(17) -0.0101(18) -0.009(2) N2 0.036(2) 0.039(2) 0.0196(19) -0.0041(16) -0.0097(17) -0.0119(19) N3 0.037(2) 0.027(2) 0.0220(19) -0.0036(15) -0.0114(17) -0.0109(18) N4 0.058(3) 0.029(2) 0.039(2) -0.0047(18) -0.018(2) -0.007(2) C1 0.049(3) 0.038(3) 0.021(2) 0.000(2) -0.014(2) -0.011(2) C2 0.050(3) 0.053(3) 0.024(3) -0.008(2) -0.017(2) -0.009(3) C3 0.046(3) 0.051(3) 0.026(3) -0.009(2) -0.018(2) -0.004(3) C4 0.045(3) 0.050(3) 0.017(2) -0.004(2) -0.010(2) -0.017(3) C5 0.040(3) 0.041(3) 0.022(2) -0.004(2) -0.014(2) -0.008(2) C6 0.039(3) 0.039(3) 0.022(2) -0.003(2) -0.007(2) -0.018(2) C7 0.040(3) 0.049(3) 0.022(2) -0.009(2) -0.007(2) -0.019(3) C8 0.031(3) 0.044(3) 0.028(3) -0.008(2) -0.003(2) -0.014(2) C9 0.038(3) 0.036(3) 0.024(2) -0.005(2) -0.009(2) -0.017(2) C10 0.034(3) 0.026(2) 0.028(2) -0.0038(19) -0.011(2) -0.012(2) C11 0.037(3) 0.029(2) 0.021(2) -0.0050(18) -0.009(2) -0.012(2) C12 0.039(3) 0.031(2) 0.028(2) -0.003(2) -0.017(2) -0.007(2) C13 0.037(3) 0.034(3) 0.025(2) -0.005(2) -0.014(2) -0.008(2) C14 0.042(3) 0.038(3) 0.019(2) -0.0042(19) -0.009(2) -0.019(2) C15 0.037(3) 0.027(2) 0.023(2) -0.0039(18) -0.013(2) -0.009(2) C16 0.033(3) 0.032(2) 0.024(2) -0.0047(19) -0.008(2) -0.010(2) C17 0.034(3) 0.031(3) 0.026(2) -0.009(2) -0.011(2) -0.004(2) C18 0.047(3) 0.027(2) 0.031(3) -0.006(2) -0.018(2) -0.003(2) C19 0.036(3) 0.032(3) 0.025(2) -0.0056(19) -0.009(2) -0.005(2) C20 0.039(3) 0.033(3) 0.026(2) -0.004(2) -0.013(2) -0.005(2) C21 0.032(3) 0.052(3) 0.021(2) -0.004(2) -0.012(2) -0.006(2) C22 0.079(4) 0.047(3) 0.029(3) -0.003(2) -0.017(3) -0.015(3) C23 0.106(5) 0.052(4) 0.040(3) -0.012(3) -0.033(4) -0.010(4) C24 0.048(4) 0.097(5) 0.030(3) -0.024(3) -0.007(3) -0.007(4) C25 0.045(3) 0.119(6) 0.026(3) -0.003(3) -0.006(2) -0.043(4) C26 0.055(4) 0.105(5) 0.031(3) -0.008(3) -0.011(3) -0.044(4) C27 0.037(3) 0.034(3) 0.022(2) -0.0058(19) -0.007(2) -0.012(2) C28 0.041(3) 0.034(3) 0.032(3) -0.005(2) -0.009(2) -0.011(2) C29 0.055(3) 0.035(3) 0.039(3) -0.005(2) -0.017(3) -0.005(3) C30 0.043(3) 0.061(4) 0.041(3) -0.011(3) -0.016(3) -0.002(3) C31 0.039(3) 0.055(3) 0.037(3) -0.016(2) -0.015(2) -0.006(3) C32 0.042(3) 0.043(3) 0.030(3) -0.012(2) -0.009(2) -0.012(2) C33 0.035(3) 0.026(2) 0.023(2) -0.0059(18) -0.011(2) -0.005(2) C34 0.035(3) 0.041(3) 0.037(3) -0.013(2) -0.010(2) -0.010(2) C35 0.042(3) 0.048(3) 0.034(3) -0.016(2) -0.019(2) -0.004(3) C36 0.053(3) 0.046(3) 0.030(3) -0.011(2) -0.021(3) -0.005(3) C37 0.039(3) 0.048(3) 0.025(3) -0.005(2) -0.009(2) -0.006(2) C38 0.042(3) 0.032(3) 0.029(3) 0.000(2) -0.018(2) -0.010(2) C39 0.051(3) 0.032(3) 0.031(3) -0.010(2) -0.022(3) 0.000(2) C40 0.072(4) 0.041(3) 0.037(3) -0.002(2) -0.030(3) -0.003(3) C41 0.094(5) 0.040(3) 0.054(4) -0.005(3) -0.046(4) 0.001(3) C42 0.071(5) 0.050(4) 0.071(4) -0.024(3) -0.054(4) 0.018(3) C43 0.053(4) 0.067(4) 0.055(4) -0.028(3) -0.023(3) 0.001(3) C44 0.047(3) 0.048(3) 0.038(3) -0.012(2) -0.021(3) 0.002(3) N5 0.132(18) 0.095(16) 0.119(17) 0.034(14) -0.041(14) -0.080(13) C45 0.124(13) 0.065(9) 0.063(9) 0.002(7) -0.039(9) -0.060(9) C46 0.159(17) 0.043(10) 0.109(14) -0.011(9) -0.094(13) -0.017(11) C47 0.20(2) 0.093(14) 0.146(18) 0.053(13) -0.127(15) -0.092(14) C48 0.24(2) 0.075(12) 0.088(13) 0.024(10) -0.053(14) -0.088(14) C49 0.183(18) 0.085(12) 0.072(11) 0.011(9) -0.025(12) -0.082(12) N6 0.043(6) 0.027(6) 0.032(6) -0.001(5) -0.026(5) -0.005(5) C50 0.120(13) 0.094(11) 0.179(16) -0.019(11) -0.058(12) -0.056(10) C51 0.159(17) 0.082(11) 0.190(18) -0.013(12) -0.083(15) -0.056(11) C52 0.188(19) 0.054(11) 0.156(17) -0.024(11) -0.075(15) -0.029(12) C53 0.099(12) 0.053(8) 0.26(2) -0.020(11) 0.024(13) -0.046(9) C54 0.078(9) 0.035(7) 0.241(18) -0.014(9) -0.021(11) -0.023(7) N7 0.233(18) 0.162(15) 0.111(13) -0.042(13) -0.042(13) -0.094(15) C55 0.162(15) 0.080(11) 0.125(14) -0.042(11) 0.005(13) -0.077(11) C56 0.172(15) 0.124(14) 0.191(16) -0.039(14) -0.024(15) 0.014(14) C57 0.170(16) 0.124(16) 0.214(18) -0.030(16) -0.047(16) -0.020(15) C58 0.207(19) 0.180(18) 0.205(19) -0.012(17) -0.075(17) -0.026(17) C59 0.28(2) 0.17(2) 0.109(16) -0.015(16) -0.099(17) -0.06(2) N8 0.190(13) 0.110(9) 0.070(8) -0.016(7) 0.015(8) -0.113(9) C60 0.145(12) 0.092(10) 0.114(12) -0.041(9) 0.015(10) -0.079(9) C61 0.122(11) 0.060(7) 0.142(12) 0.006(8) -0.069(10) -0.046(7) C62 0.165(13) 0.082(10) 0.174(15) -0.013(10) -0.091(12) -0.046(10) C63 0.114(11) 0.100(11) 0.207(15) -0.050(11) -0.050(11) -0.056(9) C64 0.163(13) 0.109(11) 0.105(11) -0.051(9) 0.039(10) -0.082(10) N9 0.26(3) 0.17(2) 