#------------------------------------------------------------------------------ #$Date: 2021-06-05 21:08:10 +0300 (Sat, 05 Jun 2021) $ #$Revision: 265946 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242505.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_7242505 loop_ _publ_author_name 'Yin, Meng-Ru' 'Yan, Qing-Qing' 'Li, Bin' 'Yong, Guo-Ping' _publ_section_title ; 1D ladder and 2D bilayer coordination polymers constructed from a new T-shaped ligand: luminescence, magnetic and CO2 gas adsorption properties ; _journal_issue 17 _journal_name_full CrystEngComm _journal_page_first 3196 _journal_page_last 3203 _journal_paper_doi 10.1039/D1CE00257K _journal_volume 23 _journal_year 2021 _chemical_formula_sum 'C18 H18 Mn N2 O8' _chemical_formula_weight 445.28 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2021-02-22 deposited with the CCDC. 2021-03-22 downloaded from the CCDC. ; _cell_angle_alpha 73.591(3) _cell_angle_beta 89.342(3) _cell_angle_gamma 70.111(3) _cell_formula_units_Z 2 _cell_length_a 9.5330(3) _cell_length_b 9.6406(3) _cell_length_c 11.2374(4) _cell_measurement_reflns_used 2822 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 70.0501 _cell_measurement_theta_min 4.3702 _cell_volume 927.50(6) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.988 _diffrn_measured_fraction_theta_max 0.966 _diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, AtlasS2' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0234 _diffrn_reflns_av_unetI/netI 0.0244 _diffrn_reflns_Laue_measured_fraction_full 0.988 _diffrn_reflns_Laue_measured_fraction_max 0.966 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_number 6075 _diffrn_reflns_point_group_measured_fraction_full 0.988 _diffrn_reflns_point_group_measured_fraction_max 0.966 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 70.048 _diffrn_reflns_theta_min 4.119 _exptl_absorpt_coefficient_mu 6.255 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.594 _exptl_crystal_description block _exptl_crystal_F_000 458 _refine_diff_density_max 0.530 _refine_diff_density_min -0.942 _refine_diff_density_rms 0.088 _refine_ls_extinction_coef 0.0093(9) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2014/7 (Sheldrick 2014' _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 271 _refine_ls_number_reflns 3408 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.0429 _refine_ls_R_factor_gt 0.0422 _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^)+(0.0866P)^2^+0.3866P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1181 _refine_ls_wR_factor_ref 0.1188 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3327 _reflns_number_total 3408 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1ce00257k2.cif _cod_data_source_block 1 _cod_depositor_comments 'Adding full bibliography for 7242505--7242508.cif.' _cod_database_code 7242505 _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. ; _shelx_res_file ; 1.res created by SHELXL-2014/7 TITL ymr-200904_a.res in P-1 REM Old TITL YMR-200904 in P-1 #2 REM SHELXT solution in P-1 REM R1 0.111, Rweak 0.015, Alpha 0.056, Orientation as input REM Formula found by SHELXT: C18 N4 O6 Mn CELL 1.54184 9.532952 9.640564 11.237357 73.5914 89.3418 70.1109 ZERR 2 0.000316 0.000285 0.000396 0.0029 0.0028 0.0029 LATT 1 SFAC C H Mn N O UNIT 36 36 2 4 16 L.S. 4 0 0 PLAN 20 LIST 6 MORE -1 CONF fmap 2 53 ACTA REM REM REM WGHT 0.086600 0.386600 EXTI 0.009284 FVAR 0.88245 MN1 3 -0.356537 0.711140 0.172670 11.00000 0.01410 0.01487 = 0.02063 -0.00645 -0.00304 -0.00443 O3 5 0.553273 0.238133 0.951810 11.00000 0.02533 0.01623 = 0.02598 -0.00143 -0.00883 -0.00896 O1 5 -0.170201 0.705590 0.279693 11.00000 0.01567 0.03120 = 0.03024 -0.01354 -0.00574 -0.00439 O6 5 -0.200583 0.553966 0.083812 11.00000 0.02246 0.02953 = 0.03310 -0.01756 -0.00483 -0.00510 AFIX 7 H4 2 -0.230152 0.477164 0.083634 11.00000 -1.50000 H3 2 -0.113283 0.507198 0.127850 11.00000 -1.50000 AFIX 0 O4 5 0.716414 0.326279 1.016801 11.00000 0.02949 0.02553 = 0.02872 0.00087 -0.01677 -0.01149 O5 5 -0.328011 0.911978 0.034515 11.00000 0.02997 0.02290 = 0.03630 0.00004 0.00335 -0.00623 AFIX 7 H2 2 -0.397316 0.994318 0.037510 11.00000 -1.50000 H1 2 -0.342133 0.907104 -0.038695 11.00000 -1.50000 AFIX 0 N1 4 0.444714 0.490431 0.755409 