#------------------------------------------------------------------------------ #$Date: 2020-03-04 09:41:02 +0200 (Wed, 04 Mar 2020) $ #$Revision: 248748 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557439.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_1557439 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_paper_doi 10.1039/C9SC05796J _journal_volume 11 _journal_year 2020 _chemical_formula_sum 'C170 H185 F24 N24 O34.5 Rh6 S8 Sr' _chemical_formula_weight 4533.97 _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 ; 2019-11-12 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 22.673(5) _cell_length_b 22.673(5) _cell_length_c 20.482(4) _cell_measurement_reflns_used 9391 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 54.98 _cell_measurement_theta_min 3.40 _cell_volume 9118(4) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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 0.997 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34138 _diffrn_reflns_av_R_equivalents 0.0921 _diffrn_reflns_av_unetI/netI 0.0574 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 76990 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 54.940 _diffrn_reflns_theta_min 3.392 _exptl_absorpt_coefficient_mu 4.297 _exptl_absorpt_correction_T_max 0.751 _exptl_absorpt_correction_T_min 0.551 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.651 _exptl_crystal_description block _exptl_crystal_F_000 4602 _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.120 _exptl_crystal_size_min 0.110 _refine_diff_density_max 1.710 _refine_diff_density_min -0.853 _refine_diff_density_rms 0.179 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.18(3) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.053 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 851 _refine_ls_number_reflns 11512 _refine_ls_number_restraints 23 _refine_ls_restrained_S_all 1.054 _refine_ls_R_factor_all 0.1205 _refine_ls_R_factor_gt 0.0868 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+181.9203P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1834 _refine_ls_wR_factor_ref 0.2097 _reflns_Friedel_coverage 0.942 _reflns_Friedel_fraction_full 0.997 _reflns_Friedel_fraction_max 0.996 _reflns_number_gt 9107 _reflns_number_total 11512 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc05796j2.cif _cod_data_source_block 3a _cod_original_formula_sum 'C170 H185 F24 N24 O34.50 Rh6 S8 Sr' _cod_database_code 1557439 _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 0.565 _shelx_estimated_absorpt_t_max 0.649 _shelx_res_file ; TITL ga-90601a_a.res in P6(3) ga-90601a_a.res created by SHELXL-2016/6 at 11:00:41 on 09-Jun-2019 CELL 1.34138 22.6727 22.6727 20.4824 90.000 90.000 120.000 ZERR 2.000 0.0050 0.0050 0.0040 0.030 0.030 0.030 LATT -1 SYMM -Y, X-Y, Z SYMM -X+Y, -X, Z SYMM -X, -Y, 1/2+Z SYMM Y, -X+Y, 1/2+Z SYMM X-Y, X, 1/2+Z SFAC C H F N O Rh S Sr UNIT 340 370 48 48 69 12 16 2 L.S. 4 ACTA BOND $H FMAP 2 PLAN 20 LIST 6 HTAB N7 O6_$1 EQIV $1 -y+1, x-y+1, z HTAB N6 O10_$2 EQIV $2 -x+1, -y+1, z+1/2 CONF DFIX 1.40 0.02 C11 C12 C12 C13 DFIX 1.80 0.02 S4 C58 DFIX 1.32 0.02 C58 F8 ISOR 0.02 C58 O11 ISOR 0.01 O13 SIZE 0.11 0.12 0.15 TWIN TEMP -100.180 WGHT 0.000100 181.920303 BASF 0.17696 FVAR 0.11408 RH1 6 0.219696 0.250284 0.606313 11.00000 0.03623 0.03410 = 0.04204 0.00113 0.00078 0.01598 RH2 6 0.442988 0.360870 0.435001 11.00000 0.03798 0.03571 = 0.03672 0.00019 0.00037 0.01935 SR1 8 0.333333 0.666667 0.275103 10.33333 0.04015 0.04015 = 0.04687 0.00000 0.00000 0.02008 N1 4 0.241703 0.260538 0.501965 11.00000 0.03030 0.04226 = 0.04511 0.00289 -0.01073 0.01828 N2 4 0.329477 0.321344 0.607123 11.00000 0.03783 0.04327 = 0.03751 0.00509 0.01220 0.02205 N3 4 0.420390 0.368401 0.537581 11.00000 0.04110 0.03880 = 0.03569 -0.00871 -0.00652 0.02073 N4 4 0.333911 0.306264 0.433342 11.00000 0.03806 0.03822 = 0.03106 0.00113 0.00078 0.01403 N5 4 0.201118 0.333404 0.601901 11.00000 0.03953 0.03858 = 0.04692 0.00146 0.00886 0.01387 N6 4 0.172891 0.541851 0.626529 11.00000 0.06353 0.06293 = 0.03777 0.01122 0.00584 0.04567 AFIX 43 H6 2 0.212485 0.552659 0.644029 11.00000 0.06722 AFIX 0 N7 4 0.298588 0.816555 0.390920 11.00000 0.03396 0.04694 = 0.04236 -0.00083 -0.00358 0.02084 AFIX 43 H7 2 0.304251 0.855660 0.405209 11.00000 0.04103 AFIX 0 N8 4 0.547084 0.991816 0.415200 11.00000 0.03754 0.03850 = 0.04453 -0.00026 -0.00209 0.01735 O1 5 0.076495 0.461414 0.578362 11.00000 0.05641 0.06269 = 0.07983 -0.02479 -0.02397 0.03669 O2 5 0.352367 0.764554 0.347602 11.00000 0.05459 0.04459 = 0.05291 -0.00657 -0.00894 0.02516 O3 5 0.445614 0.768660 0.239979 11.00000 0.04331 0.05729 = 0.05377 0.00608 0.01116 0.02855 O4 5 0.557394 0.859051 0.211689 11.00000 0.06289 0.04326 = 0.13238 -0.01143 0.03996 0.00444 O5 5 0.477256 0.793262 0.125033 11.00000 0.12393 0.16539 = 0.05909 0.03756 0.03088 0.11157 O6 5 0.650221 0.706981 0.407230 11.00000 0.05767 0.06596 = 0.08564 -0.00859 0.00080 0.03296 O7 5 0.701299 0.651544 0.348198 11.00000 0.05874 0.06647 = 0.05510 -0.00913 -0.00396 0.02986 O8 5 0.667810 0.624908 0.463099 11.00000 0.08020 0.07222 = 0.07653 0.01094 -0.00899 0.02644 O9 5 -0.033038 0.928121 0.724296 11.00000 0.16644 0.08860 = 0.12093 -0.02685 -0.01307 0.05466 O10 5 0.704183 0.404650 0.205183 11.00000 0.13160 0.09183 = 0.15471 0.06200 0.06426 0.07335 O12 5 0.333333 0.666667 0.148513 10.33333 0.09115 0.09115 = 0.05795 0.00000 0.00000 0.04558 S1 7 0.498807 0.796738 0.191416 11.00000 0.05363 0.05083 = 0.04987 0.00544 0.01051 0.02848 S2 7 0.688402 0.674065 0.410385 11.00000 0.04918 0.06540 = 0.05494 -0.00117 0.00197 0.03180 S3 7 0.000000 1.000000 0.737260 10.33333 0.07999 0.07999 = 0.10310 0.00000 0.00000 0.03999 S4 7 0.666667 0.333333 0.222438 10.33333 0.06462 0.06462 = 0.07843 0.00000 0.00000 0.03231 F1 3 0.574718 0.749514 0.145893 11.00000 0.07353 0.09576 = 0.05011 0.00367 0.01300 0.05854 F2 3 0.555849 0.735380 0.247603 11.00000 0.13725 0.17176 = 0.04151 0.01207 0.00765 0.12945 F3 3 0.477924 0.673693 0.182792 11.00000 0.08834 0.05181 = 0.12215 -0.02047 0.00729 0.02787 F4 3 0.795687 0.793789 0.389739 11.00000 0.08339 0.07250 = 0.08757 0.00507 0.00922 0.03125 F5 3 0.768837 0.772444 0.490593 11.00000 0.10560 0.13663 = 0.06762 -0.03459 -0.01438 0.07508 F6 3 0.817442 0.724058 0.443081 11.00000 0.06760 0.08996 = 0.10567 -0.04049 -0.03528 0.05126 F7 3 0.038187 1.062276 0.850490 11.00000 0.15106 0.19028 = 0.20983 -0.08371 -0.03270 0.06881 F8 3 0.640010 0.366249 0.332782 11.00000 0.35131 