0.20(2) -0.031(18) -0.034(19) -0.18(2) C65 0.32(4) 0.22(4) 0.25(3) -0.04(3) -0.07(3) -0.10(3) C66 0.36(4) 0.27(4) 0.30(3) 0.01(3) -0.06(3) -0.10(3) C67 0.35(4) 0.23(3) 0.29(3) -0.04(3) -0.02(3) -0.09(3) C68 0.35(4) 0.12(2) 0.25(2) -0.10(2) -0.04(3) -0.11(2) C69 0.28(3) 0.19(2) 0.21(2) -0.07(2) -0.03(2) -0.18(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 N2 2.091(4) . ? Mn1 N3 2.154(4) . ? Mn1 N1 2.169(4) . ? Mn1 N6 2.183(6) . ? Mn1 N5 2.190(8) . ? Mn1 C17 2.357(5) . ? N1 C4 1.374(6) . ? N1 C1 1.387(6) . ? N2 C9 1.372(6) . ? N2 C6 1.390(5) . ? N3 C11 1.374(6) . ? N3 C14 1.392(5) . ? N4 C18 1.336(6) . ? N4 C16 1.432(6) . ? C1 C20 1.424(7) . ? C1 C2 1.459(6) . ? C2 C3 1.359(7) . ? C3 C4 1.441(7) . ? C4 C5 1.408(7) . ? C5 C6 1.432(6) . ? C5 C21 1.521(6) . ? C6 C7 1.429(7) . ? C7 C8 1.361(7) . ? C8 C9 1.462(6) . ? C9 C10 1.429(6) . ? C10 C11 1.443(6) . ? C10 C27 1.493(6) . ? C11 C12 1.446(6) . ? C12 C13 1.373(6) . ? C13 C14 1.454(6) . ? C14 C15 1.422(6) . ? C15 C16 1.433(6) . ? C15 C33 1.501(6) . ? C16 C17 1.410(6) . ? C17 C19 1.406(6) . ? C18 C19 1.437(6) . ? C19 C20 1.438(6) . ? C20 C39 1.488(7) . ? C21 C26 1.373(8) . ? C21 C22 1.395(8) . ? C22 C23 1.398(8) . ? C23 C24 1.385(9) . ? C24 C25 1.370(9) . ? C25 C26 1.408(7) . ? C27 C28 1.400(6) . ? C27 C32 1.415(7) . ? C28 C29 1.400(7) . ? C29 C30 1.399(8) . ? C30 C31 1.398(8) . ? C31 C32 1.383(7) . ? C33 C34 1.398(6) . ? C33 C38 1.407(7) . ? C34 C35 1.391(6) . ? C35 C36 1.384(7) . ? C36 C37 1.392(7) . ? C37 C38 1.391(6) . ? C39 C44 1.389(8) . ? C39 C40 1.420(7) . ? C40 C41 1.384(8) . ? C41 C42 1.375(9) . ? C42 C43 1.408(9) . ? C43 C44 1.380(7) . ? N5 C45 1.3900 . ? N5 C49 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C48 C49 1.3900 . ? N6 C50 1.3900 . ? N6 C54 1.3900 . ? C50 C51 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? N7 C55 1.3900 . ? N7 C59 1.3900 . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? N8 C60 1.3900 . ? N8 C64 1.3900 . ? C60 C61 1.3900 . ? C61 C62 1.3900 . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? N9 C65 1.3900 . ? N9 C69 1.3900 . ? C65 C66 1.3900 . ? C66 C67 1.3900 . ? C67 C68 1.3900 . ? C68 C69 1.3900 . ? 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 N2 Mn1 N3 88.29(14) . . ? N2 Mn1 N1 88.24(15) . . ? N3 Mn1 N1 152.66(14) . . ? N2 Mn1 N6 115.0(2) . . ? N3 Mn1 N6 99.7(2) . . ? N1 Mn1 N6 106.3(2) . . ? N2 Mn1 N5 111.4(4) . . ? N3 Mn1 N5 98.5(4) . . ? N1 Mn1 N5 108.0(4) . . ? N6 Mn1 N5 3.8(5) . . ? N2 Mn1 C17 144.96(16) . . ? N3 Mn1 C17 84.07(15) . . ? N1 Mn1 C17 83.32(15) . . ? N6 Mn1 C17 100.0(2) . . ? N5 Mn1 C17 103.5(4) . . ? C4 N1 C1 107.6(4) . . ? C4 N1 Mn1 124.0(3) . . ? C1 N1 Mn1 128.2(3) . . ? C9 N2 C6 106.8(4) . . ? C9 N2 Mn1 126.3(3) . . ? C6 N2 Mn1 125.9(3) . . ? C11 N3 C14 107.3(3) . . ? C11 N3 Mn1 124.9(3) . . ? C14 N3 Mn1 127.5(3) . . ? C18 N4 C16 107.6(4) . . ? N1 C1 C20 126.1(4) . . ? N1 C1 C2 108.9(4) . . ? C20 C1 C2 125.0(5) . . ? C3 C2 C1 106.2(4) . . ? C2 C3 C4 108.6(4) . . ? N1 C4 C5 127.3(4) . . ? N1 C4 C3 108.7(4) . . ? C5 C4 C3 124.0(4) . . ? C4 C5 C6 125.4(4) . . ? C4 C5 C21 116.6(4) . . ? C6 C5 C21 117.9(4) . . ? N2 C6 C7 109.6(4) . . ? N2 C6 C5 125.3(4) . . ? C7 C6 C5 125.0(4) . . ? C8 C7 C6 107.7(4) . . ? C7 C8 C9 106.7(4) . . ? N2 C9 C10 126.3(4) . . ? N2 C9 C8 109.2(4) . . ? C10 C9 C8 124.5(4) . . ? C9 C10 C11 124.6(4) . . ? C9 C10 C27 117.9(4) . . ? C11 C10 C27 117.4(4) . . ? N3 C11 C10 126.3(4) . . ? N3 C11 C12 109.9(4) . . ? C10 C11 C12 123.8(4) . . ? C13 C12 C11 106.8(4) . . ? C12 C13 C14 107.5(4) . . ? N3 C14 C15 126.1(4) . . ? N3 C14 C13 108.5(4) . . ? C15 C14 C13 125.4(4) . . ? C14 C15 C16 122.1(4) . . ? C14 C15 C33 120.3(4) . . ? C16 C15 C33 117.4(4) . . ? C17 C16 N4 108.2(4) . . ? C17 C16 C15 129.1(4) . . ? N4 C16 C15 122.4(4) . . ? C19 C17 C16 107.4(4) . . ? C19 C17 Mn1 110.7(3) . . ? C16 C17 Mn1 110.5(3) . . ? N4 C18 C19 110.4(4) . . ? C17 C19 C18 106.4(4) . . ? C17 C19 C20 130.2(4) . . ? C18 C19 C20 123.0(4) . . ? C1 C20 C19 121.1(4) . . ? C1 C20 C39 119.2(4) . . ? C19 C20 C39 119.7(4) . . ? C26 C21 C22 119.0(5) . . ? C26 C21 C5 121.1(5) . . ? C22 C21 C5 119.8(5) . . ? C21 C22 C23 120.7(6) . . ? C24 C23 C22 119.4(6) . . ? C25 C24 C23 120.4(5) . . ? C24 C25 C26 119.9(6) . . ? C21 C26 C25 120.5(6) . . ? C28 C27 C32 117.6(4) . . ? C28 C27 C10 120.9(4) . . ? C32 C27 C10 121.6(4) . . ? C29 C28 C27 121.2(5) . . ? C30 C29 C28 120.5(5) . . ? C29 C30 C31 118.7(5) . . ? C32 C31 C30 120.9(5) . . ? C31 C32 C27 121.2(5) . . ? C34 C33 C38 118.1(4) . . ? C34 C33 