#------------------------------------------------------------------------------ #$Date: 2017-05-23 06:35:13 +0300 (Tue, 23 May 2017) $ #$Revision: 196896 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/05/62/7056214.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_7056214 loop_ _publ_author_name 'Pog\'any, Luk\'a\ 2\s(I)' _iucr_refine_instructions_details ; TITL jm152_a.res in P-1 lp238-2.res created by SHELXL-2016/6 at 23:29:57 on 05-Jan-2017 CELL 1.54186 9.8877 12.8918 13.8494 102.167 97.837 109.243 ZERR 2 0.0002 0.0002 0.0002 0.001 0.001 0.001 LATT 1 SFAC C H Br Fe N O UNIT 64 58 4 2 12 4 SADI 0.002 Fe1 N2A Fe1 N2B RIGU EADP C19A C19B EADP C18A C18B EADP C17A C17B EADP C16A C16B EADP C15A C15B EADP C14A C14B EADP N2A N2B L.S. 4 PLAN 20 SIZE 0.12 0.15 0.17 TEMP -163.15 MORE -1 BOND $H CONF LIST 4 fmap 2 acta ABIN MERG 2 REM REM REM WGHT 0.056900 0.400300 FVAR 0.51505 0.49347 BR1 3 0.161506 0.091347 -0.078902 11.00000 0.04807 0.03786 = 0.04291 0.00341 0.01649 0.01204 BR2 3 0.767900 0.862381 0.770903 11.00000 0.03960 0.05959 = 0.03133 0.01304 0.00000 0.01841 FE1 4 0.259102 0.621308 0.271469 11.00000 0.02191 0.02771 = 0.02468 0.00712 0.00401 0.00494 O1 6 0.252086 0.576967 0.125906 11.00000 0.02679 0.03169 = 0.02745 0.00975 0.00555 0.00530 O2 6 0.255434 0.675313 0.412412 11.00000 0.02501 0.03707 = 0.02829 0.00515 0.00651 0.00349 N1 5 0.050663 0.489381 0.234666 11.00000 0.02445 0.03368 = 0.02591 0.00824 0.00526 0.00616 N3 5 0.447037 0.772524 0.301934 11.00000 0.02402 0.03052 = 0.02665 0.00788 0.00647 0.00659 N4 5 0.376571 0.527025 0.303526 11.00000 0.03393 0.04081 = 0.03084 0.01029 0.00435 0.01472 N5 5 0.465453 0.506412 0.259007 11.00000 0.03963 0.06315 = 0.04219 0.01580 0.00298 0.02258 N6 5 0.550213 0.483761 0.218296 11.00000 0.06593 0.15750 = 0.06410 0.03544 0.02264 0.07353 C1 1 0.223816 0.469470 0.079614 11.00000 0.02405 0.03295 = 0.02320 0.00886 0.00025 0.00649 C2 1 0.304535 0.443911 0.007845 11.00000 0.02375 0.03751 = 0.02886 0.00944 0.00397 0.00580 AFIX 43 H2 2 0.373911 0.504935 -0.008507 11.00000 -1.20000 AFIX 0 C3 1 0.286187 0.333789 -0.039170 11.00000 0.02694 0.04468 = 0.02980 0.00642 0.00647 0.01128 AFIX 43 H3 2 0.344257 0.318799 -0.085628 11.00000 -1.20000 AFIX 0 C4 1 0.181404 0.244633 -0.017755 11.00000 0.03197 0.04146 = 0.02882 0.00747 0.00526 0.01018 C5 1 0.093154 0.264970 0.046607 11.00000 0.02878 0.03497 = 0.02792 0.00922 0.00449 0.00639 AFIX 43 H5 2 0.017978 0.202439 0.056677 11.00000 -1.20000 AFIX 0 C6 1 0.112626 0.376516 0.097440 11.00000 0.02425 0.03193 = 0.02343 0.00851 0.00192 0.00590 C7 1 0.014602 0.395313 0.164602 11.00000 0.02496 0.03034 = 0.02592 0.01168 0.00243 0.00585 C8 1 -0.132277 0.300716 0.145465 11.00000 0.02624 0.03068 = 0.02534 0.00736 0.00741 0.00593 C9 1 -0.249680 0.296575 0.074640 11.00000 0.03044 0.04260 = 0.03006 0.01559 0.00676 0.00633 AFIX 43 H9 2 -0.236466 0.352422 0.038026 11.00000 -1.20000 AFIX 0 C10 1 -0.386379 0.210206 0.057827 11.00000 0.02922 0.05441 = 0.02746 0.00799 0.00151 0.00327 AFIX 43 H10 2 -0.467231 0.208015 0.010596 11.00000 -1.20000 AFIX 0 C11 1 -0.405152 0.127522 0.109527 11.00000 0.03389 0.03818 = 0.03042 0.00116 0.01128 -0.00312 AFIX 43 H11 2 -0.498333 0.067940 0.096924 11.00000 -1.20000 AFIX 0 C12 1 -0.288397 0.131508 0.179551 11.00000 0.04342 0.03065 = 0.03442 0.01080 0.01383 0.00411 AFIX 43 H12 2 -0.301446 0.074455 0.214831 11.00000 -1.20000 AFIX 0 C13 1 -0.151978 0.218700 0.198521 11.00000 0.03445 0.03405 = 0.03190 0.01193 0.00875 0.01053 AFIX 43 H13 2 -0.072408 0.222159 0.247680 11.00000 -1.20000 AFIX 0 SAME 0.01 0.04 C14B > C19B PART 1 C14A 1 -0.043929 0.517866 0.300757 21.00000 0.01534 0.03018 = 0.02804 -0.00212 0.00020 -0.00289 AFIX 23 H14A 2 -0.002917 0.517745 0.370042 21.00000 -1.20000 H14B 2 -0.142024 0.455736 0.277392 21.00000 -1.20000 AFIX 0 C15A 1 -0.065310 0.630116 0.307659 21.00000 0.02534 0.03987 = 0.04522 0.00497 0.00774 0.00862 AFIX 23 H15A 2 -0.171050 0.608823 0.278570 21.00000 -1.20000 H15B 2 -0.050163 0.665549 0.380978 21.00000 -1.20000 AFIX 0 C16A 1 0.004144 0.714544 0.270653 21.00000 0.02443 0.03400 = 0.04352 0.00356 -0.00184 0.00924 AFIX 23 H16A 2 0.031785 0.785286 0.326148 21.00000 -1.20000 H16B 2 -0.071577 0.717478 0.217719 21.00000 -1.20000 AFIX 0 N2A 5 0.135582 0.727322 0.226274 21.00000 0.02776 0.03077 = 0.02681 0.00442 0.00456 0.00991 AFIX 13 H2A 2 0.100316 0.700282 0.150901 21.00000 -1.20000 AFIX 0 C17A 1 0.226331 0.850695 0.252889 21.00000 0.03566 0.02845 = 0.03601 0.01156 0.00448 0.01161 AFIX 23 H17A 2 0.262540 0.878658 0.327389 21.00000 -1.20000 H17B 2 0.162650 0.891598 0.233374 21.00000 -1.20000 AFIX 0 C18A 1 0.355975 0.881662 0.204682 21.00000 0.03998 0.03423 = 0.03730 0.01332 0.00711 0.01141 AFIX 23 H18A 2 0.416916 0.963306 0.236754 21.00000 -1.20000 H18B 2 0.318822 0.873641 0.132349 21.00000 -1.20000 AFIX 0 C19A 1 0.455911 0.812963 0.210323 21.00000 0.02458 0.02511 = 0.02769 0.00719 0.00449 -0.00142 AFIX 23 H19A 2 0.423336 0.747186 0.149335 21.00000 -1.20000 H19B 2 0.558498 0.861693 0.213747 21.00000 -1.20000 AFIX 0 PART 0 PART 2 C14B 1 -0.066001 0.504638 0.286431 -21.00000 0.01534 0.03018 = 0.02804 -0.00212 0.00020 -0.00289 AFIX 23 H14C 2 -0.029005 0.531186 0.360887 -21.00000 -1.20000 H14D 2 -0.152081 0.432198 0.269126 -21.00000 -1.20000 AFIX 0 C15B 1 -0.105998 0.594217 0.247147 -21.00000 0.02534 0.03987 = 0.04522 0.00497 0.00774 0.00862 AFIX 23 H15C 2 -0.181584 0.551579 0.183659 -21.00000 -1.20000 H15D 2 -0.156990 0.624431 0.296272 -21.00000 -1.20000 AFIX 0 C16B 1 -0.014761 0.686129 0.226674 -21.00000 0.02443 0.03400 = 0.04352 0.00356 -0.00184 0.00924 AFIX 23 H16C 2 -0.049491 0.747894 0.253469 -21.00000 -1.20000 H16D 2 -0.042327 0.669191 0.152005 -21.00000 -1.20000 AFIX 0 N2B 5 0.148003 0.743448 0.251466 -21.00000 0.02776 0.03077 = 0.02681 0.00442 0.00456 0.00991 AFIX 13 H2B 2 0.174977 0.801198 0.318621 -21.00000 -1.20000 AFIX 0 C17B 1 0.196943 0.807948 0.177506 -21.00000 0.03566 0.02845 = 0.03601 0.01156 0.00448 0.01161 AFIX 23 H17C 2 0.137023 0.855155 0.169915 -21.00000 -1.20000 H17D 2 0.177034 0.752627 0.110844 -21.00000 -1.20000 AFIX 0 C18B 1 0.356413 0.884387 0.204942 -21.00000 0.03998 0.03423 = 0.03730 0.01332 0.00711 0.01141 AFIX 23 H18C 2 0.373495 0.943758 0.268534 -21.00000 -1.20000 H18D 2 0.376036 0.923741 0.151307 -21.00000 -1.20000 AFIX 0 C19B 1 0.469091 0.827851 0.219365 -21.00000 0.02458 0.02511 = 0.02769 0.00719 0.00449 -0.00142 AFIX 23 H19C 2 0.457308 0.770230 0.155780 -21.00000 -1.20000 H19D 2 0.569802 0.886112 0.236123 -21.00000 -1.20000 AFIX 0 PART 0 C20 1 0.541542 0.821535 0.387932 11.00000 0.02394 0.02830 = 0.02910 0.00670 0.00634 0.00851 C21 1 0.682929 0.916489 0.396520 11.00000 0.02400 0.03117 = 0.02696 0.00813 0.00386 0.00752 C22 1 0.702282 1.029803 0.436723 11.00000 0.02904 0.03466 = 0.03282 0.00723 0.00770 0.00865 AFIX 43 H22 2 0.625800 1.048079 0.461791 11.00000 -1.20000 AFIX 0 C23 1 0.832946 1.116660 0.440498 11.00000 0.03029 0.03277 = 0.03378 0.00654 0.00197 0.00534 AFIX 43 H23 2 0.845510 1.194191 0.467565 11.00000 -1.20000 AFIX 0 C24 1 0.945173 1.089874 0.404604 11.00000 0.02311 0.04062 = 0.03705 0.01512 0.00248 0.00371 AFIX 43 H24 2 1.034686 1.149060 0.407047 11.00000 -1.20000 AFIX 0 C25 1 0.926463 0.977259 0.365424 11.00000 0.02663 0.04686 = 0.04578 0.01574 0.01147 0.01238 AFIX 43 H25 2 1.003266 0.959100 0.340750 11.00000 -1.20000 AFIX 0 C26 1 0.796690 0.890528 0.361781 11.00000 0.02754 0.03705 = 0.04199 0.00918 0.00958 0.00981 AFIX 43 H26 2 0.785174 0.813095 0.335520 11.00000 -1.20000 AFIX 0 C27 1 0.513431 0.787214 0.480360 11.00000 0.02658 0.02884 = 0.02771 0.00607 0.00721 0.01042 C28 1 0.629797 0.831041 0.566848 11.00000 0.02555 0.03399 = 0.03077 0.00620 0.00511 0.01059 AFIX 43 H28 2 0.724197 0.879283 0.563382 11.00000 -1.20000 AFIX 0 C29 1 0.608280 0.804831 0.655920 11.00000 0.03561 0.03762 = 0.02772 0.00604 0.00380 0.01518 C30 1 0.470328 0.737636 0.664544 11.00000 0.04567 0.04001 = 0.02735 0.00903 0.01167 0.01354 AFIX 43 H30 2 0.456377 0.720320 0.726681 11.00000 -1.20000 AFIX 0 C31 1 0.354154 0.696518 0.581726 11.00000 0.03500 0.03957 = 0.02905 0.00592 0.01016 0.00400 AFIX 43 H31 2 0.259299 0.652724 0.588288 11.00000 -1.20000 AFIX 0 C32 1 0.372059 0.717583 0.487616 11.00000 0.02764 0.02952 = 0.02613 0.00393 0.00522 0.00688 HKLF 4 REM jm152_a.res in P-1 REM R1 = 0.0329 for 5426 Fo > 4sig(Fo) and 0.0352 for all 5978 data REM 410 parameters refined using 483 restraints END WGHT 0.0570 0.4007 REM Highest difference peak 0.629, deepest hole -0.839, 1-sigma level 0.065 Q1 1 0.0842 0.0838 -0.1161 11.00000 0.05 0.63 Q2 1 0.5013 0.5578 0.3430 11.00000 0.05 0.54 Q3 1 -0.0431 0.6175 0.1607 11.00000 0.05 0.35 Q4 1 0.0230 0.7222 0.3481 11.00000 0.05 0.35 Q5 1 0.7009 0.8225 0.8077 11.00000 0.05 0.32 Q6 1 -0.0420 0.7765 0.2294 11.00000 0.05 0.27 Q7 1 0.1619 0.2041 -0.0403 11.00000 0.05 0.27 Q8 1 0.5260 0.7986 0.4338 11.00000 0.05 0.25 Q9 1 0.1121 0.2470 -0.0036 11.00000 0.05 0.25 Q10 1 0.1124 -0.0201 -0.0635 11.00000 0.05 0.24 Q11 1 0.2930 0.6873 0.3740 11.00000 0.05 0.24 Q12 1 0.6217 0.8171 0.6123 11.00000 0.05 0.22 Q13 1 0.1750 0.6998 0.2567 11.00000 0.05 0.22 Q14 1 0.8022 0.9789 0.7924 11.00000 0.05 0.22 Q15 1 0.1821 0.1147 -0.1502 11.00000 0.05 0.21 Q16 1 0.1279 0.5265 0.2447 11.00000 0.05 0.21 Q17 1 0.2441 0.2806 -0.0078 11.00000 0.05 0.20 Q18 1 0.2094 0.2829 -0.0507 11.00000 0.05 0.20 Q19 1 0.0648 -0.0069 -0.1319 11.00000 0.05 0.20 Q20 1 0.3681 0.7373 0.3158 11.00000 0.05 0.20 REM The information below was added by Olex2. REM REM R1 = 0.0329 for 5426 Fo > 4sig(Fo) and 0.0352 for all 57949 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.63, deepest hole -0.84 REM Mean Shift 0, Max Shift -0.001. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.0352 REM R1_gt = 0.0329 REM wR_ref = 0.0908 REM GOOF = 1.123 REM Shift_max = -0.001 REM Shift_mean = 0 REM Reflections_all = 57949 REM Reflections_gt = 5426 REM Parameters = n/a REM Hole = -0.84 REM Peak = 0.63 REM Flack = n/a ; _cod_data_source_file c7nj00617a2.cif _cod_data_source_block lp238-2 _cod_database_code 7056214 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.484 _shelx_estimated_absorpt_t_min 0.379 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups 2. Restrained distances Fe1-N2A \\sim Fe1-N2B with sigma of 0.002 3. Uiso/Uaniso restraints and constraints Uanis(C19A) = Uanis(C19B) Uanis(C18A) = Uanis(C18B) Uanis(C17A) = Uanis(C17B) Uanis(C16A) = Uanis(C16B) Uanis(C15A) = Uanis(C15B) Uanis(C14A) = Uanis(C14B) Uanis(N2A) = Uanis(N2B) 4. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 5. Same fragment restrains {C14B, C15B, C16B, N2B, C17B, C18B, C19B} sigma for 1-2: 0.01, 1-3: 0.04 as {C14A, C15A, C16A, N2A, C17A, C18A, C19A} 6. Others Sof(C14B)=Sof(H14C)=Sof(H14D)=Sof(C15B)=Sof(H15C)=Sof(H15D)=Sof(C16B)= Sof(H16C)=Sof(H16D)=Sof(N2B)=Sof(H2B)=Sof(C17B)=Sof(H17C)=Sof(H17D)=Sof(C18B)= Sof(H18C)=Sof(H18D)=Sof(C19B)=Sof(H19C)=Sof(H19D)=1-FVAR(1) Sof(C14A)=Sof(H14A)=Sof(H14B)=Sof(C15A)=Sof(H15A)=Sof(H15B)=Sof(C16A)= Sof(H16A)=Sof(H16B)=Sof(N2A)=Sof(H2A)=Sof(C17A)=Sof(H17A)=Sof(H17B)=Sof(C18A)= Sof(H18A)=Sof(H18B)=Sof(C19A)=Sof(H19A)=Sof(H19B)=FVAR(1) 7.a Ternary CH refined with riding coordinates: N2A(H2A), N2B(H2B) 7.b Secondary CH2 refined with riding coordinates: C14A(H14A,H14B), C15A(H15A,H15B), C16A(H16A,H16B), C17A(H17A,H17B), C18A(H18A, H18B), C19A(H19A,H19B), C14B(H14C,H14D), C15B(H15C,H15D), C16B(H16C,H16D), C17B(H17C,H17D), C18B(H18C,H18D), C19B(H19C,H19D) 7.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30), C31(H31) ; _shelx_fab_checksum 27125 _shelx_fab_file ; -12 5 1 -0.0594 0.0000 -12 5 2 -0.0060 0.0000 -12 5 3 0.0372 0.0000 -12 6 1 -0.0162 0.0000 -12 6 2 -0.1008 0.0000 -12 6 3 0.2430 0.0000 -12 6 4 -0.3341 0.0000 -12 7 1 -0.1015 0.0000 -12 7 2 0.3027 0.0000 -12 7 3 -0.4454 0.0000 -11 0 2 0.2664 0.0000 -11 0 5 0.3925 0.0000 -11 0 6 -0.4173 0.0000 -11 1 1 0.6649 0.0000 -11 1 2 -0.3674 0.0000 -11 1 3 -0.0458 0.0000 -11 1 4 0.3651 0.0000 -11 1 5 -0.4396 0.0000 -11 1 6 0.2704 0.0000 -11 2 1 -0.6297 0.0000 -11 2 2 0.2844 0.0000 -11 2 3 0.0668 0.0000 -11 2 4 -0.2352 0.0000 -11 2 5 0.1572 0.0000 -11 2 6 0.0654 0.0000 -11 3 1 0.3525 0.0000 -11 3 2 -0.1678 0.0000 -11 3 3 0.0702 0.0000 -11 3 4 -0.0994 0.0000 -11 3 5 0.2000 0.0000 -11 4 1 -0.0639 0.0000 -11 4 2 0.1160 0.0000 -11 4 3 -0.2481 0.0000 -11 4 4 0.3567 0.0000 -11 4 5 -0.3467 0.0000 -11 4 6 0.2072 0.0000 -11 5 1 -0.1304 0.0000 -11 5 2 -0.0676 0.0000 -11 5 3 0.2826 0.0000 -11 5 4 -0.3670 0.0000 -11 5 5 0.2652 0.0000 -11 5 6 -0.0625 0.0000 -11 5 7 -0.0825 0.0000 -11 6 1 0.2396 0.0000 -11 6 2 -0.0324 0.0000 -11 6 3 -0.1561 0.0000 -11 6 4 0.2142 0.0000 -11 6 5 -0.1373 0.0000 -11 6 6 0.0251 0.0000 -11 6 7 0.0169 0.0000 -11 7 1 -0.2667 0.0000 -11 7 2 0.1216 0.0000 -11 7 3 0.0069 0.0000 -11 7 4 -0.0710 0.0000 -11 7 5 0.0907 0.0000 -11 7 6 -0.1061 0.0000 -11 8 1 0.1775 0.0000 -11 8 2 -0.1127 0.0000 -11 8 3 0.0601 0.0000 -11 8 4 -0.0020 0.0000 -11 8 5 -0.0796 0.0000 -11 8 6 0.1519 0.0000 -11 9 1 0.0180 0.0000 -11 9 2 0.0173 0.0000 -11 9 3 -0.0624 0.0000 -11 9 4 0.0594 0.0000 -11 9 5 -0.0093 0.0000 -11 10 1 -0.1814 0.0000 -11 10 2 0.0515 0.0000 -11 10 3 0.0733 0.0000 -11 10 4 -0.1476 0.0000 -11 11 1 0.1409 0.0000 -10 -4 4 -0.2648 0.0000 -10 -4 5 0.2686 0.0000 -10 -4 6 -0.1610 0.0000 -10 -3 3 -0.3228 0.0000 -10 -3 4 0.2612 0.0000 -10 -3 5 -0.0847 0.0000 -10 -3 6 -0.1611 0.0000 -10 -3 7 0.3655 0.0000 -10 -3 8 -0.4163 0.0000 -10 -2 1 0.6075 0.0000 -10 -2 2 -0.4457 0.0000 -10 -2 3 0.1750 0.0000 -10 -2 4 0.1204 0.0000 -10 -2 5 -0.3666 0.0000 -10 -2 6 0.5014 0.0000 -10 -2 7 -0.4859 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1 0.7320 0.0000 8 -12 2 -0.9498 0.0000 8 -12 3 1.1809 0.0000 8 -12 4 -1.3786 0.0000 8 -12 5 1.5145 0.0000 8 -12 6 -1.4919 0.0000 8 -12 7 1.2051 0.0000 8 -12 8 -0.7010 0.0000 8 -12 9 0.2017 0.0000 8 -11 0 0.8643 0.0000 8 -11 1 -1.1281 0.0000 8 -11 2 1.3448 0.0000 8 -11 3 -1.4638 0.0000 8 -11 4 1.5151 0.0000 8 -11 5 -1.4701 0.0000 8 -11 6 1.2291 0.0000 8 -11 7 -0.7833 0.0000 8 -11 8 0.3089 0.0000 8 -11 9 -0.0217 0.0000 8 -10 0 -1.2642 0.0000 8 -10 1 1.6000 0.0000 8 -10 2 -1.6325 0.0000 8 -10 3 1.4141 0.0000 8 -10 4 -1.0592 0.0000 8 -10 5 0.6213 0.0000 8 -10 6 -0.1552 0.0000 8 -10 7 -0.1928 0.0000 8 -10 8 0.2720 0.0000 8 -10 9 -0.1120 0.0000 8 -10 10 -0.0680 0.0000 8 -9 0 1.5937 0.0000 8 -9 1 -1.6836 0.0000 8 -9 2 1.3293 0.0000 8 -9 3 -0.7141 0.0000 8 -9 4 0.0347 0.0000 8 -9 5 0.5434 0.0000 8 -9 6 -0.8488 0.0000 8 -9 7 0.7658 0.0000 8 -9 8 -0.3825 0.0000 8 -9 9 -0.0065 0.0000 8 -9 10 0.1362 0.0000 8 -8 0 -1.2216 0.0000 8 -8 1 0.7619 0.0000 8 -8 2 -0.0346 0.0000 8 -8 3 -0.6814 0.0000 8 -8 4 1.1803 0.0000 8 -8 5 -1.3275 0.0000 8 -8 6 1.0741 0.0000 8 -8 7 -0.5435 0.0000 8 -8 8 0.0370 0.0000 8 -8 9 0.1641 0.0000 8 -8 10 -0.0396 0.0000 8 -8 11 -0.1696 0.0000 8 -7 0 -0.0649 0.0000 8 -7 1 0.9445 0.0000 8 -7 2 -1.6744 0.0000 8 -7 3 2.0146 0.0000 8 -7 4 -1.8949 0.0000 8 -7 5 1.3806 0.0000 8 -7 6 -0.6649 0.0000 8 -7 7 0.0436 0.0000 8 -7 8 0.2286 0.0000 8 -7 9 -0.1308 0.0000 8 -7 10 -0.1025 0.0000 8 -7 11 0.2052 0.0000 8 -6 0 1.6663 0.0000 8 -6 1 -2.3503 0.0000 8 -6 2 2.5654 0.0000 8 -6 3 -2.2812 0.0000 8 -6 4 1.6311 0.0000 8 -6 5 -0.8349 0.0000 8 -6 6 0.1492 0.0000 8 -6 7 0.2165 0.0000 8 -6 8 -0.2264 0.0000 8 -6 9 0.0563 0.0000 8 -6 10 0.0554 0.0000 8 -6 11 -0.0177 0.0000 8 -5 0 -2.7085 0.0000 8 -5 1 2.6093 0.0000 8 -5 2 -2.0780 0.0000 8 -5 3 1.3419 0.0000 8 -5 4 -0.6283 0.0000 8 -5 5 0.0877 0.0000 8 -5 6 0.2062 0.0000 8 -5 7 -0.2636 0.0000 8 -5 8 0.1910 0.0000 8 -5 9 -0.1300 0.0000 8 -5 10 0.1390 0.0000 8 -5 11 -0.1575 0.0000 8 -4 0 2.6210 0.0000 8 -4 1 -1.7339 0.0000 8 -4 2 0.7371 0.0000 8 -4 3 0.0262 0.0000 8 -4 4 -0.4112 0.0000 8 -4 5 0.4720 0.0000 8 -4 6 -0.3578 0.0000 8 -4 7 0.2233 0.0000 8 -4 8 -0.1687 0.0000 8 -4 9 0.1910 0.0000 