Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2003 data_global _publ_contact_author_name 'Dr. Michael Bolte' _journal_name_full 'J.Chem.Soc.,Dalton Trans.' _journal_coden_Cambridge 0186 #============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author # Name and address of author for correspondence ; Dr. Michael Bolte Institut f\"ur Organische Chemie J.-W.-Goethe-Universit\"at Marie-Curie-Str. 11 60439 Frankfurt/Main Germany ; _publ_contact_author_phone '49 69 798 29136' _publ_contact_author_fax '49 69 798 29128' _publ_contact_author_email bolte@chemie.uni-frankfurt.de _publ_requested_coeditor_name ' ' _publ_requested_category ' ' _publ_contact_letter ; Please consider this CIF submission as supplementary material for the manuscript entitled Cymantrene-Based Tris(1-pyrazolyl)borates: Synthesis and Structural Characterization of Di- and Trimetallic Complexes. by the authors Ali Haghiri Ilkhechi, Sheng Li Guo, Michael Bolte and Matthias Wagner intended for publication in Dalton Transactions. ; # 3. TITLE AND AUTHOR LIST _publ_section_title ; Cymantrene-Based Tris(1-pyrazolyl)borates: Synthesis and Structural Characterization of Di- and Trimetallic Complexes. ; # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_address 'A.Haghiri Ilkhechi' ; Institut f\"ur Anorganische Chemie J.-W.-Goethe-Universit\"at Frankfurt Marie-Curie-Str. 11 60439 Frankfurt/Main Germany ; S.L.Guo ; Institut f\"ur Anorganische Chemie J.-W.-Goethe-Universit\"at Frankfurt Marie-Curie-Str. 11 60439 Frankfurt/Main Germany ; M.Wagner ; Institut f\"ur Anorganische Chemie J.-W.-Goethe-Universit\"at Frankfurt Marie-Curie-Str. 11 60439 Frankfurt/Main Germany ; M.Bolte ; Institut f\"ur Organische Chemie J.-W.-Goethe-Universit\"at Frankfurt Marie-Curie-Str. 11 60439 Frankfurt/Main Germany ; # 4. TEXT _publ_section_abstract ; Abstract ; _publ_section_comment ; Comment ; _publ_section_exptl_prep ; Preparation ; _publ_section_exptl_refinement ; Refinement ; _publ_section_references ; Sheldrick, G.M. (1990). Acta Cryst. A46, 467 - 473. Sheldrick, G.M. (1991). SHELXTL-Plus. Release 4.1. Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, USA. Sheldrick, G.M. (1997). SHELXL-97. Program for the refinement of crystal structures. Univ. of G\"ottingen, Federal Republic of Germany. ; _publ_section_figure_captions ; Fig. 1 ; #=============================================================================# data_wa89 _database_code_CSD 196635 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H15 B Mn2 N6 O7' _chemical_formula_weight 572.07 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' B B 0.0013 0.0007 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 56.691(4) _cell_length_b 13.2772(6) _cell_length_c 19.5660(10) _cell_angle_alpha 90.00 _cell_angle_beta 103.776(5) _cell_angle_gamma 90.00 _cell_volume 14303.6(14) _cell_formula_units_Z 24 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 32425 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 26.2 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.594 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6912 _exptl_absorpt_coefficient_mu 1.113 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.8509 _exptl_absorpt_correction_T_max 0.9465 _exptl_absorpt_process_details 'MULABS (Spek, 1990; Blessing, 1995)' _exptl_special_details ; ? ; _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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 74118 _diffrn_reflns_av_R_equivalents 0.1263 _diffrn_reflns_av_sigmaI/netI 0.1239 _diffrn_reflns_limit_h_min -70 _diffrn_reflns_limit_h_max 70 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 26.24 _reflns_number_total 14138 _reflns_number_gt 7786 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _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^)+(0.0140P)^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 14138 _refine_ls_number_parameters 997 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1044 _refine_ls_R_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.0750 _refine_ls_wR_factor_gt 0.0650 _refine_ls_goodness_of_fit_ref 0.817 _refine_ls_restrained_S_all 0.817 _refine_ls_shift/su_max 0.003 _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 0.739768(10) 0.44994(6) 0.84444(3) 0.03170(16) Uani 1 1 d . . . O8 O 0.66554(4) 0.5227(2) 0.90011(15) 0.0270(7) Uani 1 1 d . . . H8 H 0.6597(7) 0.539(4) 0.859(2) 0.040(14) Uiso 1 1 d . . . B1 B 0.68595(7) 0.4527(4) 0.8973(2) 0.0271(11) Uani 1 1 d . . . N41 N 0.69333(5) 0.4133(3) 0.97353(16) 0.0280(8) Uani 1 1 d . . . N42 N 0.67375(5) 0.3944(3) 1.00220(16) 0.0289(8) Uani 1 1 d . . . C45 C 0.71378(6) 0.3874(4) 1.0216(2) 0.0311(10) Uani 1 1 d . . . H45 H 0.7298 0.3928 1.0149 0.037 Uiso 1 1 calc R . . C44 C 0.70791(7) 0.3520(4) 1.0815(2) 0.0361(11) Uani 1 1 d . . . H44 H 0.7186 0.3285 1.1235 0.043 Uiso 1 1 calc R . . C43 C 0.68238(7) 0.3589(4) 1.0663(2) 0.0321(10) Uani 1 1 d . . . H43 H 0.6727 0.3404 1.0979 0.039 Uiso 1 1 calc R . . N31 N 0.67336(5) 0.3647(3) 0.84967(16) 0.0278(8) Uani 1 1 d . . . N32 N 0.65130(5) 0.3389(3) 0.86285(16) 0.0275(8) Uani 1 1 d . . . C35 C 0.67786(6) 0.3037(3) 0.79992(19) 0.0290(10) Uani 1 1 d . . . H35 H 0.6920 0.3050 0.7821 0.035 Uiso 1 1 calc R . . C34 C 0.65847(7) 0.2382(4) 0.7786(2) 0.0351(10) Uani 1 1 d . . . H34 H 0.6566 0.1875 0.7435 0.042 Uiso 1 1 calc R . . C33 C 0.64244(6) 0.2629(3) 0.8198(2) 0.0307(10) Uani 1 1 d . . . H33 H 0.6274 0.2304 0.8176 0.037 Uiso 1 1 calc R . . C6 C 0.61386(7) 0.4702(3) 0.8722(2) 0.0337(10) Uani 1 1 d . . . O6 O 0.59630(5) 0.4967(2) 0.83256(16) 0.0410(8) Uani 1 1 d . . . C7 C 0.62473(7) 0.3305(4) 0.9649(2) 0.0324(10) Uani 1 1 d . . . O7 O 0.61486(5) 0.2633(3) 0.98328(16) 0.0430(8) Uani 1 1 d . . . C5 C 0.63339(6) 0.5168(4) 0.9982(2) 0.0331(10) Uani 1 1 d . . . O5 O 0.62778(5) 0.5705(3) 1.03737(15) 0.0408(8) Uani 1 1 d . . . C11 C 0.70700(6) 0.5072(3) 0.8698(2) 0.0308(10) Uani 1 1 d . . . C12 C 0.70685(7) 0.5284(4) 0.7983(2) 0.0379(11) Uani 1 1 d . . . H12 H 0.6950 0.5052 0.7585 0.045 Uiso 1 1 calc R . . C13 C 0.72724(7) 0.5899(4) 0.7956(3) 0.0502(14) Uani 1 1 d . . . H13 H 0.7314 0.6138 0.7543 0.060 Uiso 1 1 calc R . . C14 C 0.73991(7) 0.6086(4) 0.8649(3) 0.0472(13) Uani 1 1 d . . . H14 H 0.7542 0.6484 0.8788 0.057 Uiso 1 1 calc R . . C15 C 0.72791(6) 0.5584(4) 0.9110(2) 0.0358(11) Uani 1 1 d . . . H15 H 0.7329 0.5585 0.9609 0.043 Uiso 1 1 calc R . . Mn2 Mn 0.641052(9) 0.42990(5) 0.93511(3) 0.02763(15) Uani 1 1 d . . . C1 C 0.77191(7) 0.4513(4) 0.8704(2) 0.0361(11) Uani 1 1 d . . . O1 O 0.79322(5) 0.4554(3) 0.88716(15) 0.0430(8) Uani 1 1 d . . . C3 C 0.73798(6) 0.3306(4) 0.8861(2) 0.0345(11) Uani 1 1 d . . . O3 O 0.73675(5) 0.2527(3) 0.91110(16) 0.0412(8) Uani 1 1 d . . . C2 C 0.74025(7) 0.3888(4) 0.7625(2) 0.0437(13) Uani 1 1 d . . . O2 O 0.73995(5) 0.3513(3) 0.70941(17) 0.0592(11) Uani 1 1 d . . . N21 N 0.68223(5) 0.7673(3) 0.97931(17) 0.0318(8) Uani 1 1 d . . . N22 N 0.68240(6) 0.6719(3) 1.00191(18) 0.0344(9) Uani 1 1 d . . . H22 H 0.6782(7) 0.618(4) 0.968(2) 0.048(13) Uiso 1 1 d . . . C23 C 0.68970(9) 0.6700(4) 1.0720(2) 0.0515(14) Uani 1 1 d . . . H23 H 0.6915 0.6109 1.1002 0.062 Uiso 1 1 calc R . . C24 C 0.69422(8) 0.7651(4) 1.0970(2) 0.0448(12) Uani 1 1 d . . . H24 H 0.6996 0.7865 1.1445 0.054 Uiso 1 1 calc R . . C25 C 0.68910(7) 0.8237(4) 1.0361(2) 0.0388(11) Uani 1 1 d . . . H25 H 0.6904 0.8951 1.0356 0.047 Uiso 1 1 calc R . . Mn1A Mn 0.588078(10) 0.88199(5) 0.87253(3) 0.03219(16) Uani 1 1 d . . . O8A O 0.66728(4) 0.8318(2) 0.84632(14) 0.0278(6) Uani 1 1 d . . . H8A H 0.6729(8) 0.800(4) 0.896(3) 0.073(16) Uiso 1 1 d . . . B1A B 0.64591(8) 0.8987(4) 0.8431(2) 0.0305(11) Uani 1 1 d . . . N41A N 0.64104(5) 0.9406(3) 0.76662(16) 0.0293(8) Uani 1 1 d . . . N42A N 0.66189(5) 0.9620(3) 0.74607(17) 0.0305(8) Uani 1 1 d . . . C45A C 0.62168(6) 0.9630(3) 0.7129(2) 0.0303(10) Uani 1 1 d . . . H45A H 0.6051 0.9564 0.7139 0.036 Uiso 1 1 calc R . . C44A C 0.63020(7) 0.9965(4) 0.6571(2) 0.0346(10) Uani 1 1 d . . . H44A H 0.6209 1.0166 0.6122 0.041 Uiso 1 1 calc R . . C43A C 0.65549(6) 0.9950(3) 0.6801(2) 0.0286(10) Uani 1 1 d . . . H43A H 0.6665 1.0147 0.6526 0.034 Uiso 1 1 calc R . . N31A N 0.65636(5) 0.9860(3) 0.89321(16) 0.0275(8) Uani 1 1 d . . . N32A N 0.67912(5) 1.0155(3) 0.88767(17) 0.0304(8) Uani 1 1 d . . . C35A C 0.64953(7) 1.0470(4) 0.9402(2) 0.0323(10) Uani 1 1 d . . . H35A H 0.6344 1.0440 0.9531 0.039 Uiso 1 1 calc R . . C34A C 0.66770(7) 1.1136(4) 0.9662(2) 0.0366(10) Uani 1 1 d . . . H34A H 0.6678 1.1643 1.0006 0.044 Uiso 1 1 calc R . . C33A C 0.68601(7) 1.0922(3) 0.9321(2) 0.0326(10) Uani 1 1 d . . . H33A H 0.7011 1.1267 0.9393 0.039 Uiso 1 1 calc R . . C6A C 0.71896(7) 0.8884(4) 0.8890(2) 0.0375(11) Uani 1 1 d . . . O6A O 0.73564(5) 0.8655(3) 0.93163(16) 0.0506(9) Uani 1 1 d . . . C7A C 0.71068(7) 1.0249(4) 0.7944(2) 0.0368(12) Uani 1 1 d . . . O7A O 0.72155(5) 1.0898(3) 0.77660(16) 0.0460(9) Uani 1 1 d . . . C5A C 0.70122(7) 0.8403(4) 0.7588(2) 0.0338(11) Uani 1 1 d . . . O5A O 0.70590(5) 0.7852(3) 0.71871(16) 0.0426(8) Uani 1 1 d . . . C11A C 0.62377(6) 0.8383(3) 0.8623(2) 0.0305(10) Uani 1 1 d . . . C12A C 0.62108(7) 0.8153(4) 0.9310(2) 0.0405(12) Uani 1 1 d . . . H12A H 0.6307 0.8422 0.9736 0.049 Uiso 1 1 calc R . . C13A C 0.60179(7) 0.7457(4) 0.9259(3) 0.0451(13) Uani 1 1 d . . . H13A H 0.5964 0.7178 0.9643 0.054 Uiso 1 1 calc R . . C14A C 0.59211(7) 0.7253(4) 0.8550(3) 0.0439(12) Uani 1 1 d . . . H14A H 0.5787 0.6821 0.8367 0.053 Uiso 1 1 calc R . . C15A C 0.60547(7) 0.7791(4) 0.8146(2) 0.0377(11) Uani 1 1 d . . . H15A H 0.6029 0.7770 0.7648 0.045 Uiso 1 1 calc R . . Mn2A Mn 0.692767(9) 0.92712(5) 0.81990(3) 0.02934(15) Uani 1 1 d . . . C1A C 0.55715(8) 0.8759(4) 0.8207(2) 0.0381(11) Uani 1 1 d . . . O1A O 0.53773(5) 0.8695(3) 0.78521(16) 0.0466(8) Uani 1 1 d . . . C3A C 0.59216(7) 1.0048(4) 0.8401(2) 0.0386(11) Uani 1 1 d . . . O3A O 0.59496(5) 1.0840(3) 0.81874(17) 0.0446(8) Uani 1 1 d . . . C2A C 0.58002(6) 0.9290(4) 0.9497(2) 0.0367(10) Uani 1 1 d . . . O2A O 0.57556(5) 0.9578(3) 1.00075(16) 0.0463(8) Uani 1 1 d . . . N21A N 0.64602(5) 0.5896(3) 0.76693(17) 0.0309(8) Uani 1 1 d . . . N22A N 0.64882(5) 0.6841(3) 0.74699(17) 0.0304(8) Uani 1 1 d . . . H22A H 0.6553(8) 0.750(5) 0.782(3) 0.073(16) Uiso 1 1 d . . . C23A C 0.63646(7) 0.6993(4) 0.6802(2) 0.0347(11) Uani 1 1 d . . . H23A H 0.6355 0.7609 0.6550 0.042 Uiso 1 1 calc R . . C24A C 0.62551(7) 0.6110(4) 0.6546(2) 0.0360(11) Uani 1 1 d . . . H24A H 0.6156 0.5982 0.6090 0.043 Uiso 1 1 calc R . . C25A C 0.63216(7) 0.5438(4) 0.7108(2) 0.0393(11) Uani 1 1 d . . . H25A H 0.6275 0.4750 0.7093 0.047 Uiso 1 1 calc R . . Mn1B Mn 0.437545(10) 0.71803(6) 0.33678(3) 0.03472(16) Uani 1 1 d . . . O8B O 0.51283(4) 0.6444(2) 0.49203(14) 0.0254(7) Uani 1 1 d . . . H8B H 0.5167(7) 0.603(4) 0.469(2) 0.038(14) Uiso 1 1 d . . . B1B B 0.49633(7) 0.7198(4) 0.4480(2) 0.0279(10) Uani 1 1 d . . . N41B N 0.49446(5) 0.8007(3) 0.50278(16) 0.0278(8) Uani 1 1 d . . . N42B N 0.51597(5) 0.8187(3) 0.55043(16) 0.0298(8) Uani 1 1 d . . . C45B C 0.47766(7) 0.8651(4) 0.5147(2) 0.0363(11) Uani 1 1 d . . . H45B H 0.4612 0.8677 0.4889 0.044 Uiso 1 1 calc R . . C44B C 0.48792(8) 0.9261(4) 0.5695(2) 0.0423(11) Uani 1 1 d . . . H44B H 0.4803 0.9788 0.5891 0.051 Uiso 1 1 calc R . . C43B C 0.51200(8) 0.8946(4) 0.5908(2) 0.0414(12) Uani 1 1 d . . . H43B H 0.5238 0.9231 0.6286 0.050 Uiso 1 1 calc R . . N31B N 0.51224(5) 0.7678(3) 0.40115(15) 0.0260(8) Uani 1 1 d . . . N32B N 0.53579(5) 0.7817(3) 0.43687(16) 0.0292(8) Uani 1 1 d . . . C35B C 0.50828(7) 0.8125(3) 0.3380(2) 0.0312(10) Uani 1 1 d . . . H35B H 0.4933 0.8147 0.3036 0.037 Uiso 1 1 calc R . . C34B C 0.53013(7) 0.8551(4) 0.3318(2) 0.0337(11) Uani 1 1 d . . . H34B H 0.5331 0.8913 0.2929 0.040 Uiso 1 1 calc R . . C33B C 0.54646(7) 0.8333(4) 0.3944(2) 0.0324(10) Uani 1 1 d . . . H33B H 0.5631 0.8526 0.4057 0.039 Uiso 1 1 calc R . . C6B C 0.56472(6) 0.6359(4) 0.5159(2) 0.0355(11) Uani 1 1 d . . . O6B O 0.57817(5) 0.5794(3) 0.50136(15) 0.0394(8) Uani 1 1 d . . . C7B C 0.56829(7) 0.8123(4) 0.5681(2) 0.0374(11) Uani 1 1 d . . . O7B O 0.58438(6) 0.8648(3) 0.59081(17) 0.0598(10) Uani 1 1 d . . . C5B C 0.54927(7) 0.6862(4) 0.6273(2) 0.0343(10) Uani 1 1 d . . . O5B O 0.55476(5) 0.6683(3) 0.68669(15) 0.0403(8) Uani 1 1 d . . . C11B C 0.47167(6) 0.6677(3) 0.4063(2) 0.0316(10) Uani 1 1 d . . . C12B C 0.46734(7) 0.6174(4) 0.3407(2) 0.0391(11) Uani 1 1 d . . . H12B H 0.4776 0.6206 0.3087 0.047 Uiso 1 1 calc R . . C13B C 0.44540(8) 0.5615(4) 0.3297(3) 0.0510(13) Uani 1 1 d . . . H13B H 0.4387 0.5205 0.2901 0.061 Uiso 1 1 calc R . . C14B C 0.43553(8) 0.5779(4) 0.3876(3) 0.0566(15) Uani 1 1 d . . . H14B H 0.4208 0.5501 0.3942 0.068 Uiso 1 1 calc R . . C15B C 0.45143(7) 0.6437(4) 0.4356(2) 0.0409(12) Uani 1 1 d . . . H15B H 0.4490 0.6674 0.4792 0.049 Uiso 1 1 calc R . . Mn2B Mn 0.543650(10) 0.72677(5) 0.53673(3) 0.02790(15) Uani 1 1 d . . . C1B C 0.40924(8) 0.7536(4) 0.3548(2) 0.0402(11) Uani 1 1 d . . . O1B O 0.39099(5) 0.7726(3) 0.36920(18) 0.0585(10) Uani 1 1 d . . . C3B C 0.44630(7) 0.8464(4) 0.3343(2) 0.0385(11) Uani 1 1 d . . . O3B O 0.45101(5) 0.9314(3) 0.33013(17) 0.0491(8) Uani 1 1 d . . . C2B C 0.42665(6) 0.7166(3) 0.2435(3) 0.0363(11) Uani 1 1 d . . . O2B O 0.42007(5) 0.7106(3) 0.18254(16) 0.0410(8) Uani 1 1 d . . . N21B N 0.47843(5) 0.4988(3) 0.59258(17) 0.0288(8) Uani 1 1 d . . . N22B N 0.48937(6) 0.5900(3) 0.59850(18) 0.0314(9) Uani 1 1 d . . . H22B H 0.4968(8) 0.606(4) 0.569(3) 0.056(15) Uiso 1 1 d . . . C23B C 0.48467(7) 0.6452(4) 0.6501(2) 0.0391(11) Uani 1 1 d . . . H23B H 0.4903 0.7116 0.6628 0.047 Uiso 1 1 calc R . . C24B C 0.47010(7) 0.5876(4) 0.6819(2) 0.0486(14) Uani 1 1 d . . . H24B H 0.4639 0.6051 0.7213 0.058 Uiso 1 1 calc R . . C25B C 0.46650(7) 0.4991(4) 0.6443(2) 0.0367(11) Uani 1 1 d . . . H25B H 0.4568 0.4449 0.6536 0.044 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0258(3) 0.0375(5) 0.0316(3) 0.0051(3) 0.0065(2) 0.0001(3) O8 0.0281(13) 0.028(2) 0.0235(15) -0.0003(13) 0.0031(11) 0.0008(12) B1 0.025(2) 0.031(3) 0.025(2) -0.002(2) 0.0050(17) 0.0038(19) N41 0.0257(15) 0.031(2) 0.0279(17) -0.0007(16) 0.0078(13) -0.0005(14) N42 0.0309(16) 0.031(2) 0.0264(17) 