#------------------------------------------------------------------------------ #$Date: 2024-10-24 01:06:42 +0300 (Thu, 24 Oct 2024) $ #$Revision: 295596 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572928.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_1572928 loop_ _publ_author_name 'Husbands, David R.' 'Tanner, Theo' 'Whitwood, Adrian C.' 'Hodnett, Neil S.' 'Wheelhouse, Katherine M. P.' 'Fairlamb, Ian J. S.' _publ_section_title ; The ubiquitous P(o-tol)3 ligand promotes formation of catalytically-active higher order palladacyclic clusters ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC05346J _journal_year 2024 _chemical_formula_moiety 'C63 H60 B2 F O5 P3 Pd4, 1[C4H8O]' _chemical_formula_sum 'C63 H60 B2 F O5 P3 Pd4' _chemical_formula_weight 1456.24 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-11-14 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2023-11-17 deposited with the CCDC. 2024-10-15 downloaded from the CCDC. ; _cell_angle_alpha 79.7260(10) _cell_angle_beta 74.1320(10) _cell_angle_gamma 63.091(2) _cell_formula_units_Z 2 _cell_length_a 15.0801(3) _cell_length_b 15.0825(3) _cell_length_c 16.2726(2) _cell_measurement_reflns_used 15726 _cell_measurement_temperature 110.00(10) _cell_measurement_theta_max 76.1230 _cell_measurement_theta_min 3.5570 _cell_volume 3168.19(11) _computing_cell_refinement 'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro system (CCD 43.95a 64-bit (release 03-11-2023))' _computing_data_reduction 'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 110.00(10) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -84.00 -9.00 0.50 4.00 -- -48.64 118.00 57.00 150 2 \w -102.00 -76.00 0.50 4.00 -- -48.64 160.00-149.00 52 3 \w -106.00 -51.00 0.50 4.00 -- -48.64-160.00 178.00 110 4 \w 40.00 66.00 0.50 4.00 -- 48.64-118.00 -28.00 52 5 \w 72.00 97.00 0.50 4.00 -- 48.64 160.00-149.00 50 6 \w 55.00 102.00 0.50 4.00 -- 48.64-160.00 178.00 94 7 \w 91.00 116.00 0.50 16.00 -- 107.75 160.00-149.00 50 8 \w 113.00 139.00 0.50 16.00 -- 107.75 118.00 57.00 52 9 \w 56.00 82.00 0.50 16.00 -- 107.75-118.00 -28.00 52 10 \w 107.00 134.00 0.50 16.00 -- 107.75-160.00 178.00 54 11 \w -56.00 26.00 0.50 4.00 -- -48.64 19.00 -30.00 164 12 \w -109.00 -83.00 0.50 4.00 -- -48.64-125.00 60.00 52 13 \w -107.00 -74.00 0.50 4.00 -- -48.64-125.00-120.00 66 14 \w -108.00 -82.00 0.50 4.00 -- -48.64-125.00 0.00 52 15 \w -120.00 -26.00 0.50 4.00 -- -48.64 -77.00 0.00 188 16 \w -117.00 -41.00 0.50 4.00 -- -48.64 -37.00-180.00 152 17 \w 107.00 178.00 0.50 16.00 -- 107.75 125.00-150.00 142 18 \w 38.00 103.00 0.50 16.00 -- 107.75 -99.00 -30.00 130 19 \w 37.00 106.00 0.50 16.00 -- 107.75 -99.00 150.00 138 20 \w 95.00 177.00 0.50 16.00 -- 107.75 19.00 -60.00 164 21 \w 35.00 123.00 0.50 16.00 -- 107.75 -77.00 150.00 176 22 \w 84.00 120.00 0.50 16.00 -- 107.75 -37.00 -60.00 72 23 \w 50.00 93.00 0.50 16.00 -- 107.75 -57.00 -30.00 86 24 \w 32.00 120.00 0.50 16.00 -- 107.75 -19.00 120.00 176 25 \w 49.00 119.00 0.50 16.00 -- 107.75 -19.00-180.00 140 26 \w 35.00 63.00 0.50 16.00 -- 107.75 -37.00 -60.00 56 27 \w 38.00 107.00 0.50 16.00 -- 107.75-125.00 120.00 138 28 \w 65.00 90.00 0.50 16.00 -- 107.75 -99.00-120.00 50 29 \w 118.00 144.00 0.50 16.00 -- 107.75 125.00 -90.00 52 30 \w 41.00 106.00 0.50 16.00 -- 107.75 -99.00 0.00 130 31 \w 78.00 119.00 0.50 16.00 -- 107.75 -37.00 120.00 82 32 \w 49.00 106.00 0.50 16.00 -- 107.75 -99.00 -90.00 114 33 \w 95.00 173.00 0.50 16.00 -- 107.75 19.00 0.00 156 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0477331000 _diffrn_orient_matrix_UB_12 0.0239919000 _diffrn_orient_matrix_UB_13 0.0945465000 _diffrn_orient_matrix_UB_21 0.1008811000 _diffrn_orient_matrix_UB_22 -0.0756687000 _diffrn_orient_matrix_UB_23 0.0244857000 _diffrn_orient_matrix_UB_31 0.0365288000 _diffrn_orient_matrix_UB_32 0.0829007000 _diffrn_orient_matrix_UB_33 -0.0137058000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0394 _diffrn_reflns_av_unetI/netI 0.0407 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 1.000 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 36300 _diffrn_reflns_point_group_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 1.000 _diffrn_reflns_theta_full 67.076 _diffrn_reflns_theta_max 67.076 _diffrn_reflns_theta_min 3.568 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 10.116 _exptl_absorpt_correction_T_max 0.785 _exptl_absorpt_correction_T_min 0.542 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour 'clear orange' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.527 _exptl_crystal_description irregular _exptl_crystal_F_000 1452 _exptl_crystal_recrystallization_method 'THF/pentane slow vapour diffusion' _exptl_crystal_size_max 0.104 _exptl_crystal_size_mid 0.067 _exptl_crystal_size_min 0.044 _refine_diff_density_max 1.341 _refine_diff_density_min -0.537 _refine_diff_density_rms 0.074 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 862 _refine_ls_number_reflns 11292 _refine_ls_number_restraints 103 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0469 _refine_ls_R_factor_gt 0.0376 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+1.2288P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1006 _refine_ls_wR_factor_ref 0.1056 _reflns_Friedel_coverage 0.000 _reflns_number_gt 9231 _reflns_number_total 11292 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05346j3.cif _cod_data_source_block ijsf23078 _cod_database_code 1572928 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C67 H66 B2 F1 O6 P3 Pd4' _chemical_oxdiff_usercomment 'David Husbands DRH-03-32-2' _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 0.665 _shelx_estimated_absorpt_t_min 0.419 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances C14B-C13B \\sim C14A-C13A with sigma of 0.01 3. Uiso/Uaniso restraints and constraints Uanis(C56A) \\sim Ueq, Uanis(C56B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(C12B) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C11A) \\sim Ueq, Uanis(C11B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1 Uanis(C8B) \\sim Ueq, Uanis(C8A) \\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04 Uanis(C57B) \\sim Ueq, Uanis(C57A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(F1B) \\sim Ueq, Uanis(F1A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C56B) = Uanis(C56A) Uanis(C33B) = Uanis(C33A) Uanis(C14B) = Uanis(C14A) Uanis(C13A) = Uanis(C13B) Uanis(C8A) = Uanis(C8B) Uanis(C49A) = Uanis(C49B) Uanis(C48A) = Uanis(C48B) Uanis(C9A) = Uanis(C9B) Uanis(C10A) = Uanis(C10B) Uanis(C43A) = Uanis(C43B) Uanis(C44A) = Uanis(C44B) Uanis(C11A) = Uanis(C11B) Uanis(C12A) = Uanis(C12B) Uanis(C45A) = Uanis(C45B) Uanis(C46A) = Uanis(C46B) Uanis(C47A) = Uanis(C47B) Uanis(C55A) = Uanis(C55B) Uanis(C54B) = Uanis(C54A) Uanis(C53A) = Uanis(C53B) Uanis(C52B) = Uanis(C52A) Uanis(C51A) = Uanis(C51B) Uanis(C50A) = Uanis(C50B) Uanis(C63A) = Uanis(C63B) Uanis(C62A) = Uanis(C62B) Uanis(C57A) = Uanis(C57B) Uanis(C58A) = Uanis(C58B) Uanis(C59A) = Uanis(C59B) Uanis(C60A) = Uanis(C60B) Uanis(C61B) = Uanis(C61A) Uanis(C28A) = Uanis(C28B) Uanis(C22B) = Uanis(C22A) Uanis(C23A) = Uanis(C23B) Uanis(C24B) = Uanis(C24A) Uanis(C26A) = Uanis(C26B) Uanis(C27A) = Uanis(C27B) Uanis(C25A) = Uanis(C25B) Uanis(F1B) = Uanis(F1A) Uanis(C42A) = Uanis(C42B) Uanis(C41A) = Uanis(C41B) Uanis(C40A) = Uanis(C40B) Uanis(C39A) = Uanis(C39B) Uanis(C38A) = Uanis(C38B) Uanis(C37A) = Uanis(C37B) Uanis(C36B) = Uanis(C36A) Uanis(C35B) = Uanis(C35A) Uanis(C34B) = Uanis(C34A) Uanis(C29B) = Uanis(C29A) Uanis(C30B) = Uanis(C30A) Uanis(C31B) = Uanis(C31A) Uanis(C32B) = Uanis(C32A) Uanis(C33A) = Uanis(C33B) Uanis(C21B) = Uanis(C21A) Uanis(C15A) = Uanis(C15B) Uanis(C16A) = Uanis(C20B) Uanis(C17A) = Uanis(C19B) Uanis(C18A) = Uanis(C18B) Uanis(C19A) = Uanis(C17B) Uanis(C20A) = Uanis(C16B) 4. Others Fixed Sof: C8A(0.5) C9A(0.5) H9A(0.5) C10A(0.5) H10A(0.5) C11A(0.5) H11A(0.5) C12A(0.5) H12A(0.5) C13A(0.5) C14A(0.5) H14A(0.5) H14B(0.5) H14C(0.5) C15A(0.5) C16A(0.5) H16A(0.5) C17A(0.5) H17A(0.5) C18A(0.5) H18A(0.5) C19A(0.5) H19A(0.5) C20A(0.5) C21A(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22A(0.5) C23A(0.5) H23A(0.5) C24A(0.5) H24A(0.5) C25A(0.5) H25A(0.5) C26A(0.5) H26A(0.5) C27A(0.5) C28A(0.5) H28A(0.5) H28B(0.5) C29A(0.5) C30A(0.5) H30A(0.5) C31A(0.5) H31A(0.5) C32A(0.5) H32A(0.5) C33A(0.5) H33A(0.5) C34A(0.5) C35A(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36A(0.5) C37A(0.5) H37A(0.5) C38A(0.5) H38A(0.5) C39A(0.5) H39A(0.5) C40A(0.5) H40A(0.5) C41A(0.5) C42A(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C43A(0.5) C44A(0.5) H44A(0.5) C45A(0.5) H45A(0.5) C46A(0.5) H46A(0.5) C47A(0.5) H47A(0.5) C48A(0.5) C49A(0.5) H49A(0.5) H49B(0.5) C50A(0.5) C51A(0.5) H51A(0.5) C52A(0.5) H52A(0.5) C53A(0.5) H53A(0.5) C54A(0.5) H54A(0.5) C55A(0.5) C56A(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C57A(0.5) C58A(0.5) H58A(0.5) C59A(0.5) H59A(0.5) C60A(0.5) H60A(0.5) C61A(0.5) H61A(0.5) C62A(0.5) C63A(0.5) H63A(0.5) H63B(0.5) H63C(0.5) F1A(0.5) P2A(0.5) P3A(0.5) Pd2A(0.5) Pd3A(0.5) C8B(0.5) C9B(0.5) H9B(0.5) C10B(0.5) H10B(0.5) C11B(0.5) H11B(0.5) C12B(0.5) H12B(0.5) C13B(0.5) C14B(0.5) H14D(0.5) H14E(0.5) H14F(0.5) C15B(0.5) C16B(0.5) H16B(0.5) C17B(0.5) H17B(0.5) C18B(0.5) H18B(0.5) C19B(0.5) H19B(0.5) C20B(0.5) C21B(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C22B(0.5) C23B(0.5) H23B(0.5) C24B(0.5) H24B(0.5) C25B(0.5) H25B(0.5) C26B(0.5) H26B(0.5) C27B(0.5) C28B(0.5) H28C(0.5) H28D(0.5) C29B(0.5) C30B(0.5) H30B(0.5) C31B(0.5) H31B(0.5) C32B(0.5) H32B(0.5) C33B(0.5) H33B(0.5) C34B(0.5) C35B(0.5) H35D(0.5) H35E(0.5) H35F(0.5) C36B(0.5) C37B(0.5) H37B(0.5) C38B(0.5) H38B(0.5) C39B(0.5) H39B(0.5) C40B(0.5) H40B(0.5) C41B(0.5) C42B(0.5) H42D(0.5) H42E(0.5) H42F(0.5) C43B(0.5) C44B(0.5) H44B(0.5) C45B(0.5) H45B(0.5) C46B(0.5) H46B(0.5) C47B(0.5) H47B(0.5) C48B(0.5) C49B(0.5) H49C(0.5) H49D(0.5) C50B(0.5) C51B(0.5) H51B(0.5) C52B(0.5) H52B(0.5) C53B(0.5) H53B(0.5) C54B(0.5) H54B(0.5) C55B(0.5) C56B(0.5) H56D(0.5) H56E(0.5) H56F(0.5) C57B(0.5) C58B(0.5) H58B(0.5) C59B(0.5) H59B(0.5) C60B(0.5) H60B(0.5) C61B(0.5) H61B(0.5) C62B(0.5) C63B(0.5) H63D(0.5) H63E(0.5) H63F(0.5) F1B(0.5) P2B(0.5) P3B(0.5) Pd2B(0.5) Pd3B(0.5) 5.a Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C28A(H28A,H28B), C49A(H49A,H49B), C28B(H28C,H28D), C49B(H49C,H49D) 5.b Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5), C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C16A(H16A), C17A(H17A), C18A(H18A), C19A(H19A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C37A(H37A), C38A(H38A), C39A(H39A), C40A(H40A), C44A(H44A), C45A(H45A), C46A(H46A), C47A(H47A), C51A(H51A), C52A(H52A), C53A(H53A), C54A(H54A), C58A(H58A), C59A(H59A), C60A(H60A), C61A(H61A), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C16B(H16B), C17B(H17B), C18B(H18B), C19B(H19B), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B), C30B(H30B), C31B(H31B), C32B(H32B), C33B(H33B), C37B(H37B), C38B(H38B), C39B(H39B), C40B(H40B), C44B(H44B), C45B(H45B), C46B(H46B), C47B(H47B), C51B(H51B), C52B(H52B), C53B(H53B), C54B(H54B), C58B(H58B), C59B(H59B), C60B(H60B), C61B(H61B) 5.c Fitted hexagon refined as free rotating group: C8A(C9A,C10A,C11A,C12A,C13A), C29A(C30A,C31A,C32A,C33A,C34A), C8B(C9B,C10B, C11B,C12B,C13B), C15B(C16B,C17B,C18B,C19B,C20B), C29B(C30B,C31B,C32B,C33B,C34B) 