data_yi1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C28 H22 Br Cl O4 S' _chemical_formula_sum 'C28 H22 Br Cl O4 S' _chemical_formula_weight 569.88 _chemical_absolute_configuration ad 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' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1) loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 9.6294(5) _cell_length_b 29.9291(15) _cell_length_c 9.7605(5) _cell_angle_alpha 90.00 _cell_angle_beta 116.237(2) _cell_angle_gamma 90.00 _cell_volume 2523.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9966 _cell_measurement_theta_min 2.33 _cell_measurement_theta_max 27.95 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.500 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1160 _exptl_absorpt_coefficient_mu 1.851 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5247 _exptl_absorpt_correction_T_max 0.6067 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker X8 APEX II diffractometer' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25779 _diffrn_reflns_av_R_equivalents 0.0212 _diffrn_reflns_av_sigmaI/netI 0.0508 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.36 _diffrn_reflns_theta_max 28.28 _reflns_number_total 10270 _reflns_number_gt 8706 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT+' _computing_data_reduction 'Bruker SAINT+' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.022(4) _refine_ls_number_reflns 10270 _refine_ls_number_parameters 770 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0391 _refine_ls_R_factor_gt 0.0287 _refine_ls_wR_factor_ref 0.0670 _refine_ls_wR_factor_gt 0.0640 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.015 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _iucr_refine_instructions_details ; TITL yi1 in P2(1) CELL 0.71073 9.6294 29.9291 9.7605 90.000 116.237 90.000 ZERR 4.00 0.0005 0.0015 0.0005 0.000 0.002 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H O S CL BR UNIT 112 88 16 4 4 4 TEMP -100 SIZE 0.300 0.350 0.400 L.S. 8 SHEL 100 .75 TWIN ACTA WPDB WGHT 0.024700 BASF 0.02242 FVAR 0.19979 BR1 6 0.546499 0.752613 0.485894 11.00000 0.06881 0.03444 = 0.06773 -0.00549 0.04400 0.00312 BR2 6 -0.257079 1.112221 1.316890 11.00000 0.09209 0.03848 = 0.08125 0.00236 0.05983 0.01283 CL1 5 0.581280 0.693519 0.839804 11.00000 0.05626 0.04988 = 0.07513 0.01932 0.04365 0.02071 CL2 5 0.075348 1.179667 1.301178 11.00000 0.10883 0.08468 = 0.08476 -0.05372 0.06465 -0.04005 S1 4 0.351305 0.927744 0.727524 11.00000 0.02499 0.02357 = 0.02954 -0.00009 0.00875 -0.00303 S2 4 -0.034241 0.935511 1.109165 11.00000 0.03039 0.02456 = 0.02523 0.00440 0.00922 -0.00080 O1 3 0.228526 0.913000 0.787663 11.00000 0.02975 0.02949 = 0.02428 -0.00082 0.01088 -0.00453 O2 3 0.477069 0.942842 0.863629 11.00000 0.03177 0.03540 = 0.03862 -0.00756 0.00697 -0.00759 O3 3 0.280039 0.957663 0.602441 11.00000 0.03192 0.02833 = 0.03770 0.00769 0.01451 0.00034 O4 3 -0.242387 0.913451 0.330974 11.00000 0.03192 0.04222 = 0.02439 0.00466 0.00963 -0.00449 O5 3 0.028337 0.949749 0.989247 11.00000 0.02432 0.03192 = 0.03053 0.00534 0.01220 0.00007 O6 3 -0.164537 0.906806 1.037256 11.00000 0.03895 0.03012 = 0.03045 0.00176 0.01433 -0.00745 O7 3 0.102585 0.919082 1.232854 11.00000 0.04027 0.03749 = 0.03226 0.00973 0.00784 0.00709 O8 3 -0.427237 0.949766 0.517570 11.00000 0.02462 0.04134 = 0.03056 0.00269 0.00680 -0.00518 C1 1 0.401112 0.878329 0.665060 11.00000 0.02500 0.02202 = 0.03075 0.00258 0.01422 -0.00299 C2 1 0.315926 0.865276 0.514888 11.00000 0.03041 0.03173 = 0.02668 0.00486 0.00814 0.00269 H2 2 0.232712 0.881346 0.450122 11.00000 0.02408 