11.00000 0.01556 0.01467 = 0.01544 -0.00540 -0.00138 -0.00462 N2 4 0.516808 1.137510 0.722087 11.00000 0.01894 0.01660 = 0.02788 -0.00940 0.00105 -0.00612 O2 5 0.019874 0.523442 0.233922 11.00000 0.02506 0.07127 = 0.05790 -0.04976 -0.01505 0.00543 C1 1 0.553802 0.484283 0.833777 11.00000 0.01472 0.01673 = 0.01533 -0.00701 -0.00172 -0.00353 C6 1 0.267837 0.622665 0.572288 11.00000 0.01658 0.01720 = 0.01499 -0.00248 -0.00280 -0.00674 C2 1 0.605834 0.604316 0.821204 11.00000 0.01583 0.01964 = 0.01802 -0.00694 -0.00249 -0.00642 AFIX 43 H2A 2 0.685902 0.593210 0.873995 11.00000 -1.20000 AFIX 0 C3 1 0.536004 0.742808 0.727709 11.00000 0.01567 0.01701 = 0.01834 -0.00867 0.00260 -0.00620 C5 1 0.379409 0.622764 0.662701 11.00000 0.01419 0.01598 = 0.01636 -0.00520 -0.00103 -0.00429 C17 1 0.614274 0.337379 0.942883 11.00000 0.01555 0.01544 = 0.01879 -0.00535 -0.00301 -0.00260 C11 1 0.304890 0.503562 0.517991 11.00000 0.01405 0.01973 = 0.02067 -0.00636 -0.00290 -0.00302 AFIX 43 H11A 2 0.396678 0.423155 0.541865 11.00000 -1.20000 AFIX 6 O7 5 0.866831 0.052203 1.204491 11.00000 0.05109 0.04769 = 0.07906 0.00711 -0.02637 -0.01376 H6 2 0.800332 0.128832 1.153998 11.00000 -1.50000 H5 2 0.875594 -0.029576 1.185705 11.00000 -1.50000 AFIX 0 C4 1 0.419710 0.752466 0.649543 11.00000 0.01878 0.01542 = 0.01815 -0.00317 -0.00270 -0.00415 AFIX 43 H4A 2 0.368690 0.844672 0.588640 11.00000 -1.20000 AFIX 0 C12 1 0.584901 0.875676 0.717228 11.00000 0.01793 0.01666 = 0.01728 -0.00563 0.00036 -0.00648 C10 1 0.206202 0.503832 0.428731 11.00000 0.01847 0.02374 = 0.02037 -0.01064 -0.00047 -0.00662 AFIX 43 H10A 2 0.232890 0.424158 0.392279 11.00000 -1.20000 AFIX 0 C16 1 0.480023 1.016391 0.718294 11.00000 0.01554 0.01874 = 0.02590 -0.00894 0.00144 -0.00631 AFIX 43 H16A 2 0.379288 1.027142 0.716278 11.00000 -1.20000 AFIX 0 C9 1 0.067746 0.621511 0.392785 11.00000 0.01722 0.02413 = 0.01498 -0.00543 -0.00156 -0.00913 C8 1 0.028463 0.739487 0.448771 11.00000 0.01585 0.02119 = 0.02584 -0.00749 -0.00545 -0.00033 AFIX 43 H8A 2 -0.065036 0.817501 0.427005 11.00000 -1.20000 AFIX 0 C7 1 0.128150 0.741222 0.536891 11.00000 0.02051 0.01935 = 0.02663 -0.00992 -0.00469 -0.00270 AFIX 43 H7A 2 0.101984 0.821570 0.572586 11.00000 -1.20000 AFIX 0 C18 1 -0.035534 0.615740 0.295044 11.00000 0.01786 0.02784 = 0.02148 -0.00907 -0.00331 -0.00830 C13 1 0.735017 0.861889 0.715454 11.00000 0.01731 0.02069 = 0.03502 -0.01286 0.00477 -0.00484 AFIX 43 H13A 2 0.808720 0.768541 0.717030 11.00000 -1.20000 AFIX 0 C15 1 0.661218 1.123526 0.716749 11.00000 0.02652 0.02041 = 0.02883 -0.00966 0.00493 -0.01310 AFIX 43 H15A 2 0.687723 1.207886 0.716713 11.00000 -1.20000 AFIX 0 C14 1 0.772564 0.989767 0.711298 11.00000 0.01737 0.02929 = 0.03917 -0.01386 0.00736 -0.01252 AFIX 43 H14A 2 0.871181 0.985595 0.704939 11.00000 -1.20000 AFIX 6 O8 5 -0.034660 0.837268 0.014865 11.00000 0.04338 0.16571 = 0.16749 0.07634 0.05074 0.01129 H7 2 0.042379 0.757562 0.045967 11.00000 -1.50000 H8 2 -0.014938 0.892800 -0.051884 11.00000 -1.50000 AFIX 0 HKLF 4 REM ymr-200904_a.res in P-1 REM R1 = 0.0422 for 3327 Fo > 4sig(Fo) and 0.0429 for all 3408 data REM 271 parameters refined using 0 restraints END WGHT 0.0866 0.3869 REM Highest difference peak 0.530, deepest hole -0.942, 1-sigma level 0.088 Q1 1 -0.0412 0.8760 0.0212 11.00000 0.05 0.53 Q2 1 -0.0586 0.7611 -0.0415 11.00000 0.05 0.49 Q3 1 -0.4022 0.6222 0.1786 11.00000 0.05 0.46 Q4 1 -0.2349 0.8904 0.0259 11.00000 0.05 0.42 Q5 1 -0.2977 0.7564 0.1797 11.00000 0.05 0.42 Q6 1 0.5627 0.2950 0.9524 11.00000 0.05 0.39 Q7 1 0.4127 0.6802 0.6567 11.00000 0.05 0.39 Q8 1 0.5659 0.8058 0.7218 11.00000 0.05 0.38 Q9 1 -0.1174 0.5663 0.1266 11.00000 0.05 0.36 Q10 1 -0.3155 0.7995 0.1640 11.00000 0.05 0.36 Q11 1 -0.3403 1.0203 0.0120 11.00000 0.05 0.34 Q12 1 0.5755 0.4148 0.8841 11.00000 0.05 0.33 Q13 1 0.4833 0.2776 0.9194 11.00000 0.05 0.32 Q14 1 0.6493 0.8666 0.7174 11.00000 0.05 0.32 Q15 1 0.5671 0.5403 0.8339 11.00000 0.05 0.30 Q16 1 -0.1411 0.6396 0.2939 11.00000 0.05 0.28 Q17 1 0.0555 0.6796 0.4185 11.00000 0.05 0.28 Q18 1 -0.2428 0.7023 0.2615 11.00000 0.05 0.27 Q19 1 0.2014 0.6433 0.5753 11.00000 0.05 0.27 Q20 1 0.3115 0.6228 0.6181 11.00000 0.05 0.26 ; _shelx_res_checksum 78975 _shelx_hkl_file ; 0 0 -1 471.01 5.20 0 0 -2 1861.97 