8 -4 10 -0.1960 0.0000 8 -3 0 -1.3123 0.0000 8 -3 1 0.2135 0.0000 8 -3 2 0.6583 0.0000 8 -3 3 -1.0531 0.0000 8 -3 4 0.9792 0.0000 8 -3 5 -0.6292 0.0000 8 -3 6 0.2467 0.0000 8 -3 7 -0.0153 0.0000 8 -3 8 -0.0207 0.0000 8 -3 9 -0.0344 0.0000 8 -3 10 0.0330 0.0000 8 -2 0 -0.6414 0.0000 8 -2 1 1.2768 0.0000 8 -2 2 -1.5451 0.0000 8 -2 3 1.4019 0.0000 8 -2 4 -0.9524 0.0000 8 -2 5 0.3869 0.0000 8 -2 6 0.0846 0.0000 8 -2 7 -0.3168 0.0000 8 -2 8 0.3107 0.0000 8 -2 9 -0.1994 0.0000 8 -2 10 0.1220 0.0000 8 -1 0 2.0289 0.0000 8 -1 1 -1.8715 0.0000 8 -1 2 1.4684 0.0000 8 -1 3 -0.9477 0.0000 8 -1 4 0.4094 0.0000 8 -1 5 0.0635 0.0000 8 -1 6 -0.3830 0.0000 8 -1 7 0.4944 0.0000 8 -1 8 -0.4265 0.0000 8 -1 9 0.2698 0.0000 8 0 0 -1.9002 0.0000 8 0 1 1.1021 0.0000 8 0 2 -0.3798 0.0000 8 0 3 -0.0993 0.0000 8 0 4 0.3357 0.0000 8 0 5 -0.4159 0.0000 8 0 6 0.4217 0.0000 8 0 7 -0.3941 0.0000 8 0 8 0.3308 0.0000 8 0 9 -0.2071 0.0000 8 1 0 0.5838 0.0000 8 1 1 0.3387 0.0000 8 1 2 -0.8706 0.0000 8 1 3 0.9489 0.0000 8 1 4 -0.7175 0.0000 8 1 5 0.4108 0.0000 8 1 6 -0.2181 0.0000 8 1 7 0.1852 0.0000 8 1 8 -0.2111 0.0000 8 2 0 0.6344 0.0000 8 2 1 -1.1168 0.0000 8 2 2 1.1604 0.0000 8 2 3 -0.8503 0.0000 8 2 4 0.4008 0.0000 8 2 5 -0.0525 0.0000 8 2 6 -0.0580 0.0000 8 2 7 -0.0241 0.0000 8 3 0 -0.8925 0.0000 8 3 1 0.7197 0.0000 8 3 2 -0.3782 0.0000 8 3 3 0.0036 0.0000 8 3 4 0.2678 0.0000 8 3 5 -0.3463 0.0000 8 4 0 0.4204 0.0000 8 4 1 0.1313 0.0000 8 4 2 -0.5170 0.0000 8 4 3 0.6770 0.0000 8 5 0 0.0957 0.0000 8 5 1 -0.5673 0.0000 8 5 2 0.7520 0.0000 8 6 0 -0.2968 0.0000 8 6 1 0.4770 0.0000 9 -13 0 -0.5310 0.0000 9 -13 1 0.6037 0.0000 9 -13 2 -0.6116 0.0000 9 -13 3 0.5674 0.0000 9 -13 4 -0.5303 0.0000 9 -13 5 0.4909 0.0000 9 -12 0 0.5281 0.0000 9 -12 1 -0.4713 0.0000 9 -12 2 0.3076 0.0000 9 -12 3 -0.1607 0.0000 9 -12 4 0.0934 0.0000 9 -12 5 -0.0487 0.0000 9 -12 6 -0.0238 0.0000 9 -12 7 0.0663 0.0000 9 -11 0 -0.2676 0.0000 9 -11 1 0.0286 0.0000 9 -11 2 0.2601 0.0000 9 -11 3 -0.4611 0.0000 9 -11 4 0.5606 0.0000 9 -11 5 -0.5876 0.0000 9 -11 6 0.4998 0.0000 9 -11 7 -0.2458 0.0000 9 -10 0 -0.3176 0.0000 9 -10 1 0.6489 0.0000 9 -10 2 -0.8737 0.0000 9 -10 3 0.9473 0.0000 9 -10 4 -0.9067 0.0000 9 -10 5 0.7389 0.0000 9 -10 6 -0.4030 0.0000 9 -10 7 -0.0168 0.0000 9 -10 8 0.2902 0.0000 9 -9 0 1.1848 0.0000 9 -9 1 -1.3684 0.0000 9 -9 2 1.2839 0.0000 9 -9 3 -1.0140 0.0000 9 -9 4 0.6443 0.0000 9 -9 5 -0.2061 0.0000 9 -9 6 -0.2210 0.0000 9 -9 7 0.4550 0.0000 9 -9 8 -0.3586 0.0000 9 -9 9 0.0272 0.0000 9 -8 0 -1.8010 0.0000 9 -8 1 1.5901 0.0000 9 -8 2 -1.1113 0.0000 9 -8 3 0.5326 0.0000 9 -8 4 0.0259 0.0000 9 -8 5 -0.4651 0.0000 9 -8 6 0.6533 0.0000 9 -8 7 -0.5073 0.0000 9 -8 8 0.1357 0.0000 9 -8 9 0.1864 0.0000 9 -7 0 1.5248 0.0000 9 -7 1 -0.9066 0.0000 9 -7 2 0.2507 0.0000 9 -7 3 0.2768 0.0000 9 -7 4 -0.5964 0.0000 9 -7 5 0.6604 0.0000 9 -7 6 -0.4593 0.0000 9 -7 7 0.1028 0.0000 9 -7 8 0.1826 0.0000 9 -7 9 -0.2188 0.0000 9 -6 0 -0.4410 0.0000 9 -6 1 -0.2802 0.0000 9 -6 2 0.7436 0.0000 9 -6 3 -0.8691 0.0000 9 -6 4 0.6959 0.0000 9 -6 5 -0.3241 0.0000 9 -6 6 -0.0962 0.0000 9 -6 7 0.3780 0.0000 9 -6 8 -0.3928 0.0000 9 -6 9 0.1861 0.0000 9 -5 0 -0.6869 0.0000 9 -5 1 1.1105 0.0000 9 -5 2 -1.1632 0.0000 9 -5 3 0.8684 0.0000 9 -5 4 -0.3567 0.0000 9 -5 5 -0.1903 0.0000 9 -5 6 0.5822 0.0000 9 -5 7 -0.6884 0.0000 9 -5 8 0.5237 0.0000 9 -5 9 -0.2526 0.0000 9 -4 0 1.2719 0.0000 9 -4 1 -1.1996 0.0000 9 -4 2 0.8884 0.0000 9 -4 3 -0.4126 0.0000 9 -4 4 -0.1177 0.0000 9 -4 5 0.5704 0.0000 9 -4 6 -0.8154 0.0000 9 -4 7 0.7912 0.0000 9 -4 8 -0.5660 0.0000 9 -4 9 0.2990 0.0000 9 -3 0 -1.2222 0.0000 9 -3 1 0.7341 0.0000 9 -3 2 -0.2564 0.0000 9 -3 3 -0.1455 0.0000 9 -3 4 0.4582 0.0000 9 -3 5 -0.6632 0.0000 9 -3 6 0.7153 0.0000 9 -3 7 -0.5958 0.0000 9 -3 8 0.3654 0.0000 9 -2 0 0.5974 0.0000 9 -2 1 0.0525 0.0000 9 -2 2 -0.4519 0.0000 9 -2 3 0.5789 0.0000 9 -2 4 -0.5290 0.0000 9 -2 5 0.4051 0.0000 9 -2 6 -0.2590 0.0000 9 -2 7 0.1122 0.0000 9 -2 8 0.0148 0.0000 9 -1 0 0.3660 0.0000 9 -1 1 -0.8442 0.0000 9 -1 2 0.9265 0.0000 9 -1 3 -0.6682 0.0000 9 -1 4 0.2574 0.0000 9 -1 5 0.1078 0.0000 9 -1 6 -0.3049 0.0000 9 -1 7 0.3177 0.0000 9 0 0 -0.9864 0.0000 9 0 1 1.0104 0.0000 9 0 2 -0.7023 0.0000 9 0 3 0.1999 0.0000 9 0 4 0.2872 0.0000 9 0 5 -0.5738 0.0000 9 0 6 0.5797 0.0000 9 0 7 -0.3685 0.0000 9 1 0 0.6562 0.0000 9 1 1 -0.2255 0.0000 9 1 2 -0.2391 0.0000 9 1 3 0.6021 0.0000 9 1 4 -0.7675 0.0000 9 1 5 0.7035 0.0000 9 1 6 -0.4608 0.0000 9 2 0 0.2997 0.0000 9 2 1 -0.8376 0.0000 9 2 2 1.0953 0.0000 9 2 3 -1.0561 0.0000 9 2 4 0.8081 0.0000 9 3 0 -0.9009 0.0000 9 3 1 1.1685 0.0000 9 3 2 -1.0982 0.0000 9 4 0 0.7057 0.0000 9 4 1 -0.6638 0.0000 10 -12 0 0.6387 0.0000 10 -12 1 -0.6585 0.0000 10 -12 2 0.5655 0.0000 10 -12 3 -0.4285 0.0000 10 -12 4 0.3386 0.0000 10 -11 0 -0.8087 0.0000 10 -11 1 0.6396 0.0000 10 -11 2 -0.4228 0.0000 10 -11 3 0.2885 0.0000 10 -11 4 -0.2485 0.0000 10 -11 5 0.2002 0.0000 10 -10 0 0.6159 0.0000 10 -10 1 -0.2677 0.0000 10 -10 2 0.0141 0.0000 10 -10 3 0.0767 0.0000 10 -10 4 -0.0846 0.0000 10 -10 5 0.0960 0.0000 10 -10 6 -0.0860 0.0000 10 -9 0 -0.1306 0.0000 10 -9 1 -0.2147 0.0000 10 -9 2 0.3518 0.0000 10 -9 3 -0.3284 0.0000 10 -9 4 0.2466 0.0000 10 -9 5 -0.1319 0.0000 10 -9 6 -0.0375 0.0000 10 -9 7 0.2055 0.0000 10 -8 0 -0.3921 0.0000 10 -8 1 0.5229 0.0000 10 -8 2 -0.4262 0.0000 10 -8 3 0.2175 0.0000 10 -8 4 0.0195 0.0000 10 -8 5 -0.2564 0.0000 10 -8 6 0.4328 0.0000 10 -8 7 -0.4328 0.0000 10 -7 0 0.5630 0.0000 10 -7 1 -0.4103 0.0000 10 -7 2 0.1167 0.0000 10 -7 3 0.2122 0.0000 10 -7 4 -0.5102 0.0000 10 -7 5 0.7102 0.0000 10 -7 6 -0.7168 0.0000 10 -7 7 0.4853 0.0000 10 -6 0 -0.2134 0.0000 10 -6 1 -0.1056 0.0000 10 -6 2 0.4070 0.0000 10 -6 3 -0.6477 0.0000 10 -6 4 0.8017 0.0000 10 -6 5 -0.8179 0.0000 10 -6 6 0.6515 0.0000 10 -6 7 -0.3484 0.0000 10 -5 0 -0.3535 0.0000 10 -5 1 0.6514 0.0000 10 -5 2 -0.7742 0.0000 10 -5 3 0.7612 0.0000 10 -5 4 -0.6653 0.0000 10 -5 5 0.5055 0.0000 10 -5 6 -0.2951 0.0000 10 -5 7 0.0898 0.0000 10 -4 0 0.7072 0.0000 10 -4 1 -0.8620 0.0000 10 -4 2 0.7520 0.0000 10 -4 3 -0.4866 0.0000 10 -4 4 0.1956 0.0000 10 -4 5 0.0401 0.0000 10 -4 6 -0.1857 0.0000 10 -4 7 0.2264 0.0000 10 -3 0 -0.7184 0.0000 10 -3 1 0.6913 0.0000 10 -3 2 -0.4088 0.0000 10 -3 3 0.0121 0.0000 10 -3 4 0.3415 0.0000 10 -3 5 -0.5469 0.0000 10 -3 6 0.5661 0.0000 10 -2 0 0.4285 0.0000 10 -2 1 -0.2290 0.0000 10 -2 2 -0.1016 0.0000 10 -2 3 0.4442 0.0000 10 -2 4 -0.6851 0.0000 10 -2 5 0.7449 0.0000 10 -2 6 -0.6034 0.0000 10 -1 0 0.1573 0.0000 10 -1 1 -0.4400 0.0000 10 -1 2 0.6392 0.0000 10 -1 3 -0.7230 0.0000 10 -1 4 0.6901 0.0000 10 -1 5 -0.5420 0.0000 10 0 0 -0.8141 0.0000 10 0 1 1.0002 0.0000 10 0 2 -0.9284 0.0000 10 0 3 0.6895 0.0000 10 0 4 -0.4062 0.0000 10 1 0 1.0252 0.0000 10 1 1 -0.9925 0.0000 10 1 2 0.7160 0.0000 10 2 0 -0.6005 0.0000 11 -11 0 -0.2481 0.0000 11 -10 0 0.2361 0.0000 11 -10 1 -0.1927 0.0000 11 -10 2 0.1233 0.0000 11 -10 3 -0.1080 0.0000 11 -9 0 -0.0059 0.0000 11 -9 1 -0.0184 0.0000 11 -9 2 0.0012 0.0000 11 -9 3 0.0457 0.0000 11 -9 4 -0.0580 0.0000 11 -8 0 -0.2251 0.0000 11 -8 1 0.2117 0.0000 11 -8 2 -0.1471 0.0000 11 -8 3 0.0939 0.0000 11 -8 4 -0.0877 0.0000 11 -7 0 0.3450 0.0000 11 -7 1 -0.3187 0.0000 11 -7 2 0.2288 0.0000 11 -7 3 -0.1400 0.0000 11 -7 4 0.0717 0.0000 11 -7 5 -0.0055 0.0000 11 -6 0 -0.3402 0.0000 11 -6 1 0.2905 0.0000 11 -6 2 -0.1399 0.0000 11 -6 3 -0.0297 0.0000 11 -6 4 0.1597 0.0000 11 -6 5 -0.2182 0.0000 11 -5 0 0.1850 0.0000 11 -5 1 -0.0716 0.0000 11 -5 2 -0.1372 0.0000 11 -5 3 0.3362 0.0000 11 -5 4 -0.4442 0.0000 11 -4 0 0.1320 0.0000 11 -4 1 -0.2832 0.0000 11 -4 2 0.4432 0.0000 11 -4 3 -0.5494 0.0000 11 -4 4 0.5662 0.0000 11 -3 0 -0.5241 0.0000 11 -3 1 0.6027 0.0000 11 -3 2 -0.5846 0.0000 11 -3 3 0.5201 0.0000 11 -3 4 -0.4440 0.0000 11 -2 0 0.7889 0.0000 11 -2 1 -0.7151 0.0000 11 -2 2 0.5092 0.0000 11 -2 3 -0.3131 0.0000 11 -1 0 -0.7154 0.0000 11 -1 1 0.5456 0.0000 12 -6 0 0.0638 0.0000 12 -5 0 0.1033 0.0000 ; _shelx_shelxl_version_number 2016/6 _olex2_submission_special_instructions 'No special instructions were received' 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 Br1 Br 0.16151(3) 0.09135(2) -0.07890(2) 0.04454(10) Uani 1 1 d . U . . . Br2 Br 0.76790(3) 0.86238(3) 0.77090(2) 0.04421(10) Uani 1 1 d . U . . . Fe1 Fe 0.25910(4) 0.62131(3) 0.27147(3) 0.02601(10) Uani 1 1 d D U . . . O1 O 0.25209(17) 0.57697(14) 0.12591(12) 0.0299(3) Uani 1 1 d . U . . . O2 O 0.25543(17) 0.67531(15) 0.41241(12) 0.0328(4) Uani 1 1 d . U . . . N1 N 0.0507(2) 0.48938(17) 0.23467(15) 0.0292(4) Uani 1 1 d . U . . . N3 N 0.4470(2) 0.77252(16) 0.30193(15) 0.0279(4) Uani 1 1 d . U . . . N4 N 0.3766(2) 0.52703(19) 0.30353(16) 0.0352(5) Uani 1 1 d . U . . . N5 N 0.4655(3) 0.5064(2) 0.25901(19) 0.0478(6) Uani 1 1 d . U . . . N6 N 0.5502(4) 0.4838(4) 0.2183(3) 0.0857(12) Uani 1 1 d . U . . . C1 C 0.2238(2) 0.4695(2) 0.07961(17) 0.0281(5) Uani 1 1 d . U . . . C2 C 0.3045(3) 0.4439(2) 0.00784(18) 0.0316(5) Uani 1 1 d . U . . . H2 H 0.373911 0.504935 -0.008507 0.038 Uiso 1 1 calc R . . . . C3 C 0.2862(3) 0.3338(2) -0.03917(19) 0.0349(5) Uani 1 1 d . U . . . H3 H 0.344257 0.318799 -0.085628 0.042 Uiso 1 1 calc R . . . . C4 C 0.1814(3) 0.2446(2) -0.01775(19) 0.0355(5) Uani 1 1 d . U . . . C5 C 0.0932(3) 0.2650(2) 0.04661(18) 0.0321(5) Uani 1 1 d . U . . . H5 H 0.017978 0.202439 0.056677 0.038 Uiso 1 1 calc R . . . . C6 C 0.1126(2) 0.3765(2) 0.09744(17) 0.0279(5) Uani 1 1 d . U . . . C7 C 0.0146(2) 0.3953(2) 0.16460(17) 0.0279(5) Uani 1 1 d . U . . . C8 C -0.1323(2) 0.3007(2) 0.14547(17) 0.0285(5) Uani 1 1 d . U . . . C9 C -0.2497(3) 0.2966(2) 0.07464(19) 0.0353(5) Uani 1 1 d . U . . . H9 H -0.236466 0.352422 0.038026 0.042 Uiso 1 1 calc R . . . . C10 C -0.3864(3) 0.2102(3) 0.0578(2) 0.0413(6) Uani 1 1 d . U . . . H10 H -0.467231 0.208015 0.010596 0.050 Uiso 1 1 calc R . . . . C11 C -0.4052(3) 0.1275(2) 0.1095(2) 0.0394(6) Uani 1 1 d . U . . . H11 H -0.498333 0.067940 0.096924 0.047 Uiso 1 1 calc R . . . . C12 C -0.2884(3) 0.1315(2) 0.1796(2) 0.0378(6) Uani 1 1 d . U . . . H12 H -0.301446 0.074455 0.214831 0.045 Uiso 1 1 calc R . . . . C13 C -0.1520(3) 0.2187(2) 0.19852(19) 0.0334(5) Uani 1 1 d . U . . . H13 H -0.072408 0.222159 0.247680 0.040 Uiso 1 1 calc R . . . . C14A C -0.044(3) 0.5179(14) 0.301(2) 0.030(3) Uani 0.493(3) 1 d D U P A 1 H14A H -0.002917 0.517745 0.370042 0.036 Uiso 0.493(3) 1 calc R . P A 1 H14B H -0.142024 0.455736 0.277392 0.036 Uiso 0.493(3) 1 calc R . P A 1 C15A C -0.0653(6) 0.6301(5) 0.3077(5) 0.0388(9) Uani 0.493(3) 1 d D U P