#------------------------------------------------------------------------------ #$Date: 2019-10-12 03:58:44 +0300 (Sat, 12 Oct 2019) $ #$Revision: 219307 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/13/7701357.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_7701357 loop_ _publ_author_name 'Artem'ev, Alexander' 'Davydova, Maria' 'Berezin, Alexey S.' 'Brel, Valery K.' 'Morgalyuk, Vasilii' 'Bagryanskaya, Irina Yu.' 'Samsonenko, Denis G.' _publ_section_title ; Luminescence of Mn2+ ion in non-Oh and Td coordination environments: the missing case of square-pyramid ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/C9DT03283E _journal_year 2019 _chemical_absolute_configuration unk _chemical_formula_sum 'C56 H57 Cl I Mn N3 O4 P4' _chemical_formula_weight 1177.21 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2019-06-07 deposited with the CCDC. 2019-10-11 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 109.443(6) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 11.2811(7) _cell_length_b 17.8990(9) _cell_length_c 14.2259(8) _cell_measurement_reflns_used 7455 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 28.70 _cell_measurement_theta_min 3.80 _cell_volume 2708.7(3) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'ShelXle (H\"ubschle, 2011)' _computing_publication_material 'CIFTAB-2014 (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL-2017 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2014 (Sheldrick, 2015)' _diffrn_ambient_temperature 130(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.6168 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.824 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'New Xcalibur, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0160 _diffrn_reflns_av_unetI/netI 0.0335 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.824 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 13160 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.823 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 28.941 _diffrn_reflns_theta_min 3.619 _diffrn_source 'sealed X-ray tube' _exptl_absorpt_coefficient_mu 1.029 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.98798 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.443 _exptl_crystal_description block _exptl_crystal_F_000 1202 _exptl_crystal_preparation Luminescent _exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: acetonitrile' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.07 _refine_diff_density_max 0.530 _refine_diff_density_min -0.558 _refine_diff_density_rms 0.060 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.462(11) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 637 _refine_ls_number_reflns 9477 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.036 _refine_ls_R_factor_all 0.0293 _refine_ls_R_factor_gt 0.0269 _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^)+(0.0348P)^2^+0.3900P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0622 _refine_ls_wR_factor_ref 0.0642 _reflns_Friedel_coverage 0.939 _reflns_Friedel_fraction_full 0.993 _reflns_Friedel_fraction_max 0.823 _reflns_number_gt 9090 _reflns_number_total 9477 _reflns_threshold_expression >2\s(I) _cod_data_source_file c9dt03283e2.cif _cod_data_source_block an-26 _cod_database_code 7701357 _shelx_shelxl_version_number 2017/1 _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. ; _shelx_estimated_absorpt_t_min 0.684 _shelx_estimated_absorpt_t_max 0.931 _shelx_res_file ; TITL an-26 in P2(1); 130L; Xcalibur an-26.res created by SHELXL-2017/1 at 14:44:29 on 09-Apr-2018 CELL 0.71073 11.2811 17.8990 14.2259 90.000 109.443 90.000 ZERR 2.000 0.0007 0.0009 0.0008 0.000 0.006 0.000 LATT -1 SYMM -X, 1/2+Y, -Z SFAC C H N O P CL MN I UNIT 112 114 6 8 8 2 2 2 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -143 L.S. 6 BOND $H FMAP 2 PLAN 5 ACTA 51 SIZE 0.40 0.12 0.07 TWIN WGHT 0.034800 0.390000 BASF 0.46150 FVAR 2.45643 MN1 7 0.559813 0.578166 0.300972 11.00000 0.01682 0.01331 = 0.01240 0.00100 0.00223 -0.00078 CL1 6 0.566244 0.708444 0.285265 11.00000 0.03908 0.01469 = 0.01958 0.00168 0.00745 -0.00103 O11 4 0.741306 0.530022 0.357182 11.00000 0.02367 0.03491 = 0.01562 -0.00058 0.00460 0.01138 O12 4 0.565458 0.571896 0.455522 11.00000 0.01641 0.02101 = 0.01533 0.00215 0.00406 0.00088 P11 5 0.846066 0.511875 0.451161 11.00000 0.01705 0.01695 = 0.01544 -0.00028 0.00604 0.00207 P12 5 0.651293 0.536230 0.548630 11.00000 0.01493 0.01602 = 0.01220 