#------------------------------------------------------------------------------ #$Date: 2019-11-11 20:45:09 +0200 (Mon, 11 Nov 2019) $ #$Revision: 227307 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/59/4035907.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_4035907 loop_ _publ_author_name 'Hewage, Nisansala' 'Daddario, Pedro' 'Lau, Kimberly S. F.' 'Guberman-Pfeffer, Matthew J' 'Gasc\'on, Jos\'e A' 'Zeller, Matthias' 'Lee, Christal O.' 'Khalil, Gamal E.' 'Gouterman, Martin' 'Br\"uckner, Christian' _publ_section_title ; Bacterio- and Isobacteriodilactones by Stepwise or Direct Oxidations of meso-Tetrakis(pentafluorophenyl)porphyrin. ; _journal_issue 1 _journal_name_full 'The Journal of organic chemistry' _journal_page_first 239 _journal_page_last 256 _journal_paper_doi 10.1021/acs.joc.8b02628 _journal_volume 84 _journal_year 2019 _chemical_formula_moiety 'C53 H18 F20 N6 O6 Os, 0.5(C6 H14), C H Cl3' _chemical_formula_sum 'C57 H26 Cl3 F20 N6 O6 Os' _chemical_formula_weight 1567.39 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 63.58(3) _cell_angle_beta 87.24(3) _cell_angle_gamma 88.56(3) _cell_formula_units_Z 2 _cell_length_a 13.336(19) _cell_length_b 15.94(2) _cell_length_c 16.02(2) _cell_measurement_reflns_used 712 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.90 _cell_measurement_theta_min 2.21 _cell_volume 3046(7) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2016)' _computing_data_collection 'Apex2 v2009.7-0 (Bruker, 2009)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2016)' _computing_structure_refinement ; SHELXL-2018/3 (Sheldrick, 2015, 2018), SHELXLE Rev924 (H\"ubschle et al., 2011) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.969 _diffrn_measured_fraction_theta_max 0.969 _diffrn_measurement_device_type 'Bruker AXS SMART APEX CCD diffractometer' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1245 _diffrn_reflns_av_unetI/netI 0.2586 _diffrn_reflns_Laue_measured_fraction_full 0.969 _diffrn_reflns_Laue_measured_fraction_max 0.969 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 12423 _diffrn_reflns_point_group_measured_fraction_full 0.969 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_theta_full 25.027 _diffrn_reflns_theta_max 25.027 _diffrn_reflns_theta_min 1.529 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 2.341 _exptl_absorpt_correction_T_max 0.950 _exptl_absorpt_correction_T_min 0.393 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ; _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.709 _exptl_crystal_description plate _exptl_crystal_F_000 1530 _exptl_crystal_size_max 0.330 _exptl_crystal_size_mid 0.240 _exptl_crystal_size_min 0.100 _refine_diff_density_max 3.696 _refine_diff_density_min -2.486 _refine_diff_density_rms 0.218 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 831 _refine_ls_number_reflns 10423 _refine_ls_number_restraints 643 _refine_ls_restrained_S_all 1.031 _refine_ls_R_factor_all 0.2310 _refine_ls_R_factor_gt 0.1458 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2124P)^2^+40.8700P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3733 _refine_ls_wR_factor_ref 0.4484 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5260 _reflns_number_total 10423 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo8b02628_si_006.cif _cod_data_source_block 08mz387_0m_sq _cod_original_cell_volume 3045(7) _cod_database_code 4035907 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.512 _shelx_estimated_absorpt_t_max 0.800 _shelx_res_file ; TITL 08mz387_0m in P-1 08mz387_0m_sq.res created by SHELXL-2018/3 at 16:39:58 on 14-Sep-2018 CELL 0.71073 13.3359 15.9360 16.0187 63.5824 87.2386 88.5555 ZERR 2.00 0.0186 0.0220 0.0202 0.032 0.033 0.034 LATT 1 SFAC C H N O F Os Cl UNIT 114 52 12 12 40 2 6 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 5 0 78 OMIT 0 1 1 OMIT 0 1 0 OMIT 0 0 1 ACTA BOND $H FMAP 2 PLAN 80 CONF ISOR 0.01 $C $N $O F5 F3 F4 F8 SHEL 99 0.84 SIZE 0.10 0.24 0.33 REM EXYZ C12b O2 REM EXYZ C12 O2b REM EADP C12b O2 REM EADP C12 O2b REM EADP O1 O1b REM ISOR 0.005 O3 C20 TWIN -1 0 0 0 0 1 0 1 0 SIMU 0.01 C11 C13 O1 > O2B FLAT 0.01 C11 C13 O1 C12 O2 FLAT 0.01 C11 C13 O1B C12B O2B SADI C11 C12B C13 C12 SADI C12 O2 C12B O2B SADI C12 O1 C12B O1B SIMU 0.01 C54 > Cl3B TEMP -173.5 ABIN WGHT 0.212400 40.869999 BASF 0.06427 FVAR 0.27422 0.53461 C1 1 0.327136 0.075989 1.091290 11.00000 0.05311 0.05046 = 0.04557 -0.02305 -0.00164 -0.00111 C2 1 0.327422 -0.020295 1.160880 11.00000 0.04320 0.04541 = 0.04682 -0.01646 0.01154 -0.00411 AFIX 13 H2 2 0.390160 -0.034566 1.196608 11.00000 -1.20000 AFIX 0 C3 1 0.326608 -0.074335 1.102389 11.00000 0.05499 0.05457 = 0.04681 -0.02649 0.00404 -0.00936 AFIX 13 H3 2 0.390402 -0.110723 1.109118 11.00000 -1.20000 AFIX 0 C4 1 0.323386 0.003821 1.009125 11.00000 0.04637 0.04521 = 0.04586 -0.01542 -0.00396 -0.00249 C5 1 0.315522 -0.018329 0.930308 11.00000 0.05793 0.05521 = 0.05148 -0.02588 -0.00085 -0.00186 C6 1 0.313633 0.044248 0.843796 11.00000 0.06437 0.05384 = 0.05234 -0.02891 0.00016 -0.00831 C7 1 0.313257 0.023371 0.764815 11.00000 0.07822 0.06823 = 0.07139 -0.03511 0.00017 -0.00238 AFIX 43 H7 2 0.305455 -0.036901 0.767545 11.00000 -1.20000 AFIX 0 C8 1 0.326045 0.105212 0.685756 11.00000 0.06619 0.06874 = 0.06011 -0.02872 0.00632 -0.00819 AFIX 43 H8 2 0.336861 0.110101 0.624704 11.00000 -1.20000 AFIX 0 C9 1 0.320852 0.182032 0.707903 11.00000 0.05481 0.05363 = 0.04051 -0.01921 -0.00625 -0.01032 C10 1 0.324261 0.275366 0.655289 11.00000 0.06281 0.05782 = 0.05612 -0.02369 0.00033 0.00326 C11 1 0.322986 0.342116 0.686958 11.00000 0.07021 0.06376 = 0.06232 -0.03195 -0.00240 -0.00207 C13 1 0.319000 0.418393 0.766623 11.00000 0.06862 0.06427 = 0.06915 -0.02644 0.00316 0.00099 C14 1 0.322720 0.442859 0.838397 11.00000 0.04979 0.03880 = 0.05697 -0.02632 -0.00431 -0.00253 C15 1 0.326253 0.380236 0.928845 11.00000 0.05735 0.05747 = 0.06128 -0.03539 -0.00299 -0.00308 C16 1 0.326896 0.404730 1.004240 11.00000 0.06317 0.06467 = 0.06509 -0.02945 0.00793 0.00087 AFIX 43 H16 2 0.328175 0.466052 1.000080 11.00000 -1.20000 AFIX 0 C17 1 0.325297 0.321899 1.083739 11.00000 0.06986 0.05365 = 0.06753 -0.03332 0.00344 -0.00564 AFIX 43 H17 2 0.322381 0.315273 1.145749 11.00000 -1.20000 AFIX 0 C18 1 0.328789 0.246341 1.057455 11.00000 0.07494 0.06917 = 0.06629 -0.03446 -0.00141 -0.00106 C19 1 0.329601 0.151633 1.114949 11.00000 0.06740 0.06011 = 0.06027 -0.03191 0.00194 0.00381 AFIX 66 C20 1 0.301527 -0.117652 0.953019 11.00000 0.05532 0.05748 = 0.05230 -0.03145 0.00646 0.00411 C21 1 0.207014 -0.148165 0.945908 11.00000 0.05244 0.05231 = 0.04977 -0.02005 -0.00826 0.00707 C22 1 0.193860 -0.239926 0.960243 11.00000 0.06858 0.06945 = 0.06044 -0.02856 -0.00078 0.00020 C23 1 0.275220 -0.301174 0.981688 11.00000 0.08293 0.07903 = 0.07707 -0.03811 0.00972 -0.00560 C24 1 0.369734 -0.270662 0.988798 11.00000 0.07253 0.06119 = 0.07088 -0.03328 0.00382 0.00556 C25 1 0.382889 -0.178902 0.974464 11.00000 0.06644 0.06685 = 0.05687 -0.03357 0.00389 -0.00273 AFIX 0 F1 5 0.440079 -0.334042 1.010718 11.00000 0.11448 0.05554 = 0.12716 -0.03286 0.03943 0.00500 F2 5 0.469909 -0.156748 0.984062 11.00000 0.06997 0.05602 = 0.08319 -0.03216 -0.00252 0.00154 F3 5 0.130437 -0.088324 0.924328 11.00000 0.07358 0.11640 = 0.11146 -0.05771 -0.01911 0.00429 F4 5 0.101200 -0.266798 0.958392 11.00000 0.08950 0.08871 = 0.13372 -0.06985 -0.00138 -0.03135 F5 5 0.258570 -0.387144 0.998465 11.00000 0.12722 0.05960 = 0.11975 -0.05622 0.02999 -0.02731 AFIX 66 C26 1 0.325848 0.305274 0.554431 11.00000 0.07209 0.07384 = 0.05531 -0.02875 -0.00694 -0.00476 C27 1 0.244439 0.284984 0.515591 11.00000 0.09041 0.08487 = 0.08068 -0.03942 -0.00497 -0.00154 C28 1 0.246768 0.309206 0.420754 11.00000 0.09003 0.08164 = 0.06768 -0.03791 -0.00781 -0.00134 C29 1 0.330505 0.353718 0.364756 11.00000 0.08195 0.07232 = 0.07089 -0.03135 -0.00638 -0.00672 C30 1 0.411915 0.374009 0.403595 11.00000 0.09557 0.08703 = 0.08246 -0.04307 0.00065 0.00194 C31 1 0.409588 0.349787 0.498432 11.00000 0.09222 0.09332 = 0.08604 -0.03857 -0.00437 0.00417 AFIX 0 F6 5 0.484354 0.547322 0.848556 11.00000 0.08144 0.04651 = 0.08485 -0.02127 -0.01301 -0.00348 F7 5 0.477655 0.728921 0.796970 11.00000 0.08735 0.05722 = 0.08801 -0.02224 -0.00205 -0.01887 F8 5 0.304177 0.825362 0.735595 11.00000 0.13198 0.04758 = 0.09942 -0.02637 0.01170 -0.01531 F9 5 0.326248 0.062627 1.490595 11.00000 0.24037 0.16343 = 0.04900 -0.04736 0.01898 -0.06527 F10 5 0.160912 0.114083 1.399222 11.00000 0.12927 0.11969 = 0.11934 -0.06857 0.05044 -0.01009 AFIX 66 C32 1 0.317812 0.544932 0.813965 11.00000 0.05120 0.05108 = 0.04596 -0.01942 0.00397 -0.00513 C33 1 0.229292 0.594372 0.781549 11.00000 0.06760 0.05712 = 0.04771 -0.02206 -0.00193 -0.01221 C34 1 0.225161 0.690129 0.754874 11.00000 0.07092 0.07057 = 0.07120 -0.02735 -0.00207 0.00355 C35 1 0.309551 0.736448 0.760614 11.00000 0.08029 0.06730 = 0.07132 -0.03669 0.00180 -0.00189 C36 1 0.398072 0.687009 0.793029 11.00000 0.07613 0.07815 = 0.07277 -0.03529 -0.00351 -0.00127 C37 1 0.402204 0.591251 0.819705 11.00000 0.06509 0.06488 = 0.06186 -0.02455 -0.00166 0.00016 AFIX 0 F11 5 0.163304 0.249530 0.561323 11.00000 0.10907 0.19155 = 0.07182 -0.05185 -0.02551 -0.05232 F12 5 0.334649 0.374395 0.276415 11.00000 0.26156 0.10320 = 0.03788 -0.03137 0.00937 0.00370 F13 5 0.172226 0.288262 0.386207 11.00000 0.18936 0.18430 = 0.08673 -0.06388 -0.03017 -0.02310 F14 