0.31519 = 0.16030 -0.01060 0.10060 0.25126 C1 1 0.309804 0.296130 0.494209 11.00000 0.03579 0.02852 = 0.04143 -0.00046 -0.00252 0.01425 C2 1 0.354144 0.325736 0.547648 11.00000 0.04089 0.02942 = 0.03808 -0.00716 -0.01009 0.01955 C3 1 0.385007 0.367427 0.642177 11.00000 0.04144 0.03980 = 0.04037 -0.00082 0.00518 0.02339 C4 1 0.392224 0.387960 0.708387 11.00000 0.04708 0.04737 = 0.04020 -0.00859 0.00382 0.02421 AFIX 43 H4 2 0.354741 0.367649 0.737662 11.00000 0.09093 AFIX 0 C5 1 0.455629 0.438542 0.728986 11.00000 0.04766 0.05606 = 0.04178 -0.00349 0.00045 0.02563 AFIX 43 H5 2 0.461030 0.453443 0.773054 11.00000 0.10512 AFIX 0 C6 1 0.512983 0.469080 0.686830 11.00000 0.04282 0.06369 = 0.02879 0.00577 -0.00236 0.02897 AFIX 43 H6A 2 0.555963 0.503531 0.702572 11.00000 0.12785 AFIX 0 C7 1 0.505184 0.447452 0.621042 11.00000 0.03843 0.03202 = 0.04989 0.00125 -0.00016 0.00725 AFIX 43 H7A 2 0.543045 0.467274 0.592182 11.00000 0.06567 AFIX 0 C8 1 0.442057 0.397205 0.598843 11.00000 0.05087 0.03811 = 0.04041 -0.00015 0.00312 0.02910 C9 1 0.275134 0.273773 0.396107 11.00000 0.04069 0.04631 = 0.04205 0.00127 -0.00709 0.02270 C10 1 0.264462 0.267240 0.326772 11.00000 0.05132 0.05952 = 0.05297 0.00606 0.00510 0.03085 AFIX 43 H10 2 0.301701 0.287982 0.297253 11.00000 0.04414 AFIX 0 C11 1 0.198850 0.230133 0.304568 11.00000 0.06777 0.06909 = 0.03566 -0.00018 -0.00113 0.02787 AFIX 43 H11 2 0.191493 0.222642 0.258921 11.00000 -1.20000 AFIX 0 C12 1 0.143361 0.203322 0.345043 11.00000 0.03467 0.04420 = 0.07139 -0.01866 -0.03066 0.00984 AFIX 43 H12 2 0.098914 0.180399 0.326735 11.00000 0.04996 AFIX 0 C13 1 0.151039 0.209129 0.412912 11.00000 0.03260 0.03955 = 0.07938 0.00400 -0.00018 0.01406 AFIX 43 H13 2 0.112603 0.189242 0.441073 11.00000 -1.20000 AFIX 0 C14 1 0.218322 0.245807 0.438281 11.00000 0.04262 0.05811 = 0.02116 -0.00325 -0.00363 0.03078 C15 1 0.226223 0.382464 0.645213 11.00000 0.04875 0.03666 = 0.03969 -0.00914 0.00009 0.02356 AFIX 43 H15 2 0.257183 0.383289 0.676949 11.00000 0.03701 AFIX 0 C16 1 0.208351 0.435535 0.646347 11.00000 0.03677 0.03744 = 0.05927 -0.01284 -0.00656 0.01170 AFIX 43 H16 2 0.228584 0.471745 0.677019 11.00000 -1.20000 AFIX 0 C17 1 0.161355 0.432070 0.601864 11.00000 0.03514 0.04747 = 0.05177 0.00828 0.00976 0.01956 C18 1 0.134491 0.379233 0.556884 11.00000 0.03898 0.04863 = 0.05065 -0.00591 -0.00451 0.02041 AFIX 43 H18 2 0.100318 0.374070 0.526820 11.00000 0.02848 AFIX 0 C19 1 0.158732 0.334849 0.557183 11.00000 0.05253 0.07561 = 0.02891 0.00456 -0.01240 0.03467 AFIX 43 H19 2 0.144349 0.302362 0.522874 11.00000 0.04482 AFIX 0 C20 1 0.134654 0.480538 0.599974 11.00000 0.05677 0.06394 = 0.02872 0.01143 0.00363 0.03134 C21 1 0.148929 0.592158 0.626726 11.00000 0.04047 0.04812 = 0.06301 0.01284 0.00337 0.02979 AFIX 23 H21A 2 0.167490 0.621968 0.665497 11.00000 -1.20000 H21B 2 0.098616 0.567751 0.629752 11.00000 0.03304 AFIX 0 C22 1 0.171185 0.635356 0.565573 11.00000 0.03808 0.03359 = 0.05489 -0.00114 0.00020 0.01767 C23 1 0.128162 0.656076 0.535972 11.00000 0.05255 0.03746 = 0.05033 0.00351 0.01375 0.02353 AFIX 43 H23 2 0.084924 0.642276 0.554900 11.00000 -1.20000 AFIX 0 C24 1 0.146918 0.695304 0.481026 11.00000 0.04724 0.04883 = 0.01885 -0.00004 -0.00947 0.02259 AFIX 43 H24 2 0.116863 0.708779 0.462978 11.00000 0.04596 AFIX 0 C25 1 0.210946 0.716501 0.450116 11.00000 0.03329 0.02874 = 0.05199 0.00037 0.00722 0.01454 C26 1 0.252719 0.696865 0.478453 11.00000 0.03957 0.05158 = 0.04516 0.01000 0.01304 0.02078 AFIX 43 H26 2 0.296378 0.711422 0.460159 11.00000 0.02617 AFIX 0 C27 1 0.232301 0.655579 0.534098 11.00000 0.04961 0.04600 = 0.04503 -0.00189 0.00447 0.02541 AFIX 43 H27 2 0.261748 0.640777 0.551015 11.00000 0.05424 AFIX 0 C28 1 0.229994 0.758348 0.389754 11.00000 0.04375 0.03743 = 0.04289 0.00627 0.01073 0.01948 AFIX 23 H28A 2 0.225770 0.729153 0.352057 11.00000 0.02479 H28B 2 0.197386 0.774799 0.383088 11.00000 -1.20000 AFIX 0 C29 1 0.352969 0.814146 0.371753 11.00000 0.05222 0.04626 = 0.02878 0.00138 0.00491 0.02976 C30 1 0.539125 0.948851 0.364458 11.00000 0.04133 0.04166 = 0.04845 -0.00974 -0.00572 0.02469 AFIX 43 H30 2 0.578322 0.958544 0.339577 11.00000 0.09265 AFIX 0 C31 1 0.479156 0.893558 0.347458 11.00000 0.04242 0.03245 = 0.04451 -0.00733 0.00342 0.02332 AFIX 43 H31 2 0.476328 0.866489 0.310888 11.00000 -1.20000 AFIX 0 C32 1 0.419878 0.876885 0.386193 11.00000 0.03240 0.03262 = 0.03911 0.01140 -0.00833 0.00752 C33 1 0.428977 0.920868 0.437318 11.00000 0.05838 0.06144 = 0.02069 -0.00528 0.00087 0.02692 AFIX 43 H33 2 0.391107 0.911885 0.463999 11.00000 0.09864 AFIX 0 C34 1 0.491099 0.976905 0.450370 11.00000 0.04054 0.04815 = 0.04914 -0.00970 0.00268 0.01776 AFIX 43 H34 2 0.494780 1.006128 0.485298 11.00000 -1.20000 AFIX 0 C35 1 0.147034 0.141266 0.605189 11.00000 0.05068 0.02303 = 0.06007 -0.00715 0.00251 0.00468 C36 1 0.211109 0.155705 0.632065 11.00000 0.03990 0.03151 = 0.09835 0.00135 -0.00310 0.02510 C37 1 0.221195 0.195495 0.691403 11.00000 0.03224 0.03850 = 0.04429 0.00136 -0.00347 0.01240 C38 1 0.165383 0.208949 0.695844 11.00000 0.04272 0.04113 = 0.06173 -0.00142 -0.01443 0.01634 C39 1 0.120972 0.176380 0.639278 11.00000 0.03442 0.03218 = 0.07798 -0.00244 -0.01979 0.00799 C40 1 0.114549 0.095762 0.547966 11.00000 0.07425 0.03560 = 0.06164 -0.00559 -0.01607 0.01656 AFIX 137 H40A 2 0.091869 0.048145 0.562250 11.00000 -1.50000 H40B 2 0.149483 0.103585 0.515505 11.00000 -1.50000 H40C 2 0.080930 0.105630 0.528512 11.00000 -1.50000 AFIX 0 C41 1 0.257162 0.128285 0.611756 11.00000 0.04917 0.06485 = 0.08999 -0.02048 -0.00437 0.03758 AFIX 137 H41A 2 0.248216 0.089467 0.639512 11.00000 0.03264 H41B 2 0.304856 0.164111 0.616553 11.00000 0.10959 H41C 2 0.248181 0.113553 0.566076 11.00000 0.07471 AFIX 0 C42 1 0.276592 0.214761 0.737777 11.00000 0.05709 0.04431 = 0.05594 0.01021 0.01668 0.02378 AFIX 137 H42A 2 0.286312 0.257012 0.759897 11.00000 0.11704 H42B 2 0.317371 0.221786 0.714492 11.00000 -1.50000 H42C 2 0.263362 0.178445 0.770142 11.00000 0.03678 AFIX 0 C43 1 0.153761 0.246449 0.750193 11.00000 0.05634 0.08384 = 0.04945 0.02331 0.02121 0.04234 AFIX 137 H43A 2 0.119697 0.213597 0.780463 11.00000 -1.50000 H43B 2 0.137395 0.275644 0.731995 11.00000 0.12572 H43C 2 0.196606 0.274575 0.773585 11.00000 0.04879 AFIX 0 C44 1 0.054431 0.174230 0.631294 11.00000 0.04108 0.06867 = 0.09372 0.02541 0.01790 0.02705 AFIX 137 H44A 2 0.061020 0.219962 0.637822 11.00000 0.02928 H44B 2 0.021879 0.143017 0.663575 11.00000 0.09124 