C15 122.5(4) . . ? C38 C33 C15 119.3(4) . . ? C35 C34 C33 121.6(5) . . ? C36 C35 C34 119.3(5) . . ? C35 C36 C37 120.6(5) . . ? C38 C37 C36 119.8(5) . . ? C37 C38 C33 120.6(4) . . ? C44 C39 C40 118.7(5) . . ? C44 C39 C20 120.3(4) . . ? C40 C39 C20 120.9(5) . . ? C41 C40 C39 120.3(6) . . ? C42 C41 C40 120.5(6) . . ? C41 C42 C43 119.6(6) . . ? C44 C43 C42 120.4(6) . . ? C43 C44 C39 120.5(5) . . ? C45 N5 C49 120.0 . . ? C45 N5 Mn1 122.4(6) . . ? C49 N5 Mn1 117.5(6) . . ? N5 C45 C46 120.0 . . ? C47 C46 C45 120.0 . . ? C48 C47 C46 120.0 . . ? C47 C48 C49 120.0 . . ? C48 C49 N5 120.0 . . ? C50 N6 C54 120.0 . . ? C50 N6 Mn1 117.0(4) . . ? C54 N6 Mn1 122.0(4) . . ? C51 C50 N6 120.0 . . ? C52 C51 C50 120.0 . . ? C51 C52 C53 120.0 . . ? C52 C53 C54 120.0 . . ? C53 C54 N6 120.0 . . ? C55 N7 C59 120.0 . . ? C56 C55 N7 120.0 . . ? C55 C56 C57 120.0 . . ? C58 C57 C56 120.0 . . ? C59 C58 C57 120.0 . . ? C58 C59 N7 120.0 . . ? C60 N8 C64 120.0 . . ? N8 C60 C61 120.0 . . ? C62 C61 C60 120.0 . . ? C61 C62 C63 120.0 . . ? C62 C63 C64 120.0 . . ? C63 C64 N8 120.0 . . ? C65 N9 C69 120.0 . . ? N9 C65 C66 120.0 . . ? C65 C66 C67 120.0 . . ? C66 C67 C68 120.0 . . ? C67 C68 C69 120.0 . . ? C68 C69 N9 120.0 . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 0.438 _refine_diff_density_min -0.803 _refine_diff_density_rms 0.091 data_MnNCTPP2 _database_code_CSD 188828 _audit_creation_method SHELXL-97 _chemical_name_systematic ; (2-aza-21-carba-5,10,15,20-tetraphenylporphyrinato)manganese(II) ; _chemical_name_common '(5,10,15,20-tetraphenyl-N-confusedporphyrinato)manganese(II)' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45.75 H30 Mn N4' _chemical_formula_weight 690.77 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.477(2) _cell_length_b 15.165(4) _cell_length_c 22.935(5) _cell_angle_alpha 100.162(5) _cell_angle_beta 94.140(4) _cell_angle_gamma 95.555(4) _cell_volume 3215.8(13) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3605 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 27.02 _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.433 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1436 _exptl_absorpt_coefficient_mu 0.454 _exptl_absorpt_correction_type SADABS _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; 'Ratio of minimum to maximum apparent transmission: 0.700465' ; _diffrn_ambient_temperature 100(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14724 _diffrn_reflns_av_R_equivalents 0.0861 _diffrn_reflns_av_sigmaI/netI 0.2068 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 0.91 _diffrn_reflns_theta_max 27.52 _reflns_number_total 12452 _reflns_number_gt 5369 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. The solvent disorder (one toluene per unit cell) was refined as a diffuse contribution without specific atom positions using the SQUEEZE program, but the density, absorption coefficient and other parameters reflect the full formula. ; _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^)+(0.0891P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12452 _refine_ls_number_parameters 892 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1538 _refine_ls_R_factor_gt 0.0716 _refine_ls_wR_factor_ref 0.1963 _refine_ls_wR_factor_gt 0.1764 _refine_ls_goodness_of_fit_ref 0.826 _refine_ls_restrained_S_all 0.826 _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 C28 C 0.6928(6) 0.4470(4) 0.7490(2) 0.0315(15) Uani 1 1 d . . . C1 C 0.8767(5) -0.0185(4) 0.4034(2) 0.0186(12) Uani 1 1 d . . . C2 C 0.9778(5) -0.0100(4) 0.3603(2) 0.0216(13) Uani 1 1 d . . . H2 H 1.0032 -0.0563 0.3321 0.026 Uiso 1 1 calc R . . C3 C 1.0286(6) 0.0777(4) 0.3687(2) 0.0213(13) Uani 1 1 d . . . H3 H 1.0948 0.1031 0.3467 0.026 Uiso 1 1 calc R . . C4 C 0.9633(5) 0.1252(4) 0.4174(2) 0.0175(12) Uani 1 1 d . . . C5 C 0.9931(5) 0.2176(4) 0.4404(2) 0.0186(12) Uani 1 1 d . . . C6 C 0.9526(5) 0.2639(4) 0.4941(2) 0.0212(13) Uani 1 1 d . . . C7 C 0.9979(6) 0.3560(4) 0.5204(2) 0.0236(13) Uani 1 1 d . . . H7 H 1.0509 0.3978 0.5032 0.028 Uiso 1 1 calc R . . C8 C 0.9492(6) 0.3708(4) 0.5747(2) 0.0259(13) Uani 1 1 d . . . H8 H 0.9616 0.4249 0.6018 0.031 Uiso 1 1 calc R . . C9 C 0.8743(6) 0.2867(4) 0.5828(2) 0.0203(12) Uani 1 1 d . . . C10 C 0.8248(5) 0.2716(4) 0.6365(2) 0.0194(12) Uani 1 1 d . . . C11 C 0.7692(5) 0.1865(4) 0.6461(2) 0.0202(12) Uani 1 1 d . . . C12 C 0.7400(6) 0.1674(4) 0.7043(2) 0.0226(13) Uani 1 1 d . . . H12 H 0.7628 0.2063 0.7406 0.027 Uiso 1 1 calc R . . C13 C 0.6740(6) 0.0833(4) 0.6957(2) 