0.00054 0.00417 -0.00049 C101 1 0.993770 0.549715 0.451347 11.00000 0.02879 0.01349 = 0.03490 -0.00167 0.01956 0.00001 C102 1 0.997108 0.578699 0.361860 11.00000 0.04813 0.02638 = 0.03802 -0.00743 0.02822 -0.00510 AFIX 43 H102 2 0.922870 0.581117 0.305269 11.00000 -1.20000 AFIX 0 C103 1 1.111571 0.604252 0.356485 11.00000 0.07919 0.03800 = 0.06581 -0.01690 0.06021 -0.01739 AFIX 43 H103 2 1.114901 0.625768 0.296369 11.00000 -1.20000 AFIX 0 C104 1 1.218484 0.598546 0.436826 11.00000 0.04604 0.04265 = 0.08470 -0.02947 0.04739 -0.02255 AFIX 43 H104 2 1.296355 0.614400 0.431479 11.00000 -1.20000 AFIX 0 C105 1 1.214924 0.569997 0.525876 11.00000 0.02433 0.03588 = 0.07717 -0.01666 0.01836 -0.00625 AFIX 43 H105 2 1.290037 0.566505 0.581556 11.00000 -1.20000 AFIX 0 C106 1 1.102560 0.546545 0.534142 11.00000 0.02261 0.02527 = 0.04841 -0.00291 0.01224 0.00084 AFIX 43 H106 2 1.099368 0.528325 0.595975 11.00000 -1.20000 AFIX 0 C107 1 0.866504 0.412178 0.464243 11.00000 0.01654 0.01843 = 0.01940 -0.00383 0.00939 -0.00205 C108 1 0.963282 0.380389 0.540725 11.00000 0.02950 0.02178 = 0.02430 -0.00268 0.00875 0.00347 AFIX 43 H108 2 1.019006 0.411334 0.590180 11.00000 -1.20000 AFIX 0 C109 1 0.979357 0.303941 0.545601 11.00000 0.04293 0.02683 = 0.03279 0.00602 0.01274 0.01070 AFIX 43 H109 2 1.046452 0.282338 0.598003 11.00000 -1.20000 AFIX 0 C110 1 0.898386 0.259116 0.474723 11.00000 0.04801 0.01548 = 0.05121 0.00282 0.03118 0.00068 AFIX 43 H110 2 0.910386 0.206522 0.477589 11.00000 -1.20000 AFIX 0 C111 1 0.800348 0.289803 0.399861 11.00000 0.04163 0.02911 = 0.04291 -0.01695 0.02389 -0.01484 AFIX 43 H111 2 0.743356 0.258291 0.352086 11.00000 -1.20000 AFIX 0 C112 1 0.783884 0.366278 0.393439 11.00000 0.01995 0.03094 = 0.02678 -0.00642 0.00555 -0.00222 AFIX 43 H112 2 0.716437 0.387446 0.340902 11.00000 -1.20000 AFIX 0 C113 1 0.630562 0.576599 0.657636 11.00000 0.02395 0.01361 = 0.01767 -0.00205 0.00993 -0.00251 C114 1 0.699465 0.553092 0.752843 11.00000 0.03778 0.02528 = 0.01981 0.00205 0.01050 0.00672 AFIX 43 H114 2 0.758444 0.513574 0.761910 11.00000 -1.20000 AFIX 0 C115 1 0.682519 0.587227 0.835306 11.00000 0.04925 0.02647 = 0.02041 -0.00237 0.01523 -0.00590 AFIX 43 H115 2 0.730476 0.571383 0.900653 11.00000 -1.20000 AFIX 0 C116 1 0.596795 0.643580 0.822175 11.00000 0.04660 0.03062 = 0.03753 -0.01547 0.02727 -0.01048 AFIX 43 H116 2 0.584974 0.666765 0.878472 11.00000 -1.20000 AFIX 0 C117 1 0.527515 0.666841 0.727562 11.00000 0.03295 0.03380 = 0.04810 -0.01109 0.01730 0.00795 AFIX 43 H117 2 0.467516 0.705725 0.719012 11.00000 -1.20000 AFIX 0 C118 1 0.544418 0.634147 0.644831 11.00000 0.02361 0.02354 = 0.02966 0.00085 0.00757 0.00205 AFIX 43 H118 2 0.497361 0.651004 0.579764 11.00000 -1.20000 AFIX 0 C119 1 0.622184 0.437395 0.549025 11.00000 0.02031 0.01655 = 0.01797 -0.00163 0.00947 -0.00230 C120 1 0.701776 0.387571 0.616437 11.00000 0.02654 0.02279 = 0.01700 0.00173 0.00785 -0.00260 AFIX 43 H120 2 0.777750 0.404760 0.664135 11.00000 -1.20000 AFIX 0 C121 1 0.669232 0.313571 0.613139 11.00000 0.04463 0.01902 = 0.02189 0.00402 0.01310 -0.00119 AFIX 43 H121 2 0.724023 0.279109 0.657614 11.00000 -1.20000 AFIX 0 C122 1 0.557259 0.288831 0.545539 11.00000 0.04909 0.01886 = 0.03483 -0.00469 0.02039 -0.01300 AFIX 43 H122 2 0.533839 0.237874 0.545844 11.00000 -1.20000 AFIX 0 C123 1 0.479578 0.337247 0.477951 11.00000 0.03233 0.03322 = 0.03714 -0.00432 0.00443 -0.01592 AFIX 43 H123 2 0.403719 0.319640 0.430523 11.00000 -1.20000 AFIX 0 C124 1 0.512195 0.411705 0.479197 11.00000 0.02413 0.02762 = 0.03207 -0.00068 0.00381 -0.00341 AFIX 43 H124 2 0.459116 0.445326 0.432101 11.00000 -1.20000 AFIX 0 C125 1 0.820326 0.548582 0.564401 11.00000 0.01460 0.01518 = 0.01222 -0.00189 0.00257 -0.00002 AFIX 13 H125 2 0.869481 0.516436 0.621584 11.00000 -1.20000 AFIX 0 N1 3 0.869610 0.624369 0.585302 11.00000 0.02011 0.01511 = 0.01770 -0.00300 0.00263 -0.00344 C126 1 0.796576 0.683193 0.521498 11.00000 0.02689 0.01605 = 0.02912 -0.00064 0.00510 -0.00365 AFIX 37 H12A 2 0.845900 0.729426 0.533270 11.00000 -1.50000 H12B 2 0.718992 0.691425 0.536691 11.00000 -1.50000 H12C 2 0.775604 0.668384 0.451522 11.00000 -1.50000 AFIX 0 C127 1 0.917368 0.646409 0.689864 11.00000 0.03332 0.02354 = 0.02292 -0.00492 -0.00028 -0.00304 AFIX 37 H12D 2 0.975109 0.688683 0.697886 11.00000 -1.50000 H12E 2 0.962093 0.604278 0.730255 11.00000 -1.50000 H12F 2 0.847007 0.661082 0.711746 11.00000 -1.50000 AFIX 0 O21 4 0.551033 0.540446 0.153892 