H44C 2 0.036742 0.158300 0.587246 11.00000 -1.50000 AFIX 0 C45 1 0.532696 0.354233 0.455606 11.00000 0.05368 0.07591 = 0.05145 0.00232 0.00847 0.03770 C46 1 0.475866 0.286477 0.441750 11.00000 0.08742 0.05391 = 0.02727 -0.00060 0.01065 0.05008 C47 1 0.452763 0.287354 0.377476 11.00000 0.04962 0.04490 = 0.04188 0.01066 0.01242 0.02458 C48 1 0.493396 0.355089 0.348201 11.00000 0.05515 0.05165 = 0.05333 0.00133 -0.01153 0.04051 C49 1 0.544768 0.396175 0.396683 11.00000 0.03541 0.05936 = 0.08078 -0.00143 0.00401 0.03230 C50 1 0.577322 0.372454 0.514293 11.00000 0.06309 0.07682 = 0.06777 -0.02927 -0.01051 0.04663 AFIX 137 H50A 2 0.549059 0.354251 0.553470 11.00000 0.08890 H50B 2 0.605045 0.422122 0.517754 11.00000 0.04362 H50C 2 0.607206 0.352971 0.510244 11.00000 -1.50000 AFIX 0 C51 1 0.450534 0.229153 0.485709 11.00000 0.12816 0.08594 = 0.05647 0.02414 0.02240 0.07244 AFIX 137 H51A 2 0.474140 0.244124 0.527719 11.00000 0.06020 H51B 2 0.458729 0.194136 0.466927 11.00000 -1.50000 H51C 2 0.401532 0.210279 0.492329 11.00000 0.10161 AFIX 0 C52 1 0.397877 0.226432 0.343453 11.00000 0.05776 0.05106 = 0.04790 -0.02816 -0.01763 0.01965 AFIX 137 H52A 2 0.381176 0.241141 0.306285 11.00000 0.06723 H52B 2 0.360320 0.200286 0.373891 11.00000 -1.50000 H52C 2 0.416060 0.197829 0.327820 11.00000 0.04861 AFIX 0 C53 1 0.490008 0.376326 0.281772 11.00000 0.15953 0.05730 = 0.03954 0.00543 -0.00058 0.07033 AFIX 137 H53A 2 0.445655 0.344430 0.262649 11.00000 -1.50000 H53B 2 0.526276 0.376665 0.255456 11.00000 -1.50000 H53C 2 0.495818 0.422154 0.282563 11.00000 -1.50000 AFIX 0 C54 1 0.599248 0.469670 0.387626 11.00000 0.03753 0.05873 = 0.16955 0.01535 0.03700 0.02667 AFIX 137 H54A 2 0.632462 0.472513 0.355326 11.00000 -1.50000 H54B 2 0.622290 0.488241 0.429344 11.00000 0.15694 H54C 2 0.578361 0.495970 0.372328 11.00000 0.05367 AFIX 0 C55 1 0.528944 0.736661 0.192219 11.00000 0.03864 0.08332 = 0.05618 0.00034 -0.00382 0.03681 C56 1 0.771020 0.744308 0.433177 11.00000 0.07572 0.06989 = 0.05745 -0.02609 -0.03459 0.04680 C57 1 0.000000 1.000000 0.823874 10.33333 0.05363 0.05363 = 0.09580 0.00000 0.00000 0.02681 C58 1 0.666667 0.333333 0.310100 10.33333 0.08873 0.08873 = 0.09014 0.00000 0.00000 0.04436 O13 5 0.677121 0.667821 0.671004 11.00000 0.23040 0.08948 = 0.20812 -0.00315 -0.02642 0.10800 O11 5 0.333333 0.666667 0.427851 10.16667 0.09392 0.09392 = 0.12063 0.00000 0.00000 0.04696 HKLF 4 REM ga-90601a_a.res in P6(3) REM R1 = 0.0868 for 9107 Fo > 4sig(Fo) and 0.1205 for all 11512 data REM 851 parameters refined using 23 restraints END WGHT 0.0000 181.1188 REM Highest difference peak 1.710, deepest hole -0.853, 1-sigma level 0.179 Q1 1 0.5817 0.6875 0.1058 11.00000 0.05 1.71 Q2 1 0.3333 0.6667 0.6011 10.33333 0.05 1.64 Q3 1 0.1175 0.7014 0.4334 11.00000 0.05 1.53 Q4 1 0.6924 0.6635 0.6159 11.00000 0.05 1.34 Q5 1 0.5601 0.5007 0.6059 11.00000 0.05 1.34 Q6 1 0.1116 0.2735 0.4360 11.00000 0.05 1.25 Q7 1 0.6368 0.3658 0.4394 11.00000 0.05 1.25 Q8 1 0.0290 0.4402 0.6040 11.00000 0.05 1.18 Q9 1 0.1385 0.6674 0.6033 11.00000 0.05 1.17 Q10 1 0.5245 0.8541 0.2627 11.00000 0.05 1.17 Q11 1 0.4425 0.3627 0.7774 11.00000 0.05 1.17 Q12 1 0.0767 1.1049 0.9355 11.00000 0.05 1.17 Q13 1 0.3333 0.6667 0.1001 10.33333 0.05 1.15 Q14 1 0.6209 0.9518 0.2673 11.00000 0.05 1.13 Q15 1 0.6976 0.5831 0.2798 11.00000 0.05 1.13 Q16 1 0.2008 0.3357 0.7649 11.00000 0.05 1.12 Q17 1 0.6393 0.7467 0.4333 11.00000 0.05 1.10 Q18 1 0.1618 0.7986 0.4333 11.00000 0.05 1.10 Q19 1 0.2197 0.2498 0.2630 11.00000 0.05 1.08 Q20 1 0.4426 0.8883 0.4409 11.00000 0.05 1.04 ; _shelx_res_checksum 78013 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 0.21970(7) 0.25028(7) 0.60631(8) 0.0382(3) Uani 1 1 d . . . . . Rh2 Rh 0.44299(7) 0.36087(7) 0.43500(8) 0.0364(3) Uani 1 1 d . . . . . Sr1 Sr 0.333333 0.666667 0.27510(16) 0.0424(7) Uani 1 3 d S T P . . N1 N 0.2417(8) 0.2605(8) 0.5020(8) 0.039(4) Uani 1 1 d . . . . . N2 N 0.3295(7) 0.3213(8) 0.6071(9) 0.039(3) Uani 1 1 d . . . . . N3 N 0.4204(8) 0.3684(8) 0.5376(8) 0.038(4) Uani 1 1 d . . . . . N4 N 0.3339(7) 0.3063(7) 0.4333(9) 0.038(3) Uani 1 1 d . . . . . N5 N 0.2011(8) 0.3334(8) 0.6019(9) 0.044(4) Uani 1 1 d . . . . . N6 N 0.1729(10) 0.5419(10) 0.6265(8) 0.048(4) Uani 1 1 d . . . . . H6 H 0.212485 0.552659 0.644029 0.07(8) Uiso 1 1 calc R . . . . N7 N 0.2986(8) 0.8166(9) 0.3909(8) 0.041(4) Uani 1 1 d . . . . . H7 H 0.304251 0.855660 0.405209 0.04(6) Uiso 1 1 calc R . . . . N8 N 0.5471(8) 0.9918(8) 0.4152(8) 0.041(4) Uani 1 1 d . . . . . O1 O 0.0765(8) 0.4614(9) 0.5784(9) 0.063(5) Uani 1 1 d . . . . . O2 O 0.3524(8) 0.7646(7) 0.3476(7) 0.051(4) Uani 1 1 d . . . . . O3 O 0.4456(7) 0.7687(8) 0.2400(7) 0.050(4) Uani 1 1 d . . . . . O4 O 0.5574(10) 0.8591(9) 0.2117(12) 0.089(7) Uani 1 1 d . . . . . O5 O 0.4773(12) 0.7933(14) 0.1250(9) 0.099(8) Uani 1 1 d . . . . . O6 O 0.6502(9) 0.7070(9) 0.4072(9) 0.069(5) Uani 1 1 d . . . . . O7 O 0.7013(9) 0.6515(9) 0.3482(8) 0.061(4) Uani 1 1 d . . . . . O8 O 0.6678(10) 0.6249(10) 0.4631(10) 0.082(6) Uani 1 1 d . . . . . O9 O -0.0330(16) 0.9281(13) 0.7243(14) 0.129(10) Uani 1 1 d . . . . . O10 O 0.7042(13) 0.4046(12) 0.2052(14) 0.118(10) Uani 1 1 d . . . . . O12 O 0.333333 0.666667 0.1485(16) 0.080(10) Uani 1 3 d S T P . . S1 S 0.4988(3) 0.7967(3) 0.1914(3) 0.0504(13) Uani 1 1 d . . . . . S2 S 0.6884(3) 0.6741(3) 0.4104(3) 0.0551(14) Uani 1 1 d . . . . . S3 S 0.000000 1.000000 0.7373(8) 0.088(4) Uani 1 3 d S T P . . S4 S 0.666667 0.333333 0.2224(7) 0.069(3) Uani 1 3 d DS T P . . F1 F 0.5747(8) 0.7495(8) 0.1459(7) 0.066(4) Uani 1 1 d . . . . . F2 F 0.5558(10) 0.7354(11) 0.2476(7) 0.094(6) Uani 1 1 d . . . . . F3 F 0.4779(9) 0.6737(8) 0.1828(10) 0.091(5) Uani 1 1 d . . . . . F4 F 0.7957(9) 0.7938(9) 0.3897(9) 0.085(5) Uani 1 1 d . . . . . F5 F 0.7688(10) 0.7724(11) 0.4906(9) 0.097(6) Uani 1 1 d . . . . . F6 F 0.8174(7) 0.7241(8) 0.4431(9) 0.082(5) Uani 1 1 d . . . . . F7 F 0.0382(17) 1.0623(16) 0.8505(18) 0.191(14) Uani 1 1 d . . . . . F8 F 0.640(3) 0.366(2) 0.3328(15) 0.238(19) Uani 1 1 d D . . . . C1 C 0.3098(10) 0.2961(9) 0.4942(10) 0.036(4) Uani 1 1 d . . . . . C2 C 0.3541(10) 0.3257(9) 0.5476(9) 0.035(4) Uani 1 1 d . . . . . C3 C 0.3850(10) 0.3674(10) 0.6422(10) 0.039(4) Uani 1 1 d . . . . . C4 C 0.3922(11) 0.3880(11) 0.7084(10) 0.045(5) Uani 1 1 d . . . . . H4 H 0.354741 0.367649 0.737662 0.09(10) Uiso 1 1 calc R . . . . C5 C 0.4556(11) 0.4385(11) 0.7290(11) 0.049(5) Uani 1 1 d . . . . . H5 H 0.461030 0.453443 0.773054 