#------------------------------------------------------------------------------ #$Date: 2022-12-15 04:27:12 +0200 (Thu, 15 Dec 2022) $ #$Revision: 279897 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/81/1568126.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_1568126 loop_ _publ_author_name 'Yu, Gang' 'Liu, Huanyu' 'Yan, Wenchao' 'Guo, Ruoyao' 'Wu, Aoben' 'Zhao, Zifeng' 'Liu, Zhiwei' 'Bian, Zuqiang' _publ_section_title ; 4f \\rightarrow 3d sensitization: a luminescent EuII--MnII heteronuclear complex with a near-unity quantum yield ; _journal_name_full 'Materials Horizons' _journal_paper_doi 10.1039/D2MH01123A _journal_year 2023 _chemical_formula_sum 'C20 H45.11 Br2.89 Mn N2 O9.11 Sr' _chemical_formula_weight 832.95 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2022-04-04 deposited with the CCDC. 2022-11-29 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.420(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 11.5435(4) _cell_length_b 20.2186(5) _cell_length_c 13.5459(5) _cell_measurement_reflns_used 6645 _cell_measurement_temperature 180.00(10) _cell_measurement_theta_max 27.5770 _cell_measurement_theta_min 2.4780 _cell_volume 3160.55(18) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 180.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.838 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0451 _diffrn_reflns_av_unetI/netI 0.0719 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.838 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 23695 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.838 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 30.706 _diffrn_reflns_theta_min 2.502 _diffrn_source 'fine-focus sealed X-ray tube' _diffrn_source_type 'Enhance (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 5.785 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.75412 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.751 _exptl_crystal_description rod-like _exptl_crystal_F_000 1665 _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.761 _refine_diff_density_min -0.625 _refine_diff_density_rms 0.098 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 422 _refine_ls_number_reflns 8232 _refine_ls_number_restraints 66 _refine_ls_restrained_S_all 1.024 _refine_ls_R_factor_all 0.0971 _refine_ls_R_factor_gt 0.0482 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.8842P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0945 _refine_ls_wR_factor_ref 0.1083 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5215 _reflns_number_total 8232 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d2mh01123a2.cif _cod_data_source_block 4 _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 1568126 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _oxdiff_exptl_absorpt_empirical_full_min 0.786 _oxdiff_exptl_absorpt_empirical_full_max 1.231 _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _shelx_res_file ; 4.res created by SHELXL-2014/7 TITL 4_a.res in P2(1)/n REM Old TITL 4 in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.214, Rweak 0.017, Alpha 0.042, Orientation as input REM Formula found by SHELXT: C20 N7 O6 Br5 Sr CELL 0.71073 11.5435 20.2186 13.5459 90 91.42 90 ZERR 4 0.0004 0.0005 0.0005 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H N O Mn Br Sr UNIT 80 180.44 8 36.44 4 11.56 4 DFIX 1.49 N1A C1A N1A C12A N1A C13A N2A C6A N2A C7A N2A C18A DFIX 1.52 C1A C2A C3A C4A C5A C6A C7A C8A C9A C10A DFIX 1.52 C11A C12A C13A C14A C15A C16A C17A C18A DFIX 1.45 O1A C2A O1A C3A O2A C4A O2A C5A O3A C8A O3A C9A DFIX 1.45 O4A C10A O4A C11A O5A C14A O5A C15A O6A C16A O6A C17A DFIX 1.49 N1B C1B N1B C12B N1B C13B N2B C6B N2B C7B N2B C18B DFIX 1.52 C1B C2B C3B C4B C5B C6B C7B C8B C9B C10B DFIX 1.52 C11B C12B C13B C14B C15B C16B C17B C18B DFIX 1.45 O1B C2B O1B C3B O2B C4B O2B C5B O3B C8B O3B C9B DFIX 1.45 O4B C10B O4B C11B O5B C14B O5B C15B O6B C16B O6B C17B EADP O1A O1B EADP O2A O2B EADP O3A O3B EADP O4A O4B EADP O5A O5B EADP O6A O6B EADP N1A N1B EADP N2A N2B EADP C1A C1B EADP C2A C2B EADP C3A C3B EADP C4A C4B EADP C5A C5B EADP C6A C6B EADP C7A C7B EADP C8A C8B EADP C9A C9B EADP C10A C10B EADP C11A C11B EADP C12A C12B EADP C13A C13B EADP C14A C14B EADP C15A C15B EADP C16A C16B EADP C17A C17B EADP C18A C18B EADP Br1 O11 EADP Br2 O12 EADP Br3 O13 EADP Br4 O14 SADI Mn1 O11 Mn1 O12 Mn1 O13 Mn1 O14 L.S. 10 PLAN 20 CONF BOND $H LIST 4 fmap 2 acta ISOR 0.02 C9A WGHT 0.045000 0.884200 FVAR 0.07552 0.73092 0.79441 0.94347 0.67131 0.48161 SR1 7 0.763153 0.413631 0.255501 11.00000 0.02863 0.02798 = 0.02862 0.00251 0.00136 -0.00178 PART 1 BR1 6 0.219545 0.337433 0.371112 31.00000 0.05000 0.04537 = 0.03771 -0.00551 0.00323 0.00900 BR2 6 0.147682 0.151287 0.256173 41.00000 0.09717 0.05065 = 0.07557 0.00789 -0.02580 -0.02940 BR3 6 0.209325 0.317615 0.085082 51.00000 0.06250 0.04851 = 0.03685 0.00164 -0.00443 -0.00265 BR4 6 0.454808 0.222272 0.245136 61.00000 0.04033 0.04468 = 0.07114 -0.01201 -0.00238 0.00760 PART 2 O11 4 0.197506 0.324567 0.373462 -31.00000 0.05000 0.04537 = 0.03771 -0.00551 0.00323 0.00900 AFIX 83 H11 2 0.254513 0.334603 0.407552 -31.00000 -1.50000 AFIX 0 O12 4 0.179419 0.147951 0.201819 -41.00000 0.09717 0.05065 = 0.07557 0.00789 -0.02580 -0.02940 AFIX 83 H12 2 0.112472 0.145741 0.220426 -41.00000 -1.50000 AFIX 0 O13 4 0.212980 0.316320 0.087329 -51.00000 0.06250 0.04851 = 0.03685 0.00164 -0.00443 -0.00265 AFIX 83 H13 2 0.257137 0.347889 0.082871 -51.00000 -1.50000 AFIX 0 O14 4 0.463312 0.233349 0.218732 -61.00000 0.04033 0.04468 = 0.07114 -0.01201 -0.00238 0.00760 AFIX 83 H14 2 0.492500 0.223905 0.272710 -61.00000 -1.50000 AFIX 0 PART 0 MN1 5 0.256568 0.257023 0.237294 11.00000 0.04363 0.03575 = 0.04240 -0.00455 -0.00621 -0.00050 PART 1 O1A 4 0.824121 0.379652 0.444768 21.00000 0.03777 0.04203 = 0.03795 0.00984 -0.00289 0.00669 PART 2 O1B 4 0.811605 0.409417 0.450332 -21.00000 0.03777 0.04203 = 0.03795 0.00984 -0.00289 0.00669 PART 1 O2A 4 0.872461 0.297957 0.292568 21.00000 0.04703 0.02534 = 0.05654 -0.00260 0.01304 0.00149 PART 2 O2B 4 0.890827 0.313944 