11.00000 0.01734 0.02442 = 0.01760 -0.00227 0.00694 -0.00365 O22 4 0.371137 0.540743 0.261504 11.00000 0.01648 0.02145 = 0.01689 -0.00122 0.00564 -0.00234 P21 5 0.450570 0.523466 0.056580 11.00000 0.01737 0.01655 = 0.01285 -0.00052 0.00518 0.00027 P22 5 0.263916 0.522771 0.167829 11.00000 0.01475 0.01692 = 0.01392 -0.00038 0.00447 -0.00020 C201 1 0.503152 0.463607 -0.023095 11.00000 0.02439 0.01726 = 0.01790 -0.00060 0.00965 0.00303 C202 1 0.417266 0.429401 -0.106229 11.00000 0.03045 0.03206 = 0.02520 -0.00697 0.00979 0.00335 AFIX 43 H202 2 0.329600 0.433991 -0.118018 11.00000 -1.20000 AFIX 0 C203 1 0.459339 0.389226 -0.170809 11.00000 0.04572 0.03357 = 0.02647 -0.01133 0.01453 -0.00114 AFIX 43 H203 2 0.400836 0.366517 -0.227838 11.00000 -1.20000 AFIX 0 C204 1 0.586625 0.381746 -0.153033 11.00000 0.05091 0.02721 = 0.03632 -0.00278 0.02801 0.00478 AFIX 43 H204 2 0.615461 0.353950 -0.198066 11.00000 -1.20000 AFIX 0 C205 1 0.671881 0.414163 -0.070779 11.00000 0.03030 0.02860 = 0.04117 0.00042 0.02290 0.00515 AFIX 43 H205 2 0.759346 0.408282 -0.058966 11.00000 -1.20000 AFIX 0 C206 1 0.631173 0.455688 -0.004355 11.00000 0.02454 0.02199 = 0.02872 0.00189 0.01265 0.00236 AFIX 43 H206 2 0.690108 0.478128 0.052677 11.00000 -1.20000 AFIX 0 C207 1 0.392885 0.607415 -0.014159 11.00000 0.01944 0.02048 = 0.01982 0.00381 0.01134 0.00360 C208 1 0.450035 0.674677 0.025179 11.00000 0.04423 0.02074 = 0.01808 0.00057 0.01621 0.00309 AFIX 43 H208 2 0.513727 0.676015 0.088771 11.00000 -1.20000 AFIX 0 C209 1 0.412844 0.739484 -0.029551 11.00000 0.06296 0.01824 = 0.03914 -0.00064 0.03323 0.00454 AFIX 43 H209 2 0.451987 0.785482 -0.003305 11.00000 -1.20000 AFIX 0 C210 1 0.319928 0.738479 -0.121553 11.00000 0.03301 0.03226 = 0.04927 0.01946 0.02196 0.01270 AFIX 43 H210 2 0.294450 0.783522 -0.158022 11.00000 -1.20000 AFIX 0 C211 1 0.263864 0.671172 -0.160522 11.00000 0.02245 0.05474 = 0.05156 0.02933 -0.00250 -0.00221 AFIX 43 H211 2 0.200500 0.670081 -0.224287 11.00000 -1.20000 AFIX 0 C212 1 0.299634 0.605858 -0.107186 11.00000 0.02214 0.03454 = 0.04491 0.01338 -0.00014 -0.00768 AFIX 43 H212 2 0.260657 0.559933 -0.133942 11.00000 -1.20000 AFIX 0 C213 1 0.154763 0.461666 0.197504 11.00000 0.01993 0.01838 = 0.02738 -0.00048 0.01174 -0.00117 C214 1 0.042576 0.438480 0.127214 11.00000 0.03164 0.05339 = 0.02666 0.00343 0.00770 -0.01665 AFIX 43 H214 2 0.019232 0.456012 0.060487 11.00000 -1.20000 AFIX 0 C215 1 -0.034845 0.389708 0.155080 11.00000 0.03046 0.05672 = 0.05117 -0.00373 0.01179 -0.01947 AFIX 43 H215 2 -0.111489 0.373636 0.107174 11.00000 -1.20000 AFIX 0 C216 1 -0.001651 0.364271 0.251758 11.00000 0.03281 0.02676 = 0.05737 0.00694 0.02686 -0.00342 AFIX 43 H216 2 -0.054714 0.330074 0.269904 11.00000 -1.20000 AFIX 0 C217 1 0.108141 0.388201 0.322238 11.00000 0.03887 0.03410 = 0.03759 0.01708 0.01916 0.00728 AFIX 43 H217 2 0.129919 0.371643 0.389307 11.00000 -1.20000 AFIX 0 C218 1 0.186249 0.436361 0.294788 11.00000 0.02498 0.02724 = 0.02673 0.00378 0.00920 0.00142 AFIX 43 H218 2 0.262563 0.452381 0.343158 11.00000 -1.20000 AFIX 0 C219 1 0.183152 0.606374 0.109948 11.00000 0.01522 0.02117 = 0.01792 0.00048 0.00740 0.00246 C220 1 0.085235 0.604701 0.018462 11.00000 0.03123 0.02832 = 0.02768 -0.00650 -0.00137 0.00594 AFIX 43 H220 2 0.061824 0.558936 -0.016656 11.00000 -1.20000 AFIX 0 C221 1 0.022574 0.670204 -0.020646 11.00000 0.04029 0.03934 = 0.02821 0.00382 -0.00301 0.01465 AFIX 43 H221 2 -0.043044 0.669592 -0.083258 11.00000 -1.20000 AFIX 0 C222 1 0.055541 0.736112 0.031340 11.00000 0.03392 0.02678 = 0.03831 0.00985 0.01366 0.01433 AFIX 43 H222 2 0.010735 0.780623 0.005352 11.00000 -1.20000 AFIX 0 C223 1 0.152644 0.738029 0.120433 11.00000 0.02976 0.01841 = 0.03718 0.00328 0.01222 -0.00045 AFIX 43 H223 2 0.175098 0.783879 0.155508 11.00000 -1.20000 AFIX 0 C224 1 0.218153 0.673273 0.159486 11.00000 0.01694 0.02416 = 0.02524 0.00240 0.00344 0.00011 AFIX 43 H224 2 0.286927 0.675021 0.220182 11.00000 -1.20000 AFIX 0 C225 1 0.318635 0.472533 0.075741 11.00000 0.01637 0.01592 = 0.01432 0.00016 0.00332 0.00117 AFIX 13 H225 2 0.247787 0.472374 0.010838 11.00000 -1.20000 AFIX 0 N2 3 0.356981 0.395287 0.100394 11.00000 0.02258 0.01368 = 0.02048 0.00179 0.00224 -0.00017 C226 1 0.262974 0.337316 0.067284 11.00000 0.04001 0.01869 = 0.03453 0.00241 -0.00600 -0.00540 AFIX 37 H22A 2 0.302573 0.291239 0.055203 11.00000 -1.50000 H22B 2 0.198068 0.353100 0.005479 11.00000 -1.50000 H22C 2 0.224565 0.328318 0.118729 