#------------------------------------------------------------------------------ #$Date: 2016-03-25 14:34:44 +0200 (Fri, 25 Mar 2016) $ #$Revision: 179902 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/01/98/7019866.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7019866 loop_ _publ_author_name 'Langley, Stuart K.' 'Chilton, Nicholas F.' 'Moubaraki, Boujemaa' 'Murray, Keith S.' _publ_section_title ; Unusual oxidation state distributions observed for two mixed-valence heptanuclear manganese disc-like clusters. ; _journal_issue 32 _journal_name_full 'Dalton transactions (Cambridge, England : 2003)' _journal_page_first 9789 _journal_page_last 9796 _journal_paper_doi 10.1039/c2dt30786c _journal_volume 41 _journal_year 2012 _chemical_formula_sum 'C44 H90 B2 F8 Mn7 N4 O28' _chemical_formula_weight 1681.40 _chemical_name_systematic ; ? ; _space_group_IT_number 176 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-P 6c' _symmetry_space_group_name_H-M 'P 63/m' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_date '9 November 2005' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 4 _cell_length_a 15.670(2) _cell_length_b 15.670(2) _cell_length_c 37.620(8) _cell_measurement_reflns_used 9657 _cell_measurement_temperature 123(2) _cell_measurement_theta_max 24.12 _cell_measurement_theta_min 2.21 _cell_volume 8000(2) _computing_cell_refinement 'Bruker Apex2 V2.0' _computing_data_collection 'Bruker Apex2 V2.0' _computing_data_reduction 'Bruker Apex2 V2.0' _computing_molecular_graphics X-Seed _computing_publication_material CIFTAB _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 123(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'APEX X8' _diffrn_measurement_method 'scans in phi and omega' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0797 _diffrn_reflns_av_sigmaI/netI 0.0583 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_limit_l_min -48 _diffrn_reflns_number 35055 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 2.63 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.156 _exptl_absorpt_correction_T_max 0.891 _exptl_absorpt_correction_T_min 0.758 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour brown _exptl_crystal_density_diffrn 1.396 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 3452 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.1 _platon_squeeze_details ; ; _refine_diff_density_max 0.604 _refine_diff_density_min -0.709 _refine_diff_density_rms 0.111 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 302 _refine_ls_number_reflns 6228 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.105 _refine_ls_R_factor_all 0.0885 _refine_ls_R_factor_gt 0.0682 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0452P)^2^+33.7499P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1534 _refine_ls_wR_factor_ref 0.1613 _reflns_number_gt 4813 _reflns_number_total 6228 _reflns_threshold_expression >2sigma(I) _cod_data_source_file c2dt30786c.txt _cod_data_source_block Mn7final _cod_original_sg_symbol_H-M P63/m _cod_database_code 7019866 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' '-x, -y, -z' '-x+y, -x, -z-1/2' 'y, -x+y, -z' 'x, y, -z-1/2' 'x-y, x, -z' '-y, x-y, -z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.3333 0.6667 0.38937(3) 0.0161(2) Uani 1 3 d S . . Mn2 Mn 0.13641(5) 0.46386(5) 0.407158(17) 0.01760(16) Uani 1 1 d . . . Mn3 Mn 0.11493(5) 0.66088(5) 0.404002(18) 0.01900(17) Uani 1 1 d . . . F1S F 0.0000 1.0000 0.3547(2) 0.090(3) Uani 1 3 d S . . F2S F -0.0054(2) 0.9141(2) 0.40369(10) 0.0486(9) Uani 1 1 d . . . F3S F -0.3076(3) 0.4269(2) 0.34638(10) 0.0510(9) Uani 1 1 d . . . F4S F -0.3333 0.3333 0.39592(17) 0.0525(16) Uani 1 3 d S . . O1 O 0.2499(2) 0.5084(2) 0.37497(7) 0.0185(6) Uani 1 1 d . C . O2 O 0.2079(2) 0.5966(2) 0.42705(7) 0.0175(6) Uani 1 1 d . . . O3 O 0.2035(2) 0.4198(2) 0.43648(8) 0.0197(6) Uani 1 1 d . . . O4 O 0.0737(2) 0.3421(2) 0.38442(8) 0.0212(6) Uani 1 1 d . . . O5 O 0.0336(2) 0.4290(2) 0.43880(8) 0.0202(6) Uani 1 1 d . . . O6 O -0.1128(2) 0.1155(3) 0.45562(10) 0.0352(9) Uani 1 1 d . . . H6 H -0.1152 0.1027 0.4338 0.042 Uiso 1 1 calc R . . O7 O 0.0843(2) 0.5249(2) 0.37700(8) 0.0196(6) Uani 1 1 d . . . O8 O 0.0197(2) 0.5883(2) 0.45082(8) 0.0236(7) Uani 1 1 d D . . O9 O 0.0878(3) 0.7742(3) 0.38061(9) 0.0273(7) Uani 1 1 d . . . O10 O 0.2734(8) 0.6881(7) 0.5332(3) 0.030(2) Uani 0.33 1 d P A -1 H10 H 0.2736 0.6769 0.5550 0.035 Uiso 0.33 1 calc PR A -1 N1 N 0.3333 0.6667 0.32831(16) 0.0199(13) Uani 1 3 d S . . N2 N -0.0533(3) 0.5853(3) 0.38208(11) 0.0242(8) Uani 1 1 d . . . C1 C 0.2326(3) 0.4879(3) 0.33748(11) 0.0223(9) Uani 1 1 d . . . H1A H 0.1643 