0.11(11) Uiso 1 1 calc R . . . . C6 C 0.5130(11) 0.4691(12) 0.6868(9) 0.044(5) Uani 1 1 d . . . . . H6A H 0.555963 0.503531 0.702572 0.13(13) Uiso 1 1 calc R . . . . C7 C 0.5052(10) 0.4475(10) 0.6210(10) 0.045(5) Uani 1 1 d . . . . . H7A H 0.543045 0.467274 0.592182 0.07(8) Uiso 1 1 calc R . . . . C8 C 0.4421(10) 0.3972(9) 0.5988(10) 0.040(4) Uani 1 1 d . . . . . C9 C 0.2751(11) 0.2738(11) 0.3961(10) 0.043(5) Uani 1 1 d . . . . . C10 C 0.2645(12) 0.2672(12) 0.3268(12) 0.053(6) Uani 1 1 d . . . . . H10 H 0.301701 0.287982 0.297253 0.04(6) Uiso 1 1 calc R . . . . C11 C 0.1989(12) 0.2301(13) 0.3046(11) 0.060(7) Uani 1 1 d D . . . . H11 H 0.191493 0.222642 0.258921 0.072 Uiso 1 1 calc R U . . . C12 C 0.1434(10) 0.2033(11) 0.3450(10) 0.054(6) Uani 1 1 d D . . . . H12 H 0.098914 0.180399 0.326735 0.05(6) Uiso 1 1 calc R . . . . C13 C 0.1510(11) 0.2091(11) 0.4129(11) 0.052(6) Uani 1 1 d D . . . . H13 H 0.112603 0.189242 0.441073 0.063 Uiso 1 1 calc R U . . . C14 C 0.2183(9) 0.2458(10) 0.4383(9) 0.038(4) Uani 1 1 d . . . . . C15 C 0.2262(11) 0.3825(10) 0.6452(10) 0.041(5) Uani 1 1 d . . . . . H15 H 0.257183 0.383289 0.676949 0.04(5) Uiso 1 1 calc R . . . . C16 C 0.2084(11) 0.4355(11) 0.6463(11) 0.048(5) Uani 1 1 d . . . . . H16 H 0.228584 0.471745 0.677019 0.057 Uiso 1 1 calc R U . . . C17 C 0.1614(10) 0.4321(10) 0.6019(12) 0.045(5) Uani 1 1 d . . . . . C18 C 0.1345(11) 0.3792(11) 0.5569(11) 0.047(5) Uani 1 1 d . . . . . H18 H 0.100318 0.374070 0.526820 0.03(5) Uiso 1 1 calc R . . . . C19 C 0.1587(11) 0.3348(13) 0.5572(10) 0.051(6) Uani 1 1 d . . . . . H19 H 0.144349 0.302362 0.522874 0.04(6) Uiso 1 1 calc R . . . . C20 C 0.1347(11) 0.4805(12) 0.6000(11) 0.049(5) Uani 1 1 d . . . . . C21 C 0.1489(11) 0.5922(11) 0.6267(11) 0.047(5) Uani 1 1 d . . . . . H21A H 0.167490 0.621968 0.665497 0.057 Uiso 1 1 calc R U . . . H21B H 0.098616 0.567751 0.629752 0.03(5) Uiso 1 1 calc R . . . . C22 C 0.1712(10) 0.6354(10) 0.5656(11) 0.042(5) Uani 1 1 d . . . . . C23 C 0.1282(11) 0.6561(10) 0.5360(10) 0.046(5) Uani 1 1 d . . . . . H23 H 0.084924 0.642276 0.554900 0.056 Uiso 1 1 calc R U . . . C24 C 0.1469(10) 0.6953(10) 0.4810(8) 0.039(4) Uani 1 1 d . . . . . H24 H 0.116863 0.708779 0.462978 0.05(6) Uiso 1 1 calc R . . . . C25 C 0.2109(9) 0.7165(9) 0.4501(10) 0.038(4) Uani 1 1 d . . . . . C26 C 0.2527(11) 0.6969(11) 0.4785(10) 0.046(5) Uani 1 1 d . . . . . H26 H 0.296378 0.711422 0.460159 0.03(5) Uiso 1 1 calc R . . . . C27 C 0.2323(11) 0.6556(11) 0.5341(10) 0.046(5) Uani 1 1 d . . . . . H27 H 0.261748 0.640777 0.551015 0.05(7) Uiso 1 1 calc R . . . . C28 C 0.2300(10) 0.7583(10) 0.3898(10) 0.042(5) Uani 1 1 d . . . . . H28A H 0.225770 0.729153 0.352057 0.02(5) Uiso 1 1 calc R . . . . H28B H 0.197386 0.774799 0.383088 0.030 Uiso 1 1 calc R U . . . C29 C 0.3530(11) 0.8141(11) 0.3718(9) 0.040(4) Uani 1 1 d . . . . . C30 C 0.5391(11) 0.9489(10) 0.3645(10) 0.042(5) Uani 1 1 d . . . . . H30 H 0.578322 0.958544 0.339577 0.09(10) Uiso 1 1 calc R . . . . C31 C 0.4792(10) 0.8936(10) 0.3475(10) 0.038(4) Uani 1 1 d . . . . . H31 H 0.476328 0.866489 0.310888 0.045 Uiso 1 1 calc R U . . . C32 C 0.4199(9) 0.8769(9) 0.3862(9) 0.039(4) Uani 1 1 d . . . . . C33 C 0.4290(11) 0.9209(11) 0.4373(10) 0.048(5) Uani 1 1 d . . . . . H33 H 0.391107 0.911885 0.463999 0.10(10) Uiso 1 1 calc R . . . . C34 C 0.4911(10) 0.9769(11) 0.4504(10) 0.048(5) Uani 1 1 d . . . . . H34 H 0.494780 1.006128 0.485298 0.057 Uiso 1 1 calc R U . . . C35 C 0.1470(11) 0.1413(9) 0.6052(13) 0.051(5) Uani 1 1 d . . . . . C36 C 0.2111(11) 0.1557(10) 0.6321(13) 0.053(6) Uani 1 1 d . . . . . C37 C 0.2212(10) 0.1955(10) 0.6914(10) 0.041(4) Uani 1 1 d . . . . . C38 C 0.1654(11) 0.2089(11) 0.6958(12) 0.051(5) Uani 1 1 d . . . . . C39 C 0.1210(11) 0.1764(11) 0.6393(12) 0.052(6) Uani 1 1 d . . . . . C40 C 0.1145(14) 0.0958(11) 0.5480(12) 0.062(7) Uani 1 1 d . . . . . H40A H 0.091869 0.048145 0.562250 0.093 Uiso 1 1 calc R U . . . H40B H 0.149483 0.103585 0.515505 0.093 Uiso 1 1 calc R U . . . H40C H 0.080930 0.105630 0.528512 0.093 Uiso 1 1 calc R U . . . C41 C 0.2572(12) 0.1283(13) 0.6118(16) 0.064(7) Uani 1 1 d . . . . . H41A H 0.248216 0.089467 0.639512 0.03(5) Uiso 1 1 calc R . . . . H41B H 0.304856 0.164111 0.616553 0.11(11) Uiso 1 1 calc R . . . . H41C H 0.248181 0.113553 0.566076 0.07(9) Uiso 1 1 calc R . . . . C42 C 0.2766(12) 0.2148(12) 0.7378(11) 0.053(6) Uani 1 1 d . . . . . H42A H 0.286312 0.257012 0.759897 0.12(12) Uiso 1 1 calc R . . . . H42B H 0.317371 0.221786 0.714492 0.176 Uiso 1 1 calc R U . . . H42C H 0.263362 0.178445 0.770142 0.04(5) Uiso 1 1 calc R . . . . C43 C 0.1538(13) 0.2464(14) 0.7502(12) 0.060(7) Uani 1 1 d . . . . . H43A H 0.119697 0.213597 0.780463 0.090 Uiso 1 1 calc R U . . . H43B H 0.137395 0.275644 0.731995 0.13(13) Uiso 1 1 calc R . . . . H43C H 0.196606 0.274575 0.773585 0.05(6) Uiso 1 1 calc R . . . . C44 C 0.0544(12) 0.1742(14) 0.6313(14) 0.068(8) Uani 1 1 d . . . . . H44A H 0.061020 0.219962 0.637822 0.03(5) Uiso 1 1 calc R . . . . H44B H 0.021879 0.143017 0.663575 0.09(10) Uiso 1 1 calc R . . . . H44C H 0.036742 0.158300 0.587246 0.137 Uiso 1 1 calc R U . . . C45 C 0.5327(12) 0.3542(14) 0.4556(11) 0.058(6) Uani 1 1 d . . . . . C46 C 0.4759(12) 0.2865(11) 0.4417(10) 0.050(5) Uani 1 1 d . . . . . C47 C 0.4528(11) 0.2874(11) 0.3775(10) 0.045(5) Uani 1 1 d . . . . . C48 C 0.4934(12) 0.3551(11) 0.3482(11) 0.047(5) Uani 1 1 d . . . . . C49 C 0.5448(11) 0.3962(12) 0.3967(13) 0.055(6) Uani 1 1 d . . . . . C50 C 0.5773(13) 0.3725(14) 0.5143(13) 0.064(7) Uani 1 1 d . . . . . H50A H 0.549059 0.354251 0.553470 0.09(10) Uiso 1 1 calc R . . . . H50B H 0.605045 0.422122 0.517754 0.04(6) Uiso 1 1 calc R . . . . H50C H 0.607206 0.352971 0.510244 0.065 Uiso 1 1 calc R U . . . C51 C 0.451(2) 0.2292(16) 0.4857(14) 0.082(9) Uani 1 1 d . . . . . H51A H 0.474140 0.244124 0.527719 0.06(7) Uiso 1 1 calc R . . . . H51B H 0.458729 0.194136 0.466927 0.090 Uiso 1 1 calc R U . . . H51C H 0.401532 0.210279 0.492329 0.10(12) Uiso 1 1 calc R . . . . C52 C 0.3979(12) 0.2264(12) 0.3435(11) 0.056(6) Uani 1 1 d . . . . . H52A H 0.381176 0.241141 0.306285 0.07(8) Uiso 1 1 calc R . . . . H52B H 0.360320 0.200286 0.373891 0.101 Uiso 1 1 calc R U . . . H52C H 0.416060 0.197829 0.327820 0.05(6) Uiso 1 1 calc R . . . . C53 C 0.4900(18) 0.3763(13) 0.2818(12) 0.078(9) Uani 1 1 d . . . . . H53A H 0.445655 0.344430 0.262649 0.117 Uiso 1 1 calc R U . . . H53B H 0.526276 0.376665 0.255456 0.117 Uiso 1 1 calc R U . . . H53C H 0.495818 0.422154 0.282563 0.117 Uiso 1 1 calc R U . . . C54 C 0.5992(13) 0.4697(14) 0.388(2) 0.087(12) Uani 1 1 d . . . . . H54A H 0.632462 0.472513 0.355326 0.131 Uiso 1 1 calc R U . . . H54B H 0.622290 0.488241 0.429344 0.16(18) Uiso 1 1 calc R . . . . H54C H 0.578361 0.495970 0.372328 0.05(7) Uiso 1 1 calc R . . . . C55 C 0.5289(11) 0.7367(14) 0.1922(12) 0.057(6) Uani 1 1 d . . . . . C56 C 0.7710(14) 0.7443(13) 0.4332(14) 0.063(7) Uani 1 1 d . . . . . C57 C 0.000000 1.000000 0.824(3) 0.068(13) Uani 1 3 d S T P . . C58 C 0.666667 0.333333 0.3101(14) 0.089(15) Uani 1 3 d DS TU P . . O13 O 0.677(2) 0.6678(15) 0.6710(19) 0.164(12) Uani 1 1 d . U . . . O11 O 0.333333 0.666667 0.428(5) 0.10(2) Uani 0.5 3 d S TU P . . 