# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_q62a _audit_creation_method SHELXtL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52.80 H48 F9.60 Mn2 N12 O10.40 P0.20 S2.80' _chemical_formula_weight 1405.27 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn -0.5299 2.8052 '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 11.0548(5) _cell_length_b 11.7210(4) _cell_length_c 12.1500(4) _cell_angle_alpha 96.673(2) _cell_angle_beta 105.695(3) _cell_angle_gamma 91.203(3) _cell_volume 1503.09(10) _cell_formula_units_Z 1 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5256 _cell_measurement_theta_min 3.80 _cell_measurement_theta_max 69.20 _exptl_crystal_description 'Rectangular parallelepiped' _exptl_crystal_colour green _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.552 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 716 _exptl_absorpt_coefficient_mu 5.235 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.629 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Bruker Microstar microfocus rotating anode' _diffrn_radiation_monochromator 'Helios multilayer optics' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 13860 _diffrn_reflns_av_R_equivalents 0.0463 _diffrn_reflns_av_sigmaI/netI 0.0697 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.80 _diffrn_reflns_theta_max 69.79 _reflns_number_total 5187 _reflns_number_gt 4319 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1982P)^2^+1.2325P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5187 _refine_ls_number_parameters 529 _refine_ls_number_restraints 68 _refine_ls_R_factor_all 0.0993 _refine_ls_R_factor_gt 0.0885 _refine_ls_wR_factor_ref 0.2624 _refine_ls_wR_factor_gt 0.2502 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.077 _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 Mn Mn 0.03372(7) 0.60551(5) 0.55348(5) 0.0428(2) Uani 1 1 d . . . O1 O -0.1097(3) 0.5138(2) 0.5037(3) 0.0506(8) Uani 1 1 d . . . N1 N -0.0534(4) 0.7457(3) 0.6169(3) 0.0416(8) Uani 1 1 d . . . N2 N 0.1917(4) 0.7136(3) 0.6215(3) 0.0468(9) Uani 1 1 d . . . N3 N 0.0710(4) 0.5776(3) 0.7305(3) 0.0413(8) Uani 1 1 d . . . N4 N -0.0171(4) 0.7012(3) 0.4121(3) 0.0504(9) Uani 1 1 d . . . N5 N -0.1842(4) 0.9735(3) 0.5297(3) 0.0473(9) Uani 1 1 d . . . C1 C 0.0391(5) 0.8478(3) 0.6548(4) 0.0513(12) Uani 1 1 d . . . H1A H 0.0230 0.8992 0.5939 0.062(16) Uiso 1 1 calc R . . H1B H 0.0265 0.8913 0.7253 0.071(18) Uiso 1 1 calc R . . C2 C 0.1720(5) 0.8135(3) 0.6786(4) 0.0460(10) Uani 1 1 d . . . C3 C 0.2703(5) 0.8825(4) 0.7520(4) 0.0527(11) Uani 1 1 d . . . H3 H 0.2547 0.9524 0.7926 0.065(16) Uiso 1 1 calc R . . C4 C 0.3921(6) 0.8484(5) 0.7656(5) 0.0687(15) Uani 1 1 d . . . H4 H 0.4612 0.8940 0.8165 0.056(15) Uiso 1 1 calc R . . C5 C 0.4116(6) 0.7470(5) 0.7041(6) 0.0697(15) Uani 1 1 d . . . H5 H 0.4946 0.7234 0.7102 0.12(3) Uiso 1 1 calc R . . C6 C 0.3088(5) 0.6802(4) 0.6334(4) 0.0569(12) Uani 1 1 d . . . H6 H 0.3219 0.6094 0.5926 0.069(18) Uiso 1 1 calc R . . C7 C -0.0961(5) 0.7088(3) 0.7141(3) 0.0457(10) Uani 1 1 d . . . H7A H -0.1744 0.6593 0.6833 0.039(11) Uiso 1 1 calc R . . H7B H -0.1144 0.7772 0.7616 0.061(16) Uiso 1 1 calc R . . C8 C 0.0034(5) 0.6438(3) 0.7872(3) 0.0438(10) Uani 1 1 d . . . C9 C 0.0243(6) 0.6457(6) 0.9049(4) 0.0690(15) Uani 1 1 d . . . H9 H -0.0238 0.6918 0.9448 0.069(17) Uiso 1 1 calc R . . C10 C 0.1159(6) 0.5797(6) 0.9634(4) 0.0753(17) Uani 1 1 d . . . H10 H 0.1301 0.5784 1.0440 0.11(3) Uiso 1 1 calc R . . C11 C 0.1862(6) 0.5160(5) 0.9047(5) 0.0658(14) Uani 1 1 d . . . H11 H 0.2515 0.4721 0.9443 0.12(3) Uiso 1 1 calc R . . C12 C 0.1610(5) 0.5165(4) 0.7875(4) 0.0499(11) Uani 1 1 d . . . H12 H 0.2092 0.4718 0.7464 0.071(18) Uiso 1 1 calc R . . C13 C -0.1639(4) 0.7659(3) 0.5175(3) 0.0424(10) Uani 1 1 d . . . H13 H -0.2251 0.6982 0.5034 0.034(10) Uiso 1 1 calc R . . C14 C -0.1167(5) 0.7649(3) 0.4113(3) 0.0436(10) Uani 1 1 d . . . C15 C -0.1730(6) 0.8197(4) 0.3171(4) 0.0544(12) Uani 1 1 d . . . H15 H -0.2457 0.8619 0.3158 0.047(13) Uiso 1 1 calc R . . C16 C -0.1217(7) 0.8123(4) 0.2247(4) 0.0651(15) Uani 1 1 d . . . H16 H -0.1596 0.8488 0.1589 0.076(19) Uiso 1 1 calc R . . C17 C -0.0162(7) 0.7521(5) 0.2281(5) 0.0703(15) Uani 1 1 d . . . H17 H 0.0225 0.7496 0.1670 0.08(2) Uiso 1 1 calc R . . C18 C 0.0326(6) 0.6951(4) 0.3222(5) 0.0635(14) Uani 1 1 d . . . H18 H 0.1034 0.6502 0.3235 0.066(17) Uiso 1 1 calc R . . C19 C -0.2316(5) 0.8710(4) 0.5448(4) 0.0469(10) Uani 1 1 d . . . C20 C -0.3329(6) 0.8612(4) 0.5876(5) 0.0649(14) Uani 1 1 d . . . H20 H -0.3647 0.7876 0.5957 0.13(3) Uiso 1 1 calc R . . C21 C -0.3886(7) 0.9590(5) 0.6191(7) 0.0850(19) Uani 1 1 d . . . H21 H -0.4581 0.9540 0.6505 0.10(3) Uiso 1 1 calc R . . C22 C -0.3415(6) 1.0651(5) 0.6041(6) 0.0712(15) Uani 1 1 d . . . H22 H -0.3778 1.1342 0.6250 0.08(2) Uiso 1 1 calc R . . C23 C -0.2407(5) 1.0671(4) 0.5579(4) 0.0528(12) Uani 1 1 d . . . H23 H -0.2097 1.1394 0.5457 0.050(13) Uiso 1 1 calc R . . N1S N 0.4342(11) 0.1165(6) -0.1054(8) 0.144(4) Uani 1 1 d . . . C1S C 0.5015(17) 0.1778(19) -0.0675(11) 0.294(9) Uani 1 1 d . . . C2S C 0.5539(13) 0.3051(10) -0.0004(9) 0.134(4) Uani 1 1 d . . . H2SA H 0.6451 0.3134 0.0113 0.201 Uiso 1 1 calc R . . H2SB H 0.5355 0.3148 0.0745 0.201 Uiso 1 1 calc R . . H2SC H 0.5128 0.3638 -0.0466 0.201 Uiso 1 1 calc R . . S1 S 0.35486(19) 0.50063(17) 0.25520(16) 0.0502(5) Uani 0.618(3) 1 d PD A 1 F11 F 0.4427(6) 0.6527(5) 0.4369(4) 0.0698(15) Uani 0.618(3) 1 d PD A 1 F12 F 0.4755(7) 0.7016(4) 0.2820(5) 0.0764(16) Uani 0.618(3) 1 d PD A 1 F13 F 0.5859(5) 0.5766(5) 0.3673(6) 0.0727(16) Uani 0.618(3) 1 d PD A 1 O11 O 0.3953(7) 0.4734(6) 0.1545(5) 0.0650(16) Uani 0.618(3) 1 d PD A 1 O12 O 0.3712(6) 0.4142(6) 0.3278(6) 0.0608(17) Uani 0.618(3) 1 d PD A 1 O13 O 0.2408(5) 0.5477(6) 0.2334(6) 0.0602(18) Uani 0.618(3) 1 d PD A 1 C1A C 0.4744(8) 0.6136(6) 0.3386(6) 0.0554(19) Uani 0.618(3) 1 d PD A 1 S1' S 0.3564(4) 0.5505(3) 0.3158(4) 0.0677(10) Uani 0.382(3) 1 d PD A 2 F11' F 0.4840(17) 0.4959(13) 0.1703(13) 0.147(6) Uani 0.382(3) 1 d PD A 2 F12' F 0.4557(17) 0.6765(12) 0.1956(15) 0.186(6) Uani 0.382(3) 1 d PD A 2 F13' F 0.5917(11) 0.609(2) 0.3136(13) 0.153(9) Uani 0.382(3) 1 d PD A 2 O11' O 0.3575(16) 0.6518(11) 0.3932(11) 0.103(5) Uani 0.382(3) 1 d PD A 2 O12' O 0.3930(15) 0.4545(10) 0.3733(10) 0.085(4) Uani 0.382(3) 1 d PD A 2 O13' O 0.2348(14) 0.542(3) 0.244(2) 0.24(2) Uani 0.382(3) 1 d PD A 2 C1A' C 0.4787(11) 0.5898(12) 0.2483(11) 0.094(6) Uani 0.382(3) 1 d PD A 2 S2 S -0.0145(9) 0.9787(3) -0.0026(5) 0.1264(18) Uani 0.40 1 d PD . 1 F21 F -0.2321(15) 0.9495(13) -0.0825(13) 0.165(6) Uani 0.40 1 d PD B 1 F22 F -0.2017(15) 1.1127(13) 0.0234(11) 0.139(5) Uani 0.40 1 d PD . 1 F23 F -0.1867(17) 1.1052(15) -0.1424(11) 0.214(9) Uani 0.40 1 d PD . 1 O21 O -0.0860(10) 0.8688(9) -0.0216(10) 0.077(3) Uiso 0.40 1 d PD . 1 O22 O 0.0397(12) 0.9713(13) 0.1135(10) 0.097(4) Uiso 0.40 1 d PD . 1 O23 O 0.0603(13) 0.9429(13) -0.0797(12) 0.104(4) Uiso 0.40 1 d PD . 1 C2A C -0.1596(16) 1.0528(14) -0.0525(15) 0.169(15) Uiso 0.40 1 d PD . 1 P P 0.0000 1.0000 0.0000 0.1264(18) Uani 0.20 2 d SPD . 2 F31 F -0.021(3) 0.8892(16) 0.009(3) 0.152(12) Uiso 0.20 1 d PD . 2 F32 F -0.010(2) 1.0317(19) 0.1109(14) 0.085(5) Uiso 0.20 1 d PD C 2 F33 F -0.1189(15) 1.0211(19) -0.0495(17) 0.086(5) Uiso 0.20 1 d PD . 