14.07 0 0 -3 382.27 7.61 0 0 -4 3402.38 26.73 0 0 -5 31.48 2.14 0 0 -6 67.13 5.10 0 0 -7 1151.39 22.12 0 0 -8 683.57 18.01 0 0 8 700.25 14.45 0 0 -8 682.83 16.22 0 0 -9 1311.01 26.57 0 0 -9 1304.33 23.49 0 0 -10 38.04 4.33 0 0 -11 437.72 10.03 0 0 -11 443.38 12.73 0 0 -12 31.28 3.03 0 0 -12 27.82 2.31 0 1 -12 143.80 5.71 0 1 -12 150.33 4.80 0 1 -11 31.53 2.85 0 1 -11 29.92 3.43 0 1 -10 504.39 11.44 0 1 -10 503.09 14.28 0 1 -9 22.89 2.82 0 1 -9 22.21 3.53 0 1 -8 379.28 12.29 0 1 -8 392.96 14.43 0 1 -7 45.27 4.75 0 1 -6 53.53 4.55 0 1 -5 424.03 11.19 0 1 -4 724.94 13.23 0 1 -4 783.22 7.01 0 1 -3 1164.87 14.56 0 1 -3 1139.28 7.02 0 1 -2 3489.67 20.81 0 1 -1 446.29 5.93 0 1 0 1705.04 9.00 0 -1 -1 2053.75 8.51 0 -1 -2 644.80 7.03 0 -1 -3 2359.39 17.61 0 -1 -4 540.00 9.54 0 -1 -5 173.65 6.13 0 -1 -6 146.47 5.58 0 -1 -6 163.19 6.79 0 -1 -7 1047.93 14.72 0 1 8 864.46 17.13 0 1 9 247.08 9.45 0 -1 -9 224.52 9.61 0 1 9 228.54 9.10 0 -1 -9 235.88 11.36 0 1 10 156.51 7.53 0 -1 -10 149.70 8.06 0 -1 -11 13.39 2.75 0 1 11 11.04 2.14 0 -1 -12 447.22 11.09 0 -1 -12 432.61 8.90 0 2 -12 32.36 2.36 0 2 -11 107.73 5.55 0 2 -11 115.20 4.83 0 2 -10 34.85 3.25 0 2 -10 30.36 3.67 0 2 -9 10.47 2.25 0 2 -9 12.58 3.00 0 2 -8 206.28 9.31 0 2 -8 213.51 7.93 0 2 -8 226.71 11.45 0 2 -7 173.17 6.98 0 2 -7 165.82 7.83 0 2 -7 179.42 9.73 0 2 -6 771.78 13.83 0 2 -6 799.59 15.98 0 2 -5 352.53 11.37 0 2 -4 15.75 2.32 0 2 -3 364.69 9.29 0 2 -2 61.14 3.30 0 2 -1 191.11 4.97 0 -2 1 175.87 2.11 0 2 0 164.17 4.07 0 2 1 1408.24 11.89 0 -2 -2 1209.49 9.48 0 -2 -3 28.47 1.80 0 -2 -4 499.87 8.97 0 -2 -5 11.57 1.61 0 -2 -6 658.96 12.64 0 -2 -7 31.63 3.05 0 -2 -7 38.24 3.50 0 -2 -8 185.17 7.41 0 2 8 201.14 8.66 0 -2 -9 790.61 17.55 0 2 9 828.19 18.12 0 -2 -10 806.28 17.87 0 2 10 810.77 17.94 0 2 11 229.09 9.13 0 -2 -11 229.35 8.97 0 2 12 97.41 5.19 0 -2 -13 30.55 2.02 0 3 -11 10.97 1.42 0 3 -11 12.11 1.77 0 3 -10 11.03 2.30 0 3 -10 10.34 1.90 0 3 -9 245.92 9.62 0 3 -9 266.69 8.88 0 3 -8 33.76 3.85 0 3 -8 37.37 3.70 0 3 -7 542.93 17.78 0 3 -7 555.49 13.20 0 3 -7 522.34 14.02 0 3 -6 602.23 17.68 0 3 -6 581.58 13.09 0 3 -6 600.06 14.25 0 3 -5 3.22 1.06 0 3 -5 7.10 1.69 0 3 -5 3.52 1.70 0 3 -4 2063.70 27.41 0 3 -3 50.77 3.99 0 3 -2 207.00 6.94 0 -3 1 561.29 5.14 0 3 -1 603.74 10.46 0 3 0 80.48 3.62 0 -3 0 63.34 2.58 0 3 1 25.06 2.06 0 -3 -2 835.29 9.12 0 -3 -3 49.50 2.45 0 -3 -4 387.03 7.58 0 -3 -5 1529.63 17.44 0 -3 -6 642.06 12.13 0 -3 -7 338.75 9.41 0 -3 -7 318.78 10.34 0 3 7 302.37 10.25 0 3 8 832.34 18.20 0 -3 -8 761.70 16.18 0 3 9 20.65 3.25 0 -3 -9 3.92 1.63 0 3 10 146.39 8.08 0 3 11 360.38 12.03 0 3 12 26.17 3.18 0 -3 -13 33.54 2.13 0 3 13 32.75 2.67 0 4 -10 6.04 1.44 0 4 -10 4.48 1.18 0 4 -9 1.11 1.32 0 4 -9 0.68 1.48 0 4 -8 237.24 8.66 0 4 -8 235.16 9.05 0 4 -7 435.69 12.29 0 4 -7 427.05 12.46 0 4 -6 42.04 4.06 0 4 -6 40.84 3.94 0 4 -6 42.39 5.09 0 4 -5 265.80 8.29 0 4 -5 272.41 9.23 0 4 -5 254.73 11.46 0 4 -5 245.81 8.96 0 4 -4 277.61 8.57 0 4 -4 265.82 7.98 0 4 -4 254.60 8.67 0 4 -4 255.70 10.64 0 4 -3 997.10 19.05 0 4 -2 265.88 9.01 0 4 -1 206.73 7.40 0 -4 0 767.70 10.34 0 4 0 802.43 13.09 0 4 1 133.78 5.54 0 -4 -1 109.02 4.44 0 -4 -2 5.12 0.90 0 -4 -3 1898.07 16.61 0 -4 -4 26.97 2.10 0 -4 -5 210.68 6.37 0 -4 -6 14.04 2.47 0 -4 -7 171.72 8.15 0 4 7 161.36 7.71 0 4 7 171.92 7.83 0 4 8 373.51 11.82 0 4 8 338.21 11.80 0 -4 -8 337.42 11.54 0 4 9 51.99 4.53 0 -4 -9 44.54 4.45 0 4 10 1197.33 19.77 0 4 10 1133.38 22.77 0 4 11 2.22 2.14 0 4 12 211.46 8.48 0 4 13 44.67 3.33 0 5 -9 159.16 5.47 0 5 -9 162.58 5.50 0 5 -8 10.03 2.15 0 5 -8 8.28 1.74 0 5 -7 204.79 8.34 0 5 -7 209.04 8.11 0 5 -6 160.70 7.68 0 5 -6 174.49 7.60 0 5 -5 104.24 7.92 0 5 -5 115.78 5.67 0 5 -5 97.49 6.07 0 5 -5 115.67 6.07 0 5 -4 93.41 5.15 0 5 -4 93.57 7.15 0 5 -4 102.31 5.37 0 5 -4 87.03 5.58 0 5 -3 147.54 8.38 0 5 -3 145.77 5.97 0 5 -3 144.55 6.76 0 5 -3 142.56 6.18 0 5 -2 25.78 2.85 0 5 -2 23.96 2.49 0 5 -2 26.85 2.66 0 5 -2 25.31 3.35 0 5 -1 531.98 13.34 0 5 0 1794.71 24.11 0 -5 -1 71.03 3.94 0 5 1 90.18 5.37 0 -5 -2 876.29 12.80 0 -5 -2 793.15 14.23 0 -5 -3 1401.36 15.87 0 -5 -3 1360.99 20.62 0 -5 -4 696.59 15.69 0 5 5 74.32 4.73 0 -5 -5 77.21 5.57 0 -5 -6 89.45 6.21 0 5 6 81.51 5.12 0 5 6 82.83 5.45 0 5 7 1.42 1.44 0 -5 -7 1.60 1.40 0 5 7 1.48 1.46 0 5 8 