5.d Idealised Me refined as rotating group: C14A(H14A,H14B,H14C), C21A(H21A,H21B,H21C), C35A(H35A,H35B,H35C), C42A(H42A, H42B,H42C), C56A(H56A,H56B,H56C), C63A(H63A,H63B,H63C), C14B(H14D,H14E,H14F), C21B(H21D,H21E,H21F), C35B(H35D,H35E,H35F), C42B(H42D,H42E,H42F), C56B(H56D, H56E,H56F), C63B(H63D,H63E,H63F) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL ijsf23078_a.res in P-1 ijsf23078.res created by SHELXL-2018/3 at 15:08:03 on 14-Nov-2023 REM Old TITL ijsf23078 in P1 #1 REM SHELXT solution in P-1: R1 0.244, Rweak 0.016, Alpha 0.169 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: P3 Pd2B F5 C57 O7 B CELL 1.54184 15.0801 15.0825 16.2726 79.726 74.132 63.091 ZERR 2 0.0003 0.0003 0.0002 0.001 0.001 0.002 LATT 1 SFAC C H B F O P Pd UNIT 126 120 4 2 10 6 8 EADP C56B C56A ISOR 0.02 0.04 C56A C56B EADP C33B C33A EADP C14B C14A EADP C13A C13B EADP C8A C8B EADP C49A C49B EADP C48A C48B EADP C9A C9B EADP C10A C10B EADP C43A C43B EADP C44A C44B EADP C11A C11B EADP C12A C12B EADP C45A C45B ISOR 0.05 0.1 C12B C9B C10B C9A C10A C11A C11B EADP C46A C46B ISOR 0.02 0.04 C8B C8A C13B C13A EADP C47A C47B EADP C55A C55B EADP C54B C54A EADP C53A C53B EADP C52B C52A EADP C51A C51B EADP C50A C50B EADP C63A C63B EADP C62A C62B EADP C57A C57B EADP C58A C58B EADP C59A C59B EADP C60A C60B EADP C61B C61A ISOR 0.01 0.02 C57B C57A EADP C28A C28B EADP C22B C22A EADP C23A C23B EADP C24B C24A EADP C26A C26B EADP C27A C27B EADP C25A C25B EADP F1B F1A ISOR 0.01 0.02 F1B F1A EADP C42A C42B EADP C41A C41B EADP C40A C40B EADP C39A C39B EADP C38A C38B EADP C37A C37B EADP C36B C36A EADP C35B C35A EADP C34B C34A EADP C29B C29A EADP C30B C30A EADP C31B C31A EADP C32B C32A EADP C33A C33B EADP C21B C21A EADP C15A C15B EADP C16A C20B EADP C17A C19B EADP C18A C18B EADP C19A C17B EADP C20A C16B SADI 0.01 C14B C13B C14A C13A L.S. 16 PLAN 10 SIZE 0.044 0.067 0.104 TEMP -163.15(10) CONF list 4 MORE -1 BOND $H ABIN fmap 2 53 acta REM REM REM WGHT 0.057400 1.228800 FVAR 0.26898 B1 3 0.593431 0.667012 0.558820 11.00000 0.07951 0.07617 = 0.06096 -0.01717 -0.01690 -0.03263 B2 3 0.549462 0.645816 0.425145 11.00000 0.03835 0.06146 = 0.04840 -0.00738 0.00316 -0.01052 C1 1 0.148622 0.609971 0.777601 11.00000 0.03861 0.07144 = 0.03634 0.00337 -0.00430 -0.01247 C2 1 0.045580 0.668437 0.777065 11.00000 0.04280 0.07540 = 0.06198 0.00552 -0.00836 -0.01598 AFIX 43 H2 2 0.003640 0.639058 0.771621 11.00000 -1.20000 AFIX 0 C3 1 0.005930 0.770047 0.784633 11.00000 0.04988 0.07288 = 0.07832 0.00728 -0.01101 -0.00275 AFIX 43 H3 2 -0.063716 0.810567 0.783497 11.00000 -1.20000 AFIX 0 C4 1 0.064706 0.813024 0.793663 11.00000 0.05745 0.06766 = 0.06904 -0.00401 -0.00900 -0.00759 AFIX 43 H4 2 0.035702 0.882774 0.799313 11.00000 -1.20000 AFIX 0 C5 1 0.166657 0.755409 0.794641 11.00000 0.05723 0.07133 = 0.05188 -0.00873 -0.00485 -0.01731 AFIX 43 H5 2 0.207162 0.785913 0.801096 11.00000 -1.20000 AFIX 0 C6 1 0.210247 0.653140 0.786237 11.00000 0.04588 0.06611 = 0.03951 -0.00444 -0.00599 -0.00987 C7 1 0.320210 0.588364 0.784319 11.00000 0.04723 0.06933 = 0.07433 -0.01459 -0.00953 -0.01456 AFIX 23 H7A 2 0.329588 0.573543 0.843934 11.00000 -1.20000 H7B 2 0.359758 0.626475 0.753682 11.00000 -1.20000 AFIX 0 O1 5 0.576207 0.598039 0.614568 11.00000 0.05556 0.08229 = 0.04493 -0.01604 -0.00803 -0.02948 O2 5 0.633209 0.723694 0.582328 11.00000 0.16397 0.11228 = 0.10350 -0.02288 -0.03828 -0.08036 O3 5 0.579760 0.688600 0.474622 11.00000 0.07988 0.06377 = 0.06013 -0.01025 -0.01087 -0.03166 O4 5 0.522605 0.572140 0.462565 11.00000 0.11262 0.12197 = 0.04188 0.01574 -0.02601 -0.08562 O5 5 0.547243 0.676441 0.341925 11.00000 0.04750 0.05600 = 0.04846 0.00213 -0.00503 -0.00990 P1 6 0.221715 0.478024 0.760328 11.00000 0.03831 0.06660 = 0.03735 -0.00154 -0.00468 -0.01609 PD1 7 0.379962 0.457738 0.728648 11.00000 0.03387 0.05732 = 0.03890 0.00085 -0.00509 -0.00917 PD4 7 0.526979 0.510750 0.580415 11.00000 0.04480 0.07726 = 0.03318 -0.00205 -0.01005 -0.02782 PART 1 AFIX 66 C8A 1 0.194173 0.446535 0.674873 10.50000 0.04638 0.10376 = 0.04814 -0.01444 -0.00443 -0.03284 C9A 1 0.183004 0.358306 0.686040 10.50000 0.09084 0.11482 = 0.07543 -0.01381 -0.01383 -0.06037 AFIX 43 H9A 2 0.192895 0.317180 0.737300 10.50000 -1.20000 AFIX 65 C10A 1 0.157364 0.330248 0.622207 10.50000 0.14802 0.14449 = 0.11405 -0.03669 -0.02472 -0.08121 AFIX 43 H10A 2 0.149731 0.269947 0.629840 10.50000 -1.20000 AFIX 65 C11A 1 0.142892 0.390421 0.547205 10.50000 0.11584 0.15712 = 0.08263 -0.03821 -0.02766 -0.04522 AFIX 43 H11A 2 0.125368 0.371244 0.503578 10.50000 -1.20000 AFIX 65 C12A 1 0.154060 0.478651 0.536037 10.50000 0.07103 0.11826 = 0.05795 -0.03678 -0.01084 -0.01547 AFIX 43 H12A 2 0.144169 0.519776 0.484777 10.50000 -1.20000 AFIX 65 C13A 1 0.179700 0.506709 0.599870 10.50000 0.05660 0.10321 = 0.04602 -0.00409 -0.01292 -0.01897 AFIX 0 C14A 1 0.205713 0.593462 0.576092 10.50000 0.06162 0.11126 = 0.05009 0.01249 -0.01476 -0.02327 AFIX 137 H14A 2 0.209077 0.611974 0.514824 10.50000 -1.50000 H14B 2 0.271927 0.575610 0.588687 10.50000 -1.50000 H14C 2 0.153259 0.649904 0.609115 10.50000 -1.50000 AFIX 0 C15A 1 0.192171 0.403903 0.860766 10.50000 0.05559 0.06790 = 0.04177 0.00212 -0.00417 -0.02380 C16A 1 0.272454 0.352488 0.900886 10.50000 0.08066 0.08483 = 0.05474 0.02464 -0.00723 -0.03810 AFIX 43 H16A 2 0.336628 0.354513 0.877787 10.50000 -1.20000 AFIX 0 C17A 1 0.254780 0.295588 0.979327 10.50000 0.09246 0.09639 = 0.08395 0.02924 -0.04041 -0.04695 AFIX 43 H17A 2 0.308371 0.258114 1.008702 10.50000 -1.20000 AFIX 0 C18A 1 0.162841 0.295147 1.011299 10.50000 0.07703 0.11717 = 0.09800 -0.00267 0.03417 -0.05835 AFIX 43 H18A 2 0.152111 0.258308 1.063854 10.50000 -1.20000 AFIX 0 C19A 1 0.083261 0.347102 0.969511 10.50000 0.09702 0.13431 = 0.10971 0.07718 -0.01410 -0.03382 AFIX 43 H19A 2 0.019518 0.343984 0.991980 10.50000 -1.20000 AFIX 0 C20A 1 0.097602 0.401835 0.896888 10.50000 0.07094 0.10765 = 0.06308 0.04099 -0.01205 -0.04047 C21A 1 0.003460 0.460603 0.852285 10.50000 0.07413 0.09730 = 0.09101 0.03051 -0.02449 -0.03091 AFIX 137 H21A 2 -0.041182 0.524142 0.878647 10.50000 -1.50000 H21B 2 -0.034750 0.420658 0.859578 10.50000 -1.50000 H21C 2 0.028229 0.473267 0.791110 10.50000 -1.50000 AFIX 0 C22A 1 0.806354 0.095661 0.646970 10.50000 0.04139 0.06301 = 0.06488 -0.01029 -0.02401 -0.00846 C23A 1 0.891881 0.002191 0.620871 10.50000 0.06722 0.06675 = 0.08297 -0.03240 -0.02856 0.00859 AFIX 43 H23A 2 0.882525 -0.052647 0.610363 10.50000 -1.20000 AFIX 0 C24A 1 0.985930 -0.002756 0.612264 10.50000 0.04781 0.14669 = 0.11518 -0.05973 -0.01343 0.00696 AFIX 43 H24A 2 1.043372 -0.062467 0.593430 10.50000 -1.20000 AFIX 0 C25A 1 1.001606 0.066930 0.627717 10.50000 0.04048 0.11726 = 0.14562 -0.05141 -0.01668 -0.00372 AFIX 43 H25A 2 1.070002 0.056129 0.622496 10.50000 -1.20000 AFIX 0 C26A 1 0.920420 0.163195 0.653169 10.50000 0.04279 0.10157 = 0.13194 -0.04921 -0.02647 -0.01115 AFIX 43 H26A 2 0.934632 0.215799 0.661552 10.50000 -1.20000 AFIX 0 C27A 1 0.823495 0.174726 0.664443 10.50000 0.05217 0.06883 = 0.09288 -0.02062 -0.03040 -0.00491 C28A 1 0.729478 0.267852 0.689979 10.50000 0.03921 0.06720 = 0.10163 -0.01884 -0.03089 -0.00666 AFIX 23 H28A 2 0.742384 0.324742 0.658129 10.50000 -1.20000 H28B 2 0.721075 0.274237 0.751456 10.50000 -1.20000 AFIX 66 C29A 1 0.684371 0.075646 0.553391 10.50000 0.08784 0.06933 = 0.04778 -0.01205 -0.03339 -0.00870 C30A 1 0.680328 -0.015940 0.562491 10.50000 0.17217 0.06864 = 0.06601 -0.01889 -0.04638 -0.01471 AFIX 43 H30A 2 0.670612 -0.048029 0.617802 10.50000 -1.20000 AFIX 65 C31A 1 0.690501 -0.060575 0.490662 10.50000 0.16348 0.09719 = 0.11863 -0.03250 -0.02253 -0.03302 AFIX 43 H31A 2 0.687738 -0.123170 0.496882 10.50000 -1.20000 AFIX 65 C32A 1 0.704717 -0.013624 0.409733 10.50000 0.12885 0.10989 = 0.08478 -0.04491 -0.03165 -0.02084 AFIX 43 H32A 2 0.711670 -0.044131 0.360641 10.50000 -1.20000 AFIX 65 C33A 1 0.708760 0.077961 0.400632 10.50000 0.08822 0.11156 = 0.05013 -0.02779 -0.02093 -0.02819 AFIX 43 H33A 2 0.718477 0.110050 0.345320 10.50000 -1.20000 AFIX 65 C34A 1 0.698587 0.122597 0.472460 10.50000 0.05911 0.08527 = 0.04252 -0.01569 -0.02400 -0.00858 AFIX 0 C35A 1 0.706255 0.219756 0.466366 10.50000 0.03645 0.10553 = 0.07315 -0.00264 0.00601 -0.01634 AFIX 137 H35A 2 0.646876 0.265900 0.504686 10.50000 -1.50000 H35B 2 0.708293 0.248696 0.407343 10.50000 -1.50000 H35C 2 0.768587 0.207925 0.483101 10.50000 -1.50000 AFIX 0 C36A 1 0.632606 0.047061 0.746208 10.50000 0.07544 0.03787 = 0.07522 -0.00470 -0.01804 -0.00633 C37A 1 0.700837 0.000159 0.801256 10.50000 0.09743 0.07024 = 0.06068 -0.01888 -0.01703 -0.00688 AFIX 43 H37A 2 0.764248 0.004272 0.788785 10.50000 -1.20000 AFIX 0 C38A 1 0.671103 -0.053969 0.876735 10.50000 0.09824 0.07616 = 0.05566 -0.00751 -0.01769 -0.00442 AFIX 43 H38A 2 0.715310 -0.090583 0.914751 10.50000 -1.20000 AFIX 0 C39A 1 0.577305 -0.050354 0.891113 10.50000 0.18620 0.08213 = 0.06123 -0.01657 0.00705 -0.04161 AFIX 43 H39A 2 0.554461 -0.081614 0.943123 10.50000 -1.20000 AFIX 0 C40A 1 0.512760 -0.005217 0.836639 10.50000 0.13306 0.06212 = 0.11451 0.00064 0.00615 -0.03609 AFIX 43 H40A 2 0.449450 -0.009592 0.849493 10.50000 -1.20000 AFIX 0 C41A 1 0.539861 0.048341 0.760713 10.50000 0.09038 0.05490 = 0.10907 -0.00818 -0.00881 -0.02707 C42A 1 0.468993 0.096200 0.702901 10.50000 0.10925 0.07341 = 0.13617 0.02033 -0.02516 -0.04654 AFIX 137 H42A 2 0.491612 0.054524 0.654767 10.50000 -1.50000 H42B 2 0.467584 0.161661 0.681247 10.50000 -1.50000 H42C 2 0.400502 0.104346 0.734116 10.50000 -1.50000 AFIX 0 C43A 1 0.687381 0.478292 0.896981 10.50000 0.03916 0.07220 = 0.04179 -0.02137 -0.00917 -0.00768 C44A 1 0.766216 0.460649 0.940125 10.50000 0.05451 0.10464 = 0.05956 -0.01195 -0.02555 -0.02346 AFIX 43 H44A 2 0.790238 0.509957 0.936174 10.50000 -1.20000 AFIX 0 C45A 1 0.805463 0.374140 0.985908 10.50000 0.06969 0.11780 = 0.05435 -0.00679 -0.03388 -0.03079 AFIX 43 H45A 2 0.859513 0.361249 1.012185 10.50000 -1.20000 AFIX 0 C46A 1 0.768345 0.304219 0.995125 10.50000 0.06038 0.10712 = 0.05244 -0.00236 -0.02584 -0.01381 AFIX 43 H46A 2 0.797436 0.242709 1.026735 10.50000 -1.20000 AFIX 0 C47A 1 0.686939 0.323876 0.957577 10.50000 0.05825 0.08817 = 0.04746 0.00816 -0.02021 -0.02834 AFIX 43 H47A 2 0.658423 0.277264 0.966775 10.50000 -1.20000 AFIX 0 C48A 1 0.648846 0.409823 0.907943 10.50000 0.03828 0.07719 = 0.03169 -0.01341 -0.00656 0.00122 C49A 1 0.560841 0.435320 0.862564 10.50000 0.04694 0.06738 = 0.04461 -0.00026 -0.01339 -0.02465 AFIX 23 H49A 2 0.494729 0.472916 0.900973 10.50000 -1.20000 H49B 2 0.561295 0.372725 0.851305 10.50000 -1.20000 AFIX 0 C50A 1 0.534991 0.684643 0.896606 10.50000 0.05338 0.07305 = 0.05760 -0.01961 -0.01379 -0.01317 C51A 1 0.543546 0.673980 0.982452 10.50000 0.07032 0.09614 = 0.05687 -0.02211 -0.00520 -0.02845 AFIX 43 H51A 2 0.597657 0.617328 1.001318 10.50000 -1.20000 AFIX 0 C52A 1 0.473316 0.745819 1.039983 10.50000 0.09356 0.10123 = 0.06497 -0.03565 -0.00435 -0.02811 AFIX 43 H52A 2 0.480885 0.740921 1.096914 10.50000 -1.20000 AFIX 0 C53A 1 0.393471 0.823274 1.011711 10.50000 0.07779 0.11310 = 0.08554 -0.03404 0.00428 -0.02484 AFIX 43 H53A 2 0.342872 0.870462 1.051055 10.50000 -1.20000 AFIX 0 C54A 1 0.383416 0.835720 0.926918 10.50000 0.06945 0.08033 = 0.10684 -0.02777 -0.01796 -0.01479 AFIX 43 H54A 2 0.328384 0.891814 0.908653 10.50000 -1.20000 AFIX 0 