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn 0.0752(5) 0.0192(3) 0.0343(3) 0.0061(2) 0.0143(3) 0.0011(3) O1 0.075(2) 0.0292(14) 0.0484(15) 0.0144(12) 0.0152(14) 0.0007(13) N1 0.070(2) 0.0185(14) 0.0354(15) 0.0016(12) 0.0138(15) 0.0015(14) N2 0.072(2) 0.0284(16) 0.0414(17) 0.0104(13) 0.0164(16) -0.0025(16) N3 0.076(2) 0.0208(14) 0.0312(14) 0.0036(11) 0.0222(14) 0.0044(14) N4 0.079(2) 0.0277(16) 0.0412(17) -0.0108(14) 0.0164(17) 0.0042(17) N5 0.075(2) 0.0254(15) 0.0397(17) 0.0068(13) 0.0114(16) 0.0000(16) C1 0.081(3) 0.0188(17) 0.047(2) 0.0016(16) 0.007(2) -0.0017(19) C2 0.077(3) 0.0260(18) 0.0384(19) 0.0103(15) 0.0188(18) -0.0009(18) C3 0.075(3) 0.035(2) 0.048(2) 0.0070(18) 0.016(2) -0.002(2) C4 0.079(3) 0.058(3) 0.069(3) -0.001(3) 0.026(3) -0.014(3) C5 0.073(3) 0.059(3) 0.084(4) 0.007(3) 0.035(3) -0.003(3) C6 0.086(3) 0.037(2) 0.060(2) 0.0106(19) 0.039(2) 0.004(2) C7 0.077(3) 0.0286(18) 0.0341(18) 0.0020(15) 0.0195(18) 0.0077(19) C8 0.074(3) 0.0316(19) 0.0276(17) 0.0017(14) 0.0182(17) 0.0061(19) C9 0.095(4) 0.085(4) 0.031(2) 0.005(2) 0.025(2) 0.017(3) C10 0.091(4) 0.104(5) 0.035(2) 0.027(3) 0.015(2) 0.014(4) C11 0.077(3) 0.060(3) 0.061(3) 0.029(2) 0.012(3) 0.006(3) C12 0.075(3) 0.0284(19) 0.051(2) 0.0122(17) 0.021(2) 0.0053(19) C13 0.069(2) 0.0209(16) 0.0341(18) 0.0029(14) 0.0087(17) -0.0001(17) C14 0.074(3) 0.0186(16) 0.0367(18) 0.0009(14) 0.0141(18) -0.0004(17) C15 0.091(3) 0.031(2) 0.044(2) 0.0072(17) 0.022(2) 0.011(2) C16 0.123(4) 0.036(2) 0.044(2) 0.0090(18) 0.033(3) 0.005(3) C17 0.118(4) 0.045(3) 0.058(3) -0.010(2) 0.047(3) -0.013(3) C18 0.080(3) 0.045(2) 0.062(3) -0.022(2) 0.026(2) -0.003(2) C19 0.072(3) 0.0302(19) 0.0378(19) 0.0074(16) 0.0127(19) 0.0012(19) C20 0.082(3) 0.037(2) 0.086(4) 0.015(2) 0.037(3) 0.004(2) C21 0.098(4) 0.049(3) 0.129(5) 0.026(3) 0.061(4) 0.018(3) C22 0.091(4) 0.041(3) 0.092(4) 0.013(3) 0.039(3) 0.021(3) C23 0.082(3) 0.0259(19) 0.049(2) 0.0074(17) 0.015(2) 0.002(2) N1S 0.194(8) 0.075(4) 0.120(6) 0.013(4) -0.025(6) -0.057(5) C1S 0.296(14) 0.410(18) 0.109(7) 0.122(10) -0.072(9) -0.262(14) C2S 0.182(10) 0.122(7) 0.094(6) 0.016(5) 0.035(6) -0.047(7) S1 0.0669(11) 0.0465(10) 0.0389(8) 0.0084(7) 0.0158(7) 0.0070(8) F11 0.109(4) 0.066(3) 0.037(2) 0.000(2) 0.028(2) 0.006(3) F12 0.135(5) 0.035(2) 0.069(3) 0.014(2) 0.040(3) 0.007(3) F13 0.065(3) 0.062(3) 0.083(4) -0.006(3) 0.013(3) 0.000(2) O11 0.095(4) 0.058(3) 0.048(3) 0.001(2) 0.031(3) 0.008(3) O12 0.067(3) 0.057(4) 0.062(4) 0.021(3) 0.019(3) 0.009(3) O13 0.057(4) 0.083(4) 0.044(3) 0.026(3) 0.011(3) 0.007(3) C1A 0.075(5) 0.044(4) 0.049(4) 0.006(3) 0.018(3) 0.014(4) S1' 0.087(2) 0.0541(19) 0.071(2) 0.0182(17) 0.0317(18) 0.0220(17) F11' 0.186(13) 0.167(15) 0.125(10) 0.019(10) 0.105(10) 0.034(13) F12' 0.274(15) 0.164(11) 0.227(12) 0.146(10) 0.192(11) 0.114(11) F13' 0.087(8) 0.28(3) 0.098(10) 0.025(13) 0.026(7) 0.019(12) O11' 0.146(12) 0.099(10) 0.068(8) 0.006(7) 0.034(8) 0.051(10) O12' 0.136(10) 0.077(8) 0.062(7) 0.024(6) 0.052(7) 0.036(8) O13' 0.16(2) 0.46(6) 0.099(18) 0.01(3) 0.029(16) 0.14(3) C1A' 0.078(9) 0.115(15) 0.081(11) -0.030(11) 0.023(8) 0.036(10) S2 0.317(5) 0.021(3) 0.0657(13) -0.0068(19) 0.099(2) 0.019(3) F21 0.221(14) 0.166(12) 0.117(9) -0.027(8) 0.088(10) -0.108(11) F22 0.188(14) 0.145(12) 0.089(8) 0.005(8) 0.053(9) -0.021(11) F23 0.238(17) 0.285(17) 0.085(7) 0.098(9) -0.033(9) -0.149(15) P 0.317(5) 0.021(3) 0.0657(13) -0.0068(19) 0.099(2) 0.019(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn O1 1.812(3) 2_566 ? Mn O1 1.815(3) . ? Mn N2 2.054(4) . ? Mn N1 2.097(4) . ? Mn N4 2.116(4) . ? Mn N3 2.143(3) . ? Mn Mn 2.6483(11) 2_566 ? O1 Mn 1.812(3) 2_566 ? N1 C7 1.488(6) . ? N1 C1 1.502(5) . ? N1 C13 1.512(6) . ? N2 C6 1.335(7) . ? N2 C2 1.343(6) . ? N3 C12 1.324(6) . ? N3 C8 1.347(6) . ? N4 C14 1.342(6) . ? N4 C18 1.345(7) . ? N5 C23 1.329(6) . ? N5 C19 1.352(6) . ? C1 C2 1.492(7) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.379(7) . ? C3 C4 1.384(9) . ? C3 H3 0.9500 . ? C4 C5 1.381(9) . ? C4 H4 0.9500 . ? C5 C6 1.386(8) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C8 1.498(6) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.382(6) . ? C9 C10 1.379(9) . ? C9 H9 0.9500 . ? C10 C11 1.367(9) . ? C10 H10 0.9500 . ? C11 C12 1.376(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C19 1.505(6) . ? C13 C14 1.516(6) . ? C13 H13 1.0000 . ? C14 C15 1.383(6) . ? C15 C16 1.383(7) . ? C15 H15 0.9500 . ? C16 C17 1.369(10) . ? C16 H16 0.9500 . ? C17 C18 1.380(9) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C20 1.365(8) . ? C20 C21 1.376(9) . ? C20 H20 0.9500 . ? C21 C22 1.387(9) . ? C21 H21 0.9500 . ? C22 C23 1.378(9) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? N1S C1S 0.999(15) . ? C1S C2S 1.63(2) . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? S1 O13 1.359(7) . ? S1 O12 1.402(6) . ? S1 O11 1.418(6) . ? S1 C1A 1.848(8) . ? F11 C1A 1.366(9) . ? F12 C1A 1.307(9) . ? F13 C1A 1.286(9) . ? S1' O13' 1.385(14) . ? S1' O12' 1.402(11) . ? S1' O11' 1.425(11) . ? S1' C1A' 1.836(13) . ? F11' C1A' 1.380(15) . ? F12' C1A' 1.258(15) . ? F13' C1A' 1.285(14) . ? S2 S2 0.575(11) 2_575 ? S2 O22 1.389(12) . ? S2 O23 1.442(13) . ? S2 O23 1.477(16) 2_575 ? S2 O21 1.458(11) . ? S2 O22 1.491(14) 2_575 ? S2 C2A 1.830(15) . ? S2 C2A 1.92(2) 2_575 ? S2 O21 2.033(12) 2_575 ? F21 C2A 1.392(17) . ? F22 C2A 1.286(17) . ? F22 O23 1.70(2) 2_575 ? F23 C2A 1.284(16) . ? F23 O22 1.84(2) 2_575 ? O21 S2 2.033(12) 2_575 ? O22 O23 1.517(19) 2_575 ? O22 S2 1.491(14) 2_575 ? O22 F23 1.84(2) 2_575 ? O22 C2A 1.70(2) 2_575 ? O23 S2 1.477(16) 2_575 ? O23 O22 1.517(19) 2_575 ? O23 C2A 1.68(2) 2_575 ? O23 F22 1.70(2) 2_575 ? C2A O22 1.70(2) 2_575 ? C2A O23 1.68(2) 2_575 ? C2A S2 1.92(2) 2_575 ? P F33 1.330(16) 2_575 ? P F33 1.330(16) . ? P F31 1.335(19) . ? P F31 1.335(19) 2_575 ? P F32 1.390(16) . ? P F32 1.390(16) 2_575 ? F31 F33 1.77(3) 2_575 ? F33 F31 1.77(3) 2_575 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mn O1 86.21(17) 2_566 . ? O1 Mn N2 97.30(16) 2_566 . ? O1 Mn N2 175.38(15) . . ? O1 Mn N1 178.74(14) 2_566 . ? O1 Mn N1 94.31(15) . . ? N2 Mn N1 82.25(15) . . ? O1 Mn N4 101.84(14) 2_566 . ? O1 Mn N4 93.23(15) . . ? N2 Mn N4 89.00(15) . . ? N1 Mn N4 76.98(14) . . ? O1 Mn N3 101.29(14) 2_566 . ? O1 Mn N3 95.44(14) . . ? N2 Mn N3 80.96(14) . . ? N1 Mn N3 79.82(13) . . ? N4 Mn N3 155.76(13) . . ? O1 Mn Mn 43.14(11) 2_566 2_566 ? O1 Mn Mn 43.07(11) . 2_566 ? N2 Mn Mn 140.35(12) . 2_566 ? N1 Mn Mn 137.36(11) . 2_566 ? N4 Mn Mn 100.31(9) . 2_566 ? N3 Mn Mn 101.47(9) . 2_566 ? Mn O1 Mn 93.79(17) 2_566 . ? C7 N1 C1 112.2(3) . . ? C7 N1 C13 111.3(4) . . ? C1 N1 C13 112.1(3) . . ? C7 N1 Mn 106.4(2) . . ? C1 N1 Mn 109.2(3) . . ? C13 N1 Mn 105.2(2) . . ? C6 N2 C2 120.0(4) . . ? C6 N2 Mn 123.7(3) . . ? C2 N2 Mn 114.5(3) . . ? C12 N3 C8 120.3(4) . . ? C12 N3 Mn 126.7(3) . . ? C8 N3 Mn 112.4(3) . . ? C14 N4 C18 119.5(4) . . ? C14 N4 Mn 113.7(3) . . ? C18 N4 Mn 126.5(4) . . ? C23 N5 C19 117.4(4) . . ? C2 C1 N1 112.2(3) . . ? C2 C1 H1A 109.2 . . ? N1 C1 H1A 109.2 . . ? C2 C1 H1B 109.2 . . ? N1 C1 H1B 109.2 . . ? H1A C1 H1B 107.9 . . ? N2 C2 C3 121.5(5) . . ? N2 C2 C1 116.5(4) . . ? C3 C2 C1 122.0(4) . . ? C2 C3 C4 119.0(5) . . ? C2 C3 H3 120.5 . . ? C4 C3 H3 120.5 . . ? C5 C4 C3 119.0(5) . . ? C5 C4 H4 120.5 . . ? C3 C4 H4 120.5 . . ? C4 C5 C6 119.3(6) . . ? C4 C5 H5 120.4 . . ? C6 C5 H5 120.4 . . ? N2 C6 C5 121.1(5) . . ? N2 C6 H6 119.4 . . ? C5 C6 H6 119.4 . . ? N1 C7 C8 110.3(4) . . ? N1 C7 H7A 109.6 . . ? C8 C7 H7A 109.6 . . ? N1 C7 H7B 109.6 . . ? C8 C7 H7B 109.6 . . ? H7A C7 H7B 108.1 . . ? N3 C8 C9 120.4(4) . . ? N3 C8 C7 115.7(3) . . ? C9 C8 C7 123.9(4) . . ? C8 C9 C10 119.1(5) . . ? C8 C9 H9 120.4 . . ? C10 C9 H9 120.4 . . ? C11 C10 C9 119.5(5) . . ? C11 C10 H10 120.3 . . ? C9 C10 H10 120.3 . . ? C10 C11 C12 119.1(5) . . ? C10 C11 H11 120.5 . . ? C12 C11 H11 120.5 . . ? N3 C12 C11 121.6(5) . . ? N3 C12 H12 119.2 . . ? C11 C12 H12 119.2 . . ? C19 C13 N1 112.4(3) . . ? C19 C13 C14 115.1(3) . . ? N1 C13 C14 107.6(4) . . ? C19 C13 H13 107.1 . . ? N1 C13 H13 107.1 . . ? C14 C13 H13 107.1 . . ? N4 C14 C15 121.0(4) . . ? N4 C14 C13 114.7(4) . . ? C15 C14 C13 124.2(4) . . ? C14 C15 C16 119.0(5) . . ? C14 C15 H15 120.5 . . ? C16 C15 H15 120.5 . . ? C17 C16 C15 119.9(5) . . ? C17 C16 H16 120.1 . . ? C15 C16 H16 120.1 . . ? C16 C17 C18 118.5(5) . . ? C16 C17 H17 120.7 . . ? C18 C17 H17 120.7 . . ? N4 C18 C17 122.0(5) . . ? N4 C18 H18 119.0 . . ? C17 C18 H18 119.0 . . ? N5 C19 C20 122.6(4) . . ? N5 C19 C13 117.2(4) . . ? C20 C19 C13 120.1(4) . . ? C19 C20 C21 119.3(5) . . ? C19 C20 H20 120.3 . . ? C21 C20 H20 120.3 . . ? C20 C21 C22 118.9(6) . . ? C20 C21 H21 120.5 . . ? C22 C21 H21 120.5 . . ? C23 C22 C21 118.0(5) . . ? C23 C22 H22 121.0 . . ? C21 C22 H22 121.0 . . ? N5 C23 C22 123.7(4) . . ? N5 C23 H23 118.2 . . ? C22 C23 H23 118.2 . . ? N1S C1S C2S 154(3) . . ? C1S C2S H2SA 109.5 . . ? C1S C2S H2SB 109.5 . . ? H2SA C2S H2SB 109.5 . . ? C1S C2S H2SC 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? O13 S1 O12 115.6(4) . . ? O13 S1 O11 112.8(4) . . ? O12 S1 O11 114.5(4) . . ? O13 S1 C1A 107.8(4) . . ? O12 S1 C1A 102.6(4) . . ? O11 S1 C1A 101.8(4) . . ? F12 C1A F13 108.9(8) . . ? F12 C1A F11 107.0(6) . . ? F13 C1A F11 108.3(7) . . ? F12 C1A S1 111.5(5) . . ? F13 C1A S1 112.8(5) . . ? F11 C1A S1 108.1(6) . . ? O13' S1' O12' 115.1(16) . . ? O13' S1' O11' 103.1(14) . . ? O12' S1' O11' 112.4(8) . . ? O13' S1' C1A' 115.0(12) . . ? O12' S1' C1A' 108.8(8) . . ? O11' S1' C1A' 101.5(8) . . ? F12' C1A' F13' 105.4(17) . . ? F12' C1A' F11' 108.8(14) . . ? F13' C1A' F11' 105.1(14) . . ? F12' C1A' S1' 113.9(10) . . ? F13' C1A' S1' 117.5(12) . . ? F11' C1A' S1' 105.6(10) . . ? S2 S2 O22 88.6(14) 2_575 . ? S2 S2 O23 82.1(18) 2_575 . ? O22 S2 O23 116.3(10) . . ? S2 S2 O23 75.2(15) 2_575 2_575 ? O22 S2 O23 63.8(8) . 