0.0240(13) Uani 1 1 d . . . H13 H 0.6435 0.0533 0.7254 0.029 Uiso 1 1 calc R . . C14 C 0.6582(5) 0.0467(4) 0.6322(2) 0.0169(12) Uani 1 1 d . . . C15 C 0.5820(5) -0.0320(4) 0.6031(2) 0.0175(12) Uani 1 1 d . . . C16 C 0.6034(5) -0.0659(3) 0.5425(2) 0.0154(11) Uani 1 1 d . . . C17 C 0.7288(6) -0.0515(4) 0.5149(2) 0.0199(12) Uani 1 1 d D . . H17 H 0.821(4) -0.023(3) 0.532(2) 0.024 Uiso 1 1 d D . . C18 C 1.0858(6) 0.2758(4) 0.4082(2) 0.0176(12) Uani 1 1 d . . . C19 C 1.2309(6) 0.2803(4) 0.4153(2) 0.0267(14) Uani 1 1 d . . . H19 H 1.2730 0.2421 0.4372 0.032 Uiso 1 1 calc R . . C20 C 1.3166(6) 0.3402(4) 0.3906(3) 0.0355(16) Uani 1 1 d . . . H20 H 1.4151 0.3413 0.3953 0.043 Uiso 1 1 calc R . . C21 C 1.2549(6) 0.3985(4) 0.3590(2) 0.0306(15) Uani 1 1 d . . . H21 H 1.3123 0.4400 0.3433 0.037 Uiso 1 1 calc R . . C22 C 1.1119(6) 0.3956(4) 0.3508(2) 0.0282(14) Uani 1 1 d . . . H22 H 1.0714 0.4341 0.3287 0.034 Uiso 1 1 calc R . . C23 C 1.0240(6) 0.3344(4) 0.3755(2) 0.0233(13) Uani 1 1 d . . . H23 H 0.9255 0.3328 0.3702 0.028 Uiso 1 1 calc R . . C24 C 0.8245(6) 0.3470(4) 0.6866(2) 0.0210(12) Uani 1 1 d . . . C25 C 0.9473(6) 0.3851(4) 0.7217(2) 0.0273(14) Uani 1 1 d . . . H25 H 1.0342 0.3649 0.7129 0.033 Uiso 1 1 calc R . . C26 C 0.9415(7) 0.4522(4) 0.7694(2) 0.0352(16) Uani 1 1 d . . . H26 H 1.0251 0.4757 0.7932 0.042 Uiso 1 1 calc R . . C27 C 0.8174(7) 0.4862(4) 0.7836(2) 0.0315(15) Uani 1 1 d . . . H27 H 0.8162 0.5339 0.8152 0.038 Uiso 1 1 calc R . . H28 H 0.6057 0.4671 0.7580 0.038 Uiso 1 1 d R . . C29 C 0.6967(6) 0.3795(4) 0.7023(2) 0.0266(14) Uani 1 1 d . . . H29 H 0.6122 0.3538 0.6801 0.032 Uiso 1 1 calc R . . C30 C 0.4732(6) -0.0815(4) 0.6322(2) 0.0203(13) Uani 1 1 d . . . C31 C 0.3952(5) -0.0344(4) 0.6745(2) 0.0199(12) Uani 1 1 d . . . H31 H 0.4094 0.0283 0.6834 0.024 Uiso 1 1 calc R . . C32 C 0.2959(6) -0.0813(4) 0.7035(2) 0.0284(14) Uani 1 1 d . . . H32 H 0.2434 -0.0498 0.7312 0.034 Uiso 1 1 calc R . . C33 C 0.2760(6) -0.1738(4) 0.6908(2) 0.0253(14) Uani 1 1 d . . . H33 H 0.2112 -0.2052 0.7105 0.030 Uiso 1 1 calc R . . C34 C 0.3524(6) -0.2201(4) 0.6488(2) 0.0293(15) Uani 1 1 d . . . H34 H 0.3391 -0.2828 0.6403 0.035 Uiso 1 1 calc R . . C35 C 0.4484(6) -0.1740(4) 0.6192(2) 0.0227(13) Uani 1 1 d . . . H35 H 0.4970 -0.2060 0.5902 0.027 Uiso 1 1 calc R . . C36 C 0.4398(5) 0.1405(3) 0.5492(2) 0.0180(12) Uani 1 1 d . . . H36 H 0.4849 0.1776 0.5834 0.022 Uiso 1 1 calc R . . C37 C 0.2976(5) 0.0990(4) 0.5441(2) 0.0182(12) Uani 1 1 d . . . C38 C 0.2101(5) 0.0976(4) 0.5930(2) 0.0190(12) Uani 1 1 d . . . C39 C 0.2319(5) 0.1774(4) 0.6406(2) 0.0183(12) Uani 1 1 d . . . C40 C 0.2439(6) 0.1736(4) 0.7014(2) 0.0243(13) Uani 1 1 d . . . H40 H 0.2257 0.1184 0.7134 0.029 Uiso 1 1 calc R . . C41 C 0.2819(6) 0.2494(4) 0.7432(2) 0.0313(15) Uani 1 1 d . . . H41 H 0.2911 0.2449 0.7832 0.038 Uiso 1 1 calc R . . C42 C 0.3068(6) 0.3321(4) 0.7274(3) 0.0332(15) Uani 1 1 d . . . H42 H 0.3339 0.3834 0.7564 0.040 Uiso 1 1 calc R . . C43 C 0.2910(6) 0.3384(4) 0.6676(2) 0.0290(14) Uani 1 1 d . . . H43 H 0.3055 0.3944 0.6564 0.035 Uiso 1 1 calc R . . C44 C 0.2543(6) 0.2629(4) 0.6252(2) 0.0261(14) Uani 1 1 d . . . H44 H 0.2439 0.2681 0.5854 0.031 Uiso 1 1 calc R . . C45 C 0.6566(6) 1.0838(4) 0.9444(2) 0.0308(15) Uani 1 1 d . . . C46 C 0.5846(6) 1.0023(5) 0.9150(2) 0.0327(15) Uani 1 1 d . . . C47 C 0.4680(6) 0.9896(5) 0.8678(2) 0.0380(17) Uani 1 1 d . . . H47 H 0.4238 1.0349 0.8539 0.046 Uiso 1 1 calc R . . C48 C 0.4367(6) 0.9010(5) 0.8485(2) 0.0352(16) Uani 1 1 d . . . H48 H 0.3672 0.8744 0.8181 0.042 Uiso 1 1 calc R . . C49 C 0.5270(6) 0.8533(4) 0.8818(2) 0.0305(15) Uani 1 1 d . . . C50 C 0.5280(6) 0.7604(4) 0.8731(2) 0.0304(15) Uani 1 1 d . . . C51 C 0.6027(6) 0.7113(5) 0.9088(2) 0.0324(15) Uani 1 1 d . . . C52 C 0.5891(6) 0.6166(5) 0.9038(2) 0.0319(15) Uani 1 1 d . . . H52 H 0.5364 0.5748 0.8735 0.038 Uiso 1 1 calc R . . C53 C 0.6662(6) 0.5979(5) 0.9507(3) 0.0359(16) Uani 1 1 d . . . H53 H 0.6780 0.5407 0.9583 0.043 Uiso 1 1 calc R . . C54 C 0.7270(6) 0.6814(5) 0.9868(3) 0.0333(16) Uani 1 1 d . . . C55 C 0.8068(6) 0.6909(4) 1.0429(2) 0.0290(14) Uani 1 1 d . . . C56 C 0.8587(6) 0.7719(4) 1.0789(2) 0.0301(15) Uani 1 1 d . . . C57 C 0.9269(6) 0.7821(5) 1.1389(2) 0.0348(16) Uani 1 1 d . . . H57 H 0.9407 0.7355 1.1595 0.042 Uiso 1 1 calc R . . C58 C 0.9657(7) 0.8680(5) 1.1589(2) 0.0389(17) Uani 1 1 d . . . H58 H 1.0112 0.8929 1.1963 0.047 Uiso 1 1 calc R . . C59 C 0.6351(6) 1.1704(4) 0.9258(2) 0.0301(15) Uani 1 1 d . . . C60 C 0.6217(6) 1.2457(4) 