#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:06:46 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557437.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_1557437 loop_ _publ_author_name 'Dang, Li-Long' 'Gao, Xiang' 'Lin, Yue-Jian' 'Jin, Guo-Xin' _publ_section_title ; s-Block metal ions induce structural transformations between figure-eight and double trefoil knots ; _journal_issue 5 _journal_name_full 'Chemical Science' _journal_page_first 1226 _journal_page_last 1232 _journal_paper_doi 10.1039/C9SC05796J _journal_volume 11 _journal_year 2020 _chemical_formula_sum 'C172 H168 Ca F21 N24 O30 Rh6 S7' _chemical_formula_weight 4332.25 _space_group_crystal_system hexagonal _space_group_IT_number 173 _space_group_name_Hall 'P 6c' _space_group_name_H-M_alt 'P 63' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2016/6 _audit_update_record ; 2019-11-08 deposited with the CCDC. 2020-01-07 downloaded from the CCDC. ; _cell_angle_alpha 90.00(3) _cell_angle_beta 90.00(3) _cell_angle_gamma 120.00(3) _cell_formula_units_Z 2 _cell_length_a 23.302(5) _cell_length_b 23.302(5) _cell_length_c 21.347(4) _cell_measurement_temperature 173(2) _cell_volume 10038(5) _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 173(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 0.999 _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_reflns_av_R_equivalents 0.0525 _diffrn_reflns_av_unetI/netI 0.0300 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_number 96191 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 56.992 _diffrn_reflns_theta_min 3.300 _exptl_absorpt_coefficient_mu 3.684 _exptl_crystal_density_diffrn 1.433 _exptl_crystal_F_000 4398 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.100 _refine_diff_density_max 0.758 _refine_diff_density_min -0.637 _refine_diff_density_rms 0.135 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.273(15) _refine_ls_extinction_coef 0.00051(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 761 _refine_ls_number_reflns 13702 _refine_ls_number_restraints 98 _refine_ls_restrained_S_all 1.078 _refine_ls_R_factor_all 0.0576 _refine_ls_R_factor_gt 0.0545 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1130P)^2^+8.6199P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1565 _refine_ls_wR_factor_ref 0.1621 _reflns_Friedel_coverage 0.946 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 0.999 _reflns_number_gt 13072 _reflns_number_total 13702 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc05796j2.cif _cod_data_source_block 2 _cod_depositor_comments 'Adding full bibliography for 1557437--1557441.cif.' _cod_original_cell_volume 10039(5) _cod_database_code 1557437 _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 0.526 _shelx_estimated_absorpt_t_max 0.710 _shelx_res_file ; TITL platon_sq in P6(3) platon_sq.res created by SHELXL-2016/6 at 09:45:48 on 29-Oct-2019 CELL 1.34138 23.3025 23.3025 21.3471 90 90 120 ZERR 2 0.005 0.005 0.004 0.03 0.03 0.03 LATT -1 SYMM -Y,+X-Y,+Z SYMM +Y-X,-X,+Z SYMM -X,-Y,0.5+Z SYMM +Y,-X+Y,0.5+Z SYMM -Y+X,+X,0.5+Z SFAC C H Ca F N O Rh S DISP S 0.2924 0.4247 3240.6876 DISP Rh -0.0162 2.8654 21591.0488 DISP O 0.0412 0.025 193.8859 DISP N 0.0253 0.0136 110.4733 DISP H -0 0 0.6481 DISP F 0.0599 0.0411 317.5171 DISP Ca 0.3953 1.0257 7487.4217 DISP C 0.0148 0.007 57.7277 UNIT 344 336 2 42 48 60 12 14 L.S. 7 0 258 ABIN ACTA BOND $H FMAP 2 PLAN 5 HTAB N8 O6 conf DFIX 1.4 C9 C10' C10' C11' C11' C12' C13' C14 DFIX 1.32 C55 F1 C55 F2 C55 F3 FLAT 0.02 C9 C10' C11' C12' C13' C14 ISOR 0.01 0.02 O4 O5 ISOR 0.02 0.04 C55 ISOR 0.02 0.04 C10 C11 C12 C13 C10' C11' C12' C13' ISOR 0.01 0.02 F1 F2 F3 DELU 0.02 S1 C55 C55 F3 SIZE 0.1 0.14 0.2 TWIN -1 0 0 0 -1 0 0 0 -1 2 TEMP -100.15 WGHT 0.113000 8.619905 EXTI 0.000506 BASF 0.27307 FVAR 0.21886 0.51903 RH1 7 0.643410 1.056032 0.451814 11.00000 0.03064 0.03507 = 0.06030 0.01051 -0.00005 0.01029 RH2 7 0.741204 0.942609 0.621204 11.00000 0.03447 0.06180 = 0.04535 0.00032 -0.00627 0.02414 CA1 3 0.333333 0.666667 0.307685 10.33333 0.03688 0.03688 = 0.07816 0.00000 0.00000 0.01844 S1 8 0.305124 0.524004 0.205912 11.00000 0.11004 0.11227 = 0.12877 -0.03119 -0.04056 0.06392 S2 8 0.333333 0.666667 0.746731 10.33333 0.05161 0.05161 = 0.06840 0.00000 0.00000 0.02581 N1 5 0.686856 0.992290 0.452098 11.00000 0.03739 0.05885 = 0.04598 0.00401 0.00080 0.02950 N2 5 0.634180 1.028779 0.550102 11.00000 0.03881 0.03829 = 0.04750 0.00487 0.00191 0.01830 N3 5 0.676037 0.985388 0.619967 11.00000 0.03306 0.03848 = 0.04462 -0.00426 -0.00512 0.01453 N4 5 0.728935 0.948935 0.520942 11.00000 0.05101 0.06214 = 0.04602 0.00293 -0.00258 0.03693 N5 5 0.548785 0.973172 0.431949 11.00000 0.03040 0.03636 = 0.05633 0.00430 -0.00070 0.01448 N6 5 0.187848 0.342776 0.620597 11.00000 0.04262 0.04718 = 0.05381 0.00876 0.00758 0.01737 N7 5 0.305961 0.809888 0.414022 11.00000 0.03068 0.03013 = 0.07194 -0.00073 -0.00191 0.01099 AFIX 43 H7 2 0.312570 0.847847 0.429166 11.00000 -1.20000 AFIX 0 O1 6 0.354900 0.757678 0.366771 11.00000 0.04469 0.03969 = 0.07615 -0.00362 -0.00672 0.01763 N8 5 0.176263 0.553874 0.653777 11.00000 0.04128 0.05574 = 0.06701 0.00679 -0.00084 0.02468 AFIX 43 H8 2 0.210221 0.558876 0.676091 11.00000 -1.20000 AFIX 0 O2 6 0.089565 0.486170 0.591525 11.00000 0.04475 0.05750 = 0.08843 0.01451 -0.00236 0.02416 O3 6 0.313962 0.577409 0.245407 11.00000 0.07750 0.07551 = 0.10195 -0.02634 -0.00481 0.03301 O4 6 0.340108 0.492602 0.221515 11.00000 0.17785 0.26056 = 0.22113 -0.03685 -0.05947 0.15441 O5 6 0.318309 0.539558 0.141336 11.00000 0.16763 0.23859 = 0.10793 -0.01111 0.01038 0.06582 O6 6 0.295472 0.597783 0.730126 11.00000 0.07205 0.06057 = 0.08941 -0.01287 -0.01614 0.02822 C1 1 0.699398 0.984290 0.510919 11.00000 0.03006 0.03989 = 0.04245 -0.00047 0.00224 0.01432 C2 1 0.671175 1.002279 0.561406 11.00000 0.03473 0.03672 = 0.04805 0.00208 0.00401 0.01634 C3 1 0.609153 1.030628 0.609544 11.00000 0.04043 0.03623 = 0.05019 -0.00071 -0.00327 0.01512 C4 1 0.564260 1.049393 0.628927 11.00000 0.04891 0.04836 = 0.06909 -0.00195 0.00395 0.02440 AFIX 43 H4 2 0.544741 1.065900 0.600327 11.00000 -1.20000 AFIX 0 C5 1 0.549116 1.042762 0.692946 11.00000 0.05384 0.06545 = 0.07924 -0.01428 0.00834 0.03165 AFIX 43 H5 2 0.521367 1.058719 0.708176 11.00000 -1.20000 AFIX 0 C6 1 0.571885 1.014894 0.734107 11.00000 0.06568 0.06677 = 0.05889 -0.00405 0.01294 0.02803 AFIX 43 H6 2 0.557446 1.009073 0.776437 11.00000 -1.20000 AFIX 0 C7 1 0.616368 0.994446 0.715499 11.00000 0.04549 0.05931 = 0.05113 -0.00482 0.00425 0.02264 AFIX 43 H7A 2 0.633016 0.975273 0.744341 11.00000 -1.20000 AFIX 0 C8 1 0.635064 1.003421 0.653074 11.00000 0.04030 0.04192 = 0.04695 -0.00012 0.00084 0.01691 C9 1 0.741937 0.934725 0.462438 11.00000 0.08969 0.10639 = 0.06036 -0.02232 -0.01985 0.07464 PART 1 C10 1 0.783798 0.912336 0.439197 21.00000 0.04925 0.05444 = 0.07066 -0.01028 -0.00322 0.02588 AFIX 43 H10 2 0.806542 0.898757 0.467061 21.00000 -1.20000 AFIX 0 C11 1 0.791210 0.910446 0.375706 21.00000 0.10975 0.10379 = 0.06019 -0.01447 -0.00688 0.08847 AFIX 43 H11 2 0.818130 0.893401 0.360743 21.00000 -1.20000 AFIX 0 C12 1 0.761745 0.931971 0.331329 21.00000 0.09970 0.08811 = 0.04521 -0.01045 -0.01400 0.05603 AFIX 43 H12 2 0.763091 0.923123 0.288076 21.00000 -1.20000 AFIX 0 C13 1 0.731432 0.965382 0.350547 21.00000 0.05673 0.04741 = 0.04858 -0.00583 -0.00288 0.01084 AFIX 43 H13 2 0.720525 0.989368 0.321540 21.00000 -1.20000 PART 2 AFIX 0 C10' 1 0.745544 0.876770 0.443685 -21.00000 0.09245 0.11151 = 0.04166 -0.00462 0.00427 0.08210 AFIX 43 H10' 2 0.761759 0.857799 0.473211 -21.00000 -1.20000 AFIX 0 C11' 1 0.725799 0.846164 0.382418 -21.00000 0.06441 0.07165 = 0.05714 0.00435 0.00879 0.04368 AFIX 43 H11' 2 0.728485 0.807824 0.372539 -21.00000 -1.20000 AFIX 0 C12' 1 0.702367 0.874527 0.337433 -21.00000 0.06278 0.05908 = 0.04796 0.00103 0.00392 0.04096 AFIX 43 H12' 2 0.690351 0.856855 0.296332 -21.00000 -1.20000 AFIX 0 C13' 1 0.697403 0.933555 0.357578 -21.00000 0.09283 0.06712 = 0.03169 -0.00934 -0.00877 0.06046 AFIX 43 H13' 2 0.680769 0.952105 0.328031 -21.00000 -1.20000 PART 0 AFIX 0 C14 1 0.715712 0.963731 0.417488 11.00000 0.08224 0.07676 = 0.04952 -0.00670 -0.00816 0.05535 C15 1 0.537790 0.937521 0.379256 11.00000 0.03883 0.03897 = 0.05506 0.01030 0.00345 0.01971 AFIX 43 H15 2 0.573739 0.949508 0.351278 11.00000 -1.20000 AFIX 0 C16 1 0.476603 0.884229 0.363890 11.00000 0.04367 0.04514 = 0.05660 0.00597 0.00012 0.02627 AFIX 43 H16 2 0.470882 0.859857 0.326476 11.00000 -1.20000 AFIX 0 C17 1 0.423668 0.867030 0.404232 11.00000 0.03543 0.03819 = 0.06319 0.00638 -0.00346 0.01715 C18 1 0.435032 0.903544 0.459519 11.00000 0.03602 0.04236 = 0.06178 0.00311 0.00519 0.01906 AFIX 43 H18 2 0.400334 0.892480 0.488801 11.00000 -1.20000 AFIX 0 C19 1 0.498044 0.956102 0.470383 11.00000 0.03356 0.03845 = 0.05892 -0.00069 -0.00216 0.01464 AFIX 43 H19 2 0.505410 0.981412 0.507459 11.00000 -1.20000 AFIX 0 C20 1 0.357195 0.806133 0.392963 11.00000 0.04345 0.03740 = 0.05629 0.00610 0.00206 0.02218 C21 1 0.238353 0.752997 0.413079 11.00000 0.03326 0.04001 = 0.07081 0.00276 -0.00186 0.01202 AFIX 23 H21A 2 0.235056 0.722184 0.379500 11.00000 -1.20000 H21B 2 0.207119 0.768771 0.402849 11.00000 -1.20000 AFIX 0 C22 1 0.217737 0.715566 0.474855 11.00000 0.03785 0.03271 = 0.06436 0.00270 0.00080 0.01881 C23 1 0.162443 0.704510 0.505668 11.00000 0.03460 0.04146 = 0.05709 -0.00767 -0.00774 0.01979 AFIX 43 H23 2 0.136152 0.721629 0.489198 11.00000 -1.20000 AFIX 0 C24 1 0.143398 0.668172 0.561524 11.00000 0.03841 0.05064 = 0.06101 -0.00337 0.00229 0.02593 AFIX 43 H24 2 0.103684 0.660304 0.581515 11.00000 -1.20000 AFIX 0 C25 1 0.180085 0.643568 0.588343 11.00000 0.04110 0.03978 = 0.05894 -0.00548 0.00039 0.02156 C26 1 0.235397 0.654221 0.557055 11.00000 0.03747 0.05921 = 0.08205 0.01058 0.00561 0.03006 AFIX 43 H26 2 0.261678 0.637216 0.573795 11.00000 -1.20000 AFIX 0 C27 1 0.254530 0.689817 0.500528 11.00000 0.04156 0.05851 = 0.08236 0.02090 0.01639 0.03102 AFIX 43 H27 2 0.293325 0.696284 0.479643 11.00000 -1.20000 AFIX 0 C28 1 0.159607 0.606211 0.649844 11.00000 0.04764 0.05613 = 0.06197 0.00983 0.00697 0.02934 AFIX 23 H28A 2 0.181629 0.637862 0.684626 11.00000 -1.20000 H28B 2 0.111158 0.586515 0.655190 11.00000 -1.20000 AFIX 0 C29 1 0.137228 0.496775 0.621553 11.00000 0.04465 0.04950 = 0.06712 0.01006 0.00884 0.02210 C30 1 0.215078 0.391107 0.664855 11.00000 0.04902 0.04638 = 0.05213 0.00789 0.00207 0.02297 AFIX 43 H30 2 0.243871 0.389368 0.695341 11.00000 -1.20000 AFIX 0 C31 1 0.202193 0.441553 0.666542 11.00000 0.04729 0.04759 = 0.05533 0.00910 0.00219 0.02104 AFIX 43 H31 2 0.223482 0.475646 0.696878 11.00000 -1.20000 AFIX 0 C32 1 0.158077 0.444020 0.624300 11.00000 0.03201 0.04761 = 0.06536 0.01764 0.00434 0.01552 C33 1 0.130739 0.395411 0.579947 11.00000 0.05515 0.05510 = 0.06134 0.00898 -0.00129 0.02170 AFIX 43 H33 2 0.101155 0.396108 0.549740 11.00000 -1.20000 AFIX 0 C34 1 0.145883 0.345383 0.578831 11.00000 0.04414 0.05281 = 0.06224 0.00820 0.00153 0.01980 AFIX 43 H34 2 0.126218 0.311818 0.547787 11.00000 -1.20000 AFIX 0 C35 1 0.633095 1.142347 0.442013 11.00000 0.05618 0.03634 = 0.06594 0.00327 -0.00719 0.01898 C36 1 0.696818 1.161145 0.473227 11.00000 0.08397 0.04611 = 0.08119 0.00291 -0.01859 0.01316 C37 1 0.734775 1.147023 0.433668 11.00000 0.04719 0.05266 = 0.09021 0.01798 -0.00610 0.00391 C38 1 0.697031 1.119077 0.373946 11.00000 0.05019 0.06536 = 0.07032 0.02010 0.00966 0.01635 C39 1 0.637198 1.120207 0.381152 11.00000 0.05135 0.04318 = 0.06752 0.01289 -0.00433 0.01486 C40 1 0.577471 1.150112 0.467124 11.00000 0.09969 0.06699 = 0.08136 0.00583 -0.00530 0.05404 AFIX 137 H40A 2 0.576554 1.186707 0.445429 11.00000 -1.50000 H40B 2 0.584006 1.159685 0.512091 11.00000 -1.50000 H40C 2 0.535387 1.109033 0.460315 11.00000 -1.50000 AFIX 0 C41 1 0.712183 1.189278 0.538750 11.00000 0.12616 0.05389 = 0.10782 -0.00711 -0.04761 0.01142 AFIX 137 H41A 2 0.742936 1.177793 0.558814 11.00000 -1.50000 H41B 2 0.671108 1.170709 0.563144 11.00000 -1.50000 H41C 2 0.732478 1.237591 0.536821 11.00000 -1.50000 AFIX 0 C42 1 0.802682 1.153596 0.442884 11.00000 0.05476 0.07854 = 0.15280 0.02735 -0.00523 0.00229 AFIX 137 H42A 2 0.836844 1.200562 0.442297 11.00000 -1.50000 H42B 2 0.811061 1.130316 0.409037 11.00000 -1.50000 H42C 2 0.803797 1.134136 0.483244 11.00000 -1.50000 AFIX 0 C43 1 0.724379 1.103435 0.319358 11.00000 0.10779 0.10647 = 0.09758 0.03365 0.04380 0.04341 AFIX 137 H43A 2 0.688444 1.075616 0.290411 11.00000 -1.50000 H43B 2 0.746982 1.079609 0.332795 11.00000 -1.50000 H43C 2 0.756076 1.144574 0.298204 11.00000 -1.50000 AFIX 0 C44 1 0.584865 1.098318 0.330808 11.00000 0.06274 0.06732 = 0.08979 0.00616 -0.01419 0.03117 AFIX 137 H44A 2 0.602671 1.128422 0.294912 11.00000 -1.50000 H44B 2 0.546063 1.099126 0.347400 11.00000 -1.50000 H44C 2 0.571899 1.053201 0.317441 11.00000 -1.50000 AFIX 0 C45 1 0.833969 1.027805 0.648627 11.00000 0.03573 0.06266 = 0.07144 -0.00225 -0.01161 0.01626 C46 1 0.795897 0.990830 0.704434 11.00000 0.03681 0.10539 = 0.05686 -0.00752 -0.01155 0.02139 C47 1 0.787102 0.925011 0.701547 11.00000 0.04751 0.09855 = 0.06200 0.01905 -0.01340 0.02574 C48 1 0.816855 0.919585 0.647043 11.00000 0.04911 0.10045 = 0.07080 0.01670 0.00109 0.04051 C49 1 0.848295 0.985165 0.616073 11.00000 0.04201 0.07490 = 0.06707 0.00794 0.00221 0.03236 C50 1 0.855459 1.098809 0.632307 11.00000 0.05463 0.07526 = 0.12329 -0.00725 -0.00275 0.01368 AFIX 137 H50A 2 0.824582 1.110954 0.650987 11.00000 -1.50000 H50B 2 0.855596 1.103550 0.586683 11.00000 -1.50000 H50C 2 0.900141 1.127995 0.648660 11.00000 -1.50000 AFIX 0 C51 1 0.777093 1.025066 0.752220 11.00000 0.08032 0.16088 = 0.09486 -0.06085 -0.04090 0.04502 AFIX 137 H51A 2 0.736962 0.992431 0.774129 11.00000 -1.50000 H51B 2 0.768662 1.057675 0.731529 11.00000 -1.50000 H51C 2 0.813282 1.047616 0.782443 11.00000 -1.50000 AFIX 0 C52 1 0.751725 0.872484 0.748942 11.00000 0.07040 0.14467 = 0.07486 0.03944 -0.00796 0.03041 AFIX 137 H52A 2 0.717536 0.832280 0.728289 11.00000 -1.50000 H52B 2 0.730948 0.887542 0.779767 11.00000 -1.50000 H52C 2 0.783277 0.862864 0.770140 11.00000 -1.50000 AFIX 0 C53 1 0.823581 0.861237 0.628744 11.00000 0.06703 0.10327 = 0.12899 0.01516 -0.01960 0.05139 AFIX 137 H53A 2 0.852915 0.856325 0.658439 11.00000 -1.50000 H53B 2 0.842372 0.868093 0.586503 11.00000 -1.50000 H53C 2 0.779862 0.821077 0.629305 11.00000 -1.50000 AFIX 0 C54 1 0.887104 0.997798 0.556466 11.00000 0.07121 0.10653 = 0.08706 0.02086 0.01042 0.05254 AFIX 137 H54A 2 0.921634 1.044579 0.554493 11.00000 -1.50000 H54B 2 0.857309 0.987051 0.520498 11.00000 -1.50000 H54C 2 0.907683 0.970005 0.555527 11.00000 -1.50000 AFIX 0 C55 1 