0.336349 -21.00000 0.04703 0.02534 = 0.05654 -0.00260 0.01304 0.00149 PART 1 O3A 4 0.817205 0.465974 0.073734 21.00000 0.09246 0.07572 = 0.04761 0.02414 -0.01473 -0.02400 PART 2 O3B 4 0.835266 0.440226 0.068855 -21.00000 0.09246 0.07572 = 0.04761 0.02414 -0.01473 -0.02400 PART 1 O4A 4 0.825678 0.543048 0.233710 21.00000 0.04549 0.03888 = 0.04564 0.01888 0.00320 -0.00141 PART 2 O4B 4 0.814975 0.538318 0.193504 -21.00000 0.04549 0.03888 = 0.04564 0.01888 0.00320 -0.00141 PART 1 O5A 4 0.559633 0.487433 0.266878 21.00000 0.03167 0.04115 = 0.04977 0.00184 0.00281 0.00594 PART 2 O5B 4 0.555999 0.469512 0.218871 -21.00000 0.03167 0.04115 = 0.04977 0.00184 0.00281 0.00594 PART 1 O6A 4 0.576853 0.387508 0.134452 21.00000 0.04024 0.05995 = 0.03763 0.00193 -0.01005 -0.00924 PART 2 O6B 4 0.609212 0.354782 0.128216 -21.00000 0.04024 0.05995 = 0.03763 0.00193 -0.01005 -0.00924 PART 0 O7 4 0.990047 0.424764 0.267616 11.00000 0.03367 0.04782 = 0.07153 0.02498 0.00868 0.00344 AFIX 43 H7 2 1.023252 0.393946 0.310715 11.00000 -1.20000 AFIX 0 O8 4 0.607042 0.340395 0.339836 11.00000 0.03909 0.05088 = 0.03472 0.00559 0.00022 -0.01534 AFIX 43 H8 2 0.562068 0.318959 0.291749 11.00000 -1.20000 AFIX 0 PART 1 N1A 3 0.745019 0.509663 0.411658 21.00000 0.03872 0.04017 = 0.03819 -0.00983 -0.00008 -0.00417 PART 2 N1B 3 0.711856 0.522533 0.370114 -21.00000 0.03872 0.04017 = 0.03819 -0.00983 -0.00008 -0.00417 PART 1 N2A 3 0.792776 0.325891 0.092218 21.00000 0.05426 0.07642 = 0.03506 -0.01855 0.00882 -0.01539 PART 2 N2B 3 0.836835 0.307399 0.132477 -21.00000 0.05426 0.07642 = 0.03506 -0.01855 0.00882 -0.01539 PART 1 C1A 1 0.736999 0.476465 0.507686 21.00000 0.05053 0.06429 = 0.03691 -0.01873 -0.00498 0.00841 AFIX 23 H1AA 2 0.661271 0.455991 0.511731 21.00000 -1.20000 H1AB 2 0.743226 0.509460 0.559530 21.00000 -1.20000 AFIX 0 PART 2 C1B 1 0.696681 0.504640 0.473152 -21.00000 0.05053 0.06429 = 0.03691 -0.01873 -0.00498 0.00841 AFIX 23 H1BA 2 0.625318 0.479715 0.478547 -21.00000 -1.20000 H1BB 2 0.688999 0.544738 0.511756 -21.00000 -1.20000 AFIX 0 PART 1 C2A 1 0.827871 0.424790 0.525896 21.00000 0.05330 0.07289 = 0.03207 0.00225 -0.00835 -0.00540 AFIX 23 H2AA 2 0.903754 0.445248 0.531538 21.00000 -1.20000 H2AB 2 0.813237 0.401504 0.586941 21.00000 -1.20000 AFIX 0 PART 2 C2B 1 0.795770 0.463990 0.516324 -21.00000 0.05330 0.07289 = 0.03207 0.00225 -0.00835 -0.00540 AFIX 23 H2BA 2 0.865811 0.490402 0.521443 -21.00000 -1.20000 H2BB 2 0.777157 0.448160 0.581643 -21.00000 -1.20000 AFIX 0 PART 1 C3A 1 0.900317 0.325869 0.461636 21.00000 0.05058 0.05354 = 0.04585 0.01875 -0.00773 0.00306 AFIX 23 H3AA 2 0.893818 0.310116 0.528910 21.00000 -1.20000 H3AB 2 0.979701 0.339741 0.452113 21.00000 -1.20000 AFIX 0 PART 2 C3B 1 0.901892 0.369007 0.491179 -21.00000 0.05058 0.05354 = 0.04585 0.01875 -0.00773 0.00306 AFIX 23 H3BA 2 0.895118 0.364747 0.562128 -21.00000 -1.20000 H3BB 2 0.977490 0.387079 0.476889 -21.00000 -1.20000 AFIX 0 PART 1 C4A 1 0.869020 0.272520 0.391370 21.00000 0.05491 0.03594 = 0.07388 0.01832 0.00972 0.01375 AFIX 23 H4AA 2 0.923071 0.236040 0.399040 21.00000 -1.20000 H4AB 2 0.791869 0.256265 0.404548 21.00000 -1.20000 AFIX 0 PART 2 C4B 1 0.883142 0.302869 0.440064 -21.00000 0.05491 0.03594 = 0.07388 0.01832 0.00972 0.01375 AFIX 23 H4BA 2 0.941769 0.271443 0.462113 -21.00000 -1.20000 H4BB 2 0.807549 0.285195 0.455339 -21.00000 -1.20000 AFIX 0 PART 1 C5A 1 0.854279 0.246456 0.222764 21.00000 0.08204 0.03391 = 0.07749 -0.01229 0.00895 0.00111 AFIX 23 H5AA 2 0.775999 0.229480 0.227314 21.00000 -1.20000 H5AB 2 0.907924 0.210486 0.236415 21.00000 -1.20000 AFIX 0 PART 2 C5B 1 0.907845 0.251981 0.287898 -21.00000 0.08204 0.03391 = 0.07749 -0.01229 0.00895 0.00111 AFIX 23 H5BA 2 0.839648 0.224289 0.293089 -21.00000 -1.20000 H5BB 2 0.973750 0.228781 0.317151 -21.00000 -1.20000 AFIX 0 PART 1 C6A 1 0.872642 0.272910 0.122004 21.00000 0.05409 0.06373 = 0.07333 -0.03598 0.01057 -0.00385 AFIX 23 H6AA 2 0.951345 0.289442 0.118826 21.00000 -1.20000 H6AB 2 0.864747 0.236913 0.074980 21.00000 -1.20000 AFIX 0 PART 2 C6B 1 0.929544 0.268590 0.181043 -21.00000 0.05409 0.06373 = 0.07333 -0.03598 0.01057 -0.00385 AFIX 23 H6BA 2 1.001495 0.293179 0.177718 -21.00000 -1.20000 H6BB 2 0.939323 0.227710 0.144707 -21.00000 -1.20000 AFIX 0 PART 1 C7A 1 0.842398 0.358773 0.006991 21.00000 0.07627 0.13944 = 0.04307 -0.02103 0.02144 -0.03119 AFIX 23 H7AA 2 0.825784 0.332275 -0.051353 21.00000 -1.20000 H7AB 2 0.925921 0.360387 0.016430 21.00000 -1.20000 AFIX 0 PART 2 C7B 1 0.886372 0.326283 0.039024 -21.00000 0.07627 0.13944 = 0.04307 -0.02103 0.02144 -0.03119 AFIX 23 H7BA 2 0.872499 0.290992 -0.008316 -21.00000 -1.20000 H7BB 2 0.969573 0.330814 0.048394 -21.00000 -1.20000 AFIX 0 PART 1 C8A 1 0.799703 0.426250 -0.011014 21.00000 0.10201 0.13222 = 0.03882 0.01312 0.01585 -0.01694 AFIX 23 H8AA 2 0.840157 0.445494 -0.065972 21.00000 -1.20000 H8AB 2 0.717732 0.424823 -0.028448 21.00000 -1.20000 AFIX 0 PART 2 C8B 1 0.839265 0.389076 -0.003171 -21.00000 0.10201 0.13222 = 0.03882 0.01312 0.01585 -0.01694 AFIX 23 H8BA 2 0.887381 0.403232 -0.056937 -21.00000 -1.20000 H8BB 2 0.761751 0.381264 -0.029931 -21.00000 -1.20000 AFIX 0 PART 1 C9A 1 0.775840 0.532965 0.063458 21.00000 0.09481 0.09908 = 0.08100 0.05744 -0.03627 -0.04933 AFIX 23 H9AA 2 0.692663 0.534205 0.071865 21.00000 -1.20000 H9AB 2 0.792145 0.549430 -0.002007 21.00000 -1.20000 AFIX 0 PART 2 C9B 1 0.775928 0.498354 0.036419 -21.00000 0.09481 0.09908 = 0.08100 0.05744 -0.03627 -0.04933 AFIX 23 H9BA 2 0.694533 0.496240 0.052293 -21.00000 -1.20000 H9BB 2 0.782497 0.504194 -0.034298 -21.00000 -1.20000 AFIX 0 PART 1 C10A 1 0.834119 0.574924 0.138807 21.00000 0.06248 0.06571 = 0.07208 0.04185 0.01515 0.00284 AFIX 23 H10A 2 0.914880 0.580933 0.122802 21.00000 -1.20000 H10B 2 0.797469 0.618067 0.140491 21.00000 -1.20000 AFIX 0 PART 2 C10B 1 0.836135 0.554131 0.092321 -21.00000 0.06248 0.06571 = 0.07208 0.04185 0.01515 0.00284 AFIX 23 H10C 2 0.918495 0.554758 0.079781 -21.00000 -1.20000 H10D 2 0.802951 0.596675 0.074412 -21.00000 -1.20000 AFIX 0 PART 1 C11A 