46.89 4.60 0 -5 -8 42.93 4.37 0 5 9 137.19 7.60 0 5 10 179.81 8.10 0 5 10 178.31 9.04 0 5 11 389.93 10.74 0 5 11 398.39 12.85 0 5 12 47.02 4.12 0 5 13 38.58 3.01 0 6 -8 72.51 3.77 0 6 -7 385.71 10.10 0 6 -6 0.05 1.65 0 6 -5 144.96 6.34 0 6 -5 137.22 7.19 0 6 -4 120.73 6.05 0 6 -4 118.74 6.84 0 6 -3 7.23 1.86 0 6 -3 6.94 1.65 0 6 -3 5.50 1.89 0 6 -3 5.62 2.14 0 6 -2 213.12 7.25 0 6 -2 196.45 9.96 0 6 -2 211.37 7.58 0 6 -2 207.24 7.72 0 6 -2 204.28 8.36 0 6 -1 974.46 16.12 0 6 -1 966.71 16.17 0 6 -1 977.67 15.93 0 6 -1 977.74 17.28 0 6 -1 932.84 21.08 0 6 0 2.83 1.59 0 6 0 2.80 1.15 0 6 0 3.22 1.48 0 6 0 3.32 1.27 0 6 0 3.58 1.39 0 6 1 1517.80 18.98 0 6 1 1487.23 21.03 0 6 1 1461.09 19.12 0 6 2 1175.44 18.93 0 6 2 1176.51 16.55 0 6 3 65.01 3.93 0 6 3 64.24 4.60 0 6 3 67.09 4.06 0 6 3 66.58 3.84 0 -6 -3 55.46 4.38 0 6 4 1449.48 21.80 0 6 4 1509.66 20.80 0 6 4 1486.49 16.98 0 6 5 108.75 5.94 0 6 5 110.41 6.09 0 -6 -6 135.08 7.91 0 6 6 116.98 6.77 0 -6 -7 73.09 5.98 0 6 7 70.77 5.53 0 -6 -8 21.47 3.48 0 6 8 25.56 3.72 0 6 8 22.04 3.32 0 6 9 22.77 3.50 0 6 9 26.82 3.75 0 6 10 235.33 9.37 0 6 10 254.18 10.38 0 6 11 148.05 6.77 0 6 11 159.82 7.82 0 6 12 34.70 3.33 0 6 13 131.89 4.93 0 7 -7 135.46 4.90 0 7 -6 157.91 6.36 0 7 -5 7.55 2.11 0 7 -4 13.82 2.00 0 7 -4 10.17 2.54 0 7 -3 37.35 4.16 0 7 -3 39.32 3.39 0 7 -3 34.58 3.51 0 7 -2 555.51 12.00 0 7 -2 541.00 14.29 0 7 -2 539.18 12.92 0 7 -2 543.64 12.47 0 7 -1 62.65 4.45 0 7 -1 63.40 6.26 0 7 -1 67.23 5.12 0 7 -1 64.64 4.62 0 7 -1 64.81 4.49 0 7 0 263.57 8.78 0 7 0 231.93 8.65 0 7 0 240.75 9.16 0 7 1 405.90 10.71 0 7 1 401.65 11.75 0 7 1 437.06 11.85 0 7 2 625.32 15.14 0 7 2 656.70 13.32 0 7 3 303.71 8.77 0 7 3 290.12 10.62 0 7 3 310.49 9.08 0 7 4 54.59 4.14 0 7 4 54.14 3.65 0 7 4 48.63 4.52 0 -7 -4 49.65 4.99 0 7 5 246.01 7.17 0 7 5 239.66 8.99 0 7 5 249.61 9.69 0 -7 -5 241.09 11.25 0 -7 -6 50.35 5.41 0 7 6 57.66 4.64 0 7 6 46.21 4.42 0 7 7 285.11 10.85 0 7 8 357.38 11.30 0 7 8 319.20 11.66 0 7 9 657.93 15.56 0 7 9 578.64 15.52 0 7 10 1.87 1.60 0 7 10 3.74 1.86 0 7 11 154.00 6.56 0 7 11 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680.26 16.59 8 7 4 743.82 15.68 8 7 5 379.76 12.11 8 7 5 418.79 12.00 8 7 6 149.51 7.17 8 7 6 167.60 7.78 8 7 7 7.68 2.17 8 7 8 41.70 3.79 8 7 9 115.92 5.57 8 8 -4 3.27 1.20 8 8 -4 2.24 0.80 8 8 -3 67.26 4.15 8 8 -3 63.09 3.69 8 8 -2 142.32 6.25 8 8 -2 118.51 5.74 8 8 -1 253.99 9.13 -8 -8 0 6.97 1.60 8 8 1 172.24 7.85 -8 -8 -1 163.09 7.16 8 8 2 8.63 2.53 8 8 3 20.95 3.38 8 8 3 25.09 3.26 8 8 4 136.78 7.39 8 8 4 167.54 7.20 8 8 5 104.00 6.28 8 8 5 129.89 6.17 8 8 6 39.51 3.79 8 8 6 47.12 3.76 8 8 7 239.60 8.18 8 8 7 240.43 8.22 8 8 8 1.68 1.10 8 9 -3 93.58 3.48 8 9 -2 6.86 1.33 8 9 -2 5.34 1.27 8 9 -1 131.31 5.65 8 9 0 94.02 5.23 8 9 1 266.55 8.78 8 9 1 223.54 8.32 8 9 2 84.51 5.28 -8 -9 -2 79.22 4.55 8 9 2 71.43 4.87 8 9 3 11.90 2.45 8 9 3 13.57 2.24 8 9 4 25.57 3.27 8 9 4 26.72 2.67 8 9 5 188.21 7.93 8 9 6 127.21 6.24 8 9 7 1.76 1.12 8 10 -1 82.28 3.48 8 10 0 70.55 3.72 8 10 1 16.49 2.08 8 10 2 165.20 6.16 8 10 2 140.08 5.61 8 10 3 117.45 5.45 8 10 3 106.37 4.72 8 10 4 13.65 2.17 8 10 5 182.22 6.81 8 10 6 5.25 1.41 -9 3 5 0.71 0.91 -9 3 5 1.41 0.77 -9 3 4 72.56 3.94 -9 3 4 69.03 3.69 -9 3 3 26.74 2.65 -9 3 3 25.44 2.47 -9 3 2 3.84 1.36 -9 3 2 4.84 1.39 -9 3 1 280.45 7.58 -9 3 0 477.39 9.09 -9 2 6 17.27 2.15 -9 2 6 17.18 1.64 -9 2 5 17.09 2.24 -9 2 5 17.39 1.98 -9 2 4 9.23 1.98 -9 2 4 4.58 1.50 -9 2 3 55.40 4.15 -9 2 3 54.16 3.84 -9 2 2 228.86 6.83 -9 2 2 257.11 8.35 -9 2 1 16.70 2.16 -9 2 1 20.27 2.58 -9 2 0 5.69 1.54 -9 2 0 7.44 1.67 -9 2 -1 19.33 2.26 -9 2 -1 18.72 2.11 -9 2 -2 57.94 3.49 -9 1 7 98.29 3.97 -9 1 6 288.71 7.23 -9 1 6 272.99 6.59 -9 1 5 0.03 0.84 -9 1 5 1.23 1.40 -9 1 5 1.64 1.18 -9 1 4 138.67 6.43 -9 1 4 139.52 6.14 -9 1 3 36.21 3.62 -9 1 3 34.98 2.66 -9 1 3 39.43 3.68 -9 1 2 9.85 1.75 -9 1 1 132.97 5.92 -9 1 1 157.42 7.09 -9 1 0 143.77 6.20 -9 1 0 157.83 6.90 -9 1 -1 20.36 2.69 -9 1 -1 24.67 2.75 -9 1 -2 54.95 3.79 -9 1 -2 56.40 4.34 -9 1 -2 57.93 3.58 -9 1 -3 22.20 2.39 -9 1 -3 22.51 2.72 -9 1 -4 3.30 1.03 -9 1 -4 2.59 1.31 -9 1 -5 306.49 7.58 -9 0 8 88.49 3.64 -9 0 7 116.04 4.67 -9 0 6 5.63 1.50 -9 0 6 6.77 1.28 -9 0 5 166.11 6.29 -9 0 5 171.20 6.95 -9 0 4 271.97 8.20 -9 0 4 272.50 9.01 -9 0 3 75.24 4.45 -9 0 3 73.64 4.96 -9 0 3 65.69 3.64 -9 0 2 90.03 5.48 -9 0 2 77.37 4.32 -9 0 1 24.08 2.78 -9 0 0 8.50 1.98 -9 0 -1 230.29 8.27 -9 0 -1 253.20 9.68 -9 0 -2 37.47 3.51 -9 0 -2 35.49 3.78 -9 0 -3 122.83 5.70 -9 0 -3 121.05 6.53 -9 0 -4 247.55 7.34 -9 0 -4 228.46 8.45 -9 0 -5 115.04 4.38 -9 0 -5 110.47 5.44 -9 0 -6 6.95 1.48 9 1 -8 5.80 1.31 -9 -1 8 6.70 1.29 -9 -1 7 38.96 2.97 -9 -1 6 207.86 7.01 -9 -1 5 122.45 5.66 -9 -1 4 12.41 2.19 -9 -1 3 145.56 6.50 -9 -1 2 20.53 2.62 -9 -1 2 19.60 2.44 -9 -1 1 106.23 5.59 -9 -1 0 92.45 5.13 -9 -1 -1 62.16 5.09 -9 -1 -2 753.75 15.37 -9 -1 -2 720.05 16.43 9 1 3 250.34 9.77 -9 -1 -3 258.84 8.81 -9 -1 -3 244.36 9.68 9 1 4 54.74 4.46 -9 -1 -4 56.34 3.94 -9 -1 -4 54.06 4.62 -9 -1 -5 33.81 2.72 -9 -1 -5 27.40 3.16 -9 -1 -6 15.42 1.60 -9 -1 -6 17.19 2.38 9 2 -8 10.59 1.59 -9 -2 8 7.82 1.27 9 2 -7 386.05 9.79 -9 -2 7 313.67 7.96 9 2 -6 14.29 2.46 -9 -2 6 13.52 2.19 -9 -2 5 160.07 6.62 -9 -2 4 222.65 8.07 -9 -2 3 8.30 2.00 -9 -2 2 40.30 3.77 -9 -2 1 86.28 5.38 -9 -2 0 238.66 8.64 -9 -2 -1 38.09 3.61 9 2 1 48.11 4.78 9 2 2 1150.99 21.78 -9 -2 -2 1093.11 20.55 9 2 3 17.42 3.11 -9 -2 -3 -0.60 1.79 9 2 4 766.35 17.25 -9 -2 -4 763.97 16.79 9 2 5 276.00 9.86 -9 -2 -5 273.81 9.69 9 2 6 21.92 2.71 -9 -2 -6 23.85 2.22 -9 -2 -6 20.79 2.72 -9 -2 -7 22.87 2.42 9 3 -7 42.38 3.26 -9 -3 7 36.30 2.72 9 3 -6 250.07 8.37 -9 -3 6 204.28 6.82 9 3 -5 26.94 3.12 -9 -3 5 25.56 2.87 -9 -3 4 1.08 1.67 -9 -3 3 20.88 2.89 -9 -3 2 296.63 9.87 -9 -3 1 169.44 7.62 -9 -3 0 14.24 2.62 -9 -3 -1 954.22 17.97 9 3 1 939.38 19.70 -9 -3 -2 150.16 7.23 9 3 2 147.27 8.12 9 3 3 446.67 13.65 -9 -3 -3 427.97 12.72 9 3 4 255.67 10.26 -9 -3 -4 232.63 9.31 9 3 5 3.53 2.15 -9 -3 -5 1.33 1.39 9 3 6 60.28 4.69 -9 -3 -6 68.28 3.93 -9 -3 -6 56.55 4.23 9 3 7 8.65 1.83 9 4 -7 20.01 2.12 -9 -4 7 17.62 1.75 9 4 -6 91.38 4.88 -9 -4 6 76.09 4.03 9 4 -5 34.59 3.41 -9 -4 5 31.14 2.95 9 4 -4 237.41 8.62 -9 -4 4 194.72 7.45 -9 -4 3 88.53 5.33 -9 -4 2 72.74 5.14 -9 -4 1 27.95 3.46 -9 -4 0 149.20 7.34 -9 -4 -1 238.01 9.46 9 4 1 242.41 9.93 9 4 2 260.84 10.38 9 4 3 116.10 7.15 9 4 4 57.61 5.30 9 4 5 112.12 6.92 9 4 6 15.83 2.89 9 4 7 99.22 5.75 -9 -4 -7 122.06 4.64 9 4 8 69.38 4.21 9 5 -6 79.58 4.21 -9 -5 6 69.68 3.43 9 5 -5 265.48 8.35 -9 -5 5 232.92 7.08 9 5 -4 62.59 4.41 -9 -5 4 48.04 3.63 -9 -5 3 2.76 1.57 -9 -5 2 323.87 10.31 -9 -5 1 62.44 4.82 -9 -5 0 250.44 9.66 9 5 1 17.48 3.04 9 5 2 123.05 7.08 9 5 3 163.98 8.17 9 5 4 562.95 15.18 9 5 5 36.18 4.18 9 5 6 46.92 4.48 9 5 7 225.28 8.73 9 5 8 1.29 1.13 9 6 -5 92.51 4.54 -9 -6 5 79.76 3.55 9 6 -4 202.34 7.19 -9 -6 4 183.88 6.22 -9 -6 3 697.75 13.25 -9 -6 2 32.79 3.40 -9 -6 1 19.92 2.88 -9 -6 0 13.02 2.58 9 6 1 34.64 3.60 9 6 2 583.18 14.35 9 6 3 513.06 13.66 9 6 4 63.15 5.13 9 6 5 456.60 13.17 9 6 6 283.73 10.16 9 6 7 3.52 1.64 9 6 8 155.08 6.54 9 7 -4 33.85 2.65 9 7 -4 27.10 2.21 -9 -7 3 14.69 1.78 -9 -7 2 148.70 5.96 -9 -7 1 13.44 2.22 -9 -7 0 15.40 2.55 -9 -7 -1 23.34 3.21 9 7 2 164.41 7.07 9 7 3 2.30 1.90 9 7 3 1.50 1.34 9 7 4 813.92 17.32 9 7 4 909.12 17.21 9 7 5 151.52 7.11 9 7 5 168.74 7.53 9 7 6 28.06 3.24 9 7 7 13.36 2.31 9 7 8 11.61 1.87 9 8 -3 9.86 1.40 9 8 -2 69.71 4.02 -9 -8 1 7.80 1.46 9 8 -1 9.08 1.96 -9 -8 0 81.14 4.54 -9 -8 -1 106.27 5.54 -9 -8 -2 66.28 4.73 9 8 3 341.29 11.07 9 8 3 359.28 10.55 9 8 4 112.37 6.33 9 8 4 141.79 6.04 9 8 5 82.13 5.23 9 8 5 104.87 5.25 9 8 6 97.42 4.99 9 8 7 5.97 1.40 9 9 -1 52.59 3.21 9 9 0 44.88 3.32 9 9 1 128.10 5.77 -9 -9 -2 124.62 5.29 9 9 2 121.11 5.65 -9 -9 -3 117.56 5.55 9 9 3 110.37 5.11 9 9 4 45.07 3.77 9 9 5 85.59 4.87 -10 2 3 309.94 6.86 -10 2 2 26.35 2.14 -10 2 1 199.59 5.59 -10 1 4 106.28 4.42 -10 1 4 97.00 4.09 -10 1 3 21.64 2.22 -10 1 3 21.07 2.20 -10 1 2 120.35 5.06 -10 1 2 123.47 5.18 -10 1 1 61.01 3.64 -10 1 1 52.65 3.04 -10 1 1 61.64 3.71 -10 1 0 43.82 3.02 -10 1 0 38.00 2.71 -10 1 0 43.42 3.00 -10 1 -1 198.73 5.92 -10 1 -1 208.45 5.70 -10 1 -2 71.46 3.34 -10 0 5 95.64 3.74 -10 0 5 87.41 3.67 -10 0 4 25.09 2.34 -10 0 3 10.75 1.93 -10 0 2 105.23 4.26 -10 0 1 1.70 1.01 -10 0 0 149.77 5.67 -10 0 0 168.37 6.48 -10 0 -1 146.94 5.65 -10 0 -1 161.27 5.89 -10 0 -2 117.56 4.89 -10 0 -2 121.48 4.57 -10 0 -3 134.23 4.82 -10 -1 6 12.40 1.53 -10 -1 5 44.12 2.94 -10 -1 5 42.04 2.69 -10 -1 4 32.28 