#------------------------------------------------------------------------------ #$Date: 2020-08-29 07:44:55 +0300 (Sat, 29 Aug 2020) $ #$Revision: 255736 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/86/2108656.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2108656 loop_ _publ_author_name 'Van der Maelen, Juan F.' 'Ceroni, Mario' 'Ruiz, Javier' _publ_section_title ; The X-ray constrained wavefunction of the [Mn(CO)~4~{(C~6~H~5~)~2~P-S-C(Br~2~)-P(C~6~H~5~)~2~}]Br complex: a theoretical and experimental study of dihalogen bonds and other noncovalent interactions ; _journal_coeditor_code XK5071SUP1 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first ; ; _journal_paper_doi 10.1107/S2052520620009889 _journal_volume 76 _journal_year 2020 _chemical_absolute_configuration rmad _chemical_formula_moiety 'C29 H20 Br3 Mn1 O4 P2 S1' _chemical_formula_sum 'C29 H20 Br3 Mn O4 P2 S' _chemical_formula_weight 821.12 _space_group_IT_number 5 _space_group_name_Hall 'C 2y' _space_group_name_H-M_alt 'C 1 2 1' _symmetry_cell_setting monoclinic _symmetry_Int_Tables_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.4.5 _audit_creation_date 2020-02-24T12:40:56-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_update_record ; 2020-06-01 deposited with the CCDC. 2020-06-01 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.210(10) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 15.366(2) _cell_length_b 16.035(2) _cell_length_c 14.3270(10) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 15.7 _cell_measurement_theta_min 14.18 _cell_measurement_wavelength 0.71073 _cell_volume 3529.3(7) _computing_cell_refinement 'SAINT V8.34A integration software' _computing_data_collection 'Bruker APEX2 software' _computing_data_reduction 'SORTAV (Blessing, 1989)' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 2012)' _computing_publication_material 'WinGX publication routines (Farrugia, 2012)' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method '\f or \w oscillation scans' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0565 _diffrn_reflns_av_unetI/netI 0.0641 _diffrn_reflns_Laue_measured_fraction_full 1 _diffrn_reflns_Laue_measured_fraction_max 1 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 3749 _diffrn_reflns_point_group_measured_fraction_full 0.52 _diffrn_reflns_point_group_measured_fraction_max 0.519 _diffrn_reflns_reduction_process ; Scaled and merged with Sortav R.H. Blessing, (1987) Cryst. Rev. 1, 3-58 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397 ; _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.971 _diffrn_reflns_theta_min 1.422 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 3.95 _exptl_absorpt_correction_T_max 0.9956 _exptl_absorpt_correction_T_min 0.5278 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction ; _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.545 _exptl_crystal_density_method 'not measured' _exptl_crystal_description fragment _exptl_crystal_F_000 1608 _exptl_crystal_size_max 0.264 _exptl_crystal_size_mid 0.231 _exptl_crystal_size_min 0.099 _refine_diff_density_max 0.681 _refine_diff_density_min -0.493 _refine_diff_density_rms 0.117 _refine_ls_abs_structure_details ; No quotients, so Flack parameter determined by classical intensity fit ; _refine_ls_abs_structure_Flack 0.040(14) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 361 _refine_ls_number_reflns 3603 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 0.992 _refine_ls_R_factor_all 0.084 _refine_ls_R_factor_gt 0.0463 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0824P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1149 _refine_ls_wR_factor_ref 0.1266 _reflns_Friedel_coverage 0 _reflns_Friedel_fraction_full 0 _reflns_Friedel_fraction_max 0 _reflns_number_gt 2399 _reflns_number_total 3603 _reflns_threshold_expression 'I > 2\s(I)' _iucr_refine_instructions_details ; TITL SHELXL on MC208B shelx.res created by SHELXL-2018/3 at 12:06:23 on 24-Feb-2020 CELL 0.71073 15.3660 16.0350 14.3270 90.000 91.210 90.000 ZERR 4.00 0.0020 0.0020 0.0010 0.000 0.010 0.000 LATT -7 SYMM - X, Y, - Z SFAC C H BR MN O P S UNIT 116 80 12 4 16 8 4 MERG 2 ACTA LIST 4 BOND $H CONF L.S. 9 TEMP 20.00 WGHT 0.082400 FVAR 10.12947 MN1 4 1.257193 0.952075 0.732928 11.00000 0.03532 0.04779 = 0.04245 0.00712 -0.00419 -0.00305 C1 1 1.300145 0.849267 0.689078 11.00000 0.02688 0.09243 = 0.03809 -0.00975 -0.00071 -0.00908 O1 5 1.327606 0.789787 0.663343 11.00000 0.06415 0.07431 = 0.08341 -0.01909 0.02009 0.01281 C2 1 1.212091 1.054130 0.770529 11.00000 0.05075 0.04027 = 0.05846 -0.00652 -0.00408 -0.00804 O2 5 1.183586 1.116611 0.788909 11.00000 0.07421 0.05786 = 0.09888 0.00075 -0.00942 0.01047 C3 1 1.248224 0.990191 0.611902 11.00000 0.04794 0.06710 = 0.05222 0.00676 -0.00093 -0.00184 O3 5 1.247414 1.013684 0.539141 11.00000 0.08482 0.12187 = 0.05727 0.04235 -0.00315 -0.01330 C4 1 1.370545 0.988069 0.736246 11.00000 0.05020 0.04229 = 0.05541 0.00980 -0.01393 0.00116 O4 5 1.439831 1.005611 0.731933 11.00000 0.05062 0.07174 = 0.09011 -0.00549 0.00172 -0.01376 S1 7 1.089604 0.829181 0.849766 11.00000 0.04828 0.05017 = 0.04331 0.00389 -0.00367 -0.01302 C5 1 1.159089 0.883617 0.930427 11.00000 0.03655 0.03774 = 0.04456 0.01185 -0.00448 -0.00974 BR1 3 1.111874 0.995133 0.959845 11.00000 0.04847 0.05415 = 0.07771 -0.00571 0.00800 0.00824 BR2 3 1.150834 0.817792 1.047605 11.00000 0.05353 0.05406 = 0.04105 0.00050 0.00290 -0.00510 BR3 3 1.112044 0.711589 1.221232 11.00000 0.09857 0.05803 = 0.05207 0.00081 0.00519 0.01352 P1 6 1.119256 0.893203 0.725094 11.00000 0.04060 0.04979 = 0.03988 0.00269 -0.00473 -0.00346 C6 1 1.108824 0.810862 0.638550 11.00000 0.03826 0.04608 = 0.05530 -0.00993 -0.00311 0.01092 C7 1 1.106165 0.832417 0.544409 11.00000 0.06785 0.05418 = 0.05418 -0.00733 -0.01482 0.00048 AFIX 43 H7 2 1.102870 0.888541 0.528349 11.00000 -1.20000 AFIX 0 C8 1 1.108196 0.774600 0.474952 11.00000 0.05790 0.13404 = 0.05974 -0.01912 -0.00556 0.02088 AFIX 43 H8 2 1.104470 0.791355 0.412851 11.00000 -1.20000 AFIX 0 C9 1 1.115571 0.693510 0.496186 11.00000 0.07109 0.11036 = 0.06919 -0.02265 -0.00456 0.01063 AFIX 43 H9 2 1.118773 0.654182 0.448673 11.00000 -1.20000 AFIX 0 C10 1 1.118428 0.668164 0.587764 11.00000 0.08705 0.06846 = 0.12325 -0.04629 -0.01418 -0.00776 AFIX 43 H10 2 1.121197 0.611530 0.601505 11.00000 -1.20000 AFIX 0 C11 1 1.117226 0.726971 0.661816 11.00000 0.08030 0.05192 = 0.05647 -0.00643 -0.00484 0.00607 AFIX 43 H11 2 1.121898 0.709983 0.723785 11.00000 -1.20000 AFIX 0 C12 1 1.023746 0.957896 0.701593 11.00000 0.03827 0.04626 = 0.05408 -0.00054 -0.01266 0.00532 C13 1 0.942723 0.933762 0.730662 11.00000 0.06119 0.05865 = 0.08047 0.01060 0.00105 -0.00965 AFIX 43 H13 2 0.935797 0.884975 0.764811 11.00000 -1.20000 AFIX 0 C14 1 0.871668 0.983618 0.708025 11.00000 0.04523 0.07658 = 0.12770 -0.01402 -0.01760 0.02351 AFIX 43 H14 2 0.817836 0.968767 0.731412 11.00000 -1.20000 AFIX 0 C15 1 0.875850 1.050812 0.655335 11.00000 0.06937 0.08094 = 0.08456 -0.00622 -0.02992 0.02131 AFIX 43 H15 2 0.825631 1.080232 0.639044 11.00000 -1.20000 AFIX 0 C16 1 0.955416 1.076615 0.624947 11.00000 0.07198 0.10243 = 0.08929 0.02471 -0.02010 0.02716 AFIX 43 H16 2 0.959862 1.125054 0.589669 11.00000 -1.20000 AFIX 