1 0.866072 0.584124 0.312550 21.00000 0.05337 0.03313 = 0.08676 -0.00746 0.01085 -0.00771 AFIX 23 H11A 2 0.820174 0.624254 0.314906 21.00000 -1.20000 H11B 2 0.946295 0.596293 0.302970 21.00000 -1.20000 AFIX 0 PART 2 C11B 1 0.829915 0.592001 0.259851 -21.00000 0.05337 0.03313 = 0.08676 -0.00746 0.01085 -0.00771 AFIX 23 H11C 2 0.774552 0.626647 0.243545 -21.00000 -1.20000 H11D 2 0.907330 0.610098 0.254520 -21.00000 -1.20000 AFIX 0 PART 1 C12A 1 0.855183 0.545780 0.407661 21.00000 0.05311 0.04965 = 0.06163 -0.02703 0.00934 -0.01242 AFIX 23 H12A 2 0.918833 0.514617 0.413895 21.00000 -1.20000 H12B 2 0.860887 0.576151 0.463002 21.00000 -1.20000 AFIX 0 PART 2 C12B 1 0.811955 0.568083 0.363356 -21.00000 0.05311 0.04965 = 0.06163 -0.02703 0.00934 -0.01242 AFIX 23 H12C 2 0.881436 0.545526 0.386971 -21.00000 -1.20000 H12D 2 0.799660 0.605879 0.405940 -21.00000 -1.20000 AFIX 0 PART 1 C13A 1 0.642860 0.552930 0.396334 21.00000 0.05234 0.03789 = 0.06871 -0.01227 0.00721 0.00734 AFIX 23 H13A 2 0.660540 0.586449 0.347739 21.00000 -1.20000 H13B 2 0.626289 0.575235 0.457791 21.00000 -1.20000 AFIX 0 PART 2 C13B 1 0.604349 0.555513 0.333523 -21.00000 0.05234 0.03789 = 0.06871 -0.01227 0.00721 0.00734 AFIX 23 H13C 2 0.621167 0.582922 0.276881 -21.00000 -1.20000 H13D 2 0.574002 0.583689 0.384754 -21.00000 -1.20000 AFIX 0 PART 1 C14A 1 0.537960 0.515220 0.362074 21.00000 0.04086 0.04709 = 0.07197 -0.00130 0.01167 0.01611 AFIX 23 H14A 2 0.521377 0.480250 0.408668 21.00000 -1.20000 H14B 2 0.471443 0.544489 0.357829 21.00000 -1.20000 AFIX 0 PART 2 C14B 1 0.515603 0.503609 0.304561 -21.00000 0.04086 0.04709 = 0.07197 -0.00130 0.01167 0.01611 AFIX 23 H14C 2 0.505906 0.472630 0.358406 -21.00000 -1.20000 H14D 2 0.441380 0.524322 0.289811 -21.00000 -1.20000 AFIX 0 PART 1 C15A 1 0.456083 0.457989 0.227472 21.00000 0.02683 0.05613 = 0.07630 0.00978 -0.00624 0.00202 AFIX 23 H15A 2 0.394531 0.490598 0.223167 21.00000 -1.20000 H15B 2 0.431432 0.422261 0.269882 21.00000 -1.20000 AFIX 0 PART 2 C15B 1 0.462441 0.428909 0.179367 -21.00000 0.02683 0.05613 = 0.07630 0.00978 -0.00624 0.00202 AFIX 23 H15C 2 0.398408 0.456621 0.157012 -21.00000 -1.20000 H15D 2 0.434837 0.399314 0.230003 -21.00000 -1.20000 AFIX 0 PART 1 C16A 1 0.481406 0.432112 0.127482 21.00000 0.03476 0.05952 = 0.06055 0.01415 -0.01653 -0.00769 AFIX 23 H16A 2 0.413848 0.409420 0.100206 21.00000 -1.20000 H16B 2 0.499860 0.468474 0.083882 21.00000 -1.20000 AFIX 0 PART 2 C16B 1 0.507570 0.390004 0.095023 -21.00000 0.03476 0.05952 = 0.06055 0.01415 -0.01653 -0.00769 AFIX 23 H16C 2 0.449055 0.359062 0.071206 -21.00000 -1.20000 H16D 2 0.526582 0.419445 0.041254 -21.00000 -1.20000 AFIX 0 PART 1 C17A 1 0.579260 0.343211 0.052905 21.00000 0.04453 0.13610 = 0.04282 -0.03024 -0.00401 -0.01665 AFIX 23 H17A 2 0.590233 0.367768 -0.007665 21.00000 -1.20000 H17B 2 0.506268 0.319598 0.047024 21.00000 -1.20000 AFIX 0 PART 2 C17B 1 0.629875 0.298548 0.067811 -21.00000 0.04453 0.13610 = 0.04282 -0.03024 -0.00401 -0.01665 AFIX 23 H17C 2 0.647738 0.312067 0.001189 -21.00000 -1.20000 H17D 2 0.562399 0.269953 0.065070 -21.00000 -1.20000 AFIX 0 PART 1 C18A 1 0.675803 0.295568 0.068587 21.00000 0.05864 0.08573 = 0.05305 -0.03997 0.00739 -0.01527 AFIX 23 H18A 2 0.682167 0.268832 0.009511 21.00000 -1.20000 H18B 2 0.656070 0.266159 0.122191 21.00000 -1.20000 AFIX 0 PART 2 C18B 1 0.732243 0.263161 0.115951 -21.00000 0.05864 0.08573 = 0.05305 -0.03997 0.00739 -0.01527 AFIX 23 H18C 2 0.709065 0.245436 0.179007 -21.00000 -1.20000 H18D 2 0.753882 0.226224 0.074594 -21.00000 -1.20000 AFIX 0 PART 0 C19 1 1.073071 0.465516 0.225333 11.00000 0.04076 0.05024 = 0.07839 0.01436 0.01371 -0.00052 AFIX 137 H19A 2 1.044105 0.481511 0.162724 11.00000 -1.50000 H19B 2 1.142874 0.440742 0.215902 11.00000 -1.50000 H19C 2 1.089272 0.502292 0.268324 11.00000 -1.50000 AFIX 0 C20 1 0.568589 0.322702 0.434880 11.00000 0.04861 0.06070 = 0.04363 0.01558 0.00755 -0.00290 AFIX 137 H20A 2 0.573304 0.275586 0.442777 11.00000 -1.50000 H20B 2 0.489754 0.336721 0.441827 11.00000 -1.50000 H20C 2 0.616677 0.343821 0.484380 11.00000 -1.50000 AFIX 0 HKLF 4 REM 4_a.res in P2(1)/n REM R1 = 0.0482 for 5215 Fo > 4sig(Fo) and 0.0971 for all 8232 data REM 422 parameters refined using 66 restraints END WGHT 0.0444 0.9108 REM Highest difference peak 0.761, deepest hole -0.625, 1-sigma level 0.098 Q1 1 0.1242 0.1753 0.2583 11.00000 0.05 0.76 Q2 1 0.2394 0.3118 0.1539 11.00000 0.05 0.53 Q3 1 0.7871 0.4255 0.3222 11.00000 0.05 0.52 Q4 1 0.4677 0.2379 0.3025 11.00000 0.05 0.52 Q5 1 0.2526 0.2901 0.1220 11.00000 0.05 0.52 Q6 1 0.8404 0.4091 0.1899 11.00000 0.05 0.50 Q7 1 0.7444 0.4793 0.0946 11.00000 0.05 0.50 Q8 1 0.2744 0.3199 0.0184 11.00000 0.05 0.48 Q9 1 0.2870 0.2525 0.2959 11.00000 0.05 0.45 Q10 1 0.2862 0.3343 0.3176 11.00000 0.05 0.44 Q11 1 0.7385 0.4168 0.1933 11.00000 0.05 0.44 Q12 1 0.2059 0.3162 0.3244 11.00000 0.05 0.44 Q13 1 0.2746 0.3447 0.4204 11.00000 0.05 0.44 Q14 1 0.0970 0.1379 0.2760 11.00000 0.05 0.43 Q15 1 0.1570 0.3304 0.1165 11.00000 0.05 0.43 Q16 1 0.1980 0.1386 0.3034 11.00000 0.05 0.43 Q17 1 0.4182 0.1925 0.2389 11.00000 0.05 0.41 Q18 1 0.7264 0.4453 0.2443 11.00000 0.05 0.40 Q19 1 0.8973 0.2989 0.3444 11.00000 0.05 0.40 Q20 1 0.2151 0.2647 0.2411 11.00000 0.05 0.40 ; _shelx_res_checksum 27737 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.76315(3) 0.41363(2) 0.25550(3) 0.02840(11) Uani 1 1 d . . . . . Br1 Br 0.21955(8) 0.33743(4) 0.37111(7) 0.0443(2) Uani 0.794(3) 1 d . . P A 1 Br2 Br 0.14768(6) 0.15129(3) 0.25617(6) 0.0749(3) Uani 0.943(3) 1 d . . P A 1 Br3 Br 0.2093(3) 0.31761(15) 0.08508(17) 0.0494(3) Uani 0.671(2) 1 d . . P A 1 Br4 Br 0.45481(15) 0.22227(8) 0.24514(13) 0.0521(5) Uani 0.482(2) 1 d . . P A 1 O11 O 0.198(3) 0.3246(12) 0.3735(19) 0.0443(2) Uani 0.206(3) 1 d D . P A 2 H11 H 0.2545 0.3346 0.4076 0.066 Uiso 0.206(3) 1 calc R U P A 2 O12 O 0.179(7) 0.1480(19) 0.202(7) 0.0749(3) Uani 0.057(3) 1 d D . P A 2 H12 H 0.1125 0.1457 0.2204 0.112 Uiso 0.057(3) 1 calc R U P A 2 O13 O 0.213(4) 0.316(2) 0.087(2) 0.0494(3) Uani 0.329(2) 1 d D . P A 