#------------------------------------------------------------------------------ #$Date: 2018-01-16 03:47:59 +0200 (Tue, 16 Jan 2018) $ #$Revision: 205233 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/11/7121141.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_7121141 loop_ _publ_author_name 'Yang, Yang' 'Gao, Chaoying' 'Tian, Hong-Rui' 'Ai, Jing' 'Min, Xue' 'Sun, Zhong-Ming' _publ_section_title ; A highly stable MnII phosphonate as highly efficient catalyst for CO2 fixation under ambient conditions ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C7CC09867G _journal_year 2018 _chemical_formula_moiety '0.03(C90 H116.93 Mn18 N18 O90 P18)' _chemical_formula_sum 'C2.5 H4.25 Mn0.5 N0.5 O2.75 P0.5' _chemical_formula_weight 128.24 _space_group_crystal_system trigonal _space_group_IT_number 148 _space_group_name_Hall '-R 3' _space_group_name_H-M_alt 'R -3' _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _atom_sites_solution_hydrogens mixed _audit_creation_date 2017-06-24 _audit_creation_method ; Olex2 1.2-beta (compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337) ; _audit_update_record ; 2017-07-29 deposited with the CCDC. 2018-01-15 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 36 _cell_length_a 28.9848(19) _cell_length_b 28.9848(19) _cell_length_c 5.5266(7) _cell_measurement_reflns_used 1738 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 24.96 _cell_measurement_theta_min 2.43 _cell_volume 4021.0(6) _computing_cell_refinement 'SAINT v8.34A (Bruker, 2013)' _computing_data_reduction 'SAINT v8.34A (Bruker, 2013)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0691 _diffrn_reflns_av_unetI/netI 0.0542 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -4 _diffrn_reflns_number 8289 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.041 _diffrn_reflns_theta_min 2.434 _exptl_absorpt_coefficient_mu 1.652 _exptl_absorpt_correction_T_max 0.7453 _exptl_absorpt_correction_T_min 0.6229 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1155 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.8358. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.907 _exptl_crystal_description block _exptl_crystal_F_000 2330 _refine_diff_density_max 2.354 _refine_diff_density_min -0.675 _refine_diff_density_rms 0.145 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.088 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 132 _refine_ls_number_reflns 1763 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.088 _refine_ls_R_factor_all 0.0668 _refine_ls_R_factor_gt 0.0574 _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^)+(0.0802P)^2^+52.8081P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1628 _refine_ls_wR_factor_ref 0.1686 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1475 _reflns_number_total 1763 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; mn.res created by SHELXL-2014/7 TITL 1 in R-3 CELL 0.71073 28.9848 28.9848 5.5266 90 90 120 ZERR 36 0.0019 0.0019 0.0007 0 0 0 LATT 3 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SFAC C H N O P Mn UNIT 90 152.94 18 98.94 18 18 EADP C2 C2' EADP C3 C3' EADP C4 C4' EADP C5 C5' L.S. 100 0 0 PLAN 10 TEMP 0 FREE C3 C4 FREE C3' C4' BOND ABIN fmap 2 acta OMIT -1 2 0 REM REM REM WGHT 0.080200 52.808098 