C3 1 0.359168 0.827588 0.462733 11.00000 0.04018 0.03610 = 0.02979 -0.00486 0.01270 -0.00636 H3 2 0.300215 0.820713 0.369681 11.00000 0.03103 C4 1 0.485568 0.803774 0.560359 11.00000 0.04135 0.02452 = 0.04607 0.00164 0.02925 -0.00240 C5 1 0.571172 0.815991 0.711424 11.00000 0.02666 0.02936 = 0.03965 0.00893 0.01614 0.00221 H5 2 0.653241 0.801617 0.775019 11.00000 0.03421 C6 1 0.528451 0.854020 0.764635 11.00000 0.02468 0.02888 = 0.02728 0.00240 0.00956 -0.00549 H6 2 0.583991 0.863187 0.864953 11.00000 0.02327 C7 1 0.085441 0.892997 0.690702 11.00000 0.02611 0.02600 = 0.02634 -0.00357 0.01528 -0.00018 C8 1 -0.011693 0.912356 0.553557 11.00000 0.02892 0.02618 = 0.03061 0.00188 0.01842 -0.00180 H8 2 0.020759 0.937659 0.524195 11.00000 0.03073 C9 1 -0.154359 0.892359 0.465586 11.00000 0.02815 0.03399 = 0.02723 -0.00109 0.01468 0.00238 C10 1 -0.197678 0.854619 0.518626 11.00000 0.02705 0.03177 = 0.03241 -0.00254 0.01269 -0.00382 H10 2 -0.292269 0.841093 0.458709 11.00000 0.03878 C11 1 -0.097683 0.836615 0.658595 11.00000 0.04074 0.03093 = 0.03808 0.00185 0.02363 -0.00243 H11 2 -0.128190 0.808370 0.694864 11.00000 0.04383 C12 1 0.047384 0.854625 0.748137 11.00000 0.03063 0.02433 = 0.02986 0.00123 0.01685 0.00431 C13 1 0.157947 0.833372 0.898054 11.00000 0.03863 0.02301 = 0.02709 0.00080 0.01320 0.00107 H13 2 0.215754 0.855901 0.950363 11.00000 0.02076 C14 1 0.262781 0.798195 0.877721 11.00000 0.03202 0.02380 = 0.03284 0.00466 0.01816 -0.00202 C15 1 0.220831 0.774168 0.745140 11.00000 0.03105 0.03116 = 0.03769 0.00447 0.01609 -0.00125 H15 2 0.122698 0.777619 0.662113 11.00000 0.03800 C16 1 0.315848 0.740959 0.732750 11.00000 0.04206 0.03017 = 0.03824 0.00102 0.02157 0.00011 H16 2 0.286350 0.724696 0.638698 11.00000 0.04518 C17 1 0.456203 0.733313 0.856683 11.00000 0.03654 0.03118 = 0.04889 0.01295 0.02544 0.00591 C18 1 0.501495 0.756052 0.989512 11.00000 0.02735 0.04239 = 0.04561 0.01515 0.01094 0.00383 H18 2 0.596001 0.750008 1.073165 11.00000 0.04442 C19 1 0.404543 0.788695 0.999952 11.00000 0.03625 0.03540 = 0.03056 0.00497 0.01014 -0.00171 H19 2 0.442259 0.800719 1.090941 11.00000 0.03905 C20 1 -0.378186 0.890419 0.224971 11.00000 0.03185 0.06124 = 0.03174 -0.00255 0.00673 -0.01027 AFIX 137 H20A 2 -0.348095 0.861924 0.196409 11.00000 -1.50000 H20B 2 -0.431993 0.908817 0.133451 11.00000 -1.50000 H20C 2 -0.447207 0.884787 0.272665 11.00000 -1.50000 AFIX 0 C21 1 0.078487 0.816496 0.989012 11.00000 0.04732 0.03381 = 0.03425 0.00319 0.02273 0.00736 H21 2 0.019271 0.837441 1.015961 11.00000 0.05022 C22 1 0.080726 0.775488 1.038619 11.00000 0.04440 0.03350 = 0.04035 -0.00246 0.02424 -0.00125 H22 2 0.133666 0.754062 1.009612 11.00000 0.05820 C23 1 0.015412 0.759336 1.140315 11.00000 0.03819 0.03521 = 0.02810 -0.00062 0.01485 -0.00414 C24 1 0.020450 0.714276 1.170265 11.00000 0.07669 0.03566 = 0.06158 0.00113 0.04560 -0.00180 AFIX 43 H24 2 0.063308 0.694634 1.122567 11.00000 -1.20000 AFIX 0 C25 1 -0.034822 0.696734 1.267437 11.00000 0.08181 0.04540 = 0.06643 0.01520 0.04426 -0.00413 AFIX 43 H25 2 -0.029081 0.665511 1.286705 11.00000 -1.20000 AFIX 0 C26 1 -0.097930 0.724652 1.335788 11.00000 0.05369 0.08052 = 0.03855 0.01719 0.02703 -0.00810 AFIX 43 H26 2 -0.136792 0.712890 1.402445 11.00000 -1.20000 AFIX 0 C27 1 -0.104679 0.768494 1.308431 11.00000 0.05408 0.07361 = 0.04178 -0.00808 0.02950 0.00044 H27 2 -0.144042 0.789224 1.348859 11.00000 0.04674 C28 1 -0.048142 0.786875 1.210863 11.00000 0.04678 0.04040 = 0.04478 0.00154 0.02040 0.00271 H28 2 -0.056149 0.816529 1.185666 11.00000 0.05921 C29 1 -0.091819 0.985672 1.162005 11.00000 0.03046 0.02677 = 