2 H13 H 0.2571 0.3479 0.0829 0.074 Uiso 0.329(2) 1 calc R U P A 2 O14 O 0.4633(10) 0.2333(6) 0.2187(9) 0.0521(5) Uani 0.518(2) 1 d D . P A 2 H14 H 0.4925 0.2239 0.2727 0.078 Uiso 0.518(2) 1 calc R U P A 2 Mn1 Mn 0.25657(5) 0.25702(3) 0.23729(5) 0.04071(18) Uani 1 1 d D . . . . O1A O 0.8241(4) 0.37965(19) 0.4448(3) 0.0393(10) Uani 0.731(3) 1 d D . P B 1 O1B O 0.8116(12) 0.4094(6) 0.4503(11) 0.0393(10) Uani 0.269(3) 1 d D . P B 2 O2A O 0.8725(4) 0.29796(19) 0.2926(3) 0.0428(11) Uani 0.731(3) 1 d D . P B 1 O2B O 0.8908(13) 0.3139(6) 0.3363(10) 0.0428(11) Uani 0.269(3) 1 d D . P B 2 O3A O 0.8172(9) 0.4660(3) 0.0737(7) 0.072(2) Uani 0.731(3) 1 d D . P B 1 O3B O 0.835(3) 0.4402(11) 0.069(2) 0.072(2) Uani 0.269(3) 1 d D . P B 2 O4A O 0.8257(6) 0.5430(3) 0.2337(3) 0.0433(13) Uani 0.731(3) 1 d D . P B 1 O4B O 0.815(2) 0.5383(9) 0.1935(10) 0.0433(13) Uani 0.269(3) 1 d D . P B 2 O5A O 0.5596(4) 0.4874(2) 0.2669(4) 0.0408(10) Uani 0.731(3) 1 d D . P B 1 O5B O 0.5560(11) 0.4695(6) 0.2189(10) 0.0408(10) Uani 0.269(3) 1 d D . P B 2 O6A O 0.5769(4) 0.3875(2) 0.1345(3) 0.0461(11) Uani 0.731(3) 1 d D . P B 1 O6B O 0.6092(11) 0.3548(6) 0.1282(11) 0.0461(11) Uani 0.269(3) 1 d D . P B 2 O7 O 0.9900(2) 0.42476(12) 0.2676(2) 0.0509(8) Uani 1 1 d . . . . . H7 H 1.0233 0.3939 0.3107 0.061 Uiso 1 1 calc R U . . . O8 O 0.6070(2) 0.34040(12) 0.3398(2) 0.0416(7) Uani 1 1 d . . . . . H8 H 0.5621 0.3190 0.2917 0.050 Uiso 1 1 calc R U . . . N1A N 0.7450(4) 0.5097(2) 0.4117(4) 0.0390(12) Uani 0.731(3) 1 d D . P B 1 N1B N 0.7119(12) 0.5225(7) 0.3701(11) 0.0390(12) Uani 0.269(3) 1 d D . P B 2 N2A N 0.7928(5) 0.3259(3) 0.0922(4) 0.0551(16) Uani 0.731(3) 1 d D . P B 1 N2B N 0.8368(14) 0.3074(10) 0.1325(11) 0.0551(16) Uani 0.269(3) 1 d D . P B 2 C1A C 0.7370(7) 0.4765(3) 0.5077(5) 0.0507(17) Uani 0.731(3) 1 d D . P B 1 H1AA H 0.6613 0.4560 0.5117 0.061 Uiso 0.731(3) 1 calc R U P B 1 H1AB H 0.7432 0.5095 0.5595 0.061 Uiso 0.731(3) 1 calc R U P B 1 C1B C 0.6967(17) 0.5046(10) 0.4732(12) 0.0507(17) Uani 0.269(3) 1 d D . P B 2 H1BA H 0.6253 0.4797 0.4785 0.061 Uiso 0.269(3) 1 calc R U P B 2 H1BB H 0.6890 0.5447 0.5118 0.061 Uiso 0.269(3) 1 calc R U P B 2 C2A C 0.8279(6) 0.4248(3) 0.5259(4) 0.0529(17) Uani 0.731(3) 1 d D . P B 1 H2AA H 0.9038 0.4452 0.5315 0.063 Uiso 0.731(3) 1 calc R U P B 1 H2AB H 0.8132 0.4015 0.5869 0.063 Uiso 0.731(3) 1 calc R U P B 1 C2B C 0.7958(19) 0.4640(10) 0.5163(14) 0.0529(17) Uani 0.269(3) 1 d D . P B 2 H2BA H 0.8658 0.4904 0.5214 0.063 Uiso 0.269(3) 1 calc R U P B 2 H2BB H 0.7772 0.4482 0.5816 0.063 Uiso 0.269(3) 1 calc R U P B 2 C3A C 0.9003(6) 0.3259(3) 0.4616(5) 0.0501(19) Uani 0.731(3) 1 d D . P B 1 H3AA H 0.8938 0.3101 0.5289 0.060 Uiso 0.731(3) 1 calc R U P B 1 H3AB H 0.9797 0.3397 0.4521 0.060 Uiso 0.731(3) 1 calc R U P B 1 C3B C 0.9019(15) 0.3690(8) 0.4912(14) 0.0501(19) Uani 0.269(3) 1 d D . P B 2 H3BA H 0.8951 0.3647 0.5621 0.060 Uiso 0.269(3) 1 calc R U P B 2 H3BB H 0.9775 0.3871 0.4769 0.060 Uiso 0.269(3) 1 calc R U P B 2 C4A C 0.8690(6) 0.2725(3) 0.3914(5) 0.0548(19) Uani 0.731(3) 1 d D . P B 1 H4AA H 0.9231 0.2360 0.3990 0.066 Uiso 0.731(3) 1 calc R U P B 1 H4AB H 0.7919 0.2563 0.4045 0.066 Uiso 0.731(3) 1 calc R U P B 1 C4B C 0.883(3) 0.3029(11) 0.4401(15) 0.0548(19) Uani 0.269(3) 1 d D . P B 2 H4BA H 0.9418 0.2714 0.4621 0.066 Uiso 0.269(3) 1 calc R U P B 2 H4BB H 0.8075 0.2852 0.4553 0.066 Uiso 0.269(3) 1 calc R U P B 2 C5A C 0.8543(7) 0.2465(3) 0.2228(6) 0.064(2) Uani 0.731(3) 1 d D . P B 1 H5AA H 0.7760 0.2295 0.2273 0.077 Uiso 0.731(3) 1 calc R U P B 1 H5AB H 0.9079 0.2105 0.2364 0.077 Uiso 0.731(3) 1 calc R U P B 1 C5B C 0.908(2) 0.2520(8) 0.2879(13) 0.064(2) Uani 0.269(3) 1 d D . P B 2 H5BA H 0.8396 0.2243 0.2931 0.077 Uiso 0.269(3) 1 calc R U P B 2 H5BB H 0.9738 0.2288 0.3172 0.077 Uiso 0.269(3) 1 calc R U P B 2 C6A C 0.8726(6) 0.2729(3) 0.1220(6) 0.064(2) Uani 0.731(3) 1 d D . P B 1 H6AA H 0.9513 0.2894 0.1188 0.076 Uiso 0.731(3) 1 calc R U P B 1 H6AB H 0.8647 0.2369 0.0750 0.076 Uiso 0.731(3) 1 calc R U P B 1 C6B C 0.9295(16) 0.2686(9) 0.1810(13) 0.064(2) Uani 0.269(3) 1 d D . P B 2 H6BA H 1.0015 0.2932 0.1777 0.076 Uiso 0.269(3) 1 calc R U P B 2 H6BB H 0.9393 0.2277 0.1447 0.076 Uiso 0.269(3) 1 calc R U P B 2 C7A C 0.8424(9) 0.3588(5) 0.0070(7) 0.086(3) Uani 0.731(3) 1 d D . P B 1 H7AA H 0.8258 0.3323 -0.0514 0.103 Uiso 0.731(3) 1 calc R U P B 1 H7AB H 0.9259 0.3604 0.0164 0.103 Uiso 0.731(3) 1 calc R U P B 1 C7B C 0.886(2) 0.3263(14) 0.0390(16) 0.086(3) Uani 0.269(3) 1 d D . P B 2 H7BA H 0.8725 0.2910 -0.0083 0.103 Uiso 0.269(3) 1 calc R U P B 2 H7BB H 0.9696 0.3308 0.0484 0.103 Uiso 0.269(3) 1 calc R U P B 2 C8A C 0.7997(10) 0.4262(5) -0.0110(6) 0.091(3) Uani 0.731(3) 1 d D . P B 1 H8AA H 0.8402 0.4455 -0.0660 0.109 Uiso 0.731(3) 1 calc R U P B 1 H8AB H 0.7177 0.4248 -0.0284 0.109 Uiso 0.731(3) 1 calc R U P B 1 C8B C 0.839(4) 0.3891(14) -0.003(2) 0.091(3) Uani 0.269(3) 1 d D . P B 2 H8BA H 0.8874 0.4032 -0.0569 0.109 Uiso 0.269(3) 1 calc R U P B 2 H8BB H 0.7618 0.3813 -0.0299 0.109 Uiso 0.269(3) 1 calc R U P B 2 C9A C 0.7758(9) 0.5330(4) 0.0635(7) 0.092(3) Uani 0.731(3) 1 d D U P B 1 H9AA H 0.6927 0.5342 0.0719 0.111 Uiso 0.731(3) 1 calc R U P B 1 H9AB H 0.7921 0.5494 -0.0020 0.111 Uiso 0.731(3) 1 calc R U P B 1 C9B C 0.776(3) 0.4984(11) 0.036(2) 0.092(3) Uani 0.269(3) 1 d D . P B 2 H9BA H 0.6945 0.4962 0.0523 0.111 Uiso 0.269(3) 1 calc R U P B 2 H9BB H 0.7825 0.5042 -0.0343 0.111 Uiso 0.269(3) 1 calc R U P B 2 C10A C 0.8341(8) 0.5749(4) 0.1388(6) 0.067(3) Uani 0.731(3) 1 d D . P B 1 H10A H 0.9149 0.5809 0.1228 0.080 Uiso 0.731(3) 1 calc R U P B 1 H10B H 0.7975 0.6181 0.1405 0.080 Uiso 0.731(3) 1 calc R U P B 1 C10B C 0.836(3) 0.5541(12) 0.0923(15) 0.067(3) Uani 0.269(3) 1 d D . P B 2 H10C H 0.9185 0.5548 0.0798 0.080 Uiso 0.269(3) 1 calc R U P B 2 H10D H 0.8030 0.5967 0.0744 0.080 Uiso 0.269(3) 1 calc R U P B 2 C11A C 0.8661(6) 0.5841(3) 0.3125(6) 0.058(2) Uani 0.731(3) 1 d D . P B 1 H11A H 0.8202 0.6243 0.3149 0.069 Uiso 0.731(3) 1 calc R U P B 1 H11B H 0.9463 0.5963 0.3030 0.069 Uiso 0.731(3) 1 calc R U P B 1 