0.4334 0.3339 0.027 Uiso 1 1 calc R B 1 H1B H 0.2779 0.4661 0.3284 0.027 Uiso 1 1 calc R B 1 C2 C 0.3128(6) 0.5680(6) 0.3158(2) 0.0170(17) Uani 0.50 1 d P C 2 H2A H 0.3734 0.5635 0.3176 0.020 Uiso 0.50 1 calc PR C 2 H2B H 0.2927 0.5595 0.2905 0.020 Uiso 0.50 1 calc PR C 2 C4 C 0.1474(3) 0.3261(3) 0.45264(12) 0.0231(9) Uani 1 1 d . . . H4A H 0.1589 0.3335 0.4786 0.028 Uiso 1 1 calc R . . H4B H 0.1713 0.2823 0.4438 0.028 Uiso 1 1 calc R . . C5 C 0.0362(3) 0.2765(3) 0.44577(12) 0.0215(9) Uani 1 1 d . . . C6 C 0.0135(3) 0.2590(3) 0.40602(12) 0.0241(9) Uani 1 1 d . . . H6A H 0.0220 0.2033 0.3984 0.029 Uiso 1 1 calc R . . H6B H -0.0563 0.2397 0.4021 0.029 Uiso 1 1 calc R . . C7 C -0.0020(3) 0.3425(3) 0.45957(12) 0.0247(10) Uani 1 1 d . . . H7A H -0.0749 0.3059 0.4590 0.030 Uiso 1 1 calc R . . H7B H 0.0192 0.3608 0.4845 0.030 Uiso 1 1 calc R . . C8 C -0.0130(3) 0.1779(3) 0.46598(13) 0.0265(10) Uani 1 1 d . . . H8A H 0.0246 0.1435 0.4615 0.032 Uiso 1 1 calc R . . H8B H -0.0104 0.1911 0.4918 0.032 Uiso 1 1 calc R . . C9 C 0.2249(3) 0.6091(3) 0.46482(11) 0.0204(9) Uani 1 1 d . . . H9A H 0.1940 0.5430 0.4760 0.024 Uiso 1 1 calc R . . H9B H 0.1911 0.6434 0.4743 0.024 Uiso 1 1 calc R . . C10 C 0.3333 0.6667 0.47620(18) 0.0153(14) Uani 1 3 d S . . C11 C 0.3333 0.6667 0.5167(2) 0.0279(18) Uani 1 3 d S . . H11A H 0.3185 0.6004 0.5247 0.034 Uiso 0.33 1 calc PR A . H11B H 0.4011 0.7139 0.5247 0.034 Uiso 0.33 1 calc PR . . C12 C -0.0069(3) 0.4661(3) 0.35977(12) 0.0238(10) Uani 1 1 d . . . H12A H -0.0517 0.4111 0.3755 0.029 Uiso 1 1 calc R . . H12B H 0.0033 0.4377 0.3377 0.029 Uiso 1 1 calc R . . C13 C -0.0527(3) 0.5292(4) 0.35076(12) 0.0253(10) Uani 1 1 d . . . H13A H -0.0147 0.5755 0.3314 0.030 Uiso 1 1 calc R . . H13B H -0.1210 0.4865 0.3423 0.030 Uiso 1 1 calc R . . C14 C -0.1198(3) 0.5219(4) 0.41063(13) 0.0298(11) Uani 1 1 d . . . H14A H -0.1257 0.4560 0.4095 0.036 Uiso 1 1 calc R . . H14B H -0.1862 0.5134 0.4072 0.036 Uiso 1 1 calc R . . C15 C -0.0802(3) 0.5676(4) 0.44647(13) 0.0279(11) Uani 1 1 d . . . H15A H -0.0822 0.6295 0.4487 0.033 Uiso 1 1 calc R . . H15B H -0.1220 0.5221 0.4654 0.033 Uiso 1 1 calc R . . C16 C -0.0787(4) 0.6607(4) 0.37198(14) 0.0309(11) Uani 1 1 d . . . H16A H -0.1017 0.6808 0.3932 0.037 Uiso 1 1 calc R . . H16B H -0.1331 0.6326 0.3544 0.037 Uiso 1 1 calc R . . C17 C 