2.69 -10 -1 3 233.07 7.06 -10 -1 2 123.62 5.16 -10 -1 2 107.07 4.47 -10 -1 1 62.29 3.76 -10 -1 0 18.30 2.32 -10 -1 -1 222.18 7.42 -10 -1 -2 488.86 10.72 -10 -1 -3 86.46 4.35 -10 -1 -4 10.40 1.52 -10 -2 6 6.70 1.36 -10 -2 5 101.18 4.57 -10 -2 4 62.95 3.84 -10 -2 3 6.11 1.62 -10 -2 2 62.17 4.00 -10 -2 2 54.52 3.28 -10 -2 1 93.27 4.96 -10 -2 1 83.87 4.47 -10 -2 0 366.74 9.62 -10 -2 0 302.96 8.95 -10 -2 -1 39.08 3.43 -10 -2 -2 185.47 7.16 -10 -2 -3 59.49 3.99 -10 -2 -4 356.55 8.74 -10 -2 -5 73.66 3.50 -10 -3 6 111.94 4.31 -10 -3 5 10.31 1.75 -10 -3 4 114.07 5.23 -10 -3 3 20.40 2.52 -10 -3 2 78.05 4.77 -10 -3 1 146.73 6.59 -10 -3 0 770.18 14.92 -10 -3 -1 79.74 4.87 -10 -3 -2 151.60 6.43 10 3 3 250.21 9.83 10 3 4 13.77 2.61 10 3 5 12.49 2.28 -10 -3 -5 14.61 1.91 -10 -4 6 14.27 1.55 -10 -4 5 48.13 3.07 -10 -4 4 36.34 3.01 -10 -4 3 2.66 1.57 -10 -4 2 155.47 6.71 -10 -4 1 9.38 2.20 -10 -4 0 29.69 3.39 -10 -4 -1 1067.03 18.30 -10 -4 -2 184.34 7.56 10 4 2 179.97 8.55 -10 -4 -3 16.72 2.54 10 4 3 13.77 2.84 -10 -4 -4 30.83 2.92 10 4 4 28.51 3.61 10 4 5 46.79 4.20 10 4 6 40.55 3.53 -10 -4 -6 46.53 2.82 -10 -5 5 105.30 4.12 -10 -5 4 5.12 1.38 -10 -5 3 55.46 3.73 -10 -5 2 206.91 7.55 -10 -5 1 21.17 2.94 -10 -5 0 977.65 17.67 -10 -5 -1 85.63 5.44 -10 -5 -2 319.07 10.38 10 5 2 314.23 10.88 -10 -5 -3 322.56 10.32 10 5 3 301.41 10.70 -10 -5 -4 31.41 3.34 10 5 4 29.89 3.77 -10 -5 -5 76.10 4.61 10 5 5 63.61 4.85 10 5 6 108.34 5.80 10 5 7 3.20 1.17 -10 -6 4 331.88 7.19 -10 -6 3 25.61 2.42 -10 -6 2 4.01 1.45 -10 -6 1 12.50 2.19 -10 -6 0 45.48 3.91 -10 -6 -1 64.41 4.76 -10 -6 -2 678.51 14.96 -10 -6 -3 8.99 2.34 10 6 3 11.55 2.51 10 6 4 77.99 5.30 10 6 5 114.00 6.16 10 6 6 5.00 1.68 10 6 7 52.28 3.63 10 7 -3 16.23 1.76 -10 -7 2 12.35 1.69 -10 -7 1 13.93 2.05 -10 -7 0 67.34 4.35 -10 -7 -1 51.66 3.97 -10 -7 -2 46.12 3.97 -10 -7 -3 347.92 10.57 10 7 4 55.82 4.16 10 7 5 4.28 1.43 10 7 6 140.14 5.98 10 8 -1 47.29 3.20 -10 -8 0 59.86 3.51 10 8 0 57.39 3.85 -10 -8 -1 13.68 2.04 10 8 1 13.85 2.20 -10 -8 -2 98.27 5.08 10 8 2 94.08 4.95 -10 -8 -3 181.98 7.02 10 8 3 169.53 6.08 -10 -8 -4 99.00 5.29 -10 -8 -5 194.67 7.07 -11 -1 3 1.34 0.76 -11 -1 2 33.55 2.55 -11 -1 1 210.25 6.23 -11 -1 0 10.71 1.36 -11 -1 0 12.81 1.65 -11 -1 -1 122.26 4.27 -11 -2 2 88.54 3.66 -11 -2 1 122.46 4.21 -11 -2 0 123.15 4.55 -11 -2 -1 20.69 2.03 -11 -2 -2 5.54 1.18 -11 -2 -3 44.54 2.62 -11 -3 4 10.69 1.38 -11 -3 3 103.39 4.22 -11 -3 2 197.58 6.09 -11 -3 1 129.40 5.01 -11 -3 1 111.83 4.12 -11 -3 0 2.17 0.96 -11 -3 0 1.17 0.88 -11 -3 -1 42.39 2.99 -11 -3 -2 64.93 3.64 -11 -3 -3 2.26 0.98 -11 -4 3 30.38 2.43 -11 -4 2 301.43 7.73 -11 -4 1 365.62 8.83 -11 -4 1 317.91 6.93 -11 -4 0 361.95 9.00 -11 -4 -1 402.81 9.39 -11 -4 -2 19.25 2.07 -11 -4 -3 84.41 4.18 -11 -4 -4 57.48 3.16 -11 -5 3 6.56 1.20 -11 -5 2 217.10 6.48 -11 -5 1 886.76 13.86 -11 -5 0 268.71 7.98 -11 -5 -1 53.03 3.71 -11 -5 -2 315.76 8.58 -11 -5 -3 7.08 1.47 -11 -6 2 124.89 4.58 -11 -6 1 118.10 4.85 -11 -6 0 109.91 5.00 -11 -6 -1 73.71 4.27 -11 -6 -2 8.82 1.75 -11 -6 -3 13.36 1.94 -11 -7 0 146.99 5.23 -11 -7 -1 79.44 4.09 -11 -7 -2 110.79 4.93 -11 -7 -3 149.20 5.65 0 0 0 0.00 0.00 TITL YMR-200904 in P-1 REM P-1 (#2 in standard setting) CELL 1.54184 9.532952 9.640564 11.237357 73.5914 89.3418 70.1109 ZERR 2.00 0.000316 0.000285 0.000396 0.0029 0.0028 0.0029 LATT 1 SFAC C H N O Cl Mn UNIT 40.00 40.00 4.00 4.00 2.00 2.00 TREF HKLF 4 END _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 98249 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn -0.35654(3) 0.71114(3) 0.17267(3) 0.01641(16) Uani 1 1 d . . . . . O3 O 0.55327(19) 0.23813(18) 0.95181(16) 0.0230(4) Uani 1 1 d . . . . . O1 O -0.17020(18) 0.7056(2) 0.27969(16) 0.0257(4) Uani 1 1 d . . . . . O6 O -0.2006(2) 0.5540(2) 0.08381(17) 0.0276(4) Uani 1 1 d . . . . . H4 H -0.2302 0.4772 0.0836 0.041 Uiso 1 1 d R U . . . H3 H -0.1133 0.5072 0.1279 0.041 Uiso 1 1 d R U . . . O4 O 0.7164(2) 0.3263(2) 1.01680(16) 0.0292(4) Uani 1 1 d . . . . . O5 O -0.3280(2) 0.9120(2) 0.03452(18) 0.0325(4) Uani 1 1 d . . . . . H2 H -0.3973 0.9943 0.0375 0.049 Uiso 1 1 d R U . . . H1 H -0.3421 0.9071 -0.0387 0.049 Uiso 1 1 d R U . . . N1 N 0.4447(2) 0.4904(2) 0.75541(16) 0.0152(4) Uani 1 1 d . . . . . N2 N 0.5168(2) 1.1375(2) 0.72209(19) 0.0205(4) Uani 