C11B C 0.8299(19) 0.5920(9) 0.2599(13) 0.058(2) Uani 0.269(3) 1 d D . P B 2 H11C H 0.7746 0.6266 0.2435 0.069 Uiso 0.269(3) 1 calc R U P B 2 H11D H 0.9073 0.6101 0.2545 0.069 Uiso 0.269(3) 1 calc R U P B 2 C12A C 0.8552(6) 0.5458(3) 0.4077(5) 0.0547(19) Uani 0.731(3) 1 d D . P B 1 H12A H 0.9188 0.5146 0.4139 0.066 Uiso 0.731(3) 1 calc R U P B 1 H12B H 0.8609 0.5762 0.4630 0.066 Uiso 0.731(3) 1 calc R U P B 1 C12B C 0.8120(16) 0.5681(9) 0.3634(14) 0.0547(19) Uani 0.269(3) 1 d D . P B 2 H12C H 0.8814 0.5455 0.3870 0.066 Uiso 0.269(3) 1 calc R U P B 2 H12D H 0.7997 0.6059 0.4059 0.066 Uiso 0.269(3) 1 calc R U P B 2 C13A C 0.6429(5) 0.5529(3) 0.3963(6) 0.0529(17) Uani 0.731(3) 1 d D . P B 1 H13A H 0.6605 0.5864 0.3477 0.063 Uiso 0.731(3) 1 calc R U P B 1 H13B H 0.6263 0.5752 0.4578 0.063 Uiso 0.731(3) 1 calc R U P B 1 C13B C 0.6043(14) 0.5555(8) 0.3335(15) 0.0529(17) Uani 0.269(3) 1 d D . P B 2 H13C H 0.6212 0.5829 0.2769 0.063 Uiso 0.269(3) 1 calc R U P B 2 H13D H 0.5740 0.5837 0.3848 0.063 Uiso 0.269(3) 1 calc R U P B 2 C14A C 0.5380(6) 0.5152(3) 0.3621(5) 0.0531(19) Uani 0.731(3) 1 d D . P B 1 H14A H 0.5214 0.4803 0.4087 0.064 Uiso 0.731(3) 1 calc R U P B 1 H14B H 0.4714 0.5445 0.3578 0.064 Uiso 0.731(3) 1 calc R U P B 1 C14B C 0.5156(17) 0.5036(9) 0.3046(15) 0.0531(19) Uani 0.269(3) 1 d D . P B 2 H14C H 0.5059 0.4726 0.3584 0.064 Uiso 0.269(3) 1 calc R U P B 2 H14D H 0.4414 0.5243 0.2898 0.064 Uiso 0.269(3) 1 calc R U P B 2 C15A C 0.4561(5) 0.4580(3) 0.2275(5) 0.0532(18) Uani 0.731(3) 1 d D . P B 1 H15A H 0.3945 0.4906 0.2232 0.064 Uiso 0.731(3) 1 calc R U P B 1 H15B H 0.4314 0.4223 0.2699 0.064 Uiso 0.731(3) 1 calc R U P B 1 C15B C 0.4624(15) 0.4289(10) 0.1794(17) 0.0532(18) Uani 0.269(3) 1 d D . P B 2 H15C H 0.3984 0.4566 0.1570 0.064 Uiso 0.269(3) 1 calc R U P B 2 H15D H 0.4348 0.3993 0.2300 0.064 Uiso 0.269(3) 1 calc R U P B 2 C16A C 0.4814(5) 0.4321(3) 0.1275(5) 0.0519(18) Uani 0.731(3) 1 d D . P B 1 H16A H 0.4138 0.4094 0.1002 0.062 Uiso 0.731(3) 1 calc R U P B 1 H16B H 0.4999 0.4685 0.0839 0.062 Uiso 0.731(3) 1 calc R U P B 1 C16B C 0.5076(14) 0.3900(9) 0.0950(14) 0.0519(18) Uani 0.269(3) 1 d D . P B 2 H16C H 0.4491 0.3591 0.0712 0.062 Uiso 0.269(3) 1 calc R U P B 2 H16D H 0.5266 0.4194 0.0413 0.062 Uiso 0.269(3) 1 calc R U P B 2 C17A C 0.5793(6) 0.3432(4) 0.0529(5) 0.075(2) Uani 0.731(3) 1 d D . P B 1 H17A H 0.5902 0.3678 -0.0077 0.089 Uiso 0.731(3) 1 calc R U P B 1 H17B H 0.5063 0.3196 0.0470 0.089 Uiso 0.731(3) 1 calc R U P B 1 C17B C 0.630(2) 0.2985(13) 0.0678(19) 0.075(2) Uani 0.269(3) 1 d D . P B 2 H17C H 0.6477 0.3121 0.0012 0.089 Uiso 0.269(3) 1 calc R U P B 2 H17D H 0.5624 0.2700 0.0651 0.089 Uiso 0.269(3) 1 calc R U P B 2 C18A C 0.6758(6) 0.2956(4) 0.0686(7) 0.066(2) Uani 0.731(3) 1 d D . P B 1 H18A H 0.6822 0.2688 0.0095 0.079 Uiso 0.731(3) 1 calc R U P B 1 H18B H 0.6561 0.2662 0.1222 0.079 Uiso 0.731(3) 1 calc R U P B 1 C18B C 0.7322(14) 0.2632(10) 0.1160(15) 0.066(2) Uani 0.269(3) 1 d D . P B 2 H18C H 0.7091 0.2454 0.1790 0.079 Uiso 0.269(3) 1 calc R U P B 2 H18D H 0.7539 0.2262 0.0746 0.079 Uiso 0.269(3) 1 calc R U P B 2 C19 C 1.0731(4) 0.4655(2) 0.2253(4) 0.0563(13) Uani 1 1 d . . . . . H19A H 1.0441 0.4815 0.1627 0.084 Uiso 1 1 calc R U . . . H19B H 1.1429 0.4407 0.2159 0.084 Uiso 1 1 calc R U . . . H19C H 1.0893 0.5023 0.2683 0.084 Uiso 1 1 calc R U . . . C20 C 0.5686(4) 0.3227(2) 0.4349(3) 0.0509(11) Uani 1 1 d . . . . . H20A H 0.5733 0.2756 0.4428 0.076 Uiso 1 1 calc R U . . . H20B H 0.4898 0.3367 0.4418 0.076 Uiso 1 1 calc R U . . . H20C H 0.6167 0.3438 0.4844 0.076 Uiso 1 1 calc R U . . . 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 Sr1 0.02863(19) 0.02798(17) 0.0286(2) 0.00251(14) 0.00136(14) -0.00178(13) Br1 0.0500(5) 0.0454(4) 0.0377(3) -0.0055(3) 0.0032(3) 0.0090(3) Br2 0.0972(6) 0.0506(3) 0.0756(5) 0.0079(3) -0.0258(4) -0.0294(3) Br3 0.0625(5) 0.0485(4) 0.0369(4) 0.0016(3) -0.0044(3) -0.0027(3) Br4 0.0403(6) 0.0447(8) 0.0711(12) -0.0120(6) -0.0024(6) 0.0076(5) O11 0.0500(5) 0.0454(4) 0.0377(3) -0.0055(3) 0.0032(3) 0.0090(3) O12 0.0972(6) 0.0506(3) 0.0756(5) 0.0079(3) -0.0258(4) -0.0294(3) O13 0.0625(5) 0.0485(4) 0.0369(4) 0.0016(3) -0.0044(3) -0.0027(3) O14 0.0403(6) 0.0447(8) 0.0711(12) -0.0120(6) -0.0024(6) 0.0076(5) Mn1 0.0436(4) 0.0358(3) 0.0424(4) -0.0045(3) -0.0062(3) -0.0005(2) O1A 0.038(2) 0.042(3) 0.038(2) 0.010(3) -0.0029(16) 0.007(2) O1B 0.038(2) 0.042(3) 0.038(2) 0.010(3) -0.0029(16) 0.007(2) O2A 0.047(2) 0.025(2) 0.057(4) -0.003(2) 0.013(3) 0.0015(17) O2B 0.047(2) 0.025(2) 0.057(4) -0.003(2) 0.013(3) 0.0015(17) O3A 0.092(5) 0.076(6) 0.048(3) 0.024(5) -0.015(3) -0.024(5) O3B 0.092(5) 0.076(6) 0.048(3) 0.024(5) -0.015(3) -0.024(5) O4A 0.045(2) 0.039(2) 0.046(4) 0.019(3) 0.003(4) -0.0014(15) O4B 0.045(2) 0.039(2) 0.046(4) 0.019(3) 0.003(4) -0.0014(15) O5A 0.0317(19) 0.041(3) 0.050(4) 0.002(2) 0.003(2) 0.0059(17) O5B 0.0317(19) 0.041(3) 0.050(4) 0.002(2) 0.003(2) 0.0059(17) O6A 0.040(3) 0.060(3) 0.038(2) 0.002(2) -0.010(2) -0.009(2) O6B 0.040(3) 0.060(3) 0.038(2) 0.002(2) -0.010(2) -0.009(2) O7 0.0337(16) 0.0478(16) 0.072(2) 0.0250(15) 0.0087(15) 0.0034(12) O8 0.0391(16) 0.0509(16) 0.0347(17) 0.0056(12) 0.0002(13) -0.0153(12) N1A 0.039(3) 0.040(3) 0.038(4) -0.010(2) 0.000(2) -0.004(2) N1B 0.039(3) 0.040(3) 0.038(4) -0.010(2) 0.000(2) -0.004(2) N2A 0.054(4) 0.076(4) 0.035(4) -0.019(3) 0.009(3) -0.015(3) N2B 0.054(4) 0.076(4) 0.035(4) -0.019(3) 0.009(3) -0.015(3) C1A 0.051(4) 0.064(5) 0.037(4) -0.019(3) -0.005(3) 0.008(3) C1B 0.051(4) 0.064(5) 0.037(4) -0.019(3) -0.005(3) 0.008(3) C2A 0.053(4) 0.073(5) 0.032(3) 0.002(3) -0.008(3) -0.005(4) C2B 0.053(4) 0.073(5) 0.032(3) 0.002(3) -0.008(3) -0.005(4) C3A 0.051(4) 0.054(5) 0.046(4) 0.019(4) -0.008(3) 0.003(4) C3B 0.051(4) 0.054(5) 0.046(4) 0.019(4) -0.008(3) 0.003(4) C4A 0.055(4) 0.036(4) 0.074(6) 0.018(3) 0.010(4) 0.014(3) C4B 0.055(4) 0.036(4) 0.074(6) 0.018(3) 0.010(4) 0.014(3) C5A 0.082(5) 0.034(3) 0.077(6) -0.012(3) 0.009(4) 0.001(3) C5B 0.082(5) 0.034(3) 0.077(6) -0.012(3) 0.009(4) 0.001(3) C6A 0.054(5) 0.064(4) 0.073(6) -0.036(4) 