#------------------------------------------------------------------------------ #$Date: 2026-05-07 23:59:18 +0100 (Thu, 07 May 2026) $ #$Revision: 305895 $ #$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721002.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_7721002 loop_ _publ_author_name 'Vinogradov, Mikhail M.' 'Nelubina, Yulia V.' 'Godovikov, Ivan A.' 'Godovikova, Maria I.' 'Kharitonov, Vladimir B.' 'Podyacheva, Evgeniya S.' 'Rodionov, Alexey' _publ_section_title ; Rhodacarborane complexes with a triphenylphosphonium substituent as efficient catalysts for on-water transfer hydrogenation of carbonyl compounds ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D6DT00999A _journal_year 2026 _chemical_absolute_configuration ad _chemical_formula_moiety 'C39 H44 B9 N O2 P Rh, 0.5[C4H10O]' _chemical_formula_sum 'C41 H49 B9 N O2.5 P Rh' _chemical_formula_weight 826.98 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2026-01-27 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2026-01-27 deposited with the CCDC. 2026-05-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 18.6491(3) _cell_length_b 21.7922(4) _cell_length_c 22.7209(4) _cell_measurement_reflns_used 9326 _cell_measurement_temperature 100 _cell_measurement_theta_max 30.52 _cell_measurement_theta_min 2.18 _cell_volume 9233.9(3) _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'XL (Sheldrick, 2008)' _computing_structure_solution 'SHELXT 2014/4 (Sheldrick, 2014)' _diffrn_ambient_temperature 100 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'Bruker Quest D8' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0539 _diffrn_reflns_av_unetI/netI 0.0257 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 217202 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.996 _diffrn_reflns_theta_min 1.694 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.439 _exptl_absorpt_correction_T_max 0.4330 _exptl_absorpt_correction_T_min 0.3799 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1092 before and 0.0568 after correction. The Ratio of minimum to maximum transmission is 0.8774. The \l/2 correction factor is 0.0015. ; _exptl_crystal_colour green _exptl_crystal_colour_primary green _exptl_crystal_density_diffrn 1.190 _exptl_crystal_description block _exptl_crystal_F_000 3416 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.03 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.547 _refine_diff_density_min -0.334 _refine_diff_density_rms 0.055 _refine_ls_abs_structure_details ; Flack x determined using 9355 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). ; _refine_ls_abs_structure_Flack -0.007(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 940 _refine_ls_number_reflns 22265 _refine_ls_number_restraints 219 _refine_ls_restrained_S_all 1.053 _refine_ls_R_factor_all 0.0305 _refine_ls_R_factor_gt 0.0278 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+3.6821P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0683 _refine_ls_wR_factor_ref 0.0700 _reflns_Friedel_coverage 0.854 _reflns_Friedel_fraction_full 1.000 _reflns_Friedel_fraction_max 1.000 _reflns_number_gt 21099 _reflns_number_total 22265 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6dt00999a2.cif _cod_data_source_block 10 _cod_original_formula_sum 'C41 H49 B9 N O2.50 P Rh' _cod_database_code 7721002 _shelxl_version_number 2014/6 _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_max 0.987 _shelx_estimated_absorpt_t_min 0.957 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All B(H) groups, All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups 2. Restrained distances P35A-C48A \\sim P35A-C48" with sigma of 0.02 P35A-C42" \\sim P35A-C42A with sigma of 0.02 C21"-C20A \\sim C21A-C20A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C42A) \\sim Ueq, Uanis(C47A) \\sim Ueq, Uanis(C46A) \\sim Ueq, Uanis(C45A) \\sim Ueq, Uanis(C44A) \\sim Ueq, Uanis(C43A) \\sim Ueq, Uanis(C42") \\sim Ueq, Uanis(C47") \\sim Ueq, Uanis(C46") \\sim Ueq, Uanis(C45") \\sim Ueq, Uanis(C44") \\sim Ueq, Uanis(C43") \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C48A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C50A) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C48") \\sim Ueq, Uanis(C53") \\sim Ueq, Uanis(C52") \\sim Ueq, Uanis(C51") \\sim Ueq, Uanis(C50") \\sim Ueq, Uanis(C49") \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C23A) \\sim Ueq, Uanis(C24A) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C26") \\sim Ueq, Uanis(C25") \\sim Ueq, Uanis(C24") \\sim Ueq, Uanis(C23") \\sim Ueq, Uanis(C22") \\sim Ueq, Uanis(C21A) \\sim Ueq, Uanis(C22A) \\sim Ueq, Uanis(C21") \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C44") = Uanis(C44A) Uanis(C46A) = Uanis(C46") Uanis(C49") = Uanis(C49A) Uanis(C52A) = Uanis(C52") Uanis(C48A) = Uanis(C48") Uanis(C45A) = Uanis(C45") Uanis(C47") = Uanis(C47A) Uanis(C53A) = Uanis(C53") Uanis(C51") = Uanis(C51A) Uanis(C50") = Uanis(C50A) Uanis(C42A) = Uanis(C42") Uanis(C43") = Uanis(C43A) Uanis(C24") = Uanis(C24A) Uanis(C23") = Uanis(C23A) Uanis(C22") = Uanis(C22A) Uanis(C25") = Uanis(C25A) Uanis(C26") = Uanis(C26A) Uanis(C21A) = Uanis(C21") 4. Others Sof(C42")=Sof(C47")=Sof(H47")=Sof(C46")=Sof(H46")=Sof(C45")=Sof(H45")= Sof(C44")=Sof(H44")=Sof(C43")=Sof(H43")=1-FVAR(1) Sof(C42A)=Sof(C47A)=Sof(H47A)=Sof(C46A)=Sof(H46A)=Sof(C45A)=Sof(H45A)= Sof(C44A)=Sof(H44A)=Sof(C43A)=Sof(H43A)=FVAR(1) Sof(C48")=Sof(C53")=Sof(H53")=Sof(C52")=Sof(H52")=Sof(C51")=Sof(H51")= Sof(C50")=Sof(H50")=Sof(C49")=Sof(H49")=1-FVAR(2) Sof(C48A)=Sof(C53A)=Sof(H53A)=Sof(C52A)=Sof(H52A)=Sof(C51A)=Sof(H51A)= Sof(C50A)=Sof(H50A)=Sof(C49A)=Sof(H49A)=FVAR(2) Sof(H20C)=Sof(H20D)=Sof(C21")=Sof(C26")=Sof(H26")=Sof(C25")=Sof(H25")= Sof(C24")=Sof(H24")=Sof(C23")=Sof(H23")=Sof(C22")=Sof(H22")=1-FVAR(3) Sof(C21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24A)= Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(H20A)=Sof(H20B)=FVAR(3) 5.a Riding coordinates: N27A(H27A), N27(H27), B3A(H3A), B6A(H6A), B4A(H4A), B12A(H12A), B10A(H10A), B9A(H9A), B3(H3), B4(H4), B5(H5), B6(H6), B9(H9), B10(H10), B11(H11), B12(H12), B11A(H11A), B5A(H5A) 5.b Ternary CH refined with riding coordinates: C28A(H28A), C28(H28) 5.c Secondary CH2 refined with riding coordinates: C30A(H30A,H30B), C29A(H29A,H29B), C31A(H31A,H31B), C13(H13C,H13D), C20A(H20A, H20B), C20A(H20C,H20D), C13A(H13A,H13B), C20(H20E,H20F), C29(H29C,H29D), C30(H30C,H30D), C31(H31C,H31D) 5.d Aromatic/amide H refined with riding coordinates: C53A(H53A), C52A(H52A), C51A(H51A), C50A(H50A), C49A(H49A), C47A(H47A), C46A(H46A), C45A(H45A), C44A(H44A), C43A(H43A), C15A(H15A), C19A(H19A), C38A(H38A), C22A(H22A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C41A(H41A), C18A(H18A), C39A(H39A), C40A(H40A), C17A(H17A), C16A(H16A), C47"(H47"), C46"(H46"), C45"(H45"), C44"(H44"), C43"(H43"), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C26"(H26"), C25"(H25"), C24"(H24"), C23"(H23"), C22"(H22"), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C53"(H53"), C52"(H52"), C51"(H51"), C50"(H50"), C49"(H49") 5.e Fitted hexagon refined as free rotating group: C48A(C53A,C52A,C51A,C50A,C49A), C42A(C47A,C46A,C45A,C44A,C43A), C21A(C22A, C23A,C24A,C25A,C26A), C42"(C47",C46",C45",C44",C43"), C21"(C26",C25",C24",C23", C22"), C48"(C53",C52",C51",C50",C49") ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL a_a.res in P2(1)2(1)2(1) REM Old TITL a in P2(1)2(1)2(1) REM SHELXT solution in P2(1)2(1)2(1) REM R1 0.131, Rweak 0.036, Alpha 0.011, Orientation as input REM Flack x = 0.057 ( 0.005 ) from Parsons' quotients REM Formula found by SHELXT: C86 B15 N9 O7 P2 Rh2 CELL 0.71073 18.6491 21.7922 22.7209 90 90 90 ZERR 8 0.0003 0.0004 0.0004 0 0 0 LATT -1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,0.5-Y,-Z SFAC C H B N O P Rh UNIT 328 392 72 8 20 8 8 EADP C44" C44A EADP C46A C46" EADP C49" C49A EADP C52A C52" EADP C48A C48" EADP C45A C45" EADP C47" C47A EADP C53A C53" EADP C51" C51A EADP C50" C50A EADP C42A C42" EADP C43" C43A SADI P35A C48A P35A C48" SADI P35A C42" P35A C42A EADP C24" C24A EADP C23" C23A EADP C22" C22A EADP C25" C25A EADP C26" C26A SADI C21" C20A C21A C20A EADP C21A C21" ISOR 0.005 0.01 C42A C47A C46A C45A C44A C43A C42" C47" C46" C45" C44" C43" ISOR 0.005 0.01 C48A C53A C52A C51A C50A C49A C48" C53" C52" C51" C50" C49" ISOR 0.005 0.01 C23A C24A C25A C26A C26" C25" C24" C23" C22" C21A C22A C21" L.S. 10 PLAN 80 SIZE 0.03 0.03 0.1 TEMP -173.15 CONF BOND $H MORE -1 ABIN fmap 2 acta OMIT -4 56 OMIT -1 1 1 OMIT -1 2 1 OMIT -1 2 2 OMIT 0 1 3 OMIT 0 3 1 OMIT 1 0 2 OMIT 1 1 0 OMIT 1 2 1 OMIT 1 2 2 OMIT 2 0 0 OMIT 2 2 0 OMIT 4 0 0 REM REM REM WGHT 0.036300 3.682100 FVAR 0.26520 0.50498 0.46888 0.46600 RH2 7 0.801313 0.740806 0.788740 11.00000 0.01396 0.01507 = 0.02040 0.00035 0.00081 0.00091 RH2A 7 0.446527 0.671057 0.917102 11.00000 0.01610 0.02089 = 0.02218 0.00602 -0.00049 -0.00371 P35A 6 0.412871 0.662009 0.776853 11.00000 0.02696 0.02710 = 0.02860 0.00931 -0.01187 -0.01256 P35 6 0.902209 0.812168 0.691543 11.00000 0.02298 0.01892 = 0.02234 -0.00028 0.00569 0.00145 O33A 5 0.416795 0.711373 0.998637 11.00000 0.02241 0.02624 = 0.02568 0.00258 0.00515 -0.00247 O34A 5 0.444484 0.780597 1.066171 11.00000 0.03129 0.03138 = 0.02912 -0.00081 0.01086 -0.00216 O33 5 0.704176 0.743809 0.836029 11.00000 0.01650 0.02252 = 0.02534 -0.00019 0.00157 0.00057 O34 5 0.655906 0.754522 0.924787 11.00000 0.02566 0.04530 = 0.03161 -0.01035 0.01101 -0.01234 N27A 4 0.507184 0.756736 0.916349 11.00000 0.02554 0.02235 = 0.02252 0.00143 0.00549 -0.00442 AFIX 3 H27A 2 0.557472 0.750489 0.910477 11.00000 -1.20000 AFIX 0 N27 4 0.834654 0.787243 0.870085 11.00000 0.01302 0.01867 = 0.02150 -0.00026 -0.00004 -0.00015 AFIX 3 H27 2 0.875320 0.768441 0.881029 11.00000 -1.20000 AFIX 0 C30A 1 0.520202 0.864137 0.901368 11.00000 0.05034 0.02599 = 0.03513 0.00229 0.00115 -0.00459 AFIX 23 H30A 2 0.573156 0.867340 0.901368 11.00000 -1.20000 H30B 2 0.499526 0.901061 0.882493 11.00000 -1.20000 AFIX 66 PART 1 C48A 1 0.464076 0.723634 0.744992 31.00000 0.02742 0.02202 = 0.02516 0.00300 -0.00307 -0.00960 C53A 1 0.537278 0.716962 0.735418 31.00000 0.02695 0.02774 = 0.02372 0.00173 -0.00268 -0.00393 AFIX 43 H53A 2 0.561058 0.680581 0.747650 31.00000 -1.20000 AFIX 65 C52A 1 0.575685 0.763520 0.707945 31.00000 0.03262 0.03684 = 0.03655 0.00108 -0.00083 -0.00981 AFIX 43 H52A 2 0.625715 0.758960 0.701401 31.00000 -1.20000 AFIX 65 C51A 1 0.540890 0.816751 0.690047 31.00000 0.03520 0.04013 = 0.04391 0.01053 0.00770 -0.00721 AFIX 43 H51A 2 0.567140 0.848572 0.671271 31.00000 -1.20000 AFIX 65 C50A 1 0.467689 0.823424 0.699622 31.00000 0.04468 0.04845 = 0.04883 0.02087 -0.00424 -0.00593 AFIX 43 H50A 2 0.443908 0.859806 0.687389 31.00000 -1.20000 AFIX 65 C49A 1 0.429281 0.776866 0.727094 31.00000 0.03347 0.03500 = 0.04843 0.01890 -0.00915 -0.00445 AFIX 43 H49A 2 0.379251 0.781427 0.733638 31.00000 -1.20000 AFIX 66 C42A 1 0.361955 0.623578 0.723225 21.00000 0.02234 0.01799 = 0.02368 -0.00180 -0.00792 0.00216 C47A 1 0.387423 0.621559 0.665763 21.00000 0.03824 0.04784 = 0.03676 -0.00419 -0.00385 -0.00702 AFIX 43 H47A 2 0.429260 0.643897 0.655276 21.00000 -1.20000 AFIX 65 C46A 1 0.351677 0.586855 0.623646 21.00000 0.05860 0.07069 = 0.04000 -0.00922 -0.00692 -0.01345 AFIX 43 H46A 2 0.369083 0.585475 0.584373 21.00000 -1.20000 AFIX 65 C45A 1 0.290463 0.554171 0.638990 21.00000 0.05795 0.05203 = 0.04824 -0.00401 -0.02036 -0.01456 AFIX 43 H45A 2 0.266032 0.530453 0.610204 21.00000 -1.20000 AFIX 65 C44A 1 0.264994 0.556190 0.696452 21.00000 0.04367 0.03504 = 0.04077 0.00513 -0.01412 -0.01647 AFIX 43 H44A 2 0.223157 0.533852 0.706939 21.00000 -1.20000 AFIX 65 C43A 1 0.300739 0.590894 0.738570 21.00000 0.02975 0.02758 = 0.03349 0.00197 -0.00421 -0.00141 AFIX 43 H43A 2 0.283333 0.592274 0.777843 21.00000 -1.20000 AFIX 0 PART 0 C15A 1 0.707474 0.613434 1.002094 11.00000 0.02646 0.05505 = 0.02613 0.00092 -0.00069 -0.00495 AFIX 43 H15A 2 0.713104 0.643496 0.972168 11.00000 -1.20000 AFIX 0 C28A 1 0.505855 0.787222 0.975149 11.00000 0.01993 0.02306 = 0.02901 -0.00398 0.00662 -0.00302 AFIX 13 H28A 2 0.554593 0.783537 0.993156 11.00000 -1.20000 AFIX 0 C37A 1 0.360056 0.712516 0.877476 11.00000 0.02096 0.02574 = 0.03880 0.01341 -0.00544 -0.00226 C36A 1 0.345679 0.703092 0.817272 11.00000 0.02946 0.02606 = 0.03806 0.00771 -0.00852 -0.00549 C19A 1 0.632674 0.555510 1.067155 11.00000 0.03187 0.03992 = 0.02762 0.00521 0.00006 0.00127 AFIX 43 H19A 2 0.586590 0.545714 1.082294 11.00000 -1.20000 AFIX 0 C38A 1 0.309168 0.746220 0.908465 11.00000 0.02773 0.04225 = 0.04189 0.00854 -0.00438 -0.00038 AFIX 43 H38A 2 0.317149 0.754283 0.949030 11.00000 -1.20000 AFIX 0 C32A 1 0.451613 0.757890 1.016780 11.00000 0.01960 0.02535 = 0.02951 0.00637 0.00303 0.00072 C14A 1 0.639250 0.599360 1.022924 11.00000 0.02408 0.02780 = 0.01883 -0.00065 -0.00262 0.00367 PART 1 AFIX 66 C21A 1 0.586934 0.497988 0.766269 41.00000 0.03673 0.02651 = 0.03182 -0.00358 0.00098 -0.00684 C22A 1 0.542742 0.449270 0.750663 41.00000 0.06836 0.05404 = 0.05486 -0.01869 -0.00642 -0.00510 AFIX 43 H22A 2 0.492387 0.455166 0.747842 41.00000 -1.20000 AFIX 65 C23A 1 0.572228 0.391925 0.739183 41.00000 0.09078 0.06127 = 0.07231 -0.02682 0.00246 -0.00278 AFIX 43 H23A 2 0.542025 0.358628 0.728517 41.00000 -1.20000 AFIX 65 C24A 1 0.645906 0.383297 0.743310 41.00000 0.08346 0.05074 = 0.08405 -0.01389 0.01759 -0.00185 AFIX 43 H24A 2 0.666058 0.344105 0.735465 41.00000 -1.20000 AFIX 65 C25A 1 0.690098 0.432015 0.758917 41.00000 0.05935 0.06518 = 0.08058 -0.00910 0.00931 0.00814 AFIX 43 H25A 2 0.740454 0.426119 0.761737 41.00000 -1.20000 AFIX 65 C26A 1 0.660613 0.489360 0.770396 41.00000 0.04450 0.05162 = 0.05057 -0.01210 0.00382 0.00725 AFIX 43 H26A 2 0.690817 0.522657 0.781062 41.00000 -1.20000 AFIX 0 PART 0 C41A 1 0.283152 0.724899 0.790151 11.00000 0.04093 0.04281 = 0.05156 0.00862 -0.02291 0.00384 AFIX 43 H41A 2 0.274815 0.717192 0.749571 11.00000 -1.20000 AFIX 0 C29A 1 0.491004 0.855037 0.963146 11.00000 0.05015 0.02212 = 0.03389 -0.00090 0.01464 0.00026 AFIX 23 H29A 2 0.438992 0.863962 0.964802 11.00000 -1.20000 H29B 2 0.516293 0.881553 0.991798 11.00000 -1.20000 AFIX 0 C1 1 0.837457 0.642121 0.806508 11.00000 0.01940 0.01699 = 0.02659 0.00049 0.00003 0.00058 C8A 1 0.523487 0.564971 0.837530 11.00000 0.03395 0.02306 = 0.02287 -0.00064 -0.00661 -0.00497 C18A 1 0.693001 0.525880 1.089411 11.00000 0.05614 0.04466 = 0.04634 0.00412 -0.01559 0.01208 AFIX 43 H18A 2 0.687870 0.495725 1.119311 11.00000 -1.20000 AFIX 0 C39A 1 0.247399 0.768408 0.882376 11.00000 0.03645 0.05147 = 0.06465 0.00605 -0.00529 0.01571 AFIX 43 H39A 2 0.213850 0.791170 0.905033 11.00000 -1.20000 AFIX 0 C40A 1 0.234161 0.757372 0.822484 11.00000 0.04470 0.04684 = 0.07896 0.00897 -0.03273 0.00710 AFIX 43 H40A 2 0.191586 0.772301 0.804540 11.00000 -1.20000 AFIX 0 C17A 1 0.759843 0.540155 1.068236 11.00000 0.03558 0.07803 = 0.04953 -0.01001 -0.01569 0.03351 AFIX 43 H17A 2 0.800991 0.519974 1.083497 11.00000 -1.20000 AFIX 0 C16A 1 0.767200 0.583940 1.024671 11.00000 0.02524 0.09059 = 0.04068 -0.01394 -0.00561 0.00679 AFIX 43 H16A 2 0.813525 0.593868 1.010118 11.00000 -1.20000 AFIX 0 C31A 1 0.495056 0.805647 0.871327 11.00000 0.06415 0.02348 = 0.03398 0.00985 -0.00206 -0.00870 AFIX 23 H31A 2 0.443683 0.808416 0.860675 11.00000 -1.20000 H31B 2 0.523358 0.797496 0.835302 11.00000 -1.20000 AFIX 66 PART 2 C42" 1 0.376231 0.610775 0.718254 -21.00000 0.02234 0.01799 = 0.02368 -0.00180 -0.00792 0.00216 C47" 1 0.411083 0.601398 0.664930 -21.00000 0.03824 0.04784 = 0.03676 -0.00419 -0.00385 -0.00702 AFIX 43 H47" 2 0.455087 0.621756 0.657029 -21.00000 -1.20000 AFIX 65 C46" 1 0.381551 0.562234 0.623168 -21.00000 0.05860 0.07069 = 0.04000 -0.00922 -0.00692 -0.01345 AFIX 43 H46" 2 0.405371 0.555826 0.586724 -21.00000 -1.20000 AFIX 65 C45" 1 0.317166 0.532447 0.634730 -21.00000 0.05795 0.05203 = 0.04824 -0.00401 -0.02036 -0.01456 AFIX 43 H45" 2 0.296982 0.505680 0.606187 -21.00000 -1.20000 AFIX 65 C44" 1 0.282313 0.541823 0.688053 -21.00000 0.04367 0.03504 = 0.04077 0.00513 -0.01412 -0.01647 AFIX 43 H44" 2 0.238309 0.521465 0.695954 -21.00000 -1.20000 AFIX 65 C43" 1 0.311845 0.580986 0.729816 -21.00000 0.02975 0.02758 = 0.03349 0.00197 -0.00421 -0.00141 AFIX 43 H43" 2 0.288024 0.587395 0.766260 -21.00000 -1.20000 AFIX 0 PART 0 C8 1 0.930608 0.668976 0.719241 11.00000 0.01917 0.01994 = 0.02268 -0.00116 0.00160 0.00183 C13 1 0.824962 0.622496 0.870766 11.00000 0.02964 0.01971 = 0.03656 0.00419 0.00417 0.00216 AFIX 23 H13C 2 0.840441 0.656629 0.896561 11.00000 -1.20000 H13D 2 0.772728 0.617139 0.876596 11.00000 -1.20000 AFIX 0 C14 1 0.862233 0.564195 0.891691 11.00000 0.04660 0.02167 = 0.02414 0.00454 0.00822 0.00518 C15 1 0.933903 0.565465 0.908579 11.00000 0.04600 0.03140 = 0.02706 0.00128 -0.00056 0.00885 AFIX 43 H15 2 0.960307 0.602578 0.905194 11.00000 -1.20000 AFIX 0 C16 1 0.967387 0.513336 0.930289 11.00000 0.06934 0.04110 = 0.03424 -0.00050 -0.00273 0.02155 AFIX 43 H16 2 1.016601 0.514612 0.941013 11.00000 -1.20000 AFIX 0 C20A 1 0.562914 0.559358 0.778563 11.00000 0.04943 0.03186 = 0.02564 -0.00646 -0.00081 -0.00526 PART 1 AFIX 23 H20A 2 0.530499 0.572886 0.746589 41.00000 -1.20000 H20B 2 0.604876 0.587182 0.778841 41.00000 -1.20000 AFIX 23 PART 2 H20C 2 0.593718 0.596175 0.775063 -41.00000 -1.20000 H20D 2 0.525963 0.562861 0.747460 -41.00000 -1.20000 AFIX 0 PART 0 C1A 1 0.531320 0.604417 0.949949 11.00000 0.02050 0.02346 = 0.01993 0.00215 -0.00183 -0.00200 C17 1 0.929710 0.460739 0.936119 11.00000 0.09626 0.03258 = 0.03260 -0.00252 -0.00743 0.02171 AFIX 43 H17 2 0.952634 0.425435 0.951855 11.00000 -1.20000 AFIX 0 C18 1 0.858743 0.457272 0.919712 11.00000 0.09218 0.02215 = 0.03887 0.00806 0.00309 0.00305 AFIX 43 H18 2 0.833045 0.419843 0.923529 11.00000 -1.20000 AFIX 0 C13A 1 0.575079 0.633960 0.999921 11.00000 0.02614 0.02843 = 0.02191 -0.00531 -0.00467 0.00393 AFIX 23 H13A 2 0.591859 0.674558 0.986043 11.00000 -1.20000 H13B 2 0.542211 0.641345 1.033395 11.00000 -1.20000 AFIX 0 C19 1 0.824922 0.509838 0.897268 11.00000 0.05761 0.02493 = 0.04503 0.00463 0.00657 -0.00206 AFIX 43 H19 2 0.775972 0.507973 0.885832 11.00000 -1.20000 AFIX 0 C20 1 1.010595 0.676931 0.704222 11.00000 0.02039 0.02439 = 0.02752 -0.00712 0.00054 0.00039 AFIX 23 H20E 2 1.017278 0.717149 0.684716 11.00000 -1.20000 H20F 2 1.038430 0.677565 0.741319 11.00000 -1.20000 AFIX 0 C21 1 1.040544 0.627445 0.664846 11.00000 0.01603 0.02999 = 0.04486 -0.01398 0.00151 0.00545 C22 1 1.039742 0.634824 0.604071 11.00000 0.02890 0.04593 = 0.04420 -0.01497 0.00797 0.00253 AFIX 43 H22 2 1.024221 0.672737 0.587836 11.00000 -1.20000 AFIX 0 C23 1 1.061052 0.588160 0.566782 11.00000 0.03709 0.06659 = 0.05420 -0.03314 0.00365 -0.00073 AFIX 43 H23 2 1.059255 0.593706 0.525336 11.00000 -1.20000 AFIX 0 C24 1 1.084787 0.533845 0.590054 11.00000 0.03629 0.06230 = 0.07970 -0.04596 -0.01678 0.01776 AFIX 43 H24 2 1.099825 0.501777 0.564563 11.00000 -1.20000 AFIX 0 C25 1 1.087089 0.525127 0.651491 11.00000 0.03798 0.04729 = 0.07761 -0.03020 -0.01986 0.02560 AFIX 43 H25 2 1.102914 0.487222 0.667548 11.00000 -1.20000 AFIX 0 C26 1 1.065689 0.573195 0.688588 11.00000 0.03141 0.03732 = 0.05507 -0.01609 -0.00549 0.01185 AFIX 43 H26 2 1.068488 0.568444 0.730087 11.00000 -1.20000 AFIX 0 C28 1 0.777918 0.779972 0.915868 11.00000 0.01491 0.01865 = 0.02000 0.00080 0.00136 -0.00073 AFIX 13 H28 2 0.794636 0.749093 0.945392 11.00000 -1.20000 AFIX 0 C29 1 0.770235 0.842529 0.946837 11.00000 0.02071 0.02265 = 0.02464 -0.00459 -0.00138 -0.00008 AFIX 23 H29C 2 0.719971 0.850152 0.958797 11.00000 -1.20000 H29D 2 0.801532 0.845028 0.981950 11.00000 -1.20000 AFIX 0 C30 1 0.794044 0.887577 0.899502 11.00000 0.02445 0.01692 = 0.03385 -0.00083 -0.00428 0.00127 AFIX 23 H30C 2 0.810378 0.926764 0.917000 11.00000 -1.20000 H30D 2 0.754857 0.895981 0.871235 11.00000 -1.20000 AFIX 0 C31 1 0.855943 0.853605 0.869932 11.00000 0.02046 0.01932 = 0.02791 0.00114 0.00156 -0.00515 AFIX 23 H31C 2 0.862944 0.868473 0.829163 11.00000 -1.20000 H31D 2 0.901037 0.859682 0.892173 11.00000 -1.20000 AFIX 0 C32 1 0.707141 0.758434 0.890545 11.00000 0.01799 0.01504 = 0.02908 -0.00067 0.00290 -0.00114 PART 2 AFIX 66 C21" 1 0.611449 0.502402 0.761536 -41.00000 0.03673 0.02651 = 0.03182 -0.00358 0.00098 -0.00684 C26" 1 0.672873 0.486327 0.792571 -41.00000 0.04450 0.05162 = 0.05057 -0.01210 0.00382 0.00725 AFIX 43 H26" 2 0.686937 0.509483 0.826062 -41.00000 -1.20000 AFIX 65 C25" 1 0.713719 0.436371 0.774602 -41.00000 0.05935 0.06518 = 0.08058 -0.00910 0.00931 0.00814 AFIX 43 H25" 2 0.755699 0.425385 0.795813 -41.00000 -1.20000 AFIX 65 C24" 1 0.693141 0.402489 0.725599 -41.00000 0.08346 0.05074 = 0.08405 -0.01389 0.01759 -0.00185 AFIX 43 H24" 2 0.721057 0.368347 0.713318 -41.00000 -1.20000 AFIX 65 C23" 1 0.631717 0.418563 0.694564 -41.00000 0.09078 0.06127 = 0.07231 -0.02682 0.00246 -0.00278 AFIX 43 H23" 2 0.617654 0.395407 0.661073 -41.00000 -1.20000 AFIX 65 C22" 1 0.590871 0.468519 0.712532 -41.00000 0.06836 0.05404 = 0.05486 -0.01869 -0.00642 -0.00510 AFIX 43 H22" 2 0.548891 0.479505 0.691321 -41.00000 -1.20000 AFIX 0 PART 0 C36 1 0.821722 0.852875 0.710054 11.00000 0.02429 0.02087 = 0.02148 0.00054 0.00401 0.00575 C37 1 0.776651 0.824504 0.751305 11.00000 0.02264 0.01789 = 0.02172 0.00100 -0.00106 0.00367 C38 1 0.711815 0.854881 0.763537 11.00000 0.02354 0.02644 = 0.02218 0.00223 0.00219 0.00554 AFIX 43 H38 2 0.679088 0.837331 0.790802 11.00000 -1.20000 AFIX 0 C39 1 0.694770 0.910329 0.736312 11.00000 0.03389 0.03318 = 0.02895 0.00342 0.00039 0.01574 AFIX 43 H39 2 0.650684 0.929926 0.745559 11.00000 -1.20000 AFIX 0 C40 1 0.740729 0.937513 0.696039 11.00000 0.05019 0.02748 = 0.03040 0.00773 0.00033 0.01856 AFIX 43 H40 2 0.728058 0.975049 0.677494 11.00000 -1.20000 AFIX 0 C41 1 0.805599 0.909089 0.683169 11.00000 0.04200 0.02436 = 0.02380 0.00763 0.00953 0.00634 AFIX 43 H41 2 0.838492 0.927486 0.656561 11.00000 -1.20000 AFIX 0 C42 1 0.914946 0.813250 0.612824 11.00000 0.04697 0.02250 = 0.02497 -0.00180 0.01253 -0.00201 C43 1 0.856022 0.809777 0.575665 11.00000 0.05695 0.04156 = 0.02679 0.00895 0.00270 0.00330 AFIX 43 H43 2 0.808871 0.812091 0.591333 11.00000 -1.20000 AFIX 0 C44 1 0.866285 0.802891 0.515370 11.00000 0.08051 0.05596 = 0.02585 0.00094 -0.00032 0.00570 AFIX 43 H44 2 0.825876 0.801207 0.489963 11.00000 -1.20000 AFIX 0 C45 1 0.933857 0.798510 0.492166 11.00000 0.11489 0.04662 = 0.03331 0.00216 0.02293 -0.00775 AFIX 43 H45 2 0.940194 0.793495 0.450959 11.00000 -1.20000 AFIX 0 C46 1 0.992168 0.801381 0.528533 11.00000 0.07619 0.03872 = 0.05580 -0.00386 0.04481 -0.00618 AFIX 43 H46 2 1.038924 0.797866 0.512282 11.00000 -1.20000 AFIX 0 C47 1 0.984220 0.809346 0.588813 11.00000 0.05680 0.02840 = 0.04758 -0.00556 0.03030 -0.00921 AFIX 43 H47 2 1.025166 0.812126 0.613544 11.00000 -1.20000 AFIX 0 C48 1 0.978065 0.851496 0.724583 11.00000 0.02440 0.01949 = 0.03977 -0.00476 0.00807 0.00110 C49 1 1.001304 0.906485 0.698556 11.00000 0.04457 0.02486 = 0.04244 -0.00086 0.00443 -0.00813 AFIX 43 H49 2 0.979602 0.920833 0.663320 11.00000 -1.20000 AFIX 0 C50 1 1.055907 0.939489 0.724585 11.00000 0.04718 0.02808 = 0.05145 -0.00163 0.00775 -0.01766 AFIX 43 H50 2 1.072062 0.976675 0.707255 11.00000 -1.20000 AFIX 0 C51 1 1.086881 0.918451 0.775645 11.00000 0.03177 0.03509 = 0.05103 -0.01275 0.00821 -0.01154 AFIX 43 H51 2 1.123920 0.941723 0.793695 11.00000 -1.20000 AFIX 0 C52 1 1.064986 0.863914 0.801192 11.00000 0.02567 0.03068 = 0.04711 -0.00250 -0.00232 0.00100 AFIX 43 H52 2 1.087458 0.849472 0.836066 11.00000 -1.20000 AFIX 0 C53 1 1.010316 0.830731 0.775622 11.00000 0.01988 0.02467 = 0.04629 -0.00296 0.00161 0.00077 AFIX 43 H53 2 0.994741 0.793457 0.793135 11.00000 -1.20000 AFIX 66 PART 2 C48" 1 0.473647 0.710842 0.733987 -31.00000 0.02742 0.02202 = 0.02516 0.00300 -0.00307 -0.00960 C53" 1 0.546346 0.715121 0.746840 -31.00000 0.02695 0.02774 = 0.02372 0.00173 -0.00268 -0.00393 AFIX 43 H53" 2 0.566504 0.690454 0.777084 -31.00000 -1.20000 AFIX 65 C52" 1 0.589549 0.755490 0.715441 -31.00000 0.03262 0.03684 = 0.03655 0.00108 -0.00083 -0.00981 AFIX 43 H52" 2 0.639236 0.758415 0.724226 -31.00000 -1.20000 AFIX 65 C51" 1 0.560055 0.791582 0.671188 -31.00000 0.03520 0.04013 = 0.04391 0.01053 0.00770 -0.00721 AFIX 43 H51" 2 0.589583 0.819172 0.649729 -31.00000 -1.20000 AFIX 65 C50" 1 0.487356 0.787303 0.658334 -31.00000 0.04468 0.04845 = 0.04883 0.02087 -0.00424 -0.00593 AFIX 43 H50" 2 0.467198 0.811970 0.628090 -31.00000 -1.20000 AFIX 65 C49" 1 0.444151 0.746934 0.689733 -31.00000 0.03347 0.03500 = 0.04843 0.01890 -0.00915 -0.00445 AFIX 43 H49" 2 0.394465 0.744009 0.680948 -31.00000 -1.20000 AFIX 0 PART 0 B7A 3 0.453849 0.615511 0.840784 11.00000 0.02622 0.02164 = 0.02071 0.00452 -0.00771 -0.00850 B3A 3 0.537924 0.630665 0.878669 11.00000 0.02006 0.02082 = 0.01930 -0.00033 -0.00165 -0.00274 AFIX 3 H3A 2 0.574974 0.659236 0.863590 11.00000 -1.20000 AFIX 0 B6A 3 0.442184 0.583581 0.961690 11.00000 0.01981 0.02741 = 0.02938 0.01348 -0.00235 -0.00318 AFIX 3 H6A 2 0.419915 0.584871 0.999940 11.00000 -1.20000 AFIX 0 B4A 3 0.572376 0.557452 0.901205 11.00000 0.02711 0.02351 = 0.02601 -0.00299 -0.00663 0.00007 AFIX 3 H4A 2 0.630506 0.548141 0.903625 11.00000 -1.20000 AFIX 0 B12A 3 0.438127 0.536455 0.844589 11.00000 0.03995 0.02327 = 0.03716 0.00748 -0.01328 -0.01398 AFIX 3 H12A 2 0.411176 0.513125 0.811185 11.00000 -1.20000 AFIX 0 B10A 3 0.428651 0.515064 0.920454 11.00000 0.03864 0.02287 = 0.04022 0.01134 -0.00898 -0.00977 AFIX 3 H10A 2 0.402502 0.479776 0.922944 11.00000 -1.20000 AFIX 0 B9A 3 0.509613 0.500524 0.881034 11.00000 0.04504 0.01946 = 0.02847 0.00452 -0.01073 -0.00272 AFIX 3 H9A 2 0.533623 0.457564 0.861064 11.00000 -1.20000 AFIX 0 B3 3 0.900722 0.695185 0.787991 11.00000 0.01587 0.01652 = 0.02463 -0.00068 0.00224 0.00227 AFIX 3 H3 2 0.942702 0.711295 0.816231 11.00000 -1.20000 AFIX 0 B4 3 0.911397 0.614780 0.770990 11.00000 0.02254 0.01830 = 0.02977 -0.00167 -0.00078 0.00673 AFIX 3 H4 2 0.951578 0.591970 0.794900 11.00000 -1.20000 AFIX 0 B5 3 0.825235 0.586922 0.754186 11.00000 0.02492 0.02039 = 0.03385 -0.00325 0.00114 0.00292 AFIX 3 H5 2 0.805715 0.545722 0.769286 11.00000 -1.20000 AFIX 0 B6 3 0.765610 0.651721 0.758853 11.00000 0.02006 0.01638 = 0.03178 -0.00228 0.00078 -0.00084 AFIX 3 H6 2 0.715010 0.640981 0.770270 11.00000 -1.20000 AFIX 0 B7 3 0.875632 0.731617 0.719079 11.00000 0.02233 0.01744 = 0.02345 -0.00199 0.00058 0.00108 B9 3 0.886215 0.601992 0.697174 11.00000 0.02289 0.01874 = 0.03332 -0.00753 -0.00218 0.00436 AFIX 3 H9 2 0.906585 0.568453 0.668464 11.00000 -1.20000 AFIX 0 B10 3 0.795850 0.623715 0.689270 11.00000 0.02269 0.02287 = 0.03245 -0.00408 -0.00261 -0.00082 AFIX 3 H10 2 0.768750 0.602175 0.656741 11.00000 -1.20000 AFIX 0 B11 3 0.787999 0.704968 0.699812 11.00000 0.02027 0.01997 = 0.02667 -0.00474 -0.00110 0.00199 AFIX 3 H11 2 0.749959 0.729608 0.676911 11.00000 -1.20000 AFIX 0 B12 3 0.865725 0.673402 0.665001 11.00000 0.02368 0.02317 = 0.02607 -0.00646 0.00102 0.00494 AFIX 3 H12 2 0.882835 0.678302 0.622660 11.00000 -1.20000 AFIX 0 B11A 3 0.391007 0.585384 0.893673 11.00000 0.02477 0.02422 = 0.04070 0.01775 -0.00763 -0.01015 AFIX 3 H11A 2 0.328437 0.585064 0.893993 11.00000 -1.20000 AFIX 0 B5A 3 0.512724 0.528276 0.954234 11.00000 0.03300 0.02317 = 0.02693 0.00658 -0.00641 -0.00456 AFIX 3 H5A 2 0.533944 0.499957 0.987975 11.00000 -1.20000 AFIX 0 HKLF 4 REM a_a.res in P2(1)2(1)2(1) REM R1 = 0.0278 for 21099 Fo > 4sig(Fo) and 0.0305 for all 22265 data REM 940 parameters refined using 219 restraints END WGHT 0.0362 3.6709 REM Highest difference peak 0.547, deepest hole -0.334, 1-sigma level 0.055 Q1 1 0.6231 0.3896 0.7223 11.00000 0.05 0.55 Q2 1 0.4924 0.4901 0.7146 11.00000 0.05 0.42 Q3 1 0.4283 0.8545 0.9110 11.00000 0.05 0.38 Q4 1 0.6766 0.4387 0.7246 11.00000 0.05 0.37 Q5 1 0.5476 0.5391 0.7192 11.00000 0.05 0.36 Q6 1 0.7278 0.3894 0.7696 11.00000 0.05 0.35 Q7 1 0.4707 0.4794 0.6548 11.00000 0.05 0.34 Q8 1 0.5727 0.4449 0.7416 11.00000 0.05 0.34 Q9 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0.8939 11.00000 0.05 0.20 Q53 1 0.9720 0.6636 0.7105 11.00000 0.05 0.20 Q54 1 1.0741 0.8986 0.7931 11.00000 0.05 0.20 Q55 1 1.0455 0.7433 0.6067 11.00000 0.05 0.20 Q56 1 1.0773 0.8953 0.7418 11.00000 0.05 0.20 Q57 1 1.0504 0.9283 0.7623 11.00000 0.05 0.20 Q58 1 0.6109 0.9781 0.8023 11.00000 0.05 0.19 Q59 1 0.4351 0.7671 0.7013 11.00000 0.05 0.19 Q60 1 1.0257 0.7953 0.6139 11.00000 0.05 0.19 Q61 1 0.2634 0.7307 0.8063 11.00000 0.05 0.19 Q62 1 0.3517 0.5559 0.6324 11.00000 0.05 0.19 Q63 1 0.9012 0.4510 0.9156 11.00000 0.05 0.19 Q64 1 0.3667 0.6577 0.8037 11.00000 0.05 0.19 Q65 1 0.6747 