#------------------------------------------------------------------------------ #$Date: 2019-11-11 20:44:28 +0200 (Mon, 11 Nov 2019) $ #$Revision: 227305 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/03/59/4035905.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_4035905 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 'C42 H6 F20 N4 O4, C H2 Cl2' _chemical_formula_sum 'C43 H8 Cl2 F20 N4 O4' _chemical_formula_weight 1095.43 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2016/6 _cell_angle_alpha 90 _cell_angle_beta 99.5245(17) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.6745(6) _cell_length_b 12.0132(5) _cell_length_c 26.3857(11) _cell_measurement_reflns_used 9726 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 30.5543 _cell_measurement_theta_min 3.1308 _cell_volume 3962.1(3) _computing_cell_refinement 'SAINT V8.37A (Bruker, 2016)' _computing_data_collection 'Apex3 v2016.9-0 (Bruker, 2016)' _computing_data_reduction 'SAINT V8.37A (Bruker, 2016)' _computing_structure_refinement ; SHELXL-2016/6 (Sheldrick, 2015, 2016), SHELXLE Rev714 (H\"ubschle et al., 2011) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker AXS D8 Quest CMOS diffractometer' _diffrn_measurement_method 'omega and phi scans' _diffrn_radiation_monochromator 'Triumph curved graphite crystal' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0247 _diffrn_reflns_av_unetI/netI 0.0182 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 54052 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.282 _diffrn_reflns_theta_min 2.897 _diffrn_source 'sealed tube X-ray source' _exptl_absorpt_coefficient_mu 0.312 _exptl_absorpt_correction_T_max 0.7461 _exptl_absorpt_correction_T_min 0.6838 _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 1.836 _exptl_crystal_description plate _exptl_crystal_F_000 2160 _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.080 _refine_diff_density_max 1.841 _refine_diff_density_min -0.410 _refine_diff_density_rms 0.085 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.187 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 787 _refine_ls_number_reflns 9817 _refine_ls_number_restraints 644 _refine_ls_restrained_S_all 1.153 _refine_ls_R_factor_all 0.0666 _refine_ls_R_factor_gt 0.0615 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0159P)^2^+13.4224P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1374 _refine_ls_wR_factor_ref 0.1398 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8891 _reflns_number_total 9817 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file jo8b02628_si_003.cif _cod_data_source_block NH_B_77_2_0m _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 4035905 _shelx_shelxl_version_number 2016/6 _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 0.912 _shelx_estimated_absorpt_t_max 0.975 _shelx_res_file ; TITL NH_B_77_2_0m in P2(1)/n NH_B_77_2_0m.res created by SHELXL-2016/6 at 18:38:03 on 25-Apr-2017 CELL 0.71073 12.67450 12.01320 26.38570 90.0000 99.5245 90.0000 ZERR 4.00 0.00060 0.00050 0.00110 0.0000 0.0017 0.0000 LATT 1 SYMM 0.5-X, 0.5+Y, 0.5-Z SFAC C H N O F Cl UNIT 172 32 16 16 80 8 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -173.150 SIZE 0.08 0.22 0.30 OMIT 0 2 0 L.S. 14 BOND $H ACTA CONF FMAP 2 PLAN 20 SIMU 0.01 C1 > C3 SIMU 0.01 C5 > C7 SIMU 0.01 C14 > C17 SIMU 0.01 C9 > C12 SADI C1 C2 C3 C2B C7 C6 C14 C15B C17 C15C C9 C10C SADI C1 O2B C3 O2 C5 O4 C17 O4B C14 O4C C12 O2C SADI C9 C10 C12 C11 C7 C6B C5 C6C C1 C2C C3 C2D SADI C10 C11 C6B C6C C2C C2D FLAT 0.01 C14 C15C O4C O3C C17 FLAT 0.01 C14 C15B O4B O3B C17 FLAT 0.01 C1 C3 C2C C2D SIMU 0.01 C43 > Cl2B EADP Cl1 Cl1B EADP C2 O2B EADP O4 C6C EADP C15B C15 O4C EADP C16 C15C O4B O3C SUMP 1.0 0 1.0 2 1.0 3 1.0 4 SUMP 1.0 0 1.0 3 1.0 4 1.0 5 SUMP 1.0 0 1.0 2 1.0 6 SHEL 99 0.75 WGHT 0.015900 13.422400 FVAR 0.34624 0.82775 0.10861 0.06364 0.82775 0.17225 0.75791 C1 1 0.248054 0.295621 0.233196 11.00000 0.01632 0.01963 = 0.01451 0.00237 0.00201 0.00159 PART 1 O1 4 0.123974 0.169098 0.269166 21.00000 0.01488 0.03032 = 0.02167 0.00965 -0.00036 -0.00817 C2 1 0.207298 0.221045 0.270442 21.00000 0.01147 0.02586 = 0.01564 0.00023 -0.00393 0.00266 O2 4 0.288502 0.216711 0.312458 21.00000 0.01185 0.02334 = 0.01294 0.00608 -0.00119 -0.00525 PART 2 SAME O1 > O2 O1B 4 0.249994 0.174119 0.343167 31.00000 0.02495 0.03436 = 0.02632 0.01155 -0.00387 -0.00746 C2B 1 0.270023 0.227777 0.307530 31.00000 0.01114 0.02377 = 0.01573 0.00458 0.00040 -0.00270 O2B 4 0.195651 0.234182 0.263234 31.00000 0.01147 0.02586 = 0.01564 0.00023 -0.00393 0.00266 PART 3 C2C 1 0.213256 0.206310 0.262899 41.00000 0.01233 0.02488 = 0.01581 0.00274 -0.00207 0.00005 AFIX 43 H2C 2 0.150070 0.162824 0.254991 41.00000 -1.20000 AFIX 0 C2D 1 0.291546 0.198284 0.304957 41.00000 0.01263 0.02443 = 0.01573 0.00327 -0.00130 -0.00183 AFIX 43 H2D 2 0.293305 0.147045 0.332508 41.00000 -1.20000 AFIX 0 PART 0 C3 1 0.371054 0.281484 0.300065 11.00000 0.01474 0.02124 = 0.01689 0.00429 0.00278 -0.00477 C4 1 0.463258 0.290219 0.336784 11.00000 0.01458 0.01843 = 0.01502 0.00541 0.00222 -0.00224 C5 1 0.556566 0.344080 0.327748 11.00000 0.01445 0.01967 = 0.01572 0.00236 0.00037 -0.00209 PART 1 SAME O1 > O2 O3 4 0.807706 0.415853 0.376572 21.00000 0.01337 0.02579 = 0.01802 0.00463 -0.00293 -0.00291 C6 1 0.722606 0.402297 0.349387 21.00000 0.01087 0.01479 = 0.01569 0.00233 0.00014 -0.00183 O4 4 0.642019 0.341605 0.367014 21.00000 0.01322 0.02001 = 0.01424 0.00773 0.00193 -0.00241 PART 2 C6B 1 0.731491 0.418413 0.348078 61.00000 0.01063 0.01815 = 0.01694 0.00366 0.00489 -0.00467 AFIX 43 H6B 2 0.800314 0.440841 0.364908 61.00000 -1.20000 AFIX 0 C6C 1 0.654566 0.355659 0.364880 61.00000 0.01322 0.02001 = 0.01424 0.00773 0.00193 -0.00241 AFIX 43 H6C 2 0.664094 0.322346 0.397977 61.00000 -1.20000 AFIX 0 PART 0 C7 1 0.676065 0.440082 0.296979 11.00000 0.01323 0.01746 = 0.01287 0.00254 0.00079 0.00001 C8 1 0.724473 0.508500 0.265398 11.00000 0.00980 0.01758 = 0.01520 0.00102 0.00285 -0.00178 C9 1 0.672112 0.548414 0.217605 11.00000 0.01052 0.01622 = 0.01568 0.00152 0.00345 -0.00121 PART 1 C10 1 0.716470 0.612652 0.180960 -41.00000 0.01113 0.01774 = 0.01407 0.00190 0.00354 -0.00091 AFIX 43 H10 2 0.788393 0.637697 0.184358 -41.00000 -1.20000 AFIX 0 C11 1 0.637544 0.631884 0.140137 -41.00000 0.01625 0.01855 = 0.01599 0.00286 0.00286 -0.00055 AFIX 43 H11 2 0.644868 0.672444 0.110007 -41.00000 -1.20000 AFIX 0 PART 2 SAME O1 > O2 O1C 4 0.793422 0.679178 0.186939 41.00000 0.02720 0.02879 = 0.02904 -0.01508 0.00667 0.00372 C10C 1 0.708842 0.632883 0.184011 41.00000 0.01330 0.01762 = 0.01568 0.00094 0.00569 -0.00070 O2C 4 0.627400 0.641358 0.142729 41.00000 0.01436 0.01716 = 0.01408 0.00210 0.00245 0.00134 PART 0 C12 1 0.541327 0.580055 0.150668 11.00000 0.01446 0.01559 = 0.01663 -0.00007 0.00062 -0.00004 C13 1 0.441383 0.578920 0.118199 11.00000 0.01494 0.01447 = 0.01559 0.00053 -0.00132 0.00028 C14 1 0.348822 0.520961 0.124645 11.00000 0.01655 0.01536 = 0.01436 0.00164 -0.00095 0.00077 PART 1 C15 1 0.249498 0.520886 0.089694 51.00000 0.01587 0.01548 = 0.01466 0.00512 -0.00099 -0.00177 AFIX 43 H15 2 0.235181 0.562494 0.058699 51.00000 -1.20000 AFIX 0 C16 1 0.178403 0.451764 0.107754 51.00000 0.01612 0.01863 = 0.01478 0.00284 -0.00017 -0.00142 AFIX 43 H16 2 0.107008 0.436217 0.091966 51.00000 -1.20000 AFIX 0 PART 2 SAME O1 > O2 O3B 4 0.224282 0.571671 0.045976 31.00000 0.01950 