0 C17 1 1.029640 1.030116 0.647021 11.00000 0.06051 0.08182 = 0.08942 0.04400 -0.01376 0.00586 AFIX 43 H17 2 1.083449 1.047126 0.625392 11.00000 -1.20000 AFIX 0 P2 6 1.270815 0.903550 0.886593 11.00000 0.03302 0.04287 = 0.04001 0.00241 -0.00149 -0.00099 C18 1 1.330145 0.805832 0.891465 11.00000 0.03641 0.05738 = 0.02910 0.01103 0.00208 0.01169 C19 1 1.421226 0.811434 0.892033 11.00000 0.06049 0.08358 = 0.06304 -0.00562 -0.00447 0.00049 AFIX 43 H19 2 1.448835 0.862737 0.899002 11.00000 -1.20000 AFIX 0 C20 1 1.469412 0.738719 0.881963 11.00000 0.05460 0.07732 = 0.07286 0.00602 -0.00535 0.01853 AFIX 43 H20 2 1.529854 0.741715 0.881980 11.00000 -1.20000 AFIX 0 C21 1 1.429352 0.662424 0.871977 11.00000 0.08127 0.07456 = 0.06653 0.00794 -0.00176 0.03690 AFIX 43 H21 2 1.462193 0.614394 0.863561 11.00000 -1.20000 AFIX 0 C22 1 1.341447 0.658255 0.874574 11.00000 0.09762 0.06564 = 0.05378 0.00320 0.00561 0.00410 AFIX 43 H22 2 1.314601 0.606394 0.869981 11.00000 -1.20000 AFIX 0 C23 1 1.290069 0.728835 0.883867 11.00000 0.04952 0.03372 = 0.06844 -0.00677 0.00971 -0.00482 AFIX 43 H23 2 1.229751 0.724428 0.884965 11.00000 -1.20000 AFIX 0 C24 1 1.325476 0.966185 0.976982 11.00000 0.03760 0.03679 = 0.04723 -0.00180 -0.00868 -0.00270 C25 1 1.346927 1.050105 0.957106 11.00000 0.03585 0.05829 = 0.05676 -0.00504 -0.00499 0.00368 AFIX 43 H25 2 1.332171 1.074300 0.899939 11.00000 -1.20000 AFIX 0 C26 1 1.390255 1.094189 1.025418 11.00000 0.05096 0.04748 = 0.06801 -0.00973 -0.00486 0.01153 AFIX 43 H26 2 1.407795 1.148408 1.012494 11.00000 -1.20000 AFIX 0 C27 1 1.408372 1.062648 1.109728 11.00000 0.05796 0.05389 = 0.06449 -0.00241 -0.01901 0.00207 AFIX 43 H27 2 1.434541 1.095533 1.155836 11.00000 -1.20000 AFIX 0 C28 1 1.387636 0.980135 1.127653 11.00000 0.06749 0.08127 = 0.05478 0.01024 -0.01887 -0.00403 AFIX 43 H28 2 1.402153 0.956794 1.185331 11.00000 -1.20000 AFIX 0 C29 1 1.345475 0.932293 1.060258 11.00000 0.05874 0.04076 = 0.05422 0.00372 -0.01724 -0.01373 AFIX 43 H29 2 1.331129 0.877098 1.072610 11.00000 -1.20000 AFIX 0 HKLF 4 REM SHELXL on MC208B REM wR2 = 0.1266, GooF = S = 0.992, Restrained GooF = 0.992 for all data REM R1 = 0.0463 for 2399 Fo > 4sig(Fo) and 0.0840 for all 3603 data REM 361 parameters refined using 1 restraints END WGHT 0.0824 0.0000 REM Highest difference peak 0.681, deepest hole -0.493, 1-sigma level 0.117 Q1 1 1.1869 0.8198 1.0010 11.00000 0.05 0.68 Q2 1 1.0813 0.7043 1.2750 11.00000 0.05 0.65 Q3 1 1.1478 1.0044 0.9037 11.00000 0.05 0.61 Q4 1 1.1617 0.7417 1.1725 11.00000 0.05 0.58 Q5 1 1.1164 0.8344 1.1004 11.00000 0.05 0.57 Q6 1 1.1375 0.7863 1.1266 11.00000 0.05 0.57 Q7 1 1.1413 0.7085 1.1629 11.00000 0.05 0.57 Q8 1 1.1226 0.8396 0.9826 11.00000 0.05 0.55 Q9 1 1.1521 0.7017 1.2769 11.00000 0.05 0.53 Q10 1 1.1041 0.7387 1.2995 11.00000 0.05 0.52 Q11 1 1.1258 0.8229 0.8042 11.00000 0.05 0.51 Q12 1 1.0831 0.9872 1.0115 11.00000 0.05 0.51 Q13 1 1.1624 0.7357 1.2470 11.00000 0.05 0.50 Q14 1 1.1140 0.7999 0.9809 11.00000 0.05 0.47 Q15 1 1.1500 0.8149 0.6257 11.00000 0.05 0.44 Q16 1 1.2999 0.9361 0.6807 11.00000 0.05 0.42 Q17 1 1.1146 0.8091 0.9039 11.00000 0.05 0.42 Q18 1 1.1087 0.7669 0.3821 11.00000 0.05 0.42 Q19 1 1.1893 0.7658 0.9703 11.00000 0.05 0.41 Q20 1 1.0763 0.7390 1.1409 11.00000 0.05 0.40 ; _cod_data_source_file xk5071sup1.cif _cod_data_source_block I _cod_original_sg_symbol_H-M 'C 2' _cod_database_code 2108656 _shelx_shelxl_version_number 2018/3 _iucr_refine_reflections_details ; -4 0 -17 21342 35595 -4 2 -17 39606 35100 -3 3 -17 9353 33353 -3 1 -17 27033 34177 -2 0 -17 45829 12736 -2 2 -17 29407 32276 -2 4 -17 35266 33067 -1 5 -17 7093 