0.6157 1.0191 11.00000 0.05 0.19 Q66 1 0.9226 0.8739 0.8963 11.00000 0.05 0.19 Q67 1 0.9181 0.8510 0.7700 11.00000 0.05 0.19 Q68 1 0.4614 0.7426 0.6681 11.00000 0.05 0.19 Q69 1 0.4464 0.7245 0.8983 11.00000 0.05 0.19 Q70 1 1.0607 0.5599 0.5850 11.00000 0.05 0.19 Q71 1 0.3517 0.7185 0.7154 11.00000 0.05 0.19 Q72 1 0.3641 0.7115 1.0298 11.00000 0.05 0.19 Q73 1 0.4572 0.8106 0.8465 11.00000 0.05 0.18 Q74 1 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_olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rh2 Rh 0.80131(2) 0.74081(2) 0.78874(2) 0.01648(5) Uani 1 1 d . . . . . Rh2A Rh 0.44653(2) 0.67106(2) 0.91710(2) 0.01973(5) Uani 1 1 d . . . . . P35A P 0.41287(4) 0.66201(4) 0.77685(4) 0.02755(18) Uani 1 1 d D . . . . P35 P 0.90221(4) 0.81217(3) 0.69154(3) 0.02141(15) Uani 1 1 d . . . . . O33A O 0.41680(12) 0.71137(10) 0.99864(9) 0.0248(4) Uani 1 1 d . . . . . O34A O 0.44448(13) 0.78060(10) 1.06617(10) 0.0306(5) Uani 1 1 d . . . . . O33 O 0.70418(11) 0.74381(9) 0.83603(9) 0.0215(4) Uani 1 1 d . . . . . O34 O 0.65591(12) 0.75452(12) 0.92479(10) 0.0342(5) Uani 1 1 d . . . . . N27A N 0.50718(13) 0.75674(11) 0.91635(11) 0.0235(5) Uani 1 1 d . . . . . H27A H 0.5575 0.7505 0.9105 0.028 Uiso 1 1 d R U . . . N27 N 0.83465(13) 0.78724(11) 0.87009(11) 0.0177(5) Uani 1 1 d . . . . . H27 H 0.8753 0.7684 0.8810 0.021 Uiso 1 1 d R U . . . C30A C 0.5202(2) 0.86414(16) 0.90137(16) 0.0372(8) Uani 1 1 d . . . . . H30A H 0.5732 0.8673 0.9014 0.045 Uiso 1 1 calc R U . . . H30B H 0.4995 0.9011 0.8825 0.045 Uiso 1 1 calc R U . . . C48A C 0.4641(3) 0.7236(2) 0.7450(3) 0.0249(14) Uani 0.469(4) 1 d DG U P A 1 C53A C 0.5373(4) 0.7170(3) 0.7354(4) 0.0261(11) Uani 0.469(4) 1 d G U P A 1 H53A H 0.5611 0.6806 0.7477 0.031 Uiso 0.469(4) 1 calc R U P A 1 C52A C 0.5757(2) 0.7635(3) 0.7079(4) 0.0353(11) Uani 0.469(4) 1 d G U P A 1 H52A H 0.6257 0.7590 0.7014 0.042 Uiso 0.469(4) 1 calc R U P A 1 C51A C 0.5409(3) 0.8168(3) 0.6900(3) 0.0397(13) Uani 0.469(4) 1 d G U P A 1 H51A H 0.5671 0.8486 0.6713 0.048 Uiso 0.469(4) 1 calc R U P A 1 C50A C 0.4677(3) 0.8234(2) 0.6996(3) 0.0473(14) Uani 0.469(4) 1 d G U P A 1 H50A H 0.4439 0.8598 0.6874 0.057 Uiso 0.469(4) 1 calc R U P A 1 C49A C 0.4293(2) 0.7769(3) 0.7271(3) 0.0390(12) Uani 0.469(4) 1 d G U P A 1 H49A H 0.3793 0.7814 0.7336 0.047 Uiso 0.469(4) 1 calc R U P A 1 C42A C 0.3620(4) 0.6236(3) 0.7232(3) 0.0213(13) Uani 0.505(8) 1 d DG U P A 1 C47A C 0.3874(3) 0.6216(3) 0.6658(3) 0.0409(16) Uani 0.505(8) 1 d G U P A 1 H47A H 0.4293 0.6439 0.6553 0.049 Uiso 0.505(8) 1 calc R U P A 1 C46A C 0.3517(4) 0.5869(4) 0.6236(2) 0.0564(19) Uani 0.505(8) 1 d G U P A 1 H46A H 0.3691 0.5855 0.5844 0.068 Uiso 0.505(8) 1 calc R U P A 1 C45A C 0.2905(4) 0.5542(3) 0.6390(3) 0.053(2) Uani 0.505(8) 1 d G U P A 1 H45A H 0.2660 0.5305 0.6102 0.063 Uiso 0.505(8) 1 calc R U P A 1 C44A C 0.2650(4) 0.5562(3) 0.6965(3) 0.0398(18) Uani 0.505(8) 1 d G U P A 1 H44A H 0.2232 0.5339 0.7069 0.048 Uiso 0.505(8) 1 calc R U P A 1 C43A C 0.3007(4) 0.5909(4) 0.7386(3) 0.0303(12) Uani 0.505(8) 1 d G U P A 1 H43A H 0.2833 0.5923 0.7778 0.036 Uiso 0.505(8) 1 calc R U P A 1 C15A C 0.70747(19) 0.61343(18) 1.00209(15) 0.0359(8) Uani 1 1 d . . . . . H15A H 0.7131 0.6435 0.9722 0.043 Uiso 1 1 calc R U . . . C28A C 0.50585(17) 0.78722(14) 0.97515(14) 0.0240(6) Uani 1 1 d . . . . . H28A H 0.5546 0.7835 0.9932 0.029 Uiso 1 1 calc R U . . . C37A C 0.36006(17) 0.71252(15) 0.87748(15) 0.0285(7) Uani 1 1 d . . . . . C36A C 0.34568(19) 0.70309(15) 0.81727(16) 0.0312(7) Uani 1 1 d . . . . . C19A C 0.6327(2) 0.55551(17) 1.06716(15) 0.0331(7) Uani 1 1 d . . . . . H19A H 0.5866 0.5457 1.0823 0.040 Uiso 1 1 calc R U . . . C38A C 0.30917(18) 0.74622(17) 0.90846(17) 0.0373(8) Uani 1 1 d . . . . . H38A H 0.3171 0.7543 0.9490 0.045 Uiso 1 1 calc R U . . . C32A C 0.45161(16) 0.75789(14) 1.01678(13) 0.0248(6) Uani 1 1 d . . . . . C14A C 0.63925(17) 0.59936(15) 1.02292(13) 0.0236(6) Uani 1 1 d . . . . . C21A C 0.5869(4) 0.4980(2) 0.7663(3) 0.0317(14) Uani 0.466(4) 1 d DG U P B 1 C22A C 0.5427(3) 0.4493(3) 0.7507(3) 0.0591(17) Uani 0.466(4) 1 d G U P B 1 H22A H 0.4924 0.4552 0.7478 0.071 Uiso 0.466(4) 1 calc R U P B 1 C23A C 0.5722(4) 0.3919(3) 0.7392(4) 0.075(2) Uani 0.466(4) 1 d G U P B 1 H23A H 0.5420 0.3586 0.7285 0.090 Uiso 0.466(4) 1 calc R U P B 1 C24A C 0.6459(4) 0.3833(3) 0.7433(4) 0.073(2) Uani 0.466(4) 1 d G U P B 1 H24A H 0.6661 0.3441 0.7355 0.087 Uiso 0.466(4) 1 calc R U P B 1 C25A C 0.6901(3) 0.4320(4) 0.7589(4) 0.068(2) Uani 0.466(4) 1 d G U P B 1 H25A H 0.7405 0.4261 0.7617 0.082 Uiso 0.466(4) 1 calc R U P B 1 C26A C 0.6606(3) 0.4894(3) 0.7704(4) 0.0489(18) Uani 0.466(4) 1 d G U P B 1 H26A H 0.6908 0.5227 0.7811 0.059 Uiso 0.466(4) 1 calc R U P B 1 C41A C 0.2832(2) 0.72490(18) 0.7902(2) 0.0451(10) Uani 1 1 d . . . . . H41A H 0.2748 0.7172 0.7496 0.054 Uiso 1 1 calc R U . . . C29A C 0.4910(2) 0.85504(15) 0.96315(16) 0.0354(8) Uani 1 1 d . . . . . H29A H 0.4390 0.8640 0.9648 0.042 Uiso 1 1 calc R U . . . H29B H 0.5163 0.8816 0.9918 0.042 Uiso 1 1 calc R U . . . C1 C 0.83746(16) 0.64212(13) 0.80651(13) 0.0210(6) Uani 1 1 d . . . . . C8A C 0.52349(18) 0.56497(15) 0.83753(14) 0.0266(6) Uani 1 1 d . . . . . C18A C 0.6930(3) 0.52588(19) 1.08941(19) 0.0490(10) Uani 1 1 d . . . . . H18A H 0.6879 0.4957 1.1193 0.059 Uiso 1 1 calc R U . . . C39A C 0.2474(2) 0.7684(2) 0.8824(2) 0.0509(11) Uani 1 1 d . . . . . H39A H 0.2139 0.7912 0.9050 0.061 Uiso 1 1 calc R U . . . C40A C 0.2342(2) 0.7574(2) 0.8225(2) 0.0568(12) Uani 1 1 d . . . . . H40A H 0.1916 0.7723 0.8045 0.068 Uiso 1 1 calc R U . . . C17A C 0.7598(2) 0.5402(2) 1.0682(2) 0.0544(12) Uani 1 1 d . . . . . H17A H 0.8010 0.5200 1.0835 0.065 Uiso 1 1 calc R U . . . C16A C 0.7672(2) 0.5839(2) 1.02467(19) 0.0522(12) Uani 1 1 d . . . . . H16A H 0.8135 0.5939 1.0101 0.063 Uiso 1 1 calc R U . . . C31A C 0.4951(3) 0.80565(16) 0.87133(17) 0.0405(9) Uani 1 1 d . . . . . H31A H 0.4437 0.8084 0.8607 0.049 Uiso 1 1 calc R U . . . H31B H 0.5234 0.7975 0.8353 0.049 Uiso 1 1 calc R U . . . C42" C 0.3762(4) 0.6108(3) 0.7183(3) 0.0213(13) Uani 0.495(8) 1 d DG U P A 2 C47" C 0.4111(3) 0.6014(3) 0.6649(3) 0.0409(16) Uani 0.495(8) 1 d G U P A 2 H47" H 0.4551 0.6218 0.6570 0.049 Uiso 0.495(8) 1 calc R U P A 2 C46" C 0.3816(4) 0.5622(4) 0.6232(2) 0.0564(19) Uani 0.495(8) 1 d G U P A 2 H46" H 0.4054 0.5558 0.5867 0.068 Uiso 0.495(8) 1 calc R U P A 2 C45" C 0.3172(4) 0.5324(3) 0.6347(3) 0.053(2) Uani 0.495(8) 1 d G U P A 2 H45" H 0.2970 0.5057 0.6062 0.063 Uiso 0.495(8) 1 calc R U P A 2 C44" C 0.2823(4) 0.5418(3) 0.6881(3) 0.0398(18) Uani 0.495(8) 1 d G U P A 2 H44" H 0.2383 0.5215 0.6960 0.048 Uiso 0.495(8) 1 calc R U P A 2 C43" C 0.3118(4) 0.5810(4) 0.7298(3) 0.0303(12) Uani 0.495(8) 1 d G U P A 2 H43" H 0.2880 0.5874 0.7663 0.036 Uiso 0.495(8) 1 calc R U P A 2 C8 C 0.93061(14) 0.66898(13) 0.71924(12) 0.0206(5) Uani 1 1 d . . . . . C13 C 0.82496(19) 0.62250(14) 0.87077(15) 0.0286(7) Uani 1 1 d . . . . . H13C H 0.8404 0.6566 0.8966 0.034 Uiso 1 1 calc R U . . . H13D H 0.7727 0.6171 0.8766 0.034 Uiso 1 1 calc R U . . . C14 C 0.8622(2) 0.56419(15) 0.89169(14) 0.0308(7) Uani 1 1 d . . . . . C15 C 0.9339(2) 0.56546(16) 0.90858(15) 0.0348(8) Uani 1 1 d . . . . . H15 H 0.9603 0.6026 0.9052 0.042 Uiso 1 1 calc R U . . . C16 C 0.9674(3) 0.51334(19) 0.93029(17) 0.0482(11) Uani 1 1 d . . . . . H16 H 1.0166 0.5146 0.9410 0.058 Uiso 1 1 calc R U . . . C20A C 0.5629(2) 0.55936(16) 0.77856(15) 0.0356(8) Uani 1 1 d D . . . . H20A H 0.5305 0.5729 0.7466 0.043 Uiso 0.466(4) 1 calc R U P B 1 H20B H 0.6049 0.5872 0.7788 0.043 Uiso 0.466(4) 1 calc R U P B 1 H20C H 0.5937 0.5962 0.7751 0.043 Uiso 0.534(4) 1 calc R U P B 2 H20D H 0.5260 0.5629 0.7475 0.043 Uiso 0.534(4) 1 calc R U P B 2 C1A C 0.53132(16) 0.60442(14) 0.94995(13) 0.0213(6) Uani 1 1 d . . . . . C17 C 0.9297(3) 0.46074(19) 0.93612(17) 0.0538(13) Uani 1 1 d . . . . . H17 H 0.9526 0.4254 0.9519 0.065 Uiso 1 1 calc R U . . . C18 C 0.8587(3) 0.45727(17) 0.91971(19) 0.0511(11) Uani 1 1 d . . . . . H18 H 0.8330 0.4198 0.9235 0.061 Uiso 1 1 calc R U . . . C13A C 0.57508(17) 0.63396(15) 0.99992(14) 0.0255(6) Uani 1 1 d . . . . . H13A H 0.5919 0.6746 0.9860 0.031 Uiso 1 1 calc R U . . . H13B H 0.5422 0.6413 1.0334 0.031 Uiso 1 1 calc R U . . . C19 C 0.8249(3) 0.50984(17) 0.89727(18) 0.0425(9) Uani 1 1 d . . . . . H19 H 0.7760 0.5080 0.8858 0.051 Uiso 1 1 calc R U . . . C20 C 1.01060(15) 0.67693(14) 0.70422(14) 0.0241(6) Uani 1 1 d . . . . . H20E H 1.0173 0.7171 0.6847 0.029 Uiso 1 1 calc R U . . . H20F H 1.0384 0.6776 0.7413 0.029 Uiso 1 1 calc R U . . . C21 C 1.04054(16) 0.62744(16) 0.66485(16) 0.0303(7) Uani 1 1 d . . . . . C22 C 1.03974(19) 0.63482(19) 0.60407(17) 0.0397(9) Uani 1 1 d . . . . . H22 H 1.0242 0.6727 0.5878 0.048 Uiso 1 1 calc R U . . . C23 C 1.0611(2) 0.5882(2) 0.5668(2) 0.0526(11) Uani 1 1 d . . . . . H23 H 1.0593 0.5937 0.5253 0.063 Uiso 1 1 calc R U . . . C24 C 1.0848(2) 0.5338(2) 0.5901(2) 0.0594(14) Uani 1 1 d . . . . . H24 H 1.0998 0.5018 0.5646 0.071 Uiso 1 1 calc R U . . . C25 C 1.0871(2) 0.5251(2) 0.6515(2) 0.0543(12) Uani 1 1 d . . . . . H25 H 1.1029 0.4872 0.6675 0.065 Uiso 1 1 calc R U . . . C26 C 1.06569(19) 0.57319(17) 0.68859(19) 0.0413(9) Uani 1 1 d . . . . . H26 H 1.0685 0.5684 0.7301 0.050 Uiso 1 1 calc R U . . . C28 C 0.77792(14) 0.77997(12) 0.91587(13) 0.0179(5) Uani 1 1 d . . . . . H28 H 0.7946 0.7491 0.9454 0.021 Uiso 1 1 calc R U . . . C29 C 0.77023(16) 0.84253(13) 0.94684(13) 0.0227(6) Uani 1 1 d . . . . . H29C H 0.7200 0.8502 0.9588 0.027 Uiso 1 1 calc R U . . . H29D H 0.8015 0.8450 0.9819 0.027 Uiso 1 1 calc R U . . . C30 C 0.79404(17) 0.88758(13) 0.89950(14) 0.0251(6) Uani 1 1 d . . . . . H30C H 0.8104 0.9268 0.9170 0.030 Uiso 1 1 calc R U . . . H30D H 0.7549 0.8960 0.8712 0.030 Uiso 1 1 calc R U . . . C31 C 0.85594(16) 0.85361(13) 0.86993(14) 0.0226(6) Uani 1 1 d . . . . . H31C H 0.8629 0.8685 0.8292 0.027 Uiso 1 1 calc R U . . . H31D H 0.9010 0.8597 0.8922 0.027 Uiso 1 1 calc R U . . . C32 C 0.70714(15) 0.75843(13) 0.89055(13) 0.0207(5) Uani 1 1 d . . . . . C21" C 0.6114(3) 0.5024(2) 0.7615(3) 0.0317(14) Uani 0.534(4) 1 d DG U P B 2 C26" C 0.6729(3) 0.4863(3) 0.7926(2) 0.0489(18) Uani 0.534(4) 1 d G U P B 2 H26" H 0.6869 0.5095 0.8261 0.059 Uiso 0.534(4) 1 calc R U P B 2 C25" C 0.7137(3) 0.4364(3) 0.7746(3) 0.068(2) Uani 0.534(4) 1 d G U P B 2 H25" H 0.7557 0.4254 0.7958 0.082 Uiso 0.534(4) 1 calc R U P B 2 C24" C 0.6931(4) 0.4025(3) 0.7256(3) 0.073(2) Uani 0.534(4) 1 d G U P B 2 H24" H 0.7211 0.3683 0.7133 0.087 Uiso 0.534(4) 1 calc R U P B 2 C23" C 0.6317(4) 0.4186(3) 0.6946(3) 0.075(2) Uani 0.534(4) 1 d G U P B 2 H23" H 0.6177 0.3954 0.6611 0.090 Uiso 0.534(4) 1 calc R U P B 2 C22" C 0.5909(3) 0.4685(3) 0.7125(3) 0.0591(17) Uani 0.534(4) 1 d G U P B 2 H22" H 0.5489 0.4795 0.6913 0.071 Uiso 0.534(4) 1 calc R U P B 2 C36 C 0.82172(15) 0.85288(13) 0.71005(14) 0.0222(6) Uani 1 1 d . . . . . C37 C 0.77665(16) 0.82450(13) 0.75131(12) 0.0207(6) Uani 1 1 d . . . . . C38 C 0.71181(16) 0.85488(14) 0.76354(13) 0.0241(6) Uani 1 1 d . . . . . H38 H 0.6791 0.8373 0.7908 0.029 Uiso 1 1 calc R U . . . C39 C 0.6948(2) 0.91033(16) 0.73631(14) 0.0320(7) Uani 1 1 d . . . . . H39 H 0.6507 0.9299 0.7456 0.038 Uiso 1 1 calc R U . . . C40 C 0.7407(2) 0.93751(16) 0.69604(15) 0.0360(8) Uani 1 1 d . . . . . H40 H 0.7281 0.9750 0.6775 0.043 Uiso 1 1 calc R U . . . C41 C 0.8056(2) 0.90909(14) 0.68317(13) 0.0301(7) Uani 1 1 d . . . . . H41 H 0.8385 0.9275 0.6566 0.036 Uiso 1 1 calc R U . . . C42 C 0.9149(2) 0.81325(15) 0.61282(14) 0.0315(7) Uani 1 1 d . . . . . C43 C 0.8560(2) 0.80978(18) 0.57566(16) 0.0418(9) Uani 1 1 d . . . . . H43 H 0.8089 0.8121 0.5913 0.050 Uiso 1 1 calc R U . . . C44 C 0.8663(3) 0.8029(2) 0.51537(18) 0.0541(12) Uani 1 1 d . . . . . H44 H 0.8259 0.8012 0.4900 0.065 Uiso 1 1 calc R U . . . C45 C 0.9339(4) 0.7985(2) 0.4922(2) 0.0649(16) Uani 1 1 d . . . . . H45 H 0.9402 0.7935 0.4510 0.078 Uiso 1 1 calc R U . . . C46 C 0.9922(3) 0.8014(2) 0.5285(2) 0.0569(13) Uani 1 1 d . . . . . H46 H 1.0389 0.7979 0.5123 0.068 Uiso 1 1 calc R U . . . C47 C 0.9842(2) 0.80935(17) 0.58881(19) 0.0443(10) Uani 1 1 d . . . . . H47 H 1.0252 0.8121 0.6135 0.053 Uiso 1 1 calc R U . . . C48 C 0.97806(17) 0.85150(14) 0.72458(15) 0.0279(7) Uani 1 1 d . . . . . C49 C 1.0013(2) 0.90649(16) 0.69856(17) 0.0373(8) Uani 1 1 d . . . . . H49 H 0.9796 0.9208 0.6633 0.045 Uiso 1 1 calc R U . . . C50 C 1.0559(2) 0.93949(17) 0.72459(18) 0.0422(9) Uani 1 1 d . . . . . H50 H 1.0721 0.9767 0.7073 0.051 Uiso 1 1 calc R U . . . C51 C 1.0869(2) 0.91845(17) 0.77565(18) 0.0393(9) Uani 1 1 d . . . . . H51 H 1.1239 0.9417 0.7937 0.047 Uiso 1 1 calc R U . . . C52 C 1.06499(18) 0.86391(16) 0.80119(17) 0.0345(8) Uani 1 1 d . . . . . H52 H 1.0875 0.8495 0.8361 0.041 Uiso 1 1 calc R U . . . C53 C 1.01032(16) 0.83073(16) 0.77562(15) 0.0303(7) Uani 1 1 d . . . . . H53 H 0.9947 0.7935 0.7931 0.036 Uiso 1 1 calc R U . . . C48" C 0.4736(3) 0.7108(2) 0.7340(2) 0.0249(14) Uani 0.531(4) 1 d DG U P A 2 C53" C 0.5463(3) 0.7151(3) 0.7468(3) 0.0261(11) Uani 0.531(4) 1 d G U P A 2 H53" H 0.5665 0.6905 0.7771 0.031 Uiso 0.531(4) 1 calc R U P A 2 C52" C 0.5895(2) 0.7555(3) 0.7154(3) 0.0353(11) Uani 0.531(4) 1 d G U P A 2 H52" H 0.6392 0.7584 0.7242 0.042 Uiso 0.531(4) 1 calc R U P A 2 C51" C 0.5601(2) 0.7916(2) 0.6712(2) 0.0397(13) Uani 0.531(4) 1 d G U P A 2 H51" H 0.5896 0.8192 0.6497 0.048 Uiso 0.531(4) 1 calc R U P A 2 C50" C 0.4874(3) 0.7873(2) 0.6583(2) 0.0473(14) Uani 0.531(4) 1 d G U P A 2 H50" H 0.4672 0.8120 0.6281 0.057 Uiso 0.531(4) 1 calc R U P A 2 C49" C 0.4442(2) 0.7469(2) 0.6897(2) 0.0390(12) Uani 0.531(4) 1 d G U P A 2 H49" H 0.3945 0.7440 0.6809 0.047 Uiso 0.531(4) 1 calc R U P A 2 B7A B 0.4538(2) 0.61551(15) 0.84078(14) 0.0229(7) Uani 1 1 d . . . . . B3A B 0.53792(18) 0.63067(15) 0.87867(14) 0.0201(6) Uani 1 1 d . . . . . H3A H 0.5750 0.6592 0.8636 0.024 Uiso 1 1 d R U . . . B6A B 0.44218(19) 0.58358(16) 0.96169(16) 0.0255(7) Uani 1 1 d . . . . . H6A H 0.4199 0.5849 0.9999 0.031 Uiso 1 1 d R U . . . B4A B 0.5724(2) 0.55745(16) 0.90121(16) 0.0255(7) Uani 1 1 d . . . . . H4A H 0.6305 0.5481 0.9036 0.031 Uiso 1 1 d R U . . . B12A B 0.4381(2) 0.53646(17) 0.84459(18) 0.0335(9) Uani 1 1 d . . . . . H12A H 0.4112 0.5131 0.8112 0.040 Uiso 1 1 d R U . . . B10A B 0.4287(2) 0.51506(18) 0.92045(19) 0.0339(9) Uani 1 1 d . . . . . H10A H 0.4025 0.4798 0.9229 0.041 Uiso 1 1 d R U . . . B9A B 0.5096(2) 0.50052(17) 0.88103(17) 0.0310(8) Uani 1 1 d . . . . . H9A H 0.5336 0.4576 0.8611 0.037 Uiso 1 1 d R U . . . B3 B 0.90072(16) 0.69519(14) 0.78799(15) 0.0190(6) Uani 1 1 d . . . . . H3 H 0.9427 0.7113 0.8162 0.023 Uiso 1 1 d R U . . . B4 B 0.91140(19) 0.61478(15) 0.77099(16) 0.0235(7) Uani 1 1 d . . . . . H4 H 0.9516 0.5920 0.7949 0.028 Uiso 1 1 d R U . . . B5 B 0.8252(2) 0.58692(17) 0.75419(17) 0.0264(7) Uani 1 1 d . . . . . H5 H 0.8057 0.5457 0.7693 0.032 Uiso 1 1 d R U . . . B6 B 0.76561(19) 0.65172(15) 0.75885(16) 0.0227(7) Uani 1 1 d . . . . . H6 H 0.7150 0.6410 0.7703 0.027 Uiso 1 1 d R U . . . B7 B 0.87563(17) 0.73162(15) 0.71908(15) 0.0211(6) Uani 1 1 d . . . . . B9 B 0.88622(19) 0.60199(16) 0.69717(16) 0.0250(7) Uani 1 1 d . . . . . H9 H 0.9066 0.5685 0.6685 0.030 Uiso 1 1 d R U . . . B10 B 0.7958(2) 0.62371(16) 0.68927(16) 0.0260(7) Uani 1 1 d . . . . . H10 H 0.7687 0.6022 0.6567 0.031 Uiso 1 1 d R U . . . B11 B 0.78800(18) 0.70497(15) 0.69981(15) 0.0223(7) Uani 1 1 d . . . . . H11 H 0.7500 0.7296 0.6769 0.027 Uiso 1 1 d R U . . . B12 B 0.86572(18) 0.67340(17) 0.66500(15) 0.0243(7) Uani 1 1 d . . . . . H12 H 0.8828 0.6783 0.6227 0.029 Uiso 1 1 d R U . . . B11A B 0.3910(2) 0.58538(17) 0.89367(18) 0.0299(8) Uani 1 1 d . . . . . H11A H 0.3284 0.5851 0.8940 0.036 Uiso 1 1 d R U . . . B5A B 0.5127(2) 0.52828(17) 0.95423(16) 0.0277(7) Uani 1 1 d . . . . . H5A H 0.5339 0.5000 0.9880 0.033 Uiso 1 1 d R U . . . 