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 0.0362(7) 0.0341(7) 0.0420(7) 0.0011(7) 0.0008(7) 0.0160(6) Rh2 0.0380(7) 0.0357(7) 0.0367(6) 0.0002(7) 0.0004(7) 0.0193(6) Sr1 0.0402(10) 0.0402(10) 0.0469(18) 0.000 0.000 0.0201(5) N1 0.030(8) 0.042(9) 0.045(9) 0.003(7) -0.011(7) 0.018(7) N2 0.038(8) 0.043(8) 0.038(8) 0.005(8) 0.012(8) 0.022(7) N3 0.041(9) 0.039(9) 0.036(9) -0.009(7) -0.007(7) 0.021(8) N4 0.038(8) 0.038(8) 0.031(7) 0.001(8) 0.001(8) 0.014(7) N5 0.040(9) 0.039(8) 0.047(9) 0.001(8) 0.009(9) 0.014(7) N6 0.064(12) 0.063(12) 0.038(9) 0.011(8) 0.006(8) 0.046(10) N7 0.034(9) 0.047(10) 0.042(9) -0.001(8) -0.004(7) 0.021(8) N8 0.038(9) 0.038(9) 0.045(10) 0.000(7) -0.002(7) 0.017(7) O1 0.056(10) 0.063(10) 0.080(12) -0.025(9) -0.024(9) 0.037(9) O2 0.055(9) 0.045(8) 0.053(9) -0.007(7) -0.009(7) 0.025(7) O3 0.043(8) 0.057(9) 0.054(9) 0.006(7) 0.011(7) 0.029(7) O4 0.063(12) 0.043(10) 0.132(18) -0.011(11) 0.040(12) 0.004(9) O5 0.124(18) 0.17(2) 0.059(12) 0.038(13) 0.031(12) 0.112(18) O6 0.058(10) 0.066(11) 0.086(13) -0.009(9) 0.001(9) 0.033(9) O7 0.059(10) 0.066(11) 0.055(10) -0.009(8) -0.004(8) 0.030(9) O8 0.080(13) 0.072(12) 0.077(13) 0.011(10) -0.009(10) 0.026(11) O9 0.17(3) 0.089(17) 0.12(2) -0.027(16) -0.01(2) 0.055(19) O10 0.13(2) 0.092(17) 0.15(2) 0.062(16) 0.064(19) 0.073(16) O12 0.091(16) 0.091(16) 0.06(2) 0.000 0.000 0.046(8) S1 0.054(3) 0.051(3) 0.050(3) 0.005(2) 0.011(3) 0.028(3) S2 0.049(3) 0.065(4) 0.055(3) -0.001(3) 0.002(3) 0.032(3) S3 0.080(6) 0.080(6) 0.103(11) 0.000 0.000 0.040(3) S4 0.065(4) 0.065(4) 0.078(8) 0.000 0.000 0.032(2) F1 0.074(9) 0.096(11) 0.050(8) 0.004(7) 0.013(7) 0.059(9) F2 0.137(16) 0.172(18) 0.042(8) 0.012(9) 0.008(9) 0.129(15) F3 0.088(12) 0.052(9) 0.122(15) -0.020(9) 0.007(11) 0.028(9) F4 0.083(12) 0.073(11) 0.088(12) 0.005(9) 0.009(10) 0.031(9) F5 0.106(14) 0.137(17) 0.068(11) -0.035(11) -0.014(10) 0.075(13) F6 0.068(9) 0.090(11) 0.106(13) -0.040(10) -0.035(10) 0.051(8) F7 0.15(3) 0.19(3) 0.21(3) -0.08(3) -0.03(2) 0.07(2) F8 0.35(5) 0.32(5) 0.16(3) -0.01(3) 0.10(3) 0.25(4) C1 0.036(10) 0.029(9) 0.041(11) 0.000(8) -0.003(8) 0.014(8) C2 0.041(11) 0.029(9) 0.038(10) -0.007(8) -0.010(8) 0.020(8) C3 0.041(11) 0.040(11) 0.040(11) -0.001(9) 0.005(9) 0.023(9) C4 0.047(12) 0.047(12) 0.040(11) -0.009(9) 0.004(9) 0.024(10) C5 0.048(12) 0.056(13) 0.042(12) -0.003(10) 0.000(10) 0.026(11) C6 0.043(12) 0.064(14) 0.029(10) 0.006(9) -0.002(8) 0.029(11) C7 0.038(11) 0.032(10) 0.050(13) 0.001(9) 0.000(9) 0.007(8) C8 0.051(11) 0.038(10) 0.040(11) 0.000(9) 0.003(10) 0.029(9) C9 0.041(11) 0.046(12) 0.042(11) 0.001(9) -0.007(9) 0.023(10) C10 0.051(13) 0.060(15) 0.053(13) 0.006(11) 0.005(11) 0.031(12) C11 0.068(17) 0.069(17) 0.036(12) 0.000(11) -0.001(11) 0.028(14) C12 0.035(11) 0.044(12) 0.071(16) -0.019(11) -0.031(11) 0.010(10) C13 0.033(10) 0.040(11) 0.079(17) 0.004(11) 0.000(10) 0.014(9) C14 0.043(10) 0.058(11) 0.021(8) -0.003(9) -0.004(9) 0.031(9) C15 0.049(12) 0.037(11) 0.040(11) -0.009(9) 0.000(9) 0.024(9) C16 0.037(11) 0.037(11) 0.059(14) -0.013(10) -0.007(10) 0.012(9) C17 0.035(10) 0.047(11) 0.052(12) 0.008(11) 0.010(10) 0.020(9) C18 0.039(11) 0.049(12) 0.051(12) -0.006(10) -0.005(9) 0.020(10) C19 0.053(13) 0.076(16) 0.029(10) 0.005(10) -0.012(9) 0.035(12) C20 0.057(13) 0.064(14) 0.029(10) 0.011(10) 0.004(10) 0.031(11) C21 0.040(11) 0.048(12) 0.063(14) 0.013(10) 0.003(10) 0.030(10) C22 0.038(11) 0.034(10) 0.055(13) -0.001(9) 0.000(9) 0.018(9) C23 0.053(13) 0.037(11) 0.050(13) 0.004(9) 0.014(10) 0.024(10) C24 0.047(11) 0.049(11) 0.019(8) 0.000(8) -0.009(8) 0.023(10) C25 0.033(9) 0.029(9) 0.052(13) 0.000(8) 0.007(8) 0.015(8) C26 0.040(11) 0.052(13) 0.045(12) 0.010(10) 0.013(9) 0.021(10) C27 0.050(12) 0.046(12) 0.045(12) -0.002(9) 0.004(10) 0.025(10) C28 0.044(11) 0.037(11) 0.043(11) 0.006(9) 0.011(9) 0.019(9) C29 0.052(12) 0.046(12) 0.029(9) 0.001(8) 0.005(9) 0.030(10) C30 0.041(11) 0.042(11) 0.048(12) -0.010(9) -0.006(9) 0.025(9) C31 0.042(11) 0.032(10) 0.045(11) -0.007(8) 0.003(9) 0.023(9) C32 0.032(10) 0.033(10) 0.039(10) 0.011(8) -0.008(8) 0.008(8) C33 0.058(12) 0.061(13) 0.021(8) -0.005(10) 0.001(10) 0.027(10) C34 0.041(11) 0.048(12) 0.049(14) -0.010(10) 0.003(9) 0.018(10) C35 0.051(12) 0.023(9) 0.060(13) -0.007(10) 0.003(12) 0.005(8) C36 0.040(11) 0.032(10) 0.098(19) 0.001(11) -0.003(11) 0.025(10) C37 0.032(10) 0.038(11) 0.044(11) 0.001(9) -0.003(9) 0.012(9) C38 0.043(12) 0.041(12) 0.062(14) -0.001(10) -0.014(10) 0.016(10) C39 0.034(11) 0.032(10) 0.078(16) -0.002(10) -0.020(10) 0.008(9) C40 0.074(17) 0.036(12) 0.062(15) -0.006(11) -0.016(13) 0.017(12) C41 0.049(13) 0.065(15) 0.09(2) -0.020(16) -0.004(14) 0.038(12) C42 0.057(14) 0.044(12) 0.056(14) 0.010(10) 0.017(11) 0.024(11) C43 0.056(15) 0.084(18) 0.049(14) 0.023(13) 0.021(11) 0.042(14) C44 0.041(13) 0.069(17) 0.09(2) 0.025(15) 0.018(13) 0.027(12) C45 0.054(14) 0.076(17) 0.051(14) 0.002(12) 0.008(11) 0.038(13) C46 0.087(16) 0.054(12) 0.027(10) -0.001(10) 0.011(11) 0.050(12) C47 0.050(12) 0.045(12) 0.042(12) 0.011(9) 0.012(9) 0.025(10) C48 0.055(13) 0.052(13) 0.053(13) 0.001(10) -0.012(10) 0.041(11) C49 0.035(11) 0.059(14) 0.081(17) -0.001(12) 0.004(11) 0.032(11) C50 0.063(16) 0.077(18) 0.068(17) -0.029(14) -0.011(13) 0.047(15) C51 0.13(3) 0.09(2) 0.056(17) 0.024(15) 0.022(18) 0.07(2) C52 0.058(14) 0.051(13) 0.048(13) -0.028(11) -0.018(11) 0.020(12) C53 0.16(3) 0.057(15) 0.040(13) 0.005(11) -0.001(16) 0.070(19) C54 0.038(13) 0.059(16) 0.17(4) 0.02(2) 0.037(19) 0.027(13) C55 0.039(12) 0.083(18) 0.056(14) 0.000(13) -0.004(10) 0.037(13) C56 0.076(16) 0.070(16) 0.057(15) -0.026(15) -0.035(15) 0.047(14) C57 0.054(16) 0.054(16) 0.10(4) 0.000 0.000 0.027(8) C58 0.089(17) 0.089(17) 0.09(3) 0.000 0.000 0.044(9) O13 0.23(3) 0.089(16) 0.21(2) -0.003(16) -0.03(2) 