0.011(4) -0.004(3) C6B 0.054(5) 0.064(4) 0.073(6) -0.036(4) 0.011(4) -0.004(3) C7A 0.076(8) 0.139(10) 0.043(7) -0.021(7) 0.021(5) -0.031(7) C7B 0.076(8) 0.139(10) 0.043(7) -0.021(7) 0.021(5) -0.031(7) C8A 0.102(8) 0.132(10) 0.039(4) 0.013(6) 0.016(5) -0.017(6) C8B 0.102(8) 0.132(10) 0.039(4) 0.013(6) 0.016(5) -0.017(6) C9A 0.095(5) 0.099(7) 0.081(7) 0.057(6) -0.036(5) -0.049(7) C9B 0.095(5) 0.099(7) 0.081(7) 0.057(6) -0.036(5) -0.049(7) C10A 0.062(4) 0.066(6) 0.072(7) 0.042(5) 0.015(5) 0.003(4) C10B 0.062(4) 0.066(6) 0.072(7) 0.042(5) 0.015(5) 0.003(4) C11A 0.053(5) 0.033(3) 0.087(7) -0.007(4) 0.011(4) -0.008(3) C11B 0.053(5) 0.033(3) 0.087(7) -0.007(4) 0.011(4) -0.008(3) C12A 0.053(4) 0.050(4) 0.062(5) -0.027(3) 0.009(4) -0.012(3) C12B 0.053(4) 0.050(4) 0.062(5) -0.027(3) 0.009(4) -0.012(3) C13A 0.052(4) 0.038(3) 0.069(5) -0.012(3) 0.007(4) 0.007(3) C13B 0.052(4) 0.038(3) 0.069(5) -0.012(3) 0.007(4) 0.007(3) C14A 0.041(4) 0.047(3) 0.072(6) -0.001(4) 0.012(4) 0.016(3) C14B 0.041(4) 0.047(3) 0.072(6) -0.001(4) 0.012(4) 0.016(3) C15A 0.027(3) 0.056(4) 0.076(6) 0.010(3) -0.006(3) 0.002(3) C15B 0.027(3) 0.056(4) 0.076(6) 0.010(3) -0.006(3) 0.002(3) C16A 0.035(3) 0.060(4) 0.061(5) 0.014(4) -0.017(3) -0.008(3) C16B 0.035(3) 0.060(4) 0.061(5) 0.014(4) -0.017(3) -0.008(3) C17A 0.045(5) 0.136(8) 0.043(4) -0.030(5) -0.004(4) -0.017(4) C17B 0.045(5) 0.136(8) 0.043(4) -0.030(5) -0.004(4) -0.017(4) C18A 0.059(6) 0.086(5) 0.053(5) -0.040(4) 0.007(4) -0.015(4) C18B 0.059(6) 0.086(5) 0.053(5) -0.040(4) 0.007(4) -0.015(4) C19 0.041(3) 0.050(3) 0.078(4) 0.014(2) 0.014(2) -0.0005(19) C20 0.049(3) 0.061(3) 0.044(3) 0.016(2) 0.008(2) -0.003(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -1.5307 3.2498 '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 _geom_angle_publ_flag O8 Sr1 O7 135.79(8) . . ? O8 Sr1 O5B 72.4(3) . . ? O7 Sr1 O5B 149.1(3) . . ? O8 Sr1 O1B 71.5(3) . . ? O7 Sr1 O1B 76.0(3) . . ? O5B Sr1 O1B 111.0(4) . . ? O8 Sr1 O2A 75.66(11) . . ? O7 Sr1 O2A 66.56(11) . . ? O8 Sr1 O2B 77.1(3) . . ? O7 Sr1 O2B 60.5(3) . . ? O5B Sr1 O2B 149.5(4) . . ? O1B Sr1 O2B 58.8(3) . . ? O8 Sr1 O6B 65.3(3) . . ? O7 Sr1 O6B 135.3(3) . . ? O5B Sr1 O6B 60.1(3) . . ? O1B Sr1 O6B 136.6(4) . . ? O2B Sr1 O6B 105.7(4) . . ? O8 Sr1 O6A 67.11(11) . . ? O7 Sr1 O6A 145.54(12) . . ? O2A Sr1 O6A 107.61(13) . . ? O8 Sr1 O4B 144.7(5) . . ? O7 Sr1 O4B 73.4(5) . . ? O5B Sr1 O4B 75.8(6) . . ? O1B Sr1 O4B 106.9(4) . . ? O2B Sr1 O4B 133.6(6) . . ? O6B Sr1 O4B 110.7(5) . . ? O8 Sr1 O1A 67.16(11) . . ? O7 Sr1 O1A 74.32(12) . . ? O2A Sr1 O1A 59.91(12) . . ? O6A Sr1 O1A 134.27(13) . . ? O8 Sr1 O4A 140.87(16) . . ? O7 Sr1 O4A 70.09(16) . . ? O2A Sr1 O4A 136.60(18) . . ? O6A Sr1 O4A 109.11(15) . . ? O1A Sr1 O4A 106.25(12) . . ? O8 Sr1 O3B 138.0(7) . . ? O7 Sr1 O3B 73.5(7) . . ? O5B Sr1 O3B 92.1(7) . . ? O1B Sr1 O3B 148.7(8) . . ? O2B Sr1 O3B 110.2(6) . . ? O6B Sr1 O3B 73.1(8) . . ? O4B Sr1 O3B 57.3(6) . . ? Mn1 O11 H11 109.5 . . ? Mn1 O12 H12 109.5 . . ? Mn1 O13 H13 109.5 . . ? Mn1 O14 H14 109.5 . . ? O13 Mn1 O11 107.9(13) . . ? O13 Mn1 O12 103(2) . . ? O11 Mn1 O12 124(3) . . ? Br4 Mn1 Br3 112.15(10) . . ? O13 Mn1 O14 101.2(12) . . ? O11 Mn1 O14 118.9(8) . . ? O12 Mn1 O14 99(2) . . ? Br4 Mn1 Br1 109.99(6) . . ? Br3 Mn1 Br1 104.40(9) . . ? Br4 Mn1 Br2 103.14(5) . . ? Br3 Mn1 Br2 114.37(9) . . ? Br1 Mn1 Br2 112.97(3) . . ? C3A O1A C2A 111.1(5) . . ? C3A O1A Sr1 119.4(4) . . ? C2A O1A Sr1 124.3(3) . . ? C3B O1B C2B 107.6(15) . . ? C3B O1B Sr1 122.2(11) . . ? C2B O1B Sr1 124.1(11) . . ? C5A O2A C4A 110.6(5) . . ? C5A O2A Sr1 116.8(4) . . ? C4A O2A Sr1 117.4(3) . . ? C4B O2B C5B 109.1(14) . . ? C4B O2B Sr1 117.9(13) . . ? C5B O2B Sr1 123.0(11) . . ? C8A O3A C9A 114.6(8) . . ? C8A O3A Sr1 118.4(6) . . ? C9A O3A Sr1 111.3(7) . . ? C8B O3B C9B 114(2) . . ? C8B O3B Sr1 120(2) . . ? C9B O3B Sr1 107(2) . . ? C11A O4A C10A 112.3(6) . . ? C11A O4A Sr1 124.1(4) . . ? C10A O4A Sr1 123.2(4) . . ? C11B O4B C10B 114.5(17) . . ? C11B O4B Sr1 122.5(11) . . ? C10B O4B Sr1 123.0(13) . . ? C15A O5A C14A 109.7(5) . . ? C15A O5A Sr1 117.1(3) . . ? C14A O5A Sr1 115.1(3) . . ? C14B O5B C15B 108.4(14) . . ? C14B O5B Sr1 111.0(11) . . ? C15B O5B Sr1 118.9(10) . . ? C17A O6A C16A 112.1(5) . . ? C17A O6A Sr1 124.0(4) . . ? C16A O6A Sr1 121.0(4) . . ? C17B O6B C16B 111.3(15) . . ? C17B O6B Sr1 126.7(12) . . ? C16B O6B Sr1 119.9(10) . . ? C19 O7 Sr1 135.8(2) . . ? C19 O7 H7 112.1 . . ? Sr1 O7 H7 112.1 . . ? C20 O8 Sr1 140.7(2) . . ? C20 O8 H8 109.7 . . ? Sr1 O8 H8 109.7 . . ? C1A N1A C12A 109.5(5) . . ? C1A N1A C13A 109.1(5) . . ? C12A N1A C13A 112.9(5) . . ? C1A N1A Sr1 110.4(3) . . ? C12A N1A Sr1 103.2(4) . . ? C13A N1A Sr1 111.6(4) . . ? C1B N1B C12B 109.0(14) . . ? C1B N1B C13B 108.2(14) . . ? C12B N1B C13B 110.3(14) . . ? C1B N1B Sr1 111.9(10) . . ? C12B N1B Sr1 106.4(11) . . ? C13B N1B Sr1 111.1(10) . . ? C7A N2A C6A 107.1(6) . . ? C7A N2A C18A 112.5(7) . . ? C6A N2A C18A 108.4(6) . . ? C7A N2A Sr1 112.7(5) . . ? C6A N2A Sr1 109.1(4) . . ? C18A N2A Sr1 107.0(4) . . ? C7B N2B C6B 103.4(17) . . ? C7B N2B C18B 110.8(17) . . ? C6B N2B C18B 108.7(17) . . ? C7B N2B Sr1 116.1(15) . . ? C6B N2B Sr1 111.3(10) . . ? C18B N2B Sr1 106.4(11) . . ? N1A C1A C2A 113.9(5) . . ? N1A C1A H1AA 108.8 . . ? C2A C1A H1AA 108.8 . . ? N1A C1A H1AB 108.8 . . ? C2A C1A H1AB 108.8 . . ? H1AA C1A H1AB 107.7 . . ? N1B C1B C2B 113.4(16) . . ? N1B C1B H1BA 108.9 . . ? C2B C1B H1BA 108.9 . . ? N1B C1B H1BB 108.9 . . ? C2B C1B H1BB 108.9 . . ? H1BA C1B H1BB 107.7 . . ? O1A C2A C1A 108.1(5) . . ? O1A C2A H2AA 110.1 . . ? C1A C2A H2AA 110.1 . . ? O1A C2A H2AB 110.1 . . ? C1A C2A H2AB 110.1 . . ? H2AA C2A H2AB 108.4 . . ? O1B C2B C1B 106.5(15) . . ? O1B C2B H2BA 110.4 . . ? C1B C2B H2BA 110.4 . . ? O1B C2B H2BB 110.4 . . ? C1B C2B H2BB 110.4 . . ? H2BA C2B H2BB 108.6 . . ? O1A C3A C4A 108.4(5) . . ? O1A C3A H3AA 110.0 . . ? C4A C3A H3AA 110.0 . . ? O1A C3A H3AB 110.0 . . ? C4A C3A H3AB 110.0 . . ? H3AA C3A H3AB 108.4 . . ? O1B C3B C4B 103.5(17) . . ? O1B C3B H3BA 111.1 . . ? C4B C3B H3BA 111.1 . . ? O1B C3B H3BB 111.1 . . ? C4B C3B H3BB 