0.03078 = 0.02660 0.00291 -0.00145 -0.00310 C15B 1 0.250837 0.524747 0.086058 31.00000 0.01587 0.01548 = 0.01466 0.00512 -0.00099 -0.00177 O4B 4 0.188375 0.453514 0.109015 31.00000 0.01612 0.01863 = 0.01478 0.00284 -0.00017 -0.00142 PART 3 SAME O1 > O2 O3C 4 0.097724 0.465205 0.088860 41.00000 0.01612 0.01863 = 0.01478 0.00284 -0.00017 -0.00142 C15C 1 0.189530 0.472804 0.108782 41.00000 0.01612 0.01863 = 0.01478 0.00284 -0.00017 -0.00142 O4C 4 0.259741 0.542185 0.089950 41.00000 0.01587 0.01548 = 0.01466 0.00512 -0.00099 -0.00177 PART 0 C17 1 0.232929 0.407930 0.154895 11.00000 0.02319 0.01604 = 0.01256 0.00111 0.00087 0.00175 C18 1 0.190652 0.332204 0.186930 11.00000 0.01954 0.01816 = 0.01206 0.00002 0.00054 0.00257 C19 1 0.458865 0.250185 0.389918 11.00000 0.01386 0.01863 = 0.01294 0.00408 0.00059 -0.00479 C20 1 0.385745 0.297022 0.418051 11.00000 0.01227 0.01730 = 0.02112 0.00381 0.00104 0.00009 C21 1 0.382414 0.266491 0.467905 11.00000 0.01363 0.02065 = 0.01927 -0.00157 0.00607 -0.00232 C22 1 0.453533 0.188094 0.491651 11.00000 0.02119 0.01831 = 0.01131 0.00081 0.00278 -0.00422 C23 1 0.526449 0.139586 0.465053 11.00000 0.01566 0.01409 = 0.01420 0.00198 -0.00094 -0.00213 C24 1 0.528267 0.170667 0.414717 11.00000 0.01328 0.01700 = 0.01337 -0.00173 0.00246 -0.00394 C25 1 0.836634 0.546445 0.283133 11.00000 0.01011 0.01817 = 0.01271 0.00137 0.00299 -0.00251 C26 1 0.923232 0.474482 0.286996 11.00000 0.01794 0.01664 = 0.01606 0.00168 0.00452 -0.00130 C27 1 1.026350 0.509016 0.305079 11.00000 0.01251 0.02446 = 0.02286 0.00950 0.00430 0.00399 C28 1 1.044246 0.616920 0.321959 11.00000 0.01301 0.03009 = 0.02374 0.00565 -0.00115 -0.00733 C29 1 0.959900 0.691002 0.318535 11.00000 0.02154 0.01945 = 0.01920 0.00050 0.00319 -0.00785 C30 1 0.857968 0.655785 0.298357 11.00000 0.01603 0.01785 = 0.01599 0.00293 0.00539 0.00099 C31 1 0.433901 0.649166 0.070993 11.00000 0.01220 0.01504 = 0.01637 0.00110 -0.00126 0.00032 C32 1 0.416334 0.605582 0.021444 11.00000 0.01601 0.01561 = 0.02034 -0.00160 0.00093 -0.00133 C33 1 0.414776 0.670533 -0.021660 11.00000 0.01575 0.02716 = 0.01685 0.00020 0.00012 -0.00141 C34 1 0.431302 0.784242 -0.016297 11.00000 0.01519 0.02430 = 0.02375 0.00980 -0.00039 -0.00030 C35 1 0.445912 0.830788 0.032111 11.00000 0.01722 0.01526 = 0.03026 0.00324 0.00021 -0.00168 C36 1 0.447011 0.764258 0.074688 11.00000 0.01597 0.01682 = 0.02052 -0.00208 -0.00001 -0.00242 C37 1 0.080388 0.291480 0.168733 11.00000 0.02029 0.02088 = 0.01054 0.00293 -0.00025 0.00308 C38 1 0.060061 0.184832 0.149602 11.00000 0.02094 0.01970 = 0.02072 0.00035 0.00025 0.00563 C39 1 -0.041552 0.149452 0.129249 11.00000 0.02597 0.02186 = 0.02129 -0.00074 0.00130 -0.00105 C40 1 -0.127105 0.221112 0.128259 11.00000 0.02115 0.03014 = 0.01610 0.00224 0.00182 -0.00203 C41 1 -0.110442 0.327277 0.147772 11.00000 0.01968 0.02636 = 0.01605 0.00609 0.00426 0.00548 C42 1 -0.007854 0.360725 0.167624 11.00000 0.02488 0.01756 = 0.01258 0.00256 0.00296 0.00280 N1 3 0.349968 0.326993 0.253200 11.00000 0.01928 0.02180 = 0.01225 0.00400 0.00096 -0.00282 N2 3 0.574224 0.398880 0.286100 11.00000 0.01416 0.02287 = 0.01408 0.00494 0.00088 -0.00406 N3 3 0.566946 0.529609 0.197945 11.00000 0.01036 0.01949 = 0.01695 0.00415 0.00120 -0.00335 AFIX 43 H3 2 0.522258 0.490995 0.213236 11.00000 -1.20000 AFIX 0 N4 3 0.333887 0.450743 0.163940 11.00000 0.02258 0.01650 = 0.01262 0.00380 -0.00114 0.00055 AFIX 43 H4 2 0.382373 0.435628 0.190974 11.00000 -1.20000 AFIX 0 F1 5 0.316253 0.374447 0.396647 11.00000 0.01923 0.02624 = 0.02954 0.00933 0.00400 0.00781 F2 5 0.311607 0.312276 0.494296 11.00000 0.02442 0.03185 = 0.02708 -0.00108 0.01252 0.00429 F3 5 0.451577 0.159247 0.540549 11.00000 0.03135 0.03004 = 0.01154 0.00279 0.00555 0.00060 F4 5 0.595213 0.063002 0.487770 11.00000 0.02405 0.02130 = 0.01711 0.00554 -0.00058 0.00351 F5 5 0.599289 0.120435 0.390043 11.00000 0.01929 0.02104 = 0.01862 -0.00124 0.00649 0.00157 F6 5 0.907380 0.368051 0.272103 11.00000 0.02435 0.01633 = 0.03017 -0.00084 0.00635 0.00184 F7 5 1.109363 0.439420 0.306340 11.00000 0.01458 0.03423 = 0.04459 0.01419 0.00801 0.01033 F8 5 1.142782 0.650596 0.341760 11.00000 0.01561 0.04252 = 0.04894 0.01019 -0.00786 -0.01142 F9 5 0.977513 0.795783 0.335236 11.00000 0.03661 0.02164 = 0.03602 -0.00626 0.00273 -0.01244 F10 5 0.778194 0.729923 0.294254 11.00000 0.01960 0.01952 = 0.03065 0.00009 0.00746 0.00466 F11 5 0.400617 0.495593 0.014639 11.00000 0.02546 0.01670 = 0.02460 -0.00429 0.00236 -0.00367 F12 5 0.400025 0.624437 -0.068345 11.00000 0.03430 0.04006 = 0.01602 -0.00323 -0.00009 -0.00533 F13 5 0.432484 0.848006 -0.057680 11.00000 0.03221 0.03553 = 0.02694 0.01429 -0.00115 -0.00673 F14 5 0.458339 0.941167 0.037946 11.00000 0.03758 0.01450 = 0.04213 0.00495 0.00170 -0.00355 F15 5 0.460756 0.812949 0.121012 11.00000 0.03489 0.01894 = 0.02341 -0.00666 0.00149 -0.00204 F16 5 0.141131 0.113017 0.150116 11.00000 0.02394 0.02259 = 0.04442 -0.00669 -0.00082 0.00794 F17 5 -0.057937 0.047201 0.109408 11.00000 0.03448 0.02572 = 0.04021 -0.01049 0.00150 -0.00447 F18 5 -0.225419 0.187035 0.107645 11.00000 0.02002 0.04139 = 0.02955 -0.00028 -0.00100 -0.00515 F19 5 -0.192958 0.397127 0.146736 11.00000 0.02098 0.03103 = 0.03747 0.00569 0.00647 0.00873 F20 5 0.006489 0.465256 0.185928 11.00000 0.02931 0.01803 = 0.02337 -0.00032 0.00513 0.00363 PART 1 C43 1 0.753642 0.395310 0.504658 71.00000 0.03627 0.03786 = 0.06042 0.00388 0.00109 -0.01662 AFIX 23 H43A 2 0.766093 0.427852 0.471685 71.00000 -1.20000 H43B 2 0.800323 0.434710 0.532801 71.00000 -1.20000 AFIX 0 CL1 6 0.618543 0.415450 0.511202 71.00000 0.04334 0.03095 = 0.07006 -0.00533 -0.00441 -0.00636 CL2 6 0.787876 0.253933 0.506317 71.00000 0.02822 0.05210 = 0.09377 0.01336 0.00133 -0.00261 PART 2 SAME C43 > Cl2 C43B 1 0.745338 0.397798 0.534762 -71.00000 0.03994 0.04315 = 0.07231 -0.00478 -0.00665 -0.00531 AFIX 23 H43C 2 0.787447 0.445047 0.514719 -71.00000 -1.20000 H43D 2 0.763391 0.420870 0.571186 -71.00000 -1.20000 AFIX 0 CL1B 6 0.609226 0.424377 0.513637 -71.00000 0.04334 0.03095 = 0.07006 -0.00533 -0.00441 -0.00636 CL2B 6 0.785572 0.259569 0.529814 -71.00000 0.05465 0.04371 = 0.06992 -0.00545 -0.00204 0.00756 PART 0 HKLF 4 REM NH_B_77_2_0m in P2(1)/n REM R1 = 0.0615 for 8891 Fo > 4sig(Fo) and 0.0666 for all 9817 data REM 787 parameters refined using 644 restraints END WGHT 0.0133 13.6623 REM Highest difference peak 1.841, deepest hole -0.410, 1-sigma level 0.085 Q1 1 0.4501 0.4435 0.2283 11.00000 0.05 1.84 Q2 1 0.6938 0.3279 0.4079 11.00000 0.05 0.65 Q3 1 0.6627 0.3974 0.5386 11.00000 0.05 0.55 Q4 1 0.2225 0.2607 0.2508 11.00000 0.05 0.55 Q5 1 0.0828 0.2455 0.1470 11.00000 0.05 0.42 Q6 1 0.4464 0.6097 0.0939 11.00000 0.05 0.38 Q7 1 0.1744 0.1551 0.1310 11.00000 0.05 0.38 Q8 1 0.3951 0.5323 0.1132 11.00000 0.05 0.37 Q9 1 0.9978 0.6474 0.3281 11.00000 0.05 0.37 Q10 1 -0.1107 0.2822 0.1281 11.00000 0.05 0.37 Q11 1 0.2859 0.4169 0.1538 11.00000 0.05 0.37 Q12 1 0.4941 0.2193 0.4060 11.00000 0.05 0.36 Q13 1 0.7136 0.4106 0.3227 11.00000 0.05 0.36 Q14 1 0.1240 0.3159 0.1728 11.00000 0.05 0.36 Q15 1 0.8766 0.5051 0.2943 11.00000 0.05 0.35 Q16 1 0.5841 0.5999 0.1402 11.00000 0.05 0.34 Q17 1 0.4603 0.2583 0.3629 11.00000 0.05 0.34 Q18 1 0.3022 0.5254 0.1046 11.00000 0.05 0.34 Q19 1 0.4153 0.2174 0.4752 11.00000 0.05 0.34 Q20 1 0.3956 0.2857 0.4471 11.00000 0.05 0.33 ; _shelx_res_checksum 41835 _shelx_hkl_file ; 3 0 0 12.3233 0.92824 3 3 0 0 10.6954 1.25619 2 -3 0 0 11.0003 1.19463 2 -3 0 0 14.7570 0.87540 3 -4 0 0 558.054 13.1321 3 -4 0 0 539.339 13.3055 2 4 0 0 549.068 13.3064 2 4 0 0 541.849 13.1313 3 -5 0 0 10.5954 1.60748 2 -5 0 0 11.9851 1.07587 3 5 0 0 10.2217 1.58713 2 5 0 0 14.8543 1.09344 3 6 0 0 1781.32 49.4099 1 6 0 0 1808.56 49.7476 1 -7 0 0 6.74953 1.10719 3 -7 0 0 5.49510 0.97584 2 7 0 0 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280.803 7.10700 2 -3 -7 0 271.045 7.35060 3 3 -7 0 268.606 7.68002 3 3 7 0 280.653 7.40215 3 3 7 0 280.465 7.23581 2 -3 7 0 288.807 7.77761 3 -3 7 0 281.934 7.11788 2 -4 -7 0 55.0679 2.44227 3 4 -7 0 60.0670 2.22612 2 4 -7 0 56.9689 3.04390 3 -4 7 0 56.8859 2.25277 2 -4 7 0 58.8693 3.07357 3 4 7 0 55.5444 2.47888 3 4 7 0 54.1314 2.39018 2 -5 -7 0 10.5957 1.66491 3 5 -7 0 17.4517 1.71890 2 -5 -7 0 18.3886 2.10471 4 5 -7 0 15.2810 1.70382 3 5 7 0 14.9370 1.89319 2 -5 7 0 14.9849 2.55478 3 -5 7 0 17.9347 1.74880 2 5 7 0 14.9021 1.73295 3 6 -7 0 339.652 8.45580 2 -6 -7 0 320.858 8.27091 3 6 -7 0 311.040 8.96061 3 -6 -7 0 334.576 8.77522 4 -6 7 0 329.092 8.45287 2 6 7 0 323.020 8.65194 2 6 7 0 319.174 8.29005 3 -6 7 0 338.814 9.09998 3 -7 -7 0 359.120 8.98601 3 7 -7 0 374.671 9.35292 2 7 -7 0 343.061 9.84326 3 -7 -7 0 359.623 9.61941 4 -7 7 0 375.895 10.0096 3 7 7 0 370.387 9.51498 2 -7 7 0 359.987 9.35090 2 7 7 0 345.602 8.98991 3 -8 -7 0 202.972 5.95860 4 8 -7 0 187.723 6.14817 3 8 -7 0 174.061 5.99862 2 -8 7 0 194.181 5.66127 2 8 7 0 203.034 5.83520 2 -8 7 0 199.768 6.23300 3 -9 -7 0 1.02107 1.35454 4 9 -7 0 1.07064 1.55043 3 9 -7 0 -0.9729 1.22435 2 9 7 0 0.42999 1.30822 2 -9 7 0 0.57033 1.58892 3 -9 7 0 1.37558 1.25868 2 -10 -7 0 19.2702 2.86687 4 10 -7 0 17.3841 2.58599 2 10 -7 0 19.2256 3.06240 3 -10 7 0 17.0595 2.60581 2 -10 7 0 16.2411 2.01341 3 10 7 0 16.2579 1.81019 2 11 -7 0 4.12436 1.69576 3 11 -7 0 4.03456 1.48778 2 -11 7 0 4.01404 1.52401 2 11 7 0 4.65077 1.58487 2 -11 7 0 3.34166 1.81077 3 12 -7 0 107.416 4.47063 2 12 -7 0 109.956 4.82873 3 -12 7 0 104.299 4.83317 3 12 7 0 109.924 4.76390 2 -12 7 0 111.637 4.43420 2 13 -7 0 78.3605 4.30559 3 13 -7 0 68.4238 3.97486 2 -13 7 0 64.8834 4.27307 3 -13 7 0 69.3222 3.93700 2 14 -7 0 56.9744 4.04801 3 -14 7 0 38.0676 3.88802 3 -14 7 0 50.7994 3.81545 2 15 -7 0 5.64529 1.98703 3 -15 7 0 0.90843 1.94041 2 -15 7 0 0.73373 2.25766 3 16 -7 0 6.58334 2.27419 3 -16 7 0 2.79537 2.13416 2 0 -8 0 188.693 5.81680 3 0 8 0 207.845 5.94888 3 0 8 0 195.760 5.25273 2 1 -8 0 141.393 4.85976 3 -1 -8 0 141.724 4.73299 3 1 -8 0 152.063 4.18044 2 -1 8 0 156.081 5.00721 3 -1 8 0 156.790 4.20463 2 1 8 0 153.555 4.23666 2 1 8 0 153.992 4.85092 3 2 -8 0 280.727 7.17741 2 2 -8 0 272.038 7.79827 3 -2 -8 0 279.723 7.60604 3 2 8 0 277.553 7.26066 2 2 8 0 299.437 7.69202 3 -2 8 0 267.038 9.28548 3 -2 8 0 285.696 7.18255 2 -3 -8 0 34.3947 2.39655 3 3 -8 0 37.9627 2.82661 3 3 -8 0 41.8685 1.91914 2 3 8 0 40.2389 2.08165 2 -3 8 0 41.0623 1.97084 2 3 8 0 37.9544 2.49855 3 -3 8 0 41.1713 2.93975 3 4 -8 0 2.13977 1.38678 3 4 -8 0 3.45246 0.87066 2 -4 -8 0 -0.0584 1.09789 3 -4 8 0 2.96327 0.88881 2 4 8 0 2.84670 0.94860 2 4 8 0 2.36129 0.98932 2 -4 8 0 2.38203 1.39243 3 5 -8 0 4.84228 0.99401 2 5 -8 0 3.47839 1.48132 3 -5 -8 0 5.09830 1.13109 3 -5 -8 0 5.00964 1.27016 4 5 8 0 4.90143 1.10573 2 -5 8 0 4.73073 1.03577 2 -5 8 0 5.27971 1.56273 3 5 8 0 4.35646 1.06330 2 5 8 0 5.07017 1.13225 3 -6 -8 0 70.0950 2.71639 3 6 -8 0 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93.3181 4.36755 3 -3 -10 0 82.7881 3.87339 3 3 10 0 86.7753 4.06424 3 -3 10 0 97.3834 4.46410 3 -3 10 0 97.0221 3.23485 2 3 10 0 96.0741 3.36938 2 4 -10 0 75.3024 2.86988 2 -4 -10 0 60.8764 3.41290 3 4 -10 0 72.0146 4.03479 3 4 10 0 76.6866 3.04791 2 4 10 0 71.2319 3.48847 3 -4 10 0 76.9246 4.21727 3 -4 10 0 75.6040 2.89023 2 4 10 0 71.2486 3.48614 2 -5 -10 0 33.8931 2.68739 3 5 -10 0 33.3715 3.53929 3 5 -10 0 36.2016 2.28967 2 5 10 0 41.2913 2.58502 2 -5 10 0 38.3686 3.68552 3 5 10 0 39.7546 2.56338 2 -5 10 0 39.5540 2.34825 2 5 10 0 32.6165 2.78963 3 -6 -10 0 190.263 6.12568 4 -6 -10 0 192.199 5.66622 3 6 -10 0 181.591 6.51848 3 6 -10 0 198.024 5.60364 2 6 10 0 191.805 5.74973 3 6 10 0 194.656 5.82941 2 -6 10 0 189.136 6.62213 3 -6 10 0 198.797 5.57345 2 6 10 0 196.711 5.77521 2 7 -10 0 70.0110 3.06052 2 -7 -10 0 60.4120 3.66377 4 7 -10 0 60.2670 4.19055 3 -7 -10 0 62.2395 2.82240 3 7 10 0 64.4817 3.28782 2 7 10 0 58.8564 2.98599 3 -7 10 0 63.8654 4.20121 3 -7 10 0 66.8032 3.03345 2 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2.21890 1.39329 4 -9 -7 10 2.95372 1.28606 2 -9 -7 10 2.42735 0.88759 3 9 -7 -10 2.67531 1.64654 3 9 -7 -10 1.24439 1.46457 2 -9 -7 10 2.08229 0.93736 3 9 7 -10 2.93404 1.27303 2 -9 7 10 3.13929 1.78773 3 -9 7 10 2.08561 1.51116 2 -8 -7 10 85.5046 3.02251 3 -8 -7 10 82.5444 2.86804 3 8 -7 -10 78.4441 3.98092 3 8 -7 -10 79.9090 3.63313 2 -8 -7 10 85.0337 3.53386 4 -8 7 10 86.6935 4.19432 3 8 7 -10 83.5270 3.26092 2 -8 7 10 75.3641 3.66757 2 7 -7 -10 8.16339 1.73030 3 7 -7 -10 5.86467 1.42235 2 -7 -7 10 8.56969 1.22974 3 -7 -7 10 8.87629 1.38952 4 -7 7 10 7.42636 1.79078 3 -7 7 10 5.69108 1.45820 2 7 7 -10 8.79482 1.19119 2 6 -7 -10 154.409 4.90068 2 -6 -7 10 156.757 4.80620 4 6 -7 -10 148.364 5.25566 3 -6 -7 10 157.464 4.75110 3 -6 7 10 159.682 5.43870 3 -6 7 10 148.052 4.92968 2 6 7 -10 157.620 4.48426 2 -5 -7 10 344.921 9.06020 3 5 -7 -10 339.050 9.43760 3 5 -7 -10 347.899 9.10412 2 5 7 -10 336.424 8.65918 2 -5 7 10 325.758 9.07226 2 -5 7 10 365.011 9.57970 3 4 -7 -10 132.646 4.72441 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7.51605 1.73371 2 -10 -10 14 34.9490 2.56051 3 10 -10 -14 44.4556 4.33056 3 -10 -10 14 37.4556 4.27951 4 -10 -10 14 29.5258 2.58861 3 -10 10 14 34.6552 3.71719 2 10 10 -14 38.9920 3.18770 2 -9 -10 14 169.879 5.50055 3 -9 -10 14 168.819 5.99151 4 9 -10 -14 181.947 6.76542 3 -9 -10 14 165.791 5.42270 3 -9 10 14 176.161 6.18038 2 9 10 -14 176.713 5.47825 2 -8 -10 14 88.7735 4.00893 3 8 -10 -14 101.270 5.09033 3 -8 -10 14 91.2375 4.31385 4 8 -10 -14 91.2769 4.50043 2 -8 -10 14 89.3135 4.07487 3 -8 10 14 105.203 8.03878 3 -8 10 14 98.7067 4.51029 2 8 10 -14 93.9893 3.67278 2 7 -10 -14 64.7968 4.39307 3 -7 -10 14 59.0658 3.62021 3 -7 -10 14 61.0431 3.59391 4 7 -10 -14 59.5006 3.74612 2 -7 10 14 61.9512 3.89149 2 -7 10 14 58.8573 4.64323 3 7 10 -14 63.4959 2.83100 2 -6 -10 14 19.3129 3.21250 3 6 -10 -14 15.3834 2.33874 3 6 -10 -14 15.6640 1.89568 2 6 10 -14 20.4543 1.89925 2 -6 10 14 12.2722 2.31325 3 5 -10 -14 6.57250 1.65342 2 -5 -10 14 3.38902 1.78520 3 5 -10 -14 6.01724 2.03485 3 5 10 -14 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34 16.6990 2.34889 2 -9 2 34 17.9256 2.55729 2 -8 -2 34 2.78743 1.93064 2 -8 2 34 1.15160 2.12076 2 -7 -2 34 11.7482 2.02543 2 -7 2 34 11.9087 2.24010 2 7 2 -34 7.15568 2.22751 2 -6 -2 34 5.44040 1.86805 2 -6 2 34 8.51817 2.17126 2 6 2 -34 3.72823 1.80401 2 -5 -2 34 3.25506 1.79674 2 -5 2 34 2.55074 1.98855 2 5 2 -34 2.37121 1.67867 2 -4 -2 34 99.5117 5.29166 2 4 2 -34 98.1634 4.31754 2 -4 2 34 105.485 5.04237 2 -3 -2 34 14.9239 1.99463 2 -3 2 34 12.0202 2.13570 2 -2 -2 34 8.01505 1.78720 2 -2 2 34 5.95002 2.07670 2 -1 -2 34 1.49994 1.60029 2 -1 2 34 -0.2974 1.94769 2 0 -2 34 5.90776 1.75088 2 0 2 34 4.18368 2.00801 2 1 -2 34 50.9368 3.46292 2 1 2 34 44.2565 4.18305 2 2 -2 34 28.3247 3.71335 2 2 2 34 