0.0017(16) 0.0102(13) 0.0034(15) C45 0.0245(18) 0.039(3) 0.027(2) -0.001(2) 0.0020(15) 0.0051(18) C44 0.034(2) 0.045(4) 0.026(2) 0.005(2) 0.0017(16) 0.005(2) C43 0.036(2) 0.039(3) 0.024(2) 0.0042(19) 0.0121(17) 0.0046(19) N31 0.0219(14) 0.034(2) 0.0277(18) 0.0012(16) 0.0064(13) -0.0016(14) N32 0.0196(14) 0.032(2) 0.0301(18) -0.0002(16) 0.0041(13) 0.0006(14) C35 0.0307(19) 0.031(3) 0.025(2) -0.0033(18) 0.0069(16) 0.0008(17) C34 0.037(2) 0.031(3) 0.034(2) -0.010(2) 0.0017(17) 0.0033(19) C33 0.0274(18) 0.028(3) 0.034(2) -0.001(2) 0.0034(16) 0.0000(18) C6 0.037(2) 0.026(3) 0.040(2) -0.004(2) 0.0126(19) -0.0038(19) O6 0.0325(15) 0.032(2) 0.0521(19) -0.0068(16) -0.0023(14) 0.0008(13) C7 0.0271(19) 0.037(3) 0.036(2) -0.006(2) 0.0119(17) 0.0052(19) O7 0.0384(15) 0.038(2) 0.057(2) 0.0064(17) 0.0203(14) 0.0002(15) C5 0.0274(19) 0.035(3) 0.037(2) 0.010(2) 0.0083(17) 0.0032(18) O5 0.0467(16) 0.038(2) 0.0385(17) -0.0066(16) 0.0124(13) 0.0085(15) C11 0.0262(19) 0.032(3) 0.033(2) 0.004(2) 0.0060(16) 0.0048(17) C12 0.033(2) 0.039(3) 0.041(3) 0.009(2) 0.0072(18) 0.006(2) C13 0.035(2) 0.057(4) 0.063(3) 0.028(3) 0.021(2) 0.006(2) C14 0.026(2) 0.040(4) 0.078(4) 0.012(3) 0.018(2) -0.001(2) C15 0.0287(19) 0.033(3) 0.044(2) -0.004(2) 0.0066(17) -0.0037(19) Mn2 0.0252(3) 0.0264(4) 0.0316(3) -0.0007(3) 0.0074(2) 0.0017(3) C1 0.041(2) 0.037(3) 0.033(2) -0.004(2) 0.0131(18) -0.003(2) O1 0.0266(14) 0.055(3) 0.0448(18) -0.0144(16) 0.0040(12) -0.0046(14) C3 0.0231(19) 0.045(4) 0.035(2) 0.000(2) 0.0071(17) 0.0025(19) O3 0.0395(16) 0.036(2) 0.0494(19) 0.0071(16) 0.0135(14) 0.0052(14) C2 0.0247(19) 0.059(4) 0.044(3) 0.001(3) 0.0013(18) -0.011(2) O2 0.0422(17) 0.098(4) 0.0364(19) -0.021(2) 0.0074(14) -0.0108(18) N21 0.0354(17) 0.028(3) 0.0302(19) -0.0006(17) 0.0051(14) 0.0007(16) N22 0.0399(19) 0.033(3) 0.027(2) 0.0011(18) 0.0023(15) 0.0007(17) C23 0.077(3) 0.045(4) 0.028(3) 0.004(2) 0.004(2) -0.010(3) C24 0.058(3) 0.046(4) 0.024(2) -0.001(2) -0.0036(19) -0.005(2) C25 0.041(2) 0.032(3) 0.039(3) -0.010(2) 0.0011(19) -0.002(2) Mn1A 0.0299(3) 0.0284(4) 0.0402(4) 0.0010(3) 0.0120(3) 0.0015(3) O8A 0.0268(13) 0.0276(19) 0.0273(15) -0.0012(13) 0.0034(11) 0.0040(12) B1A 0.032(2) 0.026(3) 0.033(3) 0.000(2) 0.0065(19) 0.005(2) N41A 0.0275(15) 0.030(2) 0.0299(17) 0.0000(17) 0.0064(13) 0.0016(15) N42A 0.0251(15) 0.032(2) 0.036(2) -0.0038(17) 0.0098(14) -0.0007(14) C45A 0.0275(18) 0.029(3) 0.032(2) -0.0027(19) 0.0021(16) 0.0008(17) C44A 0.036(2) 0.035(3) 0.029(2) -0.002(2) -0.0005(17) 0.0004(19) C43A 0.0293(19) 0.032(3) 0.025(2) -0.0033(19) 0.0068(16) -0.0002(17) N31A 0.0269(15) 0.027(2) 0.0289(18) 0.0004(16) 0.0082(13) 0.0010(14) N32A 0.0292(16) 0.034(3) 0.0281(18) -0.0036(16) 0.0074(13) 0.0003(15) C35A 0.040(2) 0.029(3) 0.027(2) -0.0005(19) 0.0050(17) 0.0070(19) C34A 0.047(2) 0.031(3) 0.029(2) -0.003(2) 0.0030(18) 0.006(2) C33A 0.0315(19) 0.027(3) 0.035(2) -0.001(2) 0.0005(17) -0.0008(18) C6A 0.042(2) 0.037(3) 0.035(2) -0.006(2) 0.013(2) 0.000(2) O6A 0.0361(16) 0.071(3) 0.0375(18) 0.0024(18) -0.0044(14) 0.0119(16) C7A 0.026(2) 0.052(4) 0.032(2) -0.009(2) 0.0075(17) 0.004(2) O7A 0.0451(16) 0.042(2) 0.058(2) -0.0064(17) 0.0266(15) -0.0099(16) C5A 0.029(2) 0.041(3) 0.029(2) 0.006(2) 0.0021(17) 0.0031(19) O5A 0.0528(17) 0.037(2) 0.0395(18) -0.0047(17) 0.0145(14) 0.0050(16) C11A 0.032(2) 0.025(3) 0.036(2) 0.0016(19) 0.0100(17) 0.0043(17) C12A 0.031(2) 0.040(3) 0.049(3) 0.012(2) 0.0072(19) 0.009(2) C13A 0.038(2) 0.034(3) 0.068(3) 0.019(3) 0.021(2) 0.009(2) C14A 0.033(2) 0.030(3) 0.073(3) -0.001(3) 0.020(2) -0.001(2) C15A 0.033(2) 0.028(3) 0.053(3) -0.009(2) 0.0127(19) 0.003(2) Mn2A 0.0262(3) 0.0310(4) 0.0300(3) -0.0022(3) 0.0052(2) 0.0020(3) C1A 0.044(2) 0.038(3) 0.037(2) -0.003(2) 0.019(2) -0.002(2) O1A 0.0363(16) 0.052(3) 0.0468(19) -0.0043(17) 0.0004(14) -0.0031(15) C3A 0.034(2) 0.038(4) 0.047(3) -0.001(2) 0.0160(19) 0.007(2) O3A 0.0481(17) 0.028(2) 0.063(2) 0.0094(17) 0.0234(15) 0.0038(15) C2A 0.0279(19) 0.032(3) 0.049(3) 0.005(2) 0.0063(18) -0.0019(19) O2A 0.0467(17) 0.051(3) 0.0436(19) -0.0081(17) 0.0154(14) -0.0032(16) N21A 0.0339(16) 0.027(3) 0.0308(18) -0.0018(16) 0.0055(14) 0.0007(15) N22A 0.0295(16) 0.033(3) 0.0291(19) -0.0013(17) 0.0082(14) 0.0022(15) C23A 0.044(2) 0.041(3) 0.021(2) 0.002(2) 0.0126(17) 0.007(2) C24A 0.034(2) 0.048(3) 0.024(2) -0.006(2) 0.0026(16) -0.001(2) C25A 0.045(2) 0.036(3) 0.033(2) -0.010(2) 0.0007(18) -0.008(2) Mn1B 0.0286(3) 0.0288(5) 0.0425(4) 0.0055(3) 0.0000(3) -0.0026(3) O8B 0.0268(13) 0.026(2) 0.0243(15) -0.0011(13) 0.0069(11) -0.0004(12) B1B 0.029(2) 0.032(3) 0.022(2) 0.000(2) 0.0065(17) -0.002(2) N41B 0.0288(15) 0.027(2) 0.0271(17) -0.0032(15) 0.0066(13) -0.0030(14) N42B 0.0372(17) 0.029(2) 0.0228(17) -0.0042(15) 0.0060(14) -0.0085(15) C45B 0.039(2) 0.033(3) 0.042(3) -0.002(2) 0.0203(19) 0.005(2) C44B 0.058(3) 0.031(3) 0.048(3) -0.001(2) 0.032(2) 0.010(2) C43B 0.062(3) 0.038(3) 0.027(2) -0.009(2) 0.018(2) -0.010(2) N31B 0.0209(14) 0.034(2) 0.0216(16) 0.0000(15) 0.0014(12) -0.0014(14) N32B 0.0254(15) 0.032(2) 0.0287(17) -0.0038(16) 0.0045(13) -0.0026(15) C35B 0.039(2) 0.031(3) 0.020(2) 0.0034(18) 0.0014(16) 0.0023(18) C34B 0.040(2) 0.038(3) 0.025(2) 0.0028(19) 0.0112(17) -0.0074(19) C33B 0.0286(19) 0.040(3) 0.029(2) -0.002(2) 0.0078(17) -0.0079(18) C6B 0.0215(18) 0.056(4) 0.025(2) 0.009(2) -0.0022(16) -0.012(2) O6B 0.0288(13) 0.048(2) 0.0422(17) 0.0036(16) 0.0100(12) 0.0029(15) C7B 0.038(2) 0.043(3) 0.027(2) 0.011(2) -0.0020(18) -0.002(2) O7B 0.058(2) 0.058(3) 0.049(2) 0.0103(18) -0.0155(16) -0.0305(19) C5B 0.0275(19) 0.031(3) 0.043(3) -0.004(2) 0.0042(18) -0.0046(18) O5B 0.0551(18) 0.037(2) 0.0268(17) 0.0021(15) 0.0064(13) -0.0046(15) C11B 0.0261(19) 0.028(3) 0.037(2) 0.007(2) 0.0000(17) 0.0013(17) C12B 0.040(2) 0.033(3) 0.037(2) -0.001(2) -0.0071(18) 0.007(2) C13B 0.045(2) 0.021(3) 0.071(3) 0.002(3) -0.018(2) 0.002(2) C14B 0.033(2) 0.040(4) 0.082(4) 0.033(3) -0.014(2) -0.010(2) C15B 0.030(2) 0.039(3) 0.049(3) 0.018(2) 0.0012(19) -0.0009(19) Mn2B 0.0269(3) 0.0316(4) 0.0237(3) 0.0017(3) 0.0032(2) -0.0048(3) C1B 0.043(2) 0.027(3) 0.047(3) 0.004(2) 0.0023(19) -0.006(2) O1B 0.0460(17) 0.056(3) 0.077(2) 0.008(2) 0.0225(17) 0.0072(18) C3B 0.031(2) 0.037(4) 0.042(3) 0.002(2) -0.0012(18) -0.002(2) O3B 0.0526(18) 0.033(3) 0.056(2) 0.0023(18) 0.0013(15) -0.0085(17) C2B 0.0199(18) 0.018(3) 0.069(3) 0.005(2) 0.0060(19) 0.0017(17) O2B 0.0448(16) 0.032(2) 0.0422(19) 0.0003(16) 0.0021(14) -0.0031(14) N21B 0.0281(16) 0.028(2) 0.0329(19) -0.0009(16) 0.0127(14) -0.0035(15) N22B 0.0334(17) 0.035(3) 0.0269(18) 0.0012(17) 0.0086(15) -0.0023(16) C23B 0.042(2) 0.040(3) 0.036(2) -0.009(2) 0.0096(19) -0.004(2) C24B 0.046(2) 0.069(4) 0.038(3) -0.016(3) 0.025(2) -0.005(2) C25B 0.0293(19) 0.052(4) 0.032(2) -0.003(2) 0.0133(17) -0.006(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 C1 1.772(4) . ? Mn1 C3 1.795(5) . ? Mn1 C2 1.804(5) . ? Mn1 C13 2.133(5) . ? Mn1 C12 2.141(4) . ? Mn1 C14 2.144(5) . ? Mn1 C15 2.153(4) . ? Mn1 C11 2.171(4) . ? O8 B1 1.496(5) . ? O8 Mn2 2.090(3) . ? O8 H8 0.82(4) . ? B1 N41 1.542(5) . ? B1 N31 1.557(6) . ? B1 C11 1.594(6) . ? N41 C45 1.352(5) . ? N41 N42 1.380(4) . ? N42 C43 1.321(5) . ? N42 Mn2 2.055(3) . ? C45 C44 1.376(5) . ? C45 H45 0.9500 . ? C44 C43 1.410(5) . ? C44 H44 0.9500 . ? C43 H43 0.9500 . ? N31 C35 1.337(5) . ? N31 N32 1.379(4) . ? N32 C33 1.333(5) . ? N32 Mn2 2.047(3) . ? C35 C34 1.385(6) . ? C35 H35 0.9500 . ? C34 C33 1.391(5) . ? C34 H34 0.9500 . ? C33 H33 0.9500 . ? C6 O6 1.161(5) . ? C6 Mn2 1.810(4) . ? C7 O7 1.155(5) . ? C7 Mn2 1.787(5) . ? C5 O5 1.146(5) . ? C5 Mn2 1.816(5) . ? C11 C12 1.425(6) . ? C11 C15 1.436(6) . ? C12 C13 1.427(6) . ? C12 H12 0.9500 . ? C13 C14 1.397(7) . ? C13 H13 0.9500 . ? C14 C15 1.419(6) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C1 O1 1.175(4) . ? C3 O3 1.154(5) . ? C2 O2 1.148(5) . ? N21 C25 1.320(5) . ? N21 N22 1.342(5) . ? N22 C23 1.335(5) . ? N22 H22 0.97(5) . ? C23 C24 1.355(7) . ? C23 H23 0.9500 . ? C24 C25 1.395(6) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? Mn1A C3A 1.785(5) . ? Mn1A C2A 1.792(5) . ? Mn1A C1A 1.806(5) . ? Mn1A C14A 2.130(5) . ? Mn1A C12A 2.139(4) . ? Mn1A C13A 2.141(5) . ? Mn1A C15A 2.157(4) . ? Mn1A C11A 2.160(4) . ? O8A B1A 1.491(5) . ? O8A Mn2A 2.076(3) . ? O8A H8A 1.04(6) . ? B1A N31A 1.542(6) . ? B1A N41A 1.558(6) . ? B1A C11A 1.607(6) . ? N41A C45A 1.359(5) . ? N41A N42A 1.366(4) . ? N42A C43A 1.330(5) . ? N42A Mn2A 2.040(3) . ? C45A C44A 1.369(5) . ? C45A H45A 0.9500 . ? C44A C43A 1.397(5) . ? C44A H44A 0.9500 . ? C43A H43A 0.9500 . ? N31A C35A 1.350(5) . ? N31A N32A 1.377(4) . ? N32A C33A 1.336(5) . ? N32A Mn2A 2.054(3) . ? C35A C34A 1.361(6) . ? C35A H35A 0.9500 . ? C34A C33A 1.390(5) . ? C34A H34A 0.9500 . ? C33A H33A 0.9500 . ? C6A O6A 1.144(5) . ? C6A Mn2A 1.827(5) . ? C7A O7A 1.160(5) . ? C7A Mn2A 1.791(5) . ? C5A O5A 1.149(5) . ? C5A Mn2A 1.806(5) . ? C11A C12A 1.423(6) . ? C11A C15A 1.450(6) . ? C12A C13A 1.417(6) . ? C12A H12A 0.9500 . ? C13A C14A 1.393(7) . ? C13A H13A 0.9500 . ? C14A C15A 1.412(6) . ? C14A H14A 0.9500 . ? C15A H15A 0.9500 . ? C1A O1A 1.157(5) . ? C3A O3A 1.155(5) . ? C2A O2A 1.151(5) . ? N21A C25A 1.334(5) . ? N21A N22A 1.335(5) . ? N22A C23A 1.343(5) . ? N22A H22A 1.12(6) . ? C23A C24A 1.363(6) . ? C23A H23A 0.9500 . ? C24A C25A 1.397(6) . ? C24A H24A 0.9500 . ? C25A H25A 0.9500 . ? Mn1B C3B 1.779(5) . ? Mn1B C2B 1.783(5) . ? Mn1B C1B 1.786(4) . ? Mn1B C14B 2.126(5) . ? Mn1B C13B 2.136(5) . ? Mn1B C12B 2.141(4) . ? Mn1B C15B 2.146(4) . ? Mn1B C11B 2.188(4) . ? O8B B1B 1.494(5) . ? O8B Mn2B 2.070(3) . ? O8B H8B 0.78(4) . ? B1B N41B 1.538(6) . ? B1B N31B 1.567(5) . ? B1B C11B 1.598(6) . ? N41B C45B 1.342(5) . ? N41B N42B 1.368(4) . ? N42B C43B 1.333(5) . ? N42B Mn2B 2.055(3) . ? C45B C44B 1.359(6) . ? C45B H45B 0.9500 . ? C44B C43B 1.393(6) . ? C44B H44B 0.9500 . ? C43B H43B 0.9500 . ? N31B C35B 1.341(5) . ? N31B N32B 1.364(4) . ? N32B C33B 1.329(5) . ? N32B Mn2B 2.033(3) . ? C35B C34B 1.393(5) . ? C35B H35B 0.9500 . ? C34B C33B 1.379(6) . ? C34B H34B 0.9500 . ? C33B H33B 0.9500 . ? C6B O6B 1.153(5) . ? C6B Mn2B 1.811(5) . ? C7B O7B 1.150(5) . ? C7B Mn2B 1.791(5) . ? C5B O5B 1.154(5) . ? C5B Mn2B 1.806(5) . ? C11B C12B 1.416(6) . ? C11B C15B 1.435(5) . ? C12B C13B 1.420(6) . ? C12B H12B 0.9500 . ? C13B C14B 1.395(7) . ? C13B H13B 0.9500 . ? C14B C15B 1.434(7) . ? C14B H14B 0.9500 . ? C15B H15B 0.9500 . ? C1B O1B 1.164(5) . ? C3B O3B 1.168(6) . ? C2B O2B 1.164(5) . ? N21B C25B 1.343(5) . ? N21B N22B 1.353(5) . ? N22B C23B 1.325(5) . ? N22B H22B 0.82(4) . ? C23B C24B 1.377(6) . ? C23B H23B 0.9500 . ? C24B C25B 1.375(7) . ? C24B H24B 0.9500 . ? C25B H25B 0.9500 . ? 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 C1 Mn1 C3 92.52(19) . . ? C1 Mn1 C2 91.58(17) . . ? C3 Mn1 C2 91.2(2) . . ? C1 Mn1 C13 109.3(2) . . ? C3 Mn1 C13 157.46(16) . . ? C2 Mn1 C13 93.9(2) . . ? C1 Mn1 C12 148.2(2) . . ? C3 Mn1 C12 118.90(17) . . ? C2 Mn1 C12 92.32(19) . . ? C13 Mn1 C12 39.01(16) . . ? C1 Mn1 C14 88.78(19) . . ? C3 Mn1 C14 141.32(19) . . ? C2 Mn1 C14 127.5(2) . . ? C13 Mn1 C14 38.12(19) . . ? C12 Mn1 C14 64.17(18) . . ? C1 Mn1 C15 105.52(18) . . ? C3 Mn1 C15 104.85(18) . . ? C2 Mn1 C15 155.7(2) . . ? C13 Mn1 C15 64.51(19) . . ? C12 Mn1 C15 64.09(17) . . ? C14 Mn1 C15 38.56(16) . . ? C1 Mn1 C11 143.95(18) . . ? C3 Mn1 C11 93.52(17) . . ? C2 Mn1 C11 123.75(16) . . ? C13 Mn1 C11 65.52(15) . . ? C12 Mn1 C11 38.59(15) . . ? C14 Mn1 C11 65.09(16) . . ? C15 Mn1 C11 38.78(15) . . ? B1 O8 Mn2 103.1(2) . . ? B1 O8 H8 106(3) . . ? Mn2 O8 H8 109(3) . . ? O8 B1 N41 102.0(3) . . ? O8 B1 N31 103.9(3) . . ? N41 B1 N31 107.7(4) . . ? O8 B1 C11 112.2(4) . . ? N41 B1 C11 115.3(3) . . ? N31 B1 C11 114.4(3) . . ? C45 N41 N42 108.1(3) . . ? C45 N41 B1 138.5(3) . . ? N42 N41 B1 113.3(3) . . ? C43 N42 N41 107.4(3) . . ? C43 N42 Mn2 139.7(2) . . ? N41 N42 Mn2 112.9(2) . . ? N41 C45 C44 109.7(3) . . ? N41 C45 H45 125.1 . . ? C44 C45 H45 125.1 . . ? C45 C44 C43 104.0(3) . . ? C45 C44 H44 128.0 . . ? C43 C44 H44 128.0 . . ? N42 C43 C44 110.7(3) . . ? N42 C43 H43 124.7 . . ? C44 C43 H43 124.7 . . ? C35 N31 N32 108.9(3) . . ? C35 N31 B1 138.6(3) . . ? N32 N31 B1 112.4(3) . . ? C33 N32 N31 107.0(3) . . ? C33 N32 Mn2 139.2(2) . . ? N31 N32 Mn2 113.7(2) . . ? N31 C35 C34 108.9(3) . . ? N31 C35 H35 125.5 . . ? C34 C35 H35 125.5 . . ? C35 C34 C33 105.0(4) . . ? C35 C34 H34 127.5 . . ? C33 C34 H34 127.5 . . ? N32 C33 C34 110.1(3) . . ? N32 C33 H33 124.9 . . ? C34 C33 H33 124.9 . . ? O6 C6 Mn2 179.1(4) . . ? O7 C7 Mn2 177.0(4) . . ? O5 C5 Mn2 177.7(4) . . ? C12 C11 C15 105.6(3) . . ? C12 C11 B1 126.2(3) . . ? C15 C11 B1 127.6(4) . . ? C12 C11 Mn1 69.5(2) . . ? C15 C11 Mn1 69.9(2) . . ? B1 C11 Mn1 131.9(3) . . ? C11 C12 C13 109.5(4) . . ? C11 C12 Mn1 71.9(2) . . ? C13 C12 Mn1 70.2(2) . . ? C11 C12 H12 125.2 . . ? C13 C12 H12 125.2 . . ? Mn1 C12 H12 124.3 . . ? C14 C13 C12 107.4(4) . . ? C14 C13 Mn1 71.4(3) . . ? C12 C13 Mn1 70.8(3) . . ? C14 C13 H13 126.3 . . ? C12 C13 H13 126.3 . . ? Mn1 C13 H13 123.2 . . ? C13 C14 C15 108.6(4) . . ? C13 C14 Mn1 70.5(3) . . ? C15 C14 Mn1 71.0(3) . . ? C13 C14 H14 125.7 . . ? C15 C14 H14 125.7 . . ? Mn1 C14 H14 124.4 . . ? C14 C15 C11 108.8(4) . . ? C14 C15 Mn1 70.4(3) . . ? C11 C15 Mn1 71.3(2) . . ? C14 C15 H15 125.6 . . ? C11 C15 H15 125.6 . . ? Mn1 C15 H15 124.3 . . ? C7 Mn2 C6 90.96(19) . . ? C7 Mn2 C5 91.23(19) . . ? C6 Mn2 C5 88.35(18) . . ? C7 Mn2 N32 92.50(16) . . ? C6 Mn2 N32 92.34(16) . . ? C5 Mn2 N32 176.19(16) . . ? C7 Mn2 N42 94.65(16) . . ? C6 Mn2 N42 174.35(17) . . ? C5 Mn2 N42 92.13(15) . . ? N32 Mn2 N42 86.82(12) . . ? C7 Mn2 O8 168.01(15) . . ? C6 Mn2 O8 97.31(15) . . ? C5 Mn2 O8 97.64(15) . . ? N32 Mn2 O8 78.56(12) . . ? N42 Mn2 O8 77.05(12) . . ? O1 C1 Mn1 177.9(4) . . ? O3 C3 Mn1 178.2(4) . . ? O2 C2 Mn1 178.0(4) . . ? C25 N21 N22 106.3(4) . . ? C23 N22 N21 109.4(4) . . ? C23 N22 H22 131(3) . . ? N21 N22 H22 119(3) . . ? N22 C23 C24 109.8(5) . . ? N22 C23 H23 125.1 . . ? C24 C23 H23 125.1 . . ? C23 C24 C25 103.3(4) . . ? C23 C24 H24 128.4 . . ? C25 C24 H24 128.4 . . ? N21 C25 C24 111.2(5) . . ? N21 C25 H25 124.4 . . ? C24 C25 H25 124.4 . . ? C3A Mn1A C2A 93.6(2) . . ? C3A Mn1A C1A 91.8(2) . . ? C2A Mn1A C1A 94.61(18) . . ? C3A