FVAR 0.07192 0.49615 MN1 6 0.810915 0.847833 0.165840 11.00000 0.02731 0.02435 = 0.01335 0.00003 0.00092 0.01847 P1 5 0.539613 0.713362 0.342601 11.00000 0.01628 0.01402 = 0.01107 -0.00024 0.00032 0.00672 N1 3 0.720808 0.792436 0.195779 11.00000 0.02242 0.03840 = 0.03128 -0.00499 0.00068 0.01569 O1 4 0.527006 0.757775 0.306813 11.00000 0.03202 0.02480 = 0.01879 0.00110 0.00091 0.01980 O2 4 0.511090 0.668685 0.163178 11.00000 0.02598 0.02071 = 0.02082 -0.00545 -0.00125 0.00377 O3 4 0.531997 0.694923 0.605780 11.00000 0.02488 0.01804 = 0.01483 0.00433 0.00196 0.00689 O1W 4 0.803056 0.887775 -0.148836 11.00000 0.10148 0.05317 = 0.01510 0.00334 0.00551 0.06140 AFIX 7 H1WA 2 0.831556 0.901235 -0.235887 11.00000 -1.50000 H1WB 2 0.797697 0.913516 -0.104086 11.00000 -1.50000 AFIX 0 O2W 4 0.904266 0.914511 0.130010 11.00000 0.05580 0.06874 = 0.14411 -0.02247 0.00880 0.02344 C1 1 0.610805 0.742549 0.283916 11.00000 0.02145 0.01999 = 0.01626 -0.00287 0.00064 0.01100 PART 1 AFIX 13 H1 2 0.613290 0.713559 0.205328 21.00000 -1.20000 AFIX 0 C2 1 0.635718 0.785200 0.115431 21.00000 0.02012 0.03813 = 0.01586 0.00204 -0.00477 0.01175 AFIX 43 H2 2 0.615680 0.797583 0.036495 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C2' 1 0.631724 0.750245 0.054963 -21.00000 0.02012 0.03813 = 0.01586 0.00204 -0.00477 0.01175 AFIX 43 H2' 2 0.609351 0.739177 -0.079165 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C3 1 0.689559 0.808249 0.068830 21.00000 0.02384 0.03392 = 0.01586 0.00186 0.00296 0.01007 AFIX 43 H3 2 0.705127 0.834631 -0.048661 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C3' 1 0.686295 0.774567 0.025154 -21.00000 0.02384 0.03392 = 0.01586 0.00186 0.00296 0.01007 AFIX 43 H3' 2 0.699033 0.778270 -0.132246 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C4 1 0.700121 0.781256 0.432495 21.00000 0.02606 0.04992 = 0.03093 0.00801 -0.00120 0.01645 AFIX 43 H4 2 0.723391 0.790841 0.562997 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C4' 1 0.696732 0.753212 0.341238 -21.00000 0.02606 0.04992 = 0.03093 0.00801 -0.00120 0.01645 AFIX 43 H4' 2 0.716749 0.739942 0.412980 -21.00000 -1.20000 AFIX 0 PART 0 PART 1 C5 1 0.645034 0.755915 0.475478 21.00000 0.03215 0.03868 = 0.02412 0.00430 0.00207 0.01865 AFIX 43 H5 2 0.631946 0.748289 0.632803 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C5' 1 0.644247 0.729355 0.399432 -21.00000 0.03215 0.03868 = 0.02412 0.00430 0.00207 0.01865 AFIX 43 H5' 2 0.630835 0.703557 0.520180 -21.00000 -1.20000 AFIX 0 HKLF 4 REM 1 in R-3 REM R1 = 0.0574 for 1475 Fo > 4sig(Fo) and 0.0668 for all 1763 data REM 132 parameters refined using 0 restraints END WGHT 0.0801 52.7921 REM Highest difference peak 2.354, deepest hole -0.675, 1-sigma level 0.145 Q1 1 0.9307 0.9341 -0.3884 11.00000 0.05 2.35 Q2 1 0.9155 0.9002 0.2981 11.00000 0.05 0.71 Q3 1 0.6993 0.7591 0.4395 11.00000 0.05 0.49 Q4 1 0.6479 0.7767 0.4326 11.00000 0.05 0.38 Q5 1 0.6232 0.7679 0.0328 11.00000 0.05 0.35 Q6 1 0.6697 0.7902 0.0236 11.00000 0.05 0.34 Q7 1 0.8010 0.8850 -0.3108 11.00000 0.05 0.34 Q8 1 0.6521 0.7930 0.6613 11.00000 0.05 0.34 Q9 1 0.6384 0.7324 0.5096 11.00000 0.05 0.33 Q10 1 0.9471 0.9240 0.4541 11.00000 0.05 0.32 REM The information below was added by Olex2. REM REM R1 = 0.0574 for 1475 