2_575 ? O23 S2 O23 157.3(5) . 2_575 ? S2 S2 O21 177.0(18) 2_575 . ? O22 S2 O21 93.5(8) . . ? O23 S2 O21 95.0(8) . . ? O23 S2 O21 107.7(9) 2_575 . ? S2 S2 O22 68.7(13) 2_575 2_575 ? O22 S2 O22 157.3(5) . 2_575 ? O23 S2 O22 62.3(8) . 2_575 ? O23 S2 O22 108.2(8) 2_575 2_575 ? O21 S2 O22 109.2(8) . 2_575 ? S2 S2 C2A 89.9(17) 2_575 . ? O22 S2 C2A 121.9(9) . . ? O23 S2 C2A 121.0(9) . . ? O23 S2 C2A 59.8(8) 2_575 . ? O21 S2 C2A 90.8(8) . . ? O22 S2 C2A 60.5(8) 2_575 . ? S2 S2 C2A 72.6(17) 2_575 2_575 ? O22 S2 C2A 59.3(8) . 2_575 ? O23 S2 C2A 57.8(9) . 2_575 ? O23 S2 C2A 113.8(8) 2_575 2_575 ? O21 S2 C2A 106.7(7) . 2_575 ? O22 S2 C2A 111.2(9) 2_575 2_575 ? C2A S2 C2A 162.5(3) . 2_575 ? S2 S2 O21 2.2(13) 2_575 2_575 ? O22 S2 O21 87.1(7) . 2_575 ? O23 S2 O21 84.2(8) . 2_575 ? O23 S2 O21 73.1(7) 2_575 2_575 ? O21 S2 O21 179.1(5) . 2_575 ? O22 S2 O21 70.2(6) 2_575 2_575 ? C2A S2 O21 89.4(7) . 2_575 ? C2A S2 O21 73.1(6) 2_575 2_575 ? C2A F22 O23 66.5(11) . 2_575 ? C2A F23 O22 62.8(11) . 2_575 ? S2 O21 S2 0.9(5) . 2_575 ? S2 O22 O23 60.9(8) . 2_575 ? S2 O22 S2 22.7(5) . 2_575 ? O23 O22 S2 57.3(7) 2_575 2_575 ? S2 O22 F23 113.9(10) . 2_575 ? O23 O22 F23 164.9(12) 2_575 2_575 ? S2 O22 F23 111.9(10) 2_575 2_575 ? S2 O22 C2A 76.1(9) . 2_575 ? O23 O22 C2A 125.1(11) 2_575 2_575 ? S2 O22 C2A 69.7(8) 2_575 2_575 ? F23 O22 C2A 42.3(7) 2_575 2_575 ? S2 O23 S2 22.7(5) . 2_575 ? S2 O23 O22 60.4(8) . 2_575 ? S2 O23 O22 55.3(7) 2_575 2_575 ? S2 O23 C2A 75.5(10) . 2_575 ? S2 O23 C2A 70.6(8) 2_575 2_575 ? O22 O23 C2A 124.1(12) 2_575 2_575 ? S2 O23 F22 118.0(11) . 2_575 ? S2 O23 F22 115.2(10) 2_575 2_575 ? O22 O23 F22 161.1(13) 2_575 2_575 ? C2A O23 F22 44.7(7) 2_575 2_575 ? F22 C2A F23 106.3(15) . . ? F22 C2A F21 106.2(16) . . ? F23 C2A F21 106.1(15) . . ? F22 C2A O22 148.0(16) . 2_575 ? F23 C2A O22 74.9(13) . 2_575 ? F21 C2A O22 103.9(13) . 2_575 ? F22 C2A O23 68.7(11) . 2_575 ? F23 C2A O23 143.0(16) . 2_575 ? F21 C2A O23 110.4(13) . 2_575 ? O22 C2A O23 90.9(10) 2_575 2_575 ? F22 C2A S2 118.1(13) . . ? F23 C2A S2 124.6(15) . . ? F21 C2A S2 92.1(11) . . ? O22 C2A S2 49.8(6) 2_575 . ? O23 C2A S2 49.6(7) 2_575 . ? F22 C2A S2 113.4(13) . 2_575 ? F23 C2A S2 114.8(15) . 2_575 ? F21 C2A S2 109.4(11) . 2_575 ? O22 C2A S2 44.7(6) 2_575 2_575 ? O23 C2A S2 46.7(6) 2_575 2_575 ? S2 C2A S2 17.5(3) . 2_575 ? F33 P F33 180.000(3) 2_575 . ? F33 P F31 83.1(16) 2_575 . ? F33 P F31 96.9(16) . . ? F33 P F31 96.9(16) 2_575 2_575 ? F33 P F31 83.1(16) . 2_575 ? F31 P F31 180.000(6) . 2_575 ? F33 P F32 86.5(12) 2_575 . ? F33 P F32 93.5(12) . . ? F31 P F32 90.9(16) . . ? F31 P F32 89.1(16) 2_575 . ? F33 P F32 93.5(12) 2_575 2_575 ? F33 P F32 86.5(12) . 2_575 ? F31 P F32 89.1(16) . 2_575 ? F31 P F32 90.9(16) 2_575 2_575 ? F32 P F32 180.0(4) . 2_575 ? P F31 F33 48.4(10) . 2_575 ? P F33 F31 48.6(9) . 2_575 ? 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 O1 Mn O1 Mn 0.0 2_566 . . 2_566 ? N2 Mn O1 Mn -139.5(17) . . . 2_566 ? N1 Mn O1 Mn 178.85(13) . . . 2_566 ? N4 Mn O1 Mn 101.67(15) . . . 2_566 ? N3 Mn O1 Mn -101.00(14) . . . 2_566 ? O1 Mn N1 C7 179(100) 2_566 . . . ? O1 Mn N1 C7 65.4(3) . . . . ? N2 Mn N1 C7 -111.5(3) . . . . ? N4 Mn N1 C7 157.7(3) . . . . ? N3 Mn N1 C7 -29.4(3) . . . . ? Mn Mn N1 C7 66.5(3) 2_566 . . . ? O1 Mn N1 C1 -59(7) 2_566 . . . ? O1 Mn N1 C1 -173.3(3) . . . . ? N2 Mn N1 C1 9.7(3) . . . . ? N4 Mn N1 C1 -81.0(3) . . . . ? N3 Mn N1 C1 91.9(3) . . . . ? Mn Mn N1 C1 -172.2(2) 2_566 . . . ? O1 Mn N1 C13 61(7) 2_566 . . . ? O1 Mn N1 C13 -52.8(3) . . . . ? N2 Mn N1 C13 130.3(3) . . . . ? N4 Mn N1 C13 39.5(3) . . . . ? N3 Mn N1 C13 -147.6(3) . . . . ? Mn Mn N1 C13 -51.7(3) 2_566 . . . ? O1 Mn N2 C6 -12.0(4) 2_566 . . . ? O1 Mn N2 C6 127.2(17) . . . . ? N1 Mn N2 C6 169.2(4) . . . . ? N4 Mn N2 C6 -113.8(4) . . . . ? N3 Mn N2 C6 88.3(4) . . . . ? Mn Mn N2 C6 -8.8(5) 2_566 . . . ? O1 Mn N2 C2 -176.9(3) 2_566 . . . ? O1 Mn N2 C2 -37.6(18) . . . . ? N1 Mn N2 C2 4.3(3) . . . . ? N4 Mn N2 C2 81.3(3) . . . . ? N3 Mn N2 C2 -76.5(3) . . . . ? Mn Mn N2 C2 -173.6(2) 2_566 . . . ? O1 Mn N3 C12 20.9(4) 2_566 . . . ? O1 Mn N3 C12 108.1(4) . . . . ? N2 Mn N3 C12 -74.8(4) . . . . ? N1 Mn N3 C12 -158.5(4) . . . . ? N4 Mn N3 C12 -141.5(4) . . . . ? Mn Mn N3 C12 64.9(4) 2_566 . . . ? O1 Mn N3 C8 -168.4(3) 2_566 . . . ? O1 Mn N3 C8 -81.2(3) . . . . ? N2 Mn N3 C8 95.9(3) . . . . ? N1 Mn N3 C8 12.2(3) . . . . ? N4 Mn N3 C8 29.3(6) . . . . ? Mn Mn N3 C8 -124.3(3) 2_566 . . . ? O1 Mn N4 C14 153.7(3) 2_566 . . . ? O1 Mn N4 C14 66.9(3) . . . . ? N2 Mn N4 C14 -109.0(3) . . . . ? N1 Mn N4 C14 -26.8(3) . . . . ? N3 Mn N4 C14 -44.0(6) . . . . ? Mn Mn N4 C14 109.7(3) 2_566 . . . ? O1 Mn N4 C18 -19.9(4) 2_566 . . . ? O1 Mn N4 C18 -106.7(4) . . . . ? N2 Mn N4 C18 77.4(4) . . . . ? N1 Mn N4 C18 159.6(4) . . . . ? N3 Mn N4 C18 142.4(4) . . . . ? Mn Mn N4 C18 -63.9(4) 2_566 . . . ? C7 N1 C1 C2 96.4(4) . . . . ? C13 N1 C1 C2 -137.4(4) . . . . ? Mn N1 C1 C2 -21.2(4) . . . . ? C6 N2 C2 C3 -1.4(6) . . . . ? Mn N2 C2 C3 164.1(4) . . . . ? C6 N2 C2 C1 176.3(4) . . . . ? Mn N2 C2 C1 -18.2(5) . . . . ? N1 C1 C2 N2 26.7(5) . . . . ? N1 C1 C2 C3 -155.6(4) . . . . ? N2 C2 C3 C4 0.9(7) . . . . ? C1 C2 C3 C4 -176.6(5) . . . . ? C2 C3 C4 C5 0.9(8) . . . . ? C3 C4 C5 C6 -2.1(9) . . . . ? C2 N2 C6 C5 0.1(7) . . . . ? Mn N2 C6 C5 -164.0(4) . . . . ? C4 C5 C6 N2 1.7(9) . . . . ? C1 N1 C7 C8 -76.9(4) . . . . ? C13 N1 C7 C8 156.5(3) . . . . ? Mn N1 C7 C8 42.4(4) . . . . ? C12 N3 C8 C9 -2.2(7) . . . . ? Mn N3 C8 C9 -173.6(4) . . . . ? C12 N3 C8 C7 -179.8(4) . . . . ? Mn N3 C8 C7 8.8(5) . . . . ? N1 C7 C8 N3 -35.0(5) . . . . ? N1 C7 C8 C9 147.5(5) . . . . ? N3 C8 C9 C10 0.6(9) . . . . ? C7 C8 C9 C10 177.9(5) . . . . ? C8 C9 C10 C11 1.6(10) . . . . ? C9 C10 C11 C12 -2.1(10) . . . . ? C8 N3 C12 C11 1.7(7) . . . . ? Mn N3 C12 C11 171.8(4) . . . . ? C10 C11 C12 N3 0.5(8) . . . . ? C7 N1 C13 C19 70.1(4) . . . . ? C1 N1 C13 C19 -56.5(5) . . . . ? Mn N1 C13 C19 -175.1(3) . . . . ? C7 N1 C13 C14 -162.1(3) . . . . ? C1 N1 C13 C14 71.3(4) . . . . ? Mn N1 C13 C14 -47.3(3) . . . . ? C18 N4 C14 C15 3.2(6) . . . . ? Mn N4 C14 C15 -170.8(3) . . . . ? C18 N4 C14 C13 -179.6(4) . . . . ? Mn N4 C14 C13 6.3(4) . . . . ? C19 C13 C14 N4 153.9(4) . . . . ? N1 C13 C14 N4 27.7(4) . . . . ? C19 C13 C14 C15 -29.1(6) . . . . ? N1 C13 C14 C15 -155.3(4) . . . . ? N4 C14 C15 C16 -2.8(7) . . . . ? C13 C14 C15 C16 -179.6(4) . . . . ? C14 C15 C16 C17 -0.6(8) . . . . ? C15 C16 C17 C18 3.3(8) . . . . ? C14 N4 C18 C17 -0.4(7) . . . . ? Mn N4 C18 C17 172.9(4) . . . . ? C16 C17 C18 N4 -2.9(8) . . . . ? C23 N5 C19 C20 -0.3(7) . . . . ? C23 N5 C19 C13 -177.4(4) . . . . ? N1 C13 C19 N5 83.9(5) . . . . ? C14 C13 C19 N5 -39.8(5) . . . . ? N1 C13 C19 C20 -93.3(5) . . . . ? C14 C13 C19 C20 143.0(5) . . . . ? N5 C19 C20 C21 -1.2(9) . . . . ? C13 C19 C20 C21 175.8(6) . . . . ? C19 C20 C21 C22 1.3(11) . . . . ? C20 C21 C22 C23 0.1(11) . . . . ? C19 N5 C23 C22 1.7(7) . . . . ? C21 C22 C23 N5 -1.7(9) . . . . ? O13 S1 C1A F12 -59.3(7) . . . . ? O12 S1 C1A F12 178.2(6) . . . . ? O11 S1 C1A F12 59.6(7) . . . . ? O13 S1 C1A F13 177.8(6) . . . . ? O12 S1 C1A F13 55.3(7) . . . . ? O11 S1 C1A F13 -63.4(7) . . . . ? O13 S1 C1A F11 58.0(6) . . . . ? O12 S1 C1A F11 -64.5(6) . . . . ? O11 S1 C1A F11 176.9(5) . . . . ? O13' S1' C1A' F12' 50(2) . . . . ? O12' S1' C1A' F12' -179.0(13) . . . . ? O11' S1' C1A' F12' -60.3(14) . . . . ? O13' S1' C1A' F13' 174(2) . . . . ? O12' S1' C1A' F13' -55.1(17) . . . . ? O11' S1' C1A' F13' 63.5(16) . . . . ? O13' S1' C1A' F11' -69.1(19) . . . . ? O12' S1' C1A' F11' 61.7(13) . . . . ? O11' S1' C1A' F11' -179.6(12) . . . . ? O22 S2 O21 S2 -135(38) . . . 2_575 ? O23 S2 O21 S2 -18(38) . . . 2_575 ? O23 S2 O21 S2 162(38) 2_575 . . 2_575 ? O22 S2 O21 S2 44(38) 2_575 . . 2_575 ? C2A S2 O21 S2 103(38) . . . 2_575 ? C2A S2 O21 S2 -76(38) 2_575 . . 2_575 ? O21 S2 O21 S2 0(3) 2_575 . . 2_575 ? S2 S2 O22 O23 74.1(17) 2_575 . . 2_575 ? O23 S2 O22 O23 154.7(5) . . . 2_575 ? O21 S2 O22 O23 -108.0(10) . . . 2_575 ? O22 S2 O22 O23 74.1(17) 2_575 . . 