C55A 1 0.455846 0.764099 0.869098 10.50000 0.04923 0.07373 = 0.08277 -0.02216 -0.02562 -0.00087 C56A 1 0.442344 0.782092 0.780046 10.50000 0.08396 0.09733 = 0.10005 -0.03502 -0.02943 -0.01607 AFIX 137 H56A 2 0.503525 0.784711 0.740964 10.50000 -1.50000 H56B 2 0.383217 0.845548 0.774413 10.50000 -1.50000 H56C 2 0.431342 0.727942 0.765736 10.50000 -1.50000 AFIX 0 C57A 1 0.728285 0.624044 0.769847 10.50000 0.05449 0.05968 = 0.05334 -0.00577 -0.02385 -0.01856 C58A 1 0.712502 0.722107 0.772745 10.50000 0.05494 0.07625 = 0.07843 -0.01294 -0.02298 -0.02179 AFIX 43 H58A 2 0.652826 0.765943 0.808814 10.50000 -1.20000 AFIX 0 C59A 1 0.781819 0.755530 0.724371 10.50000 0.07295 0.06629 = 0.10652 -0.00412 -0.03763 -0.03243 AFIX 43 H59A 2 0.770341 0.822406 0.726999 10.50000 -1.20000 AFIX 0 C60A 1 0.877161 0.686637 0.666370 10.50000 0.06175 0.04919 = 0.09521 -0.01002 -0.03532 -0.01575 AFIX 43 H60A 2 0.926303 0.707730 0.630426 10.50000 -1.20000 AFIX 0 C61A 1 0.886570 0.592184 0.670014 10.50000 0.05139 0.05865 = 0.06838 -0.00842 -0.01493 -0.03047 AFIX 43 H61A 2 0.944550 0.546556 0.633872 10.50000 -1.20000 AFIX 0 C62A 1 0.822121 0.559246 0.719328 10.50000 0.04341 0.07524 = 0.04595 -0.00285 -0.02574 -0.01001 C63A 1 0.841765 0.452432 0.711968 10.50000 0.04937 0.07327 = 0.06385 -0.01290 -0.00775 -0.01339 AFIX 137 H63A 2 0.851187 0.414599 0.766954 10.50000 -1.50000 H63B 2 0.903323 0.421720 0.667642 10.50000 -1.50000 H63C 2 0.783438 0.452177 0.696569 10.50000 -1.50000 AFIX 0 F1A 4 0.527634 0.435556 0.697757 10.50000 0.05215 0.07229 = 0.05439 -0.00384 -0.01554 -0.01754 P2A 6 0.675261 0.124135 0.654422 10.50000 0.04684 0.05051 = 0.06001 -0.00233 -0.01646 -0.00792 P3A 6 0.629064 0.583467 0.825778 10.50000 0.04211 0.06340 = 0.03808 -0.01181 -0.00881 -0.01584 PD2A 7 0.595869 0.284222 0.673451 10.50000 0.03520 0.04695 = 0.04578 -0.00630 -0.01402 -0.00764 PD3A 7 0.574285 0.517014 0.750890 10.50000 0.03712 0.05508 = 0.03472 -0.00664 -0.00958 -0.01390 PART 2 AFIX 66 C8B 1 0.175858 0.441151 0.678350 10.50000 0.04638 0.10376 = 0.04814 -0.01444 -0.00443 -0.03284 C9B 1 0.153681 0.358813 0.697864 10.50000 0.09084 0.11482 = 0.07543 -0.01381 -0.01383 -0.06037 AFIX 43 H9B 2 0.149491 0.328809 0.754466 10.50000 -1.20000 AFIX 65 C10B 1 0.137634 0.320375 0.634561 10.50000 0.14802 0.14449 = 0.11405 -0.03669 -0.02472 -0.08121 AFIX 43 H10B 2 0.122477 0.264101 0.647899 10.50000 -1.20000 AFIX 65 C11B 1 0.143764 0.364274 0.551744 10.50000 0.11584 0.15712 = 0.08263 -0.03821 -0.02766 -0.04522 AFIX 43 H11B 2 0.132796 0.338003 0.508480 10.50000 -1.20000 AFIX 65 C12B 1 0.165941 0.446612 0.532229 10.50000 0.07103 0.11826 = 0.05795 -0.03678 -0.01084 -0.01547 AFIX 43 H12B 2 0.170131 0.476615 0.475627 10.50000 -1.20000 AFIX 65 C13B 1 0.181988 0.485051 0.595531 10.50000 0.05660 0.10321 = 0.04602 -0.00409 -0.01292 -0.01897 AFIX 0 C14B 1 0.201894 0.575518 0.573883 10.50000 0.06162 0.11126 = 0.05009 0.01249 -0.01476 -0.02327 AFIX 137 H14D 2 0.253457 0.569086 0.603233 10.50000 -1.50000 H14E 2 0.138673 0.634444 0.592293 10.50000 -1.50000 H14F 2 0.226652 0.582561 0.511878 10.50000 -1.50000 AFIX 66 C15B 1 0.177280 0.414259 0.855748 10.50000 0.05559 0.06790 = 0.04177 0.00212 -0.00417 -0.02380 C16B 1 0.072544 0.452641 0.887910 10.50000 0.07094 0.10765 = 0.06308 0.04099 -0.01205 -0.04047 AFIX 43 H16B 2 0.028022 0.508267 0.858729 10.50000 -1.20000 AFIX 65 C17B 1 0.032949 0.409635 0.962768 10.50000 0.09702 0.13431 = 0.10971 0.07718 -0.01410 -0.03382 AFIX 43 H17B 2 -0.038634 0.435867 0.984749 10.50000 -1.20000 AFIX 65 C18B 1 0.098090 0.328246 1.005464 10.50000 0.07703 0.11717 = 0.09800 -0.00267 0.03417 -0.05835 AFIX 43 H18B 2 0.071028 0.298853 1.056626 10.50000 -1.20000 AFIX 65 C19B 1 0.202827 0.289864 0.973303 10.50000 0.09246 0.09639 = 0.08395 0.02924 -0.04041 -0.04695 AFIX 43 H19B 2 0.247348 0.234238 1.002485 10.50000 -1.20000 AFIX 65 C20B 1 0.242423 0.332869 0.898445 10.50000 0.08066 0.08483 = 0.05474 0.02464 -0.00723 -0.03810 AFIX 0 C21B 1 0.348360 0.285291 0.864561 10.50000 0.07413 0.09730 = 0.09101 0.03051 -0.02449 -0.03091 AFIX 137 H21D 2 0.360608 0.274550 0.804047 10.50000 -1.50000 H21E 2 0.377682 0.220981 0.896256 10.50000 -1.50000 H21F 2 0.380332 0.327314 0.869857 10.50000 -1.50000 AFIX 0 C22B 1 0.826995 0.130371 0.649916 10.50000 0.04139 0.06301 = 0.06488 -0.01029 -0.02401 -0.00846 C23B 1 0.912395 0.046269 0.616345 10.50000 0.06722 0.06675 = 0.08297 -0.03240 -0.02856 0.00859 AFIX 43 H23B 2 0.904965 -0.010307 0.607320 10.50000 -1.20000 AFIX 0 C24B 1 1.011302 0.045744 0.595579 10.50000 0.04781 0.14669 = 0.11518 -0.05973 -0.01343 0.00696 AFIX 43 H24B 2 1.071048 -0.009691 0.571901 10.50000 -1.20000 AFIX 0 C25B 1 1.014247 0.129683 0.611920 10.50000 0.04048 0.11726 = 0.14562 -0.05141 -0.01668 -0.00372 AFIX 43 H25B 2 1.079005 0.130885 0.599874 10.50000 -1.20000 AFIX 0 C26B 1 0.928813 0.214378 0.645183 10.50000 0.04279 0.10157 = 0.13194 -0.04921 -0.02647 -0.01115 AFIX 43 H26B 2 0.936125 0.270550 0.655408 10.50000 -1.20000 AFIX 0 C27B 1 0.831393 0.214751 0.663284 10.50000 0.05217 0.06883 = 0.09288 -0.02062 -0.03040 -0.00491 C28B 1 0.736949 0.300552 0.698827 10.50000 0.03921 0.06720 = 0.10163 -0.01884 -0.03089 -0.00666 AFIX 23 H28C 2 0.742629 0.362399 0.671336 10.50000 -1.20000 H28D 2 0.732918 0.299866 0.760675 10.50000 -1.20000 AFIX 66 C29B 1 0.687964 0.093249 0.580575 10.50000 0.08784 0.06933 = 0.04778 -0.01205 -0.03339 -0.00870 C30B 1 0.668738 0.009322 0.594338 10.50000 0.17217 0.06864 = 0.06601 -0.01889 -0.04638 -0.01471 AFIX 43 H30B 2 0.656789 -0.019514 0.650755 10.50000 -1.20000 AFIX 65 C31B 1 0.666996 -0.032412 0.525555 10.50000 0.16348 0.09719 = 0.11863 -0.03250 -0.02253 -0.03302 AFIX 43 H31B 2 0.653856 -0.089773 0.534962 10.50000 -1.20000 AFIX 65 C32B 1 0.684479 0.009779 0.443008 10.50000 0.12885 0.10989 = 0.08478 -0.04491 -0.03165 -0.02084 AFIX 43 H32B 2 0.683288 -0.018745 0.395997 10.50000 -1.20000 AFIX 65 C33B 1 0.703705 0.093706 0.429243 10.50000 0.08822 0.11156 = 0.05013 -0.02779 -0.02093 -0.02819 AFIX 43 H33B 2 0.715653 0.122542 0.372825 10.50000 -1.20000 AFIX 65 C34B 1 0.705447 0.135442 0.498025 10.50000 0.05911 0.08527 = 0.04252 -0.01569 -0.02400 -0.00858 AFIX 0 C35B 1 0.732881 0.220997 0.472036 10.50000 0.03645 0.10553 = 0.07315 -0.00264 0.00601 -0.01634 AFIX 137 H35D 2 0.672967 0.282738 0.490051 10.50000 -1.50000 H35E 2 0.756384 0.225344 0.409671 10.50000 -1.50000 H35F 2 0.787386 0.211336 0.499243 10.50000 -1.50000 AFIX 0 C36B 1 0.674312 0.063700 0.760818 10.50000 0.07544 0.03787 = 0.07522 -0.00470 -0.01804 -0.00633 C37B 1 0.758423 0.008664 0.803356 10.50000 0.09743 0.07024 = 0.06068 -0.01888 -0.01703 -0.00688 AFIX 43 H37B 2 0.822230 0.011683 0.781035 10.50000 -1.20000 AFIX 0 C38B 1 0.742857 -0.047786 0.876736 10.50000 0.09824 0.07616 = 0.05566 -0.00751 -0.01769 -0.00442 AFIX 43 H38B 2 0.798750 -0.086726 0.903281 10.50000 -1.20000 AFIX 0 C39B 1 0.652875 -0.051332 0.913503 10.50000 0.18620 0.08213 = 0.06123 -0.01657 0.00705 -0.04161 AFIX 43 H39B 2 0.644590 -0.090708 0.964981 10.50000 -1.20000 AFIX 0 C40B 1 0.575096 0.003419 0.874077 10.50000 0.13306 0.06212 = 0.11451 0.00064 0.00615 -0.03609 AFIX 43 H40B 2 0.511746 0.000131 0.898789 10.50000 -1.20000 AFIX 0 C41B 1 0.580823 0.063148 0.801313 10.50000 0.09038 0.05490 = 0.10907 -0.00818 -0.00881 -0.02707 C42B 1 0.487654 0.120503 0.768049 10.50000 0.10925 0.07341 = 0.13617 0.02033 -0.02516 -0.04654 AFIX 137 H42D 2 0.488118 0.183159 0.739097 10.50000 -1.50000 H42E 2 0.427818 0.134959 0.815579 10.50000 -1.50000 H42F 2 0.484961 0.081601 0.727312 10.50000 -1.50000 AFIX 0 C43B 1 0.670831 0.537546 0.893613 10.50000 0.03916 0.07220 = 0.04179 -0.02137 -0.00917 -0.00768 C44B 1 0.740608 0.535130 0.936832 10.50000 0.05451 0.10464 = 0.05956 -0.01195 -0.02555 -0.02346 AFIX 43 H44B 2 0.761047 0.587806 0.927578 10.50000 -1.20000 AFIX 0 C45B 1 0.779331 0.454007 0.993569 10.50000 0.06969 0.11780 = 0.05435 -0.00679 -0.03388 -0.03079 AFIX 43 H45B 2 0.826724 0.450516 1.023708 10.50000 -1.20000 AFIX 0 C46B 1 0.748169 0.378694 1.005591 10.50000 0.06038 0.10712 = 0.05244 -0.00236 -0.02584 -0.01381 AFIX 43 H46B 2 0.774537 0.322641 1.043782 10.50000 -1.20000 AFIX 0 C47B 1 0.678873 0.384902 0.962197 10.50000 0.05825 0.08817 = 0.04746 0.00816 -0.02021 -0.02834 AFIX 43 H47B 2 0.658951 0.331978 0.970359 10.50000 -1.20000 AFIX 0 C48B 1 0.637437 0.465519 0.907240 10.50000 0.03828 0.07719 = 0.03169 -0.01341 -0.00656 0.00122 C49B 1 0.561299 0.476184 0.860810 10.50000 0.04694 0.06738 = 0.04461 -0.00026 -0.01339 -0.02465 AFIX 23 H49C 2 0.492323 0.511232 0.896498 10.50000 -1.20000 H49D 2 0.569856 0.408950 0.852952 10.50000 -1.20000 AFIX 0 C50B 1 0.522216 0.741105 0.867610 10.50000 0.05338 0.07305 = 0.05760 -0.01961 -0.01379 -0.01317 C51B 1 0.523563 0.749565 0.949452 10.50000 0.07032 0.09614 = 0.05687 -0.02211 -0.00520 -0.02845 AFIX 43 H51B 2 0.578209 0.701027 0.973893 10.50000 -1.20000 AFIX 0 C52B 1 0.447397 0.827010 0.997773 10.50000 0.09356 0.10123 = 0.06497 -0.03565 -0.00435 -0.02811 AFIX 43 H52B 2 0.446727 0.829167 1.055939 10.50000 -1.20000 AFIX 0 C53B 1 0.372120 0.901344 0.959169 10.50000 0.07779 0.11310 = 0.08554 -0.03404 0.00428 -0.02484 AFIX 43 H53B 2 0.321254 0.956869 0.990214 10.50000 -1.20000 AFIX 0 C54B 1 0.370720 0.895275 0.878088 10.50000 0.06945 0.08033 = 0.10684 -0.02777 -0.01796 -0.01479 AFIX 43 H54B 2 0.318945 0.946806 0.852352 10.50000 -1.20000 AFIX 0 C55B 1 0.445078 0.813450 0.830842 10.50000 0.04923 0.07373 = 0.08277 -0.02216 -0.02562 -0.00087 C56B 1 0.445801 0.810920 0.740317 10.50000 0.08396 0.09733 = 0.10005 -0.03502 -0.02943 -0.01607 AFIX 137 H56D 2 0.499845 0.827976 0.703195 10.50000 -1.50000 H56E 2 0.379746 0.859166 0.728234 10.50000 -1.50000 H56F 2 0.458293 0.743938 0.729471 10.50000 -1.50000 AFIX 0 C57B 1 0.723690 0.664055 0.751340 10.50000 0.05449 0.05968 = 0.05334 -0.00577 -0.02385 -0.01856 C58B 1 0.714230 0.761121 0.748227 10.50000 0.05494 0.07625 = 0.07843 -0.01294 -0.02298 -0.02179 AFIX 43 H58B 2 0.653554 0.809901 0.779135 10.50000 -1.20000 AFIX 0 C59B 1 0.789091 0.787438 0.702423 10.50000 0.07295 0.06629 = 0.10652 -0.00412 -0.03763 -0.03243 AFIX 43 H59B 2 0.780416 0.854066 0.701161 10.50000 -1.20000 AFIX 0 C60B 1 0.871142 0.723044 0.661012 10.50000 0.06175 0.04919 = 0.09521 -0.01002 -0.03532 -0.01575 AFIX 43 H60B 2 0.922335 0.743784 0.629394 10.50000 -1.20000 AFIX 0 C61B 1 0.890002 0.625337 0.659362 10.50000 0.05139 0.05865 = 0.06838 -0.00842 -0.01493 -0.03047 AFIX 43 H61B 2 0.954013 0.579435 0.629798 10.50000 -1.20000 AFIX 0 C62B 1 0.809487 0.592424 0.704153 10.50000 0.04341 0.07524 = 0.04595 -0.00285 -0.02574 -0.01001 C63B 1 0.829279 0.488237 0.702376 10.50000 0.04937 0.07327 = 0.06385 -0.01290 -0.00775 -0.01339 AFIX 137 H63D 2 0.835624 0.454679 0.759288 10.50000 -1.50000 H63E 2 0.892730 0.454815 0.660681 10.50000 -1.50000 H63F 2 0.772722 0.485520 0.685971 10.50000 -1.50000 AFIX 0 F1B 4 0.527443 0.458999 0.698613 10.50000 0.05215 0.07229 = 0.05439 -0.00384 -0.01554 -0.01754 P2B 6 0.696235 0.146077 0.668511 10.50000 0.05972 0.04830 = 0.08191 -0.00664 -0.03101 -0.01178 P3B 6 0.620833 0.631645 0.809840 10.50000 0.05185 0.06403 = 0.05804 -0.01947 -0.01943 -0.01393 PD2B 7 0.603671 0.307096 0.685048 10.50000 0.04158 0.04424 = 0.05688 -0.01016 -0.01743 -0.00807 PD3B 7 0.570426 0.551743 0.744126 10.50000 0.04268 0.05187 = 0.04329 -0.01065 -0.01436 -0.01074 HKLF 4 REM ijsf23078_a.res in P-1 REM