0.9672(2) 0.0317(15) Uani 1 1 d . . . H60 H 0.6247 1.2417 1.0072 0.038 Uiso 1 1 calc R . . C61 C 0.6040(7) 1.3265(5) 0.9506(3) 0.0400(17) Uani 1 1 d . . . H61 H 0.5954 1.3766 0.9795 0.048 Uiso 1 1 calc R . . C62 C 0.5984(7) 1.3348(5) 0.8903(3) 0.0369(16) Uani 1 1 d . . . H62 H 0.5885 1.3899 0.8789 0.044 Uiso 1 1 calc R . . C63 C 0.6080(7) 1.2600(5) 0.8498(3) 0.0375(17) Uani 1 1 d . . . H63 H 0.6028 1.2641 0.8097 0.045 Uiso 1 1 calc R . . C64 C 0.6250(7) 1.1792(4) 0.8652(2) 0.0354(16) Uani 1 1 d . . . H64 H 0.6301 1.1291 0.8359 0.042 Uiso 1 1 calc R . . C65 C 0.4334(6) 0.7052(4) 0.8219(2) 0.0288(14) Uani 1 1 d . . . C66 C 0.2872(6) 0.7000(4) 0.8232(3) 0.0327(15) Uani 1 1 d . . . H66 H 0.2480 0.7333 0.8549 0.039 Uiso 1 1 calc R . . C67 C 0.1985(7) 0.6449(4) 0.7772(3) 0.0361(16) Uani 1 1 d . . . H67 H 0.1001 0.6424 0.7778 0.043 Uiso 1 1 calc R . . C68 C 0.2566(6) 0.5936(4) 0.7305(3) 0.0331(15) Uani 1 1 d . . . H68 H 0.1975 0.5557 0.7003 0.040 Uiso 1 1 calc R . . C69 C 0.4019(6) 0.5994(4) 0.7291(3) 0.0304(14) Uani 1 1 d . . . H69 H 0.4416 0.5663 0.6975 0.036 Uiso 1 1 calc R . . C70 C 0.4890(6) 0.6546(4) 0.7749(2) 0.0306(15) Uani 1 1 d . . . H70 H 0.5872 0.6576 0.7740 0.037 Uiso 1 1 calc R . . C71 C 0.8437(6) 0.6069(4) 1.0623(2) 0.0316(15) Uani 1 1 d . . . C72 C 0.7415(7) 0.5426(5) 1.0737(3) 0.0410(17) Uani 1 1 d . . . H72 H 0.6468 0.5540 1.0727 0.049 Uiso 1 1 calc R . . C73 C 0.7773(8) 0.4614(5) 1.0865(3) 0.0469(19) Uani 1 1 d . . . H73 H 0.7074 0.4188 1.0944 0.056 Uiso 1 1 calc R . . C74 C 0.9176(8) 0.4443(5) 1.0876(3) 0.0469(19) Uani 1 1 d . . . H74 H 0.9419 0.3891 1.0949 0.056 Uiso 1 1 calc R . . C75 C 1.0216(8) 0.5081(5) 1.0778(3) 0.0468(19) Uani 1 1 d . . . H75 H 1.1166 0.4972 1.0793 0.056 Uiso 1 1 calc R . . C76 C 0.9825(7) 0.5884(5) 1.0658(2) 0.0402(18) Uani 1 1 d . . . H76 H 1.0531 0.6320 1.0597 0.048 Uiso 1 1 calc R . . C77 C 1.1127(7) 0.8570(5) 0.9947(3) 0.0427(18) Uani 1 1 d . . . H77 H 1.0924 0.8081 1.0133 0.051 Uiso 1 1 calc R . . C78 C 1.2384(6) 0.9146(4) 1.0073(2) 0.0287(14) Uani 1 1 d . . . C79 C 1.2231(7) 0.9754(4) 0.9691(2) 0.0297(15) Uani 1 1 d D . . C80 C 1.0963(6) 0.9509(4) 0.9347(2) 0.0295(15) Uani 1 1 d . . . C81 C 1.0409(6) 0.9915(5) 0.8875(2) 0.0330(16) Uani 1 1 d . . . C82 C 1.0744(6) 1.0824(4) 0.8871(2) 0.0318(15) Uani 1 1 d . . . C83 C 0.9424(6) 0.9322(4) 0.8397(2) 0.0307(15) Uani 1 1 d . . . C84 C 0.8166(6) 0.9575(4) 0.8168(2) 0.0354(16) Uani 1 1 d . . . H84 H 0.7903 1.0142 0.8313 0.042 Uiso 1 1 calc R . . C85 C 0.7290(7) 0.8989(5) 0.7721(3) 0.0412(18) Uani 1 1 d . . . H85 H 0.6428 0.9158 0.7583 0.049 Uiso 1 1 calc R . . C86 C 0.7680(8) 0.8183(5) 0.7488(3) 0.0425(18) Uani 1 1 d . . . H86 H 0.7106 0.7806 0.7180 0.051 Uiso 1 1 calc R . . C87 C 0.8920(8) 0.7916(5) 0.7703(3) 0.0516(19) Uani 1 1 d . . . H87 H 0.9182 0.7352 0.7548 0.062 Uiso 1 1 calc R . . C88 C 0.9789(7) 0.8493(5) 0.8157(3) 0.0403(17) Uani 1 1 d . . . H88 H 1.0636 0.8310 0.8299 0.048 Uiso 1 1 calc R . . Mn1 Mn 0.73233(9) 0.10527(6) 0.50801(3) 0.0194(2) Uani 1 1 d . . . Mn2 Mn 0.79831(11) 0.87731(8) 0.97415(4) 0.0460(3) Uani 1 1 d . . . N1 N 0.8717(4) 0.0651(3) 0.43884(17) 0.0185(10) Uani 1 1 d . . . N2 N 0.8733(4) 0.2243(3) 0.53310(17) 0.0190(10) Uani 1 1 d . . . N3 N 0.7256(4) 0.1121(3) 0.60413(17) 0.0177(10) Uani 1 1 d . . . N4 N 0.5009(4) 0.1191(3) 0.49818(17) 0.0173(10) Uani 1 1 d . . . N5 N 0.6165(5) 0.9174(4) 0.92269(19) 0.0329(13) Uani 1 1 d . . . N6 N 0.6911(5) 0.7502(4) 0.9600(2) 0.0333(13) Uani 1 1 d . . . N7 N 0.8568(5) 0.8557(3) 1.06574(19) 0.0303(12) Uani 1 1 d . . . N8 N 1.0242(5) 0.8792(4) 0.9532(2) 0.0444(15) Uani 1 1 d . . . H79 H 1.295(5) 1.022(3) 0.963(2) 0.034(17) Uiso 1 1 d 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 C28 0.040(4) 0.034(4) 0.023(3) 0.009(3) -0.003(3) 0.017(3) C1 0.016(3) 0.031(4) 0.010(2) 0.011(2) -0.003(2) 0.003(3) C2 0.022(3) 0.034(4) 0.010(3) 0.006(2) -0.001(2) 0.007(3) C3 0.021(3) 0.032(4) 0.012(3) 0.006(2) 0.000(2) 0.004(3) C4 0.015(3) 0.027(3) 0.010(2) 0.010(2) -0.008(2) -0.001(2) C5 0.018(3) 0.027(3) 0.010(2) 0.004(2) -0.004(2) 0.001(3) C6 0.016(3) 0.030(4) 0.019(3) 0.014(3) -0.006(2) 0.000(3) C7 0.027(3) 0.025(3) 0.018(3) 0.004(2) -0.002(2) -0.004(3) C8 0.032(3) 0.022(3) 0.021(3) 0.000(3) -0.002(3) 0.003(3) C9 0.021(3) 0.022(3) 0.017(3) 0.006(2) -0.005(2) -0.003(3) C10 0.016(3) 0.031(3) 0.011(2) 0.007(2) -0.005(2) 0.003(3) C11 0.022(3) 0.031(4) 0.008(2) 0.005(2) -0.001(2) 0.005(3) C12 0.028(3) 0.033(4) 0.007(2) 0.005(2) -0.004(2) 0.004(3) C13 0.027(3) 0.035(4) 