11.00000 -1.50000 AFIX 0 C227 1 0.448752 0.379199 0.197190 11.00000 0.02553 0.01894 = 0.02968 0.00436 0.00160 0.00385 AFIX 37 H22D 2 0.488904 0.331026 0.194738 11.00000 -1.50000 H22E 2 0.406703 0.377083 0.247327 11.00000 -1.50000 H22F 2 0.512684 0.418614 0.214938 11.00000 -1.50000 AFIX 0 I1 8 1.029899 0.439050 0.819734 11.00000 0.02722 0.02512 = 0.02395 -0.00401 -0.00498 0.00457 N1A 3 -0.188868 0.612304 0.088477 11.00000 0.10724 0.08997 = 0.04721 -0.02181 0.03828 -0.05450 C1A 1 -0.189113 0.667179 0.127802 11.00000 0.05927 0.06416 = 0.02688 -0.00281 0.01655 -0.03293 C2A 1 -0.184884 0.735613 0.181073 11.00000 0.09486 0.05516 = 0.06913 -0.00182 0.04466 -0.02369 AFIX 137 H2A1 2 -0.214845 0.726720 0.237340 11.00000 -1.50000 H2A2 2 -0.238707 0.772836 0.136331 11.00000 -1.50000 H2A3 2 -0.098207 0.754091 0.205985 11.00000 -1.50000 AFIX 0 HKLF 4 REM an-26 in P2(1); 130L; Xcalibur REM R1 = 0.0269 for 9090 Fo > 4sig(Fo) and 0.0293 for all 9477 data REM 637 parameters refined using 1 restraints END WGHT 0.0348 0.3900 REM Highest difference peak 0.530, deepest hole -0.558, 1-sigma level 0.060 Q1 1 1.0190 0.4387 0.8879 11.00000 0.05 0.53 Q2 1 1.0393 0.4376 0.7551 11.00000 0.05 0.52 Q3 1 1.0175 0.4960 0.8258 11.00000 0.05 0.48 Q4 1 1.0658 0.4841 0.7997 11.00000 0.05 0.46 Q5 1 0.4985 0.6019 0.3204 11.00000 0.05 0.42 ; _shelx_res_checksum 86780 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' 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 Mn1 Mn 0.55981(5) 0.57817(3) 0.30097(4) 0.01484(11) Uani 1 1 d . . Cl1 Cl 0.56624(9) 0.70844(5) 0.28526(7) 0.0250(2) Uani 1 1 d . . O11 O 0.7413(2) 0.53002(17) 0.35718(19) 0.0252(6) Uani 1 1 d . . O12 O 0.5655(2) 0.57190(14) 0.45552(18) 0.0179(5) Uani 1 1 d . . P11 P 0.84607(9) 0.51187(5) 0.45116(7) 0.01632(19) Uani 1 1 d . . P12 P 0.65129(8) 0.53623(5) 0.54863(6) 0.01447(18) Uani 1 1 d . . C101 C 0.9938(4) 0.5497(2) 0.4513(3) 0.0235(8) Uani 1 1 d . . C102 C 0.9971(4) 0.5787(3) 0.3619(3) 0.0340(10) Uani 1 1 d . . H102 H 0.922870 0.581117 0.305269 0.041 Uiso 1 1 calc R U C103 C 1.1116(6) 0.6043(3) 0.3565(5) 0.0520(16) Uani 1 1 d . . H103 H 1.114901 0.625768 0.296369 0.062 Uiso 1 1 calc R U C104 C 1.2185(5) 0.5985(3) 0.4368(5) 0.0514(16) Uani 1 1 d . . H104 H 1.296355 0.614400 0.431479 0.062 Uiso 1 1 calc R U C105 C 1.2149(4) 0.5700(3) 0.5259(4) 0.0454(13) Uani 1 1 d . . H105 H 1.290037 0.566505 0.581556 0.055 Uiso 1 1 calc R U C106 C 1.1026(4) 0.5465(2) 0.5341(4) 0.0320(10) Uani 1 1 d . . H106 H 1.099368 0.528325 0.595975 0.038 Uiso 1 1 calc R U C107 C 0.8665(3) 0.4122(2) 0.4642(3) 0.0173(7) Uani 1 1 d . . C108 C 0.9633(4) 0.3804(2) 0.5407(3) 0.0252(9) Uani 1 1 d . . H108 H 1.019006 0.411334 0.590180 0.030 Uiso 1 1 calc R U C109 C 0.9794(4) 0.3039(2) 0.5456(3) 0.0341(10) Uani 1 1 d . . H109 H 1.046452 0.282338 0.598003 0.041 Uiso 1 1 calc R U C110 C 0.8984(4) 0.2591(2) 0.4747(4) 0.0346(11) Uani 1 1 d . . H110 H 0.910386 0.206522 0.477589 0.041 Uiso 1 1 calc R U C111 C 0.8003(4) 0.2898(3) 0.3999(4) 0.0354(11) Uani 1 1 d . . H111 H 0.743356 0.258291 0.352086 0.043 Uiso 1 1 calc R U C112 C 0.7839(4) 0.3663(2) 0.3934(3) 0.0264(9) Uani 1 1 d . . H112 H 0.716437 0.387446 0.340902 0.032 Uiso 1 1 calc R U C113 C 0.6306(3) 0.5766(2) 0.6576(3) 0.0177(7) Uani 1 1 d . . C114 C 0.6995(4) 0.5531(2) 0.7528(3) 0.0274(9) Uani 1 1 d . . H114 H 0.758444 0.513574 0.761910 0.033 Uiso 1 1 calc R U C115 C 0.6825(4) 0.5872(2) 0.8353(3) 0.0311(10) Uani 1 1 d . . H115 H 0.730476 0.571383 0.900653 0.037 Uiso 1 1 calc R U C116 C 0.5968(4) 0.6436(3) 0.8222(3) 0.0349(10) Uani 1 1 d . . H116 H 0.584974 0.666765 0.878472 0.042 Uiso 1 1 calc R U C117 C 0.5275(4) 0.6668(3) 0.7276(4) 0.0373(11) Uani 1 1 d . . H117 H 0.467516 0.705725 0.719012 0.045 Uiso 1 1 calc R U C118 C 0.5444(4) 0.6341(2) 0.6448(3) 0.0259(9) Uani 1 1 d . . H118 H 0.497361 0.651004 0.579764 0.031 Uiso 1 1 calc R U C119 C 0.6222(3) 0.4374(2) 0.5490(2) 0.0175(6) Uani 1 1 d . . C120 C 0.7018(4) 0.3876(2) 0.6164(3) 0.0220(8) Uani 1 1 d . . H120 H 0.777750 0.404760 0.664135 0.026 Uiso 1 1 calc R U C121 C 0.6692(4) 0.3136(2) 0.6131(3) 0.0280(9) Uani 1 1 d . . H121 H 0.724023 0.279109 0.657614 0.034 Uiso 1 1 calc R U C122 C 0.5573(4) 0.2888(2) 0.5455(3) 0.0327(10) Uani 1 1 d . . H122 H 0.533839 0.237874 0.545844 0.039 Uiso 1 1 calc R U C123 C 0.4796(4) 0.3372(3) 0.4780(4) 0.0360(11) Uani 1 1 d . . H123 H 0.403719 0.319640 0.430523 0.043 Uiso 1 1 calc R U C124 C 0.5122(4) 0.4117(2) 0.4792(3) 0.0293(9) Uani 1 1 