32947 -1 3 -17 25866 31792 -1 1 -17 32679 13745 0 0 -17 4298 30132 0 2 -17 31592 29190 0 4 -17 24362 30020 1 5 -17 63097 32396 1 3 -17 64676 31019 1 1 -17 58153 15229 2 0 -17 46368 14114 2 2 -17 178291 15373 2 4 -17 25241 11833 3 3 -17 18692 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30140 9 17 0 32850 67566 8 16 0 19735 58660 8 14 0 11694 44953 8 12 0 149750 18347 8 10 0 277749 16165 8 8 0 232096 13779 8 6 0 174715 10983 8 4 0 2218800 45883 8 2 0 1082684 30710 8 0 0 5375914 61789 7 1 0 2712239 41512 7 3 0 118941 7445 7 5 0 41422 7915 7 7 0 172432 12329 7 9 0 156470 14895 7 11 0 497916 22474 7 13 0 202158 23322 7 15 0 24056 60810 7 17 0 57296 65950 6 18 0 72039 79398 6 16 0 55144 63967 6 14 0 103783 26702 6 12 0 6386 42630 6 10 0 8394 32728 6 8 0 274024 12260 6 6 0 185937 9807 6 4 0 2916748 44173 6 2 0 1755880 29426 6 0 0 2772915 39449 5 1 012866474 71000 5 3 0 415230 11656 5 5 0 130835 8027 5 7 0 1958818 46270 5 9 0 188710 13585 5 11 0 1219826 35932 5 13 0 32317 56901 5 15 0 53789 61304 5 17 0 83533 72108 5 19 0 121043 86968 4 18 0 397388 38721 4 16 0 70664 32674 4 14 0 154798 24487 4 12 0 1305273 41771 4 10 0 2899479 87621 4 8 0 554958 17466 4 6 0 4351890 55382 4 4 0 2101748 34298 4 2 0 3654921 38594 4 0 022401612 84300 3 1 0 3453041 20185 3 3 0 2043932 23977 3 5 0 531434 14903 3 7 0 2660518 57282 3 9 0 393383 19587 3 11 0 1365521 42448 3 13 0 166245 23689 3 15 0 43437 50325 3 17 0 259883 28463 3 19 0 74644 63435 2 18 0 51512 55236 2 16 0 26526 47237 2 14 0 34195 48715 2 12 0 182525 19414 2 10 0 51262 13095 2 8 0 194304 13066 2 6 0 773425 24911 2 4 0 347810 12891 2 2 0 2700848 25067 2 0 0 1919601 15044 1 1 010573604 19586 1 3 0 433978 12744 1 5 0 223111 7805 1 7 0 2670498 44889 1 9 0 742019 23586 1 11 0 1082813 38191 1 13 0 68244 14261 1 15 0 20429 41296 1 17 0 351322 31705 1 19 0 11278 55176 0 18 0 378570 29754 0 16 0 184067 22524 0 14 0 13342 18045 0 12 0 1743576 54976 0 10 0 2402027 52294 0 8 0 2707993 44800 0 6 0 3314395 40246 0 4 0 4893810 37066 0 2 0 5867099 31042 -1 1 0 9504782 17039 -1 3 0 469903 10243 -1 5 0 194765 6147 -1 7 0 2598467 40298 -1 9 0 750150 23233 -1 11 0 1102232 33246 -1 13 0 5382 32649 -1 15 0 10647 37304 -1 17 0 314213 26308 -1 19 0 8229 51521 -2 18 0 37218 47151 -2 16 0 56073 40906 -2 14 0 154934 17912 -2 12 0 154320 15901 -2 10 0 42748 10507 -2 8 0 155923 10372 -2 6 0 732598 22215 -2 4 0 363138 13523 -2 2 0 2623674 23335 -2 0 0 2037382 17155 -3 1 0 3731733 23339 -3 3 0 2152243 27866 -3 5 0 503444 14947 -3 7 0 2548206 43992 -3 9 0 428924 13961 -3 11 0 1241015 35923 -3 13 0 179093 18591 -3 15 0 24467 40321 -3 17 0 294179 26846 -3 19 0 65738 56129 -4 18 0 434844 32389 -4 16 0 19075 48842 -4 14 0 103368 19665 -4 12 0 1345445 44380 -4 10 0 2816976 62868 -4 8 0 517582 14457 -4 6 0 4614569 59070 -4 4 0 2156308 34596 -4 2 0 3750567 44411 -4 0 025979232 98300 -5 1 014800072 82500 -5 3 0 430178 15122 -5 5 0 113149 8397 -5 7 0 2178862 51083 -5 9 0 172272 10314 -5 11 0 942632 29084 -5 13 0 52328 11413 -5 15 0 64103 17827 -5 17 0 165226 21848 -5 19 0 40977 46748 -6 18 0 54505 21106 -6 16 0 37581 17864 -6 14 0 91885 16559 -6 12 0 10319 26743 -6 10 0 51080 10039 -6 8 0 227296 10026 -6 6 0 140887 8349 -6 4 0 2355416 36561 -6 2 0 1430335 27454 -6 0 0 2395094 32706 -7 1 0 2621643 39822 -7 3 0 95864 6663 -7 5 0 20947 6281 -7 7 0 143864 9225 -7 9 0 112125 9766 -7 11 0 418898 16887 -7 13 0 158383 19871 -7 15 0 52017 38622 -7 17 0 53885 42716 -8 16 0 54467 18553 -8 14 0 18556 36076 -8 12 0 171388 17691 -8 10 0 245107 14651 -8 8 0 213528 12682 -8 6 0 162300 9911 -8 4 0 1997639 45514 -8 2 0 1061286 31966 -8 0 0 4929764 57493 -9 1 0 585511 21195 -9 3 0 2125225 47464 -9 5 0 229364 12405 -9 7 0 818498 28811 -9 9 0 161044 11636 -9 11 0 221178 16110 -9 13 0 46078 35186 -9 15 0 148556 21910 -9 17 0 91370 21656 -10 16 0 25786 46387 -10 14 0 240824 22739 -10 12 0 22340 32673 -10 10 0 208325 17302 -10 8 0 413585 16397 -10 6 0 421970 16284 -10 4 0 86149 11569 -10 2 0 637080 21803 -10 0 0 16792 18409 -11 1 0 25558 21489 -11 3 0 158263 12842 -11 5 0 183394 12504 -11 7 0 21784 25897 -11 9 0 72062 29014 -11 11 0 11334 32559 -11 13 0 9223 39404 -11 15 0 55790 45578 -12 14 0 103004 21126 -12 12 0 40757 39126 -12 10 0 135149 20309 -12 8 0 453498 20409 -12 6 0 530127 20667 -12 4 0 130675 15003 -12 2 0 188961 13004 -12 0 0 61790 25508 -13 1 0 474421 19356 -13 3 0 847903 30441 -13 5 0 242815 15887 -13 7 0 177652 16875 -13 9 0 181781 23135 -13 11 0 33146 40065 -13 13 0 12703 44234 -14 12 0 43194 42390 -14 10 0 103184 17887 -14 8 0 103547 17436 -14 6 0 29337 14377 -14 4 0 522859 23585 -14 2 0 183488 18473 -14 0 0 519664 18507 -15 1 0 7943 34034 -15 3 0 121784 20560 -15 5 0 130232 21940 -15 7 0 142283 18834 -15 9 0 35946 40232 -15 11 0 9195 23875 -16 10 0 77410 25528 -16 8 0 82623 20997 -16 6 0 7519 40993 -16 4 0 233226 25895 -16 2 0 164242 23306 -16 0 0 8691 18028 -17 1 0 15921 38921 -17 3 0 137833 19713 -17 5 0 15328 22817 -17 7 0 212410 30833 -18 6 0 6969 50088 -18 4 0 69530 46850 -18 2 0 40851 43394 -18 0 0 48651 43042 ; loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, 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 _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 1.25719(9) 0.95207(10) 0.73293(9) 0.0419(4) Uani 1 1 d . . . . . C1 C 1.3001(6) 0.8493(9) 0.6891(7) 0.052(3) Uani 1 1 d . . . . . O1 O 1.3276(6) 0.7898(6) 0.6633(6) 0.074(3) Uani 1 1 d . . . . . C2 C 1.2121(7) 1.0541(7) 0.7705(7) 0.050(3) Uani 1 1 d . . . . . O2 O 1.1836(6) 1.1166(6) 0.7889(7) 0.077(3) Uani 1 1 d . . . . . C3 C 1.2482(6) 0.9902(8) 0.6119(7) 0.056(3) Uani 1 1 d . . . . . O3 O 1.2474(6) 1.0137(7) 0.5391(5) 0.088(3) Uani 1 1 d . . . . . C4 C 1.3705(7) 0.9881(7) 0.7362(7) 0.050(2) Uani 1 1 d . . . . . O4 O 1.4398(5) 1.0056(6) 0.7319(6) 0.071(2) Uani 1 1 d . . . . . S1 S 1.08960(16) 0.82918(18) 0.84977(16) 0.0473(6) Uani 1 1 d . . . . . C5 C 1.1591(6) 0.8836(6) 0.9304(6) 0.040(2) Uani 1 1 d . . . . . Br1 Br 1.11187(7) 0.99513(7) 0.95985(9) 0.0600(3) Uani 1 1 d . . . . . Br2 Br 1.15083(7) 0.81779(7) 1.04760(6) 0.0495(3) Uani 1 1 d . . . . . Br3 Br 1.11204(9) 0.71159(8) 1.22123(8) 0.0695(4) Uani 1 1 d . . . . . P1 P 1.11926(16) 0.89320(18) 0.72509(16) 0.0435(6) Uani 1 1 d . . . . . C6 C 1.1088(6) 0.8109(7) 0.6386(7) 0.047(2) Uani 1 1 d . . . . . C7 C 1.1062(7) 0.8324(8) 0.5444(7) 0.059(3) Uani 1 1 d . . . . . H7 H 1.10287 0.888541 0.528349 0.071 Uiso 1 1 calc R U . . . C8 C 1.1082(8) 0.7746(12) 0.4750(9) 0.084(5) Uani 1 1 d . . . . . H8 H 1.10447 0.791355 0.412851 0.101 Uiso 1 1 calc R U . . . C9 C 1.1156(9) 0.6935(11) 0.4962(10) 0.084(4) Uani 1 1 d . . . . . H9 H 1.118773 0.654182 0.448673 0.1 Uiso 1 1 calc R U . . . C10 C 1.1184(9) 0.6682(10) 0.5878(12) 0.093(5) Uani 1 1 d . . . . . H10 H 1.121197 0.61153 0.601505 0.112 Uiso 1 1 calc R U . . . C11 C 1.1172(8) 0.7270(8) 0.6618(8) 0.063(3) Uani 1 1 d . . . . . H11 H 1.121898 0.709983 0.723785 0.076 Uiso 1 1 calc R U . . . C12 C 1.0237(6) 0.9579(7) 0.7016(7) 0.046(2) Uani 1 1 d . . . . . C13 C 0.9427(8) 0.9338(8) 0.7307(9) 0.067(3) Uani 1 1 d . . . . . H13 H 0.935797 0.884975 0.764811 0.08 Uiso 1 1 calc R U . . . C14 C 0.8717(8) 0.9836(9) 0.7080(11) 0.083(4) Uani 1 1 d . . . . . H14 H 0.817836 0.968767 0.731412 0.1 Uiso 1 1 calc R U . . . C15 C 0.8759(9) 1.0508(10) 0.6553(10) 