Fo > 4sig(Fo) and 0.0668 for all 8292 data REM n/a parameters refined using n/a restraints REM Highest difference peak 2.35, deepest hole -0.67 REM Mean Shift 0, Max Shift 0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0668 REM R1_gt = 0.0574 REM wR_ref = 0.1686 REM GOOF = 1.088 REM Shift_max = 0.001 REM Shift_mean = 0 REM Reflections_all = 8292 REM Reflections_gt = 1475 REM Parameters = n/a REM Hole = -0.67 REM Peak = 2.35 REM Flack = n/a ; _cod_data_source_file c7cc09867g2.cif _cod_data_source_block mn _cod_original_cell_volume 4021.0(7) _cod_original_formula_sum 'C2.50 H4.25 Mn0.50 N0.50 O2.75 P0.50' _cod_database_code 7121141 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H,H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C2) = Uanis(C2') Uanis(C3) = Uanis(C3') Uanis(C4) = Uanis(C4') Uanis(C5) = Uanis(C5') 3. Others Sof(C2')=Sof(H2')=Sof(C3')=Sof(H3')=Sof(C4')=Sof(H4')=Sof(C5')=Sof(H5')=1- FVAR(1) Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(1) 4.a Rotating group: O1W(H1WA,H1WB) 4.b Ternary CH refined with riding coordinates: C1(H1) 4.c Aromatic/amide H refined with riding coordinates: C2(H2), C2'(H2'), C3(H3), C3'(H3'), C4(H4), C4'(H4'), C5(H5), C5'(H5') ; _shelx_fab_file ; 0 0 3 -0.9681 0.2605 0 0 6 2.3122 -0.2160 0 1 -4 -0.1659 0.1151 0 1 -1 -2.6547 0.3827 0 1 2 4.1421 -0.0296 0 1 5 0.3882 0.3372 0 2 -5 0.3000 -0.3229 0 2 -2 3.8238 0.0355 0 2 1 -2.2450 -0.3734 0 2 4 -0.1500 -0.1015 0 3 -6 2.2754 0.1840 0 3 -3 -0.7609 -0.2315 0 3 0 3.6784 0.0001 0 3 3 -0.7709 0.2260 0 3 6 2.2534 -0.1987 0 4 -4 -0.0781 0.0396 0 4 -1 -0.7428 0.3350 0 4 2 2.8015 -0.0517 0 4 5 0.0595 0.2873 0 5 -5 -0.2374 -0.2278 0 5 -2 1.9550 0.0741 0 5 1 0.0304 -0.3142 0 5 4 -0.0659 -0.0251 0 6 -6 2.0799 0.0780 0 6 -3 -0.3747 -0.1685 0 6 0 0.5399 -0.0007 0 6 3 -0.3984 0.1299 0 6 6 1.9453 -0.1784 0 7 -4 0.0984 -0.0938 0 7 -1 1.9412 0.2471 0 7 2 0.9669 -0.0845 0 7 5 -0.3054 0.2213 0 8 -5 -0.8869 -0.0877 0 8 -2 -0.1054 0.1285 0 8 1 2.1902 -0.2234 0 8 4 -0.0227 0.0514 0 9 -6 1.5303 -0.0744 0 9 -3 -0.3205 -0.1136 0 9 0 -1.7706 -0.0074 0 9 3 -0.1891 0.0070 0 9 6 1.2537 -0.1849 0 10 -4 0.3173 -0.2112 0 10 -1 3.2472 0.1565 0 10 2 -0.0554 -0.1096 0 10 5 -0.3188 0.1836 0 11 -5 -1.2325 0.0244 0 11 -2 -0.9610 0.1656 0 11 1 2.5785 -0.1188 0 11 4 -0.1368 0.0691 0 12 -6 0.6081 -0.2021 0 12 -3 -0.8336 -0.0969 0 12 0 -1.6771 -0.0229 0 12 3 -0.1890 -0.0934 0 12 6 0.3374 -0.2159 0 13 -4 0.4856 -0.2415 0 13 -1 2.3525 0.0983 0 13 2 0.0701 -0.1125 0 13 5 0.0558 0.1914 0 14 -5 -1.1023 0.0476 0 14 -2 -0.3976 0.1561 0 14 1 1.2562 -0.0170 0 14 4 -0.3873 0.0081 0 15 -3 -1.5394 -0.1205 0 15 0 0.2189 -0.0364 0 15 3 -0.1638 -0.1351 0 16 -4 0.4887 -0.1642 0 16 -1 0.3596 0.0790 0 16 2 0.6550 -0.0814 0 16 5 0.4720 0.2307 0 17 -5 -0.6563 -0.0195 0 17 -2 0.5759 0.0938 0 17 1 -0.3192 0.0638 0 17 4 -0.5565 -0.1025 0 18 -3 -1.7626 -0.1596 0 18 0 1.9618 -0.0249 0 18 3 0.0439 -0.1147 0 19 -4 0.2914 -0.0245 0 19 -1 -0.9077 0.0735 0 19 2 0.8739 -0.0107 0 19 5 0.5368 0.2687 0 20 -5 -0.2096 -0.1148 0 20 -2 0.8273 -0.0005 0 20 1 -0.8173 0.1099 0 20 4 -0.3907 -0.2030 0 21 -3 -1.1954 -0.1808 0 21 0 2.1341 0.0277 0 21 3 0.2840 -0.0582 0 22 -4 0.0176 0.0986 0 22 -1 -0.6063 0.0477 0 22 2 0.5624 0.0899 0 23 -2 0.1705 -0.0927 0 23 1 -0.1637 0.1230 0 