22.7440 2.61572 2 3 -2 34 4.59379 2.77053 3 3 -2 34 5.15330 1.90753 2 3 2 34 1.59214 2.11419 2 4 -2 34 -2.5594 2.87162 3 4 -2 34 -0.4619 1.84609 2 4 2 34 -2.9128 2.11046 2 9 -3 -34 4.81963 2.90313 3 -9 -3 34 3.80068 1.92940 2 -9 3 34 5.71976 2.30722 2 -8 -3 34 1.01758 1.83463 2 8 -3 -34 -0.2054 2.58106 3 -8 3 34 -0.0839 2.13643 2 -7 -3 34 5.89400 1.88222 2 7 -3 -34 8.57646 2.89130 3 -7 3 34 4.68087 2.19410 2 -6 3 34 4.61727 2.15553 2 -5 -3 34 -0.0957 1.68264 2 -5 3 34 0.07019 1.98302 2 -4 -3 34 12.2412 1.77379 2 -4 3 34 8.91944 2.20412 2 -3 -3 34 0.69270 1.55244 2 -3 3 34 -0.9688 1.98830 2 -2 -3 34 2.44895 1.51733 2 -2 3 34 -0.7891 1.94223 2 -1 -3 34 15.3448 1.77499 2 -1 3 34 13.3082 2.33773 2 0 -3 34 3.19969 1.60432 2 0 3 34 1.15265 2.09923 2 1 -3 34 86.8490 3.92162 2 1 3 34 84.4007 5.04013 2 2 -3 34 7.93820 1.76679 2 2 -3 34 7.71988 2.66974 3 2 3 34 5.11256 2.18624 2 3 -3 34 18.8577 2.18884 2 3 -3 34 15.6882 3.07049 3 3 3 34 17.8836 2.64676 2 4 -3 34 6.96283 3.05976 3 4 3 34 1.19432 2.21468 2 -9 -4 34 9.89782 2.09117 2 9 -4 -34 6.70002 3.17080 3 -9 4 34 6.08205 2.59717 2 8 -4 -34 18.9696 3.36322 3 -8 -4 34 18.8344 2.20296 2 -8 4 34 18.8946 2.79975 2 7 -4 -34 42.3303 5.40804 3 -7 4 34 43.5345 4.63291 2 -6 -4 34 10.7111 1.84731 2 6 -4 -34 7.40664 2.75879 3 -6 4 34 9.18704 2.34087 2 5 -4 -34 6.35520 2.52643 3 -5 -4 34 3.71722 1.61955 2 -5 4 34 2.35510 2.23139 2 -4 -4 34 2.05207 1.56468 2 4 -4 -34 -0.0689 2.52347 3 -4 4 34 0.45963 2.05982 2 -3 -4 34 3.12055 1.51106 2 -3 4 34 5.69565 2.15675 2 -2 -4 34 60.0806 3.30337 2 -2 4 34 59.8885 4.50549 2 -1 -4 34 154.479 5.06002 2 -1 -4 34 161.154 7.15827 3 -1 4 34 155.043 6.25526 2 0 -4 34 9.65771 2.59513 3 0 -4 34 8.42855 1.61663 2 0 4 34 2.83971 2.18346 2 1 -4 34 21.0642 3.11262 3 1 4 34 16.0130 2.51783 2 2 -4 34 17.5350 2.93693 3 2 4 34 15.4739 2.56420 2 3 -4 34 1.83757 2.64469 3 3 4 34 0.86989 2.32463 2 8 -5 -34 48.7982 5.82832 3 -8 -5 34 44.9058 5.42449 3 -8 5 34 55.5670 5.11094 2 7 -5 -34 20.2442 3.33096 3 -7 -5 34 20.7776 3.18438 3 -7 5 34 21.0966 2.86911 2 -6 -5 34 42.5750 5.17221 3 6 -5 -34 36.5831 5.10114 3 -6 5 34 31.4935 4.58740 2 5 -5 -34 3.54773 2.63070 3 -5 -5 34 3.11126 2.62629 3 -5 5 34 0.86363 2.23403 2 -4 -5 34 142.690 6.99640 3 4 -5 -34 136.190 6.71661 3 -4 5 34 133.914 6.07701 2 3 -5 -34 78.7837 5.36625 3 -3 -5 34 84.6210 6.02797 3 -3 5 34 81.4816 5.04420 2 2 -5 -34 21.8431 3.07444 3 -2 -5 34 21.3602 3.32967 3 -2 5 34 20.1056 2.65224 2 -1 -5 34 -1.7786 2.55289 3 -1 5 34 0.13935 2.20786 2 0 -5 34 11.7497 2.76271 3 0 5 34 9.03277 2.41208 2 1 -5 34 8.48078 2.60813 3 1 5 34 7.11425 2.36449 2 2 -5 34 3.15168 2.76543 3 2 5 34 1.70798 2.35814 2 7 -6 -34 123.879 9.07418 3 -7 -6 34 104.792 6.38789 3 -7 6 34 112.175 6.13928 2 -6 -6 34 4.89664 2.96545 3 6 -6 -34 5.90127 2.71033 3 -6 6 34 3.10004 2.42494 2 5 -6 -34 6.86989 2.77652 3 -5 -6 34 10.6725 2.94551 3 -5 6 34 5.90501 2.40670 2 -4 -6 34 9.93643 3.14157 3 4 -6 -34 7.97007 2.75740 3 -4 6 34 9.40586 2.51767 2 -3 -6 34 52.5292 5.72942 3 3 -6 -34 55.8327 5.07966 3 -3 6 34 47.3352 4.57727 2 -2 -6 34 2.07584 2.76909 3 2 -6 -34 -2.1752 2.29031 3 -2 6 34 -2.8152 2.16358 2 -1 -6 34 0.51095 2.82187 3 1 -6 -34 2.26134 2.68851 3 -1 6 34 0.18511 2.34759 2 0 -6 34 3.96855 2.75468 3 0 6 34 -0.5733 2.37953 2 1 -6 34 14.5066 3.51910 3 1 6 34 9.30677 2.74032 2 -5 -7 34 16.0005 3.34562 3 -5 7 34 17.1067 2.95852 2 -4 -7 34 3.42999 3.25571 3 4 -7 -34 -2.1993 4.30851 3 -4 7 34 1.92174 2.65432 2 3 -7 -34 7.69407 2.95177 3 -3 -7 34 -0.2012 3.12648 3 -3 7 34 1.44734 2.63956 2 -2 -7 34 16.2275 3.50022 3 2 -7 -34 17.0159 3.19828 3 -2 7 34 13.9247 2.82692 2 1 -7 -34 26.1568 3.61614 3 -1 -7 34 34.8922 6.20823 3 -1 7 34 25.5867 3.12866 2 0 -7 -34 38.6058 5.98157 3 -9 0 35 6.02561 2.21997 2 -8 0 35 0.62324 2.04414 2 -7 0 35 4.59869 2.05143 2 -6 0 35 1.17827 1.94966 2 -5 0 35 5.45809 1.96889 2 -4 0 35 0.68360 1.90546 2 -3 0 35 2.71623 1.83752 2 -2 0 35 -0.9755 1.78640 2 -1 0 35 3.21522 1.89787 2 0 0 35 -0.9945 1.87046 2 1 0 35 14.8528 2.22752 2 2 0 35 1.96809 1.93510 2 3 0 35 1.15670 2.07943 2 -9 -1 35 6.53573 2.23816 2 -9 1 35 7.41842 2.25817 2 -8 -1 35 11.4456 2.25077 2 -8 1 35 11.8860 2.31157 2 -7 -1 35 4.17949 1.90238 2 -7 1 35 5.27631 2.17807 2 -6 -1 35 12.3294 2.03455 2 -6 1 35 6.51551 2.16256 2 -5 -1 35 66.1558 4.24289 2 -5 1 35 78.9880 4.68344 2 5 1 -35 66.5960 6.95670 2 -4 -1 35 5.02089 1.84845 2 -4 1 35 4.64599 2.04704 2 4 1 -35 6.71795 1.94674 2 -3 -1 35 27.8944 3.50064 2 -3 1 35 26.1779 3.66328 2 -2 -1 35 3.06495 1.81627 2 -2 1 35 -1.5205 1.91221 2 -1 -1 35 28.8494 3.54844 2 -1 1 35 26.5525 3.75632 2 0 -1 35 5.55213 1.90363 2 0 1 35 3.50602 2.05212 2 1 -1 35 1.83801 1.84757 2 1 1 35 3.79148 2.16338 2 2 -1 35 7.01806 1.97587 2 2 1 35 4.70021 2.19054 2 3 -1 35 6.73672 2.07212 2 3 1 35 3.52016 2.20750 2 -9 -2 35 -2.4886 2.02613 2 -9 2 35 2.23887 2.26394 2 -8 -2 35 0.85478 1.95517 2 -8 2 35 1.34455 2.09482 2 -7 -2 35 1.10534 1.88626 2 -7 2 35 -0.2953 2.09511 2 -6 -2 35 26.0804 3.59515 2 -6 2 35 28.3102 3.94445 2 -5 -2 35 18.2211 2.15555 2 -5 2 35 16.6597 2.36807 2 -4 -2 35 14.9893 2.10922 2 -4 2 35 12.6083 2.27577 2 -3 -2 35 46.5614 5.86309 2 -3 2 35 46.8523 4.21500 2 -2 -2 35 10.9260 2.24974 2 -2 2 35 9.95410 2.26217 2 -1 -2 35 25.1468 3.36473 2 -1 2 35 25.4827 3.88468 2 0 -2 35 10.3318 2.32942 2 0 2 35 9.29662 2.27945 2 1 2 35 -3.1642 1.97296 2 2 -2 35 48.4014 3.71128 2 2 2 35 41.6400 4.39463 2 3 -2 35 107.902 4.78048 2 3 -2 35 101.096 6.54640 3 3 2 35 102.265 5.44767 2 -8 -3 35 71.5265 4.37006 2 -8 3 35 77.1439 5.21685 2 -7 -3 35 6.02930 1.92280 2 -7 3 35 5.44907 2.28974 2 -6 -3 35 48.6114 3.73281 2 -6 3 35 49.8203 4.54032 2 -5 3 35 51.9123 4.42949 2 -4 -3 35 7.68832 1.79005 2 -4 3 35 7.77836 2.19340 2 -3 -3 35 23.3626 3.16072 2 -3 3 35 18.8437 2.51583 2 -2 -3 35 -0.5462 1.57497 2 -2 3 35 -1.2528 1.97803 2 -1 -3 35 1.58191 1.65872 2 -1 3 35 -2.2707 2.01299 2 0 -3 35 4.44012 1.74151 2 0 3 35 -2.5998 2.08968 2 1 -3 35 15.0846 2.94747 3 1 -3 35 10.8893 1.98802 2 1 3 35 11.1614 2.42880 2 2 -3 35 6.05610 2.76538 3 2 3 35 2.78280 2.29820 2 3 -3 35 2.51029 4.72964 3 3 3 35 1.91912 2.30705 2 8 -4 -35 23.3716 3.67120 3 7 -4 -35 3.79773 3.09882 3 -7 -4 35 4.61933 1.92252 2 -7 4 35 -0.0486 2.38738 2 6 -4 -35 8.67473 2.89886 3 -6 -4 35 8.71137 1.94704 2 -6 4 35 10.5924 2.45662 2 -5 -4 35 59.6617 3.71839 2 5 -4 -35 66.9913 5.36149 3 -5 4 35 59.9589 4.74074 2 -4 -4 35 1.99162 1.66473 2 -4 4 35 0.46043 2.16813 2 -3 -4 35 48.8075 3.52594 2 -3 4 35 38.4528 4.50988 2 -2 4 35 31.6906 4.24632 2 -1 -4 35 49.9744 5.16492 3 -1 4 35 46.8733 4.49997 2 0 -4 35 9.81938 2.69863 3 0 4 35 9.76799 2.49194 2 1 -4 35 19.1117 3.16333 3 1 4 35 14.1351 2.62734 2 2 -4 35 10.6193 4.72105 3 2 4 35 3.11215 2.43376 2 6 -5 -35 60.7449 5.66464 3 -6 -5 35 66.0391 5.84051 3 -6 5 35 55.3084 5.23493 2 5 -5 -35 124.619 6.62300 3 -5 -5 35 133.969 7.02023 3 -5 5 35 122.083 6.21931 2 -4 -5 35 17.3620 3.18571 3 4 -5 -35 17.0355 2.93928 3 -4 5 35 17.3900 2.82120 2 3 -5 -35 134.726 6.56061 3 -3 -5 35 136.378 7.15212 3 -3 5 35 124.902 6.05221 2 -2 -5 35 22.3131 3.44177 3 -2 5 35 19.3474 2.72161 2 -1 -5 35 0.12413 2.48048 3 -1 5 35 -0.0032 2.31032 2 0 -5 35 3.21136 2.63833 3 0 5 35 -2.0614 2.28532 2 1 5 35 -2.0490 2.37110 2 -5 -6 35 1.79450 3.02699 3 -5 6 35 2.78346 2.58685 2 -4 -6 35 41.0468 5.97334 3 -4 6 35 36.2824 5.02967 2 3 -6 -35 3.81550 3.84353 3 -3 -6 35 1.21265 3.14696 3 -3 6 35 1.32570 2.59782 2 