5 0.484893 0.425461 0.351047 11.00000 0.21131 0.10155 = 0.07763 -0.03566 0.05880 -0.01726 F15 5 0.477313 0.377898 0.530041 11.00000 0.09575 0.09549 = 0.08828 -0.02340 0.00337 -0.02347 AFIX 66 C38 1 0.331042 0.129513 1.213281 11.00000 0.07870 0.06430 = 0.06493 -0.03110 -0.00912 -0.00658 C39 1 0.418820 0.100045 1.261900 11.00000 0.06599 0.05736 = 0.06210 -0.02494 -0.00365 -0.00405 C40 1 0.417186 0.074500 1.356995 11.00000 0.07121 0.07033 = 0.06861 -0.02672 -0.00840 -0.00416 C41 1 0.327773 0.078422 1.403471 11.00000 0.09354 0.08484 = 0.07575 -0.03922 -0.00659 -0.00452 C42 1 0.239994 0.107889 1.354853 11.00000 0.08942 0.08726 = 0.07584 -0.03750 0.00681 -0.00166 C43 1 0.241627 0.133435 1.259758 11.00000 0.08384 0.07436 = 0.07250 -0.03780 0.00168 0.00227 AFIX 0 F16 5 0.151623 0.552734 0.777520 11.00000 0.09820 0.06985 = 0.07189 -0.03462 -0.01320 0.01387 F17 5 0.138481 0.735251 0.722753 11.00000 0.12702 0.05312 = 0.08881 -0.02926 -0.00411 0.01423 F18 5 0.498258 0.088896 1.220811 11.00000 0.09451 0.07233 = 0.03791 -0.01490 -0.00683 -0.00527 F19 5 0.497879 0.046853 1.400370 11.00000 0.14280 0.10756 = 0.07131 -0.02552 -0.03601 0.00373 F20 5 0.159077 0.158649 1.219020 11.00000 0.09785 0.11100 = 0.07386 -0.04457 0.01793 0.00535 AFIX 66 N5 3 0.031539 -0.065648 1.279373 11.00000 0.07043 0.06207 = 0.04685 -0.03193 0.00722 -0.00559 C44 1 -0.009553 0.024008 1.239249 11.00000 0.10030 0.09872 = 0.10724 -0.04754 -0.00013 0.00353 AFIX 43 H44 2 0.001290 0.063137 1.174401 11.00000 -1.20000 AFIX 65 C45 1 -0.066511 0.056412 1.294007 11.00000 0.10391 0.10202 = 0.10162 -0.04958 -0.00269 0.00636 AFIX 43 H45 2 -0.094595 0.117688 1.266583 11.00000 -1.20000 AFIX 65 C46 1 -0.082377 -0.000839 1.388889 11.00000 0.09750 0.10045 = 0.10404 -0.04707 0.00141 0.00090 AFIX 43 H46 2 -0.121305 0.021308 1.426313 11.00000 -1.20000 AFIX 65 C47 1 -0.041286 -0.090495 1.429014 11.00000 0.12318 0.11892 = 0.12300 -0.05570 0.00838 0.00269 AFIX 43 H47 2 -0.052130 -0.129624 1.493862 11.00000 -1.20000 AFIX 65 C48 1 0.015672 -0.122900 1.374258 11.00000 0.09675 0.09143 = 0.10233 -0.04588 0.00894 0.00548 AFIX 43 H48 2 0.043756 -0.184176 1.401682 11.00000 -1.20000 AFIX 0 OS1 6 0.138333 -0.104529 1.196545 11.00000 0.07946 0.04933 = 0.05389 -0.02229 0.00475 -0.00633 AFIX 66 N6 3 0.029621 -0.186268 1.169082 11.00000 0.04688 0.04924 = 0.05394 -0.01673 0.00691 -0.01275 C49 1 0.026881 -0.283147 1.220590 11.00000 0.09958 0.08852 = 0.09156 -0.04565 -0.00778 -0.00528 AFIX 43 H49 2 0.066627 -0.313147 1.273721 11.00000 -1.20000 AFIX 65 C50 1 -0.034013 -0.336131 1.194359 11.00000 0.08564 0.08135 = 0.07875 -0.03292 -0.00201 0.00093 AFIX 43 H50 2 -0.035885 -0.402343 1.229563 11.00000 -1.20000 AFIX 65 C51 1 -0.092168 -0.292237 1.116621 11.00000 0.07725 0.07175 = 0.06742 -0.03334 -0.01480 -0.01055 AFIX 43 H51 2 -0.133786 -0.328449 1.098694 11.00000 -1.20000 AFIX 65 C52 1 -0.089429 -0.195358 1.065112 11.00000 0.07128 0.07548 = 0.07854 -0.03131 -0.00892 -0.00553 AFIX 43 H52 2 -0.129175 -0.165358 1.011981 11.00000 -1.20000 AFIX 65 C53 1 -0.028535 -0.142373 1.091341 11.00000 0.07608 0.07646 = 0.07653 -0.03197 -0.00962 0.00681 AFIX 43 H53 2 -0.026663 -0.076160 1.056137 11.00000 -1.20000 AFIX 0 C55 1 0.894051 0.591020 0.838494 11.00000 0.12124 0.13447 = 0.11673 -0.05918 -0.01306 -0.01186 AFIX 33 H55A 2 0.890328 0.647953 0.779361 11.00000 -1.20000 H55B 2 0.929836 0.541960 0.827826 11.00000 -1.20000 H55C 2 0.826016 0.569653 0.863743 11.00000 -1.20000 AFIX 0 C56 1 0.945278 0.610238 0.901936 11.00000 0.10151 0.09205 = 0.09259 -0.04126 -0.00548 -0.00169 AFIX 23 H56A 2 0.909126 0.661896 0.908969 11.00000 -1.20000 H56B 2 1.012374 0.634356 0.873250 11.00000 -1.20000 AFIX 0 C57 1 0.960172 0.535057 0.995880 11.00000 0.11150 0.10604 = 0.10396 -0.04513 -0.00144 -0.00210 AFIX 23 H57A 2 0.895840 0.501381 1.020000 11.00000 -1.20000 H57B 2 0.976273 0.564105 1.036852 11.00000 -1.20000 AFIX 0 N1 3 0.323094 0.082898 1.003557 11.00000 0.06141 0.05333 = 0.05304 -0.02740 0.00659 0.00573 N2 3 0.316657 0.139601 0.805319 11.00000 0.06045 0.05323 = 0.05004 -0.02320 0.00498 -0.00275 AFIX 43 H2A 2 0.316030 0.171223 0.838507 11.00000 -1.20000 AFIX 0 N3 3 0.323888 0.331738 0.771998 11.00000 0.06794 0.06109 = 0.05913 -0.03135 -0.00004 -0.00004 N4 3 0.326406 0.284824 0.964096 11.00000 0.06427 0.06196 = 0.05311 -0.02475 -0.00144 -0.00355 AFIX 43 H4 2 0.325139 0.253459 0.930746 11.00000 -1.20000 AFIX 0 O3 4 0.242146 -0.038101 1.221987 11.00000 0.05493 0.04670 = 0.05281 -0.01885 0.01366 -0.01279 O4 4 0.243180 -0.134206 1.126127 11.00000 0.06338 0.05943 = 0.05103 -0.02848 0.00164 -0.00771 O5 4 0.088736 -0.007823 1.105195 11.00000 0.08399 0.05407 = 0.07435 -0.01254 -0.00642 -0.01109 O6 4 0.153700 -0.207205 1.300093 11.00000 0.07133 0.05012 = 0.04130 -0.01324 0.00218 -0.01042 PART 1 O1 4 0.317076 0.574793 0.629238 21.00000 0.07571 0.07105 = 0.06650 -0.02406 0.00048 0.00274 C12 1 0.319035 0.482204 0.671258 21.00000 0.07267 0.06499 = 0.06830 -0.02928 -0.00104 -0.00097 O2 4 0.321619 0.433359 0.618784 21.00000 0.07381 0.06439 = 0.06740 -0.03030 -0.00123 -0.00095 PART 2 O1B 4 0.301236 0.487621 0.541778 -21.00000 0.08368 0.06818 = 0.07331 -0.02853 -0.00263 0.00532 C12B 1 0.310537 0.438633 0.632262 -21.00000 0.07316 0.06481 = 0.06739 -0.03012 -0.00197 -0.00071 O2B 4 0.307908 0.488353 0.683614 -21.00000 0.07311 0.06453 = 0.06761 -0.03053 -0.00186 -0.00122 PART 1 21 C54 1 0.313336 0.657660 0.277512 21.00000 0.08559 0.08306 = 0.07594 -0.03562 -0.00211 0.00182 AFIX 13 H54 2 0.276745 0.718263 0.260513 21.00000 -1.20000 AFIX 0 CL1 7 0.436155 0.681084 0.237723 21.00000 0.07658 0.08373 = 0.07408 -0.03124 -0.00398 0.00258 CL2 7 0.311600 0.595358 0.397419 21.00000 0.11354 0.08495 = 0.07494 -0.03562 -0.00416 -0.00143 CL3 7 0.252868 0.594446 0.234658 21.00000 0.10073 0.09225 = 0.07969 -0.04290 0.00556 -0.00052 PART 2 -21 SAME C54 > Cl3 C54B 1 0.313449 0.654796 0.242477 -21.00000 0.08483 0.08236 = 0.07783 -0.03612 -0.00169 0.00274 AFIX 13 H54B 2 0.276452 0.715793 0.220321 -21.00000 -1.20000 AFIX 0 CL1B 7 0.436955 0.676848 0.204350 -21.00000 0.07636 0.08019 = 0.07635 -0.03118 0.00661 0.00808 CL2B 7 0.307489 0.600486 0.362386 -21.00000 0.10326 0.08674 = 0.07925 -0.03255 -0.00407 0.00236 CL3B 7 0.259423 0.587803 0.200043 -21.00000 0.10292 0.09058 = 0.07133 -0.04154 0.00259 -0.00208 PART 0 HKLF 4 REM 08mz387_0m in P-1 REM wR2 = 0.4484, GooF = S = 1.057, Restrained GooF = 1.031 for all data REM R1 = 0.1458 for 5260 Fo > 4sig(Fo) and 0.2310 for all 10423 data REM 831 parameters refined using 643 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 3.696, deepest hole -2.486, 1-sigma level 0.218 Q1 1 0.2364 -0.1208 1.2176 11.00000 0.05 3.70 Q2 1 0.0428 -0.0940 1.1766 11.00000 0.05 3.35 Q3 1 0.1613 -0.2961 1.0154 11.00000 0.05 1.94 Q4 1 0.4429 0.4931 0.4060 11.00000 0.05 1.70 Q5 1 0.3536 0.5187 0.3835 11.00000 0.05 1.61 Q6 1 0.0806 -0.2746 0.9934 11.00000 0.05 1.43 Q7 1 0.0887 -0.1071 1.2368 11.00000 0.05 1.29 Q8 1 0.2212 -0.0195 1.1320 11.00000 0.05 1.18 Q9 1 0.1387 -0.1014 1.1035 11.00000 0.05 1.15 Q10 1 0.1414 -0.1087 1.2884 11.00000 0.05 1.10 Q11 1 0.3738 -0.4133 1.0438 11.00000 0.05 1.06 Q12 1 0.0599 -0.1881 1.2598 11.00000 0.05 0.99 Q13 1 0.1588 -0.0785 1.2626 11.00000 0.05 0.98 Q14 1 0.3014 0.3283 0.4002 11.00000 0.05 0.95 Q15 1 0.3076 0.6678 0.5595 11.00000 0.05 0.95 Q16 1 0.4180 0.7019 0.2964 11.00000 0.05 0.88 Q17 1 0.3298 0.2949 0.4808 11.00000 0.05 0.87 Q18 1 0.2455 -0.0751 1.3018 11.00000 0.05 0.86 Q19 1 0.0827 -0.0127 1.1893 11.00000 0.05 0.81 Q20 1 0.3732 0.6002 0.3192 11.00000 0.05 0.77 Q21 1 0.4825 0.3075 0.3571 11.00000 0.05 0.77 Q22 1 0.3470 0.0952 1.3341 11.00000 0.05 0.75 Q23 1 0.4018 0.2669 0.5107 11.00000 0.05 0.73 Q24 1 0.1601 0.6245 0.2104 11.00000 0.05 0.72 Q25 1 0.5129 0.4647 0.4414 11.00000 0.05 0.72 Q26 1 0.1757 0.6142 0.2283 11.00000 0.05 0.71 Q27 1 0.0848 0.4652 0.8364 11.00000 0.05 0.71 Q28 1 0.4417 0.3268 0.9492 11.00000 0.05 0.70 Q29 1 0.2885 0.1322 1.2621 11.00000 0.05 0.70 Q30 1 0.4629 0.5297 0.2792 11.00000 0.05 0.70 Q31 1 0.2727 0.7102 0.7704 11.00000 0.05 0.70 Q32 1 0.4070 0.0925 1.3978 11.00000 0.05 0.70 Q33 1 0.8687 0.5144 0.8967 11.00000 0.05 0.70 Q34 1 0.4186 0.3047 0.7741 11.00000 0.05 0.70 Q35 1 0.3761 0.5547 0.8222 11.00000 0.05 0.69 Q36 1 -0.0814 -0.1035 1.3970 11.00000 0.05 0.67 Q37 1 0.1771 0.3720 0.3792 11.00000 0.05 0.67 Q38 1 0.0383 -0.1422 1.0770 11.00000 0.05 0.66 Q39 1 0.2593 -0.2388 1.3280 11.00000 0.05 0.66 Q40 1 0.2190 0.6980 0.7776 11.00000 0.05 0.66 Q41 1 0.4149 0.7996 0.7516 11.00000 0.05 0.65 Q42 1 0.3785 0.0819 1.3796 11.00000 0.05 0.64 Q43 1 0.1221 -0.3587 1.1917 11.00000 0.05 0.64 Q44 1 0.3610 0.8183 0.7065 11.00000 0.05 0.64 Q45 1 0.3360 0.4124 0.3719 11.00000 0.05 0.64 Q46 1 -0.0404 -0.3075 1.2328 11.00000 0.05 0.64 Q47 1 0.3592 0.1106 1.2416 11.00000 0.05 0.63 Q48 1 0.4150 -0.0389 1.2003 11.00000 0.05 0.63 Q49 1 0.4152 0.1469 1.1297 11.00000 0.05 0.63 Q50 1 0.9578 0.5094 0.9435 11.00000 0.05 0.62 Q51 1 0.0858 0.1868 1.1483 11.00000 0.05 0.61 Q52 1 0.3392 0.7362 0.2529 11.00000 0.05 0.61 Q53 1 0.2971 -0.2751 1.0277 11.00000 0.05 0.60 Q54 1 0.2533 0.5498 0.7898 11.00000 0.05 0.60 Q55 1 0.4179 0.0761 1.0670 11.00000 0.05 0.60 Q56 1 0.1811 0.1213 1.3309 11.00000 0.05 0.59 Q57 1 0.9697 0.7020 0.7102 11.00000 0.05 0.59 Q58 1 -0.0205 -0.2824 1.2279 11.00000 0.05 0.58 Q59 1 0.2797 0.5030 0.3067 11.00000 0.05 0.58 Q60 1 0.3734 0.5810 0.2651 11.00000 0.05 0.58 Q61 1 0.2737 0.5774 0.3147 11.00000 0.05 