23 4 0.1268 -0.2395 0 24 -3 -0.2224 -0.1649 0 24 0 0.9393 0.1084 0 24 3 0.2824 -0.0012 0 25 -4 -0.1212 0.1470 0 25 -1 0.5725 -0.0119 0 25 2 0.1691 0.1903 0 26 -2 -0.6286 -0.1543 0 26 1 0.7016 0.1226 0 27 -3 0.4448 -0.1187 0 27 0 -0.3618 0.1758 0 27 3 -0.0011 0.0334 0 28 -1 1.3377 -0.0874 0 28 2 0.1027 0.2513 0 29 -2 -0.7711 -0.1739 0 29 1 0.9319 0.1306 0 30 0 -0.8107 0.1881 1 1 -6 2.3029 0.2079 1 1 -3 -0.9151 -0.2496 1 1 3 -0.8764 0.2496 1 1 6 2.2946 -0.2072 1 2 -4 -0.0850 0.0860 1 2 -1 -1.8712 0.3640 1 2 2 3.4956 -0.0397 1 2 5 0.2648 0.3129 1 3 -5 0.0030 -0.2842 1 3 -2 3.0601 0.0520 1 3 1 -1.0771 -0.3453 1 3 4 -0.1947 -0.0617 1 4 -6 2.2349 0.1436 1 4 -3 -0.7144 -0.1984 1 4 0 2.0768 -0.0018 1 4 3 -0.4034 0.1827 1 4 6 2.1051 -0.1790 1 5 -4 0.1893 -0.0216 1 5 -1 0.5637 0.2948 1 5 2 1.5757 -0.0693 1 5 5 -0.0439 0.2457 1 6 -5 -0.7318 -0.1625 1 6 -2 1.0875 0.1016 1 6 1 1.4928 -0.2666 1 6 4 -0.2642 0.0266 1 7 -6 1.9158 0.0121 1 7 -3 -0.6061 -0.1339 1 7 0 -0.9100 -0.0062 1 7 3 0.0832 0.0675 1 7 6 1.5688 -0.1654 1 8 -4 0.5039 -0.1540 1 8 -1 2.6507 0.2023 1 8 2 -0.0960 -0.0985 1 8 5 -0.1779 0.1861 1 9 -5 -1.3169 -0.0280 1 9 -2 -0.3705 0.1513 1 9 1 2.9302 -0.1671 1 9 4 -0.3853 0.0840 1 10 -6 1.1746 -0.1360 1 10 -3 -0.8847 -0.0935 1 10 0 -2.0595 -0.0172 1 10 3 0.2354 -0.0517 1 10 6 0.7084 -0.1816 1 11 -4 0.6924 -0.2355 1 11 -1 2.8028 0.1248 1 11 2 -0.5252 -0.1110 1 11 5 0.0441 0.1665 1 12 -5 -1.3891 0.0478 1 12 -2 -0.5053 0.1668 1 12 1 2.3297 -0.0643 1 12 4 -0.5623 0.0674 1 13 -6 0.1615 -0.2263 1 13 -3 -1.4433 -0.0935 1 13 0 -0.8726 -0.0319 1 13 3 0.1452 -0.1287 1 13 6 -0.1476 -0.2133 1 14 -4 0.6533 -0.2172 1 14 -1 1.2163 0.0853 1 14 2 0.0375 -0.0954 1 14 5 0.4431 0.1881 1 15 -5 -0.9820 0.0293 1 15 -2 0.2468 0.1289 1 15 1 0.6132 0.0263 1 15 4 -0.7050 -0.0191 1 16 -3 -1.7779 -0.1226 1 16 0 1.1720 -0.0337 1 16 3 0.1261 -0.1411 1 17 -4 0.4008 -0.1100 1 17 -1 -0.4960 0.0739 1 17 2 0.6267 -0.0450 1 17 5 0.6407 0.2267 1 18 -5 -0.4335 -0.0538 1 18 -2 0.7805 0.0470 1 18 1 -0.5831 0.0904 1 18 4 -0.6274 -0.1297 1 19 -3 -1.4630 -0.1526 1 19 0 2.1909 -0.0019 1 19 3 0.2815 -0.0992 1 20 -4 0.0781 0.0234 1 20 -1 -0.9191 0.0579 1 20 2 0.6218 0.0375 1 20 5 0.4236 0.2492 1 21 -2 0.4630 -0.0479 1 21 1 -0.4730 0.1220 1 21 4 -0.2183 -0.2043 1 22 -3 -0.6088 -0.1576 1 22 0 1.5701 0.0664 1 22 3 0.3952 -0.0358 1 23 -4 -0.1134 0.1121 1 23 -1 -0.0449 0.0113 1 23 2 0.2162 0.1335 1 24 -2 -0.3388 -0.1223 1 24 1 0.3918 0.1310 1 24 4 0.3706 -0.2050 1 25 -3 0.2046 -0.1308 1 25 0 0.1979 0.1434 1 25 3 0.2423 0.0163 1 26 -1 1.0002 -0.0623 1 26 2 -0.0310 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-0.0508 15 20 1 -0.0297 0.1569 16 1 -3 -0.2845 0.1223 16 1 0 1.2667 0.0356 16 1 3 -1.6919 0.1511 16 2 -4 -0.2379 0.1356 16 2 -1 -0.5797 -0.0641 16 2 2 0.4809 -0.0935 16 2 5 -0.5754 0.0333 16 3 -5 0.1715 -0.2694 16 3 -2 1.1665 0.0643 16 3 1 -0.2311 -0.0754 16 3 4 0.4304 0.0698 16 4 -3 -0.3416 0.0893 16 4 0 1.9225 0.0218 16 4 3 -1.7395 0.1682 16 5 -4 -0.0874 0.1787 16 5 -1 -0.8526 -0.0810 16 5 2 0.8107 -0.0417 16 5 5 -0.4155 0.0777 16 6 -5 -0.1053 -0.2198 16 6 -2 0.6972 0.0158 16 6 1 -0.4891 -0.0625 16 6 4 0.5564 -0.0157 16 7 -3 0.1793 0.0830 16 7 0 1.8957 -0.0077 16 7 3 -1.5762 0.1335 16 8 -4 -0.1852 0.1439 16 8 -1 -0.4412 -0.0752 16 8 2 0.8067 