2 -6 -35 36.2164 6.09421 3 -2 -6 35 24.5036 3.61354 3 -2 6 35 26.7577 3.09309 2 -1 -6 35 2.78566 3.69454 3 1 -6 -35 6.18921 3.93396 3 -1 6 35 0.87092 2.60649 2 -8 0 36 0.78797 2.15005 2 -7 0 36 2.12362 2.09636 2 -6 0 36 9.89777 2.27399 2 -5 0 36 -0.9492 1.94530 2 -4 0 36 0.06365 1.91073 2 -3 0 36 3.18748 1.97134 2 -2 0 36 8.06046 1.98848 2 -1 0 36 0.66466 1.92231 2 0 0 36 19.8004 2.34428 2 1 0 36 -0.5755 2.00556 2 2 0 36 16.6610 2.43342 2 -8 -1 36 1.55524 2.06251 2 -8 1 36 1.54137 2.11038 2 -7 -1 36 6.33911 2.13067 2 -7 1 36 8.18876 2.33700 2 -6 -1 36 8.57035 2.17115 2 -6 1 36 9.07447 2.23530 2 -5 -1 36 8.63589 2.06991 2 -5 1 36 9.97858 2.23869 2 -4 -1 36 9.41016 2.04235 2 -4 1 36 6.39388 2.13513 2 -3 -1 36 47.8518 3.99414 2 -3 1 36 43.5576 4.18681 2 -2 -1 36 6.06516 1.90174 2 -2 1 36 5.58690 2.19664 2 -1 -1 36 2.97015 1.82824 2 -1 1 36 3.22147 2.11055 2 0 -1 36 15.7691 2.22494 2 0 1 36 14.6010 2.42159 2 1 -1 36 5.52711 2.10517 2 1 1 36 8.11682 2.24940 2 2 -1 36 35.1028 3.98355 2 2 1 36 35.2148 4.21315 2 -7 -2 36 6.62379 2.07637 2 -7 2 36 5.04517 2.26986 2 -6 -2 36 1.80575 1.88616 2 -6 2 36 2.74948 2.23304 2 -5 -2 36 6.77406 1.96162 2 -5 2 36 2.76793 2.11555 2 -4 -2 36 15.8111 2.09407 2 -4 2 36 14.0894 2.41603 2 -3 -2 36 98.7446 4.57617 2 -3 2 36 103.625 5.28750 2 -2 -2 36 22.3892 3.45073 2 -2 2 36 15.2265 2.49400 2 -1 -2 36 86.5318 4.22316 2 -1 2 36 75.4418 4.92190 2 0 -2 36 30.2365 3.46135 2 0 2 36 22.0669 2.69230 2 1 -2 36 14.9346 2.21618 2 1 2 36 12.2583 2.49159 2 -7 -3 36 26.5298 3.74053 2 -7 3 36 23.8113 2.88707 2 -6 -3 36 37.3149 3.73289 2 -6 3 36 31.6913 4.54319 2 -5 -3 36 10.8566 2.07362 2 -5 3 36 11.3081 2.40229 2 -4 3 36 46.2972 4.37462 2 -3 -3 36 55.1376 3.76611 2 -3 3 36 49.4292 4.47260 2 -2 -3 36 -0.1209 1.79251 2 -2 3 36 -0.3022 2.13693 2 -1 -3 36 6.55816 2.50689 2 -1 3 36 4.47786 2.35696 2 0 3 36 5.45424 2.33004 2 1 -3 36 1.70094 4.43481 3 1 3 36 1.31320 2.20603 2 -6 4 36 3.92412 2.43455 2 -5 4 36 20.8470 2.87408 2 -4 4 36 5.83528 2.38000 2 -3 4 36 83.2433 5.43990 2 -2 -4 36 8.67046 2.87360 3 -2 4 36 1.09167 2.31223 2 -1 -4 36 6.47013 2.91506 3 -1 4 36 2.28156 2.37216 2 0 4 36 12.6143 2.61194 2 -4 -5 36 103.590 7.05570 3 -3 -5 36 14.3831 3.94286 3 -3 5 36 12.5156 2.78687 2 -2 -5 36 52.7570 8.82227 3 -2 5 36 36.3375 4.70703 2 -6 0 37 1.75895 2.05927 2 -5 0 37 5.62450 2.19452 2 -4 0 37 -0.0763 2.04414 2 -3 0 37 2.20616 2.09833 2 -2 0 37 -0.4792 2.06371 2 -1 0 37 108.942 5.23694 2 0 0 37 -0.4560 2.12543 2 -6 -1 37 28.9783 3.98905 2 -6 1 37 23.4375 2.73902 2 -5 -1 37 7.56642 2.17571 2 -5 1 37 6.29542 2.26013 2 -4 -1 37 36.0654 3.90284 2 -4 1 37 35.9459 4.28172 2 -3 -1 37 10.8330 2.20391 2 -3 1 37 9.40750 2.31044 2 -2 -1 37 21.4007 2.34123 2 -2 1 37 21.2507 2.61663 2 -1 -1 37 33.8815 3.88308 2 -1 1 37 31.7419 4.29065 2 0 -1 37 16.3334 2.34716 2 0 1 37 11.6517 2.43359 2 -5 -2 37 0.51783 1.94920 2 -5 2 37 3.27399 2.26273 2 -4 -2 37 5.44272 1.98968 2 -4 2 37 1.98527 2.20685 2 -3 -2 37 5.03459 1.97264 2 -3 2 37 3.77544 2.25429 2 -2 -2 37 3.13953 2.01551 2 -2 2 37 0.22767 2.26053 2 -1 -2 37 16.6769 2.28524 2 -4 3 37 6.28340 2.31823 2 -3 3 37 9.02220 2.38787 2 -2 3 37 3.95822 2.38384 2 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 0.7461 _exptl_absorpt_correction_T_min 0.6838 _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 0.71055 12.685 12.024 26.405 89.990 99.553 89.993 ) ; _shelx_hkl_checksum 38901 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 0.2481(2) 0.2956(2) 0.23320(10) 0.0169(5) Uani 1 1 d D U . . . O1 O 0.12397(19) 0.1691(2) 0.26917(9) 0.0227(5) Uani 0.8278(16) 1 d D U P A 1 C2 C 0.2073(5) 0.2210(5) 0.2704(2) 0.0184(9) Uani 0.8278(16) 1 d D U P A 1 O2 O 0.2885(3) 0.2167(4) 0.31246(18) 0.0164(8) Uani 0.8278(16) 1 d D U P A 1 O1B O 0.2500(16) 0.1741(18) 0.3432(7) 0.029(4) Uani 0.1086(19) 1 d D U P A 2 C2B C 0.270(2) 0.228(5) 0.3075(16) 0.017(3) Uani 0.1086(19) 1 d D U P A 2 O2B O 0.196(2) 0.234(3) 0.2632(11) 0.0184(9) Uani 0.1086(19) 1 d D U P A 2 C2C C 0.213(6) 0.206(4) 0.263(2) 0.018(3) Uani 0.0636(19) 1 d D U P A 3 H2C H 0.150070 0.162824 0.254991 0.022 Uiso 0.0636(19) 1 calc R U P A 3 C2D C 0.292(4) 0.198(4) 0.305(3) 0.018(3) Uani 0.0636(19) 1 d D U P A 3 H2D H 0.293305 0.147045 0.332508 0.022 Uiso 0.0636(19) 1 calc R U P A 3 C3 C 0.3711(2) 0.2815(2) 0.30006(10) 0.0176(5) Uani 1 1 d D U . . . C4 C 0.4633(2) 0.2902(2) 0.33678(10) 0.0160(5) Uani 1 1 d . . . . . C5 C 0.5566(2) 0.3441(2) 0.32775(10) 0.0169(5) Uani 1 1 d D U . . . O3 O 0.80771(18) 0.4159(2) 0.37657(9) 0.0197(5) Uani 0.8278(16) 1 d D U P A 1 C6 C 0.7226(7) 0.4023(6) 0.3494(2) 0.0140(12) Uani 0.8278(16) 1 d D U P A 1 O4 O 0.6420(3) 0.3416(5) 0.3670(2) 0.0159(8) Uani 0.8278(16) 1 d D U P A 1 C6B C 0.731(4) 0.418(4) 0.3481(11) 0.015(3) Uani 0.1722(16) 1 d D U P A 2 H6B H 0.800314 0.440841 0.364908 0.018 Uiso 0.1722(16) 1 calc R U P A 2 C6C C 0.655(3) 0.356(5) 0.3649(16) 0.0159(8) Uani 0.1722(16) 1 d D U P A 2 H6C H 0.664094 0.322346 0.397977 0.019 Uiso 0.1722(16) 1 calc R U P A 2 C7 C 0.6761(2) 0.4401(2) 0.29698(10) 0.0147(5) Uani 1 1 d D U . . . C8 C 0.7245(2) 0.5085(2) 0.26540(10) 0.0141(5) Uani 1 1 d . . . . . C9 C 0.6721(2) 0.5484(2) 0.21760(10) 0.0140(5) Uani 1 1 d D U . . . C10 C 0.7165(3) 0.6127(3) 0.18096(14) 0.0141(9) Uani 0.9364(19) 1 d D U P A 1 H10 H 0.788393 0.637697 0.184358 0.017 Uiso 0.9364(19) 1 calc R U P A 1 C11 C 0.6375(3) 0.6319(6) 0.1401(2) 0.0169(11) Uani 0.9364(19) 1 d D U P A 1 H11 H 0.644868 0.672444 0.110007 0.020 Uiso 0.9364(19) 1 calc R U P A 1 O1C O 0.793(3) 0.679(3) 0.1869(13) 0.028(6) Uani 0.0636(19) 1 d D U P A 2 C10C C 0.709(4) 0.633(6) 0.184(2) 0.015(3) Uani 0.0636(19) 1 d D U P A 2 O2C O 0.627(4) 0.641(7) 0.143(2) 0.015(3) Uani 0.0636(19) 1 d D U P A 2 C12 C 0.5413(2) 0.5801(2) 0.15067(10) 0.0158(5) Uani 1 1 d D U . . . C13 C 0.4414(2) 0.5789(2) 0.11820(10) 0.0154(5) Uani 1 1 d . . . . . C14 C 0.3488(2) 0.5210(2) 0.12465(10) 0.0158(5) Uani 1 1 d D U . . . C15 C 0.2495(4) 0.5209(4) 0.08969(17) 0.0157(6) Uani 0.8278(16) 1 d . U P A 1 H15 H 0.235181 0.562494 0.058699 0.019 Uiso 0.8278(16) 1 calc R U P A 1 C16 C 0.1784(5) 0.4518(4) 0.10775(17) 0.0168(7) Uani 0.8278(16) 1 d . U P A 1 H16 H 0.107008 0.436217 0.091966 0.020 Uiso 0.8278(16) 1 calc R U P A 1 O3B O 0.2243(15) 0.5717(17) 0.0460(7) 0.026(4) Uani 0.1086(19) 1 d D U P A 2 C15B C 0.2508(19) 0.5247(19) 0.0861(7) 0.0157(6) Uani 0.1086(19) 1 d D U P A 2 O4B O 0.188(3) 0.4535(17) 0.1090(6) 0.0168(7) Uani 0.1086(19) 1 d D U P A 2 O3C O 0.098(2) 0.465(2) 0.0889(11) 0.0168(7) Uani 0.0636(19) 1 d D U P A 3 C15C C 0.190(3) 0.4728(17) 0.1088(7) 0.0168(7) Uani 0.0636(19) 1 d D U P A 3 O4C O 0.2597(18) 0.542(2) 0.0899(9) 0.0157(6) Uani 0.0636(19) 1 d D U P A 3 C17 C 0.2329(2) 0.4079(2) 0.15490(10) 0.0175(5) Uani 1 1 d D U . . . C18 C 0.1907(2) 0.3322(2) 0.18693(10) 0.0168(5) Uani 1 1 d . . . . . C19 C 0.4589(2) 0.2502(2) 0.38992(10) 0.0153(5) Uani 1 1 d . . . . . C20 C 0.3857(2) 0.2970(2) 0.41805(11) 0.0171(5) Uani 1 1 d . . . . . C21 C 0.3824(2) 0.2665(2) 0.46790(11) 0.0175(5) Uani 1 1 d . . . . . C22 C 0.4535(2) 0.1881(2) 0.49165(10) 0.0169(5) Uani 1 1 d . . . . . C23 C 0.5264(2) 0.1396(2) 0.46505(10) 0.0150(5) Uani 1 1 d . . . . . C24 C 0.5283(2) 0.1707(2) 0.41472(10) 0.0145(5) Uani 1 1 d . . . . . C25 C 0.8366(2) 0.5464(2) 0.28313(10) 0.0135(5) Uani 1 1 d . . . . . C26 C 0.9232(2) 0.4745(2) 0.28700(10) 0.0167(5) Uani 1 1 d . . . . . C27 C 1.0263(2) 0.5090(2) 