wR2 = 0.1056, GooF = S = 1.052, Restrained GooF = 1.049 for all data REM R1 = 0.0376 for 9231 Fo > 4sig(Fo) and 0.0469 for all 11292 data REM 862 parameters refined using 103 restraints END WGHT 0.0574 1.2288 REM Highest difference peak 1.341, deepest hole -0.537, 1-sigma level 0.074 Q1 1 0.4059 0.1417 0.5871 11.00000 0.05 1.34 Q2 1 0.5207 0.9200 0.6148 11.00000 0.05 0.66 Q3 1 0.5507 0.7576 0.5946 11.00000 0.05 0.59 Q4 1 0.3628 0.4206 0.7805 11.00000 0.05 0.52 Q5 1 0.3174 0.5011 0.7419 11.00000 0.05 0.50 Q6 1 0.3741 0.3995 0.7649 11.00000 0.05 0.50 Q7 1 0.6158 0.3147 0.6320 11.00000 0.05 0.48 Q8 1 0.5841 0.2706 0.7272 11.00000 0.05 0.48 Q9 1 0.4811 0.5437 0.5816 11.00000 0.05 0.43 Q10 1 0.5212 0.5167 0.6191 11.00000 0.05 0.42 ; _shelx_res_checksum 56713 _shelx_fab_file ; -17 -8 1 -0.1732 0.1232 -17 -7 1 -0.1455 -0.1613 -16 -12 1 0.1711 0.0252 -16 -11 1 0.7090 0.1068 -16 -11 2 0.5840 0.0383 -16 -10 1 0.3845 0.2272 -16 -10 2 0.7327 0.0348 -16 -10 3 0.4031 -0.0050 -16 -9 1 0.0752 0.2573 -16 -9 2 0.2384 0.1477 -16 -9 3 0.2623 -0.1047 -16 -8 1 -0.0754 0.0774 -16 -8 2 0.0239 0.2369 -16 -8 3 0.0474 0.0874 -16 -7 1 -0.3172 -0.1497 -16 -7 2 -0.0480 0.0086 -16 -7 3 0.1952 0.1468 -16 -6 1 -0.0322 -0.1063 -16 -6 2 -0.0209 -0.2297 -16 -6 3 0.2482 -0.1495 -16 -5 1 0.5266 -0.0568 -16 -5 2 0.4895 -0.1501 -16 -5 3 0.3583 -0.2334 -16 -4 1 0.3816 -0.3222 -16 -4 2 0.7220 -0.1976 -16 -4 3 0.6443 -0.0069 -16 -3 1 0.0724 -0.3056 -16 -3 2 0.2388 -0.4503 -16 -2 1 0.2488 0.2160 -15 -14 1 -1.1319 0.3152 -15 -13 1 -1.0175 0.1492 -15 -13 2 -1.3670 0.0054 -15 -12 1 0.1346 0.0331 -15 -12 2 -0.7104 -0.0258 -15 -12 3 -1.0124 -0.0524 -15 -11 1 0.8502 0.0255 -15 -11 2 0.8285 0.0172 -15 -11 3 -0.3003 0.0343 -15 -11 4 -0.7995 0.0689 -15 -10 1 0.4774 0.0201 -15 -10 2 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-0.1861 15 1 3 -0.3463 -0.0141 15 1 4 -0.0072 0.1776 15 1 5 0.6935 -0.1953 15 1 6 0.6628 -0.4511 15 1 7 -0.0663 0.0019 15 1 8 -0.4690 0.4616 15 1 9 -0.3139 0.2976 15 1 10 -0.0851 -0.1491 15 1 11 -0.0016 -0.3969 15 2 0 0.3657 -0.0521 15 2 1 0.6005 0.0910 15 2 2 0.4773 -0.0345 15 2 3 -0.2475 -0.0539 15 2 4 -0.5839 0.1030 15 2 5 0.2438 0.0396 15 2 6 1.0573 -0.1343 15 2 7 0.6635 -0.0459 15 2 8 -0.1297 0.1488 15 2 9 -0.2266 0.2313 15 2 10 0.1136 0.2585 15 2 11 0.2838 0.0707 15 2 12 0.1726 -0.3283 15 3 0 0.1478 0.0318 15 3 1 0.5825 0.0109 15 3 2 0.9748 -0.0298 15 3 3 0.4464 -0.0404 15 3 4 -0.5082 0.0032 15 3 5 -0.3480 -0.0177 15 3 6 0.6782 -0.0427 15 3 7 0.8570 0.0493 15 3 8 0.1121 0.0909 15 3 9 -0.2035 0.0116 15 3 10 0.1821 0.0776 15 3 11 0.5296 0.2077 15 3 12 0.5287 -0.0541 15 3 13 0.3155 -0.5138 15 4 0 0.0429 0.1001 15 4 1 0.0081 0.0684 15 4 2 0.5227 0.0193 15 4 3 0.6849 -0.0054 15 4 4 -0.0063 -0.0261 15 4 5 -0.3963 -0.0640 15 4 6 0.1980 -0.0656 15 4 7 0.6328 0.0092 15 4 8 0.1977 0.0670 15 4 9 -0.2145 0.0062 15 4 10 -0.0047 -0.0731 15 4 11 0.3510 -0.0274 15 4 12 0.4892 0.0048 15 4 13 0.4648 -0.1944 15 4 14 0.2615 -0.4506 15 5 0 0.2071 -0.0815 15 5 1 -0.1608 -0.0208 15 5 2 -0.2303 0.0470 15 5 3 0.0243 0.0714 15 5 4 -0.0048 0.0230 15 5 5 -0.1969 -0.0257 15 5 6 -0.0444 -0.0045 15 5 7 0.1903 0.0263 15 5 8 0.1154 0.0201 15 5 9 0.0515 0.0225 15 5 10 0.2149 0.0056 15 5 11 0.2689 -0.0811 15 5 12 0.1571 -0.1311 15 5 13 0.1872 -0.0789 15 5 14 0.2752 -0.0753 15 6 0 -0.1391 -0.1010 15 6 1 -0.0336 -0.1117 15 6 2 -0.2051 -0.0235 15 6 3 -0.4006 0.0503 15 6 4 -0.4288 0.0387 15 6 5 -0.2002 0.0053 15 6 6 0.0017 0.0235 15 6 7 -0.1758 0.0456 15 6 8 -0.3990 0.0159 15 6 9 -0.0301 0.0029 15 6 10 0.6865 0.0384 15 6 11 0.8478 0.0081 15 6 12 0.3229 -0.1007 15 6 13 -0.1066 -0.1201 15 6 14 -0.0241 -0.0222 15 7 0 -0.6087 0.0166 15 7 1 -0.3740 -0.0298 15 7 2 -0.0431 -0.0073 15 7 3 -0.0523 0.0173 15 7 4 -0.3687 -0.0003 15 7 5 -0.2877 -0.0051 15 7 6 0.1272 0.0026 15 7 7 -0.0371 -0.0162 15 7 8 -0.7073 -0.0345 15 7 9 -0.6705 -0.0104 15 7 10 0.3710 0.0359 15 7 11 1.2021 0.0399 15 7 12 0.9565 -0.0195 15 7 13 0.2125 -0.0703 15 7 14 -0.1473 -0.0553 15 8 0 -0.4011 0.0197 15 8 1 -0.5810 0.0079 15 8 2 -0.4071 0.0066 15 8 3 0.0194 0.0205 15 8 4 0.1260 0.0154 15 8 5 0.0353 0.0206 15 8 6 0.2007 0.0203 15 8 7 0.2687 -0.0220 15 8 8 -0.2450 -0.0555 15 8 9 -0.7447 -0.0304 15 8 10 -0.3436 0.0400 15 8 11 0.5961 0.1086 15 8 12 0.9891 0.0993 15 8 13 0.6641 0.0125 15 8 14 0.2589 -0.0364 15 9 0 -0.2130 -0.0120 15 9 1 -0.2230 -0.0115 15 9 2 -0.4620 -0.0446 15 9 3 -0.4885 -0.0454 15 9 4 0.0113 0.0086 15 9 5 0.4792 0.0695 15 9 6 0.4722 0.0651 15 9 7 0.3173 0.0201 15 9 8 0.2345 0.0146 15 9 9 -0.0293 0.0030 15 9 10 -0.2944 -0.0291 15 9 11 -0.0855 0.0652 15 9 12 0.3439 0.2270 15 9 13 0.4906 0.1881 15 9 14 0.4654 0.0119 15 10 0 -0.3963 -0.0244 15 10 1 -0.1765 -0.0132 15 10 2 0.0097 -0.0339 15 10 3 -0.5212 -0.0522 15 10 4 -0.6346 -0.0226 15 10 5 0.1524 0.0421 15 10 6 0.6089 0.0547 15 10 7 0.2875 0.0073 15 10 8 0.1607 0.0201 15 10 9 0.3626 0.0401 15 10 10 0.1901 -0.0838 15 10 11 -0.1527 -0.1508 15 10 12 -0.1226 0.0578 15 10 13 0.0708 0.2407 15 10 14 0.1801 0.1297 15 11 0 -0.1878 0.0072 15 11 1 -0.5272 0.0039 15 11 2 0.0153 -0.0331 15 11 3 -0.0396 -0.0005 15 11 4 -0.6613 0.0440 15 11 5 -0.5432 0.0225 15 11 6 0.0533 -0.0078 15 11 7 0.0810 -0.0233 15 11 8 -0.0801 -0.0249 15 11 9 0.1473 -0.0078 15 11 10 0.2362 -0.0666 15 11 11 -0.0440 -0.1886 15 11 12 -0.1727 -0.1628 15 11 13 -0.0599 0.0047 15 12 0 0.2068 0.0665 15 12 1 -0.3478 0.1264 15 12 2 -0.3852 -0.0007 15 12 3 -0.0733 -0.0499 15 12 4 -0.2057 0.0504 15 12 5 -0.4878 0.0536 15 12 6 -0.4473 -0.0293 15 12 7 -0.3249 -0.0227 15 12 8 -0.2182 0.0132 15 12 9 -0.0303 -0.0140 15 12 10 0.0234 -0.0327 15 12 11 -0.0627 -0.0003 15 12 12 -0.0176 0.0184 15 12 13 0.0846 -0.0257 15 13 0 -0.0081 -0.0635 15 13 1 0.3000 0.1680 15 13 2 -0.0879 0.1515 15 13 3 -0.3152 -0.0302 15 13 4 -0.2177 -0.0657 15 13 5 -0.1352 -0.0117 15 13 6 -0.1991 -0.0101 15 13 7 -0.2575 0.0093 15 13 8 -0.1221 0.0596 15 13 9 0.0442 0.0454 15 13 10 -0.0359 0.0184 15 13 11 -0.0978 0.1229 15 13 12 0.1530 0.2949 15 14 0 -0.4442 -0.3512 15 14 1 0.5208 -0.0955 15 14 2 0.7614 0.1442 15 14 3 0.3359 0.1195 15 14 4 -0.1250 -0.0527 15 14 5 -0.2535 -0.1287 15 14 6 -0.1018 -0.0348 15 14 7 0.1333 0.0791 15 14 8 0.3147 0.0734 15 14 9 0.2689 0.0156 15 14 10 -0.0504 0.0196 15 14 11 -0.2173 0.1069 15 15 2 0.9363 -0.0929 15 15 3 1.2267 0.1332 15 15 4 0.7993 0.0928 15 15 5 -0.0213 -0.1156 15 15 6 -0.4463 -0.1042 15 15 7 -0.1000 0.1118 15 15 8 0.4809 0.1338 15 15 9 0.5174 -0.0342 16 0 3 0.0484 0.0228 16 0 4 0.2855 0.0281 16 0 5 0.3285 -0.5279 16 1 0 0.0289 0.0528 16 1 1 -0.1974 0.3024 16 1 2 -0.2206 -0.0022 16 1 3 -0.1211 -0.0982 16 1 4 0.1950 0.1561 16 1 5 0.6163 -0.1130 16 1 6 0.5319 -0.6543 16 1 7 -0.1207 -0.3105 16 1 8 -0.5366 0.5478 16 2 0 0.3400 -0.2495 16 2 1 0.2433 0.1271 16 2 2 0.1330 0.1516 16 2 3 -0.0827 -0.0402 16 2 4 -0.2337 0.0932 16 2 5 0.1552 0.1563 16 2 6 0.6785 -0.2062 16 2 7 0.4657 -0.3391 16 2 8 -0.1759 0.0856 16 2 9 -0.3154 0.4203 16 2 10 0.0291 0.3300 16 3 0 0.1587 -0.0193 16 3 1 0.4235 -0.0450 16 3 2 0.7480 0.0367 16 3 3 0.6452 -0.0045 16 3 4 -0.0513 0.0120 16 3 5 -0.3938 0.0727 16 3 6 0.1371 -0.0321 16 3 7 0.5245 -0.1315 16 3 8 0.1204 -0.0252 16 3 9 -0.2510 0.0844 16 3 10 0.0057 0.1055 16 3 11 0.3791 0.1719 16 4 0 -0.0382 0.2502 16 4 1 -0.1342 0.0990 16 4 2 0.4167 0.0112 16 4 3 1.0253 -0.0137 16 4 4 0.6711 -0.0092 16 4 5 -0.2034 -0.0119 16 4 6 -0.2821 -0.0639 16 4 7 0.2305 -0.0982 16 4 8 0.2016 -0.0392 16 4 9 -0.2265 0.0028 16 4 10 -0.2052 -0.0538 16 4 11 0.1873 -0.0643 16 4 12 0.3630 0.0123 16 5 0 0.2387 0.0548 16 5 1 -0.3537 0.0824 16 5 2 -0.4677 0.0806 16 5 3 0.2358 0.0555 16 5 4 0.7302 0.0236 16 5 5 0.3134 0.0075 16 5 6 -0.1550 0.0043 16 5 7 0.0203 -0.0278 16 5 8 0.2392 -0.0685 16 5 9 0.0728 -0.0429 16 5 10 -0.0455 0.0009 16 5 11 0.0760 -0.0587 16 5 12 0.1496 -0.1571 16 6 0 0.1474 -0.0749 16 6 1 -0.0350 -0.1018 16 6 2 -0.4810 0.0177 16 6 3 -0.4814 0.0851 16 6 4 0.0321 0.0272 16 6 5 0.3526 -0.0125 16 6 6 0.1945 0.0490 16 6 7 -0.0131 0.0827 16 6 8 0.0229 -0.0076 16 6 9 0.2343 -0.0845 16 6 10 0.5081 -0.0162 16 6 11 0.6096 0.0469 16 6 12 0.3348 -0.0719 16 6 13 -0.0275 -0.2086 16 7 0 -0.3233 0.0747 16 7 1 -0.1700 -0.0791 16 7 2 -0.0949 -0.0349 16 7 3 -0.1885 0.0665 16 7 4 -0.1991 -0.0023 16 7 5 0.1096 -0.0897 16 7 6 0.3945 -0.0213 16 7 7 0.1830 0.0590 16 7 8 -0.2710 0.0124 16 7 9 -0.2435 -0.0595 16 7 10 0.4436 -0.0347 16 7 11 1.0906 0.0403 16 7 12 0.9657 0.0307 16 7 13 0.2649 -0.0844 16 8 0 -0.2466 0.0986 16 8 1 -0.4135 0.0409 16 8 2 -0.2815 -0.0209 16 8 3 0.0266 0.0356 16 8 4 0.1373 0.0095 16 8 5 0.2225 -0.0809 16 8 6 0.4747 -0.0507 16 8 7 0.4393 0.0136 16 8 8 -0.1488 -0.0201 16 8 9 -0.6411 -0.0507 16 8 10 -0.3004 0.0057 16 8 11 0.5946 0.0838 16 8 12 1.0527 0.1110 16 8 13 0.6843 0.0596 16 9 0 0.0117 -0.0839 16 9 1 -0.1051 0.0505 16 9 2 -0.3215 0.0044 16 9 3 -0.3387 -0.0384 16 9 4 -0.0436 -0.0275 16 9 5 0.3595 -0.0202 16 9 6 0.5861 0.0116 16 9 7 0.4753 0.0432 16 9 8 0.0850 0.0166 16 9 9 -0.3855 -0.0267 16 9 10 -0.5915 -0.0273 16 9 11 -0.2560 0.0537 16 9 12 0.3025 0.1970 16 9 13 0.4893 0.2380 16 10 0 -0.0576 -0.2387 16 10 1 0.0469 -0.0540 16 10 2 0.1712 0.0378 16 10 3 -0.2508 -0.0153 16 10 4 -0.5878 -0.0586 16 10 5 -0.1442 -0.0317 16 10 6 0.4272 0.0145 16 10 7 0.3072 0.0263 16 10 8 -0.0617 0.0254 16 10 9 -0.1402 0.0195 16 10 10 -0.2536 -0.0761 16 10 11 -0.4769 -0.1684 16 10 12 -0.3936 -0.0067 16 11 0 0.0506 -0.1936 16 11 1 -0.2255 -0.1295 16 11 2 0.2716 -0.0190 16 11 3 0.3373 0.0411 16 11 4 -0.4029 0.0560 16 11 5 -0.6955 0.0213 16 11 6 -0.2119 -0.0339 16 11 7 -0.0534 -0.0673 16 11 8 -0.3400 -0.0577 16 11 9 -0.2659 -0.0135 16 11 10 -0.0415 -0.0687 16 11 11 -0.2405 -0.2676 16 11 12 -0.4874 -0.3068 16 12 0 0.1765 -0.0410 16 12 1 -0.2206 -0.0039 16 12 2 -0.1022 -0.0336 16 12 3 0.3767 -0.0440 16 12 4 0.2276 0.0797 16 12 5 -0.3672 0.1405 16 12 6 -0.5746 0.0193 16 12 7 -0.5013 -0.0918 16 12 8 -0.4650 -0.0820 16 12 9 -0.2476 -0.0398 16 12 10 0.0252 -0.0521 16 12 11 -0.0333 -0.1452 16 13 0 -0.2683 -0.0793 16 13 1 0.0062 0.0857 16 13 2 -0.0879 0.1250 16 13 3 -0.0002 -0.0286 16 13 4 0.2660 -0.0475 16 13 5 0.2481 0.0753 16 13 6 -0.1178 0.0727 16 13 7 -0.4829 -0.0110 16 13 8 -0.4461 -0.0010 16 13 9 -0.0046 0.0357 16 13 10 0.2852 0.0046 16 14 2 0.2604 0.1139 16 14 3 0.1240 0.1341 16 14 4 0.0439 -0.0010 16 14 5 0.2257 -0.0593 16 14 6 0.2887 -0.0183 16 14 7 0.0037 0.0450 16 14 8 -0.1815 0.0865 17 3 2 0.0957 0.0914 17 3 3 -0.0609 0.0791 17 3 4 -0.0447 -0.0389 17 3 5 0.0199 0.0411 17 3 6 0.1704 0.0769 17 3 7 0.2017 -0.0891 17 4 1 0.2534 0.1331 17 4 2 0.3239 0.0140 17 4 3 0.4244 0.0022 17 4 4 0.3720 -0.0149 17 4 5 0.0163 -0.0113 17 4 6 -0.2038 -0.0121 17 4 7 -0.0731 -0.0759 17 4 8 -0.0572 -0.0933 17 4 9 -0.2703 -0.0248 17 5 0 0.1138 0.1597 17 5 1 -0.0786 0.1817 17 5 2 -0.1571 0.0987 17 5 3 0.1704 0.0132 17 5 4 0.5970 -0.0203 17 5 5 0.4262 -0.0024 17 5 6 -0.1166 0.0342 17 5 7 -0.2211 0.0055 17 5 8 0.0091 -0.0812 17 5 9 -0.0334 -0.0950 17 5 10 -0.2200 -0.0234 17 6 0 0.0427 -0.0225 17 6 1 -0.0616 -0.0298 17 6 2 -0.3431 0.0589 17 6 3 -0.3563 0.0794 17 6 4 0.1608 -0.0339 17 6 5 0.5718 -0.1107 17 6 6 0.3156 0.0003 17 6 7 -0.0712 0.1352 17 6 8 0.0187 0.0604 17 6 9 0.2582 -0.1149 17 6 10 0.2446 -0.1141 17 7 0 -0.1573 0.1117 17 7 1 -0.1208 -0.0600 17 7 2 -0.1229 -0.0305 17 7 3 -0.2181 0.1194 17 7 4 -0.1300 0.0149 17 7 5 0.3176 -0.2451 17 7 6 0.6057 -0.2231 17 7 7 0.3207 0.0412 17 7 8 -0.0405 0.1311 