0.02420 0.00219 0.01236 -0.00437 C30 1 -0.242488 1.000130 1.080580 11.00000 0.03121 0.03306 = 0.03361 0.00269 0.00841 -0.00475 H30 2 -0.309756 0.981663 0.998996 11.00000 0.02697 C31 1 -0.290239 1.038282 1.126250 11.00000 0.03591 0.03607 = 0.05012 0.00922 0.02172 0.00456 H31 2 -0.393649 1.046788 1.063651 11.00000 0.04059 C32 1 -0.186794 1.060759 1.253603 11.00000 0.04958 0.03041 = 0.04137 0.00575 0.03009 -0.00017 C33 1 -0.036027 1.047085 1.334146 11.00000 0.04776 0.03707 = 0.02854 -0.00261 0.02083 -0.00837 H33 2 0.025791 1.061327 1.418793 11.00000 0.02454 C34 1 0.012815 1.008934 1.288186 11.00000 0.03204 0.03452 = 0.02617 0.00461 0.01212 -0.00297 H34 2 0.115417 0.996868 1.345527 11.00000 0.03116 C35 1 -0.067703 0.970212 0.846577 11.00000 0.02534 0.02784 = 0.02344 0.00178 0.01191 0.00345 C36 1 -0.205196 0.950585 0.749317 11.00000 0.03053 0.02266 = 0.03200 -0.00067 0.01936 -0.00140 H36 2 -0.240167 0.921453 0.767613 11.00000 0.02220 C37 1 -0.290645 0.970452 0.607896 11.00000 0.02667 0.02779 = 0.02783 -0.00295 0.01406 -0.00174 C38 1 -0.234230 1.007790 0.565381 11.00000 0.03042 0.03527 = 0.02631 0.00108 0.01256 0.00175 H38 2 -0.288403 1.022300 0.461556 11.00000 0.02472 C39 1 -0.094192 1.025529 0.666226 11.00000 0.04038 0.02774 = 0.03744 0.00335 0.02130 -0.00485 H39 2 -0.054339 1.048860 0.641463 11.00000 0.03938 C40 1 -0.006162 1.007818 0.811363 11.00000 0.02848 0.02376 = 0.03250 -0.00243 0.01438 -0.00143 C41 1 0.144945 1.029235 0.923921 11.00000 0.03128 0.02588 = 0.03812 0.00427 0.01148 -0.00439 H41 2 0.209579 1.008687 0.999991 11.00000 0.03978 C42 1 0.120358 1.065128 1.021555 11.00000 0.03772 0.02968 = 0.02612 0.00402 0.01450 -0.01065 C43 1 -0.019240 1.087113 0.979575 11.00000 0.03827 0.03294 = 0.02776 -0.00009 0.01404 -0.01021 H43 2 -0.108278 1.080190 0.884994 11.00000 0.04158 C44 1 -0.033456 1.121755 1.066727 11.00000 0.05562 0.03439 = 0.03944 -0.00174 0.02839 -0.00948 H44 2 -0.131967 1.137954 1.022698 11.00000 0.05191 C45 1 0.092601 1.134754 1.195626 11.00000 0.06896 0.04945 = 0.04207 -0.01379 0.03857 -0.02459 C46 1 0.231743 1.113176 1.244146 11.00000 0.06029 0.06373 = 0.02945 -0.01321 0.01883 -0.03415 H46 2 0.325122 1.120747 1.340833 11.00000 0.04343 C47 1 0.244778 1.078564 1.157510 11.00000 0.03718 0.05423 = 0.03526 0.00589 0.01154 -0.01394 H47 2 0.334878 1.065060 1.185807 11.00000 0.04154 C48 1 -0.529500 0.971922 0.380243 11.00000 0.03015 0.04769 = 0.03771 0.00554 0.00727 -0.00034 AFIX 137 H48A 2 -0.556253 1.001422 0.405152 11.00000 -1.50000 H48B 2 -0.623947 0.954146 0.327879 11.00000 -1.50000 H48C 2 -0.478482 0.975403 0.313449 11.00000 -1.50000 AFIX 0 C49 1 0.238892 1.045835 0.844027 11.00000 0.02767 0.02544 = 0.04749 -0.00450 0.01639 -0.00126 H49 2 0.261668 1.024902 0.799035 11.00000 0.07292 C50 1 0.295473 1.086120 0.852700 11.00000 0.04009 0.02735 = 0.04016 -0.00429 0.02133 -0.00056 H50 2 0.274121 1.106395 0.907005 11.00000 0.03408 C51 1 0.396166 1.101951 0.784143 11.00000 0.03030 0.02658 = 0.03325 0.00059 0.01337 -0.00043 C52 1 0.458129 1.144378 0.819968 11.00000 0.04911 0.02944 = 0.04343 -0.00166 0.02668 -0.00360 H52 2 0.446497 1.163182 0.894731 11.00000 0.03989 C53 1 0.559808 1.160603 0.765459 11.00000 0.05199 0.03714 = 0.05108 0.00325 0.02616 -0.00981 H53 2 0.599428 1.187350 0.787259 11.00000 0.04971 C54 1 0.599057 1.134582 0.673554 11.00000 0.04066 0.05235 = 0.05051 0.00640 0.02753 -0.00276 AFIX 43 H54A 2 0.667575 1.145591 0.635193 11.00000 -1.20000 AFIX 0 C55 1 0.538853 1.092406 0.636951 11.00000 0.05242 0.05512 = 0.05920 -0.00634 0.03665 0.00433 H55 2 0.559360 1.076015 0.569795 11.00000 0.05560 C56 1 0.437938 1.075552 0.690760 