A 1 H15A H -0.171050 0.608823 0.278570 0.047 Uiso 0.493(3) 1 calc R . P A 1 H15B H -0.050163 0.665549 0.380978 0.047 Uiso 0.493(3) 1 calc R . P A 1 C16A C 0.0041(7) 0.7145(5) 0.2707(5) 0.0365(12) Uani 0.493(3) 1 d D U P A 1 H16A H 0.031785 0.785286 0.326148 0.044 Uiso 0.493(3) 1 calc R . P A 1 H16B H -0.071577 0.717478 0.217719 0.044 Uiso 0.493(3) 1 calc R . P A 1 N2A N 0.1356(7) 0.7273(6) 0.2263(9) 0.0294(17) Uani 0.493(3) 1 d D U P A 1 H2A H 0.100316 0.700282 0.150901 0.035 Uiso 0.493(3) 1 calc R . P A 1 C17A C 0.2263(5) 0.8507(4) 0.2529(4) 0.0334(7) Uani 0.493(3) 1 d D U P A 1 H17A H 0.262540 0.878658 0.327389 0.040 Uiso 0.493(3) 1 calc R . P A 1 H17B H 0.162650 0.891598 0.233374 0.040 Uiso 0.493(3) 1 calc R . P A 1 C18A C 0.3560(15) 0.882(2) 0.205(3) 0.0374(6) Uani 0.493(3) 1 d D U P A 1 H18A H 0.416916 0.963306 0.236754 0.045 Uiso 0.493(3) 1 calc R . P A 1 H18B H 0.318822 0.873641 0.132349 0.045 Uiso 0.493(3) 1 calc R . P A 1 C19A C 0.456(2) 0.813(2) 0.210(3) 0.029(2) Uani 0.493(3) 1 d D U P A 1 H19A H 0.423336 0.747186 0.149335 0.034 Uiso 0.493(3) 1 calc R . P A 1 H19B H 0.558498 0.861693 0.213747 0.034 Uiso 0.493(3) 1 calc R . P A 1 C14B C -0.066(3) 0.5046(13) 0.286(2) 0.030(3) Uani 0.507(3) 1 d D U P A 2 H14C H -0.029005 0.531186 0.360887 0.036 Uiso 0.507(3) 1 calc R . P A 2 H14D H -0.152081 0.432198 0.269126 0.036 Uiso 0.507(3) 1 calc R . P A 2 C15B C -0.1060(6) 0.5942(5) 0.2471(5) 0.0388(9) Uani 0.507(3) 1 d D U P A 2 H15C H -0.181584 0.551579 0.183659 0.047 Uiso 0.507(3) 1 calc R . P A 2 H15D H -0.156990 0.624431 0.296272 0.047 Uiso 0.507(3) 1 calc R . P A 2 C16B C -0.0148(6) 0.6861(5) 0.2267(5) 0.0365(12) Uani 0.507(3) 1 d D U P A 2 H16C H -0.049491 0.747894 0.253469 0.044 Uiso 0.507(3) 1 calc R . P A 2 H16D H -0.042327 0.669191 0.152005 0.044 Uiso 0.507(3) 1 calc R . P A 2 N2B N 0.1480(7) 0.7434(6) 0.2515(8) 0.0294(17) Uani 0.507(3) 1 d D U P A 2 H2B H 0.174977 0.801198 0.318621 0.035 Uiso 0.507(3) 1 calc R . P A 2 C17B C 0.1969(5) 0.8079(4) 0.1775(4) 0.0334(7) Uani 0.507(3) 1 d D U P A 2 H17C H 0.137023 0.855155 0.169915 0.040 Uiso 0.507(3) 1 calc R . P A 2 H17D H 0.177034 0.752627 0.110844 0.040 Uiso 0.507(3) 1 calc R . P A 2 C18B C 0.3564(14) 0.8844(19) 0.205(2) 0.0374(6) Uani 0.507(3) 1 d D U P A 2 H18C H 0.373495 0.943758 0.268534 0.045 Uiso 0.507(3) 1 calc R . P A 2 H18D H 0.376036 0.923741 0.151307 0.045 Uiso 0.507(3) 1 calc R . P A 2 C19B C 0.469(2) 0.828(2) 0.219(3) 0.029(2) Uani 0.507(3) 1 d D U P A 2 H19C H 0.457308 0.770230 0.155780 0.034 Uiso 0.507(3) 1 calc R . P A 2 H19D H 0.569802 0.886112 0.236123 0.034 Uiso 0.507(3) 1 calc R . P A 2 C20 C 0.5415(2) 0.82153(19) 0.38793(18) 0.0276(5) Uani 1 1 d . U . . . C21 C 0.6829(2) 0.9165(2) 0.39652(17) 0.0282(5) Uani 1 1 d . U . . . C22 C 0.7023(3) 1.0298(2) 0.43672(19) 0.0332(5) Uani 1 1 d . U . . . H22 H 0.625800 1.048079 0.461791 0.040 Uiso 1 1 calc R . . . . C23 C 0.8329(3) 1.1167(2) 0.4405(2) 0.0349(5) Uani 1 1 d . U . . . H23 H 0.845510 1.194191 0.467565 0.042 Uiso 1 1 calc R . . . . C24 C 0.9452(3) 1.0899(2) 0.4046(2) 0.0354(5) Uani 1 1 d . U . . . H24 H 1.034686 1.149060 0.407047 0.043 Uiso 1 1 calc R . . . . C25 C 0.9265(3) 0.9773(2) 0.3654(2) 0.0392(6) Uani 1 1 d . U . . . H25 H 1.003266 0.959100 0.340750 0.047 Uiso 1 1 calc R . . . . C26 C 0.7967(3) 0.8905(2) 0.3618(2) 0.0362(5) Uani 1 1 d . U . . . H26 H 0.785174 0.813095 0.335520 0.043 Uiso 1 1 calc R . . . . C27 C 0.5134(2) 0.7872(2) 0.48036(18) 0.0278(5) Uani 1 1 d . U . . . C28 C 0.6298(3) 0.8310(2) 0.56685(18) 0.0308(5) Uani 1 1 d . U . . . H28 H 0.724197 0.879283 0.563382 0.037 Uiso 1 1 calc R . . . . C29 C 0.6083(3) 0.8048(2) 0.65592(19) 0.0340(5) Uani 1 1 d . U . . . C30 C 0.4703(3) 0.7376(2) 0.66454(19) 0.0379(6) Uani 1 1 d . U . . . H30 H 0.456377 0.720320 0.726681 0.046 Uiso 1 1 calc R . . . . C31 C 0.3542(3) 0.6965(2) 0.58173(19) 0.0374(6) Uani 1 1 d . U . . . H31 H 0.259299 0.652724 0.588288 0.045 Uiso 1 1 calc R . . . . C32 C 0.3721(3) 0.7176(2) 0.48762(18) 0.0294(5) Uani 1 1 d . 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 Br1 0.04807(18) 0.03786(15) 0.04291(17) 0.00341(12) 0.01649(13) 0.01204(12) Br2 0.03960(16) 0.05959(19) 0.03133(15) 0.01304(13) 0.00000(11) 0.01841(13) Fe1 0.02191(18) 0.02771(18) 0.02468(18) 0.00712(15) 0.00401(14) 0.00494(14) O1 0.0268(8) 0.0317(8) 0.0275(8) 0.0098(7) 0.0055(6) 0.0053(6) O2 0.0250(8) 0.0371(9) 0.0283(8) 0.0052(7) 0.0065(6) 0.0035(7) N1 0.0245(9) 0.0337(10) 0.0259(9) 0.0082(8) 0.0053(7) 0.0062(8) N3 0.0240(9) 0.0305(9) 0.0266(9) 0.0079(8) 0.0065(7) 0.0066(8) N4 0.0339(11) 0.0408(11) 0.0308(10) 0.0103(9) 0.0043(9) 0.0147(9) N5 0.0396(13) 0.0632(16) 0.0422(13) 0.0158(12) 0.0030(10) 0.0226(12) N6 0.066(2) 0.158(4) 0.064(2) 0.035(2) 0.0226(16) 0.074(2) C1 0.0240(11) 0.0330(11) 0.0232(10) 0.0089(9) 0.0003(8) 0.0065(9) C2 0.0238(11) 0.0375(12) 0.0289(12) 0.0094(10) 0.0040(9) 0.0058(9) C3 0.0269(12) 0.0447(13) 0.0298(12) 0.0064(11) 0.0065(9) 0.0113(10) C4 0.0320(13) 0.0415(13) 0.0288(12) 0.0075(11) 0.0053(10) 0.0102(10) C5 0.0288(12) 0.0350(12) 0.0279(11) 0.0092(10) 0.0045(9) 0.0064(10) C6 0.0243(11) 0.0319(11) 0.0234(10) 0.0085(9) 0.0019(8) 0.0059(9) C7 0.0250(11) 0.0303(11) 0.0259(11) 0.0117(10) 0.0024(8) 0.0058(9) C8 0.0262(11) 0.0307(11) 0.0253(11) 0.0074(10) 