0.108(18) O11 0.09(3) 0.09(3) 0.12(5) 0.000 0.000 0.047(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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' F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -0.0161 2.8414 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Sr Sr -0.5625 1.4257 '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 C36 Rh1 C39 66.2(8) . . ? C36 Rh1 N5 161.3(8) . . ? C39 Rh1 N5 96.6(7) . . ? C36 Rh1 C38 66.6(9) . . ? C39 Rh1 C38 40.2(8) . . ? N5 Rh1 C38 95.7(8) . . ? C36 Rh1 C37 40.0(9) . . ? C39 Rh1 C37 66.5(8) . . ? N5 Rh1 C37 127.8(8) . . ? C38 Rh1 C37 39.3(8) . . ? C36 Rh1 C35 38.8(8) . . ? C39 Rh1 C35 37.7(9) . . ? N5 Rh1 C35 129.2(7) . . ? C38 Rh1 C35 64.6(9) . . ? C37 Rh1 C35 64.8(9) . . ? C36 Rh1 N1 104.6(8) . . ? C39 Rh1 N1 119.3(8) . . ? N5 Rh1 N1 90.0(7) . . ? C38 Rh1 N1 159.2(7) . . ? C37 Rh1 N1 141.9(7) . . ? C35 Rh1 N1 96.5(8) . . ? C36 Rh1 N2 103.8(7) . . ? C39 Rh1 N2 160.0(8) . . ? N5 Rh1 N2 90.2(6) . . ? C38 Rh1 N2 120.6(7) . . ? C37 Rh1 N2 94.5(7) . . ? C35 Rh1 N2 140.5(7) . . ? N1 Rh1 N2 79.2(6) . . ? N8 Rh2 C47 135.0(7) 3_565 . ? N8 Rh2 N4 90.8(6) 3_565 . ? C47 Rh2 N4 94.6(7) . . ? N8 Rh2 C48 98.8(7) 3_565 . ? C47 Rh2 C48 40.0(8) . . ? N4 Rh2 C48 116.5(8) . . ? N8 Rh2 C45 123.8(9) 3_565 . ? C47 Rh2 C45 65.5(9) . . ? N4 Rh2 C45 145.1(8) . . ? C48 Rh2 C45 67.0(8) . . ? N8 Rh2 C46 160.4(8) 3_565 . ? C47 Rh2 C46 38.5(8) . . ? N4 Rh2 C46 107.4(8) . . ? C48 Rh2 C46 66.7(8) . . ? C45 Rh2 C46 39.4(9) . . ? N8 Rh2 C49 94.3(8) 3_565 . ? C47 Rh2 C49 65.4(9) . . ? N4 Rh2 C49 155.9(8) . . ? C48 Rh2 C49 39.4(9) . . ? C45 Rh2 C49 39.8(9) . . ? C46 Rh2 C49 66.1(9) . . ? N8 Rh2 N3 89.8(6) 3_565 . ? C47 Rh2 N3 135.1(7) . . ? N4 Rh2 N3 79.2(6) . . ? C48 Rh2 N3 161.7(7) . . ? C45 Rh2 N3 94.8(8) . . ? C46 Rh2 N3 100.7(7) . . ? C49 Rh2 N3 124.3(8) . . ? O2 Sr1 O2 88.8(5) 3_565 . ? O2 Sr1 O2 88.8(5) 3_565 2_665 ? O2 Sr1 O2 88.8(5) . 2_665 ? O2 Sr1 O3 81.3(5) 3_565 . ? O2 Sr1 O3 73.3(5) . . ? O2 Sr1 O3 159.7(5) 2_665 . ? O2 Sr1 O3 159.7(5) 3_565 2_665 ? O2 Sr1 O3 81.3(5) . 2_665 ? O2 Sr1 O3 73.3(5) 2_665 2_665 ? O3 Sr1 O3 112.3(3) . 2_665 ? O2 Sr1 O3 73.3(5) 3_565 3_565 ? O2 Sr1 O3 159.7(5) . 3_565 ? O2 Sr1 O3 81.3(5) 2_665 3_565 ? O3 Sr1 O3 112.3(3) . 3_565 ? O3 Sr1 O3 112.3(3) 2_665 3_565 ? O2 Sr1 O12 126.1(4) 3_565 . ? O2 Sr1 O12 126.1(4) . . ? O2 Sr1 O12 126.1(4) 2_665 . ? O3 Sr1 O12 73.6(4) . . ? O3 Sr1 O12 73.6(4) 2_665 . ? O3 Sr1 O12 73.6(4) 3_565 . ? O2 Sr1 O11 53.9(4) 3_565 . ? O2 Sr1 O11 53.9(4) . . ? O2 Sr1 O11 53.9(4) 2_665 . ? O3 Sr1 O11 106.4(4) . . ? O3 Sr1 O11 106.4(4) 2_665 . ? O3 Sr1 O11 106.4(4) 3_565 . ? O12 Sr1 O11 180.00(2) . . ? C1 N1 C14 102.7(16) . . ? C1 N1 Rh1 108.2(12) . . ? C14 N1 Rh1 149.1(13) . . ? C2 N2 C3 103.4(15) . . ? C2 N2 Rh1 109.3(13) . . ? C3 N2 Rh1 147.1(13) . . ? C2 N3 C8 101.9(16) . . ? C2 N3 Rh2 108.3(12) . . ? C8 N3 Rh2 149.7(14) . . ? C1 N4 C9 102.7(16) . . ? C1 N4 Rh2 109.9(13) . . ? C9 N4 Rh2 147.3(14) . . ? C15 N5 C19 117.1(19) . . ? C15 N5 Rh1 121.9(15) . . ? C19 N5 Rh1 120.8(15) . . ? C20 N6 C21 120(2) . . ? C20 N6 H6 119.9 . . ? C21 N6 H6 119.9 . . ? C29 N7 C28 123.7(18) . . ? C29 N7 H7 118.1 . . ? C28 N7 H7 118.1 . . ? C34 N8 C30 117.0(17) . . ? C34 N8 Rh2 119.5(14) . 2_665 ? C30 N8 Rh2 123.4(14) . 2_665 ? C29 O2 Sr1 165.1(14) . . ? S1 O3 Sr1 146.4(10) . . ? O5 S1 O4 116.8(15) . . ? O5 S1 O3 116.3(12) . . ? O4 S1 O3 113.2(11) . . ? O5 S1 C55 102.4(12) . . ? O4 S1 C55 103.1(12) . . ? O3 S1 C55 102.1(10) . . ? O6 S2 O8 113.4(12) . . ? O6 S2 O7 115.7(11) . . ? O8 S2 O7 115.2(12) . . ? O6 S2 C56 100.8(11) . . ? O8 S2 C56 106.1(12) . . ? O7 S2 C56 103.5(12) . . ? O9 S3 O9 116.7(8) 2_675 3_465 ? O9 S3 O9 116.7(8) 2_675 . ? O9 S3 O9 116.7(9) 3_465 . ? O9 S3 C57 100.6(14) 2_675 . ? O9 S3 C57 100.6(14) 3_465 . ? O9 S3 C57 100.6(14) . . ? O10 S4 O10 114.2(10) 2_655 . ? O10 S4 O10 114.2(10) 2_655 3_665 ? O10 S4 O10 114.2(10) . 3_665 ? O10 S4 C58 104.2(13) 2_655 . ? O10 S4 C58 104.2(13) . . ? O10 S4 C58 104.2(13) 3_665 . ? N4 C1 N1 117.5(17) . . ? N4 C1 C2 120.7(17) . . ? N1 C1 C2 121.7(18) . . ? N2 C2 N3 118.5(17) . . ? N2 C2 C1 120.4(18) . . ? N3 C2 C1 120.1(18) . . ? N2 C3 C4 131.6(19) . . ? N2 C3 C8 107.7(17) . . ? C4 C3 C8 120.7(19) . . ? C5 C4 C3 118(2) . . ? C5 C4 H4 121.1 . . ? C3 C4 H4 121.1 . . ? C4 C5 C6 123(2) . . ? C4 C5 H5 118.7 . . ? C6 C5 H5 118.7 . . ? C7 C6 C5 119(2) . . ? C7 C6 H6A 120.5 . . ? C5 C6 H6A 120.5 . . ? C8 C7 C6 119.7(19) . . ? C8 C7 H7A 120.1 . . ? C6 C7 H7A 120.1 . . ? N3 C8 C7 131.4(19) . . ? N3 C8 C3 108.4(18) . . ? C7 C8 C3 120.2(19) . . ? N4 C9 C14 108.7(17) . . ? N4 C9 C10 132(2) . . ? C14 C9 C10 119.4(19) . . ? C11 C10 C9 118(2) . . ? C11 C10 H10 121.1 . . ? C9 C10 H10 121.1 . . ? C12 C11 C10 123(2) . . ? C12 C11 H11 118.4 . . ? C10 C11 H11 118.4 . . ? C11 C12 C13 121.1(19) . . ? C11 C12 H12 119.5 . . ? C13 C12 H12 119.5 . . ? C12 C13 C14 117.7(19) . . ? C12 C13 H13 121.1 . . ? C14 C13 H13 121.1 . . ? N1 C14 C9 108.4(17) . . ? N1 C14 C13 130.9(18) . . ? C9 C14 C13 120.7(18) . . ? N5 C15 C16 122(2) . . ? N5 C15 H15 118.9 . . ? C16 C15 H15 118.9 . . ? C17 C16 C15 118.2(19) . . ? C17 C16 H16 120.9 . . ? C15 C16 H16 120.9 . . ? C16 C17 C18 118.9(19) . . ? C16 C17 C20 124(2) . . ? C18 C17 C20 117(2) . . ? C19 C18 C17 118(2) . . ? C19 C18 H18 121.0 . . ? C17 C18 H18 121.0 . . ? N5 C19 C18 125(2) . . ? N5 C19 H19 117.3 . . ? C18 C19 H19 117.3 . . ? O1 C20 N6 122(2) . . ? O1 C20 C17 120(2) . . ? N6 C20 C17 117.7(19) . . ? N6 C21 C22 111.3(17) . . ? N6 C21 H21A 109.4 . . ? C22 C21 H21A 109.4 . . ? N6 C21 H21B 109.4 . . ? C22 C21 H21B 109.4 . . ? H21A C21 H21B 108.0 . . ? C27 C22 C23 115.7(19) . . ? C27 C22 C21 123.7(19) . . ? C23 C22 C21 120.5(18) . . ? C24 C23 C22 122(2) . . ? C24 C23 H23 119.0 . . ? C22 C23 H23 119.0 . . ? C23 C24 C25 121.2(19) . . ? C23 C24 H24 119.4 . . ? C25 C24 H24 119.4 . . ? C26 C25 C24 117.2(18) . . ? C26 C25 C28 122.4(17) . . ? C24 C25 C28 120.4(17) . . ? C25 C26 C27 121.0(19) . . ? C25 C26 H26 119.5 . . ? C27 C26 H26 119.5 . . ? C22 C27 C26 123(2) . . ? C22 C27 H27 118.5 . . ? C26 C27 H27 118.5 . . ? N7 C28 C25 113.8(17) . . ? N7 C28 H28A 108.8 . . ? C25 C28 H28A 108.8 . . ? N7 C28 H28B 108.8 . . ? C25 C28 H28B 108.8 . . ? H28A C28 H28B 107.7 . . ? O2 C29 N7 125(2) . . ? O2 C29 C32 119.5(19) . . ? N7 C29 C32 115.1(18) . . ? C31 C30 N8 124(2) . . ? C31 C30 H30 117.8 . . ? N8 C30 H30 117.8 . . ? C30 C31 C32 118.3(18) . . ? C30 C31 H31 120.8 . . ? C32 C31 H31 120.8 . . ? C33 C32 C31 