11.00000 0.04591 0.03417 = 0.06248 -0.00992 0.03333 -0.00377 H56 2 0.407153 1.044008 0.673613 11.00000 0.05432 HKLF 4 REM yi1 in P2(1) REM R1 = 0.0287 for 8706 Fo > 4sig(Fo) and 0.0391 for all 10270 data REM 770 parameters refined using 1 restraints END WGHT 0.0197 0.0000 REM Highest difference peak 0.486, deepest hole -0.393, 1-sigma level 0.043 Q1 1 0.1602 1.1579 1.3712 11.00000 0.05 0.49 Q2 1 -0.2951 1.0962 1.2507 11.00000 0.05 0.30 Q3 1 -0.0726 0.9626 1.1392 11.00000 0.05 0.28 Q4 1 0.3778 0.8990 0.6924 11.00000 0.05 0.27 Q5 1 0.6477 0.7136 0.8941 11.00000 0.05 0.25 Q6 1 0.4614 0.7372 0.4355 11.00000 0.05 0.25 Q7 1 -0.3144 1.1290 1.2360 11.00000 0.05 0.24 Q8 1 0.0445 0.7935 0.9339 11.00000 0.05 0.23 Q9 1 -0.2395 1.1356 1.2800 11.00000 0.05 0.23 Q10 1 0.0370 0.7993 1.0656 11.00000 0.05 0.21 Q11 1 0.5440 1.1167 0.6432 11.00000 0.05 0.20 Q12 1 0.4906 0.7776 0.4404 11.00000 0.05 0.19 Q13 1 -0.1623 0.8557 0.6005 11.00000 0.05 0.19 Q14 1 0.5174 0.7246 0.5039 11.00000 0.05 0.19 Q15 1 0.0527 0.8950 0.6056 11.00000 0.05 0.19 Q16 1 -0.1352 1.0048 0.5906 11.00000 0.05 0.19 Q17 1 0.2748 0.9200 0.7654 11.00000 0.05 0.19 Q18 1 0.7598 0.7586 1.1402 11.00000 0.05 0.19 Q19 1 0.4136 0.9486 0.8024 11.00000 0.05 0.18 Q20 1 -0.0719 0.7693 1.1150 11.00000 0.05 0.18 ; 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.54650(3) 0.752613(9) 0.48589(3) 0.05193(8) Uani 1 1 d . . . Br2 Br -0.25708(4) 1.112221(10) 1.31689(4) 0.06273(10) Uani 1 1 d . . . Cl1 Cl 0.58128(8) 0.69352(3) 0.83980(9) 0.05507(19) Uani 1 1 d . . . Cl2 Cl 0.07535(12) 1.17967(4) 1.30118(11) 0.0847(3) Uani 1 1 d . . . S1 S 0.35131(6) 0.927744(19) 0.72752(6) 0.02724(12) Uani 1 1 d . . . S2 S -0.03424(6) 0.935511(19) 1.10917(6) 0.02785(12) Uani 1 1 d . . . O1 O 0.22853(17) 0.91300(5) 0.78766(16) 0.0282(3) Uani 1 1 d . . . O2 O 0.47707(18) 0.94284(6) 0.86363(18) 0.0384(4) Uani 1 1 d . . . O3 O 0.28004(17) 0.95766(5) 0.60244(17) 0.0330(4) Uani 1 1 d . . . O4 O -0.24239(17) 0.91345(6) 0.33097(16) 0.0339(4) Uani 1 1 d . . . O5 O 0.02834(16) 0.94975(6) 0.98925(17) 0.0289(4) Uani 1 1 d . . . O6 O -0.16454(18) 0.90681(6) 1.03726(17) 0.0335(4) Uani 1 1 d . . . O7 O 0.10258(19) 0.91908(6) 1.23285(18) 0.0397(4) Uani 1 1 d . . . O8 O -0.42724(16) 0.94977(6) 0.51757(17) 0.0342(4) Uani 1 1 d . . . C1 C 0.4011(2) 0.87833(7) 0.6651(2) 0.0252(5) Uani 1 1 d . . . C2 C 0.3159(3) 0.86528(8) 0.5149(3) 0.0312(5) Uani 1 1 d . . . H2 H 0.233(3) 0.8813(8) 0.450(3) 0.024(6) Uiso 1 1 d . . . C3 C 0.3592(3) 0.82759(9) 0.4627(3) 0.0364(6) Uani 1 1 d . . . H3 H 0.300(3) 0.8207(9) 0.370(3) 0.031(7) Uiso 1 1 d . . . C4 C 0.4856(3) 0.80377(8) 0.5604(3) 0.0337(5) Uani 1 1 d . . . C5 C 0.5712(3) 0.81599(8) 0.7114(3) 0.0313(5) Uani 1 1 d . . . H5 H 0.653(3) 0.8016(10) 0.775(3) 0.034(7) Uiso 1 1 d . . . C6 C 0.5285(3) 0.85402(8) 0.7646(3) 0.0277(5) Uani 1 1 d . . . H6 H 0.584(3) 0.8632(8) 0.865(3) 0.023(6) Uiso 1 1 d . . . C7 C 0.0854(2) 0.89300(8) 0.6907(2) 0.0248(4) Uani 1 1 d . . . C8 C -0.0117(2) 0.91236(8) 0.5536(2) 0.0266(5) Uani 1 1 d . . . H8 H 0.021(3) 0.9377(9) 0.524(3) 0.031(6) Uiso 1 1 d . . . C9 C -0.1544(2) 0.89236(8) 0.4656(2) 0.0289(5) Uani 1 1 d . . . C10 C -0.1977(3) 0.85462(9) 0.5186(3) 0.0306(5) Uani 1 1 d . . . H10 H -0.292(3) 0.8411(9) 0.459(3) 0.039(7) Uiso 1 1 d . . . C11 C -0.0977(3) 0.83661(9) 0.6586(3) 0.0343(5) Uani 1 1 d . . . H11 H -0.128(3) 0.8084(10) 0.695(3) 0.044(7) Uiso 1 1 d . . . C12 C 0.0474(2) 0.85463(8) 0.7481(2) 0.0270(5) Uani 1 1 d . . . C13 C 0.1579(3) 0.83337(8) 0.8981(3) 0.0301(5) Uani 1 1 d . . . H13 H 0.216(3) 0.8559(8) 0.950(3) 0.021(6) Uiso 1 1 d . . . C14 C 0.2628(3) 0.79819(8) 