0.218685 0.460313 0.212126 11.00000 0.17937 0.16598 = 0.19083 -0.01028 0.01978 0.06237 C56 1 0.333333 0.666667 0.830039 10.33333 0.07590 0.07590 = 0.06236 0.00000 0.00000 0.03795 F1 4 0.204327 0.452213 0.270853 11.00000 0.24396 0.19170 = 0.13266 -0.01038 -0.01938 0.06023 F2 4 0.179617 0.480094 0.194222 11.00000 0.17026 0.37485 = 0.29874 -0.03813 0.00143 0.15623 F3 4 0.208125 0.403665 0.177772 11.00000 0.30588 0.24254 = 0.27678 -0.11052 -0.03770 0.03814 F4 4 0.272124 0.633301 0.852416 11.00000 0.10333 0.12463 = 0.09138 0.01116 0.02008 0.05512 C57 1 0.295060 0.466736 0.824826 11.00000 0.09062 0.16386 = 0.10420 0.02645 -0.00349 0.05069 O9 6 0.257415 0.397911 0.813373 11.00000 0.07063 0.13349 = 0.09732 -0.01778 -0.00693 0.04603 HKLF 4 REM platon_sq in P6(3) REM R1 = 0.0545 for 13072 Fo > 4sig(Fo) and 0.0576 for all 13702 data REM 761 parameters refined using 98 restraints END WGHT 0.1137 8.5262 REM Highest difference peak 0.758, deepest hole -0.637, 1-sigma level 0.135 Q1 1 0.6493 1.0562 0.4087 11.00000 0.05 0.76 Q2 1 0.7426 0.9553 0.6530 11.00000 0.05 0.74 Q3 1 0.7478 0.9582 0.6004 11.00000 0.05 0.65 Q4 1 0.2208 0.3591 0.2064 11.00000 0.05 0.64 Q5 1 0.3562 0.5823 0.1919 11.00000 0.05 0.64 ; _shelx_res_checksum 69285 _shelx_fab_file ; -1 2 0 -135.61 -0.49 0 2 0 197.80 -0.86 -2 3 0 -28.32 -0.14 -1 3 0 243.49 -4.83 0 3 0 562.30 -0.18 -3 4 0 -71.83 0.92 -2 4 0 -148.37 -0.21 -1 4 0 58.05 3.17 0 4 0 -12.99 0.18 -4 5 0 -70.61 1.55 -3 5 0 95.80 -4.15 -2 5 0 -15.70 2.38 -1 5 0 36.53 2.73 0 5 0 64.04 -0.57 -5 6 0 -23.33 2.56 -4 6 0 53.44 1.94 -3 6 0 97.11 3.80 -2 6 0 35.62 3.74 -1 6 0 151.24 1.18 0 6 0 56.40 1.49 -6 7 0 -47.43 3.91 -5 7 0 17.95 3.29 -4 7 0 -60.91 15.86 -3 7 0 -10.51 5.78 -2 7 0 0.53 4.05 -1 7 0 34.74 8.64 0 7 0 17.66 -2.38 -7 8 0 -45.42 3.51 -6 8 0 10.20 -3.02 -5 8 0 0.03 8.31 -4 8 0 -5.73 6.94 -3 8 0 34.06 -0.84 -2 8 0 -10.60 6.97 -1 8 0 56.42 2.73 0 8 0 9.64 3.41 -8 9 0 -0.54 1.05 -7 9 0 48.84 3.49 -6 9 0 -1.10 4.37 -5 9 0 34.22 4.79 -4 9 0 38.30 1.44 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-0.72 -0.26 -9 13 24 -0.26 0.58 -8 13 24 -1.42 -1.63 -7 13 24 -1.55 -0.07 -6 13 24 1.31 -1.10 -5 13 24 0.58 -0.18 -4 13 24 -0.53 1.51 -3 13 24 2.00 0.99 -2 13 24 0.46 0.85 -1 13 24 -0.85 1.51 0 13 24 0.01 -0.39 -12 14 24 -0.41 0.47 -11 14 24 -0.04 1.22 -10 14 24 -1.35 0.16 -9 14 24 -1.06 -0.24 -8 14 24 -0.14 0.04 -7 14 24 -2.24 -3.37 -6 14 24 -0.93 -1.77 -5 14 24 0.82 -0.73 -4 14 24 0.22 -2.05 -3 14 24 -0.21 -0.20 -2 14 24 0.19 0.39 -11 15 24 0.51 -0.13 -10 15 24 -1.50 0.35 -9 15 24 0.12 0.01 -8 15 24 -1.59 -0.26 -7 15 24 -3.41 -0.44 -6 15 24 -0.65 1.52 -5 15 24 -0.81 0.73 -4 15 24 -1.48 0.86 0 9 25 -1.44 4.13 -9 10 25 -2.02 -0.92 -8 10 25 2.12 -1.92 -7 10 25 -0.30 -0.06 -3 10 25 -1.65 -0.99 -2 10 25 3.69 -2.81 -1 10 25 1.38 -0.52 0 10 25 1.13 0.55 -10 11 25 -2.78 1.29 -9 11 25 -1.03 -0.77 -8 11 25 1.18 -2.40 -7 11 25 -2.80 1.40 -6 11 25 -0.93 0.85 -5 11 25 -1.10 -1.35 -4 11 25 -2.25 -0.82 -3 11 25 -2.20 0.52 -2 11 25 -0.51 -0.41 -1 11 25 -0.69 0.59 0 11 25 -1.26 2.88 -11 12 25 1.04 -1.44 -10 12 25 -0.73 -0.01 -9 12 25 -0.68 -1.14 -8 12 25 0.32 0.53 -7 12 25 0.02 0.66 -6 12 25 -2.45 2.13 -5 12 25 -1.42 1.55 -4 12 25 -0.18 -0.33 -3 12 25 -1.54 1.60 -2 12 25 -0.01 0.04 -1 12 25 0.46 0.35 -9 13 25 0.04 1.56 -8 13 25 1.96 -0.48 -7 13 25 0.65 -0.28 -6 13 25 -0.98 1.62 -5 13 25 1.53 -1.64 -4 13 25 0.41 -1.47 0 6 26 4.37 -0.56 -6 7 26 -0.07 -0.36 -5 7 26 -1.45 -0.86 -4 7 26 -0.30 -2.98 -3 7 26 1.17 -2.78 -2 7 26 -0.40 0.58 -1 7 26 -0.33 -1.60 0 7 26 -2.11 -3.50 -7 8 26 0.62 -0.40 -6 8 26 3.57 -0.01 -5 8 26 -0.22 1.31 -4 8 26 -0.08 -2.46 -3 8 26 3.01 -1.18 -2 8 26 -1.53 1.38 -1 8 26 -2.41 -1.73 0 8 26 0.42 0.39 -8 9 26 0.12 0.55 -7 9 26 0.25 -1.34 -6 9 26 4.34 0.69 -5 9 26 0.19 1.69 -4 9 26 2.04 -0.24 -3 9 26 2.94 0.63 -2 9 26 -0.77 3.83 -1 9 26 1.46 1.03 0 9 26 1.30 1.12 -9 10 26 1.36 1.63 -8 10 26 -0.51 -0.52 -7 10 26 1.60 -0.87 -6 10 26 2.60 -0.98 -5 10 26 1.82 -0.14 -4 10 26 2.56 -1.23 -3 10 26 0.91 -0.87 -2 10 26 2.08 2.11 -1 10 26 -0.30 -1.14 -6 11 26 0.16 -1.11 -5 11 26 0.12 0.50 0 1 27 -0.39 -0.06 -1 2 27 0.00 -0.85 0 2 27 1.24 1.35 -2 3 27 0.15 -3.34 -1 3 27 -0.20 -1.07 0 3 27 0.79 0.72 -3 4 27 -1.05 -0.53 -2 4 27 0.83 -2.79 -1 4 27 -0.91 0.64 0 4 27 0.35 -0.95 -4 5 27 -0.39 0.83 -3 5 27 -0.27 -1.24 -2 5 27 -0.77 -1.03 -1 5 27 0.63 2.42 0 5 27 0.46 2.04 -5 6 27 2.53 -2.02 -4 6 27 1.32 -0.31 -3 6 27 0.12 -0.79 -2 6 27 1.76 -1.13 -1 6 27 1.77 1.72 0 6 27 0.46 0.96 -6 7 27 -0.79 -0.65 -5 7 27 1.07 -2.79 -4 7 27 1.18 1.61 -3 7 27 0.48 -1.62 -2 7 27 0.74 -1.03 -1 7 27 0.58 1.79 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 260918) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 1.000 -0.025 1182 673 ' ' 2 0.333 0.667 0.012 76 16 ' ' 3 0.000 0.000 0.475 1182 673 ' ' 4 0.667 0.333 0.512 76 16 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 0 1 0 1.905 0 1 1 2.621 0 0 4 7.220 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL ga_90422d_a.res in P6(3) CELL 23.3030 23.3030 21.3470 90.00 90.00 120.00 SPGR P63 # Solvent Accessible Volume = 2516 # Electrons Found in S.A.V. = 1373 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.995 0.347 0.422 ! 16.39 eA-3 C102 1.000 1.001 0.727 ! 10.95 eA-3 C103 0.625 0.684 0.446 ! 9.07 eA-3 C104 0.416 0.031 0.529 ! 6.92 eA-3 Q105 0.034 0.648 0.240 ! 6.51 eA-3 C106 0.307 0.424 0.981 ! 6.51 eA-3 C107 0.710 0.668 0.536 ! 6.40 eA-3 C108 0.030 0.619 0.889 ! 6.12 eA-3 Q109 0.357 0.073 0.696 ! 6.07 eA-3 C110 0.030 0.722 0.901 ! 5.96 eA-3 C111 0.159 0.204 0.966 ! 5.76 eA-3 C112 0.999 1.001 0.673 ! 5.60 eA-3 C113 0.077 0.086 0.770 ! 4.10 eA-3 C114 0.050 0.664 0.003 ! 3.85 eA-3 C115 0.884 0.828 0.420 ! 3.70 eA-3 C116 0.985 0.335 0.686 ! 3.58 eA-3 C117 0.943 0.971 0.275 ! 3.15 eA-3 C118 0.263 0.349 0.078 ! 3.06 eA-3 C119 0.956 1.002 0.324 ! 2.87 eA-3 C120 0.399 0.031 0.600 ! 2.79 eA-3 C121 0.045 0.961 0.234 ! 2.50 eA-3 Q122 0.313 0.443 0.122 ! 2.48 eA-3 Q123 0.618 0.921 0.117 ! 2.30 eA-3 Q124 0.949 0.318 0.388 ! 2.17 eA-3 C125 0.292 0.024 0.703 ! 2.15 eA-3 C126 0.949 0.275 0.662 ! 2.03 eA-3 C127 0.917 0.903 0.748 ! 2.00 eA-3 Q128 0.404 0.085 0.385 ! 2.00 eA-3 Q129 0.681 0.391 0.530 ! 1.94 eA-3 C130 0.398 0.118 0.552 ! 1.94 eA-3 C131 0.353 0.399 0.949 ! 1.84 eA-3 Q132 0.079 0.351 0.392 ! 1.70 eA-3 Q133 0.719 0.101 0.984 ! 1.63 eA-3 Q134 0.031 0.776 0.204 ! 1.62 eA-3 Q135 0.673 0.009 0.139 ! 1.60 eA-3 C136 0.063 0.940 0.865 ! 1.58 eA-3 Q137 0.945 0.697 0.912 ! 1.57 eA-3 Q138 0.086 0.375 0.290 ! 1.54 eA-3 Q139 0.133 0.119 0.369 ! 1.53 eA-3 C140 0.997 0.998 0.409 ! 1.51 eA-3 Q141 0.624 0.744 0.350 ! 1.47 eA-3 C142 0.997 1.002 0.776 ! 1.44 eA-3 C143 0.033 0.904 0.864 ! 1.44 eA-3 Q144 0.107 0.031 0.866 ! 1.44 eA-3 C145 0.008 0.029 0.466 ! 1.41 eA-3 Q146 0.996 0.674 0.062 ! 1.41 eA-3 C147 0.883 0.982 0.821 ! 1.40 eA-3 Q148 0.066 0.898 0.281 ! 1.40 eA-3 Q149 0.100 0.716 0.242 ! 1.37 eA-3 Q150 0.640 0.687 0.513 ! 1.37 eA-3 Q151 0.893 1.003 0.732 ! 1.35 eA-3 Q152 0.344 0.335 0.077 ! 1.34 eA-3 Q153 0.272 0.339 0.859 ! 1.31 eA-3 Q154 0.132 0.963 0.890 ! 1.29 eA-3 C155 0.333 0.663 0.034 ! 1.28 eA-3 Q156 0.710 0.049 0.166 ! 1.27 eA-3 Q157 0.372 0.370 0.136 ! 1.26 eA-3 Q158 0.125 0.142 0.770 ! 1.26 eA-3 C159 0.653 0.954 0.955 ! 1.26 eA-3 Q160 0.133 0.095 0.218 ! 1.25 eA-3 Q161 0.930 0.943 0.172 ! 1.24 eA-3 Q162 0.198 0.972 0.547 ! 1.24 eA-3 Q163 0.424 0.137 0.431 ! 