0.0047 16 9 -2 -0.1681 -0.0500 16 9 1 -0.3066 -0.0280 16 9 4 0.5144 -0.0658 16 10 -3 0.7247 0.0982 16 10 0 1.4820 -0.0416 16 10 3 -0.9622 0.0762 16 11 -4 -0.2324 0.0742 16 11 -1 -0.0486 -0.0661 16 11 2 0.3530 0.0217 16 12 -2 -0.6351 -0.0949 16 12 1 0.0571 0.0293 16 12 4 0.1815 -0.0828 16 13 -3 0.7827 0.1053 16 13 0 1.1572 -0.0602 16 13 3 -0.1068 0.0328 16 14 -1 -0.1806 -0.0766 16 14 2 -0.2238 0.0035 16 15 -2 -0.4065 -0.0900 16 15 1 0.2104 0.0932 16 16 -3 0.3601 0.0848 16 16 0 1.1419 -0.0510 16 16 3 0.4847 0.0192 16 17 -1 -0.7233 -0.1087 16 17 2 -0.4839 -0.0315 16 18 -2 0.1357 -0.0425 16 18 1 0.0057 0.1380 16 19 0 1.2346 -0.0205 17 1 -5 0.4526 -0.2683 17 1 -2 1.0092 0.0564 17 1 1 -0.3953 -0.0780 17 1 4 0.4194 0.0859 17 2 -3 -0.2110 0.0971 17 2 0 2.0071 0.0254 17 2 3 -1.7976 0.1790 17 3 -4 -0.2119 0.1973 17 3 -1 -0.9472 -0.0882 17 3 2 0.8739 -0.0477 17 3 5 -0.4018 0.0889 17 4 -5 0.1303 -0.2756 17 4 -2 0.9918 0.0193 17 4 1 -0.6892 -0.0739 17 4 4 0.5043 -0.0163 17 5 -3 0.0260 0.0697 17 5 0 2.1314 -0.0020 17 5 3 -1.7340 0.1767 17 6 -4 -0.1350 0.2034 17 6 -1 -0.6995 -0.0864 17 6 2 0.9763 0.0031 17 6 5 -0.3215 0.1103 17 7 -2 0.2581 -0.0439 17 7 1 -0.5387 -0.0518 17 7 4 0.5620 -0.0838 17 8 -3 0.5505 0.0749 17 8 0 1.7111 -0.0417 17 8 3 -1.3009 0.1264 17 9 -4 -0.1707 0.1410 17 9 -1 -0.1641 -0.0697 17 9 2 0.6699 0.0342 17 10 -2 -0.4350 -0.1029 17 10 1 -0.1413 -0.0050 17 10 4 0.3451 -0.1070 17 11 -3 0.8158 0.0912 17 11 0 1.2575 -0.0752 17 11 3 -0.5211 0.0655 17 12 -1 -0.0295 -0.0632 17 12 2 0.1229 0.0296 17 13 -2 -0.5165 -0.1201 17 13 1 0.1173 0.0574 17 14 -3 0.5833 0.0884 17 14 0 1.1359 -0.0828 17 14 3 0.2096 0.0261 17 15 -1 -0.4553 -0.0815 17 15 2 -0.2708 -0.0029 17 16 -2 -0.0806 -0.0848 17 16 1 0.0178 0.1120 17 17 0 1.2564 -0.0601 17 18 -1 -0.9872 -0.1127 18 1 -4 -0.4145 0.1796 18 1 -1 -0.8582 -0.0916 18 1 2 0.8646 -0.0494 18 1 5 -0.4036 0.0803 18 2 -5 0.3645 -0.2935 18 2 -2 1.0585 0.0170 18 2 1 -0.8385 -0.0775 18 2 4 0.4055 -0.0028 18 3 -3 -0.0096 0.0681 18 3 0 2.2882 0.0028 18 3 3 -1.7518 0.1974 18 4 -4 -0.1531 0.2381 18 4 -1 -0.8990 -0.0975 18 4 2 1.0272 0.0011 18 4 5 -0.2698 0.1340 18 5 -5 0.0240 -0.2645 18 5 -2 0.6417 -0.0390 18 5 1 -0.7346 -0.0668 18 5 4 0.5103 -0.0924 18 6 -3 0.3533 0.0539 18 6 0 1.9391 -0.0376 18 6 3 -1.4798 0.1719 18 7 -4 -0.0873 0.2057 18 7 -1 -0.3620 -0.0797 18 7 2 0.8589 0.0426 18 8 -2 -0.1016 -0.1054 18 8 1 -0.3166 -0.0325 18 8 4 0.4283 -0.1307 18 9 -3 0.7176 0.0683 18 9 0 1.3818 -0.0816 18 9 3 -0.8475 0.1084 18 10 -4 -0.0600 0.1252 18 10 -1 0.0171 -0.0598 18 10 2 0.4061 0.0538 18 11 -2 -0.4702 -0.1437 18 11 1 0.0343 0.0231 18 12 -3 0.6957 0.0799 18 12 0 1.1150 -0.1064 18 12 3 -0.0990 0.0473 18 13 -1 -0.1950 -0.0611 18 13 2 -0.0267 0.0305 18 14 -2 -0.2473 -0.1280 18 14 1 0.0335 0.0818 18 15 0 1.2108 -0.0977 18 16 -1 -0.7588 -0.0853 18 16 2 -0.1676 -0.0085 18 17 1 -0.2509 0.1193 19 1 -3 0.0896 0.0794 19 1 0 2.3141 0.0045 19 1 3 -1.6538 0.1893 19 2 -4 -0.2484 0.2382 19 2 -1 -0.9525 -0.1058 19 2 2 0.9719 0.0000 19 2 5 -0.2243 0.1359 19 3 -5 0.2079 -0.3005 19 3 -2 0.8647 -0.0367 19 3 1 -0.8748 -0.0727 19 3 4 0.3855 -0.0857 19 4 -3 0.2150 0.0425 19 4 0 2.1163 -0.0323 19 4 3 -1.5011 0.2008 19 5 -4 -0.0323 0.2526 19 5 -1 -0.5665 -0.0928 19 5 2 0.9110 0.0474 19 6 -2 0.2685 -0.1040 19 