# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_coden_Cambridge 241 _journal_volume 34 _journal_page_first 848 _journal_year 2005 _publ_contact_author_name 'Masakazu Hirotsu' _publ_contact_author_address ; Department of Materials Science Graduate School of Science, Osaka City University, Sumiyoshi-ku Sugimoto 3-3-138 Osaka 558-8585 Japan ; _publ_contact_author_email mhiro@sci.osaka-cu.ac.jp _publ_contact_author_fax +81-6-6690-2753 _publ_contact_author_phone +81-6-6605-3146 _publ_contact_letter ; ? ; _publ_requested_journal 'Chem. Lett.' _publ_requested_category ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; ? ; _publ_section_title_footnote ; ? ; # 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 M.Hirotsu N.Ohno T.Nakajima K.Ueno #============================================================================== # CHEMICAL DATA data_2 _database_code_depnum_ccdc_archive 'CCDC 289140' #============================================================================== _audit_creation_date 'September 2, 2003' _audit_creation_method 'by teXsan' _audit_update_record ? #============================================================================== _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C29 H22 O5' _chemical_formula_sum 'C29 H22 O5' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac 'C29 H22 O5' _chemical_formula_weight 450.48 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 8.668(2) _cell_length_b 19.732(2) _cell_length_c 13.264(2) _cell_angle_alpha 90 _cell_angle_beta 91.68(2) _cell_angle_gamma 90 _cell_volume 2267.6(7) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.1 _cell_measurement_theta_max 12.4 _cell_measurement_temperature 295.2 _exptl_crystal_description prismatic _exptl_crystal_colour colorless _exptl_crystal_size_max 0.320 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.120 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.319 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.090 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_crystal_F_000 944.00 #============================================================================== # EXPERIMENTAL DATA _exptl_special_details ;? ; _diffrn_ambient_temperature 295.2 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_source 'sealed X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_collimation '0.5 mm' _diffrn_measurement_device_type 'Rigaku AFC7S' _diffrn_measurement_method \w-2\q _diffrn_detector_area_resol_mean ? # Not in version 2.0.1 _diffrn_reflns_number 5532 _diffrn_reflns_av_R_equivalents 0.032 _diffrn_reflns_av_sigmaI/netI 0.145 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 5200 _reflns_number_gt 1965 _reflns_threshold_expression F>4\s(F) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.2169 _refine_ls_R_factor_gt 0.0596 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.1841 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 0.917 _refine_ls_restrained_S_all 0.917 _refine_ls_restrained_S_obs ? _refine_ls_number_reflns 1965 _refine_ls_number_parameters 396 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment refall _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0743P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.0170 _refine_ls_shift/su_mean 0.001 _refine_diff_density_max 0.39 _refine_diff_density_min -0.20 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0034 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'SHELXS97 (Sheldrick et al., 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick et al., 1997)' _computing_molecular_graphics ? _computing_publication_material 'teXsan Ver. 1.11' #============================================================================== # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.4308(2) 0.5873(1) 0.3107(2) 0.0502(6) Uani 1.00 d . . . O2 O 0.6305(5) 0.8287(2) 0.5897(3) 0.097(1) Uani 1.00 d . . . O3 O 0.8652(3) 0.8024(2) 0.4710(2) 0.102(1) Uani 1.00 d . . . O4 O 0.9992(4) 0.6485(2) 0.5988(3) 0.0909(10) Uani 1.00 d . . . O5 O 0.7465(4) 0.6808(1) 0.6895(2) 0.0950(10) Uani 1.00 d . . . C1 C 0.2617(3) 0.6796(1) 0.3113(2) 0.0437(7) Uani 1.00 d . . . C2 C 0.1256(4) 0.7103(2) 0.2768(3) 0.0585(9) Uani 1.00 d . . . C3 C 0.0327(5) 0.6795(2) 0.2041(3) 0.071(1) Uani 1.00 d . . . C4 C 0.0728(4) 0.6177(2) 0.1653(3) 0.0598(10) Uani 1.00 d . . . C5 C 0.2061(4) 0.5840(2) 0.1971(2) 0.0468(8) Uani 1.00 d . . . C6 C 0.2978(3) 0.6163(2) 0.2709(2) 0.0434(7) Uani 1.00 d . . . C7 C 0.6223(4) 0.5034(2) 0.3172(2) 0.0507(8) Uani 1.00 d . . . C8 C 0.6805(5) 0.4427(2) 0.2811(3) 0.063(1) Uani 1.00 d . . . C9 C 0.6031(5) 0.4067(2) 0.2075(3) 0.070(1) Uani 1.00 d . . . C10 C 0.4660(5) 0.4302(2) 0.1667(3) 0.0608(10) Uani 1.00 d . . . C11 C 0.4016(4) 0.4911(2) 0.1995(2) 0.0484(8) Uani 1.00 d . . . C12 C 0.4826(4) 0.5261(2) 0.2742(2) 0.0454(8) Uani 1.00 d . . . C13 C 0.2501(4) 0.5163(2) 0.1520(2) 0.0516(8) Uani 1.00 d . . . C14 C 0.2705(8) 0.5258(3) 0.0382(3) 0.086(1) Uani 1.00 d . . . C15 C 0.1219(6) 0.4647(2) 0.1718(4) 0.073(1) Uani 1.00 d . . . C16 C 0.5453(5) 0.7901(2) 0.5233(3) 0.066(1) Uani 1.00 d . . . C17 C 0.3904(5) 0.7800(2) 0.5394(3) 0.074(1) Uani 1.00 d . . . C18 C 0.3026(5) 0.7433(2) 0.4728(3) 0.0604(9) Uani 1.00 d . . . C19 C 0.3645(4) 0.7146(1) 0.3863(2) 0.0459(8) Uani 1.00 d . . . C20 C 0.5196(4) 0.7237(2) 0.3705(3) 0.0469(8) Uani 1.00 d . . . C21 C 0.6114(4) 0.7612(2) 0.4383(3) 0.0528(8) Uani 1.00 d . . . C22 C 0.7747(5) 0.7688(2) 0.4189(3) 0.073(1) Uani 1.00 d . . . C23 C 0.9030(4) 0.6135(2) 0.5328(3) 0.0620(10) Uani 1.00 d . . . C24 C 0.9679(5) 0.5824(2) 0.4524(3) 0.072(1) Uani 1.00 d . . . C25 C 0.8733(5) 0.5484(2) 0.3848(3) 0.0627(10) Uani 1.00 d . . . C26 C 0.7138(4) 0.5427(2) 0.3945(2) 0.0498(8) Uani 1.00 d . . . C27 C 0.6521(4) 0.5745(2) 0.4756(3) 0.0525(8) Uani 1.00 d . . . C28 C 0.7447(4) 0.6104(2) 0.5463(2) 0.0542(9) Uani 1.00 d . . . C29 C 0.6722(6) 0.6458(2) 0.6265(3) 0.074(1) Uani 1.00 d . . . H1 H 0.094(3) 0.754(1) 0.302(2) 0.0433(1) Uiso 1.00 calc . . . H2 H -0.063(4) 0.702(2) 0.186(2) 0.0696(1) Uiso 1.00 calc . . . H3 H 0.011(4) 0.598(2) 0.112(2) 0.0770(1) Uiso 1.00 calc . . . H4 H 0.773(4) 0.428(2) 0.308(2) 0.0564(1) Uiso 1.00 calc . . . H5 H 0.648(3) 0.366(2) 0.187(2) 0.0590(1) Uiso 1.00 calc . . . H6 H 0.418(4) 0.406(2) 0.108(3) 0.0725(1) Uiso 1.00 calc . . . H7 H 0.350(5) 0.562(2) 0.023(3) 0.1095(2) Uiso 1.00 calc . . . H8 H 0.285(5) 0.487(2) 0.009(3) 0.0921(2) Uiso 1.00 calc . . . H9 H 0.179(5) 0.543(2) 0.006(3) 0.1175(2) Uiso 1.00 calc . . . H10 H 0.116(4) 0.458(2) 0.245(3) 0.0639(1) Uiso 1.00 calc . . . H11 H 0.149(4) 0.423(2) 0.147(3) 0.0826(2) Uiso 1.00 calc . . . H12 H 0.018(5) 0.479(2) 0.141(3) 0.0831(2) Uiso 1.00 calc . . . H13 H 0.347(4) 0.799(2) 0.600(3) 0.0920(2) Uiso 1.00 calc . . . H14 H 0.193(4) 0.734(2) 0.490(2) 0.0660(1) Uiso 1.00 calc . . . H15 H 0.570(3) 0.704(1) 0.307(2) 0.0555(1) Uiso 1.00 calc . . . H16 H 0.811(4) 0.748(2) 0.358(3) 0.0650(1) Uiso 1.00 calc . . . H17 H 1.098(4) 0.587(1) 0.464(2) 0.0558(1) Uiso 1.00 calc . . . H18 H 0.923(4) 0.526(2) 0.326(3) 0.0922(2) Uiso 1.00 calc . . . H19 H 0.547(3) 0.571(1) 0.490(2) 0.03177(10) Uiso 1.00 calc . . . H20 H 0.547(6) 0.636(2) 0.618(3) 0.1450(2) Uiso 1.00 calc . . . H21 H 0.718(6) 0.832(3) 0.558(4) 0.1229(3) Uiso 1.00 calc . . . H22 H 0.912(4) 0.663(2) 0.634(2) 0.0576(1) Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 O1 0.055(1) 0.044(1) 0.051(1) 0.010(1) -0.009(1) -0.009(1) O2 0.126(3) 0.079(2) 0.084(2) -0.016(2) -0.038(2) -0.019(2) O3 0.083(2) 0.103(2) 0.119(2) -0.034(2) -0.041(2) 0.019(2) O4 0.082(2) 0.082(2) 0.107(2) -0.010(2) -0.033(2) -0.001(2) O5 0.121(3) 0.089(2) 0.074(2) -0.005(2) -0.015(2) -0.010(2) C1 0.042(2) 0.043(2) 0.046(2) -0.002(1) 0.000(1) 0.001(1) C2 0.054(2) 0.051(2) 0.069(2) 0.009(2) -0.009(2) -0.004(2) C3 0.060(3) 0.061(3) 0.091(3) 0.013(2) -0.025(2) -0.001(2) C4 0.059(2) 0.058(2) 0.062(2) 0.000(2) -0.024(2) -0.001(2) C5 0.055(2) 0.043(2) 0.043(2) -0.006(2) -0.002(2) 0.002(1) C6 0.045(2) 0.044(2) 0.041(2) 0.005(1) -0.004(1) 0.006(1) C7 0.050(2) 0.047(2) 0.055(2) 0.007(2) 0.005(2) -0.001(2) C8 0.058(3) 0.052(2) 0.080(3) 0.011(2) 0.003(2) -0.008(2) C9 0.075(3) 0.049(2) 0.087(3) 0.015(2) 0.011(2) -0.019(2) C10 0.073(3) 0.054(2) 0.055(2) 0.002(2) 0.004(2) -0.015(2) C11 0.057(2) 0.046(2) 0.042(2) -0.006(2) 0.007(2) -0.002(1) C12 0.054(2) 0.037(2) 0.046(2) 0.001(2) 0.009(2) -0.002(1) C13 0.064(2) 0.049(2) 0.042(2) -0.002(2) -0.005(2) -0.006(1) C14 0.116(4) 0.099(4) 0.044(2) 0.014(4) -0.006(3) -0.008(3) C15 0.070(3) 0.051(2) 0.098(4) -0.002(2) -0.007(3) -0.012(2) C16 0.094(3) 0.045(2) 0.058(2) -0.002(2) -0.026(2) -0.010(2) C17 0.089(3) 0.071(3) 0.062(3) 0.008(2) 0.000(2) -0.020(2) C18 0.066(2) 0.056(2) 0.059(2) 0.004(2) 0.007(2) -0.010(2) C19 0.057(2) 0.033(2) 0.048(2) 0.004(1) -0.002(2) -0.003(1) C20 0.052(2) 0.041(2) 0.048(2) 0.002(2) 0.000(2) 0.003(1) C21 0.053(2) 0.041(2) 0.063(2) 0.000(2) -0.013(2) 0.008(2) C22 0.074(3) 0.068(3) 0.076(3) -0.009(2) -0.016(2) 0.023(2) C23 0.061(3) 0.050(2) 0.073(3) -0.006(2) -0.019(2) 0.016(2) C24 0.055(3) 0.067(3) 0.092(3) -0.002(2) -0.005(2) 0.009(2) C25 0.059(3) 0.054(2) 0.075(3) 0.004(2) 0.000(2) 0.002(2) C26 0.049(2) 0.046(2) 0.055(2) 0.007(2) -0.003(2) 0.007(2) C27 0.051(2) 0.055(2) 0.051(2) 0.003(2) -0.001(2) 0.008(2) C28 0.067(2) 0.047(2) 0.048(2) 0.003(2) -0.004(2) 0.004(2) C29 0.097(3) 0.065(2) 0.060(2) -0.005(2) -0.013(2) 0.004(2) #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ;? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C6 1.378(4) . . ? O1 C12 1.381(4) . . ? O2 C16 1.364(5) . . ? O3 C22 1.224(5) . . ? O4 C23 1.377(5) . . ? O5 C29 1.249(5) . . ? C1 C2 1.391(4) . . ? C1 C6 1.399(4) . . ? C1 C19 1.486(4) . . ? C2 C3 1.380(5) . . ? C3 C4 1.372(5) . . ? C4 C5 1.388(5) . . ? C5 C6 1.396(4) . . ? C5 C13 1.517(4) . . ? C7 C8 1.390(5) . . ? C7 C12 1.398(4) . . ? C7 C26 1.494(4) . . ? C8 C9 1.368(6) . . ? C9 C10 1.372(6) . . ? C10 C11 1.398(5) . . ? C11 C12 1.383(4) . . ? C11 C13 1.523(5) . . ? C13 C14 1.537(5) . . ? C13 C15 1.536(6) . . ? C16 C17 1.380(6) . . ? C16 C21 1.401(5) . . ? C17 C18 1.357(6) . . ? C18 C19 1.401(5) . . ? C19 C20 1.379(5) . . ? C20 C21 1.395(4) . . ? C21 C22 1.454(6) . . ? C23 C24 1.366(6) . . ? C23 C28 1.391(5) . . ? C24 C25 1.373(6) . . ? C25 C26 1.397(5) . . ? C26 C27 1.367(5) . . ? C27 C28 1.407(5) . . ? C28 C29 1.432(5) . . ? O2 H21 0.88(5) . . ? O4 H22 0.94(3) . . ? C2 H1 0.96(3) . . ? C3 H2 0.96(3) . . ? C4 H3 0.95(3) . . ? C8 H4 0.91(3) . . ? C9 H5 0.93(3) . . ? C10 H6 0.99(3) . . ? C14 H7 1.02(4) . . ? C14 H8 0.87(4) . . ? C14 H9 0.95(5) . . ? C15 H10 0.99(3) . . ? C15 H11 0.91(4) . . ? C15 H12 1.01(4) . . ? C17 H13 0.97(4) . . ? C18 H14 1.00(3) . . ? C20 H15 1.03(3) . . ? C22 H16 0.97(3) . . ? C24 H17 1.14(3) . . ? C25 H18 1.00(4) . . ? C27 H19 0.94(3) . . ? C29 H20 1.11(5) . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag O3 C3 3.396(5) . 4_665 ? O3 C4 3.477(5) . 4_665 ? O5 C22 3.203(5) . 4_565 ? O5 C10 3.469(5) . 3_666 ? O5 C15 3.577(5) . 3_666 ? C9 C29 3.454(6) . 3_666 ? C10 C29 3.377(6) . 3_666 ? C24 C24 3.526(8) . 3_766 ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C6 O1 C12 120.3(2) . . . ? C2 C1 C6 117.4(3) . . . ? C2 C1 C19 120.2(3) . . . ? C6 C1 C19 122.3(3) . . . ? C1 C2 C3 120.7(3) . . . ? C2 C3 C4 120.3(3) . . . ? C3 C4 C5 122.0(3) . . . ? C4 C5 C6 116.5(3) . . . ? C4 C5 C13 121.3(3) . . . ? C6 C5 C13 122.2(3) . . . ? O1 C6 C1 114.7(2) . . . ? O1 C6 C5 122.2(3) . . . ? C1 C6 C5 123.1(3) . . . ? C8 C7 C12 117.0(3) . . . ? C8 C7 C26 119.6(3) . . . ? C12 C7 C26 123.3(3) . . . ? C7 C8 C9 121.3(4) . . . ? C8 C9 C10 120.4(4) . . . ? C9 C10 C11 121.2(3) . . . ? C10 C11 C12 117.0(3) . . . ? C10 C11 C13 120.0(3) . . . ? C12 C11 C13 123.1(3) . . . ? O1 C12 C7 115.1(3) . . . ? O1 C12 C11 121.7(3) . . . ? C7 C12 C11 123.2(3) . . . ? C5 C13 C11 110.4(2) . . . ? C5 C13 C14 108.5(3) . . . ? C5 C13 C15 109.0(3) . . . ? C11 C13 C14 108.9(3) . . . ? C11 C13 C15 109.4(3) . . . ? C14 C13 C15 110.7(4) . . . ? O2 C16 C17 119.4(4) . . . ? O2 C16 C21 121.4(4) . . . ? C17 C16 C21 119.2(3) . . . ? C16 C17 C18 120.4(4) . . . ? C17 C18 C19 121.9(4) . . . ? C1 C19 C18 120.0(3) . . . ? C1 C19 C20 121.8(3) . . . ? C18 C19 C20 118.0(3) . . . ? C19 C20 C21 120.8(3) . . . ? C16 C21 C20 119.7(3) . . . ? C16 C21 C22 121.5(3) . . . ? C20 C21 C22 118.8(3) . . . ? O3 C22 C21 124.6(4) . . . ? O4 C23 C24 117.8(4) . . . ? O4 C23 C28 121.5(3) . . . ? C24 C23 C28 120.7(3) . . . ? C23 C24 C25 118.6(4) . . . ? C24 C25 C26 123.5(4) . . . ? C7 C26 C25 119.0(3) . . . ? C7 C26 C27 124.5(3) . . . ? C25 C26 C27 116.6(3) . . . ? C26 C27 C28 121.7(3) . . . ? C23 C28 C27 118.9(3) . . . ? C23 C28 C29 122.0(3) . . . ? C27 C28 C29 119.1(3) . . . ? O5 C29 C28 122.5(4) . . . ? C16 O2 H21 101(4) . . . ? C23 O4 H22 89(2) . . . ? C3 C2 H1 118.1(16) . . . ? C1 C2 H1 121.3(16) . . . ? C4 C3 H2 123(2) . . . ? C2 C3 H2 117(2) . . . ? C3 C4 H3 120(2) . . . ? C5 C4 H3 118(2) . . . ? C9 C8 H4 121(2) . . . ? C7 C8 H4 117(2) . . . ? C8 C9 H5 116.8(19) . . . ? C10 C9 H5 122.8(19) . . . ? C9 C10 H6 119.2(19) . . . ? C11 C10 H6 119.3(19) . . . ? C13 C14 H7 112(2) . . . ? C13 C14 H8 110(3) . . . ? H7 C14 H8 115(4) . . . ? C13 C14 H9 111(3) . . . ? H7 C14 H9 103(4) . . . ? H8 C14 H9 104(4) . . . ? C13 C15 H10 108.8(19) . . . ? C13 C15 H11 109(2) . . . ? H10 C15 H11 105(3) . . . ? C13 C15 H12 113(2) . . . ? H10 C15 H12 111(3) . . . ? H11 C15 H12 109(3) . . . ? C18 C17 H13 121(2) . . . ? C16 C17 H13 119(2) . . . ? C17 C18 H14 117.9(18) . . . ? C19 C18 H14 120.0(18) . . . ? C19 C20 H15 121.0(16) . . . ? C21 C20 H15 118.2(16) . . . ? O3 C22 H16 119(2) . . . ? C21 C22 H16 116(2) . . . ? C23 C24 H17 106.5(15) . . . ? C25 C24 H17 134.5(15) . . . ? C24 C25 H18 117(2) . . . ? C26 C25 H18 119(2) . . . ? C26 C27 H19 122.3(16) . . . ? C28 C27 H19 115.8(16) . . . ? O5 C29 H20 130(3) . . . ? C28 C29 H20 107(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 O1 C6 C1 C2 -177.6(3) . . . . ? O1 C6 C1 C19 3.8(4) . . . . ? O1 C6 C5 C4 178.2(3) . . . . ? O1 C6 C5 C13 -2.8(4) . . . . ? O1 C12 C7 C8 -178.6(3) . . . . ? O1 C12 C7 C26 -2.1(4) . . . . ? O1 C12 C11 C10 178.8(3) . . . . ? O1 C12 C11 C13 -0.3(5) . . . . ? O2 C16 C17 C18 178.1(3) . . . . ? O2 C16 C21 C20 -178.1(3) . . . . ? O2 C16 C21 C22 2.4(5) . . . . ? O3 C22 C21 C16 -3.2(6) . . . . ? O3 C22 C21 C20 177.4(4) . . . . ? O4 C23 C24 C25 -178.7(3) . . . . ? O4 C23 C28 C27 179.2(3) . . . . ? O4 C23 C28 C29 3.0(5) . . . . ? O5 C29 C28 C23 -0.9(6) . . . . ? O5 C29 C28 C27 -177.1(3) . . . . ? C1 C2 C3 C4 0.6(6) . . . . ? C1 C6 O1 C12 -177.3(3) . . . . ? C1 C6 C5 C4 -0.9(5) . . . . ? C1 C6 C5 C13 178.1(3) . . . . ? C1 C19 C18 C17 -175.0(3) . . . . ? C1 C19 C20 C21 175.0(3) . . . . ? C2 C1 C6 C5 1.5(4) . . . . ? C2 C1 C19 C18 48.0(4) . . . . ? C2 C1 C19 C20 -127.7(3) . . . . ? C2 C3 C4 C5 0.1(6) . . . . ? C3 C2 C1 C6 -1.3(5) . . . . ? C3 C2 C1 C19 177.3(3) . . . . ? C3 C4 C5 C6 0.0(5) . . . . ? C3 C4 C5 C13 -178.9(3) . . . . ? C4 C5 C13 C11 179.4(3) . . . . ? C4 C5 C13 C14 60.2(5) . . . . ? C4 C5 C13 C15 -60.4(4) . . . . ? C5 C6 O1 C12 3.6(4) . . . . ? C5 C6 C1 C19 -177.1(3) . . . . ? C5 C13 C11 C10 -178.1(3) . . . . ? C5 C13 C11 C12 1.0(4) . . . . ? C6 O1 C12 C7 177.1(3) . . . . ? C6 O1 C12 C11 -2.0(4) . . . . ? C6 C1 C19 C18 -133.5(3) . . . . ? C6 C1 C19 C20 50.8(4) . . . . ? C6 C5 C13 C11 0.5(4) . . . . ? C6 C5 C13 C14 -118.7(4) . . . . ? C6 C5 C13 C15 120.7(4) . . . . ? C7 C8 C9 C10 0.7(6) . . . . ? C7 C12 C11 C10 -0.2(5) . . . . ? C7 C12 C11 C13 -179.4(3) . . . . ? C7 C26 C25 C24 -178.9(3) . . . . ? C7 C26 C27 C28 179.4(3) . . . . ? C8 C7 C12 C11 0.5(5) . . . . ? C8 C7 C26 C25 41.2(5) . . . . ? C8 C7 C26 C27 -139.0(4) . . . . ? C8 C9 C10 C11 -0.4(6) . . . . ? C9 C8 C7 C12 -0.7(5) . . . . ? C9 C8 C7 C26 -177.4(3) . . . . ? C9 C10 C11 C12 0.2(5) . . . . ? C9 C10 C11 C13 179.4(3) . . . . ? C10 C11 C13 C14 -59.1(4) . . . . ? C10 C11 C13 C15 61.9(4) . . . . ? C11 C12 C7 C26 177.0(3) . . . . ? C12 C7 C26 C25 -135.2(3) . . . . ? C12 C7 C26 C27 44.5(5) . . . . ? C12 C11 C13 C14 120.0(4) . . . . ? C12 C11 C13 C15 -119.0(4) . . . . ? C16 C17 C18 C19 0.1(6) . . . . ? C16 C21 C20 C19 -0.1(5) . . . . ? C17 C16 C21 C20 1.0(5) . . . . ? C17 C16 C21 C22 -178.5(3) . . . . ? C17 C18 C19 C20 0.8(5) . . . . ? C18 C17 C16 C21 -1.0(6) . . . . ? C18 C19 C20 C21 -0.8(4) . . . . ? C19 C20 C21 C22 179.4(3) . . . . ? C23 C24 C25 C26 -1.2(6) . . . . ? C23 C28 C27 C26 0.2(5) . . . . ? C24 C23 C28 C27 0.0(5) . . . . ? C24 C23 C28 C29 -176.2(3) . . . . ? C24 C25 C26 C27 1.3(5) . . . . ? C25 C24 C23 C28 0.5(6) . . . . ? C25 C26 C27 C28 -0.8(5) . . . . ? C26 C27 C28 C29 176.5(3) . . . . ? C26 C27 C28 C29 176.5(3) . . . . ? #============================================================================== #END data_3 _database_code_depnum_ccdc_archive 'CCDC 289141' #============================================================================== _audit_creation_date 'September 22, 2003' _audit_creation_method 'by teXsan' _audit_update_record ? # CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety 'C77 H89 F12 N4 Mn2 O13.50 Sb2' _chemical_formula_sum 'C77 H89 F12 N4 Mn2 O13.50 Sb2' _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_iupac 'C77 H89 F12 N4 Mn2 O13.50 Sb2' _chemical_formula_weight 1867.93 _chemical_melting_point ? _chemical_absolute_configuration ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.8627(7) _cell_length_b 13.0340(5) _cell_length_c 19.6598(9) _cell_angle_alpha 90 _cell_angle_beta 90.244(2) _cell_angle_gamma 90 _cell_volume 4064.7(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 27294 _cell_measurement_theta_min 1.3 _cell_measurement_theta_max 32.0 _cell_measurement_temperature 113.2 _exptl_crystal_description prismatic _exptl_crystal_colour brown _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.170 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.526 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.050 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_crystal_F_000 1894.00 #============================================================================== # EXPERIMENTAL DATA _exptl_special_details ;? ; _diffrn_ambient_temperature 113.2 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_source 'rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_collimation '0.3 mm' _diffrn_measurement_device_type 'Rigaku RAXIS-IV' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 30442 _diffrn_reflns_av_R_equivalents 0.0395 _diffrn_reflns_av_sigmaI/netI 0.0374 _diffrn_reflns_theta_min 1.28 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measured_fraction_theta_full 0.973 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? #============================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _reflns_number_total 17925 _reflns_number_gt 16703 _reflns_threshold_expression F>4\s(F) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0538 _refine_ls_R_factor_gt 0.0511 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.1466 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.042 _refine_ls_restrained_S_obs ? _refine_ls_number_reflns 17925 _refine_ls_number_parameters 1004 _refine_ls_number_restraints ? _refine_ls_number_constraints ? _refine_ls_hydrogen_treatment constr _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.0999P)^2^+2.3946P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.002 _refine_diff_density_max 2.031 _refine_diff_density_min -1.282 _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0097(5) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.01(1) _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Mn Mn 0.337 0.728 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Sb Sb -0.587 1.546 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; _computing_data_collection 'CrystalClear (Rigaku Corp., 2000)' _computing_cell_refinement 'CrystalClear (Rigaku Corp., 2000)' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution 'SHELXS97 (Sheldrick et al., 1997)' _computing_structure_refinement 'SHELXL97 (Sheldrick et al., 1997)' _computing_molecular_graphics ? _computing_publication_material 'teXsan Ver. 1.11' #============================================================================== # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sb1 Sb 0.66123(2) 0.96392(2) 0.05610(2) 0.0366(1) Uani 1.00 d . . . Sb2 Sb 0.83626(2) 0.86294(3) 0.44733(2) 0.0438(1) Uani 1.00 d . . . Mn1 Mn 0.08626(4) 0.40198(4) 0.25636(3) 0.0206(1) Uani 1.00 d . . . Mn2 Mn 0.40517(4) 0.43285(4) 0.23530(3) 0.0205(1) Uani 1.00 d . . . F1 F 0.5935(2) 1.0588(3) 0.0093(2) 0.0570(9) Uani 1.00 d . . . F2 F 0.7133(3) 0.9255(3) -0.0262(2) 0.069(1) Uani 1.00 d . . . F3 F 0.7305(3) 0.8701(3) 0.1042(3) 0.073(1) Uani 1.00 d . . . F4 F 0.6107(2) 1.0044(3) 0.1374(2) 0.0492(8) Uani 1.00 d . . . F5 F 0.5806(3) 0.8621(4) 0.0429(3) 0.078(1) Uani 1.00 d . . . F6 F 0.7434(2) 1.0665(3) 0.0678(2) 0.0466(8) Uani 1.00 d . . . F7 F 0.7625(4) 0.9647(4) 0.4157(3) 0.089(2) Uani 1.00 d . . . F8 F 0.8652(4) 0.8292(4) 0.3576(2) 0.100(2) Uani 1.00 d . . . F9 F 0.9072(2) 0.7583(3) 0.4790(2) 0.063(1) Uani 1.00 d . . . F10 F 0.8088(3) 0.8955(4) 0.5376(2) 0.064(1) Uani 1.00 d . . . F11 F 0.7481(2) 0.7682(3) 0.4443(2) 0.061(1) Uani 1.00 d . . . F12 F 0.9246(3) 0.9577(4) 0.4510(3) 0.092(2) Uani 1.00 d . . . O1 O 0.1253(2) 0.4757(2) 0.1802(1) 0.0241(6) Uani 1.00 d . . . O2 O 0.1647(2) 0.2943(2) 0.2438(1) 0.0223(5) Uani 1.00 d . . . O3 O 0.3325(2) 0.5467(2) 0.2506(1) 0.0236(6) Uani 1.00 d . . . O4 O 0.3588(2) 0.3551(2) 0.3070(1) 0.0237(5) Uani 1.00 d . . . O5 O 0.1821(2) 0.9145(2) 0.0997(2) 0.0262(6) Uani 1.00 d . . . O6 O 0.3126(2) -0.0753(2) 0.3932(2) 0.0259(6) Uani 1.00 d . . . O7 O -0.0160(2) 0.3194(3) 0.1947(2) 0.0301(7) Uani 1.00 d . . . O8 O 0.5080(2) 0.4931(3) 0.3038(2) 0.0316(7) Uani 1.00 d . . . O9 O 0.1838(2) 0.4851(2) 0.3221(2) 0.0262(6) Uani 1.00 d . . . O10 O 0.3060(2) 0.3629(3) 0.1648(2) 0.0275(6) Uani 1.00 d . . . O11 O 0.5889(4) 0.6618(3) 0.2605(2) 0.084(2) Uani 1.00 d . . . O12 O -0.0193(3) 0.1079(4) 0.1920(2) 0.060(1) Uani 1.00 d . . . O13 O 0.7691(5) 0.7327(6) 0.2338(4) 0.049(2) Uani 0.50 d P . . O14 O 0.8231(7) 0.820(1) 0.2125(7) 0.093(4) Uani 0.50 d P . . O15 O -0.156(1) 0.019(2) 0.2638(9) 0.12752(7) Uiso 0.50 d P . . N1 N -0.0046(2) 0.5044(3) 0.2746(2) 0.0250(7) Uani 1.00 d . . . N2 N 0.0396(2) 0.3385(3) 0.3398(2) 0.0231(7) Uani 1.00 d . . . N3 N 0.4697(2) 0.5081(3) 0.1639(2) 0.0213(6) Uani 1.00 d . . . N4 N 0.4798(2) 0.3173(3) 0.2065(2) 0.0234(7) Uani 1.00 d . . . C1 C 0.1042(2) 0.5690(3) 0.1596(2) 0.0211(7) Uani 1.00 d . . . C2 C 0.1506(2) 0.6129(3) 0.1052(2) 0.0216(7) Uani 1.00 d . . . C3 C 0.1306(3) 0.7096(3) 0.0817(2) 0.0238(8) Uani 1.00 d . . . C4 C 0.0634(3) 0.7675(3) 0.1090(2) 0.0230(8) Uani 1.00 d . . . C5 C 0.0180(3) 0.7243(3) 0.1612(2) 0.0259(8) Uani 1.00 d . . . C6 C 0.0379(3) 0.6264(3) 0.1883(2) 0.0237(8) Uani 1.00 d . . . C7 C -0.0140(3) 0.5910(3) 0.2433(2) 0.0255(8) Uani 1.00 d . . . C8 C 0.1664(2) 0.2024(3) 0.2733(2) 0.0180(7) Uani 1.00 d . . . C9 C 0.2280(2) 0.1315(3) 0.2530(2) 0.0192(7) Uani 1.00 d . . . C10 C 0.2321(2) 0.0361(3) 0.2823(2) 0.0204(7) Uani 1.00 d . . . C11 C 0.1722(2) 0.0019(3) 0.3310(2) 0.0217(7) Uani 1.00 d . . . C12 C 0.1134(3) 0.0730(3) 0.3525(2) 0.0244(8) Uani 1.00 d . . . C13 C 0.1102(3) 0.1734(3) 0.3259(2) 0.0224(8) Uani 1.00 d . . . C14 C 0.0523(3) 0.2432(3) 0.3576(2) 0.0240(8) Uani 1.00 d . . . C15 C -0.0663(2) 0.4686(3) 0.3261(2) 0.0285(8) Uani 1.00 d . . . C16 C -0.1201(3) 0.5516(4) 0.3586(3) 0.0327(10) Uani 1.00 d . . . C17 C -0.1758(3) 0.5044(4) 0.4134(3) 0.040(1) Uani 1.00 d . . . C18 C -0.1246(3) 0.4447(4) 0.4649(3) 0.041(1) Uani 1.00 d . . . C19 C -0.0726(3) 0.3601(4) 0.4315(2) 0.0337(10) Uani 1.00 d . . . C20 C -0.0152(3) 0.4095(3) 0.3789(2) 0.0256(8) Uani 1.00 d . . . C21 C 0.3304(3) 0.6368(3) 0.2186(2) 0.0219(7) Uani 1.00 d . . . C22 C 0.2675(3) 0.7076(3) 0.2366(2) 0.0228(8) Uani 1.00 d . . . C23 C 0.2635(2) 0.8034(3) 0.2059(2) 0.0214(7) Uani 1.00 d . . . C24 C 0.3238(2) 0.8347(3) 0.1581(2) 0.0206(7) Uani 1.00 d . . . C25 C 0.3848(3) 0.7655(3) 0.1392(2) 0.0226(8) Uani 1.00 d . . . C26 C 0.3889(3) 0.6655(3) 0.1681(2) 0.0238(8) Uani 1.00 d . . . C27 C 0.4555(3) 0.6012(3) 0.1437(2) 0.0262(8) Uani 1.00 d . . . C28 C 0.3842(2) 0.2656(3) 0.3314(2) 0.0211(7) Uani 1.00 d . . . C29 C 0.3433(2) 0.2269(3) 0.3891(2) 0.0208(7) Uani 1.00 d . . . C30 C 0.3656(3) 0.1329(3) 0.4162(2) 0.0224(8) Uani 1.00 d . . . C31 C 0.4304(2) 0.0717(3) 0.3873(2) 0.0220(8) Uani 1.00 d . . . C32 C 0.4713(3) 0.1094(3) 0.3314(2) 0.0239(8) Uani 1.00 d . . . C33 C 0.4491(3) 0.2051(3) 0.3019(2) 0.0232(8) Uani 1.00 d . . . C34 C 0.4909(3) 0.2332(3) 0.2395(2) 0.0254(8) Uani 1.00 d . . . C35 C 0.5465(2) 0.4514(3) 0.1424(2) 0.0224(7) Uani 1.00 d . . . C36 C 0.5875(3) 0.4861(3) 0.0766(2) 0.0280(9) Uani 1.00 d . . . C37 C 0.6630(3) 0.4168(4) 0.0614(2) 0.0309(9) Uani 1.00 d . . . C38 C 0.6382(3) 0.3041(3) 0.0578(2) 0.0301(8) Uani 1.00 d . . . C39 C 0.5980(3) 0.2687(3) 0.1250(2) 0.0261(8) Uani 1.00 d . . . C40 C 0.5220(2) 0.3382(3) 0.1405(2) 0.0224(7) Uani 1.00 d . . . C41 C 0.0413(2) 0.8698(3) 0.0807(2) 0.0222(7) Uani 1.00 d . . . C42 C -0.0394(3) 0.8962(4) 0.0602(2) 0.0276(8) Uani 1.00 d . . . C43 C -0.0561(3) 0.9927(4) 0.0316(2) 0.0305(9) Uani 1.00 d . . . C44 C 0.0098(3) 1.0626(3) 0.0229(2) 0.0278(8) Uani 1.00 d . . . C45 C 0.0921(3) 1.0408(3) 0.0454(2) 0.0219(8) Uani 1.00 d . . . C46 C 0.1052(2) 0.9441(3) 0.0737(2) 0.0210(7) Uani 1.00 d . . . C47 C 0.3225(3) 0.9405(3) 0.1278(2) 0.0228(7) Uani 1.00 d . . . C48 C 0.3959(3) 0.9999(3) 0.1246(2) 0.0259(8) Uani 1.00 d . . . C49 C 0.3931(3) 1.0972(3) 0.0939(2) 0.0288(9) Uani 1.00 d . . . C50 C 0.3189(3) 1.1356(3) 0.0670(2) 0.0252(8) Uani 1.00 d . . . C51 C 0.2438(3) 1.0770(3) 0.0678(2) 0.0218(7) Uani 1.00 d . . . C52 C 0.2493(2) 0.9814(3) 0.0992(2) 0.0214(7) Uani 1.00 d . . . C53 C 0.1631(2) 1.1176(3) 0.0358(2) 0.0225(8) Uani 1.00 d . . . C54 C 0.1773(3) 1.1355(4) -0.0414(2) 0.0305(9) Uani 1.00 d . . . C55 C 0.1386(3) 1.2206(3) 0.0694(3) 0.0286(9) Uani 1.00 d . . . C56 C 0.1735(3) -0.1037(3) 0.3604(2) 0.0229(7) Uani 1.00 d . . . C57 C 0.1012(3) -0.1643(3) 0.3600(2) 0.0280(9) Uani 1.00 d . . . C58 C 0.1017(3) -0.2605(4) 0.3907(2) 0.0293(9) Uani 1.00 d . . . C59 C 0.1750(3) -0.2979(3) 0.4218(2) 0.0286(9) Uani 1.00 d . . . C60 C 0.2492(3) -0.2395(3) 0.4230(2) 0.0231(8) Uani 1.00 d . . . C61 C 0.2455(3) -0.1424(3) 0.3918(2) 0.0226(7) Uani 1.00 d . . . C62 C 0.4511(3) -0.0302(3) 0.4164(2) 0.0253(8) Uani 1.00 d . . . C63 C 0.5322(3) -0.0558(4) 0.4398(2) 0.0274(8) Uani 1.00 d . . . C64 C 0.5470(3) -0.1508(4) 0.4701(2) 0.0301(9) Uani 1.00 d . . . C65 C 0.4814(3) -0.2208(3) 0.4768(2) 0.0280(9) Uani 1.00 d . . . C66 C 0.4005(3) -0.2006(3) 0.4519(2) 0.0241(8) Uani 1.00 d . . . C67 C 0.3876(3) -0.1052(3) 0.4211(2) 0.0227(8) Uani 1.00 d . . . C68 C 0.3282(3) -0.2779(3) 0.4597(2) 0.0259(8) Uani 1.00 d . . . C69 C 0.3543(3) -0.3819(4) 0.4292(3) 0.0327(10) Uani 1.00 d . . . C70 C 0.3103(3) -0.2901(4) 0.5362(2) 0.0328(9) Uani 1.00 d . . . C71 C -0.0512(3) 0.3643(4) 0.1336(3) 0.039(1) Uani 1.00 d . . . C72 C -0.1237(4) 0.3072(5) 0.1065(3) 0.050(1) Uani 1.00 d . . . C73 C 0.5417(4) 0.4459(5) 0.3636(3) 0.051(1) Uani 1.00 d . . . C74 C 0.5942(3) 0.5146(5) 0.4057(3) 0.042(1) Uani 1.00 d . . . C75 C 0.548(1) 0.7462(7) 0.2950(5) 0.146(6) Uani 1.00 d . . . C76 C 0.5573(6) 0.8426(6) 0.2560(4) 0.082(2) Uani 1.00 d . . . C77 C -0.080(1) 0.044(2) 0.2269(10) 0.08512(6) Uiso 0.50 d P . . C78 C -0.133(2) 0.117(2) 0.274(1) 0.1236(1) Uiso 0.50 d P . . H1 H 0.1954 0.5756 0.0850 0.0262 Uiso 1.00 calc . . . H2 H 0.1631 0.7383 0.0460 0.0290 Uiso 1.00 calc . . . H3 H -0.0282 0.7612 0.1796 0.0315 Uiso 1.00 calc . . . H4 H -0.0586 0.6344 0.2577 0.0310 Uiso 1.00 calc . . . H5 H 0.2673 0.1498 0.2188 0.0234 Uiso 1.00 calc . . . H6 H 0.2766 -0.0087 0.2697 0.0248 Uiso 1.00 calc . . . H7 H 0.0739 0.0537 0.3863 0.0296 Uiso 1.00 calc . . . H8 H 0.0206 0.2179 0.3949 0.0293 Uiso 1.00 calc . . . H9 H -0.1032 0.4213 0.3044 0.0346 Uiso 1.00 calc . . . H10 H -0.0847 0.6021 0.3785 0.0395 Uiso 1.00 calc . . . H11 H -0.1547 0.5826 0.3247 0.0395 Uiso 1.00 calc . . . H12 H -0.2054 0.5576 0.4360 0.0481 Uiso 1.00 calc . . . H13 H -0.2152 0.4592 0.3923 0.0481 Uiso 1.00 calc . . . H14 H -0.0875 0.4906 0.4878 0.0494 Uiso 1.00 calc . . . H15 H -0.1618 0.4145 0.4970 0.0494 Uiso 1.00 calc . . . H16 H -0.0396 0.3257 0.4648 0.0408 Uiso 1.00 calc . . . H17 H -0.1090 0.3122 0.4097 0.0408 Uiso 1.00 calc . . . H18 H 0.0203 0.4570 0.4020 0.0312 Uiso 1.00 calc . . . H19 H 0.2273 0.6896 0.2702 0.0277 Uiso 1.00 calc . . . H20 H 0.2189 0.8489 0.2175 0.0260 Uiso 1.00 calc . . . H21 H 0.4251 0.7850 0.1060 0.0273 Uiso 1.00 calc . . . H22 H 0.4920 0.6288 0.1101 0.0317 Uiso 1.00 calc . . . H23 H 0.2999 0.2661 0.4099 0.0254 Uiso 1.00 calc . . . H24 H 0.3367 0.1084 0.4552 0.0272 Uiso 1.00 calc . . . H25 H 0.5157 0.0704 0.3119 0.0290 Uiso 1.00 calc . . . H26 H 0.5300 0.1854 0.2212 0.0308 Uiso 1.00 calc . . . H27 H 0.5872 0.4594 0.1776 0.0271 Uiso 1.00 calc . . . H28 H 0.5478 0.4816 0.0404 0.0339 Uiso 1.00 calc . . . H29 H 0.6061 0.5551 0.0812 0.0339 Uiso 1.00 calc . . . H30 H 0.6865 0.4365 0.0191 0.0373 Uiso 1.00 calc . . . H31 H 0.7039 0.4254 0.0964 0.0373 Uiso 1.00 calc . . . H32 H 0.5988 0.2946 0.0219 0.0364 Uiso 1.00 calc . . . H33 H 0.6871 0.2640 0.0494 0.0364 Uiso 1.00 calc . . . H34 H 0.5799 0.1996 0.1208 0.0317 Uiso 1.00 calc . . . H35 H 0.6382 0.2738 0.1608 0.0317 Uiso 1.00 calc . . . H36 H 0.4816 0.3290 0.1052 0.0273 Uiso 1.00 calc . . . H37 H -0.0841 0.8484 0.0656 0.0334 Uiso 1.00 calc . . . H38 H -0.1118 1.0106 0.0183 0.0372 Uiso 1.00 calc . . . H39 H -0.0013 1.1263 0.0013 0.0338 Uiso 1.00 calc . . . H40 H 0.4474 0.9744 0.1430 0.0313 Uiso 1.00 calc . . . H41 H 0.4430 1.1374 0.0916 0.0350 Uiso 1.00 calc . . . H42 H 0.3184 1.2024 0.0476 0.0305 Uiso 1.00 calc . . . H43 H 0.2214 1.1839 -0.0475 0.0369 Uiso 1.00 calc . . . H44 H 0.1923 1.0725 -0.0624 0.0369 Uiso 1.00 calc . . . H45 H 0.1269 1.1610 -0.0615 0.0369 Uiso 1.00 calc . . . H46 H 0.1831 1.2686 0.0639 0.0347 Uiso 1.00 calc . . . H47 H 0.0888 1.2465 0.0487 0.0347 Uiso 1.00 calc . . . H48 H 0.1289 1.2100 0.1167 0.0347 Uiso 1.00 calc . . . H49 H 0.0513 -0.1397 0.3386 0.0338 Uiso 1.00 calc . . . H50 H 0.0519 -0.3011 0.3906 0.0353 Uiso 1.00 calc . . . H51 H 0.1745 -0.3639 0.4424 0.0347 Uiso 1.00 calc . . . H52 H 0.5771 -0.0081 0.4350 0.0331 Uiso 1.00 calc . . . H53 H 0.6019 -0.1677 0.4862 0.0365 Uiso 1.00 calc . . . H54 H 0.4920 -0.2843 0.4990 0.0338 Uiso 1.00 calc . . . H55 H 0.3099 -0.4300 0.4351 0.0395 Uiso 1.00 calc . . . H56 H 0.3656 -0.3738 0.3822 0.0395 Uiso 1.00 calc . . . H57 H 0.4036 -0.4061 0.4518 0.0395 Uiso 1.00 calc . . . H58 H 0.2944 -0.2256 0.5547 0.0395 Uiso 1.00 calc . . . H59 H 0.2659 -0.3380 0.5424 0.0395 Uiso 1.00 calc . . . H60 H 0.3596 -0.3142 0.5587 0.0395 Uiso 1.00 calc . . . H61 H -0.0689 0.4322 0.1437 0.0466 Uiso 1.00 calc . . . H62 H -0.0086 0.3661 0.0999 0.0466 Uiso 1.00 calc . . . H63 H -0.1671 0.3050 0.1396 0.0608 Uiso 1.00 calc . . . H64 H -0.1442 0.3403 0.0667 0.0608 Uiso 1.00 calc . . . H65 H -0.1068 0.2392 0.0955 0.0608 Uiso 1.00 calc . . . H66 H 0.4961 0.4223 0.3906 0.0619 Uiso 1.00 calc . . . H67 H 0.5753 0.3891 0.3502 0.0619 Uiso 1.00 calc . . . H68 H 0.6141 0.4787 0.4445 0.0506 Uiso 1.00 calc . . . H69 H 0.6408 0.5381 0.3797 0.0506 Uiso 1.00 calc . . . H70 H 0.5615 0.5719 0.4198 0.0506 Uiso 1.00 calc . . . H71 H 0.4896 0.7306 0.3001 0.1761 Uiso 1.00 calc . . . H72 H 0.5727 0.7543 0.3390 0.1761 Uiso 1.00 calc . . . H73 H 0.6152 0.8583 0.2514 0.0986 Uiso 1.00 calc . . . H74 H 0.5322 0.8344 0.2124 0.0986 Uiso 1.00 calc . . . H75 H 0.5296 0.8967 0.2796 0.0986 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Sb1 0.0305(2) 0.0336(2) 0.0458(2) -0.0007(1) 0.0133(1) -0.0095(1) Sb2 0.0452(2) 0.0428(2) 0.0436(2) 0.0131(2) 0.0179(2) 0.0041(1) Mn1 0.0209(3) 0.0169(3) 0.0239(3) 0.0024(2) 0.0088(2) 0.0026(2) Mn2 0.0213(3) 0.0163(3) 0.0240(3) 0.0016(2) 0.0075(2) 0.0025(2) F1 0.046(2) 0.069(2) 0.055(2) -0.002(2) -0.011(2) -0.001(2) F2 0.073(2) 0.069(3) 0.066(2) -0.009(2) 0.034(2) -0.031(2) F3 0.066(2) 0.048(2) 0.106(3) 0.029(2) 0.020(2) 0.010(2) F4 0.047(2) 0.053(2) 0.048(2) 0.006(1) 0.017(1) -0.001(1) F5 0.068(3) 0.056(3) 0.110(4) -0.023(2) 0.020(2) -0.019(3) F6 0.034(1) 0.042(2) 0.064(2) -0.001(1) 0.008(1) -0.009(2) F7 0.119(4) 0.065(3) 0.084(3) 0.047(3) -0.013(3) -0.003(2) F8 0.155(5) 0.086(4) 0.059(3) 0.035(4) 0.049(3) 0.005(2) F9 0.043(2) 0.051(2) 0.095(3) 0.006(2) -0.002(2) 0.009(2) F10 0.066(2) 0.075(3) 0.050(2) -0.004(2) 0.017(2) -0.013(2) F11 0.042(2) 0.068(3) 0.075(3) 