1.24 eA-3 C164 0.775 0.941 0.014 ! 1.24 eA-3 Q165 0.071 0.766 0.189 ! 1.23 eA-3 Q166 0.448 0.033 0.688 ! 1.22 eA-3 Q167 0.624 0.532 0.532 ! 1.22 eA-3 C168 0.235 0.281 0.010 ! 1.21 eA-3 Q169 0.960 0.183 0.695 ! 1.21 eA-3 Q170 0.039 0.781 0.640 ! 1.20 eA-3 Q171 0.809 0.818 0.539 ! 1.18 eA-3 Q172 0.998 0.741 0.231 ! 1.17 eA-3 Q173 0.753 0.079 0.217 ! 1.17 eA-3 Q174 0.262 0.040 0.369 ! 1.16 eA-3 Q175 0.163 0.210 0.709 ! 1.14 eA-3 Q176 0.567 0.693 0.351 ! 1.14 eA-3 Q177 0.282 0.695 0.072 ! 1.12 eA-3 Q178 0.383 0.439 0.841 ! 1.12 eA-3 Q179 0.467 0.046 0.645 ! 1.11 eA-3 Q180 0.033 0.783 0.610 ! 1.10 eA-3 C181 0.230 0.007 0.522 ! 1.09 eA-3 Q182 0.320 0.286 0.086 ! 1.09 eA-3 Q183 0.790 0.952 0.829 ! 1.06 eA-3 Q184 0.999 0.094 0.515 ! 1.05 eA-3 Q185 0.994 0.739 0.157 ! 1.04 eA-3 Q186 0.600 0.257 0.554 ! 1.03 eA-3 Q187 0.350 0.908 0.306 ! 1.03 eA-3 Q188 0.877 0.819 0.727 ! 1.03 eA-3 Q189 0.382 0.969 0.777 ! 1.03 eA-3 Q190 0.601 0.038 0.835 ! 1.02 eA-3 Q191 0.794 0.779 0.578 ! 1.00 eA-3 Q192 0.991 0.278 0.757 ! 0.99 eA-3 Q193 0.009 0.438 0.653 ! 0.99 eA-3 Q194 0.580 0.024 0.853 ! 0.97 eA-3 Q195 0.678 0.085 0.830 ! 0.97 eA-3 Q196 0.192 0.188 0.835 ! 0.97 eA-3 Q197 0.317 0.479 0.964 ! 0.97 eA-3 Q198 0.352 0.947 0.923 ! 0.96 eA-3 Q199 0.186 0.283 0.022 ! 0.96 eA-3 ) ; _shelx_fab_checksum 64151 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-x, -y, z+1/2' 'y, -x+y, z+1/2' 'x-y, x, 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 Rh1 Rh 0.64341(2) 1.05603(2) 0.45181(3) 0.04473(17) Uani 1 1 d . . . . . Rh2 Rh 0.74120(3) 0.94261(3) 0.62120(3) 0.04718(18) Uani 1 1 d . . . . . Ca1 Ca 0.333333 0.666667 0.30768(16) 0.0506(6) Uani 1 3 d S T P . . S1 S 0.3051(3) 0.5240(3) 0.2059(3) 0.1133(14) Uani 1 1 d . U . . . S2 S 0.333333 0.666667 0.7467(2) 0.0572(8) Uani 1 3 d S T P . . N1 N 0.6869(3) 0.9923(3) 0.4521(4) 0.0450(13) Uani 1 1 d . . . . . N2 N 0.6342(3) 1.0288(3) 0.5501(3) 0.0420(13) Uani 1 1 d . . . . . N3 N 0.6760(3) 0.9854(3) 0.6200(3) 0.0402(11) Uani 1 1 d . . . . . N4 N 0.7289(4) 0.9489(4) 0.5209(4) 0.0492(15) Uani 1 1 d . . . . . N5 N 0.5488(3) 0.9732(3) 0.4319(3) 0.0420(14) Uani 1 1 d . . . . . N6 N 0.1878(3) 0.3428(3) 0.6206(4) 0.0501(14) Uani 1 1 d . . . . . N7 N 0.3060(3) 0.8099(3) 0.4140(4) 0.0461(14) Uani 1 1 d . . . . . H7 H 0.312570 0.847847 0.429166 0.055 Uiso 1 1 calc R U . . . O1 O 0.3549(3) 0.7577(3) 0.3668(3) 0.0550(14) Uani 1 1 d . . . . . N8 N 0.1763(4) 0.5539(4) 0.6538(4) 0.0545(17) Uani 1 1 d . . . . . H8 H 0.210221 0.558876 0.676091 0.065 Uiso 1 1 calc R U . . . O2 O 0.0896(3) 0.4862(3) 0.5915(4) 0.0642(17) Uani 1 1 d . . . . . O3 O 0.3140(5) 0.5774(5) 0.2454(5) 0.087(3) Uani 1 1 d . . . . . O4 O 0.3401(11) 0.4926(13) 0.2215(12) 0.200(9) Uani 1 1 d . U . . . O5 O 0.3183(11) 0.5396(12) 0.1413(8) 0.187(8) Uani 1 1 d . U . . . O6 O 0.2955(4) 0.5978(4) 0.7301(4) 0.076(2) Uani 1 1 d . . . . . C1 C 0.6994(3) 0.9843(4) 0.5109(3) 0.0389(14) Uani 1 1 d . . . . . C2 C 0.6712(4) 1.0023(4) 0.5614(4) 0.0405(14) Uani 1 1 d . . . . . C3 C 0.6092(4) 1.0306(4) 0.6095(4) 0.0441(16) Uani 1 1 d . . . . . C4 C 0.5643(4) 1.0494(4) 0.6289(5) 0.055(2) Uani 1 1 d . . . . . H4 H 0.544741 1.065900 0.600327 0.066 Uiso 1 1 calc R U . . . C5 C 0.5491(5) 1.0428(6) 0.6929(6) 0.065(3) Uani 1 1 d . . . . . H5 H 0.521367 1.058719 0.708176 0.078 Uiso 1 1 calc R U . . . C6 C 0.5719(6) 1.0149(6) 0.7341(5) 0.066(2) Uani 1 1 d . . . . . H6 H 0.557446 1.009073 0.776437 0.079 Uiso 1 1 calc R U . . . C7 C 0.6164(4) 0.9944(5) 0.7155(4) 0.0536(19) Uani 1 1 d . . . . . H7A H 0.633016 0.975273 0.744341 0.064 Uiso 1 1 calc R U . . . C8 C 0.6351(4) 1.0034(4) 0.6531(4) 0.0447(16) Uani 1 1 d . . . . . C9 C 0.7419(6) 0.9347(6) 0.4624(6) 0.074(3) Uani 1 1 d D . . . . C10 C 0.7838(10) 0.9123(10) 0.4392(11) 0.058(5) Uani 0.519(19) 1 d . U P A 1 H10 H 0.806542 0.898757 0.467061 0.070 Uiso 0.519(19) 1 calc R U P A 1 C11 C 0.7912(14) 0.9104(14) 0.3757(10) 0.076(7) Uani 0.519(19) 1 d . U P A 1 H11 H 0.818130 0.893401 0.360743 0.091 Uiso 0.519(19) 1 calc R U P A 1 C12 C 0.7617(13) 0.9320(12) 0.3313(10) 0.074(6) Uani 0.519(19) 1 d . U P A 1 H12 H 0.763091 0.923123 0.288076 0.088 Uiso 0.519(19) 1 calc R U P A 1 C13 C 0.7314(11) 0.9654(10) 0.3505(10) 0.058(5) Uani 0.519(19) 1 d . U P A 1 H13 H 0.720525 0.989368 0.321540 0.069 Uiso 0.519(19) 1 calc R U P A 1 C10' C 0.7455(8) 0.8768(9) 0.4437(8) 0.068(6) Uani 0.481(19) 1 d D U P A 2 H10' H 0.761759 0.857799 0.473211 0.082 Uiso 0.481(19) 1 calc R U P A 2 C11' C 0.7258(9) 0.8462(10) 0.3824(8) 0.060(5) Uani 0.481(19) 1 d D U P A 2 H11' H 0.728485 0.807824 0.372539 0.072 Uiso 0.481(19) 1 calc R U P A 2 C12' C 0.7024(9) 0.8745(9) 0.3374(8) 0.052(5) Uani 0.481(19) 1 d D U P A 2 H12' H 0.690351 0.856855 0.296332 0.062 Uiso 0.481(19) 1 calc R U P A 2 C13' C 0.6974(10) 0.9336(10) 0.3576(7) 0.055(5) Uani 0.481(19) 1 d D U P A 2 H13' H 0.680769 0.952105 0.328031 0.066 Uiso 0.481(19) 1 calc R U P A 2 C14 C 0.7157(5) 0.9637(5) 0.4175(4) 0.063(2) Uani 1 1 d D . . . . C15 C 0.5378(4) 0.9375(4) 0.3793(4) 0.0442(16) Uani 1 1 d . . . . . H15 H 0.573739 0.949508 0.351278 0.053 Uiso 1 1 calc R U . . . C16 C 0.4766(4) 0.8842(4) 0.3639(4) 0.0467(17) Uani 1 1 d . . . . . H16 H 0.470882 0.859857 0.326476 0.056 Uiso 1 1 calc R U . . . C17 C 0.4237(4) 0.8670(4) 0.4042(4) 0.0462(17) Uani 1 1 d . . . . . C18 C 0.4350(4) 0.9035(4) 0.4595(4) 0.0470(16) Uani 1 1 d . . . . . H18 H 0.400334 0.892480 0.488801 0.056 Uiso 1 1 calc R U . . . C19 C 0.4980(4) 0.9561(4) 0.4704(4) 0.0451(17) Uani 1 1 d . . . . . H19 H 0.505410 0.981412 0.507459 0.054 Uiso 1 1 calc R U . . . C20 C 0.3572(4) 0.8061(4) 0.3930(4) 0.0448(16) Uani 1 1 d . . . . . C21 C 0.2384(4) 0.7530(4) 0.4131(5) 0.0508(18) Uani 1 1 d . . . . . H21A H 0.235056 0.722184 0.379500 0.061 Uiso 1 1 calc R U . . . H21B H 0.207119 0.768771 0.402849 0.061 Uiso 1 1 calc R U . . . C22 C 0.2177(4) 0.7156(4) 0.4749(4) 0.0445(16) Uani 1 1 d . . . . . C23 C 0.1624(4) 0.7045(4) 0.5057(4) 0.0440(16) Uani 1 1 d . . . . . H23 H 0.136152 0.721629 0.489198 0.053 Uiso 1 1 calc R U . . . C24 C 0.1434(4) 0.6682(4) 0.5615(4) 0.0484(17) Uani 1 1 d . . . . . H24 H 0.103684 0.660304 0.581515 0.058 Uiso 1 1 calc R U . . . C25 C 0.1801(4) 0.6436(4) 0.5883(4) 0.0460(17) Uani 1 1 d . . . . . C26 C 0.2354(4) 0.6542(5) 0.5571(5) 0.057(2) Uani 1 1 d . . . . . H26 H 0.261678 0.637216 0.573795 0.068 Uiso 1 1 calc R U . . . C27 C 0.2545(4) 0.6898(5) 0.5005(5) 0.058(2) Uani 1 1 d . . . . . H27 H 0.293325 0.696284 0.479643 0.070 Uiso 1 1 calc R U . . . C28 C 0.1596(5) 0.6062(5) 0.6498(5) 0.0537(19) Uani 1 1 d . . . . . H28A H 0.181629 0.637862 0.684626 0.064 Uiso 1 1 calc R U . . . H28B H 0.111158 0.586515 0.655190 0.064 Uiso 1 1 calc R U . . . C29 C 0.1372(4) 0.4968(4) 0.6216(5) 0.0544(18) Uani 1 1 d . . . . . C30 C 0.2151(4) 0.3911(4) 0.6649(4) 0.0496(18) Uani 1 1 d . . . . . H30 H 0.243871 0.389368 0.695341 0.059 Uiso 1 1 calc R U . . . C31 C 0.2022(4) 0.4416(4) 0.6665(4) 0.0513(18) Uani 1 1 d . . . . . H31 H 0.223482 0.475646 0.696878 0.062 Uiso 1 1 calc R U . . . C32 C 0.1581(4) 0.4440(4) 0.6243(5) 0.0503(17) Uani 1 1 d . . . . . C33 C 0.1307(5) 0.3954(5) 0.5799(5) 0.060(2) Uani 1 1 d . . . . . H33 H 0.101155 0.396108 0.549740 0.072 Uiso 1 1 calc R U . . . C34 C 0.1459(4) 0.3454(5) 0.5788(5) 0.0550(19) Uani 1 1 d . . . . . H34 H 0.126218 0.311818 0.547787 0.066 Uiso 1 1 calc R U . . . C35 C 0.6331(5) 1.1423(4) 0.4420(5) 0.055(2) Uani 1 1 d . . . . . C36 C 0.6968(7) 1.1611(5) 0.4732(6) 0.079(3) Uani 1 1 d . . . . . C37 C 0.7348(5) 1.1470(5) 0.4337(6) 0.073(3) Uani 1 1 d . . . . . C38 C 0.6970(5) 1.1191(6) 0.3739(5) 0.068(3) Uani 1 1 d . . . . . C39 C 0.6372(5) 1.1202(5) 0.3812(5) 0.058(2) Uani 1 1 d . . . . . C40 C 0.5775(7) 1.1501(6) 0.4671(6) 0.077(3) Uani 1 1 d . . . . . H40A H 0.576554 1.186707 0.445429 0.116 Uiso 1 1 calc R U . . . H40B H 0.584006 1.159685 0.512091 0.116 Uiso 1 1 calc R U . . . H40C H 0.535387 1.109033 0.460315 0.116 Uiso 1 1 calc R U . . . C41 C 0.7122(10) 1.1893(7) 0.5388(8) 0.111(6) Uani 1 1 d . . . . . H41A H 0.742936 1.177793 0.558814 0.166 Uiso 1 1 calc R U . . . H41B H 0.671108 1.170709 0.563144 0.166 Uiso 1 1 calc R U . . . H41C H 0.732478 1.237591 0.536821 0.166 Uiso 1 1 calc R U . . . C42 C 0.8027(6) 1.1536(7) 0.4429(10) 0.109(6) Uani 1 1 d . . . . . H42A H 0.836844 1.200562 0.442297 0.164 Uiso 1 1 calc R U . . . H42B H 0.811061 1.130316 0.409037 0.164 Uiso 1 1 calc R U . . . H42C H 0.803797 1.134136 0.483244 0.164 Uiso 1 1 calc R U . . . C43 C 0.7244(9) 1.1034(9) 0.3194(8) 0.108(5) Uani 1 1 d . . . . . H43A H 0.688444 1.075616 0.290411 0.163 Uiso 1 1 calc R U . . . H43B H 0.746982 1.079609 0.332795 0.163 Uiso 1 1 calc R U . . . H43C H 0.756076 1.144574 0.298204 0.163 Uiso 1 1 calc R U . . . C44 C 0.5849(6) 1.0983(6) 0.3308(6) 0.074(3) Uani 1 1 d . . . . . H44A H 0.602671 1.128422 0.294912 0.111 Uiso 1 1 calc R U . . . H44B H 0.546063 1.099126 0.347400 0.111 Uiso 1 1 calc R U . . . H44C H 0.571899 1.053201 0.317441 0.111 Uiso 1 1 calc R U . . . C45 C 0.8340(4) 1.0278(5) 0.6486(5) 0.060(2) Uani 1 1 d . . . . . C46 C 0.7959(5) 0.9908(7) 0.7044(5) 0.073(3) Uani 1 1 d . . . . . C47 C 0.7871(5) 0.9250(7) 0.7015(5) 0.074(3) Uani 1 1 d . . . . . C48 C 0.8169(5) 0.9196(7) 0.6470(6) 0.072(3) Uani 1 1 d . . . . . C49 C 0.8483(4) 0.9852(5) 0.6161(5) 0.060(2) Uani 1 1 d . . . . . C50 C 0.8555(6) 1.0988(7) 0.6323(9) 0.093(4) Uani 1 1 d . . . . . H50A H 0.824582 1.110954 0.650987 0.139 Uiso 1 1 calc R U . . . H50B H 0.855596 1.103550 0.586683 0.139 Uiso 1 1 calc R U . . . H50C H 0.900141 1.127995 0.648660 0.139 Uiso 1 1 calc R U . . . C51 C 0.7771(8) 1.0251(11) 0.7522(8) 0.119(7) Uani 1 1 d . . . . . H51A H 0.736962 0.992431 0.774129 0.178 Uiso 1 1 calc R U . . . H51B H 0.768662 1.057675 0.731529 0.178 Uiso 1 1 calc R U . . . H51C H 0.813282 1.047616 0.782443 0.178 Uiso 1 1 calc R U . . . C52 C 0.7517(7) 0.8725(10) 0.7489(7) 0.107(6) Uani 1 1 d . . . . . H52A H 0.717536 0.832280 0.728289 0.161 Uiso 1 1 calc R U . . . H52B H 0.730948 0.887542 0.779767 0.161 Uiso 1 1 calc R U . . . H52C H 0.783277 0.862864 0.770140 0.161 Uiso 1 1 calc R U . . . C53 C 0.8236(7) 0.8612(8) 0.6287(9) 0.096(4) Uani 1 1 d . . . . . H53A H 0.852915 0.856325 0.658439 0.144 Uiso 1 1 calc R U . . . H53B H 0.842372 0.868093 0.586503 0.144 Uiso 1 1 calc R U . . . H53C H 0.779862 0.821077 0.629305 0.144 Uiso 1 1 calc R U . . . C54 C 0.8871(7) 0.9978(8) 0.5565(7) 0.085(4) Uani 1 1 d . . . . . H54A H 0.921634 1.044579 0.554493 0.127 Uiso 1 1 calc R U . . . H54B H 0.857309 0.987051 0.520498 0.127 Uiso 1 1 calc R U . . . H54C H 0.907683 0.970005 0.555527 0.127 Uiso 1 1 calc R U . . . C55 C 0.2187(18) 0.4603(16) 0.2121(14) 0.189(12) Uani 1 1 d D U . . . C56 C 0.333333 0.666667 0.8300(10) 0.071(5) Uani 1 3 d S T P . . F1 F 0.2043(12) 0.4522(10) 0.2709(8) 0.211(8) Uani 1 1 d D U . . . F2 F 0.1796(11) 0.4801(17) 0.1942(15) 0.272(13) Uani 1 1 d D U . . . F3 F 0.2081(16) 0.4037(15) 0.1778(16) 0.319(15) Uani 1 1 d D U . . . F4 F 0.2721(5) 0.6333(5) 0.8524(4) 0.107(3) Uani 1 1 d . . . . . C57 C 0.2951(10) 0.4667(13) 0.8248(9) 0.125(7) Uani 1 1 d . . . . . O9 O 0.2574(5) 0.3979(7) 0.8134(5) 0.103(3) Uani 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 Rh1 0.0306(2) 0.0351(3) 0.0603(3) 0.0105(3) 0.0000(2) 0.01029(19) Rh2 0.0345(3) 0.0618(4) 0.0453(3) 0.0003(3) -0.0063(2) 0.0241(2) Ca1 0.0369(8) 0.0369(8) 0.0782(19) 0.000 0.000 0.0184(4) S1 0.110(3) 0.112(3) 0.129(4) -0.031(3) -0.041(3) 0.064(3) S2 0.0516(12) 0.0516(12) 0.068(2) 0.000 0.000 0.0258(6) N1 0.037(3) 0.059(4) 0.046(3) 0.004(3) 0.001(3) 0.029(3) N2 0.039(3) 0.038(3) 0.048(3) 0.005(3) 0.002(2) 0.018(3) N3 0.033(3) 0.038(3) 0.045(3) -0.004(3) -0.005(3) 0.015(2) N4 0.051(4) 0.062(4) 0.046(4) 0.003(3) -0.003(3) 0.037(3) N5 0.030(3) 0.036(3) 0.056(4) 0.004(2) -0.001(2) 0.014(2) N6 0.043(3) 0.047(3) 0.054(3) 0.009(3) 0.008(3) 0.017(3) N7 0.031(3) 0.030(3) 0.072(4) -0.001(3) -0.002(3) 0.011(2) O1 0.045(3) 0.040(3) 0.076(4) -0.004(3) -0.007(3) 0.018(2) N8 0.041(3) 0.056(4) 0.067(4) 0.007(3) -0.001(3) 0.025(3) O2 0.045(3) 0.057(4) 0.088(5) 0.015(3) -0.002(3) 0.024(3) O3 0.078(5) 0.076(5) 0.102(6) -0.026(5) -0.005(5) 0.033(4) O4 0.178(15) 0.26(2) 0.221(18) -0.037(15) -0.059(13) 0.154(15) O5 0.168(15) 0.239(19) 0.108(10) -0.011(11) 0.010(9) 0.066(13) O6 0.072(5) 0.061(4) 0.089(6) -0.013(4) -0.016(4) 0.028(4) C1 0.030(3) 0.040(3) 0.042(4) 0.000(3) 0.002(3) 0.014(3) C2 0.035(3) 0.037(3) 0.048(4) 0.002(3) 0.004(3) 0.016(3) C3 0.040(4) 0.036(3) 0.050(4) -0.001(3) -0.003(3) 0.015(3) C4 0.049(4) 0.048(4) 0.069(6) -0.002(4) 0.004(4) 0.024(4) C5 0.054(5) 0.065(6) 0.079(7) -0.014(5) 0.008(5) 0.032(5) C6 0.066(6) 0.067(6) 0.059(5) -0.004(4) 0.013(4) 0.028(5) C7 0.045(4) 0.059(5) 0.051(4) -0.005(4) 0.004(3) 0.023(4) C8 0.040(4) 0.042(4) 0.047(4) 0.000(3) 0.001(3) 0.017(3) C9 0.090(8) 0.106(9) 0.060(6) -0.022(6) -0.020(5) 0.075(7) C10 0.049(9) 0.054(9) 0.071(11) -0.010(8) -0.003(8) 0.026(8) C11 0.110(16) 0.104(15) 0.060(10) -0.014(10) -0.007(10) 0.088(14) C12 0.100(15) 0.088(13) 0.045(9) -0.010(8) -0.014(9) 0.056(12) C13 0.057(10) 0.047(10) 0.049(9) -0.006(8) -0.003(8) 0.011(8) C10' 0.092(15) 0.112(17) 0.042(9) -0.005(10) 0.004(10) 0.082(14) C11' 0.064(11) 0.072(12) 0.057(10) 0.004(8) 0.009(8) 0.044(10) C12' 0.063(10) 0.059(10) 0.048(9) 0.001(7) 0.004(7) 0.041(9) C13' 0.093(15) 0.067(13) 0.032(8) -0.009(8) -0.009(9) 0.060(12) C14 0.082(7) 0.077(6) 0.050(5) -0.007(4) -0.008(4) 0.055(6) C15 0.039(4) 0.039(4) 0.055(4) 0.010(3) 0.003(3) 0.020(3) C16 0.044(4) 0.045(4) 0.057(4) 0.006(3) 0.000(3) 0.026(3) C17 0.035(4) 0.038(4) 0.063(5) 0.006(3) -0.003(3) 0.017(3) C18 0.036(3) 0.042(4) 0.062(5) 0.003(3) 0.005(3) 0.019(3) C19 0.034(3) 0.038(3) 0.059(5) -0.001(3) -0.002(3) 0.015(3) C20 0.043(4) 0.037(4) 0.056(4) 0.006(3) 0.002(3) 0.022(3) C21 0.033(4) 0.040(4) 0.071(5) 0.003(4) -0.002(3) 0.012(3) C22 0.038(3) 0.033(3) 0.064(5) 0.003(3) 0.001(3) 0.019(3) C23 0.035(3) 0.041(4) 0.057(4) -0.008(3) -0.008(3) 0.020(3) C24 0.038(4) 0.051(4) 0.061(5) -0.003(4) 0.002(3) 0.026(3) C25 0.041(4) 0.040(4) 0.059(5) -0.005(3) 0.000(3) 0.022(3) C26 0.037(4) 0.059(5) 0.082(6) 0.011(4) 0.006(4) 0.030(4) C27 0.042(4) 0.059(5) 0.082(6) 0.021(5) 0.016(4) 0.031(4) C28 0.048(4) 0.056(5) 0.062(5) 0.010(4) 0.007(4) 0.029(4) C29 0.045(4) 0.050(4) 0.067(5) 0.010(4) 0.009(4) 0.022(3) C30 0.049(4) 0.046(4) 0.052(4) 0.008(3) 0.002(3) 0.023(3) C31 0.047(4) 0.048(4) 0.055(4) 0.009(3) 0.002(3) 0.021(4) C32 0.032(3) 0.048(4) 0.065(5) 0.018(4) 0.004(4) 0.016(3) C33 0.055(5) 0.055(5) 0.061(5) 0.009(4) -0.001(4) 0.022(4) C34 0.044(4) 0.053(5) 0.062(5) 0.008(4) 0.002(4) 0.020(4) C35 0.056(5) 0.036(4) 0.066(5) 0.003(4) -0.007(4) 0.019(3) C36 0.084(8) 0.046(5) 0.081(7) 0.003(5) -0.019(6) 