2_575 ? C2A S2 O22 O23 -14.9(11) . . . 2_575 ? C2A S2 O22 O23 144.7(11) 2_575 . . 2_575 ? O21 S2 O22 O23 72.6(7) 2_575 . . 2_575 ? O23 S2 O22 S2 81(2) . . . 2_575 ? O23 S2 O22 S2 -74.1(17) 2_575 . . 2_575 ? O21 S2 O22 S2 178(2) . . . 2_575 ? O22 S2 O22 S2 0.000(8) 2_575 . . 2_575 ? C2A S2 O22 S2 -89.0(17) . . . 2_575 ? C2A S2 O22 S2 70.5(18) 2_575 . . 2_575 ? O21 S2 O22 S2 -1.5(15) 2_575 . . 2_575 ? S2 S2 O22 F23 -90.0(19) 2_575 . . 2_575 ? O23 S2 O22 F23 -9.4(14) . . . 2_575 ? O23 S2 O22 F23 -164.1(13) 2_575 . . 2_575 ? O21 S2 O22 F23 87.9(11) . . . 2_575 ? O22 S2 O22 F23 -90.0(19) 2_575 . . 2_575 ? C2A S2 O22 F23 -179.0(9) . . . 2_575 ? C2A S2 O22 F23 -19.4(9) 2_575 . . 2_575 ? O21 S2 O22 F23 -91.5(10) 2_575 . . 2_575 ? S2 S2 O22 C2A -70.5(18) 2_575 . . 2_575 ? O23 S2 O22 C2A 10.0(11) . . . 2_575 ? O23 S2 O22 C2A -144.7(11) 2_575 . . 2_575 ? O21 S2 O22 C2A 107.3(9) . . . 2_575 ? O22 S2 O22 C2A -70.5(18) 2_575 . . 2_575 ? C2A S2 O22 C2A -159.6(4) . . . 2_575 ? O21 S2 O22 C2A -72.1(8) 2_575 . . 2_575 ? O22 S2 O23 S2 -84.5(17) . . . 2_575 ? O23 S2 O23 S2 0.000(5) 2_575 . . 2_575 ? O21 S2 O23 S2 179.1(17) . . . 2_575 ? O22 S2 O23 S2 70.0(14) 2_575 . . 2_575 ? C2A S2 O23 S2 85.1(15) . . . 2_575 ? C2A S2 O23 S2 -74.4(15) 2_575 . . 2_575 ? O21 S2 O23 S2 -0.7(12) 2_575 . . 2_575 ? S2 S2 O23 O22 -70.0(14) 2_575 . . 2_575 ? O22 S2 O23 O22 -154.5(5) . . . 2_575 ? O23 S2 O23 O22 -70.0(14) 2_575 . . 2_575 ? O21 S2 O23 O22 109.1(9) . . . 2_575 ? C2A S2 O23 O22 15.1(11) . . . 2_575 ? C2A S2 O23 O22 -144.4(11) 2_575 . . 2_575 ? O21 S2 O23 O22 -70.7(7) 2_575 . . 2_575 ? S2 S2 O23 C2A 74.4(15) 2_575 . . 2_575 ? O22 S2 O23 C2A -10.2(12) . . . 2_575 ? O23 S2 O23 C2A 74.4(15) 2_575 . . 2_575 ? O21 S2 O23 C2A -106.6(9) . . . 2_575 ? O22 S2 O23 C2A 144.4(11) 2_575 . . 2_575 ? C2A S2 O23 C2A 159.5(4) . . . 2_575 ? O21 S2 O23 C2A 73.7(8) 2_575 . . 2_575 ? S2 S2 O23 F22 88.5(17) 2_575 . . 2_575 ? O22 S2 O23 F22 4.0(15) . . . 2_575 ? O23 S2 O23 F22 88.5(17) 2_575 . . 2_575 ? O21 S2 O23 F22 -92.4(12) . . . 2_575 ? O22 S2 O23 F22 158.5(15) 2_575 . . 2_575 ? C2A S2 O23 F22 173.7(10) . . . 2_575 ? C2A S2 O23 F22 14.2(10) 2_575 . . 2_575 ? O21 S2 O23 F22 87.9(12) 2_575 . . 2_575 ? O23 F22 C2A F23 -141.2(16) 2_575 . . . ? O23 F22 C2A F21 106.1(14) 2_575 . . . ? O23 F22 C2A O22 -54(3) 2_575 . . 2_575 ? O23 F22 C2A S2 4.6(11) 2_575 . . . ? O23 F22 C2A S2 -14.1(10) 2_575 . . 2_575 ? O22 F23 C2A F22 146.7(17) 2_575 . . . ? O22 F23 C2A F21 -100.4(14) 2_575 . . . ? O22 F23 C2A O23 71(2) 2_575 . . 2_575 ? O22 F23 C2A S2 3.8(11) 2_575 . . . ? O22 F23 C2A S2 20.5(9) 2_575 . . 2_575 ? S2 S2 C2A F22 -78(2) 2_575 . . . ? O22 S2 C2A F22 9.9(19) . . . . ? O23 S2 C2A F22 -159.2(14) . . . . ? O23 S2 C2A F22 -5.6(14) 2_575 . . . ? O21 S2 C2A F22 104.5(15) . . . . ? O22 S2 C2A F22 -143.8(18) 2_575 . . . ? C2A S2 C2A F22 -78(2) 2_575 . . . ? O21 S2 C2A F22 -76.4(15) 2_575 . . . ? S2 S2 C2A F23 61(2) 2_575 . . . ? O22 S2 C2A F23 148.9(15) . . . . ? O23 S2 C2A F23 -20(2) . . . . ? O23 S2 C2A F23 133.4(19) 2_575 . . . ? O21 S2 C2A F23 -116.5(16) . . . . ? O22 S2 C2A F23 -4.8(15) 2_575 . . . ? C2A S2 C2A F23 61(2) 2_575 . . . ? O21 S2 C2A F23 62.7(16) 2_575 . . . ? S2 S2 C2A F21 171.9(16) 2_575 . . . ? O22 S2 C2A F21 -99.8(12) . . . . ? O23 S2 C2A F21 91.1(13) . . . . ? O23 S2 C2A F21 -115.3(13) 2_575 . . . ? O21 S2 C2A F21 -5.2(11) . . . . ? O22 S2 C2A F21 106.5(12) 2_575 . . . ? C2A S2 C2A F21 171.9(16) 2_575 . . . ? O21 S2 C2A F21 174.0(10) 2_575 . . . ? S2 S2 C2A O22 65.4(15) 2_575 . . 2_575 ? O22 S2 C2A O22 153.7(6) . . . 2_575 ? O23 S2 C2A O22 -15.4(11) . . . 2_575 ? O23 S2 C2A O22 138.2(11) 2_575 . . 2_575 ? O21 S2 C2A O22 -111.7(9) . . . 2_575 ? C2A S2 C2A O22 65.4(15) 2_575 . . 2_575 ? O21 S2 C2A O22 67.5(8) 2_575 . . 2_575 ? S2 S2 C2A O23 -72.8(14) 2_575 . . 2_575 ? O22 S2 C2A O23 15.5(12) . . . 2_575 ? O23 S2 C2A O23 -153.6(6) . . . 2_575 ? O21 S2 C2A O23 110.1(10) . . . 2_575 ? O22 S2 C2A O23 -138.2(11) 2_575 . . 2_575 ? C2A S2 C2A O23 -72.8(14) 2_575 . . 2_575 ? O21 S2 C2A O23 -70.7(8) 2_575 . . 2_575 ? O22 S2 C2A S2 88.3(15) . . . 2_575 ? O23 S2 C2A S2 -80.8(16) . . . 2_575 ? O23 S2 C2A S2 72.8(14) 2_575 . . 2_575 ? O21 S2 C2A S2 -177.1(17) . . . 2_575 ? O22 S2 C2A S2 -65.4(15) 2_575 . . 2_575 ? C2A S2 C2A S2 0.000(3) 2_575 . . 2_575 ? O21 S2 C2A S2 2.1(12) 2_575 . . 2_575 ? F33 P F31 F33 180.000(4) . . . 2_575 ? F31 P F31 F33 24(100) 2_575 . . 2_575 ? F32 P F31 F33 -86.3(12) . . . 2_575 ? F32 P F31 F33 93.7(12) 2_575 . . 2_575 ? F33 P F33 F31 0(100) 2_575 . . 2_575 ? F31 P F33 F31 180.000(3) . . . 2_575 ? F32 P F33 F31 88.6(16) . . . 2_575 ? F32 P F33 F31 -91.4(16) 2_575 . . 2_575 ? _diffrn_measured_fraction_theta_max 0.913 _diffrn_reflns_theta_full 66.00 _diffrn_measured_fraction_theta_full 0.946 _refine_diff_density_max 0.918 _refine_diff_density_min -0.676 _refine_diff_density_rms 0.119 _database_code_depnum_ccdc_archive 'CCDC 936496' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_q91a _audit_creation_method SHELXTL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H42 F18 Mn2 N10 O2.50 P3' _chemical_formula_weight 1319.69 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 25.7399(6) _cell_length_b 12.5771(3) _cell_length_c 17.9093(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.4270(10) _cell_angle_gamma 90.00 _cell_volume 5588.9(2) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9940 _cell_measurement_theta_min 3.56 _cell_measurement_theta_max 68.83 _exptl_crystal_description Irregular _exptl_crystal_colour green _exptl_crystal_size_max 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.568 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2660 _exptl_absorpt_coefficient_mu 5.472 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.745 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'Bruker MicroStar microfocus rotating anode' _diffrn_radiation_monochromator 'Helios multilayer optics' _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.00 _diffrn_reflns_number 47713 _diffrn_reflns_av_R_equivalents 0.0441 _diffrn_reflns_av_sigmaI/netI 0.0338 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 3.56 _diffrn_reflns_theta_max 69.22 _reflns_number_total 9913 _reflns_number_gt 7847 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1375P)^2^+39.0858P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9913 _refine_ls_number_parameters 745 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.1456 _refine_ls_R_factor_gt 0.1262 _refine_ls_wR_factor_ref 0.3300 _refine_ls_wR_factor_gt 0.3186 _refine_ls_goodness_of_fit_ref 1.092 _refine_ls_restrained_S_all 1.094 _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 Mn1 Mn 0.17767(5) 0.06694(10) -0.00829(7) 0.0421(3) Uani 1 1 d . . . Mn2 Mn 0.27855(5) 0.00258(10) 0.04703(7) 0.0463(4) Uani 1 1 d . . . O1 O 0.2262(2) 0.0662(4) 0.0840(3) 0.0461(12) Uani 1 1 d . . . O2 O 0.2273(2) 0.0072(4) -0.0463(3) 0.0460(12) Uani 1 1 d . . . N1A N 0.1159(2) 0.1343(5) 0.0322(4) 0.0445(14) Uani 1 1 d . . . N2A N 0.1203(3) 0.0743(5) -0.1128(3) 0.0438(14) Uani 1 1 d . . . N3A N 0.1895(3) 0.2234(5) -0.0301(4) 0.0462(15) Uani 1 1 d . . . N4A N 0.1411(2) -0.0643(5) 0.0173(4) 0.0442(15) Uani 1 1 d . . . N5A N 0.0245(3) 0.1078(6) 0.1074(4) 0.0547(17) Uani 1 1 d . . . C1A C 0.0640(3) 0.1328(7) -0.0318(4) 0.0466(18) Uani 1 1 d . . . H1AA H 0.0411 0.0736 -0.0226 0.056 Uiso 1 1 calc R . . H1AB H 0.0442 0.2001 -0.0307 0.056 Uiso 1 1 calc R . . C2A C 0.0741(3) 0.1194(6) -0.1104(4) 0.0459(18) Uani 1 1 d . . . C3A C 0.0354(4) 0.1460(7) -0.1786(5) 0.052(2) Uani 1 1 d . . . H3A H 0.0029 0.1810 -0.1772 0.063 Uiso 1 1 calc R . . C4A C 0.0460(4) 0.1193(7) -0.2489(5) 0.058(2) Uani 1 1 d . . . H4A H 0.0199 0.1343 -0.2963 0.070 Uiso 1 1 calc R . . C5A C 0.0933(4) 0.0720(7) -0.2499(5) 0.055(2) Uani 1 1 d . . . H5A H 0.1005 0.0541 -0.2977 0.066 Uiso 1 1 calc R . . C6A C 0.1309(4) 0.0502(7) -0.1805(5) 0.0514(19) Uani 1 1 d . . . H6A H 0.1644 0.0183 -0.1807 0.062 Uiso 1 1 calc R . . C7A C 0.1344(3) 0.2446(6) 0.0580(4) 0.0475(18) Uani 1 1 d . . . H7AA H 0.1031 0.2889 0.0605 0.057 Uiso 1 1 calc R . . H7AB H 0.1597 0.2422 0.1104 0.057 Uiso 1 1 calc R . . C8A C 0.1617(3) 0.2922(6) 0.0024(5) 0.0460(17) Uani 1 1 d . . . C9A C 0.1613(4) 0.3996(7) -0.0153(5) 0.057(2) Uani 1 1 d . . . H9A H 0.1415 0.4486 0.0067 0.069 Uiso 1 1 calc R . . C10A C 0.1902(4) 0.4341(7) -0.0657(5) 0.063(2) Uani 1 1 d . . . H10A H 