0.012(3) 0.011(3) -0.001(2) 0.005(3) C14 0.017(3) 0.023(3) 0.011(2) 0.005(2) -0.002(2) 0.002(2) C15 0.017(3) 0.026(3) 0.012(2) 0.009(2) -0.001(2) 0.004(2) C16 0.019(3) 0.016(3) 0.011(2) 0.004(2) -0.005(2) 0.002(2) C17 0.021(3) 0.025(3) 0.013(3) 0.005(2) -0.007(2) -0.001(3) C18 0.026(3) 0.018(3) 0.010(2) 0.006(2) 0.001(2) 0.004(2) C19 0.025(3) 0.035(4) 0.022(3) 0.013(3) -0.002(2) 0.004(3) C20 0.024(3) 0.041(4) 0.045(4) 0.017(3) 0.001(3) 0.001(3) C21 0.037(4) 0.031(4) 0.025(3) 0.009(3) 0.006(3) -0.003(3) C22 0.046(4) 0.027(4) 0.015(3) 0.013(3) 0.002(3) 0.003(3) C23 0.026(3) 0.026(3) 0.018(3) 0.004(2) 0.000(2) 0.002(3) C24 0.029(3) 0.023(3) 0.011(2) 0.008(2) -0.003(2) -0.001(3) C25 0.020(3) 0.036(4) 0.023(3) -0.001(3) 0.003(2) -0.003(3) C26 0.033(4) 0.044(4) 0.023(3) 0.000(3) -0.003(3) -0.014(3) C27 0.050(4) 0.027(4) 0.013(3) -0.001(3) -0.002(3) -0.004(3) C29 0.030(3) 0.027(4) 0.020(3) 0.001(3) -0.010(2) 0.004(3) C30 0.022(3) 0.027(4) 0.015(3) 0.016(3) -0.004(2) 0.004(3) C31 0.022(3) 0.027(3) 0.010(2) 0.007(2) -0.010(2) 0.002(3) C32 0.022(3) 0.050(4) 0.014(3) 0.009(3) -0.003(2) 0.003(3) C33 0.022(3) 0.038(4) 0.017(3) 0.014(3) -0.005(2) -0.005(3) C34 0.033(3) 0.032(4) 0.025(3) 0.019(3) -0.006(3) -0.006(3) C35 0.025(3) 0.031(4) 0.016(3) 0.013(3) -0.002(2) 0.002(3) C36 0.023(3) 0.016(3) 0.015(3) 0.004(2) 0.000(2) 0.005(2) C37 0.021(3) 0.022(3) 0.015(3) 0.012(2) 0.000(2) 0.005(2) C38 0.017(3) 0.027(3) 0.014(3) 0.007(2) -0.004(2) 0.006(2) C39 0.016(3) 0.023(3) 0.014(3) 0.000(2) -0.001(2) 0.004(2) C40 0.026(3) 0.033(4) 0.013(3) 0.004(3) -0.003(2) 0.001(3) C41 0.029(3) 0.049(5) 0.013(3) -0.003(3) -0.003(2) 0.008(3) C42 0.028(3) 0.034(4) 0.028(3) -0.013(3) 0.000(3) -0.005(3) C43 0.029(3) 0.026(4) 0.030(3) 0.002(3) 0.006(3) 0.000(3) C44 0.020(3) 0.037(4) 0.020(3) 0.002(3) -0.002(2) 0.007(3) C45 0.028(3) 0.054(5) 0.012(3) 0.010(3) 0.001(2) 0.003(3) C46 0.033(4) 0.052(5) 0.017(3) 0.015(3) -0.003(3) 0.012(3) C47 0.036(4) 0.058(5) 0.022(3) 0.011(3) -0.009(3) 0.016(4) C48 0.035(4) 0.050(5) 0.020(3) 0.008(3) -0.007(3) 0.006(3) C49 0.029(3) 0.048(4) 0.015(3) 0.009(3) -0.005(2) 0.006(3) C50 0.025(3) 0.047(4) 0.021(3) 0.016(3) -0.007(2) 0.001(3) C51 0.021(3) 0.055(5) 0.024(3) 0.016(3) -0.001(2) 0.000(3) C52 0.032(4) 0.047(4) 0.018(3) 0.008(3) -0.006(3) 0.012(3) C53 0.036(4) 0.051(5) 0.027(3) 0.023(3) 0.000(3) 0.011(3) C54 0.025(3) 0.052(5) 0.026(3) 0.019(3) -0.002(3) -0.001(3) C55 0.022(3) 0.045(4) 0.022(3) 0.014(3) 0.000(2) 0.002(3) C56 0.028(3) 0.047(4) 0.020(3) 0.016(3) 0.003(3) 0.007(3) C57 0.042(4) 0.047(5) 0.019(3) 0.019(3) -0.005(3) 0.006(3) C58 0.045(4) 0.062(5) 0.014(3) 0.021(3) -0.009(3) 0.009(4) C59 0.030(3) 0.043(4) 0.021(3) 0.017(3) -0.004(3) 0.008(3) C60 0.043(4) 0.042(4) 0.011(3) 0.004(3) -0.003(3) 0.013(3) C61 0.052(4) 0.045(5) 0.018(3) -0.008(3) -0.003(3) 0.009(4) C62 0.045(4) 0.042(4) 0.025(3) 0.008(3) -0.003(3) 0.010(3) C63 0.052(4) 0.052(5) 0.018(3) 0.019(3) 0.005(3) 0.028(4) C64 0.054(4) 0.040(4) 0.012(3) -0.003(3) 0.000(3) 0.022(3) C65 0.030(3) 0.035(4) 0.025(3) 0.018(3) -0.007(3) 0.000(3) C66 0.033(4) 0.040(4) 0.026(3) 0.014(3) -0.008(3) 0.005(3) C67 0.028(3) 0.046(4) 0.038(4) 0.025(3) -0.011(3) 0.002(3) C68 0.035(4) 0.033(4) 0.030(3) 0.013(3) -0.017(3) -0.004(3) C69 0.027(3) 0.039(4) 0.027(3) 0.015(3) -0.005(3) 0.007(3) C70 0.024(3) 0.045(4) 0.024(3) 0.015(3) -0.006(3) -0.003(3) C71 0.029(3) 0.050(4) 0.017(3) 0.015(3) -0.010(2) 0.001(3) C72 0.029(4) 0.061(5) 0.034(4) 0.022(4) -0.014(3) 0.000(3) C73 0.049(5) 0.054(5) 0.035(4) 0.016(4) -0.019(3) -0.005(4) C74 0.072(6) 0.049(5) 0.020(3) 0.007(3) -0.015(3) 0.020(4) C75 0.043(4) 0.075(6) 0.032(4) 0.026(4) 0.004(3) 0.025(4) C76 0.029(4) 0.071(5) 0.025(3) 0.024(3) -0.004(3) 0.006(4) C77 0.040(4) 0.062(5) 0.032(4) 0.030(3) -0.003(3) 0.004(4) C78 0.030(3) 0.042(4) 0.017(3) 0.008(3) 0.001(2) 0.011(3) C79 0.036(4) 0.032(4) 0.019(3) 0.007(3) -0.014(3) 0.001(3) C80 0.029(3) 0.044(4) 0.015(3) 0.009(3) -0.002(2) 0.005(3) C81 0.025(3) 0.062(5) 0.014(3) 0.006(3) 0.000(2) 0.014(3) C82 0.037(4) 0.044(4) 0.015(3) 0.007(3) -0.002(3) 0.006(3) C83 0.038(4) 0.042(4) 0.013(3) 0.010(3) -0.002(3) 0.004(3) C84 0.042(4) 0.045(4) 0.020(3) 0.006(3) -0.005(3) 0.013(3) C85 0.037(4) 0.064(5) 0.026(3) 0.024(4) -0.007(3) 0.002(4) C86 0.061(5) 0.044(5) 0.020(3) 0.010(3) -0.009(3) -0.008(4) C87 0.066(5) 0.040(5) 0.047(4) 0.005(4) -0.004(4) 0.011(4) C88 0.037(4) 0.047(5) 0.038(4) 0.012(3) -0.006(3) 0.008(3) Mn1 0.0204(5) 0.0277(5) 0.0097(4) 0.0060(4) -0.0037(3) 0.0000(4) Mn2 