0.0074(9) 0.0059(9) C9 0.0304(12) 0.0426(13) 0.0301(12) 0.0156(11) 0.0068(10) 0.0063(10) C10 0.0292(13) 0.0544(16) 0.0275(12) 0.0080(12) 0.0015(10) 0.0033(11) C11 0.0339(13) 0.0382(13) 0.0304(12) 0.0012(11) 0.0113(10) -0.0031(10) C12 0.0434(14) 0.0306(12) 0.0344(13) 0.0108(11) 0.0138(11) 0.0041(10) C13 0.0345(13) 0.0340(12) 0.0319(12) 0.0119(10) 0.0087(10) 0.0105(10) C14A 0.015(6) 0.030(3) 0.028(7) -0.002(4) 0.000(5) -0.003(4) C15A 0.025(2) 0.040(2) 0.045(2) 0.005(2) 0.0077(19) 0.0086(17) C16A 0.0244(19) 0.034(3) 0.044(4) 0.004(3) -0.002(3) 0.0092(18) N2A 0.0278(13) 0.0308(19) 0.027(5) 0.004(3) 0.005(2) 0.0099(14) C17A 0.0357(17) 0.0284(17) 0.0360(16) 0.0116(15) 0.0045(15) 0.0116(14) C18A 0.0400(14) 0.0342(15) 0.0373(13) 0.0133(12) 0.0071(11) 0.0114(11) C19A 0.025(3) 0.025(5) 0.028(5) 0.007(4) 0.004(3) -0.001(3) C14B 0.015(6) 0.030(3) 0.028(7) -0.002(4) 0.000(5) -0.003(4) C15B 0.025(2) 0.040(2) 0.045(2) 0.005(2) 0.0077(19) 0.0086(17) C16B 0.0244(19) 0.034(3) 0.044(4) 0.004(3) -0.002(3) 0.0092(18) N2B 0.0278(13) 0.0308(19) 0.027(5) 0.004(3) 0.005(2) 0.0099(14) C17B 0.0357(17) 0.0284(17) 0.0360(16) 0.0116(15) 0.0045(15) 0.0116(14) C18B 0.0400(14) 0.0342(15) 0.0373(13) 0.0133(12) 0.0071(11) 0.0114(11) C19B 0.025(3) 0.025(5) 0.028(5) 0.007(4) 0.004(3) -0.001(3) C20 0.0239(11) 0.0283(10) 0.0291(11) 0.0067(9) 0.0063(9) 0.0085(9) C21 0.0240(11) 0.0312(11) 0.0270(11) 0.0081(10) 0.0039(9) 0.0075(9) C22 0.0290(12) 0.0347(12) 0.0328(12) 0.0072(10) 0.0077(10) 0.0087(10) C23 0.0303(12) 0.0328(12) 0.0338(12) 0.0065(11) 0.0020(10) 0.0053(10) C24 0.0231(11) 0.0406(13) 0.0371(13) 0.0151(11) 0.0025(9) 0.0037(10) C25 0.0266(12) 0.0469(14) 0.0458(15) 0.0157(12) 0.0115(11) 0.0124(11) C26 0.0275(12) 0.0371(12) 0.0420(14) 0.0092(11) 0.0096(10) 0.0098(10) C27 0.0266(11) 0.0288(10) 0.0277(11) 0.0061(9) 0.0072(9) 0.0104(9) C28 0.0256(11) 0.0340(12) 0.0308(12) 0.0062(10) 0.0051(9) 0.0106(9) C29 0.0356(13) 0.0376(12) 0.0277(12) 0.0060(10) 0.0038(10) 0.0152(10) C30 0.0457(15) 0.0400(13) 0.0274(12) 0.0090(11) 0.0117(10) 0.0135(11) C31 0.0350(13) 0.0396(13) 0.0290(12) 0.0059(11) 0.0102(10) 0.0040(11) C32 0.0276(11) 0.0295(11) 0.0261(11) 0.0039(10) 0.0052(9) 0.0069(9) 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' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe -1.1336 3.1974 '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 O1 Fe1 N1 85.00(7) O1 Fe1 N3 94.22(7) O1 Fe1 N4 93.33(8) O1 Fe1 N2A 83.1(3) O1 Fe1 N2B 91.4(3) O2 Fe1 O1 174.09(7) O2 Fe1 N1 94.65(7) O2 Fe1 N3 85.05(7) O2 Fe1 N4 92.57(8) O2 Fe1 N2A 91.0(3) O2 Fe1 N2B 82.7(3) N1 Fe1 N3 169.54(8) N1 Fe1 N2A 84.92(19) N1 Fe1 N2B 88.83(19) N3 Fe1 N2A 84.63(19) N3 Fe1 N2B 80.77(19) N4 Fe1 N1 96.69(9) N4 Fe1 N3 93.76(8) N4 Fe1 N2A 175.9(2) N4 Fe1 N2B 173.0(3) C1 O1 Fe1 119.51(14) C32 O2 Fe1 124.20(15) C7 N1 Fe1 123.32(16) C7 N1 C14A 125.4(9) C7 N1 C14B 116.6(9) C14A N1 Fe1 111.2(9) C14B N1 Fe1 120.0(9) C19A N3 Fe1 109.9(10) C19B N3 Fe1 117.1(10) C20 N3 Fe1 125.20(16) C20 N3 C19A 124.9(11) C20 N3 C19B 117.7(11) N5 N4 Fe1 126.28(19) N6 N5 N4 177.5(4) O1 C1 C2 119.1(2) O1 C1 C6 122.9(2) C2 C1 C6 117.9(2) C1 C2 H2 118.9 C3 C2 C1 122.1(2) C3 C2 H2 118.9 C2 C3 H3 120.6 C2 C3 C4 118.9(2) C4 C3 H3 120.6 C3 C4 Br1 118.89(19) C5 C4 Br1 119.94(19) C5 C4 C3 121.2(2) C4 C5 H5 119.6 C4 C5 C6 120.8(2) C6 C5 H5 119.6 C1 C6 C7 121.7(2) C5 C6 C1 118.8(2) C5 C6 C7 119.4(2) N1 C7 C6 122.0(2) N1 C7 C8 121.3(2) C6 C7 C8 116.7(2) C9 C8 C7 119.4(2) C13 C8 C7 120.6(2) C13 C8 C9 120.0(2) C8 C9 H9 120.2 C10 C9 C8 119.6(2) C10 C9 H9 120.2 C9 C10 H10 119.8 C11 C10 C9 120.3(3) C11 C10 H10 119.8 C10 C11 H11 120.0 C12 C11 C10 120.0(2) C12 C11 H11 120.0 C11 C12 H12 119.9 C11 C12 C13 120.2(2) C13 C12 H12 119.9 C8 C13 C12 119.8(2) C8 C13 H13 120.1 C12 C13 H13 120.1 N1 C14A H14A 107.9 N1 C14A H14B 107.9 N1 C14A C15A 117.8(17) H14A C14A H14B 107.2 C15A C14A H14A 107.9 C15A C14A H14B 107.9 C14A C15A H15A 105.3 C14A C15A H15B 105.3 H15A C15A H15B 106.0 C16A C15A C14A 128.1(13) C16A C15A H15A 105.3 C16A C15A H15B 105.3 C15A C16A H16A 105.5 C15A C16A H16B 105.5 C15A C16A N2A 127.1(6) H16A C16A H16B 106.1 N2A C16A H16A 105.5 N2A C16A H16B 105.5 Fe1 N2A H2A 107.4 C16A N2A Fe1 112.8(4) C16A N2A H2A 107.4 C17A N2A Fe1 113.6(4) C17A N2A C16A 107.8(6) C17A N2A H2A 107.4 N2A C17A H17A 108.4 N2A C17A H17B 108.4 N2A C17A C18A 115.5(11) H17A C17A H17B 107.5 C18A C17A H17A 108.4 C18A C17A H17B 108.4 C17A C18A H18A 108.0 C17A C18A H18B 108.0 C17A C18A C19A 117.1(15) H18A C18A H18B 107.3 C19A C18A H18A 108.0 C19A C18A H18B 108.0 N3 C19A C18A 108(2) N3 C19A H19A 110.1 N3 C19A H19B 110.1 C18A C19A H19A 110.1 C18A C19A H19B 110.1 H19A C19A H19B 108.4 N1 C14B H14C 110.9 N1 C14B H14D 110.9 N1 C14B C15B 104.4(17) H14C C14B H14D 108.9 C15B C14B H14C 110.9 C15B C14B H14D 110.9 C14B C15B H15C 105.5 C14B C15B H15D 105.5 H15C C15B H15D 106.1 C16B C15B C14B 127.3(11) C16B C15B H15C 105.5 C16B C15B H15D 105.5 C15B C16B H16C 104.0 C15B C16B H16D 104.0 C15B C16B N2B 132.9(6) H16C C16B H16D 105.5 N2B C16B H16C 104.0 N2B C16B H16D 104.0 Fe1 N2B H2B 106.5 C16B N2B Fe1 111.6(4) C16B N2B H2B 106.5 C17B N2B Fe1 114.3(4) C17B N2B C16B 110.8(6) C17B N2B H2B 106.5 N2B C17B H17C 108.5 N2B C17B H17D 108.5 N2B C17B C18B 115.1(12) H17C C17B H17D 107.5 C18B C17B H17C 108.5 C18B