d . . H124 H 0.459116 0.445326 0.432101 0.035 Uiso 1 1 calc R U C125 C 0.8203(3) 0.54858(19) 0.5644(3) 0.0145(7) Uani 1 1 d . . H125 H 0.869481 0.516436 0.621584 0.017 Uiso 1 1 calc R U N1 N 0.8696(3) 0.62437(17) 0.5853(2) 0.0186(6) Uani 1 1 d . . C126 C 0.7966(4) 0.6832(2) 0.5215(3) 0.0251(8) Uani 1 1 d . . H12A H 0.845900 0.729426 0.533270 0.038 Uiso 1 1 calc R U H12B H 0.718992 0.691425 0.536691 0.038 Uiso 1 1 calc R U H12C H 0.775604 0.668384 0.451522 0.038 Uiso 1 1 calc R U C127 C 0.9174(4) 0.6464(3) 0.6899(3) 0.0290(9) Uani 1 1 d . . H12D H 0.975109 0.688683 0.697886 0.043 Uiso 1 1 calc R U H12E H 0.962093 0.604278 0.730255 0.043 Uiso 1 1 calc R U H12F H 0.847007 0.661082 0.711746 0.043 Uiso 1 1 calc R U O21 O 0.5510(2) 0.54045(15) 0.15389(18) 0.0195(5) Uani 1 1 d . . O22 O 0.3711(2) 0.54074(14) 0.26150(18) 0.0182(5) Uani 1 1 d . . P21 P 0.45057(8) 0.52347(5) 0.05658(6) 0.01555(18) Uani 1 1 d . . P22 P 0.26392(8) 0.52277(5) 0.16783(6) 0.01527(18) Uani 1 1 d . . C201 C 0.5032(3) 0.4636(2) -0.0231(3) 0.0192(8) Uani 1 1 d . . C202 C 0.4173(4) 0.4294(3) -0.1062(3) 0.0291(9) Uani 1 1 d . . H202 H 0.329600 0.433991 -0.118018 0.035 Uiso 1 1 calc R U C203 C 0.4593(5) 0.3892(3) -0.1708(3) 0.0346(10) Uani 1 1 d . . H203 H 0.400836 0.366517 -0.227838 0.042 Uiso 1 1 calc R U C204 C 0.5866(5) 0.3817(2) -0.1530(3) 0.0348(10) Uani 1 1 d . . H204 H 0.615461 0.353950 -0.198066 0.042 Uiso 1 1 calc R U C205 C 0.6719(4) 0.4142(2) -0.0708(3) 0.0306(10) Uani 1 1 d . . H205 H 0.759346 0.408282 -0.058966 0.037 Uiso 1 1 calc R U C206 C 0.6312(3) 0.4557(2) -0.0044(3) 0.0241(9) Uani 1 1 d . . H206 H 0.690108 0.478128 0.052677 0.029 Uiso 1 1 calc R U C207 C 0.3929(3) 0.6074(2) -0.0142(3) 0.0187(8) Uani 1 1 d . . C208 C 0.4500(4) 0.6747(2) 0.0252(3) 0.0262(9) Uani 1 1 d . . H208 H 0.513727 0.676015 0.088771 0.031 Uiso 1 1 calc R U C209 C 0.4128(5) 0.7395(2) -0.0296(3) 0.0361(11) Uani 1 1 d . . H209 H 0.451987 0.785482 -0.003305 0.043 Uiso 1 1 calc R U C210 C 0.3199(4) 0.7385(3) -0.1216(4) 0.0361(11) Uani 1 1 d . . H210 H 0.294450 0.783522 -0.158022 0.043 Uiso 1 1 calc R U C211 C 0.2639(4) 0.6712(3) -0.1605(4) 0.0466(13) Uani 1 1 d . . H211 H 0.200500 0.670081 -0.224287 0.056 Uiso 1 1 calc R U C212 C 0.2996(4) 0.6059(3) -0.1072(4) 0.0367(11) Uani 1 1 d . . H212 H 0.260657 0.559933 -0.133942 0.044 Uiso 1 1 calc R U C213 C 0.1548(3) 0.4617(2) 0.1975(3) 0.0209(8) Uani 1 1 d . . C214 C 0.0426(4) 0.4385(3) 0.1272(3) 0.0377(10) Uani 1 1 d . . H214 H 0.019232 0.456012 0.060487 0.045 Uiso 1 1 calc R U C215 C -0.0348(4) 0.3897(3) 0.1551(4) 0.0466(13) Uani 1 1 d . . H215 H -0.111489 0.373636 0.107174 0.056 Uiso 1 1 calc R U C216 C -0.0017(4) 0.3643(3) 0.2518(4) 0.0360(11) Uani 1 1 d . . H216 H -0.054714 0.330074 0.269904 0.043 Uiso 1 1 calc R U C217 C 0.1081(4) 0.3882(3) 0.3222(4) 0.0352(11) Uani 1 1 d . . H217 H 0.129919 0.371643 0.389307 0.042 Uiso 1 1 calc R U C218 C 0.1862(3) 0.4364(3) 0.2948(3) 0.0262(8) Uani 1 1 d . . H218 H 0.262563 0.452381 0.343158 0.031 Uiso 1 1 calc R U C219 C 0.1832(3) 0.6064(2) 0.1099(3) 0.0176(7) Uani 1 1 d . . C220 C 0.0852(4) 0.6047(3) 0.0185(3) 0.0319(10) Uani 1 1 d . . H220 H 0.061824 0.558936 -0.016656 0.038 Uiso 1 1 calc R U C221 C 0.0226(4) 0.6702(3) -0.0206(3) 0.0395(11) Uani 1 1 d . . H221 H -0.043044 0.669592 -0.083258 0.047 Uiso 1 1 calc R U C222 C 0.0555(4) 0.7361(3) 0.0313(3) 0.0326(10) Uani 1 1 d . . H222 H 0.010735 0.780623 0.005352 0.039 Uiso 1 1 calc R U C223 C 0.1526(4) 0.7380(2) 0.1204(3) 0.0282(9) Uani 1 1 d . . H223 H 0.175098 0.783879 0.155508 0.034 Uiso 1 1 calc R U C224 C 0.2182(3) 0.6733(2) 0.1595(3) 0.0230(8) Uani 1 1 d . . H224 H 0.286927 0.675021 0.220182 0.028 Uiso 1 1 calc R U C225 C 0.3186(3) 0.4725(2) 0.0757(3) 0.0160(7) Uani 1 1 d . . H225 H 0.247787 0.472374 0.010838 0.019 Uiso 1 1 calc R U N2 N 0.3570(3) 0.39529(18) 0.1004(2) 0.0201(7) Uani 1 1 d . . C226 C 0.2630(4) 0.3373(2) 0.0673(4) 0.0357(11) Uani 1 1 d . . H22A H 0.302573 0.291239 0.055203 0.054 Uiso 1 1 calc R U H22B H 0.198068 0.353100 0.005479 0.054 Uiso 1 1 calc R U H22C H 0.224565 0.328318 0.118729 0.054 Uiso 1 1 calc R U C227 C 0.4488(4) 0.3792(2) 0.1972(3) 0.0266(9) Uani 1 1 d . . H22D H 0.488904 0.331026 0.194738 0.040 Uiso 1 1 calc R U H22E H 0.406703 0.377083 0.247327 0.040 Uiso 1 1 calc R U H22F H 0.512684 0.418614 0.214938 0.040 Uiso 1 1 calc R U I1 I 1.02990(2) 0.43905(2) 0.81973(2) 0.02880(7) Uani 1 1 d . . N1A N -0.1889(6) 0.6123(4) 0.0885(4) 0.0783(19) Uani 1 1 d . . C1A C -0.1891(5) 0.6672(4) 0.1278(4) 0.0496(14) Uani 1 1 d . . C2A C -0.1849(7) 0.7356(4) 0.1811(5) 0.0687(18) Uani 1 1 d . . H2A1 H -0.214845 0.726720 0.237340 0.103 Uiso 1 1 calc R U H2A2 H -0.238707 0.772836 0.136331 0.103 Uiso 1 1 calc R U H2A3 H -0.098207 0.754091 0.205985 0.103 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 Mn1 0.0168(3) 0.0133(3) 0.0124(3) 0.0010(2) 0.0022(2) -0.0008(2) Cl1 0.0391(5) 0.0147(4) 0.0196(5) 0.0017(4) 0.0075(4) -0.0010(4) O11 0.0237(14) 0.0349(17) 0.0156(13) -0.0006(12) 0.0046(11) 0.0114(12) O12 0.0164(12) 0.0210(13) 0.0153(12) 0.0021(11) 0.0041(10) 0.0009(10) P11 0.0171(4) 0.0170(5) 0.0154(4) -0.0003(4) 0.0060(4) 0.0021(4) P12 0.0149(4) 0.0160(5) 0.0122(4) 0.0005(4) 0.0042(3) -0.0005(3) C101 0.029(2) 0.0135(18) 0.035(2) -0.0017(16) 0.0196(18) 0.0000(16) C102 0.048(3) 0.026(2) 0.038(3) -0.007(2) 0.028(2) -0.005(2) C103 0.079(4) 0.038(3) 0.066(4) -0.017(3) 0.060(4) -0.017(3) C104 0.046(3) 0.043(3) 0.085(4) -0.029(3) 0.047(3) -0.023(2) C105 0.024(2) 0.036(3) 0.077(4) -0.017(3) 0.018(2) -0.006(2) C106 0.023(2) 0.025(2) 0.048(3) -0.003(2) 0.0122(19) 0.0008(17) C107 0.0165(17) 0.0184(18) 0.0194(18) -0.0038(14) 0.0094(15) -0.0021(14) C108 0.029(2) 0.022(2) 0.024(2) -0.0027(17) 0.0088(17) 0.0035(16) C109 0.043(3) 0.027(2) 0.033(2) 0.006(2) 0.013(2) 0.011(2) C110 0.048(3) 0.015(2) 0.051(3) 0.003(2) 0.031(2) 0.0007(19) C111 0.042(3) 0.029(2) 0.043(3) -0.017(2) 0.024(2) -0.015(2) C112 0.020(2) 0.031(2) 0.027(2) -0.0064(18) 0.0056(17) -0.0022(17) C113 0.0239(18) 0.0136(17) 0.0177(18) -0.0021(15) 0.0099(15) -0.0025(15) C114 0.038(2) 0.025(2) 0.020(2) 0.0021(16) 0.0105(18) 0.0067(18) C115 0.049(3) 0.026(2) 0.020(2) -0.0024(18) 0.0152(19) -0.006(2) C116 0.047(3) 0.031(2) 0.038(3) -0.015(2) 0.027(2) -0.010(2) C117 0.033(2) 0.034(3) 0.048(3) -0.011(2) 0.017(2) 0.008(2) C118 0.0236(19) 0.024(2) 0.030(2) 0.0009(17) 0.0076(17) 0.0021(16) C119 0.0203(15) 0.0165(16) 0.0180(16) -0.0016(18) 0.0095(13) -0.0023(17) C120 0.0265(19) 0.023(2) 0.0170(18) 0.0017(16) 0.0079(16) -0.0026(16) C121 0.045(3) 0.019(2) 0.022(2) 0.0040(17) 0.0131(19) -0.0012(18) C122 0.049(3) 0.019(2) 0.035(2) -0.0047(18) 0.020(2) -0.0130(19) C123 0.032(2) 0.033(3) 0.037(3) -0.004(2) 0.004(2) -0.016(2) C124 0.024(2) 0.028(2) 0.032(2) -0.0007(18) 0.0038(17) -0.0034(17) C125 0.0146(16) 0.0152(17) 0.0122(17) -0.0019(14) 0.0026(13) 0.0000(14) N1 0.0201(15) 0.0151(16) 0.0177(16) -0.0030(13) 0.0026(13) -0.0034(12) C126 0.027(2) 0.0160(19) 0.029(2) -0.0006(17) 0.0051(17) -0.0036(16) C127 0.033(2) 0.024(2) 0.023(2) -0.0049(17) -0.0003(17) -0.0030(18) O21 0.0173(12) 0.0244(14) 0.0176(13) -0.0023(11) 0.0069(10) -0.0037(11) O22 0.0165(12) 0.0214(13) 0.0169(13) -0.0012(11) 0.0056(10) -0.0023(10) P21 0.0174(4) 0.0166(5) 0.0129(4) -0.0005(4) 0.0052(3) 0.0003(4) P22 0.0148(4) 0.0169(5) 0.0139(4) -0.0004(4) 0.0045(3) -0.0002(4) C201 0.0244(18) 0.0173(18) 0.0179(18) -0.0006(14) 0.0096(15) 0.0030(14) C202 0.0305(19) 0.032(2) 0.0252(19) -0.0070(19) 0.0098(16) 0.0034(19) C203 0.046(3) 0.034(2) 0.026(2) -0.011(2) 0.015(2) -0.001(2) C204 0.051(3) 0.027(2) 0.036(3) -0.003(2) 0.028(2) 0.005(2) C205 0.030(2) 0.029(2) 0.041(3) 0.0004(19) 0.023(2) 0.0051(17) C206 0.0245(18) 0.022(2) 0.029(2) 0.0019(16) 0.0127(16) 0.0024(15) C207 0.0194(18) 0.0205(19) 0.0198(19) 0.0038(15) 0.0113(15) 0.0036(15) C208 0.044(2) 0.021(2) 0.0181(19) 0.0006(16) 0.0162(18) 0.0031(18) C209 0.063(3) 0.018(2) 0.039(3) -0.0006(19) 0.033(2) 0.005(2) C210 0.033(2) 0.032(2) 0.049(3) 0.019(2) 0.022(2) 0.013(2) C211 0.022(2) 0.055(3) 0.052(3) 0.029(3) -0.003(2) -0.002(2) C212 0.022(2) 0.035(2) 0.045(3) 0.013(2) -0.0001(19) -0.0077(18) C213 0.0199(17) 0.0184(19) 0.027(2) -0.0005(15) 0.0117(16) -0.0012(14) C214 0.032(2) 0.053(3) 0.027(2) 0.003(3) 0.0077(17) -0.017(3) C215 0.030(2) 0.057(3) 0.051(3) -0.004(3) 0.012(2) -0.019(2) C216 0.033(2) 0.027(2) 0.057(3) 0.007(2) 0.027(2) -0.0034(19) C217 0.039(3) 0.034(2) 0.038(3) 0.017(2) 0.019(2) 0.007(2) C218 0.0250(17) 0.0272(19) 0.0267(19) 0.004(2) 0.0092(15) 0.001(2) C219 0.0152(17) 0.0212(19) 0.0179(18) 0.0005(15) 0.0074(14) 0.0025(14) C220 0.031(2) 0.028(2) 0.028(2) -0.0065(19) -0.0014(18) 0.0059(18) C221 0.040(3) 0.039(3) 0.028(2) 0.004(2) -0.003(2) 0.015(2) C222 0.034(2) 0.027(2) 0.038(3) 0.010(2) 0.014(2) 0.0143(19) C223 0.030(2) 0.018(2) 0.037(2) 0.0033(18) 0.0122(19) -0.0004(17) C224 0.0169(17) 0.024(2) 0.025(2) 0.0024(17) 0.0034(15) 0.0001(15) C225 0.0164(17) 0.0159(18) 0.0143(17) 0.0002(14) 