0.079(4) Uani 1 1 d . . . . . H15 H 0.825631 1.080232 0.639044 0.094 Uiso 1 1 calc R U . . . C16 C 0.9554(9) 1.0766(10) 0.6249(10) 0.088(5) Uani 1 1 d . . . . . H16 H 0.959862 1.125054 0.589669 0.106 Uiso 1 1 calc R U . . . C17 C 1.0296(8) 1.0301(9) 0.6470(9) 0.077(4) Uani 1 1 d . . . . . H17 H 1.083449 1.047126 0.625392 0.093 Uiso 1 1 calc R U . . . P2 P 1.27082(15) 0.90355(16) 0.88659(17) 0.0387(5) Uani 1 1 d . . . . . C18 C 1.3301(6) 0.8058(7) 0.8915(6) 0.041(2) Uani 1 1 d . . . . . C19 C 1.4212(8) 0.8114(10) 0.8920(8) 0.069(3) Uani 1 1 d . . . . . H19 H 1.448835 0.862737 0.899002 0.083 Uiso 1 1 calc R U . . . C20 C 1.4694(8) 0.7387(9) 0.8820(8) 0.068(3) Uani 1 1 d . . . . . H20 H 1.529854 0.741715 0.88198 0.082 Uiso 1 1 calc R U . . . C21 C 1.4294(10) 0.6624(10) 0.8720(9) 0.074(4) Uani 1 1 d . . . . . H21 H 1.462193 0.614394 0.863561 0.089 Uiso 1 1 calc R U . . . C22 C 1.3414(10) 0.6583(9) 0.8746(8) 0.072(4) Uani 1 1 d . . . . . H22 H 1.314601 0.606394 0.869981 0.087 Uiso 1 1 calc R U . . . C23 C 1.2901(7) 0.7288(6) 0.8839(8) 0.050(3) Uani 1 1 d . . . . . H23 H 1.229751 0.724428 0.884965 0.061 Uiso 1 1 calc R U . . . C24 C 1.3255(6) 0.9662(6) 0.9770(6) 0.041(2) Uani 1 1 d . . . . . C25 C 1.3469(6) 1.0501(7) 0.9571(7) 0.050(3) Uani 1 1 d . . . . . H25 H 1.332171 1.0743 0.899939 0.06 Uiso 1 1 calc R U . . . C26 C 1.3903(7) 1.0942(8) 1.0254(8) 0.056(3) Uani 1 1 d . . . . . H26 H 1.407795 1.148408 1.012494 0.067 Uiso 1 1 calc R U . . . C27 C 1.4084(8) 1.0626(7) 1.1097(8) 0.059(3) Uani 1 1 d . . . . . H27 H 1.434541 1.095533 1.155836 0.071 Uiso 1 1 calc R U . . . C28 C 1.3876(8) 0.9801(8) 1.1277(8) 0.068(3) Uani 1 1 d . . . . . H28 H 1.402153 0.956794 1.185331 0.082 Uiso 1 1 calc R U . . . C29 C 1.3455(7) 0.9323(7) 1.0603(7) 0.052(3) Uani 1 1 d . . . . . H29 H 1.331129 0.877098 1.07261 0.062 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 0.0353(8) 0.0478(9) 0.0425(7) 0.0071(7) -0.0042(6) -0.0031(7) C1 0.027(5) 0.092(9) 0.038(5) -0.010(5) -0.001(4) -0.009(6) O1 0.064(6) 0.074(6) 0.083(6) -0.019(5) 0.020(5) 0.013(5) C2 0.051(6) 0.040(6) 0.058(6) -0.007(5) -0.004(5) -0.008(5) O2 0.074(6) 0.058(6) 0.099(7) 0.001(5) -0.009(5) 0.010(5) C3 0.048(6) 0.067(7) 0.052(6) 0.007(6) -0.001(5) -0.002(6) O3 0.085(6) 0.122(9) 0.057(5) 0.042(6) -0.003(4) -0.013(6) C4 0.050(6) 0.042(6) 0.055(6) 0.010(5) -0.014(5) 0.001(5) O4 0.051(5) 0.072(6) 0.090(6) -0.005(5) 0.002(4) -0.014(5) S1 0.0483(14) 0.0502(16) 0.0433(12) 0.0039(12) -0.0037(10) -0.0130(13) C5 0.037(5) 0.038(5) 0.045(5) 0.012(4) -0.004(4) -0.010(4) Br1 0.0485(6) 0.0542(7) 0.0777(8) -0.0057(6) 0.0080(5) 0.0082(5) Br2 0.0535(6) 0.0541(6) 0.0411(5) 0.0005(5) 0.0029(4) -0.0051(5) Br3 0.0986(10) 0.0580(7) 0.0521(6) 0.0008(6) 0.0052(6) 0.0135(7) P1 0.0406(13) 0.0498(16) 0.0399(12) 0.0027(12) -0.0047(10) -0.0035(12) C6 0.038(5) 0.046(6) 0.055(5) -0.010(5) -0.003(4) 0.011(5) C7 0.068(7) 0.054(7) 0.054(6) -0.007(6) -0.015(5) 0.000(6) C8 0.058(8) 0.134(15) 0.060(7) -0.019(9) -0.006(6) 0.021(9) C9 0.071(9) 0.110(14) 0.069(9) -0.023(9) -0.005(7) 0.011(9) C10 0.087(10) 0.068(10) 0.123(14) -0.046(10) -0.014(9) -0.008(8) C11 0.080(8) 0.052(7) 0.056(6) -0.006(6) -0.005(6) 0.006(6) C12 0.038(5) 0.046(6) 0.054(6) -0.001(5) -0.013(4) 0.005(5) C13 0.061(7) 0.059(8) 0.080(8) 0.011(6) 0.001(6) -0.010(6) C14 0.045(7) 0.077(11) 0.128(12) -0.014(9) -0.018(7) 0.024(7) C15 0.069(9) 0.081(10) 0.085(9) -0.006(8) -0.030(7) 0.021(8) C16 0.072(9) 0.102(12) 0.089(10) 0.025(9) -0.020(8) 0.027(9) C17 0.061(7) 0.082(9) 0.089(9) 0.044(8) -0.014(6) 0.006(7) P2 0.0330(12) 0.0429(14) 0.0400(12) 0.0024(11) -0.0015(10) -0.0010(11) C18 0.036(5) 