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 Rh2 0.01396(9) 0.01507(9) 0.02040(10) 0.00035(8) 0.00081(8) 0.00091(8) Rh2A 0.01610(10) 0.02089(11) 0.02218(10) 0.00602(8) -0.00049(9) -0.00371(9) P35A 0.0270(4) 0.0271(4) 0.0286(4) 0.0093(3) -0.0119(3) -0.0126(3) P35 0.0230(4) 0.0189(4) 0.0223(3) -0.0003(3) 0.0057(3) 0.0014(3) O33A 0.0224(11) 0.0262(11) 0.0257(11) 0.0026(9) 0.0051(9) -0.0025(9) O34A 0.0313(12) 0.0314(12) 0.0291(11) -0.0008(9) 0.0109(10) -0.0022(10) O33 0.0165(9) 0.0225(10) 0.0253(10) -0.0002(8) 0.0016(8) 0.0006(9) O34 0.0257(11) 0.0453(14) 0.0316(12) -0.0103(11) 0.0110(9) -0.0123(11) N27A 0.0255(12) 0.0223(12) 0.0225(11) 0.0014(10) 0.0055(10) -0.0044(10) N27 0.0130(11) 0.0187(11) 0.0215(12) -0.0003(9) 0.0000(9) -0.0001(9) C30A 0.050(2) 0.0260(17) 0.0351(19) 0.0023(13) 0.0012(16) -0.0046(15) C48A 0.027(2) 0.022(2) 0.025(2) 0.003(2) -0.0031(18) -0.0096(19) C53A 0.027(2) 0.0277(16) 0.024(3) 0.0017(15) -0.0027(18) -0.0039(15) C52A 0.033(2) 0.037(2) 0.037(2) 0.001(2) -0.001(2) -0.0098(19) C51A 0.035(3) 0.040(3) 0.044(3) 0.011(2) 0.008(2) -0.007(2) C50A 0.045(3) 0.048(3) 0.049(3) 0.021(2) -0.004(2) -0.006(2) C49A 0.033(2) 0.035(3) 0.048(3) 0.0189(18) -0.009(2) -0.004(2) C42A 0.022(3) 0.018(3) 0.0237(18) -0.0018(16) -0.0079(17) 0.002(2) C47A 0.038(3) 0.048(4) 0.037(2) -0.004(3) -0.004(3) -0.007(3) C46A 0.059(4) 0.071(4) 0.040(2) -0.009(3) -0.007(3) -0.013(3) C45A 0.058(4) 0.052(4) 0.048(3) -0.004(3) -0.020(3) -0.015(3) C44A 0.044(3) 0.035(3) 0.041(3) 0.005(2) -0.014(2) -0.016(3) C43A 0.030(2) 0.028(3) 0.033(2) 0.0020(18) -0.0042(18) -0.001(2) C15A 0.0265(17) 0.055(2) 0.0261(16) 0.0009(14) -0.0007(13) -0.0050(16) C28A 0.0199(14) 0.0231(15) 0.0290(16) -0.0040(12) 0.0066(12) -0.0030(12) C37A 0.0210(15) 0.0257(16) 0.0388(18) 0.0134(13) -0.0054(13) -0.0023(12) C36A 0.0295(17) 0.0261(16) 0.0381(18) 0.0077(13) -0.0085(14) -0.0055(13) C19A 0.0319(18) 0.0399(19) 0.0276(17) 0.0052(14) 0.0001(13) 0.0013(15) C38A 0.0277(16) 0.042(2) 0.0419(19) 0.0085(15) -0.0044(14) -0.0004(15) C32A 0.0196(13) 0.0253(14) 0.0295(14) 0.0064(12) 0.0030(12) 0.0007(13) C14A 0.0241(15) 0.0278(16) 0.0188(14) -0.0007(11) -0.0026(11) 0.0037(12) C21A 0.037(4) 0.0265(18) 0.032(2) -0.0036(15) 0.001(2) -0.007(2) C22A 0.068(3) 0.054(3) 0.055(3) -0.019(3) -0.006(3) -0.005(3) C23A 0.091(4) 0.061(4) 0.072(4) -0.027(3) 0.002(3) -0.003(3) C24A 0.083(4) 0.051(3) 0.084(4) -0.014(3) 0.018(3) -0.002(3) C25A 0.059(4) 0.065(3) 0.081(4) -0.009(3) 0.009(3) 0.008(3) C26A 0.044(3) 0.052(3) 0.051(4) -0.012(3) 0.004(3) 0.007(2) C41A 0.041(2) 0.043(2) 0.052(2) 0.0086(18) -0.0229(19) 0.0038(16) C29A 0.050(2) 0.0221(16) 0.0339(18) -0.0009(13) 0.0146(16) 0.0003(15) C1 0.0194(13) 0.0170(13) 0.0266(15) 0.0005(11) 0.0000(11) 0.0006(11) C8A 0.0339(17) 0.0231(15) 0.0229(15) -0.0006(11) -0.0066(13) -0.0050(13) C18A 0.056(3) 0.045(2) 0.046(2) 0.0041(18) -0.016(2) 0.012(2) C39A 0.036(2) 0.051(3) 0.065(3) 0.006(2) -0.0053(19) 0.0157(19) C40A 0.045(2) 0.047(2) 0.079(3) 0.009(2) -0.033(2) 0.007(2) C17A 0.036(2) 0.078(3) 0.050(3) -0.010(2) -0.0157(18) 0.034(2) C16A 0.0252(19) 0.091(4) 0.041(2) -0.014(2) -0.0056(16) 0.007(2) C31A 0.064(3) 0.0235(17) 0.0340(19) 0.0099(14) -0.0021(18) -0.0087(17) C42" 0.022(3) 0.018(3) 0.0237(18) -0.0018(16) -0.0079(17) 0.002(2) C47" 0.038(3) 0.048(4) 0.037(2) -0.004(3) -0.004(3) -0.007(3) C46" 0.059(4) 0.071(4) 0.040(2) -0.009(3) -0.007(3) -0.013(3) C45" 0.058(4) 0.052(4) 0.048(3) -0.004(3) -0.020(3) -0.015(3) C44" 0.044(3) 0.035(3) 0.041(3) 0.005(2) -0.014(2) -0.016(3) C43" 0.030(2) 0.028(3) 0.033(2) 0.0020(18) -0.0042(18) -0.001(2) C8 0.0192(13) 0.0199(13) 0.0227(13) -0.0012(11) 0.0016(10) 0.0018(10) C13 0.0296(17) 0.0197(15) 0.0366(18) 0.0042(13) 0.0042(14) 0.0022(12) C14 0.047(2) 0.0217(15) 0.0241(15) 0.0045(12) 0.0082(14) 0.0052(14) C15 0.046(2) 0.0314(17) 0.0271(17) 0.0013(13) -0.0006(15) 0.0088(15) C16 0.069(3) 0.041(2) 0.034(2) -0.0005(16) -0.0027(18) 0.022(2) C20A 0.049(2) 0.0319(17) 0.0256(16) -0.0065(13) -0.0008(15) -0.0053(16) C1A 0.0205(14) 0.0235(15) 0.0199(14) 0.0022(11) -0.0018(11) -0.0020(11) C17 0.096(4) 0.033(2) 0.033(2) -0.0025(15) -0.007(2) 0.022(2) C18 0.092(4) 0.0222(17) 0.039(2) 0.0081(15) 0.003(2) 0.0030(19) C13A 0.0261(15) 0.0284(15) 0.0219(15) -0.0053(11) -0.0047(11) 0.0039(12) C19 0.058(3) 0.0249(17) 0.045(2) 0.0046(15) 0.0066(18) -0.0021(16) C20 0.0204(13) 0.0244(15) 0.0275(15) -0.0071(12) 0.0005(11) 0.0004(11) C21 0.0160(15) 0.0300(17) 0.0449(19) -0.0140(14) 0.0015(13) 0.0054(12) C22 0.0289(19) 0.046(2) 0.044(2) -0.0150(16) 0.0080(15) 0.0025(16) C23 0.037(2) 0.067(3) 0.054(3) -0.033(2) 0.0037(19) -0.001(2) C24 0.036(2) 0.062(3) 0.080(3) -0.046(3) -0.017(2) 0.018(2) C25 0.038(2) 0.047(2) 0.078(3) -0.030(2) -0.020(2) 0.0256(19) C26 0.0314(19) 0.037(2) 0.055(2) -0.0161(17) -0.0055(16) 0.0119(15) C28 0.0149(12) 0.0187(12) 0.0200(12) 0.0008(10) 0.0014(11) -0.0007(10) C29 0.0207(14) 0.0227(15) 0.0246(14) -0.0046(11) -0.0014(11) -0.0001(11) C30 0.0245(15) 0.0169(13) 0.0338(16) -0.0008(11) -0.0043(13) 0.0013(12) C31 0.0205(14) 0.0193(14) 0.0279(15) 0.0011(11) 0.0016(12) -0.0051(11) C32 0.0180(13) 0.0150(12) 0.0291(14) -0.0007(10) 0.0029(11) -0.0011(11) C21" 0.037(4) 0.0265(18) 0.032(2) -0.0036(15) 0.001(2) -0.007(2) C26" 0.044(3) 0.052(3) 0.051(4) -0.012(3) 0.004(3) 0.007(2) C25" 0.059(4) 0.065(3) 0.081(4) -0.009(3) 0.009(3) 0.008(3) C24" 0.083(4) 0.051(3) 0.084(4) -0.014(3) 0.018(3) -0.002(3) C23" 0.091(4) 0.061(4) 0.072(4) -0.027(3) 0.002(3) -0.003(3) C22" 0.068(3) 0.054(3) 0.055(3) -0.019(3) -0.006(3) -0.005(3) C36 0.0243(14) 0.0209(13) 0.0215(13) 0.0005(11) 0.0040(12) 0.0058(11) C37 0.0226(14) 0.0179(13) 0.0217(13) 0.0010(11) -0.0011(11) 0.0037(11) C38 0.0235(15) 0.0264(15) 0.0222(14) 0.0022(11) 0.0022(11) 0.0055(12) C39 0.0339(17) 0.0332(17) 0.0289(16) 0.0034(13) 0.0004(14) 0.0157(15) C40 0.050(2) 0.0275(17) 0.0304(17) 0.0077(13) 0.0003(15) 0.0186(16) C41 0.0420(19) 0.0244(15) 0.0238(15) 0.0076(11) 0.0095(14) 0.0063(15) C42 0.047(2) 0.0225(15) 0.0250(15) -0.0018(12) 0.0125(14) -0.0020(14) C43 0.057(2) 0.042(2) 0.0268(18) 0.0090(15) 0.0027(17) 0.0033(18) C44 0.081(3) 0.056(3) 0.0259(19) 0.0009(17) 0.000(2) 0.006(2) C45 0.115(5) 0.047(3) 0.033(2) 0.0022(18) 0.023(3) -0.008(3) C46 0.076(3) 0.039(2) 0.056(3) -0.0039(19) 0.045(3) -0.006(2) C47 0.057(2) 0.0284(18) 0.048(2) -0.0056(16) 0.030(2) -0.0092(16) C48 0.0244(15) 0.0195(14) 0.0398(19) -0.0048(12) 0.0081(13) 0.0011(12) C49 0.045(2) 0.0249(16) 0.042(2) -0.0009(14) 0.0044(16) -0.0081(15) C50 0.047(2) 0.0281(17) 0.051(2) -0.0016(15) 0.0077(19) -0.0177(17) C51 0.0318(18) 0.0351(19) 0.051(2) -0.0127(16) 0.0082(16) -0.0115(15) C52 0.0257(17) 0.0307(17) 0.047(2) -0.0025(14) -0.0023(14) 0.0010(13) C53 0.0199(14) 0.0247(15) 0.046(2) -0.0030(14) 0.0016(13) 0.0008(12) C48" 0.027(2) 0.022(2) 0.025(2) 0.003(2) -0.0031(18) -0.0096(19) C53" 0.027(2) 0.0277(16) 0.024(3) 0.0017(15) -0.0027(18) -0.0039(15) C52" 0.033(2) 0.037(2) 0.037(2) 0.001(2) -0.001(2) -0.0098(19) C51" 0.035(3) 0.040(3) 0.044(3) 0.011(2) 0.008(2) -0.007(2) C50" 0.045(3) 0.048(3) 0.049(3) 0.021(2) -0.004(2) -0.006(2) C49" 0.033(2) 0.035(3) 0.048(3) 0.0189(18) -0.009(2) -0.004(2) B7A 0.0262(17) 0.0216(15) 0.0207(15) 0.0045(12) -0.0077(13) -0.0085(14) B3A 0.0201(16) 0.0208(15) 0.0193(15) -0.0003(11) -0.0016(12) -0.0027(12) B6A 0.0198(16) 0.0274(17) 0.0294(17) 0.0135(13) -0.0024(14) -0.0032(14) B4A 0.0271(18) 0.0235(16) 0.0260(17) -0.0030(13) -0.0066(13) 0.0001(13) B12A 0.040(2) 0.0233(17) 0.037(2) 0.0075(14) -0.0133(17) -0.0140(16) B10A 0.039(2) 0.0229(17) 0.040(2) 0.0113(16) -0.0090(17) -0.0098(15) B9A 0.045(2) 0.0195(16) 0.0285(19) 0.0045(13) -0.0107(16) -0.0027(16) B3 0.0159(13) 0.0165(13) 0.0246(15) -0.0007(12) 0.0022(13) 0.0023(11) B4 0.0225(16) 0.0183(15) 0.0298(17) -0.0017(12) -0.0008(13) 0.0067(13) B5 0.0249(17) 0.0204(16) 0.0339(19) -0.0032(14) 0.0011(14) 0.0029(13) B6 0.0201(16) 0.0164(15) 0.0318(18) -0.0023(12) 0.0008(13) -0.0008(12) B7 0.0223(15) 0.0174(15) 0.0235(16) -0.0020(12) 0.0006(12) 0.0011(12) B9 0.0229(16) 0.0187(16) 0.0333(19) -0.0075(13) -0.0022(13) 0.0044(13) B10 0.0227(17) 0.0229(16) 0.0324(17) -0.0041(13) -0.0026(15) -0.0008(14) B11 0.0203(16) 0.0200(15) 0.0267(17) -0.0047(12) -0.0011(12) 0.0020(12) B12 0.0237(16) 0.0232(16) 0.0261(16) -0.0065(13) 0.0010(13) 0.0049(14) B11A 0.0248(18) 0.0242(17) 0.041(2) 0.0177(15) -0.0076(15) -0.0101(14) B5A 0.0330(19) 0.0232(17) 0.0269(17) 0.0066(13) -0.0064(15) -0.0046(14) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 '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 O33 Rh2 N27 78.47(8) . . ? O33 Rh2 C1 101.09(9) . . ? O33 Rh2 B6 85.60(11) . . ? O33 Rh2 B7 161.55(10) . . ? O33 Rh2 B11 112.69(10) . . ? N27 Rh2 C1 101.60(10) . . ? C37 Rh2 O33 89.49(10) . . ? C37 Rh2 N27 90.15(10) . . ? C37 Rh2 C1 165.49(11) . . ? C37 Rh2 B3 127.63(12) . . ? C37 Rh2 B6 126.54(12) . . ? C37 Rh2 B7 85.48(12) . . ? C37 Rh2 B11 84.80(12) . . ? B3 Rh2 O33 140.93(11) . . ? B3 Rh2 N27 88.57(11) . . ? B3 Rh2 C1 45.42(11) . . ? B3 Rh2 B6 81.05(13) . . ? B3 Rh2 B7 51.04(13) . . ? B3 Rh2 B11 85.62(13) . . ? B6 Rh2 N27 139.91(11) . . ? B6 Rh2 C1 45.78(12) . . ? B6 Rh2 B11 49.62(13) . . ? B7 Rh2 N27 119.22(11) . . ? B7 Rh2 C1 81.37(12) . . ? B7 Rh2 B6 83.20(13) . . ? B7 Rh2 B11 49.21(13) . . ? B11 Rh2 N27 167.63(11) . . ? B11 Rh2 C1 81.98(12) . . ? O33A Rh2A N27A 77.78(9) . . ? O33A Rh2A C1A 99.18(10) . . ? O33A Rh2A B6A 86.92(12) . . ? O33A Rh2A B11A 116.05(12) . . ? N27A Rh2A C1A 100.87(10) . . ? N27A Rh2A B11A 165.39(12) . . ? C37A Rh2A O33A 89.74(12) . . ? C37A Rh2A N27A 91.56(11) . . ? C37A Rh2A C1A 165.97(12) . . ? C37A Rh2A B7A 86.75(14) . . ? C37A Rh2A B3A 129.52(13) . . ? C37A Rh2A B6A 124.31(13) . . ? C37A Rh2A B11A 84.14(13) . . ? B7A Rh2A O33A 165.20(11) . . ? B7A Rh2A N27A 116.66(11) . . ? B7A Rh2A C1A 81.89(12) . . ? B7A Rh2A B6A 83.23(13) . . ? B7A Rh2A B11A 49.28(14) . . ? B3A Rh2A O33A 138.18(11) . . ? B3A Rh2A N27A 86.27(11) . . ? B3A Rh2A C1A 46.10(11) . . ? B3A Rh2A B7A 50.97(13) . . ? B3A Rh2A B6A 81.73(14) . . ? B3A Rh2A B11A 85.75(14) . . ? B6A Rh2A N27A 141.06(12) . . ? B6A Rh2A C1A 46.24(12) . . ? B6A Rh2A B11A 49.24(13) . . ? B11A Rh2A C1A 82.22(12) . . ? C48A P35A B7A 119.0(2) . . ? C42A P35A C48A 111.3(3) . . ? C42A P35A C36A 102.4(3) . . ? C42A P35A B7A 119.1(3) . . ? C36A P35A C48A 101.8(2) . . ? C36A P35A C42" 114.1(3) . . ? C36A P35A C48" 114.5(2) . . ? C36A P35A B7A 98.83(16) . . ? C42" P35A B7A 111.6(3) . . ? C48" P35A C42" 101.2(3) . . ? C48" P35A B7A 117.4(2) . . ? C36 P35 C42 109.64(16) . . ? C36 P35 C48 108.75(14) . . ? C36 P35 B7 99.15(14) . . ? C42 P35 C48 107.52(17) . . ? C42 P35 B7 111.55(15) . . ? C48 P35 B7 119.71(15) . . ? C32A O33A Rh2A 118.61(19) . . ? C32 O33 Rh2 117.64(18) . . ? Rh2A N27A H27A 112.8 . . ? C28A N27A Rh2A 111.42(17) . . ? C28A N27A H27A 101.8 . . ? C28A N27A C31A 107.0(3) . . ? C31A N27A Rh2A 122.5(2) . . ? C31A N27A H27A 98.9 . . ? Rh2 N27 H27 105.2 . . ? C28 N27 Rh2 109.69(16) . . ? C28 N27 H27 111.0 . . ? C28 N27 C31 107.0(2) . . ? C31 N27 Rh2 121.14(18) . . ? C31 N27 H27 102.5 . . ? H30A C30A H30B 109.3 . . ? C29A C30A H30A 111.5 . . ? C29A C30A H30B 111.5 . . ? C29A C30A C31A 101.2(3) . . ? C31A C30A H30A 111.5 . . ? C31A C30A H30B 111.5 . . ? C53A C48A P35A 120.4(3) . . ? C53A C48A C49A 120.0 . . ? C49A C48A P35A 119.5(3) . . ? C48A C53A H53A 120.0 . . ? C52A C53A C48A 120.0 . . ? C52A C53A H53A 120.0 . . ? C53A C52A H52A 120.0 . . ? C53A C52A C51A 120.0 . . ? C51A C52A H52A 120.0 . . ? C52A C51A H51A 120.0 . . ? C50A C51A C52A 120.0 . . ? C50A C51A H51A 120.0 . . ? C51A C50A H50A 120.0 . . ? C51A C50A C49A 120.0 . . ? C49A C50A H50A 120.0 . . ? C48A C49A H49A 120.0 . . ? C50A C49A C48A 120.0 . . ? C50A C49A H49A 120.0 . . ? C47A C42A P35A 118.8(4) . . ? C47A C42A C43A 120.0 . . ? C43A C42A P35A 120.9(4) . . ? C42A C47A H47A 120.0 . . ? C42A C47A C46A 120.0 . . ? C46A C47A H47A 120.0 . . ? C47A C46A H46A 120.0 . . ? C47A C46A C45A 120.0 . . ? C45A C46A H46A 120.0 . . ? C46A C45A H45A 120.0 . . ? C44A C45A C46A 120.0 . . ? C44A C45A H45A 120.0 . . ? C45A C44A H44A 120.0 . . ? C43A C44A C45A 120.0 . . ? C43A C44A H44A 120.0 . . ? C42A C43A H43A 120.0 . . ? C44A C43A C42A 120.0 . . ? C44A C43A H43A 120.0 . . ? C14A C15A H15A 119.8 . . ? C16A C15A H15A 119.8 . . ? C16A C15A C14A 120.5(4) . . ? N27A C28A H28A 108.4 . . ? N27A C28A C32A 112.3(2) . . ? N27A C28A C29A 105.9(3) . . ? C32A C28A H28A 108.4 . . ? C32A C28A C29A 113.3(3) . . ? C29A C28A H28A 108.4 . . ? C36A C37A Rh2A 120.7(3) . . ? C38A C37A Rh2A 123.0(3) . . ? C38A C37A C36A 116.0(3) . . ? C37A C36A P35A 115.9(3) . . ? C41A C36A P35A 121.7(3) . . ? C41A C36A C37A 122.4(4) . . ? C14A C19A H19A 119.7 . . ? C14A C19A C18A 120.6(4) . . ? C18A C19A H19A 119.7 . . ? C37A C38A H38A 118.8 . . ? C39A C38A C37A 122.4(4) . . ? C39A C38A H38A 118.8 . . ? O33A C32A C28A 118.1(3) . . ? O34A