0.1911 0.5076 -0.0775 0.075 Uiso 1 1 calc R . . C11A C 0.2173(4) 0.3621(8) -0.0984(5) 0.060(2) Uani 1 1 d . . . H11A H 0.2367 0.3851 -0.1339 0.072 Uiso 1 1 calc R . . C12A C 0.2164(3) 0.2562(7) -0.0796(5) 0.0496(19) Uani 1 1 d . . . H12A H 0.2352 0.2060 -0.1022 0.060 Uiso 1 1 calc R . . C13A C 0.1144(3) 0.0637(6) 0.0995(4) 0.0437(17) Uani 1 1 d . . . H13A H 0.1509 0.0697 0.1368 0.052 Uiso 1 1 calc R . . C14A C 0.1113(3) -0.0483(6) 0.0670(4) 0.0443(17) Uani 1 1 d . . . C15A C 0.0831(3) -0.1304(7) 0.0895(5) 0.0520(19) Uani 1 1 d . . . H15A H 0.0629 -0.1185 0.1260 0.062 Uiso 1 1 calc R . . C16A C 0.0849(4) -0.2306(7) 0.0579(5) 0.058(2) Uani 1 1 d . . . H16A H 0.0658 -0.2883 0.0723 0.069 Uiso 1 1 calc R . . C17A C 0.1150(3) -0.2455(7) 0.0054(5) 0.058(2) Uani 1 1 d . . . H17A H 0.1163 -0.3135 -0.0172 0.069 Uiso 1 1 calc R . . C18A C 0.1431(3) -0.1617(6) -0.0143(5) 0.0497(19) Uani 1 1 d . . . H18A H 0.1641 -0.1722 -0.0501 0.060 Uiso 1 1 calc R . . C19A C 0.0753(3) 0.0893(6) 0.1451(4) 0.0457(17) Uani 1 1 d . . . C20A C 0.0922(4) 0.0857(8) 0.2252(5) 0.059(2) Uani 1 1 d . . . H20A H 0.1291 0.0741 0.2506 0.071 Uiso 1 1 calc R . . C21A C 0.0553(4) 0.0990(8) 0.2680(5) 0.062(2) Uani 1 1 d . . . H21A H 0.0659 0.0928 0.3229 0.075 Uiso 1 1 calc R . . C22A C 0.0034(3) 0.1213(6) 0.2292(5) 0.0516(19) Uani 1 1 d . . . H22A H -0.0231 0.1329 0.2566 0.062 Uiso 1 1 calc R . . C23A C -0.0102(3) 0.1267(7) 0.1495(5) 0.057(2) Uani 1 1 d . . . H23A H -0.0462 0.1448 0.1230 0.068 Uiso 1 1 calc R . . N1B N 0.3375(2) -0.0734(5) 0.0016(3) 0.0547(17) Uani 1 1 d . . . N2B N 0.3377(2) -0.0024(5) 0.1527(3) 0.073(2) Uani 1 1 d R . . N3B N 0.2706(3) -0.1741(6) 0.0687(5) 0.062(2) Uani 1 1 d . . . N4B N 0.3276(3) 0.1390(6) 0.0234(4) 0.0601(19) Uani 1 1 d . . . N5B N 0.4368(3) -0.0527(6) -0.0684(4) 0.127(5) Uani 1 1 d R . . C1B C 0.3879(2) -0.0842(6) 0.0681(4) 0.059(2) Uani 1 1 d . . . H1BA H 0.4021 -0.1574 0.0678 0.071 Uiso 1 1 calc R . . H1BB H 0.4156 -0.0347 0.0592 0.071 Uiso 1 1 calc R . . C2B C 0.3800(2) -0.0625(6) 0.1454(4) 0.102(5) Uani 1 1 d R . . C3B C 0.4176(2) -0.1088(6) 0.2075(4) 0.162(8) Uani 1 1 d RU . . H3BA H 0.4446 -0.1544 0.1981 0.194 Uiso 1 1 calc R . . C4B C 0.4159(2) -0.0884(6) 0.2831(4) 0.227(13) Uani 1 1 d RU . . H4BA H 0.4416 -0.1201 0.3253 0.272 Uiso 1 1 calc R . . C5B C 0.3765(2) -0.0218(6) 0.2968(4) 0.32(2) Uani 1 1 d RU . . H5BA H 0.3752 -0.0077 0.3484 0.379 Uiso 1 1 calc R . . C6B C 0.3388(2) 0.0245(6) 0.2347(4) 0.186(9) Uani 1 1 d RU . . H6BA H 0.3134 0.0738 0.2445 0.223 Uiso 1 1 calc R . . C7B C 0.3149(4) -0.1767(8) -0.0312(6) 0.071(3) Uani 1 1 d . . . H7BA H 0.3435 -0.2201 -0.0438 0.085 Uiso 1 1 calc R . . H7BB H 0.2861 -0.1649 -0.0795 0.085 Uiso 1 1 calc R . . C8B C 0.2924(4) -0.2344(8) 0.0265(6) 0.064(2) Uani 1 1 d . . . C9B C 0.2936(5) -0.3480(9) 0.0353(8) 0.087(4) Uani 1 1 d . . . H9B H 0.3104 -0.3918 0.0053 0.104 Uiso 1 1 calc R . . C10B C 0.2703(5) -0.3899(10) 0.0866(8) 0.091(4) Uani 1 1 d . . . H10B H 0.2692 -0.4649 0.0921 0.109 Uiso 1 1 calc R . . C11B C 0.2482(4) -0.3262(10) 0.1311(7) 0.081(3) Uani 1 1 d . . . H11B H 0.2327 -0.3560 0.1689 0.097 Uiso 1 1 calc R . . C12B C 0.2487(4) -0.2193(8) 0.1211(6) 0.065(2) Uani 1 1 d . . . H12B H 0.2329 -0.1750 0.1521 0.077 Uiso 1 1 calc R . . C13B C 0.3485(4) 0.0005(8) -0.0575(5) 0.065(2) Uani 1 1 d . . . H13B H 0.3126 0.0069 -0.0961 0.077 Uiso 1 1 calc R . . C14B C 0.3583(3) 0.1102(8) -0.0247(6) 0.063(2) Uani 1 1 d . . . C15B C 0.3938(5) 0.1831(12) -0.0442(9) 0.099(4) Uani 1 1 d . . . H15B H 0.4145 0.1637 -0.0787 0.118 Uiso 1 1 calc R . . C16B C 0.3980(5) 0.2828(12) -0.0124(10) 0.103(5) Uani 1 1 d . . . H16B H 0.4227 0.3327 -0.0235 0.123 Uiso 1 1 calc R . . C17B C 0.3666(5) 0.3106(10) 0.0357(8) 0.094(4) Uani 1 1 d . . . H17B H 0.3683 0.3804 0.0565 0.113 Uiso 1 1 calc R . . C18B C 0.3328(2) 0.2365(5) 0.0530(4) 0.075(3) Uani 1 1 d . . . H18B H 0.3122 0.2554 0.0878 0.089 Uiso 1 1 calc R . . C19B C 0.3824(2) -0.0542(5) -0.1029(4) 0.099(4) Uani 1 1 d R . . C20B C 0.3620(2) -0.0967(5) -0.1768(4) 0.146(8) Uani 1 1 d R . . H20B H 0.3243 -0.0972 -0.2000 0.175 Uiso 1 1 calc R . . C21B C 0.3968(2) -0.1381(5) -0.2167(4) 0.240(18) Uani 1 1 d R . . H21B H 0.3829 -0.1670 -0.2671 0.288 Uiso 1 1 calc R . . C22B C 0.4519(2) -0.1371(5) -0.1826(4) 0.226(14) Uani 1 1 d RU . . H22B H 0.4758 -0.1654 -0.2097 0.272 Uiso 1 1 calc R . . C23B C 0.4722(2) -0.0947(5) -0.1087(4) 0.209(15) Uani 1 1 d R . . H23B H 0.5100 -0.0941 -0.0855 0.251 Uiso 1 1 calc R . . P1 P 0.0000 0.5000 0.0000 0.0465(7) Uani 1 2 d S . . F11 F 0.0603(2) 0.5082(4) 0.0529(3) 0.0749(16) Uani 1 1 d . . . F21 F -0.0174(2) 0.5923(5) 0.0503(4) 0.0796(17) Uani 1 1 d . . . F31 F 0.0128(3) 0.5865(5) -0.0558(3) 0.092(2) Uani 1 1 d . . . P2 P 0.5445(2) 0.4021(4) -0.0333(3) 0.0642(12) Uani 0.50 1 d P . . F12 F 0.5993(5) 0.4556(12) 0.0175(7) 0.090(4) Uani 0.50 1 d P . . F22 F 0.5742(6) 0.3561(13) -0.0939(8) 0.103(4) Uani 0.50 1 d P . . F32 F 0.5148(6) 0.4452(18) 0.0263(10) 0.131(7) Uani 0.50 1 d P . . F42 F 0.5350(6) 0.5046(11) -0.0870(8) 0.111(6) Uani 0.50 1 d P . . F52 F 0.4923(6) 0.3489(14) -0.0813(9) 0.117(6) Uani 0.50 1 d P . . F62 F 0.5611(7) 0.3023(11) 0.0214(9) 0.111(5) Uani 0.50 1 d P . . P3 P 0.25815(12) 0.3510(3) 0.23031(15) 0.0739(8) Uani 1 1 d . . . F13 F 0.2579(4) 0.2693(11) 0.1681(8) 0.198(7) Uani 1 1 d . . . F23 F 0.2955(4) 0.2913(12) 0.2971(8) 0.201(7) Uani 1 1 d . . . F33 F 0.3074(3) 0.4117(8) 0.2154(5) 0.121(3) Uani 1 1 d . . . F43 F 0.2071(3) 0.2887(8) 0.2437(4) 0.114(3) Uani 1 1 d . . . F53 F 0.2156(4) 0.4154(8) 0.1659(6) 0.150(4) Uani 1 1 d . . . F63 F 0.2516(4) 0.4352(11) 0.2897(7) 0.178(6) Uani 1 1 d . . . P4 P 0.1650(3) -0.2158(3) 0.29393(18) 0.141(2) Uani 1 1 d . . . F14 F 0.1835(5) -0.1091(8) 0.2644(6) 0.144(3) Uani 1 1 d . . . F24 F 0.1303(6) -0.3195(8) 0.3205(6) 0.175(5) Uani 1 1 d . . . F34 F 0.1745(7) -0.1725(7) 0.3777(5) 0.201(7) Uani 1 1 d . . . F44 F 0.1551(5) -0.2620(7) 0.2114(4) 0.141(4) Uani 1 1 d . . . F54 F 0.2123(6) -0.2808(14) 0.3195(7) 0.276(11) Uani 1 1 d . . . F64 F 0.1063(7) -0.1651(10) 0.2746(10) 0.224(8) Uani 1 1 d . . . O1W O 0.4361(12) 0.188(7) -0.248(3) 0.22(4) Uani 0.25 1 d P . . O1W' O 0.4889(12) 0.271(2) -0.1909(19) 0.084(9) Uani 0.25 1 d P . . 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 0.0444(7) 0.0392(7) 0.0378(6) 0.0004(5) 0.0025(5) -0.0042(5) Mn2 0.0433(7) 0.0492(8) 0.0415(7) -0.0016(5) 0.0026(5) -0.0030(5) O1 0.046(3) 0.044(3) 0.044(3) -0.002(2) 0.004(2) -0.007(2) O2 0.049(3) 0.045(3) 0.041(3) 0.004(2) 0.006(2) -0.008(2) N1A 0.044(3) 0.042(4) 0.042(3) 0.005(3) 0.000(3) -0.006(3) N2A 0.051(4) 0.038(3) 0.037(3) 0.002(3) 0.003(3) -0.007(3) N3A 0.048(3) 0.040(4) 0.044(3) 0.002(3) 0.001(3) -0.005(3) N4A 0.038(3) 0.044(4) 0.044(3) 0.003(3) 0.000(3) -0.003(3) N5A 0.048(4) 0.067(5) 0.045(4) 0.005(3) 0.004(3) -0.003(3) C1A 0.040(4) 0.047(4) 0.047(4) 0.003(3) 0.001(3) -0.001(3) C2A 0.049(4) 0.042(4) 0.041(4) 0.005(3) 0.002(3) -0.008(3) C3A 0.059(5) 0.044(5) 0.048(4) 0.008(3) 0.003(4) -0.001(4) C4A 0.070(6) 0.051(5) 0.042(4) 0.008(4) -0.007(4) -0.004(4) C5A 0.076(6) 0.049(5) 0.036(4) 0.000(3) 0.007(4) -0.006(4) C6A 0.060(5) 0.046(5) 0.043(4) 0.004(3) 0.005(4) -0.004(4) C7A 0.053(4) 0.043(4) 0.043(4) -0.006(3) 0.007(3) -0.003(3) C8A 0.046(4) 0.038(4) 0.049(4) -0.003(3) 0.003(3) -0.003(3) C9A 0.064(5) 0.041(5) 0.057(5) 0.001(4) 0.001(4) -0.003(4) C10A 0.074(6) 0.046(5) 0.057(5) 0.008(4) -0.004(4) -0.011(4) C11A 0.062(5) 0.063(6) 0.051(5) 0.010(4) 0.005(4) -0.013(4) C12A 0.047(4) 0.048(5) 0.050(4) 0.003(4) 0.006(3) -0.005(3) C13A 0.043(4) 0.040(4) 0.041(4) 0.003(3) 0.001(3) -0.004(3) C14A 0.037(4) 0.047(4) 0.044(4) 0.003(3) 0.001(3) -0.007(3) C15A 0.053(4) 0.047(5) 0.053(5) -0.001(4) 0.008(4) -0.006(4) C16A 0.057(5) 0.045(5) 0.068(6) 0.008(4) 0.010(4) -0.006(4) C17A 0.054(5) 0.043(5) 0.064(5) -0.006(4) -0.007(4) 0.000(4) C18A 0.046(4) 0.047(5) 0.047(4) -0.004(3) -0.004(3) 0.001(3) C19A 0.049(4) 0.040(4) 0.046(4) 0.002(3) 0.009(3) -0.005(3) C20A 0.055(5) 0.064(6) 0.051(5) -0.005(4) 0.003(4) 0.009(4) C21A 0.072(6) 0.062(6) 0.048(5) -0.006(4) 0.008(4) 0.017(5) C22A 0.055(5) 0.045(5) 0.057(5) -0.009(4) 0.017(4) -0.007(4) C23A 0.047(4) 0.061(6) 0.057(5) -0.005(4) 0.005(4) -0.007(4) N1B 0.048(4) 0.059(5) 0.052(4) 0.002(3) 0.005(3) 0.001(3) N2B 0.058(5) 0.095(7) 0.058(5) -0.013(4) -0.001(4) 0.005(4) N3B 0.057(4) 0.052(4) 0.063(5) 0.002(4) -0.007(4) 0.007(3) N4B 0.049(4) 