0.8777(3) 0.0282(5) Uani 1 1 d . . . C15 C 0.2208(3) 0.77417(8) 0.7451(3) 0.0330(5) Uani 1 1 d . . . H15 H 0.123(3) 0.7776(9) 0.662(3) 0.038(7) Uiso 1 1 d . . . C16 C 0.3158(3) 0.74096(9) 0.7327(3) 0.0354(6) Uani 1 1 d . . . H16 H 0.286(3) 0.7247(10) 0.639(3) 0.045(7) Uiso 1 1 d . . . C17 C 0.4562(3) 0.73331(9) 0.8567(3) 0.0365(6) Uani 1 1 d . . . C18 C 0.5015(3) 0.75605(10) 0.9895(3) 0.0403(6) Uani 1 1 d . . . H18 H 0.596(3) 0.7500(10) 1.073(3) 0.044(7) Uiso 1 1 d . . . C19 C 0.4045(3) 0.78870(9) 1.0000(3) 0.0358(6) Uani 1 1 d . . . H19 H 0.442(3) 0.8007(10) 1.091(3) 0.039(7) Uiso 1 1 d . . . C20 C -0.3782(3) 0.89042(11) 0.2250(3) 0.0443(7) Uani 1 1 d . . . H20A H -0.3481 0.8619 0.1964 0.066 Uiso 1 1 calc R . . H20B H -0.4320 0.9088 0.1335 0.066 Uiso 1 1 calc R . . H20C H -0.4472 0.8848 0.2727 0.066 Uiso 1 1 calc R . . C21 C 0.0785(3) 0.81650(9) 0.9890(3) 0.0367(6) Uani 1 1 d . . . H21 H 0.019(3) 0.8374(10) 1.016(3) 0.050(8) Uiso 1 1 d . . . C22 C 0.0807(3) 0.77549(9) 1.0386(3) 0.0374(6) Uani 1 1 d . . . H22 H 0.134(3) 0.7541(12) 1.010(3) 0.058(8) Uiso 1 1 d . . . C23 C 0.0154(3) 0.75934(9) 1.1403(2) 0.0338(5) Uani 1 1 d . . . C24 C 0.0205(4) 0.71428(10) 1.1703(3) 0.0525(7) Uani 1 1 d . . . H24 H 0.0633 0.6946 1.1226 0.063 Uiso 1 1 calc R . . C25 C -0.0348(4) 0.69673(12) 1.2674(4) 0.0603(8) Uani 1 1 d . . . H25 H -0.0291 0.6655 1.2867 0.072 Uiso 1 1 calc R . . C26 C -0.0979(3) 0.72465(13) 1.3358(3) 0.0552(9) Uani 1 1 d . . . H26 H -0.1368 0.7129 1.4024 0.066 Uiso 1 1 calc R . . C27 C -0.1047(4) 0.76849(13) 1.3084(3) 0.0534(8) Uani 1 1 d . . . H27 H -0.144(3) 0.7892(10) 1.349(3) 0.047(8) Uiso 1 1 d . . . C28 C -0.0481(3) 0.78688(11) 1.2109(3) 0.0439(6) Uani 1 1 d . . . H28 H -0.056(3) 0.8165(12) 1.186(3) 0.059(10) Uiso 1 1 d . . . C29 C -0.0918(3) 0.98567(8) 1.1620(2) 0.0270(5) Uani 1 1 d . . . C30 C -0.2425(3) 1.00013(9) 1.0806(3) 0.0348(6) Uani 1 1 d . . . H30 H -0.310(3) 0.9817(8) 0.999(3) 0.027(6) Uiso 1 1 d . . . C31 C -0.2902(3) 1.03828(9) 1.1263(3) 0.0397(6) Uani 1 1 d . . . H31 H -0.394(3) 1.0468(9) 1.064(3) 0.041(7) Uiso 1 1 d . . . C32 C -0.1868(3) 1.06076(9) 1.2536(3) 0.0368(6) Uani 1 1 d . . . C33 C -0.0360(3) 1.04709(9) 1.3341(3) 0.0363(6) Uani 1 1 d . . . H33 H 0.026(3) 1.0613(9) 1.419(3) 0.025(6) Uiso 1 1 d . . . C34 C 0.0128(3) 1.00893(9) 1.2882(3) 0.0312(5) Uani 1 1 d . . . H34 H 0.115(3) 0.9969(9) 1.346(3) 0.031(6) Uiso 1 1 d . . . C35 C -0.0677(2) 0.97021(8) 0.8466(2) 0.0251(5) Uani 1 1 d . . . C36 C -0.2052(3) 0.95059(8) 0.7493(3) 0.0264(5) Uani 1 1 d . . . H36 H -0.240(2) 0.9215(8) 0.768(2) 0.022(5) Uiso 1 1 d . . . C37 C -0.2906(2) 0.97045(8) 0.6079(2) 0.0267(5) Uani 1 1 d . . . C38 C -0.2342(3) 1.00779(8) 0.5654(3) 0.0307(5) Uani 1 1 d . . . H38 H -0.288(3) 1.0223(8) 0.462(3) 0.025(6) Uiso 1 1 d . . . C39 C -0.0942(3) 1.02553(9) 0.6662(3) 0.0337(5) Uani 1 1 d . . . H39 H -0.054(3) 1.0489(10) 0.641(3) 0.039(7) Uiso 1 1 d . . . C40 C -0.0062(3) 1.00782(8) 0.8114(3) 0.0279(5) Uani 1 1 d . . . C41 C 0.1449(3) 1.02924(9) 0.9239(3) 0.0332(5) Uani 1 1 d . . . H41 H 0.210(3) 1.0087(10) 1.000(3) 0.040(7) Uiso 1 1 d . . . C42 C 0.1204(3) 1.06513(8) 1.0216(2) 0.0310(5) Uani 1 1 d . . . C43 C -0.0192(3) 1.08711(8) 0.9796(3) 0.0332(5) Uani 1 1 d . . . H43 H -0.108(3) 1.0802(9) 0.885(3) 0.042(7) Uiso 1 1 d . . . C44 C -0.0335(3) 1.12176(9) 1.0667(3) 0.0404(6) Uani 1 1 d . . . H44 H -0.132(3) 1.1380(10) 1.023(3) 0.052(8) Uiso 1 1 d . . . C45 C 0.0926(4) 1.13475(10) 1.1956(3) 0.0484(7) Uani 1 1 d . . . C46 C 0.2317(4) 1.11318(12) 1.2441(3) 0.0515(8) Uani 1 1 d . . . H46 H 0.325(3) 1.1207(10) 1.341(3) 0.043(7) Uiso 1 1 d . . . C47 C 