0.0461(7) 0.0635(8) 0.0289(5) 0.0141(5) -0.0048(5) 0.0049(6) N1 0.023(2) 0.020(3) 0.012(2) 0.006(2) -0.0078(18) -0.002(2) N2 0.019(2) 0.026(3) 0.010(2) 0.005(2) -0.0017(18) -0.004(2) N3 0.021(2) 0.025(3) 0.008(2) 0.008(2) -0.0013(18) 0.002(2) N4 0.016(2) 0.021(3) 0.015(2) 0.0039(19) -0.0034(18) 0.003(2) N5 0.031(3) 0.048(4) 0.021(3) 0.017(2) -0.008(2) -0.002(3) N6 0.025(3) 0.053(4) 0.024(3) 0.022(3) -0.010(2) -0.003(3) N7 0.029(3) 0.045(4) 0.019(2) 0.013(2) 0.000(2) 0.005(3) N8 0.037(3) 0.064(4) 0.036(3) 0.029(3) -0.011(3) -0.001(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C28 C29 1.349(8) . ? C28 C27 1.393(8) . ? C1 N1 1.387(7) . ? C1 C38 1.406(7) 2_656 ? C1 C2 1.439(7) . ? C2 C3 1.346(7) . ? C3 C4 1.433(7) . ? C4 N1 1.376(6) . ? C4 C5 1.400(7) . ? C5 C6 1.404(7) . ? C5 C18 1.506(7) . ? C6 N2 1.388(6) . ? C6 C7 1.431(8) . ? C7 C8 1.348(7) . ? C8 C9 1.446(7) . ? C9 N2 1.345(7) . ? C9 C10 1.396(7) . ? C10 C11 1.407(7) . ? C10 C24 1.472(7) . ? C11 N3 1.356(7) . ? C11 C12 1.454(6) . ? C12 C13 1.341(7) . ? C13 C14 1.456(7) . ? C14 C15 1.369(7) . ? C14 N3 1.403(6) . ? C15 C16 1.429(7) . ? C15 C30 1.483(7) . ? C16 N4 1.395(6) 2_656 ? C16 C17 1.403(7) . ? C17 C37 1.410(7) 2_656 ? C17 Mn1 2.407(6) . ? C18 C19 1.367(7) . ? C18 C23 1.402(7) . ? C19 C20 1.382(7) . ? C20 C21 1.384(8) . ? C21 C22 1.350(8) . ? C22 C23 1.407(7) . ? C24 C25 1.382(7) . ? C24 C29 1.398(8) . ? C25 C26 1.364(8) . ? C26 C27 1.367(8) . ? C30 C35 1.374(7) . ? C30 C31 1.401(7) . ? C31 C32 1.400(7) . ? C32 C33 1.374(8) . ? C33 C34 1.381(8) . ? C34 C35 1.382(7) . ? C36 N4 1.345(6) . ? C36 C37 1.418(7) . ? C37 C17 1.410(7) 2_656 ? C37 C38 1.444(7) . ? C38 C1 1.406(7) 2_656 ? C38 C39 1.466(7) . ? C39 C44 1.403(8) . ? C39 C40 1.404(6) . ? C40 C41 1.360(8) . ? C41 C42 1.369(8) . ? C42 C43 1.391(8) . ? C43 C44 1.363(8) . ? C45 C46 1.388(8) . ? C45 C78 1.430(7) 2_777 ? C45 C59 1.478(8) . ? C46 N5 1.388(8) . ? C46 C47 1.463(8) . ? C47 C48 1.335(9) . ? C48 C49 1.435(8) . ? C49 C50 1.388(8) . ? C49 N5 1.396(7) . ? C50 C51 1.400(8) . ? C50 C65 1.496(8) . ? C51 N6 1.396(7) . ? C51 C52 1.412(8) . ? C52 C53 1.345(7) . ? C53 C54 1.429(9) . ? C54 N6 1.359(7) . ? C54 C55 1.422(8) . ? C55 C56 1.377(8) . ? C55 C71 1.486(8) . ? C56 N7 1.358(7) . ? C56 C57 1.453(7) . ? C57 C58 1.310(9) . ? C58 C82 1.449(8) 2_777 ? C59 C60 1.371(8) . ? C59 C64 1.416(7) . ? C60 C61 1.368(8) . ? C61 C62 1.407(8) . ? C62 C63 1.350(9) . ? C63 C64 1.356(8) . ? C65 C70 1.376(8) . ? C65 C66 1.383(8) . ? C66 C67 1.394(8) . ? C67 C68 1.390(9) . ? C68 C69 1.374(8) . ? C69 C70 1.385(8) . ? C71 C76 1.371(8) . ? C71 C72 1.379(8) . ? C72 C73 1.382(9) . ? C73 C74 1.379(9) . ? C74 C75 1.371(9) . ? C75 C76 1.374(9) . ? C77 N8 1.332(7) . ? C77 C78 1.387(8) . ? C78 C79 1.390(8) . ? C78 C45 1.430(7) 2_777 ? C79 C80 1.371(8) . ? C79 Mn2 2.413(6) 2_777 ? C80 N8 1.374(7) . ? C80 C81 1.429(8) . ? C81 C82 1.387(9) . ? C81 C83 1.492(8) . ? C82 N7 1.378(7) 2_777 ? C82 C58 1.449(8) 2_777 ? C83 C88 1.368(9) . ? C83 C84 1.384(8) . ? C84 C85 1.394(9) . ? C85 C86 1.342(9) . ? C86 C87 1.367(9) . ? C87 C88 1.393(9) . ? Mn1 N2 2.104(4) . ? Mn1 N1 2.179(4) . ? Mn1 N3 2.195(4) . ? Mn1 N4 2.223(4) . ? Mn2 N6 2.051(5) . ? Mn2 N5 2.213(5) . ? Mn2 N7 2.222(4) . ? Mn2 N8 2.226(6) . ? Mn2 C79 2.413(6) 2_777 ? N4 C16 1.395(6) 2_656 ? N7 C82 1.378(7) 2_777 ? 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 C29 C28 C27 120.5(6) . . ? N1 C1 C38 125.0(4) . 2_656 ? N1 C1 C2 109.3(5) . . ? C38 C1 C2 125.6(5) 2_656 . ? C3 C2 C1 106.9(5) . . ? C2 C3 C4 108.3(5) . . ? N1 C4 C5 126.1(5) . . ? N1 C4 C3 109.1(5) . . ? C5 C4 C3 124.8(5) . . ? C4 C5 C6 126.8(5) . . ? C4 C5 C18 119.4(4) . . ? C6 C5 C18 113.7(5) . . ? N2 C6 C5 124.7(5) . . ? N2 C6 C7 109.0(5) . . ? C5 C6 C7 126.0(5) . . ? C8 C7 C6 107.2(5) . . ? C7 C8 C9 107.2(5) . . ? N2 C9 C10 126.0(5) . . ? N2 C9 C8 109.5(4) . . ? C10 C9 C8 124.2(5) . . ? C9 C10 C11 123.6(5) . . ? C9 C10 C24 120.5(5) . . ? C11 C10 C24 115.8(4) . . ? N3 C11 C10 126.9(4) . . ? N3 C11 C12 109.2(5) . . ? C10 C11 C12 123.7(5) . . ? C13 C12 C11 107.1(5) . . ? C12 C13 C14 108.5(4) . . ? C15 C14 N3 124.6(4) . . ? C15 C14 C13 128.2(5) . . ? N3 C14 C13 106.9(4) . . ? C14 C15 C16 119.7(4) . . ? C14 C15 C30 121.5(5) . . ? C16 C15 C30 118.8(5) . . ? N4 C16 C17 109.9(4) 2_656 . ? N4 C16 C15 123.8(4) 2_656 . ? C17 C16 C15 126.3(5) . . ? C16 C17 C37 106.6(5) . 