0.30508(11) 0.0198(6) Uani 1 1 d . . . . . C28 C 1.0442(2) 0.6169(3) 0.32196(12) 0.0228(6) Uani 1 1 d . . . . . C29 C 0.9599(2) 0.6910(2) 0.31854(11) 0.0201(5) Uani 1 1 d . . . . . C30 C 0.8580(2) 0.6558(2) 0.29836(10) 0.0163(5) Uani 1 1 d . . . . . C31 C 0.4339(2) 0.6492(2) 0.07099(10) 0.0149(5) Uani 1 1 d . . . . . C32 C 0.4163(2) 0.6056(2) 0.02144(11) 0.0176(5) Uani 1 1 d . . . . . C33 C 0.4148(2) 0.6705(3) -0.02166(11) 0.0202(6) Uani 1 1 d . . . . . C34 C 0.4313(2) 0.7842(3) -0.01630(11) 0.0215(6) Uani 1 1 d . . . . . C35 C 0.4459(2) 0.8308(2) 0.03211(12) 0.0213(6) Uani 1 1 d . . . . . C36 C 0.4470(2) 0.7643(2) 0.07469(11) 0.0181(5) Uani 1 1 d . . . . . C37 C 0.0804(2) 0.2915(2) 0.16873(10) 0.0176(5) Uani 1 1 d . . . . . C38 C 0.0601(2) 0.1848(2) 0.14960(11) 0.0208(6) Uani 1 1 d . . . . . C39 C -0.0416(2) 0.1495(3) 0.12925(11) 0.0233(6) Uani 1 1 d . . . . . C40 C -0.1271(2) 0.2211(3) 0.12826(11) 0.0226(6) Uani 1 1 d . . . . . C41 C -0.1104(2) 0.3273(3) 0.14777(11) 0.0205(6) Uani 1 1 d . . . . . C42 C -0.0079(2) 0.3607(2) 0.16762(10) 0.0184(5) Uani 1 1 d . . . . . N1 N 0.34997(19) 0.3270(2) 0.25320(9) 0.0180(5) Uani 1 1 d . . . . . N2 N 0.57422(18) 0.3989(2) 0.28610(9) 0.0172(5) Uani 1 1 d . . . . . N3 N 0.56695(17) 0.5296(2) 0.19794(9) 0.0157(4) Uani 1 1 d . . . . . H3 H 0.522258 0.490995 0.213236 0.019 Uiso 1 1 calc R U . . . N4 N 0.33389(19) 0.45074(19) 0.16394(9) 0.0177(5) Uani 1 1 d . . . . . H4 H 0.382373 0.435628 0.190974 0.021 Uiso 1 1 calc R U . . . F1 F 0.31625(14) 0.37445(15) 0.39665(7) 0.0250(4) Uani 1 1 d . . . . . F2 F 0.31161(14) 0.31228(16) 0.49430(7) 0.0268(4) Uani 1 1 d . . . . . F3 F 0.45158(15) 0.15925(15) 0.54055(6) 0.0241(4) Uani 1 1 d . . . . . F4 F 0.59521(14) 0.06300(14) 0.48777(6) 0.0213(3) Uani 1 1 d . . . . . F5 F 0.59929(13) 0.12043(14) 0.39004(6) 0.0193(3) Uani 1 1 d . . . . . F6 F 0.90738(14) 0.36805(14) 0.27210(7) 0.0234(4) Uani 1 1 d . . . . . F7 F 1.10936(14) 0.43942(17) 0.30634(8) 0.0308(4) Uani 1 1 d . . . . . F8 F 1.14278(15) 0.65060(18) 0.34176(9) 0.0372(5) Uani 1 1 d . . . . . F9 F 0.97751(16) 0.79578(16) 0.33524(8) 0.0318(4) Uani 1 1 d . . . . . F10 F 0.77819(13) 0.72992(14) 0.29425(7) 0.0229(4) Uani 1 1 d . . . . . F11 F 0.40062(14) 0.49559(14) 0.01464(7) 0.0225(4) Uani 1 1 d . . . . . F12 F 0.40002(16) 0.62444(17) -0.06834(7) 0.0306(4) Uani 1 1 d . . . . . F13 F 0.43248(16) 0.84801(17) -0.05768(7) 0.0322(4) Uani 1 1 d . . . . . F14 F 0.45834(16) 0.94117(15) 0.03795(8) 0.0320(4) Uani 1 1 d . . . . . F15 F 0.46076(15) 0.81295(15) 0.12101(7) 0.0261(4) Uani 1 1 d . . . . . F16 F 0.14113(15) 0.11302(16) 0.15012(8) 0.0311(4) Uani 1 1 d . . . . . F17 F -0.05794(16) 0.04720(16) 0.10941(8) 0.0340(4) Uani 1 1 d . . . . . F18 F -0.22542(14) 0.18703(18) 0.10765(7) 0.0309(4) Uani 1 1 d . . . . . F19 F -0.19296(14) 0.39713(16) 0.14674(8) 0.0296(4) Uani 1 1 d . . . . . F20 F 0.00649(14) 0.46526(14) 0.18593(7) 0.0235(4) Uani 1 1 d . . . . . C43 C 0.7536(4) 0.3953(5) 0.5047(3) 0.0456(16) Uani 0.758(14) 1 d D U P B 1 H43A H 0.766093 0.427852 0.471685 0.055 Uiso 0.758(14) 1 calc R U P B 1 H43B H 0.800323 0.434710 0.532801 0.055 Uiso 0.758(14) 1 calc R U P B 1 Cl1 Cl 0.6185(6) 0.4155(10) 0.5112(7) 0.0497(9) Uani 0.758(14) 1 d D U P B 1 Cl2 Cl 0.78788(19) 0.2539(3) 0.5063(2) 0.0590(10) Uani 0.758(14) 1 d D U P B 1 C43B C 0.7453(15) 0.3978(14) 0.5348(12) 0.054(4) Uani 0.242(14) 1 d D U P B 2 H43C H 0.787447 0.445047 0.514719 0.064 Uiso 0.242(14) 1 calc R U P B 2 H43D H 0.763391 0.420870 0.571186 0.064 Uiso 0.242(14) 1 calc R U P B 2 Cl1B Cl 0.6092(18) 0.424(3) 0.514(2) 0.0497(9) Uani 0.242(14) 1 d D U P B 2 Cl2B Cl 0.7856(8) 0.2596(8) 0.5298(6) 0.057(2) Uani 0.242(14) 1 d D U P B 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 0.0163(12) 0.0196(13) 0.0145(11) 0.0024(10) 0.0020(9) 0.0016(10) O1 0.0149(11) 0.0303(14) 0.0217(12) 0.0097(10) -0.0004(9) -0.0082(10) C2 0.0115(16) 0.026(2) 0.016(2) 0.0002(14) -0.0039(14) 0.0027(16) O2 0.0118(13) 0.0233(18) 0.0129(16) 0.0061(11) -0.0012(11) -0.0052(15) O1B 0.025(7) 0.034(8) 0.026(7) 0.012(7) -0.004(6) -0.007(7) C2B 0.011(4) 0.024(4) 0.016(4) 0.005(4) 0.000(4) -0.003(4) O2B 0.0115(16) 0.026(2) 0.016(2) 0.0002(14) -0.0039(14) 0.0027(16) C2C 0.012(4) 0.025(4) 0.016(4) 0.003(4) -0.002(4) 0.000(4) C2D 0.013(4) 0.024(4) 0.016(4) 0.003(4) -0.001(4) -0.002(4) C3 0.0147(12) 0.0212(13) 0.0169(12) 0.0043(10) 0.0028(10) -0.0048(10) C4 0.0146(12) 0.0184(12) 0.0150(12) 0.0054(10) 0.0022(9) -0.0022(10) C5 0.0145(12) 0.0197(13) 0.0157(12) 0.0024(10) 0.0004(9) -0.0021(10) O3 0.0134(11) 0.0258(13) 0.0180(11) 0.0046(10) -0.0029(9) -0.0029(9) C6 0.011(2) 0.015(3) 0.0157(15) 0.0023(14) 0.0001(14) -0.0018(17) O4 0.0132(15) 0.020(2) 0.0142(11) 0.0077(11) 0.0019(11) -0.0024(11) C6B 0.011(5) 0.018(5) 0.017(5) 0.004(4) 0.005(4) -0.005(5) C6C 0.0132(15) 0.020(2) 0.0142(11) 0.0077(11) 0.0019(11) -0.0024(11) C7 0.0132(11) 0.0175(12) 0.0129(11) 0.0025(9) 0.0008(9) 0.0000(9) C8 0.0098(11) 0.0176(12) 0.0152(12) 0.0010(10) 0.0028(9) -0.0018(9) C9 0.0105(11) 0.0162(12) 0.0157(12) 0.0015(9) 0.0035(9) -0.0012(9) C10 0.0111(13) 0.0177(18) 0.0141(13) 0.0019(13) 0.0035(10) -0.0009(12) C11 0.0162(15) 0.019(2) 0.0160(15) 0.0029(14) 0.0029(12) -0.0005(15) O1C 0.027(11) 0.029(11) 0.029(11) -0.015(10) 0.007(10) 0.004(10) C10C 0.013(5) 0.018(5) 0.016(5) 0.001(5) 0.006(5) -0.001(5) O2C 0.014(5) 0.017(5) 0.014(5) 0.002(5) 0.002(5) 0.001(5) C12 0.0145(12) 0.0156(12) 0.0166(12) -0.0001(10) 0.0006(9) 0.0000(9) C13 0.0149(12) 0.0145(12) 0.0156(12) 0.0005(9) -0.0013(9) 0.0003(9) C14 0.0165(12) 0.0154(12) 0.0144(11) 0.0016(9) -0.0010(9) 0.0008(10) C15 0.0159(12) 0.0155(13) 0.0147(11) 0.0051(11) -0.0010(9) -0.0018(10) C16 0.0161(15) 0.0186(12) 0.0148(11) 0.0028(10) -0.0002(9) -0.0014(11) O3B 0.019(7) 0.031(8) 0.027(8) 0.003(7) -0.001(6) -0.003(7) C15B 0.0159(12) 0.0155(13) 0.0147(11) 0.0051(11) -0.0010(9) -0.0018(10) O4B 0.0161(15) 0.0186(12) 0.0148(11) 0.0028(10) -0.0002(9) -0.0014(11) O3C 0.0161(15) 0.0186(12) 0.0148(11) 0.0028(10) -0.0002(9) -0.0014(11) C15C 0.0161(15) 0.0186(12) 0.0148(11) 0.0028(10) -0.0002(9) -0.0014(11) O4C 0.0159(12) 0.0155(13) 0.0147(11) 0.0051(11) -0.0010(9) -0.0018(10) C17 0.0232(13) 0.0160(12) 0.0126(11) 0.0011(10) 0.0009(10) 0.0017(10) C18 0.0195(13) 0.0182(12) 0.0121(11) 0.0000(10) 0.0005(9) 0.0026(10) C19 0.0139(11) 0.0186(12) 0.0129(11) 0.0041(10) 0.0006(9) -0.0048(10) C20 0.0123(11) 0.0173(12) 0.0211(13) 0.0038(10) 0.0010(10) 0.0001(10) C21 0.0136(12) 0.0207(13) 0.0193(13) -0.0016(10) 0.0061(10) -0.0023(10) C22 0.0212(13) 0.0183(13) 0.0113(11) 0.0008(10) 0.0028(9) -0.0042(10) C23 0.0157(12) 0.0141(12) 0.0142(12) 0.0020(9) -0.0009(9) -0.0021(9) C24 0.0133(11) 0.0170(12) 0.0134(11) -0.0017(9) 0.0025(9) -0.0039(9) C25 0.0101(11) 0.0182(12) 0.0127(11) 0.0014(9) 0.0030(9) -0.0025(9) C26 0.0179(13) 0.0166(12) 0.0161(12) 0.0017(10) 0.0045(10) -0.0013(10) C27 0.0125(12) 0.0245(14) 0.0229(13) 0.0095(11) 0.0043(10) 0.0040(10) C28 0.0130(12) 0.0301(15) 0.0237(14) 0.0056(12) -0.0012(10) -0.0073(11) C29 0.0215(14) 0.0194(13) 0.0192(13) 0.0005(10) 0.0032(10) -0.0078(11) C30 0.0160(12) 0.0178(12) 0.0160(12) 0.0029(10) 0.0054(9) 0.0010(10) C31 0.0122(11) 0.0150(12) 0.0164(12) 0.0011(10) -0.0013(9) 0.0003(9) C32 0.0160(12) 0.0156(12) 0.0203(13) -0.0016(10) 0.0009(10) -0.0013(10) C33 0.0157(12) 0.0272(15) 0.0168(12) 0.0002(11) 0.0001(10) -0.0014(11) C34 0.0152(12) 0.0243(14) 0.0238(14) 