0.2448(3) 1.07856(11) 1.1575(3) 0.0439(7) Uani 1 1 d . . . H47 H 0.335(3) 1.0651(10) 1.186(3) 0.042(8) Uiso 1 1 d . . . C48 C -0.5295(3) 0.97192(10) 0.3802(3) 0.0413(6) Uani 1 1 d . . . H48A H -0.5563 1.0014 0.4052 0.062 Uiso 1 1 calc R . . H48B H -0.6239 0.9541 0.3279 0.062 Uiso 1 1 calc R . . H48C H -0.4785 0.9754 0.3134 0.062 Uiso 1 1 calc R . . C49 C 0.2389(3) 1.04584(9) 0.8440(3) 0.0336(5) Uani 1 1 d . . . H49 H 0.262(4) 1.0249(13) 0.799(4) 0.073(11) Uiso 1 1 d . . . C50 C 0.2955(3) 1.08612(9) 0.8527(3) 0.0346(5) Uani 1 1 d . . . H50 H 0.274(3) 1.1064(10) 0.907(3) 0.034(7) Uiso 1 1 d . . . C51 C 0.3962(3) 1.10195(8) 0.7841(3) 0.0303(5) Uani 1 1 d . . . C52 C 0.4581(3) 1.14438(9) 0.8200(3) 0.0384(6) Uani 1 1 d . . . H52 H 0.446(3) 1.1632(9) 0.895(3) 0.040(7) Uiso 1 1 d . . . C53 C 0.5598(3) 1.16060(11) 0.7655(3) 0.0455(7) Uani 1 1 d . . . H53 H 0.599(3) 1.1873(11) 0.787(3) 0.050(8) Uiso 1 1 d . . . C54 C 0.5991(3) 1.13458(10) 0.6736(3) 0.0451(7) Uani 1 1 d . . . H54A H 0.6676 1.1456 0.6352 0.054 Uiso 1 1 calc R . . C55 C 0.5389(3) 1.09241(11) 0.6370(4) 0.0512(7) Uani 1 1 d . . . H55 H 0.559(3) 1.0760(11) 0.570(3) 0.056(9) Uiso 1 1 d . . . C56 C 0.4379(3) 1.07555(10) 0.6908(3) 0.0441(6) Uani 1 1 d . . . H56 H 0.407(3) 1.0440(11) 0.674(3) 0.054(8) Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.06881(18) 0.03444(15) 0.06773(18) -0.00549(14) 0.04400(15) 0.00312(14) Br2 0.0921(2) 0.03848(17) 0.0813(2) 0.00236(16) 0.05983(19) 0.01283(16) Cl1 0.0563(4) 0.0499(4) 0.0751(5) 0.0193(4) 0.0437(4) 0.0207(4) Cl2 0.1088(7) 0.0847(7) 0.0848(6) -0.0537(5) 0.0647(6) -0.0400(6) S1 0.0250(3) 0.0236(3) 0.0295(3) -0.0001(2) 0.0088(2) -0.0030(2) S2 0.0304(3) 0.0246(3) 0.0252(3) 0.0044(2) 0.0092(2) -0.0008(2) O1 0.0297(8) 0.0295(9) 0.0243(7) -0.0008(7) 0.0109(6) -0.0045(7) O2 0.0318(9) 0.0354(10) 0.0386(9) -0.0076(8) 0.0070(7) -0.0076(7) O3 0.0319(8) 0.0283(9) 0.0377(9) 0.0077(7) 0.0145(7) 0.0003(7) O4 0.0319(8) 0.0422(11) 0.0244(8) 0.0047(7) 0.0096(7) -0.0045(7) O5 0.0243(8) 0.0319(9) 0.0305(8) 0.0053(7) 0.0122(6) 0.0001(6) O6 0.0389(9) 0.0301(9) 0.0305(8) 0.0018(7) 0.0143(7) -0.0074(7) O7 0.0403(9) 0.0375(10) 0.0323(9) 0.0097(8) 0.0078(7) 0.0071(8) O8 0.0246(8) 0.0413(11) 0.0306(8) 0.0027(8) 0.0068(7) -0.0052(7) C1 0.0250(11) 0.0220(11) 0.0308(12) 0.0026(9) 0.0142(10) -0.0030(9) C2 0.0304(13) 0.0317(13) 0.0267(12) 0.0049(10) 0.0081(10) 0.0027(10) C3 0.0402(14) 0.0361(15) 0.0298(13) -0.0049(11) 0.0127(12) -0.0064(11) C4 0.0414(14) 0.0245(13) 0.0461(14) 0.0016(11) 0.0292(12) -0.0024(10) C5 0.0267(12) 0.0294(13) 0.0396(13) 0.0089(11) 0.0161(11) 0.0022(10) C6 0.0247(11) 0.0289(12) 0.0273(12) 0.0024(10) 0.0096(10) -0.0055(10) C7 0.0261(11) 0.0260(11) 0.0263(10) -0.0036(9) 0.0153(9) -0.0002(9) C8 0.0289(12) 0.0262(12) 0.0306(12) 0.0019(10) 0.0184(10) -0.0018(10) C9 0.0281(11) 0.0340(13) 0.0272(11) -0.0011(10) 0.0147(10) 0.0024(10) C10 0.0271(12) 0.0318(13) 0.0324(12) -0.0025(11) 0.0127(11) -0.0038(10) C11 0.0407(14) 0.0309(13) 0.0381(13) 0.0018(11) 0.0236(12) -0.0024(11) C12 0.0306(12) 0.0243(11) 0.0299(12) 0.0012(10) 0.0168(10) 0.0043(9) C13 0.0386(14) 0.0230(12) 0.0271(12) 0.0008(10) 0.0132(11) 0.0011(10) C14 0.0320(12) 0.0238(12) 0.0328(12) 0.0047(10) 0.0182(10) -0.0020(9) C15 0.0311(13) 0.0312(13) 0.0377(13) 0.0045(11) 0.0161(11) -0.0012(10) C16 0.0421(14) 0.0302(14) 0.0382(13) 0.0010(11) 0.0216(12) 0.0001(11) C17 0.0365(14) 0.0312(13) 0.0489(15) 0.0130(12) 0.0254(12) 0.0059(11) C18 0.0274(12) 0.0424(16) 0.0456(14) 0.0152(13) 0.0109(11) 0.0038(12) C19 0.0362(13) 0.0354(15) 0.0306(13) 0.0050(11) 0.0101(11) -0.0017(11) C20 0.0318(13) 0.061(2) 0.0317(13) -0.0025(13) 