0.008(2) 0.000(2) -0.018(2) F12 0.081(3) 0.055(2) 0.139(4) -0.015(2) 0.057(3) 0.014(3) O1 0.025(1) 0.018(1) 0.029(1) 0.003(1) 0.008(1) 0.005(1) O2 0.022(1) 0.019(1) 0.026(1) 0.003(1) 0.008(1) 0.007(1) O3 0.029(1) 0.017(1) 0.024(1) 0.000(1) 0.009(1) 0.001(1) O4 0.026(1) 0.017(1) 0.028(1) 0.005(1) 0.010(1) 0.005(1) O5 0.022(1) 0.019(1) 0.037(2) -0.002(1) -0.003(1) 0.007(1) O6 0.027(1) 0.018(1) 0.032(1) -0.002(1) -0.001(1) 0.005(1) O7 0.029(1) 0.029(2) 0.032(2) 0.001(1) 0.000(1) 0.000(1) O8 0.035(2) 0.033(2) 0.027(1) -0.006(1) -0.001(1) 0.005(1) O9 0.025(1) 0.024(1) 0.029(1) -0.002(1) 0.007(1) -0.002(1) O10 0.024(1) 0.029(2) 0.029(1) -0.003(1) 0.006(1) -0.002(1) O11 0.169(6) 0.031(2) 0.051(3) -0.029(3) -0.021(3) 0.007(2) O12 0.076(3) 0.045(2) 0.057(3) -0.001(2) 0.004(2) -0.002(2) O13 0.057(4) 0.035(4) 0.054(4) 0.001(3) -0.016(4) 0.013(3) O14 0.058(6) 0.089(9) 0.13(1) 0.007(6) 0.022(6) -0.006(8) N1 0.023(2) 0.023(2) 0.029(2) 0.003(1) 0.013(1) 0.002(1) N2 0.025(2) 0.020(2) 0.025(2) 0.003(1) 0.012(1) 0.003(1) N3 0.023(1) 0.018(2) 0.023(2) 0.003(1) 0.005(1) 0.003(1) N4 0.023(2) 0.018(2) 0.029(2) 0.003(1) 0.006(1) 0.000(1) C1 0.021(2) 0.017(2) 0.025(2) -0.002(1) -0.001(1) 0.004(1) C2 0.023(2) 0.021(2) 0.021(2) -0.002(1) 0.005(1) 0.001(1) C3 0.026(2) 0.023(2) 0.022(2) -0.002(2) 0.003(2) 0.001(1) C4 0.026(2) 0.019(2) 0.024(2) -0.002(1) 0.000(1) 0.003(1) C5 0.025(2) 0.023(2) 0.030(2) 0.002(1) 0.006(2) 0.000(2) C6 0.023(2) 0.021(2) 0.028(2) -0.001(1) 0.007(1) 0.000(1) C7 0.024(2) 0.021(2) 0.032(2) 0.006(1) 0.011(2) 0.004(2) C8 0.021(2) 0.013(2) 0.020(2) 0.002(1) 0.006(1) 0.001(1) C9 0.019(2) 0.019(2) 0.020(2) -0.001(1) 0.007(1) 0.000(1) C10 0.022(2) 0.019(2) 0.020(2) -0.001(1) 0.005(1) -0.003(1) C11 0.023(2) 0.019(2) 0.023(2) -0.004(1) 0.003(1) 0.003(1) C12 0.023(2) 0.023(2) 0.027(2) 0.001(1) 0.008(2) 0.004(2) C13 0.023(2) 0.019(2) 0.025(2) 0.001(1) 0.006(1) 0.000(1) C14 0.026(2) 0.018(2) 0.028(2) 0.002(1) 0.008(2) 0.007(1) C15 0.025(2) 0.026(2) 0.035(2) 0.003(2) 0.017(2) 0.004(2) C16 0.026(2) 0.029(2) 0.043(2) 0.007(2) 0.018(2) 0.006(2) C17 0.033(2) 0.035(2) 0.052(3) 0.009(2) 0.028(2) 0.011(2) C18 0.044(3) 0.040(3) 0.040(2) 0.010(2) 0.024(2) 0.006(2) C19 0.037(2) 0.027(2) 0.037(2) 0.008(2) 0.021(2) 0.006(2) C20 0.030(2) 0.022(2) 0.026(2) 0.005(1) 0.013(1) 0.002(1) C21 0.025(2) 0.019(2) 0.022(2) 0.001(1) 0.002(1) 0.001(1) C22 0.026(2) 0.021(2) 0.022(2) 0.001(1) 0.004(1) 0.001(1) C23 0.021(2) 0.018(2) 0.025(2) 0.003(1) 0.001(1) 0.000(1) C24 0.024(2) 0.014(2) 0.024(2) 0.003(1) 0.002(1) -0.001(1) C25 0.026(2) 0.017(2) 0.024(2) 0.000(1) 0.006(1) 0.003(1) C26 0.025(2) 0.020(2) 0.027(2) 0.003(1) 0.008(2) 0.007(1) C27 0.029(2) 0.022(2) 0.027(2) -0.001(2) 0.009(2) 0.002(2) C28 0.019(2) 0.018(2) 0.026(2) 0.001(1) 0.003(1) 0.003(1) C29 0.019(2) 0.020(2) 0.023(2) -0.001(1) 0.003(1) -0.003(1) C30 0.024(2) 0.020(2) 0.023(2) -0.002(1) 0.002(1) 0.001(1) C31 0.024(2) 0.015(2) 0.028(2) -0.004(1) -0.001(1) -0.001(1) C32 0.024(2) 0.019(2) 0.028(2) 0.000(1) 0.004(1) 0.002(1) C33 0.024(2) 0.019(2) 0.027(2) 0.000(1) 0.006(1) 0.006(1) C34 0.022(2) 0.020(2) 0.034(2) 0.002(1) 0.005(2) 0.002(2) C35 0.021(2) 0.018(2) 0.028(2) 0.001(1) 0.010(1) 0.003(1) C36 0.028(2) 0.026(2) 0.030(2) 0.004(2) 0.015(2) 0.009(2) C37 0.028(2) 0.028(2) 0.037(2) 0.004(2) 0.014(2) 0.008(2) C38 0.031(2) 0.029(2) 0.030(2) 0.004(2) 0.015(2) 0.003(2) C39 0.023(2) 0.022(2) 0.034(2) 0.002(1) 0.011(2) 0.005(2) C40 0.022(2) 0.019(2) 0.025(2) 0.001(1) 0.009(1) 0.001(1) C41 0.024(2) 0.019(2) 0.024(2) 0.003(1) 0.005(1) 0.002(1) C42 0.028(2) 0.024(2) 0.030(2) -0.003(2) -0.001(2) 0.003(2) C43 0.024(2) 0.031(2) 0.036(2) 0.000(2) -0.001(2) 0.006(2) C44 0.028(2) 0.021(2) 0.034(2) 0.001(2) 0.001(2) 0.006(2) C45 0.025(2) 0.019(2) 0.022(2) 0.001(1) 0.003(1) 0.002(1) C46 0.023(2) 0.019(2) 0.021(2) 0.004(1) 0.002(1) -0.001(1) C47 0.027(2) 0.018(2) 0.024(2) 0.002(1) 0.006(1) 0.002(1) C48 0.027(2) 0.019(2) 0.032(2) 0.002(1) 0.004(2) 0.004(2) C49 0.024(2) 0.023(2) 0.039(2) -0.002(2) 0.004(2) 0.008(2) C50 0.027(2) 0.017(2) 0.032(2) 0.001(1) 0.005(2) 0.001(1) C51 0.026(2) 0.017(2) 0.022(2) -0.001(1) 0.005(1) 0.002(1) C52 0.022(2) 0.020(2) 0.023(2) -0.002(1) 0.005(1) -0.002(1) C53 0.023(2) 0.017(2) 0.027(2) 0.000(1) 0.006(1) 0.005(1) C54 0.035(2) 0.029(2) 0.027(2) 0.002(2) 0.004(2) 0.006(2) C55 0.027(2) 0.018(2) 0.041(2) 0.006(2) -0.001(2) -0.007(2) C56 0.023(2) 0.018(2) 0.027(2) -0.001(1) 0.008(1) -0.002(1) C57 0.024(2) 0.020(2) 0.040(2) -0.001(1) 0.007(2) -0.001(2) C58 0.023(2) 0.025(2) 0.040(2) -0.004(2) 0.008(2) 0.003(2) C59 0.033(2) 0.018(2) 0.035(2) -0.001(2) 0.012(2) 0.001(2) C60 0.029(2) 0.016(2) 0.025(2) 0.002(1) 0.008(1) -0.001(1) C61 0.025(2) 0.018(2) 0.025(2) -0.002(1) 0.008(1) 0.000(1) C62 0.029(2) 0.023(2) 0.024(2) 0.000(2) 0.002(1) 0.002(2) C63 0.032(2) 0.025(2) 0.026(2) -0.002(2) 0.005(2) 0.005(2) C64 0.031(2) 0.026(2) 0.033(2) 0.004(2) 0.001(2) 0.005(2) C65 0.034(2) 0.019(2) 0.031(2) 0.005(2) 0.001(2) 0.005(2) C66 0.032(2) 0.015(2) 0.025(2) 0.002(2) 0.005(2) 0.003(1) C67 0.026(2) 0.019(2) 0.023(2) 0.001(1) 0.000(1) 0.003(1) C68 0.033(2) 0.016(2) 0.028(2) 0.002(2) 0.006(2) -0.001(1) C69 0.037(2) 0.020(2) 0.041(2) 0.004(2) -0.001(2) -0.001(2) C70 0.044(2) 0.026(2) 0.029(2) -0.004(2) 0.007(2) 0.007(2) C71 0.038(2) 0.039(3) 0.038(2) 0.002(2) 0.001(2) 0.005(2) C72 0.050(3) 0.054(3) 0.047(3) 0.006(3) -0.016(2) 0.006(3) C73 0.075(4) 0.043(3) 0.035(3) -0.007(3) -0.018(2) 0.005(2) C74 0.033(2) 0.056(3) 0.037(2) -0.001(2) -0.003(2) 0.003(2) C75 0.32(2) 0.062(5) 0.053(5) -0.050(8) 0.076(8) -0.028(4) C76 0.123(7) 0.039(3) 0.084(5) 0.001(4) 0.022(5) -0.004(3) #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ;? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag SB1 F1 1.877(4) . . ? SB1 F2 1.887(4) . . ? SB1 F3 1.894(4) . . ? SB1 F4 1.868(3) . . ? SB1 F5 1.861(5) . . ? SB1 F6 1.880(3) . . ? SB2 F7 1.872(6) . . ? SB2 F8 1.878(5) . . ? SB2 F9 1.873(4) . . ? SB2 F10 1.878(4) . . ? SB2 F11 1.866(4) . . ? SB2 F12 1.869(5) . . ? MN1 O1 1.885(3) . . ? MN1 O2 1.893(3) . . ? MN1 N1 1.998(4) . . ? MN1 N2 1.984(3) . . ? MN2 O3 1.904(3) . . ? MN2 O4 1.888(3) . . ? MN2 O8 2.252(3) . . ? MN2 N3 1.998(3) . . ? MN2 N4 1.999(3) . . ? O1 C1 1.325(5) . . ? O2 C8 1.331(5) . . ? O3 C21 1.332(5) . . ? O4 C28 1.324(5) . . ? O5 C46 1.376(5) . . ? O5 C52 1.377(5) . . ? O6 C61 1.377(5) . . ? O6 C67 1.366(5) . . ? O7 C71 1.446(6) . . ? O8 C73 1.430(7) . . ? O11 C75 1.45(1) . . ? O12 C77 1.45(2) . . ? O13 O14 1.49(1) . . ? O15 C77 1.44(3) . . ? O15 C78 1.34(4) . . ? N1 C7 1.294(6) . . ? N1 C15 1.487(5) . . ? N2 C14 1.305(5) . . ? N2 C20 1.486(5) . . ? N3 C27 1.296(6) . . ? N3 C35 1.488(5) . . ? N4 C34 1.286(5) . . ? N4 C40 1.488(5) . . ? C1 C2 1.422(6) . . ? C1 C6 1.410(6) . . ? C2 C3 1.378(6) . . ? C3 C4 1.414(6) . . ? C4 C5 1.377(6) . . ? C4 C41 1.486(6) . . ? C5 C6 1.418(6) . . ? C6 C7 1.437(6) . . ? C8 C9 1.404(5) . . ? C8 C13 1.420(6) . . ? C9 C10 1.371(6) . . ? C10 C11 1.424(5) . . ? C11 C12 1.383(6) . . ? C11 C56 1.492(6) . . ? C12 C13 1.410(6) . . ? C13 C14 1.436(6) . . ? C15 C16 1.520(6) . . ? C15 C20 1.524(6) . . ? C16 C17 1.526(7) . . ? C17 C18 1.512(7) . . ? C18 C19 1.528(7) . . ? C19 C20 1.523(6) . . ? C21 C22 1.406(6) . . ? C21 C26 1.413(6) . . ? C22 C23 1.388(6) . . ? C23 C24 1.405(6) . . ? C24 C25 1.374(6) . . ? C24 C47 1.501(6) . . ? C25 C26 1.424(6) . . ? C26 C27 1.433(6) . . ? C28 C29 1.403(6) . . ? C28 C33 1.422(6) . . ? C29 C30 1.381(6) . . ? C30 C31 1.422(6) . . ? C31 C32 1.370(6) . . ? C31 C62 1.482(6) . . ? C32 C33 1.419(6) . . ? C33 C34 1.445(6) . . ? C35 C36 1.519(6) . . ? C35 C40 1.527(5) . . ? C36 C37 1.531(6) . . ? C37 C38 1.523(6) . . ? C38 C39 1.539(6) . . ? C39 C40 1.539(6) . . ? C41 C42 1.383(6) . . ? C41 C46 1.408(6) . . ? C42 C43 1.403(7) . . ? C43 C44 1.397(6) . . ? C44 C45 1.405(6) . . ? C45 C46 1.393(6) . . ? C45 C53 1.519(6) . . ? C47 C48 1.400(6) . . ? C47 C52 1.394(6) . . ? C48 C49 1.406(6) . . ? C49 C50 1.381(6) . . ? C50 C51 1.416(6) . . ? C51 C52 1.394(6) . . ? C51 C53 1.519(6) . . ? C53 C54 1.552(6) . . ? C53 C55 1.546(6) . . ? C56 C57 1.392(6) . . ? C56 C61 1.391(6) . . ? C57 C58 1.392(6) . . ? C58 C59 1.399(6) . . ? C59 C60 1.403(6) . . ? C60 C61 1.407(6) . . ? C60 C68 1.527(6) . . ? C62 C63 1.404(6) . . ? C62 C67 1.408(6) . . ? C63 C64 1.393(7) . . ? C64 C65 1.390(6) . . ? C65 C66 1.397(6) . . ? C66 C67 1.398(6) . . ? C66 C68 1.535(6) . . ? C68 C69 1.539(6) . . ? C68 C70 1.540(6) . . ? C71 C72 1.468(8) . . ? C73 C74 1.474(8) . . ? C75 C76 1.48(1) . . ? C77 C78 1.57(3) . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag F1 C27 3.152(6) . 2_655 ? F1 C38 3.410(6) . 1_565 ? F1 C36 3.457(6) . 2_655 ? F1 C39 3.559(6) . 1_565 ? F2 O10 2.860(5) . 2_655 ? F4 C39 3.460(6) . 1_565 ? F6 C43 3.402(5) . 1_655 ? F6 C38 3.522(6) . 1_565 ? F7 O15 3.34(2) . 1_665 ? F7 C70 3.529(7) . 2_666 ? F8 O15 3.10(2) . 1_665 ? F9 C14 3.280(6) . 2_656 ? F9 C19 3.420(6) . 2_656 ? F9 C58 3.554(6) . 1_665 ? F10 O9 2.997(5) . 2_656 ? F10 N2 3.478(5) . 2_656 ? F10 C29 3.571(6) . 2_656 ? F11 C64 3.401(6) . 1_565 ? F12 C19 3.525(7) . 2_656 ? F12 C18 3.575(7) . 2_656 ? O2 C55 3.582(6) . 1_545 ? O9 C59 3.444(5) . 1_565 ? O10 C50 3.539(5) . 1_545 ? O12 C44 3.409(6) . 1_545 ? O12 C45 3.498(6) . 1_545 ? O12 C43 3.538(7) . 1_545 ? O14 O15 2.80(2) . 1_665 ? O14 C77 3.31(2) . 1_665 ? O14 C5 3.49(1) . 1_655 ? C2 C43 3.450(6) . 2_545 ? C3 C44 3.581(6) . 2_545 ? C10 C23 3.422(6) . 1_545 ? C10 C47 3.587(6) . 1_545 ? C18 C56 3.580(6) . 2_556 ? C18 C61 3.598(6) . 2_556 ? C23 C56 3.572(6) . 1_565 ? C37 C52 3.556(6) . 2_645 ? 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F1 SB1 F2 90.4(2) . . . ? F1 SB1 F3 179.0(2) . . . ? F1 SB1 F4 89.2(2) . . . ? F1 SB1 F5 90.5(2) . . . ? F1 SB1 F6 89.2(2) . . . ? F2 SB1 F3 90.1(2) . . . ? F2 SB1 F4 178.9(2) . . . ? F2 SB1 F5 89.7(2) . . . ? F2 SB1 F6 89.3(2) . . . ? F3 SB1 F4 90.3(2) . . . ? F3 SB1 F5 90.3(2) . . . ? F3 SB1 F6 89.9(2) . . . ? F4 SB1 F5 91.4(2) . . . ? F4 SB1 F6 89.7(2) . . . ? F5 SB1 F6 178.9(2) . . . ? F7 SB2 F8 90.5(2) . . . ? F7 SB2 F9 178.2(2) . . . ? F7 SB2 F10 90.4(2) . . . ? F7 SB2 F11 89.5(2) . . . ? F7 SB2 F12 90.7(2) . . . ? F8 SB2 F9 89.6(2) . . . ? F8 SB2 F10 179.1(2) . . . ? F8 SB2 F11 90.1(2) . . . ? F8 SB2 F12 90.2(3) . . . ? F9 SB2 F10 89.5(2) . . . ? F9 SB2 F11 88.7(2) . . . ? F9 SB2 F12 91.1(2) . . . ? F10 SB2 F11 90.1(2) . . . ? F10 SB2 F12 89.5(2) . . . ? F11 SB2 F12 179.6(2) . . . ? O1 MN1 O2 93.2(1) . . . ? O1 MN1 N1 92.4(1) . . . ? O1 MN1 N2 173.8(1) . . . ? O2 MN1 N1 173.8(1) . . . ? O2 MN1 N2 92.7(1) . . . ? N1 MN1 N2 81.9(1) . . . ? O3 MN2 O4 93.5(1) . . . ? O3 MN2 O8 94.1(1) . . . ? O3 MN2 N3 92.4(1) . . . ? O3 MN2 N4 172.7(1) . . . ? O4 MN2 O8 91.4(1) . . . ? O4 MN2 N3 172.1(1) . . . ? O4 MN2 N4 92.3(1) . . . ? O8 MN2 N3 82.9(1) . . . ? O8 MN2 N4 90.2(1) . . . ? N3 MN2 N4 82.3(1) . . . ? MN1 O1 C1 128.8(3) . . . ? MN1 O2 C8 128.5(2) . . . ? MN2 O3 C21 128.7(3) . . . ? MN2 O4 C28 128.6(2) . . . ? C46 O5 C52 120.4(3) . . . ? C61 O6 C67 119.9(3) . . . ? MN2 O8 C73 127.5(3) . . . ? C77 O15 C78 68(1) . . . ? MN1 N1 C7 125.3(3) . . . ? MN1 N1 C15 113.0(3) . . . ? C7 N1 C15 121.6(3) . . . ? MN1 N2 C14 124.1(3) . . . ? MN1 N2 C20 112.9(3) . . . ? C14 N2 C20 122.9(3) . . . ? MN2 N3 C27 125.9(3) . . . ? MN2 N3 C35 112.3(2) . . . ? C27 N3 C35 121.3(3) . . . ? MN2 N4 C34 125.5(3) . . . ? MN2 N4 C40 112.2(2) . . . ? C34 N4 C40 122.3(3) . . . ? O1 C1 C2 118.0(3) . . . ? O1 C1 C6 123.6(4) . . . ? C2 C1 C6 118.5(4) . . . ? C1 C2 C3 120.1(4) . . . ? C2 C3 C4 122.3(4) . . . ? C3 C4 C5 117.5(4) . . . ? C3 C4 C41 121.0(4) . . . ? C5 C4 C41 121.5(4) . . . ? C4 C5 C6 122.2(4) . . . ? C1 C6 C5 119.4(4) . . . ? C1 C6 C7 124.1(4) . . . ? C5 C6 C7 116.5(4) . . . ? N1 C7 C6 125.0(4) . . . ? O2 C8 C9 118.8(3) . . . ? O2 C8 C13 123.0(3) . . . ? C9 C8 C13 118.1(3) . . . ? C8 C9 C10 120.6(3) . . . ? C9 C10 C11 122.4(4) . . . ? C10 C11 C12 116.6(4) . . . ? C10 C11 C56 122.8(4) . . . ? C12 C11 C56 120.6(4) . . . ? C11 C12 C13 122.2(4) . . . ? C8 C13 C12 119.7(4) . . . ? C8 C13 C14 123.5(4) . . . ? C12 C13 C14 116.6(4) . . . ? N2 C14 C13 125.7(4) . . . ? N1 C15 C16 115.8(4) . . . ? N1 C15 C20 105.8(3) . . . ? C16 C15 C20 111.9(4) . . . ? C15 C16 C17 109.7(4) . . . ? C16 C17 C18 111.7(4) . . . ? C17 C18 C19 111.9(4) . . . ? C18 C19 C20 108.2(4) . . . ? N2 C20 C15 105.9(3) . . . ? N2 C20 C19 116.1(3) . . . ? C15 C20 C19 110.9(3) . . . ? O3 C21 C22 118.4(3) . . . ? O3 C21 C26 123.5(4) . . . ? C22 C21 C26 118.1(4) . . . ? C21 C22 C23 120.9(4) . . . ? C22 C23 C24 121.4(4) . . . ? C23 C24 C25 118.2(4) . . . ? C23 C24 C47 121.5(3) . . . ? C25 C24 C47 120.3(4) . . . ? C24 C25 C26 121.6(4) . . . ? C21 C26 C25 119.6(4) . . . ? C21 C26 C27 124.6(4) . . . ? C25 C26 C27 115.8(4) . . . ? N3 C27 C26 124.9(4) . . . ? O4 C28 C29 117.9(3) . . . ? O4 C28 C33 124.1(4) . . . ? C29 C28 C33 117.9(4) . . . ? C28 C29 C30 120.8(4) . . . ? C29 C30 C31 121.8(4) . . . ? C30 C31 C32 117.7(4) . . . ? C30 C31 C62 120.6(4) . . . ? C32 C31 C62 121.7(4) . . . ? C31 C32 C33 121.7(4) . . . ? C28 C33 C32 119.9(4) . . . ? C28 C33 C34 122.8(4) . . . ? C32 C33 C34 117.1(4) . . . ? N4 C34 C33 125.5(4) . . . ? N3 C35 C36 116.6(3) . . . ? N3 C35 C40 106.1(3) . . . ? C36 C35 C40 112.2(3) . . . ? C35 C36 C37 109.2(3) . . . ? C36 C37 C38 112.1(3) . . . ? C37 C38 C39 110.9(4) . . . ? C38 C39 C40 108.7(3) . . . ? N4 C40 C35 105.8(3) . . . ? N4 C40 C39 114.9(3) . . . ? C35 C40 C39 111.9(3) . . . ? C4 C41 C42 123.3(4) . . . ? C4 C41 C46 118.9(3) . . . ? C42 C41 C46 117.8(4) . . . ? C41 C42 C43 120.8(4) . . . ? C42 C43 C44 119.6(4) . . . ? C43 C44 C45 121.6(4) . . . ? C44 C45 C46 116.4(4) . . . ? C44 C45 C53 121.0(4) . . . ? C46 C45 C53 122.5(3) . . . ? O5 C46 C41 114.2(3) . . . ? O5 C46 C45 122.1(3) . . . ? C41 C46 C45 123.7(4) . . . ? C24 C47 C48 121.0(4) . . . ? C24 C47 C52 121.4(3) . . . ? C48 C47 C52 117.5(4) . . . ? C47 C48 C49 119.5(4) . . . ? C48 C49 C50 121.2(4) . . . ? C49 C50 C51 121.1(4) . . . ? C50 C51 C52 115.8(4) . . . ? C50 C51 C53 121.1(4) . . . ? C52 C51 C53 123.2(4) . . . ? O5 C52 C47 113.5(3) . . . ? O5 C52 C51 121.4(3) . . . ? C47 C52 C51 124.9(4) . . . ? C45 C53 C51 110.0(3) . . . ? C45 C53 C54 109.3(3) . . . ? C45 C53 C55 109.4(3) . . . ? C51 C53 C54 109.3(3) . . . ? C51 C53 C55 109.7(3) . . . ? C54 C53 C55 109.0(4) . . . ? C11 C56 C57 120.7(4) . . . ? C11 C56 C61 121.1(4) . . . ? C57 C56 C61 118.1(4) . . . ? C56 C57 C58 120.4(4) . . . ? C57 C58 C59 120.4(4) . . . ? C58 C59 C60 120.9(4) . . . ? C59 C60 C61 116.6(4) . . . ? C59 C60 C68 121.1(4) . . . ? C61 C60 C68 122.3(4) . . . ? O6 C61 C56 114.3(4) . . . ? O6 C61 C60 122.1(4) . . . ? C56 C61 C60 123.5(4) . . . ? C31 C62 C63 122.7(4) . . . ? C31 C62 C67 119.3(4) . . . ? C63 C62 C67 117.9(4) . . . ? C62 C63 C64 120.3(4) . . . ? C63 C64 C65 119.9(4) . . . ? C64 C65 C66 122.1(4) . . . ? C65 C66 C67 116.8(4) . . . ? C65 C66 C68 121.9(4) . . . ? C67 C66 C68 121.3(4) . . . ? O6 C67 C62 113.5(4) . . . ? O6 C67 C66 123.6(4) . . . ? C62 C67 C66 122.9(4) . . . ? C60 C68 C66 110.4(3) . . . ? C60 C68 C69 109.1(4) . . . ? C60 C68 C70 110.0(4) . . . ? C66 C68 C69 109.7(4) . . . ? C66 C68 C70 107.8(4) . . . ? C69 C68 C70 109.9(4) . . . ? O7 C71 C72 113.4(4) . . . ? O8 C73 C74 114.1(5) . . . ? O11 C75 C76 110.7(8) . . . ? O12 C77 O15 157(1) . . . ? O12 C77 C78 107(1) . . . ? O15 C77 C78 52(1) . . . ? O15 C78 C77 58(1) . . . ? 