111.1 . . ? H3BA C3B H3BB 109.0 . . ? O2A C4A C3A 109.1(5) . . ? O2A C4A H4AA 109.9 . . ? C3A C4A H4AA 109.9 . . ? O2A C4A H4AB 109.9 . . ? C3A C4A H4AB 109.9 . . ? H4AA C4A H4AB 108.3 . . ? O2B C4B C3B 107.4(17) . . ? O2B C4B H4BA 110.2 . . ? C3B C4B H4BA 110.2 . . ? O2B C4B H4BB 110.2 . . ? C3B C4B H4BB 110.2 . . ? H4BA C4B H4BB 108.5 . . ? O2A C5A C6A 109.0(5) . . ? O2A C5A H5AA 109.9 . . ? C6A C5A H5AA 109.9 . . ? O2A C5A H5AB 109.9 . . ? C6A C5A H5AB 109.9 . . ? H5AA C5A H5AB 108.3 . . ? O2B C5B C6B 105.8(14) . . ? O2B C5B H5BA 110.6 . . ? C6B C5B H5BA 110.6 . . ? O2B C5B H5BB 110.6 . . ? C6B C5B H5BB 110.6 . . ? H5BA C5B H5BB 108.7 . . ? N2A C6A C5A 114.4(6) . . ? N2A C6A H6AA 108.7 . . ? C5A C6A H6AA 108.7 . . ? N2A C6A H6AB 108.7 . . ? C5A C6A H6AB 108.7 . . ? H6AA C6A H6AB 107.6 . . ? N2B C6B C5B 114.3(16) . . ? N2B C6B H6BA 108.7 . . ? C5B C6B H6BA 108.7 . . ? N2B C6B H6BB 108.7 . . ? C5B C6B H6BB 108.7 . . ? H6BA C6B H6BB 107.6 . . ? N2A C7A C8A 114.7(7) . . ? N2A C7A H7AA 108.6 . . ? C8A C7A H7AA 108.6 . . ? N2A C7A H7AB 108.6 . . ? C8A C7A H7AB 108.6 . . ? H7AA C7A H7AB 107.6 . . ? N2B C7B C8B 114(3) . . ? N2B C7B H7BA 108.7 . . ? C8B C7B H7BA 108.7 . . ? N2B C7B H7BB 108.7 . . ? C8B C7B H7BB 108.7 . . ? H7BA C7B H7BB 107.6 . . ? O3A C8A C7A 110.7(7) . . ? O3A C8A H8AA 109.5 . . ? C7A C8A H8AA 109.5 . . ? O3A C8A H8AB 109.5 . . ? C7A C8A H8AB 109.5 . . ? H8AA C8A H8AB 108.1 . . ? O3B C8B C7B 112(3) . . ? O3B C8B H8BA 109.2 . . ? C7B C8B H8BA 109.2 . . ? O3B C8B H8BB 109.2 . . ? C7B C8B H8BB 109.2 . . ? H8BA C8B H8BB 107.9 . . ? O3A C9A C10A 109.2(7) . . ? O3A C9A H9AA 109.8 . . ? C10A C9A H9AA 109.8 . . ? O3A C9A H9AB 109.8 . . ? C10A C9A H9AB 109.8 . . ? H9AA C9A H9AB 108.3 . . ? O3B C9B C10B 104(2) . . ? O3B C9B H9BA 110.9 . . ? C10B C9B H9BA 110.9 . . ? O3B C9B H9BB 110.9 . . ? C10B C9B H9BB 110.9 . . ? H9BA C9B H9BB 108.9 . . ? O4A C10A C9A 108.6(6) . . ? O4A C10A H10A 110.0 . . ? C9A C10A H10A 110.0 . . ? O4A C10A H10B 110.0 . . ? C9A C10A H10B 110.0 . . ? H10A C10A H10B 108.3 . . ? O4B C10B C9B 103(2) . . ? O4B C10B H10C 111.2 . . ? C9B C10B H10C 111.2 . . ? O4B C10B H10D 111.2 . . ? C9B C10B H10D 111.2 . . ? H10C C10B H10D 109.1 . . ? O4A C11A C12A 107.9(5) . . ? O4A C11A H11A 110.1 . . ? C12A C11A H11A 110.1 . . ? O4A C11A H11B 110.1 . . ? C12A C11A H11B 110.1 . . ? H11A C11A H11B 108.4 . . ? O4B C11B C12B 109.1(15) . . ? O4B C11B H11C 109.9 . . ? C12B C11B H11C 109.9 . . ? O4B C11B H11D 109.9 . . ? C12B C11B H11D 109.9 . . ? H11C C11B H11D 108.3 . . ? N1A C12A C11A 112.1(6) . . ? N1A C12A H12A 109.2 . . ? C11A C12A H12A 109.2 . . ? N1A C12A H12B 109.2 . . ? C11A C12A H12B 109.2 . . ? H12A C12A H12B 107.9 . . ? N1B C12B C11B 112.5(15) . . ? N1B C12B H12C 109.1 . . ? C11B C12B H12C 109.1 . . ? N1B C12B H12D 109.1 . . ? C11B C12B H12D 109.1 . . ? H12C C12B H12D 107.8 . . ? N1A C13A C14A 112.3(5) . . ? N1A C13A H13A 109.2 . . ? C14A C13A H13A 109.2 . . ? N1A C13A H13B 109.2 . . ? C14A C13A H13B 109.2 . . ? H13A C13A H13B 107.9 . . ? N1B C13B C14B 109.3(14) . . ? N1B C13B H13C 109.8 . . ? C14B C13B H13C 109.8 . . ? N1B C13B H13D 109.8 . . ? C14B C13B H13D 109.8 . . ? H13C C13B H13D 108.3 . . ? O5A C14A C13A 108.7(5) . . ? O5A C14A H14A 109.9 . . ? C13A C14A H14A 109.9 . . ? O5A C14A H14B 109.9 . . ? C13A C14A H14B 109.9 . . ? H14A C14A H14B 108.3 . . ? O5B C14B C13B 108.1(15) . . ? O5B C14B H14C 110.1 . . ? C13B C14B H14C 110.1 . . ? O5B C14B H14D 110.1 . . ? C13B C14B H14D 110.1 . . ? H14C C14B H14D 108.4 . . ? O5A C15A C16A 107.8(5) . . ? O5A C15A H15A 110.1 . . ? C16A C15A H15A 110.1 . . ? O5A C15A H15B 110.1 . . ? C16A C15A H15B 110.1 . . ? H15A C15A H15B 108.5 . . ? O5B C15B C16B 108.1(15) . . ? O5B C15B H15C 110.1 . . ? C16B C15B H15C 110.1 . . ? O5B C15B H15D 110.1 . . ? C16B C15B H15D 110.1 . . ? H15C C15B H15D 108.4 . . ? O6A C16A C15A 109.3(5) . . ? O6A C16A H16A 109.8 . . ? C15A C16A H16A 109.8 . . ? O6A C16A H16B 109.8 . . ? C15A C16A H16B 109.8 . . ? H16A C16A H16B 108.3 . . ? O6B C16B C15B 108.7(15) . . ? O6B C16B H16C 110.0 . . ? C15B C16B H16C 110.0 . . ? O6B C16B H16D 110.0 . . ? C15B C16B H16D 110.0 . . ? H16C C16B H16D 108.3 . . ? O6A C17A C18A 109.1(6) . . ? O6A C17A H17A 109.9 . . ? C18A C17A H17A 109.9 . . ? O6A C17A H17B 109.9 . . ? C18A C17A H17B 109.9 . . ? H17A C17A H17B 108.3 . . ? O6B C17B C18B 105.6(17) . . ? O6B C17B H17C 110.6 . . ? C18B C17B H17C 110.6 . . ? O6B C17B H17D 110.6 . . ? C18B C17B H17D 110.6 . . ? H17C C17B H17D 108.7 . . ? C17A C18A N2A 115.5(6) . . ? C17A C18A H18A 108.4 . . ? N2A C18A H18A 108.4 . . ? C17A C18A H18B 108.4 . . ? N2A C18A H18B 108.4 . . ? H18A C18A H18B 107.5 . . ? N2B C18B C17B 113.3(19) . . ? N2B C18B H18C 108.9 . . ? C17B C18B H18C 108.9 . . ? N2B C18B H18D 108.9 . . ? C17B C18B H18D 108.9 . . ? H18C C18B H18D 107.7 . . ? O7 C19 H19A 109.5 . . ? O7 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? O7 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O8 C20 H20A 109.5 . . ? O8 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? O8 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Sr1 O8 2.617(2) . ? Sr1 O7 2.630(3) . ? Sr1 O5B 2.680(13) . ? Sr1 O1B 2.686(15) . ? Sr1 O2A 2.699(4) . ? Sr1 O2B 2.712(15) . ? Sr1 O6B 2.719(13) . ? Sr1 O6A 2.724(4) . ? Sr1 O4B 2.728(19) . ? Sr1 O1A 2.730(4) . ? Sr1 O4A 2.732(6) . ? Sr1 O3B 2.73(3) . ? Br1 Mn1 2.4799(10) . ? Br2 Mn1 2.4963(8) . ? Br3 Mn1 2.4482(17) . ? Br4 Mn1 2.3937(19) . ? O11 Mn1 2.407(18) . ? O11 H11 0.8200 . ? O12 Mn1 2.42(2) . ? O12 H12 0.8200 . ? O13 Mn1 2.40(2) . ? O13 H13 0.8200 . ? O14 Mn1 2.453(12) . ? O14 H14 0.8200 . ? O1A C3A 1.414(7) . ? O1A C2A 1.428(7) . ? O1B C3B 1.425(14) . ? O1B C2B 1.435(16) . ? O2A C5A 1.419(7) . ? O2A C4A 1.435(7) . ? O2B C4B 1.428(17) . ? O2B C5B 1.430(14) . ? O3A C8A 1.411(10) . ? O3A C9A 1.442(10) . ? O3B C8B 1.423(19) . ? O3B C9B 1.424(18) . ? O4A C11A 1.422(8) . ? O4A C10A 1.444(8) . ? O4B C11B 1.417(17) . ? O4B C10B 1.434(17) . ? O5A C15A 1.427(7) . ? O5A C14A 1.434(7) . ? O5B C14B 1.438(15) . ? O5B C15B 1.448(16) . ? O6A C17A 1.423(7) . ? O6A C16A 