0.0067(11) -0.0103(13) C21 0.0473(15) 0.0338(15) 0.0343(13) 0.0032(11) 0.0227(12) 0.0074(12) C22 0.0444(15) 0.0335(14) 0.0403(14) -0.0025(12) 0.0242(12) -0.0012(12) C23 0.0382(13) 0.0352(15) 0.0281(11) -0.0006(10) 0.0149(10) -0.0041(11) C24 0.077(2) 0.0357(15) 0.0616(18) 0.0011(14) 0.0456(17) -0.0018(14) C25 0.082(2) 0.0454(18) 0.0664(19) 0.0152(16) 0.0443(18) -0.0041(17) C26 0.0537(18) 0.081(3) 0.0386(15) 0.0172(16) 0.0270(14) -0.0081(17) C27 0.0541(18) 0.074(2) 0.0418(15) -0.0081(15) 0.0295(14) 0.0004(15) C28 0.0468(16) 0.0404(17) 0.0448(15) 0.0015(13) 0.0204(13) 0.0027(13) C29 0.0305(12) 0.0268(12) 0.0242(11) 0.0022(9) 0.0124(10) -0.0044(9) C30 0.0312(13) 0.0331(14) 0.0336(12) 0.0027(11) 0.0084(11) -0.0048(10) C31 0.0359(14) 0.0361(15) 0.0501(15) 0.0092(13) 0.0217(13) 0.0046(11) C32 0.0496(16) 0.0304(13) 0.0414(13) 0.0057(11) 0.0301(13) -0.0002(11) C33 0.0478(16) 0.0371(15) 0.0285(12) -0.0026(11) 0.0208(12) -0.0084(12) C34 0.0320(13) 0.0345(14) 0.0262(11) 0.0046(10) 0.0121(10) -0.0030(10) C35 0.0253(11) 0.0278(12) 0.0234(10) 0.0018(9) 0.0119(9) 0.0034(9) C36 0.0305(12) 0.0227(11) 0.0320(11) -0.0007(9) 0.0194(10) -0.0014(9) C37 0.0267(11) 0.0278(12) 0.0278(11) -0.0029(10) 0.0141(9) -0.0017(9) C38 0.0304(13) 0.0353(14) 0.0263(12) 0.0011(10) 0.0126(10) 0.0017(10) C39 0.0404(14) 0.0277(13) 0.0374(13) 0.0033(11) 0.0213(12) -0.0049(11) C40 0.0285(12) 0.0238(12) 0.0325(12) -0.0024(9) 0.0144(10) -0.0014(9) C41 0.0313(13) 0.0259(12) 0.0381(13) 0.0043(11) 0.0115(11) -0.0044(10) C42 0.0377(13) 0.0297(13) 0.0261(11) 0.0040(10) 0.0145(10) -0.0107(10) C43 0.0383(13) 0.0329(13) 0.0278(12) -0.0001(11) 0.0140(11) -0.0102(11) C44 0.0556(17) 0.0344(15) 0.0394(14) -0.0017(12) 0.0284(13) -0.0095(13) C45 0.069(2) 0.0494(18) 0.0421(15) -0.0138(13) 0.0386(15) -0.0246(15) C46 0.0603(18) 0.064(2) 0.0294(13) -0.0132(14) 0.0188(13) -0.0342(17) C47 0.0372(16) 0.0542(19) 0.0353(14) 0.0059(13) 0.0115(12) -0.0139(14) C48 0.0301(13) 0.0477(17) 0.0377(13) 0.0055(12) 0.0073(11) -0.0003(12) C49 0.0277(13) 0.0254(13) 0.0475(14) -0.0045(12) 0.0164(11) -0.0013(10) C50 0.0401(14) 0.0274(13) 0.0402(13) -0.0043(11) 0.0213(11) -0.0006(11) C51 0.0303(12) 0.0266(12) 0.0333(12) 0.0006(10) 0.0134(10) -0.0004(9) C52 0.0491(15) 0.0294(13) 0.0434(14) -0.0017(12) 0.0267(12) -0.0036(12) C53 0.0520(17) 0.0371(16) 0.0511(16) 0.0032(13) 0.0262(13) -0.0098(13) C54 0.0407(14) 0.0523(18) 0.0505(15) 0.0064(14) 0.0275(13) -0.0028(13) C55 0.0524(17) 0.055(2) 0.0592(18) -0.0063(15) 0.0366(15) 0.0043(15) C56 0.0459(15) 0.0342(15) 0.0625(17) -0.0099(13) 0.0333(14) -0.0038(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Br1 C4 1.896(2) . ? Br2 C32 1.892(3) . ? Cl1 C17 1.753(3) . ? Cl2 C45 1.746(3) . ? S1 O2 1.4188(16) . ? S1 O3 1.4221(16) . ? S1 O1 1.5971(16) . ? S1 C1 1.746(2) . ? S2 O6 1.4235(17) . ? S2 O7 1.4244(17) . ? S2 O5 1.5932(16) . ? S2 C29 1.755(2) . ? O1 C7 1.414(3) . ? O4 C9 1.363(3) . ? O4 C20 1.435(3) . ? O5 C35 1.425(3) . ? O8 C37 1.366(3) . ? O8 C48 1.428(3) . ? C1 C2 1.382(3) . ? C1 C6 1.387(3) . ? C2 C3 1.376(4) . ? C3 C4 1.368(4) . ? C4 C5 1.383(4) . ? C5 C6 1.387(3) . ? C7 C8 1.377(3) . ? C7 C12 1.396(3) . ? C8 C9 1.393(3) . ? C9 C10 1.382(3) . ? C10 C11 1.386(3) . ? C11 C12 1.388(3) . ? C12 C13 1.517(3) . ? C13 C21 1.493(3) . ? C13 C14 1.531(3) . ? C14 C15 1.376(3) . ? C14 C19 1.388(3) . ? C15 C16 1.392(4) . ? C16 C17 1.377(4) . ? C17 C18 1.354(4) . ? C18 C19 1.386(4) . ? C21 C22 1.316(4) . ? C22 C23 1.472(3) . ? C23 C24 1.376(4) . ? C23 C28 1.379(4) . ? C24 C25 1.380(4) . ? C25 C26 1.368(5) . ? C26 C27 1.335(5) . ? C27 C28 1.402(4) . ? C29 C30 1.380(3) . ? C29 C34 