2_656 ? C16 C17 Mn1 101.5(4) . . ? C37 C17 Mn1 105.4(3) 2_656 . ? C19 C18 C23 118.6(5) . . ? C19 C18 C5 121.3(4) . . ? C23 C18 C5 119.7(5) . . ? C18 C19 C20 121.5(5) . . ? C19 C20 C21 119.6(6) . . ? C22 C21 C20 120.5(5) . . ? C21 C22 C23 120.2(5) . . ? C18 C23 C22 119.6(5) . . ? C25 C24 C29 117.4(5) . . ? C25 C24 C10 122.0(5) . . ? C29 C24 C10 120.5(5) . . ? C26 C25 C24 120.2(5) . . ? C25 C26 C27 122.4(6) . . ? C26 C27 C28 117.6(5) . . ? C28 C29 C24 121.8(5) . . ? C35 C30 C31 118.6(5) . . ? C35 C30 C15 121.2(5) . . ? C31 C30 C15 120.1(5) . . ? C32 C31 C30 120.2(5) . . ? C33 C32 C31 119.9(5) . . ? C32 C33 C34 119.8(5) . . ? C33 C34 C35 120.5(6) . . ? C30 C35 C34 121.0(5) . . ? N4 C36 C37 111.3(5) . . ? C17 C37 C36 105.7(4) 2_656 . ? C17 C37 C38 128.8(5) 2_656 . ? C36 C37 C38 125.0(5) . . ? C1 C38 C37 119.9(5) 2_656 . ? C1 C38 C39 123.4(4) 2_656 . ? C37 C38 C39 116.3(5) . . ? C44 C39 C40 117.1(5) . . ? C44 C39 C38 118.8(5) . . ? C40 C39 C38 123.9(5) . . ? C41 C40 C39 121.0(5) . . ? C40 C41 C42 121.2(5) . . ? C41 C42 C43 119.1(5) . . ? C44 C43 C42 120.3(6) . . ? C43 C44 C39 121.3(5) . . ? C46 C45 C78 119.9(6) . 2_777 ? C46 C45 C59 122.5(5) . . ? C78 C45 C59 117.5(6) 2_777 . ? N5 C46 C45 125.7(5) . . ? N5 C46 C47 107.5(6) . . ? C45 C46 C47 126.6(6) . . ? C48 C47 C46 107.5(6) . . ? C47 C48 C49 109.5(6) . . ? C50 C49 N5 126.6(5) . . ? C50 C49 C48 125.9(6) . . ? N5 C49 C48 107.4(6) . . ? C49 C50 C51 127.2(6) . . ? C49 C50 C65 117.3(5) . . ? C51 C50 C65 115.4(6) . . ? N6 C51 C50 124.1(6) . . ? N6 C51 C52 108.9(5) . . ? C50 C51 C52 126.6(6) . . ? C53 C52 C51 107.5(6) . . ? C52 C53 C54 107.9(6) . . ? N6 C54 C55 125.7(6) . . ? N6 C54 C53 108.9(5) . . ? C55 C54 C53 125.4(6) . . ? C56 C55 C54 125.0(6) . . ? C56 C55 C71 117.8(5) . . ? C54 C55 C71 117.1(6) . . ? N7 C56 C55 127.4(5) . . ? N7 C56 C57 107.5(5) . . ? C55 C56 C57 125.1(6) . . ? C58 C57 C56 108.3(5) . . ? C57 C58 C82 108.4(5) . 2_777 ? C60 C59 C64 117.3(5) . . ? C60 C59 C45 120.7(5) . . ? C64 C59 C45 122.0(6) . . ? C61 C60 C59 121.2(5) . . ? C60 C61 C62 120.9(6) . . ? C63 C62 C61 117.6(6) . . ? C62 C63 C64 122.4(5) . . ? C63 C64 C59 120.5(6) . . ? C70 C65 C66 119.0(6) . . ? C70 C65 C50 121.2(5) . . ? C66 C65 C50 119.7(6) . . ? C65 C66 C67 120.1(6) . . ? C68 C67 C66 120.2(6) . . ? C69 C68 C67 119.6(6) . . ? C68 C69 C70 119.7(6) . . ? C65 C70 C69 121.5(6) . . ? C76 C71 C72 117.5(6) . . ? C76 C71 C55 120.1(6) . . ? C72 C71 C55 122.3(6) . . ? C71 C72 C73 121.2(6) . . ? C74 C73 C72 119.3(7) . . ? C75 C74 C73 120.6(7) . . ? C74 C75 C76 118.6(7) . . ? C71 C76 C75 122.8(7) . . ? N8 C77 C78 112.9(6) . . ? C77 C78 C79 103.5(5) . . ? C77 C78 C45 125.5(5) . 2_777 ? C79 C78 C45 130.2(6) . 2_777 ? C80 C79 C78 108.7(6) . . ? C80 C79 Mn2 105.1(4) . 2_777 ? C78 C79 Mn2 109.8(4) . 2_777 ? C79 C80 N8 109.0(5) . . ? C79 C80 C81 127.8(6) . . ? N8 C80 C81 123.2(5) . . ? C82 C81 C80 121.5(6) . . ? C82 C81 C83 121.6(5) . . ? C80 C81 C83 116.9(6) . . ? N7 C82 C81 124.7(5) 2_777 . ? N7 C82 C58 107.1(6) 2_777 2_777 ? C81 C82 C58 128.0(6) . 2_777 ? C88 C83 C84 117.6(6) . . ? C88 C83 C81 119.0(6) . . ? C84 C83 C81 123.4(6) . . ? C83 C84 C85 120.6(6) . . ? C86 C85 C84 120.6(6) . . ? C85 C86 C87 120.1(7) . . ? C86 C87 C88 119.6(7) . . ? C83 C88 C87 121.5(6) . . ? N2 Mn1 N1 86.69(16) . . ? N2 Mn1 N3 84.46(15) . . ? N1 Mn1 N3 139.06(16) . . ? N2 Mn1 N4 117.51(17) . . ? N1 Mn1 N4 128.55(15) . . ? N3 Mn1 N4 90.50(15) . . ? N2 Mn1 C17 137.81(17) . . ? N1 Mn1 C17 81.38(17) . . ? N3 Mn1 C17 78.87(16) . . ? N4 Mn1 C17 101.23(17) . . ? N6 Mn2 N5 87.39(19) . . ? N6 Mn2 N7 85.95(18) . . ? N5 Mn2 N7 138.92(18) . . ? N6 Mn2 N8 113.5(2) . . ? N5 Mn2 N8 128.19(17) . . ? N7 Mn2 N8 91.28(17) . . ? N6 Mn2 C79 138.0(2) . 2_777 ? N5 Mn2 C79 78.90(19) . 2_777 ? N7 Mn2 C79 79.38(19) . 2_777 ? N8 Mn2 C79 106.0(2) . 2_777 ? C4 N1 C1 106.5(4) . . ? C4 N1 Mn1 123.5(4) . . ? C1 N1 Mn1 129.7(3) . . ? C9 N2 C6 107.0(4) . . ? C9 N2 Mn1 126.5(3) . . ? C6 N2 Mn1 124.2(3) . . ? C11 N3 C14 108.0(4) . . ? C11 N3 Mn1 124.8(3) . . ? C14 N3 Mn1 126.6(3) . . ? C36 N4 C16 106.4(4) . 2_656 ? C36 N4 Mn1 115.8(3) . . ? C16 N4 Mn1 127.7(3) 2_656 . ? C46 N5 C49 108.1(5) . . ? C46 N5 Mn2 130.3(4) . . ? C49 N5 Mn2 120.6(4) . . ? C54 N6 C51 106.7(5) . . ? C54 N6 Mn2 125.7(4) . . ? C51 N6 Mn2 124.4(4) . . ? C56 N7 C82 108.7(5) . 2_777 ? C56 N7 Mn2 122.1(4) . . ? C82 N7 Mn2 127.6(4) 2_777 . ? C77 N8 C80 105.5(5) . . ? C77 N8 Mn2 114.8(4) . . ? C80 N8 Mn2 122.7(4) . . ? _diffrn_measured_fraction_theta_max 0.841 _diffrn_reflns_theta_full 27.52 _diffrn_measured_fraction_theta_full 0.841 _refine_diff_density_max 0.519 _refine_diff_density_min -1.289 _refine_diff_density_rms 0.127