0.58 Q62 1 0.3743 0.4181 0.5898 11.00000 0.05 0.57 Q63 1 0.3364 0.2654 0.5603 11.00000 0.05 0.57 Q64 1 0.4041 -0.1574 1.3790 11.00000 0.05 0.57 Q65 1 -0.0076 -0.0978 1.3392 11.00000 0.05 0.57 Q66 1 0.1612 0.3327 0.5260 11.00000 0.05 0.57 Q67 1 -0.0133 -0.0006 1.2836 11.00000 0.05 0.56 Q68 1 0.2221 0.4654 0.6275 11.00000 0.05 0.56 Q69 1 -0.0443 -0.1684 1.1413 11.00000 0.05 0.56 Q70 1 0.2930 0.0905 1.3884 11.00000 0.05 0.56 Q71 1 0.0076 -0.2433 1.0805 11.00000 0.05 0.55 Q72 1 0.5861 0.5321 0.8738 11.00000 0.05 0.55 Q73 1 0.0329 -0.0421 1.0868 11.00000 0.05 0.55 Q74 1 -0.0982 0.0217 1.3207 11.00000 0.05 0.55 Q75 1 0.5616 0.1886 1.4547 11.00000 0.05 0.54 Q76 1 0.2139 0.1698 1.1855 11.00000 0.05 0.54 Q77 1 0.1658 0.5226 0.8481 11.00000 0.05 0.54 Q78 1 0.2842 0.5821 0.7684 11.00000 0.05 0.54 Q79 1 0.5004 -0.1507 0.9157 11.00000 0.05 0.54 Q80 1 -0.0469 0.0650 1.3580 11.00000 0.05 0.53 ; _shelx_res_checksum 35990 _shelx_hkl_file ; -1 0 0 213.548 29.5571 1 1 0 0 163.672 30.4846 2 -2 0 0 2409.59 373.486 1 2 0 0 2425.53 374.923 2 3 0 0 1488.60 232.674 2 4 0 0 388.482 65.9805 2 5 0 0 3485.23 542.156 2 6 0 0 2021.17 317.380 2 7 0 0 884.968 134.379 1 7 0 0 834.460 140.609 2 8 0 0 19.7137 22.8432 2 9 0 0 288.885 60.0868 2 10 0 0 264.117 58.7349 2 11 0 0 1143.40 189.526 2 12 0 0 8.56001 37.6259 2 13 0 0 28.4749 38.7148 2 14 0 0 6.84359 33.8874 2 15 0 0 12.5554 36.0009 2 14 -1 0 4.74270 33.8982 2 13 -1 0 73.4555 40.7670 2 12 -1 0 15.5352 33.5720 2 11 -1 0 401.726 77.1459 2 11 -1 0 353.079 59.7471 1 10 -1 0 141.138 42.3513 2 10 -1 0 173.123 44.1236 2 10 -1 0 144.101 26.4879 1 9 -1 0 307.925 61.3633 2 9 -1 0 279.970 46.8698 1 8 -1 0 62.4052 26.0193 2 8 -1 0 15.3487 7.88360 1 7 -1 0 910.924 139.928 1 7 -1 0 882.850 145.463 2 6 -1 0 828.024 133.760 2 6 -1 0 828.714 128.977 1 5 -1 0 340.514 65.2173 2 5 -1 0 411.859 59.8248 1 4 -1 0 238.479 37.8384 1 3 -1 0 1216.74 188.324 1 2 -1 0 1343.85 207.797 1 1 -1 0 73.3294 11.7692 1 0 -1 0 30.1282 4.87646 1 1 1 0 2604.86 403.562 2 2 1 0 674.686 107.165 2 3 1 0 198.941 38.6494 2 4 1 0 3807.76 591.756 2 5 1 0 269.666 51.6513 2 6 1 0 78.1516 27.7808 2 7 1 0 47.7987 25.4830 2 8 1 0 718.604 120.718 2 9 1 0 495.703 90.1408 2 10 1 0 33.9963 30.5124 2 11 1 0 280.258 64.2597 2 11 1 0 279.227 64.1880 2 12 1 0 44.8436 39.2998 2 13 1 0 53.1755 44.1538 2 14 1 0 8.82657 35.4324 2 15 1 0 32.7401 40.9219 2 16 1 0 -18.312 35.5599 2 14 -2 0 13.4628 9.49211 1 13 -2 0 37.3708 11.8510 1 13 -2 0 16.2296 41.4917 2 12 -2 0 85.1584 17.8909 1 11 -2 0 126.011 23.7036 1 10 -2 0 91.3544 33.9827 2 10 -2 0 83.7180 17.3890 1 9 -2 0 361.851 58.8580 1 9 -2 0 373.253 70.3970 2 8 -2 0 -5.6114 7.72996 1 7 -2 0 60.8803 12.8683 1 6 -2 0 406.830 64.3573 1 5 -2 0 41.5826 9.41647 1 4 -2 0 116.950 19.9159 1 3 -2 0 258.335 40.9590 1 2 -2 0 842.855 130.633 1 1 -2 0 326.518 50.8233 1 0 -2 0 493.423 79.6225 1 0 2 0 537.675 80.9922 2 1 2 0 1160.59 181.551 2 2 2 0 1880.51 293.478 2 3 2 0 1349.53 212.695 2 4 2 0 238.818 47.5053 2 5 2 0 1307.04 207.889 2 6 2 0 74.2608 25.5904 2 7 2 0 59.9205 27.9453 2 8 2 0 137.494 38.6530 2 9 2 0 509.114 92.4964 2 10 2 0 131.476 42.1275 2 11 2 0 55.2516 39.7882 2 12 2 0 88.0338 44.2823 2 13 2 0 -7.0726 38.8491 2 14 2 0 10.8193 40.0044 2 15 2 0 5.42972 39.9710 2 16 2 0 29.4648 39.5047 2 15 -3 0 30.1779 13.1720 1 14 -3 0 6.12305 10.9323 1 13 -3 0 25.4740 11.3816 1 12 -3 0 102.558 20.9509 1 11 -3 0 24.3382 11.8419 1 10 -3 0 36.5325 12.5611 1 9 -3 0 151.063 26.8875 1 8 -3 0 596.954 94.1194 1 7 -3 0 29.9983 10.4879 1 6 -3 0 50.3696 12.2886 1 5 -3 0 10.9567 7.85206 1 4 -3 0 341.562 54.1598 1 3 -3 0 1774.09 274.583 1 2 -3 0 2108.02 325.966 1 1 -3 0 1288.95 199.403 1 0 -3 0 528.887 84.0410 1 0 3 0 557.164 86.3153 2 1 3 0 558.888 90.3162 2 2 3 0 2921.90 454.657 2 3 3 0 360.308 63.5022 2 4 3 0 102.598 27.6096 2 5 3 0 284.034 55.4517 2 6 3 0 380.612 70.8876 2 7 3 0 601.650 104.137 2 8 3 0 57.6876 28.3606 2 9 3 0 507.596 91.8675 2 10 3 0 169.427 48.5247 2 11 3 0 33.6784 36.1216 2 12 3 0 14.4379 39.9770 2 13 3 0 24.7248 42.9377 2 14 3 0 5.72349 40.6669 2 15 3 0 21.4335 42.1470 2 16 3 0 -4.8634 39.5819 2 16 -4 0 35.5593 13.5562 1 15 -4 0 5.72414 12.4588 1 14 -4 0 9.43939 11.6147 1 13 -4 0 -1.5246 11.2061 1 12 -4 0 27.4349 13.1413 1 11 -4 0 163.375 29.8871 1 10 -4 0 -17.300 10.5609 1 9 -4 0 63.5399 15.8255 1 8 -4 0 290.600 47.7999 1 7 -4 0 249.177 41.5550 1 6 -4 0 40.5986 11.2064 1 5 -4 0 117.248 20.9590 1 4 -4 0 156.845 26.4902 1 3 -4 0 71.9970 13.4452 1 2 -4 0 439.216 68.7051 1 1 -4 0 686.663 106.598 1 0 -4 0 4233.85 654.015 1 1 4 0 1086.69 171.917 2 2 4 0 3478.73 541.148 2 3 4 0 637.778 105.630 2 4 4 0 52.3668 22.8766 2 5 4 0 77.0001 25.4123 2 6 4 0 238.226 51.3720 2 7 4 0 461.811 84.4427 2 8 4 0 108.749 37.5560 2 9 4 0 25.8672 30.0048 2 10 4 0 232.130 58.2836 2 11 4 0 211.038 56.6924 2 12 4 0 22.8640 38.3229 2 13 4 0 39.6882 44.9508 2 14 4 0 -3.1071 43.0609 2 15 4 0 8.59038 43.0181 2 16 4 0 -3.5392 40.8126 2 16 -5 0 -9.2460 12.6563 1 15 -5 0 -10.657 11.7396 1 14 -5 0 21.7405 12.9192 1 13 -5 0 12.2381 13.1916 1 12 -5 0 25.6027 13.6659 1 11 -5 0 95.0636 21.3395 1 10 -5 0 218.149 38.1298 1 9 -5 0 41.4677 13.7793 1 8 -5 0 145.153 26.7186 1 7 -5 0 566.553 89.6822 1 6 -5 0 239.959 40.3298 1 5 -5 0 222.726 36.9838 1 4 -5 0 204.800 34.0744 1 3 -5 0 626.124 97.8032 1 2 -5 0 173.772 28.4036 1 1 -5 0 573.503 89.3090 1 0 -5 0 4438.41 685.703 1 1 5 0 597.693 97.9535 2 2 5 0 260.939 50.3434 2 3 5 0 1239.97 198.172 2 4 5 0 937.221 152.789 2 5 5 0 -3.2944 20.6758 2 6 5 0 128.154 36.3001 2 7 5 0 332.696 67.4661 2 8 5 0 179.033 46.9787 2 9 5 0 -29.462 24.3529 2 10 5 0 61.8300 37.7160 2 11 5 0 181.839 53.7414 2 12 5 0 26.3787 41.4584 2 13 5 0 0.46085 40.6807 2 14 5 0 8.93030 48.7849 2 15 5 0 -15.506 43.4199 2 16 5 0 -9.3824 42.0605 2 16 -6 0 2.39833 14.1972 1 15 -6 0 -14.121 12.5797 1 14 -6 0 10.7647 12.3809 1 13 -6 0 50.0372 16.9010 1 12 -6 0 19.0118 14.3369 1 11 -6 0 66.4049 18.6957 1 10 -6 0 61.0311 17.8750 1 9 -6 0 180.245 33.1556 1 8 -6 0 103.802 21.5990 1 7 -6 0 94.5756 19.4758 1 6 -6 0 1035.92 161.695 1 5 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34.1667 36.5625 2 10 8 0 62.2231 38.1334 2 11 8 0 4.83080 41.1437 2 12 8 0 29.0714 47.5664 2 13 8 0 21.4639 47.8215 2 14 8 0 -10.759 47.1347 2 15 8 0 -27.435 46.2116 2 15 -9 0 -39.725 13.9149 1 14 -9 0 -7.0715 15.2162 1 13 -9 0 -6.0210 15.4448 1 12 -9 0 -10.302 16.1981 1 11 -9 0 36.0102 17.8847 1 10 -9 0 -17.229 13.8514 1 9 -9 0 35.3159 16.6782 1 8 -9 0 158.960 30.8758 1 7 -9 0 112.351 23.5452 1 6 -9 0 -23.246 10.9420 1 5 -9 0 94.8044 20.1216 1 4 -9 0 343.224 55.5546 1 3 -9 0 242.649 39.9901 1 1 -9 0 594.534 93.1843 1 0 -9 0 131.229 22.4730 1 -1 -9 0 161.882 23.9065 1 1 9 0 113.434 32.8725 2 2 9 0 185.604 43.4049 2 3 9 0 549.507 97.8356 2 4 9 0 332.721 69.6106 2 5 9 0 166.978 46.7707 2 6 9 0 191.711 50.6512 2 7 9 0 120.967 41.9287 2 8 9 0 -2.9259 29.6487 2 9 9 0 -12.469 30.1781 2 10 9 0 41.0698 37.9568 2 11 9 0 9.54614 44.4638 2 12 9 0 -3.6902 38.0446 2 13 9 0 -3.7504 48.2761 2 14 9 0 -21.457 45.3313 2 14 -10 0 17.1495 16.6069 1 13 -10 0 -11.068 14.8738 1 12 -10 0 -6.6057 14.7069 1 11 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6 18 8.06002 8.60481 1 8 6 18 15.9654 7.25468 1 -7 7 18 -5.9190 8.01548 1 -6 7 18 72.4676 16.2454 1 -5 7 18 17.5637 10.4589 1 -4 7 18 20.3403 12.0713 1 -3 7 18 47.2657 14.4221 1 -2 7 18 37.0848 13.1073 1 -1 7 18 -2.1518 9.59221 1 0 7 18 -4.7175 10.5766 1 1 7 18 41.3650 13.3617 1 2 7 18 18.9142 9.66889 1 3 7 18 -4.4405 8.30117 1 4 7 18 55.1021 13.0172 1 5 7 18 8.79865 8.28648 1 6 7 18 -24.986 6.47766 1 7 7 18 21.1937 7.32448 1 -7 8 18 -8.0246 7.40602 1 -6 8 18 43.5025 11.5098 1 -5 8 18 36.1697 11.3230 1 -4 8 18 5.36233 9.80552 1 -3 8 18 -32.320 9.46220 1 -2 8 18 64.2225 15.9950 1 -1 8 18 7.40215 10.0350 1 0 8 18 36.9025 11.8178 1 1 8 18 -10.561 8.08103 1 2 8 18 34.4177 10.6516 1 3 8 18 -9.4143 7.85869 1 4 8 18 -4.9009 7.17231 1 5 8 18 3.93410 6.63916 1 6 8 18 65.5786 11.9713 1 -7 9 18 39.9620 11.0427 1 -6 9 18 -18.525 7.99549 1 -5 9 18 27.6408 10.1728 1 -4 9 18 37.5878 11.6544 1 -3 9 18 57.8798 14.8359 1 -2 9 18 3.88208 9.44116 1 -1 9 18 46.2449 13.1888 1 0 9 18 27.6035 10.0227 1 1 9 18 6.46322 7.19345 1 2 9 18 22.3402 8.72888 1 3 9 18 17.4824 7.61884 1 4 9 18 -0.2167 5.37940 1 5 9 18 13.5368 6.08275 1 8 9 18 6.69138 29.6072 2 9 9 18 -1.6889 29.0508 2 -7 10 18 15.7650 7.62701 1 -6 10 18 -1.0042 7.77560 1 -5 10 18 51.0201 13.0068 1 -4 10 18 22.2898 9.57409 1 -3 10 18 37.4145 11.3349 1 -2 10 18 64.7573 13.9485 1 -1 10 18 19.7262 8.56725 1 0 10 18 43.3312 11.4435 1 1 10 18 8.14105 7.88477 1 2 10 18 8.34356 6.05571 1 3 10 18 39.1200 8.69614 1 4 10 18 45.0651 8.82844 1 7 10 18 9.12240 33.0447 2 8 10 18 28.6826 32.9170 2 -7 11 18 27.6649 9.07421 1 -6 11 18 31.0164 9.92703 1 -5 11 18 -2.8558 8.07381 1 -4 11 18 15.2252 9.53795 1 -3 11 18 30.6471 9.96997 1 -2 11 18 43.1608 11.3992 1 -1 11 18 -10.708 6.45984 1 0 11 18 1.21793 5.83981 1 1 11 18 30.9821 7.66543 1 2 11 18 30.6773 7.23020 1 3 11 18 -10.852 4.50340 1 4 11 18 107.268 17.3533 1 6 11 18 23.8876 31.3879 2 7 11 18 19.1605 31.4452 2 8 11 18 -4.0558 28.7414 2 -7 12 18 10.7802 7.60236 1 -6 12 18 39.4898 10.4093 1 -5 12 18 23.0640 8.89850 1 -4 12 18 2.38896 7.64445 1 -3 12 18 1.66828 8.46848 1 -2 12 18 34.8690 10.0077 1 -1 12 18 29.5651 8.32138 1 0 12 18 17.9958 6.28828 1 1 12 18 5.85121 5.16053 1 2 12 18 6.07929 4.45837 1 5 12 18 0.03821 26.5818 2 6 12 18 -1.7947 28.1625 2 7 12 18 -3.1077 27.4434 2 8 