0.0098(11) -0.0004(10) -0.0003(11) C35 0.0172(13) 0.0153(13) 0.0303(15) 0.0032(11) 0.0002(11) -0.0017(10) C36 0.0160(12) 0.0168(13) 0.0205(13) -0.0021(10) 0.0000(10) -0.0024(10) C37 0.0203(13) 0.0209(13) 0.0105(11) 0.0029(10) -0.0002(9) 0.0031(10) C38 0.0209(13) 0.0197(13) 0.0207(13) 0.0003(11) 0.0003(10) 0.0056(11) C39 0.0260(15) 0.0219(14) 0.0213(14) -0.0007(11) 0.0013(11) -0.0010(12) C40 0.0212(14) 0.0301(15) 0.0161(13) 0.0022(11) 0.0018(10) -0.0020(12) C41 0.0197(13) 0.0264(14) 0.0161(12) 0.0061(11) 0.0043(10) 0.0055(11) C42 0.0249(14) 0.0176(13) 0.0126(11) 0.0026(10) 0.0030(10) 0.0028(11) N1 0.0193(11) 0.0218(12) 0.0122(10) 0.0040(9) 0.0010(8) -0.0028(9) N2 0.0142(10) 0.0229(12) 0.0141(10) 0.0049(9) 0.0009(8) -0.0041(9) N3 0.0104(10) 0.0195(11) 0.0170(10) 0.0041(9) 0.0012(8) -0.0034(8) N4 0.0226(12) 0.0165(11) 0.0126(10) 0.0038(8) -0.0011(8) 0.0005(9) F1 0.0192(8) 0.0262(9) 0.0295(9) 0.0093(7) 0.0040(7) 0.0078(7) F2 0.0244(9) 0.0318(10) 0.0271(9) -0.0011(8) 0.0125(7) 0.0043(8) F3 0.0314(9) 0.0300(9) 0.0115(7) 0.0028(7) 0.0056(7) 0.0006(8) F4 0.0240(8) 0.0213(8) 0.0171(8) 0.0055(6) -0.0006(6) 0.0035(7) F5 0.0193(8) 0.0210(8) 0.0186(8) -0.0012(6) 0.0065(6) 0.0016(6) F6 0.0243(9) 0.0163(8) 0.0302(9) -0.0008(7) 0.0064(7) 0.0018(7) F7 0.0146(8) 0.0342(10) 0.0446(11) 0.0142(9) 0.0080(8) 0.0103(7) F8 0.0156(9) 0.0425(12) 0.0489(12) 0.0102(10) -0.0079(8) -0.0114(8) F9 0.0366(11) 0.0216(9) 0.0360(10) -0.0063(8) 0.0027(8) -0.0124(8) F10 0.0196(8) 0.0195(8) 0.0307(9) 0.0001(7) 0.0075(7) 0.0047(7) F11 0.0255(9) 0.0167(8) 0.0246(9) -0.0043(7) 0.0024(7) -0.0037(7) F12 0.0343(10) 0.0401(11) 0.0160(8) -0.0032(8) -0.0001(7) -0.0053(9) F13 0.0322(10) 0.0355(11) 0.0269(9) 0.0143(8) -0.0011(8) -0.0067(8) F14 0.0376(11) 0.0145(8) 0.0421(11) 0.0050(8) 0.0017(9) -0.0035(8) F15 0.0349(10) 0.0189(8) 0.0234(9) -0.0067(7) 0.0015(7) -0.0020(7) F16 0.0239(9) 0.0226(9) 0.0444(11) -0.0067(8) -0.0008(8) 0.0079(7) F17 0.0345(11) 0.0257(10) 0.0402(11) -0.0105(8) 0.0015(9) -0.0045(8) F18 0.0200(9) 0.0414(11) 0.0296(10) -0.0003(8) -0.0010(7) -0.0052(8) F19 0.0210(9) 0.0310(10) 0.0375(11) 0.0057(8) 0.0065(8) 0.0087(8) F20 0.0293(9) 0.0180(8) 0.0234(8) -0.0003(7) 0.0051(7) 0.0036(7) C43 0.036(3) 0.038(3) 0.060(4) 0.004(3) 0.001(3) -0.017(2) Cl1 0.0433(14) 0.031(2) 0.0701(19) -0.0053(15) -0.0044(18) -0.0064(10) Cl2 0.0282(7) 0.0521(11) 0.094(3) 0.0134(15) 0.0013(12) -0.0026(7) C43B 0.040(6) 0.043(6) 0.072(7) -0.005(7) -0.007(6) -0.005(5) Cl1B 0.0433(14) 0.031(2) 0.0701(19) -0.0053(15) -0.0044(18) -0.0064(10) Cl2B 0.055(3) 0.044(3) 0.070(5) -0.005(4) -0.002(4) 0.008(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' 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 O2B C1 N1 117.0(12) O2B C1 C18 117.2(12) N1 C1 C18 125.3(3) N1 C1 C2C 111(3) C18 C1 C2C 124(3) N1 C1 C2 108.7(3) C18 C1 C2 125.8(3) O1 C2 O2 121.9(4) O1 C2 C1 133.1(5) O2 C2 C1 105.0(4) C2 O2 C3 106.3(4) O1B C2B O2B 119.4(18) O1B C2B C3 130(2) O2B C2B C3 110.5(19) C1 O2B C2B 101(2) C2D C2C C1 104(5) C2D C2C H2C 127.8 C1 C2C H2C 127.8 C2C C2D C3 108(5) C2C C2D H2D 126.2 C3 C2D H2D 126.2 N1 C3 O2 113.9(3) N1 C3 C4 128.9(2) O2 C3 C4 117.2(3) N1 C3 C2D 109(3) C4 C3 C2D 121(3) N1 C3 C2B 104.9(11) C4 C3 C2B 125.9(12) C3 C4 C5 123.4(2) C3 C4 C19 118.2(2) C5 C4 C19 118.2(2) N2 C5 O4 114.5(3) N2 C5 C4 129.1(2) O4 C5 C4 116.4(3) N2 C5 C6C 105.5(19) C4 C5 C6C 125.4(19) O3 C6 O4 120.3(4) O3 C6 C7 133.9(6) O4 C6 C7 105.7(5) C5 O4 C6 105.5(4) C6C C6B C7 98(3) C6C C6B H6B 131.0 C7 C6B H6B 131.0 C6B C6C C5 114(3) C6B C6C H6C 122.9 C5 C6C H6C 122.9 N2 C7 C8 125.8(2) N2 C7 C6B 115.4(18) C8 C7 C6B 118.4(17) N2 C7 C6 107.5(4) C8 C7 C6 126.6(4) C7 C8 C9 123.4(2) C7 C8 C25 119.1(2) C9 C8 C25 117.4(2) N3 C9 C8 124.7(2) N3 C9 C10 107.6(2) C8 C9 C10 127.7(3) N3 C9 C10C 105.7(18) C8 C9 C10C 128.6(19) C11 C10 C9 107.9(3) C11 C10 H10 126.0 C9 C10 H10 126.0 C10 C11 C12 108.0(4) C10 C11 H11 126.0 C12 C11 H11 126.0 O1C C10C O2C 124(2) O1C C10C C9 130(4) O2C C10C C9 105(3) C12 O2C C10C 111(3) O2C C12 N3 108(2) O2C C12 C13 125(2) N3 C12 C13 127.0(2) N3 C12 C11 106.6(3) C13 C12 C11 126.4(3) C14 C13 C12 128.3(2) C14 C13 C31 116.3(2) C12 C13 C31 115.4(2) O4C C14 N4 115.0(14) O4C C14 C13 116.5(14) N4 C14 C13 128.4(2) N4 C14 C15 105.6(3) C13 C14 C15 126.0(3) N4 C14 C15B 109.6(13) C13 C14 C15B 122.0(13) C16 C15 C14 109.6(4) C16 C15 H15 125.2 C14 C15 H15 125.2 C15 C16 C17 106.1(5) C15 C16 H16 127.0 C17 C16 H16 127.0 O3B C15B O4B 125.8(18) O3B C15B C14 135(3) O4B C15B C14 99(2) C17 O4B C15B 117(3) O3C C15C O4C 121.9(19) O3C C15C C17 122(3) O4C C15C C17 116(2) C14 O4C C15C 99(2) N4 C17 O4B 104.1(16) N4 C17 C18 125.4(2) O4B C17 C18 130.6(16) N4 C17 C16 108.7(4) C18 C17 C16 126.0(4) N4 C17 C15C 99.0(13) C18 C17 C15C 135.3(14) C1 C18 C17 122.5(3) C1 C18 C37 120.7(2) C17 C18 C37 116.8(2) C24 C19 C20 116.8(2) C24 C19 C4 123.1(2) C20 C19 C4 120.0(2) F1 C20 C21 117.8(2) F1 C20 C19 120.2(2) C21 C20 C19 122.0(2) F2 C21 C20 121.1(3) F2 C21 C22 119.1(2) C20 C21 C22 119.7(2) F3 C22 C23 120.1(2) F3 C22 C21 119.9(2) C23 C22 C21 120.0(2) F4 C23 C22 120.3(2) F4 C23 C24 120.1(2) C22 C23 C24 119.6(2) F5 C24 C23 117.7(2) F5 C24 C19 120.4(2) C23 C24 C19 121.9(2) C30 C25 C26 117.1(2) C30 C25 C8 120.7(2) C26 C25 C8 122.2(2) F6 C26 C27 118.4(3) F6 C26 C25 119.6(2) C27 C26 C25 122.1(3) F7 C27 C28 119.5(3) F7 C27 C26 121.1(3) C28 C27 C26 119.4(3) F8 C28 C27 120.4(3) F8 C28 C29 119.6(3) C27 C28 C29 120.0(3) F9 C29 C30 120.6(3) F9 C29 C28 119.9(3) C30 C29 C28 119.5(3) F10 C30 C29 118.3(3) F10 C30 C25 119.9(2) C29 C30 C25 121.8(3) C32 C31 C36 115.9(2) C32 C31 C13 123.3(2) C36 C31 C13 120.8(2) F11 C32 C33 117.7(3) F11 C32 C31 119.5(2) C33 C32 C31 122.8(3) F12 C33 C32 120.5(3) F12 C33 C34 119.9(3) C32 C33 C34 119.5(3) F13 C34 C35 120.5(3) F13 C34 C33 120.2(3) C35 C34 C33 119.3(3) F14 C35 C36 119.7(3) F14 C35 C34 120.2(3) C36 C35 C34 120.1(3) F15 C36 C35 118.2(3) F15 C36 C31 119.5(3) C35 C36 C31 122.3(3) C38 C37 C42 116.4(3) C38 C37 C18 122.1(3) C42 C37 C18 121.4(3) F16 C38 C39 118.1(3) F16 C38 C37 119.7(3) C39 C38 C37 122.2(3) F17 C39 C38 120.7(3) F17 C39 C40 119.6(3) C38 C39 C40 119.7(3) F18 C40 C41 120.6(3) F18 C40 C39 119.5(3) C41 C40 C39 119.9(3) F19 C41 C40 120.1(3) F19 C41 C42 120.7(3) C40 C41 C42 119.2(3) F20 C42 C41 118.1(3) F20 C42 C37 119.3(3) C41 C42 C37 122.6(3) C3 N1 C1 106.0(2) C5 N2 C7 106.7(2) C9 N3 C12 109.9(2) C9 N3 H3 125.1 C12 N3 H3 125.1 C17 N4 C14 110.0(2) C17 N4 H4 125.0 C14 N4 H4 125.0 Cl2 C43 Cl1 111.8(5) Cl2 C43 H43A 109.3 Cl1 C43 H43A 109.3 Cl2 C43 H43B 109.3 Cl1 C43 H43B 109.3 H43A C43 H43B 107.9 Cl2B C43B Cl1B 115.7(15) Cl2B C43B H43C 108.4 Cl1B C43B H43C 108.4 Cl2B C43B H43D 108.4 Cl1B C43B H43D 108.4 H43C C43B H43D 107.4 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C1 O2B 1.337(17) C1 N1 1.365(3) C1 C18 1.385(4) C1 C2C 1.440(18) C1 C2 1.484(5) O1 C2 1.222(6) C2 O2 1.383(4) O2 C3 1.386(4) O1B C2B 1.201(17) C2B O2B 1.377(16) C2B C3 1.476(16) C2C C2D 1.36(2) C2C H2C 0.9500 C2D C3 1.440(18) C2D H2D 0.9500 C3 N1 1.338(3) C3 C4 1.393(4) C4 C5 1.403(4) C4 C19 1.492(3) C5 N2 1.331(3) C5 O4 1.370(4) C5 C6C 1.456(17) O3 C6 1.203(6) C6 O4 1.396(6) C6 C7 1.482(5) C6B C6C 1.36(2) C6B C7 1.437(17) C6B H6B 0.9500 C6C H6C 0.9500 C7 N2 1.368(3) C7 C8 1.384(4) C8 C9 1.408(4) C8 C25 1.492(3) C9 N3 1.367(3) C9 C10 1.424(4) C9 C10C 1.473(17) C10 C11 1.363(4) C10 H10 0.9500 C11 C12 1.437(4) C11 H11 0.9500 O1C C10C 1.199(17) C10C O2C 1.375(17) O2C C12 1.361(18) C12 N3 