Mn1A C14A 143.82(18) . . ? C2A Mn1A C14A 122.4(2) . . ? C1A Mn1A C14A 89.6(2) . . ? C3A Mn1A C12A 113.45(19) . . ? C2A Mn1A C12A 93.40(18) . . ? C1A Mn1A C12A 152.9(2) . . ? C14A Mn1A C12A 64.40(19) . . ? C3A Mn1A C13A 152.02(18) . . ? C2A Mn1A C13A 91.1(2) . . ? C1A Mn1A C13A 115.3(2) . . ? C14A Mn1A C13A 38.06(18) . . ? C12A Mn1A C13A 38.66(17) . . ? C3A Mn1A C15A 106.10(18) . . ? C2A Mn1A C15A 154.7(2) . . ? C1A Mn1A C15A 100.42(18) . . ? C14A Mn1A C15A 38.45(16) . . ? C12A Mn1A C15A 64.41(17) . . ? C13A Mn1A C15A 64.09(18) . . ? C3A Mn1A C11A 90.49(17) . . ? C2A Mn1A C11A 127.21(17) . . ? C1A Mn1A C11A 137.88(18) . . ? C14A Mn1A C11A 65.41(16) . . ? C12A Mn1A C11A 38.66(15) . . ? C13A Mn1A C11A 65.11(16) . . ? C15A Mn1A C11A 39.26(15) . . ? B1A O8A Mn2A 103.5(3) . . ? B1A O8A H8A 110(3) . . ? Mn2A O8A H8A 114(3) . . ? O8A B1A N31A 103.6(3) . . ? O8A B1A N41A 102.1(3) . . ? N31A B1A N41A 107.2(4) . . ? O8A B1A C11A 111.4(4) . . ? N31A B1A C11A 115.4(3) . . ? N41A B1A C11A 115.6(3) . . ? C45A N41A N42A 108.8(3) . . ? C45A N41A B1A 138.3(3) . . ? N42A N41A B1A 112.9(3) . . ? C43A N42A N41A 107.4(3) . . ? C43A N42A Mn2A 138.8(2) . . ? N41A N42A Mn2A 113.6(2) . . ? N41A C45A C44A 108.3(3) . . ? N41A C45A H45A 125.8 . . ? C44A C45A H45A 125.8 . . ? C45A C44A C43A 105.6(4) . . ? C45A C44A H44A 127.2 . . ? C43A C44A H44A 127.2 . . ? N42A C43A C44A 109.8(3) . . ? N42A C43A H43A 125.1 . . ? C44A C43A H43A 125.1 . . ? C35A N31A N32A 108.0(3) . . ? C35A N31A B1A 139.1(3) . . ? N32A N31A B1A 112.9(3) . . ? C33A N32A N31A 107.4(3) . . ? C33A N32A Mn2A 139.4(3) . . ? N31A N32A Mn2A 113.1(2) . . ? N31A C35A C34A 109.3(3) . . ? N31A C35A H35A 125.4 . . ? C34A C35A H35A 125.4 . . ? C35A C34A C33A 105.9(4) . . ? C35A C34A H34A 127.1 . . ? C33A C34A H34A 127.1 . . ? N32A C33A C34A 109.4(4) . . ? N32A C33A H33A 125.3 . . ? C34A C33A H33A 125.3 . . ? O6A C6A Mn2A 178.6(4) . . ? O7A C7A Mn2A 177.6(4) . . ? O5A C5A Mn2A 178.0(4) . . ? C12A C11A C15A 105.7(4) . . ? C12A C11A B1A 126.4(4) . . ? C15A C11A B1A 126.8(4) . . ? C12A C11A Mn1A 69.9(2) . . ? C15A C11A Mn1A 70.3(2) . . ? B1A C11A Mn1A 133.6(3) . . ? C13A C12A C11A 109.2(4) . . ? C13A C12A Mn1A 70.8(2) . . ? C11A C12A Mn1A 71.5(2) . . ? C13A C12A H12A 125.4 . . ? C11A C12A H12A 125.4 . . ? Mn1A C12A H12A 124.0 . . ? C14A C13A C12A 108.2(4) . . ? C14A C13A Mn1A 70.6(3) . . ? C12A C13A Mn1A 70.6(3) . . ? C14A C13A H13A 125.9 . . ? C12A C13A H13A 125.9 . . ? Mn1A C13A H13A 124.5 . . ? C13A C14A C15A 108.8(4) . . ? C13A C14A Mn1A 71.4(3) . . ? C15A C14A Mn1A 71.8(3) . . ? C13A C14A H14A 125.6 . . ? C15A C14A H14A 125.6 . . ? Mn1A C14A H14A 122.8 . . ? C14A C15A C11A 108.2(4) . . ? C14A C15A Mn1A 69.7(3) . . ? C11A C15A Mn1A 70.5(2) . . ? C14A C15A H15A 125.9 . . ? C11A C15A H15A 125.9 . . ? Mn1A C15A H15A 125.5 . . ? C7A Mn2A C5A 91.22(19) . . ? C7A Mn2A C6A 89.7(2) . . ? C5A Mn2A C6A 90.76(18) . . ? C7A Mn2A N42A 94.93(17) . . ? C5A Mn2A N42A 89.68(16) . . ? C6A Mn2A N42A 175.32(17) . . ? C7A Mn2A N32A 95.23(17) . . ? C5A Mn2A N32A 172.67(16) . . ? C6A Mn2A N32A 92.73(16) . . ? N42A Mn2A N32A 86.32(13) . . ? C7A Mn2A O8A 170.23(16) . . ? C5A Mn2A O8A 94.92(16) . . ? C6A Mn2A O8A 97.78(16) . . ? N42A Mn2A O8A 77.54(12) . . ? N32A Mn2A O8A 78.23(12) . . ? O1A C1A Mn1A 176.8(4) . . ? O3A C3A Mn1A 179.3(4) . . ? O2A C2A Mn1A 177.6(4) . . ? C25A N21A N22A 106.0(4) . . ? N21A N22A C23A 110.8(4) . . ? N21A N22A H22A 127(3) . . ? C23A N22A H22A 119(3) . . ? N22A C23A C24A 108.3(4) . . ? N22A C23A H23A 125.8 . . ? C24A C23A H23A 125.8 . . ? C23A C24A C25A 104.3(4) . . ? C23A C24A H24A 127.9 . . ? C25A C24A H24A 127.9 . . ? N21A C25A C24A 110.6(4) . . ? N21A C25A H25A 124.7 . . ? C24A C25A H25A 124.7 . . ? C3B Mn1B C2B 90.7(2) . . ? C3B Mn1B C1B 91.3(2) . . ? C2B Mn1B C1B 95.51(18) . . ? C3B Mn1B C14B 153.9(2) . . ? C2B Mn1B C14B 115.2(2) . . ? C1B Mn1B C14B 89.3(2) . . ? C3B Mn1B C13B 150.02(18) . . ? C2B Mn1B C13B 87.2(2) . . ? C1B Mn1B C13B 118.7(2) . . ? C14B Mn1B C13B 38.2(2) . . ? C3B Mn1B C12B 112.08(19) . . ? C2B Mn1B C12B 96.20(17) . . ? C1B Mn1B C12B 153.7(2) . . ? C14B Mn1B C12B 64.35(19) . . ? C13B Mn1B C12B 38.79(17) . . ? C3B Mn1B C15B 114.8(2) . . ? C2B Mn1B C15B 151.8(2) . . ? C1B Mn1B C15B 95.62(18) . . ? C14B Mn1B C15B 39.21(19) . . ? C13B Mn1B C15B 64.8(2) . . ? C12B Mn1B C15B 64.16(17) . . ? C3B Mn1B C11B 95.66(18) . . ? C2B Mn1B C11B 132.30(16) . . ? C1B Mn1B C11B 131.38(18) . . ? C14B Mn1B C11B 65.15(16) . . ? C13B Mn1B C11B 64.91(17) . . ? C12B Mn1B C11B 38.17(16) . . ? C15B Mn1B C11B 38.65(14) . . ? B1B O8B Mn2B 103.9(2) . . ? B1B O8B H8B 111(3) . . ? Mn2B O8B H8B 107(3) . . ? O8B B1B N41B 101.7(3) . . ? O8B B1B N31B 104.0(3) . . ? N41B B1B N31B 105.5(4) . . ? O8B B1B C11B 110.9(4) . . ? N41B B1B C11B 117.4(3) . . ? N31B B1B C11B 115.6(3) . . ? C45B N41B N42B 108.9(3) . . ? C45B N41B B1B 137.4(3) . . ? N42B N41B B1B 113.5(3) . . ? C43B N42B N41B 106.7(3) . . ? C43B N42B Mn2B 140.2(3) . . ? N41B N42B Mn2B 113.0(2) . . ? N41B C45B C44B 109.2(4) . . ? N41B C45B H45B 125.4 . . ? C44B C45B H45B 125.4 . . ? C45B C44B C43B 105.2(4) . . ? C45B C44B H44B 127.4 . . ? C43B C44B H44B 127.4 . . ? N42B C43B C44B 109.9(4) . . ? N42B C43B H43B 125.0 . . ? C44B C43B H43B 125.0 . . ? C35B N31B N32B 110.0(3) . . ? C35B N31B B1B 136.6(3) . . ? N32B N31B B1B 112.6(3) . . ? C33B N32B N31B 106.6(3) . . ? C33B N32B Mn2B 139.2(3) . . ? N31B N32B Mn2B 114.1(2) . . ? N31B C35B C34B 107.6(3) . . ? N31B C35B H35B 126.2 . . ? C34B C35B H35B 126.2 . . ? C33B C34B C35B 105.1(3) . . ? C33B C34B H34B 127.4 . . ? C35B C34B H34B 127.4 . . ? N32B C33B C34B 110.7(3) . . ? N32B C33B H33B 124.6 . . ? C34B C33B H33B 124.6 . . ? O6B C6B Mn2B 178.4(4) . . ? O7B C7B Mn2B 177.0(4) . . ? O5B C5B Mn2B 172.5(4) . . ? C12B C11B C15B 106.0(4) . . ? C12B C11B B1B 127.5(3) . . ? C15B C11B B1B 125.3(4) . . ? C12B C11B Mn1B 69.1(2) . . ? C15B C11B Mn1B 69.1(2) . . ? B1B C11B Mn1B 136.2(3) . . ? C11B C12B C13B 109.8(4) . . ? C11B C12B Mn1B 72.7(2) . . ? C13B C12B Mn1B 70.4(3) . . ? C11B C12B H12B 125.1 . . ? C13B C12B H12B 125.1 . . ? Mn1B C12B H12B 123.3 . . ? C14B C13B C12B 107.6(4) . . ? C14B C13B Mn1B 70.5(3) . . ? C12B C13B Mn1B 70.8(3) . . ? C14B C13B H13B 126.2 . . ? C12B C13B H13B 126.2 . . ? Mn1B C13B H13B 124.2 . . ? C13B C14B C15B 108.4(4) . . ? C13B C14B Mn1B 71.3(3) . . ? C15B C14B Mn1B 71.2(3) . . ? C13B C14B H14B 125.8 . . ? C15B C14B H14B 125.8 . . ? Mn1B C14B H14B 123.4 . . ? C14B C15B C11B 108.2(4) . . ? C14B C15B Mn1B 69.6(3) . . ? C11B C15B Mn1B 72.2(2) . . ? C14B C15B H15B 125.9 . . ? C11B C15B H15B 125.9 . . ? Mn1B C15B H15B 123.8 . . ? C7B Mn2B C5B 84.98(18) . . ? C7B Mn2B C6B 89.8(2) . . ? C5B Mn2B C6B 92.87(18) . . ? C7B Mn2B N32B 94.37(16) . . ? C5B Mn2B N32B 175.48(17) . . ? C6B Mn2B N32B 91.60(15) . . ? C7B Mn2B N42B 97.81(18) . . ? C5B Mn2B N42B 90.64(16) . . ? C6B Mn2B N42B 171.84(16) . . ? N32B Mn2B N42B 85.01(13) . . ? C7B Mn2B O8B 172.01(17) . . ? C5B Mn2B O8B 101.00(15) . . ? C6B Mn2B O8B 95.10(15) . . ? N32B Mn2B O8B 79.24(12) . . ? N42B Mn2B O8B 76.99(12) . . ? O1B C1B Mn1B 176.3(4) . . ? O3B C3B Mn1B 176.7(4) . . ? O2B C2B Mn1B 176.3(4) . . ? C25B N21B N22B 103.6(3) . . ? C23B N22B N21B 112.9(3) . . ? C23B N22B H22B 128(4) . . ? N21B N22B H22B 119(4) . . ? N22B C23B C24B 106.7(4) . . ? N22B C23B H23B 126.6 . . ? C24B C23B H23B 126.6 . . ? C25B C24B C23B 105.1(4) . . ? C25B C24B H24B 127.4 . . ? C23B C24B H24B 127.4 . . ? N21B C25B C24B 111.6(4) . . ? N21B C25B H25B 124.2 . . ? C24B C25B H25B 124.2 . . ? 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 Mn2 O8 B1 N41 -57.2(3) . . . . ? Mn2 O8 B1 N31 54.7(3) . . . . ? Mn2 O8 B1 C11 178.8(3) . . . . ? O8 B1 N41 C45 -143.3(5) . . . . ? N31 B1 N41 C45 107.7(5) . . . . ? C11 B1 N41 C45 -21.3(7) . . . . ? O8 B1 N41 N42 39.9(4) . . . . ? N31 B1 N41 N42 -69.1(4) . . . . ? C11 B1 N41 N42 161.8(4) . . . . ? C45 N41 N42 C43 0.6(5) . . . . ? B1 N41 N42 C43 178.4(4) . . . . ? C45 N41 N42 Mn2 -179.9(3) . . . . ? B1 N41 N42 Mn2 -2.1(4) . . . . ? N42 N41 C45 C44 -0.2(5) . . . . ? B1 N41 C45 C44 -177.1(5) . . . . ? N41 C45 C44 C43 -0.3(5) . . . . ? N41 N42 C43 C44 -0.7(5) . . . . ? Mn2 N42 C43 C44 179.9(4) . . . . ? C45 C44 C43 N42 0.6(5) . . . . ? O8 B1 N31 C35 142.2(5) . . . . ? N41 B1 N31 C35 -110.1(5) . . . . ? C11 B1 N31 C35 19.6(7) . . . . ? O8 B1 N31 N32 -39.9(4) . . . . ? N41 B1 N31 N32 67.8(4) . . . . ? C11 B1 N31 N32 -162.5(3) . . . . ? C35 N31 N32 C33 -0.9(4) . . . . ? B1 N31 N32 C33 -179.5(3) . . . . ? C35 N31 N32 Mn2 -177.4(3) . . . . ? B1 N31 N32 Mn2 4.1(4) . . . . ? N32 N31 C35 C34 1.3(5) . . . . ? B1 N31 C35 C34 179.3(4) . . . . ? N31 C35 C34 C33 -1.2(5) . . . . ? N31 N32 C33 C34 0.2(5) . . . . ? Mn2 N32 C33 C34 175.3(3) . . . . ? C35 C34 C33 N32 0.6(5) . . . . ? O8 B1 C11 C12 -79.7(5) . . . . ? N41 B1 C11 C12 164.0(4) . . . . ? N31 B1 C11 C12 38.3(6) . . . . ? O8 B1 C11 C15 89.8(5) . . . . ? N41 B1 C11 C15 -26.5(6) . . . . ? N31 B1 C11 C15 -152.2(4) . . . . ? O8 B1 C11 Mn1 -174.0(3) . . . . ? N41 B1 C11 Mn1 69.7(5) . . . . ? N31 B1 C11 Mn1 -56.0(5) . . . . ? C1 Mn1 C11 C12 126.5(4) . . . . ? C3 Mn1 C11 C12 -134.4(3) . . . . ? C2 Mn1 C11 C12 -40.6(4) . . . . ? C13 Mn1 C11 C12 37.0(3) . . . . ? C14 Mn1 C11 C12 79.2(3) . . . . ? C15 Mn1 C11 C12 116.2(4) . . . . ? C1 Mn1 C11 C15 10.3(4) . . . . ? C3 Mn1 C11 C15 109.5(3) . . . . ? C2 Mn1 C11 C15 -156.8(3) . . . . ? C13 Mn1 C11 C15 -79.1(3) . . . . ? C12 Mn1 C11 C15 -116.2(4) . . . . ? C14 Mn1 C11 C15 -37.0(3) . . . . ? C1 Mn1 C11 B1 -112.7(4) . . . . ? C3 Mn1 C11 B1 -13.5(4) . . . . ? C2 Mn1 C11 B1 80.3(4) . . . . ? C13 Mn1 C11 B1 157.9(4) . . . . ? C12 Mn1 C11 B1 120.8(5) . . . . ? C14 Mn1 C11 B1 -160.0(4) . . . . ? C15 Mn1 C11 B1 -123.0(5) . . . . ? C15 C11 C12 C13 0.7(5) . . . . ? B1 C11 C12 C13 172.0(4) . . . . ? Mn1 C11 C12 C13 -60.4(3) . . . . ? C15 C11 C12 Mn1 61.0(3) . . . . ? B1 C11 C12 Mn1 -127.6(4) . . . . ? C1 Mn1 C12 C11 -116.0(4) . . . . ? C3 Mn1 C12 C11 54.6(3) . . . . ? C2 Mn1 C12 C11 147.2(3) . . . . ? C13 Mn1 C12 C11 -119.5(4) . . . . ? C14 Mn1 C12 C11 -81.7(3) . . . . ? C15 Mn1 C12 C11 -38.7(3) . . . . ? C1 Mn1 C12 C13 3.4(5) . . . . ? C3 Mn1 C12 C13 174.1(3) . . . . ? C2 Mn1 C12 C13 -93.3(3) . . . . ? C14 Mn1 C12 C13 37.7(3) . . . . ? C15 Mn1 C12 C13 80.8(3) . . . . ? C11 Mn1 C12 C13 119.5(4) . . . . ? C11 C12 C13 C14 -1.0(5) . . . . ? Mn1 C12 C13 C14 -62.4(3) . . . . ? C11 C12 C13 Mn1 61.4(3) . . . . ? C1 Mn1 C13 C14 -61.2(3) . . . . ? C3 Mn1 C13 C14 103.2(5) . . . . ? C2 Mn1 C13 C14 -154.2(2) . . . . ? C12 Mn1 C13 C14 116.9(4) . . . . ? C15 Mn1 C13 C14 37.3(2) . . . . ? C11 Mn1 C13 C14 80.2(2) . . . . ? C1 Mn1 C13 C12 -178.1(3) . . . . ? C3 Mn1 C13 C12 -13.7(7) . . . . ? C2 Mn1 C13 C12 88.9(3) . . . . ? C14 Mn1 C13 C12 -116.9(4) . . . . ? C15 Mn1 C13 C12 -79.6(3) . . . . ? C11 Mn1 C13 C12 -36.6(3) . . . . ? C12 C13 C14 C15 0.9(6) . . . . ? Mn1 C13 C14 C15 -61.1(4) . . . . ? C12 C13 C14 Mn1 62.0(3) . . . . ? C1 Mn1 C14 C13 124.2(2) . . . . ? C3 Mn1 C14 C13 -143.3(3) . . . . ? C2 Mn1 C14 C13 33.1(3) . . . . ? C12 Mn1 C14 C13 -38.6(2) . . . . ? C15 Mn1 C14 C13 -118.7(3) . . . . ? C11 Mn1 C14 C13 -81.5(2) . . . . ? C1 Mn1 C14 C15 -117.1(3) . . . . ? C3 Mn1 C14 C15 -24.6(4) . . . . ? C2 Mn1 C14 C15 151.8(2) . . . . ? C13 Mn1 C14 C15 118.7(3) . . . . ? C12 Mn1 C14 C15 80.1(2) . . . . ? C11 Mn1 C14 C15 37.2(2) . . . . ? C13 C14 C15 C11 -0.5(6) . . . . ? Mn1 C14 C15 C11 -61.2(3) . . . . ? C13 C14 C15 Mn1 60.8(4) . . . . ? C12 C11 C15 C14 -0.1(5) . . . . ? B1 C11 C15 C14 -171.3(4) . . . . ? Mn1 C11 C15 C14 60.7(3) . . . . ? C12 C11 C15 Mn1 -60.8(3) . . . . ? B1 C11 C15 Mn1 128.0(4) . . . . ? C1 Mn1 C15 C14 67.4(3) . . . . ? C3 Mn1 C15 C14 164.4(3) . . . . ? C2 Mn1 C15 C14 -65.9(5) . . . . ? C13 Mn1 C15 C14 -36.9(3) . . . . ? C12 Mn1 C15 C14 -80.4(3) . . . . ? C11 Mn1 C15 C14 -118.8(4) . . . . ? C1 Mn1 C15 C11 -173.7(3) . . . . ? C3 Mn1 C15 C11 -76.8(3) . . . . ? C2 Mn1 C15 C11 53.0(5) . . . . ? C13 Mn1 C15 C11 82.0(3) . . . . ? C12 Mn1 C15 C11 38.5(2) . . . . ? C14 Mn1 C15 C11 118.8(4) . . . . ? O7 C7 Mn2 C6 120(8) . . . . ? O7 C7 Mn2 C5 -151(8) . . . . ? O7 C7 Mn2 N32 28(8) . . . . ? O7 C7 Mn2 N42 -59(8) . . . . ? O7 C7 Mn2 O8 -13(9) . . . . ? O6 C6 Mn2 C7 75(30) . . . . ? O6 C6 Mn2 C5 -16(30) . . . . ? O6 C6 Mn2 N32 168(100) . . . . ? O6 C6 Mn2 N42 -111(29) . . . . ? O6 C6 Mn2 O8 -113(30) . . . . ? O5 C5 Mn2 C7 -44(10) . . . . ? O5 C5 Mn2 C6 47(10) . . . . ? O5 C5 Mn2 N32 147(9) . . . . ? O5 C5 Mn2 N42 -139(10) . . . . ? O5 C5 Mn2 O8 144(10) . . . . ? C33 N32 Mn2 C7 35.4(5) . . . . ? N31 N32 Mn2 C7 -149.7(3) . . . . ? C33 N32 Mn2 C6 -55.7(5) . . . . ? N31 N32 Mn2 C6 119.2(3) . . . . ? C33 N32 Mn2 C5 -156(2) . . . . ? N31 N32 Mn2 C5 19(3) . . . . ? C33 N32 Mn2 N42 129.9(5) . . . . ? N31 N32 Mn2 N42 -55.2(3) . . . . ? C33 N32 Mn2 O8 -152.7(5) . . . . ? N31 N32 Mn2 O8 22.2(2) . . . . ? C43 N42 Mn2 C7 -34.4(5) . . . . ? N41 N42 Mn2 C7 146.3(3) . . . . ? C43 N42 Mn2 C6 151.7(16) . . . . ? N41 N42 Mn2 C6 -27.5(19) . . . . ? C43 N42 Mn2 C5 57.0(5) . . . . ? N41 N42 Mn2 C5 -122.3(3) . . . . ? C43 N42 Mn2 N32 -126.7(5) . . . . ? N41 N42 Mn2 N32 54.1(3) . . . . ? C43 N42 Mn2 O8 154.3(5) . . . . ? N41 N42 Mn2 O8 -24.9(3) . . . . ? B1 O8 Mn2 C7 -0.7(8) . . . . ? B1 O8 Mn2 C6 -134.0(2) . . . . ? B1 O8 Mn2 C5 136.7(2) . . . . ? B1 O8 Mn2 N32 -43.1(2) . . . . ? B1 O8 Mn2 N42 46.3(2) . . . . ? C3 Mn1 C1 O1 -166(10) . . . . ? C2 Mn1 C1 O1 103(10) . . . . ? C13 Mn1 C1 O1 9(10) . . . . ? C12 Mn1 C1 O1 6(10) . . . . ? C14 Mn1 C1 O1 -24(10) . . . . ? C15 Mn1 C1 O1 -59(10) . . . . ? C11 Mn1 C1 O1 -66(10) . . . . ? C1 Mn1 C3 O3 -99(10) . . . . ? C2 Mn1 C3 O3 -8(10) . . . . ? C13 Mn1 C3 O3 95(10) . . . . ? C12 Mn1 C3 O3 86(10) . . . . ? C14 Mn1 C3 O3 170(100) . . . . ? C15 Mn1 C3 O3 154(88) . . . . ? C11 Mn1 C3 O3 116(10) . . . . ? C1 Mn1 C2 O2 -148(15) . . . . ? C3 Mn1 C2 O2 120(15) . . . . ? C13 Mn1 C2 O2 -38(15) . . . . ? C12 Mn1 C2 O2 1(15) . . . . ? C14 Mn1 C2 O2 -58(15) . . . . ? C15 Mn1 C2 O2 -12(15) . . . . ? C11 Mn1 C2 O2 25(15) . . . . ? C25 N21 N22 C23 -1.0(4) . . . . ? N21 N22 C23 C24 0.7(5) . . . . ? N22 C23 C24 C25 -0.2(5) . . . . ? N22 N21 C25 C24 0.9(4) . . . . ? C23 C24 C25 N21 -0.5(5) . . . . ? Mn2A O8A B1A N31A -55.2(3) . . . . ? Mn2A O8A B1A N41A 56.1(3) . . . . ? Mn2A O8A B1A C11A -179.9(3) . . . . ? O8A B1A N41A C45A 140.8(5) . . . . ? N31A B1A N41A C45A -110.6(5) . . . . ? C11A B1A N41A C45A 19.7(7) . . . . ? O8A B1A N41A N42A -39.4(4) . . . . ? N31A B1A N41A N42A 69.2(4) . . . . ? C11A B1A N41A N42A -160.5(3) . . . . ? C45A N41A N42A C43A -1.3(5) . . . . ? B1A N41A N42A C43A 178.8(4) . . . . ? C45A N41A N42A Mn2A -177.7(3) . . . . ? B1A N41A N42A Mn2A 2.4(4) . . . . ? N42A N41A C45A C44A 1.5(5) . . . . ? B1A N41A C45A C44A -178.7(5) . . . . ? N41A C45A C44A C43A -1.0(5) . . . . ? N41A N42A C43A C44A 0.7(5) . . . . ? Mn2A N42A C43A C44A 175.6(3) . . . . ? C45A C44A C43A N42A 0.2(5) . . . . ? O8A B1A N31A C35A -143.6(5) . . . . ? N41A B1A N31A C35A 108.8(5) . . . . ? C11A B1A N31A C35A -21.6(7) . . . . ? O8A B1A N31A N32A 40.0(4) . . . . ? N41A B1A N31A N32A -67.5(4) . . . . ? C11A B1A N31A N32A 162.1(3) . . . . ? C35A N31A N32A C33A 1.3(4) . . . . ? B1A N31A N32A C33A 178.7(3) . . . . ? C35A N31A N32A Mn2A 178.3(3) . . . . ? B1A N31A N32A Mn2A -4.2(4) . . . . ? N32A N31A C35A C34A -1.4(5) . . . . ? B1A N31A C35A C34A -177.9(5) . . . . ? N31A C35A C34A C33A 1.0(5) . . . . ? N31A N32A C33A C34A -0.6(5) . . . . ? Mn2A N32A C33A C34A -176.4(3) . . . . ? C35A C34A C33A N32A -0.3(5) . . . . ? O8A B1A C11A C12A 81.1(5) . . . . ? N31A B1A C11A C12A -36.7(6) . . . . ? N41A B1A C11A C12A -162.9(4) . . . . ? O8A B1A C11A C15A -85.0(5) . . . . ? N31A B1A C11A C15A 157.2(4) . . . . ? N41A B1A C11A C15A 30.9(6) . . . . ? O8A B1A C11A Mn1A 177.5(3) . . . . ? N31A B1A C11A Mn1A 59.7(5) . . . . ? N41A B1A C11A Mn1A -66.5(5) . . . . ? C3A Mn1A C11A C12A 128.8(3) . . . . ? C2A Mn1A C11A C12A 33.9(4) . . . . ? C1A Mn1A C11A C12A -137.9(3) . . . . ? C14A Mn1A C11A C12A -79.1(3) . . . . ? C13A Mn1A C11A C12A -37.1(3) . . . . ? C15A Mn1A C11A C12A -115.9(4) . . . . ? C3A Mn1A C11A C15A -115.3(3) . . . . ? C2A Mn1A C11A C15A 149.8(3) . . . . ? C1A Mn1A C11A C15A -22.1(4) . . . . ? C14A Mn1A C11A C15A 36.8(3) . . . . ? C12A Mn1A C11A C15A 115.9(4) . . . . ? C13A Mn1A C11A C15A 78.8(3) . . . . ? C3A Mn1A C11A B1A 7.2(4) . . . . ? C2A Mn1A C11A B1A -87.7(4) . . . . ? C1A Mn1A C11A B1A 100.5(5) . . . . ? C14A Mn1A C11A B1A 159.3(4) . . . . ? C12A Mn1A C11A B1A -121.6(5) . . . . ? C13A Mn1A C11A B1A -158.6(4) . . . . ? C15A Mn1A C11A B1A 122.5(5) . . . . ? C15A C11A C12A C13A -0.6(5) . . . . ? B1A C11A C12A C13A -169.1(4) . . . . ? Mn1A C11A C12A C13A 61.0(3) . . . . ? C15A C11A C12A Mn1A -61.6(3) . . . . ? B1A C11A C12A Mn1A 129.9(4) . . . . ? C3A Mn1A C12A C13A -177.1(3) . . . . ? C2A Mn1A C12A C13A 87.5(3) . . . . ? C1A Mn1A C12A C13A -19.5(5) . . . . ? C14A Mn1A C12A C13A -37.0(3) . . . . ? C15A Mn1A C12A C13A -79.8(3) . . . . ? C11A Mn1A C12A C13A -119.0(4) . . . . ? C3A Mn1A C12A C11A -58.2(3) . . . . ? C2A Mn1A C12A C11A -153.6(3) . . . . ? C1A Mn1A C12A C11A 99.4(4) . . . . ? C14A Mn1A C12A C11A 82.0(3) . . . . ? C13A Mn1A C12A C11A 119.0(4) . . . . ? C15A Mn1A C12A C11A 39.1(3) . . . . ? C11A C12A C13A C14A -0.6(5) . . . . ? Mn1A C12A C13A C14A 60.9(3) . . . . ? C11A C12A C13A Mn1A -61.4(3) . . . . ? C3A Mn1A C13A C14A -112.7(4) . . . . ? C2A Mn1A C13A C14A 147.6(2) . . . . ? C1A Mn1A C13A C14A 52.0(3) . . . . ? C12A Mn1A C13A C14A -118.3(4) . . . . ? C15A Mn1A C13A C14A -37.6(2) . . . . ? C11A Mn1A C13A C14A -81.3(2) . . . . ? C3A Mn1A C13A C12A 5.6(6) . . . . ? C2A Mn1A C13A C12A -94.1(3) . . . . ? C1A Mn1A C13A C12A 170.3(3) . . . . ? C14A Mn1A C13A C12A 118.3(4) . . . . ? C15A Mn1A C13A C12A 80.7(3) . . . . ? C11A Mn1A C13A C12A 37.1(3) . . . . ? C12A C13A C14A C15A 1.6(5) . . . . ? Mn1A C13A C14A C15A 62.4(3) . . . . ? C12A C13A C14A Mn1A -60.9(3) . . . . ? C3A Mn1A C14A C13A 132.9(3) . . . . ? C2A Mn1A C14A C13A -39.4(3) . . . . ? C1A Mn1A C14A C13A -134.6(2) . . . . ? C12A Mn1A C14A C13A 37.6(2) . . . . ? C15A Mn1A C14A C13A 118.0(4) . . . . ? C11A Mn1A C14A C13A 80.4(2) . . . . ? C3A Mn1A C14A C15A 14.9(4) . . . . ? C2A Mn1A C14A C15A -157.4(3) . . . . ? C1A Mn1A C14A C15A 107.5(3) . . . . ? C12A Mn1A C14A C15A -80.4(3) . . . . ? C13A Mn1A C14A C15A -118.0(4) . . . . ? C11A Mn1A C14A C15A -37.5(2) . . . . ? C13A C14A C15A C11A -1.9(5) . . . . ? Mn1A C14A C15A C11A 60.3(3) . . . . ? C13A C14A C15A Mn1A -62.2(3) . . . . ? C12A C11A C15A C14A 1.5(5) . . . . ? B1A C11A C15A C14A 170.0(4) . . . . ? Mn1A C11A C15A C14A -59.8(3) . . . . ? C12A C11A C15A Mn1A 61.3(3) . . . . ? B1A C11A C15A Mn1A -130.2(4) . . . . ? C3A Mn1A C15A C14A -170.9(3) . . . . ? C2A Mn1A C15A C14A 49.5(5) . . . . ? C1A Mn1A C15A C14A -75.9(3) . . . . ? C12A Mn1A C15A C14A 80.4(3) . . . . ? C13A Mn1A C15A C14A 37.3(3) . . . . ? C11A Mn1A C15A C14A 118.9(4) . . . . ? C3A Mn1A C15A C11A 70.2(3) . . . . ? C2A Mn1A C15A C11A -69.4(5) . . . . ? C1A Mn1A C15A C11A 165.2(3) . . . . ? C14A Mn1A C15A C11A -118.9(4) . . . . ? C12A Mn1A C15A C11A -38.5(3) . . . . ? C13A Mn1A C15A C11A -81.7(3) . . . . ? O7A C7A Mn2A C5A 104(9) . . . . ? O7A C7A Mn2A C6A -165(9) . . . . ? O7A C7A Mn2A N42A 14(9) . . . . ? O7A C7A Mn2A N32A -73(9) . . . . ? O7A C7A Mn2A O8A -25(10) . . . . ? O5A C5A Mn2A C7A -110(12) . . . . ? O5A C5A Mn2A C6A 161(93) . . . . ? O5A C5A Mn2A N42A -15(12) . . . . ? O5A C5A Mn2A N32A 42(13) . . . . ? O5A C5A Mn2A O8A 63(12) . . . . ? O6A C6A Mn2A C7A -11(19) . . . . ? O6A C6A Mn2A C5A 80(19) . . . . ? O6A C6A Mn2A N42A 176(100) . . . . ? O6A C6A Mn2A N32A -106(19) . . . . ? O6A C6A Mn2A O8A 175(100) . . . . ? C43A N42A Mn2A C7A 35.8(5) . . . . ? N41A N42A Mn2A C7A -149.5(3) . . . . ? C43A N42A Mn2A C5A -55.4(5) . . . . ? N41A N42A Mn2A C5A 119.3(3) . . . . ? C43A N42A Mn2A C6A -151(2) . . . . ? N41A N42A Mn2A C6A 24(2) . . . . ? C43A N42A Mn2A N32A 130.8(5) . . . . ? N41A N42A Mn2A N32A -54.5(3) . . . . ? C43A N42A Mn2A O8A -150.5(5) . . . . ? N41A N42A Mn2A O8A 24.2(3) . . . . ? C33A N32A Mn2A C7A -33.9(5) . . . . ? N31A N32A Mn2A C7A 150.4(3) . . . . ? C33A N32A Mn2A C5A 174.4(12) . . . . ? N31A N32A Mn2A C5A -1.3(15) . . . . ? C33A N32A Mn2A C6A 56.0(5) . . . . ? N31A N32A Mn2A C6A -119.6(3) . . . . ? C33A N32A Mn2A N42A -128.5(5) . . . . ? N31A N32A Mn2A N42A 55.8(3) . . . . ? C33A N32A Mn2A O8A 153.4(5) . . . . ? N31A N32A Mn2A O8A -22.3(2) . . . . ? B1A O8A Mn2A C7A -5.3(10) . . . . ? B1A O8A Mn2A C5A -134.0(3) . . . . ? B1A O8A Mn2A C6A 134.6(3) . . . . ? B1A O8A Mn2A N42A -45.4(2) . . . . ? B1A O8A Mn2A N32A 43.4(2) . . . . ? C3A Mn1A C1A O1A 97(8) . . . . ? C2A Mn1A C1A O1A -170(8) . . . . ? C14A Mn1A C1A O1A -47(8) . . . . ? C12A Mn1A C1A O1A -63(8) . . . . ? C13A Mn1A C1A O1A -76(8) . . . . ? C15A Mn1A C1A O1A -10(8) . . . . ? C11A Mn1A C1A O1A 4(8) . . . . ? C2A Mn1A C3A O3A 152(94) . . . . ? C1A Mn1A C3A O3A -113(59) . . . . ? C14A Mn1A C3A O3A -22(59) . . . . ? C12A Mn1A C3A O3A 57(59) . . . . ? C13A Mn1A C3A O3A 53(59) . . . . ? C15A Mn1A C3A O3A -12(59) . . . . ? C11A Mn1A C3A O3A 25(59) . . . . ? C3A Mn1A C2A O2A -114(11) . . . . ? C1A Mn1A C2A O2A 154(11) . . . . ? C14A Mn1A C2A O2A 62(11) . . . . ? C12A Mn1A C2A O2A 0(11) . . . . ? C13A Mn1A C2A O2A 39(11) . . . . ? C15A Mn1A C2A O2A 28(11) . . . . ? C11A Mn1A C2A O2A -20(11) . . . . ? C25A N21A N22A C23A 1.7(4) . . . . ? N21A N22A C23A C24A -1.3(4) . . . . ? N22A C23A C24A C25A 0.3(4) . . . . ? N22A N21A C25A C24A -1.5(4) . . . . ? C23A C24A C25A N21A 0.7(5) . . . . ? Mn2B O8B B1B N41B -56.8(3) . . . . ? Mn2B O8B B1B N31B 52.7(3) . . . . ? Mn2B O8B B1B C11B 177.6(2) . . . . ? O8B B1B N41B C45B -146.0(5) . . . . ? N31B B1B N41B C45B 105.7(5) . . . . ? C11B B1B N41B C45B -24.8(7) . . . . ? O8B B1B N41B N42B 39.7(4) . . . . ? N31B B1B N41B N42B -68.6(4) . . . . ? C11B B1B N41B N42B 160.9(3) . . . . ? C45B N41B N42B C43B -0.3(4) . . . . ? B1B N41B N42B C43B 175.6(3) . . . . ? C45B N41B N42B Mn2B -178.8(3) . . . . ? B1B N41B N42B Mn2B -2.9(4) . . . . ? N42B N41B C45B C44B 0.4(5) . . . . ? B1B N41B C45B C44B -174.0(4) . . . . ? N41B C45B C44B C43B -0.4(5) . . . . ? N41B N42B C43B C44B 0.0(5) . . . . ? Mn2B N42B C43B C44B 177.9(3) . . . . ? C45B C44B C43B N42B 0.2(5) . . . . ? O8B B1B N31B C35B 153.4(5) . . . . ? N41B B1B N31B C35B -100.0(5) . . . . ? C11B B1B N31B C35B 31.6(7) . . . . ? O8B B1B N31B N32B -38.6(4) . . . . ? N41B B1B N31B N32B 68.1(4) . . . . ? C11B B1B N31B N32B -160.4(4) . . . . ? C35B N31B N32B C33B -1.4(5) . . . . ? B1B N31B N32B C33B -172.7(4) . . . . ? C35B N31B N32B Mn2B 175.6(3) . . . . ? B1B N31B N32B Mn2B 4.3(4) . . . . ? N32B N31B C35B C34B 1.2(5) . . . . ? B1B N31B C35B C34B 169.5(5) . . . . ? N31B C35B C34B C33B -0.5(5) . . . . ? N31B N32B C33B C34B 1.1(5) . . . . ? Mn2B N32B C33B C34B -174.7(3) . . . . ? C35B C34B C33B N32B -0.3(5) . . . . ? O8B B1B C11B C12B -85.4(5) . . . . ? N41B B1B C11B C12B 158.3(4) . . . . ? N31B B1B C11B C12B 32.6(7) . . . . ? O8B B1B C11B C15B 79.9(5) . . . . ? N41B B1B C11B C15B -36.4(6) . . . . ? N31B B1B C11B C15B -162.1(4) . . . . ? O8B B1B C11B Mn1B 176.0(3) . . . . ? N41B B1B C11B Mn1B 59.7(5) . . . . ? N31B B1B C11B Mn1B -66.0(5) . . . . ? C3B Mn1B C11B C12B -119.0(3) . . . . ? C2B Mn1B C11B C12B -22.8(4) . . . . ? C1B Mn1B C11B C12B 144.3(3) . . . . ? C14B Mn1B C11B C12B 79.5(3) . . . . ? C13B Mn1B C11B C12B 37.1(3) . . . . ? C15B Mn1B C11B C12B 117.5(4) . . . . ? C3B Mn1B C11B C15B 123.5(3) . . . . ? C2B Mn1B C11B C15B -140.3(3) . . . . ? C1B Mn1B C11B C15B 26.8(4) . . . . ? C14B Mn1B C11B C15B -38.0(3) . . . . ? C13B Mn1B C11B C15B -80.3(3) . . . . ? C12B Mn1B C11B C15B -117.5(4) . . . . ? C3B Mn1B C11B B1B 3.9(4) . . . . ? C2B Mn1B C11B B1B 100.0(4) . . . . ? C1B Mn1B C11B B1B -92.8(4) . . . . ? C14B Mn1B C11B B1B -157.6(5) . . . . ? C13B Mn1B C11B B1B 160.0(5) . . . . ? C12B Mn1B C11B B1B 122.9(5) . . . . ? C15B Mn1B C11B B1B -119.6(5) . . . . ? C15B C11B C12B C13B -1.4(5) . . . . ? B1B C11B C12B C13B 166.1(4) . . . . ? Mn1B C11B C12B C13B -61.0(3) . . . . ? C15B C11B C12B Mn1B 59.6(3) . . . . ? B1B C11B C12B Mn1B -132.9(5) . . . . ? C3B Mn1B C12B C11B 69.9(3) . . . . ? C2B Mn1B C12B C11B 163.2(3) . . . . ? C1B Mn1B C12B C11B -80.9(5) . . . . ? C14B Mn1B C12B C11B -81.8(3) . . . . ? C13B Mn1B C12B C11B -119.2(4) . . . . ? C15B Mn1B C12B C11B -38.0(3) . . . . ? C3B Mn1B C12B C13B -170.9(3) . . . . ? C2B Mn1B C12B C13B -77.6(3) . . . . ? C1B Mn1B C12B C13B 38.3(5) . . . . ? C14B Mn1B C12B C13B 37.4(3) . . . . ? C15B Mn1B C12B C13B 81.2(3) . . . . ? C11B Mn1B C12B C13B 119.2(4) . . . . ? C11B C12B C13B C14B 1.2(5) . . . . ? Mn1B C12B C13B C14B -61.2(3) . . . . ? C11B C12B C13B Mn1B 62.4(3) . . . . ? C3B Mn1B C13B C14B 134.6(4) . . . . ? C2B Mn1B C13B C14B -138.8(3) . . . . ? C1B Mn1B C13B C14B -44.1(3) . . . . ? C12B Mn1B C13B C14B 117.6(4) . . . . ? C15B Mn1B C13B C14B 38.2(2) . . . . ? C11B Mn1B C13B C14B 81.1(3) . . . . ? C3B Mn1B C13B C12B 17.0(5) . . . . ? C2B Mn1B C13B C12B 103.5(3) . . . . ? C1B Mn1B C13B C12B -161.7(3) . . . . ? C14B Mn1B C13B C12B -117.6(4) . . . . ? C15B Mn1B C13B C12B -79.5(3) . . . . ? C11B Mn1B C13B C12B -36.6(2) . . . . ? C12B C13B C14B C15B -0.5(5) . . . . ? Mn1B C13B C14B C15B -61.9(3) . . . . ? C12B C13B C14B Mn1B 61.4(3) . . . . ? C3B Mn1B C14B C13B -126.2(5) . . . . ? C2B Mn1B C14B C13B 46.6(3) . . . . ? C1B Mn1B C14B C13B 142.4(3) . . . . ? C12B Mn1B C14B C13B -38.0(2) . . . . ? C15B Mn1B C14B C13B -117.8(4) . . . . ? C11B Mn1B C14B C13B -80.4(3) . . . . ? C3B Mn1B C14B C15B -8.3(6) . . . . ? C2B Mn1B C14B C15B 164.5(3) . . . . ? C1B Mn1B C14B C15B -99.8(3) . . . . ? C13B Mn1B C14B C15B 117.8(4) . . . . ? C12B Mn1B C14B C15B 79.8(3) . . . . ? C11B Mn1B C14B C15B 37.5(2) . . . . ? C13B C14B C15B C11B -0.4(5) . . . . ? Mn1B C14B C15B C11B -62.3(3) . . . . ? C13B C14B C15B Mn1B 61.9(3) . . . . ? C12B C11B C15B C14B 1.1(5) . . . . ? B1B C11B C15B C14B -166.8(4) . . . . ? Mn1B C11B C15B C14B 60.7(3) . . . . ? C12B C11B C15B Mn1B -59.6(3) . . . . ? B1B C11B C15B Mn1B 132.5(4) . . . . ? C3B Mn1B C15B C14B 176.0(3) . . . . ? C2B Mn1B C15B C14B -30.8(5) . . . . ? C1B Mn1B C15B C14B 82.0(3) . . . . ? C13B Mn1B C15B C14B -37.2(3) . . . . ? C12B Mn1B C15B C14B -80.4(3) . . . . ? C11B Mn1B C15B C14B -117.9(4) . . . . ? C3B Mn1B C15B C11B -66.1(3) . . . . ? C2B Mn1B C15B C11B 87.1(4) . . . . ? C1B Mn1B C15B C11B -160.1(3) . . . . ? C14B Mn1B C15B C11B 117.9(4) . . . . ? C13B Mn1B C15B C11B 80.7(3) . . . . ? C12B Mn1B C15B C11B 37.5(3) . . . . ? O7B C7B Mn2B C5B 16(9) . . . . ? O7B C7B Mn2B C6B -77(9) . . . . ? O7B C7B Mn2B N32B -168(100) . . . . ? O7B C7B Mn2B N42B 106(9) . . . . ? O7B C7B Mn2B O8B 155(8) . . . . ? O5B C5B Mn2B C7B 3(3) . . . . ? O5B C5B Mn2B C6B 93(3) . . . . ? O5B C5B Mn2B N32B -79(4) . . . . ? O5B C5B Mn2B N42B -95(3) . . . . ? O5B C5B Mn2B O8B -171(3) . . . . ? O6B C6B Mn2B C7B -74(15) . . . . ? O6B C6B Mn2B C5B -159(89) . . . . ? O6B C6B Mn2B N32B 21(15) . . . . ? O6B C6B Mn2B N42B 86(15) . . . . ? O6B C6B Mn2B O8B 100(15) . . . . ? C33B N32B Mn2B C7B 21.6(5) . . . . ? N31B N32B Mn2B C7B -153.9(3) . . . . ? C33B N32B Mn2B C5B 103(2) . . . . ? N31B N32B Mn2B C5B -72(2) . . . . ? C33B N32B Mn2B C6B -68.3(5) . . . . ? N31B N32B Mn2B C6B 116.1(3) . . . . ? C33B N32B Mn2B N42B 119.1(5) . . . . ? N31B N32B Mn2B N42B -56.5(3) . . . . ? C33B N32B Mn2B O8B -163.2(5) . . . . ? N31B N32B Mn2B O8B 21.2(3) . . . . ? C43B N42B Mn2B C7B -28.1(5) . . . . ? N41B N42B Mn2B C7B 149.6(3) . . . . ? C43B N42B Mn2B C5B 56.9(5) . . . . ? N41B N42B Mn2B C5B -125.3(3) . . . . ? C43B N42B Mn2B C6B 172.4(10) . . . . ? N41B N42B Mn2B C6B -9.8(13) . . . . ? C43B N42B Mn2B N32B -121.9(5) . . . . ? N41B N42B Mn2B N32B 55.9(3) . . . . ? C43B N42B Mn2B O8B 158.0(5) . . . . ? N41B N42B Mn2B O8B -24.2(2) . . . . ? B1B O8B Mn2B C7B -4.3(12) . . . . ? B1B O8B Mn2B C5B 133.8(2) . . . . ? B1B O8B Mn2B C6B -132.3(2) . . . . ? B1B O8B Mn2B N32B -41.6(2) . . . . ? B1B O8B Mn2B N42B 45.7(2) . . . . ? C3B Mn1B C1B O1B -136(7) . . . . ? C2B Mn1B C1B O1B 133(7) . . . . ? C14B Mn1B C1B O1B 18(7) . . . . ? C13B Mn1B C1B O1B 43(7) . . . . ? C12B Mn1B C1B O1B 17(7) . . . . ? C15B Mn1B C1B O1B -21(7) . . . . ? C11B Mn1B C1B O1B -38(7) . . . . ? C2B Mn1B C3B O3B 39(8) . . . . ? C1B Mn1B C3B O3B -56(8) . . . . ? C14B Mn1B C3B O3B -147(7) . . . . ? C13B Mn1B C3B O3B 125(8) . . . . ? C12B Mn1B C3B O3B 136(8) . . . . ? C15B Mn1B C3B O3B -153(8) . . . . ? C11B Mn1B C3B O3B 172(100) . . . . ? C3B Mn1B C2B O2B 139(6) . . . . ? C1B Mn1B C2B O2B -129(6) . . . . ? C14B Mn1B C2B O2B -37(6) . . . . ? C13B Mn1B C2B O2B -11(6) . . . . ? C12B Mn1B C2B O2B 27(6) . . . . ? C15B Mn1B C2B O2B -16(6) . . . . ? C11B Mn1B C2B O2B 41(6) . . . . ? C25B N21B N22B C23B -0.4(4) . . . . ? N21B N22B C23B C24B 1.2(5) . . . . ? N22B C23B C24B C25B -1.5(5) . . . . ? N22B N21B C25B C24B -0.6(5) . . . . ? C23B C24B C25B N21B 1.3(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O8 H8 N21A 0.82(4) 1.91(5) 2.726(4) 175(5) . N22 H22 O8 0.97(5) 1.85(5) 2.810(5) 171(4) . N22A H22A O8A 1.12(6) 1.68(6) 2.784(5) 168(5) . O8A H8A N21 1.04(6) 1.64(6) 2.678(4) 171(5) . O8B H8B N21B 0.78(4) 1.87(5) 2.645(4) 172(4) 5_666 N22B H22B O8B 0.82(4) 2.00(5) 2.820(4) 176(5) . _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 26.24 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.473 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.065 data_wa96 _database_code_CSD 196636 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H13 B Mn2 N6 O6' _chemical_formula_weight 554.05 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' B B 0.0013 0.0007 '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' 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.3830(9) _cell_length_b 22.907(2) _cell_length_c 10.5301(9) _cell_angle_alpha 90.00 _cell_angle_beta 105.298(7) _cell_angle_gamma 90.00 _cell_volume 2183.