12 18 13.5955 27.9652 2 -6 13 18 0.45113 6.33005 1 -5 13 18 17.5401 8.01738 1 -4 13 18 34.5409 9.57168 1 -3 13 18 -30.972 6.18740 1 -2 13 18 3.30362 6.61271 1 -1 13 18 35.2837 9.19096 1 0 13 18 9.02431 5.34123 1 1 13 18 17.2107 5.71352 1 2 13 18 60.3221 10.3468 1 5 13 18 -8.4025 26.2495 2 6 13 18 -12.820 24.2919 2 7 13 18 6.07065 27.5513 2 -5 14 18 -17.568 6.36814 1 -4 14 18 -1.6346 6.75005 1 -3 14 18 4.05848 6.39859 1 -2 14 18 21.6609 7.32045 1 -1 14 18 47.9169 10.0609 1 0 14 18 36.6244 7.66285 1 1 14 18 2.94776 4.93746 1 4 14 18 11.6738 25.4203 2 5 14 18 6.38802 24.4896 2 6 14 18 15.2861 24.3520 2 -4 15 18 18.9792 7.56360 1 -3 15 18 4.41874 5.84052 1 -2 15 18 20.4542 7.01573 1 -1 15 18 7.14838 5.28030 1 0 15 18 20.0406 6.26151 1 1 15 18 32.0048 6.94954 1 4 15 18 -7.2759 23.8081 2 5 15 18 42.3687 27.7922 2 -3 16 18 -17.399 6.35544 1 -2 16 18 5.91061 6.24947 1 -1 16 18 -6.6227 5.81645 1 0 16 18 43.8818 8.47795 1 3 16 18 -8.1784 23.6481 2 4 16 18 22.6612 26.3453 2 -1 1 19 -9.4668 11.0292 1 0 1 19 -6.2421 10.0221 1 1 1 19 -7.8779 10.7558 1 2 1 19 -28.804 10.5941 1 -3 2 19 52.6566 16.7484 1 -2 2 19 17.2680 12.0279 1 -1 2 19 -7.1226 10.2836 1 0 2 19 4.09041 9.51252 1 1 2 19 -34.203 10.4682 1 2 2 19 -48.821 10.4030 1 3 2 19 8.59395 12.3112 1 4 2 19 -27.032 10.9452 1 -4 3 19 6.80107 12.4451 1 -3 3 19 49.8483 16.2649 1 -2 3 19 -12.803 8.26042 1 -1 3 19 26.8904 11.1772 1 0 3 19 20.1299 10.6865 1 1 3 19 33.3915 12.3624 1 2 3 19 0.75016 10.0631 1 3 3 19 -20.190 10.3755 1 4 3 19 10.0060 12.6353 1 5 3 19 -7.9932 11.7010 1 -5 4 19 3.32082 10.9179 1 -4 4 19 9.24472 10.6632 1 -3 4 19 -13.338 9.44506 1 -2 4 19 25.8510 11.5930 1 -1 4 19 -23.565 8.03041 1 0 4 19 55.1690 14.2752 1 1 4 19 6.82308 10.5957 1 2 4 19 52.8556 14.5966 1 3 4 19 7.98024 10.2348 1 4 4 19 -12.588 9.86961 1 5 4 19 23.7510 12.7917 1 6 4 19 -18.935 11.2788 1 -5 5 19 40.4843 13.9936 1 -4 5 19 -32.836 8.46679 1 -3 5 19 4.53039 8.92571 1 -2 5 19 -18.428 9.49552 1 -1 5 19 3.43347 9.96243 1 0 5 19 0.43556 9.00078 1 1 5 19 -11.052 9.03097 1 2 5 19 3.67495 9.38021 1 3 5 19 22.3668 10.6162 1 4 5 19 33.9984 12.2785 1 5 5 19 2.94819 9.82954 1 6 5 19 -3.1810 10.5195 1 -6 6 19 25.0535 10.4073 1 -5 6 19 39.6325 12.6993 1 -4 6 19 28.4855 10.5125 1 -3 6 19 -13.188 7.96909 1 -2 6 19 1.51035 8.81246 1 -1 6 19 12.0951 10.6556 1 0 6 19 -15.858 9.06256 1 1 6 19 -8.6418 8.26774 1 2 6 19 32.0479 11.3745 1 3 6 19 20.3598 10.3072 1 4 6 19 -22.008 8.27006 1 5 6 19 -1.7602 8.58605 1 6 6 19 27.2541 11.2298 1 7 6 19 63.0828 14.1113 1 -6 7 19 9.44990 7.44161 1 -5 7 19 10.6589 8.25301 1 -4 7 19 1.27270 9.78461 1 -3 7 19 36.1094 11.0424 1 -2 7 19 1.76743 8.89446 1 -1 7 19 13.7018 8.93377 1 0 7 19 32.7463 12.0206 1 1 7 19 12.5493 9.89842 1 2 7 19 -1.9648 7.73302 1 3 7 19 4.77455 8.37461 1 4 7 19 -13.998 7.83572 1 5 7 19 -0.0216 8.10478 1 6 7 19 -9.7347 7.56840 1 -6 8 19 8.65856 6.97836 1 -5 8 19 4.63031 7.26338 1 -4 8 19 8.86108 8.64095 1 -3 8 19 32.5103 12.1154 1 -2 8 19 23.4199 9.70095 1 -1 8 19 -2.3986 8.42218 1 0 8 19 -5.4212 8.15706 1 1 8 19 48.2772 12.0486 1 2 8 19 18.4892 8.65399 1 3 8 19 -2.5227 7.71240 1 4 8 19 22.6204 8.66062 1 5 8 19 12.0956 7.69212 1 6 8 19 64.7678 11.6190 1 -6 9 19 45.7673 10.6980 1 -5 9 19 22.2344 8.99415 1 -4 9 19 -1.9401 8.44885 1 -3 9 19 24.7146 9.21571 1 -2 9 19 28.6740 10.9385 1 -1 9 19 -4.7880 8.39423 1 0 9 19 0.03708 7.10628 1 1 9 19 8.19606 7.05772 1 2 9 19 21.5690 8.13145 1 3 9 19 4.54968 7.04516 1 4 9 19 7.54284 6.92773 1 5 9 19 126.231 20.9828 1 -6 10 19 40.6932 10.7125 1 -5 10 19 12.0790 7.75875 1 -4 10 19 0.08191 7.21542 1 -3 10 19 11.1071 7.53506 1 -2 10 19 22.5379 9.13287 1 -1 10 19 25.7633 8.63679 1 0 10 19 21.8795 8.69923 1 1 10 19 -8.5070 6.24186 1 2 10 19 32.5211 8.46343 1 3 10 19 3.54223 6.03371 1 4 10 19 1.05453 5.26796 1 5 10 19 -21.747 6.11833 1 -5 11 19 22.2650 8.30901 1 -4 11 19 30.0400 8.65288 1 -3 11 19 -8.1092 6.54289 1 -2 11 19 7.99632 6.90435 1 -1 11 19 21.0412 6.93231 1 0 11 19 7.44472 6.01401 1 1 11 19 -8.0372 5.13097 1 2 11 19 23.4659 7.12720 1 3 11 19 10.0072 5.72511 1 4 11 19 37.3722 7.57899 1 -5 12 19 -0.7803 6.52419 1 -4 12 19 40.4573 9.83772 1 -3 12 19 37.5041 9.60295 1 -2 12 19 11.5040 6.40976 1 -1 12 19 8.39529 6.09869 1 0 12 19 20.4635 6.50311 1 1 12 19 1.00276 4.85023 1 2 12 19 7.79473 4.74739 1 3 12 19 185.817 29.2780 1 -4 13 19 2.29503 6.27189 1 -3 13 19 2.06489 6.52849 1 -2 13 19 -2.8516 6.43825 1 -1 13 19 9.21457 6.02799 1 0 13 19 3.82071 5.35333 1 1 13 19 11.2996 5.55494 1 2 13 19 98.9139 16.2380 1 -3 14 19 13.8977 6.61074 1 -2 14 19 55.6242 11.2216 1 -1 14 19 11.4927 6.31145 1 0 14 19 5.34337 5.26989 1 -2 15 19 30.6139 7.52564 1 -1 15 19 3.35345 5.67238 1 0 15 19 64.7365 11.3428 1 1 15 19 25.0537 7.13125 1 -1 4 20 27.7924 10.6892 1 0 4 20 5.11065 9.48881 1 1 4 20 9.51173 9.34147 1 2 4 20 -6.4675 8.82829 1 -2 5 20 -19.550 8.43105 1 -1 5 20 4.34788 9.69735 1 0 5 20 3.82639 9.23429 1 1 5 20 -7.4168 8.55532 1 2 5 20 9.15940 10.1618 1 3 5 20 9.35247 9.32894 1 -3 6 20 30.5914 9.88011 1 -2 6 20 27.9280 10.4840 1 -1 6 20 -26.681 7.29723 1 0 6 20 26.1606 10.0653 1 1 6 20 -6.8862 8.26320 1 2 6 20 -0.9944 8.25188 1 3 6 20 13.8053 10.0917 1 4 6 20 -5.5285 8.45301 1 -3 7 20 12.0216 7.82996 1 -2 7 20 -25.140 6.46033 1 -1 7 20 93.7370 18.1258 1 0 7 20 -19.526 7.83621 1 1 7 20 7.44106 8.80387 1 2 7 20 10.4352 8.46469 1 3 7 20 -2.7413 7.62342 1 4 7 20 22.8970 9.08090 1 5 7 20 30.1894 10.3282 1 -3 8 20 0.04070 7.96892 1 -2 8 20 18.2710 8.59872 1 -1 8 20 12.4123 8.04486 1 0 8 20 27.3977 9.00611 1 1 8 20 10.0411 7.50368 1 2 8 20 36.5643 9.85498 1 3 8 20 -0.0727 7.85626 1 4 8 20 -2.4690 7.63129 1 5 8 20 30.4644 8.90621 1 -3 9 20 10.4295 7.36513 1 -2 9 20 -1.9507 7.21134 1 -1 9 20 -0.3493 7.65645 1 0 9 20 0.81327 6.75888 1 1 9 20 20.9708 7.83524 1 2 9 20 1.48109 6.61544 1 3 9 20 -7.3105 6.77277 1 4 9 20 47.1847 10.5889 1 5 9 20 73.9976 12.9412 1 -3 10 20 48.2575 10.8985 1 -2 10 20 30.5500 8.47041 1 -1 10 20 -16.738 5.89275 1 0 10 20 -6.1278 6.39058 1 1 10 20 22.4228 7.56681 1 2 10 20 -25.108 5.79857 1 3 10 20 20.6234 6.88386 1 4 10 20 99.3314 16.5961 1 -3 11 20 -2.9620 7.08877 1 -2 11 20 1.42248 5.23833 1 -1 11 20 -3.3956 5.62154 1 0 11 20 -19.014 5.31599 1 1 11 20 -3.4689 5.69391 1 2 11 20 12.1918 5.98478 1 3 11 20 42.6590 8.89285 1 4 11 20 6.98993 5.93240 1 -2 12 20 40.4119 9.11428 1 -1 12 20 -23.097 5.71348 1 0 12 20 -2.1552 4.95599 1 1 12 20 5.43744 5.03967 1 2 12 20 0.63638 5.07526 1 3 12 20 8.18119 5.55293 1 -1 13 20 33.1332 7.87282 1 0 13 20 31.6350 7.76281 1 1 13 20 -6.0816 5.54321 1 2 13 20 122.738 19.8548 1 0 0 0 0.00 0.00 0 _exptl_absorpt_process_details ) SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10 ) _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_max 0.0950 _exptl_absorpt_correction_T_min 0.0393 _exptl_special_details ) The following wavelength and cell were deduced by SADABS from the direction cosines etc. They are given here for emergency use only: CELL 0.71171 13.276 15.946 15.976 63.655 87.442 90.196 ) ; _shelx_hkl_checksum 15447 _shelx_fab_file ; 1 0 0 16.37 0.00 2 0 0 22.88 0.00 3 0 0 15.35 0.00 4 0 0 15.55 0.00 5 0 0 6.08 0.00 6 0 0 -13.61 0.00 7 0 0 16.57 0.00 8 0 0 -3.37 0.00 9 0 0 5.14 0.00 10 0 0 -2.10 0.00 11 0 0 -2.55 0.00 12 0 0 7.89 0.00 13 0 0 -0.27 0.00 14 0 0 -2.70 0.00 15 0 0 1.32 0.00 -14 1 0 0.17 0.00 -13 1 0 -7.76 0.00 -12 1 0 1.89 0.00 -11 1 0 -1.37 0.00 -10 1 0 -8.70 0.00 -9 1 0 6.22 0.00 -8 1 0 -5.00 0.00 -7 1 0 2.14 0.00 -6 1 0 -6.73 0.00 -5 1 0 -13.20 0.00 -4 1 0 20.13 0.00 -3 1 0 -23.70 0.00 -2 1 0 -4.59 0.00 -1 1 0 -150.67 0.00 0 1 0 -18.41 0.00 1 1 0 0.20 0.00 2 1 0 -76.82 0.00 3 1 0 -8.23 0.00 4 1 0 -5.68 0.00 5 1 0 24.50 0.00 6 1 0 -26.99 0.00 7 1 0 -1.89 0.00 8 1 0 3.62 0.00 9 1 0 -0.67 0.00 10 1 0 1.09 0.00 11 1 0 -9.40 0.00 12 1 0 1.51 0.00 13 1 0 3.75 0.00 14 1 0 -3.55 0.00 15 1 0 -0.27 0.00 16 1 0 0.20 0.00 -14 2 0 4.96 0.00 -13 2 0 1.60 0.00 -12 2 0 4.00 0.00 -11 2 0 10.07 0.00 -10 2 0 -2.77 0.00 -9 2 0 1.47 0.00 -8 2 0 3.90 0.00 -7 2 0 5.15 0.00 -6 2 0 8.54 0.00 -5 2 0 -16.58 0.00 -4 2 0 19.50 0.00 -3 2 0 -0.90 0.00 -2 2 0 38.86 0.00 -1 2 0 13.16 0.00 0 2 0 -27.54 0.00 1 2 0 100.77 0.00 2 2 0 -11.57 0.00 3 2 0 -1.25 0.00 4 2 0 -19.96 0.00 5 2 0 24.96 0.00 6 2 0 3.19 0.00 7 2 0 -18.06 0.00 8 2 0 8.15 0.00 9 2 0 0.32 0.00 10 2 0 10.72 0.00 11 2 0 -4.69 0.00 12 2 0 1.24 0.00 13 2 0 4.10 0.00 14 2 0 0.58 0.00 15 2 0 -2.91 0.00 16 2 0 -1.08 0.00 -15 3 0 0.00 0.00 -14 3 0 -4.28 0.00 -13 3 0 -0.68 0.00 -12 3 0 -7.42 0.00 -11 3 0 0.53 0.00 -10 3 0 -2.49 0.00 -9 3 0 -4.41 0.00 -8 3 0 -1.20 0.00 -7 3 0 -5.08 0.00 -6 3 0 4.73 0.00 -5 3 0 -19.71 0.00 -4 3 0 -2.96 0.00 -3 3 0 18.36 0.00 -2 3 0 -13.83 0.00 -1 3 0 25.21 0.00 0 3 0 -63.26 0.00 1 3 0 28.46 0.00 2 3 0 15.82 0.00 3 3 0 -3.93 0.00 4 3 0 -8.39 0.00 5 3 0 -2.84 0.00 6 3 0 27.81 0.00 7 3 0 -13.16 0.00 8 3 0 -0.15 0.00 9 3 0 -4.84 0.00 10 3 0 6.48 0.00 11 3 0 -4.08 0.00 12 3 0 -3.83 0.00 13 3 0 1.99 0.00 14 3 0 3.61 0.00 15 3 0 -0.75 0.00 16 3 0 0.08 0.00 -16 4 0 -2.19 0.00 -15 4 0 2.10 0.00 -14 4 0 -4.04 0.00 -13 4 0 0.97 0.00 -12 4 0 -2.03 0.00 -11 4 0 1.52 0.00 -10 4 0 1.22 0.00 -9 4 0 -1.44 0.00 -8 4 0 2.78 0.00 -7 4 0 -1.17 0.00 -6 4 0 14.36 0.00 -5 4 0 4.76 0.00 -4 4 0 -21.11 0.00 -3 4 0 16.88 0.00 -2 4 0 -2.13 0.00 -1 4 0 13.80 0.00 0 4 0 -25.80 0.00 1 4 0 -19.12 0.00 2 4 0 27.83 0.00 3 4 0 -14.25 0.00 4 4 0 -0.08 0.00 5 4 0 -22.50 0.00 6 4 0 11.11 0.00 7 4 0 0.26 0.00 8 4 0 -5.92 0.00 9 4 0 -2.77 0.00 10 4 0 0.93 