0.0033(14) 0.0012(14) N2 0.0226(17) 0.0137(16) 0.0205(17) 0.0018(13) 0.0022(14) -0.0002(13) C226 0.040(2) 0.019(2) 0.035(3) 0.0024(19) -0.006(2) -0.0054(18) C227 0.026(2) 0.019(2) 0.030(2) 0.0044(17) 0.0016(18) 0.0038(16) I1 0.02722(12) 0.02512(13) 0.02395(12) -0.00401(12) -0.00498(9) 0.00457(11) N1A 0.107(5) 0.090(4) 0.047(3) -0.022(3) 0.038(3) -0.054(4) C1A 0.059(3) 0.064(4) 0.027(3) -0.003(3) 0.017(2) -0.033(3) C2A 0.095(5) 0.055(4) 0.069(4) -0.002(3) 0.045(4) -0.024(4) 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' I I -0.4742 1.8119 '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_publ_flag O11 Mn1 Cl1 112.57(9) yes O11 Mn1 O12 84.16(9) yes O11 Mn1 O21 88.03(10) yes O11 Mn1 O22 136.92(11) yes O12 Mn1 Cl1 98.96(7) yes O21 Mn1 Cl1 102.15(8) yes O21 Mn1 O12 158.89(10) yes O22 Mn1 Cl1 110.42(8) yes O22 Mn1 O12 86.59(9) yes O22 Mn1 O21 85.80(9) yes P11 O11 Mn1 143.40(15) ? P12 O12 Mn1 134.94(14) ? O11 P11 C101 112.06(18) ? O11 P11 C107 110.08(18) ? O11 P11 C125 113.25(15) ? C101 P11 C107 106.64(17) ? C101 P11 C125 106.20(17) ? C107 P11 C125 108.28(16) ? O12 P12 C113 111.12(16) ? O12 P12 C119 110.89(15) ? O12 P12 C125 113.04(15) ? C113 P12 C119 108.46(16) ? C113 P12 C125 105.75(16) ? C119 P12 C125 107.32(15) ? C102 C101 P11 116.6(3) ? C102 C101 C106 120.4(4) ? C106 C101 P11 122.8(3) ? C101 C102 H102 120.6 ? C101 C102 C103 118.8(5) ? C103 C102 H102 120.6 ? C102 C103 H103 119.8 ? C104 C103 C102 120.4(5) ? C104 C103 H103 119.8 ? C103 C104 H104 119.7 ? C103 C104 C105 120.7(4) ? C105 C104 H104 119.7 ? C104 C105 H105 120.0 ? C106 C105 C104 120.0(5) ? C106 C105 H105 120.0 ? C101 C106 H106 120.2 ? C105 C106 C101 119.5(5) ? C105 C106 H106 120.2 ? C108 C107 P11 122.0(3) ? C108 C107 C112 119.4(4) ? C112 C107 P11 118.6(3) ? C107 C108 H108 119.9 ? C109 C108 C107 120.3(4) ? C109 C108 H108 119.9 ? C108 C109 H109 120.0 ? C110 C109 C108 119.9(4) ? C110 C109 H109 120.0 ? C109 C110 H110 119.8 ? C111 C110 C109 120.3(4) ? C111 C110 H110 119.8 ? C110 C111 H111 119.8 ? C110 C111 C112 120.4(4) ? C112 C111 H111 119.8 ? C107 C112 H112 120.2 ? C111 C112 C107 119.7(4) ? C111 C112 H112 120.2 ? C114 C113 P12 122.1(3) ? C114 C113 C118 119.7(3) ? C118 C113 P12 118.2(3) ? C113 C114 H114 119.9 ? C113 C114 C115 120.1(4) ? C115 C114 H114 119.9 ? C114 C115 H115 120.0 ? C116 C115 C114 119.9(4) ? C116 C115 H115 120.0 ? C115 C116 H116 119.9 ? C115 C116 C117 120.2(4) ? C117 C116 H116 119.9 ? C116 C117 H117 119.7 ? C116 C117 C118 120.6(4) ? C118 C117 H117 119.7 ? C113 C118 H118 120.3 ? C117 C118 C113 119.5(4) ? C117 C118 H118 120.3 ? C120 C119 P12 123.6(3) ? C124 C119 P12 116.4(3) ? C124 C119 C120 119.9(4) ? C119 C120 H120 120.3 ? C121 C120 C119 119.3(4) ? C121 C120 H120 120.3 ? C120 C121 H121 119.8 ? C120 C121 C122 120.4(4) ? C122 C121 H121 119.8 ? C121 C122 H122 119.7 ? C123 C122 C121 120.5(4) ? C123 C122 H122 119.7 ? C122 C123 H123 120.2 ? C122 C123 C124 119.7(4) ? C124 C123 H123 120.2 ? C119 C124 H124 120.0 ? C123 C124 C119 120.1(4) ? C123 C124 H124 120.0 ? P11 C125 P12 107.75(17) ? P11 C125 H125 107.4 ? P12 C125 H125 107.4 ? N1 C125 P11 110.4(2) ? N1 C125 P12 116.2(2) ? N1 C125 H125 107.4 ? C126 N1 C125 116.6(3) ? C126 N1 C127 112.4(3) ? C127 N1 C125 116.5(3) ? N1 C126 H12A 109.5 ? N1 C126 H12B 109.5 ? N1 C126 H12C 109.5 ? H12A C126 H12B 109.5 ? H12A C126 H12C 109.5 ? H12B C126 H12C 109.5 ? N1 C127 H12D 109.5 ? N1 C127 H12E 109.5 ? N1 C127 H12F 109.5 ? H12D C127 H12E 109.5 ? H12D C127 H12F 109.5 ? H12E C127 H12F 109.5 ? P21 O21 Mn1 137.00(14) ? P22 O22 Mn1 137.83(14) ? O21 P21 C201 113.34(16) ? O21 P21 C207 111.56(17) ? O21 P21 C225 111.31(16) ? C201 P21 C207 106.14(17) ? C201 P21 C225 104.53(17) ? C207 P21 C225 109.60(16) ? O22 P22 C213 109.45(16) ? O22 P22 C219 111.21(17) ? O22 P22 C225 111.72(15) ? C213 P22 C219 109.30(17) ? C213 P22 C225 106.59(17) ? C219 P22 C225 108.43(16) ? C202 C201 P21 120.9(3) ? C206 C201 P21 118.8(3) ? C206 C201 C202 120.2(3) ? C201 C202 H202 120.0 ? C203 C202 C201 120.0(4) ? C203 C202 H202 120.0 ? C202 C203 H203 120.0 ? C202 C203 C204 120.0(4) ? C204 C203 H203 120.0 ? C203 C204 H204 119.8 ? C205 C204 C203 120.5(4) ? C205 C204 H204 119.8 ? C204 C205 H205 119.7 ? C204 C205 C206 120.5(4) ? C206 C205 H205 119.7 ? C201 C206 C205 118.8(4) ? C201 C206 H206 120.6 ? C205 C206 H206 120.6 ? C208 C207 P21 117.6(3) ? C212 C207 P21 122.2(3) ? C212 C207 C208 120.2(4) ? C207 C208 H208 120.5 ? C209 C208 C207 119.1(4) ? C209 C208 H208 120.5 ? C208 C209 H209 119.5 ? C210 C209 C208 