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 30848 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 25.5 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.686 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1112 _exptl_absorpt_coefficient_mu 1.209 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.6435 _exptl_absorpt_correction_T_max 0.7940 _exptl_absorpt_process_details 'MULABS (Spek, 1990; Blessing, 1995)' _exptl_special_details ; ? ; _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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 22577 _diffrn_reflns_av_R_equivalents 0.0651 _diffrn_reflns_av_sigmaI/netI 0.0748 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 1.78 _diffrn_reflns_theta_max 25.53 _reflns_number_total 7920 _reflns_number_gt 6496 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _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^)+(0.0362P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.021(19) _refine_ls_number_reflns 7920 _refine_ls_number_parameters 631 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0557 _refine_ls_R_factor_gt 0.0415 _refine_ls_wR_factor_ref 0.0831 _refine_ls_wR_factor_gt 0.0794 _refine_ls_goodness_of_fit_ref 0.939 _refine_ls_restrained_S_all 0.939 _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 0.04855(9) 0.57435(3) 0.08702(7) 0.01981(17) Uani 1 1 d . . . C1 C 0.0177(7) 0.6144(2) -0.0644(6) 0.0285(13) Uani 1 1 d . . . O1 O -0.0025(6) 0.64083(17) -0.1621(4) 0.0446(12) Uani 1 1 d . . . C2 C -0.1408(6) 0.5845(2) 0.0901(5) 0.0258(12) Uani 1 1 d . . . O2 O -0.2620(5) 0.58943(17) 0.0939(5) 0.0380(10) Uani 1 1 d . . . C3 C 0.1032(6) 0.6402(2) 0.1781(6) 0.0254(12) Uani 1 1 d . . . O3 O 0.1359(5) 0.68370(16) 0.2333(4) 0.0400(11) Uani 1 1 d . . . C11 C 0.2124(6) 0.5217(2) 0.2234(5) 0.0221(11) Uani 1 1 d . . . C12 C 0.0714(6) 0.4934(2) 0.1957(5) 0.0231(11) Uani 1 1 d . . . H12 H 0.0188 0.4838 0.2586 0.028 Uiso 1 1 calc R . . C13 C 0.0230(6) 0.4817(2) 0.0564(5) 0.0245(12) Uani 1 1 d . . . H13 H -0.0676 0.4637 0.0117 0.029 Uiso 1 1 calc R . . C14 C 0.1326(6) 0.5015(2) -0.0022(5) 0.0245(12) Uani 1 1 d . . . H14 H 0.1294 0.4991 -0.0929 0.029 Uiso 1 1 calc R . . C15 C 0.2504(6) 0.5261(2) 0.1001(5) 0.0204(11) Uani 1 1 d . . . H15 H 0.3389 0.5425 0.0881 0.024 Uiso 1 1 calc R . . B1 B 0.3191(6) 0.5321(2) 0.3678(6) 0.0180(11) Uani 1 1 d . . . N31 N 0.2403(5) 0.55223(16) 0.4734(4) 0.0185(9) Uani 1 1 d . . . N32 N 0.3243(5) 0.55762(16) 0.6018(4) 0.0210(10) Uani 1 1 d . . . C35 C 0.1010(6) 0.5696(2) 0.4660(5) 0.0225(11) Uani 1 1 d . . . H35 H 0.0221 0.5704 0.3880 0.027 Uiso 1 1 calc R . . C34 C 0.0910(6) 0.5858(2) 0.5892(5) 0.0226(11) Uani 1 1 d . . . H34 H 0.0064 0.5995 0.6135 0.027 Uiso 1 1 calc R . . C33 C 0.2336(6) 0.5776(2) 0.6704(5) 0.0233(11) Uani 1 1 d . . . H33 H 0.2621 0.5852 0.7623 0.028 Uiso 1 1 calc R . . N41 N 0.4449(4) 0.57734(17) 0.3745(4) 0.0184(9) Uani 1 1 d . . . N42 N 0.5522(5) 0.58283(18) 0.4905(4) 0.0197(9) Uani 1 1 d . . . C45 C 0.4719(6) 0.6166(2) 0.2867(5) 0.0201(11) Uani 1 1 d . . . H45 H 0.4123 0.6222 0.1995 0.024 Uiso 1 1 calc R . . C44 C 0.5986(6) 0.6467(2) 0.3439(5) 0.0216(11) Uani 1 1 d . . . H44 H 0.6440 0.6765 0.3054 0.026 Uiso 1 1 calc R . . C43 C 0.6467(6) 0.6240(2) 0.4715(5) 0.0204(11) Uani 1 1 d . . . H43 H 0.7335 0.6360 0.5355 0.025 Uiso 1 1 calc R . . N21 N 0.3956(5) 0.47309(16) 0.4141(4) 0.0179(9) Uani 1 1 d . . . N22 N 0.4899(5) 0.46742(17) 0.5375(4) 0.0194(9) Uani 1 1 d . . . C25 C 0.3884(6) 0.42098(19) 0.3503(5) 0.0207(11) Uani 1 1 d . . . H25 H 0.3319 0.4133 0.2628 0.025 Uiso 1 1 calc R . . C24 C 0.4763(6) 0.3814(2) 0.4334(5) 0.0218(11) Uani 1 1 d . . . H24 H 0.4915 0.3416 0.4157 0.026 Uiso 1 1 calc R . . C23 C 0.5382(6) 0.41185(18) 0.5488(5) 0.0212(11) Uani 1 1 d . . . H23 H 0.6050 0.3958 0.6247 0.025 Uiso 1 1 calc R . . Mn2 Mn 0.54472(8) 0.53800(3) 0.65795(7) 0.01846(17) Uani 1 1 d . . . C5 C 0.7385(6) 0.5170(2) 0.7009(5) 0.0211(12) Uani 1 1 d . . . O5 O 0.8594(4) 0.50300(15) 0.7291(4) 0.0252(8) Uani 1 1 d . . . C6 C 0.5207(6) 0.5010(2) 0.8006(5) 0.0217(11) Uani 1 1 d . . . O6 O 0.4988(4) 0.47905(15) 0.8941(4) 0.0303(9) Uani 1 1 d . . . C7 C 0.5955(6) 0.6033(2) 0.7562(5) 0.0264(12) Uani 1 1 d . . . O7 O 0.6350(5) 0.64416(15) 0.8209(4) 0.0356(10) Uani 1 1 d . . . Mn1A Mn 0.83298(9) 0.80592(3) 0.30425(8) 0.01984(18) Uani 1 1 d . . . C1A C 0.8091(7) 0.7632(2) 0.1586(6) 0.0286(13) Uani 1 1 d . . . O1A O 0.7933(5) 0.73480(17) 0.0642(4) 0.0388(11) Uani 1 1 d . . . C2A C 0.6382(7) 0.7984(2) 0.2958(5) 0.0252(12) Uani 1 1 d . . . O2A O 0.5162(4) 0.79629(15) 0.2897(4) 0.0307(9) Uani 1 1 d . . . C3A C 0.8850(6) 0.7423(2) 0.4022(6) 0.0282(13) Uani 1 1 d . . . O3A O 0.9216(4) 0.70080(15) 0.4684(4) 0.0337(10) Uani 1 1 d . . . C11A C 0.9975(6) 0.8562(2) 0.4449(5) 0.0200(11) Uani 1 1 d . . . C12A C 0.8577(6) 0.8861(2) 0.4148(5) 0.0200(11) Uani 1 1 d . . . H12A H 0.8032 0.8957 0.4761 0.024 Uiso 1 1 calc R . . C13A C 0.8143(6) 0.8989(2) 0.2754(5) 0.0244(12) Uani 1 1 d . . . H13A H 0.7264 0.9183 0.2291 0.029 Uiso 1 1 calc R . . C14A C 0.9261(6) 0.8775(2) 0.2205(5) 0.0258(12) Uani 1 1 d . . . H14A H 0.9262 0.8800 0.1304 0.031 Uiso 1 1 calc R . . C15A C 1.0387(6) 0.8516(2) 0.3227(5) 0.0202(11) Uani 1 1 d . . . H15A H 1.1266 0.8341 0.3121 0.024 Uiso 1 1 calc R . . B1A B 1.0954(6) 0.8422(2) 0.5895(6) 0.0180(12) Uani 1 1 d . . . N31A N 1.0075(4) 0.82105(17) 0.6884(4) 0.0202(9) Uani 1 1 d . . . N32A N 1.0838(5) 0.81276(17) 0.8189(4) 0.0214(9) Uani 1 1 d . . . C35A C 0.8672(6) 0.8055(2) 0.6738(5) 0.0238(11) Uani 1 1 d . . . H35A H 0.7916 0.8071 0.5935 0.029 Uiso 1 1 calc R . . C34A C 0.8484(6) 0.7870(2) 0.7925(5) 0.0268(12) Uani 1 1 d . . . H34A H 0.7602 0.7732 0.8107 0.032 Uiso 1 1 calc R . . C33A C 0.9874(6) 0.7928(2) 0.8799(6) 0.0247(12) Uani 1 1 d . . . H33A H 1.0101 0.7836 0.9710 0.030 Uiso 1 1 calc R . . N41A N 1.2200(5) 0.79567(16) 0.5980(4) 0.0193(9) Uani 1 1 d . . . N42A N 1.3195(5) 0.78756(17) 0.7182(4) 0.0204(9) Uani 1 1 d . . . C45A C 1.2499(6) 0.7573(2) 0.5104(5) 0.0211(11) Uani 1 1 d . . . H45A H 1.1963 0.7538 0.4206 0.025 Uiso 1 1 calc R . . C44A C 1.3705(6) 0.7240(2) 0.5725(5) 0.0254(12) Uani 1 1 d . . . H44A H 1.4165 0.6939 0.5356 0.030 Uiso 1 1 calc R . . C43A C 1.4098(6) 0.7444(2) 0.7014(5) 0.0234(11) Uani 1 1 d . . . H43A H 1.4901 0.7298 0.7689 0.028 Uiso 1 1 calc R . . N21A N 1.1737(5) 0.90016(16) 0.6465(4) 0.0181(9) Uani 1 1 d . . . N22A N 1.2632(5) 0.90245(17) 0.7724(4) 0.0190(9) Uani 1 1 d . . . C25A C 1.1726(6) 0.95247(19) 0.5873(5) 0.0198(11) Uani 1 1 d . . . H25A H 1.1196 0.9618 0.4997 0.024 Uiso 1 1 calc R . . C24A C 1.2627(6) 0.9903(2) 0.6770(5) 0.0212(11) Uani 1 1 d . . . H24A H 1.2827 1.0302 0.6638 0.025 Uiso 1 1 calc R . . C23A C 1.3171(6) 0.95713(19) 0.7900(5) 0.0199(10) Uani 1 1 d . . . H23A H 1.3831 0.9711 0.8687 0.024 Uiso 1 1 calc R . . Mn2A Mn 1.30537(9) 0.82920(3) 0.88621(7) 0.01898(17) Uani 1 1 d . . . C5A C 1.4996(7) 0.8475(2) 0.9344(5) 0.0252(12) Uani 1 1 d . . . O5A O 1.6230(4) 0.86103(16) 0.9632(4) 0.0310(9) Uani 1 1 d . . . C6A C 1.2799(6) 0.8646(2) 1.0315(5) 0.0226(11) Uani 1 1 d . . . O6A O 1.2596(4) 0.88585(15) 1.1249(4) 0.0294(8) Uani 1 1 d . . . C7A C 1.3402(6) 0.7612(2) 0.9753(6) 0.0259(12) Uani 1 1 d . . . O7A O 1.3614(5) 0.71670(16) 1.0318(4) 0.0372(10) 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 0.0217(4) 0.0179(4) 0.0165(4) -0.0006(3) -0.0009(3) 0.0013(3) C1 0.030(3) 0.024(3) 0.029(3) -0.007(2) 0.002(3) 0.002(2) O1 0.081(4) 0.031(2) 0.024(2) 0.0089(18) 0.018(2) 0.013(2) C2 0.032(3) 0.025(3) 0.018(3) 0.008(2) 0.002(2) -0.002(2) O2 0.033(2) 0.036(2) 0.047(3) 0.0171(19) 0.014(2) 0.0092(18) C3 0.018(3) 0.031(3) 0.024(3) -0.001(2) 0.001(2) 0.007(2) O3 0.043(3) 0.028(2) 0.040(3) -0.0160(18) -0.004(2) 0.0010(19) C11 0.021(3) 0.017(2) 0.025(3) 0.000(2) 0.001(2) 0.0058(19) C12 0.026(3) 0.018(2) 0.021(3) 0.001(2) 0.000(2) 0.004(2) C13 0.025(3) 0.022(2) 0.022(3) -0.004(2) -0.001(2) 0.003(2) C14 0.023(3) 0.025(3) 0.023(3) -0.004(2) 0.001(2) 0.003(2) C15 0.018(2) 0.016(2) 0.024(3) -0.0039(19) 0.001(2) -0.0007(19) B1 0.018(3) 0.016(2) 0.019(3) 0.001(2) 0.005(2) -0.001(2) N31 0.020(2) 0.0179(19) 0.014(2) -0.0035(15) -0.0026(18) -0.0030(16) N32 0.024(2) 0.021(2) 0.013(2) 0.0015(16) -0.0045(19) 0.0022(16) C35 0.016(2) 0.026(2) 0.023(3) 0.000(2) 0.001(2) 0.000(2) C34 0.021(3) 0.027(3) 0.022(3) 0.000(2) 0.008(2) 0.003(2) C33 0.026(3) 0.026(2) 0.018(2) 0.002(2) 0.006(2) 0.000(2) N41 0.020(2) 0.0148(17) 0.018(2) 0.0007(17) 0.0016(18) 0.0009(18) N42 0.018(2) 0.020(2) 0.019(2) -0.0007(17) 0.0008(18) -0.0036(18) C45 0.023(3) 0.016(2) 0.020(3) 0.0008(19) 0.003(2) 0.0017(19) C44 0.020(3) 0.020(2) 0.024(3) 0.004(2) 0.005(2) -0.002(2) C43 0.015(3) 0.023(2) 0.022(3) -0.002(2) 0.004(2) -0.0055(19) N21 0.019(2) 0.015(2) 0.016(2) -0.0001(15) -0.0028(18) 0.0005(16) N22 0.018(2) 0.022(2) 0.015(2) 0.0011(16) -0.0020(18) 0.0015(17) C25 0.023(3) 0.017(2) 0.022(3) -0.0046(19) 0.006(2) -0.005(2) C24 0.022(3) 0.016(2) 0.025(3) -0.0022(19) 0.002(2) -0.0006(19) C23 0.026(3) 0.011(2) 0.023(3) 0.0016(19) 0.000(2) 0.0033(19) Mn2 0.0194(4) 0.0166(4) 0.0159(4) 0.0001(3) -0.0015(3) 0.0010(3) C5 0.030(3) 0.015(2) 0.015(3) -0.0019(18) 0.001(2) -0.001(2) O5 0.020(2) 0.0294(19) 0.023(2) -0.0014(15) -0.0001(17) -0.0001(16) C6 0.019(3) 0.018(2) 0.023(3) -0.004(2) -0.003(2) 0.0011(19) O6 0.030(2) 0.034(2) 0.024(2) 0.0042(16) 0.0008(17) -0.0063(16) C7 0.025(3) 0.028(3) 0.021(3) 0.004(2) -0.004(2) 0.008(2) O7 0.042(2) 0.0171(18) 0.036(2) -0.0042(16) -0.0104(19) 0.0028(16) Mn1A 0.0224(4) 0.0160(3) 0.0180(4) 0.0008(3) -0.0002(3) -0.0008(3) C1A 0.035(3) 0.026(3) 0.027(3) 0.004(2) 0.011(3) -0.003(2) O1A 0.060(3) 0.029(2) 0.028(2) -0.0073(18) 0.012(2) -0.0096(19) C2A 0.036(3) 0.011(2) 0.025(3) -0.0036(19) 0.002(2) 0.003(2) O2A 0.017(2) 0.029(2) 0.042(2) -0.0077(17) 0.0018(18) 0.0008(16) C3A 0.024(3) 0.023(3) 0.030(3) -0.003(2) -0.007(3) -0.005(2) O3A 0.030(2) 0.0217(18) 0.041(2) 0.0121(17) -0.0037(19) -0.0028(16) C11A 0.023(3) 0.013(2) 0.021(3) 0.0018(19) 0.001(2) -0.003(2) C12A 0.023(3) 0.016(2) 0.020(3) -0.0023(19) 0.005(2) -0.002(2) C13A 0.024(3) 0.021(2) 0.022(3) 0.004(2) -0.005(2) -0.003(2) C14A 0.030(3) 0.022(2) 0.020(3) 0.004(2) -0.002(2) -0.003(2) C15A 0.020(3) 0.017(2) 0.022(3) 0.0038(19) 0.002(2) -0.003(2) B1A 0.016(3) 0.020(3) 0.014(3) -0.004(2) -0.003(2) -0.002(2) N31A 0.018(2) 0.023(2) 0.017(2) 0.0018(16) -0.0002(18) 0.0013(17) N32A 0.024(2) 0.024(2) 0.016(2) 0.0010(17) 0.0054(19) 0.0019(17) C35A 0.023(3) 0.021(2) 0.027(3) -0.003(2) 0.005(2) 0.002(2) C34A 0.019(3) 0.035(3) 0.028(3) 0.002(2) 0.008(2) -0.004(2) C33A 0.025(3) 0.027(3) 0.023(3) 0.002(2) 0.007(2) 0.004(2) N41A 0.021(2) 0.017(2) 0.016(2) -0.0004(16) -0.0019(18) -0.0002(16) N42A 0.020(2) 0.018(2) 0.018(2) 0.0033(17) -0.0028(19) 0.0020(17) C45A 0.025(3) 0.018(2) 0.020(3) -0.0026(19) 0.006(2) -0.001(2) C44A 0.028(3) 0.019(2) 0.027(3) -0.006(2) 0.005(2) -0.001(2) C43A 0.023(3) 0.016(2) 0.027(3) 0.002(2) -0.001(2) 0.004(2) N21A 0.023(2) 0.0145(18) 0.015(2) 0.0015(15) 0.0026(18) 0.0015(16) N22A 0.018(2) 0.022(2) 0.013(2) -0.0036(16) -0.0023(18) 0.0010(17) C25A 0.021(3) 0.016(2) 0.018(3) 0.0032(18) -0.003(2) 0.0025(19) C24A 0.024(3) 0.015(2) 0.022(3) -0.0013(19) 0.002(2) -0.0025(19) C23A 0.019(3) 0.018(2) 0.021(3) -0.0022(19) 0.002(2) -0.0034(19) Mn2A 0.0206(4) 0.0172(3) 0.0164(4) 0.0011(3) -0.0001(3) 0.0005(3) C5A 0.033(3) 0.023(2) 0.017(3) 0.002(2) 0.003(2) 0.006(2) O5A 0.022(2) 0.037(2) 0.030(2) 0.0039(17) 0.0000(18) 0.0034(17) C6A 0.021(3) 0.022(3) 0.021(3) 0.005(2) 0.000(2) -0.001(2) O6A 0.036(2) 0.0303(19) 0.019(2) -0.0025(15) 0.0031(17) -0.0001(16) C7A 0.026(3) 0.029(3) 0.021(3) 0.001(2) 0.003(2) 0.002(2) O7A 0.053(3) 0.029(2) 0.029(2) 0.0076(18) 0.007(2) 0.0025(19) _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 C3 1.788(6) . ? Mn1 C1 1.796(6) . ? Mn1 C2 1.801(6) . ? Mn1 C13 2.151(5) . ? Mn1 C12 2.161(5) . ? Mn1 C14 2.163(5) . ? Mn1 C15 2.166(5) . ? Mn1 C11 2.172(5) . ? C1 O1 1.165(7) . ? C2 O2 1.153(7) . ? C3 O3 1.155(6) . ? C11 C12 1.433(7) . ? C11 C15 1.438(8) . ? C11 B1 1.602(7) . ? C12 C13 1.442(8) . ? C12 H12 0.9500 . ? C13 C14 1.407(8) . ? C13 H13 0.9500 . ? C14 C15 1.438(7) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? B1 N21 1.548(6) . ? B1 N31 1.559(7) . ? B1 N41 1.559(7) . ? N31 C35 1.348(7) . ? N31 N32 1.379(5) . ? N32 C33 1.334(7) . ? N32 Mn2 2.046(4) . ? C35 C34 1.376(7) . ? C35 H35 0.9500 . ? C34 C33 1.397(7) . ? C34 H34 0.9500 . ? C33 H33 0.9500 . ? N41 C45 1.360(6) . ? N41 N42 1.368(6) . ? N42 C43 1.346(6) . ? N42 Mn2 2.058(4) . ? C45 C44 1.369(7) . ? C45 H45 0.9500 . ? C44 C43 1.400(7) . ? C44 H44 0.9500 . ? C43 H43 0.9500 . ? N21 C25 1.363(6) . ? N21 N22 1.372(6) . ? N22 C23 1.346(6) . ? N22 Mn2 2.035(4) . ? C25 C24 1.373(7) . ? C25 H25 0.9500 . ? C24 C23 1.388(7) . ? C24 H24 0.9500 . ? C23 H23 0.9500 . ? Mn2 C6 1.790(6) . ? Mn2 C7 1.809(5) . ? Mn2 C5 1.819(6) . ? C5 O5 1.140(6) . ? C6 O6 1.171(6) . ? C7 O7 1.159(6) . ? Mn1A C3A 1.778(5) . ? Mn1A C1A 1.784(6) . ? Mn1A C2A 1.814(6) . ? Mn1A C12A 2.153(5) . ? Mn1A C13A 2.153(5) . ? Mn1A C14A 2.153(5) . ? Mn1A C15A 2.159(5) . ? Mn1A C11A 2.167(5) . ? C1A O1A 1.164(7) . ? C2A O2A 1.131(7) . ? C3A O3A 1.175(6) . ? C11A C12A 1.438(7) . ? C11A C15A 1.442(7) . ? C11A B1A 1.590(8) . ? C12A C13A 1.446(7) . ? C12A H12A 0.9500 . ? C13A C14A 1.413(8) . ? C13A H13A 0.9500 . ? C14A C15A 1.424(7) . ? C14A H14A 0.9500 . ? C15A H15A 0.9500 . ? B1A N21A 1.558(6) . ? B1A N31A 1.566(7) . ? B1A N41A 1.567(7) . ? N31A C35A 1.333(7) . ? N31A N32A 1.385(6) . ? N32A C33A 1.321(7) . ? N32A Mn2A 2.046(4) . ? C35A C34A 1.376(7) . ? C35A H35A 0.9500 . ? C34A C33A 1.390(8) . ? C34A H34A 0.9500 . ? C33A H33A 0.9500 . ? N41A C45A 1.357(6) . ? N41A N42A 1.373(6) . ? N42A C43A 1.344(6) . ? N42A Mn2A 2.044(4) . ? C45A C44A 1.377(7) . ? C45A H45A 0.9500 . ? C44A C43A 1.390(7) . ? C44A H44A 0.9500 . ? C43A H43A 0.9500 . ? N21A C25A 1.349(6) . ? N21A N22A 1.370(5) . ? N22A C23A 1.345(6) . ? N22A Mn2A 2.039(4) . ? C25A C24A 1.392(7) . ? C25A H25A 0.9500 . ? C24A C23A 1.391(7) . ? C24A H24A 0.9500 . ? C23A H23A 0.9500 . ? Mn2A C6A 1.802(6) . ? Mn2A C7A 1.802(5) . ? Mn2A C5A 1.807(6) . ? C5A O5A 1.159(7) . ? C6A O6A 1.157(7) . ? C7A O7A 1.172(7) . ? 