17 7 9 0.0565 -0.0260 17 7 10 0.4012 -0.1426 17 7 11 0.5791 -0.0727 17 8 0 -0.0594 0.1157 17 8 1 -0.1653 0.0700 17 8 2 -0.1382 -0.0362 17 8 3 0.0550 0.0888 17 8 4 0.0795 0.1140 17 8 5 0.1774 -0.1698 17 8 6 0.5776 -0.3254 17 8 7 0.6665 -0.1348 17 8 8 0.1224 0.0412 17 8 9 -0.3317 0.0140 17 8 10 -0.1142 -0.0427 17 8 11 0.4064 -0.0412 17 9 0 -0.0108 -0.1817 17 9 1 0.0893 0.0550 17 9 2 -0.0538 0.0244 17 9 3 -0.0006 -0.0042 17 9 4 0.1183 0.0672 17 9 5 0.1556 -0.0135 17 9 6 0.3816 -0.1624 17 9 7 0.6079 -0.1217 17 9 8 0.3101 -0.0062 17 9 9 -0.3094 0.0087 17 9 10 -0.5412 0.0010 17 9 11 -0.2022 0.0301 17 10 0 -0.2590 -0.4334 17 10 1 0.0615 -0.1653 17 10 2 0.2728 0.0628 17 10 3 0.1844 0.0322 17 10 4 -0.0091 -0.0271 17 10 5 -0.0456 -0.0206 17 10 6 0.1136 -0.0291 17 10 7 0.1941 -0.0314 17 10 8 0.0307 0.0025 17 10 9 -0.2217 0.0273 17 10 10 -0.4206 -0.0026 17 11 1 -0.3009 -0.3368 17 11 2 0.1619 -0.0642 17 11 3 0.5040 0.0997 17 11 4 0.2296 0.0740 17 11 5 -0.1325 0.0121 17 11 6 -0.1253 -0.0276 17 11 7 -0.1746 -0.0609 17 11 8 -0.4654 -0.0670 17 11 9 -0.4880 -0.0150 17 11 10 -0.2530 0.0072 17 12 2 -0.2589 -0.1606 17 12 3 0.2697 -0.0352 17 12 4 0.4630 0.1089 17 12 5 0.1640 0.1711 17 12 6 -0.0750 0.0711 17 12 7 -0.2624 -0.0826 17 12 8 -0.5992 -0.1371 17 13 5 0.3308 0.1399 18 8 5 0.1927 -0.0641 18 8 6 0.4095 -0.4522 0 0 0 0.0 0.0 ; _shelx_fab_checksum 78130 _olex2_date_sample_data_collection 2023-11-10 _olex2_date_sample_submission 2023-11-09 _olex2_exptl_crystal_mounting_method 'oil on 50 micrometre micromount' _olex2_submission_original_sample_id DRH-03-32-2 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.877 _oxdiff_exptl_absorpt_empirical_full_min 0.721 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -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 B1 B 0.5934(5) 0.6670(5) 0.5588(4) 0.0703(15) Uani 1 1 d . . . . . B2 B 0.5495(4) 0.6458(4) 0.4251(3) 0.0558(12) Uani 1 1 d . . . . . C1 C 0.1486(3) 0.6100(3) 0.7776(3) 0.0549(10) Uani 1 1 d . . . . . C2 C 0.0456(3) 0.6684(4) 0.7771(3) 0.0657(12) Uani 1 1 d . . . . . H2 H 0.003640 0.639058 0.771621 0.079 Uiso 1 1 calc R U . . . C3 C 0.0059(4) 0.7700(4) 0.7846(4) 0.0785(15) Uani 1 1 d . . . . . H3 H -0.063716 0.810567 0.783497 0.094 Uiso 1 1 calc R U . . . C4 C 0.0647(4) 0.8130(4) 0.7937(3) 0.0733(13) Uani 1 1 d . . . . . H4 H 0.035702 0.882774 0.799313 0.088 Uiso 1 1 calc R U . . . C5 C 0.1667(4) 0.7554(4) 0.7946(3) 0.0650(11) Uani 1 1 d . . . . . H5 H 0.207162 0.785913 0.801096 0.078 Uiso 1 1 calc R U . . . C6 C 0.2102(3) 0.6531(3) 0.7862(3) 0.0566(10) Uani 1 1 d . . . . . C7 C 0.3202(3) 0.5884(4) 0.7843(3) 0.0671(12) Uani 1 1 d . . . . . H7A H 0.329588 0.573543 0.843934 0.081 Uiso 1 1 calc R U . . . H7B H 0.359758 0.626475 0.753682 0.081 Uiso 1 1 calc R U . . . O1 O 0.5762(2) 0.5980(3) 0.61457(19) 0.0599(7) Uani 1 1 d . . . . . O2 O 0.6332(5) 0.7237(4) 0.5823(3) 0.1141(16) Uani 1 1 d . . . . . O3 O 0.5798(3) 0.6886(2) 0.4746(2) 0.0676(8) Uani 1 1 d . . . . . O4 O 0.5226(3) 0.5721(3) 0.4626(2) 0.0792(11) Uani 1 1 d . . . . . O5 O 0.5472(2) 0.6764(2) 0.34192(19) 0.0574(7) Uani 1 1 d . . . . . P1 P 0.22172(8) 0.47802(9) 0.76033(6) 0.0509(2) Uani 1 1 d . . . . . Pd1 Pd 0.37996(2) 0.45774(2) 0.72865(2) 0.04854(9) Uani 1 1 d . . . . . Pd4 Pd 0.52698(2) 0.51075(2) 0.58041(2) 0.05093(9) Uani 1 1 d . . . . . C8A C 0.194(2) 0.447(2) 0.675(2) 0.066(3) Uani 0.5 1 d G U P A 1 C9A C 0.1830(19) 0.358(2) 0.686(2) 0.087(5) Uani 0.5 1 d G U P A 1 H9A H 0.192895 0.317180 0.737300 0.105 Uiso 0.5 1 calc R U P A 1 C10A C 0.157(3) 0.330(2) 0.622(3) 0.125(6) Uani 0.5 1 d G U P A 1 H10A H 0.149731 0.269947 0.629840 0.150 Uiso 0.5 1 calc R U P A 1 C11A C 0.143(3) 0.390(2) 0.547(2) 0.118(6) Uani 0.5 1 d G U P A 1 H11A H 0.125368 0.371244 0.503578 0.142 Uiso 0.5 1 calc R U P A 1 C12A C 0.154(3) 0.4787(19) 0.5360(19) 0.089(6) Uani 0.5 1 d G . P A 1 H12A H 0.144169 0.519776 0.484777 0.106 Uiso 0.5 1 calc R U P A 1 C13A C 0.180(3) 0.5067(19) 0.600(2) 0.074(3) Uani 0.5 1 d DG U P A 1 C14A C 0.206(7) 0.593(4) 0.576(7) 0.082(5) Uani 0.5 1 d D . P A 1 H14A H 0.209077 0.611974 0.514824 0.122 Uiso 0.5 1 calc R U P A 1 H14B H 0.271927 0.575610 0.588687 0.122 Uiso 0.5 1 calc R U P A 1 H14C H 0.153259 0.649904 0.609115 0.122 Uiso 0.5 1 calc R U P A 1 C15A C 0.1922(11) 0.4039(13) 0.8608(10) 0.0583(16) Uani 0.5 1 d . . P A 1 C16A C 0.2725(12) 0.3525(11) 0.9009(10) 0.078(3) Uani 0.5 1 d . . P A 1 H16A H 0.336628 0.354513 0.877787 0.094 Uiso 0.5 1 calc R U P A 1 C17A C 0.2548(11) 0.2956(10) 0.9793(9) 0.089(3) Uani 0.5 1 d . . P A 1 H17A H 0.308371 0.258114 1.008702 0.106 Uiso 0.5 1 calc R U P A 1 C18A C 0.1628(12) 0.2951(13) 1.0113(11) 0.103(4) Uani 0.5 1 d . . P A 1 H18A H 0.152111 0.258308 1.063854 0.124 Uiso 0.5 1 calc R U P A 1 C19A C 0.0833(15) 0.3471(16) 0.9695(12) 0.133(5) Uani 0.5 1 d . . P A 1 H19A H 0.019518 0.343984 0.991980 0.160 Uiso 0.5 1 calc R U P A 1 C20A C 0.0976(11) 0.4018(11) 0.8969(10) 0.087(3) Uani 0.5 1 d . . P A 1 C21A C 0.0035(10) 0.4606(10) 0.8523(9) 0.093(3) Uani 0.5 1 d . . P A 1 H21A H -0.041182 0.524142 0.878647 0.140 Uiso 0.5 1 calc R U P A 1 H21B H -0.034750 0.420658 0.859578 0.140 Uiso 0.5 1 calc R U P A 1 H21C H 0.028229 0.473267 0.791110 0.140 Uiso 0.5 1 calc R U P A 1 C22A C 0.8064(8) 0.0957(9) 0.6470(8) 0.058(2) Uani 0.5 1 d . . P B 1 C23A C 0.8919(11) 0.0022(10) 0.6209(10) 0.080(3) Uani 0.5 1 d . . P B 1 H23A H 0.882525 -0.052647 0.610363 0.096 Uiso 0.5 1 calc R U P B 1 C24A C 0.9859(13) -0.0028(18) 0.6123(15) 0.116(7) Uani 0.5 1 d . . P B 1 H24A H 1.043372 -0.062467 0.593430 0.139 Uiso 0.5 1 calc R U P B 1 C25A C 1.0016(12) 0.0669(16) 0.6277(15) 0.108(4) Uani 0.5 1 d . . P B 1 H25A H 1.070002 0.056129 0.622496 0.129 Uiso 0.5 1 calc R U P B 1 C26A C 0.9204(10) 0.1632(12) 0.6532(12) 0.092(4) Uani 0.5 1 d . . P B 1 H26A H 0.934632 0.215799 0.661552 0.111 Uiso 0.5 1 calc R U P B 1 C27A C 0.8235(15) 0.1747(13) 0.6644(14) 0.074(4) Uani 0.5 1 d . . P B 1 C28A C 0.7295(14) 0.2679(12) 0.6900(14) 0.070(3) Uani 0.5 1 d . . P B 1 H28A H 0.742384 0.324742 0.658129 0.084 Uiso 0.5 1 calc R U P B 1 H28B H 0.721075 0.274237 0.751456 0.084 Uiso 0.5 1 calc R U P B 1 C29A C 0.6844(11) 0.0756(7) 0.5534(5) 0.073(2) Uani 0.5 1 d G . P B 1 C30A C 0.6803(12) -0.0159(7) 0.5625(6) 0.110(4) Uani 0.5 1 d G . P B 1 H30A H 0.670612 -0.048029 0.617802 0.132 Uiso 0.5 1 calc R U P B 1 C31A C 0.6905(13) -0.0606(7) 0.4907(7) 0.134(5) Uani 0.5 1 d G . P B 1 H31A H 0.687738 -0.123170 0.496882 0.160 Uiso 0.5 1 calc R U P B 1 C32A C 0.7047(13) -0.0136(10) 0.4097(6) 0.112(4) Uani 0.5 1 d G . P B 1 H32A H 0.711670 -0.044131 0.360641 0.135 Uiso 0.5 1 calc R U P B 1 C33A C 0.7088(12) 0.0780(10) 0.4006(5) 0.085(3) Uani 0.5 1 d G . P B 1 H33A H 0.718477 0.110050 0.345320 0.101 Uiso 0.5 1 calc R U P B 1 C34A C 0.6986(11) 0.1226(8) 0.4725(6) 0.067(3) Uani 0.5 1 d G . P B 1 C35A C 0.706(2) 0.220(4) 0.466(3) 0.082(5) Uani 0.5 1 d . . P B 1 H35A H 0.646876 0.265900 0.504686 0.122 Uiso 0.5 1 calc R U P B 1 H35B H 0.708293 0.248696 0.407343 0.122 Uiso 0.5 1 calc R U P B 1 H35C H 0.768587 0.207925 0.483101 0.122 Uiso 0.5 1 calc R U P B 1 C36A C 0.6326(10) 0.0471(7) 0.7462(8) 0.069(2) Uani 0.5 1 d . . P B 1 C37A C 0.7008(12) 0.0002(10) 0.8013(9) 0.085(3) Uani 0.5 1 d . . P B 1 H37A H 0.764248 0.004272 0.788785 0.102 Uiso 0.5 1 calc R U P B 1 C38A C 0.6711(13) -0.0540(12) 0.8767(9) 0.089(3) Uani 0.5 1 d . . P B 1 H38A H 0.715310 -0.090583 0.914751 0.107 Uiso 0.5 1 calc R U P B 1 C39A C 0.5773(19) -0.0504(14) 0.8911(10) 0.122(6) Uani 0.5 1 d . . P B 1 H39A H 0.554461 -0.081614 0.943123 0.146 Uiso 0.5 1 calc R U P B 1 C40A C 0.5128(15) -0.0052(10) 0.8366(11) 0.114(4) Uani 0.5 1 d . . P B 1 H40A H 0.449450 -0.009592 0.849493 0.136 Uiso 0.5 1 calc R U P B 1 C41A C 0.5399(11) 0.0483(9) 0.7607(10) 0.089(3) Uani 0.5 1 d . . P B 1 C42A C 0.4690(12) 0.0962(10) 0.7029(11) 0.107(3) Uani 0.5 1 d . . P B 1 H42A H 0.491612 0.054524 0.654767 0.161 Uiso 0.5 1 calc R U P B 1 H42B H 0.467584 0.161661 0.681247 0.161 Uiso 0.5 1 calc R U P B 1 H42C H 0.400502 0.104346 0.734116 0.161 Uiso 0.5 1 calc R U P B 1 C43A C 0.6874(8) 0.4783(9) 0.8970(6) 0.0548(19) Uani 0.5 1 d . . P B 1 C44A C 0.7662(8) 0.4606(10) 0.9401(7) 0.073(2) Uani 0.5 1 d . . P B 1 H44A H 0.790238 0.509957 0.936174 0.088 Uiso 0.5 1 calc R U P B 1 C45A C 0.8055(10) 0.3741(11) 0.9859(7) 0.080(2) Uani 0.5 1 d . . P B 1 H45A H 0.859513 0.361249 1.012185 0.096 Uiso 0.5 1 calc R U P B 1 C46A C 0.7683(9) 0.3042(11) 0.9951(7) 0.079(3) Uani 0.5 1 d . . P B 1 H46A H 0.797436 0.242709 1.026735 0.095 Uiso 0.5 1 calc R U P B 1 C47A C 0.6869(8) 0.3239(9) 0.9576(7) 0.066(2) Uani 0.5 1 d . . P B 1 H47A H 0.658423 0.277264 0.966775 0.079 Uiso 0.5 1 calc R U P B 1 C48A C 0.6488(8) 0.4098(8) 0.9079(7) 0.058(2) Uani 0.5 1 d . . P B 1 C49A C 0.5608(13) 0.4353(9) 0.8626(11) 0.053(2) Uani 0.5 1 d . . P B 1 H49A H 0.494729 0.472916 0.900973 0.063 Uiso 0.5 1 calc R U P B 1 H49B H 0.561295 0.372725 0.851305 0.063 Uiso 0.5 1 calc R U P B 1 C50A C 0.5350(8) 0.6846(9) 0.8966(7) 0.064(2) Uani 0.5 1 d . . P B 1 C51A C 0.5435(9) 0.6740(10) 0.9825(7) 0.077(2) Uani 0.5 1 d . . P B 1 H51A H 0.597657 0.617328 1.001318 0.092 Uiso 0.5 1 calc R U P B 1 C52A C 0.4733(10) 0.7458(10) 1.0400(8) 0.090(3) Uani 0.5 1 d . . P B 1 H52A H 0.480885 0.740921 1.096914 0.109 Uiso 0.5 1 calc R U P B 1 C53A C 0.3935(12) 0.8233(12) 1.0117(10) 0.099(3) Uani 0.5 1 d . . P B 1 H53A H 0.342872 0.870462 1.051055 0.119 Uiso 0.5 1 calc R U P B 1 C54A C 0.3834(10) 0.8357(10) 0.9269(10) 0.089(3) Uani 0.5 1 d . . P B 1 H54A H 0.328384 0.891814 0.908653 0.107 Uiso 0.5 1 calc R U P B 1 C55A C 0.4558(9) 0.7641(10) 0.8691(9) 0.074(2) Uani 0.5 1 d . . P B 1 C56A C 0.4423(19) 0.7821(18) 0.7800(11) 0.097(5) Uani 0.5 1 d . U P B 1 H56A H 0.503525 0.784711 0.740964 0.145 Uiso 0.5 1 calc R U P B 1 H56B H 0.383217 0.845548 0.774413 0.145 Uiso 0.5 1 calc R U P B 1 H56C H 0.431342 0.727942 0.765736 0.145 Uiso 0.5 1 calc R U P B 1 C57A C 0.7283(10) 0.6240(8) 0.7698(8) 0.055(2) Uani 0.5 1 d . U P B 1 C58A C 0.7125(16) 0.7221(12) 0.7727(13) 0.069(3) Uani 0.5 1 d . . P B 1 H58A H 0.652826 0.765943 0.808814 0.083 Uiso 0.5 1 calc R U P B 1 C59A C 0.782(2) 0.7555(15) 0.7244(18) 0.077(4) Uani 0.5 1 d . . P B 1 H59A H 0.770341 0.822406 0.726999 0.093 Uiso 0.5 1 calc R U P B 1 C60A C 0.877(2) 0.6866(11) 0.666(2) 0.067(4) Uani 0.5 1 d . . P B 1 H60A H 0.926303 0.707730 0.630426 0.081 Uiso 0.5 1 calc R U P B 1 C61A C 0.8866(19) 0.5922(14) 0.6700(17) 0.056(3) Uani 0.5 1 d . . P B 1 H61A H 0.944550 0.546556 0.633872 0.067 Uiso 0.5 1 calc R U P B 1 C62A C 0.822(2) 0.5592(17) 0.7193(18) 0.057(4) Uani 0.5 1 d . . P B 1 C63A C 0.842(3) 0.4524(16) 0.712(2) 0.067(5) Uani 0.5 1 d . . P B 1 H63A H 0.851187 0.414599 0.766954 0.100 Uiso 0.5 1 calc R U P B 1 H63B H 0.903323 0.421720 0.667642 0.100 Uiso 0.5 1 calc R U P B 1 H63C H 0.783438 0.452177 0.696569 0.100 Uiso 0.5 1 calc R U P B 1 F1A F 0.528(2) 0.4356(15) 0.698(2) 0.062(3) Uani 0.5 1 d . U P B 1 P2A P 0.6753(3) 0.1241(3) 0.6544(2) 0.0566(7) Uani 0.5 1 d . . P B 1 P3A P 0.6291(2) 0.5835(3) 0.82578(19) 0.0493(6) Uani 0.5 1 d . . P B 1 Pd2A Pd 0.59587(12) 0.28422(11) 0.67345(11) 0.0449(3) Uani 0.5 1 d . . P B 1 Pd3A Pd 0.57429(14) 0.51701(9) 0.75089(12) 0.0437(3) Uani 0.5 1 d . . P B 1 C8B C 0.176(2) 0.441(2) 0.678(2) 0.066(3) Uani 0.5 1 d G U P A 2 C9B C 0.154(2) 0.359(2) 0.698(2) 0.087(5) Uani 0.5 