0.00 11 4 0 4.81 0.00 12 4 0 -6.71 0.00 13 4 0 -0.74 0.00 14 4 0 0.93 0.00 15 4 0 -1.69 0.00 16 4 0 -1.61 0.00 -16 5 0 1.14 0.00 -15 5 0 3.61 0.00 -14 5 0 3.89 0.00 -13 5 0 2.50 0.00 -12 5 0 1.22 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0.00 13 6 0 -1.62 0.00 14 6 0 -1.44 0.00 15 6 0 -0.86 0.00 16 6 0 -2.06 0.00 -16 7 0 1.62 0.00 -15 7 0 2.12 0.00 -14 7 0 1.04 0.00 -13 7 0 2.00 0.00 -12 7 0 3.91 0.00 -11 7 0 1.79 0.00 -10 7 0 -0.41 0.00 -9 7 0 3.57 0.00 -8 7 0 -4.19 0.00 -7 7 0 3.97 0.00 -5 7 0 1.09 0.00 -4 7 0 7.46 0.00 -3 7 0 1.80 0.00 -2 7 0 0.34 0.00 -1 7 0 -13.15 0.00 0 7 0 16.79 0.00 1 7 0 6.73 0.00 2 7 0 -28.39 0.00 3 7 0 8.75 0.00 4 7 0 4.87 0.00 5 7 0 -3.97 0.00 6 7 0 -8.62 0.00 7 7 0 5.65 0.00 8 7 0 6.99 0.00 9 7 0 -1.32 0.00 10 7 0 -0.45 0.00 11 7 0 -5.07 0.00 12 7 0 -0.29 0.00 13 7 0 -1.85 0.00 14 7 0 0.23 0.00 15 7 0 2.58 0.00 -15 8 0 1.72 0.00 -14 8 0 -1.38 0.00 -13 8 0 -1.55 0.00 -12 8 0 -1.52 0.00 -11 8 0 0.14 0.00 -10 8 0 -3.82 0.00 -9 8 0 0.59 0.00 -8 8 0 3.33 0.00 -7 8 0 -4.55 0.00 -6 8 0 3.13 0.00 -5 8 0 -4.58 0.00 -4 8 0 4.41 0.00 -2 8 0 6.55 0.00 -1 8 0 -7.95 0.00 0 8 0 -5.55 0.00 1 8 0 22.36 0.00 2 8 0 -5.77 0.00 3 8 0 -5.18 0.00 4 8 0 14.05 0.00 5 8 0 7.10 0.00 6 8 0 -5.13 0.00 7 8 0 -8.20 0.00 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0.00 -1 17 13 -0.48 0.00 9 17 13 -0.58 0.00 -1 18 13 -0.70 0.00 -2 19 13 0.55 0.00 -1 19 13 2.77 0.00 0 19 13 0.80 0.00 6 19 13 0.10 0.00 -1 20 13 -1.67 0.00 0 20 13 2.11 0.00 1 20 13 -0.75 0.00 2 20 13 0.25 0.00 3 20 13 2.93 0.00 8 -5 14 -1.03 0.00 9 -4 14 0.24 0.00 10 -3 14 0.91 0.00 -10 -2 14 -0.09 0.00 12 0 14 -1.06 0.00 12 1 14 1.81 0.00 12 2 14 -1.46 0.00 -12 3 14 -0.09 0.00 12 3 14 2.51 0.00 13 3 14 0.60 0.00 13 4 14 2.71 0.00 13 9 14 1.51 0.00 13 10 14 -1.88 0.00 12 12 14 1.12 0.00 11 14 14 0.16 0.00 -9 15 14 1.47 0.00 -8 15 14 -4.04 0.00 -8 16 14 0.63 0.00 -7 16 14 -5.37 0.00 -6 16 14 1.58 0.00 -5 16 14 -4.43 0.00 -7 17 14 -0.05 0.00 -6 17 14 0.69 0.00 -5 17 14 2.86 0.00 -4 17 14 -1.13 0.00 -3 17 14 0.10 0.00 -2 17 14 -0.33 0.00 -1 17 14 -0.10 0.00 -1 18 14 1.11 0.00 7 18 14 0.60 0.00 -2 19 14 -0.65 0.00 -1 19 14 -2.23 0.00 0 19 14 -0.89 0.00 5 19 14 1.85 0.00 -2 -6 15 2.46 0.00 3 -6 15 -0.18 0.00 -5 -5 15 -0.63 0.00 11 3 15 -2.96 0.00 12 3 15 -2.18 0.00 12 4 15 -0.28 0.00 12 10 15 0.81 0.00 12 11 15 -1.65 0.00 11 13 15 -1.17 0.00 9 16 15 -1.87 0.00 -6 17 15 -0.81 0.00 -5 17 15 -2.46 0.00 -4 17 15 1.53 0.00 -3 17 15 -0.77 0.00 0 17 15 1.98 0.00 -4 18 15 1.48 0.00 -3 18 15 0.98 0.00 -2 18 15 3.68 0.00 -1 18 15 -0.70 0.00 0 18 15 -0.74 0.00 6 18 15 2.21 0.00 -2 19 15 -0.14 0.00 -1 19 15 1.11 0.00 0 19 15 -0.35 0.00 3 19 15 -0.43 0.00 4 19 15 -3.48 0.00 -4 -4 16 -4.96 0.00 11 3 16 1.83 0.00 10 4 16 -2.60 0.00 11 4 16 -1.14 0.00 11 11 16 3.79 0.00 10 13 16 2.64 0.00 9 15 16 -0.32 0.00 1 16 16 4.43 0.00 8 16 16 0.32 0.00 0 17 16 -2.41 0.00 -3 18 16 -1.09 0.00 -2 18 16 -4.47 0.00 -1 18 16 0.52 0.00 0 18 16 -0.44 0.00 5 18 16 -1.06 0.00 -2 -3 17 -2.45 0.00 3 -3 17 1.10 0.00 10 4 17 0.21 0.00 9 5 17 -1.77 0.00 10 5 17 -0.54 0.00 9 6 17 -0.26 0.00 10 6 17 0.89 0.00 8 7 17 0.68 0.00 -9 10 17 -0.90 0.00 10 11 17 -0.68 0.00 9 13 17 -2.52 0.00 2 15 17 3.47 0.00 8 15 17 0.19 0.00 1 16 17 -4.22 0.00 0 17 17 2.45 0.00 1 17 17 0.88 0.00 5 17 17 -1.80 0.00 0 18 17 0.34 0.00 1 18 17 -1.16 0.00 2 18 17 1.52 0.00 -2 -1 18 -1.94 0.00 3 -1 18 -3.64 0.00 8 3 18 -0.03 0.00 9 5 18 -0.58 0.00 9 6 18 0.83 0.00 -8 7 18 0.90 0.00 8 7 18 -1.25 0.00 9 7 18 0.84 0.00 -8 8 18 0.38 0.00 7 8 18 1.30 0.00 8 8 18 -2.50 0.00 9 8 18 0.53 0.00 6 9 18 -1.28 0.00 7 9 18 2.62 0.00 5 10 18 0.81 0.00 6 10 18 -0.50 0.00 9 10 18 -5.24 0.00 5 11 18 -1.22 0.00 9 11 18 0.22 0.00 3 12 18 -4.95 0.00 4 12 18 0.60 0.00 3 13 18 0.21 0.00 4 13 18 1.36 0.00 8 13 18 -0.50 0.00 2 14 18 2.17 0.00 3 14 18 0.83 0.00 7 14 18 0.97 0.00 2 15 18 -2.94 0.00 3 15 18 -1.60 0.00 6 15 18 -1.54 0.00 1 16 18 3.25 0.00 2 16 18 1.77 0.00 5 16 18 1.58 0.00 -1 17 18 -0.04 0.00 0 17 18 -1.62 0.00 1 17 18 -0.67 0.00 2 17 18 -1.87 0.00 3 1 19 -1.76 0.00 7 5 19 0.51 0.00 7 7 19 -4.66 0.00 7 8 19 -0.35 0.00 8 8 19 2.23 0.00 6 9 19 0.24 0.00 7 9 19 -2.34 0.00 8 9 19 -1.82 0.00 6 10 19 0.40 0.00 7 10 19 3.41 0.00 5 11 19 0.25 0.00 6 11 19 -3.76 0.00 7 11 19 0.75 0.00 4 12 19 1.24 0.00 5 12 19 3.44 0.00 6 12 19 -1.48 0.00 7 12 19 -0.74 0.00 3 13 19 -2.02 0.00 4 13 19 -1.92 0.00 5 13 19 -0.01 0.00 6 13 19 1.81 0.00 1 14 19 0.99 0.00 2 14 19 0.40 0.00 3 14 19 -0.62 0.00 4 14 19 1.82 0.00 5 14 19 -0.69 0.00 2 15 19 2.28 0.00 3 15 19 -1.79 0.00 4 15 19 -0.17 0.00 3 4 20 1.44 0.00 4 5 20 4.03 0.00 5 6 20 -0.57 0.00 -4 8 20 -0.34 0.00 -4 9 20 0.82 0.00 5 10 20 -1.15 0.00 5 11 20 0.55 0.00 -3 12 20 -1.96 0.00 4 12 20 -2.67 0.00 -2 13 20 2.89 0.00 3 13 20 2.94 0.00 1 14 20 -1.68 0.00 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 150618) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.500 0.500 414 161 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 5 -4 1 10.154 1 0 1 2.052 3 0 1 4.774 3 1 1 4.771 5 1 1 7.762 -4 2 1 6.781 -3 3 1 6.152 -2 4 1 6.197 -2 6 1 8.759 2 -1 2 4.764 4 1 2 6.539 -4 2 2 7.008 5 2 2 8.118 -5 4 2 9.482 -4 4 2 8.225 -3 4 2 7.088 -2 4 2 6.135 -1 4 2 5.460 -4 6 2 10.147 4 6 2 9.774 -2 7 2 9.801 -3 1 3 6.154 3 3 3 6.294 4 4 3 8.014 -4 6 3 10.148 -3 6 3 9.225 -2 6 3 8.488 -1 6 3 7.988 -5 3 4 9.680 -3 5 4 8.546 -3 6 4 9.437 -2 7 4 9.795 2 1 5 7.168 -3 3 5 8.185 -2 4 5 7.727 -2 5 5 8.344 3 3 6 8.773 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL 08mz387_0m in P-1 CELL 13.2890 15.8200 15.9900 63.99 87.08 87.55 SPGR P-1 # Solvent Accessible Volume = 413 # Electrons Found in S.A.V. = 161 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.409 0.832 0.374 ! 9.22 eA-3 C102 0.239 0.873 0.478 ! 8.11 eA-3 Q103 0.689 0.301 0.475 ! 7.09 eA-3 C104 0.560 0.187 0.458 ! 7.04 eA-3 Q105 0.224 0.875 0.226 ! 6.27 eA-3 Q106 0.151 0.706 0.019 ! 5.06 eA-3 Q107 0.047 0.910 0.178 ! 5.05 eA-3 Q108 0.435 0.499 0.405 ! 4.92 eA-3 Q109 0.094 0.889 0.238 ! 4.81 eA-3 Q110 0.129 0.860 0.202 ! 4.08 eA-3 C111 0.281 0.822 0.435 ! 3.48 eA-3 Q112 0.217 0.969 0.140 ! 3.45 eA-3 Q113 0.143 0.940 0.174 ! 3.24 eA-3 C114 0.014 0.580 0.490 ! 3.20 eA-3 Q115 0.924 0.257 0.021 ! 3.07 eA-3 Q116 0.178 0.908 0.150 ! 2.82 eA-3 C117 0.345 0.771 0.494 ! 2.80 eA-3 Q118 0.299 0.516 0.019 ! 2.77 eA-3 C119 0.983 0.399 0.491 ! 2.73 eA-3 Q120 0.072 0.813 0.252 ! 2.71 eA-3 Q121 0.359 0.512 0.390 ! 2.69 eA-3 C122 0.983 0.393 0.425 ! 2.40 eA-3 Q123 0.358 0.600 0.019 ! 2.37 eA-3 Q124 0.141 0.396 0.356 ! 2.36 eA-3 C125 0.994 0.434 0.419 ! 2.32 eA-3 Q126 0.600 0.309 0.498 ! 2.18 eA-3 Q127 0.594 0.250 0.220 ! 2.16 eA-3 Q128 0.541 0.251 0.504 ! 2.14 eA-3 Q129 0.219 0.971 0.186 ! 2.14 eA-3 Q130 0.270 0.340 0.412 ! 2.12 eA-3 Q131 0.311 0.315 0.378 ! 2.09 eA-3 C132 0.913 0.407 0.470 ! 2.06 eA-3 Q133 0.877 0.499 0.402 ! 2.06 eA-3 Q134 0.278 0.328 0.066 ! 2.01 eA-3 Q135 0.650 0.217 0.219 ! 1.99 eA-3 Q136 0.501 0.378 0.390 ! 1.98 eA-3 Q137 0.357 0.330 0.429 ! 1.96 eA-3 C138 0.659 0.161 0.455 ! 1.94 eA-3 Q139 0.346 0.097 0.310 ! 1.94 eA-3 C140 0.984 0.534 0.476 ! 1.94 eA-3 Q141 0.158 0.935 0.246 ! 1.93 eA-3 Q142 0.135 0.910 0.094 ! 1.93 eA-3 C143 0.055 0.512 0.485 ! 1.92 eA-3 Q144 0.056 0.966 0.180 ! 1.92 eA-3 Q145 0.379 0.498 0.049 ! 1.92 eA-3 C146 0.971 0.478 0.438 ! 1.90 eA-3 Q147 0.053 0.834 0.203 ! 1.89 eA-3 Q148 0.403 0.307 0.382 ! 1.85 eA-3 C149 0.987 0.390 0.377 ! 1.84 eA-3 C150 0.933 0.371 0.445 ! 1.82 eA-3 Q151 0.372 0.327 0.394 ! 1.80 eA-3 Q152 0.967 0.684 0.379 ! 1.80 eA-3 Q153 0.373 0.294 0.274 ! 1.80 eA-3 Q154 0.987 0.468 0.233 ! 1.79 eA-3 Q155 0.984 0.609 0.403 ! 1.78 eA-3 Q156 0.717 0.286 0.020 ! 1.78 eA-3 Q157 0.048 0.079 0.487 ! 1.77 eA-3 Q158 0.374 0.104 0.250 ! 1.76 eA-3 Q159 0.308 0.310 0.436 ! 1.76 eA-3 Q160 0.890 0.494 0.354 ! 1.75 eA-3 Q161 0.309 0.480 0.329 ! 1.74 eA-3 Q162 0.936 0.548 0.324 ! 1.72 eA-3 Q163 0.839 0.318 0.458 ! 1.72 eA-3 C164 0.861 0.316 0.505 ! 1.71 eA-3 Q165 0.924 0.666 0.050 ! 1.70 eA-3 Q166 0.280 0.128 0.271 ! 1.70 eA-3 Q167 0.601 0.486 0.169 ! 1.70 eA-3 Q168 0.502 0.879 0.425 ! 1.70 eA-3 Q169 0.047 0.949 0.089 ! 1.69 eA-3 Q170 0.955 0.833 0.131 ! 1.69 eA-3 Q171 0.596 0.698 0.233 ! 1.69 eA-3 Q172 0.361 0.328 0.068 ! 1.69 eA-3 Q173 0.450 0.142 0.208 ! 1.69 eA-3 Q174 0.715 0.470 0.220 ! 1.69 eA-3 Q175 0.532 0.263 0.372 ! 1.68 eA-3 Q176 0.358 0.059 0.042 ! 1.68 eA-3 Q177 0.889 0.554 0.391 ! 1.67 eA-3 Q178 0.251 0.453 0.013 ! 1.66 eA-3 Q179 0.215 0.688 0.479 ! 1.66 eA-3 Q180 0.250 0.375 0.097 ! 1.65 eA-3 Q181 0.434 0.961 0.200 ! 1.65 eA-3 Q182 0.220 0.515 0.336 ! 1.64 eA-3 Q183 0.406 0.690 0.271 ! 1.64 eA-3 Q184 0.841 0.669 0.467 ! 1.63 eA-3 Q185 0.746 0.456 0.196 ! 1.63 eA-3 Q186 0.423 0.153 0.138 ! 1.63 eA-3 Q187 0.904 0.883 0.403 ! 1.62 eA-3 C188 0.972 0.471 0.356 ! 1.62 eA-3 Q189 0.242 0.912 0.263 ! 1.61 eA-3 Q190 0.327 0.673 0.218 ! 1.61 eA-3 C191 0.955 0.489 0.386 ! 1.60 eA-3 Q192 0.387 0.056 0.107 ! 1.60 eA-3 Q193 0.082 0.341-0.003 ! 1.60 eA-3 Q194 0.299 0.609 0.280 ! 1.60 eA-3 Q195 0.875 0.664 0.345 ! 1.60 eA-3 Q196 0.969 0.899 0.112 ! 1.59 eA-3 Q197 0.546 0.348 0.244 ! 1.59 eA-3 Q198 0.410 0.299 0.323 ! 1.59 eA-3 Q199 0.224 0.938 0.316 ! 