6 1 -0.4574 -0.0512 19 6 4 0.4125 -0.1469 19 7 -3 0.5414 0.0435 19 7 0 1.5184 -0.0812 19 7 3 -1.0346 0.1524 19 8 -4 0.0379 0.1879 19 8 -1 -0.0379 -0.0656 19 8 2 0.5735 0.0733 19 9 -2 -0.2755 -0.1592 19 9 1 -0.0222 -0.0061 19 9 4 0.2001 -0.1526 19 10 -3 0.6779 0.0611 19 10 0 1.0936 -0.1205 19 10 3 -0.3628 0.0807 19 11 -1 0.0068 -0.0504 19 11 2 0.1757 0.0640 19 12 -2 -0.3092 -0.1665 19 12 1 0.0779 0.0510 19 13 0 1.1042 -0.1289 19 14 -1 -0.4730 -0.0613 19 14 2 -0.0254 0.0278 19 15 -2 0.0335 -0.1195 19 15 1 -0.1779 0.0974 19 16 0 1.2885 -0.1019 20 1 -5 0.3554 -0.2950 20 1 -2 0.8567 -0.0369 20 1 1 -0.9400 -0.0695 20 1 4 0.2288 -0.0616 20 2 -3 0.1901 0.0444 20 2 0 2.1915 -0.0284 20 2 3 -1.3936 0.2048 20 3 -4 -0.0392 0.2697 20 3 -1 -0.6893 -0.1058 20 3 2 0.8424 0.0495 20 4 -2 0.5580 -0.1007 20 4 1 -0.5561 -0.0600 20 4 4 0.3120 -0.1488 20 5 -3 0.3656 0.0245 20 5 0 1.6380 -0.0768 20 5 3 -1.0718 0.1868 20 6 -4 0.1406 0.2409 20 6 -1 -0.1505 -0.0781 20 6 2 0.6084 0.0868 20 7 -2 0.0064 -0.1665 20 7 1 -0.0492 -0.0273 20 7 4 0.2266 -0.1739 20 8 -3 0.5555 0.0370 20 8 0 1.0800 -0.1258 20 8 3 -0.5244 0.1200 20 9 -1 0.1233 -0.0502 20 9 2 0.2816 0.0935 20 10 -2 -0.2450 -0.1967 20 10 1 0.1634 0.0232 20 11 -3 0.4988 0.0511 20 11 0 0.9542 -0.1511 20 11 3 0.0109 0.0465 20 12 -1 -0.1807 -0.0450 20 12 2 0.0863 0.0668 20 13 -2 -0.0616 -0.1692 20 13 1 -0.0476 0.0732 20 14 0 1.1710 -0.1385 20 15 -1 -0.7289 -0.0633 21 1 -4 -0.1107 0.2522 21 1 -1 -0.6637 -0.1160 21 1 2 0.6826 0.0496 21 2 -2 0.6698 -0.0962 21 2 1 -0.6068 -0.0586 21 2 4 0.1653 -0.1324 21 3 -3 0.2635 0.0168 21 3 0 1.7030 -0.0715 21 3 3 -0.9843 0.2018 21 4 -4 0.2027 0.2711 21 4 -1 -0.2504 -0.0938 21 4 2 0.5272 0.0943 21 5 -2 0.2785 -0.1668 21 5 1 -0.0540 -0.0387 21 5 4 0.1753 -0.1837 21 6 -3 0.3898 0.0144 21 6 0 1.0712 -0.1244 21 6 3 -0.5632 0.1561 21 7 -1 0.1623 -0.0594 21 7 2 0.2700 0.1161 21 8 -2 -0.0793 -0.2163 21 8 1 0.2835 0.0017 21 9 -3 0.4296 0.0314 21 9 0 0.7838 -0.1635 21 9 3 -0.0926 0.0786 21 10 -1 0.0738 -0.0389 21 10 2 0.1164 0.1036 21 11 -2 -0.0769 -0.2125 21 11 1 0.1501 0.0499 21 12 0 0.9600 -0.1677 21 13 -1 -0.4401 -0.0448 21 14 1 -0.2746 0.0850 22 1 -3 0.2759 0.0216 22 1 0 1.6832 -0.0677 22 1 3 -0.8155 0.1921 22 2 -4 0.1975 0.2707 22 2 -1 -0.2682 -0.1096 22 2 2 0.3671 0.0961 22 3 -2 0.4401 -0.1613 22 3 1 -0.0482 -0.0395 22 3 4 0.0740 -0.1770 22 4 -3 0.2553 -0.0007 22 4 0 1.0544 -0.1194 22 4 3 -0.4965 0.1796 22 5 -4 0.4356 0.2455 22 5 -1 0.1622 -0.0753 22 5 2 0.1569 0.1304 22 6 -2 0.1222 -0.2249 22 6 1 0.4152 -0.0110 22 7 -3 0.2956 0.0095 22 7 0 0.6154 -0.1670 22 7 3 -0.1077 0.1130 22 8 -1 0.2668 -0.0433 22 8 2 0.0429 0.1340 22 9 -2 -0.0089 -0.2453 22 9 1 0.4034 0.0309 22 10 0 0.6831 -0.1872 22 11 -1 -0.1273 -0.0346 22 11 2 0.1288 0.1054 22 12 1 -0.0361 0.0688 22 13 0 1.0171 -0.1672 23 1 -2 0.4230 -0.1503 23 1 1 -0.0429 -0.0300 23 1 4 -0.0352 -0.1522 23 2 -3 0.2118 -0.0048 23 2 0 1.0134 -0.1134 23 2 3 -0.3670 0.1834 23 3 -4 0.4910 0.2584 23 3 -1 0.1757 -0.0945 23 3 2 -0.0153 0.1359 23 4 -2 0.2743 -0.2231 23 4 1 0.5261 -0.0135 23 5 -3 0.1591 -0.0089 23 5 0 0.4656 -0.1642 23 5 3 -0.0444 0.1414 23 6 -1 0.4008 -0.0569 23 6 2 -0.1191 0.1553 23 7 -2 0.1097 -0.2652 23 7 1 0.6766 0.0190 23 8 0 0.3792 -0.1968 23 9 -1 0.1677 -0.0344 23 9 2 0.0073 0.1409 23 