0.013(5) C37 0.047(5) 0.053(5) 0.090(8) 0.018(5) -0.006(5) 0.004(4) C38 0.050(5) 0.065(6) 0.070(6) 0.020(5) 0.010(4) 0.016(4) C39 0.051(5) 0.043(4) 0.068(5) 0.013(4) -0.004(4) 0.015(4) C40 0.100(8) 0.067(6) 0.081(8) 0.006(5) -0.005(6) 0.054(6) C41 0.126(13) 0.054(6) 0.108(11) -0.007(7) -0.048(10) 0.011(7) C42 0.055(6) 0.079(8) 0.153(15) 0.027(10) -0.005(8) 0.002(6) C43 0.108(12) 0.106(11) 0.098(10) 0.034(9) 0.044(9) 0.043(10) C44 0.063(6) 0.067(6) 0.090(8) 0.006(6) -0.014(5) 0.031(5) C45 0.036(4) 0.063(5) 0.071(6) -0.002(4) -0.012(4) 0.016(4) C46 0.037(4) 0.105(9) 0.057(5) -0.008(5) -0.012(4) 0.021(5) C47 0.048(5) 0.099(9) 0.062(6) 0.019(6) -0.013(4) 0.026(5) C48 0.049(5) 0.100(8) 0.071(6) 0.017(6) 0.001(4) 0.041(5) C49 0.042(4) 0.075(6) 0.067(5) 0.008(5) 0.002(4) 0.032(4) C50 0.055(6) 0.075(7) 0.123(12) -0.007(8) -0.003(7) 0.014(5) C51 0.080(9) 0.161(17) 0.095(10) -0.061(11) -0.041(8) 0.045(10) C52 0.070(8) 0.145(14) 0.075(8) 0.039(9) -0.008(6) 0.030(8) C53 0.067(7) 0.103(9) 0.129(12) 0.015(9) -0.020(8) 0.051(7) C54 0.071(7) 0.107(10) 0.087(8) 0.021(7) 0.010(6) 0.053(7) C55 0.18(2) 0.17(2) 0.19(2) -0.010(18) 0.02(2) 0.062(16) C56 0.076(7) 0.076(7) 0.062(10) 0.000 0.000 0.038(4) F1 0.244(18) 0.192(15) 0.133(11) -0.010(10) -0.019(11) 0.060(13) F2 0.170(16) 0.37(3) 0.30(2) -0.038(19) 0.001(15) 0.156(18) F3 0.31(2) 0.243(19) 0.28(2) -0.111(18) -0.038(18) 0.038(16) F4 0.103(6) 0.125(7) 0.091(5) 0.011(5) 0.020(5) 0.055(6) C57 0.091(11) 0.16(2) 0.104(12) 0.026(12) -0.003(9) 0.051(12) O9 0.071(5) 0.133(9) 0.097(7) -0.018(6) -0.007(5) 0.046(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0148 0.0070 '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' Ca Ca 0.3953 1.0257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0599 0.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -0.0162 2.8654 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.2924 0.4247 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N5 Rh1 C35 106.3(3) . . ? N5 Rh1 C38 116.7(4) . . ? C35 Rh1 C38 65.5(4) . . ? N5 Rh1 C37 157.3(4) . . ? C35 Rh1 C37 65.2(4) . . ? C38 Rh1 C37 40.7(5) . . ? N5 Rh1 C36 144.8(4) . . ? C35 Rh1 C36 40.0(4) . . ? C38 Rh1 C36 65.4(5) . . ? C37 Rh1 C36 37.1(5) . . ? N5 Rh1 N2 91.2(2) . . ? C35 Rh1 N2 109.0(3) . . ? C38 Rh1 N2 152.0(4) . . ? C37 Rh1 N2 111.4(4) . . ? C36 Rh1 N2 92.5(4) . . ? N5 Rh1 N1 90.3(2) . . ? C35 Rh1 N1 161.1(3) . . ? C38 Rh1 N1 99.1(4) . . ? C37 Rh1 N1 96.0(4) . . ? C36 Rh1 N1 124.7(4) . . ? N2 Rh1 N1 79.0(3) . . ? N5 Rh1 C39 95.2(3) . . ? C35 Rh1 C39 38.2(4) . . ? C38 Rh1 C39 38.1(4) . . ? C37 Rh1 C39 64.7(4) . . ? C36 Rh1 C39 64.4(4) . . ? N2 Rh1 C39 147.0(4) . . ? N1 Rh1 C39 133.1(4) . . ? N6 Rh2 C46 123.4(4) 2_665 . ? N6 Rh2 C48 99.5(4) 2_665 . ? C46 Rh2 C48 64.7(5) . . ? N6 Rh2 C45 160.8(3) 2_665 . ? C46 Rh2 C45 40.1(4) . . ? C48 Rh2 C45 65.9(5) . . ? N6 Rh2 C47 94.6(4) 2_665 . ? C46 Rh2 C47 39.1(5) . . ? C48 Rh2 C47 37.6(5) . . ? C45 Rh2 C47 66.3(4) . . ? N6 Rh2 N4 89.1(3) 2_665 . ? C46 Rh2 N4 147.4(4) . . ? C48 Rh2 N4 114.9(4) . . ? C45 Rh2 N4 108.0(4) . . ? C47 Rh2 N4 152.4(4) . . ? N6 Rh2 C49 135.8(3) 2_665 . ? C46 Rh2 C49 63.8(4) . . ? C48 Rh2 C49 39.9(4) . . ? C45 Rh2 C49 37.2(4) . . ? C47 Rh2 C49 64.2(4) . . ? N4 Rh2 C49 94.5(4) . . ? N6 Rh2 N3 90.5(2) 2_665 . ? C46 Rh2 N3 97.9(4) . . ? C48 Rh2 N3 162.6(4) . . ? C45 Rh2 N3 100.8(3) . . ? C47 Rh2 N3 127.9(4) . . ? N4 Rh2 N3 79.2(3) . . ? C49 Rh2 N3 133.5(3) . . ? O1 Ca1 O1 92.7(3) 2_665 3_565 ? O1 Ca1 O1 92.7(3) 2_665 . ? O1 Ca1 O1 92.7(3) 3_565 . ? O1 Ca1 O3 89.2(3) 2_665 . ? O1 Ca1 O3 87.8(3) 3_565 . ? O1 Ca1 O3 178.0(4) . . ? O1 Ca1 O3 87.8(3) 2_665 3_565 ? O1 Ca1 O3 178.0(3) 3_565 3_565 ? O1 Ca1 O3 89.2(3) . 3_565 ? O3 Ca1 O3 90.3(4) . 3_565 ? O1 Ca1 O3 178.0(3) 2_665 2_665 ? O1 Ca1 O3 89.2(3) 3_565 2_665 ? O1 Ca1 O3 87.8(3) . 2_665 ? O3 Ca1 O3 90.3(4) . 2_665 ? O3 Ca1 O3 90.3(4) 3_565 2_665 ? O4 S1 O5 105.1(16) . . ? O4 S1 O3 116.9(11) . . ? O5 S1 O3 115.6(12) . . ? O4 S1 C55 104.9(17) . . ? O5 S1 C55 106.9(13) . . ? O3 S1 C55 106.7(11) . . ? O6 S2 O6 114.1(3) 2_665 . ? O6 S2 O6 114.1(3) 2_665 3_565 ? O6 S2 O6 114.1(3) . 3_565 ? O6 S2 C56 104.3(4) 2_665 . ? O6 S2 C56 104.3(4) . . ? O6 S2 C56 104.3(4) 3_565 . ? C1 N1 C14 104.2(7) . . ? C1 N1 Rh1 108.0(5) . . ? C14 N1 Rh1 146.8(6) . . ? C2 N2 C3 103.2(6) . . ? C2 N2 Rh1 108.9(5) . . ? C3 N2 Rh1 147.7(5) . . ? C2 N3 C8 102.2(6) . . ? C2 N3 Rh2 109.0(5) . . ? C8 N3 Rh2 148.7(6) . . ? C1 N4 C9 104.5(7) . . ? C1 N4 Rh2 109.1(5) . . ? C9 N4 Rh2 146.3(6) . . ? C19 N5 C15 117.8(7) . . ? C19 N5 Rh1 120.9(5) . . ? C15 N5 Rh1 121.3(5) . . ? C34 N6 C30 118.1(8) . . ? C34 N6 Rh2 119.3(6) . 3_565 ? C30 N6 Rh2 122.3(6) . 3_565 ? C20 N7 C21 122.3(7) . . ? C20 N7 H7 118.9 . . ? C21 N7 H7 118.9 . . ? C20 O1 Ca1 168.7(6) . . ? C29 N8 C28 117.5(8) . . ? C29 N8 H8 121.3 . . ? C28 N8 H8 121.3 . . ? S1 O3 Ca1 177.3(7) . . ? N1 C1 N4 117.4(7) . . ? N1 C1 C2 120.5(7) . . ? N4 C1 C2 121.1(7) . . ? N2 C2 N3 119.0(7) . . ? N2 C2 C1 120.5(7) . . ? N3 C2 C1 120.1(7) . . ? C4 C3 N2 132.1(8) . . ? C4 C3 C8 120.2(8) . . ? N2 C3 C8 107.6(7) . . ? C3 C4 C5 116.5(9) . . ? C3 C4 H4 121.8 . . ? C5 C4 H4 121.8 . . ? C6 C5 C4 123.4(9) . . ? C6 C5 H5 118.3 . . ? C4 C5 H5 118.3 . . ? C5 C6 C7 121.1(9) . . ? C5 C6 H6 119.5 . . ? C7 C6 H6 119.5 . . ? C8 C7 C6 116.9(9) . . ? C8 C7 H7A 121.5 . . ? C6 C7 H7A 121.5 . . ? C7 C8 N3 130.2(8) . . ? C7 C8 C3 121.7(8) . . ? N3 C8 C3 107.9(7) . . ? N4 C9 C10 133.8(13) . . ? N4 C9 C10' 127.0(11) . . ? N4 C9 C14 107.0(8) . . ? C10 C9 C14 117.7(13) . . ? C10' C9 C14 118.6(12) . . ? C11 C10 C9 118.9(18) . . ? C11 C10 H10 120.6 . . ? C9 C10 H10 120.6 . . ? C10 C11 C12 124.4(19) . . ? C10 C11 H11 117.8 . . ? C12 C11 H11 117.8 . . ? C13 C12 C11 119.5(19) . . ? C13 C12 H12 120.3 . . ? C11 C12 H12 120.3 . . ? C12 C13 C14 118.4(19) . . ? C12 C13 H13 120.8 . . ? C14 C13 H13 120.8 . . ? C11' C10' C9 123.7(16) . . ? C11' C10' H10' 118.1 . . ? C9 C10' H10' 118.1 . . ? C12' C11' C10' 118.8(18) . . ? C12' C11' H11' 120.6 . . ? C10' C11' H11' 120.6 . . ? C11' C12' C13' 117.2(16) . . ? C11' C12' H12' 121.4 . . ? C13' C12' H12' 121.4 . . ? C14 C13' C12' 124.8(15) . . ? C14 C13' H13' 117.6 . . ? C12' C13' H13' 117.6 . . ? N1 C14 C13' 128.8(10) . . ? N1 C14 C13 133.3(12) . . ? N1 C14 C9 106.7(8) . . ? C13' C14 C9 116.8(11) . . ? C13 C14 C9 119.4(12) . . ? N5 C15 C16 123.1(8) . . ? N5 C15 H15 118.5 . . ? C16 C15 H15 118.5 . . ? C15 C16 C17 118.7(8) . . ? C15 C16 H16 120.7 . . ? C17 C16 H16 120.7 . . ? C16 C17 C18 118.4(7) . . ? C16 C17 C20 121.3(8) . . ? C18 C17 C20 120.0(7) . . ? C19 C18 C17 118.3(8) . . ? C19 C18 H18 120.9 . . ? C17 C18 H18 120.9 . . ? N5 C19 C18 123.7(8) . . ? N5 C19 H19 118.2 . . ? C18 C19 H19 118.2 . . ? O1 C20 N7 126.0(8) . . ? O1 C20 C17 119.1(7) . . ? N7 C20 C17 114.9(7) . . ? N7 C21 C22 113.3(7) . . ? N7 C21 H21A 108.9 . . ? C22 C21 H21A 108.9 . . ? N7 C21 H21B 108.9 . . ? C22 C21 H21B 108.9 . . ? H21A C21 H21B 107.7 . . ? C23 C22 C27 117.6(8) . . ? C23 C22 C21 121.9(7) . . ? C27 C22 C21 120.4(7) . . ? C22 C23 C24 120.9(7) . . ? C22 C23 H23 119.6 . . ? C24 C23 H23 119.6 . . ? C25 C24 C23 122.2(8) . . ? C25 C24 H24 118.9 . . ? C23 C24 H24 118.9 . . ? C26 C25 C24 116.8(8) . . ? C26 C25 C28 121.9(8) . . ? C24 C25 C28 121.3(8) . . ? C25 C26 C27 121.5(8) . . ? C25 C26 H26 119.3 . . ? C27 C26 H26 119.3 . . ? C22 C27 C26 121.0(8) . . ? C22 C27 H27 119.5 . . ? C26 C27 H27 119.5 . . ? N8 C28 C25 113.1(7) . . ? N8 C28 H28A 109.0 . . ? C25 C28 H28A 109.0 . . ? N8 C28 H28B 109.0 . . ? C25 C28 H28B 109.0 . . ? H28A C28 H28B 107.8 . . ? O2 C29 N8 124.7(8) . . ? O2 C29 C32 119.3(9) . . ? N8 C29 C32 116.0(8) . . ? C31 C30 N6 121.6(8) . . ? C31 C30 H30 119.2 . . ? N6 C30 H30 119.2 . . ? C30 C31 C32 120.6(9) . . ? C30 C31 H31 119.7 . . ? C32 C31 H31 119.7 . . ? C33 C32 C31 117.6(9) . . ? C33 C32 C29 115.8(8) . . ? C31 C32 C29 126.6(9) . . ? C32 C33 C34 120.2(9) . . ? C32 C33 H33 119.9 . . ? C34 C33 H33 119.9 . . ? N6 C34 C33 121.7(9) . . ? N6 C34 H34 119.1 . . ? C33 C34 H34 119.1 . . ? C39 C35 C36 106.3(10) . . ? C39 C35 C40 126.3(9) . . ? C36 C35 C40 127.2(11) . . ? C39 C35 Rh1 71.9(5) . . ? C36 C35 Rh1 70.6(6) . . ? C40 C35 Rh1 126.0(7) . . ? C37 C36 C35 108.8(10) . . ? C37 C36 C41 129.1(14) . . ? C35 C36 C41 122.0(15) . . ? C37 C36 Rh1 71.1(7) . . ? C35 C36 Rh1 69.3(5) . . ? C41 C36 Rh1 124.3(9) . . ? C36 C37 C38 108.5(10) . . ? C36 C37 C42 131.0(14) . . ? C38 C37 C42 120.5(14) . . ? C36 C37 Rh1 71.9(6) . . ? C38 C37 Rh1 69.5(5) . . ? C42 C37 Rh1 122.7(8) . . ? C39 C38 C43 130.4(12) . . ? C39 C38 C37 105.6(10) . . ? C43 C38 C37 123.5(12) . . ? C39 C38 Rh1 71.8(5) . . ? C43 C38 Rh1 128.5(10) . . ? C37 C38 Rh1 69.8(6) . . ? C38 C39 C35 110.6(9) . . ? C38 C39 C44 123.6(11) . . ? C35 C39 C44 125.8(10) . . ? C38 C39 Rh1 70.0(5) . . ? C35 C39 Rh1 69.8(5) . . ? C44 C39 Rh1 125.5(7) . . ? C35 C40 H40A 109.5 . . ? C35 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C35 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C36 C41 H41A 109.5 . . ? C36 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C36 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C37 C42 H42A 109.5 . . ? C37 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C37 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C38 C43 H43A 109.5 . . ? C38 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C38 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C39 C44 H44A 109.5 . . ? C39 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C39 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C49 C45 C46 106.0(10) . . ? C49 C45 C50 127.2(11) . . ? C46 C45 C50 126.7(12) . . ? C49 C45 Rh2 72.2(6) . . ? C46 C45 Rh2 69.5(5) . . ? C50 C45 Rh2 125.1(8) . . ? C47 C46 C45 108.1(10) . . ? C47 C46 C51 132.4(14) . . ? C45 C46 C51 119.4(15) . . ? C47 C46 Rh2 71.1(6) . . ? C45 C46 Rh2 70.4(5) . . ? C51 C46 Rh2 126.2(8) . . ? C48 C47 C46 108.6(10) . . ? C48 C47 C52 126.3(15) . . ? C46 C47 C52 125.0(14) . . ? C48 C47 Rh2 70.8(6) . . ? C46 C47 Rh2 69.8(6) . . ? C52 C47 Rh2 125.0(8) . . ? C47 C48 C49 106.9(12) . . ? C47 C48 C53 125.7(13) . . ? C49 C48 C53 126.8(12) . . ? C47 C48 Rh2 71.6(6) . . ? C49 C48 Rh2 70.9(5) . . ? C53 C48 Rh2 129.0(9) . . ? C45 C49 C48 110.2(10) . . ? C45 C49 C54 128.5(11) . . ? C48 C49 C54 121.3(11) . . ? C45 C49 Rh2 70.7(5) . . ? C48 C49 Rh2 69.2(5) . . ? C54 C49 Rh2 124.9(8) . . ? C45 C50 H50A 109.5 . . ? C45 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C45 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C46 C51 H51A 109.5 . . ? C46 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C46 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C47 C52 H52A 109.5 . . ? C47 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C47 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C48 C53 H53A 109.5 . . ? C48 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C48 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C49 C54 H54A 109.5 . . ? C49 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C49 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? F2 C55 F1 100(3) . . ? F2 C55 F3 111(3) . . ? F1 C55 F3 117(3) . . ? F2 C55 S1 113(2) . . ? F1 C55 S1 107(3) . . ? F3 C55 S1 109(2) . . ? F4 C56 F4 107.8(10) 3_565 2_665 ? F4 C56 F4 107.8(10) 3_565 . ? F4 C56 F4 107.8(10) 2_665 . ? F4 C56 S2 111.1(9) 3_565 . ? F4 C56 S2 111.1(9) 2_665 . ? F4 C56 S2 111.1(9) . . ? 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 Rh1 N5 2.124(6) . ? Rh1 C35 2.152(8) . ? Rh1 C38 2.156(10) . ? Rh1 C37 2.160(10) . ? Rh1 C36 2.170(11) . ? Rh1 N2 2.171(7) . ? Rh1 N1 2.176(6) . ? Rh1 C39 2.179(9) . ? Rh2 N6 2.133(7) 2_665 ? Rh2 C46 2.147(10) . ? Rh2 C48 2.155(10) . ? Rh2 C45 2.160(9) . ? Rh2 C47 2.166(10) . ? Rh2 N4 2.174(8) . ? Rh2 C49 2.179(8) . ? Rh2 N3 2.194(6) . ? Ca1 O1 2.297(7) 2_665 ? Ca1 O1 2.297(7) 3_565 ? Ca1 O1 2.297(7) . ? Ca1 O3 2.315(9) . ? Ca1 O3 2.315(9) 3_565 ? Ca1 O3 2.315(9) 2_665 ? S1 O4 1.38(2) . ? S1 O5 1.419(18) . ? S1 O3 1.430(10) . ? S1 C55 1.81(4) . ? S2 O6 1.437(8) 2_665 ? S2 O6 1.437(8) . ? S2 O6 1.437(8) 3_565 ? S2 C56 1.78(2) . ? N1 C1 1.323(11) . ? N1 C14 1.374(12) . ? N2 C2 1.310(10) . ? N2 C3 1.406(10) . ? N3 C2 1.332(11) . ? N3 C8 1.410(10) . ? N4 C1 1.329(11) . ? N4 C9 1.364(14) . ? N5 C19 1.326(10) . ? N5 C15 1.345(11) . ? N6 C34 1.347(12) . ? N6 C30 1.360(12) . ? N7 C20 1.319(11) . ? N7 C21 1.467(10) . ? N7 H7 0.8800 . ? O1 C20 1.237(10) . ? N8 C29 1.364(13) . ? N8 C28 1.456(12) . ? N8 H8 0.8800 . ? O2 C29 1.196(12) . ? C1 C2 1.430(10) . ? C3 C4 1.384(12) . ? C3 C8 1.419(11) . ? C4 C5 1.401(16) . ? C4 H4 0.9500 . ? C5 C6 1.349(17) . ? C5 H5 0.9500 . ? C6 C7 1.398(14) . ? C6 H6 0.9500 . ? C7 C8 1.385(12) . ? C7 H7A 0.9500 . ? C9 C10 1.41(2) . ? C9 C10' 1.451(18) . ? C9 C14 1.471(15) . ? C10 C11 1.37(3) . ? C10 H10 0.9500 . ? C11 C12 1.40(3) . ? C11 H11 0.9500 . ? C12 C13 1.35(4) . ? C12 H12 0.9500 . ? C13 C14 1.47(2) . ? C13 H13 0.9500 . ? C10' C11' 1.45(2) . ? C10' H10' 0.9500 . ? C11' C12' 1.42(2) . ? C11' H11' 0.9500 . ? C12' C13' 1.50(2) . ? C12' H12' 0.9500 . ? C13' C14 1.418(17) . ? C13' H13' 0.9500 . ? C15 C16 1.383(12) . ? C15 H15 0.9500 . ? C16 C17 1.389(12) . ? C16 H16 0.9500 . ? C17 C18 1.401(13) . ? C17 C20 1.508(11) . ? C18 C19 1.383(11) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C21 C22 1.520(12) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.352(11) . ? C22 C27 1.382(12) . ? C23 C24 1.400(13) . ? C23 H23 0.9500 . ? C24 C25 1.370(12) . ? C24 H24 0.9500 . ? C25 C26 1.360(12) . ? C25 C28 1.515(12) . ? C26 C27 1.405(14) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C32 1.532(12) . ? C30 C31 1.351(13) . ? C30 H30 0.9500 . ? C31 C32 1.390(13) . ? C31 H31 0.9500 . ? C32 C33 1.365(15) . ? C33 C34 1.377(15) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C39 1.419(15) . ? C35 C36 1.480(16) . ? C35 C40 1.495(16) . ? C36 C37 1.38(2) . ? C36 C41 1.51(2) . ? C37 C38 1.500(17) . ? C37 C42 1.524(19) . ? C38 C39 1.416(16) . ? C38 C43 1.46(2) . ? C39 C44 1.510(15) . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 C49 1.383(15) . ? C45 C46 1.478(16) . ? C45 C50 1.510(19) . ? C46 C47 1.44(2) . ? C46 C51 1.49(2) . ? C47 C48 1.392(18) . ? C47 C52 1.481(18) . ? C48 C49 1.480(16) . ? C48 C53 1.50(2) . ? C49 C54 1.502(17) . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 F2 1.27(3) . ? C55 F1 1.29(2) . ? C55 F3 1.42(2) . ? C56 F4 1.326(12) 3_565 ? C56 F4 1.326(12) 2_665 ? C56 F4 1.326(12) . ? C57 O9 1.41(3) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N8 H8 O6 0.88 2.07 2.929(11) 163.9 . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C14 N1 C1 N4 -5.2(10) . . . . ? Rh1 N1 C1 N4 -177.2(6) . . . . ? C14 N1 C1 C2 -173.8(8) . . . . ? Rh1 N1 C1 C2 14.2(8) . . . . ? C9 N4 C1 N1 4.2(10) . . . . ? Rh2 N4 C1 N1 -178.8(5) . . . . ? C9 N4 C1 C2 172.8(8) . . . . ? Rh2 N4 C1 C2 -10.3(9) . . . . ? C3 N2 C2 N3 -0.2(9) . . . . ? Rh1 N2 C2 N3 176.1(5) . . . . ? C3 N2 C2 C1 172.3(7) . . . . ? Rh1 N2 C2 C1 -11.5(8) . . . . ? C8 N3 C2 N2 0.3(9) . . . . ? Rh2 N3 C2 N2 179.8(5) . . . . ? C8 N3 C2 C1 -172.1(7) . . . . ? Rh2 N3 C2 C1 7.3(8) . . . . ? N1 C1 C2 N2 -2.1(11) . . . . ? N4 C1 C2 N2 -170.3(7) . . . . ? N1 C1 C2 N3 170.3(7) . . . . ? N4 C1 C2 N3 2.1(11) . . . . ? C2 N2 C3 C4 -175.8(9) . . . . ? Rh1 N2 C3 C4 10.9(16) . . . . ? C2 N2 C3 C8 -0.1(8) . . . . ? Rh1 N2 C3 C8 -173.4(7) . . . . ? N2 C3 C4 C5 178.1(9) . . . . ? C8 C3 C4 C5 2.8(12) . . . . ? C3 C4 C5 C6 -5.2(15) . . . . ? C4 C5 C6 C7 4.3(17) . . . . ? C5 C6 C7 C8 -0.8(15) . . . . ? C6 C7 C8 N3 -176.7(8) . . . . ? C6 C7 C8 C3 -1.5(13) . . . . ? C2 N3 C8 C7 175.4(9) . . . . ? Rh2 N3 C8 C7 -3.6(15) . . . . ? C2 N3 C8 C3 -0.3(8) . . . . ? Rh2 N3 C8 C3 -179.4(7) . . . . ? C4 C3 C8 C7 0.4(12) . . . . ? N2 C3 C8 C7 -175.9(8) . . . . ? C4 C3 C8 N3 176.6(7) . . . . ? N2 C3 C8 N3 0.3(8) . . . . ? C1 N4 C9 C10 163.6(16) . . . . ? Rh2 N4 C9 C10 -11(3) . . . . ? C1 N4 C9 C10' -150.3(10) . . . . ? Rh2 N4 C9 C10' 35.0(18) . . . . ? C1 N4 C9 C14 -1.4(11) . . . . ? Rh2 N4 C9 C14 -176.1(9) . . . . ? N4 C9 C10 C11 -172(2) . . . . ? C14 C9 C10 C11 -8(2) . . . . ? C9 C10 C11 C12 3(4) . . . . ? C10 C11 C12 C13 10(4) . . . . ? C11 C12 C13 C14 -15(3) . . . . ? N4 C9 C10' C11' 146.9(12) . . . . ? C14 C9 C10' C11' 1.1(6) . . . . ? C9 C10' C11' C12' 0.9(7) . . . . ? C10' C11' C12' C13' -2.1(14) . . . . ? C11' C12' C13' C14 1(2) . . . . ? C1 N1 C14 C13' 151.6(13) . . . . ? Rh1 N1 C14 C13' -43(2) . . . . ? C1 N1 C14 C13 -166.8(14) . . . . ? Rh1 N1 C14 C13 -1(2) . . . . ? C1 N1 C14 C9 3.8(10) . . . . ? Rh1 N1 C14 C9 169.7(9) . . . . ? C12' C13' C14 N1 -144.6(14) . . . . ? C12' C13' C14 C9 1(2) . . . . ? C12 C13 C14 N1 178.8(17) . . . . ? C12 C13 C14 C9 9(2) . . . . ? N4 C9 C14 N1 -1.5(12) . . . . ? C10 C9 C14 N1 -169.4(12) . . . . ? C10' C9 C14 N1 150.4(9) . . . . ? N4 C9 C14 C13' -153.8(12) . . . . ? C10' C9 C14 C13' -1.8(13) . . . . ? N4 C9 C14 C13 170.6(12) . . . . ? C10 C9 C14 C13 2.8(17) . . . . ? C19 N5 C15 C16 -0.4(11) . . . . ? Rh1 N5 C15 C16 -178.5(6) . . . . ? N5 C15 C16 C17 0.8(12) . . . . ? C15 C16 C17 C18 -1.5(11) . . . . ? C15 C16 C17 C20 -174.8(7) . . . . ? C16 C17 C18 C19 1.7(11) . . . . ? C20 C17 C18 C19 175.2(7) . . . . ? C15 N5 C19 C18 0.7(11) . . . . ? Rh1 N5 C19 C18 178.7(6) . . . . ? C17 C18 C19 N5 -1.4(12) . . . . ? Ca1 O1 C20 N7 43(4) . . . . ? Ca1 O1 C20 C17 -138(3) . . . . ? C21 N7 C20 O1 5.1(14) . . . . ? C21 N7 C20 C17 -173.4(8) . . . . ? C16 C17 C20 O1 30.7(11) . . . . ? C18 C17 C20 O1 -142.6(8) . . . . ? C16 C17 C20 N7 -150.7(8) . . . . ? C18 C17 C20 N7 36.0(11) . . . . ? C20 N7 C21 C22 96.2(10) . . . . ? N7 C21 C22 C23 125.0(8) . . . . ? N7 C21 C22 C27 -56.9(11) . . . . ? C27 C22 C23 C24 -0.1(12) . . . . ? C21 C22 C23 C24 178.0(7) . . . . ? C22 C23 C24 C25 1.6(13) . . . . ? C23 C24 C25 C26 -2.0(13) . . . . ? C23 C24 C25 C28 178.1(8) . . . . ? C24 C25 C26 C27 1.1(14) . . . . ? C28 C25 C26 C27 -179.0(9) . . . . ? C23 C22 C27 C26 -0.8(14) . . . . ? C21 C22 C27 C26 -179.0(9) . . . . ? C25 C26 C27 C22 0.3(16) . . . . ? C29 N8 C28 C25 -76.4(10) . . . . ? C26 C25 C28 N8 -33.5(12) . . . . ? C24 C25 C28 N8 146.4(8) . . . . ? C28 N8 C29 O2 -1.7(14) . . . . ? C28 N8 C29 C32 177.3(8) . . . . ? C34 N6 C30 C31 -1.6(12) . . . . ? Rh2 N6 C30 C31 -175.1(6) 3_565 . . . ? N6 C30 C31 C32 2.8(13) . . . . ? C30 C31 C32 C33 -2.6(13) . . . . ? C30 C31 C32 C29 178.3(8) . . . . ? O2 C29 C32 C33 15.8(13) . . . . ? N8 C29 C32 C33 -163.3(8) . . . . ? O2 C29 C32 C31 -165.1(9) . . . . ? N8 C29 C32 C31 15.8(13) . . . . ? C31 C32 C33 C34 1.4(13) . . . . ? C29 C32 C33 C34 -179.4(8) . . . . ? C30 N6 C34 C33 0.4(13) . . . . ? Rh2 N6 C34 C33 174.1(7) 3_565 . . . ? C32 C33 C34 N6 -0.4(14) . . . . ? C39 C35 C36 C37 -3.3(11) . . . . ? C40 C35 C36 C37 -178.7(9) . . . . ? Rh1 C35 C36 C37 60.3(8) . . . . ? C39 C35 C36 C41 178.2(10) . . . . ? C40 C35 C36 C41 2.7(16) . . . . ? Rh1 C35 C36 C41 -118.3(11) . . . . ? C39 C35 C36 Rh1 -63.6(6) . . . . ? C40 C35 C36 Rh1 121.0(10) . . . . ? C35 C36 C37 C38 0.9(12) . . . . ? C41 C36 C37 C38 179.3(11) . . . . ? Rh1 C36 C37 C38 60.1(7) . . . . ? C35 C36 C37 C42 -177.1(11) . . . . ? C41 C36 C37 C42 1(2) . . . . ? Rh1 C36 C37 C42 -117.9(13) . . . . ? C35 C36 C37 Rh1 -59.2(7) . . . . ? C41 C36 C37 Rh1 119.2(13) . . . . ? C36 C37 C38 C39 1.8(12) . . . . ? C42 C37 C38 C39 -179.9(10) . . . . ? Rh1 C37 C38 C39 63.4(6) . . . . ? C36 C37 C38 C43 174.9(12) . . . . ? C42 C37 C38 C43 -6.8(18) . . . . ? Rh1 C37 C38 C43 -123.5(13) . . . . ? C36 C37 C38 Rh1 -61.6(8) . . . . ? C42 C37 C38 Rh1 116.7(10) . . . . ? C43 C38 C39 C35 -176.4(13) . . . . ? C37 C38 C39 C35 -4.0(11) . . . . ? Rh1 C38 C39 C35 58.1(7) . . . . ? C43 C38 C39 C44 5.5(19) . . . . ? C37 C38 C39 C44 178.0(9) . . . . ? Rh1 C38 C39 C44 -120.0(9) . . . . ? C43 C38 C39 Rh1 125.5(14) . . . . ? C37 C38 C39 Rh1 -62.1(6) . . . . ? C36 C35 C39 C38 4.5(10) . . . . ? C40 C35 C39 C38 -180.0(9) . . . . ? Rh1 C35 C39 C38 -58.2(7) . . . . ? C36 C35 C39 C44 -177.5(9) . . . . ? C40 C35 C39 C44 -1.9(15) . . . . ? Rh1 C35 C39 C44 119.8(10) . . . . ? C36 C35 C39 Rh1 62.7(6) . . . . ? C40 C35 C39 Rh1 -121.8(9) . . . . ? C49 C45 C46 C47 -1.9(10) . . . . ? C50 C45 C46 C47 -179.3(10) . . . . ? Rh2 C45 C46 C47 61.5(6) . . . . ? C49 C45 C46 C51 175.4(10) . . . . ? C50 C45 C46 C51 -2.0(16) . . . . ? Rh2 C45 C46 C51 -121.2(10) . . . . ? C49 C45 C46 Rh2 -63.4(6) . . . . ? C50 C45 C46 Rh2 119.2(10) . . . . ? C45 C46 C47 C48 -0.7(11) . . . . ? C51 C46 C47 C48 -177.4(11) . . . . ? Rh2 C46 C47 C48 60.4(7) . . . . ? C45 C46 C47 C52 179.7(10) . . . . ? C51 C46 C47 C52 3.0(18) . . . . ? Rh2 C46 C47 C52 -119.2(11) . . . . ? C45 C46 C47 Rh2 -61.0(6) . . . . ? C51 C46 C47 Rh2 122.2(12) . . . . ? C46 C47 C48 C49 2.8(11) . . . . ? C52 C47 C48 C49 -177.6(10) . . . . ? Rh2 C47 C48 C49 62.5(7) . . . . ? C46 C47 C48 C53 174.9(10) . . . . ? C52 C47 C48 C53 -5.5(18) . . . . ? Rh2 C47 C48 C53 -125.3(12) . . . . ? C46 C47 C48 Rh2 -59.7(7) . . . . ? C52 C47 C48 Rh2 119.9(11) . . . . ? C46 C45 C49 C48 3.6(10) . . . . ? C50 C45 C49 C48 -179.0(10) . . . . ? Rh2 C45 C49 C48 -58.0(7) . . . . ? C46 C45 C49 C54 -178.7(10) . . . . ? C50 C45 C49 C54 -1.3(17) . . . . ? Rh2 C45 C49 C54 119.7(11) . . . . ? C46 C45 C49 Rh2 61.6(6) . . . . ? C50 C45 C49 Rh2 -121.0(11) . . . . ? C47 C48 C49 C45 -4.1(11) . . . . ? C53 C48 C49 C45 -176.2(11) . . . . ? Rh2 C48 C49 C45 58.9(7) . . . . ? C47 C48 C49 C54 178.0(10) . . . . ? C53 C48 C49 C54 6.0(17) . . . . ? Rh2 C48 C49 C54 -119.0(10) . . . . ? C47 C48 C49 Rh2 -63.0(7) . . . . ? C53 C48 C49 Rh2 125.0(12) . . . . ? O4 S1 C55 F2 -175(3) . . . . ? O5 S1 C55 F2 -63(3) . . . . ? O3 S1 C55 F2 61(3) . . . . ? O4 S1 C55 F1 77(3) . . . . ? O5 S1 C55 F1 -172(2) . . . . ? O3 S1 C55 F1 -48(3) . . . . ? O4 S1 C55 F3 -51(3) . . . . ? O5 S1 C55 F3 61(3) . . . . ? O3 S1 C55 F3 -175(2) . . . . ? O6 S2 C56 F4 66.3(6) 2_665 . . 3_565 ? O6 S2 C56 F4 -173.7(6) . . . 3_565 ? O6 S2 C56 F4 -53.7(6) 3_565 . . 3_565 ? O6 S2 C56 F4 -53.7(6) 2_665 . . 2_665 ? O6 S2 C56 F4 66.3(6) . . . 2_665 ? O6 S2 C56 F4 -173.7(6) 3_565 . . 2_665 ? O6 S2 C56 F4 -173.7(6) 2_665 . . . ? O6 S2 C56 F4 -53.7(6) . . . . ? O6 S2 C56 F4 66.3(6) 3_565 . . . ?