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 MN1 O1 C1 C2 172.2(3) . . . . ? MN1 O1 C1 C6 -8.5(6) . . . . ? MN1 O2 C8 C9 176.1(3) . . . . ? MN1 O2 C8 C13 -5.8(5) . . . . ? MN1 N1 C7 C6 2.2(6) . . . . ? MN1 N1 C15 C16 161.9(3) . . . . ? MN1 N1 C15 C20 37.4(4) . . . . ? MN1 N2 C14 C13 8.9(6) . . . . ? MN1 N2 C20 C15 39.8(4) . . . . ? MN1 N2 C20 C19 163.4(3) . . . . ? MN2 O3 C21 C22 176.6(3) . . . . ? MN2 O3 C21 C26 -4.2(6) . . . . ? MN2 O4 C28 C29 174.8(3) . . . . ? MN2 O4 C28 C33 -6.6(6) . . . . ? MN2 O8 C73 C74 -166.7(3) . . . . ? MN2 N3 C27 C26 -1.8(6) . . . . ? MN2 N3 C35 C36 164.4(3) . . . . ? MN2 N3 C35 C40 38.7(3) . . . . ? MN2 N4 C34 C33 2.6(6) . . . . ? MN2 N4 C40 C35 39.5(3) . . . . ? MN2 N4 C40 C39 163.5(3) . . . . ? O1 MN1 O2 C8 -167.7(3) . . . . ? O1 MN1 N1 C7 -6.8(4) . . . . ? O1 MN1 N1 C15 169.3(3) . . . . ? O1 MN1 N2 C14 -176(1) . . . . ? O1 MN1 N2 C20 5(1) . . . . ? O1 C1 C2 C3 179.6(4) . . . . ? O1 C1 C6 C5 -177.7(4) . . . . ? O1 C1 C6 C7 0.4(6) . . . . ? O2 MN1 O1 C1 -172.8(3) . . . . ? O2 MN1 N1 C7 -160(1) . . . . ? O2 MN1 N1 C15 15(1) . . . . ? O2 MN1 N2 C14 -15.4(3) . . . . ? O2 MN1 N2 C20 167.2(3) . . . . ? O2 C8 C9 C10 179.8(3) . . . . ? O2 C8 C13 C12 177.2(4) . . . . ? O2 C8 C13 C14 -7.1(6) . . . . ? O3 MN2 O4 C28 -173.7(3) . . . . ? O3 MN2 O8 C73 119.3(4) . . . . ? O3 MN2 N3 C27 0.0(4) . . . . ? O3 MN2 N3 C35 171.1(2) . . . . ? O3 MN2 N4 C34 -151.4(9) . . . . ? O3 MN2 N4 C40 28(1) . . . . ? O3 C21 C22 C23 178.7(4) . . . . ? O3 C21 C26 C25 -176.6(4) . . . . ? O3 C21 C26 C27 1.9(6) . . . . ? O4 MN2 O3 C21 177.7(3) . . . . ? O4 MN2 O8 C73 25.6(4) . . . . ? O4 MN2 N3 C27 -138.0(9) . . . . ? O4 MN2 N3 C35 33(1) . . . . ? O4 MN2 N4 C34 -8.7(3) . . . . ? O4 MN2 N4 C40 170.7(2) . . . . ? O4 C28 C29 C30 178.6(4) . . . . ? O4 C28 C33 C32 -179.3(4) . . . . ? O4 C28 C33 C34 -3.7(6) . . . . ? O5 C46 C41 C4 -4.7(5) . . . . ? O5 C46 C41 C42 175.6(3) . . . . ? O5 C46 C45 C44 -177.8(4) . . . . ? O5 C46 C45 C53 4.9(6) . . . . ? O5 C52 C47 C24 -2.1(5) . . . . ? O5 C52 C47 C48 175.0(3) . . . . ? O5 C52 C51 C50 -176.0(4) . . . . ? O5 C52 C51 C53 3.7(6) . . . . ? O6 C61 C56 C11 0.3(5) . . . . ? O6 C61 C56 C57 -176.5(4) . . . . ? O6 C61 C60 C59 176.0(4) . . . . ? O6 C61 C60 C68 -0.9(6) . . . . ? O6 C67 C62 C31 4.1(5) . . . . ? O6 C67 C62 C63 -176.1(4) . . . . ? O6 C67 C66 C65 178.6(4) . . . . ? O6 C67 C66 C68 -3.2(6) . . . . ? O8 MN2 O3 C21 86.0(3) . . . . ? O8 MN2 O4 C28 -79.5(3) . . . . ? O8 MN2 N3 C27 -93.8(4) . . . . ? O8 MN2 N3 C35 77.3(3) . . . . ? O8 MN2 N4 C34 82.6(3) . . . . ? O8 MN2 N4 C40 -97.9(2) . . . . ? O12 C77 O15 C78 -25(4) . . . . ? O12 C77 C78 O15 170(1) . . . . ? N1 MN1 O1 C1 10.0(3) . . . . ? N1 MN1 O2 C8 -14(1) . . . . ? N1 MN1 N2 C14 161.6(4) . . . . ? N1 MN1 N2 C20 -15.8(3) . . . . ? N1 C7 C6 C1 2.6(7) . . . . ? N1 C7 C6 C5 -179.2(4) . . . . ? N1 C15 C16 C17 -176.2(4) . . . . ? N1 C15 C20 N2 -48.0(4) . . . . ? N1 C15 C20 C19 -174.8(3) . . . . ? N2 MN1 O1 C1 -11(1) . . . . ? N2 MN1 O2 C8 14.2(3) . . . . ? N2 MN1 N1 C7 171.0(4) . . . . ? N2 MN1 N1 C15 -13.0(3) . . . . ? N2 C14 C13 C8 5.0(7) . . . . ? N2 C14 C13 C12 -179.1(4) . . . . ? N2 C20 C15 C16 -174.9(3) . . . . ? N2 C20 C19 C18 -178.9(3) . . . . ? N3 MN2 O3 C21 3.0(3) . . . . ? N3 MN2 O4 C28 -35(1) . . . . ? N3 MN2 O8 C73 -148.9(4) . . . . ? N3 MN2 N4 C34 165.5(4) . . . . ? N3 MN2 N4 C40 -15.1(2) . . . . ? N3 C27 C26 C21 1.3(7) . . . . ? N3 C27 C26 C25 179.8(4) . . . . ? N3 C35 C36 C37 -177.8(3) . . . . ? N3 C35 C40 N4 -49.1(4) . . . . ? N3 C35 C40 C39 -175.0(3) . . . . ? N4 MN2 O3 C21 -39(1) . . . . ? N4 MN2 O4 C28 10.8(3) . . . . ? N4 MN2 O8 C73 -66.7(4) . . . . ? N4 MN2 N3 C27 175.0(4) . . . . ? N4 MN2 N3 C35 -13.9(2) . . . . ? N4 C34 C33 C28 5.5(7) . . . . ? N4 C34 C33 C32 -178.8(4) . . . . ? N4 C40 C35 C36 -177.6(3) . . . . ? N4 C40 C39 C38 -176.4(3) . . . . ? C1 C2 C3 C4 -1.4(6) . . . . ? C1 C6 C5 C4 -2.5(6) . . . . ? C2 C1 C6 C5 1.7(6) . . . . ? C2 C1 C6 C7 179.8(4) . . . . ? C2 C3 C4 C5 0.6(6) . . . . ? C2 C3 C4 C41 -177.5(4) . . . . ? C3 C2 C1 C6 0.2(6) . . . . ? C3 C4 C5 C6 1.3(6) . . . . ? C3 C4 C41 C42 127.7(4) . . . . ? C3 C4 C41 C46 -52.0(5) . . . . ? C4 C5 C6 C7 179.2(4) . . . . ? C4 C41 C42 C43 -177.8(4) . . . . ? C4 C41 C46 C45 177.3(4) . . . . ? C5 C4 C41 C42 -50.3(6) . . . . ? C5 C4 C41 C46 130.0(4) . . . . ? C6 C5 C4 C41 179.4(4) . . . . ? C6 C7 N1 C15 -173.5(4) . . . . ? C7 N1 C15 C16 -21.9(6) . . . . ? C7 N1 C15 C20 -146.4(4) . . . . ? C8 C9 C10 C11 3.8(6) . . . . ? C8 C13 C12 C11 2.6(6) . . . . ? C9 C8 C13 C12 -4.7(6) . . . . ? C9 C8 C13 C14 171.0(4) . . . . ? C9 C10 C11 C12 -5.8(6) . . . . ? C9 C10 C11 C56 176.7(4) . . . . ? C10 C9 C8 C13 1.6(6) . . . . ? C10 C11 C12 C13 2.5(6) . . . . ? C10 C11 C56 C57 -128.5(4) . . . . ? C10 C11 C56 C61 54.7(6) . . . . ? C11 C12 C13 C14 -173.4(4) . . . . ? C11 C56 C57 C58 -176.6(4) . . . . ? C11 C56 C61 C60 177.1(4) . . . . ? C12 C11 C56 C57 54.1(6) . . . . ? C12 C11 C56 C61 -122.7(4) . . . . ? C13 C12 C11 C56 -179.9(4) . . . . ? C13 C14 N2 C20 -174.0(4) . . . . ? C14 N2 C20 C15 -137.6(4) . . . . ? C14 N2 C20 C19 -14.0(6) . . . . ? C15 C16 C17 C18 54.3(5) . . . . ? C15 C20 C19 C18 -58.0(5) . . . . ? C16 C15 C20 C19 58.3(5) . . . . ? C16 C17 C18 C19 -57.3(5) . . . . ? C17 C16 C15 C20 -54.9(5) . . . . ? C17 C18 C19 C20 58.0(5) . . . . ? C21 C22 C23 C24 -2.6(6) . . . . ? C21 C26 C25 C24 -1.5(6) . . . . ? C22 C21 C26 C25 2.6(6) . . . . ? C22 C21 C26 C27 -179.0(4) . . . . ? C22 C23 C24 C25 3.7(6) . . . . ? C22 C23 C24 C47 -176.4(4) . . . . ? C23 C22 C21 C26 -0.6(6) . . . . ? C23 C24 C25 C26 -1.6(6) . . . . ? C23 C24 C47 C48 132.1(4) . . . . ? C23 C24 C47 C52 -50.9(6) . . . . ? C24 C25 C26 C27 179.9(4) . . . . ? C24 C47 C48 C49 177.8(4) . . . . ? C24 C47 C52 C51 -177.4(4) . . . . ? C25 C24 C47 C48 -48.0(6) . . . . ? C25 C24 C47 C52 129.0(4) . . . . ? C26 C25 C24 C47 178.5(4) . . . . ? C26 C27 N3 C35 -172.2(4) . . . . ? C27 N3 C35 C36 -24.0(5) . . . . ? C27 N3 C35 C40 -149.8(4) . . . . ? C28 C29 C30 C31 0.2(6) . . . . ? C28 C33 C32 C31 1.4(6) . . . . ? C29 C28 C33 C32 -0.6(6) . . . . ? C29 C28 C33 C34 175.0(4) . . . . ? C29 C30 C31 C32 0.5(6) . . . . ? C29 C30 C31 C62 -178.2(4) . . . . ? C30 C29 C28 C33 -0.1(6) . . . . ? C30 C31 C32 C33 -1.3(6) . . . . ? C30 C31 C62 C63 -122.6(4) . . . . ? C30 C31 C62 C67 57.2(5) . . . . ? C31 C32 C33 C34 -174.4(4) . . . . ? C31 C62 C63 C64 176.4(4) . . . . ? C31 C62 C67 C66 -175.6(4) . . . . ? C32 C31 C62 C63 58.8(6) . . . . ? C32 C31 C62 C67 -121.4(4) . . . . ? C33 C32 C31 C62 177.4(4) . . . . ? C33 C34 N4 C40 -176.8(4) . . . . ? C34 N4 C40 C35 -141.1(4) . . . . ? C34 N4 C40 C39 -17.1(5) . . . . ? C35 C36 C37 C38 56.5(4) . . . . ? C35 C40 C39 C38 -55.7(4) . . . . ? C36 C35 C40 C39 56.6(4) . . . . ? C36 C37 C38 C39 -58.5(5) . . . . ? C37 C36 C35 C40 -55.1(4) . . . . ? C37 C38 C39 C40 56.5(4) . . . . ? C41 C42 C43 C44 0.8(7) . . . . ? C41 C46 O5 C52 -177.1(3) . . . . ? C41 C46 C45 C44 0.0(6) . . . . ? C41 C46 C45 C53 -177.3(4) . . . . ? C42 C41 C46 C45 -2.3(6) . . . . ? C42 C43 C44 C45 -3.3(7) . . . . ? C43 C42 C41 C46 1.9(6) . . . . ? C43 C44 C45 C46 2.9(6) . . . . ? C43 C44 C45 C53 -179.8(4) . . . . ? C44 C45 C53 C51 177.1(4) . . . . ? C44 C45 C53 C54 -62.9(5) . . . . ? C44 C45 C53 C55 56.4(5) . . . . ? C45 C46 O5 C52 0.9(5) . . . . ? C45 C53 C51 C50 -178.7(4) . . . . ? C45 C53 C51 C52 1.6(5) . . . . ? C46 O5 C52 C47 179.4(3) . . . . ? C46 O5 C52 C51 -5.2(5) . . . . ? C46 C45 C53 C51 -5.8(5) . . . . ? C46 C45 C53 C54 114.3(4) . . . . ? C46 C45 C53 C55 -126.4(4) . . . . ? C47 C48 C49 C50 0.3(7) . . . . ? C47 C52 C51 C50 -1.1(6) . . . . ? C47 C52 C51 C53 178.6(4) . . . . ? C48 C47 C52 C51 -0.2(6) . . . . ? C48 C49 C50 C51 -1.7(7) . . . . ? C49 C48 C47 C52 0.7(6) . . . . ? C49 C50 C51 C52 2.1(6) . . . . ? C49 C50 C51 C53 -177.7(4) . . . . ? C50 C51 C53 C54 61.3(5) . . . . ? C50 C51 C53 C55 -58.3(5) . . . . ? C52 C51 C53 C54 -118.4(4) . . . . ? C52 C51 C53 C55 122.0(4) . . . . ? C56 C57 C58 C59 -0.5(7) . . . . ? C56 C61 O6 C67 -178.4(3) . . . . ? C56 C61 C60 C59 -0.5(6) . . . . ? C56 C61 C60 C68 -177.4(4) . . . . ? C57 C56 C61 C60 0.2(6) . . . . ? C57 C58 C59 C60 0.2(7) . . . . ? C58 C57 C56 C61 0.3(6) . . . . ? C58 C59 C60 C61 0.3(6) . . . . ? C58 C59 C60 C68 177.2(4) . . . . ? C59 C60 C68 C66 178.9(4) . . . . ? C59 C60 C68 C69 58.3(5) . . . . ? C59 C60 C68 C70 -62.3(5) . . . . ? C60 C61 O6 C67 4.8(6) . . . . ? C60 C68 C66 C65 -175.5(4) . . . . ? C60 C68 C66 C67 6.3(5) . . . . ? C61 O6 C67 C62 177.5(3) . . . . ? C61 O6 C67 C66 -2.8(6) . . . . ? C61 C60 C68 C66 -4.4(5) . . . . ? C61 C60 C68 C69 -125.0(4) . . . . ? C61 C60 C68 C70 114.4(4) . . . . ? C62 C63 C64 C65 0.4(7) . . . . ? C62 C67 C66 C65 -1.7(6) . . . . ? C62 C67 C66 C68 176.5(4) . . . . ? C63 C62 C67 C66 4.2(6) . . . . ? C63 C64 C65 C66 2.1(7) . . . . ? C64 C63 C62 C67 -3.5(6) . . . . ? C64 C65 C66 C67 -1.5(6) . . . . ? C64 C65 C66 C68 -179.7(4) . . . . ? C65 C66 C68 C69 -55.3(5) . . . . ? C65 C66 C68 C70 64.3(5) . . . . ? C67 C66 C68 C69 126.6(4) . . . . ? C67 C66 C68 C70 -113.8(4) . . . . ? C67 C66 C68 C70 -113.8(4) . . . . ? #============================================================================== #END of CIF #============================================================================== # End of CIF #============================================================================== data_4 _database_code_depnum_ccdc_archive 'CCDC 731828' #============================================================================== _audit_creation_date 2008-10-04 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C82 H84 F12 Mn2 N4 O12 P2 ' _chemical_formula_moiety 'C82 H84 F12 Mn2 N4 O12 P2 ' _chemical_formula_weight 1717.39 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 12.7618(15) _cell_length_b 20.677(2) _cell_length_c 15.3620(17) _cell_angle_alpha 90.0000 _cell_angle_beta 102.814(4) _cell_angle_gamma 90.0000 _cell_volume 3952.7(7) _cell_formula_units_Z 2 _cell_measurement_reflns_used 8874 _cell_measurement_theta_min 1.6 _cell_measurement_theta_max 32.0 _cell_measurement_temperature 173.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour darkBrown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_diffrn 1.443 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1776.00 _exptl_absorpt_coefficient_mu 0.452 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_absorpt_correction_T_min 0.578 _exptl_absorpt_correction_T_max 0.964 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku RAXIS-UNKNOWN' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 22785 _diffrn_reflns_av_R_equivalents 0.040 _diffrn_reflns_theta_max 32.30 _diffrn_measured_fraction_theta_max 0.821 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.986 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 21 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 8961 _reflns_number_gt 5458 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0549 _refine_ls_wR_factor_ref 0.1480 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 8961 _refine_ls_number_parameters 588 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.91 _refine_diff_density_min -0.68 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Mn Mn 0.337 0.728 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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(1) Mn 0.69769(4) 0.03522(2) 0.01796(3) 0.02387(11) Uani 1.00 1 d . . . P(1) P 0.66894(8) 0.33109(5) -0.22784(6) 0.0402(2) Uani 1.00 1 d . . . F(1) F 0.5893(2) 0.34872(14) -0.32084(16) 0.0883(9) Uani 1.00 1 d . . . F(2) F 0.7450(2) 0.31337(13) -0.13465(17) 0.0769(8) Uani 1.00 1 d . . . F(3) F 0.7472(3) 0.29597(19) -0.2754(2) 0.1311(15) Uani 1.00 1 d . . . F(4) F 0.7315(2) 0.39590(14) -0.2324(2) 0.1051(11) Uani 1.00 1 d . . . F(5) F 0.5916(3) 0.36663(18) -0.1785(2) 0.1269(15) Uani 1.00 1 d . . . F(6) F 0.6057(2) 0.26669(13) -0.22224(19) 0.0964(10) Uani 1.00 1 d . . . O(1) O 0.29741(17) 0.31861(10) 0.03027(15) 0.0335(6) Uani 1.00 1 d . . . O(2) O 0.58427(17) 0.07532(9) 0.05939(13) 0.0281(5) Uani 1.00 1 d . . . O(3) O 0.68446(18) -0.04046(9) 0.08092(14) 0.0317(6) Uani 1.00 1 d . . . O(4) O 0.82213(19) 0.07912(12) 0.13002(14) 0.0353(6) Uani 1.00 1 d . . . O(5) O 0.57472(18) 0.00020(11) -0.10149(13) 0.0345(6) Uani 1.00 1 d . . . O(6) O 0.8916(2) 0.20253(14) 0.1133(2) 0.0741(10) Uani 1.00 1 d . . . N(1) N 0.7270(2) 0.11363(11) -0.04841(16) 0.0248(6) Uani 1.00 1 d . . . N(2) N 0.8118(2) -0.00234(11) -0.03673(15) 0.0244(6) Uani 1.00 1 d . . . C(1) C 0.3766(2) 0.36507(14) 0.05485(19) 0.0272(8) Uani 1.00 1 d . . . C(2) C 0.4823(2) 0.34172(14) 0.07079(19) 0.0272(8) Uani 1.00 1 d . . . C(3) C 0.5650(2) 0.38654(15) 0.0939(2) 0.0313(8) Uani 1.00 1 d . . . C(4) C 0.5420(2) 0.45209(15) 0.1006(2) 0.0326(8) Uani 1.00 1 d . . . C(5) C 0.4366(2) 0.47353(14) 0.0857(2) 0.0308(8) Uani 1.00 1 d . . . C(6) C 0.3509(2) 0.43036(14) 0.06158(19) 0.0266(7) Uani 1.00 1 d . . . C(7) C 0.1979(2) 0.33871(14) -0.01751(19) 0.0256(7) Uani 1.00 1 d . . . C(8) C 0.1355(2) 0.29051(14) -0.0679(2) 0.0292(8) Uani 1.00 1 d . . . C(9) C 0.0339(2) 0.30741(16) -0.1147(2) 0.0405(9) Uani 1.00 1 d . . . C(10) C -0.0040(2) 0.37025(16) -0.1120(2) 0.0447(10) Uani 1.00 1 d . . . C(11) C 0.0605(2) 0.41665(15) -0.0618(2) 0.0355(9) Uani 1.00 1 d . . . C(12) C 0.1634(2) 0.40230(14) -0.0129(2) 0.0277(8) Uani 1.00 1 d . . . C(13) C 0.2332(2) 0.45132(14) 0.0484(2) 0.0288(8) Uani 1.00 1 d . . . C(14) C 0.2019(3) 0.4499(2) 0.1395(2) 0.0427(11) Uani 1.00 1 d . . . C(15) C 0.2169(3) 0.51988(17) 0.0091(3) 0.0417(11) Uani 1.00 1 d . . . C(16) C 0.5601(2) 0.13824(14) 0.05827(19) 0.0265(7) Uani 1.00 1 d . . . C(17) C 0.4838(2) 0.15978(15) 0.1052(2) 0.0309(8) Uani 1.00 1 d . . . C(18) C 0.4572(2) 0.22385(14) 0.1077(2) 0.0310(8) Uani 1.00 1 d . . . C(19) C 0.5058(2) 0.27125(14) 0.06345(19) 0.0267(7) Uani 1.00 1 d . . . C(20) C 0.5790(2) 0.25103(14) 0.0156(2) 0.0271(8) Uani 1.00 1 d . . . C(21) C 0.6079(2) 0.18526(14) 0.01130(19) 0.0246(7) Uani 1.00 1 d . . . C(22) C 0.6859(2) 0.17058(14) -0.0402(2) 0.0281(8) Uani 1.00 1 d . . . C(23) C 0.7291(2) -0.09815(14) 0.07562(19) 0.0278(8) Uani 1.00 1 d . . . C(24) C 0.6995(3) -0.14974(16) 0.1246(2) 0.0486(11) Uani 1.00 1 d . . . C(25) C 0.7439(3) -0.21050(17) 0.1216(2) 0.0499(11) Uani 1.00 1 d . . . C(26) C 0.8191(2) -0.22413(14) 0.0706(2) 0.0286(8) Uani 1.00 1 d . . . C(27) C 0.8478(2) -0.17429(14) 0.0219(2) 0.0308(8) Uani 1.00 1 d . . . C(28) C 0.8046(2) -0.11084(14) 0.02301(19) 0.0259(7) Uani 1.00 1 d . . . C(29) C 0.8417(2) -0.06279(14) -0.0293(2) 0.0301(8) Uani 1.00 1 d . . . C(30) C 0.8079(2) 0.10397(14) -0.09830(19) 0.0247(7) Uani 1.00 1 d . . . C(31) C 0.8410(2) 0.15123(15) -0.1523(2) 0.0317(8) Uani 1.00 1 d . . . C(32) C 0.9218(2) 0.13644(15) -0.1958(2) 0.0328(8) Uani 1.00 1 d . . . C(33) C 0.9697(2) 0.07553(15) -0.1873(2) 0.0323(8) Uani 1.00 1 d . . . C(34) C 0.9367(2) 0.02822(15) -0.1354(2) 0.0305(8) Uani 1.00 1 d . . . C(35) C 0.8543(2) 0.04244(13) -0.09101(18) 0.0242(7) Uani 1.00 1 d . . . C(36) C 0.8386(3) 0.06258(17) 0.2222(2) 0.0403(10) Uani 1.00 1 d . . . C(37) C 0.7877(4) 0.1101(2) 0.2738(2) 0.0815(18) Uani 1.00 1 d . . . C(38) C 0.5361(7) 0.0444(4) -0.1793(5) 0.042(2) Uani 0.50 1 d P . . C(39) C 0.4509(6) 0.0132(4) -0.2470(4) 0.058(2) Uani 0.65 1 d P . . C(40) C 0.8626(4) 0.2643(2) 0.1460(4) 0.106(2) Uani 1.00 1 d . . . C(41) C 0.9038(7) 0.3166(2) 0.1023(4) 0.155(3) Uani 1.00 1 d . . . C(42) C 0.5674(6) 0.0040(4) -0.1943(4) 0.039(2) Uani 0.50 1 d P . . C(43) C 0.4848(12) 0.0519(7) -0.2346(10) 0.057(4) Uani 0.35 1 d P . . H(1) H 0.6376 0.3725 0.1052 0.039 Uiso 1.00 1 c R . . H(2) H 0.5992 0.4823 0.1156 0.040 Uiso 1.00 1 c R . . H(3) H 0.4225 0.5182 0.0920 0.038 Uiso 1.00 1 c R . . H(4) H -0.0107 0.2757 -0.1493 0.047 Uiso 1.00 1 c R . . H(5) H -0.0740 0.3813 -0.1446 0.051 Uiso 1.00 1 c R . . H(6) H 0.0339 0.4595 -0.0606 0.043 Uiso 1.00 1 c R . . H(7) H 0.4498 0.1291 0.1359 0.039 Uiso 1.00 1 c R . . H(8) H 0.4050 0.2366 0.1399 0.039 Uiso 1.00 1 c R . . H(9) H 0.6112 0.2823 -0.0156 0.033 Uiso 1.00 1 c R . . H(10) H 0.7098 0.2054 -0.0712 0.035 Uiso 1.00 1 c R . . H(11) H 0.6483 -0.1428 0.1601 0.064 Uiso 1.00 1 c R . . H(12) H 0.7223 -0.2443 0.1557 0.065 Uiso 1.00 1 c R . . H(13) H 0.8982 -0.1824 -0.0140 0.038 Uiso 1.00 1 c R . . H(14) H 0.8931 -0.0760 -0.0619 0.038 Uiso 1.00 1 c R . . H(15) H 0.8082 0.1927 -0.1588 0.040 Uiso 1.00 1 c R . . H(16) H 0.9450 0.1682 -0.2320 0.042 Uiso 1.00 1 c R . . H(17) H 1.0256 0.0664 -0.2173 0.041 Uiso 1.00 1 c R . . H(18) H 0.9694 -0.0133 -0.1299 0.038 Uiso 1.00 1 c R . . H(19) H 0.8086 0.0211 0.2271 0.048 Uiso 1.00 1 c R . . H(20) H 0.9137 0.0614 0.2472 0.048 Uiso 1.00 1 c R . . H(21) H 0.8376 0.1434 0.2963 0.103 Uiso 1.00 1 c R . . H(22) H 0.7672 0.0886 0.3221 0.103 Uiso 1.00 1 c R . . H(23) H 0.7259 0.1284 0.2357 0.103 Uiso 1.00 1 c R . . H(24) H 0.7865 0.2675 0.1348 0.119 Uiso 1.00 1 c R . . H(25) H 0.8917 0.2669 0.2085 0.119 Uiso 1.00 1 c R . . H(26) H 0.9736 0.3278 0.1352 0.183 Uiso 1.00 1 c R . . H(27) H 0.8576 0.3530 0.0991 0.183 Uiso 1.00 1 c R . . H(28) H 0.9076 0.3038 0.0437 0.183 Uiso 1.00 1 c R . . H(29) H 0.207(2) 0.4074(17) 0.163(2) 0.035(9) Uiso 1.00 1 c . . . H(30) H 0.131(3) 0.4675(16) 0.127(2) 0.044(10) Uiso 1.00 1 c . . . H(31) H 0.242(3) 0.4861(19) 0.175(2) 0.057(12) Uiso 1.00 1 c . . . H(32) H 0.231(3) 0.5196(19) -0.044(2) 0.064(14) Uiso 1.00 1 c . . . H(33) H 0.259(3) 0.5482(19) 0.050(2) 0.060(12) Uiso 1.00 1 c . . . H(34) H 0.147(3) 0.5323(16) 0.011(2) 0.046(10) Uiso 1.00 1 c . . . H(35) H 0.837(4) 0.122(2) 0.119(3) 0.098(17) Uiso 1.00 1 c . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn(1) 0.0242(2) 0.0168(2) 0.0337(2) 0.00297(19) 0.01301(19) 0.00126(18) P(1) 0.0404(5) 0.0343(5) 0.0452(5) 0.0009(4) 0.0077(4) 0.0056(3) F(1) 0.085(2) 0.106(2) 0.0607(15) -0.0303(17) -0.0123(14) 0.0353(14) F(2) 0.0623(17) 0.0778(18) 0.0752(16) -0.0156(14) -0.0177(13) 0.0308(13) F(3) 0.158(3) 0.135(3) 0.129(2) 0.057(2) 0.094(2) 0.006(2) F(4) 0.096(2) 0.0643(18) 0.132(2) -0.0312(17) -0.0238(19) 0.0478(17) F(5) 0.129(3) 0.144(3) 0.121(2) 0.085(2) 0.056(2) 0.009(2) F(6) 0.103(2) 0.0762(19) 0.0913(19) -0.0524(17) -0.0193(17) 0.0299(15) O(1) 0.0239(12) 0.0189(11) 0.0553(14) 0.0050(9) 0.0037(10) 0.0009(9) O(2) 0.0293(12) 0.0172(10) 0.0425(12) 0.0039(8) 0.0180(9) 0.0016(8) O(3) 0.0374(13) 0.0187(10) 0.0444(12) 0.0073(9) 0.0205(10) 0.0027(9) O(4) 0.0399(14) 0.0317(13) 0.0333(12) -0.0022(11) 0.0060(10) 0.0008(9) O(5) 0.0321(13) 0.0396(13) 0.0325(11) -0.0040(10) 0.0086(9) -0.0019(9) O(6) 0.071(2) 0.0395(17) 0.103(2) -0.0104(16) 0.0017(18) -0.0019(15) N(1) 0.0222(13) 0.0216(12) 0.0332(13) 0.0026(10) 0.0113(10) 0.0005(9) N(2) 0.0245(13) 0.0176(12) 0.0330(13) 0.0009(10) 0.0101(10) -0.0012(9) C(1) 0.0260(17) 0.0205(15) 0.0360(16) 0.0029(12) 0.0091(13) -0.0007(12) C(2) 0.0276(17) 0.0229(15) 0.0323(15) 0.0046(13) 0.0095(13) -0.0017(12) C(3) 0.0275(17) 0.0289(17) 0.0397(17) 0.0047(13) 0.0124(14) -0.0013(13) C(4) 0.0328(18) 0.0251(16) 0.0416(17) -0.0019(13) 0.0121(14) -0.0031(13) C(5) 0.0363(18) 0.0185(15) 0.0398(16) 0.0047(13) 0.0135(14) -0.0039(12) C(6) 0.0297(17) 0.0197(15) 0.0312(15) 0.0062(12) 0.0085(13) -0.0008(11) C(7) 0.0234(16) 0.0214(15) 0.0343(15) 0.0046(12) 0.0113(12) 0.0055(11) C(8) 0.0284(17) 0.0189(15) 0.0416(17) 0.0031(13) 0.0103(14) 0.0045(12) C(9) 0.0287(19) 0.0244(17) 0.064(2) 0.0011(14) 0.0011(16) -0.0007(15) C(10) 0.0269(19) 0.0297(18) 0.071(2) 0.0065(15) -0.0029(17) 0.0003(16) C(11) 0.0306(19) 0.0210(16) 0.055(2) 0.0080(13) 0.0084(15) 0.0031(14) C(12) 0.0279(17) 0.0222(15) 0.0353(16) 0.0042(13) 0.0121(13) 0.0033(12) C(13) 0.0282(17) 0.0214(15) 0.0385(16) 0.0063(12) 0.0111(13) -0.0031(12) C(14) 0.036(2) 0.050(2) 0.046(2) 0.0132(19) 0.0163(17) -0.0040(18) C(15) 0.032(2) 0.0235(18) 0.068(2) 0.0079(15) 0.009(2) -0.0043(17) C(16) 0.0234(16) 0.0198(14) 0.0379(16) 0.0036(12) 0.0105(13) 0.0014(12) C(17) 0.0285(17) 0.0259(16) 0.0429(17) 0.0041(13) 0.0174(14) 0.0010(13) C(18) 0.0297(18) 0.0263(16) 0.0408(17) 0.0077(13) 0.0158(14) 0.0008(13) C(19) 0.0243(16) 0.0220(15) 0.0341(15) 0.0060(12) 0.0073(13) -0.0008(11) C(20) 0.0270(16) 0.0201(15) 0.0365(16) 0.0044(12) 0.0121(13) 0.0025(11) C(21) 0.0240(16) 0.0208(14) 0.0315(15) 0.0061(12) 0.0116(12) 0.0011(11) C(22) 0.0268(17) 0.0216(15) 0.0382(16) 0.0038(12) 0.0125(13) 0.0029(12) C(23) 0.0293(17) 0.0210(15) 0.0347(16) 0.0050(13) 0.0107(13) 0.0007(12) C(24) 0.063(2) 0.0233(17) 0.074(2) 0.0118(17) 0.046(2) 0.0115(16) C(25) 0.063(2) 0.0259(18) 0.074(2) 0.0106(18) 0.043(2) 0.0145(17) C(26) 0.0264(17) 0.0193(15) 0.0391(17) 0.0023(12) 0.0055(13) -0.0004(12) C(27) 0.0307(18) 0.0239(15) 0.0406(17) 0.0052(13) 0.0138(14) 0.0026(13) C(28) 0.0244(16) 0.0201(15) 0.0338(15) 0.0015(12) 0.0076(13) -0.0008(11) C(29) 0.0309(17) 0.0219(15) 0.0424(17) 0.0032(13) 0.0187(14) -0.0012(13) C(30) 0.0243(16) 0.0204(14) 0.0317(15) 0.0035(12) 0.0108(12) -0.0010(11) C(31) 0.0345(18) 0.0223(15) 0.0428(17) 0.0023(13) 0.0181(15) 0.0015(12) C(32) 0.0381(19) 0.0269(16) 0.0395(17) -0.0039(14) 0.0217(15) 0.0012(13) C(33) 0.0324(18) 0.0295(17) 0.0400(17) 0.0001(14) 0.0187(14) -0.0047(13) C(34) 0.0299(17) 0.0251(16) 0.0407(16) 0.0045(13) 0.0173(14) -0.0011(12) C(35) 0.0243(15) 0.0192(14) 0.0308(15) -0.0005(12) 0.0097(12) -0.0006(11) C(36) 0.047(2) 0.0391(19) 0.0348(17) 0.0016(17) 0.0091(16) 0.0027(14) C(37) 0.126(4) 0.075(3) 0.055(2) 0.035(3) 0.045(2) -0.002(2) C(38) 0.039(4) 0.054(5) 0.030(3) -0.012(4) -0.001(3) 0.009(3) C(39) 0.058(4) 0.072(5) 0.037(3) -0.017(4) -0.004(3) 0.002(3) C(40) 0.073(4) 0.088(4) 0.136(5) 0.003(3) -0.025(3) -0.011(3) C(41) 0.259(10) 0.063(4) 0.136(6) -0.014(5) 0.028(6) 0.031(4) C(42) 0.039(4) 0.056(5) 0.024(3) 0.013(3) 0.010(3) 0.001(3) C(43) 0.053(9) 0.065(9) 0.058(9) 0.029(7) 0.024(7) 0.023(7) #============================================================================== _computing_data_collection PROCESS _computing_cell_refinement PROCESS _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Mn(1) O(2) 1.896(2) yes . . Mn(1) O(3) 1.867(2) yes . . Mn(1) O(4) 2.258(2) yes . . Mn(1) O(5) 2.2532(19) yes . . Mn(1) N(1) 1.994(2) yes . . Mn(1) N(2) 1.993(2) yes . . P(1) F(1) 1.601(2) yes . . P(1) F(2) 1.584(2) yes . . P(1) F(3) 1.544(4) yes . . P(1) F(4) 1.569(3) yes . . P(1) F(5) 1.556(4) yes . . P(1) F(6) 1.570(3) yes . . O(1) C(1) 1.385(3) yes . . O(1) C(7) 1.383(3) yes . . O(2) C(16) 1.336(3) yes . . O(3) C(23) 1.332(3) yes . . O(4) C(36) 1.427(3) yes . . O(5) C(38) 1.498(8) yes . . O(5) C(42) 1.410(6) yes . . O(6) C(40) 1.450(7) yes . . N(1) C(22) 1.307(3) yes . . N(1) C(30) 1.430(4) yes . . N(2) C(29) 1.304(3) yes . . N(2) C(35) 1.431(3) yes . . C(1) C(2) 1.402(4) yes . . C(1) C(6) 1.399(4) yes . . C(2) C(3) 1.390(4) yes . . C(2) C(19) 1.497(4) yes . . C(3) C(4) 1.395(4) yes . . C(4) C(5) 1.386(4) yes . . C(5) C(6) 1.397(4) yes . . C(6) C(13) 1.532(4) yes . . C(7) C(8) 1.397(3) yes . . C(7) C(12) 1.393(4) yes . . C(8) C(9) 1.382(4) yes . . C(8) C(26) 1.494(4) yes . 3_655 C(9) C(10) 1.390(4) yes . . C(10) C(11) 1.383(4) yes . . C(11) C(12) 1.393(4) yes . . C(12) C(13) 1.529(4) yes . . C(13) C(14) 1.538(5) yes . . C(13) C(15) 1.537(4) yes . . C(16) C(17) 1.406(4) yes . . C(16) C(21) 1.426(4) yes . . C(17) C(18) 1.370(4) yes . . C(18) C(19) 1.413(4) yes . . C(19) C(20) 1.376(4) yes . . C(20) C(21) 1.414(4) yes . . C(21) C(22) 1.435(4) yes . . C(23) C(24) 1.404(4) yes . . C(23) C(28) 1.413(4) yes . . C(24) C(25) 1.383(5) yes . . C(25) C(26) 1.395(5) yes . . C(26) C(27) 1.371(4) yes . . C(27) C(28) 1.424(4) yes . . C(28) C(29) 1.423(4) yes . . C(30) C(31) 1.406(4) yes . . C(30) C(35) 1.397(4) yes . . C(31) C(32) 1.381(5) yes . . C(32) C(33) 1.394(4) yes . . C(33) C(34) 1.385(4) yes . . C(34) C(35) 1.406(4) yes . . C(36) C(37) 1.498(6) yes . . C(38) C(39) 1.476(10) yes . . C(38) C(42) 0.975(12) yes . . C(38) C(43) 0.963(16) yes . . C(39) C(42) 1.539(9) yes . . C(39) C(43) 0.910(17) yes . . C(40) C(41) 1.434(10) yes . . C(42) C(43) 1.479(16) yes . . C(3) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(5) H(3) 0.950 no . . C(9) H(4) 0.950 no . . C(10) H(5) 0.950 no . . C(11) H(6) 0.950 no . . C(17) H(7) 0.950 no . . C(18) H(8) 0.950 no . . C(20) H(9) 0.950 no . . C(22) H(10) 0.950 no . . C(24) H(11) 0.950 no . . C(25) H(12) 0.950 no . . C(27) H(13) 0.950 no . . C(29) H(14) 0.950 no . . C(31) H(15) 0.950 no . . C(32) H(16) 0.950 no . . C(33) H(17) 0.950 no . . C(34) H(18) 0.950 no . . C(36) H(19) 0.950 no . . C(36) H(20) 0.950 no . . C(37) H(21) 0.950 no . . C(37) H(22) 0.950 no . . C(37) H(23) 0.950 no . . C(40) H(24) 0.950 no . . C(40) H(25) 0.950 no . . C(41) H(26) 0.950 no . . C(41) H(27) 0.950 no . . C(41) H(28) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(2) Mn(1) O(3) 91.67(9) yes . . . O(2) Mn(1) O(4) 91.63(8) yes . . . O(2) Mn(1) O(5) 88.18(8) yes . . . O(2) Mn(1) N(1) 93.43(9) yes . . . O(2) Mn(1) N(2) 174.43(8) yes . . . O(3) Mn(1) O(4) 94.08(8) yes . . . O(3) Mn(1) O(5) 91.48(8) yes . . . O(3) Mn(1) N(1) 174.32(10) yes . . . O(3) Mn(1) N(2) 92.88(10) yes . . . O(4) Mn(1) O(5) 174.44(8) yes . . . O(4) Mn(1) N(1) 83.28(8) yes . . . O(4) Mn(1) N(2) 91.25(9) yes . . . O(5) Mn(1) N(1) 91.18(8) yes . . . O(5) Mn(1) N(2) 88.49(8) yes . . . N(1) Mn(1) N(2) 82.18(10) yes . . . F(1) P(1) F(2) 178.45(17) yes . . . F(1) P(1) F(3) 91.93(17) yes . . . F(1) P(1) F(4) 89.67(15) yes . . . F(1) P(1) F(5) 88.94(17) yes . . . F(1) P(1) F(6) 90.55(15) yes . . . F(2) P(1) F(3) 89.33(17) yes . . . F(2) P(1) F(4) 91.26(15) yes . . . F(2) P(1) F(5) 89.81(16) yes . . . F(2) P(1) F(6) 88.50(14) yes . . . F(3) P(1) F(4) 89.5(2) yes . . . F(3) P(1) F(5) 179.06(19) yes . . . F(3) P(1) F(6) 91.24(19) yes . . . F(4) P(1) F(5) 90.11(19) yes . . . F(4) P(1) F(6) 179.18(18) yes . . . F(5) P(1) F(6) 89.11(19) yes . . . C(1) O(1) C(7) 117.7(2) yes . . . Mn(1) O(2) C(16) 127.8(2) yes . . . Mn(1) O(3) C(23) 129.1(2) yes . . . Mn(1) O(4) C(36) 125.8(2) yes . . . Mn(1) O(5) C(38) 120.0(3) yes . . . Mn(1) O(5) C(42) 133.1(3) yes . . . C(38) O(5) C(42) 39.0(4) yes . . . Mn(1) N(1) C(22) 124.0(2) yes . . . Mn(1) N(1) C(30) 113.58(17) yes . . . C(22) N(1) C(30) 122.0(2) yes . . . Mn(1) N(2) C(29) 124.2(2) yes . . . Mn(1) N(2) C(35) 113.58(17) yes . . . C(29) N(2) C(35) 122.0(2) yes . . . O(1) C(1) C(2) 115.1(2) yes . . . O(1) C(1) C(6) 121.3(2) yes . . . C(2) C(1) C(6) 123.5(2) yes . . . C(1) C(2) C(3) 117.5(2) yes . . . C(1) C(2) C(19) 121.5(2) yes . . . C(3) C(2) C(19) 121.0(2) yes . . . C(2) C(3) C(4) 120.4(3) yes . . . C(3) C(4) C(5) 120.7(2) yes . . . C(4) C(5) C(6) 120.9(2) yes . . . C(1) C(6) C(5) 116.9(2) yes . . . C(1) C(6) C(13) 120.2(2) yes . . . C(5) C(6) C(13) 122.8(2) yes . . . O(1) C(7) C(8) 115.0(2) yes . . . O(1) C(7) C(12) 121.3(2) yes . . . C(8) C(7) C(12) 123.7(2) yes . . . C(7) C(8) C(9) 117.5(2) yes . . . C(7) C(8) C(26) 119.6(2) yes . . 3_655 C(9) C(8) C(26) 122.9(2) yes . . 3_655 C(8) C(9) C(10) 120.9(2) yes . . . C(9) C(10) C(11) 119.8(3) yes . . . C(10) C(11) C(12) 121.8(2) yes . . . C(7) C(12) C(11) 116.4(2) yes . . . C(7) C(12) C(13) 120.7(2) yes . . . C(11) C(12) C(13) 122.8(2) yes . . . C(6) C(13) C(12) 108.3(2) yes . . . C(6) C(13) C(14) 108.6(2) yes . . . C(6) C(13) C(15) 110.9(2) yes . . . C(12) C(13) C(14) 108.3(2) yes . . . C(12) C(13) C(15) 111.1(2) yes . . . C(14) C(13) C(15) 109.6(3) yes . . . O(2) C(16) C(17) 119.1(2) yes . . . O(2) C(16) C(21) 123.2(2) yes . . . C(17) C(16) C(21) 117.8(2) yes . . . C(16) C(17) C(18) 121.7(3) yes . . . C(17) C(18) C(19) 121.2(3) yes . . . C(2) C(19) C(18) 121.5(2) yes . . . C(2) C(19) C(20) 120.5(2) yes . . . C(18) C(19) C(20) 118.0(2) yes . . . C(19) C(20) C(21) 122.1(2) yes . . . C(16) C(21) C(20) 119.1(2) yes . . . C(16) C(21) C(22) 124.2(2) yes . . . C(20) C(21) C(22) 116.7(2) yes . . . N(1) C(22) C(21) 125.9(2) yes . . . O(3) C(23) C(24) 118.6(3) yes . . . O(3) C(23) C(28) 123.8(2) yes . . . C(24) C(23) C(28) 117.6(2) yes . . . C(23) C(24) C(25) 120.8(3) yes . . . C(24) C(25) C(26) 122.6(3) yes . . . C(8) C(26) C(25) 121.4(2) yes 3_655 . . C(8) C(26) C(27) 121.5(3) yes 3_655 . . C(25) C(26) C(27) 117.1(2) yes . . . C(26) C(27) C(28) 122.3(3) yes . . . C(23) C(28) C(27) 119.5(2) yes . . . C(23) C(28) C(29) 123.2(2) yes . . . C(27) C(28) C(29) 117.3(2) yes . . . N(2) C(29) C(28) 126.3(3) yes . . . N(1) C(30) C(31) 124.5(2) yes . . . N(1) C(30) C(35) 115.3(2) yes . . . C(31) C(30) C(35) 120.2(3) yes . . . C(30) C(31) C(32) 119.0(2) yes . . . C(31) C(32) C(33) 120.9(3) yes . . . C(32) C(33) C(34) 120.6(3) yes . . . C(33) C(34) C(35) 119.2(2) yes . . . N(2) C(35) C(30) 115.3(2) yes . . . N(2) C(35) C(34) 124.6(2) yes . . . C(30) C(35) C(34) 120.0(2) yes . . . O(4) C(36) C(37) 112.5(2) yes . . . O(5) C(38) C(39) 110.9(6) yes . . . O(5) C(38) C(42) 65.6(6) yes . . . O(5) C(38) C(43) 147.2(12) yes . . . C(39) C(38) C(42) 74.7(7) yes . . . C(39) C(38) C(43) 36.7(10) yes . . . C(42) C(38) C(43) 99.4(12) yes . . . C(38) C(39) C(42) 37.7(5) yes . . . C(38) C(39) C(43) 39.3(10) yes . . . C(42) C(39) C(43) 68.9(10) yes . . . O(6) C(40) C(41) 110.7(5) yes . . . O(5) C(42) C(38) 75.4(6) yes . . . O(5) C(42) C(39) 112.2(5) yes . . . O(5) C(42) C(43) 110.0(8) yes . . . C(38) C(42) C(39) 67.7(6) yes . . . C(38) C(42) C(43) 40.0(7) yes . . . C(39) C(42) C(43) 35.0(6) yes . . . C(38) C(43) C(39) 104.0(16) yes . . . C(38) C(43) C(42) 40.6(8) yes . . . C(39) C(43) C(42) 76.1(11) yes . . . Mn(1) O(4) H(35) 112(2) no . . . C(36) O(4) H(35) 115(3) no . . . C(2) C(3) H(1) 119.8 no . . . C(4) C(3) H(1) 119.8 no . . . C(3) C(4) H(2) 119.6 no . . . C(5) C(4) H(2) 119.7 no . . . C(4) C(5) H(3) 119.5 no . . . C(6) C(5) H(3) 119.5 no . . . C(8) C(9) H(4) 119.6 no . . . C(10) C(9) H(4) 119.6 no . . . C(9) C(10) H(5) 120.1 no . . . C(11) C(10) H(5) 120.1 no . . . C(10) C(11) H(6) 119.1 no . . . C(12) C(11) H(6) 119.1 no . . . C(13) C(14) H(29) 111(2) no . . . C(13) C(14) H(30) 104(2) no . . . C(13) C(14) H(31) 107(2) no . . . H(29) C(14) H(30) 114(3) no . . . H(29) C(14) H(31) 120(2) no . . . H(30) C(14) H(31) 100(3) no . . . C(13) C(15) H(32) 109(2) no . . . C(13) C(15) H(33) 108(2) no . . . C(13) C(15) H(34) 107(2) no . . . H(32) C(15) H(33) 115(3) no . . . H(32) C(15) H(34) 115(3) no . . . H(33) C(15) H(34) 103(3) no . . . C(16) C(17) H(7) 119.2 no . . . C(18) C(17) H(7) 119.2 no . . . C(17) C(18) H(8) 119.4 no . . . C(19) C(18) H(8) 119.4 no . . . C(19) C(20) H(9) 118.9 no . . . C(21) C(20) H(9) 118.9 no . . . N(1) C(22) H(10) 117.1 no . . . C(21) C(22) H(10) 117.1 no . . . C(23) C(24) H(11) 119.6 no . . . C(25) C(24) H(11) 119.6 no . . . C(24) C(25) H(12) 118.7 no . . . C(26) C(25) H(12) 118.7 no . . . C(26) C(27) H(13) 118.8 no . . . C(28) C(27) H(13) 118.8 no . . . N(2) C(29) H(14) 116.9 no . . . C(28) C(29) H(14) 116.9 no . . . C(30) C(31) H(15) 120.5 no . . . C(32) C(31) H(15) 120.5 no . . . C(31) C(32) H(16) 119.5 no . . . C(33) C(32) H(16) 119.5 no . . . C(32) C(33) H(17) 119.7 no . . . C(34) C(33) H(17) 119.7 no . . . C(33) C(34) H(18) 120.4 no . . . C(35) C(34) H(18) 120.4 no . . . O(4) C(36) H(19) 108.7 no . . . O(4) C(36) H(20) 108.7 no . . . C(37) C(36) H(19) 108.7 no . . . C(37) C(36) H(20) 108.7 no . . . H(19) C(36) H(20) 109.5 no . . . C(36) C(37) H(21) 109.5 no . . . C(36) C(37) H(22) 109.5 no . . . C(36) C(37) H(23) 109.5 no . . . H(21) C(37) H(22) 109.5 no . . . H(21) C(37) H(23) 109.5 no . . . H(22) C(37) H(23) 109.5 no . . . O(6) C(40) H(24) 109.2 no . . . O(6) C(40) H(25) 109.2 no . . . C(41) C(40) H(24) 109.2 no . . . C(41) C(40) H(25) 109.2 no . . . H(24) C(40) H(25) 109.5 no . . . C(40) C(41) H(26) 109.5 no . . . C(40) C(41) H(27) 109.5 no . . . C(40) C(41) H(28) 109.5 no . . . H(26) C(41) H(27) 109.5 no . . . H(26) C(41) H(28) 109.5 no . . . H(27) C(41) H(28) 109.5 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(2) Mn(1) O(3) C(23) 169.0(2) ? . . . . O(3) Mn(1) O(2) C(16) 163.5(2) ? . . . . O(2) Mn(1) O(4) C(36) 69.1(2) ? . . . . O(4) Mn(1) O(2) C(16) 69.4(2) ? . . . . O(2) Mn(1) O(5) C(38) 81.8(4) ? . . . . O(2) Mn(1) O(5) C(42) 128.3(5) ? . . . . O(5) Mn(1) O(2) C(16) -105.0(2) ? . . . . O(2) Mn(1) N(1) C(22) 11.1(2) ? . . . . O(2) Mn(1) N(1) C(30) -176.11(17) ? . . . . N(1) Mn(1) O(2) C(16) -13.9(2) ? . . . . O(2) Mn(1) N(2) C(29) -137.4(8) ? . . . . O(2) Mn(1) N(2) C(35) 38.5(10) ? . . . . N(2) Mn(1) O(2) C(16) -51.7(10) ? . . . . O(3) Mn(1) O(4) C(36) -22.7(2) ? . . . . O(4) Mn(1) O(3) C(23) -99.2(2) ? . . . . O(3) Mn(1) O(5) C(38) 173.4(4) ? . . . . O(3) Mn(1) O(5) C(42) -140.0(5) ? . . . . O(5) Mn(1) O(3) C(23) 80.8(2) ? . . . . O(3) Mn(1) N(1) C(22) -142.7(8) ? . . . . O(3) Mn(1) N(1) C(30) 30.1(10) ? . . . . N(1) Mn(1) O(3) C(23) -37.1(10) ? . . . . O(3) Mn(1) N(2) C(29) 7.3(2) ? . . . . O(3) Mn(1) N(2) C(35) -176.76(17) ? . . . . N(2) Mn(1) O(3) C(23) -7.8(2) ? . . . . O(4) Mn(1) O(5) C(38) -6.3(11) ? . . . . O(4) Mn(1) O(5) C(42) 40.2(11) ? . . . . O(5) Mn(1) O(4) C(36) 157.1(8) ? . . . . O(4) Mn(1) N(1) C(22) -80.2(2) ? . . . . O(4) Mn(1) N(1) C(30) 92.65(18) ? . . . . N(1) Mn(1) O(4) C(36) 162.3(2) ? . . . . O(4) Mn(1) N(2) C(29) 101.4(2) ? . . . . O(4) Mn(1) N(2) C(35) -82.61(17) ? . . . . N(2) Mn(1) O(4) C(36) -115.7(2) ? . . . . O(5) Mn(1) N(1) C(22) 99.3(2) ? . . . . O(5) Mn(1) N(1) C(30) -87.86(18) ? . . . . N(1) Mn(1) O(5) C(38) -11.6(4) ? . . . . N(1) Mn(1) O(5) C(42) 35.0(5) ? . . . . O(5) Mn(1) N(2) C(29) -84.1(2) ? . . . . O(5) Mn(1) N(2) C(35) 91.83(17) ? . . . . N(2) Mn(1) O(5) C(38) -93.7(4) ? . . . . N(2) Mn(1) O(5) C(42) -47.2(5) ? . . . . N(1) Mn(1) N(2) C(29) -175.5(2) ? . . . . N(1) Mn(1) N(2) C(35) 0.43(17) ? . . . . N(2) Mn(1) N(1) C(22) -172.4(2) ? . . . . N(2) Mn(1) N(1) C(30) 0.45(17) ? . . . . C(1) O(1) C(7) C(8) 157.4(2) ? . . . . C(1) O(1) C(7) C(12) -24.0(4) ? . . . . C(7) O(1) C(1) C(2) -156.3(2) ? . . . . C(7) O(1) C(1) C(6) 22.9(4) ? . . . . Mn(1) O(2) C(16) C(17) -169.72(19) ? . . . . Mn(1) O(2) C(16) C(21) 10.5(3) ? . . . . Mn(1) O(3) C(23) C(24) -174.5(2) ? . . . . Mn(1) O(3) C(23) C(28) 5.2(3) ? . . . . Mn(1) O(4) C(36) C(37) -99.9(3) ? . . . . Mn(1) O(5) C(38) C(39) -176.2(4) ? . . . . Mn(1) O(5) C(38) C(42) 122.8(6) ? . . . . Mn(1) O(5) C(38) C(43) -169(2) ? . . . . Mn(1) O(5) C(42) C(38) -86.2(7) ? . . . . Mn(1) O(5) C(42) C(39) -144.1(4) ? . . . . Mn(1) O(5) C(42) C(43) -106.5(7) ? . . . . C(38) O(5) C(42) C(39) -57.9(7) ? . . . . C(38) O(5) C(42) C(43) -20.4(8) ? . . . . C(42) O(5) C(38) C(39) 61.0(7) ? . . . . C(42) O(5) C(38) C(43) 68(2) ? . . . . Mn(1) N(1) C(22) C(21) -5.1(3) ? . . . . Mn(1) N(1) C(30) C(31) 178.3(2) ? . . . . Mn(1) N(1) C(30) C(35) -1.3(2) ? . . . . C(22) N(1) C(30) C(31) -8.7(4) ? . . . . C(22) N(1) C(30) C(35) 171.7(2) ? . . . . C(30) N(1) C(22) C(21) -177.3(2) ? . . . . Mn(1) N(2) C(29) C(28) -4.6(3) ? . . . . Mn(1) N(2) C(35) C(30) -1.3(2) ? . . . . Mn(1) N(2) C(35) C(34) 178.7(2) ? . . . . C(29) N(2) C(35) C(30) 174.8(2) ? . . . . C(29) N(2) C(35) C(34) -5.2(3) ? . . . . C(35) N(2) C(29) C(28) 179.8(2) ? . . . . O(1) C(1) C(2) C(3) 178.7(2) ? . . . . O(1) C(1) C(2) C(19) -1.4(4) ? . . . . O(1) C(1) C(6) C(5) -179.2(2) ? . . . . O(1) C(1) C(6) C(13) 4.5(4) ? . . . . C(2) C(1) C(6) C(5) -0.1(3) ? . . . . C(2) C(1) C(6) C(13) -176.4(2) ? . . . . C(6) C(1) C(2) C(3) -0.4(4) ? . . . . C(6) C(1) C(2) C(19) 179.5(2) ? . . . . C(1) C(2) C(3) C(4) 0.0(4) ? . . . . C(1) C(2) C(19) C(18) -50.9(3) ? . . . . C(1) C(2) C(19) C(20) 131.5(3) ? . . . . C(3) C(2) C(19) C(18) 129.0(3) ? . . . . C(3) C(2) C(19) C(20) -48.5(3) ? . . . . C(19) C(2) C(3) C(4) -179.9(2) ? . . . . C(2) C(3) C(4) C(5) 0.9(4) ? . . . . C(3) C(4) C(5) C(6) -1.5(4) ? . . . . C(4) C(5) C(6) C(1) 1.1(4) ? . . . . C(4) C(5) C(6) C(13) 177.2(2) ? . . . . C(1) C(6) C(13) C(12) -27.4(3) ? . . . . C(1) C(6) C(13) C(14) 90.1(3) ? . . . . C(1) C(6) C(13) C(15) -149.5(3) ? . . . . C(5) C(6) C(13) C(12) 156.6(2) ? . . . . C(5) C(6) C(13) C(14) -86.0(3) ? . . . . C(5) C(6) C(13) C(15) 34.5(4) ? . . . . O(1) C(7) C(8) C(9) 178.0(3) ? . . . . O(1) C(7) C(8) C(26) -3.2(4) ? . . . 