0.057(7) 0.029(4) 0.011(4) 0.002(4) 0.012(5) C19 0.060(7) 0.084(9) 0.063(7) -0.006(7) -0.004(5) 0.000(7) C20 0.055(7) 0.077(10) 0.073(8) 0.006(7) -0.005(6) 0.019(7) C21 0.081(10) 0.075(10) 0.067(8) 0.008(7) -0.002(7) 0.037(8) C22 0.098(11) 0.066(9) 0.054(7) 0.003(6) 0.006(7) 0.004(8) C23 0.050(6) 0.034(6) 0.068(7) -0.007(5) 0.010(5) -0.005(5) C24 0.038(5) 0.037(5) 0.047(5) -0.002(4) -0.009(4) -0.003(4) C25 0.036(5) 0.058(7) 0.057(6) -0.005(5) -0.005(5) 0.004(5) C26 0.051(6) 0.047(6) 0.068(7) -0.010(6) -0.005(6) 0.012(5) C27 0.058(7) 0.054(7) 0.064(7) -0.002(6) -0.019(6) 0.002(6) C28 0.067(7) 0.081(10) 0.055(6) 0.010(6) -0.019(6) -0.004(7) C29 0.059(7) 0.041(6) 0.054(6) 0.004(5) -0.017(5) -0.014(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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' S S 0.1246 0.1234 '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 C4 Mn1 C3 88.4(5) . . ? C4 Mn1 C2 94.3(5) . . ? C3 Mn1 C2 87.7(5) . . ? C4 Mn1 C1 86.8(5) . . ? C3 Mn1 C1 89.8(5) . . ? C2 Mn1 C1 177.2(5) . . ? C4 Mn1 P1 174.2(4) . . ? C3 Mn1 P1 92.3(3) . . ? C2 Mn1 P1 91.5(3) . . ? C1 Mn1 P1 87.4(3) . . ? C4 Mn1 P2 90.8(3) . . ? C3 Mn1 P2 179.2(3) . . ? C2 Mn1 P2 92.7(3) . . ? C1 Mn1 P2 89.9(3) . . ? P1 Mn1 P2 88.49(10) . . ? O1 C1 Mn1 178.1(9) . . ? O2 C2 Mn1 176.6(10) . . ? O3 C3 Mn1 176.3(10) . . ? O4 C4 Mn1 174.1(10) . . ? C5 S1 P1 99.9(3) . . ? S1 C5 P2 114.0(5) . . ? S1 C5 Br1 111.3(5) . . ? P2 C5 Br1 105.1(4) . . ? S1 C5 Br2 103.8(4) . . ? P2 C5 Br2 116.7(5) . . ? Br1 C5 Br2 105.6(4) . . ? C6 P1 C12 103.2(5) . . ? C6 P1 S1 101.9(4) . . ? C12 P1 S1 104.2(3) . . ? C6 P1 Mn1 113.3(3) . . ? C12 P1 Mn1 120.6(4) . . ? S1 P1 Mn1 111.65(13) . . ? C11 C6 C7 118.2(10) . . ? C11 C6 P1 122.2(8) . . ? C7 C6 P1 118.8(9) . . ? C8 C7 C6 122.6(13) . . ? C8 C7 H7 118.7 . . ? C6 C7 H7 118.7 . . ? C9 C8 C7 119.9(14) . . ? C9 C8 H8 120.1 . . ? C7 C8 H8 120.1 . . ? C8 C9 C10 120.3(14) . . ? C8 C9 H9 119.8 . . ? C10 C9 H9 119.8 . . ? C9 C10 C11 121.1(15) . . ? C9 C10 H10 119.4 . . ? C11 C10 H10 119.4 . . ? C6 C11 C10 117.8(12) . . ? C6 C11 H11 121.1 . . ? C10 C11 H11 121.1 . . ? C13 C12 C17 118.1(10) . . ? C13 C12 P1 120.9(9) . . ? C17 C12 P1 120.8(8) . . ? C12 C13 C14 118.7(12) . . ? C12 C13 H13 120.7 . . ? C14 C13 H13 120.7 . . ? C15 C14 C13 123.9(14) . . ? C15 C14 H14 118 . . ? C13 C14 H14 118 . . ? C14 C15 C16 118.9(13) . . ? C14 C15 H15 120.5 . . ? C16 C15 H15 120.5 . . ? C15 C16 C17 119.9(14) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? C16 C17 C12 120.4(13) . . ? C16 C17 H17 119.8 . . ? C12 C17 H17 119.8 . . ? C18 P2 C24 103.0(4) . . ? C18 P2 C5 107.7(4) . . ? C24 P2 C5 105.5(4) . . ? C18 P2 Mn1 111.0(3) . . ? C24 P2 Mn1 120.9(3) . . ? C5 P2 Mn1 108.0(3) . . ? C23 C18 C19 120.0(11) . . ? C23 C18 P2 123.1(7) . . ? C19 C18 P2 116.5(9) . . ? C20 C19 C18 118.6(13) . . ? C20 C19 H19 120.7 . . ? C18 C19 H19 120.7 . . ? C21 C20 C19 121.2(12) . . ? C21 C20 H20 119.4 . . ? C19 C20 H20 119.4 . . ? C22 C21 C20 119.1(12) . . ? C22 C21 H21 120.5 . . ? C20 C21 H21 120.5 . . ? C21 C22 C23 122.2(13) . . ? C21 C22 H22 118.9 . . ? C23 C22 H22 118.9 . . ? C18 C23 C22 118.8(10) . . ? C18 C23 H23 120.6 . . ? C22 C23 H23 120.6 . . ? C29 C24 C25 120.9(9) . . ? C29 C24 P2 120.0(8) . . ? C25 C24 P2 119.0(8) . . ? C26 C25 C24 117.3(10) . . ? C26 C25 H25 121.3 . . ? C24 C25 H25 121.3 . . ? C27 C26 C25 122.7(12) . . ? C27 C26 H26 118.6 . . ? C25 C26 H26 118.6 . . ? C26 C27 C28 119.0(11) . . ? C26 C27 H27 120.5 . . ? C28 C27 H27 120.5 . . ? C29 C28 C27 120.4(11) . . ? C29 C28 H28 119.8 . . ? C27 C28 H28 119.8 . . ? C24 C29 C28 119.4(10) . . ? C24 C29 H29 120.3 . . ? C28 C29 H29 120.3 . . ? 