C32A O33A 124.0(3) . . ? O34A C32A C28A 117.9(3) . . ? C15A C14A C13A 119.8(3) . . ? C19A C14A C15A 118.5(3) . . ? C19A C14A C13A 121.6(3) . . ? C22A C21A C26A 120.0 . . ? C22A C21A C20A 125.1(5) . . ? C26A C21A C20A 114.9(5) . . ? C21A C22A H22A 120.0 . . ? C23A C22A C21A 120.0 . . ? C23A C22A H22A 120.0 . . ? C22A C23A H23A 120.0 . . ? C22A C23A C24A 120.0 . . ? C24A C23A H23A 120.0 . . ? C23A C24A H24A 120.0 . . ? C25A C24A C23A 120.0 . . ? C25A C24A H24A 120.0 . . ? C24A C25A H25A 120.0 . . ? C26A C25A C24A 120.0 . . ? C26A C25A H25A 120.0 . . ? C21A C26A H26A 120.0 . . ? C25A C26A C21A 120.0 . . ? C25A C26A H26A 120.0 . . ? C36A C41A H41A 120.2 . . ? C40A C41A C36A 119.6(4) . . ? C40A C41A H41A 120.2 . . ? C30A C29A C28A 103.1(3) . . ? C30A C29A H29A 111.1 . . ? C30A C29A H29B 111.1 . . ? C28A C29A H29A 111.1 . . ? C28A C29A H29B 111.1 . . ? H29A C29A H29B 109.1 . . ? C13 C1 Rh2 112.56(19) . . ? C13 C1 B3 121.8(3) . . ? C13 C1 B4 118.3(2) . . ? C13 C1 B5 116.4(2) . . ? C13 C1 B6 120.6(3) . . ? B3 C1 Rh2 61.52(13) . . ? B3 C1 B4 63.93(19) . . ? B3 C1 B5 113.5(2) . . ? B3 C1 B6 107.4(2) . . ? B4 C1 Rh2 118.87(19) . . ? B4 C1 B5 62.1(2) . . ? B4 C1 B6 111.8(2) . . ? B5 C1 Rh2 120.0(2) . . ? B5 C1 B6 63.1(2) . . ? B6 C1 Rh2 63.22(14) . . ? C20A C8A B7A 117.1(3) . . ? C20A C8A B3A 117.6(3) . . ? C20A C8A B4A 118.3(3) . . ? C20A C8A B12A 119.8(3) . . ? C20A C8A B9A 120.3(3) . . ? B7A C8A B3A 63.94(19) . . ? B7A C8A B4A 115.4(2) . . ? B7A C8A B12A 61.5(2) . . ? B7A C8A B9A 112.6(3) . . ? B3A C8A B9A 112.6(2) . . ? B4A C8A B3A 62.71(19) . . ? B4A C8A B9A 61.5(2) . . ? B12A C8A B3A 113.2(3) . . ? B12A C8A B4A 112.3(3) . . ? B12A C8A B9A 61.0(2) . . ? C19A C18A H18A 119.9 . . ? C17A C18A C19A 120.1(4) . . ? C17A C18A H18A 119.9 . . ? C38A C39A H39A 119.9 . . ? C38A C39A C40A 120.1(4) . . ? C40A C39A H39A 119.9 . . ? C41A C40A C39A 119.4(4) . . ? C41A C40A H40A 120.3 . . ? C39A C40A H40A 120.3 . . ? C18A C17A H17A 120.1 . . ? C18A C17A C16A 119.9(4) . . ? C16A C17A H17A 120.1 . . ? C15A C16A H16A 119.8 . . ? C17A C16A C15A 120.4(4) . . ? C17A C16A H16A 119.8 . . ? N27A C31A C30A 104.1(3) . . ? N27A C31A H31A 110.9 . . ? N27A C31A H31B 110.9 . . ? C30A C31A H31A 110.9 . . ? C30A C31A H31B 110.9 . . ? H31A C31A H31B 108.9 . . ? C47" C42" P35A 122.6(4) . . ? C47" C42" C43" 120.0 . . ? C43" C42" P35A 117.4(4) . . ? C42" C47" H47" 120.0 . . ? C46" C47" C42" 120.0 . . ? C46" C47" H47" 120.0 . . ? C47" C46" H46" 120.0 . . ? C47" C46" C45" 120.0 . . ? C45" C46" H46" 120.0 . . ? C46" C45" H45" 120.0 . . ? C46" C45" C44" 120.0 . . ? C44" C45" H45" 120.0 . . ? C45" C44" H44" 120.0 . . ? C43" C44" C45" 120.0 . . ? C43" C44" H44" 120.0 . . ? C42" C43" H43" 120.0 . . ? C44" C43" C42" 120.0 . . ? C44" C43" H43" 120.0 . . ? C20 C8 B3 117.9(2) . . ? C20 C8 B4 115.7(2) . . ? C20 C8 B7 119.4(2) . . ? C20 C8 B9 119.2(2) . . ? C20 C8 B12 120.9(2) . . ? B4 C8 B3 62.91(18) . . ? B4 C8 B7 115.4(2) . . ? B4 C8 B9 61.4(2) . . ? B4 C8 B12 112.5(2) . . ? B7 C8 B3 63.30(18) . . ? B7 C8 B9 112.5(2) . . ? B7 C8 B12 62.21(18) . . ? B9 C8 B3 112.1(2) . . ? B12 C8 B3 113.2(2) . . ? B12 C8 B9 60.78(19) . . ? C1 C13 H13C 108.0 . . ? C1 C13 H13D 108.0 . . ? H13C C13 H13D 107.2 . . ? C14 C13 C1 117.3(3) . . ? C14 C13 H13C 108.0 . . ? C14 C13 H13D 108.0 . . ? C15 C14 C13 120.5(3) . . ? C19 C14 C13 121.0(4) . . ? C19 C14 C15 118.5(3) . . ? C14 C15 H15 119.5 . . ? C16 C15 C14 121.0(4) . . ? C16 C15 H15 119.5 . . ? C15 C16 H16 120.1 . . ? C17 C16 C15 119.7(4) . . ? C17 C16 H16 120.1 . . ? C21A C20A C8A 113.2(4) . . ? C21A C20A H20A 108.9 . . ? C21A C20A H20B 108.9 . . ? C8A C20A H20A 108.9 . . ? C8A C20A H20B 108.9 . . ? C8A C20A H20C 106.5 . . ? C8A C20A H20D 106.5 . . ? C8A C20A C21" 123.4(4) . . ? H20A C20A H20B 107.8 . . ? H20C C20A H20D 106.5 . . ? C21" C20A H20C 106.5 . . ? C21" C20A H20D 106.5 . . ? C13A C1A Rh2A 110.11(19) . . ? C13A C1A B3A 121.1(2) . . ? C13A C1A B6A 120.1(3) . . ? C13A C1A B4A 119.7(2) . . ? C13A C1A B5A 118.3(2) . . ? B3A C1A Rh2A 61.88(14) . . ? B3A C1A B6A 107.4(2) . . ? B6A C1A Rh2A 63.47(14) . . ? B4A C1A Rh2A 119.12(19) . . ? B4A C1A B3A 63.43(19) . . ? B4A C1A B6A 112.0(2) . . ? B4A C1A B5A 62.5(2) . . ? B5A C1A Rh2A 120.1(2) . . ? B5A C1A B3A 113.2(2) . . ? B5A C1A B6A 62.7(2) . . ? C16 C17 H17 119.3 . . ? C16 C17 C18 121.3(4) . . ? C18 C17 H17 119.3 . . ? C17 C18 H18 120.5 . . ? C17 C18 C19 119.0(4) . . ? C19 C18 H18 120.5 . . ? C14A C13A C1A 117.9(3) . . ? C14A C13A H13A 107.8 . . ? C14A C13A H13B 107.8 . . ? C1A C13A H13A 107.8 . . ? C1A C13A H13B 107.8 . . ? H13A C13A H13B 107.2 . . ? C14 C19 C18 120.5(4) . . ? C14 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C8 C20 H20E 108.7 . . ? C8 C20 H20F 108.7 . . ? H20E C20 H20F 107.6 . . ? C21 C20 C8 114.2(2) . . ? C21 C20 H20E 108.7 . . ? C21 C20 H20F 108.7 . . ? C22 C21 C20 120.2(3) . . ? C26 C21 C20 120.4(3) . . ? C26 C21 C22 119.4(3) . . ? C21 C22 H22 119.3 . . ? C23 C22 C21 121.4(4) . . ? C23 C22 H22 119.3 . . ? C22 C23 H23 120.3 . . ? C24 C23 C22 119.5(4) . . ? C24 C23 H23 120.3 . . ? C23 C24 H24 119.7 . . ? C23 C24 C25 120.6(4) . . ? C25 C24 H24 119.7 . . ? C24 C25 H25 120.5 . . ? C26 C25 C24 119.1(4) . . ? C26 C25 H25 120.5 . . ? C21 C26 C25 120.1(4) . . ? C21 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? N27 C28 H28 108.5 . . ? N27 C28 C29 106.9(2) . . ? N27 C28 C32 112.7(2) . . ? C29 C28 H28 108.5 . . ? C32 C28 H28 108.5 . . ? C32 C28 C29 111.5(2) . . ? C28 C29 H29C 111.2 . . ? C28 C29 H29D 111.2 . . ? H29C C29 H29D 109.1 . . ? C30 C29 C28 102.8(2) . . ? C30 C29 H29C 111.2 . . ? C30 C29 H29D 111.2 . . ? C29 C30 H30C 111.2 . . ? C29 C30 H30D 111.2 . . ? C29 C30 C31 102.6(2) . . ? H30C C30 H30D 109.2 . . ? C31 C30 H30C 111.2 . . ? C31 C30 H30D 111.2 . . ? N27 C31 C30 105.4(2) . . ? N27 C31 H31C 110.7 . . ? N27 C31 H31D 110.7 . . ? C30 C31 H31C 110.7 . . ? C30 C31 H31D 110.7 . . ? H31C C31 H31D 108.8 . . ? O33 C32 C28 118.8(2) . . ? O34 C32 O33 124.0(3) . . ? O34 C32 C28 117.1(3) . . ? C26" C21" C20A 123.0(4) . . ? C26" C21" C22" 120.0 . . ? C22" C21" C20A 117.0(4) . . ? C21" C26" H26" 120.0 . . ? C25" C26" C21" 120.0 . . ? C25" C26" H26" 120.0 . . ? C26" C25" H25" 120.0 . . ? C26" C25" C24" 120.0 . . ? C24" C25" H25" 120.0 . . ? C25" C24" H24" 120.0 . . ? C25" C24" C23" 120.0 . . ? C23" C24" H24" 120.0 . . ? C24" C23" H23" 120.0 . . ? C22" C23" C24" 120.0 . . ? C22" C23" H23" 120.0 . . ? C21" C22" H22" 120.0 . . ? C23" C22" C21" 120.0 . . ? C23" C22" H22" 120.0 . . ? C37 C36 P35 116.1(2) . . ? C41 C36 P35 120.6(2) . . ? C41 C36 C37 123.2(3) . . ? C36 C37 Rh2 122.1(2) . . ? C36 C37 C38 116.1(3) . . ? C38 C37 Rh2 121.7(2) . . ? C37 C38 H38 119.5 . . ? C39 C38 C37 121.1(3) . . ? C39 C38 H38 119.5 . . ? C38 C39 H39 119.3 . . ? C40 C39 C38 121.5(3) . . ? C40 C39 H39 119.3 . . ? C39 C40 H40 120.5 . . ? C39 C40 C41 119.1(3) . . ? C41 C40 H40 120.5 . . ? C36 C41 H41 120.5 . . ? C40 C41 C36 119.0(3) . . ? C40 C41 H41 120.5 . . ? C43 C42 P35 119.9(3) . . ? C43 C42 C47 119.2(3) . . ? C47 C42 P35 120.3(3) . . ? C42 C43 H43 120.1 . . ? C42 C43 C44 119.7(4) . . ? C44 C43 H43 120.1 . . ? C43 C44 H44 119.6 . . ? C45 C44 C43 120.9(5) . . ? C45 C44 H44 119.6 . . ? C44 C45 H45 120.1 . . ? C46 C45 C44 119.7(4) . . ? C46 C45 H45 120.1 . . ? C45 C46 H46 119.4 . . ? C45 C46 C47 121.1(4) . . ? C47 C46 H46 119.4 . . ? C42 C47 H47 120.4 . . ? C46 C47 C42 119.3(5) . . ? C46 C47 H47 120.4 . . ? C49 C48 P35 118.0(3) . . ? C53 C48 P35 122.1(2) . . ? C53 C48 C49 119.9(3) . . ? C48 C49 H49 120.3 . . ? C50 C49 C48 119.5(4) . . ? C50 C49 H49 120.3 . . ? C49 C50 H50 120.1 . . ? C51 C50 C49 119.9(3) . . ? C51 C50 H50 120.1 . . ? C50 C51 H51 119.5 . . ? C50 C51 C52 121.1(3) . . ? C52 C51 H51 119.5 . . ? C51 C52 H52 120.3 . . ? C53 C52 C51 119.5(4) . . ? C53 C52 H52 120.3 . . ? C48 C53 H53 119.9 . . ? C52 C53 C48 120.2(3) . . ? C52 C53 H53 119.9 . . ? C53" C48" P35A 122.0(3) . . ? C53" C48" C49" 120.0 . . ? C49" C48" P35A 117.9(3) . . ? C48" C53" H53" 120.0 . . ? C52" C53" C48" 120.0 . . ? C52" C53" H53" 120.0 . . ? C53" C52" H52" 120.0 . . ? C51" C52" C53" 120.0 . . ? C51" C52" H52" 120.0 . . ? C52" C51" H51" 120.0 . . ? C52" C51" C50" 120.0 . . ? C50" C51" H51" 120.0 . . ? C51" C50" H50" 120.0 . . ? C51" C50" C49" 120.0 . . ? C49" C50" H50" 120.0 . . ? C48" C49" H49" 120.0 . . ? C50" C49" C48" 120.0 . . ? C50" C49" H49" 120.0 . . ? P35A B7A Rh2A 106.89(17) . . ? C8A B7A Rh2A 117.0(2) . . ? C8A B7A P35A 127.5(2) . . ? C8A B7A B3A 58.74(19) . . ? C8A B7A B12A 59.6(2) . . ? C8A B7A B11A 106.8(2) . . ? B3A B7A Rh2A 64.19(14) . . ? B3A B7A P35A 127.1(2) . . ? B12A B7A Rh2A 120.7(2) . . ? B12A B7A P35A 119.2(2) . . ? B12A B7A B3A 107.4(2) . . ? B12A B7A B11A 60.0(2) . . ? B11A B7A Rh2A 67.70(17) . . ? B11A B7A P35A 115.8(2) . . ? B11A B7A B3A 108.1(2) . . ? Rh2A B3A H3A 116.4 . . ? C8A B3A Rh2A 116.3(2) . . ? C8A B3A B7A 57.33(19) . . ? C8A B3A H3A 116.2 . . ? C8A B3A B4A 58.29(18) . . ? C1A B3A Rh2A 72.02(16) . . ? C1A B3A C8A 102.8(2) . . ? C1A B3A B7A 108.9(2) . . ? C1A B3A H3A 125.7 . . ? C1A B3A B4A 57.45(18) . . ? B7A B3A Rh2A 64.84(16) . . ? B7A B3A H3A 123.5 . . ? B4A B3A Rh2A 122.9(2) . . ? B4A B3A B7A 106.4(2) . . ? B4A B3A H3A 114.0 . . ? Rh2A B6A H6A 114.4 . . ? C1A B6A Rh2A 70.29(15) . . ? C1A B6A H6A 122.8 . . ? C1A B6A B10A 105.8(3) . . ? C1A B6A B11A 111.4(2) . . ? C1A B6A B5A 57.38(19) . . ? B10A B6A Rh2A 119.9(2) . . ? B10A B6A H6A 116.0 . . ? B10A B6A B11A 59.7(2) . . ? B10A B6A B5A 59.4(2) . . ? B11A B6A Rh2A 66.53(15) . . ? B11A B6A H6A 122.7 . . ? B5A B6A Rh2A 121.4(2) . . ? B5A B6A H6A 114.9 . . ? B5A B6A B11A 108.6(3) . . ? C8A B4A B3A 59.00(19) . . ? C8A B4A H4A 125.5 . . ? C8A B4A B9A 59.78(19) . . ? C8A B4A B5A 106.0(3) . . ? C1A B4A C8A 104.7(2) . . ? C1A B4A B3A 59.12(18) . . ? C1A B4A H4A 121.5 . . ? C1A B4A B9A 107.2(3) . . ? C1A B4A B5A 58.9(2) . . ? B3A B4A H4A 121.9 . . ? B9A B4A B3A 108.3(2) . . ? B9A B4A H4A 122.3 . . ? B5A B4A B3A 106.9(3) . . ? B5A B4A H4A 121.4 . . ? B5A B4A B9A 60.3(2) . . ? C8A B12A B7A 58.9(2) . . ? C8A B12A H12A 123.8 . . ? C8A B12A B10A 106.0(3) . . ? C8A B12A B9A 60.1(2) . . ? C8A B12A B11A 107.5(3) . . ? B7A B12A H12A 121.7 . . ? B7A B12A B10A 108.6(3) . . ? B7A B12A B9A 109.6(3) . . ? B7A B12A B11A 61.5(2) . . ? B10A B12A H12A 121.7 . . ? B9A B12A H12A 119.5 . . ? B9A B12A B10A 60.4(2) . . ? B9A B12A B11A 110.3(3) . . ? B11A B12A H12A 120.8 . . ? B11A B12A B10A 60.3(2) . . ? B6A B10A B12A 105.9(2) . . ? B6A B10A H10A 138.6 . . ? B6A B10A B9A 107.0(3) . . ? B6A B10A B11A 61.1(2) . . ? B12A B10A H10A 109.3 . . ? B9A B10A B12A 58.7(2) . . ? B9A B10A H10A 109.5 . . ? B9A B10A B11A 108.2(3) . . ? B11A B10A B12A 59.4(2) . . ? B11A B10A H10A 122.2 . . ? B5A B10A B6A 60.6(2) . . ? B5A B10A B12A 106.7(3) . . ? B5A B10A H10A 125.7 . . ? B5A B10A B9A 59.8(2) . . ? B5A B10A B11A 110.8(3) . . ? C8A B9A B4A 58.7(2) . . ? C8A B9A B12A 58.9(2) . . ? C8A B9A B10A 105.6(3) . . ? C8A B9A H9A 112.4 . . ? C8A B9A B5A 104.7(2) . . ? B4A B9A B10A 107.8(3) . . ? B4A B9A H9A 115.0 . . ? B4A B9A B5A 59.6(2) . . ? B12A B9A B4A 108.2(3) . . ? B12A B9A B10A 60.9(2) . . ? B12A B9A H9A 118.7 . . ? B12A B9A B5A 108.4(3) . . ? B10A B9A H9A 133.0 . . ? B5A B9A B10A 59.7(2) . . ? B5A B9A H9A 130.2 . . ? Rh2 B3 H3 119.0 . . ? C1 B3 Rh2 73.06(15) . . ? C1 B3 C8 102.6(2) . . ? C1 B3 H3 125.5 . . ? C1 B3 B4 58.05(18) . . ? C1 B3 B7 109.3(2) . . ? C8 B3 Rh2 116.17(19) . . ? C8 B3 H3 114.1 . . ? C8 B3 B4 57.21(18) . . ? C8 B3 B7 57.09(17) . . ? B4 B3 Rh2 123.9(2) . . ? B4 B3 H3 111.4 . . ? B4 B3 B7 105.6(2) . . ? B7 B3 Rh2 64.75(14) . . ? B7 B3 H3 124.1 . . ? C1 B4 B3 58.02(17) . . ? C1 B4 H4 119.8 . . ? C1 B4 B5 58.99(19) . . ? C1 B4 B9 106.9(2) . . ? C8 B4 C1 104.7(2) . . ? C8 B4 B3 59.89(18) . . ? C8 B4 H4 122.3 . . ? C8 B4 B5 106.3(2) . . ? C8 B4 B9 60.63(19) . . ? B3 B4 H4 115.3 . . ? B5 B4 B3 106.3(2) . . ? B5 B4 H4 126.9 . . ? B5 B4 B9 59.7(2) . . ? B9 B4 B3 109.1(2) . . ? B9 B4 H4 127.4 . . ? C1 B5 B4 58.91(19) . . ? C1 B5 H5 115.5 . . ? C1 B5 B6 59.24(19) . . ? C1 B5 B9 107.2(3) . . ? C1 B5 B10 107.7(2) . . ? B4 B5 H5 123.5 . . ? B4 B5 B6 106.3(2) . . ? B4 B5 B10 107.9(3) . . ? B6 B5 H5 116.5 . . ? B9 B5 B4 60.3(2) . . ? B9 B5 H5 129.8 . . ? B9 B5 B6 107.3(3) . . ? B9 B5 B10 60.0(2) . . ? B10 B5 H5 124.4 . . ? B10 B5 B6 60.1(2) . . ? Rh2 B6 H6 114.6 . . ? C1 B6 Rh2 71.00(15) . . ? C1 B6 B5 57.68(19) . . ? C1 B6 H6 122.4 . . ? C1 B6 B10 105.5(2) . . ? C1 B6 B11 111.1(2) . . ? B5 B6 Rh2 122.2(2) . . ? B5 B6 H6 114.3 . . ? B5 B6 B11 108.3(2) . . ? B10 B6 Rh2 119.2(2) . . ? B10 B6 B5 59.0(2) . . ? B10 B6 H6 116.4 . . ? B10 B6 B11 59.57(19) . . ? B11 B6 Rh2 65.72(15) . . ? B11 B6 H6 123.6 . . ? P35 B7 Rh2 108.98(15) . . ? C8 B7 Rh2 117.9(2) . . ? C8 B7 P35 125.0(2) . . ? C8 B7 B3 59.61(17) . . ? C8 B7 B11 106.8(2) . . ? C8 B7 B12 59.52(18) . . ? B3 B7 Rh2 64.21(14) . . ? B3 B7 P35 127.7(2) . . ? B11 B7 Rh2 67.35(15) . . ? B11 B7 P35 116.8(2) . . ? B11 B7 B3 107.7(2) . . ? B12 B7 Rh2 121.2(2) . . ? B12 B7 P35 116.9(2) . . ? B12 B7 B3 108.1(2) . . ? B12 B7 B11 60.24(18) . . ? C8 B9 B4 58.01(18) . . ? C8 B9 B5 104.5(2) . . ? C8 B9 H9 125.9 . . ? C8 B9 B10 104.9(2) . . ? C8 B9 B12 59.00(18) . . ? B4 B9 H9 127.2 . . ? B5 B9 B4 60.0(2) . . ? B5 B9 H9 124.2 . . ? B5 B9 B10 60.3(2) . . ? B5 B9 B12 109.3(2) . . ? B10 B9 B4 108.0(2) . . ? B10 B9 H9 118.0 . . ? B10 B9 B12 60.8(2) . . ? B12 B9 B4 108.2(2) . . ? B12 B9 H9 115.8 . . ? B5 B10 B6 60.9(2) . . ? B5 B10 H10 123.7 . . ? B5 B10 B11 111.2(3) . . ? B5 B10 B12 107.9(3) . . ? B6 B10 H10 130.4 . . ? B6 B10 B11 61.21(19) . . ? B9 B10 B5 59.7(2) . . ? B9 B10 B6 107.7(3) . . ? B9 B10 H10 115.4 . . ? B9 B10 B11 109.3(2) . . ? B9 B10 B12 59.6(2) . . ? B11 B10 H10 121.0 . . ? B12 B10 B6 107.3(2) . . ? B12 B10 H10 114.9 . . ? B12 B10 B11 60.06(19) . . ? Rh2 B11 H11 111.1 . . ? B6 B11 Rh2 64.66(15) . . ? B6 B11 H11 123.1 . . ? B7 B11 Rh2 63.44(14) . . ? B7 B11 B6 103.6(2) . . ? B7 B11 B10 106.2(2) . . ? B7 B11 H11 125.7 . . ? B10 B11 Rh2 117.9(2) . . ? B10 B11 B6 59.21(19) . . ? B10 B11 H11 120.2 . . ? B12 B11 Rh2 117.1(2) . . ? B12 B11 B6 105.4(2) . . ? B12 B11 B7 59.52(18) . . ? B12 B11 B10 59.7(2) . . ? B12 B11 H11 122.3 . . ? C8 B12 B7 58.27(18) . . ? C8 B12 B9 60.22(19) . . ? C8 B12 B10 104.9(2) . . ? C8 B12 B11 105.9(2) . . ? C8 B12 H12 117.3 . . ? B7 B12 B10 107.2(2) . . ? B7 B12 B11 60.24(18) . . ? B7 B12 H12 123.1 . . ? B9 B12 B7 108.8(2) . . ? B9 B12 B10 59.6(2) . . ? B9 B12 B11 109.4(3) . . ? B9 B12 H12 114.6 . . ? B10 B12 B11 60.28(19) . . ? B10 B12 H12 125.8 . . ? B11 B12 H12 129.1 . . ? Rh2A B11A H11A 118.3 . . ? B7A B11A Rh2A 63.01(15) . . ? B7A B11A B6A 103.5(2) . . ? B7A B11A H11A 131.0 . . ? B6A B11A Rh2A 64.24(16) . . ? B6A B11A H11A 121.3 . . ? B12A B11A Rh2A 115.4(2) . . ? B12A B11A B7A 58.5(2) . . ? B12A B11A B6A 105.1(3) . . ? B12A B11A B10A 60.4(2) . . ? B12A B11A H11A 119.7 . . ? B10A B11A Rh2A 117.3(2) . . ? B10A B11A B7A 106.4(3) . . ? B10A B11A B6A 59.1(2) . . ? B10A B11A H11A 112.6 . . ? C1A B5A B6A 59.88(19) . . ? C1A B5A B4A 58.55(19) . . ? C1A B5A B10A 108.4(3) . . ? C1A B5A B9A 106.7(2) . . ? C1A B5A H5A 122.3 . . ? B6A B5A H5A 126.6 . . ? B4A B5A B6A 106.6(2) . . ? B4A B5A B10A 108.8(3) . . ? B4A B5A B9A 60.0(2) . . ? B4A B5A H5A 118.0 . . ? B10A B5A B6A 60.0(2) . . ? B10A B5A B9A 60.5(2) . . ? B10A B5A H5A 123.3 . . ? B9A B5A B6A 107.1(3) . . ? B9A B5A H5A 119.5 . . ? 