0.068(5) 0.060(4) -0.001(4) 0.007(3) -0.010(3) N5B 0.113(10) 0.110(10) 0.143(11) 0.033(8) 0.009(8) -0.023(8) C1B 0.046(4) 0.058(5) 0.065(6) 0.004(4) 0.000(4) 0.003(4) C2B 0.067(7) 0.147(13) 0.074(7) -0.019(8) -0.011(6) 0.035(8) C3B 0.157(11) 0.178(11) 0.146(10) -0.004(9) 0.034(8) 0.027(9) C4B 0.223(15) 0.233(15) 0.223(15) -0.012(10) 0.055(10) 0.014(10) C5B 0.32(2) 0.32(2) 0.31(2) -0.004(10) 0.078(11) 0.009(10) C6B 0.187(12) 0.206(13) 0.184(12) -0.029(9) 0.083(9) 0.030(9) C7B 0.060(5) 0.070(7) 0.076(7) -0.028(5) 0.007(5) -0.010(5) C8B 0.052(5) 0.057(6) 0.074(6) -0.005(5) 0.001(4) 0.000(4) C9B 0.075(7) 0.057(7) 0.122(10) -0.024(6) 0.014(7) -0.004(5) C10B 0.078(7) 0.059(7) 0.122(11) 0.020(7) 0.005(7) -0.010(6) C11B 0.062(6) 0.079(8) 0.087(8) 0.019(6) -0.008(5) 0.002(6) C12B 0.065(6) 0.063(6) 0.058(5) 0.020(4) 0.003(4) 0.006(5) C13B 0.058(5) 0.082(7) 0.053(5) 0.007(5) 0.014(4) 0.017(5) C14B 0.044(4) 0.072(6) 0.068(6) 0.022(5) 0.005(4) 0.001(4) C15B 0.066(7) 0.096(10) 0.139(12) 0.050(9) 0.037(7) 0.012(6) C16B 0.078(8) 0.081(9) 0.150(13) 0.037(9) 0.033(8) -0.010(7) C17B 0.080(8) 0.062(7) 0.120(11) 0.007(7) -0.008(7) -0.014(6) C18B 0.070(6) 0.063(6) 0.079(7) -0.013(5) 0.001(5) -0.010(5) C19B 0.081(8) 0.106(10) 0.102(10) 0.018(8) 0.013(7) -0.004(7) C20B 0.134(14) 0.21(2) 0.083(10) -0.022(11) 0.003(9) 0.063(14) C21B 0.146(17) 0.47(5) 0.107(14) -0.03(2) 0.031(13) 0.14(3) C22B 0.229(16) 0.228(17) 0.222(16) -0.009(10) 0.061(10) 0.006(10) C23B 0.073(9) 0.21(2) 0.37(4) 0.18(3) 0.118(17) 0.073(12) P1 0.0513(15) 0.0420(16) 0.0413(14) 0.0000(11) 0.0038(12) -0.0038(12) F11 0.064(3) 0.062(3) 0.080(4) -0.014(3) -0.013(3) 0.000(3) F21 0.071(3) 0.076(4) 0.091(4) -0.036(3) 0.021(3) -0.013(3) F31 0.139(6) 0.072(4) 0.054(3) 0.007(3) 0.006(3) -0.048(4) P2 0.061(3) 0.058(3) 0.064(3) 0.007(2) 0.001(2) -0.002(2) F12 0.074(7) 0.101(10) 0.075(8) 0.000(7) -0.017(6) -0.004(7) F22 0.124(11) 0.113(11) 0.077(8) -0.013(8) 0.032(8) -0.021(9) F32 0.070(9) 0.21(2) 0.105(12) -0.036(12) 0.006(8) 0.024(10) F42 0.116(11) 0.089(10) 0.092(9) 0.034(8) -0.034(8) -0.024(8) F52 0.096(10) 0.130(13) 0.106(11) 0.004(9) -0.009(8) -0.060(9) F62 0.148(13) 0.069(9) 0.123(12) 0.039(8) 0.047(11) -0.003(9) P3 0.0867(18) 0.0851(19) 0.0478(13) -0.0122(12) 0.0141(12) -0.0088(15) F13 0.123(7) 0.248(14) 0.245(13) -0.163(12) 0.085(8) -0.055(8) F23 0.082(5) 0.254(14) 0.228(12) 0.139(11) -0.025(7) -0.020(7) F33 0.108(6) 0.162(8) 0.095(5) -0.011(5) 0.027(4) -0.044(5) F43 0.096(5) 0.160(8) 0.074(4) 0.018(4) 0.000(4) -0.039(5) F53 0.128(7) 0.132(8) 0.153(8) 0.038(6) -0.026(6) -0.051(6) F63 0.108(6) 0.255(14) 0.174(9) -0.150(10) 0.042(6) -0.042(8) P4 0.305(7) 0.060(2) 0.0515(16) 0.0152(13) 0.037(3) 0.066(3) F14 0.190(10) 0.110(7) 0.139(8) 0.026(6) 0.057(7) 0.008(7) F24 0.281(15) 0.094(7) 0.112(7) 0.005(5) -0.013(8) -0.021(8) F34 0.45(2) 0.076(6) 0.089(6) -0.017(4) 0.092(10) -0.053(9) F44 0.235(11) 0.120(7) 0.067(4) 0.010(4) 0.037(6) 0.065(7) F54 0.268(15) 0.315(18) 0.145(9) -0.106(11) -0.119(10) 0.206(15) F64 0.35(2) 0.129(9) 0.275(17) 0.057(10) 0.225(17) 0.053(11) O1W 0.034(15) 0.52(12) 0.12(3) 0.13(5) 0.030(18) 0.05(3) O1W' 0.079(19) 0.08(2) 0.10(2) 0.022(17) 0.023(17) 0.010(15) _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 O2 1.767(6) . ? Mn1 O1 1.787(5) . ? Mn1 N4A 2.014(6) . ? Mn1 N3A 2.045(7) . ? Mn1 N2A 2.055(6) . ? Mn1 N1A 2.095(7) . ? Mn1 Mn2 2.6478(17) . ? Mn2 O2 1.833(5) . ? Mn2 O1 1.835(6) . ? Mn2 N2B 2.091(5) . ? Mn2 N1B 2.129(6) . ? Mn2 N4B 2.236(7) . ? Mn2 N3B 2.275(8) . ? N1A C7A 1.499(10) . ? N1A C13A 1.507(9) . ? N1A C1A 1.511(9) . ? N2A C2A 1.327(10) . ? N2A C6A 1.348(10) . ? N3A C12A 1.327(10) . ? N3A C8A 1.349(10) . ? N4A C14A 1.335(10) . ? N4A C18A 1.356(10) . ? N5A C19A 1.321(10) . ? N5A C23A 1.333(11) . ? C1A C2A 1.509(11) . ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C2A C3A 1.396(11) . ? C3A C4A 1.399(13) . ? C3A H3A 0.9500 . ? C4A C5A 1.361(13) . ? C4A H4A 0.9500 . ? C5A C6A 1.384(11) . ? C5A H5A 0.9500 . ? C6A H6A 0.9500 . ? C7A C8A 1.489(11) . ? C7A H7AA 0.9900 . ? C7A H7AB 0.9900 . ? C8A C9A 1.388(12) . ? C9A C10A 1.382(13) . ? C9A H9A 0.9500 . ? C10A C11A 1.368(14) . ? C10A H10A 0.9500 . ? C11A C12A 1.377(12) . ? C11A H11A 0.9500 . ? C12A H12A 0.9500 . ? C13A C19A 1.491(11) . ? C13A C14A 1.518(11) . ? C13A H13A 1.0000 . ? C14A C15A 1.384(11) . ? C15A C16A 1.387(12) . ? C15A H15A 0.9500 . ? C16A C17A 1.381(13) . ? C16A H16A 0.9500 . ? C17A C18A 1.376(12) . ? C17A H17A 0.9500 . ? C18A H18A 0.9500 . ? C19A C20A 1.384(11) . ? C20A C21A 1.380(13) . ? C20A H20A 0.9500 . ? C21A C22A 1.363(12) . ? C21A H21A 0.9500 . ? C22A C23A 1.379(12) . ? C22A H22A 0.9500 . ? C23A H23A 0.9500 . ? N1B C7B 1.479(11) . ? N1B C13B 1.491(11) . ? N1B C1B 1.517(8) . ? N2B C2B 1.360(8) . ? N2B C6B 1.500(9) . ? N3B C8B 1.298(13) . ? N3B C12B 1.342(12) . ? N4B C18B 1.328(10) . ? N4B C14B 1.365(12) . ? N5B C19B 1.371(9) . ? N5B C23B 1.408(10) . ? C1B C2B 1.4791 . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C2B C3B 1.3928 . ? C3B C4B 1.3915 . ? C3B H3BA 0.9500 . ? C4B C5B 1.3870 . ? C4B H4BA 0.9500 . ? C5B C6B 1.3928 . ? C5B H5BA 0.9500 . ? C6B H6BA 0.9500 . ? C7B C8B 1.499(15) . ? C7B H7BA 0.9900 . ? C7B H7BB 0.9900 . ? C8B C9B 1.437(15) . ? C9B C10B 1.332(18) . ? C9B H9B 0.9500 . ? C10B C11B 1.357(18) . ? C10B H10B 0.9500 . ? C11B C12B 1.356(15) . ? C11B H11B 0.9500 . ? C12B H12B 0.9500 . ? C13B C14B 1.495(15) . ? C13B C19B 1.508(11) . ? C13B H13B 1.0000 . ? C14B C15B 1.401(15) . ? C15B C16B 1.37(2) . ? C15B H15B 0.9500 . ? C16B C17B 1.374(19) . ? C16B H16B 0.9500 . ? C17B C18B 1.365(14) . ? C17B H17B 0.9500 . ? C18B H18B 0.9500 . ? C19B C20B 1.3941 . ? C20B C21B 1.3859 . ? C20B H20B 0.9500 . ? C21B C22B 1.3867 . ? C21B H21B 0.9500 . ? C22B C23B 1.3940 . ? C22B H22B 0.9500 . ? C23B H23B 0.9500 . ? P1 F31 1.570(5) 3_565 ? P1 F31 1.570(5) . ? P1 F11 1.591(5) . ? P1 F11 1.591(5) 3_565 ? P1 F21 1.604(6) . ? P1 F21 1.604(6) 3_565 ? P2 F52 1.541(13) . ? P2 F32 1.566(17) . ? P2 F62 1.579(14) . ? P2 F42 1.588(13) . ? P2 F22 1.594(15) . ? P2 F12 1.608(13) . ? F32 F32 1.73(4) 3_665 ? P3 F13 1.513(10) . ? P3 F23 1.519(9) . ? P3 F63 1.543(9) . ? P3 F33 1.562(8) . ? P3 F53 1.586(9) . ? P3 F43 1.601(8) . ? P4 F54 1.438(11) . ? P4 F44 1.546(8) . ? P4 F34 1.553(9) . ? P4 F14 1.563(10) . ? P4 F64 1.589(17) . ? P4 F24 1.718(13) . ? O1W O1W' 1.81(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 O2 Mn1 O1 87.4(2) . . ? O2 Mn1 N4A 99.7(3) . . ? O1 Mn1 N4A 92.3(2) . . ? O2 Mn1 N3A 100.1(3) . . ? O1 Mn1 N3A 94.5(2) . . ? N4A Mn1 N3A 159.2(3) . . ? O2 Mn1 N2A 95.0(3) . . ? O1 Mn1 N2A 177.2(3) . . ? N4A Mn1 N2A 88.7(2) . . ? N3A Mn1 N2A 83.7(2) . . ? O2 Mn1 N1A 177.2(2) . . ? O1 Mn1 N1A 95.2(2) . . ? N4A Mn1 N1A 79.0(3) . . ? N3A Mn1 N1A 80.9(3) . . ? N2A Mn1 N1A 82.5(3) . . ? O2 Mn1 Mn2 43.64(16) . . ? O1 Mn1 Mn2 43.76(18) . . ? N4A Mn1 Mn2 97.81(18) . . ? N3A Mn1 Mn2 100.66(18) . . ? N2A Mn1 Mn2 138.6(2) . . ? N1A Mn1 Mn2 138.90(17) . . ? O2 Mn2 O1 84.0(2) . . ? O2 Mn2 N2B 179.3(2) . . ? O1 Mn2 N2B 96.5(2) . . ? O2 Mn2 N1B 94.5(2) . . ? O1 Mn2 N1B 178.3(2) . . ? N2B Mn2 N1B 84.9(2) . . ? O2 Mn2 N4B 96.2(2) . . ? O1 Mn2 N4B 103.9(3) . . ? N2B Mn2 N4B 83.2(2) . . ? N1B Mn2 N4B 77.1(2) . . ? O2 Mn2 N3B 96.4(2) . . ? O1 Mn2 N3B 104.8(3) . . ? N2B Mn2 N3B 83.9(2) . . ? N1B Mn2 N3B 74.5(3) . . ? N4B Mn2 N3B 149.6(3) . . ? O2 Mn2 Mn1 41.68(18) . . ? O1 Mn2 Mn1 42.33(16) . . ? N2B Mn2 Mn1 138.87(17) . . ? N1B Mn2 Mn1 136.18(15) . . ? N4B Mn2 Mn1 103.98(18) . . ? N3B Mn2 Mn1 103.83(19) . . ? Mn1 O1 Mn2 93.9(2) . . ? Mn1 O2 Mn2 94.7(2) . . ? C7A N1A C13A 111.8(6) . . ? C7A N1A C1A 113.0(6) . . ? C13A N1A C1A 113.2(6) . . ? C7A N1A Mn1 105.8(5) . . ? C13A N1A Mn1 102.8(4) . . ? C1A N1A Mn1 109.4(5) . . ? C2A N2A C6A 121.6(7) . . ? C2A N2A Mn1 115.0(5) . . ? C6A N2A Mn1 122.7(6) . . ? C12A N3A C8A 121.4(7) . . ? C12A N3A Mn1 123.8(6) . . ? C8A N3A Mn1 114.3(5) . . ? C14A N4A C18A 120.5(7) . . ? C14A N4A Mn1 114.4(5) . . ? C18A N4A Mn1 125.0(6) . . ? C19A N5A C23A 117.5(7) . . ? C2A C1A N1A 111.8(6) . . ? C2A C1A H1AA 109.3 . . ? N1A C1A H1AA 109.3 . . ? C2A C1A H1AB 109.3 . . ? N1A C1A H1AB 109.3 . . ? H1AA C1A H1AB 107.9 . . ? N2A C2A C3A 120.8(8) . . ? N2A C2A C1A 117.2(6) . . ? C3A C2A C1A 121.9(7) . . ? C2A C3A C4A 117.7(8) . . ? C2A C3A H3A 121.1 . . ? C4A C3A H3A 121.1 . . ? C5A C4A C3A 120.4(8) . . ? C5A C4A H4A 119.8 . . ? C3A C4A H4A 119.8 . . ? C4A