1 d G U P A 2 H9B H 0.149491 0.328809 0.754466 0.105 Uiso 0.5 1 calc R U P A 2 C10B C 0.138(3) 0.320(2) 0.635(3) 0.125(6) Uani 0.5 1 d G U P A 2 H10B H 0.122477 0.264101 0.647899 0.150 Uiso 0.5 1 calc R U P A 2 C11B C 0.144(3) 0.364(2) 0.552(2) 0.118(6) Uani 0.5 1 d G U P A 2 H11B H 0.132796 0.338003 0.508480 0.142 Uiso 0.5 1 calc R U P A 2 C12B C 0.166(3) 0.447(2) 0.5322(19) 0.089(6) Uani 0.5 1 d G U P A 2 H12B H 0.170131 0.476615 0.475627 0.106 Uiso 0.5 1 calc R U P A 2 C13B C 0.182(3) 0.4851(19) 0.596(2) 0.074(3) Uani 0.5 1 d DG U P A 2 C14B C 0.202(7) 0.576(4) 0.574(7) 0.082(5) Uani 0.5 1 d D . P A 2 H14D H 0.253457 0.569086 0.603233 0.122 Uiso 0.5 1 calc R U P A 2 H14E H 0.138673 0.634444 0.592293 0.122 Uiso 0.5 1 calc R U P A 2 H14F H 0.226652 0.582561 0.511878 0.122 Uiso 0.5 1 calc R U P A 2 C15B C 0.1773(9) 0.4143(11) 0.8557(8) 0.0583(16) Uani 0.5 1 d G . P A 2 C16B C 0.0725(8) 0.4526(9) 0.8879(8) 0.087(3) Uani 0.5 1 d G . P A 2 H16B H 0.028022 0.508267 0.858729 0.104 Uiso 0.5 1 calc R U P A 2 C17B C 0.0329(6) 0.4096(8) 0.9628(7) 0.133(5) Uani 0.5 1 d G . P A 2 H17B H -0.038634 0.435867 0.984749 0.160 Uiso 0.5 1 calc R U P A 2 C18B C 0.0981(8) 0.3282(8) 1.0055(6) 0.103(4) Uani 0.5 1 d G . P A 2 H18B H 0.071028 0.298853 1.056626 0.124 Uiso 0.5 1 calc R U P A 2 C19B C 0.2028(7) 0.2899(7) 0.9733(7) 0.089(3) Uani 0.5 1 d G . P A 2 H19B H 0.247348 0.234238 1.002485 0.106 Uiso 0.5 1 calc R U P A 2 C20B C 0.2424(6) 0.3329(9) 0.8984(9) 0.078(3) Uani 0.5 1 d G . P A 2 C21B C 0.3484(9) 0.2853(10) 0.8646(9) 0.093(3) Uani 0.5 1 d . . P A 2 H21D H 0.360608 0.274550 0.804047 0.140 Uiso 0.5 1 calc R U P A 2 H21E H 0.377682 0.220981 0.896256 0.140 Uiso 0.5 1 calc R U P A 2 H21F H 0.380332 0.327314 0.869857 0.140 Uiso 0.5 1 calc R U P A 2 C22B C 0.8270(9) 0.1304(11) 0.6499(8) 0.058(2) Uani 0.5 1 d . . P B 2 C23B C 0.9124(11) 0.0463(9) 0.6163(10) 0.080(3) Uani 0.5 1 d . . P B 2 H23B H 0.904965 -0.010307 0.607320 0.096 Uiso 0.5 1 calc R U P B 2 C24B C 1.0113(16) 0.046(2) 0.5956(18) 0.116(7) Uani 0.5 1 d . . P B 2 H24B H 1.071048 -0.009691 0.571901 0.139 Uiso 0.5 1 calc R U P B 2 C25B C 1.0142(10) 0.1297(13) 0.6119(12) 0.108(4) Uani 0.5 1 d . . P B 2 H25B H 1.079005 0.130885 0.599874 0.129 Uiso 0.5 1 calc R U P B 2 C26B C 0.9288(10) 0.2144(12) 0.6452(12) 0.092(4) Uani 0.5 1 d . . P B 2 H26B H 0.936125 0.270550 0.655408 0.111 Uiso 0.5 1 calc R U P B 2 C27B C 0.8314(15) 0.2148(11) 0.6633(14) 0.074(4) Uani 0.5 1 d . . P B 2 C28B C 0.7369(14) 0.3006(12) 0.6988(14) 0.070(3) Uani 0.5 1 d . . P B 2 H28C H 0.742629 0.362399 0.671336 0.084 Uiso 0.5 1 calc R U P B 2 H28D H 0.732918 0.299866 0.760675 0.084 Uiso 0.5 1 calc R U P B 2 C29B C 0.6880(11) 0.0932(7) 0.5806(5) 0.073(2) Uani 0.5 1 d G . P B 2 C30B C 0.6687(12) 0.0093(7) 0.5943(5) 0.110(4) Uani 0.5 1 d G . P B 2 H30B H 0.656789 -0.019514 0.650755 0.132 Uiso 0.5 1 calc R U P B 2 C31B C 0.6670(13) -0.0324(8) 0.5256(7) 0.134(5) Uani 0.5 1 d G . P B 2 H31B H 0.653856 -0.089773 0.534962 0.160 Uiso 0.5 1 calc R U P B 2 C32B C 0.6845(12) 0.0098(10) 0.4430(6) 0.112(4) Uani 0.5 1 d G . P B 2 H32B H 0.683288 -0.018745 0.395997 0.135 Uiso 0.5 1 calc R U P B 2 C33B C 0.7037(12) 0.0937(10) 0.4292(5) 0.085(3) Uani 0.5 1 d G . P B 2 H33B H 0.715653 0.122542 0.372825 0.101 Uiso 0.5 1 calc R U P B 2 C34B C 0.7054(11) 0.1354(9) 0.4980(6) 0.067(3) Uani 0.5 1 d G . P B 2 C35B C 0.733(2) 0.221(4) 0.472(3) 0.082(5) Uani 0.5 1 d . . P B 2 H35D H 0.672967 0.282738 0.490051 0.122 Uiso 0.5 1 calc R U P B 2 H35E H 0.756384 0.225344 0.409671 0.122 Uiso 0.5 1 calc R U P B 2 H35F H 0.787386 0.211336 0.499243 0.122 Uiso 0.5 1 calc R U P B 2 C36B C 0.6743(10) 0.0637(8) 0.7608(8) 0.069(2) Uani 0.5 1 d . . P B 2 C37B C 0.7584(12) 0.0087(10) 0.8034(9) 0.085(3) Uani 0.5 1 d . . P B 2 H37B H 0.822230 0.011683 0.781035 0.102 Uiso 0.5 1 calc R U P B 2 C38B C 0.7429(11) -0.0478(9) 0.8767(8) 0.089(3) Uani 0.5 1 d . . P B 2 H38B H 0.798750 -0.086726 0.903281 0.107 Uiso 0.5 1 calc R U P B 2 C39B C 0.6529(19) -0.0513(15) 0.9135(11) 0.122(6) Uani 0.5 1 d . . P B 2 H39B H 0.644590 -0.090708 0.964981 0.146 Uiso 0.5 1 calc R U P B 2 C40B C 0.5751(15) 0.0034(11) 0.8741(12) 0.114(4) Uani 0.5 1 d . . P B 2 H40B H 0.511746 0.000131 0.898789 0.136 Uiso 0.5 1 calc R U P B 2 C41B C 0.5808(11) 0.0631(9) 0.8013(10) 0.089(3) Uani 0.5 1 d . . P B 2 C42B C 0.4877(12) 0.1205(11) 0.7680(11) 0.107(3) Uani 0.5 1 d . . P B 2 H42D H 0.488118 0.183159 0.739097 0.161 Uiso 0.5 1 calc R U P B 2 H42E H 0.427818 0.134959 0.815579 0.161 Uiso 0.5 1 calc R U P B 2 H42F H 0.484961 0.081601 0.727312 0.161 Uiso 0.5 1 calc R U P B 2 C43B C 0.6708(7) 0.5375(8) 0.8936(6) 0.0548(19) Uani 0.5 1 d . . P B 2 C44B C 0.7406(8) 0.5351(10) 0.9368(7) 0.073(2) Uani 0.5 1 d . . P B 2 H44B H 0.761047 0.587806 0.927578 0.088 Uiso 0.5 1 calc R U P B 2 C45B C 0.7793(9) 0.4540(10) 0.9936(7) 0.080(2) Uani 0.5 1 d . . P B 2 H45B H 0.826724 0.450516 1.023708 0.096 Uiso 0.5 1 calc R U P B 2 C46B C 0.7482(10) 0.3787(11) 1.0056(7) 0.079(3) Uani 0.5 1 d . . P B 2 H46B H 0.774537 0.322641 1.043782 0.095 Uiso 0.5 1 calc R U P B 2 C47B C 0.6789(8) 0.3849(9) 0.9622(7) 0.066(2) Uani 0.5 1 d . . P B 2 H47B H 0.658951 0.331978 0.970359 0.079 Uiso 0.5 1 calc R U P B 2 C48B C 0.6374(9) 0.4655(9) 0.9072(7) 0.058(2) Uani 0.5 1 d . . P B 2 C49B C 0.5613(12) 0.4762(9) 0.8608(10) 0.053(2) Uani 0.5 1 d . . P B 2 H49C H 0.492323 0.511232 0.896498 0.063 Uiso 0.5 1 calc R U P B 2 H49D H 0.569856 0.408950 0.852952 0.063 Uiso 0.5 1 calc R U P B 2 C50B C 0.5222(9) 0.7411(9) 0.8676(7) 0.064(2) Uani 0.5 1 d . . P B 2 C51B C 0.5236(9) 0.7496(10) 0.9495(7) 0.077(2) Uani 0.5 1 d . . P B 2 H51B H 0.578209 0.701027 0.973893 0.092 Uiso 0.5 1 calc R U P B 2 C52B C 0.4474(12) 0.8270(11) 0.9978(9) 0.090(3) Uani 0.5 1 d . . P B 2 H52B H 0.446727 0.829167 1.055939 0.109 Uiso 0.5 1 calc R U P B 2 C53B C 0.3721(10) 0.9013(12) 0.9592(9) 0.099(3) Uani 0.5 1 d . . P B 2 H53B H 0.321254 0.956869 0.990214 0.119 Uiso 0.5 1 calc R U P B 2 C54B C 0.3707(10) 0.8953(10) 0.8781(10) 0.089(3) Uani 0.5 1 d . . P B 2 H54B H 0.318945 0.946806 0.852352 0.107 Uiso 0.5 1 calc R U P B 2 C55B C 0.4451(9) 0.8135(9) 0.8308(9) 0.074(2) Uani 0.5 1 d . . P B 2 C56B C 0.4458(19) 0.8109(18) 0.7403(11) 0.097(5) Uani 0.5 1 d . U P B 2 H56D H 0.499845 0.827976 0.703195 0.145 Uiso 0.5 1 calc R U P B 2 H56E H 0.379746 0.859166 0.728234 0.145 Uiso 0.5 1 calc R U P B 2 H56F H 0.458293 0.743938 0.729471 0.145 Uiso 0.5 1 calc R U P B 2 C57B C 0.7237(10) 0.6641(9) 0.7513(9) 0.055(2) Uani 0.5 1 d . U P B 2 C58B C 0.7142(16) 0.7611(13) 0.7482(12) 0.069(3) Uani 0.5 1 d . . P B 2 H58B H 0.653554 0.809901 0.779135 0.083 Uiso 0.5 1 calc R U P B 2 C59B C 0.789(2) 0.7874(15) 0.7024(18) 0.077(4) Uani 0.5 1 d . . P B 2 H59B H 0.780416 0.854066 0.701161 0.093 Uiso 0.5 1 calc R U P B 2 C60B C 0.871(2) 0.7230(11) 0.661(2) 0.067(4) Uani 0.5 1 d . . P B 2 H60B H 0.922335 0.743784 0.629394 0.081 Uiso 0.5 1 calc R U P B 2 C61B C 0.8900(19) 0.6253(14) 0.6594(17) 0.056(3) Uani 0.5 1 d . . P B 2 H61B H 0.954013 0.579435 0.629798 0.067 Uiso 0.5 1 calc R U P B 2 C62B C 0.809(2) 0.5924(17) 0.7042(18) 0.057(4) Uani 0.5 1 d . . P B 2 C63B C 0.829(3) 0.4882(14) 0.702(3) 0.067(5) Uani 0.5 1 d . . P B 2 H63D H 0.835624 0.454679 0.759288 0.100 Uiso 0.5 1 calc R U P B 2 H63E H 0.892730 0.454815 0.660681 0.100 Uiso 0.5 1 calc R U P B 2 H63F H 0.772722 0.485520 0.685971 0.100 Uiso 0.5 1 calc R U P B 2 F1B F 0.527(2) 0.4590(15) 0.699(2) 0.062(3) Uani 0.5 1 d . U P B 2 P2B P 0.6962(3) 0.1461(3) 0.6685(3) 0.0640(9) Uani 0.5 1 d . . P B 2 P3B P 0.6208(3) 0.6316(3) 0.8098(2) 0.0584(8) Uani 0.5 1 d . . P B 2 Pd2B Pd 0.60367(13) 0.30710(12) 0.68505(12) 0.0491(3) Uani 0.5 1 d . . P B 2 Pd3B Pd 0.57043(15) 0.55174(9) 0.74413(13) 0.0475(3) Uani 0.5 1 d . . P B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 B1 0.080(4) 0.076(4) 0.061(3) -0.017(3) -0.017(3) -0.033(3) B2 0.038(2) 0.061(3) 0.048(3) -0.007(2) 0.0032(19) -0.011(2) C1 0.039(2) 0.071(3) 0.036(2) 0.0034(18) -0.0043(16) -0.0125(19) C2 0.043(2) 0.075(3) 0.062(3) 0.006(2) -0.008(2) -0.016(2) C3 0.050(3) 0.073(3) 0.078(4) 0.007(3) -0.011(2) -0.003(2) C4 0.057(3) 0.068(3) 0.069(3) -0.004(2) -0.009(2) -0.008(2) C5 0.057(3) 0.071(3) 0.052(3) -0.009(2) -0.005(2) -0.017(2) C6 0.046(2) 0.066(3) 0.040(2) -0.0044(19) -0.0060(17) -0.010(2) C7 0.047(2) 0.069(3) 0.074(3) -0.015(2) -0.010(2) -0.015(2) O1 0.0556(17) 0.082(2) 0.0449(16) -0.0160(15) -0.0080(13) -0.0295(16) O2 0.164(5) 0.112(3) 0.104(3) -0.023(3) -0.038(3) -0.080(4) O3 0.080(2) 0.0638(18) 0.0601(19) -0.0102(15) -0.0109(16) -0.0317(17) O4 0.113(3) 0.122(3) 0.0419(17) 0.0157(18) -0.0260(18) -0.086(3) O5 0.0475(15) 0.0560(16) 0.0485(16) 0.0021(13) -0.0050(12) -0.0099(13) P1 0.0383(5) 0.0666(6) 0.0374(5) -0.0015(4) -0.0047(4) -0.0161(5) Pd1 0.03387(14) 0.05732(17) 0.03890(15) 0.00085(12) -0.00509(11) -0.00917(12) Pd4 0.04480(16) 0.0773(2) 0.03318(15) -0.00205(13) -0.01005(11) -0.02782(15) C8A 0.046(8) 0.104(5) 0.048(3) -0.014(3) -0.004(5) -0.033(5) C9A 0.091(15) 0.115(5) 0.075(8) -0.014(5) -0.014(9) -0.060(9) C10A 0.148(15) 0.144(9) 0.114(11) -0.037(7) -0.025(11) -0.081(8) C11A 0.116(6) 0.157(17) 0.083(6) -0.038(10) -0.028(5) -0.045(10) C12A 0.071(8) 0.118(17) 0.058(4) -0.037(9) -0.011(4) -0.015(12) C13A 0.057(3) 0.103(9) 0.046(4) -0.004(6) -0.013(3) -0.019(6) C14A 0.062(5) 0.111(16) 0.050(5) 0.012(13) -0.015(4) -0.023(11) C15A 0.056(4) 0.068(4) 0.042(3) 0.002(2) -0.004(3) -0.024(3) C16A 0.081(8) 0.085(6) 0.055(3) 0.025(4) -0.007(5) -0.038(5) C17A 0.092(9) 0.096(5) 0.084(6) 0.029(5) -0.040(6) -0.047(7) C18A 0.077(8) 0.117(10) 0.098(7) -0.003(7) 0.034(9) -0.058(9) C19A 0.097(9) 0.134(11) 0.110(8) 0.077(9) -0.014(7) -0.034(8) C20A 0.071(7) 0.108(11) 0.063(5) 0.041(7) -0.012(4) -0.040(8) C21A 0.074(5) 0.097(6) 0.091(6) 0.031(5) -0.024(5) -0.031(5) C22A 0.041(5) 0.063(7) 0.065(4) -0.010(5) -0.024(3) -0.008(3) C23A 0.067(6) 0.067(7) 0.083(5) -0.032(6) -0.029(4) 0.009(5) C24A 0.048(8) 0.147(18) 0.115(11) -0.060(12) -0.013(7) 0.007(7) C25A 0.040(4) 0.117(11) 0.146(11) -0.051(10) -0.017(5) -0.004(6) C26A 0.043(4) 0.102(10) 0.132(7) -0.049(9) -0.026(4) -0.011(6) C27A 0.052(4) 0.069(11) 0.093(5) -0.021(9) -0.030(4) -0.005(7) C28A 0.039(3) 0.067(9) 0.102(6) -0.019(7) -0.031(3) -0.007(5) C29A 0.088(5) 0.069(5) 0.048(7) -0.012(4) -0.033(5) -0.009(4) C30A 0.172(10) 0.069(7) 0.066(9) -0.019(5) -0.046(8) -0.015(7) C31A 0.163(14) 0.097(10) 0.119(14) -0.033(9) -0.023(11) -0.033(10) C32A 0.129(10) 0.110(9) 0.085(10) -0.045(7) -0.032(8) -0.021(8) C33A 0.088(5) 0.112(8) 0.050(8) -0.028(6) -0.021(7) -0.028(5) C34A 0.059(4) 0.085(5) 0.043(7) -0.016(5) -0.024(5) -0.009(3) C35A 0.036(13) 0.106(5) 0.073(6) -0.003(4) 0.006(9) -0.016(12) C36A 0.075(7) 0.038(4) 0.075(5) -0.005(3) -0.018(4) -0.006(4) C37A 0.097(9) 0.070(4) 0.061(4) -0.019(3) -0.017(6) -0.007(6) C38A 0.098(8) 0.076(5) 0.056(5) -0.008(4) -0.018(6) -0.004(6) C39A 0.186(18) 0.082(6) 0.061(7) -0.017(6) 0.007(8) -0.042(10) C40A 0.133(11) 0.062(5) 0.115(10) 0.001(6) 0.006(7) -0.036(6) C41A 0.090(7) 0.055(4) 0.109(8) -0.008(5) -0.009(5) -0.027(4) C42A 0.109(7) 0.073(6) 0.136(11) 0.020(6) -0.025(7) -0.047(6) C43A 0.039(4) 0.072(5) 0.042(3) -0.021(5) -0.009(2) -0.008(5) C44A 0.055(4) 0.105(6) 0.060(4) -0.012(6) -0.026(3) -0.023(5) C45A 0.070(5) 0.118(7) 0.054(4) -0.007(5) -0.034(4) -0.031(6) C46A 0.060(5) 0.107(7) 