0.0101(4) 0.7504(4) 0.35605(14) 0.0298(11) Uani 1 1 d . . . H17A H 0.0265 0.7347 0.3324 0.036 Uiso 1 1 calc R . . H17B H -0.0027 0.8059 0.3535 0.036 Uiso 1 1 calc R . . C2' C 0.2471(7) 0.5731(7) 0.3174(2) 0.0237(19) Uani 0.50 1 d P C 1 H3'A H 0.1875 0.5792 0.3198 0.028 Uiso 0.50 1 calc PR C 1 H3'B H 0.2542 0.5618 0.2919 0.028 Uiso 0.50 1 calc PR C 1 B1S B 0.0000 1.0000 0.3906(4) 0.050(3) Uani 1 3 d S . . B2S B -0.3333 0.3333 0.3577(3) 0.043(3) Uani 1 3 d S . . H25 H 0.140(4) 0.827(4) 0.3784(15) 0.034(16) Uiso 1 1 d . . . H41 H 0.026(4) 0.538(3) 0.4481(16) 0.041 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0167(3) 0.0167(3) 0.0149(5) 0.000 0.000 0.00836(17) Mn2 0.0168(3) 0.0176(3) 0.0168(3) -0.0014(3) 0.0002(3) 0.0074(3) Mn3 0.0174(3) 0.0208(3) 0.0191(3) -0.0018(3) -0.0008(3) 0.0098(3) F1S 0.109(4) 0.109(4) 0.050(5) 0.000 0.000 0.055(2) F2S 0.0358(18) 0.0321(17) 0.080(3) 0.0023(17) 0.0081(17) 0.0186(14) F3S 0.0439(19) 0.0363(18) 0.075(3) 0.0120(17) 0.0009(18) 0.0219(16) F4S 0.053(2) 0.053(2) 0.051(4) 0.000 0.000 0.0267(12) O1 0.0215(15) 0.0214(15) 0.0127(14) -0.0004(12) 0.0019(12) 0.0109(13) O2 0.0177(15) 0.0189(15) 0.0149(14) -0.0011(11) 0.0012(11) 0.0085(12) O3 0.0182(15) 0.0172(15) 0.0215(15) 0.0033(12) 0.0010(12) 0.0072(13) O4 0.0210(16) 0.0185(15) 0.0191(15) -0.0014(12) 0.0012(12) 0.0062(13) O5 0.0169(15) 0.0185(15) 0.0223(16) 0.0007(12) 0.0042(12) 0.0068(13) O6 0.0261(18) 0.0302(19) 0.039(2) 0.0057(16) 0.0012(15) 0.0064(16) O7 0.0134(14) 0.0200(15) 0.0217(16) -0.0008(12) -0.0035(12) 0.0056(12) O8 0.0212(16) 0.0273(17) 0.0247(16) -0.0025(14) 0.0015(13) 0.0140(14) O9 0.0228(18) 0.0281(19) 0.0320(19) -0.0013(15) -0.0070(15) 0.0136(16) O10 0.046(6) 0.029(5) 0.019(5) 0.002(4) 0.003(4) 0.022(5) N1 0.022(2) 0.022(2) 0.016(3) 0.000 0.000 0.0108(10) N2 0.0168(18) 0.025(2) 0.030(2) -0.0030(16) -0.0012(16) 0.0094(16) C1 0.022(2) 0.024(2) 0.017(2) -0.0085(18) -0.0005(17) 0.0085(19) C2 0.021(4) 0.019(4) 0.008(4) 0.001(3) 0.000(3) 0.008(4) C4 0.019(2) 0.022(2) 0.021(2) 0.0060(18) 0.0018(17) 0.0046(19) C5 0.019(2) 0.019(2) 0.022(2) 0.0017(18) 0.0034(18) 0.0070(18) C6 0.026(2) 0.016(2) 0.025(2) -0.0010(18) 0.0018(19) 0.0068(18) C7 0.019(2) 0.024(2) 0.025(2) 0.0052(19) 0.0067(18) 0.0063(19) C8 0.024(2) 0.020(2) 0.031(3) 0.0035(19) 0.002(2) 0.0073(19) C9 0.022(2) 0.025(2) 