1 1 d . . . . . O2 O 0.0199(2) 0.5234(3) 0.2339(2) 0.0506(6) Uani 1 1 d . . . . . C1 C 0.5538(2) 0.4843(2) 0.83378(19) 0.0156(4) Uani 1 1 d . . . . . C6 C 0.2678(2) 0.6227(2) 0.57229(19) 0.0165(4) Uani 1 1 d . . . . . C2 C 0.6058(2) 0.6043(2) 0.8212(2) 0.0174(4) Uani 1 1 d . . . . . H2A H 0.6859 0.5932 0.8740 0.021 Uiso 1 1 calc R U . . . C3 C 0.5360(2) 0.7428(2) 0.7277(2) 0.0161(4) Uani 1 1 d . . . . . C5 C 0.3794(2) 0.6228(2) 0.6627(2) 0.0157(4) Uani 1 1 d . . . . . C17 C 0.6143(2) 0.3374(2) 0.9429(2) 0.0173(4) Uani 1 1 d . . . . . C11 C 0.3049(2) 0.5036(3) 0.5180(2) 0.0188(4) Uani 1 1 d . . . . . H11A H 0.3967 0.4232 0.5419 0.023 Uiso 1 1 calc R U . . . O7 O 0.8668(3) 0.0522(3) 1.2045(3) 0.0656(8) Uani 1 1 d G . . . . H6 H 0.8003 0.1288 1.1540 0.098 Uiso 1 1 d G U . . . H5 H 0.8756 -0.0296 1.1857 0.098 Uiso 1 1 d G U . . . C4 C 0.4197(2) 0.7525(2) 0.6495(2) 0.0183(4) Uani 1 1 d . . . . . H4A H 0.3687 0.8447 0.5886 0.022 Uiso 1 1 calc R U . . . C12 C 0.5849(2) 0.8757(2) 0.71723(19) 0.0170(4) Uani 1 1 d . . . . . C10 C 0.2062(3) 0.5038(3) 0.4287(2) 0.0201(5) Uani 1 1 d . . . . . H10A H 0.2329 0.4242 0.3923 0.024 Uiso 1 1 calc R U . . . C16 C 0.4800(2) 1.0164(3) 0.7183(2) 0.0195(4) Uani 1 1 d . . . . . H16A H 0.3793 1.0271 0.7163 0.023 Uiso 1 1 calc R U . . . C9 C 0.0677(2) 0.6215(3) 0.3928(2) 0.0183(4) Uani 1 1 d . . . . . C8 C 0.0285(3) 0.7395(3) 0.4488(2) 0.0224(5) Uani 1 1 d . . . . . H8A H -0.0650 0.8175 0.4270 0.027 Uiso 1 1 calc R U . . . C7 C 0.1281(3) 0.7412(3) 0.5369(2) 0.0226(5) Uani 1 1 d . . . . . H7A H 0.1020 0.8216 0.5726 0.027 Uiso 1 1 calc R U . . . C18 C -0.0355(3) 0.6157(3) 0.2950(2) 0.0219(5) Uani 1 1 d . . . . . C13 C 0.7350(3) 0.8619(3) 0.7155(2) 0.0238(5) Uani 1 1 d . . . . . H13A H 0.8087 0.7685 0.7170 0.029 Uiso 1 1 calc R U . . . C15 C 0.6612(3) 1.1235(3) 0.7167(2) 0.0234(5) Uani 1 1 d . . . . . H15A H 0.6877 1.2079 0.7167 0.028 Uiso 1 1 calc R U . . . C14 C 0.7726(3) 0.9898(3) 0.7113(2) 0.0267(5) Uani 1 1 d . . . . . H14A H 0.8712 0.9856 0.7049 0.032 Uiso 1 1 calc R U . . . O8 O -0.0347(4) 0.8373(7) 0.0149(6) 0.166(3) Uani 1 1 d G . . . . H7 H 0.0424 0.7576 0.0460 0.250 Uiso 1 1 d G U . . . H8 H -0.0149 0.8928 -0.0519 0.250 Uiso 1 1 d G 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 0.0141(2) 0.0149(2) 0.0206(2) -0.00645(15) -0.00304(14) -0.00443(15) O3 0.0253(8) 0.0162(8) 0.0260(8) -0.0014(6) -0.0088(7) -0.0090(7) O1 0.0157(8) 0.0312(9) 0.0302(9) -0.0135(7) -0.0057(7) -0.0044(7) O6 0.0225(9) 0.0295(9) 0.0331(10) -0.0176(8) -0.0048(7) -0.0051(7) O4 0.0295(9) 0.0255(9) 0.0287(9) 0.0009(7) -0.0168(7) -0.0115(7) O5 0.0300(10) 0.0229(9) 0.0363(10) 0.0000(7) 0.0033(8) -0.0062(7) N1 0.0156(8) 0.0147(8) 0.0154(9) -0.0054(7) -0.0014(7) -0.0046(7) N2 0.0189(9) 0.0166(9) 0.0279(10) -0.0094(8) 0.0010(8) -0.0061(7) O2 0.0251(10) 0.0713(15) 0.0579(14) -0.0498(12) -0.0150(9) 0.0054(10) C1 0.0147(10) 0.0167(10) 0.0153(10) -0.0070(8) -0.0017(8) -0.0035(8) C6 0.0166(10) 0.0172(10) 0.0150(10) -0.0025(8) -0.0028(8) -0.0067(8) C2 0.0158(10) 0.0196(11) 0.0180(10) -0.0069(8) -0.0025(8) -0.0064(8) C3 0.0157(10) 0.0170(10) 0.0183(10) -0.0087(8) 0.0026(8) -0.0062(8) C5 0.0142(10) 0.0160(10) 0.0164(10) -0.0052(8) -0.0010(8) -0.0043(8) C17 0.0155(10) 0.0154(10) 0.0188(10) -0.0054(8) -0.0030(8) -0.0026(8) C11 0.0141(10) 0.0197(10) 0.0207(10) -0.0064(8) -0.0029(8) -0.0030(8) O7 0.0511(15) 0.0477(14) 0.0791(19) 0.0071(13) -0.0264(14) -0.0138(12) C4 0.0188(10) 0.0154(10) 0.0181(10) -0.0032(8) -0.0027(8) -0.0042(8) C12 0.0179(10) 0.0167(10) 0.0173(10) -0.0056(8) 0.0004(8) -0.0065(8) C10 0.0185(11) 0.0237(11) 0.0204(11) -0.0106(9) -0.0005(8) -0.0066(9) C16 0.0155(10) 0.0187(11) 0.0259(11) -0.0089(9) 0.0014(8) -0.0063(8) C9 0.0172(10) 0.0241(11) 0.0150(10) -0.0054(8) -0.0016(8) -0.0091(9) C8 0.0159(10) 0.0212(11) 0.0258(11) -0.0075(9) -0.0055(9) -0.0003(9) C7 0.0205(11) 0.0193(11) 0.0266(12) -0.0099(9) -0.0047(9) -0.0027(9) C18 0.0179(11) 0.0278(12) 0.0215(11) -0.0091(9) -0.0033(9) -0.0083(9) C13 0.0173(11) 0.0207(11) 0.0350(13) -0.0129(9) 0.0048(9) -0.0048(9) C15 0.0265(12) 0.0204(11) 0.0288(12) -0.0097(9) 0.0049(9) -0.0131(9) C14 0.0174(11) 0.0293(12) 0.0392(14) -0.0139(11) 0.0074(10) -0.0125(10) O8 0.0434(18) 0.166(4) 0.167(5) 0.076(4) 0.051(2) 0.011(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mn1 O3 169.42(7) . 