0.052(4) -0.002(5) -0.026(4) -0.014(6) C47A 0.058(4) 0.088(6) 0.047(3) 0.008(5) -0.020(3) -0.028(5) C48A 0.038(3) 0.077(6) 0.032(2) -0.013(5) -0.007(2) 0.001(6) C49A 0.047(3) 0.067(8) 0.045(3) 0.000(6) -0.013(2) -0.025(6) C50A 0.053(4) 0.073(6) 0.058(5) -0.020(4) -0.014(4) -0.013(5) C51A 0.070(5) 0.096(6) 0.057(5) -0.022(4) -0.005(4) -0.028(5) C52A 0.094(6) 0.101(6) 0.065(6) -0.036(5) -0.004(5) -0.028(6) C53A 0.078(6) 0.113(8) 0.086(7) -0.034(5) 0.004(5) -0.025(6) C54A 0.069(5) 0.080(7) 0.107(9) -0.028(5) -0.018(5) -0.015(5) C55A 0.049(4) 0.074(7) 0.083(8) -0.022(5) -0.026(5) -0.001(5) C56A 0.084(5) 0.097(12) 0.100(13) -0.035(9) -0.029(10) -0.016(7) C57A 0.054(3) 0.060(6) 0.053(5) -0.006(4) -0.024(3) -0.019(5) C58A 0.055(3) 0.076(11) 0.078(10) -0.013(7) -0.023(6) -0.022(8) C59A 0.073(5) 0.066(12) 0.107(14) -0.004(8) -0.038(8) -0.032(8) C60A 0.062(5) 0.049(12) 0.095(6) -0.010(11) -0.035(4) -0.016(10) C61A 0.051(3) 0.059(12) 0.068(7) -0.008(8) -0.015(4) -0.030(8) C62A 0.043(6) 0.075(14) 0.046(9) -0.003(8) -0.026(4) -0.010(9) C63A 0.049(8) 0.073(16) 0.064(8) -0.013(11) -0.008(5) -0.013(12) F1A 0.0522(14) 0.072(7) 0.0544(15) -0.004(6) -0.0155(12) -0.018(5) P2A 0.0468(16) 0.0505(17) 0.0600(18) -0.0023(13) -0.0165(12) -0.0079(12) P3A 0.0421(12) 0.0634(18) 0.0381(13) -0.0118(14) -0.0088(9) -0.0158(15) Pd2A 0.0352(4) 0.0470(7) 0.0458(5) -0.0063(4) -0.0140(3) -0.0076(4) Pd3A 0.0371(4) 0.0551(8) 0.0347(4) -0.0066(6) -0.0096(3) -0.0139(6) C8B 0.046(8) 0.104(5) 0.048(3) -0.014(3) -0.004(5) -0.033(5) C9B 0.091(15) 0.115(5) 0.075(8) -0.014(5) -0.014(9) -0.060(9) C10B 0.148(15) 0.144(9) 0.114(11) -0.037(7) -0.025(11) -0.081(8) C11B 0.116(6) 0.157(17) 0.083(6) -0.038(10) -0.028(5) -0.045(10) C12B 0.071(8) 0.118(17) 0.058(4) -0.037(9) -0.011(4) -0.015(12) C13B 0.057(3) 0.103(9) 0.046(4) -0.004(6) -0.013(3) -0.019(6) C14B 0.062(5) 0.111(16) 0.050(5) 0.012(13) -0.015(4) -0.023(11) C15B 0.056(4) 0.068(4) 0.042(3) 0.002(2) -0.004(3) -0.024(3) C16B 0.071(7) 0.108(11) 0.063(5) 0.041(7) -0.012(4) -0.040(8) C17B 0.097(9) 0.134(11) 0.110(8) 0.077(9) -0.014(7) -0.034(8) C18B 0.077(8) 0.117(10) 0.098(7) -0.003(7) 0.034(9) -0.058(9) C19B 0.092(9) 0.096(5) 0.084(6) 0.029(5) -0.040(6) -0.047(7) C20B 0.081(8) 0.085(6) 0.055(3) 0.025(4) -0.007(5) -0.038(5) C21B 0.074(5) 0.097(6) 0.091(6) 0.031(5) -0.024(5) -0.031(5) C22B 0.041(5) 0.063(7) 0.065(4) -0.010(5) -0.024(3) -0.008(3) C23B 0.067(6) 0.067(7) 0.083(5) -0.032(6) -0.029(4) 0.009(5) C24B 0.048(8) 0.147(18) 0.115(11) -0.060(12) -0.013(7) 0.007(7) C25B 0.040(4) 0.117(11) 0.146(11) -0.051(10) -0.017(5) -0.004(6) C26B 0.043(4) 0.102(10) 0.132(7) -0.049(9) -0.026(4) -0.011(6) C27B 0.052(4) 0.069(11) 0.093(5) -0.021(9) -0.030(4) -0.005(7) C28B 0.039(3) 0.067(9) 0.102(6) -0.019(7) -0.031(3) -0.007(5) C29B 0.088(5) 0.069(5) 0.048(7) -0.012(4) -0.033(5) -0.009(4) C30B 0.172(10) 0.069(7) 0.066(9) -0.019(5) -0.046(8) -0.015(7) C31B 0.163(14) 0.097(10) 0.119(14) -0.033(9) -0.023(11) -0.033(10) C32B 0.129(10) 0.110(9) 0.085(10) -0.045(7) -0.032(8) -0.021(8) C33B 0.088(5) 0.112(8) 0.050(8) -0.028(6) -0.021(7) -0.028(5) C34B 0.059(4) 0.085(5) 0.043(7) -0.016(5) -0.024(5) -0.009(3) C35B 0.036(13) 0.106(5) 0.073(6) -0.003(4) 0.006(9) -0.016(12) C36B 0.075(7) 0.038(4) 0.075(5) -0.005(3) -0.018(4) -0.006(4) C37B 0.097(9) 0.070(4) 0.061(4) -0.019(3) -0.017(6) -0.007(6) C38B 0.098(8) 0.076(5) 0.056(5) -0.008(4) -0.018(6) -0.004(6) C39B 0.186(18) 0.082(6) 0.061(7) -0.017(6) 0.007(8) -0.042(10) C40B 0.133(11) 0.062(5) 0.115(10) 0.001(6) 0.006(7) -0.036(6) C41B 0.090(7) 0.055(4) 0.109(8) -0.008(5) -0.009(5) -0.027(4) C42B 0.109(7) 0.073(6) 0.136(11) 0.020(6) -0.025(7) -0.047(6) C43B 0.039(4) 0.072(5) 0.042(3) -0.021(5) -0.009(2) -0.008(5) C44B 0.055(4) 0.105(6) 0.060(4) -0.012(6) -0.026(3) -0.023(5) C45B 0.070(5) 0.118(7) 0.054(4) -0.007(5) -0.034(4) -0.031(6) C46B 0.060(5) 0.107(7) 0.052(4) -0.002(5) -0.026(4) -0.014(6) C47B 0.058(4) 0.088(6) 0.047(3) 0.008(5) -0.020(3) -0.028(5) C48B 0.038(3) 0.077(6) 0.032(2) -0.013(5) -0.007(2) 0.001(6) C49B 0.047(3) 0.067(8) 0.045(3) 0.000(6) -0.013(2) -0.025(6) C50B 0.053(4) 0.073(6) 0.058(5) -0.020(4) -0.014(4) -0.013(5) C51B 0.070(5) 0.096(6) 0.057(5) -0.022(4) -0.005(4) -0.028(5) C52B 0.094(6) 0.101(6) 0.065(6) -0.036(5) -0.004(5) -0.028(6) C53B 0.078(6) 0.113(8) 0.086(7) -0.034(5) 0.004(5) -0.025(6) C54B 0.069(5) 0.080(7) 0.107(9) -0.028(5) -0.018(5) -0.015(5) C55B 0.049(4) 0.074(7) 0.083(8) -0.022(5) -0.026(5) -0.001(5) C56B 0.084(5) 0.097(12) 0.100(13) -0.035(9) -0.029(10) -0.016(7) C57B 0.054(3) 0.060(6) 0.053(5) -0.006(4) -0.024(3) -0.019(5) C58B 0.055(3) 0.076(11) 0.078(10) -0.013(7) -0.023(6) -0.022(8) C59B 0.073(5) 0.066(12) 0.107(14) -0.004(8) -0.038(8) -0.032(8) C60B 0.062(5) 0.049(12) 0.095(6) -0.010(11) -0.035(4) -0.016(10) C61B 0.051(3) 0.059(12) 0.068(7) -0.008(8) -0.015(4) -0.030(8) C62B 0.043(6) 0.075(14) 0.046(9) -0.003(8) -0.026(4) -0.010(9) C63B 0.049(8) 0.073(16) 0.064(8) -0.013(11) -0.008(5) -0.013(12) F1B 0.0522(14) 0.072(7) 0.0544(15) -0.004(6) -0.0155(12) -0.018(5) P2B 0.0597(19) 0.0483(16) 0.082(2) -0.0066(13) -0.0310(15) -0.0118(12) P3B 0.0518(14) 0.0640(19) 0.0580(19) -0.0195(16) -0.0194(12) -0.0139(17) Pd2B 0.0416(5) 0.0442(7) 0.0569(6) -0.0102(4) -0.0174(4) -0.0081(4) Pd3B 0.0427(4) 0.0519(7) 0.0433(5) -0.0106(6) -0.0144(3) -0.0107(6) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 1 0 1 0.0172 -1 0 -1 0.0269 0 -1 1 0.0175 1 1 1 0.0190 1 1 -1 0.0336 -1 -1 1 0.0336 0 -1 -1 0.0688 0 1 1 0.0365 1 0 -1 0.0397 0 1 0 0.0309 1 0 0 0.0258 0 -1 0 0.0430 0 0 1 0.0250 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 O1 B1 O2 118.9(5) . . ? O1 B1 O3 127.0(5) . . ? O2 B1 O3 114.0(5) . . ? O4 B2 O3 117.6(4) . . ? O4 B2 O5 120.7(4) . . ? O5 B2 O3 121.7(4) . . ? C2 C1 C6 120.7(4) . . ? C2 C1 P1 127.6(4) . . ? C6 C1 P1 111.6(3) . . ? C1 C2 H2 120.7 . . ? C3 C2 C1 118.7(5) . . ? C3 C2 H2 120.7 . . ? C2 C3 H3 119.3 . . ? C4 C3 C2 121.4(5) . . ? C4 C3 H3 119.3 . . ? C3 C4 H4 119.9 . . ? C3 C4 C5 120.2(5) . . ? C5 C4 H4 119.9 . . ? C4 C5 H5 119.7 . . ? C4 C5 C6 120.5(5) . . ? C6 C5 H5 119.7 . . ? C1 C6 C7 118.8(4) . . ? C5 C6 C1 118.6(4) . . ? C5 C6 C7 122.6(4) . . ? C6 C7 H7A 108.3 . . ? C6 C7 H7B 108.3 . . ? C6 C7 Pd1 116.0(3) . . ? H7A C7 H7B 107.4 . . ? Pd1 C7 H7A 108.3 . . ? Pd1 C7 H7B 108.3 . . ? B1 O1 Pd4 119.8(3) . . ? B1 O1 Pd3A 150.0(3) . . ? B1 O1 Pd3B 139.7(3) . . ? Pd4 O1 Pd3A 90.25(13) . . ? Pd4 O1 Pd3B 100.26(15) . . ? B2 O3 B1 132.3(4) . . ? B2 O4 Pd4 132.5(3) . 2_666 ? B2 O4 Pd4 127.7(3) . . ? Pd4 O4 Pd4 99.73(14) . 2_666 ? B2 O5 Pd1 106.6(3) . 2_666 ? B2 O5 Pd2A 108.2(3) . 2_666 ? B2 O5 Pd2B 109.5(3) . 2_666 ? Pd1 O5 Pd2B 85.46(12) 2_666 2_666 ? Pd2A O5 Pd1 95.68(13) 2_666 2_666 ? Pd2A O5 Pd2B 10.38(6) 2_666 2_666 ? C1 P1 Pd1 103.72(14) . . ? C1 P1 C15A 109.2(6) . . ? C1 P1 C8B 110.4(10) . . ? C8A P1 C1 111.1(11) . . ? C8A P1 Pd1 110.1(9) . . ? C8A P1 C15A 110.1(12) . . ? C15A P1 Pd1 112.5(5) . . ? C8B P1 Pd1 117.6(8) . . ? C15B P1 C1 105.5(5) . . ? C15B P1 Pd1 119.4(4) . . ? C15B P1 C8B 99.6(11) . . ? C7 Pd1 O5 174.18(17) . 2_666 ? C7 Pd1 P1 83.77(14) . . ? C7 Pd1 Pd4 94.93(15) . . ? C7 Pd1 Pd2A 137.18(14) . . ? C7 Pd1 F1B 89.1(6) . . ? C7 Pd1 Pd2B 128.17(14) . . ? O5 Pd1 P1 100.13(9) 2_666 . ? O5 Pd1 Pd4 79.29(8) 2_666 . ? O5 Pd1 Pd2A 40.43(8) 2_666 . ? O5 Pd1 Pd2B 49.34(8) 2_666 . ? P1 Pd1 Pd4 138.61(3) . . ? P1 Pd1 Pd2A 137.02(4) . . ? P1 Pd1 Pd2B 145.27(4) . . ? Pd4 Pd1 Pd2A 64.30(3) . . ? Pd4 Pd1 Pd2B 61.04(4) . . ? F1A Pd1 C7 97.8(7) . . ? F1A Pd1 O5 78.3(7) . 2_666 ? F1A Pd1 P1 178.5(7) . . ? F1A Pd1 Pd4 41.3(9) . . ? F1A Pd1 Pd2A 41.5(6) . . ? F1B Pd1 P1 172.3(5) . . ? F1B Pd1 Pd4 39.1(9) . . ? F1B Pd1 Pd2B 42.4(5) . . ? O1 Pd4 O4 175.83(12) . 2_666 ? O1 Pd4 Pd1 112.25(9) . . ? O1 Pd4 Pd4 136.10(9) . 2_666 ? O1 Pd4 F1A 91.1(7) . . ? O1 Pd4 Pd3A 49.38(9) . . ? O1 Pd4 Pd2B 108.51(10) . . ? O1 Pd4 Pd3B 41.03(9) . . ? O4 Pd4 O1 95.56(13) . . ? O4 Pd4 O4 80.27(14) . 2_666 ? O4 Pd4 Pd1 135.67(11) . . ? O4 Pd4 Pd1 71.18(10) 2_666 . ? O4 Pd4 Pd4 40.54(9) . 2_666 ? O4 Pd4 Pd4 39.73(9) 2_666 2_666 ? O4 Pd4 F1A 93.1(7) 2_666 . ? O4 Pd4 F1A 173.3(7) . . ? O4 Pd4 Pd3A 134.79(9) 2_666 . ? O4 Pd4 Pd3A 144.94(10) . . ? O4 Pd4 Pd2B 75.16(11) 2_666 . ? O4 Pd4 Pd2B 142.97(13) . . ? O4 Pd4 Pd3B 143.12(9) 2_666 . ? O4 Pd4 Pd3B 136.32(10) . . ? Pd1 Pd4 Pd3A 70.66(3) . . ? Pd1 Pd4 Pd2B 59.50(4) . . ? Pd1 Pd4 Pd3B 75.97(3) . . ? Pd4 Pd4 Pd1 104.544(14) 2_666 . ? Pd4 Pd4 Pd3A 174.50(3) 2_666 . ? Pd4 Pd4 Pd2B 110.41(3) 2_666 . ? Pd4 Pd4 Pd3B 175.24(3) 2_666 . ? F1A Pd4 Pd1 41.0(8) . . ? F1A Pd4 Pd4 132.8(7) . 2_666 ? F1A Pd4 Pd3A 41.7(7) . . ? F1B Pd4 O1 81.8(7) . . ? F1B Pd4 O4 176.3(6) . . ? F1B Pd4 Pd1 44.3(8) . . ? F1B Pd4 Pd2B 40.7(6) . . ? F1B Pd4 Pd3B 40.8(7) . . ? Pd2B Pd4 Pd3B 74.01(3) . . ? C9A C8A P1 116.7(18) . . ? C9A C8A C13A 120.0 . . ? C13A C8A P1 123.2(18) . . ? C8A C9A H9A 120.0 . . ? C8A C9A C10A 120.0 . . ? C10A C9A H9A 120.0 . . ? C9A C10A H10A 120.0 . . ? C9A C10A C11A 120.0 . . ? C11A C10A H10A 120.0 . . ? C10A C11A H11A 120.0 . . ? C12A C11A C10A 120.0 . . ? C12A C11A H11A 120.0 . . ? C11A C12A H12A 120.0 . . ? C11A C12A C13A 120.0 . . ? C13A C12A H12A 120.0 . . ? C8A C13A C14A 124(5) . . ? C12A C13A C8A 120.0 . . ? C12A C13A C14A 116(5) . . ? C13A C14A H14A 109.5 . . ? C13A C14A H14B 109.5 . . ? C13A C14A H14C 109.5 . . ? H14A C14A H14B 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? C16A C15A P1 113.8(11) . . ? C16A C15A C20A 120.6(10) . . ? C20A C15A P1 125.5(11) . . ? C15A C16A H16A 121.5 . . ? C15A C16A C17A 117.0(12) . . ? C17A C16A H16A 121.5 . . ? C16A C17A H17A 119.8 . . ? C18A C17A C16A 120.3(14) . . ? C18A C17A H17A 119.8 . . ? C17A C18A H18A 119.2 . . ? C17A C18A C19A 121.6(15) . . ? C19A C18A H18A 119.2 . . ? C18A C19A H19A 120.5 . . ? C20A C19A C18A 119.0(17) . . ? C20A C19A H19A 120.5 . . ? C15A C20A C21A 121.8(11) . . ? C19A C20A C15A 121.4(14) . . ? C19A C20A C21A 116.8(13) . . ? C20A C21A H21A 109.5 . . ? C20A C21A H21B 109.5 . . ? C20A C21A H21C 109.5 . . ? H21A C21A H21B 109.5 . . ? H21A C21A H21C 109.5 . . ? H21B C21A H21C 109.5 . . ? C23A C22A P2A 124.8(10) . . ? C27A C22A C23A 120.1(13) . . ? C27A C22A P2A 115.1(11) . . ? C22A C23A H23A 121.8 . . ? C24A C23A C22A 116.4(14) . . ? C24A C23A H23A 121.8 . . ? C23A C24A H24A 118.1 . . ? C25A C24A C23A 123.8(18) . . ? C25A C24A H24A 118.1 . . ? C24A C25A H25A 118.4 . . ? C24A C25A C26A 123.3(15) . . ? C26A C25A H25A 118.4 . . ? C25A C26A H26A 121.5 . . ? C27A C26A C25A 117.1(15) . . ? C27A C26A H26A 121.5 . . ? C22A C27A C28A 115.2(15) . . ? C26A C27A C22A 119.3(16) . . ? C26A C27A C28A 125.4(15) . . ? C27A C28A H28A 107.4 . . ? C27A C28A H28B 107.4 . . ? C27A C28A Pd2A 119.5(10) . . ? H28A C28A H28B 107.0 . . ? Pd2A C28A H28A 107.4 . . ? Pd2A C28A H28B 107.4 . . ? C30A C29A C34A 120.0 . . ? C30A C29A P2A 115.4(6) . . ? C34A C29A P2A 124.5(6) . . ? C29A C30A H30A 120.0 . . ? C31A C30A C29A 120.0 . . ? C31A C30A H30A 120.0 . . ? C30A C31A H31A 120.0 . . ? C32A C31A C30A 120.0 . . ? C32A C31A H31A 120.0 . . ? C31A C32A H32A 120.0 . . ? C31A C32A C33A 120.0 . . ? C33A C32A H32A 120.0 . . ? C32A C33A H33A 120.0 . . ? C34A C33A C32A 120.0 . . ? C34A C33A H33A 120.0 . . ? C29A C34A C35A 117.6(19) . . ? C33A C34A C29A 120.0 . . ? C33A C34A C35A 122.4(19) . . ? C34A C35A H35A 109.5 . . ? C34A C35A H35B 109.5 . . ? C34A C35A H35C 109.5 . . ? H35A C35A