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 C3 Mn1 C1 90.1(2) . . ? C3 Mn1 C2 91.5(2) . . ? C1 Mn1 C2 91.2(3) . . ? C3 Mn1 C13 156.6(2) . . ? C1 Mn1 C13 112.7(2) . . ? C2 Mn1 C13 93.4(2) . . ? C3 Mn1 C12 117.7(2) . . ? C1 Mn1 C12 151.6(2) . . ? C2 Mn1 C12 93.6(2) . . ? C13 Mn1 C12 39.1(2) . . ? C3 Mn1 C14 142.9(2) . . ? C1 Mn1 C14 90.0(2) . . ? C2 Mn1 C14 125.6(2) . . ? C13 Mn1 C14 38.1(2) . . ? C12 Mn1 C14 64.6(2) . . ? C3 Mn1 C15 105.9(2) . . ? C1 Mn1 C15 104.5(2) . . ? C2 Mn1 C15 156.2(2) . . ? C13 Mn1 C15 64.3(2) . . ? C12 Mn1 C15 64.2(2) . . ? C14 Mn1 C15 38.81(19) . . ? C3 Mn1 C11 93.5(2) . . ? C1 Mn1 C11 142.3(2) . . ? C2 Mn1 C11 126.1(2) . . ? C13 Mn1 C11 65.34(19) . . ? C12 Mn1 C11 38.6(2) . . ? C14 Mn1 C11 65.4(2) . . ? C15 Mn1 C11 38.7(2) . . ? O1 C1 Mn1 179.5(5) . . ? O2 C2 Mn1 178.0(5) . . ? O3 C3 Mn1 177.7(5) . . ? C12 C11 C15 106.4(4) . . ? C12 C11 B1 124.9(5) . . ? C15 C11 B1 127.2(5) . . ? C12 C11 Mn1 70.3(3) . . ? C15 C11 Mn1 70.4(3) . . ? B1 C11 Mn1 134.6(3) . . ? C11 C12 C13 108.5(5) . . ? C11 C12 Mn1 71.1(3) . . ? C13 C12 Mn1 70.1(3) . . ? C11 C12 H12 125.7 . . ? C13 C12 H12 125.7 . . ? Mn1 C12 H12 124.7 . . ? C14 C13 C12 108.4(5) . . ? C14 C13 Mn1 71.4(3) . . ? C12 C13 Mn1 70.8(3) . . ? C14 C13 H13 125.8 . . ? C12 C13 H13 125.8 . . ? Mn1 C13 H13 123.6 . . ? C13 C14 C15 107.7(5) . . ? C13 C14 Mn1 70.5(3) . . ? C15 C14 Mn1 70.7(3) . . ? C13 C14 H14 126.1 . . ? C15 C14 H14 126.1 . . ? Mn1 C14 H14 124.3 . . ? C14 C15 C11 108.9(5) . . ? C14 C15 Mn1 70.5(3) . . ? C11 C15 Mn1 70.8(3) . . ? C14 C15 H15 125.5 . . ? C11 C15 H15 125.5 . . ? Mn1 C15 H15 124.7 . . ? N21 B1 N31 107.5(4) . . ? N21 B1 N41 106.5(4) . . ? N31 B1 N41 105.5(4) . . ? N21 B1 C11 107.0(4) . . ? N31 B1 C11 115.2(4) . . ? N41 B1 C11 114.7(4) . . ? C35 N31 N32 108.9(4) . . ? C35 N31 B1 132.9(4) . . ? N32 N31 B1 118.0(4) . . ? C33 N32 N31 106.3(4) . . ? C33 N32 Mn2 131.3(3) . . ? N31 N32 Mn2 122.4(3) . . ? N31 C35 C34 109.4(4) . . ? N31 C35 H35 125.3 . . ? C34 C35 H35 125.3 . . ? C35 C34 C33 104.4(4) . . ? C35 C34 H34 127.8 . . ? C33 C34 H34 127.8 . . ? N32 C33 C34 111.1(4) . . ? N32 C33 H33 124.5 . . ? C34 C33 H33 124.5 . . ? C45 N41 N42 108.7(4) . . ? C45 N41 B1 133.1(4) . . ? N42 N41 B1 118.2(4) . . ? C43 N42 N41 106.9(4) . . ? C43 N42 Mn2 130.5(3) . . ? N41 N42 Mn2 122.4(3) . . ? N41 C45 C44 109.3(5) . . ? N41 C45 H45 125.4 . . ? C44 C45 H45 125.4 . . ? C45 C44 C43 105.0(4) . . ? C45 C44 H44 127.5 . . ? C43 C44 H44 127.5 . . ? N42 C43 C44 110.1(4) . . ? N42 C43 H43 124.9 . . ? C44 C43 H43 124.9 . . ? C25 N21 N22 108.7(4) . . ? C25 N21 B1 130.6(4) . . ? N22 N21 B1 120.7(4) . . ? C23 N22 N21 106.9(4) . . ? C23 N22 Mn2 132.3(3) . . ? N21 N22 Mn2 120.6(3) . . ? N21 C25 C24 108.7(4) . . ? N21 C25 H25 125.7 . . ? C24 C25 H25 125.7 . . ? C25 C24 C23 105.6(4) . . ? C25 C24 H24 127.2 . . ? C23 C24 H24 127.2 . . ? N22 C23 C24 110.1(4) . . ? N22 C23 H23 124.9 . . ? C24 C23 H23 124.9 . . ? C6 Mn2 C7 89.1(2) . . ? C6 Mn2 C5 90.3(2) . . ? C7 Mn2 C5 88.9(2) . . ? C6 Mn2 N22 94.60(19) . . ? C7 Mn2 N22 176.4(2) . . ? C5 Mn2 N22 90.96(19) . . ? C6 Mn2 N32 90.3(2) . . ? C7 Mn2 N32 94.4(2) . . ? C5 Mn2 N32 176.60(19) . . ? N22 Mn2 N32 85.66(16) . . ? C6 Mn2 N42 174.7(2) . . ? C7 Mn2 N42 90.8(2) . . ? C5 Mn2 N42 95.0(2) . . ? N22 Mn2 N42 85.57(16) . . ? N32 Mn2 N42 84.45(17) . . ? O5 C5 Mn2 178.8(5) . . ? O6 C6 Mn2 176.2(4) . . ? O7 C7 Mn2 176.7(5) . . ? C3A Mn1A C1A 90.1(2) . . ? C3A Mn1A C2A 94.0(3) . . ? C1A Mn1A C2A 90.5(3) . . ? C3A Mn1A C12A 114.3(2) . . ? C1A Mn1A C12A 154.7(2) . . ? C2A Mn1A C12A 94.1(2) . . ? C3A Mn1A C13A 153.2(2) . . ? C1A Mn1A C13A 115.8(2) . . ? C2A Mn1A C13A 92.5(2) . . ? C12A Mn1A C13A 39.24(19) . . ? C3A Mn1A C14A 141.5(2) . . ? C1A Mn1A C14A 92.2(2) . . ? C2A Mn1A C14A 124.4(2) . . ? C12A Mn1A C14A 64.8(2) . . ? C13A Mn1A C14A 38.3(2) . . ? C3A Mn1A C15A 104.0(2) . . ? C1A Mn1A C15A 104.5(2) . . ? C2A Mn1A C15A 156.3(2) . . ? C12A Mn1A C15A 64.7(2) . . ? C13A Mn1A C15A 64.6(2) . . ? C14A Mn1A C15A 38.56(19) . . ? C3A Mn1A C11A 90.1(2) . . ? C1A Mn1A C11A 141.7(3) . . ? C2A Mn1A C11A 127.6(2) . . ? C12A Mn1A C11A 38.88(19) . . ? C13A Mn1A C11A 65.61(19) . . ? C14A Mn1A C11A 65.3(2) . . ? C15A Mn1A C11A 39.0(2) . . ? O1A C1A Mn1A 179.3(5) . . ? O2A C2A Mn1A 176.9(4) . . ? O3A C3A Mn1A 178.8(5) . . ? C12A C11A C15A 106.4(4) . . ? C12A C11A B1A 124.8(5) . . ? C15A C11A B1A 128.1(5) . . ? C12A C11A Mn1A 70.0(3) . . ? C15A C11A Mn1A 70.2(3) . . ? B1A C11A Mn1A 132.4(3) . . ? C11A C12A C13A 108.5(5) . . ? C11A C12A Mn1A 71.1(3) . . ? C13A C12A Mn1A 70.4(3) . . ? C11A C12A H12A 125.7 . . ? C13A C12A H12A 125.7 . . ? Mn1A C12A H12A 124.4 . . ? C14A C13A C12A 107.7(5) . . ? C14A C13A Mn1A 70.9(3) . . ? C12A C13A Mn1A 70.4(3) . . ? C14A C13A H13A 126.2 . . ? C12A C13A H13A 126.2 . . ? Mn1A C13A H13A 124.2 . . ? C13A C14A C15A 108.6(5) . . ? C13A C14A Mn1A 70.8(3) . . ? C15A C14A Mn1A 70.9(3) . . ? C13A C14A H14A 125.7 . . ? C15A C14A H14A 125.7 . . ? Mn1A C14A H14A 124.2 . . ? C14A C15A C11A 108.9(5) . . ? C14A C15A Mn1A 70.5(3) . . ? C11A C15A Mn1A 70.8(3) . . ? C14A C15A H15A 125.6 . . ? C11A C15A H15A 125.6 . . ? Mn1A C15A H15A 124.7 . . ? N21A B1A N31A 106.6(4) . . ? N21A B1A N41A 106.8(4) . . ? N31A B1A N41A 105.5(4) . . ? N21A B1A C11A 107.0(4) . . ? N31A B1A C11A 115.3(4) . . ? N41A B1A C11A 115.2(4) . . ? C35A N31A N32A 108.3(4) . . ? C35A N31A B1A 133.1(4) . . ? N32A N31A B1A 118.5(4) . . ? C33A N32A N31A 106.8(4) . . ? C33A N32A Mn2A 131.2(4) . . ? N31A N32A Mn2A 122.0(3) . . ? N31A C35A C34A 109.7(5) . . ? N31A C35A H35A 125.1 . . ? C34A C35A H35A 125.1 . . ? C35A C34A C33A 104.4(5) . . ? C35A C34A H34A 127.8 . . ? C33A C34A H34A 127.8 . . ? N32A C33A C34A 110.8(5) . . ? N32A C33A H33A 124.6 . . ? C34A C33A H33A 124.6 . . ? C45A N41A N42A 109.1(4) . . ? C45A N41A B1A 133.4(4) . . ? N42A N41A B1A 117.4(4) . . ? C43A N42A N41A 106.1(4) . . ? C43A N42A Mn2A 130.1(3) . . ? N41A N42A Mn2A 123.4(3) . . ? N41A C45A C44A 109.1(4) . . ? N41A C45A H45A 125.4 . . ? C44A C45A H45A 125.4 . . ? C45A C44A C43A 104.5(4) . . ? C45A C44A H44A 127.7 . . ? C43A C44A H44A 127.7 . . ? N42A C43A C44A 111.2(4) . . ? N42A C43A H43A 124.4 . . ? C44A C43A H43A 124.4 . . ? C25A N21A N22A 109.9(4) . . ? C25A N21A B1A 129.3(4) . . ? N22A N21A B1A 120.8(4) . . ? C23A N22A N21A 106.3(4) . . ? C23A N22A Mn2A 132.6(3) . . ? N21A N22A Mn2A 120.8(3) . . ? N21A C25A C24A 108.1(4) . . ? N21A C25A H25A 125.9 . . ? C24A C25A H25A 125.9 . . ? C25A C24A C23A 105.0(4) . . ? C25A C24A H24A 127.5 . . ? C23A C24A H24A 127.5 . . ? N22A C23A C24A 110.6(4) . . ? N22A C23A H23A 124.7 . . ? C24A C23A H23A 124.7 . . ? C6A Mn2A C7A 89.6(2) . . ? C6A Mn2A C5A 90.4(2) . . ? C7A Mn2A C5A 91.3(2) . . ? C6A Mn2A N22A 94.63(19) . . ? C7A Mn2A N22A 175.6(2) . . ? C5A Mn2A N22A 90.0(2) . . ? C6A Mn2A N42A 176.1(2) . . ? C7A Mn2A N42A 90.2(2) . . ? C5A Mn2A N42A 93.5(2) . . ? N22A Mn2A N42A 85.53(16) . . ? C6A Mn2A N32A 91.5(2) . . ? C7A Mn2A N32A 92.8(2) . . ? C5A Mn2A N32A 175.4(2) . . ? N22A Mn2A N32A 85.75(16) . . ? N42A Mn2A N32A 84.63(17) . . ? O5A C5A Mn2A 177.7(5) . . ? O6A C6A Mn2A 177.6(5) . . ? O7A C7A Mn2A 179.1(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 C3 Mn1 C1 O1 -23(68) . . . . ? C2 Mn1 C1 O1 68(68) . . . . ? C13 Mn1 C1 O1 163(100) . . . . ? C12 Mn1 C1 O1 168(100) . . . . ? C14 Mn1 C1 O1 -166(100) . . . . ? C15 Mn1 C1 O1 -130(68) . . . . ? C11 Mn1 C1 O1 -119(67) . . . . ? C3 Mn1 C2 O2 -122(15) . . . . ? C1 Mn1 C2 O2 148(15) . . . . ? C13 Mn1 C2 O2 35(15) . . . . ? C12 Mn1 C2 O2 -4(15) . . . . ? C14 Mn1 C2 O2 57(15) . . . . ? C15 Mn1 C2 O2 16(16) . . . . ? C11 Mn1 C2 O2 -27(16) . . . . ? C1 Mn1 C3 O3 23(14) . . . . ? C2 Mn1 C3 O3 -68(14) . . . . ? C13 Mn1 C3 O3 -170(13) . . . . ? C12 Mn1 C3 O3 -163(14) . . . . ? C14 Mn1 C3 O3 113(13) . . . . ? C15 Mn1 C3 O3 128(14) . . . . ? C11 Mn1 C3 O3 165(14) . . . . ? C3 Mn1 C11 C12 132.2(3) . . . . ? C1 Mn1 C11 C12 -133.2(4) . . . . ? C2 Mn1 C11 C12 37.8(4) . . . . ? C13 Mn1 C11 C12 -37.4(3) . . . . ? C14 Mn1 C11 C12 -79.5(3) . . . . ? C15 Mn1 C11 C12 -116.5(4) . . . . ? C3 Mn1 C11 C15 -111.3(3) . . . . ? C1 Mn1 C11 C15 -16.7(5) . . . . ? C2 Mn1 C11 C15 154.3(3) . . . . ? C13 Mn1 C11 C15 79.1(3) . . . . ? C12 Mn1 C11 C15 116.5(4) . . . . ? C14 Mn1 C11 C15 37.0(3) . . . . ? C3 Mn1 C11 B1 12.1(5) . . . . ? C1 Mn1 C11 B1 106.8(6) . . . . ? C2 Mn1 C11 B1 -82.3(6) . . . . ? C13 Mn1 C11 B1 -157.5(6) . . . . ? C12 Mn1 C11 B1 -120.1(7) . . . . ? C14 Mn1 C11 B1 160.5(6) . . . . ? C15 Mn1 C11 B1 123.4(6) . . . . ? C15 C11 C12 C13 -1.1(5) . . . . ? B1 C11 C12 C13 -168.4(4) . . . . ? Mn1 C11 C12 C13 60.4(3) . . . . ? C15 C11 C12 Mn1 -61.5(3) . . . . ? B1 C11 C12 Mn1 131.2(4) . . . . ? C3 Mn1 C12 C11 -56.7(4) . . . . ? C1 Mn1 C12 C11 110.6(5) . . . . ? C2 Mn1 C12 C11 -150.3(3) . . . . ? C13 Mn1 C12 C11 118.8(5) . . . . ? C14 Mn1 C12 C11 81.7(3) . . . . ? C15 Mn1 C12 C11 38.4(3) . . . . ? C3 Mn1 C12 C13 -175.5(3) . . . . ? C1 Mn1 C12 C13 -8.2(7) . . . . ? C2 Mn1 C12 C13 91.0(4) . . . . ? C14 Mn1 C12 C13 -37.1(3) . . . . ? C15 Mn1 C12 C13 -80.3(3) . . . . ? C11 Mn1 C12 C13 -118.8(5) . . . . ? C11 C12 C13 C14 0.9(6) . . . . ? Mn1 C12 C13 C14 61.9(3) . . . . ? C11 C12 C13 Mn1 -61.0(3) . . . . ? C3 Mn1 C13 C14 -107.8(6) . . . . ? C1 Mn1 C13 C14 57.8(4) . . . . ? C2 Mn1 C13 C14 150.5(3) . . . . ? C12 Mn1 C13 C14 -118.0(5) . . . . ? C15 Mn1 C13 C14 -38.0(3) . . . . ? C11 Mn1 C13 C14 -80.9(3) . . . . ? C3 Mn1 C13 C12 10.1(8) . . . . ? C1 Mn1 C13 C12 175.8(4) . . . . ? C2 Mn1 C13 C12 -91.5(4) . . . . ? C14 Mn1 C13 C12 118.0(5) . . . . ? C15 Mn1 C13 C12 80.0(3) . . . . ? C11 Mn1 C13 C12 37.0(3) . . . . ? C12 C13 C14 C15 -0.3(6) . . . . ? Mn1 C13 C14 C15 61.2(3) . . . . ? C12 C13 C14 Mn1 -61.5(3) . . . . ? C3 Mn1 C14 C13 141.1(4) . . . . ? C1 Mn1 C14 C13 -128.7(4) . . . . ? C2 Mn1 C14 C13 -37.1(4) . . . . ? C12 Mn1 C14 C13 38.1(3) . . . . ? C15 Mn1 C14 C13 117.8(5) . . . . ? C11 Mn1 C14 C13 80.9(3) . . . . ? C3 Mn1 C14 C15 23.3(5) . . . . ? C1 Mn1 C14 C15 113.5(3) . . . . ? C2 Mn1 C14 C15 -154.9(3) . . . . ? C13 Mn1 C14 C15 -117.8(5) . . . . ? C12 Mn1 C14 C15 -79.7(3) . . . . ? C11 Mn1 C14 C15 -36.9(3) . . . . ? C13 C14 C15 C11 -0.4(6) . . . . ? Mn1 C14 C15 C11 60.7(3) . . . . ? C13 C14 C15 Mn1 -61.1(3) . . . . ? C12 C11 C15 C14 1.0(5) . . . . ? B1 C11 C15 C14 167.9(4) . . . . ? Mn1 C11 C15 C14 -60.5(3) . . . . ? C12 C11 C15 Mn1 61.4(3) . . . . ? B1 C11 C15 Mn1 -131.7(5) . . . . ? C3 Mn1 C15 C14 -165.6(3) . . . . ? C1 Mn1 C15 C14 -71.3(4) . . . . ? C2 Mn1 C15 C14 58.7(6) . . . . ? C13 Mn1 C15 C14 37.2(3) . . . . ? C12 Mn1 C15 C14 80.8(3) . . . . ? C11 Mn1 C15 C14 119.2(4) . . . . ? C3 Mn1 C15 C11 75.2(3) . . . . ? C1 Mn1 C15 C11 169.6(3) . . . . ? C2 Mn1 C15 C11 -60.4(6) . . . . ? C13 Mn1 C15 C11 -81.9(3) . . . . ? C12 Mn1 C15 C11 -38.3(3) . . . . ? C14 Mn1 C15 C11 -119.2(4) . . . . ? C12 C11 B1 N21 77.3(6) . . . . ? C15 C11 B1 N21 -87.3(6) . . . . ? Mn1 C11 B1 N21 173.6(4) . . . . ? C12 C11 B1 N31 -42.1(6) . . . . ? C15 C11 B1 N31 153.3(4) . . . . ? Mn1 C11 B1 N31 54.2(6) . . . . ? C12 C11 B1 N41 -164.9(4) . . . . ? C15 C11 B1 N41 30.5(7) . . . . ? Mn1 C11 B1 N41 -68.6(6) . . . . ? N21 B1 N31 C35 -128.2(5) . . . . ? N41 B1 N31 C35 118.5(5) . . . . ? C11 B1 N31 C35 -9.1(7) . . . . ? N21 B1 N31 N32 56.0(5) . . . . ? N41 B1 N31 N32 -57.3(5) . . . . ? C11 B1 N31 N32 175.1(4) . . . . ? C35 N31 N32 C33 0.7(5) . . . . ? B1 N31 N32 C33 177.4(4) . . . . ? C35 N31 N32 Mn2 -178.5(3) . . . . ? B1 N31 N32 Mn2 -1.8(5) . . . . ? N32 N31 C35 C34 -0.7(5) . . . . ? B1 N31 C35 C34 -176.8(4) . . . . ? N31 C35 C34 C33 0.5(6) . . . . ? N31 N32 C33 C34 -0.3(5) . . . . ? Mn2 N32 C33 C34 178.7(3) . . . . ? C35 C34 C33 N32 -0.1(6) . . . . ? N21 B1 N41 C45 129.3(5) . . . . ? N31 B1 N41 C45 -116.6(5) . . . . ? C11 B1 N41 C45 11.2(7) . . . . ? N21 B1 N41 N42 -53.3(5) . . . . ? N31 B1 N41 N42 60.8(5) . . . . ? C11 B1 N41 N42 -171.3(4) . . . . ? C45 N41 N42 C43 -2.0(5) . . . . ? B1 N41 N42 C43 180.0(4) . . . . ? C45 N41 N42 Mn2 173.7(3) . . . . ? B1 N41 N42 Mn2 -4.4(6) . . . . ? N42 N41 C45 C44 1.5(6) . . . . ? B1 N41 C45 C44 179.1(5) . . . . ? N41 C45 C44 C43 -0.4(6) . . . . ? N41 N42 C43 C44 1.7(6) . . . . ? Mn2 N42 C43 C44 -173.4(4) . . . . ? C45 C44 C43 N42 -0.8(6) . . . . ? N31 B1 N21 C25 127.8(5) . . . . ? N41 B1 N21 C25 -119.6(5) . . . . ? C11 B1 N21 C25 3.5(7) . . . . ? N31 B1 N21 N22 -53.0(6) . . . . ? N41 B1 N21 N22 59.7(6) . . . . ? C11 B1 N21 N22 -177.3(4) . . . . ? C25 N21 N22 C23 -0.7(6) . . . . ? B1 N21 N22 C23 180.0(4) . . . . ? C25 N21 N22 Mn2 174.4(3) . . . . ? B1 N21 N22 Mn2 -4.9(6) . . . . ? N22 N21 C25 C24 0.9(6) . . . . ? B1 N21 C25 C24 -179.8(5) . . . . ? N21 C25 C24 C23 -0.8(6) . . . . ? N21 