0.015(2) -0.0022(17) -0.0001(17) 0.0116(19) C10 0.015(2) 0.015(2) 0.015(3) 0.000 0.000 0.0076(10) C11 0.036(3) 0.036(3) 0.012(3) 0.000 0.000 0.0180(14) C12 0.020(2) 0.024(2) 0.024(2) -0.0057(18) -0.0053(18) 0.0087(19) C13 0.024(2) 0.031(3) 0.023(2) -0.0030(19) -0.0056(18) 0.014(2) C14 0.017(2) 0.037(3) 0.033(3) -0.008(2) -0.0012(19) 0.012(2) C15 0.013(2) 0.036(3) 0.031(3) 0.000(2) 0.0039(19) 0.010(2) C16 0.027(3) 0.034(3) 0.038(3) -0.007(2) -0.008(2) 0.020(2) C17 0.031(3) 0.032(3) 0.034(3) -0.007(2) -0.011(2) 0.022(2) C2' 0.024(5) 0.026(5) 0.020(4) -0.006(4) -0.004(4) 0.011(4) B1S 0.050(4) 0.050(4) 0.050(7) 0.000 0.000 0.025(2) B2S 0.038(4) 0.038(4) 0.053(7) 0.000 0.000 0.0190(19) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 O1 Mn1 O1 114.22(6) 5_565 . O1 Mn1 O1 114.22(6) 5_565 3_665 O1 Mn1 O1 114.22(6) . 3_665 O1 Mn1 O2 81.31(11) 5_565 . O1 Mn1 O2 73.84(10) . . O1 Mn1 O2 153.96(11) 3_665 . O1 Mn1 O2 73.84(10) 5_565 5_565 O1 Mn1 O2 153.95(11) . 5_565 O1 Mn1 O2 81.31(11) 3_665 5_565 O2 Mn1 O2 83.53(11) . 5_565 O1 Mn1 O2 153.95(11) 5_565 3_665 O1 Mn1 O2 81.31(11) . 3_665 O1 Mn1 O2 73.84(10) 3_665 3_665 O2 Mn1 O2 83.53(11) . 3_665 O2 Mn1 O2 83.52(11) 5_565 3_665 O1 Mn1 N1 75.84(8) 5_565 . O1 Mn1 N1 75.84(8) . . O1 Mn1 N1 75.84(8) 3_665 . O2 Mn1 N1 129.73(8) . . O2 Mn1 N1 129.73(8) 5_565 . O2 Mn1 N1 129.73(8) 3_665 . O1 Mn1 Mn2 37.28(7) 5_565 5_565 O1 Mn1 Mn2 147.57(8) . 5_565 O1 Mn1 Mn2 96.02(8) 3_665 5_565 O2 Mn1 Mn2 84.14(8) . 5_565 O2 Mn1 Mn2 36.87(7) 5_565 5_565 O2 Mn1 Mn2 120.10(8) 3_665 5_565 N1 Mn1 Mn2 102.06(2) . 5_565 O1 Mn1 Mn2 96.02(8) 5_565 . O1 Mn1 Mn2 37.28(7) . . O1 Mn1 Mn2 147.57(8) 3_665 . O2 Mn1 Mn2 36.87(7) . . O2 Mn1 Mn2 120.10(8) 5_565 . O2 Mn1 Mn2 84.14(8) 3_665 . N1 Mn1 Mn2 102.05(2) . . Mn2 Mn1 Mn2 115.758(15) 5_565 . O1 Mn1 Mn2 147.57(8) 5_565 3_665 O1 Mn1 Mn2 96.02(8) . 3_665 O1 Mn1 Mn2 37.28(7) 3_665 3_665 O2 Mn1 Mn2 120.10(8) . 3_665 O2 Mn1 Mn2 84.14(8) 5_565 3_665 O2 Mn1 Mn2 36.87(7) 3_665 3_665 N1 Mn1 Mn2 102.06(2) . 3_665 Mn2 Mn1 Mn2 115.756(15) 5_565 3_665 Mn2 Mn1 Mn2 115.758(15) . 