1.425(7) . ? O6B C17B 1.424(18) . ? O6B C16B 1.435(15) . ? O7 C19 1.397(4) . ? O7 H7 0.9300 . ? O8 C20 1.418(5) . ? O8 H8 0.9300 . ? N1A C1A 1.469(8) . ? N1A C12A 1.469(7) . ? N1A C13A 1.479(7) . ? N1B C1B 1.457(16) . ? N1B C12B 1.482(16) . ? N1B C13B 1.483(15) . ? N2A C7A 1.461(9) . ? N2A C6A 1.463(8) . ? N2A C18A 1.510(8) . ? N2B C7B 1.453(17) . ? N2B C6B 1.469(17) . ? N2B C18B 1.515(16) . ? C1A C2A 1.497(8) . ? C1A H1AA 0.9700 . ? C1A H1AB 0.9700 . ? C1B C2B 1.514(16) . ? C1B H1BA 0.9700 . ? C1B H1BB 0.9700 . ? C2A H2AA 0.9700 . ? C2A H2AB 0.9700 . ? C2B H2BA 0.9700 . ? C2B H2BB 0.9700 . ? C3A C4A 1.477(8) . ? C3A H3AA 0.9700 . ? C3A H3AB 0.9700 . ? C3B C4B 1.519(16) . ? C3B H3BA 0.9700 . ? C3B H3BB 0.9700 . ? C4A H4AA 0.9700 . ? C4A H4AB 0.9700 . ? C4B H4BA 0.9700 . ? C4B H4BB 0.9700 . ? C5A C6A 1.486(9) . ? C5A H5AA 0.9700 . ? C5A H5AB 0.9700 . ? C5B C6B 1.513(17) . ? C5B H5BA 0.9700 . ? C5B H5BB 0.9700 . ? C6A H6AA 0.9700 . ? C6A H6AB 0.9700 . ? C6B H6BA 0.9700 . ? C6B H6BB 0.9700 . ? C7A C8A 1.469(11) . ? C7A H7AA 0.9700 . ? C7A H7AB 0.9700 . ? C7B C8B 1.490(19) . ? C7B H7BA 0.9700 . ? C7B H7BB 0.9700 . ? C8A H8AA 0.9700 . ? C8A H8AB 0.9700 . ? C8B H8BA 0.9700 . ? C8B H8BB 0.9700 . ? C9A C10A 1.476(11) . ? C9A H9AA 0.9700 . ? C9A H9AB 0.9700 . ? C9B C10B 1.517(18) . ? C9B H9BA 0.9700 . ? C9B H9BB 0.9700 . ? C10A H10A 0.9700 . ? C10A H10B 0.9700 . ? C10B H10C 0.9700 . ? C10B H10D 0.9700 . ? C11A C12A 1.512(9) . ? C11A H11A 0.9700 . ? C11A H11B 0.9700 . ? C11B C12B 1.502(17) . ? C11B H11C 0.9700 . ? C11B H11D 0.9700 . ? C12A H12A 0.9700 . ? C12A H12B 0.9700 . ? C12B H12C 0.9700 . ? C12B H12D 0.9700 . ? C13A C14A 1.495(8) . ? C13A H13A 0.9700 . ? C13A H13B 0.9700 . ? C13B C14B 1.512(17) . ? C13B H13C 0.9700 . ? C13B H13D 0.9700 . ? C14A H14A 0.9700 . ? C14A H14B 0.9700 . ? C14B H14C 0.9700 . ? C14B H14D 0.9700 . ? C15A C16A 1.488(9) . ? C15A H15A 0.9700 . ? C15A H15B 0.9700 . ? C15B C16B 1.492(17) . ? C15B H15C 0.9700 . ? C15B H15D 0.9700 . ? C16A H16A 0.9700 . ? C16A H16B 0.9700 . ? C16B H16C 0.9700 . ? C16B H16D 0.9700 . ? C17A C18A 1.484(10) . ? C17A H17A 0.9700 . ? C17A H17B 0.9700 . ? C17B C18B 1.515(18) . ? C17B H17C 0.9700 . ? C17B H17D 0.9700 . ? C18A H18A 0.9700 . ? C18A H18B 0.9700 . ? C18B H18C 0.9700 . ? C18B H18D 0.9700 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? 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 C12A N1A C1A C2A -63.4(7) . . . . ? C13A N1A C1A C2A 172.6(5) . . . . ? Sr1 N1A C1A C2A 49.7(6) . . . . ? C12B N1B C1B C2B -66(2) . . . . ? C13B N1B C1B C2B 173.9(16) . . . . ? Sr1 N1B C1B C2B 51.2(19) . . . . ? C3A O1A C2A C1A -174.4(5) . . . . ? Sr1 O1A C2A C1A 31.4(7) . . . . ? N1A C1A C2A O1A -53.7(7) . . . . ? C3B O1B C2B C1B -178.0(17) . . . . ? Sr1 O1B C2B C1B 29(2) . . . . ? N1B C1B C2B O1B -52(2) . . . . ? C2A O1A C3A C4A 163.9(5) . . . . ? Sr1 O1A C3A C4A -40.4(7) . . . . ? C2B O1B C3B C4B 160.1(17) . . . . ? Sr1 O1B C3B C4B -46.4(19) . . . . ? C5A O2A C4A C3A 174.1(5) . . . . ? Sr1 O2A C4A C3A -48.3(6) . . . . ? O1A C3A C4A O2A 56.2(7) . . . . ? C5B O2B C4B C3B 163.1(18) . . . . ? Sr1 O2B C4B C3B -50(2) . . . . ? O1B C3B C4B O2B 59(2) . . . . ? C4A O2A C5A C6A -173.2(6) . . . . ? Sr1 O2A C5A C6A 49.0(7) . . . . ? C4B O2B C5B C6B -173.3(18) . . . . ? Sr1 O2B C5B C6B 42(2) . . . . ? C7A N2A C6A C5A 163.7(6) . . . . ? C18A N2A C6A C5A -74.6(7) . . . . ? Sr1 N2A C6A C5A 41.5(6) . . . . ? O2A C5A C6A N2A -61.8(8) . . . . ? C7B N2B C6B C5B 170.5(18) . . . . ? C18B N2B C6B C5B -71.7(19) . . . . ? Sr1 N2B C6B C5B 45.1(18) . . . . ? O2B C5B C6B N2B -57(2) . . . . ? C6A N2A C7A C8A -158.7(8) . . . . ? C18A N2A C7A C8A 82.3(9) . . . . ? Sr1 N2A C7A C8A -38.8(10) . . . . ? C6B N2B C7B C8B -152(3) . . . . ? C18B N2B C7B C8B 91(3) . . . . ? Sr1 N2B C7B C8B -30(3) . . . . ? C9A O3A C8A C7A -178.9(9) . . . . ? Sr1 O3A C8A C7A -44.3(10) . . . . ? N2A C7A C8A O3A 55.6(12) . . . . ? C9B O3B C8B C7B -171(3) . . . . ? Sr1 O3B C8B C7B -42(4) . . . . ? N2B C7B C8B O3B 47(5) . . . . ? C8A O3A C9A C10A -159.8(9) . . . . ? Sr1 O3A C9A C10A 62.5(9) . . . . ? C8B O3B C9B C10B -149(3) . . . . ? Sr1 O3B C9B C10B 75(3) . . . . ? C11A O4A C10A C9A -172.2(7) . . . . ? Sr1 O4A C10A C9A 14.5(10) . . . . ? O3A C9A C10A O4A -49.5(11) . . . . ? C11B O4B C10B C9B -161(2) . . . . ? Sr1 O4B C10B C9B 22(3) . . . . ? O3B C9B C10B O4B -62(3) . . . . ? C10A O4A C11A C12A -179.1(6) . . . . ? Sr1 O4A C11A C12A -5.9(8) . . . . ? C10B O4B C11B C12B -177(2) . . . . ? Sr1 O4B C11B C12B 0(2) . . . . ? C1A N1A C12A C11A -177.0(5) . . . . ? C13A N1A C12A C11A -55.2(7) . . . . ? Sr1 N1A C12A C11A 65.4(5) . . . . ? O4A C11A C12A N1A -42.8(7) . . . . ? C1B N1B C12B C11B -176.9(15) . . . . ? C13B N1B C12B C11B -58(2) . . . . ? Sr1 N1B C12B C11B 62.3(17) . . . . ? O4B C11B C12B N1B -42(2) . . . . ? C1A N1A C13A C14A -80.1(7) . . . . ? C12A N1A C13A C14A 157.9(6) . . . . ? Sr1 N1A C13A C14A 42.2(6) . . . . ? C1B N1B C13B C14B -82.1(19) . . . . ? C12B N1B C13B C14B 158.8(16) . . . . ? Sr1 N1B C13B C14B 41.1(18) . . . . ? C15A O5A C14A C13A -173.1(5) . . . . ? Sr1 O5A C14A C13A 52.4(6) . . . . ? N1A C13A C14A O5A -64.1(7) . . . . ? C15B O5B C14B C13B -169.1(16) . . . . ? Sr1 O5B C14B C13B 58.6(18) . . . . ? N1B C13B C14B O5B -68(2) . . . . ? C14A O5A C15A C16A 177.9(5) . . . . ? Sr1 O5A C15A C16A -48.5(6) . . . . ? C14B O5B C15B C16B -175.9(17) . . . . ? Sr1 O5B C15B C16B -48(2) . . . . ? C17A O6A C16A C15A 158.2(6) . . . . ? Sr1 O6A C16A C15A -40.3(6) . . . . ? O5A C15A C16A O6A 56.1(6) . . . . ? C17B O6B C16B C15B 156.8(19) . . . . ? Sr1 O6B C16B C15B -38.8(18) . . . . ? O5B C15B C16B O6B 54(2) . . . . ? C16A O6A C17A C18A -176.2(6) . . . . ? Sr1 O6A C17A C18A 22.9(8) . . . . ? C16B O6B C17B C18B -175.3(17) . . . . ? Sr1 O6B C17B C18B 22(3) . . . . ? O6A C17A C18A N2A -51.9(9) . . . . ? C7A N2A C18A C17A -71.4(9) . . . . ? C6A N2A C18A C17A 170.3(6) . . . . ? Sr1 N2A C18A C17A 52.8(7) . . . . ? C7B N2B C18B C17B -68(2) . . . . ? C6B N2B C18B C17B 178.9(17) . . . . ? Sr1 N2B C18B C17B 58.9(17) . . . . ? O6B C17B C18B N2B -54(3) . . . . ?