N22 C23 C24 0.1(6) . . . . ? Mn2 N22 C23 C24 -174.2(4) . . . . ? C25 C24 C23 N22 0.4(6) . . . . ? C23 N22 Mn2 C6 -51.3(5) . . . . ? N21 N22 Mn2 C6 135.0(4) . . . . ? C23 N22 Mn2 C7 127(3) . . . . ? N21 N22 Mn2 C7 -46(4) . . . . ? C23 N22 Mn2 C5 39.0(5) . . . . ? N21 N22 Mn2 C5 -134.6(4) . . . . ? C23 N22 Mn2 N32 -141.3(5) . . . . ? N21 N22 Mn2 N32 45.1(4) . . . . ? C23 N22 Mn2 N42 134.0(5) . . . . ? N21 N22 Mn2 N42 -39.7(4) . . . . ? C33 N32 Mn2 C6 44.6(5) . . . . ? N31 N32 Mn2 C6 -136.5(4) . . . . ? C33 N32 Mn2 C7 -44.5(5) . . . . ? N31 N32 Mn2 C7 134.4(4) . . . . ? C33 N32 Mn2 C5 144(3) . . . . ? N31 N32 Mn2 C5 -37(4) . . . . ? C33 N32 Mn2 N22 139.2(4) . . . . ? N31 N32 Mn2 N22 -41.9(3) . . . . ? C33 N32 Mn2 N42 -134.9(5) . . . . ? N31 N32 Mn2 N42 44.0(3) . . . . ? C43 N42 Mn2 C6 128(2) . . . . ? N41 N42 Mn2 C6 -47(2) . . . . ? C43 N42 Mn2 C7 39.2(5) . . . . ? N41 N42 Mn2 C7 -135.2(4) . . . . ? C43 N42 Mn2 C5 -49.8(5) . . . . ? N41 N42 Mn2 C5 135.8(4) . . . . ? C43 N42 Mn2 N22 -140.3(5) . . . . ? N41 N42 Mn2 N22 45.2(4) . . . . ? C43 N42 Mn2 N32 133.6(5) . . . . ? N41 N42 Mn2 N32 -40.9(4) . . . . ? C6 Mn2 C5 O5 25(25) . . . . ? C7 Mn2 C5 O5 114(25) . . . . ? N22 Mn2 C5 O5 -70(25) . . . . ? N32 Mn2 C5 O5 -75(26) . . . . ? N42 Mn2 C5 O5 -156(25) . . . . ? C7 Mn2 C6 O6 63(7) . . . . ? C5 Mn2 C6 O6 152(7) . . . . ? N22 Mn2 C6 O6 -117(7) . . . . ? N32 Mn2 C6 O6 -32(7) . . . . ? N42 Mn2 C6 O6 -26(8) . . . . ? C6 Mn2 C7 O7 87(9) . . . . ? C5 Mn2 C7 O7 -3(9) . . . . ? N22 Mn2 C7 O7 -92(9) . . . . ? N32 Mn2 C7 O7 177(100) . . . . ? N42 Mn2 C7 O7 -98(9) . . . . ? C3A Mn1A C1A O1A 25(54) . . . . ? C2A Mn1A C1A O1A -69(54) . . . . ? C12A Mn1A C1A O1A -169(100) . . . . ? C13A Mn1A C1A O1A -162(54) . . . . ? C14A Mn1A C1A O1A 167(100) . . . . ? C15A Mn1A C1A O1A 130(54) . . . . ? C11A Mn1A C1A O1A 116(54) . . . . ? C3A Mn1A C2A O2A 155(9) . . . . ? C1A Mn1A C2A O2A -115(9) . . . . ? C12A Mn1A C2A O2A 40(9) . . . . ? C13A Mn1A C2A O2A 1(9) . . . . ? C14A Mn1A C2A O2A -22(9) . . . . ? C15A Mn1A C2A O2A 15(10) . . . . ? C11A Mn1A C2A O2A 62(9) . . . . ? C1A Mn1A C3A O3A 132(28) . . . . ? C2A Mn1A C3A O3A -137(28) . . . . ? C12A Mn1A C3A O3A -41(28) . . . . ? C13A Mn1A C3A O3A -34(28) . . . . ? C14A Mn1A C3A O3A 39(28) . . . . ? C15A Mn1A C3A O3A 27(28) . . . . ? C11A Mn1A C3A O3A -10(28) . . . . ? C3A Mn1A C11A C12A -130.8(3) . . . . ? C1A Mn1A C11A C12A 138.9(4) . . . . ? C2A Mn1A C11A C12A -35.6(4) . . . . ? C13A Mn1A C11A C12A 37.6(3) . . . . ? C14A Mn1A C11A C12A 79.9(3) . . . . ? C15A Mn1A C11A C12A 116.7(4) . . . . ? C3A Mn1A C11A C15A 112.5(3) . . . . ? C1A Mn1A C11A C15A 22.2(5) . . . . ? C2A Mn1A C11A C15A -152.3(3) . . . . ? C12A Mn1A C11A C15A -116.7(4) . . . . ? C13A Mn1A C11A C15A -79.1(3) . . . . ? C14A Mn1A C11A C15A -36.8(3) . . . . ? C3A Mn1A C11A B1A -11.4(5) . . . . ? C1A Mn1A C11A B1A -101.7(6) . . . . ? C2A Mn1A C11A B1A 83.7(6) . . . . ? C12A Mn1A C11A B1A 119.3(7) . . . . ? C13A Mn1A C11A B1A 156.9(6) . . . . ? C14A Mn1A C11A B1A -160.8(6) . . . . ? C15A Mn1A C11A B1A -123.9(6) . . . . ? C15A C11A C12A C13A 0.5(5) . . . . ? B1A C11A C12A C13A 170.8(4) . . . . ? Mn1A C11A C12A C13A -60.7(3) . . . . ? C15A C11A C12A Mn1A 61.2(3) . . . . ? B1A C11A C12A Mn1A -128.4(5) . . . . ? C3A Mn1A C12A C11A 56.2(4) . . . . ? C1A Mn1A C12A C11A -107.6(6) . . . . ? C2A Mn1A C12A C11A 152.4(3) . . . . ? C13A Mn1A C12A C11A -118.6(4) . . . . ? C14A Mn1A C12A C11A -81.2(3) . . . . ? C15A Mn1A C12A C11A -38.4(3) . . . . ? C3A Mn1A C12A C13A 174.8(3) . . . . ? C1A Mn1A C12A C13A 11.0(7) . . . . ? C2A Mn1A C12A C13A -89.0(3) . . . . ? C14A Mn1A C12A C13A 37.3(3) . . . . ? C15A Mn1A C12A C13A 80.2(3) . . . . ? C11A Mn1A C12A C13A 118.6(4) . . . . ? C11A C12A C13A C14A -0.2(5) . . . . ? Mn1A C12A C13A C14A -61.4(3) . . . . ? C11A C12A C13A Mn1A 61.2(3) . . . . ? C3A Mn1A C13A C14A 107.1(6) . . . . ? C1A Mn1A C13A C14A -57.1(4) . . . . ? C2A Mn1A C13A C14A -148.9(3) . . . . ? C12A Mn1A C13A C14A 117.7(4) . . . . ? C15A Mn1A C13A C14A 37.3(3) . . . . ? C11A Mn1A C13A C14A 80.5(3) . . . . ? C3A Mn1A C13A C12A -10.6(7) . . . . ? C1A Mn1A C13A C12A -174.8(3) . . . . ? C2A Mn1A C13A C12A 93.4(3) . . . . ? C14A Mn1A C13A C12A -117.7(4) . . . . ? C15A Mn1A C13A C12A -80.4(3) . . . . ? C11A Mn1A C13A C12A -37.2(3) . . . . ? C12A C13A C14A C15A -0.1(6) . . . . ? Mn1A C13A C14A C15A -61.2(3) . . . . ? C12A C13A C14A Mn1A 61.1(3) . . . . ? C3A Mn1A C14A C13A -136.3(4) . . . . ? C1A Mn1A C14A C13A 130.8(3) . . . . ? C2A Mn1A C14A C13A 38.7(4) . . . . ? C12A Mn1A C14A C13A -38.2(3) . . . . ? C15A Mn1A C14A C13A -118.5(4) . . . . ? C11A Mn1A C14A C13A -81.3(3) . . . . ? C3A Mn1A C14A C15A -17.8(5) . . . . ? C1A Mn1A C14A C15A -110.7(3) . . . . ? C2A Mn1A C14A C15A 157.2(3) . . . . ? C12A Mn1A C14A C15A 80.3(3) . . . . ? C13A Mn1A C14A C15A 118.5(4) . . . . ? C11A Mn1A C14A C15A 37.2(3) . . . . ? C13A C14A C15A C11A 0.4(6) . . . . ? Mn1A C14A C15A C11A -60.7(3) . . . . ? C13A C14A C15A Mn1A 61.1(4) . . . . ? C12A C11A C15A C14A -0.5(5) . . . . ? B1A C11A C15A C14A -170.5(4) . . . . ? Mn1A C11A C15A C14A 60.5(3) . . . . ? C12A C11A C15A Mn1A -61.1(3) . . . . ? B1A C11A C15A Mn1A 129.0(5) . . . . ? C3A Mn1A C15A C14A 168.7(3) . . . . ? C1A Mn1A C15A C14A 74.9(4) . . . . ? C2A Mn1A C15A C14A -52.8(7) . . . . ? C12A Mn1A C15A C14A -80.7(3) . . . . ? C13A Mn1A C15A C14A -37.1(3) . . . . ? C11A Mn1A C15A C14A -119.1(4) . . . . ? C3A Mn1A C15A C11A -72.2(3) . . . . ? C1A Mn1A C15A C11A -166.0(3) . . . . ? C2A Mn1A C15A C11A 66.2(6) . . . . ? C12A Mn1A C15A C11A 38.3(3) . . . . ? C13A Mn1A C15A C11A 82.0(3) . . . . ? C14A Mn1A C15A C11A 119.1(4) . . . . ? C12A C11A B1A N21A -77.0(6) . . . . ? C15A C11A B1A N21A 91.3(6) . . . . ? Mn1A C11A B1A N21A -171.1(4) . . . . ? C12A C11A B1A N31A 41.3(6) . . . . ? C15A C11A B1A N31A -150.5(5) . . . . ? Mn1A C11A B1A N31A -52.9(7) . . . . ? C12A C11A B1A N41A 164.5(4) . . . . ? C15A C11A B1A N41A -27.2(7) . . . . ? Mn1A C11A B1A N41A 70.4(6) . . . . ? N21A B1A N31A C35A 127.7(5) . . . . ? N41A B1A N31A C35A -119.1(5) . . . . ? C11A B1A N31A C35A 9.2(7) . . . . ? N21A B1A N31A N32A -56.1(5) . . . . ? N41A B1A N31A N32A 57.1(5) . . . . ? C11A B1A N31A N32A -174.6(4) . . . . ? C35A N31A N32A C33A -0.4(5) . . . . ? B1A N31A N32A C33A -177.4(4) . . . . ? C35A N31A N32A Mn2A 178.6(3) . . . . ? B1A N31A N32A Mn2A 1.5(5) . . . . ? N32A N31A C35A C34A 0.0(6) . . . . ? B1A N31A C35A C34A 176.5(5) . . . . ? N31A C35A C34A C33A 0.4(6) . . . . ? N31A N32A C33A C34A 0.6(6) . . . . ? Mn2A N32A C33A C34A -178.2(3) . . . . ? C35A C34A C33A N32A -0.6(6) . . . . ? N21A B1A N41A C45A -130.8(5) . . . . ? N31A B1A N41A C45A 116.1(6) . . . . ? C11A B1A N41A C45A -12.2(8) . . . . ? N21A B1A N41A N42A 53.2(5) . . . . ? N31A B1A N41A N42A -59.9(5) . . . . ? C11A B1A N41A N42A 171.8(4) . . . . ? C45A N41A N42A C43A 0.6(5) . . . . ? B1A N41A N42A C43A 177.5(4) . . . . ? C45A N41A N42A Mn2A -173.2(3) . . . . ? B1A N41A N42A Mn2A 3.8(5) . . . . ? N42A N41A C45A C44A -0.6(6) . . . . ? B1A N41A C45A C44A -176.9(5) . . . . ? N41A C45A C44A C43A 0.4(6) . . . . ? N41A N42A C43A C44A -0.3(6) . . . . ? Mn2A N42A C43A C44A 172.8(4) . . . . ? C45A C44A C43A N42A 0.0(6) . . . . ? N31A B1A N21A C25A -128.4(5) . . . . ? N41A B1A N21A C25A 119.3(5) . . . . ? C11A B1A N21A C25A -4.5(7) . . . . ? N31A B1A N21A N22A 54.2(5) . . . . ? N41A B1A N21A N22A -58.1(6) . . . . ? C11A B1A N21A N22A 178.0(4) . . . . ? C25A N21A N22A C23A 0.1(5) . . . . ? B1A N21A N22A C23A 178.0(4) . . . . ? C25A N21A N22A Mn2A -174.7(3) . . . . ? B1A N21A N22A Mn2A 3.1(6) . . . . ? N22A N21A C25A C24A -0.5(6) . . . . ? B1A N21A C25A C24A -178.2(5) . . . . ? N21A C25A C24A C23A 0.7(6) . . . . ? N21A N22A C23A C24A 0.3(6) . . . . ? Mn2A N22A C23A C24A 174.3(4) . . . . ? C25A C24A C23A N22A -0.6(6) . . . . ? C23A N22A Mn2A C6A 51.0(5) . . . . ? N21A N22A Mn2A C6A -135.7(4) . . . . ? C23A N22A Mn2A C7A -146(3) . . . . ? N21A N22A Mn2A C7A 27(3) . . . . ? C23A N22A Mn2A C5A -39.4(5) . . . . ? N21A N22A Mn2A C5A 133.9(4) . . . . ? C23A N22A Mn2A N42A -132.9(5) . . . . ? N21A N22A Mn2A N42A 40.5(4) . . . . ? C23A N22A Mn2A N32A 142.2(5) . . . . ? N21A N22A Mn2A N32A -44.5(4) . . . . ? C43A N42A Mn2A C6A -124(3) . . . . ? N41A N42A Mn2A C6A 48(3) . . . . ? C43A N42A Mn2A C7A -38.0(5) . . . . ? N41A N42A Mn2A C7A 134.1(4) . . . . ? C43A N42A Mn2A C5A 53.3(5) . . . . ? N41A N42A Mn2A C5A -134.6(4) . . . . ? C43A N42A Mn2A N22A 143.0(5) . . . . ? N41A N42A Mn2A N22A -44.9(4) . . . . ? C43A N42A Mn2A N32A -130.8(5) . . . . ? N41A N42A Mn2A N32A 41.3(4) . . . . ? C33A N32A Mn2A C6A -44.6(5) . . . . ? N31A N32A Mn2A C6A 136.7(4) . . . . ? C33A N32A Mn2A C7A 45.0(5) . . . . ? N31A N32A Mn2A C7A -133.6(4) . . . . ? C33A N32A Mn2A C5A -160(3) . . . . ? N31A N32A Mn2A C5A 22(3) . . . . ? C33A N32A Mn2A N22A -139.2(5) . . . . ? N31A N32A Mn2A N22A 42.2(3) . . . . ? C33A N32A Mn2A N42A 134.9(5) . . . . ? N31A N32A Mn2A N42A -43.7(3) . . . . ? C6A Mn2A C5A O5A -87(13) . . . . ? C7A Mn2A C5A O5A -176(100) . . . . ? N22A Mn2A C5A O5A 8(13) . . . . ? N42A Mn2A C5A O5A 93(13) . . . . ? N32A Mn2A C5A O5A 28(15) . . . . ? C7A Mn2A C6A O6A -57(11) . . . . ? C5A Mn2A C6A O6A -148(11) . . . . ? N22A Mn2A C6A O6A 122(11) . . . . ? N42A Mn2A C6A O6A 30(13) . . . . ? N32A Mn2A C6A O6A 36(11) . . . . ? C6A Mn2A C7A O7A 130(39) . . . . ? C5A Mn2A C7A O7A -139(39) . . . . ? N22A Mn2A C7A O7A -32(41) . . . . ? N42A Mn2A C7A O7A -46(39) . . . . ? N32A Mn2A C7A O7A 39(39) . . . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 25.53 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 0.605 _refine_diff_density_min -0.519 _refine_diff_density_rms 0.076 data_wa106 _database_code_CSD 196637 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C34 H26 B2 Mn2 N12 O6 Zn' _chemical_formula_weight 895.54 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' B B 0.0013 0.0007 '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' 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' Zn Zn 0.2839 1.4301 '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 8.5125(6) _cell_length_b 8.6745(6) _cell_length_c 12.3157(9) _cell_angle_alpha 98.556(6) _cell_angle_beta 96.647(6) _cell_angle_gamma 92.171(6) _cell_volume 891.84(11) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 55242 _cell_measurement_theta_min 1.7 _cell_measurement_theta_max 32.1 _exptl_crystal_description plate _exptl_crystal_colour red _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.34 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.667 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 452 _exptl_absorpt_coefficient_mu 1.430 _exptl_absorpt_correction_type Empirical _exptl_absorpt_correction_T_min 0.5235 _exptl_absorpt_correction_T_max 0.8035 _exptl_absorpt_process_details 'MULABS (Spek, 1990; Blessing, 1995)' _exptl_special_details ; ? ; _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 'STOE IPDS II two-circle-diffractometer' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 35033 _diffrn_reflns_av_R_equivalents 0.0597 _diffrn_reflns_av_sigmaI/netI 0.0296 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 32.16 _reflns_number_total 6175 _reflns_number_gt 5233 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'X-Area (Stoe & Cie, 2001)' _computing_cell_refinement 'X-Area (Stoe & Cie, 2001)' _computing_data_reduction 'X-Area (Stoe & Cie, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) ' _computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)' _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^)+(0.1127P)^2^+0.1561P] 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 6175 _refine_ls_number_parameters 259 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0555 _refine_ls_R_factor_gt 0.0498 _refine_ls_wR_factor_ref 0.1598 _refine_ls_wR_factor_gt 0.1551 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.068 _refine_ls_shift/su_max 0.000 _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 Zn1 Zn 0.5000 0.5000 0.0000 0.03226(10) Uani 1 2 d S . . Mn1 Mn 0.22098(4) 0.21652(4) 0.40274(2) 0.03262(10) Uani 1 1 d . . . C1 C 0.1801(3) 0.3515(3) 0.52060(19) 0.0431(5) Uani 1 1 d . . . O1 O 0.1511(3) 0.4360(3) 0.59550(17) 0.0586(5) Uani 1 1 d . . . C2 C 0.2634(3) 0.0700(3) 0.48981(19) 0.0403(4) Uani 1 1 d . . . O2 O 0.2884(3) -0.0230(2) 0.54584(18) 0.0552(5) Uani 1 1 d . . . C3 C 0.4260(3) 0.2868(3) 0.41976(17) 0.0364(4) Uani 1 1 d . . . O3 O 0.5563(2) 0.3335(2) 0.42902(14) 0.0436(4) Uani 1 1 d . . . C11 C 0.1982(2) 0.2497(2) 0.23133(15) 0.0307(3) Uani 1 1 d . . . C12 C 0.1791(3) 0.0859(2) 0.23826(17) 0.0357(4) Uani 1 1 d . . . H12 H 0.2439 0.0072 0.2089 0.043 Uiso 1 1 calc R . . C13 C 0.0467(3) 0.0612(3) 0.29665(19) 0.0402(4) Uani 1 1 d . . . H13 H 0.0099 -0.0362 0.3137 0.048 Uiso 1 1 calc R . . C14 C -0.0198(3) 0.2065(3) 0.32464(19) 0.0396(4) Uani 1 1 d . . . H14 H -0.1096 0.2243 0.3630 0.047 Uiso 1 1 calc R . . C15 C 0.0730(2) 0.3218(3) 0.28446(17) 0.0351(4) Uani 1 1 d . . . H15 H 0.0542 0.4300 0.2919 0.042 Uiso 1 1 calc R . . B1 B 0.3107(2) 0.3343(2) 0.15948(16) 0.0281(3) Uani 1 1 d . . . N21 N 0.21273(19) 0.33921(19) 0.04432(13) 0.0288(3) Uani 1 1 d . . . N22 N 0.2755(2) 0.4154(2) -0.03202(14) 0.0307(3) Uani 1 1 d . . . C23 C 0.1662(3) 0.4018(2) -0.12006(16) 0.0347(4) Uani 1 1 d . . . H23 H 0.1783 0.4442 -0.1856 0.042 Uiso 1 1 calc R . . C24 C 0.0308(3) 0.3162(3) -0.10252(18) 0.0381(4) Uani 1 1 d . . . H24 H -0.0639 0.2895 -0.1518 0.046 Uiso 1 1 calc R . . C25 C 0.0664(2) 0.2796(3) 0.00276(17) 0.0351(4) Uani 1 1 d . . . H25 H -0.0016 0.2216 0.0397 0.042 Uiso 1 1 calc R . . N31 N 0.46441(19) 0.25040(19) 0.13579(13) 0.0287(3) Uani 1 1 d . . . N32 N 0.5485(2) 0.3017(2) 0.05874(14) 0.0321(3) Uani 1 1 d . . . C33 C 0.6677(2) 0.2074(3) 0.04693(17) 0.0356(4) Uani 1 1 d . . . H33 H 0.7439 0.2152 -0.0029 0.043 Uiso 1 1 calc R . . C34 C 0.6655(3) 0.0959(2) 0.1177(2) 0.0373(4) Uani 1 1 d . . . H34 H 0.7371 0.0160 0.1259 0.045 Uiso 1 1 calc R . . C35 C 0.5351(2) 0.1282(2) 0.17312(18) 0.0333(4) Uani 1 1 d . . . H35 H 0.5010 0.0734 0.2283 0.040 Uiso 1 1 calc R . . N41 N 0.3638(2) 0.50747(19) 0.21009(13) 0.0294(3) Uani 1 1 d . . . N42 N 0.4523(2) 0.58975(19) 