2_566 ? O1 Mn1 O6 89.03(7) . . ? O3 Mn1 O6 95.52(6) 2_566 . ? O1 Mn1 O5 85.98(7) . . ? O3 Mn1 O5 84.43(7) 2_566 . ? O6 Mn1 O5 90.61(7) . . ? O1 Mn1 N2 89.76(7) . 2_576 ? O3 Mn1 N2 86.28(7) 2_566 2_576 ? O6 Mn1 N2 176.17(7) . 2_576 ? O5 Mn1 N2 92.93(7) . 2_576 ? O1 Mn1 N1 117.06(7) . 2_566 ? O3 Mn1 N1 73.05(6) 2_566 2_566 ? O6 Mn1 N1 83.60(7) . 2_566 ? O5 Mn1 N1 156.01(7) . 2_566 ? N2 Mn1 N1 93.72(6) 2_576 2_566 ? C17 O3 Mn1 120.50(13) . 2_566 ? C18 O1 Mn1 129.48(15) . . ? C1 N1 C5 118.27(18) . . ? C1 N1 Mn1 112.97(13) . 2_566 ? C5 N1 Mn1 127.10(14) . 2_566 ? C15 N2 C16 117.65(19) . . ? C15 N2 Mn1 122.82(15) . 2_576 ? C16 N2 Mn1 112.89(15) . 2_576 ? N1 C1 C2 123.20(19) . . ? N1 C1 C17 115.99(18) . . ? C2 C1 C17 120.77(19) . . ? C11 C6 C7 119.0(2) . . ? C11 C6 C5 118.90(19) . . ? C7 C6 C5 122.05(19) . . ? C1 C2 C3 118.7(2) . . ? C4 C3 C2 118.50(19) . . ? C4 C3 C12 122.03(19) . . ? C2 C3 C12 119.45(19) . . ? N1 C5 C4 121.53(19) . . ? N1 C5 C6 117.15(18) . . ? C4 C5 C6 121.27(19) . . ? O4 C17 O3 125.4(2) . . ? O4 C17 C1 118.05(19) . . ? O3 C17 C1 116.50(18) . . ? C10 C11 C6 120.4(2) . . ? C3 C4 C5 119.59(19) . . ? C16 C12 C13 118.2(2) . . ? C16 C12 C3 119.5(2) . . ? C13 C12 C3 122.2(2) . . ? C11 C10 C9 120.8(2) . . ? N2 C16 C12 123.2(2) . . ? C10 C9 C8 119.1(2) . . ? C10 C9 C18 118.5(2) . . ? C8 C9 C18 122.4(2) . . ? C7 C8 C9 120.3(2) . . ? C8 C7 C6 120.3(2) . . ? O2 C18 O1 124.9(2) . . ? O2 C18 C9 117.2(2) . . ? O1 C18 C9 117.9(2) . . ? C14 C13 C12 118.8(2) . . ? N2 C15 C14 123.1(2) . . ? C15 C14 C13 118.9(2) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O1 2.1337(17) . ? Mn1 O3 2.1824(16) 2_566 ? Mn1 O6 2.1889(17) . ? Mn1 O5 2.2098(17) . ? Mn1 N2 2.2975(19) 2_576 ? Mn1 N1 2.3119(18) 2_566 ? O3 C17 1.260(3) . ? O3 Mn1 2.1825(16) 2_566 ? O1 C18 1.262(3) . ? O4 C17 1.244(3) . ? N1 C1 1.345(3) . ? N1 C5 1.351(3) . ? N1 Mn1 2.3119(18) 2_566 ? N2 C15 1.339(3) . ? N2 C16 1.340(3) . ? N2 Mn1 2.2975(19) 2_576 ? O2 C18 1.249(3) . ? C1 C2 1.379(3) . ? C1 C17 1.523(3) . ? C6 C11 1.389(3) . ? C6 C7 1.399(3) . ? C6 C5 1.480(3) . ? C2 C3 1.396(3) . ? C3 C4 1.384(3) . ? C3 C12 1.480(3) . ? C5 C4 1.398(3) . ? C11 C10 1.382(3) . ? C12 C16 1.388(3) . ? C12 C13 1.392(3) . ? C10 C9 1.388(3) . ? C9 C8 1.392(3) . ? C9 C18 1.508(3) . ? C8 C7 1.388(3) . ? C13 C14 1.385(3) . ? C15 C14 1.380(3) . ? 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 C5 N1 C1 C2 -2.5(3) . . . . ? Mn1 N1 C1 C2 -168.85(17) 2_566 . . . ? C5 N1 C1 C17 175.03(18) . . . . ? Mn1 N1 C1 C17 8.7(2) 2_566 . . . ? N1 C1 C2 C3 4.3(3) . . . . ? C17 C1 C2 C3 -173.16(19) . . . . ? C1 C2 C3 C4 -1.6(3) . . . . ? C1 C2 C3 C12 176.68(19) . . . . ? C1 N1 C5 C4 -1.9(3) . . . . ? Mn1 N1 C5 C4 162.29(15) 2_566 . . . ? C1 N1 C5 C6 175.56(18) . . . . ? Mn1 N1 C5 C6 -20.2(3) 2_566 . . . ? C11 C6 C5 N1 -49.5(3) . . . . ? C7 C6 C5 N1 132.5(2) . . . . ? C11 C6 C5 C4 127.9(2) . . . . ? C7 C6 C5 C4 -50.0(3) . . . . ? Mn1 O3 C17 O4 172.17(18) 2_566 . . . ? Mn1 O3 C17 C1 -6.2(3) 2_566 . . . ? N1 C1 C17 O4 179.2(2) . . . . ? C2 C1 C17 O4 -3.2(3) . . . . ? N1 C1 C17 O3 -2.3(3) . . . . ? C2 C1 C17 O3 175.3(2) . . . . ? C7 C6 C11 C10 1.2(3) . . . . ? C5 C6 C11 C10 -176.9(2) . . . . ? C2 C3 C4 C5 -2.6(3) . . . . ? C12 C3 C4 C5 179.25(19) . . . . ? N1 C5 C4 C3 4.4(3) . . . . ? C6 C5 C4 C3 -172.9(2) . . . . ? C4 C3 C12 C16 52.9(3) . . . . ? C2 C3 C12 C16 -125.3(2) . . . . ? C4 C3 C12 C13 -131.9(2) . . . . ? C2 C3 C12 C13 49.9(3) . . . . ? C6 C11 C10 C9 -0.9(3) . . . . ? C15 N2 C16 C12 4.3(3) . . . . ? Mn1 N2 C16 C12 -148.02(18) 2_576 . . . ? C13 C12 C16 N2 -2.4(3) . . . . ? C3 C12 C16 N2 173.0(2) . . . . ? C11 C10 C9 C8 -0.6(3) . . . . ? C11 C10 C9 C18 -179.9(2) . . . . ? C10 C9 C8 C7 1.7(3) . . . . ? C18 C9 C8 C7 -179.0(2) . . . . ? C9 C8 C7 C6 -1.4(4) . . . . ? C11 C6 C7 C8 0.0(3) . . . . ? C5 C6 C7 C8 177.9(2) . . . . ? Mn1 O1 C18 O2 11.0(4) . . . . ? Mn1 O1 C18 C9 -170.12(14) . . . . ? C10 C9 C18 O2 -14.0(3) . . . . ? C8 C9 C18 O2 166.6(2) . . . . ? C10 C9 C18 O1 167.0(2) . . . . ? C8 C9 C18 O1 -12.3(3) . . . . ? C16 C12 C13 C14 -1.8(3) . . . . ? C3 C12 C13 C14 -177.0(2) . . . . ? C16 N2 C15 C14 -2.0(4) . . . . ? Mn1 N2 C15 C14 147.4(2) 2_576 . . . ? N2 C15 C14 C13 -2.1(4) . . . . ? C12 C13 C14 C15 3.9(4) . . . . ?