10 -2 0.1324 -0.2495 23 10 1 0.2889 0.0549 23 11 0 0.7208 -0.1926 24 1 -4 0.4670 0.2437 24 1 -1 0.2471 -0.1139 24 1 2 -0.1948 0.1330 24 2 -2 0.3021 -0.2114 24 2 1 0.5852 -0.0056 24 2 4 -0.0928 -0.1769 24 3 -3 0.0834 -0.0197 24 3 0 0.3433 -0.1578 24 3 3 0.0593 0.1564 24 4 -1 0.4992 -0.0768 24 4 2 -0.3235 0.1659 24 5 -2 0.2202 -0.2712 24 5 1 0.9183 0.0159 24 6 -3 0.0143 -0.0116 24 6 0 0.0907 -0.1979 24 6 3 0.2608 0.0936 24 7 -1 0.4176 -0.0444 24 7 2 -0.1982 0.1680 24 8 -2 0.1909 -0.2808 24 8 1 0.6605 0.0460 24 9 0 0.3533 -0.2081 24 10 -1 -0.0409 -0.0345 25 1 -3 0.1096 -0.0215 25 1 0 0.2529 -0.1504 25 1 3 0.1551 0.1530 25 2 -1 0.5924 -0.0997 25 2 2 -0.5108 0.1654 25 3 -2 0.2578 -0.2636 25 3 1 1.0754 0.0227 25 4 -3 -0.0776 -0.0251 25 4 0 -0.1449 -0.1931 25 4 3 0.3606 0.1160 25 5 -1 0.6136 -0.0626 25 5 2 -0.4419 0.1838 25 6 -2 0.2583 -0.2971 25 6 1 1.0161 0.0442 25 7 0 -0.0286 -0.2141 25 8 -1 0.2653 -0.0410 25 9 1 0.4183 0.0656 26 1 -2 0.1768 -0.2429 26 1 1 1.1078 0.0387 26 2 -3 -0.0897 -0.0323 26 2 0 -0.3005 -0.1850 26 2 3 0.4355 0.1253 26 3 -1 0.7617 -0.0862 26 3 2 -0.6589 0.1873 26 4 -2 0.2898 -0.2975 26 4 1 1.2838 0.0507 26 5 0 -0.3647 -0.2124 26 6 -1 0.5293 -0.0563 26 6 2 -0.3310 0.1889 26 7 1 0.8275 0.0668 26 8 0 0.0402 -0.2098 27 1 -1 0.8735 -0.1120 27 1 2 -0.7876 0.1782 27 2 -2 0.2446 -0.2818 27 2 1 1.4023 0.0655 27 3 0 -0.6035 -0.2055 27 4 -1 0.7313 -0.0783 27 4 2 -0.5778 0.1969 27 5 1 1.1754 0.0744 27 6 0 -0.3421 -0.2119 28 1 0 -0.7116 -0.1958 28 2 -1 0.8648 -0.1041 28 2 2 -0.7407 0.1916 28 3 -2 0.3344 -0.2994 28 3 1 1.3844 0.0887 28 4 0 -0.6419 -0.2075 29 1 -2 0.2536 -0.2757 29 1 1 1.4010 0.1089 29 2 0 -0.8066 -0.1988 29 3 -1 0.7078 -0.1021 30 1 -1 0.7711 -0.1274 0 0 0 0.0 0.0 ; _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' 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_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.81092(3) 0.84783(3) 0.16584(14) 0.0192(3) Uani 1 1 d . . . . P1 P 0.53961(5) 0.71336(5) 0.3426(2) 0.0142(3) Uani 1 1 d . . . . N1 N 0.7208(2) 0.7924(2) 0.1958(10) 0.0305(12) Uani 1 1 d . . . . O1 O 0.52701(16) 0.75777(15) 0.3068(7) 0.0227(9) Uani 1 1 d . . . . O2 O 0.51109(16) 0.66868(15) 0.1632(7) 0.0260(9) Uani 1 1 d . . . . O3 O 0.53200(15) 0.69492(14) 0.6058(6) 0.0210(8) Uani 1 1 d . . . . O1W O 0.8031(2) 0.8878(2) -0.1488(8) 0.0465(14) Uani 1 1 d . . . . H1WA H 0.8316 0.9012 -0.2359 0.070 Uiso 1 1 d GR . . . H1WB H 0.7977 0.9135 -0.1041 0.070 Uiso 1 1 d GR . . . O2W O 0.9043(3) 0.9145(3) 0.1300(17) 0.093(3) Uani 1 1 d . . . . C1 C 0.6108(2) 0.7425(2) 0.2839(9) 0.0189(11) Uani 1 1 d . . . . H1 H 0.6133 0.7136 0.2053 0.023 Uiso 0.496(6) 1 calc R P A 1 C2 C 0.6357(5) 0.7852(5) 0.115(2) 0.0260(18) Uani 0.496(6) 1 d . P A 1 H2 H 0.6157 0.7976 0.0365 0.031 Uiso 0.496(6) 1 calc R P A 1 C2' C 0.6317(5) 0.7502(5) 0.055(2) 0.0260(18) Uani 0.504(6) 1 d . P A 2 H2' H 0.6094 0.7392 -0.0792 0.031 Uiso 0.504(6) 1 calc R P A 2 C3 C 0.6896(5) 0.8082(5) 0.069(2) 0.0265(19) Uani 0.496(6) 1 d . P A 1 H3 H 0.7051 0.8346 -0.0487 0.032 Uiso 0.496(6) 1 calc R P A 1 C3' C 0.6863(5) 0.7746(5) 0.025(2) 0.0265(19) Uani 0.504(6) 1 d . P A 2 H3' H 0.6990 0.7783 -0.1322 0.032 Uiso 0.504(6) 1 calc R P A 2 C4 C 0.7001(6) 0.7813(6) 0.432(3) 0.037(2) Uani 0.496(6) 1 d . P A 1 H4 H 0.7234 