1.59 eA-3 ) ; _shelx_fab_checksum 30921 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 C1 C 0.327(2) 0.0760(18) 1.0913(15) 0.049(6) Uani 1 1 d . U . . . C2 C 0.3274(19) -0.0203(17) 1.1609(15) 0.047(5) Uani 1 1 d . U . . . H2 H 0.390160 -0.034566 1.196608 0.056 Uiso 1 1 calc R U . . . C3 C 0.327(2) -0.0743(18) 1.1024(15) 0.051(6) Uani 1 1 d . U . . . H3 H 0.390402 -0.110723 1.109118 0.061 Uiso 1 1 calc R U . . . C4 C 0.3234(19) 0.0038(17) 1.0091(15) 0.047(5) Uani 1 1 d . U . . . C5 C 0.316(2) -0.0183(19) 0.9303(16) 0.054(6) Uani 1 1 d . U . . . C6 C 0.314(2) 0.0442(19) 0.8438(17) 0.055(6) Uani 1 1 d . U . . . C7 C 0.313(2) 0.023(2) 0.765(2) 0.071(8) Uani 1 1 d . U . . . H7 H 0.305455 -0.036901 0.767545 0.085 Uiso 1 1 calc R U . . . C8 C 0.326(2) 0.105(2) 0.6858(19) 0.065(7) Uani 1 1 d . U . . . H8 H 0.336861 0.110101 0.624704 0.078 Uiso 1 1 calc R U . . . C9 C 0.3209(19) 0.1820(18) 0.7079(15) 0.050(6) Uani 1 1 d . U . . . C10 C 0.324(2) 0.275(2) 0.6553(17) 0.060(7) Uani 1 1 d . U . . . C11 C 0.3230(18) 0.3421(19) 0.6870(18) 0.064(5) Uani 1 1 d D U . . . C13 C 0.3190(18) 0.418(2) 0.7666(19) 0.069(5) Uani 1 1 d D U . . . C14 C 0.3227(19) 0.4429(16) 0.8384(16) 0.047(5) Uani 1 1 d . U . . . C15 C 0.326(2) 0.3802(19) 0.9288(18) 0.055(6) Uani 1 1 d . U . . . C16 C 0.327(2) 0.405(2) 1.0042(19) 0.064(7) Uani 1 1 d . U . . . H16 H 0.328175 0.466052 1.000080 0.077 Uiso 1 1 calc R U . . . C17 C 0.325(2) 0.3219(19) 1.0837(19) 0.061(7) Uani 1 1 d . U . . . H17 H 0.322381 0.315273 1.145749 0.074 Uiso 1 1 calc R U . . . C18 C 0.329(2) 0.246(2) 1.057(2) 0.069(7) Uani 1 1 d . U . . . C19 C 0.330(2) 0.152(2) 1.1149(18) 0.061(7) Uani 1 1 d . U . . . C20 C 0.3015(13) -0.1177(9) 0.9530(12) 0.053(6) Uani 1 1 d G U . . . C21 C 0.2070(11) -0.1482(11) 0.9459(12) 0.052(6) Uani 1 1 d G U . . . C22 C 0.1939(11) -0.2399(13) 0.9602(13) 0.066(7) Uani 1 1 d G U . . . C23 C 0.2752(15) -0.3012(9) 0.9817(14) 0.079(9) Uani 1 1 d G U . . . C24 C 0.3697(13) -0.2707(11) 0.9888(14) 0.067(7) Uani 1 1 d G U . . . C25 C 0.3829(10) -0.1789(12) 0.9745(12) 0.061(7) Uani 1 1 d G U . . . F1 F 0.4401(17) -0.3340(13) 1.0107(16) 0.104(7) Uani 1 1 d . . . . . F2 F 0.4699(13) -0.1567(11) 0.9841(11) 0.069(4) Uani 1 1 d . . . . . F3 F 0.1304(15) -0.0883(16) 0.9243(15) 0.097(6) Uani 1 1 d . U . . . F4 F 0.1012(16) -0.2668(15) 0.9584(16) 0.096(6) Uani 1 1 d . U . . . F5 F 0.2586(17) -0.3871(13) 0.9985(15) 0.097(6) Uani 1 1 d . U . . . C26 C 0.3258(17) 0.3053(16) 0.5544(10) 0.067(7) Uani 1 1 d G U . . . C27 C 0.2444(15) 0.2850(16) 0.5156(13) 0.084(9) Uani 1 1 d G U . . . C28 C 0.2468(15) 0.3092(16) 0.4208(13) 0.078(8) Uani 1 1 d G U . . . C29 C 0.3305(18) 0.3537(16) 0.3648(10) 0.075(8) Uani 1 1 d G U . . . C30 C 0.4119(15) 0.3740(17) 0.4036(14) 0.087(9) Uani 1 1 d G U . . . C31 C 0.4096(15) 0.3498(17) 0.4984(14) 0.091(10) Uani 1 1 d G U . . . F6 F 0.4844(14) 0.5473(11) 0.8486(12) 0.073(5) Uani 1 1 d . . . . . F7 F 0.4777(15) 0.7289(12) 0.7970(12) 0.081(5) Uani 1 1 d . . . . . F8 F 0.3042(18) 0.8254(12) 0.7356(14) 0.096(6) Uani 1 1 d . U . . . F9 F 0.326(3) 0.063(2) 1.4906(13) 0.151(12) Uani 1 1 d . . . . . F10 F 0.1609(19) 0.1141(18) 1.3992(17) 0.119(8) Uani 1 1 d . . . . . C32 C 0.3178(14) 0.5449(9) 0.8140(12) 0.050(6) Uani 1 1 d G U . . . C33 C 0.2293(12) 0.5944(12) 0.7815(12) 0.058(6) Uani 1 1 d G U . . . C34 C 0.2252(13) 0.6901(12) 0.7549(14) 0.073(8) Uani 1 1 d G U . . . C35 C 0.3096(16) 0.7364(9) 0.7606(14) 0.071(8) Uani 1 1 d G U . . . C36 C 0.3981(13) 0.6870(13) 0.7930(14) 0.075(8) Uani 1 1 d G U . . . C37 C 0.4022(12) 0.5913(13) 0.8197(13) 0.065(7) Uani 1 1 d G U . . . F11 F 0.1633(18) 0.250(2) 0.5613(14) 0.125(9) Uani 1 1 d . . . . . F12 F 0.335(2) 0.3744(17) 0.2764(11) 0.135(10) Uani 1 1 d . . . . . F13 F 0.172(3) 0.288(2) 0.3862(17) 0.151(11) Uani 1 1 d . . . . . F14 F 0.485(2) 0.4255(17) 0.3510(15) 0.134(10) Uani 1 1 d . . . . . F15 F 0.4773(16) 0.3779(16) 0.5300(14) 0.099(6) Uani 1 1 d . . . . . C38 C 0.3310(15) 0.1295(15) 1.2133(9) 0.068(7) Uani 1 1 d G U . . . C39 C 0.4188(12) 0.1000(15) 1.2619(12) 0.062(7) Uani 1 1 d G U . . . C40 C 0.4172(13) 0.0745(16) 1.3570(12) 0.071(8) Uani 1 1 d G U . . . C41 C 0.3278(17) 0.0784(17) 1.4035(9) 0.083(9) Uani 1 1 d G U . . . C42 C 0.2400(13) 0.1079(18) 1.3549(13) 0.084(9) Uani 1 1 d G U . . . C43 C 0.2416(12) 0.1334(17) 1.2598(13) 0.075(8) Uani 1 1 d G U . . . F16 F 0.1516(15) 0.5527(13) 0.7775(11) 0.079(5) Uani 1 1 d . . . . . F17 F 0.1385(17) 0.7353(12) 0.7228(13) 0.091(6) Uani 1 1 d . . . . . F18 F 0.4983(14) 0.0889(12) 1.2208(9) 0.072(5) Uani 1 1 d . . . . . F19 F 0.4979(19) 0.0469(17) 1.4004(13) 0.111(7) Uani 1 1 d . . . . . F20 F 0.1591(16) 0.1586(16) 1.2190(12) 0.094(6) Uani 1 1 d . . . . . N5 N 0.0315(15) -0.0656(13) 1.2794(11) 0.057(5) Uani 1 1 d G U . . . C44 C -0.0096(19) 0.0240(13) 1.2392(11) 0.102(12) Uani 1 1 d G U . . . H44 H 0.001290 0.063137 1.174401 0.122 Uiso 1 1 calc R U . . . C45 C -0.067(2) 0.0564(14) 1.2940(17) 0.101(11) Uani 1 1 d G U . . . H45 H -0.094595 0.117688 1.266583 0.121 Uiso 1 1 calc R U . . . C46 C -0.082(2) -0.0008(19) 1.3889(16) 0.100(11) Uani 1 1 d G U . . . H46 H -0.121305 0.021308 1.426313 0.120 Uiso 1 1 calc R U . . . C47 C -0.041(2) -0.0905(18) 1.4290(11) 0.122(15) Uani 1 1 d G U . . . H47 H -0.052130 -0.129624 1.493862 0.146 Uiso 1 1 calc R U . . . C48 C 0.0157(19) -0.1229(12) 1.3743(12) 0.096(11) Uani 1 1 d G U . . . H48 H 0.043756 -0.184176 1.401682 0.116 Uiso 1 1 calc R U . . . Os1 Os 0.13833(10) -0.10453(8) 1.19654(7) 0.0613(5) Uani 1 1 d . . . . . N6 N 0.0296(12) -0.1863(11) 1.1691(11) 0.052(5) Uani 1 1 d G U . . . C49 C 0.0269(15) -0.2831(11) 1.2206(11) 0.091(10) Uani 1 1 d G U . . . H49 H 0.066627 -0.313147 1.273721 0.109 Uiso 1 1 calc R U . . . C50 C -0.0340(17) -0.3361(9) 1.1944(13) 0.083(9) Uani 1 1 d G U . . . H50 H -0.035885 -0.402343 1.229563 0.100 Uiso 1 1 calc R U . . . C51 C -0.0922(15) -0.2922(13) 1.1166(14) 0.071(8) Uani 1 1 d G U . . . H51 H -0.133786 -0.328449 1.098694 0.085 Uiso 1 1 calc R U . . . C52 C -0.0894(15) -0.1954(13) 1.0651(12) 0.076(8) Uani 1 1 d G U . . . H52 H -0.129175 -0.165358 1.011981 0.091 Uiso 1 1 calc R U . . . C53 C -0.0285(15) -0.1424(9) 1.0913(11) 0.077(8) Uani 1 1 d G U . . . H53 H -0.026663 -0.076160 1.056137 0.092 Uiso 1 1 calc R U . . . C55 C 0.894(4) 0.591(4) 0.838(3) 0.122(15) Uani 1 1 d . U . . . H55A H 0.890328 0.647953 0.779361 0.147 Uiso 1 1 calc R U . . . H55B H 0.929836 0.541960 0.827826 0.147 Uiso 1 1 calc R U . . . H55C H 0.826016 0.569653 0.863743 0.147 Uiso 1 1 calc R U . . . C56 C 0.945(3) 0.610(3) 0.902(3) 0.095(11) Uani 1 1 d . U . . . H56A H 0.909126 0.661896 0.908969 0.114 Uiso 1 1 calc R U . . . H56B H 1.012374 0.634356 0.873250 0.114 Uiso 1 1 calc R U . . . C57 C 0.960(3) 0.535(3) 0.996(3) 0.108(12) Uani 1 1 d . U . . . H57A H 0.895840 0.501381 1.020000 0.129 Uiso 1 1 calc R U . . . H57B H 0.976273 0.564105 1.036852 0.129 Uiso 1 1 calc R U . . . N1 N 0.3231(17) 0.0829(15) 1.0036(13) 0.055(5) Uani 1 1 d . U . . . N2 N 0.3167(16) 0.1396(15) 0.8053(13) 0.055(5) Uani 1 1 d . U . . . H2A H 0.316030 0.171223 0.838507 0.066 Uiso 1 1 calc R U . . . N3 N 0.3239(18) 0.3317(16) 0.7720(15) 0.061(6) Uani 1 1 d . U . . . N4 N 0.3264(17) 0.2848(16) 0.9641(14) 0.060(6) Uani 1 1 d . U . . . H4 H 0.325139 0.253459 0.930746 0.072 Uiso 1 1 calc R U . . . O3 O 0.2421(13) -0.0381(12) 1.2220(11) 0.053(4) Uani 1 1 d . U . . . O4 O 0.2432(14) -0.1342(13) 1.1261(11) 0.056(4) Uani 1 1 d . U . . . O5 O 0.0887(17) -0.0078(14) 1.1052(14) 0.076(6) Uani 1 1 d . U . . . O6 O 0.1537(14) -0.2072(12) 1.3001(10) 0.057(4) Uani 1 1 d . U . . . O1 O 0.317(2) 0.575(2) 0.629(2) 0.074(8) Uani 0.53(3) 1 d D U P A 1 C12 C 0.3190(13) 0.482(5) 0.671(5) 0.069(5) Uani 0.53(3) 1 d D U P A 1 O2 O 0.3216(18) 0.433(3) 0.619(3) 0.068(5) Uani 0.53(3) 1 d D U P A 1 O1B O 0.301(3) 0.488(3) 0.542(3) 0.076(8) Uani 0.47(3) 1 d D U P A 2 C12B C 0.3105(16) 0.439(5) 0.632(5) 0.068(5) Uani 0.47(3) 1 d D U P A 2 O2B O 0.308(2) 0.488(4) 0.684(4) 0.068(5) Uani 0.47(3) 1 d D U P A 2 C54 C 0.313(4) 0.658(3) 0.278(4) 0.082(6) Uani 0.53(3) 1 d D U P A 1 H54 H 0.276745 0.718263 0.260513 0.098 Uiso 0.53(3) 1 calc R U P A 1 Cl1 Cl 0.4362(18) 0.6811(19) 0.2377(16) 0.080(5) Uani 0.53(3) 1 d D U P A 1 Cl2 Cl 0.312(2) 0.595(2) 0.3974(17) 0.091(5) Uani 0.53(3) 1 d D U P A 1 Cl3 Cl 0.2529(18) 0.5944(17) 0.2347(17) 0.089(5) Uani 0.53(3) 1 d D U P A 1 C54B C 0.313(4) 0.655(4) 0.242(4) 0.082(6) Uani 0.47(3) 1 d D U P A 2 H54B H 0.276452 0.715793 0.220321 0.098 Uiso 0.47(3) 1 calc R U P A 2 Cl1B Cl 0.437(2) 0.677(2) 0.2043(19) 0.079(6) Uani 0.47(3) 1 d D U P A 2 Cl2B Cl 0.307(3) 0.600(3) 0.3624(19) 0.091(6) Uani 0.47(3) 1 d D U P A 2 Cl3B Cl 0.259(2) 0.588(2) 0.2000(18) 0.086(6) Uani 0.47(3) 1 d D U 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 C1 0.053(10) 0.050(9) 0.046(8) -0.023(7) -0.002(7) -0.001(8) C2 0.043(9) 0.045(9) 0.047(8) -0.016(7) 0.012(7) -0.004(7) C3 0.055(10) 0.055(10) 0.047(8) -0.026(7) 0.004(7) -0.009(8) C4 0.046(9) 0.045(9) 0.046(8) -0.015(7) -0.004(7) -0.002(8) C5 0.058(10) 0.055(10) 0.051(9) -0.026(7) -0.001(7) -0.002(8) C6 0.064(10) 0.054(10) 0.052(9) -0.029(7) 0.000(7) -0.008(8) C7 0.078(12) 0.068(11) 0.071(10) -0.035(8) 0.000(8) -0.002(9) C8 0.066(11) 0.069(11) 0.060(10) -0.029(8) 0.006(8) -0.008(8) C9 0.055(10) 0.054(10) 0.041(8) -0.019(7) -0.006(7) -0.010(8) C10 0.063(11) 0.058(10) 0.056(9) -0.024(8) 0.000(8) 0.003(8) C11 0.070(7) 0.064(7) 0.062(7) -0.032(5) -0.002(6) -0.002(6) C13 0.069(7) 0.064(7) 0.069(7) -0.026(6) 0.003(6) 0.001(6) C14 0.050(10) 0.039(9) 0.057(9) -0.026(7) -0.004(7) -0.003(7) C15 0.057(10) 0.057(10) 0.061(9) -0.035(8) -0.003(8) -0.003(8) C16 0.063(11) 0.065(11) 0.065(10) -0.029(8) 0.008(8) 