1.376(3) C12 C13 1.407(3) C13 C14 1.399(4) C13 C31 1.494(4) C14 O4C 1.355(17) C14 N4 1.374(3) C14 C15 1.432(5) C14 C15B 1.471(17) C15 C16 1.368(6) C15 H15 0.9500 C16 C17 1.420(5) C16 H16 0.9500 O3B C15B 1.197(17) C15B O4B 1.373(17) O4B C17 1.363(17) O3C C15C 1.198(17) C15C O4C 1.371(17) C15C C17 1.473(17) C17 N4 1.363(4) C17 C18 1.407(4) C18 C37 1.484(4) C19 C24 1.387(4) C19 C20 1.398(4) C20 F1 1.340(3) C20 C21 1.373(4) C21 F2 1.342(3) C21 C22 1.380(4) C22 F3 1.340(3) C22 C23 1.379(4) C23 F4 1.339(3) C23 C24 1.383(4) C24 F5 1.339(3) C25 C30 1.387(4) C25 C26 1.388(4) C26 F6 1.343(3) C26 C27 1.379(4) C27 F7 1.340(3) C27 C28 1.377(4) C28 F8 1.334(3) C28 C29 1.382(4) C29 F9 1.340(3) C29 C30 1.380(4) C30 F10 1.338(3) C31 C32 1.392(4) C31 C36 1.394(4) C32 F11 1.344(3) C32 C33 1.377(4) C33 F12 1.335(3) C33 C34 1.386(4) C34 F13 1.336(3) C34 C35 1.378(4) C35 F14 1.341(3) C35 C36 1.377(4) C36 F15 1.340(3) C37 C38 1.385(4) C37 C42 1.390(4) C38 F16 1.340(3) C38 C39 1.378(4) C39 F17 1.338(4) C39 C40 1.381(4) C40 F18 1.339(3) C40 C41 1.379(4) C41 F19 1.338(3) C41 C42 1.379(4) C42 F20 1.347(3) N3 H3 0.8800 N4 H4 0.8800 C43 Cl2 1.752(6) C43 Cl1 1.766(9) C43 H43A 0.9900 C43 H43B 0.9900 C43B Cl2B 1.748(15) C43B Cl1B 1.752(17) C43B H43C 0.9900 C43B H43D 0.9900 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 N1 C1 C2 O1 -176.6(7) C18 C1 C2 O1 6.5(11) N1 C1 C2 O2 2.6(6) C18 C1 C2 O2 -174.3(4) O1 C2 O2 C3 177.9(6) C1 C2 O2 C3 -1.4(6) N1 C1 O2B C2B 2(4) C18 C1 O2B C2B -171(3) O1B C2B O2B C1 -178(6) C3 C2B O2B C1 -4(5) N1 C1 C2C C2D 8.8(16) C18 C1 C2C C2D -179.6(10) C1 C2C C2D C3 0.0(2) C2 O2 C3 N1 -0.3(5) C2 O2 C3 C4 -179.9(4) C2C C2D C3 N1 -8.9(17) C2C C2D C3 C4 -177.6(8) O1B C2B C3 N1 178(6) O2B C2B C3 N1 6(5) O1B C2B C3 C4 -7(9) O2B C2B C3 C4 -180(3) N1 C3 C4 C5 -5.7(5) O2 C3 C4 C5 173.8(3) C2D C3 C4 C5 160(3) C2B C3 C4 C5 -179(4) N1 C3 C4 C19 168.0(3) O2 C3 C4 C19 -12.4(5) C2D C3 C4 C19 -26(3) C2B C3 C4 C19 -5(4) C3 C4 C5 N2 3.3(5) C19 C4 C5 N2 -170.5(3) C3 C4 C5 O4 -177.4(4) C19 C4 C5 O4 8.9(5) C3 C4 C5 C6C 180(3) C19 C4 C5 C6C 6(3) N2 C5 O4 C6 1.0(7) C4 C5 O4 C6 -178.5(5) O3 C6 O4 C5 178.7(8) C7 C6 O4 C5 0.3(8) C7 C6B C6C C5 -3(5) N2 C5 C6C C6B 2(5) C4 C5 C6C C6B -176(3) C6C C6B C7 N2 3(4) C6C C6B C7 C8 177(3) O3 C6 C7 N2 -179.5(10) O4 C6 C7 N2 -1.4(7) O3 C6 C7 C8 -2.1(14) O4 C6 C7 C8 176.1(4) N2 C7 C8 C9 2.4(4) C6B C7 C8 C9 -171(3) C6 C7 C8 C9 -174.6(6) N2 C7 C8 C25 179.9(3) C6B C7 C8 C25 7(3) C6 C7 C8 C25 2.9(6) C7 C8 C9 N3 3.5(4) C25 C8 C9 N3 -174.1(2) C7 C8 C9 C10 -175.5(3) C25 C8 C9 C10 6.9(4) C7 C8 C9 C10C 171(5) C25 C8 C9 C10C -7(5) N3 C9 C10 C11 0.3(5) C8 C9 C10 C11 179.4(4) C9 C10 C11 C12 0.3(6) N3 C9 C10C O1C 177(8) C8 C9 C10C O1C 7(12) N3 C9 C10C O2C -10(7) C8 C9 C10C O2C -179(5) O1C C10C O2C C12 -180(8) C9 C10C O2C C12 7(9) C10C O2C C12 N3 0(8) C10C O2C C12 C13 174(5) C10 C11 C12 N3 -0.8(6) C10 C11 C12 C13 -179.2(3) O2C C12 C13 C14 -178(5) N3 C12 C13 C14 -4.9(5) C11 C12 C13 C14 173.3(5) O2C C12 C13 C31 2(5) N3 C12 C13 C31 174.9(3) C11 C12 C13 C31 -6.9(5) C12 C13 C14 O4C 174.1(9) C31 C13 C14 O4C -5.7(9) C12 C13 C14 N4 -0.6(5) C31 C13 C14 N4 179.6(3) C12 C13 C14 C15 -178.6(3) C31 C13 C14 C15 1.7(4) C12 C13 C14 C15B -177.6(6) C31 C13 C14 C15B 2.6(7) N4 C14 C15 C16 -0.5(4) C13 C14 C15 C16 177.8(3) C14 C15 C16 C17 0.4(4) N4 C14 C15B O3B -179.7(5) C13 C14 C15B O3B -2.2(5) N4 C14 C15B O4B 0.3(4) C13 C14 C15B O4B 177.8(4) O3B C15B O4B C17 -180.0(4) C14 C15B O4B C17 0.0(2) N4 C14 O4C C15C -4.2(5) C13 C14 O4C C15C -179.7(4) O3C C15C O4C C14 180.0(3) C17 C15C O4C C14 0.0(2) C15B O4B C17 N4 -0.3(5) C15B O4B C17 C18 -179.0(4) C15 C16 C17 N4 -0.1(4) C15 C16 C17 C18 -179.6(3) O3C C15C C17 N4 -176.0(5) O4C C15C C17 N4 4.0(5) O3C C15C C17 C18 -2.4(6) O4C C15C C17 C18 177.6(5) O2B C1 C18 C17 172(2) N1 C1 C18 C17 -0.1(5) C2C C1 C18 C17 -170(3) C2 C1 C18 C17 176.4(4) O2B C1 C18 C37 -8(2) N1 C1 C18 C37 179.4(3) C2C C1 C18 C37 9(3) C2 C1 C18 C37 -4.1(6) N4 C17 C18 C1 2.4(4) O4B C17 C18 C1 -179.1(7) C16 C17 C18 C1 -178.1(3) C15C C17 C18 C1 -169.9(10) N4 C17 C18 C37 -177.1(3) O4B C17 C18 C37 1.4(8) C16 C17 C18 C37 2.4(5) C15C C17 C18 C37 10.6(10) C3 C4 C19 C24 123.9(3) C5 C4 C19 C24 -62.0(4) C3 C4 C19 C20 -59.3(4) C5 C4 C19 C20 114.8(3) C24 C19 C20 F1 179.9(2) C4 C19 C20 F1 2.9(4) C24 C19 C20 C21 0.2(4) C4 C19 C20 C21 -176.8(3) F1 C20 C21 F2 0.3(4) C19 C20 C21 F2 -179.9(2) F1 C20 C21 C22 -179.1(2) C19 C20 C21 C22 0.6(4) F2 C21 C22 F3 -0.4(4) C20 C21 C22 F3 179.0(2) F2 C21 C22 C23 179.6(2) C20 C21 C22 C23 -1.0(4) F3 C22 C23 F4 0.4(4) C21 C22 C23 F4 -179.6(2) F3 C22 C23 C24 -179.5(2) C21 C22 C23 C24 0.5(4) F4 C23 C24 F5 1.0(4) C22 C23 C24 F5 -179.1(2) F4 C23 C24 C19 -179.6(2) C22 C23 C24 C19 0.3(4) C20 C19 C24 F5 178.7(2) C4 C19 C24 F5 -4.3(4) C20 C19 C24 C23 -0.7(4) C4 C19 C24 C23 176.3(2) C7 C8 C25 C30 -107.4(3) C9 C8 C25 C30 70.3(3) C7 C8 C25 C26 70.2(3) C9 C8 C25 C26 -112.1(3) C30 C25 C26 F6 -179.1(2) C8 C25 C26 F6 3.2(4) C30 C25 C26 C27 0.0(4) C8 C25 C26 C27 -177.7(3) F6 C26 C27 F7 2.1(4) C25 C26 C27 F7 -177.0(2) F6 C26 C27 C28 -178.1(2) C25 C26 C27 C28 2.8(4) F7 C27 C28 F8 -3.2(4) C26 C27 C28 F8 177.0(3) F7 C27 C28 C29 176.9(3) C26 C27 C28 C29 -2.9(4) F8 C28 C29 F9 -0.2(4) C27 C28 C29 F9 179.7(3) F8 C28 C29 C30 -179.6(3) C27 C28 C29 C30 0.3(4) F9 C29 C30 F10 2.3(4) C28 C29 C30 F10 -178.3(2) F9 C29 C30 C25 -176.8(2) C28 C29 C30 C25 2.6(4) C26 C25 C30 F10 178.2(2) C8 C25 C30 F10 -4.1(4) C26 C25 C30 C29 -2.7(4) C8 C25 C30 C29 175.0(2) C14 C13 C31 C32 -64.4(4) C12 C13 C31 C32 115.8(3) C14 C13 C31 C36 117.1(3) C12 C13 C31 C36 -62.7(3) C36 C31 C32 F11 -178.6(2) C13 C31 C32 F11 2.9(4) C36 C31 C32 C33 1.8(4) C13 C31 C32 C33 -176.7(3) F11 C32 C33 F12 -1.2(4) C31 C32 C33 F12 178.5(3) F11 C32 C33 C34 -179.6(3) C31 C32 C33 C34 0.1(4) F12 C33 C34 F13 0.0(4) C32 C33 C34 F13 178.5(3) F12 C33 C34 C35 179.7(3) C32 C33 C34 C35 -1.9(4) F13 C34 C35 F14 2.0(4) C33 C34 C35 F14 -177.7(3) F13 C34 C35 C36 -178.5(3) C33 C34 C35 C36 1.8(4) F14 C35 C36 F15 -0.1(4) C34 C35 C36 F15 -179.6(3) F14 C35 C36 C31 179.6(3) C34 C35 C36 C31 0.1(4) C32 C31 C36 F15 177.8(2) C13 C31 C36 F15 -3.6(4) C32 C31 C36 C35 -1.9(4) C13 C31 C36 C35 176.7(3) C1 C18 C37 C38 -73.7(4) C17 C18 C37 C38 105.8(3) C1 C18 C37 C42 109.6(3) C17 C18 C37 C42 -70.9(3) C42 C37 C38 F16 -179.1(2) C18 C37 C38 F16 4.1(4) C42 C37 C38 C39 1.7(4) C18 C37 C38 C39 -175.2(3) F16 C38 C39 F17 -1.7(4) C37 C38 C39 F17 177.6(3) F16 C38 C39 C40 179.8(3) C37 C38 C39 C40 -1.0(5) F17 C39 C40 F18 0.3(4) C38 C39 C40 F18 178.9(3) F17 C39 C40 C41 -178.8(3) C38 C39 C40 C41 -0.2(4) F18 C40 C41 F19 0.7(4) C39 C40 C41 F19 179.8(3) F18 C40 C41 C42 -178.5(3) C39 C40 C41 C42 0.6(4) F19 C41 C42 F20 0.1(4) C40 C41 C42 F20 179.3(2) F19 C41 C42 C37 -179.0(2) C40 C41 C42 C37 0.1(4) C38 C37 C42 F20 179.6(2) C18 C37 C42 F20 -3.5(4) C38 C37 C42 C41 -1.2(4) C18 C37 C42 C41 175.6(3) O2 C3 N1 C1 2.0(4) C4 C3 N1 C1 -178.4(3) C2D C3 N1 C1 14(3) C2B C3 N1 C1 -4(3) O2B C1 N1 C3 2(2) C18 C1 N1 C3 174.2(3) C2C C1 N1 C3 -14(3) C2 C1 N1 C3 -2.8(4) O4 C5 N2 C7 -1.9(5) C4 C5 N2 C7 177.5(3) C6C C5 N2 C7 0(3) C8 C7 N2 C5 -175.6(3) C6B C7 N2 C5 -2(3) C6 C7 N2 C5 1.9(5) C8 C9 N3 C12 -180.0(3) C10 C9 N3 C12 -0.8(3) C10C C9 N3 C12 10(4) O2C C12 N3 C9 -7(5) C13 C12 N3 C9 179.4(3) C11 C12 N3 C9 1.0(4) O4B C17 N4 C14 0.6(6) C18 C17 N4 C14 179.3(3) C16 C17 N4 C14 -0.2(4) C15C C17 N4 C14 -6.2(7) O4C C14 N4 C17 7.3(9) C13 C14 N4 C17 -177.8(3) C15 C14 N4 C17 0.4(3) C15B C14 N4 C17 -0.6(6)