116.3(17) . . ? C33 C32 C29 123.1(18) . . ? C31 C32 C29 120.6(18) . . ? C34 C33 C32 122(2) . . ? C34 C33 H33 119.1 . . ? C32 C33 H33 119.1 . . ? N8 C34 C33 122.1(19) . . ? N8 C34 H34 119.0 . . ? C33 C34 H34 119.0 . . ? C39 C35 C36 110(2) . . ? C39 C35 C40 126(2) . . ? C36 C35 C40 124(2) . . ? C39 C35 Rh1 69.1(11) . . ? C36 C35 Rh1 68.4(11) . . ? C40 C35 Rh1 128.7(18) . . ? C35 C36 C37 106.8(18) . . ? C35 C36 C41 129(2) . . ? C37 C36 C41 124(2) . . ? C35 C36 Rh1 72.8(11) . . ? C37 C36 Rh1 71.1(11) . . ? C41 C36 Rh1 127.8(18) . . ? C38 C37 C42 128(2) . . ? C38 C37 C36 107.4(18) . . ? C42 C37 C36 124.9(19) . . ? C38 C37 Rh1 70.2(13) . . ? C42 C37 Rh1 128.0(14) . . ? C36 C37 Rh1 68.9(12) . . ? C37 C38 C39 107(2) . . ? C37 C38 C43 126(2) . . ? C39 C38 C43 127(2) . . ? C37 C38 Rh1 70.5(13) . . ? C39 C38 Rh1 69.2(14) . . ? C43 C38 Rh1 127.7(16) . . ? C35 C39 C38 108(2) . . ? C35 C39 C44 130(2) . . ? C38 C39 C44 122(2) . . ? C35 C39 Rh1 73.2(13) . . ? C38 C39 Rh1 70.6(12) . . ? C44 C39 Rh1 129.7(17) . . ? 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 . . ? C46 C45 C49 108(2) . . ? C46 C45 C50 125(2) . . ? C49 C45 C50 127(2) . . ? C46 C45 Rh2 70.6(13) . . ? C49 C45 Rh2 70.9(13) . . ? C50 C45 Rh2 132.2(17) . . ? C47 C46 C51 127(2) . . ? C47 C46 C45 107.7(19) . . ? C51 C46 C45 125(2) . . ? C47 C46 Rh2 69.9(12) . . ? C51 C46 Rh2 127.2(18) . . ? C45 C46 Rh2 70.0(12) . . ? C46 C47 C48 110.5(19) . . ? C46 C47 C52 124(2) . . ? C48 C47 C52 125(2) . . ? C46 C47 Rh2 71.5(12) . . ? C48 C47 Rh2 70.4(12) . . ? C52 C47 Rh2 128.0(16) . . ? C49 C48 C53 126(2) . . ? C49 C48 C47 105.9(19) . . ? C53 C48 C47 128(2) . . ? C49 C48 Rh2 71.2(13) . . ? C53 C48 Rh2 129.3(17) . . ? C47 C48 Rh2 69.6(12) . . ? C48 C49 C45 108(2) . . ? C48 C49 C54 125(3) . . ? C45 C49 C54 127(3) . . ? C48 C49 Rh2 69.5(12) . . ? C45 C49 Rh2 69.3(13) . . ? C54 C49 Rh2 125.6(16) . . ? 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 107.8(18) . . ? F2 C55 F3 106(2) . . ? F1 C55 F3 107(2) . . ? F2 C55 S1 112.7(19) . . ? F1 C55 S1 112.2(18) . . ? F3 C55 S1 110.8(15) . . ? F4 C56 F5 107(2) . . ? F4 C56 F6 109(2) . . ? F5 C56 F6 104(2) . . ? F4 C56 S2 112.8(17) . . ? F5 C56 S2 112(2) . . ? F6 C56 S2 112.1(16) . . ? F7 C57 F7 105(3) 3_465 . ? F7 C57 F7 105(3) 3_465 2_675 ? F7 C57 F7 105(3) . 2_675 ? F7 C57 S3 114(3) 3_465 . ? F7 C57 S3 114(3) . . ? F7 C57 S3 114(3) 2_675 . ? F8 C58 F8 107(2) . 3_665 ? F8 C58 F8 107(2) . 2_655 ? F8 C58 F8 107(2) 3_665 2_655 ? F8 C58 S4 112(2) . . ? F8 C58 S4 112(2) 3_665 . ? F8 C58 S4 112(2) 2_655 . ? 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 C36 2.12(2) . ? Rh1 C39 2.13(2) . ? Rh1 N5 2.129(16) . ? Rh1 C38 2.15(2) . ? Rh1 C37 2.15(2) . ? Rh1 C35 2.180(18) . ? Rh1 N1 2.181(17) . ? Rh1 N2 2.187(15) . ? Rh2 N8 2.107(16) 3_565 ? Rh2 C47 2.14(2) . ? Rh2 N4 2.142(15) . ? Rh2 C48 2.15(2) . ? Rh2 C45 2.15(2) . ? Rh2 C46 2.16(2) . ? Rh2 C49 2.18(2) . ? Rh2 N3 2.189(16) . ? Sr1 O2 2.522(15) 3_565 ? Sr1 O2 2.522(15) . ? Sr1 O2 2.522(15) 2_665 ? Sr1 O3 2.541(15) . ? Sr1 O3 2.541(15) 2_665 ? Sr1 O3 2.541(15) 3_565 ? Sr1 O12 2.59(3) . ? Sr1 O11 3.13(10) . ? N1 C1 1.35(2) . ? N1 C14 1.38(2) . ? N2 C2 1.32(2) . ? N2 C3 1.37(3) . ? N3 C2 1.33(2) . ? N3 C8 1.39(3) . ? N4 C1 1.33(3) . ? N4 C9 1.39(2) . ? N5 C15 1.31(2) . ? N5 C19 1.34(3) . ? N6 C20 1.33(3) . ? N6 C21 1.49(3) . ? N6 H6 0.8800 . ? N7 C29 1.32(2) . ? N7 C28 1.45(2) . ? N7 H7 0.8800 . ? N8 C34 1.35(3) . ? N8 C30 1.37(2) . ? O1 C20 1.25(3) . ? O2 C29 1.22(2) . ? O3 S1 1.443(15) . ? O4 S1 1.434(19) . ? O5 S1 1.43(2) . ? O6 S2 1.399(18) . ? O7 S2 1.455(17) . ? O8 S2 1.451(19) . ? O9 S3 1.44(2) . ? O10 S4 1.44(2) . ? S1 C55 1.80(3) . ? S2 C56 1.81(3) . ? S3 C57 1.77(6) . ? S4 C58 1.80(3) . ? F1 C55 1.33(3) . ? F2 C55 1.30(3) . ? F3 C55 1.33(3) . ? F4 C56 1.32(3) . ? F5 C56 1.35(3) . ? F6 C56 1.36(3) . ? F7 C57 1.35(3) . ? F8 C58 1.26(2) . ? C1 C2 1.41(3) . ? C3 C4 1.42(3) . ? C3 C8 1.43(3) . ? C4 C5 1.38(3) . ? C4 H4 0.9500 . ? C5 C6 1.42(3) . ? C5 H5 0.9500 . ? C6 C7 1.41(3) . ? C6 H6A 0.9500 . ? C7 C8 1.39(3) . ? C7 H7A 0.9500 . ? C9 C14 1.41(3) . ? C9 C10 1.44(3) . ? C10 C11 1.37(3) . ? C10 H10 0.9500 . ? C11 C12 1.37(2) . ? C11 H11 0.9500 . ? C12 C13 1.40(2) . ? C12 H12 0.9500 . ? C13 C14 1.42(3) . ? C13 H13 0.9500 . ? C15 C16 1.45(3) . ? C15 H15 0.9500 . ? C16 C17 1.37(3) . ? C16 H16 0.9500 . ? C17 C18 1.39(3) . ? C17 C20 1.50(3) . ? C18 C19 1.37(3) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C21 C22 1.51(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C27 1.38(3) . ? C22 C23 1.41(3) . ? C23 C24 1.36(3) . ? C23 H23 0.9500 . ? C24 C25 1.43(3) . ? C24 H24 0.9500 . ? C25 C26 1.36(3) . ? C25 C28 1.49(3) . ? C26 C27 1.40(3) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 C32 1.50(3) . ? C30 C31 1.36(3) . ? C30 H30 0.9500 . ? C31 C32 1.44(3) . ? C31 H31 0.9500 . ? C32 C33 1.39(3) . ? C33 C34 1.37(3) . ? C33 H33 0.9500 . ? C34 H34 0.9500 . ? C35 C39 1.39(3) . ? C35 C36 1.43(3) . ? C35 C40 1.49(3) . ? C36 C37 1.46(3) . ? C36 C41 1.52(3) . ? C37 C38 1.45(3) . ? C37 C42 1.46(3) . ? C38 C39 1.47(3) . ? C38 C43 1.50(3) . ? C39 C44 1.49(3) . ? 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 C46 1.46(3) . ? C45 C49 1.47(3) . ? C45 C50 1.49(3) . ? C46 C47 1.42(3) . ? C46 C51 1.44(3) . ? C47 C48 1.47(3) . ? C47 C52 1.49(3) . ? C48 C49 1.46(3) . ? C48 C53 1.46(3) . ? C49 C54 1.51(3) . ? 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 . ? 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 N7 H7 O6 0.88 2.12 2.96(2) 157.3 2_665 N6 H6 O10 0.88 2.06 2.91(3) 161.2 4_665 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 Sr1 O3 S1 O5 51(2) . . . . ? Sr1 O3 S1 O4 -169.2(16) . . . . ? Sr1 O3 S1 C55 -59.0(19) . . . . ? C9 N4 C1 N1 0(2) . . . . ? Rh2 N4 C1 N1 -178.1(13) . . . . ? C9 N4 C1 C2 -175.7(17) . . . . ? Rh2 N4 C1 C2 6(2) . . . . ? C14 N1 C1 N4 0(2) . . . . ? Rh1 N1 C1 N4 178.1(13) . . . . ? C14 N1 C1 C2 175.4(17) . . . . ? Rh1 N1 C1 C2 -6(2) . . . . ? C3 N2 C2 N3 1(2) . . . . ? Rh1 N2 C2 N3 178.0(13) . . . . ? C3 N2 C2 C1 -167.0(17) . . . . ? Rh1 N2 C2 C1 10(2) . . . . ? C8 N3 C2 N2 -1(2) . . . . ? Rh2 N3 C2 N2 179.0(13) . . . . ? C8 N3 C2 C1 166.9(17) . . . . ? Rh2 N3 C2 C1 -13(2) . . . . ? N4 C1 C2 N2 173.0(17) . . . . ? N1 C1 C2 N2 -3(3) . . . . ? N4 C1 C2 N3 5(3) . . . . ? N1 C1 C2 N3 -170.7(18) . . . . ? C2 N2 C3 C4 178(2) . . . . ? Rh1 N2 C3 C4 4(4) . . . . ? C2 N2 C3 C8 -1(2) . . . . ? Rh1 N2 C3 C8 -174.9(17) . . . . ? N2 C3 C4 C5 -177(2) . . . . ? C8 C3 C4 C5 1(3) . . . . ? C3 