3_665 O5 Mn2 O4 93.31(13) . . O5 Mn2 O3 94.50(13) . . O4 Mn2 O3 89.93(13) . . O5 Mn2 O7 90.16(13) . . O4 Mn2 O7 95.83(13) . . O3 Mn2 O7 172.38(13) . . O5 Mn2 O2 91.09(13) . . O4 Mn2 O2 174.96(13) . . O3 Mn2 O2 92.18(13) . . O7 Mn2 O2 81.69(13) . . O5 Mn2 O1 176.63(13) . . O4 Mn2 O1 90.06(13) . . O3 Mn2 O1 85.35(13) . . O7 Mn2 O1 89.64(13) . . O2 Mn2 O1 85.55(12) . . O5 Mn2 Mn1 133.71(10) . . O4 Mn2 Mn1 132.37(10) . . O3 Mn2 Mn1 92.78(9) . . O7 Mn2 Mn1 79.65(9) . . O2 Mn2 Mn1 42.95(8) . . O1 Mn2 Mn1 42.98(9) . . O7 Mn3 O9 124.24(12) . . O7 Mn3 O8 96.04(12) . . O9 Mn3 O8 112.25(13) . . O7 Mn3 O1 92.53(11) . 5_565 O9 Mn3 O1 80.88(12) . 5_565 O8 Mn3 O1 155.62(11) . 5_565 O7 Mn3 O3 150.70(11) . 5_565 O9 Mn3 O3 77.74(12) . 5_565 O8 Mn3 O3 91.67(12) . 5_565 O1 Mn3 O3 70.47(11) 5_565 5_565 O7 Mn3 O2 68.24(10) . . O9 Mn3 O2 156.43(12) . . O8 Mn3 O2 83.56(11) . . O1 Mn3 O2 78.50(10) 5_565 . O3 Mn3 O2 84.69(10) 5_565 . O7 Mn3 N2 73.20(12) . . O9 Mn3 N2 70.03(13) . . O8 Mn3 N2 74.46(13) . . O1 Mn3 N2 129.92(12) 5_565 . O3 Mn3 N2 136.01(12) 5_565 . O2 Mn3 N2 132.86(12) . . C1 O1 Mn2 119.1(3) . . C1 O1 Mn1 115.4(2) . . Mn2 O1 Mn1 99.74(12) . . C1 O1 Mn3 118.3(2) . 3_665 Mn2 O1 Mn3 100.91(12) . 3_665 Mn1 O1 Mn3 100.04(12) . 3_665 C9 O2 Mn2 119.4(2) . . C9 O2 Mn1 120.4(2) . . Mn2 O2 Mn1 100.18(12) . . C9 O2 Mn3 115.1(2) . . Mn2 O2 Mn3 99.74(12) . . Mn1 O2 Mn3 98.06(11) . . C4 O3 Mn2 117.5(3) . . C4 O3 Mn3 119.9(3) . 3_665 Mn2 O3 Mn3 103.12(13) . 3_665 C6 O4 Mn2 116.4(3) . . C7 O5 Mn2 120.4(3) . . C12 O7 Mn2 119.5(3) . . C12 O7 Mn3 120.4(3) . . Mn2 O7 Mn3 105.75(13) . . C15 O8 Mn3 113.7(3) . . C17 O9 Mn3 122.2(3) . . C2' N1 C2' 112.5(4) 5_565 3_665 C2' N1 C2' 112.5(4) 5_565 . C2' N1 C2' 112.5(4) 3_665 . C2' N1 C2 142.1(6) 3_665 5_565 C2' N1 C2 71.5(5) . 5_565 C2' N1 C2 71.5(5) 5_565 3_665 C2' N1 C2 142.1(6) . 3_665 C2 N1 C2 110.5(4) 5_565 3_665 C2 N1 C2 110.5(4) 5_565 . C2 N1 C2 110.5(4) 3_665 . C2' N1 Mn1 106.2(4) 5_565 . C2' N1 Mn1 106.2(4) 3_665 . C2' N1 Mn1 106.2(4) . . C2 N1 Mn1 108.5(4) 5_565 . C2 N1 Mn1 108.5(4) 3_665 . C2 N1 Mn1 108.5(4) . . C13 N2 C16 110.9(4) . . C13 N2 C14 113.1(4) . . C16 N2 C14 110.1(4) . . C13 N2 Mn3 103.5(3) . . C16 N2 Mn3 111.0(3) . . C14 N2 Mn3 108.0(3) . . O1 C1 C2' 112.3(5) . . O1 C1 C2 111.2(4) . . N1 C2 C1 110.7(6) . . O3 C4 C5 114.3(4) . . C7 C5 C6 108.7(4) . . C7 C5 C4 109.4(4) . . C6 C5 C4 111.0(4) . . C7 C5 C8 110.1(4) . . C6 C5 C8 110.3(4) . . C4 C5 C8 107.3(4) . . O4 C6 C5 114.0(4) . . O5 C7 C5 111.2(4) . . O6 C8 C5 112.4(4) . . O2 C9 C10 115.5(4) . . C11 C10 C9 106.2(3) . 