0.001(8) C17 0.070(11) 0.054(10) 0.068(10) -0.033(8) 0.003(8) -0.006(8) C18 0.075(12) 0.069(11) 0.066(10) -0.034(8) -0.001(8) -0.001(9) C19 0.067(11) 0.060(10) 0.060(9) -0.032(8) 0.002(8) 0.004(8) C20 0.055(10) 0.057(10) 0.052(9) -0.031(7) 0.006(7) 0.004(8) C21 0.052(10) 0.052(9) 0.050(9) -0.020(7) -0.008(7) 0.007(8) C22 0.069(11) 0.069(11) 0.060(10) -0.029(8) -0.001(8) 0.000(9) C23 0.083(13) 0.079(12) 0.077(11) -0.038(9) 0.010(9) -0.006(9) C24 0.073(11) 0.061(11) 0.071(10) -0.033(8) 0.004(8) 0.006(9) C25 0.066(11) 0.067(11) 0.057(9) -0.034(8) 0.004(8) -0.003(8) F1 0.114(17) 0.056(11) 0.127(16) -0.033(11) 0.039(12) 0.005(11) F2 0.070(11) 0.056(9) 0.083(10) -0.032(8) -0.003(8) 0.002(8) F3 0.074(11) 0.116(14) 0.111(12) -0.058(11) -0.019(9) 0.004(10) F4 0.090(12) 0.089(12) 0.134(13) -0.070(10) -0.001(10) -0.031(9) F5 0.127(14) 0.060(9) 0.120(12) -0.056(9) 0.030(10) -0.027(9) C26 0.072(11) 0.074(11) 0.055(9) -0.029(8) -0.007(8) -0.005(9) C27 0.090(13) 0.085(13) 0.081(12) -0.039(9) -0.005(9) -0.002(9) C28 0.090(13) 0.082(12) 0.068(11) -0.038(9) -0.008(9) -0.001(9) C29 0.082(12) 0.072(12) 0.071(11) -0.031(9) -0.006(9) -0.007(9) C30 0.096(13) 0.087(13) 0.082(12) -0.043(9) 0.001(9) 0.002(9) C31 0.092(14) 0.093(13) 0.086(13) -0.039(9) -0.004(9) 0.004(9) F6 0.081(12) 0.047(9) 0.085(11) -0.021(8) -0.013(9) -0.003(8) F7 0.087(13) 0.057(10) 0.088(11) -0.022(9) -0.002(9) -0.019(9) F8 0.132(14) 0.048(9) 0.099(11) -0.026(8) 0.012(10) -0.015(9) F9 0.24(3) 0.16(2) 0.049(10) -0.047(13) 0.019(14) -0.07(2) F10 0.13(2) 0.120(18) 0.119(17) -0.069(15) 0.050(14) -0.010(15) C32 0.051(10) 0.051(9) 0.046(8) -0.019(7) 0.004(7) -0.005(8) C33 0.068(11) 0.057(10) 0.048(9) -0.022(8) -0.002(8) -0.012(8) C34 0.071(12) 0.071(11) 0.071(11) -0.027(8) -0.002(8) 0.004(9) C35 0.080(12) 0.067(11) 0.071(10) -0.037(8) 0.002(8) -0.002(9) C36 0.076(12) 0.078(12) 0.073(11) -0.035(9) -0.004(8) -0.001(9) C37 0.065(11) 0.065(11) 0.062(10) -0.025(8) -0.002(8) 0.000(9) F11 0.109(18) 0.19(3) 0.072(12) -0.052(14) -0.026(11) -0.052(17) F12 0.26(3) 0.103(16) 0.038(9) -0.031(10) 0.009(12) 0.004(18) F13 0.19(3) 0.18(3) 0.087(15) -0.064(18) -0.030(16) -0.02(2) F14 0.21(3) 0.102(17) 0.078(13) -0.036(12) 0.059(15) -0.017(18) F15 0.096(15) 0.095(15) 0.088(13) -0.023(11) 0.003(10) -0.023(12) C38 0.079(12) 0.064(11) 0.065(10) -0.031(8) -0.009(8) -0.007(9) C39 0.066(11) 0.057(10) 0.062(10) -0.025(8) -0.004(8) -0.004(8) C40 0.071(12) 0.070(11) 0.069(11) -0.027(8) -0.008(9) -0.004(9) C41 0.094(13) 0.085(12) 0.076(11) -0.039(9) -0.007(9) -0.005(9) C42 0.089(13) 0.087(13) 0.076(12) -0.038(9) 0.007(9) -0.002(9) C43 0.084(12) 0.074(12) 0.073(11) -0.038(9) 0.002(9) 0.002(9) F16 0.098(14) 0.070(11) 0.072(10) -0.035(9) -0.013(9) 0.014(10) F17 0.127(17) 0.053(10) 0.089(12) -0.029(9) -0.004(11) 0.014(11) F18 0.095(13) 0.072(10) 0.038(7) -0.015(7) -0.007(7) -0.005(9) F19 0.14(2) 0.108(17) 0.071(12) -0.026(11) -0.036(12) 0.004(15) F20 0.098(15) 0.111(16) 0.074(11) -0.045(11) 0.018(10) 0.005(12) N5 0.070(10) 0.062(9) 0.047(8) -0.032(7) 0.007(7) -0.006(8) C44 0.100(15) 0.099(14) 0.107(14) -0.048(10) 0.000(9) 0.004(9) C45 0.104(15) 0.102(14) 0.102(14) -0.050(10) -0.003(9) 0.006(9) C46 0.098(15) 0.100(14) 0.104(14) -0.047(10) 0.001(9) 0.001(9) C47 0.123(17) 0.119(17) 0.123(17) -0.056(11) 0.008(10) 0.003(10) C48 0.097(14) 0.091(14) 0.102(13) -0.046(10) 0.009(9) 0.005(9) Os1 0.0795(9) 0.0493(6) 0.0539(6) -0.0223(4) 0.0047(5) -0.0063(5) N6 0.047(9) 0.049(8) 0.054(8) -0.017(7) 0.007(7) -0.013(7) C49 0.100(14) 0.089(13) 0.092(13) -0.046(9) -0.008(9) -0.005(9) C50 0.086(13) 0.081(12) 0.079(12) -0.033(9) -0.002(9) 0.001(9) C51 0.077(12) 0.072(11) 0.067(10) -0.033(8) -0.015(8) -0.011(9) C52 0.071(12) 0.075(12) 0.079(11) -0.031(9) -0.009(9) -0.006(9) C53 0.076(12) 0.076(12) 0.077(11) -0.032(9) -0.010(9) 0.007(9) C55 0.12(2) 0.13(2) 0.12(2) -0.059(17) -0.013(16) -0.012(17) C56 0.102(14) 0.092(14) 0.093(13) -0.041(10) -0.005(9) -0.002(9) C57 0.112(15) 0.106(15) 0.104(15) -0.045(10) -0.001(9) -0.002(9) N1 0.061(9) 0.053(9) 0.053(8) -0.027(7) 0.007(7) 0.006(7) N2 0.060(9) 0.053(9) 0.050(8) -0.023(7) 0.005(7) -0.003(7) N3 0.068(10) 0.061(9) 0.059(8) -0.031(7) 0.000(7) 0.000(8) N4 0.064(10) 0.062(9) 0.053(8) -0.025(7) -0.001(7) -0.004(8) O3 0.055(8) 0.047(7) 0.053(7) -0.019(6) 0.014(6) -0.013(6) O4 0.063(8) 0.059(8) 0.051(7) -0.028(6) 0.002(6) -0.008(7) O5 0.084(12) 0.054(10) 0.074(11) -0.013(8) -0.006(9) -0.011(10) O6 0.071(11) 0.050(9) 0.041(8) -0.013(7) 0.002(7) -0.010(8) O1 0.076(12) 0.071(12) 0.066(11) -0.024(9) 0.000(10) 0.003(11) C12 0.073(7) 0.065(6) 0.068(6) -0.029(5) -0.001(5) -0.001(5) O2 0.074(6) 0.064(6) 0.067(6) -0.030(5) -0.001(5) -0.001(5) O1B 0.084(13) 0.068(12) 0.073(12) -0.029(10) -0.003(11) 0.005(11) C12B 0.073(7) 0.065(6) 0.067(6) -0.030(5) -0.002(5) -0.001(5) O2B 0.073(6) 0.065(6) 0.068(6) -0.031(5) -0.002(5) -0.001(5) C54 0.086(7) 0.083(7) 0.076(8) -0.036(6) -0.002(7) 0.002(6) Cl1 0.077(8) 0.084(8) 0.074(10) -0.031(9) -0.004(9) 0.003(7) Cl2 0.114(11) 0.085(9) 0.075(11) -0.036(11) -0.004(11) -0.001(8) Cl3 0.101(9) 0.092(9) 0.080(11) -0.043(9) 0.006(9) -0.001(8) C54B 0.085(7) 0.082(7) 0.078(8) -0.036(6) -0.002(7) 0.003(6) Cl1B 0.076(9) 0.080(8) 0.076(11) -0.031(9) 0.007(10) 0.008(7) Cl2B 0.103(10) 0.087(9) 0.079(12) -0.033(11) -0.004(11) 0.002(8) Cl3B 0.103(11) 0.091(10) 0.071(11) -0.042(9) 0.003(10) -0.002(9) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 C1 C19 126(2) . . N1 C1 C2 112(2) . . C19 C1 C2 122(2) . . O3 C2 C1 110.0(19) . . O3 C2 C3 113(2) . . C1 C2 C3 102.8(19) . . O3 C2 H2 110.3 . . C1 C2 H2 110.3 . . C3 C2 H2 110.3 . . O4 C3 C4 113(2) . . O4 C3 C2 111.9(19) . . C4 C3 C2 100(2) . . O4 C3 H3 110.4 . . C4 C3 H3 110.4 . . C2 C3 H3 110.4 . . N1 C4 C3 117(2) . . N1 C4 C5 125(2) . . C3 C4 C5 118(2) . . C6 C5 C4 124(2) . . C6 C5 C20 119(2) . . C4 C5 C20 117(2) . . C5 C6 N2 131(2) . . C5 C6 C7 125(3) . . N2 C6 C7 104(2) . . C8 C7 C6 108(3) . . C8 C7 H7 126.0 . . C6 C7 H7 126.0 . . C7 C8 C9 110(2) . . C7 C8 H8 125.0 . . C9 C8 H8 125.0 . . C10 C9 N2 123(2) . . C10 C9 C8 133(2) . . N2 C9 C8 104(2) . . C9 C10 C11 126(2) . . C9 C10 C26 115(2) . . C11 C10 C26 119(2) . . N3 C11 C10 129(3) . . N3 C11 O2 115(3) . . C10 C11 O2 115(3) . . N3 C11 C12B 105(3) . . C10 C11 C12B 126(4) . . O2B C13 N3 117(3) . . O2B C13 C14 115(3) . . N3 C13 C14 128(2) . . N3 C13 C12 107(3) . . C14 C13 C12 125(4) . . O2B C13 C12B 42(2) . . N3 C13 C12B 75(2) . . C14 C13 C12B 157(3) . . C15 C14 C13 124(2) . . C15 C14 C32 119(2) . . C13 C14 C32 117(2) . . C14 C15 N4 127(2) . . C14 C15 C16 124(3) . . N4 C15 C16 109(2) . . C17 C16 C15 106(3) . . C17 C16 H16 127.1 . . C15 C16 H16 127.1 . . C16 C17 C18 108(2) . . C16 C17 H17 125.8 . . C18 C17 H17 125.8 . . N4 C18 C19 125(3) . . N4 C18 C17 107(3) . . C19 C18 C17 128(3) . . C18 C19 C1 129(2) . . C18 C19 C38 113(2) . . C1 C19 C38 118(2) . . C21 C20 C25 120.0 . . C21 C20 C5 119.1(15) . . C25 C20 C5 120.7(15) . . F3 C21 C22 120.9(16) . . F3 C21 C20 119.1(16) . . C22 C21 C20 120.0 . . F4 C22 C21 117.4(16) . . F4 C22 C23 122.5(16) . . C21 C22 C23 120.0 . . F5 C23 C24 122.1(17) . . F5 C23 C22 117.8(17) . . C24 C23 C22 120.0 . . F1 C24 C25 125.1(17) . . F1 C24 C23 114.9(17) . . C25 C24 C23 120.0 . . F2 C25 C24 116.6(14) . . F2 C25 C20 123.4(14) . . C24 C25 C20 120.0 . . C27 C26 C31 120.0 . . C27 C26 C10 119.4(19) . . C31 C26 C10 120.6(18) . . F11 C27 C26 123.4(17) . . F11 C27 C28 116.5(17) . . C26 C27 C28 120.0 . . F13 C28 C29 121(2) . . F13 C28 C27 119(2) . . C29 C28 C27 120.0 . . F12 C29 C30 119(2) . . F12 C29 C28 121(2) . . C30 C29 C28 120.0 . . F14 C30 C29 121(2) . . F14 C30 C31 119(2) . . C29 C30 C31 120.0 . . F15 C31 C30 119.2(18) . . F15 C31 C26 120.3(18) . . C30 C31 C26 120.0 . . C33 C32 C37 120.0 . . C33 C32 C14 119.5(15) . . C37 C32 C14 120.4(15) . . F16 C33 C32 120.6(15) . . F16 C33 C34 119.4(15) . . C32 C33 C34 120.0 . . F17 C34 C35 122.1(16) . . F17 C34 C33 117.9(16) . . C35 C34 C33 120.0 . . F8 C35 C34 119.1(18) . . F8 C35 C36 120.9(18) . . C34 C35 C36 120.0 . . F7 C36 C37 119.0(16) . . F7 C36 C35 121.0(16) . . C37 C36 C35 120.0 . . F6 C37 C36 119.0(16) . . F6 C37 C32 121.0(16) . . C36 C37 C32 120.0 . . C39 C38 C43 120.0 . . C39 C38 C19 121.1(17) . . C43 C38 C19 118.9(17) . . F18 C39 C38 119.6(14) . . F18 C39 C40 120.1(14) . . C38 C39 C40 120.0 . . F19 C40 C39 119.1(17) . . F19 C40 C41 120.9(17) . . C39 C40 C41 120.0 . . F9 C41 C42 119(2) . . F9 C41 C40 121(2) . . C42 C41 C40 120.0 . . F10 C42 C43 122.0(19) . . F10 C42 C41 117.9(19) . . C43 C42 C41 120.0 . . F20 C43 C42 117.4(16) . . F20 C43 C38 122.6(16) . . C42 C43 C38 120.0 . . C44 N5 C48 120.0 . . C44 N5 Os1 118.4(10) . . C48 N5 Os1 120.9(10) . . C45 C44 N5 120.0 . . C45 C44 H44 120.0 . . N5 C44 H44 120.0 . . C46 C45 C44 120.0 . . C46 C45 H45 120.0 . . C44 C45 H45 120.0 . . C47 C46 C45 120.0 . . C47 C46 H46 120.0 . . C45 C46 H46 120.0 . . C46 C47 C48 120.0 . . C46 C47 H47 120.0 . . C48 C47 H47 120.0 . . C47 C48 N5 120.0 . . C47 C48 H48 120.0 . . N5 C48 H48 120.0 . . O5 Os1 O6 164.1(9) . . O5 Os1 O3 96.3(9) . . O6 Os1 O3 93.8(8) . . O5 Os1 O4 98.1(9) . . O6 Os1 O4 95.0(8) . . O3 Os1 O4 84.9(7) . . O5 Os1 N6 86.6(9) . . O6 Os1 N6 84.0(8) . . O3 Os1 N6 176.1(7) . . O4 Os1 N6 92.0(7) . . O5 Os1 N5 83.0(9) . . O6 Os1 N5 84.7(8) . . O3 Os1 N5 89.9(7) . . O4 Os1 N5 174.8(8) . . N6 Os1 N5 93.1(7) . . C49 N6 C53 120.0 . . C49 N6 Os1 120.6(9) . . C53 N6 Os1 118.9(9) . . N6 C49 C50 120.0 . . N6 C49 H49 120.0 . . C50 C49 H49 120.0 . . C51 C50 C49 120.0 . . C51 C50 H50 120.0 . . C49 C50 H50 120.0 . . C50 C51 C52 120.0 . . C50 C51 H51 120.0 . . C52 C51 H51 120.0 . . C53 C52 C51 120.0 . . C53 C52 H52 120.0 . . C51 C52 H52 120.0 . . C52 C53 N6 120.0 . . C52 C53 H53 120.0 . . N6 C53 H53 120.0 . . C56 C55 H55A 109.5 . . C56 C55 H55B 109.5 . . H55A C55 H55B 109.5 . . C56 C55 H55C 109.5 . . H55A C55 H55C 109.5 . . H55B C55 H55C 109.5 . . C55 C56 C57 119(4) . . C55 C56 H56A 107.5 . . C57 C56 H56A 107.5 . . C55 C56 H56B 107.5 . . C57 C56 H56B 107.5 . . H56A C56 H56B 107.0 . . C56 C57 C57 116(5) . 