0.14997(14) 0.0314(3) Uani 1 1 d . . . C43 C 0.4881(3) 0.7306(2) 0.20931(18) 0.0365(4) Uani 1 1 d . . . H43 H 0.5495 0.8114 0.1871 0.044 Uiso 1 1 calc R . . C44 C 0.4221(3) 0.7428(2) 0.30919(18) 0.0381(4) Uani 1 1 d . . . H44 H 0.4287 0.8306 0.3660 0.046 Uiso 1 1 calc R . . C45 C 0.3454(3) 0.5988(2) 0.30663(16) 0.0342(4) Uani 1 1 d . . . H45 H 0.2891 0.5688 0.3631 0.041 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zn1 0.03319(17) 0.03211(17) 0.03308(17) 0.00800(12) 0.00689(12) 0.00187(12) Mn1 0.03647(17) 0.03350(16) 0.03012(15) 0.00837(11) 0.00794(11) 0.00523(11) C1 0.0485(12) 0.0453(11) 0.0369(10) 0.0065(8) 0.0083(9) 0.0124(9) O1 0.0675(13) 0.0670(13) 0.0413(9) 0.0001(9) 0.0114(9) 0.0218(10) C2 0.0461(11) 0.0393(10) 0.0398(10) 0.0149(8) 0.0105(8) 0.0052(8) O2 0.0666(13) 0.0501(10) 0.0556(11) 0.0259(9) 0.0121(9) 0.0056(9) C3 0.0414(10) 0.0380(10) 0.0312(8) 0.0102(7) 0.0037(7) 0.0038(8) O3 0.0428(8) 0.0483(9) 0.0395(8) 0.0104(7) 0.0004(6) -0.0021(7) C11 0.0307(8) 0.0330(8) 0.0295(8) 0.0067(6) 0.0060(6) 0.0026(6) C12 0.0397(10) 0.0341(9) 0.0350(9) 0.0068(7) 0.0106(7) -0.0002(7) C13 0.0401(10) 0.0412(10) 0.0407(10) 0.0082(8) 0.0103(8) -0.0034(8) C14 0.0360(9) 0.0465(11) 0.0388(10) 0.0101(8) 0.0105(8) 0.0023(8) C15 0.0322(8) 0.0409(10) 0.0345(9) 0.0095(7) 0.0077(7) 0.0059(7) B1 0.0294(8) 0.0286(8) 0.0279(8) 0.0068(6) 0.0063(6) 0.0028(6) N21 0.0282(7) 0.0300(7) 0.0289(6) 0.0061(5) 0.0043(5) 0.0017(5) N22 0.0342(8) 0.0301(7) 0.0286(7) 0.0080(5) 0.0025(6) 0.0009(6) C23 0.0391(9) 0.0359(9) 0.0290(8) 0.0071(7) 0.0002(7) 0.0049(7) C24 0.0330(9) 0.0461(11) 0.0338(9) 0.0044(8) 0.0002(7) 0.0022(8) C25 0.0287(8) 0.0413(10) 0.0347(9) 0.0061(7) 0.0027(7) -0.0011(7) N31 0.0290(7) 0.0292(7) 0.0293(6) 0.0070(5) 0.0058(5) 0.0029(5) N32 0.0311(7) 0.0382(8) 0.0301(7) 0.0109(6) 0.0078(6) 0.0066(6) C33 0.0295(8) 0.0424(10) 0.0361(9) 0.0073(7) 0.0060(7) 0.0071(7) C34 0.0321(9) 0.0333(9) 0.0476(11) 0.0092(8) 0.0049(8) 0.0052(7) C35 0.0322(8) 0.0287(8) 0.0405(9) 0.0097(7) 0.0045(7) 0.0034(6) N41 0.0314(7) 0.0294(7) 0.0284(6) 0.0052(5) 0.0057(5) 0.0033(5) N42 0.0318(7) 0.0283(7) 0.0350(8) 0.0046(6) 0.0079(6) 0.0006(5) C43 0.0397(10) 0.0288(8) 0.0402(10) 0.0025(7) 0.0058(8) 0.0004(7) C44 0.0490(11) 0.0305(8) 0.0337(9) 0.0016(7) 0.0039(8) 0.0064(8) C45 0.0416(10) 0.0332(8) 0.0282(8) 0.0044(6) 0.0047(7) 0.0069(7) _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 Zn1 N42 1.9878(17) . ? Zn1 N42 1.9878(17) 2_665 ? Zn1 N22 1.9953(17) 2_665 ? Zn1 N22 1.9953(17) . ? Zn1 N32 2.0021(17) . ? Zn1 N32 2.0021(17) 2_665 ? Mn1 C1 1.800(2) . ? Mn1 C2 1.802(2) . ? Mn1 C3 1.805(2) . ? Mn1 C13 2.145(2) . ? Mn1 C15 2.145(2) . ? Mn1 C12 2.153(2) . ? Mn1 C14 2.154(2) . ? Mn1 C11 2.1604(19) . ? C1 O1 1.146(3) . ? C2 O2 1.148(3) . ? C3 O3 1.153(3) . ? C11 C15 1.430(3) . ? C11 C12 1.440(3) . ? C11 B1 1.605(3) . ? C12 C13 1.431(3) . ? C12 H12 0.9500 . ? C13 C14 1.414(3) . ? C13 H13 0.9500 . ? C14 C15 1.431(3) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? B1 N31 1.557(3) . ? B1 N41 1.567(3) . ? B1 N21 1.567(3) . ? N21 C25 1.344(2) . ? N21 N22 1.371(2) . ? N22 C23 1.332(2) . ? C23 C24 1.403(3) . ? C23 H23 0.9500 . ? C24 C25 1.383(3) . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? N31 C35 1.352(2) . ? N31 N32 1.367(2) . ? N32 C33 1.335(3) . ? C33 C34 1.396(3) . ? C33 H33 0.9500 . ? C34 C35 1.385(3) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? N41 C45 1.356(2) . ? N41 N42 1.368(2) . ? N42 C43 1.332(3) . ? C43 C44 1.402(3) . ? C43 H43 0.9500 . ? C44 C45 1.382(3) . ? C44 H44 0.9500 . ? C45 H45 0.9500 . ? 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 N42 Zn1 N42 180.0 . 2_665 ? N42 Zn1 N22 92.29(7) . 2_665 ? N42 Zn1 N22 87.71(7) 2_665 2_665 ? N42 Zn1 N22 87.72(7) . . ? N42 Zn1 N22 92.29(7) 2_665 . ? N22 Zn1 N22 180.0 2_665 . ? N42 Zn1 N32 88.20(7) . . ? N42 Zn1 N32 91.80(7) 2_665 . ? N22 Zn1 N32 93.33(7) 2_665 . ? N22 Zn1 N32 86.67(7) . . ? N42 Zn1 N32 91.80(7) . 2_665 ? N42 Zn1 N32 88.20(7) 2_665 2_665 ? N22 Zn1 N32 86.67(7) 2_665 2_665 ? N22 Zn1 N32 93.33(7) . 2_665 ? N32 Zn1 N32 180.0 . 2_665 ? C1 Mn1 C2 90.36(11) . . ? C1 Mn1 C3 91.96(11) . . ? C2 Mn1 C3 92.26(11) . . ? C1 Mn1 C13 124.66(11) . . ? C2 Mn1 C13 91.03(11) . . ? C3 Mn1 C13 143.22(9) . . ? C1 Mn1 C15 94.89(10) . . ? C2 Mn1 C15 153.36(10) . . ? C3 Mn1 C15 113.59(9) . . ? C13 Mn1 C15 64.61(9) . . ? C1 Mn1 C12 156.97(10) . . ? C2 Mn1 C12 103.96(10) . . ? C3 Mn1 C12 105.17(9) . . ? C13 Mn1 C12 38.91(8) . . ? C15 Mn1 C12 64.37(8) . . ? C1 Mn1 C14 93.01(10) . . ? C2 Mn1 C14 114.87(10) . . ? C3 Mn1 C14 152.36(9) . . ? C13 Mn1 C14 38.41(9) . . ? C15 Mn1 C14 38.87(8) . . ? C12 Mn1 C14 64.73(9) . . ? C1 Mn1 C11 127.99(10) . . ? C2 Mn1 C11 141.48(9) . . ? C3 Mn1 C11 90.10(8) . . ? C13 Mn1 C11 65.71(8) . . ? C15 Mn1 C11 38.80(7) . . ? C12 Mn1 C11 39.01(8) . . ? C14 Mn1 C11 65.67(8) . . ? O1 C1 Mn1 178.6(3) . . ? O2 C2 Mn1 179.0(2) . . ? O3 C3 Mn1 178.7(2) . . ? C15 C11 C12 105.81(17) . . ? C15 C11 B1 124.64(17) . . ? C12 C11 B1 128.52(17) . . ? C15 C11 Mn1 70.03(11) . . ? C12 C11 Mn1 70.20(11) . . ? B1 C11 Mn1 133.14(13) . . ? C13 C12 C11 108.86(19) . . ? C13 C12 Mn1 70.25(12) . . ? C11 C12 Mn1 70.79(11) . . ? C13 C12 H12 125.6 . . ? C11 C12 H12 125.6 . . ? Mn1 C12 H12 125.0 . . ? C14 C13 C12 108.2(2) . . ? C14 C13 Mn1 71.14(14) . . ? C12 C13 Mn1 70.84(13) . . ? C14 C13 H13 125.9 . . ? C12 C13 H13 125.9 . . ? Mn1 C13 H13 123.7 . . ? C13 C14 C15 107.40(19) . . ? C13 C14 Mn1 70.44(14) . . ? C15 C14 Mn1 70.25(12) . . ? C13 C14 H14 126.3 . . ? C15 C14 H14 126.3 . . ? Mn1 C14 H14 124.6 . . ? C11 C15 C14 109.70(19) . . ? C11 C15 Mn1 71.17(11) . . ? C14 C15 Mn1 70.88(13) . . ? C11 C15 H15 125.2 . . ? C14 C15 H15 125.2 . . ? Mn1 C15 H15 124.4 . . ? N31 B1 N41 106.47(15) . . ? N31 B1 N21 106.64(14) . . ? N41 B1 N21 106.64(15) . . ? N31 B1 C11 115.36(15) . . ? N41 B1 C11 114.04(15) . . ? N21 B1 C11 107.14(15) . . ? C25 N21 N22 109.33(16) . . ? C25 N21 B1 130.53(16) . . ? N22 N21 B1 120.13(15) . . ? C23 N22 N21 106.76(17) . . ? C23 N22 Zn1 134.09(15) . . ? N21 N22 Zn1 118.84(12) . . ? N22 C23 C24 110.56(18) . . ? N22 C23 H23 124.7 . . ? C24 C23 H23 124.7 . . ? C25 C24 C23 104.34(18) . . ? C25 C24 H24 127.8 . . ? C23 C24 H24 127.8 . . ? N21 C25 C24 108.99(19) . . ? N21 C25 H25 125.5 . . ? C24 C25 H25 125.5 . . ? C35 N31 N32 109.29(16) . . ? C35 N31 B1 133.50(16) . . ? N32 N31 B1 117.17(15) . . ? C33 N32 N31 106.68(16) . . ? C33 N32 Zn1 131.55(15) . . ? N31 N32 Zn1 121.28(12) . . ? N32 C33 C34 110.86(18) . . ? N32 C33 H33 124.6 . . ? C34 C33 H33 124.6 . . ? C35 C34 C33 104.41(18) . . ? C35 C34 H34 127.8 . . ? C33 C34 H34 127.8 . . ? N31 C35 C34 108.74(18) . . ? N31 C35 H35 125.6 . . ? C34 C35 H35 125.6 . . ? C45 N41 N42 109.12(16) . . ? C45 N41 B1 133.63(17) . . ? N42 N41 B1 117.22(14) . . ? C43 N42 N41 107.12(17) . . ? C43 N42 Zn1 130.98(15) . . ? N41 N42 Zn1 121.85(12) . . ? N42 C43 C44 110.41(19) . . ? N42 C43 H43 124.8 . . ? C44 C43 H43 124.8 . . ? C45 C44 C43 104.71(18) . . ? C45 C44 H44 127.6 . . ? C43 C44 H44 127.6 . . ? N41 C45 C44 108.64(18) . . ? N41 C45 H45 125.7 . . ? C44 C45 H45 125.7 . . ? 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 C1 O1 -80(10) . . . . ? C3 Mn1 C1 O1 -172(10) . . . . ? C13 Mn1 C1 O1 12(10) . . . . ? C15 Mn1 C1 O1 74(10) . . . . ? C12 Mn1 C1 O1 50(10) . . . . ? C14 Mn1 C1 O1 35(10) . . . . ? C11 Mn1 C1 O1 96(10) . . . . ? C1 Mn1 C2 O2 51(15) . . . . ? C3 Mn1 C2 O2 143(15) . . . . ? C13 Mn1 C2 O2 -73(15) . . . . ? C15 Mn1 C2 O2 -50(16) . . . . ? C12 Mn1 C2 O2 -111(15) . . . . ? C14 Mn1 C2 O2 -42(15) . . . . ? C11 Mn1 C2 O2 -124(15) . . . . ? C1 Mn1 C3 O3 -100(10) . . . . ? C2 Mn1 C3 O3 170(10) . . . . ? C13 Mn1 C3 O3 75(10) . . . . ? C15 Mn1 C3 O3 -3(10) . . . . ? C12 Mn1 C3 O3 65(10) . . . . ? C14 Mn1 C3 O3 1(10) . . . . ? C11 Mn1 C3 O3 28(10) . . . . ? C1 Mn1 C11 C15 -36.98(18) . . . . ? C2 Mn1 C11 C15 136.72(17) . . . . ? C3 Mn1 C11 C15 -129.53(14) . . . . ? C13 Mn1 C11 C15 79.08(14) . . . . ? C12 Mn1 C11 C15 116.03(17) . . . . ? C14 Mn1 C11 C15 36.76(13) . . . . ? C1 Mn1 C11 C12 -153.01(15) . . . . ? C2 Mn1 C11 C12 20.7(2) . . . . ? C3 Mn1 C11 C12 114.44(13) . . . . ? C13 Mn1 C11 C12 -36.95(13) . . . . ? C15 Mn1 C11 C12 -116.03(17) . . . . ? C14 Mn1 C11 C12 -79.27(13) . . . . ? C1 Mn1 C11 B1 82.3(2) . . . . ? C2 Mn1 C11 B1 -104.0(2) . . . . ? C3 Mn1 C11 B1 -10.30(19) . . . . ? C13 Mn1 C11 B1 -161.7(2) . . . . ? C15 Mn1 C11 B1 119.2(2) . . . . ? C12 Mn1 C11 B1 -124.7(2) . . . . ? C14 Mn1 C11 B1 156.0(2) . . . . ? C15 C11 C12 C13 -1.2(2) . . . . ? B1 C11 C12 C13 -169.85(19) . . . . ? Mn1 C11 C12 C13 60.18(16) . . . . ? C15 C11 C12 Mn1 -61.37(14) . . . . ? B1 C11 C12 Mn1 130.0(2) . . . . ? C1 Mn1 C12 C13 -53.1(3) . . . . ? C2 Mn1 C12 C13 73.84(16) . . . . ? C3 Mn1 C12 C13 170.12(14) . . . . ? C15 Mn1 C12 C13 -80.63(15) . . . . ? C14 Mn1 C12 C13 -37.38(14) . . . . ? C11 Mn1 C12 C13 -119.27(19) . . . . ? C1 Mn1 C12 C11 66.1(3) . . . . ? C2 Mn1 C12 C11 -166.89(13) . . . . ? C3 Mn1 C12 C11 -70.61(13) . . . . ? C13 Mn1 C12 C11 119.27(19) . . . . ? C15 Mn1 C12 C11 38.64(11) . . . . ? C14 Mn1 C12 C11 81.89(13) . . . . ? C11 C12 C13 C14 1.2(3) . . . . ? Mn1 C12 C13 C14 61.67(17) . . . . ? C11 C12 C13 Mn1 -60.52(15) . . . . ? C1 Mn1 C13 C14 39.72(18) . . . . ? C2 Mn1 C13 C14 130.86(14) . . . . ? C3 Mn1 C13 C14 -133.98(16) . . . . ? C15 Mn1 C13 C14 -37.96(13) . . . . ? C12 Mn1 C13 C14 -117.92(19) . . . . ? C11 Mn1 C13 C14 -80.88(14) . . . . ? C1 Mn1 C13 C12 157.64(14) . . . . ? C2 Mn1 C13 C12 -111.21(15) . . . . ? C3 Mn1 C13 C12 -16.1(2) . . . . ? C15 Mn1 C13 C12 79.97(14) . . . . ? C14 Mn1 C13 C12 117.92(19) . . . . ? C11 Mn1 C13 C12 37.04(12) . . . . ? C12 C13 C14 C15 -0.6(3) . . . . ? Mn1 C13 C14 C15 60.84(16) . . . . ? C12 C13 C14 Mn1 -61.48(16) . . . . ? C1 Mn1 C14 C13 -148.24(15) . . . . ? C2 Mn1 C14 C13 -56.45(16) . . . . ? C3 Mn1 C14 C13 111.7(2) . . . . ? C15 Mn1 C14 C13 117.70(18) . . . . ? C12 Mn1 C14 C13 37.86(13) . . . . ? C11 Mn1 C14 C13 81.01(13) . . . . ? C1 Mn1 C14 C15 94.06(15) . . . . ? C2 Mn1 C14 C15 -174.15(13) . . . . ? C3 Mn1 C14 C15 -6.0(3) . . . . ? C13 Mn1 C14 C15 -117.70(18) . . . . ? C12 Mn1 C14 C15 -79.84(13) . . . . ? C11 Mn1 C14 C15 -36.69(12) . . . . ? C12 C11 C15 C14 0.8(2) . . . . ? B1 C11 C15 C14 170.03(18) . . . . ? Mn1 C11 C15 C14 -60.68(15) . . . . ? C12 C11 C15 Mn1 61.48(14) . . . . ? B1 C11 C15 Mn1 -129.29(18) . . . . ? C13 C14 C15 C11 -0.1(3) . . . . ? Mn1 C14 C15 C11 60.86(15) . . . . ? C13 C14 C15 Mn1 -60.97(17) . . . . ? C1 Mn1 C15 C11 151.59(14) . . . . ? C2 Mn1 C15 C11 -107.8(2) . . . . ? C3 Mn1 C15 C11 57.30(15) . . . . ? C13 Mn1 C15 C11 -82.17(13) . . . . ? C12 Mn1 C15 C11 -38.85(12) . . . . ? C14 Mn1 C15 C11 -119.68(18) . . . . ? C1 Mn1 C15 C14 -88.73(15) . . . . ? C2 Mn1 C15 C14 11.9(3) . . . . ? C3 Mn1 C15 C14 176.99(14) . . . . ? C13 Mn1 C15 C14 37.51(13) . . . . ? C12 Mn1 C15 C14 80.83(14) . . . . ? C11 Mn1 C15 C14 119.68(18) . . . . ? C15 C11 B1 N31 164.60(18) . . . . ? C12 C11 B1 N31 -28.7(3) . . . . ? Mn1 C11 B1 N31 70.1(2) . . . . ? C15 C11 B1 N41 40.9(3) . . . . ? C12 C11 B1 N41 -152.40(19) . . . . ? Mn1 C11 B1 N41 -53.6(2) . . . . ? C15 C11 B1 N21 -76.9(2) . . . . ? C12 C11 B1 N21 89.8(2) . . . . ? Mn1 C11 B1 N21 -171.37(13) . . . . ? N31 B1 N21 C25 120.2(2) . . . . ? N41 B1 N21 C25 -126.4(2) . . . . ? C11 B1 N21 C25 -3.9(3) . . . . ? N31 B1 N21 N22 -60.6(2) . . . . ? N41 B1 N21 N22 52.9(2) . . . . ? C11 B1 N21 N22 175.34(15) . . . . ? C25 N21 N22 C23 0.1(2) . . . . ? B1 N21 N22 C23 -179.27(16) . . . . ? C25 N21 N22 Zn1 -174.45(14) . . . . ? B1 N21 N22 Zn1 6.2(2) . . . . ? N42 Zn1 N22 C23 140.1(2) . . . . ? N42 Zn1 N22 C23 -39.9(2) 2_665 . . . ? N22 Zn1 N22 C23 28(7) 2_665 . . . ? N32 Zn1 N22 C23 -131.5(2) . . . . ? N32 Zn1 N22 C23 48.5(2) 2_665 . . . ? N42 Zn1 N22 N21 -47.13(14) . . . . ? N42 Zn1 N22 N21 132.87(14) 2_665 . . . ? N22 Zn1 N22 N21 -159(7) 2_665 . . . ? N32 Zn1 N22 N21 41.20(14) . . . . ? N32 Zn1 N22 N21 -138.80(14) 2_665 . . . ? N21 N22 C23 C24 -0.2(2) . . . . ? Zn1 N22 C23 C24 173.19(16) . . . . ? N22 C23 C24 C25 0.2(3) . . . . ? N22 N21 C25 C24 0.0(2) . . . . ? B1 N21 C25 C24 179.28(19) . . . . ? C23 C24 C25 N21 -0.1(2) . . . . ? N41 B1 N31 C35 118.8(2) . . . . ? N21 B1 N31 C35 -127.7(2) . . . . ? C11 B1 N31 C35 -8.8(3) . . . . ? N41 B1 N31 N32 -64.09(19) . . . . ? N21 B1 N31 N32 49.5(2) . . . . ? C11 B1 N31 N32 168.31(16) . . . . ? C35 N31 N32 C33 1.8(2) . . . . ? B1 N31 N32 C33 -176.00(16) . . . . ? C35 N31 N32 Zn1 -171.02(13) . . . . ? B1 N31 N32 Zn1 11.2(2) . . . . ? N42 Zn1 N32 C33 -134.7(2) . . . . ? N42 Zn1 N32 C33 45.3(2) 2_665 . . . ? N22 Zn1 N32 C33 -42.6(2) 2_665 . . . ? N22 Zn1 N32 C33 137.4(2) . . . . ? N32 Zn1 N32 C33 -82(27) 2_665 . . . ? N42 Zn1 N32 N31 36.08(15) . . . . ? N42 Zn1 N32 N31 -143.92(15) 2_665 . . . ? N22 Zn1 N32 N31 128.26(15) 2_665 . . . ? N22 Zn1 N32 N31 -51.74(15) . . . . ? N32 Zn1 N32 N31 89(27) 2_665 . . . ? N31 N32 C33 C34 -1.4(2) . . . . ? Zn1 N32 C33 C34 170.42(16) . . . . ? N32 C33 C34 C35 0.5(3) . . . . ? N32 N31 C35 C34 -1.6(2) . . . . ? B1 N31 C35 C34 175.76(19) . . . . ? C33 C34 C35 N31 0.7(2) . . . . ? N31 B1 N41 C45 -122.2(2) . . . . ? N21 B1 N41 C45 124.2(2) . . . . ? C11 B1 N41 C45 6.1(3) . . . . ? N31 B1 N41 N42 55.4(2) . . . . ? N21 B1 N41 N42 -58.2(2) . . . . ? C11 B1 N41 N42 -176.26(16) . . . . ? C45 N41 N42 C43 0.0(2) . . . . ? B1 N41 N42 C43 -178.12(17) . . . . ? C45 N41 N42 Zn1 -177.72(14) . . . . ? B1 N41 N42 Zn1 4.1(2) . . . . ? N42 Zn1 N42 C43 109(12) 2_665 . . . ? N22 Zn1 N42 C43 45.2(2) 2_665 . . . ? N22 Zn1 N42 C43 -134.8(2) . . . . ? N32 Zn1 N42 C43 138.5(2) . . . . ? N32 Zn1 N42 C43 -41.5(2) 2_665 . . . ? N42 Zn1 N42 N41 -74(12) 2_665 . . . ? N22 Zn1 N42 N41 -137.60(15) 2_665 . . . ? N22 Zn1 N42 N41 42.40(15) . . . . ? N32 Zn1 N42 N41 -44.34(15) . . . . ? N32 Zn1 N42 N41 135.67(15) 2_665 . . . ? N41 N42 C43 C44 -0.4(2) . . . . ? Zn1 N42 C43 C44 177.06(15) . . . . ? N42 C43 C44 C45 0.6(3) . . . . ? N42 N41 C45 C44 0.4(2) . . . . ? B1 N41 C45 C44 178.1(2) . . . . ? C43 C44 C45 N41 -0.6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 32.16 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.563 _refine_diff_density_min -1.965 _refine_diff_density_rms 0.110 #===END