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 C4 1.835(11) . ? Mn1 C3 1.841(11) . ? Mn1 C2 1.861(12) . ? Mn1 C1 1.888(14) . ? Mn1 P1 2.321(3) . ? Mn1 P2 2.340(3) . ? C1 O1 1.109(14) . ? C2 O2 1.127(13) . ? C3 O3 1.108(12) . ? C4 O4 1.104(12) . ? S1 C5 1.785(10) . ? S1 P1 2.118(3) . ? C5 P2 1.868(9) . ? C5 Br1 1.978(10) . ? C5 Br2 1.989(9) . ? P1 C6 1.816(10) . ? P1 C12 1.823(10) . ? C6 C11 1.391(16) . ? C6 C7 1.392(15) . ? C7 C8 1.361(18) . ? C7 H7 0.93 . ? C8 C9 1.34(2) . ? C8 H8 0.93 . ? C9 C10 1.37(2) . ? C9 H9 0.93 . ? C10 C11 1.420(18) . ? C10 H10 0.93 . ? C11 H11 0.93 . ? C12 C13 1.377(15) . ? C12 C17 1.401(16) . ? C13 C14 1.386(17) . ? C13 H13 0.93 . ? C14 C15 1.32(2) . ? C14 H14 0.93 . ? C15 C16 1.37(2) . ? C15 H15 0.93 . ? C16 C17 1.393(17) . ? C16 H16 0.93 . ? C17 H17 0.93 . ? P2 C18 1.813(10) . ? P2 C24 1.829(9) . ? C18 C23 1.383(15) . ? C18 C19 1.402(15) . ? C19 C20 1.390(19) . ? C19 H19 0.93 . ? C20 C21 1.38(2) . ? C20 H20 0.93 . ? C21 C22 1.35(2) . ? C21 H21 0.93 . ? C22 C23 1.388(17) . ? C22 H22 0.93 . ? C23 H23 0.93 . ? C24 C29 1.341(14) . ? C24 C25 1.416(16) . ? C25 C26 1.369(15) . ? C25 H25 0.93 . ? C26 C27 1.333(16) . ? C26 H26 0.93 . ? C27 C28 1.386(18) . ? C27 H27 0.93 . ? C28 C29 1.384(16) . ? C28 H28 0.93 . ? C29 H29 0.93 . ? 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 P1 S1 C5 P2 -43.5(5) . . . . ? P1 S1 C5 Br1 75.2(4) . . . . ? P1 S1 C5 Br2 -171.6(3) . . . . ? C12 P1 C6 C11 -131.2(10) . . . . ? S1 P1 C6 C11 -23.4(10) . . . . ? Mn1 P1 C6 C11 96.7(10) . . . . ? C12 P1 C6 C7 59.2(9) . . . . ? S1 P1 C6 C7 167.0(8) . . . . ? Mn1 P1 C6 C7 -72.9(8) . . . . ? C11 C6 C7 C8 2.5(18) . . . . ? P1 C6 C7 C8 172.5(10) . . . . ? C6 C7 C8 C9 -2(2) . . . . ? C7 C8 C9 C10 2(2) . . . . ? C8 C9 C10 C11 -3(2) . . . . ? C7 C6 C11 C10 -2.9(17) . . . . ? P1 C6 C11 C10 -172.6(9) . . . . ? C9 C10 C11 C6 3(2) . . . . ? C6 P1 C12 C13 77.4(10) . . . . ? S1 P1 C12 C13 -28.7(10) . . . . ? Mn1 P1 C12 C13 -155.0(8) . . . . ? C6 P1 C12 C17 -97.5(10) . . . . ? S1 P1 C12 C17 156.4(9) . . . . ? Mn1 P1 C12 C17 30.2(11) . . . . ? C17 C12 C13 C14 -2.6(18) . . . . ? P1 C12 C13 C14 -177.6(10) . . . . ? C12 C13 C14 C15 4(2) . . . . ? C13 C14 C15 C16 -4(2) . . . . ? C14 C15 C16 C17 2(2) . . . . ? C15 C16 C17 C12 -1(2) . . . . ? C13 C12 C17 C16 1.3(19) . . . . ? P1 C12 C17 C16 176.3(11) . . . . ? S1 C5 P2 C18 -74.8(6) . . . . ? Br1 C5 P2 C18 163.1(4) . . . . ? Br2 C5 P2 C18 46.4(6) . . . . ? S1 C5 P2 C24 175.8(5) . . . . ? Br1 C5 P2 C24 53.6(5) . . . . ? Br2 C5 P2 C24 -63.1(6) . . . . ? S1 C5 P2 Mn1 45.1(6) . . . . ? Br1 C5 P2 Mn1 -77.0(4) . . . . ? Br2 C5 P2 Mn1 166.3(4) . . . . ? C24 P2 C18 C23 139.5(8) . . . . ? C5 P2 C18 C23 28.3(9) . . . . ? Mn1 P2 C18 C23 -89.7(8) . . . . ? C24 P2 C18 C19 -48.1(8) . . . . ? C5 P2 C18 C19 -159.3(7) . . . . ? Mn1 P2 C18 C19 82.7(8) . . . . ? C23 C18 C19 C20 1.9(16) . . . . ? P2 C18 C19 C20 -170.7(9) . . . . ? C18 C19 C20 C21 -0.3(18) . . . . ? C19 C20 C21 C22 -1.8(19) . . . . ? C20 C21 C22 C23 2.2(19) . . . . ? C19 C18 C23 C22 -1.6(15) . . . . ? P2 C18 C23 C22 170.6(8) . . . . ? C21 C22 C23 C18 -0.5(18) . . . . ? C18 P2 C24 C29 -44.4(10) . . . . ? C5 P2 C24 C29 68.4(10) . . . . ? Mn1 P2 C24 C29 -169.0(8) . . . . ? C18 P2 C24 C25 134.9(8) . . . . ? C5 P2 C24 C25 -112.3(8) . . . . ? Mn1 P2 C24 C25 10.3(9) . . . . ? C29 C24 C25 C26 1.3(15) . . . . ? P2 C24 C25 C26 -178.0(8) . . . . ? C24 C25 C26 C27 -3.5(16) . . . . ? C25 C26 C27 C28 4.2(18) . . . . ? C26 C27 C28 C29 -2.7(19) . . . . ? C25 C24 C29 C28 0.0(17) . . . . ? P2 C24 C29 C28 179.3(9) . . . . ? C27 C28 C29 C24 0.6(19) . . . . ? _cod_database_fobs_code 2108656