2_767 C56 C57 H57A 108.2 . . C57 C57 H57A 108.2 2_767 . C56 C57 H57B 108.2 . . C57 C57 H57B 108.2 2_767 . H57A C57 H57B 107.3 . . C4 N1 C1 109(2) . . C6 N2 C9 113(2) . . C6 N2 H2A 123.4 . . C9 N2 H2A 123.4 . . C11 N3 C13 106(2) . . C18 N4 C15 109(2) . . C18 N4 H4 125.3 . . C15 N4 H4 125.3 . . C2 O3 Os1 113.0(15) . . C3 O4 Os1 113.1(14) . . O1 C12 O2 120(7) . . O1 C12 C13 131(5) . . O2 C12 C13 109(6) . . C11 O2 C12 102(5) . . O1B C12B O2B 116(7) . . O1B C12B C11 131(5) . . O2B C12B C11 113(6) . . O1B C12B C13 156(5) . . O2B C12B C13 40(4) . . C11 C12B C13 73(3) . . C13 O2B C12B 99(6) . . Cl3 C54 Cl1 114(3) . . Cl3 C54 Cl2 108(3) . . Cl1 C54 Cl2 108(3) . . Cl3 C54 H54 108.9 . . Cl1 C54 H54 108.9 . . Cl2 C54 H54 108.9 . . Cl3B C54B Cl1B 111(3) . . Cl3B C54B Cl2B 111(3) . . Cl1B C54B Cl2B 109(3) . . Cl3B C54B H54B 108.7 . . Cl1B C54B H54B 108.7 . . Cl2B C54B H54B 108.7 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 N1 1.36(3) . C1 C19 1.42(4) . C1 C2 1.44(3) . C2 O3 1.41(3) . C2 C3 1.53(3) . C2 H2 1.0000 . C3 O4 1.41(3) . C3 C4 1.46(3) . C3 H3 1.0000 . C4 N1 1.22(3) . C4 C5 1.46(3) . C5 C6 1.30(3) . C5 C20 1.47(3) . C6 N2 1.36(3) . C6 C7 1.44(4) . C7 C8 1.36(4) . C7 H7 0.9500 . C8 C9 1.42(4) . C8 H8 0.9500 . C9 C10 1.34(4) . C9 N2 1.40(3) . C10 C11 1.37(4) . C10 C26 1.47(3) . C11 N3 1.30(3) . C11 O2 1.38(6) . C11 C12B 1.40(7) . C13 O2B 1.31(6) . C13 N3 1.34(4) . C13 C14 1.37(4) . C13 C12 1.41(7) . C13 C12B 2.04(7) . C14 C15 1.35(3) . C14 C32 1.49(3) . C15 N4 1.37(3) . C15 C16 1.43(4) . C16 C17 1.37(4) . C16 H16 0.9500 . C17 C18 1.44(4) . C17 H17 0.9500 . C18 N4 1.34(3) . C18 C19 1.37(4) . C19 C38 1.45(3) . C20 C21 1.3900 . C20 C25 1.3900 . C21 F3 1.33(2) . C21 C22 1.3900 . C22 F4 1.32(2) . C22 C23 1.3900 . C23 F5 1.30(2) . C23 C24 1.3900 . C24 F1 1.30(2) . C24 C25 1.3900 . C25 F2 1.26(2) . C26 C27 1.3900 . C26 C31 1.3900 . C27 F11 1.27(3) . C27 C28 1.3900 . C28 F13 1.28(3) . C28 C29 1.3900 . C29 F12 1.30(2) . C29 C30 1.3900 . C30 F14 1.29(3) . C30 C31 1.3900 . C31 F15 1.24(3) . F6 C37 1.28(2) . F7 C36 1.29(2) . F8 C35 1.29(2) . F9 C41 1.30(2) . F10 C42 1.27(2) . C32 C33 1.3900 . C32 C37 1.3900 . C33 F16 1.26(2) . C33 C34 1.3900 . C34 F17 1.34(2) . C34 C35 1.3900 . C35 C36 1.3900 . C36 C37 1.3900 . C38 C39 1.3900 . C38 C43 1.3900 . C39 F18 1.27(2) . C39 C40 1.3900 . C40 F19 1.27(3) . C40 C41 1.3900 . C41 C42 1.3900 . C42 C43 1.3900 . C43 F20 1.27(2) . N5 C44 1.3900 . N5 C48 1.3900 . N5 Os1 2.163(14) . C44 C45 1.3900 . C44 H44 0.9500 . C45 C46 1.3900 . C45 H45 0.9500 . C46 C47 1.3900 . C46 H46 0.9500 . C47 C48 1.3900 . C47 H47 0.9500 . C48 H48 0.9500 . Os1 O5 1.729(19) . Os1 O6 1.753(15) . Os1 O3 1.928(19) . Os1 O4 1.934(17) . Os1 N6 2.158(14) . N6 C49 1.3900 . N6 C53 1.3900 . C49 C50 1.3900 . C49 H49 0.9500 . C50 C51 1.3900 . C50 H50 0.9500 . C51 C52 1.3900 . C51 H51 0.9500 . C52 C53 1.3900 . C52 H52 0.9500 . C53 H53 0.9500 . C55 C56 1.40(6) . C55 H55A 0.9800 . C55 H55B 0.9800 . C55 H55C 0.9800 . C56 C57 1.47(5) . C56 H56A 0.9900 . C56 H56B 0.9900 . C57 C57 1.49(8) 2_767 C57 H57A 0.9900 . C57 H57B 0.9900 . N2 H2A 0.8800 . N4 H4 0.8800 . O1 C12 1.32(7) . C12 O2 1.38(4) . O1B C12B 1.32(7) . C12B O2B 1.37(4) . C54 Cl3 1.69(5) . C54 Cl1 1.72(5) . C54 Cl2 1.72(5) . C54 H54 1.0000 . C54B Cl3B 1.69(6) . C54B Cl1B 1.72(5) . C54B Cl2B 1.72(5) . C54B H54B 1.0000 . 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_4 N1 C1 C2 O3 -119(2) . C19 C1 C2 O3 61(3) . N1 C1 C2 C3 2(3) . C19 C1 C2 C3 -179(3) . O3 C2 C3 O4 -3(3) . C1 C2 C3 O4 -122(2) . O3 C2 C3 C4 117(2) . C1 C2 C3 C4 -1(2) . O4 C3 C4 N1 120(3) . C2 C3 C4 N1 1(3) . O4 C3 C4 C5 -57(3) . C2 C3 C4 C5 -176(2) . N1 C4 C5 C6 5(4) . C3 C4 C5 C6 -179(3) . N1 C4 C5 C20 -171(2) . C3 C4 C5 C20 6(3) . C4 C5 C6 N2 -1(5) . C20 C5 C6 N2 174(3) . C4 C5 C6 C7 175(3) . C20 C5 C6 C7 -9(4) . C5 C6 C7 C8 -171(3) . N2 C6 C7 C8 6(3) . C6 C7 C8 C9 -8(4) . C7 C8 C9 C10 -177(3) . C7 C8 C9 N2 7(3) . N2 C9 C10 C11 -1(5) . C8 C9 C10 C11 -177(3) . N2 C9 C10 C26 -179(2) . C8 C9 C10 C26 6(5) . C9 C10 C11 N3 4(5) . C26 C10 C11 N3 -178(2) . C9 C10 C11 O2 -177(2) . C26 C10 C11 O2 1(3) . C9 C10 C11 C12B -169(2) . C26 C10 C11 C12B 8(4) . O2B C13 C14 C15 175(2) . N3 C13 C14 C15 -4(4) . C12 C13 C14 C15 -178(2) . C12B C13 C14 C15 178(4) . O2B C13 C14 C32 -2(3) . N3 C13 C14 C32 179(2) . C12 C13 C14 C32 5(3) . C12B C13 C14 C32 1(6) . C13 C14 C15 N4 0(4) . C32 C14 C15 N4 177(2) . C13 C14 C15 C16 -178(3) . C32 C14 C15 C16 -1(4) . C14 C15 C16 C17 177(3) . N4 C15 C16 C17 -1(3) . C15 C16 C17 C18 3(3) . C16 C17 C18 N4 -4(4) . C16 C17 C18 C19 179(3) . N4 C18 C19 C1 -1(5) . C17 C18 C19 C1 176(3) . N4 C18 C19 C38 -179(3) . C17 C18 C19 C38 -3(5) . N1 C1 C19 C18 0(5) . C2 C1 C19 C18 -179(3) . N1 C1 C19 C38 178(2) . C2 C1 C19 C38 -1(4) . C6 C5 C20 C21 -72(3) . C4 C5 C20 C21 104(2) . C6 C5 C20 C25 104(2) . C4 C5 C20 C25 -81(2) . C25 C20 C21 F3 -179.2(18) . C5 C20 C21 F3 -4(2) . C25 C20 C21 C22 0.0 . C5 C20 C21 C22 175.2(17) . F3 C21 C22 F4 -5(2) . C20 C21 C22 F4 175.8(19) . F3 C21 C22 C23 179.2(19) . C20 C21 C22 C23 0.0 . F4 C22 C23 F5 1(2) . C21 C22 C23 F5 177(2) . F4 C22 C23 C24 -176(2) . C21 C22 C23 C24 0.0 . F5 C23 C24 F1 2(2) . C22 C23 C24 F1 178.9(19) . F5 C23 C24 C25 -177(2) . C22 C23 C24 C25 0.0 . F1 C24 C25 F2 0(2) . C23 C24 C25 F2 178.5(17) . F1 C24 C25 C20 -179(2) . C23 C24 C25 C20 0.0 . C21 C20 C25 F2 -178.3(18) . C5 C20 C25 F2 7(2) . C21 C20 C25 C24 0.0 . C5 C20 C25 C24 -175.1(18) . C9 C10 C26 C27 63(3) . C11 C10 C26 C27 -115(3) . C9 C10 C26 C31 -114(2) . C11 C10 C26 C31 68(3) . C31 C26 C27 F11 -176(3) . C10 C26 C27 F11 7(3) . C31 C26 C27 C28 0.0 . C10 C26 C27 C28 -177(2) . F11 C27 C28 F13 -6(3) . C26 C27 C28 F13 178(3) . F11 C27 C28 C29 176(3) . C26 C27 C28 C29 0.0 . F13 C28 C29 F12 0(3) . C27 C28 C29 F12 178(2) . F13 C28 C29 C30 -178(3) . C27 C28 C29 C30 0.0 . F12 C29 C30 F14 11(3) . C28 C29 C30 F14 -171(3) . F12 C29 C30 C31 -178(2) . C28 C29 C30 C31 0.0 . F14 C30 C31 F15 0(3) . C29 C30 C31 F15 -172(2) . F14 C30 C31 C26 172(3) . C29 C30 C31 C26 0.0 . C27 C26 C31 F15 172(2) . C10 C26 C31 F15 -11(3) . C27 C26 C31 C30 0.0 . C10 C26 C31 C30 177(2) . C15 C14 C32 C33 -109(2) . C13 C14 C32 C33 68(3) . C15 C14 C32 C37 74(3) . C13 C14 C32 C37 -109(2) . C37 C32 C33 F16 -178.8(18) . C14 C32 C33 F16 4(2) . C37 C32 C33 C34 0.0 . C14 C32 C33 C34 -177.3(18) . F16 C33 C34 F17 -2.1(19) . C32 C33 C34 F17 179.1(19) . F16 C33 C34 C35 178.8(18) . C32 C33 C34 C35 0.0 . F17 C34 C35 F8 1(2) . C33 C34 C35 F8 -180(2) . F17 C34 C35 C36 -179(2) . C33 C34 C35 C36 0.0 . F8 C35 C36 F7 -2(2) . C34 C35 C36 F7 178(2) . F8 C35 C36 C37 180(2) . C34 C35 C36 C37 0.0 . F7 C36 C37 F6 1(2) . C35 C36 C37 F6 179.5(19) . F7 C36 C37 C32 -178.5(19) . C35 C36 C37 C32 0.0 . C33 C32 C37 F6 -179.4(19) . C14 C32 C37 F6 -2(2) . C33 C32 C37 C36 0.0 . C14 C32 C37 C36 177.2(18) . C18 C19 C38 C39 -103(3) . C1 C19 C38 C39 78(3) . C18 C19 C38 C43 80(3) . C1 C19 C38 C43 -99(3) . C43 C38 C39 F18 174(2) . C19 C38 C39 F18 -3(3) . C43 C38 C39 C40 0.0 . C19 C38 C39 C40 -177(2) . F18 C39 C40 F19 5(3) . C38 C39 C40 F19 179(2) . F18 C39 C40 C41 -174(2) . C38 C39 C40 C41 0.0 . F19 C40 C41 F9 7(3) . C39 C40 C41 F9 -174(3) . F19 C40 C41 C42 -179(2) . C39 C40 C41 C42 0.0 . F9 C41 C42 F10 -3(3) . C40 C41 C42 F10 -177(3) . F9 C41 C42 C43 174(3) . C40 C41 C42 C43 0.0 . F10 C42 C43 F20 -4(3) . C41 C42 C43 F20 179(2) . F10 C42 C43 C38 177(3) . C41 C42 C43 C38 0.0 . C39 C38 C43 F20 -179(3) . C19 C38 C43 F20 -2(3) . C39 C38 C43 C42 0.0 . C19 C38 C43 C42 177(2) . C48 N5 C44 C45 0.0 . Os1 N5 C44 C45 -170.4(14) . N5 C44 C45 C46 0.0 . C44 C45 C46 C47 0.0 . C45 C46 C47 C48 0.0 . C46 C47 C48 N5 0.0 . C44 N5 C48 C47 0.0 . Os1 N5 C48 C47 170.2(15) . C53 N6 C49 C50 0.0 . Os1 N6 C49 C50 -171.4(12) . N6 C49 C50 C51 0.0 . C49 C50 C51 C52 0.0 . C50 C51 C52 C53 0.0 . C51 C52 C53 N6 0.0 . C49 N6 C53 C52 0.0 . Os1 N6 C53 C52 171.5(11) . C55 C56 C57 C57 77(7) 2_767 C3 C4 N1 C1 1(3) . C5 C4 N1 C1 177(2) . C19 C1 N1 C4 179(3) . C2 C1 N1 C4 -2(3) . C5 C6 N2 C9 175(3) . C7 C6 N2 C9 -2(3) . C10 C9 N2 C6 180(3) . C8 C9 N2 C6 -3(3) . C10 C11 N3 C13 -178(3) . O2 C11 N3 C13 2(3) . C12B C11 N3 C13 -4(3) . O2B C13 N3 C11 4(3) . C14 C13 N3 C11 -177(2) . C12 C13 N3 C11 -2(3) . C12B C13 N3 C11 2.6(18) . C19 C18 N4 C15 180(3) . C17 C18 N4 C15 3(3) . C14 C15 N4 C18 -179(3) . C16 C15 N4 C18 -1(3) . C1 C2 O3 Os1 103(2) . C3 C2 O3 Os1 -12(2) . C4 C3 O4 Os1 -95.5(19) . C2 C3 O4 Os1 17(2) . N3 C13 C12 O1 -178.6(17) . C14 C13 C12 O1 -4(3) . N3 C13 C12 O2 1.4(17) . C14 C13 C12 O2 176(3) . N3 C11 O2 C12 -1.5(18) . C10 C11 O2 C12 179(2) . O1 C12 O2 C11 180.00(14) . C13 C12 O2 C11 0.00(19) . N3 C11 C12B O1B -177.5(18) . C10 C11 C12B O1B -3(3) . N3 C11 C12B O2B 2.5(18) . C10 C11 C12B O2B 177(3) . N3 C11 C12B C13 2.5(18) . C10 C11 C12B C13 177(3) . N3 C13 O2B C12B -2.7(18) . C14 C13 O2B C12B 178(2) . O1B C12B O2B C13 180.00(14) . C11 C12B O2B C13 0.0(2) .