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 Rh2 O33 2.107(2) . ? Rh2 N27 2.197(2) . ? Rh2 C1 2.290(3) . ? Rh2 C37 2.064(3) . ? Rh2 B3 2.104(3) . ? Rh2 B6 2.162(3) . ? Rh2 B7 2.113(3) . ? Rh2 B11 2.180(3) . ? Rh2A O33A 2.124(2) . ? Rh2A N27A 2.183(2) . ? Rh2A C37A 2.056(3) . ? Rh2A C1A 2.273(3) . ? Rh2A B7A 2.119(3) . ? Rh2A B3A 2.108(3) . ? Rh2A B6A 2.160(3) . ? Rh2A B11A 2.200(4) . ? P35A C48A 1.800(4) . ? P35A C42A 1.757(5) . ? P35A C36A 1.793(4) . ? P35A C42" 1.867(5) . ? P35A C48" 1.835(4) . ? P35A B7A 1.929(3) . ? P35 C36 1.794(3) . ? P35 C42 1.804(3) . ? P35 C48 1.816(3) . ? P35 B7 1.928(3) . ? O33A C32A 1.272(4) . ? O34A C32A 1.234(4) . ? O33 C32 1.280(3) . ? O34 C32 1.235(3) . ? N27A H27A 0.9570 . ? N27A C28A 1.492(4) . ? N27A C31A 1.495(4) . ? N27 H27 0.8971 . ? N27 C28 1.492(4) . ? N27 C31 1.500(4) . ? C30A H30A 0.9900 . ? C30A H30B 0.9900 . ? C30A C29A 1.519(5) . ? C30A C31A 1.520(5) . ? C48A C53A 1.3900 . ? C48A C49A 1.3900 . ? C53A H53A 0.9500 . ? C53A C52A 1.3900 . ? C52A H52A 0.9500 . ? C52A C51A 1.3900 . ? C51A H51A 0.9500 . ? C51A C50A 1.3900 . ? C50A H50A 0.9500 . ? C50A C49A 1.3900 . ? C49A H49A 0.9500 . ? C42A C47A 1.3900 . ? C42A C43A 1.3900 . ? C47A H47A 0.9500 . ? C47A C46A 1.3900 . ? C46A H46A 0.9500 . ? C46A C45A 1.3900 . ? C45A H45A 0.9500 . ? C45A C44A 1.3900 . ? C44A H44A 0.9500 . ? C44A C43A 1.3900 . ? C43A H43A 0.9500 . ? C15A H15A 0.9500 . ? C15A C14A 1.392(5) . ? C15A C16A 1.385(6) . ? C28A H28A 1.0000 . ? C28A C32A 1.525(4) . ? C28A C29A 1.528(5) . ? C37A C36A 1.409(5) . ? C37A C38A 1.391(5) . ? C36A C41A 1.402(5) . ? C19A H19A 0.9500 . ? C19A C14A 1.392(5) . ? C19A C18A 1.392(5) . ? C38A H38A 0.9500 . ? C38A C39A 1.383(5) . ? C14A C13A 1.508(4) . ? C21A C22A 1.3900 . ? C21A C26A 1.3900 . ? C21A C20A 1.438(6) . ? C22A H22A 0.9500 . ? C22A C23A 1.3900 . ? C23A H23A 0.9500 . ? C23A C24A 1.3900 . ? C24A H24A 0.9500 . ? C24A C25A 1.3900 . ? C25A H25A 0.9500 . ? C25A C26A 1.3900 . ? C26A H26A 0.9500 . ? C41A H41A 0.9500 . ? C41A C40A 1.369(7) . ? C29A H29A 0.9900 . ? C29A H29B 0.9900 . ? C1 C13 1.539(4) . ? C1 B3 1.705(4) . ? C1 B4 1.705(4) . ? C1 B5 1.707(5) . ? C1 B6 1.735(5) . ? C8A C20A 1.533(5) . ? C8A B7A 1.704(5) . ? C8A B3A 1.731(4) . ? C8A B4A 1.718(5) . ? C8A B12A 1.716(5) . ? C8A B9A 1.737(5) . ? C18A H18A 0.9500 . ? C18A C17A 1.372(7) . ? C39A H39A 0.9500 . ? C39A C40A 1.404(7) . ? C40A H40A 0.9500 . ? C17A H17A 0.9500 . ? C17A C16A 1.382(7) . ? C16A H16A 0.9500 . ? C31A H31A 0.9900 . ? C31A H31B 0.9900 . ? C42" C47" 1.3900 . ? C42" C43" 1.3900 . ? C47" H47" 0.9500 . ? C47" C46" 1.3900 . ? C46" H46" 0.9500 . ? C46" C45" 1.3900 . ? C45" H45" 0.9500 . ? C45" C44" 1.3900 . ? C44" H44" 0.9500 . ? C44" C43" 1.3900 . ? C43" H43" 0.9500 . ? C8 C20 1.540(4) . ? C8 B3 1.754(4) . ? C8 B4 1.705(5) . ? C8 B7 1.707(4) . ? C8 B9 1.751(4) . ? C8 B12 1.730(4) . ? C13 H13C 0.9900 . ? C13 H13D 0.9900 . ? C13 C14 1.524(4) . ? C14 C15 1.391(5) . ? C14 C19 1.380(5) . ? C15 H15 0.9500 . ? C15 C16 1.387(5) . ? C16 H16 0.9500 . ? C16 C17 1.351(7) . ? C20A H20A 0.9900 . ? C20A H20B 0.9900 . ? C20A H20C 0.9900 . ? C20A H20D 0.9900 . ? C20A C21" 1.584(6) . ? C1A C13A 1.539(4) . ? C1A B3A 1.722(4) . ? C1A B6A 1.744(5) . ? C1A B4A 1.691(5) . ? C1A B5A 1.698(5) . ? C17 H17 0.9500 . ? C17 C18 1.377(7) . ? C18 H18 0.9500 . ? C18 C19 1.404(5) . ? C13A H13A 0.9900 . ? C13A H13B 0.9900 . ? C19 H19 0.9500 . ? C20 H20E 0.9900 . ? C20 H20F 0.9900 . ? C20 C21 1.508(4) . ? C21 C22 1.390(5) . ? C21 C26 1.382(5) . ? C22 H22 0.9500 . ? C22 C23 1.382(5) . ? C23 H23 0.9500 . ? C23 C24 1.370(7) . ? C24 H24 0.9500 . ? C24 C25 1.409(8) . ? C25 H25 0.9500 . ? C25 C26 1.402(5) . ? C26 H26 0.9500 . ? C28 H28 1.0000 . ? C28 C29 1.541(4) . ? C28 C32 1.514(4) . ? C29 H29C 0.9900 . ? C29 H29D 0.9900 . ? C29 C30 1.522(4) . ? C30 H30C 0.9900 . ? C30 H30D 0.9900 . ? C30 C31 1.527(4) . ? C31 H31C 0.9900 . ? C31 H31D 0.9900 . ? C21" C26" 1.3900 . ? C21" C22" 1.3900 . ? C26" H26" 0.9500 . ? C26" C25" 1.3900 . ? C25" H25" 0.9500 . ? C25" C24" 1.3900 . ? C24" H24" 0.9500 . ? C24" C23" 1.3900 . ? C23" H23" 0.9500 . ? C23" C22" 1.3900 . ? C22" H22" 0.9500 . ? C36 C37 1.403(4) . ? C36 C41 1.402(4) . ? C37 C38 1.406(4) . ? C38 H38 0.9500 . ? C38 C39 1.394(4) . ? C39 H39 0.9500 . ? C39 C40 1.387(5) . ? C40 H40 0.9500 . ? C40 C41 1.390(5) . ? C41 H41 0.9500 . ? C42 C43 1.388(6) . ? C42 C47 1.405(5) . ? C43 H43 0.9500 . ? C43 C44 1.391(5) . ? C44 H44 0.9500 . ? C44 C45 1.369(8) . ? C45 H45 0.9500 . ? C45 C46 1.367(8) . ? C46 H46 0.9500 . ? C46 C47 1.389(6) . ? C47 H47 0.9500 . ? C48 C49 1.405(5) . ? C48 C53 1.383(5) . ? C49 H49 0.9500 . ? C49 C50 1.380(5) . ? C50 H50 0.9500 . ? C50 C51 1.375(6) . ? C51 H51 0.9500 . ? C51 C52 1.384(5) . ? C52 H52 0.9500 . ? C52 C53 1.378(5) . ? C53 H53 0.9500 . ? C48" C53" 1.3900 . ? C48" C49" 1.3900 . ? C53" H53" 0.9500 . ? C53" C52" 1.3900 . ? C52" H52" 0.9500 . ? C52" C51" 1.3900 . ? C51" H51" 0.9500 . ? C51" C50" 1.3900 . ? C50" H50" 0.9500 . ? C50" C49" 1.3900 . ? C49" H49" 0.9500 . ? B7A B3A 1.819(5) . ? B7A B12A 1.750(5) . ? B7A B11A 1.802(5) . ? B3A H3A 0.9912 . ? B3A B4A 1.795(5) . ? B6A H6A 0.9636 . ? B6A B10A 1.781(6) . ? B6A B11A 1.817(5) . ? B6A B5A 1.792(5) . ? B4A H4A 1.1043 . ? B4A B9A 1.766(5) . ? B4A B5A 1.759(5) . ? B12A H12A 1.0427 . ? B12A B10A 1.794(6) . ? B12A B9A 1.754(6) . ? B12A B11A 1.776(6) . ? B10A H10A 0.9123 . ? B10A B9A 1.784(6) . ? B10A B11A 1.792(5) . ? B10A B5A 1.769(5) . ? B9A H9A 1.1326 . ? B9A B5A 1.771(5) . ? B3 H3 1.0714 . ? B3 B4 1.805(5) . ? B3 B7 1.817(5) . ? B4 H4 1.0506 . ? B4 B5 1.760(5) . ? B4 B9 1.764(5) . ? B5 H5 1.0278 . ? B5 B6 1.800(5) . ? B5 B9 1.755(5) . ? B5 B10 1.766(5) . ? B6 H6 1.0062 . ? B6 B10 1.786(5) . ? B6 B11 1.822(5) . ? B7 B11 1.789(5) . ? B7 B12 1.776(5) . ? B9 H9 1.0507 . ? B9 B10 1.760(5) . ? B9 B12 1.761(5) . ? B10 H10 1.0109 . ? B10 B11 1.793(5) . ? B10 B12 1.782(5) . ? B11 H11 1.0307 . ? B11 B12 1.789(5) . ? B12 H12 1.0192 . ? B11A H11A 1.1669 . ? B5A H5A 1.0607 . ? 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 Rh2 O33 C32 O34 -170.6(2) . . . . ? Rh2 O33 C32 C28 7.3(3) . . . . ? Rh2 N27 C28 C29 -137.81(18) . . . . ? Rh2 N27 C28 C32 -15.0(3) . . . . ? Rh2 N27 C31 C30 107.0(2) . . . . ? Rh2 C1 C13 C14 -166.0(2) . . . . ? Rh2 C1 B3 C8 -113.84(19) . . . . ? Rh2 C1 B3 B4 -151.3(2) . . . . ? Rh2 C1 B3 B7 -54.60(16) . . . . ? Rh2 C1 B4 C8 -10.3(3) . . . . ? Rh2 C1 B4 B3 28.8(2) . . . . ? Rh2 C1 B4 B5 -110.7(2) . . . . ? Rh2 C1 B4 B9 -73.5(3) . . . . ? Rh2 C1 B5 B4 109.0(2) . . . . ? Rh2 C1 B5 B6 -28.8(2) . . . . ? Rh2 C1 B5 B9 71.5(3) . . . . ? Rh2 C1 B5 B10 8.3(3) . . . . ? Rh2 C1 B6 B5 152.2(2) . . . . ? Rh2 C1 B6 B10 116.1(2) . . . . ? Rh2 C1 B6 B11 53.24(18) . . . . ? Rh2 C37 C38 C39 -177.7(2) . . . . ? Rh2 B3 B4 C1 -33.6(2) . . . . ? Rh2 B3 B4 C8 101.5(3) . . . . ? Rh2 B3 B4 B5 1.8(3) . . . . ? Rh2 B3 B4 B9 64.7(3) . . . . ? Rh2 B3 B7 P35 94.8(2) . . . . ? Rh2 B3 B7 C8 -152.38(19) . . . . ? Rh2 B3 B7 B11 -52.88(17) . . . . ? Rh2 B3 B7 B12 -116.5(2) . . . . ? Rh2 B6 B10 B5 112.1(3) . . . . ? Rh2 B6 B10 B9 73.7(3) . . . . ? Rh2 B6 B10 B11 -29.0(2) . . . . ? Rh2 B6 B10 B12 10.8(3) . . . . ? Rh2 B6 B11 B7 51.39(16) . . . . ? Rh2 B6 B11 B10 152.3(2) . . . . ? Rh2 B6 B11 B12 113.1(2) . . . . ? Rh2 B7 B11 B6 -52.14(17) . . . . ? Rh2 B7 B11 B10 -113.6(2) . . . . ? Rh2 B7 B11 B12 -152.2(2) . . . . ? Rh2 B7 B12 C8 -106.2(2) . . . . ? Rh2 B7 B12 B9 -71.9(3) . . . . ? Rh2 B7 B12 B10 -9.0(3) . . . . ? Rh2 B7 B12 B11 30.2(2) . . . . ? Rh2 B11 B12 C8 9.7(3) . . . . ? Rh2 B11 B12 B7 -27.9(2) . . . . ? Rh2 B11 B12 B9 73.1(3) . . . . ? Rh2 B11 B12 B10 108.1(2) . . . . ? Rh2A O33A C32A O34A -171.4(2) . . . . ? Rh2A O33A C32A C28A 8.2(4) . . . . ? Rh2A N27A C28A C32A -11.0(3) . . . . ? Rh2A N27A C28A C29A -135.1(2) . . . . ? Rh2A N27A C31A C30A 155.2(2) . . . . ? Rh2A C37A C36A P35A -7.8(4) . . . . ? Rh2A C37A C36A C41A 172.8(3) . . . . ? Rh2A C37A C38A C39A -173.1(3) . . . . ? Rh2A C1A C13A C14A -173.4(2) . . . . ? Rh2A C1A B3A C8A -113.8(2) . . . . ? Rh2A C1A B3A B7A -54.32(18) . . . . ? Rh2A C1A B3A B4A -152.1(2) . . . . ? Rh2A C1A B6A B10A 116.7(2) . . . . ? Rh2A C1A B6A B11A 53.5(2) . . . . ? Rh2A C1A B6A B5A 152.5(2) . . . . ? Rh2A C1A B4A C8A -10.8(3) . . . . ? Rh2A C1A B4A B3A 28.2(2) . . . . ? Rh2A C1A B4A B9A -73.2(3) . . . . ? Rh2A C1A B4A B5A -110.9(2) . . . . ? Rh2A C1A B5A B6A -28.5(2) . . . . ? Rh2A C1A B5A B4A 109.4(2) . . . . ? Rh2A C1A B5A B10A 8.2(3) . . . . ? Rh2A C1A B5A B9A 72.0(3) . . . . ? Rh2A B7A B3A C8A 152.0(2) . . . . ? Rh2A B7A B3A C1A 58.61(19) . . . . ? Rh2A B7A B3A B4A 119.1(2) . . . . ? Rh2A B7A B12A C8A -105.2(3) . . . . ? Rh2A B7A B12A B10A -7.4(4) . . . . ? Rh2A B7A B12A B9A -71.7(4) . . . . ? Rh2A B7A B12A B11A 31.4(2) . . . . ? Rh2A B7A B11A B6A -51.4(2) . . . . ? Rh2A B7A B11A B12A -151.1(2) . . . . ? Rh2A B7A B11A B10A -112.8(2) . . . . ? Rh2A B3A B4A C8A 102.8(3) . . . . ? Rh2A B3A B4A C1A -32.0(2) . . . . ? Rh2A B3A B4A B9A 67.5(3) . . . . ? Rh2A B3A B4A B5A 3.9(3) . . . . ? Rh2A B6A B10A B12A 10.5(4) . . . . ? Rh2A B6A B10A B9A 72.0(3) . . . . ? Rh2A B6A B10A B11A -29.8(2) . . . . ? Rh2A B6A B10A B5A 111.0(3) . . . . ? Rh2A B6A B11A B7A 50.65(19) . . . . ? Rh2A B6A B11A B12A 111.2(2) . . . . ? Rh2A B6A B11A B10A 151.9(2) . . . . ? Rh2A B6A B5A C1A 30.6(2) . . . . ? Rh2A B6A B5A B4A -6.0(3) . . . . ? Rh2A B6A B5A B10A -108.5(3) . . . . ? Rh2A B6A B5A B9A -69.1(3) . . . . ? P35A C48A C53A C52A 176.6(5) . . . . ? P35A C48A C49A C50A -176.6(5) . . . . ? P35A C42A C47A C46A 174.2(5) . . . . ? P35A C42A C43A C44A -174.0(5) . . . . ? P35A C36A C41A C40A -178.4(3) . . . . ? P35A C42" C47" C46" 179.4(5) . . . . ? P35A C42" C43" C44" -179.4(5) . . . . ? P35A C48" C53" C52" -176.1(4) . . . . ? P35A C48" C49" C50" 176.3(4) . . . . ? P35A B7A B3A Rh2A 92.3(3) . . . . ? P35A B7A B3A C8A -115.7(3) . . . . ? P35A B7A B3A C1A 150.9(2) . . . . ? P35A B7A B3A B4A -148.6(3) . . . . ? P35A B7A B12A C8A 118.7(3) . . . . ? P35A B7A B12A B10A -143.5(3) . . . . ? P35A B7A B12A B9A 152.2(3) . . . . ? P35A B7A B12A B11A -104.7(3) . . . . ? P35A B7A B11A Rh2A -98.7(2) . . . . ? P35A B7A B11A B6A -150.1(2) . . . . ? P35A B7A B11A B12A 110.3(3) . . . . ? P35A B7A B11A B10A 148.6(2) . . . . ? P35 C36 C37 Rh2 0.1(3) . . . . ? P35 C36 C37 C38 -176.8(2) . . . . ? P35 C36 C41 C40 176.2(3) . . . . ? P35 C42 C43 C44 -172.0(3) . . . . ? P35 C42 C47 C46 170.8(3) . . . . ? P35 C48 C49 C50 176.1(3) . . . . ? P35 C48 C53 C52 -176.1(3) . . . . ? P35 B7 B11 Rh2 -100.61(19) . . . . ? P35 B7 B11 B6 -152.7(2) . . . . ? P35 B7 B11 B10 145.8(2) . . . . ? P35 B7 B11 B12 107.2(2) . . . . ? P35 B7 B12 C8 116.6(2) . . . . ? P35 B7 B12 B9 150.9(2) . . . . ? P35 B7 B12 B10 -146.2(2) . . . . ? P35 B7 B12 B11 -107.0(2) . . . . ? N27A C28A C32A O33A 2.4(4) . . . . ? N27A C28A C32A O34A -177.9(3) . . . . ? N27A C28A C29A C30A -26.7(4) . . . . ? N27 C28 C29 C30 27.0(3) . . . . ? N27 C28 C32 O33 6.0(4) . . . . ? N27 C28 C32 O34 -176.0(3) . . . . ? C48A P35A C42A C47A 29.5(5) . . . . ? C48A P35A C42A C43A -156.4(4) . . . . ? C48A P35A C36A C37A -96.0(3) . . . . ? C48A P35A C36A C41A 83.4(4) . . . . ? C48A C53A C52A C51A 0.0 . . . . ? C53A C48A C49A C50A 0.0 . . . . ? C53A C52A C51A C50A 0.0 . . . . ? C52A C51A C50A C49A 0.0 . . . . ? C51A C50A C49A C48A 0.0 . . . . ? C49A C48A C53A C52A 0.0 . . . . ? C42A P35A C48A C53A -103.6(4) . . . . ? C42A P35A C48A C49A 73.0(5) . . . . ? C42A P35A C36A C37A 148.8(4) . . . . ? C42A P35A C36A C41A -31.8(4) . . . . ? C42A C47A C46A C45A 0.0 . . . . ? C47A C42A C43A C44A 0.0 . . . . ? C47A C46A C45A C44A 0.0 . . . . ? C46A C45A C44A C43A 0.0 . . . . ? C45A C44A C43A C42A 0.0 . . . . ? C43A C42A C47A C46A 0.0 . . . . ? C15A C14A C13A C1A 97.0(4) . . . . ? C28A N27A C31A C30A 24.8(4) . . . . ? C37A C36A C41A C40A 0.9(6) . . . . ? C37A C38A C39A C40A -0.1(7) . . . . ? C36A P35A C48A C53A 147.9(3) . . . . ? C36A P35A C48A C49A -35.5(5) . . . . ? C36A P35A C42A C47A 137.6(4) . . . . ? C36A P35A C42A C43A -48.3(4) . . . . ? C36A P35A C42" C47" 144.6(4) . . . . ? C36A P35A C42" C43" -36.0(4) . . . . ? C36A P35A C48" C53" 114.6(3) . . . . ? C36A P35A C48" C49" -61.6(4) . . . . ? C36A C37A C38A C39A 1.1(5) . . . . ? C36A C41A C40A C39A 0.1(7) . . . . ? C19A C14A C13A C1A -86.5(4) . . . . ? C19A C18A C17A C16A -0.1(7) . . . . ? C38A C37A C36A P35A 177.9(2) . . . . ? C38A C37A C36A C41A -1.5(5) . . . . ? C38A C39A C40A C41A -0.5(7) . . . . ? C32A C28A C29A C30A -150.2(3) . . . . ? C14A C15A C16A C17A -0.1(6) . . . . ? C14A C19A C18A C17A 0.6(6) . . . . ? C21A C22A C23A C24A 0.0 . . . . ? C22A C21A C26A C25A 0.0 . . . . ? C22A C21A C20A C8A 72.4(6) . . . . ? C22A C23A C24A C25A 0.0 . . . . ? C23A C24A C25A C26A 0.0 . . . . ? C24A C25A C26A C21A 0.0 . . . . ? C26A C21A C22A C23A 0.0 . . . . ? C26A C21A C20A C8A -108.2(5) . . . . ? C29A C30A C31A N27A -40.9(4) . . . . ? C29A C28A C32A O33A 122.4(3) . . . . ? C29A C28A C32A O34A -58.0(4) . . . . ? C1 C13 C14 C15 80.8(4) . . . . ? C1 C13 C14 C19 -102.6(4) . . . . ? C1 B3 B4 C8 135.1(2) . . . . ? C1 B3 B4 B5 35.4(2) . . . . ? C1 B3 B4 B9 98.4(3) . . . . ? C1 B3 B7 Rh2 59.56(18) . . . . ? C1 B3 B7 P35 154.3(2) . . . . ? C1 B3 B7 C8 -92.8(2) . . . . ? C1 B3 B7 B11 6.7(3) . . . . ? C1 B3 B7 B12 -57.0(3) . . . . ? C1 B4 B5 B6 37.0(2) . . . . ? C1 B4 B5 B9 137.9(3) . . . . ? C1 B4 B5 B10 100.2(3) . . . . ? C1 B4 B9 C8 97.7(2) . . . . ? C1 