C5A C6A 119.4(8) . . ? C4A C5A H5A 120.3 . . ? C6A C5A H5A 120.3 . . ? N2A C6A C5A 120.1(8) . . ? N2A C6A H6A 119.9 . . ? C5A C6A H6A 119.9 . . ? C8A C7A N1A 109.4(6) . . ? C8A C7A H7AA 109.8 . . ? N1A C7A H7AA 109.8 . . ? C8A C7A H7AB 109.8 . . ? N1A C7A H7AB 109.8 . . ? H7AA C7A H7AB 108.2 . . ? N3A C8A C9A 119.9(8) . . ? N3A C8A C7A 115.5(7) . . ? C9A C8A C7A 124.6(8) . . ? C10A C9A C8A 118.8(9) . . ? C10A C9A H9A 120.6 . . ? C8A C9A H9A 120.6 . . ? C11A C10A C9A 119.8(9) . . ? C11A C10A H10A 120.1 . . ? C9A C10A H10A 120.1 . . ? C10A C11A C12A 119.4(9) . . ? C10A C11A H11A 120.3 . . ? C12A C11A H11A 120.3 . . ? N3A C12A C11A 120.7(9) . . ? N3A C12A H12A 119.7 . . ? C11A C12A H12A 119.7 . . ? C19A C13A N1A 118.4(6) . . ? C19A C13A C14A 115.9(6) . . ? N1A C13A C14A 104.4(6) . . ? C19A C13A H13A 105.7 . . ? N1A C13A H13A 105.7 . . ? C14A C13A H13A 105.7 . . ? N4A C14A C15A 121.3(8) . . ? N4A C14A C13A 114.6(7) . . ? C15A C14A C13A 124.0(7) . . ? C14A C15A C16A 118.8(8) . . ? C14A C15A H15A 120.6 . . ? C16A C15A H15A 120.6 . . ? C17A C16A C15A 119.2(8) . . ? C17A C16A H16A 120.4 . . ? C15A C16A H16A 120.4 . . ? C18A C17A C16A 119.9(8) . . ? C18A C17A H17A 120.1 . . ? C16A C17A H17A 120.1 . . ? N4A C18A C17A 120.3(8) . . ? N4A C18A H18A 119.9 . . ? C17A C18A H18A 119.9 . . ? N5A C19A C20A 122.1(8) . . ? N5A C19A C13A 118.6(7) . . ? C20A C19A C13A 119.2(7) . . ? C21A C20A C19A 119.9(8) . . ? C21A C20A H20A 120.0 . . ? C19A C20A H20A 120.0 . . ? C22A C21A C20A 117.9(8) . . ? C22A C21A H21A 121.0 . . ? C20A C21A H21A 121.0 . . ? C21A C22A C23A 118.8(8) . . ? C21A C22A H22A 120.6 . . ? C23A C22A H22A 120.6 . . ? N5A C23A C22A 123.6(8) . . ? N5A C23A H23A 118.2 . . ? C22A C23A H23A 118.2 . . ? C7B N1B C13B 113.3(7) . . ? C7B N1B C1B 113.4(6) . . ? C13B N1B C1B 109.1(6) . . ? C7B N1B Mn2 107.6(5) . . ? C13B N1B Mn2 106.3(5) . . ? C1B N1B Mn2 106.8(4) . . ? C2B N2B C6B 114.4(5) . . ? C2B N2B Mn2 109.8(4) . . ? C6B N2B Mn2 134.4(4) . . ? C8B N3B C12B 119.1(9) . . ? C8B N3B Mn2 113.5(7) . . ? C12B N3B Mn2 127.4(7) . . ? C18B N4B C14B 118.8(7) . . ? C18B N4B Mn2 129.5(5) . . ? C14B N4B Mn2 111.6(6) . . ? C19B N5B C23B 119.2(7) . . ? C2B C1B N1B 114.5(3) . . ? C2B C1B H1BA 108.6 . . ? N1B C1B H1BA 108.6 . . ? C2B C1B H1BB 108.6 . . ? N1B C1B H1BB 108.6 . . ? H1BA C1B H1BB 107.6 . . ? N2B C2B C3B 124.1(4) . . ? N2B C2B C1B 120.5(4) . . ? C3B C2B C1B 115.4 . . ? C4B C3B C2B 120.2 . . ? C4B C3B H3BA 119.9 . . ? C2B C3B H3BA 119.9 . . ? C5B C4B C3B 119.8 . . ? C5B C4B H4BA 120.1 . . ? C3B C4B H4BA 120.1 . . ? C4B C5B C6B 119.9 . . ? C4B C5B H5BA 120.0 . . ? C6B C5B H5BA 120.0 . . ? C5B C6B N2B 121.0(3) . . ? C5B C6B H6BA 119.5 . . ? N2B C6B H6BA 119.5 . . ? N1B C7B C8B 109.5(8) . . ? N1B C7B H7BA 109.8 . . ? C8B C7B H7BA 109.8 . . ? N1B C7B H7BB 109.8 . . ? C8B C7B H7BB 109.8 . . ? H7BA C7B H7BB 108.2 . . ? N3B C8B C9B 121.1(11) . . ? N3B C8B C7B 115.1(9) . . ? C9B C8B C7B 123.8(10) . . ? C10B C9B C8B 118.0(12) . . ? C10B C9B H9B 121.0 . . ? C8B C9B H9B 121.0 . . ? C9B C10B C11B 120.5(12) . . ? C9B C10B H10B 119.8 . . ? C11B C10B H10B 119.8 . . ? C12B C11B C10B 119.2(12) . . ? C12B C11B H11B 120.4 . . ? C10B C11B H11B 120.4 . . ? N3B C12B C11B 122.1(11) . . ? N3B C12B H12B 118.9 . . ? C11B C12B H12B 118.9 . . ? N1B C13B C14B 110.0(7) . . ? N1B C13B C19B 110.2(7) . . ? C14B C13B C19B 124.8(8) . . ? N1B C13B H13B 103.0 . . ? C14B C13B H13B 103.0 . . ? C19B C13B H13B 103.0 . . ? N4B C14B C15B 120.6(11) . . ? N4B C14B C13B 115.2(8) . . ? C15B C14B C13B 124.0(11) . . ? C16B C15B C14B 118.7(13) . . ? C16B C15B H15B 120.7 . . ? C14B C15B H15B 120.7 . . ? C15B C16B C17B 119.9(12) . . ? C15B C16B H16B 120.1 . . ? C17B C16B H16B 120.1 . . ? C18B C17B C16B 119.0(12) . . ? C18B C17B H17B 120.5 . . ? C16B C17B H17B 120.5 . . ? N4B C18B C17B 122.9(9) . . ? N4B C18B H18B 118.5 . . ? C17B C18B H18B 118.5 . . ? N5B C19B C20B 120.9(4) . . ? N5B C19B C13B 114.7(7) . . ? C20B C19B C13B 124.2(4) . . ? C21B C20B C19B 120.1 . . ? C21B C20B H20B 119.9 . . ? C19B C20B H20B 119.9 . . ? C20B C21B C22B 119.6 . . ? C20B C21B H21B 120.2 . . ? C22B C21B H21B 120.2 . . ? C21B C22B C23B 120.2 . . ? C21B C22B H22B 119.9 . . ? C23B C22B H22B 119.9 . . ? C22B C23B N5B 119.9(4) . . ? C22B C23B H23B 120.0 . . ? N5B C23B H23B 120.0 . . ? F31 P1 F31 180.0(4) 3_565 . ? F31 P1 F11 90.1(3) 3_565 . ? F31 P1 F11 89.9(3) . . ? F31 P1 F11 89.9(3) 3_565 3_565 ? F31 P1 F11 90.1(3) . 3_565 ? F11 P1 F11 180.0(2) . 3_565 ? F31 P1 F21 90.4(4) 3_565 . ? F31 P1 F21 89.6(4) . . ? F11 P1 F21 89.6(3) . . ? F11 P1 F21 90.4(3) 3_565 . ? F31 P1 F21 89.6(4) 3_565 3_565 ? F31 P1 F21 90.4(4) . 3_565 ? F11 P1 F21 90.4(3) . 3_565 ? F11 P1 F21 89.6(3) 3_565 3_565 ? F21 P1 F21 180.0(4) . 3_565 ? F52 P2 F32 91.1(10) . . ? F52 P2 F62 93.1(9) . . ? F32 P2 F62 87.4(10) . . ? F52 P2 F42 92.4(8) . . ? F32 P2 F42 96.1(11) . . ? F62 P2 F42 173.4(9) . . ? F52 P2 F22 88.1(9) . . ? F32 P2 F22 179.0(11) . . ? F62 P2 F22 92.0(9) . . ? F42 P2 F22 84.6(10) . . ? F52 P2 F12 179.1(10) . . ? F32 P2 F12 89.0(8) . . ? F62 P2 F12 86.0(8) . . ? F42 P2 F12 88.5(7) . . ? F22 P2 F12 91.7(8) . . ? P2 F32 F32 97.5(15) . 3_665 ? F13 P3 F23 97.0(10) . . ? F13 P3 F63 173.6(6) . . ? F23 P3 F63 87.6(8) . . ? F13 P3 F33 92.9(6) . . ? F23 P3 F33 90.3(5) . . ? F63 P3 F33 91.4(6) . . ? F13 P3 F53 86.8(8) . . ? F23 P3 F53 174.5(7) . . ? F63 P3 F53 88.3(7) . . ? F33 P3 F53 93.4(5) . . ? F13 P3 F43 86.3(6) . . ? F23 P3 F43 90.7(5) . . ? F63 P3 F43 89.3(5) . . ? F33 P3 F43 178.8(4) . . ? F53 P3 F43 85.6(5) . . ? F54 P4 F44 90.0(6) . . ? F54 P4 F34 89.4(8) . . ? F44 P4 F34 178.3(6) . . ? F54 P4 F14 106.7(11) . . ? F44 P4 F14 89.2(6) . . ? F34 P4 F14 92.5(6) . . ? F54 P4 F64 166.7(11) . . ? F44 P4 F64 92.2(8) . . ? F34 P4 F64 88.1(9) . . ? F14 P4 F64 86.5(6) . . ? F54 P4 F24 86.4(10) . . ? F44 P4 F24 90.8(6) . . ? F34 P4 F24 87.6(6) . . ? F14 P4 F24 166.9(7) . . ? F64 P4 F24 80.4(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 O1 Mn1 Mn2 O2 -179.0(3) . . . . ? N4A Mn1 Mn2 O2 95.9(3) . . . . ? N3A Mn1 Mn2 O2 -93.6(3) . . . . ? N2A Mn1 Mn2 O2 -1.0(4) . . . . ? N1A Mn1 Mn2 O2 178.1(4) . . . . ? O2 Mn1 Mn2 O1 179.0(3) . . . . ? N4A Mn1 Mn2 O1 -85.1(3) . . . . ? N3A Mn1 Mn2 O1 85.4(3) . . . . ? N2A Mn1 Mn2 O1 178.0(4) . . . . ? N1A Mn1 Mn2 O1 -2.9(4) . . . . ? O2 Mn1 Mn2 N2B 179.4(4) . . . . ? O1 Mn1 Mn2 N2B 0.4(4) . . . . ? N4A Mn1 Mn2 N2B -84.7(3) . . . . ? N3A Mn1 Mn2 N2B 85.8(3) . . . . ? N2A Mn1 Mn2 N2B 178.4(4) . . . . ? N1A Mn1 Mn2 N2B -2.5(4) . . . . ? O2 Mn1 Mn2 N1B -2.2(3) . . . . ? O1 Mn1 Mn2 N1B 178.8(3) . . . . ? N4A Mn1 Mn2 N1B 93.7(3) . . . . ? N3A Mn1 Mn2 N1B -95.8(3) . . . . ? N2A Mn1 Mn2 N1B -3.2(4) . . . . ? N1A Mn1 Mn2 N1B 175.9(3) . . . . ? O2 Mn1 Mn2 N4B 83.6(3) . . . . ? O1 Mn1 Mn2 N4B -95.4(3) . . . . ? N4A Mn1 Mn2 N4B 179.6(3) . . . . ? N3A Mn1 Mn2 N4B -10.0(3) . . . . ? N2A Mn1 Mn2 N4B 82.6(3) . . . . ? N1A Mn1 Mn2 N4B -98.3(3) . . . . ? O2 Mn1 Mn2 N3B -84.0(3) . . . . ? O1 Mn1 Mn2 N3B 97.0(3) . . . . ? N4A Mn1 Mn2 N3B 11.9(3) . . . . ? N3A Mn1 Mn2 N3B -177.6(3) . . . . ? N2A Mn1 Mn2 N3B -85.1(3) . . . . ? N1A Mn1 Mn2 N3B 94.1(4) . . . . ? O2 Mn1 O1 Mn2 -0.7(2) . . . . ? N4A Mn1 O1 Mn2 98.9(3) . . . . ? N3A Mn1 O1 Mn2 -100.7(3) . . . . ? N2A Mn1 O1 Mn2 -151(5) . . . . ? N1A Mn1 O1 Mn2 178.1(2) . . . . ? O2 Mn2 O1 Mn1 0.7(2) . . . . ? N2B Mn2 O1 Mn1 -179.7(2) . . . . ? N1B Mn2 O1 Mn1 -29(8) . . . . ? N4B Mn2 O1 Mn1 95.7(2) . . . . ? N3B Mn2 O1 Mn1 -94.4(3) . . . . ? O1 Mn1 O2 Mn2 0.7(2) . . . . ? N4A Mn1 O2 Mn2 -91.1(2) . . . . ? N3A Mn1 O2 Mn2 94.9(2) . . . . ? N2A Mn1 O2 Mn2 179.3(2) . . . . ? N1A Mn1 O2 Mn2 -154(5) . . . . ? O1 Mn2 O2 Mn1 -0.7(2) . . . . ? N2B Mn2 O2 Mn1 -144(21) . . . . ? N1B Mn2 O2 Mn1 178.5(2) . . . . ? N4B Mn2 O2 Mn1 -104.0(3) . . . . ? N3B Mn2 O2 Mn1 103.6(3) . . . . ? O2 Mn1 N1A C7A -140(5) . . . . ? O1 Mn1 N1A C7A 65.9(5) . . . . ? N4A Mn1 N1A C7A 157.2(5) . . . . ? N3A Mn1 N1A C7A -27.9(4) . . . . ? N2A Mn1 N1A C7A -112.7(5) . . . . ? Mn2 Mn1 N1A C7A 67.9(5) . . . . ? O2 Mn1 N1A C13A 103(5) . . . . ? O1 Mn1 N1A C13A -51.6(4) . . . . ? N4A Mn1 N1A C13A 39.7(4) . . . . ? N3A Mn1 N1A C13A -145.4(4) . . . . ? N2A Mn1 N1A C13A 129.8(4) . . . . ? Mn2 Mn1 N1A C13A -49.6(5) . . . . ? O2 Mn1 N1A C1A -18(5) . . . . ? O1 Mn1 N1A C1A -172.1(5) . . . . ? N4A Mn1 N1A C1A -80.8(5) . . . . ? N3A Mn1 N1A C1A 94.1(5) . . . . ? N2A Mn1 N1A C1A 9.3(5) . . . . ? Mn2 Mn1 