5_565 C11 C10 C9 106.2(3) . . C9 C10 C9 112.5(3) 5_565 . C11 C10 C9 106.2(3) . 3_665 C9 C10 C9 112.5(3) 5_565 3_665 C9 C10 C9 112.5(3) . 3_665 O10 C11 O10 99.1(7) . 5_565 O10 C11 O10 99.1(7) . 3_665 O10 C11 O10 99.1(7) 5_565 3_665 O10 C11 C10 118.5(5) . . O10 C11 C10 118.5(5) 5_565 . O10 C11 C10 118.5(5) 3_665 . O7 C12 C13 109.3(4) . . N2 C13 C12 110.8(4) . . N2 C14 C15 110.2(4) . . O8 C15 C14 110.6(4) . . N2 C16 C17 110.7(4) . . O9 C17 C16 104.7(4) . . C1 C2' N1 114.6(6) . . F1S B1S F2S 110.7(6) . . F1S B1S F2S 110.7(6) . 3_675 F2S B1S F2S 108.2(6) . 3_675 F1S B1S F2S 110.7(6) . 5_465 F2S B1S F2S 108.2(6) . 5_465 F2S B1S F2S 108.2(6) 3_675 5_465 F3S B2S F3S 110.9(5) 5_455 3_565 F3S B2S F3S 110.9(5) 5_455 . F3S B2S F3S 110.9(5) 3_565 . F3S B2S F4S 108.0(5) 5_455 . F3S B2S F4S 108.0(5) 3_565 . F3S B2S F4S 108.0(5) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mn1 O1 2.216(3) 5_565 Mn1 O1 2.216(3) . Mn1 O1 2.216(3) 3_665 Mn1 O2 2.218(3) . Mn1 O2 2.218(3) 5_565 Mn1 O2 2.218(3) 3_665 Mn1 N1 2.297(6) . Mn1 Mn2 3.2036(8) 5_565 Mn1 Mn2 3.2035(8) . Mn1 Mn2 3.2035(8) 3_665 Mn2 O5 1.852(3) . Mn2 O4 1.860(3) . Mn2 O3 1.878(3) . Mn2 O7 1.910(3) . Mn2 O2 1.953(3) . Mn2 O1 1.969(3) . Mn3 O7 2.186(3) . Mn3 O9 2.205(3) . Mn3 O8 2.219(3) . Mn3 O1 2.250(3) 5_565 Mn3 O3 2.271(3) 5_565 Mn3 O2 2.314(3) . Mn3 N2 2.430(4) . F1S B1S 1.349(15) . F2S B1S 1.396(6) . F3S B2S 1.379(5) . F4S B2S 1.438(14) . O1 C1 1.441(5) . O1 Mn3 2.250(3) 3_665 O2 C9 1.441(5) . O3 C4 1.417(5) . O3 Mn3 2.271(3) 3_665 O4 C6 1.421(5) . O5 C7 1.415(5) . O6 C8 1.423(6) . O7 C12 1.412(5) . O8 C15 1.440(5) . O9 C17 1.421(6) . O10 C11 1.302(11) . N1 C2' 1.470(9) 5_565 N1 C2' 1.470(9) 3_665 N1 C2' 1.470(9) . N1 C2 1.489(8) 5_565 N1 C2 1.489(8) 3_665 N1 C2 1.489(8) . N2 C13 1.472(6) . N2 C16 1.474(6) . N2 C14 1.480(6) . C1 C2' 1.450(10) . C1 C2 1.498(9) . C4 C5 1.534(6) . C5 C7 1.522(6) . C5 C6 1.530(6) . C5 C8 1.540(6) . C9 C10 1.533(5) . C10 C11 1.522(10) . C10 C9 1.533(5) 5_565 C10 C9 1.533(5) 3_665 C11 O10 1.302(11) 5_565 C11 O10 1.302(11) 3_665 C12 C13 1.523(6) . C14 C15 1.507(7) . C16 C17 1.522(7) . B1S F2S 1.396(6) 3_675 B1S F2S 1.396(6) 5_465 B2S F3S 1.379(5) 5_455 B2S F3S 1.379(5) 3_565 loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.000 0.000 8 2 ' ' 2 -0.029 0.111 0.250 1088 285 ' ' 3 0.000 0.000 0.500 8 2 ' ' 4 0.010 0.872 0.750 1088 285 ' '