C4 C5 C6 -1(3) . . . . ? C4 C5 C6 C7 0(3) . . . . ? C5 C6 C7 C8 0(3) . . . . ? C2 N3 C8 C7 -177(2) . . . . ? Rh2 N3 C8 C7 2(4) . . . . ? C2 N3 C8 C3 1(2) . . . . ? Rh2 N3 C8 C3 -180(2) . . . . ? C6 C7 C8 N3 178.2(19) . . . . ? C6 C7 C8 C3 0(3) . . . . ? N2 C3 C8 N3 0(2) . . . . ? C4 C3 C8 N3 -179.4(18) . . . . ? N2 C3 C8 C7 178.2(17) . . . . ? C4 C3 C8 C7 -1(3) . . . . ? C1 N4 C9 C14 0(2) . . . . ? Rh2 N4 C9 C14 176.9(17) . . . . ? C1 N4 C9 C10 178(2) . . . . ? Rh2 N4 C9 C10 -6(4) . . . . ? N4 C9 C10 C11 179(2) . . . . ? C14 C9 C10 C11 -4(3) . . . . ? C9 C10 C11 C12 5(4) . . . . ? C10 C11 C12 C13 -4(4) . . . . ? C11 C12 C13 C14 2(3) . . . . ? C1 N1 C14 C9 0(2) . . . . ? Rh1 N1 C14 C9 -177(2) . . . . ? C1 N1 C14 C13 180(2) . . . . ? Rh1 N1 C14 C13 3(4) . . . . ? N4 C9 C14 N1 0(2) . . . . ? C10 C9 C14 N1 -178.1(19) . . . . ? N4 C9 C14 C13 -179.7(17) . . . . ? C10 C9 C14 C13 2(3) . . . . ? C12 C13 C14 N1 179(2) . . . . ? C12 C13 C14 C9 -2(3) . . . . ? C19 N5 C15 C16 1(3) . . . . ? Rh1 N5 C15 C16 -173.7(15) . . . . ? N5 C15 C16 C17 3(3) . . . . ? C15 C16 C17 C18 -2(3) . . . . ? C15 C16 C17 C20 176(2) . . . . ? C16 C17 C18 C19 -3(3) . . . . ? C20 C17 C18 C19 179(2) . . . . ? C15 N5 C19 C18 -7(3) . . . . ? Rh1 N5 C19 C18 168.4(18) . . . . ? C17 C18 C19 N5 8(4) . . . . ? C21 N6 C20 O1 -5(3) . . . . ? C21 N6 C20 C17 -179.5(18) . . . . ? C16 C17 C20 O1 -152(2) . . . . ? C18 C17 C20 O1 26(3) . . . . ? C16 C17 C20 N6 23(3) . . . . ? C18 C17 C20 N6 -159(2) . . . . ? C20 N6 C21 C22 -89(2) . . . . ? N6 C21 C22 C27 -35(3) . . . . ? N6 C21 C22 C23 144(2) . . . . ? C27 C22 C23 C24 -2(3) . . . . ? C21 C22 C23 C24 180(2) . . . . ? C22 C23 C24 C25 1(3) . . . . ? C23 C24 C25 C26 -1(3) . . . . ? C23 C24 C25 C28 179.1(18) . . . . ? C24 C25 C26 C27 2(3) . . . . ? C28 C25 C26 C27 -177.9(19) . . . . ? C23 C22 C27 C26 3(3) . . . . ? C21 C22 C27 C26 -178(2) . . . . ? C25 C26 C27 C22 -4(3) . . . . ? C29 N7 C28 C25 88(2) . . . . ? C26 C25 C28 N7 -47(3) . . . . ? C24 C25 C28 N7 133.2(19) . . . . ? Sr1 O2 C29 N7 62(6) . . . . ? Sr1 O2 C29 C32 -123(5) . . . . ? C28 N7 C29 O2 4(3) . . . . ? C28 N7 C29 C32 -171.3(17) . . . . ? C34 N8 C30 C31 1(3) . . . . ? Rh2 N8 C30 C31 -174.3(16) 2_665 . . . ? N8 C30 C31 C32 -2(3) . . . . ? C30 C31 C32 C33 2(3) . . . . ? C30 C31 C32 C29 -176.7(18) . . . . ? O2 C29 C32 C33 -149(2) . . . . ? N7 C29 C32 C33 27(3) . . . . ? O2 C29 C32 C31 29(3) . . . . ? N7 C29 C32 C31 -154.9(18) . . . . ? C31 C32 C33 C34 0(3) . . . . ? C29 C32 C33 C34 178(2) . . . . ? C30 N8 C34 C33 1(3) . . . . ? Rh2 N8 C34 C33 176.3(17) 2_665 . . . ? C32 C33 C34 N8 -1(3) . . . . ? C39 C35 C36 C37 7(3) . . . . ? C40 C35 C36 C37 -174(2) . . . . ? Rh1 C35 C36 C37 63.4(14) . . . . ? C39 C35 C36 C41 179(3) . . . . ? C40 C35 C36 C41 -2(4) . . . . ? Rh1 C35 C36 C41 -125(3) . . . . ? C39 C35 C36 Rh1 -56.1(17) . . . . ? C40 C35 C36 Rh1 123(2) . . . . ? C35 C36 C37 C38 -5(2) . . . . ? C41 C36 C37 C38 -177(2) . . . . ? Rh1 C36 C37 C38 59.8(15) . . . . ? C35 C36 C37 C42 173(2) . . . . ? C41 C36 C37 C42 1(4) . . . . ? Rh1 C36 C37 C42 -122(2) . . . . ? C35 C36 C37 Rh1 -64.6(15) . . . . ? C41 C36 C37 Rh1 123(2) . . . . ? C42 C37 C38 C39 -177(2) . . . . ? C36 C37 C38 C39 1(2) . . . . ? Rh1 C37 C38 C39 59.7(15) . . . . ? C42 C37 C38 C43 0(4) . . . . ? C36 C37 C38 C43 178(2) . . . . ? Rh1 C37 C38 C43 -123(2) . . . . ? C42 C37 C38 Rh1 123(2) . . . . ? C36 C37 C38 Rh1 -59.0(14) . . . . ? C36 C35 C39 C38 -7(3) . . . . ? C40 C35 C39 C38 174(2) . . . . ? Rh1 C35 C39 C38 -62.6(15) . . . . ? C36 C35 C39 C44 -176(2) . . . . ? C40 C35 C39 C44 5(4) . . . . ? Rh1 C35 C39 C44 128(3) . . . . ? C36 C35 C39 Rh1 55.7(16) . . . . ? C40 C35 C39 Rh1 -123(2) . . . . ? C37 C38 C39 C35 4(3) . . . . ? C43 C38 C39 C35 -174(2) . . . . ? Rh1 C38 C39 C35 64.3(16) . . . . ? C37 C38 C39 C44 174(2) . . . . ? C43 C38 C39 C44 -3(4) . . . . ? Rh1 C38 C39 C44 -125(2) . . . . ? C37 C38 C39 Rh1 -60.6(15) . . . . ? C43 C38 C39 Rh1 122(2) . . . . ? C49 C45 C46 C47 -2(2) . . . . ? C50 C45 C46 C47 -171(2) . . . . ? Rh2 C45 C46 C47 60.0(15) . . . . ? C49 C45 C46 C51 176(2) . . . . ? C50 C45 C46 C51 6(4) . . . . ? Rh2 C45 C46 C51 -122(2) . . . . ? C49 C45 C46 Rh2 -61.6(15) . . . . ? C50 C45 C46 Rh2 129(2) . . . . ? C51 C46 C47 C48 -178(2) . . . . ? C45 C46 C47 C48 0(2) . . . . ? Rh2 C46 C47 C48 59.9(15) . . . . ? C51 C46 C47 C52 -2(4) . . . . ? C45 C46 C47 C52 176(2) . . . . ? Rh2 C46 C47 C52 -124(2) . . . . ? C51 C46 C47 Rh2 122(3) . . . . ? C45 C46 C47 Rh2 -60.1(15) . . . . ? C46 C47 C48 C49 2(2) . . . . ? C52 C47 C48 C49 -174(2) . . . . ? Rh2 C47 C48 C49 62.4(14) . . . . ? C46 C47 C48 C53 175(2) . . . . ? C52 C47 C48 C53 -1(4) . . . . ? Rh2 C47 C48 C53 -125(3) . . . . ? C46 C47 C48 Rh2 -60.5(15) . . . . ? C52 C47 C48 Rh2 123(2) . . . . ? C53 C48 C49 C45 -176(2) . . . . ? C47 C48 C49 C45 -3(2) . . . . ? Rh2 C48 C49 C45 58.6(15) . . . . ? C53 C48 C49 C54 6(4) . . . . ? C47 C48 C49 C54 179(2) . . . . ? Rh2 C48 C49 C54 -120(2) . . . . ? C53 C48 C49 Rh2 125(2) . . . . ? C47 C48 C49 Rh2 -61.3(14) . . . . ? C46 C45 C49 C48 3(2) . . . . ? C50 C45 C49 C48 172(2) . . . . ? Rh2 C45 C49 C48 -58.7(14) . . . . ? C46 C45 C49 C54 -179(2) . . . . ? C50 C45 C49 C54 -9(4) . . . . ? Rh2 C45 C49 C54 120(2) . . . . ? C46 C45 C49 Rh2 61.4(15) . . . . ? C50 C45 C49 Rh2 -129(2) . . . . ? O5 S1 C55 F2 175(2) . . . . ? O4 S1 C55 F2 54(2) . . . . ? O3 S1 C55 F2 -64(2) . . . . ? O5 S1 C55 F1 53(2) . . . . ? O4 S1 C55 F1 -68(2) . . . . ? O3 S1 C55 F1 174.1(17) . . . . ? O5 S1 C55 F3 -67(2) . . . . ? O4 S1 C55 F3 171.7(19) . . . . ? O3 S1 C55 F3 54(2) . . . . ? O6 S2 C56 F4 -61(2) . . . . ? O8 S2 C56 F4 -178.9(18) . . . . ? O7 S2 C56 F4 59(2) . . . . ? O6 S2 C56 F5 60(2) . . . . ? O8 S2 C56 F5 -59(2) . . . . ? O7 S2 C56 F5 179.6(18) . . . . ? O6 S2 C56 F6 177(2) . . . . ? O8 S2 C56 F6 58(2) . . . . ? O7 S2 C56 F6 -64(2) . . . . ? O9 S3 C57 F7 -70(2) 2_675 . . 3_465 ? O9 S3 C57 F7 170(2) 3_465 . . 3_465 ? O9 S3 C57 F7 50(2) . . . 3_465 ? O9 S3 C57 F7 50(2) 2_675 . . . ? O9 S3 C57 F7 -70(2) 3_465 . . . ? O9 S3 C57 F7 170(2) . . . . ? O9 S3 C57 F7 170(2) 2_675 . . 2_675 ? O9 S3 C57 F7 50(2) 3_465 . . 2_675 ? O9 S3 C57 F7 -70(2) . . . 2_675 ? O10 S4 C58 F8 -62(3) 2_655 . . . ? O10 S4 C58 F8 58(3) . . . . ? O10 S4 C58 F8 178(3) 3_665 . . . ? O10 S4 C58 F8 178(3) 2_655 . . 3_665 ? O10 S4 C58 F8 -62(3) . . . 3_665 ? O10 S4 C58 F8 58(3) 3_665 . . 3_665 ? O10 S4 C58 F8 58(3) 2_655 . . 2_655 ? O10 S4 C58 F8 178(3) . . . 2_655 ? O10 S4 C58 F8 -62(3) 3_665 . . 2_655 ?