1.385(3) . ? C30 C31 1.377(4) . ? C31 C32 1.377(4) . ? C32 C33 1.373(4) . ? C33 C34 1.383(4) . ? C35 C36 1.374(3) . ? C35 C40 1.384(3) . ? C36 C37 1.390(3) . ? C37 C38 1.384(3) . ? C38 C39 1.377(3) . ? C39 C40 1.394(3) . ? C40 C41 1.524(3) . ? C41 C49 1.516(4) . ? C41 C42 1.522(4) . ? C42 C43 1.386(4) . ? C42 C47 1.397(4) . ? C43 C44 1.386(4) . ? C44 C45 1.363(4) . ? C45 C46 1.369(4) . ? C46 C47 1.378(5) . ? C49 C50 1.310(4) . ? C50 C51 1.479(3) . ? C51 C52 1.381(4) . ? C51 C56 1.393(4) . ? C52 C53 1.392(4) . ? C53 C54 1.362(4) . ? C54 C55 1.369(4) . ? C55 C56 1.388(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 S1 O3 119.44(10) . . ? O2 S1 O1 102.00(9) . . ? O3 S1 O1 109.56(9) . . ? O2 S1 C1 110.14(10) . . ? O3 S1 C1 109.66(10) . . ? O1 S1 C1 104.87(9) . . ? O6 S2 O7 119.54(10) . . ? O6 S2 O5 109.66(9) . . ? O7 S2 O5 101.91(10) . . ? O6 S2 C29 109.70(10) . . ? O7 S2 C29 109.89(11) . . ? O5 S2 C29 104.97(10) . . ? C7 O1 S1 122.11(13) . . ? C9 O4 C20 116.9(2) . . ? C35 O5 S2 122.68(13) . . ? C37 O8 C48 117.6(2) . . ? C2 C1 C6 121.4(2) . . ? C2 C1 S1 118.94(17) . . ? C6 C1 S1 119.60(17) . . ? C3 C2 C1 119.3(2) . . ? C4 C3 C2 119.4(2) . . ? C3 C4 C5 122.2(2) . . ? C3 C4 Br1 118.98(19) . . ? C5 C4 Br1 118.86(19) . . ? C4 C5 C6 118.7(2) . . ? C5 C6 C1 119.0(2) . . ? C8 C7 C12 123.4(2) . . ? C8 C7 O1 121.0(2) . . ? C12 C7 O1 115.51(18) . . ? C7 C8 C9 118.7(2) . . ? O4 C9 C10 125.3(2) . . ? O4 C9 C8 114.8(2) . . ? C10 C9 C8 119.9(2) . . ? C9 C10 C11 119.6(2) . . ? C12 C11 C10 122.5(2) . . ? C11 C12 C7 115.9(2) . . ? C11 C12 C13 121.8(2) . . ? C7 C12 C13 122.4(2) . . ? C21 C13 C12 112.9(2) . . ? C21 C13 C14 112.6(2) . . ? C12 C13 C14 112.65(19) . . ? C15 C14 C19 118.0(2) . . ? C15 C14 C13 123.0(2) . . ? C19 C14 C13 118.9(2) . . ? C14 C15 C16 121.6(2) . . ? C17 C16 C15 118.0(2) . . ? C18 C17 C16 122.2(2) . . ? C18 C17 Cl1 119.18(19) . . ? C16 C17 Cl1 118.6(2) . . ? C17 C18 C19 118.8(2) . . ? C18 C19 C14 121.3(2) . . ? C22 C21 C13 127.2(3) . . ? C21 C22 C23 127.7(3) . . ? C24 C23 C28 117.5(2) . . ? C24 C23 C22 118.7(2) . . ? C28 C23 C22 123.8(3) . . ? C23 C24 C25 122.0(3) . . ? C26 C25 C24 119.5(3) . . ? C27 C26 C25 119.7(3) . . ? C26 C27 C28 121.5(3) . . ? C23 C28 C27 119.8(3) . . ? C30 C29 C34 121.4(2) . . ? C30 C29 S2 119.16(18) . . ? C34 C29 S2 119.41(18) . . ? C29 C30 C31 119.4(2) . . ? C32 C31 C30 119.1(2) . . ? C33 C32 C31 122.1(3) . . ? C33 C32 Br2 119.7(2) . . ? C31 C32 Br2 118.2(2) . . ? C32 C33 C34 119.1(2) . . ? C29 C34 C33 119.0(2) . . ? C36 C35 C40 124.3(2) . . ? C36 C35 O5 120.1(2) . . ? C40 C35 O5 115.34(18) . . ? C35 C36 C37 118.0(2) . . ? O8 C37 C38 124.5(2) . . ? O8 C37 C36 115.2(2) . . ? C38 C37 C36 120.3(2) . . ? C39 C38 C37 119.2(2) . . ? C38 C39 C40 122.9(2) . . ? C35 C40 C39 115.3(2) . . ? C35 C40 C41 122.7(2) . . ? C39 C40 C41 122.0(2) . . ? C49 C41 C42 112.6(2) . . ? C49 C41 C40 111.3(2) . . ? C42 C41 C40 112.6(2) . . ? C43 C42 C47 117.2(3) . . ? C43 C42 C41 123.3(2) . . ? C47 C42 C41 119.5(2) . . ? C44 C43 C42 121.3(2) . . ? C45 C44 C43 119.4(3) . . ? C44 C45 C46 121.4(3) . . ? C44 C45 Cl2 119.1(3) . . ? C46 C45 Cl2 119.5(2) . . ? C45 C46 C47 118.9(3) . . ? C46 C47 C42 121.8(3) . . ? C50 C49 C41 126.4(3) . . ? C49 C50 C51 127.1(2) . . ? C52 C51 C56 118.0(2) . . ? C52 C51 C50 118.5(2) . . ? C56 C51 C50 123.4(2) . . ? C51 C52 C53 121.5(3) . . ? C54 C53 C52 119.9(3) . . ? C53 C54 C55 119.4(3) . . ? C54 C55 C56 121.5(3) . . ? C55 C56 C51 119.6(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 28.28 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.486 _refine_diff_density_min -0.393 _refine_diff_density_rms 0.043