3_655 O(1) C(7) C(12) C(11) -178.2(3) ? . . . . O(1) C(7) C(12) C(13) -2.5(4) ? . . . . C(8) C(7) C(12) C(11) 0.3(5) ? . . . . C(8) C(7) C(12) C(13) 176.0(3) ? . . . . C(12) C(7) C(8) C(9) -0.6(5) ? . . . . C(12) C(7) C(8) C(26) 178.2(3) ? . . . 3_655 C(7) C(8) C(9) C(10) 0.4(5) ? . . . . C(7) C(8) C(26) C(25) -75.9(4) ? . . 3_655 3_655 C(7) C(8) C(26) C(27) 102.8(3) ? . . 3_655 3_655 C(9) C(8) C(26) C(25) 102.8(4) ? . . 3_655 3_655 C(9) C(8) C(26) C(27) -78.5(4) ? . . 3_655 3_655 C(26) C(8) C(9) C(10) -178.3(3) ? 3_655 . . . C(8) C(9) C(10) C(11) -0.1(4) ? . . . . C(9) C(10) C(11) C(12) -0.2(5) ? . . . . C(10) C(11) C(12) C(7) 0.1(4) ? . . . . C(10) C(11) C(12) C(13) -175.5(3) ? . . . . C(7) C(12) C(13) C(6) 26.5(4) ? . . . . C(7) C(12) C(13) C(14) -91.2(3) ? . . . . C(7) C(12) C(13) C(15) 148.4(3) ? . . . . C(11) C(12) C(13) C(6) -158.1(3) ? . . . . C(11) C(12) C(13) C(14) 84.2(3) ? . . . . C(11) C(12) C(13) C(15) -36.2(4) ? . . . . O(2) C(16) C(17) C(18) 178.8(2) ? . . . . O(2) C(16) C(21) C(20) -178.6(2) ? . . . . O(2) C(16) C(21) C(22) 0.5(4) ? . . . . C(17) C(16) C(21) C(20) 1.6(3) ? . . . . C(17) C(16) C(21) C(22) -179.3(2) ? . . . . C(21) C(16) C(17) C(18) -1.4(4) ? . . . . C(16) C(17) C(18) C(19) -0.3(4) ? . . . . C(17) C(18) C(19) C(2) -176.0(2) ? . . . . C(17) C(18) C(19) C(20) 1.6(4) ? . . . . C(2) C(19) C(20) C(21) 176.3(2) ? . . . . C(18) C(19) C(20) C(21) -1.3(4) ? . . . . C(19) C(20) C(21) C(16) -0.3(4) ? . . . . C(19) C(20) C(21) C(22) -179.5(2) ? . . . . C(16) C(21) C(22) N(1) -3.0(4) ? . . . . C(20) C(21) C(22) N(1) 176.1(2) ? . . . . O(3) C(23) C(24) C(25) -179.7(2) ? . . . . O(3) C(23) C(28) C(27) 179.98(19) ? . . . . O(3) C(23) C(28) C(29) 0.6(4) ? . . . . C(24) C(23) C(28) C(27) -0.3(4) ? . . . . C(24) C(23) C(28) C(29) -179.7(2) ? . . . . C(28) C(23) C(24) C(25) 0.6(4) ? . . . . C(23) C(24) C(25) C(26) -0.2(5) ? . . . . C(24) C(25) C(26) C(8) -179.2(3) ? . . . 3_655 C(24) C(25) C(26) C(27) -0.4(4) ? . . . . C(8) C(26) C(27) C(28) 179.4(2) ? 3_655 . . . C(25) C(26) C(27) C(28) 0.7(4) ? . . . . C(26) C(27) C(28) C(23) -0.3(4) ? . . . . C(26) C(27) C(28) C(29) 179.1(2) ? . . . . C(23) C(28) C(29) N(2) -0.6(4) ? . . . . C(27) C(28) C(29) N(2) -179.97(19) ? . . . . N(1) C(30) C(31) C(32) 178.6(2) ? . . . . N(1) C(30) C(35) N(2) 1.7(3) ? . . . . N(1) C(30) C(35) C(34) -178.3(2) ? . . . . C(31) C(30) C(35) N(2) -177.9(2) ? . . . . C(31) C(30) C(35) C(34) 2.1(3) ? . . . . C(35) C(30) C(31) C(32) -1.8(4) ? . . . . C(30) C(31) C(32) C(33) 0.6(4) ? . . . . C(31) C(32) C(33) C(34) 0.5(4) ? . . . . C(32) C(33) C(34) C(35) -0.2(4) ? . . . . C(33) C(34) C(35) N(2) 179.0(2) ? . . . . C(33) C(34) C(35) C(30) -1.0(4) ? . . . . O(5) C(38) C(39) C(42) -55.7(6) ? . . . . O(5) C(38) C(39) C(43) 174(2) ? . . . . O(5) C(38) C(42) C(39) 122.0(5) ? . . . . O(5) C(38) C(42) C(43) 149.4(13) ? . . . . O(5) C(38) C(43) C(39) -11(3) ? . . . . O(5) C(38) C(43) C(42) -59(2) ? . . . . C(39) C(38) C(42) O(5) -122.0(5) ? . . . . C(39) C(38) C(42) C(43) 27.4(12) ? . . . . C(42) C(38) C(39) C(43) -131(2) ? . . . . C(39) C(38) C(43) C(42) -47.9(18) ? . . . . C(43) C(38) C(39) C(42) 131(2) ? . . . . C(42) C(38) C(43) C(39) 47.9(18) ? . . . . C(43) C(38) C(42) O(5) -149.4(13) ? . . . . C(43) C(38) C(42) C(39) -27.4(12) ? . . . . C(38) C(39) C(42) O(5) 62.4(7) ? . . . . C(38) C(39) C(42) C(43) -31.0(13) ? . . . . C(38) C(39) C(43) C(42) 29.8(12) ? . . . . C(42) C(39) C(43) C(38) -29.8(12) ? . . . . C(43) C(39) C(42) O(5) 93.4(13) ? . . . . C(43) C(39) C(42) C(38) 31.0(13) ? . . . . O(5) C(42) C(43) C(38) 31.6(13) ? . . . . O(5) C(42) C(43) C(39) -100.6(11) ? . . . . C(38) C(42) C(43) C(39) -132.2(19) ? . . . . C(39) C(42) C(43) C(38) 132.2(19) ? . . . . #============================================================================== # End of CIF #============================================================================== data_10 _database_code_depnum_ccdc_archive 'CCDC 731829' #============================================================================== _audit_creation_date 2008-10-04 _audit_creation_method 'by CrystalStructure 3.8' _audit_update_record ? #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C60 H70 F12 Mn2 N4 O10 P2 ' _chemical_formula_moiety 'C60 H70 F12 Mn2 N4 O10 P2 ' _chemical_formula_weight 1407.04 _chemical_melting_point ? _chemical_absolute_configuration rmad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z #------------------------------------------------------------------------------ _cell_length_a 7.8220(13) _cell_length_b 13.9842(16) _cell_length_c 15.372(2) _cell_angle_alpha 71.281(8) _cell_angle_beta 88.558(10) _cell_angle_gamma 76.806(8) _cell_volume 1548.4(4) _cell_formula_units_Z 1 _cell_measurement_reflns_used 6724 _cell_measurement_theta_min 4.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 113.1 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour brown _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 1.509 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 726.00 _exptl_absorpt_coefficient_mu 0.556 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_absorpt_correction_T_min 0.760 _exptl_absorpt_correction_T_max 0.946 #============================================================================== # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71070 _diffrn_measurement_device_type 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_reflns_number 15142 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.934 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.934 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 19 #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 9484 _reflns_number_gt 8496 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0545 _refine_ls_wR_factor_ref 0.1507 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 9484 _refine_ls_number_parameters 862 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[0.0032Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 1.54 _refine_diff_density_min -0.94 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 2862 Friedel Pairs' _refine_ls_abs_structure_Flack 0.005(18) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.000 0.000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; F F 0.017 0.010 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Mn Mn 0.337 0.728 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; N N 0.006 0.003 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.011 0.006 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.102 0.094 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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(1) Mn 0.89559(11) 0.07563(6) -0.02717(6) 0.01386(17) Uani 1.00 1 d . . . Mn(2) Mn 1.08716(11) 0.19650(6) 0.23263(6) 0.01428(17) Uani 1.00 1 d . . . P(1) P 0.6314(2) -0.36690(13) 0.01629(12) 0.0343(4) Uani 1.00 1 d . . . P(2) P 0.5299(2) 0.20117(12) 0.62443(10) 0.0311(3) Uani 1.00 1 d . . . F(1) F 0.7798(7) -0.4302(4) -0.0262(4) 0.104(2) Uani 1.00 1 d . . . F(2) F 0.4925(6) -0.2909(4) 0.0561(3) 0.0729(16) Uani 1.00 1 d . . . F(3) F 0.4933(6) -0.3655(3) -0.0576(3) 0.0679(14) Uani 1.00 1 d . . . F(4) F 0.5970(12) -0.4680(5) 0.0858(4) 0.149(3) Uani 1.00 1 d . . . F(5) F 0.7801(5) -0.3654(2) 0.0862(2) 0.0552(12) Uani 1.00 1 d . . . F(6) F 0.6665(6) -0.2604(3) -0.0538(3) 0.0648(14) Uani 1.00 1 d . . . F(7) F 0.5839(5) 0.1717(3) 0.5335(2) 0.0472(11) Uani 1.00 1 d . . . F(8) F 0.4776(6) 0.2289(3) 0.7163(2) 0.0544(12) Uani 1.00 1 d . . . F(9) F 0.6850(10) 0.2562(8) 0.6159(5) 0.151(3) Uani 1.00 1 d . . . F(10) F 0.6440(13) 0.0979(6) 0.6828(4) 0.180(3) Uani 1.00 1 d . . . F(11) F 0.3668(9) 0.1532(6) 0.6307(4) 0.117(2) Uani 1.00 1 d . . . F(12) F 0.4193(11) 0.3085(3) 0.5679(3) 0.110(2) Uani 1.00 1 d . . . O(1) O 0.6394(4) -0.2364(2) 0.4525(2) 0.0220(9) Uani 1.00 1 d . . . O(2) O 0.7789(4) 0.0666(2) 0.0835(2) 0.0164(8) Uani 1.00 1 d . . . O(3) O 0.8747(5) 0.2178(2) -0.0557(2) 0.0205(9) Uani 1.00 1 d . . . O(4) O 1.1082(4) 0.0522(2) 0.2753(2) 0.0204(9) Uani 1.00 1 d . . . O(5) O 1.1930(4) 0.1966(2) 0.1196(2) 0.0176(9) Uani 1.00 1 d . . . O(6) O 0.6405(4) 0.0994(2) -0.1136(2) 0.0240(9) Uani 1.00 1 d . . . O(7) O 1.1553(4) 0.0440(2) 0.0481(2) 0.0180(8) Uani 1.00 1 d . . . O(8) O 1.3487(4) 0.1705(2) 0.3077(2) 0.0228(9) Uani 1.00 1 d . . . O(9) O 0.8215(5) 0.2104(3) 0.1677(2) 0.0275(10) Uani 1.00 1 d . . . O(10) O 0.3229(9) 0.0677(4) 0.4856(3) 0.0707(19) Uani 1.00 1 d . . . N(1) N 0.9155(5) -0.0746(3) -0.0097(2) 0.0146(10) Uani 1.00 1 d . . . N(2) N 1.0261(5) 0.0722(3) -0.1397(2) 0.0134(9) Uani 1.00 1 d . . . N(3) N 0.9822(6) 0.2111(3) 0.3461(3) 0.0194(11) Uani 1.00 1 d . . . N(4) N 1.0524(5) 0.3491(3) 0.2007(2) 0.0139(9) Uani 1.00 1 d . . . C(1) C 0.5298(6) -0.2853(3) 0.4234(3) 0.0153(11) Uani 1.00 1 d . . . C(2) C 0.5124(5) -0.2583(3) 0.3273(3) 0.0154(10) Uani 1.00 1 d . . . C(3) C 0.4153(6) -0.3118(3) 0.2920(3) 0.0225(13) Uani 1.00 1 d . . . C(4) C 0.3383(8) -0.3852(4) 0.3508(3) 0.0318(15) Uani 1.00 1 d . . . C(5) C 0.3522(7) -0.4060(4) 0.4462(3) 0.0278(14) Uani 1.00 1 d . . . C(6) C 0.4471(6) -0.3558(3) 0.4845(3) 0.0200(12) Uani 1.00 1 d . . . C(7) C 0.6642(6) -0.2518(3) 0.5450(3) 0.0167(11) Uani 1.00 1 d . . . C(8) C 0.7741(5) -0.1943(3) 0.5623(3) 0.0166(11) Uani 1.00 1 d . . . C(9) C 0.7932(6) -0.1978(3) 0.6530(3) 0.0190(11) Uani 1.00 1 d . . . C(10) C 0.7076(7) -0.2571(3) 0.7234(3) 0.0248(13) Uani 1.00 1 d . . . C(11) C 0.6042(6) -0.3152(3) 0.7018(3) 0.0200(11) Uani 1.00 1 d . . . C(12) C 0.5789(6) -0.3144(3) 0.6113(3) 0.0149(10) Uani 1.00 1 d . . . C(13) C 0.4547(6) -0.3744(3) 0.5883(3) 0.0197(12) Uani 1.00 1 d . . . C(14) C 0.2682(7) -0.3354(4) 0.6164(3) 0.0258(13) Uani 1.00 1 d . . . C(15) C 0.5228(7) -0.4909(3) 0.6400(3) 0.0278(14) Uani 1.00 1 d . . . C(16) C 0.7241(6) -0.0128(3) 0.1414(3) 0.0160(11) Uani 1.00 1 d . . . C(17) C 0.6265(6) 0.0013(3) 0.2158(3) 0.0154(11) Uani 1.00 1 d . . . C(18) C 0.5644(6) -0.0782(3) 0.2765(3) 0.0169(11) Uani 1.00 1 d . . . C(19) C 0.5956(6) -0.1768(3) 0.2665(3) 0.0134(10) Uani 1.00 1 d . . . C(20) C 0.6959(6) -0.1931(3) 0.1946(3) 0.0165(11) Uani 1.00 1 d . . . C(21) C 0.7608(6) -0.1139(3) 0.1324(3) 0.0164(11) Uani 1.00 1 d . . . C(22) C 0.8524(6) -0.1373(3) 0.0566(3) 0.0155(11) Uani 1.00 1 d . . . C(23) C 0.9195(6) 0.2846(3) -0.1308(3) 0.0185(12) Uani 1.00 1 d . . . C(24) C 0.8884(7) 0.3897(3) -0.1352(3) 0.0248(13) Uani 1.00 1 d . . . C(25) C 0.9362(7) 0.4621(4) -0.2089(4) 0.0328(15) Uani 1.00 1 d . . . C(26) C 1.0100(8) 0.4349(4) -0.2850(4) 0.0348(16) Uani 1.00 1 d . . . C(27) C 1.0396(7) 0.3357(4) -0.2823(4) 0.0317(14) Uani 1.00 1 d . . . C(28) C 0.9951(6) 0.2571(3) -0.2047(3) 0.0212(12) Uani 1.00 1 d . . . C(29) C 1.0483(7) 0.1513(4) -0.2033(3) 0.0222(13) Uani 1.00 1 d . . . C(30) C 0.9851(6) -0.1050(3) -0.0915(3) 0.0152(11) Uani 1.00 1 d . . . C(31) C 1.0766(6) -0.2185(3) -0.0700(3) 0.0174(11) Uani 1.00 1 d . . . C(32) C 1.1371(7) -0.2374(3) -0.1596(3) 0.0218(12) Uani 1.00 1 d . . . C(33) C 1.2528(7) -0.1656(3) -0.2110(3) 0.0269(13) Uani 1.00 1 d . . . C(34) C 1.1638(7) -0.0503(3) -0.2277(3) 0.0233(13) Uani 1.00 1 d . . . C(35) C 1.1083(6) -0.0363(3) -0.1363(3) 0.0156(11) Uani 1.00 1 d . . . C(36) C 1.0251(6) -0.0027(3) 0.3422(3) 0.0166(11) Uani 1.00 1 d . . . C(37) C 1.0414(6) -0.1073(3) 0.3528(3) 0.0181(11) Uani 1.00 1 d . . . C(38) C 0.9597(6) -0.1691(3) 0.4237(3) 0.0205(12) Uani 1.00 1 d . . . C(39) C 0.8611(6) -0.1291(3) 0.4881(3) 0.0172(11) Uani 1.00 1 d . . . C(40) C 0.8491(6) -0.0264(3) 0.4771(3) 0.0174(11) Uani 1.00 1 d . . . C(41) C 0.9282(6) 0.0381(3) 0.4067(3) 0.0165(12) Uani 1.00 1 d . . . C(42) C 0.9207(6) 0.1398(3) 0.4086(3) 0.0172(12) Uani 1.00 1 d . . . C(43) C 1.2427(6) 0.2743(3) 0.0562(3) 0.0163(12) Uani 1.00 1 d . . . C(44) C 1.3413(7) 0.2520(4) -0.0149(3) 0.0216(13) Uani 1.00 1 d . . . C(45) C 1.3955(7) 0.3290(4) -0.0834(3) 0.0276(14) Uani 1.00 1 d . . . C(46) C 1.3548(8) 0.4311(4) -0.0834(4) 0.0329(16) Uani 1.00 1 d . . . C(47) C 1.2589(7) 0.4552(4) -0.0143(4) 0.0301(15) Uani 1.00 1 d . . . C(48) C 1.2017(6) 0.3783(3) 0.0570(3) 0.0207(12) Uani 1.00 1 d . . . C(49) C 1.1042(6) 0.4095(3) 0.1272(3) 0.0199(12) Uani 1.00 1 d . . . C(50) C 0.9951(6) 0.3080(3) 0.3627(3) 0.0190(12) Uani 1.00 1 d . . . C(51) C 0.8859(8) 0.3393(4) 0.4369(3) 0.0287(14) Uani 1.00 1 d . . . C(52) C 0.9249(8) 0.4396(3) 0.4429(3) 0.0280(14) Uani 1.00 1 d . . . C(53) C 0.8902(8) 0.5268(4) 0.3496(4) 0.0313(15) Uani 1.00 1 d . . . C(54) C 0.9964(7) 0.4920(3) 0.2760(3) 0.0241(13) Uani 1.00 1 d . . . C(55) C 0.9538(6) 0.3934(3) 0.2693(3) 0.0172(11) Uani 1.00 1 d . . . C(56) C 0.5197(7) 0.0311(4) -0.1008(4) 0.0317(16) Uani 1.00 1 d . . . C(57) C 1.2429(7) -0.0558(4) 0.1092(3) 0.0301(14) Uani 1.00 1 d . . . C(58) C 1.4616(7) 0.2400(4) 0.3025(4) 0.0350(17) Uani 1.00 1 d . . . C(59) C 0.7196(9) 0.3037(5) 0.1104(4) 0.0412(18) Uani 1.00 1 d . . . C(60) C 0.3315(8) -0.0373(4) 0.5332(4) 0.0380(16) Uani 1.00 1 d . . . H(1) H 0.4028 -0.2973 0.2275 0.029 Uiso 1.00 1 c R . . H(2) H 0.2751 -0.4223 0.3265 0.044 Uiso 1.00 1 c R . . H(3) H 0.2952 -0.4557 0.4854 0.036 Uiso 1.00 1 c R . . H(4) H 0.8663 -0.1587 0.6675 0.022 Uiso 1.00 1 c R . . H(5) H 0.7200 -0.2576 0.7849 0.029 Uiso 1.00 1 c R . . H(6) H 0.5484 -0.3572 0.7497 0.024 Uiso 1.00 1 c R . . H(7) H 0.2509 -0.2645 0.6119 0.033 Uiso 1.00 1 c R . . H(8) H 0.2544 -0.3753 0.6780 0.033 Uiso 1.00 1 c R . . H(9) H 0.1842 -0.3425 0.5767 0.033 Uiso 1.00 1 c R . . H(10) H 0.4264 -0.5231 0.6535 0.034 Uiso 1.00 1 c R . . H(11) H 0.5839 -0.4998 0.6957 0.034 Uiso 1.00 1 c R . . H(12) H 0.6003 -0.5218 0.6028 0.034 Uiso 1.00 1 c R . . H(13) H 0.6025 0.0672 0.2247 0.019 Uiso 1.00 1 c R . . H(14) H 0.4989 -0.0659 0.3263 0.021 Uiso 1.00 1 c R . . H(15) H 0.7211 -0.2598 0.1875 0.019 Uiso 1.00 1 c R . . H(16) H 0.8676 -0.2063 0.0555 0.020 Uiso 1.00 1 c R . . H(17) H 0.8335 0.4103 -0.0861 0.029 Uiso 1.00 1 c R . . H(18) H 0.9196 0.5316 -0.2091 0.037 Uiso 1.00 1 c R . . H(19) H 1.0382 0.4862 -0.3373 0.038 Uiso 