121.1(4) ? C210 C209 H209 119.5 ? C209 C210 H210 120.3 ? C209 C210 C211 119.5(4) ? C211 C210 H210 120.3 ? C210 C211 H211 119.8 ? C212 C211 C210 120.3(5) ? C212 C211 H211 119.8 ? C207 C212 H212 120.1 ? C211 C212 C207 119.8(4) ? C211 C212 H212 120.1 ? C214 C213 P22 122.9(3) ? C218 C213 P22 117.7(3) ? C218 C213 C214 119.4(4) ? C213 C214 H214 120.2 ? C215 C214 C213 119.5(4) ? C215 C214 H214 120.2 ? C214 C215 H215 119.8 ? C216 C215 C214 120.5(5) ? C216 C215 H215 119.8 ? C215 C216 H216 119.9 ? C217 C216 C215 120.3(4) ? C217 C216 H216 119.9 ? C216 C217 H217 120.2 ? C216 C217 C218 119.5(4) ? C218 C217 H217 120.2 ? C213 C218 H218 119.6 ? C217 C218 C213 120.8(4) ? C217 C218 H218 119.6 ? C220 C219 P22 122.0(3) ? C224 C219 P22 118.2(3) ? C224 C219 C220 119.8(4) ? C219 C220 H220 120.2 ? C221 C220 C219 119.6(4) ? C221 C220 H220 120.2 ? C220 C221 H221 120.0 ? C222 C221 C220 119.9(4) ? C222 C221 H221 120.0 ? C221 C222 H222 119.7 ? C223 C222 C221 120.5(4) ? C223 C222 H222 119.7 ? C222 C223 H223 119.9 ? C222 C223 C224 120.3(4) ? C224 C223 H223 119.9 ? C219 C224 C223 119.8(4) ? C219 C224 H224 120.1 ? C223 C224 H224 120.1 ? P21 C225 P22 109.86(19) ? P21 C225 H225 107.6 ? P22 C225 H225 107.6 ? N2 C225 P21 108.4(2) ? N2 C225 P22 115.6(3) ? N2 C225 H225 107.6 ? C226 N2 C225 118.4(3) ? C226 N2 C227 112.4(3) ? C227 N2 C225 118.6(3) ? N2 C226 H22A 109.5 ? N2 C226 H22B 109.5 ? N2 C226 H22C 109.5 ? H22A C226 H22B 109.5 ? H22A C226 H22C 109.5 ? H22B C226 H22C 109.5 ? N2 C227 H22D 109.5 ? N2 C227 H22E 109.5 ? N2 C227 H22F 109.5 ? H22D C227 H22E 109.5 ? H22D C227 H22F 109.5 ? H22E C227 H22F 109.5 ? N1A C1A C2A 177.6(7) ? C1A C2A H2A1 109.5 ? C1A C2A H2A2 109.5 ? C1A C2A H2A3 109.5 ? H2A1 C2A H2A2 109.5 ? H2A1 C2A H2A3 109.5 ? H2A2 C2A H2A3 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Mn1 Cl1 2.3460(11) yes Mn1 O11 2.118(3) yes Mn1 O12 2.181(2) yes Mn1 O21 2.169(2) yes Mn1 O22 2.121(2) yes O11 P11 1.496(3) ? O12 P12 1.499(3) ? P11 C101 1.798(4) ? P11 C107 1.801(4) ? P11 C125 1.850(3) ? P12 C113 1.795(3) ? P12 C119 1.800(4) ? P12 C125 1.858(3) ? C101 C102 1.387(6) ? C101 C106 1.391(6) ? C102 H102 0.9500 ? C102 C103 1.396(7) ? C103 H103 0.9500 ? C103 C104 1.361(8) ? C104 H104 0.9500 ? C104 C105 1.379(8) ? C105 H105 0.9500 ? C105 C106 1.377(6) ? C106 H106 0.9500 ? C107 C108 1.382(5) ? C107 C112 1.390(5) ? C108 H108 0.9500 ? C108 C109 1.379(6) ? C109 H109 0.9500 ? C109 C110 1.372(7) ? C110 H110 0.9500 ? C110 C111 1.369(7) ? C111 H111 0.9500 ? C111 C112 1.380(6) ? C112 H112 0.9500 ? C113 C114 1.384(5) ? C113 C118 1.386(5) ? C114 H114 0.9500 ? C114 C115 1.391(5) ? C115 H115 0.9500 ? C115 C116 1.366(7) ? C116 H116 0.9500 ? C116 C117 1.377(7) ? C117 H117 0.9500 ? C117 C118 1.383(6) ? C118 H118 0.9500 ? C119 C120 1.396(5) ? C119 C124 1.385(5) ? C120 H120 0.9500 ? C120 C121 1.371(6) ? C121 H121 0.9500 ? C121 C122 1.381(6) ? C122 H122 0.9500 ? C122 C123 1.372(7) ? C123 H123 0.9500 ? C123 C124 1.381(6) ? C124 H124 0.9500 ? C125 H125 1.0000 ? C125 N1 1.459(4) ? N1 C126 1.454(5) ? N1 C127 1.458(5) ? C126 H12A 0.9800 ? C126 H12B 0.9800 ? C126 H12C 0.9800 ? C127 H12D 0.9800 ? C127 H12E 0.9800 ? C127 H12F 0.9800 ? O21 P21 1.500(3) ? O22 P22 1.506(3) ? P21 C201 1.798(3) ? P21 C207 1.805(4) ? P21 C225 1.841(4) ? P22 C213 1.799(4) ? P22 C219 1.802(4) ? P22 C225 1.856(4) ? C201 C202 1.396(5) ? C201 C206 1.386(5) ? C202 H202 0.9500 ? C202 C203 1.370(6) ? C203 H203 0.9500 ? C203 C204 1.379(7) ? C204 H204 0.9500 ? C204 C205 1.372(6) ? C205 H205 0.9500 ? C205 C206 1.395(5) ? C206 H206 0.9500 ? C207 C208 1.392(6) ? C207 C212 1.390(6) ? C208 H208 0.9500 ? C208 C209 1.382(6) ? C209 H209 0.9500 ? C209 C210 1.378(7) ? C210 H210 0.9500 ? C210 C211 1.388(7) ? C211 H211 0.9500 ? C211 C212 1.379(6) ? C212 H212 0.9500 ? C213 C214 1.390(5) ? C213 C218 1.385(5) ? C214 H214 0.9500 ? C214 C215 1.383(6) ? C215 H215 0.9500 ? C215 C216 1.377(7) ? C216 H216 0.9500 ? C216 C217 1.377(7) ? C217 H217 0.9500 ? C217 C218 1.379(6) ? C218 H218 0.9500 ? C219 C220 1.399(5) ? C219 C224 1.379(5) ? C220 H220 0.9500 ? C220 C221 1.386(6) ? C221 H221 0.9500 ? C221 C222 1.376(7) ? C222 H222 0.9500 ? C222 C223 1.372(6) ? C223 H223 0.9500 ? C223 C224 1.387(6) ? C224 H224 0.9500 ? C225 H225 1.0000 ? C225 N2 1.456(5) ? N2 C226 1.446(5) ? N2 C227 1.450(5) ? C226 H22A 0.9800 ? C226 H22B 0.9800 ? C226 H22C 0.9800 ? C227 H22D 0.9800 ? C227 H22E 0.9800 ? C227 H22F 0.9800 ? N1A C1A 1.131(7) ? C1A C2A 1.433(8) ? C2A H2A1 0.9800 ? C2A H2A2 0.9800 ? C2A H2A3 0.9800 ?