B4 B9 B5 -36.9(2) . . . . ? C1 B4 B9 B10 1.1(3) . . . . ? C1 B4 B9 B12 65.4(3) . . . . ? C1 B5 B6 Rh2 31.4(2) . . . . ? C1 B5 B6 B10 138.5(3) . . . . ? C1 B5 B6 B11 103.8(2) . . . . ? C1 B5 B9 C8 -1.7(3) . . . . ? C1 B5 B9 B4 36.9(2) . . . . ? C1 B5 B9 B10 -100.8(3) . . . . ? C1 B5 B9 B12 -63.5(3) . . . . ? C1 B5 B10 B6 -36.7(2) . . . . ? C1 B5 B10 B9 100.1(3) . . . . ? C1 B5 B10 B11 -0.5(3) . . . . ? C1 B5 B10 B12 63.6(3) . . . . ? C1 B6 B10 B5 35.5(2) . . . . ? C1 B6 B10 B9 -2.9(3) . . . . ? C1 B6 B10 B11 -105.6(2) . . . . ? C1 B6 B10 B12 -65.8(3) . . . . ? C1 B6 B11 Rh2 -56.20(19) . . . . ? C1 B6 B11 B7 -4.8(3) . . . . ? C1 B6 B11 B10 96.1(3) . . . . ? C1 B6 B11 B12 56.9(3) . . . . ? C8A C20A C21" C26" -62.1(6) . . . . ? C8A C20A C21" C22" 119.0(4) . . . . ? C8A B7A B3A Rh2A -152.0(2) . . . . ? C8A B7A B3A C1A -93.4(2) . . . . ? C8A B7A B3A B4A -32.9(2) . . . . ? C8A B7A B12A B10A 97.8(3) . . . . ? C8A B7A B12A B9A 33.5(3) . . . . ? C8A B7A B12A B11A 136.6(3) . . . . ? C8A B7A B11A Rh2A 112.9(2) . . . . ? C8A B7A B11A B6A 61.5(3) . . . . ? C8A B7A B11A B12A -38.2(2) . . . . ? C8A B7A B11A B10A 0.1(3) . . . . ? C8A B3A B4A C1A -134.7(3) . . . . ? C8A B3A B4A B9A -35.3(2) . . . . ? C8A B3A B4A B5A -98.8(3) . . . . ? C8A B4A B9A B12A -33.3(3) . . . . ? C8A B4A B9A B10A -97.7(3) . . . . ? C8A B4A B9A B5A -134.4(3) . . . . ? C8A B4A B5A C1A -97.8(3) . . . . ? C8A B4A B5A B6A -60.5(3) . . . . ? C8A B4A B5A B10A 2.7(3) . . . . ? C8A B4A B5A B9A 40.0(2) . . . . ? C8A B12A B10A B6A 60.1(3) . . . . ? C8A B12A B10A B9A -40.5(3) . . . . ? C8A B12A B10A B11A 101.3(3) . . . . ? C8A B12A B10A B5A -3.4(4) . . . . ? C8A B12A B9A B4A 33.2(3) . . . . ? C8A B12A B9A B10A 133.9(3) . . . . ? C8A B12A B9A B5A 96.4(3) . . . . ? C8A B12A B11A Rh2A 9.6(3) . . . . ? C8A B12A B11A B7A 38.1(2) . . . . ? C8A B12A B11A B6A -58.7(3) . . . . ? C8A B12A B11A B10A -98.8(3) . . . . ? C8A B9A B5A C1A -2.4(4) . . . . ? C8A B9A B5A B6A 60.5(3) . . . . ? C8A B9A B5A B4A -39.2(2) . . . . ? C8A B9A B5A B10A 99.7(3) . . . . ? C18A C19A C14A C15A -0.9(5) . . . . ? C18A C19A C14A C13A -177.4(3) . . . . ? C18A C17A C16A C15A -0.2(7) . . . . ? C16A C15A C14A C19A 0.6(5) . . . . ? C16A C15A C14A C13A 177.2(3) . . . . ? C31A N27A C28A C32A 125.4(3) . . . . ? C31A N27A C28A C29A 1.2(3) . . . . ? C31A C30A C29A C28A 41.2(4) . . . . ? C42" P35A C36A C37A 144.8(4) . . . . ? C42" P35A C36A C41A -35.9(4) . . . . ? C42" P35A C48" C53" -122.2(4) . . . . ? C42" P35A C48" C49" 61.5(4) . . . . ? C42" C47" C46" C45" 0.0 . . . . ? C47" C42" C43" C44" 0.0 . . . . ? C47" C46" C45" C44" 0.0 . . . . ? C46" C45" C44" C43" 0.0 . . . . ? C45" C44" C43" C42" 0.0 . . . . ? C43" C42" C47" C46" 0.0 . . . . ? C8 C20 C21 C22 91.2(4) . . . . ? C8 C20 C21 C26 -85.5(4) . . . . ? C8 B3 B4 C1 -135.1(2) . . . . ? C8 B3 B4 B5 -99.7(3) . . . . ? C8 B3 B4 B9 -36.8(2) . . . . ? C8 B3 B7 Rh2 152.38(19) . . . . ? C8 B3 B7 P35 -112.8(3) . . . . ? C8 B3 B7 B11 99.5(2) . . . . ? C8 B3 B7 B12 35.8(2) . . . . ? C8 B4 B5 C1 -97.6(2) . . . . ? C8 B4 B5 B6 -60.6(3) . . . . ? C8 B4 B5 B9 40.3(2) . . . . ? C8 B4 B5 B10 2.6(3) . . . . ? C8 B4 B9 B5 -134.6(2) . . . . ? C8 B4 B9 B10 -96.7(2) . . . . ? C8 B4 B9 B12 -32.3(2) . . . . ? C8 B7 B11 Rh2 113.8(2) . . . . ? C8 B7 B11 B6 61.7(3) . . . . ? C8 B7 B11 B10 0.2(3) . . . . ? C8 B7 B11 B12 -38.4(2) . . . . ? C8 B7 B12 B9 34.2(2) . . . . ? C8 B7 B12 B10 97.2(3) . . . . ? C8 B7 B12 B11 136.4(2) . . . . ? C8 B9 B10 B5 -98.5(3) . . . . ? C8 B9 B10 B6 -59.5(3) . . . . ? C8 B9 B10 B11 5.4(3) . . . . ? C8 B9 B10 B12 40.6(2) . . . . ? C8 B9 B12 B7 -33.5(2) . . . . ? C8 B9 B12 B10 -132.9(2) . . . . ? C8 B9 B12 B11 -97.6(2) . . . . ? C13 C1 B3 Rh2 -100.2(3) . . . . ? C13 C1 B3 C8 146.0(3) . . . . ? C13 C1 B3 B4 108.5(3) . . . . ? C13 C1 B3 B7 -154.8(3) . . . . ? C13 C1 B4 C8 -152.9(3) . . . . ? C13 C1 B4 B3 -113.8(3) . . . . ? C13 C1 B4 B5 106.6(3) . . . . ? C13 C1 B4 B9 143.8(3) . . . . ? C13 C1 B5 B4 -109.6(3) . . . . ? C13 C1 B5 B6 112.6(3) . . . . ? C13 C1 B5 B9 -147.2(3) . . . . ? C13 C1 B5 B10 149.7(3) . . . . ? C13 C1 B6 Rh2 101.6(2) . . . . ? C13 C1 B6 B5 -106.2(3) . . . . ? C13 C1 B6 B10 -142.3(3) . . . . ? C13 C1 B6 B11 154.8(3) . . . . ? C13 C14 C15 C16 176.9(3) . . . . ? C13 C14 C19 C18 -176.4(4) . . . . ? C14 C15 C16 C17 -1.1(6) . . . . ? C15 C14 C19 C18 0.2(6) . . . . ? C15 C16 C17 C18 1.4(6) . . . . ? C16 C17 C18 C19 -0.9(6) . . . . ? C20A C21A C22A C23A 179.3(7) . . . . ? C20A C21A C26A C25A -179.4(6) . . . . ? C20A C8A B7A Rh2A -137.5(2) . . . . ? C20A C8A B7A P35A 5.8(4) . . . . ? C20A C8A B7A B3A -109.2(3) . . . . ? C20A C8A B7A B12A 111.0(3) . . . . ? C20A C8A B7A B11A 149.4(3) . . . . ? C20A C8A B3A Rh2A 136.7(3) . . . . ? C20A C8A B3A C1A -147.3(3) . . . . ? C20A C8A B3A B7A 108.4(3) . . . . ? C20A C8A B3A B4A -109.4(3) . . . . ? C20A C8A B4A C1A 147.4(3) . . . . ? C20A C8A B4A B3A 108.3(3) . . . . ? C20A C8A B4A B9A -111.1(3) . . . . ? C20A C8A B4A B5A -151.3(3) . . . . ? C20A C8A B12A B7A -106.6(3) . . . . ? C20A C8A B12A B10A 151.0(3) . . . . ? C20A C8A B12A B9A 110.3(3) . . . . ? C20A C8A B12A B11A -145.8(3) . . . . ? C20A C8A B9A B4A 107.9(3) . . . . ? C20A C8A B9A B12A -109.6(3) . . . . ? C20A C8A B9A B10A -150.4(3) . . . . ? C20A C8A B9A B5A 147.5(3) . . . . ? C20A C21" C26" C25" -178.9(5) . . . . ? C20A C21" C22" C23" 178.9(5) . . . . ? C1A B3A B4A C8A 134.7(3) . . . . ? C1A B3A B4A B9A 99.5(3) . . . . ? C1A B3A B4A B5A 35.9(2) . . . . ? C1A B6A B10A B12A -65.5(3) . . . . ? C1A B6A B10A B9A -4.1(3) . . . . ? C1A B6A B10A B11A -105.9(3) . . . . ? C1A B6A B10A B5A 35.0(2) . . . . ? C1A B6A B11A Rh2A -55.6(2) . . . . ? C1A B6A B11A B7A -4.9(3) . . . . ? C1A B6A B11A B12A 55.7(3) . . . . ? C1A B6A B11A B10A 96.4(3) . . . . ? C1A B6A B5A B4A -36.6(2) . . . . ? C1A B6A B5A B10A -139.1(3) . . . . ? C1A B6A B5A B9A -99.7(3) . . . . ? C1A B4A B9A C8A 97.3(3) . . . . ? C1A B4A B9A B12A 64.0(3) . . . . ? C1A B4A B9A B10A -0.4(3) . . . . ? C1A B4A B9A B5A -37.1(2) . . . . ? C1A B4A B5A B6A 37.2(2) . . . . ? C1A B4A B5A B10A 100.5(3) . . . . ? C1A B4A B5A B9A 137.7(3) . . . . ? C17 C18 C19 C14 0.0(6) . . . . ? C13A C1A B3A Rh2A -97.6(3) . . . . ? C13A C1A B3A C8A 148.5(3) . . . . ? C13A C1A B3A B7A -151.9(3) . . . . ? C13A C1A B3A B4A 110.2(3) . . . . ? C13A C1A B6A Rh2A 98.9(2) . . . . ? C13A C1A B6A B10A -144.4(3) . . . . ? C13A C1A B6A B11A 152.4(3) . . . . ? C13A C1A B6A B5A -108.6(3) . . . . ? C13A C1A B4A C8A -151.3(3) . . . . ? C13A C1A B4A B3A -112.3(3) . . . . ? C13A C1A B4A B9A 146.3(3) . . . . ? C13A C1A B4A B5A 108.6(3) . . . . ? C13A C1A B5A B6A 111.3(3) . . . . ? C13A C1A B5A B4A -110.8(3) . . . . ? C13A C1A B5A B10A 148.0(3) . . . . ? C13A C1A B5A B9A -148.2(3) . . . . ? C19 C14 C15 C16 0.3(5) . . . . ? C20 C8 B3 Rh2 138.7(2) . . . . ? C20 C8 B3 C1 -144.2(2) . . . . ? C20 C8 B3 B4 -106.3(3) . . . . ? C20 C8 B3 B7 110.8(3) . . . . ? C20 C8 B4 C1 148.0(2) . . . . ? C20 C8 B4 B3 109.7(3) . . . . ? C20 C8 B4 B5 -150.6(2) . . . . ? C20 C8 B4 B9 -110.7(3) . . . . ? C20 C8 B7 Rh2 -136.7(2) . . . . ? C20 C8 B7 P35 8.4(4) . . . . ? C20 C8 B7 B3 -108.6(3) . . . . ? C20 C8 B7 B11 150.4(2) . . . . ? C20 C8 B7 B12 111.7(3) . . . . ? C20 C8 B9 B4 105.2(3) . . . . ? C20 C8 B9 B5 144.7(3) . . . . ? C20 C8 B9 B10 -152.6(3) . . . . ? C20 C8 B9 B12 -111.2(3) . . . . ? C20 C8 B12 B7 -109.4(3) . . . . ? C20 C8 B12 B9 108.5(3) . . . . ? C20 C8 B12 B10 149.3(3) . . . . ? C20 C8 B12 B11 -147.9(3) . . . . ? C20 C21 C22 C23 -174.3(3) . . . . ? C20 C21 C26 C25 173.9(3) . . . . ? C21 C22 C23 C24 -1.3(6) . . . . ? C22 C21 C26 C25 -2.9(6) . . . . ? C22 C23 C24 C25 0.5(7) . . . . ? C23 C24 C25 C26 -0.9(7) . . . . ? C24 C25 C26 C21 2.1(6) . . . . ? C26 C21 C22 C23 2.5(6) . . . . ? C28 N27 C31 C30 -19.5(3) . . . . ? C28 C29 C30 C31 -38.2(3) . . . . ? C29 C28 C32 O33 126.2(3) . . . . ? C29 C28 C32 O34 -55.8(4) . . . . ? C29 C30 C31 N27 36.2(3) . . . . ? C31 N27 C28 C29 -4.7(3) . . . . ? C31 N27 C28 C32 118.1(2) . . . . ? C32 C28 C29 C30 -96.6(3) . . . . ? C21" C26" C25" C24" 0.0 . . . . ? C26" C21" C22" C23" 0.0 . . . . ? C26" C25" C24" C23" 0.0 . . . . ? C25" C24" C23" C22" 0.0 . . . . ? C24" C23" C22" C21" 0.0 . . . . ? C22" C21" C26" C25" 0.0 . . . . ? C36 P35 C42 C43 -36.0(3) . . . . ? C36 P35 C42 C47 152.5(3) . . . . ? C36 P35 C48 C49 -75.1(3) . . . . ? C36 P35 C48 C53 101.4(3) . . . . ? C36 C37 C38 C39 -0.8(5) . . . . ? C37 C36 C41 C40 -2.4(5) . . . . ? C37 C38 C39 C40 0.3(5) . . . . ? C38 C39 C40 C41 -0.8(6) . . . . ? C39 C40 C41 C36 1.8(5) . . . . ? C41 C36 C37 Rh2 178.8(3) . . . . ? C41 C36 C37 C38 1.9(5) . . . . ? C42 P35 C36 C37 135.1(2) . . . . ? C42 P35 C36 C41 -43.6(3) . . . . ? C42 P35 C48 C49 43.6(3) . . . . ? C42 P35 C48 C53 -140.0(3) . . . . ? C42 C43 C44 C45 1.0(7) . . . . ? C43 C42 C47 C46 -0.7(5) . . . . ? C43 C44 C45 C46 -0.5(7) . . . . ? C44 C45 C46 C47 -0.7(7) . . . . ? C45 C46 C47 C42 1.3(6) . . . . ? C47 C42 C43 C44 -0.4(6) . . . . ? C48 P35 C36 C37 -107.6(3) . . . . ? C48 P35 C36 C41 73.7(3) . . . . ? C48 P35 C42 C43 -154.1(3) . . . . ? C48 P35 C42 C47 34.4(3) . . . . ? C48 C49 C50 C51 -0.2(6) . . . . ? C49 C48 C53 C52 0.3(5) . . . . ? C49 C50 C51 C52 1.0(6) . . . . ? C50 C51 C52 C53 -1.2(6) . . . . ? C51 C52 C53 C48 0.6(5) . . . . ? C53 C48 C49 C50 -0.5(5) . . . . ? C48" P35A C36A C37A -99.3(3) . . . . ? C48" P35A C36A C41A 80.1(4) . . . . ? C48" P35A C42" C47" 21.1(5) . . . . ? C48" P35A C42" C43" -159.5(3) . . . . ? C48" C53" C52" C51" 0.0 . . . . ? C53" C48" C49" C50" 0.0 . . . . ? C53" C52" C51" C50" 0.0 . . . . ? C52" C51" C50" C49" 0.0 . . . . ? C51" C50" C49" C48" 0.0 . . . . ? C49" C48" C53" C52" 0.0 . . . . ? B7A P35A C48A C53A 40.8(4) . . . . ? B7A P35A C48A C49A -142.6(4) . . . . ? B7A P35A C42A C47A -114.8(4) . . . . ? B7A P35A C42A C43A 59.3(4) . . . . ? B7A P35A C36A C37A 26.3(3) . . . . ? B7A P35A C36A C41A -154.4(3) . . . . ? B7A P35A C42" C47" -104.5(4) . . . . ? B7A P35A C42" C43" 74.9(4) . . . . ? B7A P35A C48" C53" -0.6(4) . . . . ? B7A P35A C48" C49" -176.8(3) . . . . ? B7A C8A C20A C21A -144.7(4) . . . . ? B7A C8A C20A C21" -160.7(3) . . . . ? B7A C8A B3A Rh2A 28.3(2) . . . . ? B7A C8A B3A C1A 104.3(2) . . . . ? B7A C8A B3A B4A 142.2(3) . . . . ? B7A C8A B4A C1A 1.5(3) . . . . ? B7A C8A B4A B3A -37.6(2) . . . . ? B7A C8A B4A B9A 103.1(3) . . . . ? B7A C8A B4A B5A 62.8(3) . . . . ? B7A C8A B12A B10A -102.5(3) . . . . ? B7A C8A B12A B9A -143.1(3) . . . . ? B7A C8A B12A B11A -39.3(2) . . . . ? B7A C8A B9A B4A -107.7(3) . . . . ? B7A C8A B9A B12A 34.9(3) . . . . ? B7A C8A B9A B10A -6.0(3) . . . . ? B7A C8A B9A B5A -68.0(3) . . . . ? B7A B3A B4A C8A 32.5(2) . . . . ? B7A B3A B4A C1A -102.2(2) . . . . ? B7A B3A B4A B9A -2.7(3) . . . . ? B7A B3A B4A B5A -66.3(3) . . . . ? B7A B12A B10A B6A -1.9(4) . . . . ? B7A B12A B10A B9A -102.4(3) . . . . ? B7A B12A B10A B11A 39.4(3) . . . . ? B7A B12A B10A B5A -65.3(4) . . . . ? B7A B12A B9A C8A -33.1(3) . . . . ? B7A B12A B9A B4A 0.1(4) . . . . ? B7A B12A B9A B10A 100.8(3) . . . . ? B7A B12A B9A B5A 63.3(4) . . . . ? B7A B12A B11A Rh2A -28.5(2) . . . . ? B7A B12A B11A B6A -96.8(2) . . . . ? B7A B12A B11A B10A -136.8(3) . . . . ? B3A C8A C20A C21A 142.2(4) . . . . ? B3A C8A C20A C21" 126.1(4) . . . . ? B3A C8A B7A Rh2A -28.3(2) . . . . ? B3A C8A B7A P35A 115.0(3) . . . . ? B3A C8A B7A B12A -139.8(3) . . . . ? B3A C8A B7A B11A -101.4(2) . . . . ? B3A C8A B4A C1A 39.1(2) . . . . ? B3A C8A B4A B9A 140.6(3) . . . . ? B3A C8A B4A B5A 100.4(3) . . . . ? B3A C8A B12A B7A 39.1(2) . . . . ? B3A C8A B12A B10A -63.3(3) . . . . ? B3A C8A B12A B9A -104.0(3) . . . . ? B3A C8A B12A B11A -0.1(3) . . . . ? B3A C8A B9A B4A -37.7(3) . . . . ? B3A C8A B9A B12A 104.9(3) . . . . ? B3A C8A B9A B10A 64.0(3) . . . . ? B3A C8A B9A B5A 2.0(4) . . . . ? B3A C1A C13A C14A -104.8(3) . . . . ? B3A C1A B6A Rh2A -44.92(19) . . . . ? B3A C1A B6A B10A 71.7(3) . . . . ? B3A C1A B6A B11A 8.6(3) . . . . ? B3A C1A B6A B5A 107.6(3) . . . . ? B3A C1A B4A C8A -39.0(2) . . . . ? B3A C1A B4A B9A -101.4(3) . . . . ? B3A C1A B4A B5A -139.1(2) . . . . ? B3A C1A B5A B6A -98.3(3) . . . . ? B3A C1A B5A B4A 39.6(2) . . . . ? B3A C1A B5A B10A -61.6(3) . . . . ? B3A C1A B5A B9A 2.1(4) . . . . ? B3A B7A B12A C8A -35.4(2) . . . . ? B3A B7A B12A B10A 62.4(3) . . . . ? B3A B7A B12A B9A -1.9(4) . . . . ? B3A B7A B12A B11A 101.2(3) . . . . ? B3A B7A B11A Rh2A 50.99(18) . . . . ? B3A B7A B11A B6A -0.4(3) . . . . ? B3A B7A B11A B12A -100.1(3) . . . . ? B3A B7A B11A B10A -61.8(3) . . . . ? B3A B4A B9A C8A 34.9(2) . . . . ? B3A B4A B9A B12A 1.7(4) . . . . ? B3A B4A B9A B10A -62.8(3) . . . . ? B3A B4A B9A B5A -99.4(3) . . . . ? B3A B4A B5A C1A -36.0(2) . . . . ? B3A B4A B5A B6A 1.2(3) . . . . ? B3A B4A B5A B10A 64.5(3) . . . . ? B3A B4A B5A B9A 101.8(3) . . . . ? B6A C1A C13A C14A 116.3(3) . . . . ? B6A C1A B3A Rh2A 45.76(19) . . . . ? B6A C1A B3A C8A -68.1(3) . . . . ? B6A C1A B3A B7A -8.6(3) . . . . ? B6A C1A B3A B4A -106.4(3) . . . . ? B6A C1A B4A C8A 60.1(3) . . . . ? B6A C1A B4A B3A 99.1(2) . . . . ? B6A C1A B4A B9A -2.3(3) . . . . ? B6A C1A B4A B5A -40.0(2) . . . . ? B6A C1A B5A B4A 137.9(2) . . . . ? B6A C1A B5A B10A 36.7(3) . . . . ? B6A C1A B5A B9A 100.5(3) . . . . ? B6A B10A B9A C8A -58.7(3) . . . . ? B6A B10A B9A B4A 2.8(3) . . . . ? B6A B10A B9A B12A -98.5(3) . . . . ? B6A B10A B9A B5A 39.5(2) . . . . ? B6A B10A B11A Rh2A 28.5(2) . . . . ? B6A B10A B11A B7A 96.1(3) . . . . ? B6A B10A B11A B12A 133.6(3) . . . . ? B6A B10A B5A C1A -36.6(2) . . . . ? B6A B10A B5A B4A -98.8(3) . . . . ? B6A B10A B5A B9A -135.8(3) . . . . ? B4A C8A C20A C21A 70.0(5) . . . . ? B4A C8A C20A C21" 53.9(5) . . . . ? B4A C8A B7A Rh2A 8.8(3) . . . . ? B4A C8A B7A P35A 152.1(2) . . . . ? B4A C8A B7A B3A 37.1(2) . . . . ? B4A C8A B7A B12A -102.7(3) . . . . ? B4A C8A B7A B11A -64.3(3) . . . . ? B4A C8A B3A Rh2A -114.0(2) . . . . ? B4A C8A B3A C1A -37.9(2) . . . . ? B4A C8A B3A B7A -142.2(3) . . . . ? B4A C8A B12A B7A 107.8(3) . . . . ? B4A C8A B12A B10A 5.3(4) . . . . ? B4A C8A B12A B9A -35.3(3) . . . . ? B4A C8A B12A B11A 68.5(3) . . . . ? B4A C8A B9A B12A 142.5(3) . . . . ? B4A C8A B9A B10A 101.7(3) . . . . ? B4A C8A B9A B5A 39.6(3) . . . . ? B4A C1A C13A C14A -29.7(4) . . . . ? B4A C1A B3A Rh2A 152.1(2) . . . . ? B4A C1A B3A C8A 38.3(2) . . . . ? B4A C1A B3A B7A 97.8(3) . . . . ? B4A C1A B6A Rh2A -112.6(2) . . . . ? B4A C1A B6A B10A 4.0(3) . . . . ? B4A C1A B6A