1.00 1 c R . . H(20) H 1.0912 0.3170 -0.3328 0.035 Uiso 1.00 1 c R . . H(21) H 1.1059 0.1397 -0.2554 0.028 Uiso 1.00 1 c R . . H(22) H 0.8888 -0.0899 -0.1340 0.019 Uiso 1.00 1 c R . . H(23) H 1.1754 -0.2352 -0.0287 0.022 Uiso 1.00 1 c R . . H(24) H 0.9972 -0.2606 -0.0428 0.022 Uiso 1.00 1 c R . . H(25) H 1.2020 -0.3073 -0.1457 0.026 Uiso 1.00 1 c R . . H(26) H 1.0365 -0.2263 -0.1981 0.026 Uiso 1.00 1 c R . . H(27) H 1.3600 -0.1825 -0.1758 0.033 Uiso 1.00 1 c R . . H(28) H 1.2767 -0.1758 -0.2687 0.033 Uiso 1.00 1 c R . . H(29) H 1.2442 -0.0086 -0.2537 0.028 Uiso 1.00 1 c R . . H(30) H 1.0633 -0.0304 -0.2686 0.028 Uiso 1.00 1 c R . . H(31) H 1.2115 -0.0589 -0.0969 0.020 Uiso 1.00 1 c R . . H(32) H 1.1086 -0.1368 0.3115 0.022 Uiso 1.00 1 c R . . H(33) H 0.9706 -0.2398 0.4288 0.025 Uiso 1.00 1 c R . . H(34) H 0.7838 0.0024 0.5194 0.022 Uiso 1.00 1 c R . . H(35) H 0.8668 0.1578 0.4591 0.022 Uiso 1.00 1 c R . . H(36) H 1.3716 0.1827 -0.0161 0.027 Uiso 1.00 1 c R . . H(37) H 1.4616 0.3120 -0.1312 0.033 Uiso 1.00 1 c R . . H(38) H 1.3930 0.4835 -0.1308 0.041 Uiso 1.00 1 c R . . H(39) H 1.2303 0.5250 -0.0144 0.035 Uiso 1.00 1 c R . . H(40) H 1.0745 0.4817 0.1190 0.025 Uiso 1.00 1 c R . . H(41) H 1.1149 0.3003 0.3794 0.024 Uiso 1.00 1 c R . . H(42) H 0.7644 0.3505 0.4216 0.038 Uiso 1.00 1 c R . . H(43) H 0.9160 0.2858 0.4945 0.038 Uiso 1.00 1 c R . . H(44) H 0.8519 0.4616 0.4865 0.036 Uiso 1.00 1 c R . . H(45) H 1.0448 0.4262 0.4624 0.036 Uiso 1.00 1 c R . . H(46) H 0.7686 0.5442 0.3321 0.039 Uiso 1.00 1 c R . . H(47) H 0.9231 0.5860 0.3552 0.039 Uiso 1.00 1 c R . . H(48) H 0.9682 0.5455 0.2183 0.031 Uiso 1.00 1 c R . . H(49) H 1.1183 0.4788 0.2915 0.030 Uiso 1.00 1 c R . . H(50) H 0.8316 0.4075 0.2543 0.020 Uiso 1.00 1 c 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Mn(1) 0.0163(3) 0.0126(3) 0.0134(3) -0.0046(2) 0.0033(2) -0.0046(2) Mn(2) 0.0167(3) 0.0130(3) 0.0158(3) -0.0058(2) 0.0042(2) -0.0070(2) P(1) 0.0326(8) 0.0400(8) 0.0338(8) -0.0057(6) -0.0063(6) -0.0182(6) P(2) 0.0348(8) 0.0334(7) 0.0245(7) -0.0077(6) 0.0109(6) -0.0096(5) F(1) 0.079(3) 0.130(4) 0.112(4) 0.048(3) -0.028(3) -0.099(4) F(2) 0.059(2) 0.088(3) 0.071(3) 0.009(2) -0.001(2) -0.043(2) F(3) 0.081(3) 0.054(2) 0.070(3) -0.033(2) -0.038(2) -0.005(2) F(4) 0.207(8) 0.125(5) 0.095(4) -0.125(5) -0.064(5) 0.056(4) F(5) 0.060(2) 0.044(2) 0.058(2) 0.0092(18) -0.035(2) -0.0252(18) F(6) 0.082(3) 0.052(2) 0.057(2) -0.026(2) -0.028(2) -0.0026(19) F(7) 0.043(2) 0.069(2) 0.045(2) -0.0180(18) 0.0211(18) -0.0357(19) F(8) 0.072(2) 0.060(2) 0.0216(18) 0.007(2) 0.0103(18) -0.0165(16) F(9) 0.115(5) 0.322(12) 0.124(5) -0.155(7) 0.074(4) -0.152(7) F(10) 0.232(9) 0.151(6) 0.058(3) 0.144(6) -0.011(4) -0.029(3) F(11) 0.123(5) 0.193(6) 0.136(5) -0.127(5) 0.103(4) -0.135(5) F(12) 0.209(7) 0.049(3) 0.036(2) 0.025(3) -0.005(3) -0.003(2) O(1) 0.0275(19) 0.0297(19) 0.0135(16) -0.0207(14) 0.0015(14) -0.0039(13) O(2) 0.0209(18) 0.0148(17) 0.0173(17) -0.0079(13) 0.0069(14) -0.0080(13) O(3) 0.027(2) 0.0134(17) 0.0188(18) -0.0047(14) 0.0060(15) -0.0032(13) O(4) 0.0214(19) 0.0191(18) 0.0244(19) -0.0096(14) 0.0128(15) -0.0094(14) O(5) 0.0259(19) 0.0138(17) 0.0159(17) -0.0080(13) 0.0072(15) -0.0067(13) O(6) 0.0179(18) 0.029(2) 0.0272(19) -0.0080(14) 0.0004(15) -0.0094(15) O(7) 0.0149(17) 0.0199(18) 0.0187(17) -0.0028(12) 0.0020(14) -0.0064(13) O(8) 0.0196(18) 0.0212(19) 0.0254(19) -0.0026(14) -0.0026(15) -0.0055(14) O(9) 0.0214(19) 0.037(2) 0.032(2) -0.0093(15) 0.0004(17) -0.0203(17) O(10) 0.127(5) 0.058(3) 0.030(2) -0.055(3) -0.019(3) 0.006(2) N(1) 0.0139(19) 0.019(2) 0.0145(19) -0.0040(15) 0.0014(16) -0.0093(16) N(2) 0.0104(18) 0.016(2) 0.0117(18) -0.0008(14) 0.0025(15) -0.0031(14) N(3) 0.024(2) 0.022(2) 0.020(2) -0.0117(17) 0.0056(18) -0.0127(17) N(4) 0.016(2) 0.013(2) 0.0133(19) -0.0049(15) -0.0008(16) -0.0040(15) C(1) 0.018(2) 0.013(2) 0.017(2) -0.0064(16) 0.0045(18) -0.0064(16) C(2) 0.012(2) 0.019(2) 0.016(2) -0.0044(16) 0.0014(17) -0.0071(17) C(3) 0.026(2) 0.022(2) 0.024(2) -0.0079(19) 0.006(2) -0.0127(19) C(4) 0.043(3) 0.041(3) 0.027(2) -0.029(2) 0.004(2) -0.019(2) C(5) 0.035(3) 0.034(2) 0.021(2) -0.021(2) 0.006(2) -0.008(2) C(6) 0.023(2) 0.018(2) 0.020(2) -0.0092(18) 0.006(2) -0.0066(18) C(7) 0.018(2) 0.018(2) 0.015(2) -0.0035(17) 0.0025(18) -0.0071(17) C(8) 0.011(2) 0.023(2) 0.015(2) -0.0039(16) 0.0037(17) -0.0050(17) C(9) 0.021(2) 0.019(2) 0.016(2) -0.0072(18) -0.0008(19) -0.0031(17) C(10) 0.037(2) 0.026(2) 0.011(2) -0.011(2) 0.002(2) -0.0033(18) C(11) 0.023(2) 0.018(2) 0.019(2) -0.0081(18) 0.0075(19) -0.0041(17) C(12) 0.015(2) 0.012(2) 0.017(2) -0.0019(16) 0.0008(18) -0.0042(16) C(13) 0.024(2) 0.020(2) 0.020(2) -0.0127(19) 0.007(2) -0.0072(18) C(14) 0.028(2) 0.029(2) 0.025(2) -0.013(2) 0.009(2) -0.011(2) C(15) 0.032(2) 0.021(2) 0.031(2) -0.010(2) 0.004(2) -0.007(2) C(16) 0.017(2) 0.016(2) 0.015(2) -0.0058(17) 0.0020(19) -0.0037(18) C(17) 0.021(2) 0.014(2) 0.013(2) -0.0061(17) 0.0001(19) -0.0062(17) C(18) 0.018(2) 0.023(2) 0.011(2) -0.0063(18) 0.0040(18) -0.0074(18) C(19) 0.017(2) 0.012(2) 0.011(2) -0.0047(16) -0.0037(17) -0.0009(15) C(20) 0.017(2) 0.015(2) 0.016(2) -0.0014(17) 0.0009(19) -0.0051(17) C(21) 0.015(2) 0.020(2) 0.016(2) -0.0050(17) 0.0002(18) -0.0086(18) C(22) 0.018(2) 0.017(2) 0.014(2) -0.0062(17) 0.0024(18) -0.0077(17) C(23) 0.014(2) 0.015(2) 0.024(2) -0.0049(17) -0.004(2) -0.0002(19) C(24) 0.023(2) 0.019(2) 0.030(2) 0.0005(19) 0.002(2) -0.008(2) C(25) 0.031(3) 0.020(2) 0.042(3) -0.008(2) -0.002(2) -0.002(2) C(26) 0.033(3) 0.024(3) 0.038(3) -0.009(2) 0.014(2) 0.002(2) C(27) 0.028(2) 0.026(2) 0.032(3) -0.005(2) 0.012(2) 0.000(2) C(28) 0.020(2) 0.020(2) 0.022(2) -0.0042(19) 0.005(2) -0.0049(19) C(29) 0.020(2) 0.033(3) 0.017(2) -0.012(2) 0.007(2) -0.009(2) C(30) 0.017(2) 0.018(2) 0.012(2) -0.0033(17) 0.0048(18) -0.0077(17) C(31) 0.020(2) 0.019(2) 0.016(2) -0.0097(18) 0.0079(19) -0.0059(17) C(32) 0.030(2) 0.019(2) 0.016(2) -0.003(2) 0.005(2) -0.0063(18) C(33) 0.039(3) 0.025(2) 0.019(2) -0.007(2) 0.016(2) -0.012(2) C(34) 0.031(2) 0.020(2) 0.020(2) -0.007(2) 0.005(2) -0.0063(19) C(35) 0.018(2) 0.015(2) 0.017(2) -0.0044(16) 0.0070(18) -0.0088(17) C(36) 0.018(2) 0.017(2) 0.015(2) -0.0071(17) 0.0012(19) -0.0025(18) C(37) 0.018(2) 0.020(2) 0.018(2) -0.0038(17) 0.0053(19) -0.0080(18) C(38) 0.017(2) 0.022(2) 0.023(2) -0.0077(18) 0.006(2) -0.0058(19) C(39) 0.014(2) 0.024(2) 0.014(2) -0.0067(17) -0.0014(18) -0.0035(18) C(40) 0.016(2) 0.022(2) 0.018(2) -0.0089(18) 0.0039(19) -0.0083(18) C(41) 0.019(2) 0.020(2) 0.012(2) -0.0094(18) 0.0014(19) -0.0038(18) C(42) 0.017(2) 0.019(2) 0.020(2) -0.0049(18) 0.005(2) -0.0115(19) C(43) 0.017(2) 0.017(2) 0.018(2) -0.0079(18) 0.0002(19) -0.0071(18) C(44) 0.024(2) 0.019(2) 0.024(2) -0.0103(19) 0.007(2) -0.0068(19) C(45) 0.027(2) 0.028(2) 0.027(2) -0.011(2) 0.006(2) -0.005(2) C(46) 0.044(3) 0.034(3) 0.024(2) -0.021(2) 0.017(2) -0.007(2) C(47) 0.038(3) 0.019(2) 0.030(3) -0.007(2) 0.007(2) -0.005(2) C(48) 0.020(2) 0.017(2) 0.024(2) -0.0032(18) 0.004(2) -0.007(2) C(49) 0.022(2) 0.018(2) 0.021(2) -0.0030(18) -0.005(2) -0.0099(19) C(50) 0.021(2) 0.016(2) 0.024(2) -0.0056(17) 0.003(2) -0.0114(18) C(51) 0.039(3) 0.031(2) 0.026(2) -0.017(2) 0.017(2) -0.016(2) C(52) 0.046(3) 0.021(2) 0.023(2) -0.011(2) 0.012(2) -0.0141(19) C(53) 0.044(3) 0.019(2) 0.035(3) -0.002(2) 0.004(2) -0.018(2) C(54) 0.034(2) 0.018(2) 0.023(2) -0.007(2) 0.000(2) -0.0113(19) C(55) 0.019(2) 0.020(2) 0.012(2) -0.0036(17) -0.0004(19) -0.0052(17) C(56) 0.023(2) 0.035(3) 0.040(3) -0.015(2) 0.000(2) -0.010(2) C(57) 0.033(3) 0.024(2) 0.026(2) 0.005(2) -0.011(2) -0.006(2) C(58) 0.023(2) 0.043(3) 0.042(3) -0.017(2) 0.002(2) -0.010(2) C(59) 0.042(3) 0.036(3) 0.043(3) -0.005(2) 0.005(3) -0.013(2) C(60) 0.046(3) 0.033(3) 0.030(3) -0.005(2) -0.004(2) -0.005(2) #============================================================================== _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _computing_structure_solution SIR97 _computing_structure_refinement CRYSTALS _computing_publication_material 'CrystalStructure 3.8' _computing_molecular_graphics ? #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 Mn(1) O(2) 1.891(3) yes . . Mn(1) O(3) 1.862(3) yes . . Mn(1) O(6) 2.325(4) yes . . Mn(1) O(7) 2.245(3) yes . . Mn(1) N(1) 2.000(4) yes . . Mn(1) N(2) 1.995(4) yes . . Mn(2) O(4) 1.880(3) yes . . Mn(2) O(5) 1.906(3) yes . . Mn(2) O(8) 2.271(4) yes . . Mn(2) O(9) 2.269(4) yes . . Mn(2) N(3) 1.960(4) yes . . Mn(2) N(4) 1.984(4) yes . . P(1) F(1) 1.556(6) yes . . P(1) F(2) 1.595(5) yes . . P(1) F(3) 1.579(5) yes . . P(1) F(4) 1.549(7) yes . . P(1) F(5) 1.612(5) yes . . P(1) F(6) 1.611(4) yes . . P(2) F(7) 1.600(4) yes . . P(2) F(8) 1.600(4) yes . . P(2) F(9) 1.561(10) yes . . P(2) F(10) 1.519(7) yes . . P(2) F(11) 1.558(8) yes . . P(2) F(12) 1.537(4) yes . . O(1) C(1) 1.372(6) yes . . O(1) C(7) 1.380(6) yes . . O(2) C(16) 1.332(5) yes . . O(3) C(23) 1.329(6) yes . . O(4) C(36) 1.325(6) yes . . O(5) C(43) 1.333(5) yes . . O(6) C(56) 1.458(8) yes . . O(7) C(57) 1.433(5) yes . . O(8) C(58) 1.439(8) yes . . O(9) C(59) 1.392(6) yes . . O(10) C(60) 1.402(7) yes . . N(1) C(22) 1.284(6) yes . . N(1) C(30) 1.504(6) yes . . N(2) C(29) 1.262(6) yes . . N(2) C(35) 1.492(6) yes . . N(3) C(42) 1.315(6) yes . . N(3) C(50) 1.481(7) yes . . N(4) C(49) 1.295(6) yes . . N(4) C(55) 1.499(6) yes . . C(1) C(2) 1.405(6) yes . . C(1) C(6) 1.393(6) yes . . C(2) C(3) 1.403(8) yes . . C(2) C(19) 1.490(6) yes . . C(3) C(4) 1.376(7) yes . . C(4) C(5) 1.402(8) yes . . C(5) C(6) 1.384(9) yes . . C(6) C(13) 1.532(7) yes . . C(7) C(8) 1.386(7) yes . . C(7) C(12) 1.382(6) yes . . C(8) C(9) 1.391(7) yes . . C(8) C(39) 1.474(6) yes . . C(9) C(10) 1.396(6) yes . . C(10) C(11) 1.383(8) yes . . C(11) C(12) 1.406(7) yes . . C(12) C(13) 1.534(8) yes . . C(13) C(14) 1.539(7) yes . . C(13) C(15) 1.537(6) yes . . C(16) C(17) 1.400(7) yes . . C(16) C(21) 1.428(7) yes . . C(17) C(18) 1.379(6) yes . . C(18) C(19) 1.402(7) yes . . C(19) C(20) 1.387(6) yes . . C(20) C(21) 1.397(6) yes . . C(21) C(22) 1.441(7) yes . . C(23) C(24) 1.414(7) yes . . C(23) C(28) 1.389(8) yes . . C(24) C(25) 1.365(7) yes . . C(25) C(26) 1.412(9) yes . . C(26) C(27) 1.340(8) yes . . C(27) C(28) 1.436(7) yes . . C(28) C(29) 1.436(8) yes . . C(30) C(31) 1.516(6) yes . . C(30) C(35) 1.513(6) yes . . C(31) C(32) 1.528(7) yes . . C(32) C(33) 1.523(7) yes . . C(33) C(34) 1.543(7) yes . . C(34) C(35) 1.519(7) yes . . C(36) C(37) 1.395(7) yes . . C(36) C(41) 1.418(7) yes . . C(37) C(38) 1.398(6) yes . . C(38) C(39) 1.418(7) yes . . C(39) C(40) 1.372(7) yes . . C(40) C(41) 1.401(6) yes . . C(41) C(42) 1.420(7) yes . . C(43) C(44) 1.398(7) yes . . C(43) C(48) 1.419(7) yes . . C(44) C(45) 1.381(7) yes . . C(45) C(46) 1.389(8) yes . . C(46) C(47) 1.371(9) yes . . C(47) C(48) 1.413(7) yes . . C(48) C(49) 1.429(8) yes . . C(50) C(51) 1.525(8) yes . . C(50) C(55) 1.530(5) yes . . C(51) C(52) 1.533(9) yes . . C(52) C(53) 1.536(6) yes . . C(53) C(54) 1.526(8) yes . . C(54) C(55) 1.526(8) yes . . C(3) H(1) 0.950 no . . C(4) H(2) 0.950 no . . C(5) H(3) 0.950 no . . C(9) H(4) 0.950 no . . C(10) H(5) 0.950 no . . C(11) H(6) 0.950 no . . C(14) H(7) 0.950 no . . C(14) H(8) 0.950 no . . C(14) H(9) 0.950 no . . C(15) H(10) 0.950 no . . C(15) H(11) 0.950 no . . C(15) H(12) 0.950 no . . C(17) H(13) 0.950 no . . C(18) H(14) 0.950 no . . C(20) H(15) 0.950 no . . C(22) H(16) 0.950 no . . C(24) H(17) 0.950 no . . C(25) H(18) 0.950 no . . C(26) H(19) 0.950 no . . C(27) H(20) 0.950 no . . C(29) H(21) 0.950 no . . C(30) H(22) 0.950 no . . C(31) H(23) 0.950 no . . C(31) H(24) 0.950 no . . C(32) H(25) 0.950 no . . C(32) H(26) 0.950 no . . C(33) H(27) 0.950 no . . C(33) H(28) 0.950 no . . C(34) H(29) 0.950 no . . C(34) H(30) 0.950 no . . C(35) H(31) 0.950 no . . C(37) H(32) 0.950 no . . C(38) H(33) 0.950 no . . C(40) H(34) 0.950 no . . C(42) H(35) 0.950 no . . C(44) H(36) 0.950 no . . C(45) H(37) 0.950 no . . C(46) H(38) 0.950 no . . C(47) H(39) 0.950 no . . C(49) H(40) 0.950 no . . C(50) H(41) 0.950 no . . C(51) H(42) 0.950 no . . C(51) H(43) 0.950 no . . C(52) H(44) 0.950 no . . C(52) H(45) 0.950 no . . C(53) H(46) 0.950 no . . C(53) H(47) 0.950 no . . C(54) H(48) 0.950 no . . C(54) H(49) 0.950 no . . C(55) H(50) 0.950 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O(2) Mn(1) O(3) 92.44(16) yes . . . O(2) Mn(1) O(6) 94.08(15) yes . . . O(2) Mn(1) O(7) 90.34(14) yes . . . O(2) Mn(1) N(1) 92.17(16) yes . . . O(2) Mn(1) N(2) 175.20(15) yes . . . O(3) Mn(1) O(6) 92.84(15) yes . . . O(3) Mn(1) O(7) 90.10(15) yes . . . O(3) Mn(1) N(1) 174.44(18) yes . . . O(3) Mn(1) N(2) 92.14(17) yes . . . O(6) Mn(1) O(7) 174.57(15) yes . . . O(6) Mn(1) N(1) 83.74(15) yes . . . O(6) Mn(1) N(2) 87.11(15) yes . . . O(7) Mn(1) N(1) 92.97(15) yes . . . O(7) Mn(1) N(2) 88.23(15) yes . . . N(1) Mn(1) N(2) 83.32(17) yes . . . O(4) Mn(2) O(5) 94.08(16) yes . . . O(4) Mn(2) O(8) 88.84(15) yes . . . O(4) Mn(2) O(9) 86.96(16) yes . . . O(4) Mn(2) N(3) 91.74(18) yes . . . O(4) Mn(2) N(4) 173.56(18) yes . . . O(5) Mn(2) O(8) 93.21(15) yes . . . O(5) Mn(2) O(9) 89.83(16) yes . . . O(5) Mn(2) N(3) 173.98(18) yes . . . O(5) Mn(2) N(4) 92.36(16) yes . . . O(8) Mn(2) O(9) 174.99(13) yes . . . O(8) Mn(2) N(3) 85.35(17) yes . . . O(8) Mn(2) N(4) 90.84(16) yes . . . O(9) Mn(2) N(3) 92.03(18) yes . . . O(9) Mn(2) N(4) 93.02(16) yes . . . N(3) Mn(2) N(4) 81.83(18) yes . . . F(1) P(1) F(2) 172.8(3) yes . . . F(1) P(1) F(3) 90.1(3) yes . . . F(1) P(1) F(4) 91.2(3) yes . . . F(1) P(1) F(5) 87.6(3) yes . . . F(1) P(1) F(6) 90.0(2) yes . . . F(2) P(1) F(3) 93.1(2) yes . . . F(2) P(1) F(4) 95.1(3) yes . . . F(2) P(1) F(5) 88.8(2) yes . . . F(2) P(1) F(6) 83.7(2) yes . . . F(3) P(1) F(4) 92.4(3) yes . . . F(3) P(1) F(5) 176.2(2) yes . . . F(3) P(1) F(6) 88.6(2) yes . . . F(4) P(1) F(5) 90.7(3) yes . . . F(4) P(1) F(6) 178.4(3) yes . . . F(5) P(1) F(6) 88.4(2) yes . . . F(7) P(2) F(8) 179.1(2) yes . . . F(7) P(2) F(9) 90.7(3) yes . . . F(7) P(2) F(10) 90.0(3) yes . . . F(7) P(2) F(11) 90.2(3) yes . . . F(7) P(2) F(12) 91.9(2) yes . . . F(8) P(2) F(9) 89.3(4) yes . . . F(8) P(2) F(10) 89.1(3) yes . . . F(8) P(2) F(11) 89.8(3) yes . . . F(8) P(2) F(12) 89.0(2) yes . . . F(9) P(2) F(10) 92.0(5) yes . . . F(9) P(2) F(11) 176.3(4) yes . . . F(9) P(2) F(12) 85.7(4) yes . . . F(10) P(2) F(11) 91.6(4) yes . . . F(10) P(2) F(12) 177.0(5) yes . . . F(11) P(2) F(12) 90.8(4) yes . . . C(1) O(1) C(7) 120.3(3) yes . . . Mn(1) O(2) C(16) 129.7(3) yes . . . Mn(1) O(3) C(23) 129.2(3) yes . . . Mn(2) O(4) C(36) 128.5(3) yes . . . Mn(2) O(5) C(43) 128.4(3) yes . . . Mn(1) O(6) C(56) 128.7(2) yes . . . Mn(1) O(7) C(57) 124.0(3) yes . . . Mn(2) O(8) C(58) 130.7(2) yes . . . Mn(2) O(9) C(59) 123.1(4) yes . . . Mn(1) N(1) C(22) 125.3(3) yes . . . Mn(1) N(1) C(30) 112.9(2) yes . . . C(22) N(1) C(30) 120.9(4) yes . . . Mn(1) N(2) C(29) 124.9(4) yes . . . Mn(1) N(2) C(35) 111.5(2) yes . . . C(29) N(2) C(35) 123.4(4) yes . . . Mn(2) N(3) C(42) 125.4(4) yes . . . Mn(2) N(3) C(50) 113.6(3) yes . . . C(42) N(3) C(50) 120.6(4) yes . . . Mn(2) N(4) C(49) 125.4(3) yes . . . Mn(2) N(4) C(55) 114.4(2) yes . . . C(49) N(4) C(55) 120.2(4) yes . . . O(1) C(1) C(2) 113.6(3) yes . . . O(1) C(1) C(6) 122.4(4) yes . . . C(2) C(1) C(6) 124.0(5) yes . . . C(1) C(2) C(3) 117.2(4) yes . . . C(1) C(2) C(19) 120.7(4) yes . . . C(3) C(2) C(19) 122.2(4) yes . . . C(2) C(3) C(4) 120.1(5) yes . . . C(3) C(4) C(5) 120.7(6) yes . . . C(4) C(5) C(6) 121.5(5) yes . . . C(1) C(6) C(5) 116.4(4) yes . . . C(1) C(6) C(13) 122.1(5) yes . . . C(5) C(6) C(13) 121.5(4) yes . . . O(1) C(7) C(8) 112.9(4) yes . . . O(1) C(7) C(12) 122.1(4) yes . . . C(8) C(7) C(12) 124.9(4) yes . . . C(7) C(8) C(9) 116.7(4) yes . . . C(7) C(8) C(39) 122.1(4) yes . . . C(9) C(8) C(39) 121.2(4) yes . . . C(8) C(9) C(10) 121.7(5) yes . . . C(9) C(10) C(11) 118.6(4) yes . . . C(10) C(11) C(12) 122.3(4) yes . . . C(7) C(12) C(11) 115.8(4) yes . . . C(7) C(12) C(13) 122.9(4) yes . . . C(11) C(12) C(13) 121.2(4) yes . . . C(6) C(13) C(12) 109.8(4) yes . . . C(6) C(13) C(14) 108.3(3) yes . . . C(6) C(13) C(15) 109.7(4) yes . . . C(12) C(13) C(14) 109.5(4) yes . . . C(12) C(13) C(15) 109.2(4) yes . . . C(14) C(13) C(15) 110.3(4) yes . . . O(2) C(16) C(17) 119.6(4) yes . . . O(2) C(16) C(21) 123.2(4) yes . . . C(17) C(16) C(21) 117.2(4) yes . . . C(16) C(17) C(18) 121.6(4) yes . . . C(17) C(18) C(19) 121.5(4) yes . . . C(2) C(19) C(18) 120.5(4) yes . . . C(2) C(19) C(20) 121.6(4) yes . . . C(18) C(19) C(20) 117.8(4) yes . . . C(19) C(20) C(21) 121.7(4) yes . . . C(16) C(21) C(20) 120.2(4) yes . . . C(16) C(21) C(22) 122.7(4) yes . . . C(20) C(21) C(22) 116.9(4) yes . . . N(1) C(22) C(21) 126.7(5) yes . . . O(3) C(23) C(24) 117.7(5) yes . . . O(3) C(23) C(28) 123.9(4) yes . . . C(24) C(23) C(28) 118.4(4) yes . . . C(23) C(24) C(25) 120.9(5) yes . . . C(24) C(25) C(26) 120.8(5) yes . . . C(25) C(26) C(27) 119.0(5) yes . . . C(26) C(27) C(28) 121.5(5) yes . . . C(23) C(28) C(27) 119.2(5) yes . . . C(23) C(28) C(29) 122.7(4) yes . . . C(27) C(28) C(29) 117.7(5) yes . . . N(2) C(29) C(28) 126.4(5) yes . . . N(1) C(30) C(31) 114.9(3) yes . . . N(1) C(30) C(35) 107.3(4) yes . . . C(31) C(30) C(35) 110.6(3) yes . . . C(30) C(31) C(32) 108.7(3) yes . . . C(31) C(32) C(33) 112.4(4) yes . . . C(32) C(33) C(34) 112.0(4) yes . . . C(33) C(34) C(35) 108.8(3) yes . . . N(2) C(35) C(30) 108.7(3) yes . . . N(2) C(35) C(34) 115.7(3) yes . . . C(30) C(35) C(34) 110.9(4) yes . . . O(4) C(36) C(37) 118.4(4) yes . . . O(4) C(36) C(41) 123.3(4) yes . . . C(37) C(36) C(41) 118.2(4) yes . . . C(36) C(37) C(38) 120.6(4) yes . . . C(37) C(38) C(39) 121.7(4) yes . . . C(8) C(39) C(38) 121.5(4) yes . . . C(8) C(39) C(40) 121.9(4) yes . . . C(38) C(39) C(40) 116.6(4) yes . . . C(39) C(40) C(41) 123.3(4) yes . . . C(36) C(41) C(40) 119.5(4) yes . . . C(36) C(41) C(42) 122.7(4) yes . . . C(40) C(41) C(42) 117.6(4) yes . . . N(3) C(42) C(41) 125.3(5) yes . . . O(5) C(43) C(44) 118.0(4) yes . . . O(5) C(43) C(48) 123.8(4) yes . . . C(44) C(43) C(48) 118.2(4) yes . . . C(43) C(44) C(45) 121.1(5) yes . . . C(44) C(45) C(46) 121.0(5) yes . . . C(45) C(46) C(47) 119.2(5) yes . . . C(46) C(47) C(48) 121.3(5) yes . . . C(43) C(48) C(47) 119.2(5) yes . . . C(43) C(48) C(49) 122.9(4) yes . . . C(47) C(48) C(49) 117.9(5) yes . . . N(4) C(49) C(48) 126.4(4) yes . . . N(3) C(50) C(51) 118.3(4) yes . . . N(3) C(50) C(55) 105.7(4) yes . . . C(51) C(50) C(55) 111.3(3) yes . . . C(50) C(51) C(52) 108.6(4) yes . . . C(51) C(52) C(53) 111.8(5) yes . . . C(52) C(53) C(54) 110.6(4) yes . . . C(53) C(54) C(55) 110.4(4) yes . . . N(4) C(55) C(50) 106.3(3) yes . . . N(4) C(55) C(54) 116.1(4) yes . . . C(50) C(55) C(54) 109.3(4) yes . . . C(2) C(3) H(1) 119.9 no . . . C(4) C(3) H(1) 119.9 no . . . C(3) C(4) H(2) 119.6 no . . . C(5) C(4) H(2) 119.6 no . . . C(4) C(5) H(3) 119.3 no . . . C(6) C(5) H(3) 119.3 no . . . C(8) C(9) H(4) 119.1 no . . . C(10) C(9) H(4) 119.1 no . . . C(9) C(10) H(5) 120.7 no . . . C(11) C(10) H(5) 120.7 no . . . C(10) C(11) H(6) 118.8 no . . . C(12) C(11) H(6) 118.8 no . . . C(13) C(14) H(7) 109.5 no . . . C(13) C(14) H(8) 109.5 no . . . C(13) C(14) H(9) 109.5 no . . . H(7) C(14) H(8) 109.5 no . . . H(7) C(14) H(9) 109.5 no . . . H(8) C(14) H(9) 109.5 no . . . C(13) C(15) H(10) 109.5 no . . . C(13) C(15) H(11) 109.5 no . . . C(13) C(15) H(12) 109.5 no . . . H(10) C(15) H(11) 109.5 no . . . H(10) C(15) H(12) 109.5 no . . . H(11) C(15) H(12) 109.5 no . . . C(16) C(17) H(13) 119.2 no . . . C(18) C(17) H(13) 119.2 no . . . C(17) C(18) H(14) 119.2 no . . . C(19) C(18) H(14) 119.2 no . . . C(19) C(20) H(15) 119.2 no . . . C(21) C(20) H(15) 119.2 no . . . N(1) C(22) H(16) 116.7 no . . . C(21) C(22) H(16) 116.7 no . . . C(23) C(24) H(17) 119.5 no . . . C(25) C(24) H(17) 119.5 no . . . C(24) C(25) H(18) 119.6 no . . . C(26) C(25) H(18) 119.6 no . . . C(25) C(26) H(19) 120.5 no . . . C(27) C(26) H(19) 120.5 no . . . C(26) C(27) H(20) 119.2 no . . . C(28) C(27) H(20) 119.2 no . . . N(2) C(29) H(21) 116.8 no . . . C(28) C(29) H(21) 116.8 no . . . N(1) C(30) H(22) 107.9 no . . . C(31) C(30) H(22) 107.9 no . . . C(35) C(30) H(22) 107.9 no . . . C(30) C(31) H(23) 109.7 no . . . C(30) C(31) H(24) 109.7 no . . . C(32) C(31) H(23) 109.7 no . . . C(32) C(31) H(24) 109.7 no . . . H(23) C(31) H(24) 109.5 no . . . C(31) C(32) H(25) 108.7 no . . . C(31) C(32) H(26) 108.7 no . . . C(33) C(32) H(25) 108.7 no . . . C(33) C(32) H(26) 108.7 no . . . H(25) C(32) H(26) 109.5 no . . . C(32) C(33) H(27) 108.8 no . . . C(32) C(33) H(28) 108.8 no . . . C(34) C(33) H(27) 108.8 no . . . C(34) C(33) H(28) 108.8 no . . . H(27) C(33) H(28) 109.5 no . . . C(33) C(34) H(29) 109.6 no . . . C(33) C(34) H(30) 109.6 no . . . C(35) C(34) H(29) 109.6 no . . . C(35) C(34) H(30) 109.6 no . . . H(29) C(34) H(30) 109.5 no . . . N(2) C(35) H(31) 107.0 no . . . C(30) C(35) H(31) 107.0 no . . . C(34) C(35) H(31) 107.0 no . . . C(36) C(37) H(32) 119.7 no . . . C(38) C(37) H(32) 119.7 no . . . C(37) C(38) H(33) 119.1 no . . . C(39) C(38) H(33) 119.1 no . . . C(39) C(40) H(34) 118.3 no . . . C(41) C(40) H(34) 118.3 no . . . N(3) C(42) H(35) 117.4 no . . . C(41) C(42) H(35) 117.4 no . . . C(43) C(44) H(36) 119.5 no . . . C(45) C(44) H(36) 119.5 no . . . C(44) C(45) H(37) 119.5 no . . . C(46) C(45) H(37) 119.5 no . . . C(45) C(46) H(38) 120.4 no . . . C(47) C(46) H(38) 120.4 no . . . C(46) C(47) H(39) 119.4 no . . . C(48) C(47) H(39) 119.4 no . . . N(4) C(49) H(40) 116.8 no . . . C(48) C(49) H(40) 116.8 no . . . N(3) C(50) H(41) 107.0 no . . . C(51) C(50) H(41) 107.0 no . . . C(55) C(50) H(41) 107.0 no . . . C(50) C(51) H(42) 109.7 no . . . C(50) C(51) H(43) 109.7 no . . . C(52) C(51) H(42) 109.7 no . . . C(52) C(51) H(43) 109.7 no . . . H(42) C(51) H(43) 109.5 no . . . C(51) C(52) H(44) 108.9 no . . . C(51) C(52) H(45) 108.9 no . . . C(53) C(52) H(44) 108.9 no . . . C(53) C(52) H(45) 108.9 no . . . H(44) C(52) H(45) 109.5 no . . . C(52) C(53) H(46) 109.2 no . . . C(52) C(53) H(47) 109.2 no . . . C(54) C(53) H(46) 109.2 no . . . C(54) C(53) H(47) 109.2 no . . . H(46) C(53) H(47) 109.5 no . . . C(53) C(54) H(48) 109.2 no . . . C(53) C(54) H(49) 109.2 no . . . C(55) C(54) H(48) 109.2 no . . . C(55) C(54) H(49) 109.3 no . . . H(48) C(54) H(49) 109.5 no . . . N(4) C(55) H(50) 108.3 no . . . C(50) C(55) H(50) 108.3 no . . . C(54) C(55) H(50) 108.3 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O(2) Mn(1) O(3) C(23) -175.3(4) ? . . . . O(3) Mn(1) O(2) C(16) 172.0(4) ? . . . . O(2) Mn(1) O(6) C(56) -59.4(4) ? . . . . O(6) Mn(1) O(2) C(16) 79.0(4) ? . . . . O(2) Mn(1) O(7) C(57) 73.6(4) ? . . . . O(7) Mn(1) O(2) C(16) -97.9(4) ? . . . . O(2) Mn(1) N(1) C(22) 3.0(4) ? . . . . O(2) Mn(1) N(1) C(30) 172.7(3) ? . . . . N(1) Mn(1) O(2) C(16) -4.9(4) ? . . . . O(2) Mn(1) N(2) C(29) -171(2) ? . . . . O(2) Mn(1) N(2) C(35) 5(2) ? . . . . N(2) Mn(1) O(2) C(16) -25(2) ? . . . . O(3) Mn(1) O(6) C(56) -152.1(4) ? . . . . O(6) Mn(1) O(3) C(23) -81.1(4) ? . . . . O(3) Mn(1) O(7) C(57) 166.0(4) ? . . . . O(7) Mn(1) O(3) C(23) 94.3(4) ? . . . . O(3) Mn(1) N(1) C(22) -143.1(16) ? . . . . O(3) Mn(1) N(1) C(30) 26.6(19) ? . . . . N(1) Mn(1) O(3) C(23) -29(2) ? . . . . O(3) Mn(1) N(2) C(29) -7.8(4) ? . . . . O(3) Mn(1) N(2) C(35) 167.4(3) ? . . . . N(2) Mn(1) O(3) C(23) 6.1(4) ? . . . . O(6) Mn(1) O(7) C(57) -71.1(14) ? . . . . O(7) Mn(1) O(6) C(56) 85.2(14) ? . . . . O(6) Mn(1) N(1) C(22) -90.9(4) ? . . . . O(6) Mn(1) N(1) C(30) 78.8(3) ? . . . . N(1) Mn(1) O(6) C(56) 32.3(4) ? . . . . O(6) Mn(1) N(2) C(29) 84.9(4) ? . . . . O(6) Mn(1) N(2) C(35) -99.9(3) ? . . . . N(2) Mn(1) O(6) C(56) 115.9(4) ? . . . . O(7) Mn(1) N(1) C(22) 93.4(4) ? . . . . O(7) Mn(1) N(1) C(30) -96.9(3) ? . . . . N(1) Mn(1) O(7) C(57) -18.6(4) ? . . . . O(7) Mn(1) N(2) C(29) -97.9(4) ? . . . . O(7) Mn(1) N(2) C(35) 77.3(3) ? . . . . N(2) Mn(1) O(7) C(57) -101.9(4) ? . . . . N(1) Mn(1) N(2) C(29) 168.9(4) ? . . . . N(1) Mn(1) N(2) C(35) -15.9(3) ? . . . . N(2) Mn(1) N(1) C(22) -178.7(4) ? . . . . N(2) Mn(1) N(1) C(30) -9.0(3) ? . . . . O(4) Mn(2) O(5) C(43) -171.0(4) ? . . . . O(5) Mn(2) O(4) C(36) -162.7(4) ? . . . . O(4) Mn(2) O(8) C(58) 168.0(5) ? . . . . O(8) Mn(2) O(4) C(36) 104.1(4) ? . . . . O(4) Mn(2) O(9) C(59) -173.6(4) ? . . . . O(9) Mn(2) O(4) C(36) -73.1(4) ? . . . . O(4) Mn(2) N(3) C(42) -13.8(4) ? . . . . O(4) Mn(2) N(3) C(50) 159.5(3) ? . . . . N(3) Mn(2) O(4) C(36) 18.8(4) ? . . . . O(4) Mn(2) N(4) C(49) 177.1(14) ? . . . . O(4) Mn(2) N(4) C(55) -4.3(17) ? . . . . N(4) Mn(2) O(4) C(36) 16.9(18) ? . . . . O(5) Mn(2) O(8) C(58) 74.0(5) ? . . . . O(8) Mn(2) O(5) C(43) -81.9(4) ? . . . . O(5) Mn(2) O(9) C(59) -79.5(4) ? . . . . O(9) Mn(2) O(5) C(43) 102.1(4) ? . . . . O(5) Mn(2) N(3) C(42) -178.9(14) ? . . . . O(5) Mn(2) N(3) C(50) -5.6(18) ? . . . . N(3) Mn(2) O(5) C(43) -5.9(18) ? . . . . O(5) Mn(2) N(4) C(49) -3.3(4) ? . . . . O(5) Mn(2) N(4) C(55) 175.4(3) ? . . . . N(4) Mn(2) O(5) C(43) 9.1(4) ? . . . . O(8) Mn(2) O(9) C(59) 153.2(17) ? . . . . O(9) Mn(2) O(8) C(58) -158.8(17) ? . . . . O(8) Mn(2) N(3) C(42) -102.5(4) ? . . . . O(8) Mn(2) N(3) C(50) 70.8(3) ? . . . . N(3) Mn(2) O(8) C(58) -100.1(5) ? . . . . O(8) Mn(2) N(4) C(49) 90.0(4) ? . . . . O(8) Mn(2) N(4) C(55) -91.4(3) ? . . . . N(4) Mn(2) O(8) C(58) -18.4(5) ? . . . . O(9) Mn(2) N(3) C(42) 73.2(4) ? . . . . O(9) Mn(2) N(3) C(50) -113.5(3) ? . . . . N(3) Mn(2) O(9) C(59) 94.7(4) ? . . . . O(9) Mn(2) N(4) C(49) -93.2(4) ? . . . . O(9) Mn(2) N(4) C(55) 85.4(3) ? . . . . N(4) Mn(2) O(9) C(59) 12.8(4) ? . . . . N(3) Mn(2) N(4) C(49) 175.1(4) ? . . . . N(3) Mn(2) N(4) C(55) -6.2(3) ? . . . . N(4) Mn(2) N(3) C(42) 165.9(4) ? . . . . N(4) Mn(2) N(3) C(50) -20.7(3) ? . . . . C(1) O(1) C(7) C(8) -178.0(3) ? . . . . C(1) O(1) C(7) C(12) -1.2(6) ? . . . . C(7) O(1) C(1) C(2) 177.4(3) ? . . . . C(7) O(1) C(1) C(6) -3.5(6) ? . . . . Mn(1) O(2) C(16) C(17) -174.6(3) ? . . . . Mn(1) O(2) C(16) C(21) 5.9(7) ? . . . . Mn(1) O(3) C(23) C(24) 179.7(3) ? . . . . Mn(1) O(3) C(23) C(28) -0.4(6) ? . . . . Mn(2) O(4) C(36) C(37) 170.3(3) ? . . . . Mn(2) O(4) C(36) C(41) -13.2(7) ? . . . . Mn(2) O(5) C(43) C(44) 170.6(3) ? . . . . Mn(2) O(5) C(43) C(48) -9.1(7) ? . . . . Mn(1) N(1) C(22) C(21) -2.2(7) ? . . . . Mn(1) N(1) C(30) C(31) 154.4(3) ? . . . . Mn(1) N(1) C(30) C(35) 31.1(3) ? . . . . C(22) N(1) C(30) C(31) -35.3(6) ? . . . . C(22) N(1) C(30) C(35) -158.7(4) ? . . . . C(30) N(1) C(22) C(21) -171.1(4) ? . . . . Mn(1) N(2) C(29) C(28) 4.3(8) ? . . . . Mn(1) N(2) C(35) C(30) 37.2(4) ? . . . . Mn(1) N(2) C(35) C(34) 162.7(3) ? . . . . C(29) N(2) C(35) C(30) -147.5(5) ? . . . . C(29) N(2) C(35) C(34) -22.0(7) ? . . . . C(35) N(2) C(29) C(28) -170.4(5) ? . . . . Mn(2) N(3) C(42) C(41) 3.5(7) ? . . . . Mn(2) N(3) C(50) C(51) 167.3(3) ? . . . . Mn(2) N(3) C(50) C(55) 41.8(4) ? . . . . C(42) N(3) C(50) C(51) -19.0(6) ? . . . . C(42) N(3) C(50) C(55) -144.5(4) ? . . . . C(50) N(3) C(42) C(41) -169.4(4) ? . . . . Mn(2) N(4) C(49) C(48) -2.7(8) ? . . . . Mn(2) N(4) C(55) C(50) 29.8(5) ? . . . . Mn(2) N(4) C(55) C(54) 151.6(3) ? . . . . C(49) N(4) C(55) C(50) -151.4(4) ? . . . . C(49) N(4) C(55) C(54) -29.7(6) ? . . . . C(55) N(4) C(49) C(48) 178.8(5) ? . . . . O(1) C(1) C(2) C(3) 174.4(3) ? . . . . O(1) C(1) C(2) C(19) -5.1(5) ? . . . . O(1) C(1) C(6) C(5) -174.6(4) ? . . . . O(1) C(1) C(6) C(13) 7.5(6) ? . . . . C(2) C(1) C(6) C(5) 4.3(6) ? . . . . C(2) C(1) C(6) C(13) -173.6(4) ? . . . . C(6) C(1) C(2) C(3) -4.6(6) ? . . . . C(6) C(1) C(2) C(19) 175.9(4) ? . . . . C(1) C(2) C(3) C(4) 1.6(6) ? . . . . C(1) C(2) C(19) C(18) -53.1(5) ? . . . . C(1) C(2) C(19) C(20) 131.4(4) ? . . . . C(3) C(2) C(19) C(18) 127.4(5) ? . . . . C(3) C(2) C(19) C(20) -48.1(6) ? . . . . C(19) C(2) C(3) C(4) -178.9(4) ? . . . . C(2) C(3) C(4) C(5) 1.4(7) ? . . . . C(3) C(4) C(5) C(6) -1.8(8) ? . . . . C(4) C(5) C(6) C(1) -1.0(7) ? . . . . C(4) C(5) C(6) C(13) 176.9(4) ? . . . . C(1) C(6) C(13) C(12) -6.0(5) ? . . . . C(1) C(6) C(13) C(14) 113.5(5) ? . . . . C(1) C(6) C(13) C(15) -126.0(4) ? . . . . C(5) C(6) C(13) C(12) 176.2(4) ? . . . . C(5) C(6) C(13) C(14) -64.3(5) ? . . . . C(5) C(6) C(13) C(15) 56.2(6) ? . . . . O(1) C(7) C(8) C(9) 174.2(3) ? . . . . O(1) C(7) C(8) C(39) -3.3(5) ? . . . . O(1) C(7) C(12) C(11) -174.3(3) ? . . . . O(1) C(7) C(12) C(13) 2.0(6) ? . . . . C(8) C(7) C(12) C(11) 2.1(6) ? . . . . C(8) C(7) C(12) C(13) 178.4(4) ? . . . . C(12) C(7) C(8) C(9) -2.5(6) ? . . . . C(12) C(7) C(8) C(39) -180.0(3) ? . . . . C(7) C(8) C(9) C(10) 0.7(6) ? . . . . C(7) C(8) C(39) C(38) -51.5(6) ? . . . . C(7) C(8) C(39) C(40) 127.6(5) ? . . . . C(9) C(8) C(39) C(38) 131.1(5) ? . . . . C(9) C(8) C(39) C(40) -49.7(6) ? . . . . C(39) C(8) C(9) C(10) 178.2(4) ? . . . . C(8) C(9) C(10) C(11) 1.3(6) ? . . . . C(9) C(10) C(11) C(12) -1.7(6) ? . . . . C(10) C(11) C(12) C(7) 0.2(4) ? . . . . C(10) C(11) C(12) C(13) -176.3(4) ? . . . . C(7) C(12) C(13) C(6) 1.5(5) ? . . . . C(7) C(12) C(13) C(14) -117.3(4) ? . . . . C(7) C(12) C(13) C(15) 121.8(4) ? . . . . C(11) C(12) C(13) C(6) 177.6(3) ? . . . . C(11) C(12) C(13) C(14) 58.8(4) ? . . . . C(11) C(12) C(13) C(15) -62.1(5) ? . . . . O(2) C(16) C(17) C(18) 178.8(4) ? . . . . O(2) C(16) C(21) C(20) -178.6(4) ? . . . . O(2) C(16) C(21) C(22) -3.5(7) ? . . . . C(17) C(16) C(21) C(20) 1.8(7) ? . . . . C(17) C(16) C(21) C(22) 176.9(4) ? . . . . C(21) C(16) C(17) C(18) -1.6(7) ? . . . . C(16) C(17) C(18) C(19) -0.2(5) ? . . . . C(17) C(18) C(19) C(2) -173.9(4) ? . . . . C(17) C(18) C(19) C(20) 1.8(7) ? . . . . C(2) C(19) C(20) C(21) 174.1(4) ? . . . . C(18) C(19) C(20) C(21) -1.5(7) ? . . . . C(19) C(20) C(21) C(16) -0.3(6) ? . . . . C(19) C(20) C(21) C(22) -175.6(4) ? . . . . C(16) C(21) C(22) N(1) 1.8(8) ? . . . . C(20) C(21) C(22) N(1) 177.0(4) ? . . . . O(3) C(23) C(24) C(25) 177.9(5) ? . . . . O(3) C(23) C(28) C(27) -179.5(5) ? . . . . O(3) C(23) C(28) C(29) -6.3(8) ? . . . . C(24) C(23) C(28) C(27) 0.3(6) ? . . . . C(24) C(23) C(28) C(29) 173.5(5) ? . . . . C(28) C(23) C(24) C(25) -2.0(8) ? . . . . C(23) C(24) C(25) C(26) 3.2(8) ? . . . . C(24) C(25) C(26) C(27) -2.8(9) ? . . . . C(25) C(26) C(27) C(28) 1.2(9) ? . . . . C(26) C(27) C(28) C(23) 0.0(8) ? . . . . C(26) C(27) C(28) C(29) -173.5(5) ? . . . . C(23) C(28) C(29) N(2) 4.1(9) ? . . . . C(27) C(28) C(29) N(2) 177.4(5) ? . . . . N(1) C(30) C(31) C(32) 179.2(4) ? . . . . N(1) C(30) C(35) N(2) -43.3(4) ? . . . . N(1) C(30) C(35) C(34) -171.5(3) ? . . . . C(31) C(30) C(35) N(2) -169.3(4) ? . . . . C(31) C(30) C(35) C(34) 62.5(4) ? . . . . C(35) C(30) C(31) C(32) -59.2(5) ? . . . . C(30) C(31) C(32) C(33) 55.3(5) ? . . . . C(31) C(32) C(33) C(34) -53.8(5) ? . . . . C(32) C(33) C(34) C(35) 53.8(6) ? . . . . C(33) C(34) C(35) N(2) 177.6(4) ? . . . . C(33) C(34) C(35) C(30) -58.0(5) ? . . . . O(4) C(36) C(37) C(38) 178.5(4) ? . . . . O(4) C(36) C(41) C(40) -178.0(4) ? . . . . O(4) C(36) C(41) C(42) -3.9(7) ? . . . . C(37) C(36) C(41) C(40) -1.5(7) ? . . . . C(37) C(36) C(41) C(42) 172.5(4) ? . . . . C(41) C(36) C(37) C(38) 1.9(7) ? . . . . C(36) C(37) C(38) C(39) -1.3(7) ? . . . . C(37) C(38) C(39) C(8) 179.5(4) ? . . . . C(37) C(38) C(39) C(40) 0.3(6) ? . . . . C(8) C(39) C(40) C(41) -179.2(4) ? . . . . C(38) C(39) C(40) C(41) 0.0(6) ? . . . . C(39) C(40) C(41) C(36) 0.5(7) ? . . . . C(39) C(40) C(41) C(42) -173.8(4) ? . . . . C(36) C(41) C(42) N(3) 8.6(7) ? . . . . C(40) C(41) C(42) N(3) -177.3(4) ? . . . . O(5) C(43) C(44) C(45) 179.3(5) ? . . . . O(5) C(43) C(48) C(47) -179.1(5) ? . . . . O(5) C(43) C(48) C(49) 0.8(8) ? . . . . C(44) C(43) C(48) C(47) 1.1(7) ? . . . . C(44) C(43) C(48) C(49) -178.9(5) ? . . . . C(48) C(43) C(44) C(45) -1.0(8) ? . . . . C(43) C(44) C(45) C(46) 0.5(8) ? . . . . C(44) C(45) C(46) C(47) -0.2(7) ? . . . . C(45) C(46) C(47) C(48) 0.4(8) ? . . . . C(46) C(47) C(48) C(43) -0.8(8) ? . . . . C(46) C(47) C(48) C(49) 179.2(5) ? . . . . C(43) C(48) C(49) N(4) 5.3(9) ? . . . . C(47) C(48) C(49) N(4) -174.7(5) ? . . . . N(3) C(50) C(51) C(52) 178.6(3) ? . . . . N(3) C(50) C(55) N(4) -43.8(5) ? . . . . N(3) C(50) C(55) C(54) -169.8(4) ? . . . . C(51) C(50) C(55) N(4) -173.6(4) ? . . . . C(51) C(50) C(55) C(54) 60.5(5) ? . . . . C(55) C(50) C(51) C(52) -58.7(5) ? . . . . C(50) C(51) C(52) C(53) 56.2(5) ? . . . . C(51) C(52) C(53) C(54) -56.1(6) ? . . . . C(52) C(53) C(54) C(55) 56.6(6) ? . . . . C(53) C(54) C(55) N(4) -178.7(3) ? . . . . C(53) C(54) C(55) C(50) -58.5(5) ? . . . . #============================================================================== # End of CIF #==============================================================================