0.7908 0.5630 0.044 Uiso 0.496(6) 1 calc R P A 1 C4' C 0.6967(5) 0.7532(6) 0.341(2) 0.037(2) Uani 0.504(6) 1 d . P A 2 H4' H 0.7167 0.7399 0.4130 0.044 Uiso 0.504(6) 1 calc R P A 2 C5 C 0.6450(5) 0.7559(6) 0.475(2) 0.031(2) Uani 0.496(6) 1 d . P A 1 H5 H 0.6319 0.7483 0.6328 0.037 Uiso 0.496(6) 1 calc R P A 1 C5' C 0.6442(5) 0.7294(6) 0.399(2) 0.031(2) Uani 0.504(6) 1 d . P A 2 H5' H 0.6308 0.7036 0.5202 0.037 Uiso 0.504(6) 1 calc R P A 2 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 0.0273(5) 0.0243(5) 0.0134(5) 0.0000(3) 0.0009(3) 0.0185(4) P1 0.0163(7) 0.0140(7) 0.0111(7) -0.0002(5) 0.0003(5) 0.0067(5) N1 0.022(3) 0.038(3) 0.031(3) -0.005(2) 0.001(2) 0.016(2) O1 0.032(2) 0.025(2) 0.019(2) 0.0011(15) 0.0009(16) 0.0198(18) O2 0.026(2) 0.021(2) 0.021(2) -0.0055(16) -0.0013(16) 0.0038(17) O3 0.025(2) 0.0180(19) 0.0148(19) 0.0043(14) 0.0020(15) 0.0069(16) O1W 0.101(5) 0.053(3) 0.015(2) 0.003(2) 0.006(2) 0.061(3) O2W 0.056(4) 0.069(5) 0.144(7) -0.022(5) 0.009(4) 0.023(4) C1 0.021(3) 0.020(3) 0.016(3) -0.003(2) 0.001(2) 0.011(2) C2 0.020(4) 0.038(5) 0.016(4) 0.002(4) -0.005(3) 0.012(4) C2' 0.020(4) 0.038(5) 0.016(4) 0.002(4) -0.005(3) 0.012(4) C3 0.024(4) 0.034(5) 0.016(4) 0.002(4) 0.003(3) 0.010(4) C3' 0.024(4) 0.034(5) 0.016(4) 0.002(4) 0.003(3) 0.010(4) C4 0.026(4) 0.050(8) 0.031(6) 0.008(4) -0.001(4) 0.016(6) C4' 0.026(4) 0.050(8) 0.031(6) 0.008(4) -0.001(4) 0.016(6) C5 0.032(4) 0.039(7) 0.024(5) 0.004(4) 0.002(4) 0.019(5) C5' 0.032(4) 0.039(7) 0.024(5) 0.004(4) 0.002(4) 0.019(5) 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' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N1 Mn1 O2W 173.6(2) . . O1 Mn1 N1 91.33(17) 16_665 . O1 Mn1 O1W 83.86(16) 16_665 . O1 Mn1 O2W 83.5(2) 16_665 . O2 Mn1 N1 92.11(18) 6_565 . O2 Mn1 O1 87.36(15) 6_565 16_665 O2 Mn1 O3 98.16(15) 6_565 6_564 O2 Mn1 O1W 170.14(17) 6_565 . O2 Mn1 O2W 91.4(3) 6_565 . O3 Mn1 N1 99.37(17) 6_564 . O3 Mn1 O1 167.73(16) 6_564 16_665 O3 Mn1 O1W 89.63(16) 6_564 . O3 Mn1 O2W 85.4(2) 6_564 . O1W Mn1 N1 92.6(2) . . O1W Mn1 O2W 83.2(3) . . O1 P1 O3 111.5(2) . . O1 P1 C1 106.2(2) . . O2 P1 O1 112.5(2) . . O2 P1 O3 113.9(2) . . O2 P1 C1 106.8(2) . . O3 P1 C1 105.3(2) . . C3 N1 Mn1 115.8(6) . . C3 N1 C4 105.8(8) . . C3' N1 Mn1 128.1(6) . . C4 N1 Mn1 115.7(7) . . C4' N1 Mn1 126.4(7) . . C4' N1 C3' 97.7(9) . . P1 O1 Mn1 141.4(2) . 16_665 P1 O2 Mn1 159.6(3) . 8_654 P1 O3 Mn1 143.0(2) . 8_655 C2 C1 P1 118.9(6) . . C2' C1 P1 123.0(6) . . C5 C1 P1 119.0(7) . . C5 C1 C2 106.2(8) . . C5' C1 P1 125.7(7) . . C5' C1 C2' 99.1(8) . . C3 C2 C1 120.2(10) . . C1 C2' C3' 119.5(10) . . C2 C3 N1 120.7(10) . . N1 C3' C2' 125.6(10) . . C5 C4 N1 121.3(12) . . N1 C4' C5' 125.2(13) . . C1 C5 C4 119.4(12) . . C4' C5' C1 121.2(12) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Mn1 N1 2.288(5) . Mn1 O1 2.129(4) 16_665 Mn1 O2 2.080(4) 6_565 Mn1 O3 2.100(4) 6_564 Mn1 O1W 2.163(4) . Mn1 O2W 2.422(7) . P1 O1 1.517(4) . P1 O2 1.508(4) . P1 O3 1.527(4) . P1 C1 1.826(6) . N1 C3 1.392(14) . N1 C3' 1.281(13) . N1 C4 1.408(15) . N1 C4' 1.278(15) . O1 Mn1 2.129(4) 16_665 O2 Mn1 2.080(4) 8_654 O3 Mn1 2.100(4) 8_655 C1 C2 1.423(13) . C1 C2' 1.372(12) . C1 C5 1.368(14) . C1 C5' 1.365(14) . C2 C3 1.380(17) . C2' C3' 1.382(16) . C4 C5 1.404(19) . C4' C5' 1.358(19) .