B11A -59.2(3) . . . . ? B4A C1A B6A B5A 39.9(2) . . . . ? B4A C1A B5A B6A -137.9(2) . . . . ? B4A C1A B5A B10A -101.2(3) . . . . ? B4A C1A B5A B9A -37.5(3) . . . . ? B4A B9A B5A C1A 36.8(2) . . . . ? B4A B9A B5A B6A 99.7(3) . . . . ? B4A B9A B5A B10A 138.8(3) . . . . ? B12A C8A C20A C21A -73.6(5) . . . . ? B12A C8A C20A C21" -89.6(4) . . . . ? B12A C8A B7A Rh2A 111.5(3) . . . . ? B12A C8A B7A P35A -105.2(3) . . . . ? B12A C8A B7A B3A 139.8(3) . . . . ? B12A C8A B7A B11A 38.4(2) . . . . ? B12A C8A B3A Rh2A -9.9(3) . . . . ? B12A C8A B3A C1A 66.2(3) . . . . ? B12A C8A B3A B7A -38.1(2) . . . . ? B12A C8A B3A B4A 104.1(3) . . . . ? B12A C8A B4A C1A -66.4(3) . . . . ? B12A C8A B4A B3A -105.5(3) . . . . ? B12A C8A B4A B9A 35.1(3) . . . . ? B12A C8A B4A B5A -5.1(3) . . . . ? B12A C8A B9A B4A -142.5(3) . . . . ? B12A C8A B9A B10A -40.8(3) . . . . ? B12A C8A B9A B5A -102.9(3) . . . . ? B12A B7A B3A Rh2A -116.3(2) . . . . ? B12A B7A B3A C8A 35.7(2) . . . . ? B12A B7A B3A C1A -57.7(3) . . . . ? B12A B7A B3A B4A 2.8(3) . . . . ? B12A B7A B11A Rh2A 151.1(2) . . . . ? B12A B7A B11A B6A 99.7(3) . . . . ? B12A B7A B11A B10A 38.3(3) . . . . ? B12A B10A B9A C8A 39.8(2) . . . . ? B12A B10A B9A B4A 101.4(3) . . . . ? B12A B10A B9A B5A 138.0(3) . . . . ? B12A B10A B11A Rh2A -105.1(3) . . . . ? B12A B10A B11A B7A -37.5(2) . . . . ? B12A B10A B11A B6A -133.6(3) . . . . ? B12A B10A B5A C1A 62.5(3) . . . . ? B12A B10A B5A B6A 99.2(3) . . . . ? B12A B10A B5A B4A 0.4(4) . . . . ? B12A B10A B5A B9A -36.6(3) . . . . ? B12A B9A B5A C1A -64.0(3) . . . . ? B12A B9A B5A B6A -1.1(3) . . . . ? B12A B9A B5A B4A -100.8(3) . . . . ? B12A B9A B5A B10A 38.1(3) . . . . ? B10A B6A B11A Rh2A -151.9(2) . . . . ? B10A B6A B11A B7A -101.3(3) . . . . ? B10A B6A B11A B12A -40.7(2) . . . . ? B10A B6A B5A C1A 139.1(3) . . . . ? B10A B6A B5A B4A 102.5(3) . . . . ? B10A B6A B5A B9A 39.4(2) . . . . ? B10A B12A B9A C8A -133.9(3) . . . . ? B10A B12A B9A B4A -100.7(3) . . . . ? B10A B12A B9A B5A -37.5(3) . . . . ? B10A B12A B11A Rh2A 108.4(2) . . . . ? B10A B12A B11A B7A 136.8(3) . . . . ? B10A B12A B11A B6A 40.1(2) . . . . ? B10A B9A B5A C1A -102.1(3) . . . . ? B10A B9A B5A B6A -39.2(2) . . . . ? B10A B9A B5A B4A -138.8(3) . . . . ? B9A C8A C20A C21A -1.7(5) . . . . ? B9A C8A C20A C21" -17.8(5) . . . . ? B9A C8A B7A Rh2A 76.8(3) . . . . ? B9A C8A B7A P35A -139.9(2) . . . . ? B9A C8A B7A B3A 105.1(3) . . . . ? B9A C8A B7A B12A -34.7(3) . . . . ? B9A C8A B7A B11A 3.7(3) . . . . ? B9A C8A B3A Rh2A -76.8(3) . . . . ? B9A C8A B3A C1A -0.7(3) . . . . ? B9A C8A B3A B7A -105.1(3) . . . . ? B9A C8A B3A B4A 37.2(3) . . . . ? B9A C8A B4A C1A -101.6(3) . . . . ? B9A C8A B4A B3A -140.6(3) . . . . ? B9A C8A B4A B5A -40.2(3) . . . . ? B9A C8A B12A B7A 143.1(3) . . . . ? B9A C8A B12A B10A 40.6(3) . . . . ? B9A C8A B12A B11A 103.8(3) . . . . ? B9A B4A B5A C1A -137.7(3) . . . . ? B9A B4A B5A B6A -100.5(3) . . . . ? B9A B4A B5A B10A -37.2(3) . . . . ? B9A B12A B10A B6A 100.6(3) . . . . ? B9A B12A B10A B11A 141.8(3) . . . . ? B9A B12A B10A B5A 37.1(3) . . . . ? B9A B12A B11A Rh2A 73.4(3) . . . . ? B9A B12A B11A B7A 101.9(3) . . . . ? B9A B12A B11A B6A 5.1(3) . . . . ? B9A B12A B11A B10A -35.0(3) . . . . ? B9A B10A B11A Rh2A -71.4(3) . . . . ? B9A B10A B11A B7A -3.7(4) . . . . ? B9A B10A B11A B6A -99.8(3) . . . . ? B9A B10A B11A B12A 33.8(3) . . . . ? B9A B10A B5A C1A 99.2(3) . . . . ? B9A B10A B5A B6A 135.8(3) . . . . ? B9A B10A B5A B4A 37.0(2) . . . . ? B3 C1 C13 C14 -96.5(3) . . . . ? B3 C1 B4 C8 -39.1(2) . . . . ? B3 C1 B4 B5 -139.6(3) . . . . ? B3 C1 B4 B9 -102.4(3) . . . . ? B3 C1 B5 B4 39.4(2) . . . . ? B3 C1 B5 B6 -98.3(3) . . . . ? B3 C1 B5 B9 1.9(3) . . . . ? B3 C1 B5 B10 -61.3(3) . . . . ? B3 C1 B6 Rh2 -44.14(18) . . . . ? B3 C1 B6 B5 108.0(3) . . . . ? B3 C1 B6 B10 71.9(3) . . . . ? B3 C1 B6 B11 9.1(3) . . . . ? B3 C8 C20 C21 148.4(3) . . . . ? B3 C8 B4 C1 38.2(2) . . . . ? B3 C8 B4 B5 99.7(2) . . . . ? B3 C8 B4 B9 139.5(2) . . . . ? B3 C8 B7 Rh2 -28.18(19) . . . . ? B3 C8 B7 P35 117.0(3) . . . . ? B3 C8 B7 B11 -101.0(2) . . . . ? B3 C8 B7 B12 -139.8(2) . . . . ? B3 C8 B9 B4 -38.6(2) . . . . ? B3 C8 B9 B5 1.0(3) . . . . ? B3 C8 B9 B10 63.6(3) . . . . ? B3 C8 B9 B12 105.1(2) . . . . ? B3 C8 B12 B7 38.9(2) . . . . ? B3 C8 B12 B9 -103.2(2) . . . . ? B3 C8 B12 B10 -62.4(3) . . . . ? B3 C8 B12 B11 0.4(3) . . . . ? B3 B4 B5 C1 -35.0(2) . . . . ? B3 B4 B5 B6 2.1(3) . . . . ? B3 B4 B5 B9 103.0(3) . . . . ? B3 B4 B5 B10 65.2(3) . . . . ? B3 B4 B9 C8 36.5(2) . . . . ? B3 B4 B9 B5 -98.1(3) . . . . ? B3 B4 B9 B10 -60.2(3) . . . . ? B3 B4 B9 B12 4.1(3) . . . . ? B3 B7 B11 Rh2 51.07(17) . . . . ? B3 B7 B11 B6 -1.1(3) . . . . ? B3 B7 B11 B10 -62.5(3) . . . . ? B3 B7 B11 B12 -101.1(2) . . . . ? B3 B7 B12 C8 -35.9(2) . . . . ? B3 B7 B12 B9 -1.6(3) . . . . ? B3 B7 B12 B10 61.3(3) . . . . ? B3 B7 B12 B11 100.5(2) . . . . ? B4 C1 C13 C14 -21.1(4) . . . . ? B4 C1 B3 Rh2 151.3(2) . . . . ? B4 C1 B3 C8 37.4(2) . . . . ? B4 C1 B3 B7 96.7(2) . . . . ? B4 C1 B5 B6 -137.7(3) . . . . ? B4 C1 B5 B9 -37.5(2) . . . . ? B4 C1 B5 B10 -100.7(3) . . . . ? B4 C1 B6 Rh2 -112.4(2) . . . . ? B4 C1 B6 B5 39.8(2) . . . . ? B4 C1 B6 B10 3.7(3) . . . . ? B4 C1 B6 B11 -59.1(3) . . . . ? B4 C8 C20 C21 76.9(3) . . . . ? B4 C8 B3 Rh2 -115.0(2) . . . . ? B4 C8 B3 C1 -37.8(2) . . . . ? B4 C8 B3 B7 -142.8(2) . . . . ? B4 C8 B7 Rh2 8.4(3) . . . . ? B4 C8 B7 P35 153.6(2) . . . . ? B4 C8 B7 B3 36.5(2) . . . . ? B4 C8 B7 B11 -64.5(3) . . . . ? B4 C8 B7 B12 -103.2(3) . . . . ? B4 C8 B9 B5 39.6(2) . . . . ? B4 C8 B9 B10 102.2(3) . . . . ? B4 C8 B9 B12 143.7(2) . . . . ? B4 C8 B12 B7 107.9(2) . . . . ? B4 C8 B12 B9 -34.3(2) . . . . ? B4 C8 B12 B10 6.6(3) . . . . ? B4 C8 B12 B11 69.3(3) . . . . ? B4 B3 B7 Rh2 120.6(2) . . . . ? B4 B3 B7 P35 -144.6(2) . . . . ? B4 B3 B7 C8 -31.8(2) . . . . ? B4 B3 B7 B11 67.7(3) . . . . ? B4 B3 B7 B12 4.0(3) . . . . ? B4 B5 B6 Rh2 -5.4(3) . . . . ? B4 B5 B6 C1 -36.9(2) . . . . ? B4 B5 B6 B10 101.7(3) . . . . ? B4 B5 B6 B11 66.9(3) . . . . ? B4 B5 B9 C8 -38.6(2) . . . . ? B4 B5 B9 B10 -137.7(2) . . . . ? B4 B5 B9 B12 -100.4(3) . . . . ? B4 B5 B10 B6 -98.9(3) . . . . ? B4 B5 B10 B9 37.9(2) . . . . ? B4 B5 B10 B11 -62.7(3) . . . . ? B4 B5 B10 B12 1.4(3) . . . . ? B4 B9 B10 B5 -37.8(2) . . . . ? B4 B9 B10 B6 1.2(3) . . . . ? B4 B9 B10 B11 66.1(3) . . . . ? B4 B9 B10 B12 101.2(3) . . . . ? B4 B9 B12 C8 31.9(2) . . . . ? B4 B9 B12 B7 -1.5(3) . . . . ? B4 B9 B12 B10 -100.9(3) . . . . ? B4 B9 B12 B11 -65.7(3) . . . . ? B5 C1 C13 C14 49.8(4) . . . . ? B5 C1 B3 Rh2 112.6(2) . . . . ? B5 C1 B3 C8 -1.2(3) . . . . ? B5 C1 B3 B4 -38.7(2) . . . . ? B5 C1 B3 B7 58.0(3) . . . . ? B5 C1 B4 C8 100.4(3) . . . . ? B5 C1 B4 B3 139.6(3) . . . . ? B5 C1 B4 B9 37.2(2) . . . . ? B5 C1 B6 Rh2 -152.2(2) . . . . ? B5 C1 B6 B10 -36.1(2) . . . . ? B5 C1 B6 B11 -98.9(3) . . . . ? B5 B4 B9 C8 134.6(2) . . . . ? B5 B4 B9 B10 37.9(2) . . . . ? B5 B4 B9 B12 102.3(3) . . . . ? B5 B6 B10 B9 -38.4(2) . . . . ? B5 B6 B10 B11 -141.1(3) . . . . ? B5 B6 B10 B12 -101.3(3) . . . . ? B5 B6 B11 Rh2 -117.8(2) . . . . ? B5 B6 B11 B7 -66.4(3) . . . . ? B5 B6 B11 B10 34.5(2) . . . . ? B5 B6 B11 B12 -4.7(3) . . . . ? B5 B9 B10 B6 39.0(2) . . . . ? B5 B9 B10 B11 103.9(3) . . . . ? B5 B9 B10 B12 139.0(3) . . . . ? B5 B9 B12 C8 95.7(3) . . . . ? B5 B9 B12 B7 62.2(3) . . . . ? B5 B9 B12 B10 -37.1(2) . . . . ? B5 B9 B12 B11 -1.9(3) . . . . ? B5 B10 B11 Rh2 -7.6(3) . . . . ? B5 B10 B11 B6 -36.0(2) . . . . ? B5 B10 B11 B7 60.5(3) . . . . ? B5 B10 B11 B12 99.0(3) . . . . ? B5 B10 B12 C8 -4.7(3) . . . . ? B5 B10 B12 B7 -65.5(3) . . . . ? B5 B10 B12 B9 36.5(2) . . . . ? B5 B10 B12 B11 -104.7(3) . . . . ? B6 C1 C13 C14 122.8(3) . . . . ? B6 C1 B3 Rh2 45.02(19) . . . . ? B6 C1 B3 C8 -68.8(2) . . . . ? B6 C1 B3 B4 -106.3(2) . . . . ? B6 C1 B3 B7 -9.6(3) . . . . ? B6 C1 B4 C8 60.2(3) . . . . ? B6 C1 B4 B3 99.3(2) . . . . ? B6 C1 B4 B5 -40.2(2) . . . . ? B6 C1 B4 B9 -3.0(3) . . . . ? B6 C1 B5 B4 137.7(3) . . . . ? B6 C1 B5 B9 100.2(3) . . . . ? B6 C1 B5 B10 37.0(2) . . . . ? B6 B5 B9 C8 60.6(3) . . . . ? B6 B5 B9 B4 99.2(3) . . . . ? B6 B5 B9 B10 -38.5(2) . . . . ? B6 B5 B9 B12 -1.1(3) . . . . ? B6 B5 B10 B9 136.7(3) . . . . ? B6 B5 B10 B11 36.2(2) . . . . ? B6 B5 B10 B12 100.2(3) . . . . ? B6 B10 B11 Rh2 28.4(2) . . . . ? B6 B10 B11 B7 96.5(2) . . . . ? B6 B10 B11 B12 135.1(2) . . . . ? B6 B10 B12 C8 59.6(3) . . . . ? B6 B10 B12 B7 -1.3(3) . . . . ? B6 B10 B12 B9 100.8(3) . . . . ? B6 B10 B12 B11 -40.4(2) . . . . ? B6 B11 B12 C8 -59.4(3) . . . . ? B6 B11 B12 B7 -97.0(2) . . . . ? B6 B11 B12 B9 4.1(3) . . . . ? B6 B11 B12 B10 39.0(2) . . . . ? B7 P35 C36 C37 18.2(3) . . . . ? B7 P35 C36 C41 -160.5(3) . . . . ? B7 P35 C42 C43 72.8(3) . . . . ? B7 P35 C42 C47 -98.7(3) . . . . ? B7 P35 C48 C49 172.2(2) . . . . ? B7 P35 C48 C53 -11.4(3) . . . . ? B7 C8 C20 C21 -138.1(3) . . . . ? B7 C8 B3 Rh2 27.85(19) . . . . ? B7 C8 B3 C1 105.0(2) . . . . ? B7 C8 B3 B4 142.8(2) . . . . ? B7 C8 B4 C1 1.5(3) . . . . ? B7 C8 B4 B3 -36.7(2) . . . . ? B7 C8 B4 B5 63.0(3) . . . . ? B7 C8 B4 B9 102.8(3) . . . . ? B7 C8 B9 B4 -107.7(2) . . . . ? B7 C8 B9 B5 -68.1(3) . . . . ? B7 C8 B9 B10 -5.5(3) . . . . ? B7 C8 B9 B12 36.0(2) . . . . ? B7 C8 B12 B9 -142.1(2) . . . . ? B7 C8 B12 B10 -101.3(2) . . . . ? B7 C8 B12 B11 -38.5(2) . . . . ? B7 B3 B4 C1 -103.4(2) . . . . ? B7 B3 B4 C8 31.8(2) . . . . ? B7 B3 B4 B5 -68.0(3) . . . . ? B7 B3 B4 B9 -5.0(3) . . . . ? B7 B11 B12 C8 37.6(2) . . . . ? B7 B11 B12 B9 101.0(3) . . . . ? B7 B11 B12 B10 136.0(3) . . . . ? B9 C8 C20 C21 6.8(4) . . . . ? B9 C8 B3 Rh2 -77.1(3) . . . . ? B9 C8 B3 C1 0.1(3) . . . . ? B9 C8 B3 B4 37.9(2) . . . . ? B9 C8 B3 B7 -104.9(2) . . . . ? B9 C8 B4 C1 -101.3(2) . . . . ? B9 C8 B4 B3 -139.5(2) . . . . ? B9 C8 B4 B5 -39.9(2) . . . . ? B9 C8 B7 Rh2 76.2(3) . . . . ? B9 C8 B7 P35 -138.6(2) . . . . ? B9 C8 B7 B3 104.3(2) . . . . ? B9 C8 B7 B11 3.3(3) . . . . ? B9 C8 B7 B12 -35.4(2) . . . . ? B9 C8 B12 B7 142.1(2) . . . . ? B9 C8 B12 B10 40.8(2) . . . . ? B9 C8 B12 B11 103.6(3) . . . . ? B9 B4 B5 C1 -137.9(3) . . . . ? B9 B4 B5 B6 -100.9(3) . . . . ? B9 B4 B5 B10 -37.7(2) . . . . ? B9 B5 B6 Rh2 -68.7(3) . . . . ? B9 B5 B6 C1 -100.1(3) . . . . ? B9 B5 B6 B10 38.4(2) . . . . ? B9 B5 B6 B11 3.7(3) . . . . ? B9 B5 B10 B6 -136.7(3) . . . . ? B9 B5 B10 B11 -100.6(3) . . . . ? B9 B5 B10 B12 -36.5(2) . . . . ? B9 B10 B11 Rh2 -71.7(3) . . . . ? B9 B10 B11 B6 -100.1(3) . . . . ? B9 B10 B11 B7 -3.6(3) . . . . ? B9 B10 B11 B12 35.0(2) . . . . ? B9 B10 B12 C8 -41.2(2) . . . . ? B9 B10 B12 B7 -102.0(3) . . . . ? B9 B10 B12 B11 -141.2(3) . . . . ? B10 B5 B6 Rh2 -107.1(3) . . . . ? B10 B5 B6 C1 -138.5(3) . . . . ? B10 B5 B6 B11 -34.8(2) . . . . ? B10 B5 B9 C8 99.1(2) . . . . ? B10 B5 B9 B4 137.7(2) . . . . ? B10 B5 B9 B12 37.4(2) . . . . ? B10 B6 B11 Rh2 -152.3(2) . . . . ? B10 B6 B11 B7 -100.9(2) . . . . ? B10 B6 B11 B12 -39.2(2) . . . . ? B10 B9 B12 C8 132.9(2) . . . . ? B10 B9 B12 B7 99.4(3) . . . . ? B10 B9 B12 B11 35.3(2) . . . . ? B10 B11 B12 C8 -98.4(3) . . . . ? B10 B11 B12 B7 -136.0(3) . . . . ? B10 B11 B12 B9 -35.0(2) . . . . ? B11 B6 B10 B5 141.1(3) . . . . ? B11 B6 B10 B9 102.7(3) . . . . ? B11 B6 B10 B12 39.9(2) . . . . ? B11 B7 B12 C8 -136.4(2) . . . . ? B11 B7 B12 B9 -102.1(3) . . . . ? B11 B7 B12 B10 -39.2(2) . . . . ? B11 B10 B12 C8 100.0(2) . . . . ? B11 B10 B12 B7 39.2(2) . . . . ? B11 B10 B12 B9 141.2(3) . . . . ? B12 C8 C20 C21 -64.7(4) . . . . ? B12 C8 B3 Rh2 -10.6(3) . . . . ? B12 C8 B3 C1 66.6(3) . . . . ? B12 C8 B3 B4 104.4(3) . . . . ? B12 C8 B3 B7 -38.4(2) . . . . ? B12 C8 B4 C1 -67.3(3) . . . . ? B12 C8 B4 B3 -105.5(2) . . . . ? B12 C8 B4 B5 -5.8(3) . . . . ? B12 C8 B4 B9 34.0(2) . . . . ? B12 C8 B7 Rh2 111.6(2) . . . . ? B12 C8 B7 P35 -103.2(3) . . . . ? B12 C8 B7 B3 139.8(2) . . . . ? B12 C8 B7 B11 38.8(2) . . . . ? B12 C8 B9 B4 -143.7(2) . . . . ? B12 C8 B9 B5 -104.1(3) . . . . ? B12 C8 B9 B10 -41.5(2) . . . . ? B12 B7 B11 Rh2 152.2(2) . . . . ? B12 B7 B11 B6 100.1(2) . . . . ? B12 B7 B11 B10 38.6(2) . . . . ? B12 B9 B10 B5 -139.0(3) . . . . ? B12 B9 B10 B6 -100.1(3) . . . . ? B12 B9 B10 B11 -35.1(2) . . . . ? B12 B10 B11 Rh2 -106.7(2) . . . . ? B12 B10 B11 B6 -135.1(2) . . . . ? B12 B10 B11 B7 -38.6(2) . . . . ? B11A B7A B3A Rh2A -53.0(2) . . . . ? B11A B7A B3A C8A 99.0(3) . . . . ? B11A B7A B3A C1A 5.6(3) . . . . ? B11A B7A B3A B4A 66.1(3) . . . . ? B11A B7A B12A C8A -136.6(3) . . . . ? B11A B7A B12A B10A -38.8(3) . . . . ? B11A B7A B12A B9A -103.1(3) . . . . ? B11A B6A B10A B12A 40.4(3) . . . . ? B11A B6A B10A B9A 101.8(3) . . . . ? B11A B6A B10A B5A 140.9(3) . . . . ? B11A B6A B5A C1A 104.0(2) . . . . ? B11A B6A B5A B4A 67.3(3) . . . . ? B11A B6A B5A B10A -35.1(2) . . . . ? B11A B6A B5A B9A 4.3(3) . . . . ? B11A B12A B10A B6A -41.2(3) . . . . ? B11A B12A B10A B9A -141.8(3) . . . . ? B11A B12A B10A B5A -104.7(3) . . . . ? B11A B12A B9A C8A -99.0(3) . . . . ? B11A B12A B9A B4A -65.8(3) . . . . ? B11A B12A B9A B10A 34.9(3) . . . . ? B11A B12A B9A B5A -2.6(4) . . . . ? B11A B10A B9A C8A 5.8(3) . . . . ? B11A B10A B9A B4A 67.3(3) . . . . ? B11A B10A B9A B12A -34.1(3) . . . . ? B11A B10A B9A B5A 103.9(3) . . . . ? B11A B10A B5A C1A -0.4(4) . . . . ? B11A B10A B5A B6A 36.2(3) . . . . ? B11A B10A B5A B4A -62.5(4) . . . . ? B11A B10A B5A B9A -99.6(3) . . . . ? B5A C1A C13A C14A 43.1(4) . . . . ? B5A C1A B3A Rh2A 112.9(2) . . . . ? B5A C1A B3A C8A -0.9(3) . . . . ? B5A C1A B3A B7A 58.6(3) . . . . ? B5A C1A B3A B4A -39.2(2) . . . . ? B5A C1A B6A Rh2A -152.5(2) . . . . ? B5A C1A B6A B10A -35.9(2) . . . . ? B5A C1A B6A B11A -99.0(3) . . . . ? B5A C1A B4A C8A 100.1(3) . . . . ? B5A C1A B4A B3A 139.1(2) . . . . ? B5A C1A B4A B9A 37.7(2) . . . . ? B5A B6A B10A B12A -100.5(3) . . . . ? B5A B6A B10A B9A -39.1(2) . . . . ? B5A B6A B10A B11A -140.9(3) . . . . ? B5A B6A B11A Rh2A -117.0(2) . . . . ? B5A B6A B11A B7A -66.3(3) . . . . ? B5A B6A B11A B12A -5.7(3) . . . . ? B5A B6A B11A B10A 35.0(2) . . . . ? B5A B4A B9A C8A 134.4(3) . . . . ? B5A B4A B9A B12A 101.1(3) . . . . ? B5A B4A B9A B10A 36.6(2) . . . . ? B5A B10A B9A C8A -98.2(3) . . . . ? B5A B10A B9A B4A -36.6(2) . . . . ? B5A B10A B9A B12A -138.0(3) . . . . ? B5A B10A B11A Rh2A -7.6(4) . . . . ? B5A B10A B11A B7A 60.1(4) . . . . ? B5A B10A B11A B6A -36.0(3) . . . . ? B5A B10A B11A B12A 97.6(3) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.326 -0.782 -0.925 2376.2 674.1 '4 Et2O'