N1A C1A -170.1(4) . . . . ? O2 Mn1 N2A C2A -178.2(5) . . . . ? O1 Mn1 N2A C2A -28(6) . . . . ? N4A Mn1 N2A C2A 82.1(6) . . . . ? N3A Mn1 N2A C2A -78.5(6) . . . . ? N1A Mn1 N2A C2A 3.1(5) . . . . ? Mn2 Mn1 N2A C2A -177.5(4) . . . . ? O2 Mn1 N2A C6A -7.8(6) . . . . ? O1 Mn1 N2A C6A 142(5) . . . . ? N4A Mn1 N2A C6A -107.5(6) . . . . ? N3A Mn1 N2A C6A 91.9(6) . . . . ? N1A Mn1 N2A C6A 173.5(6) . . . . ? Mn2 Mn1 N2A C6A -7.1(7) . . . . ? O2 Mn1 N3A C12A 16.8(6) . . . . ? O1 Mn1 N3A C12A 105.0(6) . . . . ? N4A Mn1 N3A C12A -146.3(7) . . . . ? N2A Mn1 N3A C12A -77.1(6) . . . . ? N1A Mn1 N3A C12A -160.5(6) . . . . ? Mn2 Mn1 N3A C12A 61.2(6) . . . . ? O2 Mn1 N3A C8A -171.3(5) . . . . ? O1 Mn1 N3A C8A -83.1(5) . . . . ? N4A Mn1 N3A C8A 25.6(10) . . . . ? N2A Mn1 N3A C8A 94.7(5) . . . . ? N1A Mn1 N3A C8A 11.4(5) . . . . ? Mn2 Mn1 N3A C8A -126.9(5) . . . . ? O2 Mn1 N4A C14A 161.9(5) . . . . ? O1 Mn1 N4A C14A 74.2(5) . . . . ? N3A Mn1 N4A C14A -35.0(10) . . . . ? N2A Mn1 N4A C14A -103.2(5) . . . . ? N1A Mn1 N4A C14A -20.7(5) . . . . ? Mn2 Mn1 N4A C14A 117.8(5) . . . . ? O2 Mn1 N4A C18A -21.0(6) . . . . ? O1 Mn1 N4A C18A -108.7(6) . . . . ? N3A Mn1 N4A C18A 142.2(7) . . . . ? N2A Mn1 N4A C18A 73.9(6) . . . . ? N1A Mn1 N4A C18A 156.5(6) . . . . ? Mn2 Mn1 N4A C18A -65.1(6) . . . . ? C7A N1A C1A C2A 98.5(8) . . . . ? C13A N1A C1A C2A -133.1(7) . . . . ? Mn1 N1A C1A C2A -19.1(7) . . . . ? C6A N2A C2A C3A -1.5(11) . . . . ? Mn1 N2A C2A C3A 168.9(6) . . . . ? C6A N2A C2A C1A 174.0(7) . . . . ? Mn1 N2A C2A C1A -15.6(9) . . . . ? N1A C1A C2A N2A 23.5(10) . . . . ? N1A C1A C2A C3A -161.1(7) . . . . ? N2A C2A C3A C4A 2.6(12) . . . . ? C1A C2A C3A C4A -172.6(7) . . . . ? C2A C3A C4A C5A -1.9(13) . . . . ? C3A C4A C5A C6A 0.2(13) . . . . ? C2A N2A C6A C5A -0.3(12) . . . . ? Mn1 N2A C6A C5A -170.1(6) . . . . ? C4A C5A C6A N2A 1.0(13) . . . . ? C13A N1A C7A C8A 151.0(6) . . . . ? C1A N1A C7A C8A -79.9(8) . . . . ? Mn1 N1A C7A C8A 39.8(7) . . . . ? C12A N3A C8A C9A -0.4(11) . . . . ? Mn1 N3A C8A C9A -172.5(6) . . . . ? C12A N3A C8A C7A -178.8(7) . . . . ? Mn1 N3A C8A C7A 9.1(8) . . . . ? N1A C7A C8A N3A -33.7(9) . . . . ? N1A C7A C8A C9A 148.1(8) . . . . ? N3A C8A C9A C10A -0.8(12) . . . . ? C7A C8A C9A C10A 177.4(7) . . . . ? C8A C9A C10A C11A 1.7(13) . . . . ? C9A C10A C11A C12A -1.3(13) . . . . ? C8A N3A C12A C11A 0.8(11) . . . . ? Mn1 N3A C12A C11A 172.1(6) . . . . ? C10A C11A C12A N3A 0.0(12) . . . . ? C7A N1A C13A C19A 65.3(8) . . . . ? C1A N1A C13A C19A -63.6(8) . . . . ? Mn1 N1A C13A C19A 178.5(5) . . . . ? C7A N1A C13A C14A -163.9(6) . . . . ? C1A N1A C13A C14A 67.1(8) . . . . ? Mn1 N1A C13A C14A -50.8(6) . . . . ? C18A N4A C14A C15A 1.9(11) . . . . ? Mn1 N4A C14A C15A 179.2(6) . . . . ? C18A N4A C14A C13A 178.1(6) . . . . ? Mn1 N4A C14A C13A -4.7(8) . . . . ? C19A C13A C14A N4A 170.7(6) . . . . ? N1A C13A C14A N4A 38.5(8) . . . . ? C19A C13A C14A C15A -13.3(11) . . . . ? N1A C13A C14A C15A -145.5(7) . . . . ? N4A C14A C15A C16A -1.7(12) . . . . ? C13A C14A C15A C16A -177.5(7) . . . . ? C14A C15A C16A C17A 0.4(12) . . . . ? C15A C16A C17A C18A 0.7(13) . . . . ? C14A N4A C18A C17A -0.8(11) . . . . ? Mn1 N4A C18A C17A -177.7(5) . . . . ? C16A C17A C18A N4A -0.6(12) . . . . ? C23A N5A C19A C20A 2.1(13) . . . . ? C23A N5A C19A C13A 177.5(7) . . . . ? N1A C13A C19A N5A 48.9(10) . . . . ? C14A C13A C19A N5A -76.5(9) . . . . ? N1A C13A C19A C20A -135.6(8) . . . . ? C14A C13A C19A C20A 99.1(9) . . . . ? N5A C19A C20A C21A 1.7(14) . . . . ? C13A C19A C20A C21A -173.7(8) . . . . ? C19A C20A C21A C22A -3.6(14) . . . . ? C20A C21A C22A C23A 1.7(14) . . . . ? C19A N5A C23A C22A -4.1(13) . . . . ? C21A C22A C23A N5A 2.2(14) . . . . ? O2 Mn2 N1B C7B -60.5(6) . . . . ? O1 Mn2 N1B C7B -31(8) . . . . ? N2B Mn2 N1B C7B 119.9(5) . . . . ? N4B Mn2 N1B C7B -155.9(6) . . . . ? N3B Mn2 N1B C7B 34.9(6) . . . . ? Mn1 Mn2 N1B C7B -59.0(6) . . . . ? O2 Mn2 N1B C13B 61.1(5) . . . . ? O1 Mn2 N1B C13B 91(8) . . . . ? N2B Mn2 N1B C13B -118.5(5) . . . . ? N4B Mn2 N1B C13B -34.2(5) . . . . ? N3B Mn2 N1B C13B 156.5(5) . . . . ? Mn1 Mn2 N1B C13B 62.6(6) . . . . ? O2 Mn2 N1B C1B 177.5(4) . . . . ? O1 Mn2 N1B C1B -153(8) . . . . ? N2B Mn2 N1B C1B -2.0(5) . . . . ? N4B Mn2 N1B C1B 82.2(4) . . . . ? N3B Mn2 N1B C1B -87.1(4) . . . . ? Mn1 Mn2 N1B C1B 179.0(3) . . . . ? O2 Mn2 N2B C2B -46(21) . . . . ? O1 Mn2 N2B C2B 170.3(5) . . . . ? N1B Mn2 N2B C2B -8.8(6) . . . . ? N4B Mn2 N2B C2B -86.4(5) . . . . ? N3B Mn2 N2B C2B 66.0(5) . . . . ? Mn1 Mn2 N2B C2B 170.0(4) . . . . ? O2 Mn2 N2B C6B 149(21) . . . . ? O1 Mn2 N2B C6B 5.7(6) . . . . ? N1B Mn2 N2B C6B -173.5(5) . . . . ? N4B Mn2 N2B C6B 108.9(6) . . . . ? N3B Mn2 N2B C6B -98.6(7) . . . . ? Mn1 Mn2 N2B C6B 5.4(8) . . . . ? O2 Mn2 N3B C8B 74.8(6) . . . . ? O1 Mn2 N3B C8B 160.3(6) . . . . ? N2B Mn2 N3B C8B -104.5(6) . . . . ? N1B Mn2 N3B C8B -18.1(6) . . . . ? N4B Mn2 N3B C8B -39.2(9) . . . . ? Mn1 Mn2 N3B C8B 116.6(6) . . . . ? O2 Mn2 N3B C12B -108.3(7) . . . . ? O1 Mn2 N3B C12B -22.8(8) . . . . ? N2B Mn2 N3B C12B 72.4(7) . . . . ? N1B Mn2 N3B C12B 158.8(7) . . . . ? N4B Mn2 N3B C12B 137.7(7) . . . . ? Mn1 Mn2 N3B C12B -66.5(7) . . . . ? O2 Mn2 N4B C18B 108.0(6) . . . . ? O1 Mn2 N4B C18B 22.6(7) . . . . ? N2B Mn2 N4B C18B -72.5(6) . . . . ? N1B Mn2 N4B C18B -158.8(6) . . . . ? N3B Mn2 N4B C18B -137.9(6) . . . . ? Mn1 Mn2 N4B C18B 66.3(6) . . . . ? O2 Mn2 N4B C14B -76.9(6) . . . . ? O1 Mn2 N4B C14B -162.2(5) . . . . ? N2B Mn2 N4B C14B 102.7(5) . . . . ? N1B Mn2 N4B C14B 16.3(5) . . . . ? N3B Mn2 N4B C14B 37.2(8) . . . . ? Mn1 Mn2 N4B C14B -118.6(5) . . . . ? C7B N1B C1B C2B -106.1(6) . . . . ? C13B N1B C1B C2B 126.7(5) . . . . ? Mn2 N1B C1B C2B 12.2(4) . . . . ? C6B N2B C2B C3B 8.5(8) . . . . ? Mn2 N2B C2B C3B -159.49(16) . . . . ? C6B N2B C2B C1B -172.5(3) . . . . ? Mn2 N2B C2B C1B 19.5(5) . . . . ? N1B C1B C2B N2B -22.37(15) . . . . ? N1B C1B C2B C3B 156.7(4) . . . . ? N2B C2B C3B C4B -4.8(5) . . . . ? C1B C2B C3B C4B 176.2 . . . . ? C2B C3B C4B C5B 0.0 . . . . ? C3B C4B C5B C6B 0.0 . . . . ? C4B C5B C6B N2B 4.2(4) . . . . ? C2B N2B C6B C5B -8.2(8) . . . . ? Mn2 N2B C6B C5B 155.9(4) . . . . ? C13B N1B C7B C8B -165.9(7) . . . . ? C1B N1B C7B C8B 69.0(9) . . . . ? Mn2 N1B C7B C8B -48.8(8) . . . . ? C12B N3B C8B C9B -0.3(13) . . . . ? Mn2 N3B C8B C9B 176.9(8) . . . . ? C12B N3B C8B C7B 178.9(8) . . . . ? Mn2 N3B C8B C7B -3.9(10) . . . . ? N1B C7B C8B N3B 34.8(11) . . . . ? N1B C7B C8B C9B -146.1(9) . . . . ? N3B C8B C9B C10B 1.7(16) . . . . ? C7B C8B C9B C10B -177.4(10) . . . . ? C8B C9B C10B C11B -2.5(18) . . . . ? C9B C10B C11B C12B 2.0(17) . . . . ? C8B N3B C12B C11B -0.3(14) . . . . ? Mn2 N3B C12B C11B -177.1(7) . . . . ? C10B C11B C12B N3B -0.5(16) . . . . ? C7B N1B C13B C14B 166.5(7) . . . . ? C1B N1B C13B C14B -66.2(8) . . . . ? Mn2 N1B C13B C14B 48.6(7) . . . . ? C7B N1B C13B C19B -52.2(9) . . . . ? C1B N1B C13B C19B 75.1(8) . . . . ? Mn2 N1B C13B C19B -170.1(5) . . . . ? C18B N4B C14B C15B -1.6(12) . . . . ? Mn2 N4B C14B C15B -177.3(8) . . . . ? C18B N4B C14B C13B -178.0(7) . . . . ? Mn2 N4B C14B C13B 6.3(9) . . . . ? N1B C13B C14B N4B -36.8(10) . . . . ? C19B C13B C14B N4B -171.3(7) . . . . ? N1B C13B C14B C15B 146.9(9) . . . . ? C19B C13B C14B C15B 12.5(14) . . . . ? N4B C14B C15B C16B 1.6(17) . . . . ? C13B C14B C15B C16B 177.7(11) . . . . ? C14B C15B C16B C17B -2(2) . . . . ? C15B C16B C17B C18B 2(2) . . . . ? C14B N4B C18B C17B 2.0(12) . . . . ? Mn2 N4B C18B C17B 176.8(7) . . . . ? C16B C17B C18B N4B -2.3(16) . . . . ? C23B N5B C19B C20B 0.1(9) . . . . ? C23B N5B C19B C13B -175.3(6) . . . . ? N1B C13B C19B N5B -83.9(9) . . . . ? C14B C13B C19B N5B 50.5(11) . . . . ? N1B C13B C19B C20B 100.9(6) . . . . ? C14B C13B C19B C20B -124.8(7) . . . . ? N5B C19B C20B C21B 0.0(5) . . . . ? C13B C19B C20B C21B 174.9(6) . . . . ? C19B C20B C21B C22B 0.0 . . . . ? C20B C21B C22B C23B 0.0 . . . . ? C21B C22B C23B N5B 0.0(4) . . . . ? C19B N5B C23B C22B -0.1(9) . . . . ? F52 P2 F32 F32 -81.1(15) . . . 3_665 ? F62 P2 F32 F32 -174.1(15) . . . 3_665 ? F42 P2 F32 F32 11.5(14) . . . 3_665 ? F22 P2 F32 F32 -123(53) . . . 3_665 ? F12 P2 F32 F32 99.8(14) . . . 3_665 ? _diffrn_measured_fraction_theta_max 0.949 _diffrn_reflns_theta_full 66.00 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 1.907 _refine_diff_density_min -1.128 _refine_diff_density_rms 0.167 _database_code_depnum_ccdc_archive 'CCDC 936497'