C17B H17D 108.5 C17B C18B H18C 108.0 C17B C18B H18D 108.0 C17B C18B C19B 117.1(14) H18C C18B H18D 107.3 C19B C18B H18C 108.0 C19B C18B H18D 108.0 N3 C19B C18B 109.5(19) N3 C19B H19C 109.8 N3 C19B H19D 109.8 C18B C19B H19C 109.8 C18B C19B H19D 109.8 H19C C19B H19D 108.2 N3 C20 C21 120.7(2) N3 C20 C27 121.7(2) C27 C20 C21 117.7(2) C22 C21 C20 121.5(2) C22 C21 C26 119.4(2) C26 C21 C20 119.1(2) C21 C22 H22 119.8 C21 C22 C23 120.3(2) C23 C22 H22 119.8 C22 C23 H23 120.1 C24 C23 C22 119.8(2) C24 C23 H23 120.1 C23 C24 H24 120.1 C25 C24 C23 119.9(2) C25 C24 H24 120.1 C24 C25 H25 119.8 C24 C25 C26 120.5(2) C26 C25 H25 119.8 C21 C26 H26 119.9 C25 C26 C21 120.1(2) C25 C26 H26 119.9 C28 C27 C20 118.4(2) C28 C27 C32 118.9(2) C32 C27 C20 122.6(2) C27 C28 H28 119.6 C29 C28 C27 120.8(2) C29 C28 H28 119.6 C28 C29 Br2 120.05(19) C28 C29 C30 121.1(2) C30 C29 Br2 118.89(19) C29 C30 H30 120.5 C31 C30 C29 119.1(2) C31 C30 H30 120.5 C30 C31 H31 119.1 C30 C31 C32 121.9(2) C32 C31 H31 119.1 O2 C32 C27 123.7(2) O2 C32 C31 118.0(2) C31 C32 C27 118.3(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Br1 C4 1.911(3) Br2 C29 1.903(2) Fe1 O1 1.9610(16) Fe1 O2 1.9389(17) Fe1 N1 2.1066(19) Fe1 N3 2.1173(19) Fe1 N4 2.010(2) Fe1 N2A 2.237(3) Fe1 N2B 2.237(3) O1 C1 1.316(3) O2 C32 1.315(3) N1 C7 1.290(3) N1 C14A 1.47(3) N1 C14B 1.48(3) N3 C19A 1.47(4) N3 C19B 1.47(4) N3 C20 1.297(3) N4 N5 1.207(3) N5 N6 1.152(4) C1 C2 1.409(3) C1 C6 1.427(3) C2 H2 0.9500 C2 C3 1.371(4) C3 H3 0.9500 C3 C4 1.387(4) C4 C5 1.374(4) C5 H5 0.9500 C5 C6 1.398(3) C6 C7 1.473(3) C7 C8 1.503(3) C8 C9 1.393(3) C8 C13 1.388(4) C9 H9 0.9500 C9 C10 1.391(4) C10 H10 0.9500 C10 C11 1.382(4) C11 H11 0.9500 C11 C12 1.382(4) C12 H12 0.9500 C12 C13 1.390(4) C13 H13 0.9500 C14A H14A 0.9900 C14A H14B 0.9900 C14A C15A 1.516(9) C15A H15A 0.9900 C15A H15B 0.9900 C15A C16A 1.326(7) C16A H16A 0.9900 C16A H16B 0.9900 C16A N2A 1.488(7) N2A H2A 1.0000 N2A C17A 1.481(8) C17A H17A 0.9900 C17A H17B 0.9900 C17A C18A 1.502(13) C18A H18A 0.9900 C18A H18B 0.9900 C18A C19A 1.534(7) C19A H19A 0.9900 C19A H19B 0.9900 C14B H14C 0.9900 C14B H14D 0.9900 C14B C15B 1.514(9) C15B H15C 0.9900 C15B H15D 0.9900 C15B C16B 1.344(7) C16B H16C 0.9900 C16B H16D 0.9900 C16B N2B 1.487(7) N2B H2B 1.0000 N2B C17B 1.485(8) C17B H17C 0.9900 C17B H17D 0.9900 C17B C18B 1.502(13) C18B H18C 0.9900 C18B H18D 0.9900 C18B C19B 1.532(7) C19B H19C 0.9900 C19B H19D 0.9900 C20 C21 1.494(3) C20 C27 1.472(3) C21 C22 1.387(3) C21 C26 1.392(4) C22 H22 0.9500 C22 C23 1.389(3) C23 H23 0.9500 C23 C24 1.389(4) C24 H24 0.9500 C24 C25 1.378(4) C25 H25 0.9500 C25 C26 1.383(4) C26 H26 0.9500 C27 C28 1.410(3) C27 C32 1.421(3) C28 H28 0.9500 C28 C29 1.372(4) C29 C30 1.391(4) C30 H30 0.9500 C30 C31 1.378(4) C31 H31 0.9500 C31 C32 1.409(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 Br1 C4 C5 C6 175.62(18) Br2 C29 C30 C31 179.5(2) Fe1 O1 C1 C2 -138.27(18) Fe1 O1 C1 C6 42.8(3) Fe1 O2 C32 C27 36.9(3) Fe1 O2 C32 C31 -145.92(19) Fe1 N1 C7 C6 -5.8(3) Fe1 N1 C7 C8 176.17(16) Fe1 N1 C14A C15A 54.0(19) Fe1 N1 C14B C15B 69.0(16) Fe1 N3 C19A C18A 82.9(18) Fe1 N3 C19B C18B 72(2) Fe1 N3 C20 C21 169.76(16) Fe1 N3 C20 C27 -11.0(3) Fe1 N2A C17A C18A 60.8(14) Fe1 N2B C17B C18B -62.4(13) O1 C1 C2 C3 176.5(2) O1 C1 C6 C5 -178.3(2) O1 C1 C6 C7 4.1(3) N1 C7 C8 C9 91.7(3) N1 C7 C8 C13 -87.6(3) N1 C14A C15A C16A -9(3) N1 C14B C15B C16B -37(2) N3 C20 C21 C22 101.1(3) N3 C20 C21 C26 -77.8(3) N3 C20 C27 C28 170.0(2) N3 C20 C27 C32 -13.9(3) C1 C2 C3 C4 2.1(4) C1 C6 C7 N1 -23.1(3) C1 C6 C7 C8 155.0(2) C2 C1 C6 C5 2.7(3) C2 C1 C6 C7 -174.8(2) C2 C3 C4 Br1 -177.40(18) C2 C3 C4 C5 2.3(4) C3 C4 C5 C6 -4.0(4) C4 C5 C6 C1 1.4(3) C4 C5 C6 C7 179.0(2) C5 C6 C7 N1 159.4(2) C5 C6 C7 C8 -22.5(3) C6 C1 C2 C3 -4.6(3) C6 C7 C8 C9 -86.5(3) C6 C7 C8 C13 94.3(3) C7 N1 C14A C15A -127.7(13) C7 N1 C14B C15B -107.8(10) C7 C8 C9 C10 -179.0(2) C7 C8 C13 C12 -179.7(2) C8 C9 C10 C11 -1.3(4) C9 C8 C13 C12 1.1(4) C9 C10 C11 C12 1.1(4) C10 C11 C12 C13 0.2(4) C11 C12 C13 C8 -1.3(4) C13 C8 C9 C10 0.2(4) C14A N1 C7 C6 176.1(9) C14A N1 C7 C8 -1.9(9) C14A C15A C16A N2A -9.8(18) C15A C16A N2A Fe1 -19.4(11) C15A C16A N2A C17A -145.6(6) C16A N2A C17A C18A -173.4(13) N2A C17A C18A C19A -48(3) C17A C18A C19A N3 -28(3) C19A N3 C20 C21 -9.2(11) C19A N3 C20 C27 170.0(10) C14B N1 C7 C6 170.9(8) C14B N1 C7 C8 -7.1(8) C14B C15B C16B N2B -13.4(19) C15B C16B N2B Fe1 27.1(12) C15B C16B N2B C17B 155.6(7) C16B N2B C17B C18B 170.5(12) N2B C17B C18B C19B 59(3) C17B C18B C19B N3 -60(3) C19B N3 C20 C21 -12.2(10) C19B N3 C20 C27 167.1(9) C20 N3 C19A C18A -98.0(16) C20 N3 C19B C18B -105.9(17) C20 C21 C22 C23 -177.7(2) C20 C21 C26 C25 177.5(2) C20 C27 C28 C29 177.8(2) C20 C27 C32 O2 1.9(4) C20 C27 C32 C31 -175.3(2) C21 C20 C27 C28 -10.7(3) C21 C20 C27 C32 165.3(2) C21 C22 C23 C24 -0.5(4) C22 C21 C26 C25 -1.4(4) C22 C23 C24 C25 0.0(4) C23 C24 C25 C26 -0.2(4) C24 C25 C26 C21 0.9(4) C26 C21 C22 C23 1.2(4) C27 C20 C21 C22 -78.2(3) C27 C20 C21 C26 102.9(3) C27 C28 C29 Br2 178.70(18) C27 C28 C29 C30 -2.2(4) C28 C27 C32 O2 177.9(2) C28 C27 C32 C31 0.7(3) C28 C29 C30 C31 0.4(4) C29 C30 C31 C32 2.0(4) C30 C31 C32 O2 -179.9(2) C30 C31 C32 C27 -2.6(4) C32 C27 C28 C29 1.6(4) loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons 1 0.500 0.500 0.500 130.2 37.6