H35B 109.5 . . ? H35A C35A H35C 109.5 . . ? H35B C35A H35C 109.5 . . ? C37A C36A P2A 113.4(11) . . ? C41A C36A C37A 125.1(14) . . ? C41A C36A P2A 121.1(10) . . ? C36A C37A H37A 121.3 . . ? C36A C37A C38A 117.5(15) . . ? C38A C37A H37A 121.3 . . ? C37A C38A H38A 121.7 . . ? C39A C38A C37A 116.6(15) . . ? C39A C38A H38A 121.7 . . ? C38A C39A H39A 117.6 . . ? C38A C39A C40A 124.8(17) . . ? C40A C39A H39A 117.6 . . ? C39A C40A H40A 119.9 . . ? C39A C40A C41A 120.1(18) . . ? C41A C40A H40A 119.9 . . ? C36A C41A C40A 115.7(15) . . ? C36A C41A C42A 125.2(13) . . ? C40A C41A C42A 119.1(14) . . ? C41A C42A H42A 109.5 . . ? C41A C42A H42B 109.5 . . ? C41A C42A H42C 109.5 . . ? H42A C42A H42B 109.5 . . ? H42A C42A H42C 109.5 . . ? H42B C42A H42C 109.5 . . ? C44A C43A P3A 128.2(10) . . ? C48A C43A C44A 119.5(11) . . ? C48A C43A P3A 112.3(8) . . ? C43A C44A H44A 120.2 . . ? C45A C44A C43A 119.6(12) . . ? C45A C44A H44A 120.2 . . ? C44A C45A H45A 119.7 . . ? C44A C45A C46A 120.7(11) . . ? C46A C45A H45A 119.7 . . ? C45A C46A H46A 120.1 . . ? C45A C46A C47A 119.8(12) . . ? C47A C46A H46A 120.1 . . ? C46A C47A H47A 119.9 . . ? C48A C47A C46A 120.2(12) . . ? C48A C47A H47A 119.9 . . ? C43A C48A C47A 120.0(11) . . ? C43A C48A C49A 117.0(10) . . ? C47A C48A C49A 123.1(11) . . ? C48A C49A H49A 109.2 . . ? C48A C49A H49B 109.2 . . ? C48A C49A Pd3A 111.9(9) . . ? H49A C49A H49B 107.9 . . ? Pd3A C49A H49A 109.2 . . ? Pd3A C49A H49B 109.2 . . ? C51A C50A P3A 117.7(9) . . ? C55A C50A C51A 120.4(11) . . ? C55A C50A P3A 121.8(9) . . ? C50A C51A H51A 119.6 . . ? C52A C51A C50A 120.7(12) . . ? C52A C51A H51A 119.6 . . ? C51A C52A H52A 121.1 . . ? C53A C52A C51A 117.8(12) . . ? C53A C52A H52A 121.1 . . ? C52A C53A H53A 118.8 . . ? C52A C53A C54A 122.4(13) . . ? C54A C53A H53A 118.8 . . ? C53A C54A H54A 120.4 . . ? C53A C54A C55A 119.1(13) . . ? C55A C54A H54A 120.4 . . ? C50A C55A C54A 119.4(12) . . ? C50A C55A C56A 123.9(13) . . ? C54A C55A C56A 116.7(14) . . ? C55A C56A H56A 109.5 . . ? C55A C56A H56B 109.5 . . ? C55A C56A H56C 109.5 . . ? H56A C56A H56B 109.5 . . ? H56A C56A H56C 109.5 . . ? H56B C56A H56C 109.5 . . ? C58A C57A C62A 117.6(18) . . ? C58A C57A P3A 120.3(12) . . ? C62A C57A P3A 122.0(14) . . ? C57A C58A H58A 119.7 . . ? C59A C58A C57A 121(2) . . ? C59A C58A H58A 119.7 . . ? C58A C59A H59A 119.8 . . ? C58A C59A C60A 120.3(17) . . ? C60A C59A H59A 119.8 . . ? C59A C60A H60A 122.8 . . ? C61A C60A C59A 114(2) . . ? C61A C60A H60A 122.8 . . ? C60A C61A H61A 117.5 . . ? C62A C61A C60A 125(3) . . ? C62A C61A H61A 117.5 . . ? C57A C62A C63A 120(3) . . ? C61A C62A C57A 122(2) . . ? C61A C62A C63A 118(3) . . ? C62A C63A H63A 109.5 . . ? C62A C63A H63B 109.5 . . ? C62A C63A H63C 109.5 . . ? H63A C63A H63B 109.5 . . ? H63A C63A H63C 109.5 . . ? H63B C63A H63C 109.5 . . ? Pd1 F1A Pd4 97.7(13) . . ? Pd1 F1A Pd2A 98.7(10) . . ? Pd1 F1A Pd3A 120.6(13) . . ? Pd4 F1A Pd2A 105.5(14) . . ? Pd4 F1A Pd3A 97.1(10) . . ? Pd3A F1A Pd2A 131.2(14) . . ? C22A P2A C29A 101.2(6) . . ? C22A P2A C36A 109.6(6) . . ? C22A P2A Pd2A 103.5(4) . . ? C29A P2A C36A 107.7(5) . . ? C29A P2A Pd2A 120.8(4) . . ? C36A P2A Pd2A 113.0(4) . . ? C43A P3A C50A 105.4(5) . . ? C43A P3A C57A 105.8(6) . . ? C43A P3A Pd3A 101.1(4) . . ? C50A P3A Pd3A 119.3(4) . . ? C57A P3A C50A 105.3(6) . . ? C57A P3A Pd3A 118.2(5) . . ? O5 Pd2A Pd1 43.89(9) 2_666 . ? O5 Pd2A F1A 79.9(8) 2_666 . ? O5 Pd2A P2A 104.03(13) 2_666 . ? C28A Pd2A O5 171.2(4) . 2_666 ? C28A Pd2A Pd1 128.2(4) . . ? C28A Pd2A F1A 91.4(9) . . ? C28A Pd2A P2A 84.7(4) . . ? F1A Pd2A Pd1 39.8(8) . . ? F1A Pd2A P2A 175.5(9) . . ? P2A Pd2A Pd1 143.06(11) . . ? O1 Pd3A Pd4 40.37(8) . . ? C49A Pd3A O1 170.3(4) . . ? C49A Pd3A Pd4 130.0(4) . . ? C49A Pd3A F1A 88.9(9) . . ? C49A Pd3A P3A 81.5(4) . . ? F1A Pd3A O1 81.5(9) . . ? F1A Pd3A Pd4 41.2(8) . . ? F1A Pd3A P3A 170.0(8) . . ? P3A Pd3A O1 108.11(12) . . ? P3A Pd3A Pd4 148.46(10) . . ? C9B C8B P1 119.1(17) . . ? C9B C8B C13B 120.0 . . ? C13B C8B P1 120.0(17) . . ? C8B C9B H9B 120.0 . . ? C8B C9B C10B 120.0 . . ? C10B C9B H9B 120.0 . . ? C9B C10B H10B 120.0 . . ? C11B C10B C9B 120.0 . . ? C11B C10B H10B 120.0 . . ? C10B C11B H11B 120.0 . . ? C10B C11B C12B 120.0 . . ? C12B C11B H11B 120.0 . . ? C11B C12B H12B 120.0 . . ? C13B C12B C11B 120.0 . . ? C13B C12B H12B 120.0 . . ? C8B C13B C14B 121(5) . . ? C12B C13B C8B 120.0 . . ? C12B C13B C14B 119(5) . . ? C13B C14B H14D 109.5 . . ? C13B C14B H14E 109.5 . . ? C13B C14B H14F 109.5 . . ? H14D C14B H14E 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? C16B C15B P1 116.7(6) . . ? C16B C15B C20B 120.0 . . ? C20B C15B P1 123.2(6) . . ? C15B C16B H16B 120.0 . . ? C17B C16B C15B 120.0 . . ? C17B C16B H16B 120.0 . . ? C16B C17B H17B 120.0 . . ? C16B C17B C18B 120.0 . . ? C18B C17B H17B 120.0 . . ? C17B C18B H18B 120.0 . . ? C19B C18B C17B 120.0 . . ? C19B C18B H18B 120.0 . . ? C18B C19B H19B 120.0 . . ? C18B C19B C20B 120.0 . . ? C20B C19B H19B 120.0 . . ? C15B C20B C21B 122.3(9) . . ? C19B C20B C15B 120.0 . . ? C19B C20B C21B 117.5(9) . . ? C20B C21B H21D 109.5 . . ? C20B C21B H21E 109.5 . . ? C20B C21B H21F 109.5 . . ? H21D C21B H21E 109.5 . . ? H21D C21B H21F 109.5 . . ? H21E C21B H21F 109.5 . . ? C23B C22B P2B 124.1(12) . . ? C27B C22B C23B 123.5(16) . . ? C27B C22B P2B 111.9(12) . . ? C22B C23B H23B 120.2 . . ? C22B C23B C24B 119.7(15) . . ? C24B C23B H23B 120.2 . . ? C23B C24B H24B 122.1 . . ? C25B C24B C23B 115.8(17) . . ? C25B C24B H24B 122.1 . . ? C24B C25B H25B 117.6 . . ? C24B C25B C26B 124.8(15) . . ? C26B C25B H25B 117.6 . . ? C25B C26B H26B 120.6 . . ? C25B C26B C27B 118.8(13) . . ? C27B C26B H26B 120.6 . . ? C22B C27B C26B 117.4(16) . . ? C22B C27B C28B 119.9(16) . . ? C26B C27B C28B 122.6(12) . . ? C27B C28B H28C 108.2 . . ? C27B C28B H28D 108.2 . . ? C27B C28B Pd2B 116.6(9) . . ? H28C C28B H28D 107.3 . . ? Pd2B C28B H28C 108.2 . . ? Pd2B C28B H28D 108.2 . . ? C30B C29B C34B 120.0 . . ? C30B C29B P2B 121.0(6) . . ? C34B C29B P2B 119.0(6) . . ? C29B C30B H30B 120.0 . . ? C29B C30B C31B 120.0 . . ? C31B C30B H30B 120.0 . . ? C30B C31B H31B 120.0 . . ? C32B C31B C30B 120.0 . . ? C32B C31B H31B 120.0 . . ? C31B C32B H32B 120.0 . . ? C31B C32B C33B 120.0 . . ? C33B C32B H32B 120.0 . . ? C32B C33B H33B 120.0 . . ? C34B C33B C32B 120.0 . . ? C34B C33B H33B 120.0 . . ? C29B C34B C35B 126.6(19) . . ? C33B C34B C29B 120.0 . . ? C33B C34B C35B 113.3(19) . . ? C34B C35B H35D 109.5 . . ? C34B C35B H35E 109.5 . . ? C34B C35B H35F 109.5 . . ? H35D C35B H35E 109.5 . . ? H35D C35B H35F 109.5 . . ? H35E C35B H35F 109.5 . . ? C37B C36B P2B 115.6(10) . . ? C41B C36B C37B 117.8(13) . . ? C41B C36B P2B 125.5(10) . . ? C36B C37B H37B 121.1 . . ? C38B C37B C36B 117.8(14) . . ? C38B C37B H37B 121.1 . . ? C37B C38B H38B 118.1 . . ? C39B C38B C37B 123.8(16) . . ? C39B C38B H38B 118.1 . . ? C38B C39B H39B 121.5 . . ? C38B C39B C40B 117.1(18) . . ? C40B C39B H39B 121.5 . . ? C39B C40B H40B 117.7 . . ? C39B C40B C41B 124.7(19) . . ? C41B C40B H40B 117.7 . . ? C36B C41B C42B 123.6(13) . . ? C40B C41B C36B 118.6(15) . . ? C40B C41B C42B 117.7(15) . . ? C41B C42B H42D 109.5 . . ? C41B C42B H42E 109.5 . . ? C41B C42B H42F 109.5 . . ? H42D C42B H42E 109.5 . . ? H42D C42B H42F 109.5 . . ? H42E C42B H42F 109.5 . . ? C44B C43B P3B 124.9(9) . . ? C48B C43B C44B 122.3(11) . . ? C48B C43B P3B 112.7(8) . . ? C43B C44B H44B 120.7 . . ? C45B C44B C43B 118.6(12) . . ? C45B C44B H44B 120.7 . . ? C44B C45B H45B 120.4 . . ? C46B C45B C44B 119.3(10) . . ? C46B C45B H45B 120.4 . . ? C45B C46B H46B 120.1 . . ? C47B C46B C45B 119.9(12) . . ? C47B C46B H46B 120.1 . . ? C46B C47B H47B 119.0 . . ? C46B C47B C48B 122.0(12) . . ? C48B C47B H47B 119.0 . . ? C43B C48B C47B 117.7(11) . . ? C43B C48B C49B 118.4(10) . . ? C47B C48B C49B 123.8(12) . . ? C48B C49B H49C 108.7 . . ? C48B C49B H49D 108.7 . . ? C48B C49B Pd3B 114.3(9) . . ? H49C C49B H49D 107.6 . . ? Pd3B C49B H49C 108.7 . . ? Pd3B C49B H49D 108.7 . . ? C51B C50B C55B 119.2(11) . . ? C51B C50B P3B 119.5(9) . . ? C55B C50B P3B 121.3(9) . . ? C50B C51B H51B 119.1 . . ? C50B C51B C52B 121.8(12) . . ? C52B C51B H51B 119.1 . . ? C51B C52B H52B 120.8 . . ? C51B C52B C53B 118.4(12) . . ? C53B C52B H52B 120.8 . . ? C52B C53B H53B 119.8 . . ? C54B C53B C52B 120.4(13) . . ? C54B C53B H53B 119.8 . . ? C53B C54B H54B 119.6 . . ? C53B C54B C55B 120.8(13) . . ? C55B C54B H54B 119.6 . . ? C50B C55B C54B 119.1(12) . . ? C50B C55B C56B 120.6(13) . . ? C54B C55B C56B 120.0(14) . . ? C55B C56B H56D 109.5 . . ? C55B C56B H56E 109.5 . . ? C55B C56B H56F 109.5 . . ? H56D C56B H56E 109.5 . . ? H56D C56B H56F 109.5 . . ? H56E C56B H56F 109.5 . . ? C58B C57B P3B 121.0(12) . . ? C62B C57B C58B 120.4(18) . . ? C62B C57B P3B 118.4(15) . . ? C57B C58B H58B 119.1 . . ? C59B C58B C57B 121.8(19) . . ? C59B C58B H58B 119.1 . . ? C58B C59B H59B 120.0 . . ? C60B C59B C58B 120.0(18) . . ? C60B C59B H59B 120.0 . . ? C59B C60B H60B 118.1 . . ? C59B C60B C61B 124(3) . . ? C61B C60B H60B 118.1 . . ? C60B C61B H61B 120.4 . . ? C60B C61B C62B 119(3) . . ? C62B C61B H61B 120.4 . . ? C57B C62B C61B 115(2) . . ? C57B C62B C63B 126(3) . . ? C63B C62B C61B 119(3) . . ? C62B C63B H63D 109.5 . . ? C62B C63B H63E 109.5 . . ? C62B C63B H63F 109.5 . . ? H63D C63B H63E 109.5 . . ? H63D C63B H63F 109.5 . . ? H63E C63B H63F 109.5 . . ? Pd4 F1B Pd1 96.6(13) . . ? Pd4 F1B Pd2B 101.6(13) . . ? Pd4 F1B Pd3B 101.8(11) . . ? Pd2B F1B Pd1 93.0(9) . . ? Pd2B F1B Pd3B 129.1(15) . . ? Pd3B F1B Pd1 127.9(13) . . ? C22B P2B C36B 108.3(6) . . ? C22B P2B Pd2B 104.0(5) . . ? C29B P2B C22B 107.3(7) . . ? C29B P2B C36B 103.0(5) . . ? C29B P2B Pd2B 118.3(4) . . ? C36B P2B Pd2B 115.5(4) . . ? C43B P3B C50B 104.8(5) . . ? C43B P3B Pd3B 101.0(4) . . ? C50B P3B Pd3B 117.8(4) . . ? C57B P3B C43B 106.0(5) . . ? C57B P3B C50B 107.1(6) . . ? C57B P3B Pd3B 118.5(5) . . ? O5 Pd2B Pd1 45.19(8) 2_666 . ? O5 Pd2B Pd4 76.18(9) 2_666 . ? Pd1 Pd2B Pd4 59.45(3) . . ? C28B Pd2B Pd1 134.4(5) . . ? C28B Pd2B Pd4 99.2(5) . . ? C28B Pd2B F1B 92.9(9) . . ? C28B Pd2B P2B 82.9(5) . . ? F1B Pd2B Pd1 44.5(8) . . ? F1B Pd2B Pd4 37.7(9) . . ? F1B Pd2B P2B 175.6(8) . . ? P2B Pd2B Pd1 139.89(12) . . ? P2B Pd2B Pd4 141.56(14) . . ? O1 Pd3B Pd4 38.70(9) . . ? O1 Pd3B F1B 76.0(9) . . ? O1 Pd3B P3B 112.76(15) . . ? C49B Pd3B O1 164.8(3) . . ? C49B Pd3B Pd4 126.5(3) . . ? C49B Pd3B F1B 89.1(9) . . ? C49B Pd3B P3B 82.0(3) . . ? F1B Pd3B Pd4 37.4(9) . . ? F1B Pd3B P3B 170.7(8) . . ? P3B Pd3B Pd4 151.47(12) . . ? 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 B1 O1 1.324(7) . ? B1 O2 1.394(7) . ? B1 O3 1.400(7) . ? B2 O3 1.388(6) . ? B2 O4 1.342(6) . ? B2 O5 1.355(6) . ? C1 C2 1.399(6) . ? C1 C6 1.400(7) . ? C1 P1 1.816(5) . ? C2 H2 0.9500 . ? C2 C3 1.385(8) . ? C3 H3 0.9500 . ? C3 C4 1.361(8) . ? C4 H4 0.9500 . ? C4 C5 1.385(7) . ? C5 H5 0.9500 . ? C5 C6 1.392(7) . ? C6 C7 1.490(6) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 Pd1 2.024(5) . ? O1 Pd4 1.991(3) . ? O1 Pd3A 2.333(4) . ? O1 Pd3B 2.090(4) . ? O4 Pd4 2.014(3) 2_666 ? O4 Pd4 1.980(3) . ? O5 Pd1 2.179(3) 2_666 ? O5 Pd2A 2.039(3) 2_666 ? O5 Pd2B 2.330(3) 2_666 ? P1 Pd1 2.1856(10) . ? P1 C8A 1.75(3) . ? P1 C15A 1.876(11) . ? P1 C8B 1.92(3) . ? P1 C15B 1.807(7) . ? Pd1 Pd4 3.0602(4) . ? Pd1 F1A 2.02(3) . ? Pd1 Pd2A 3.1278(16) . ? Pd1 F1B 2.15(3) . ? Pd1 Pd2B 3.0618(18) . ? Pd4 Pd4 3.0533(5) 2_666 ? Pd4 F1A 2.04(3) . ? Pd4 Pd3A 3.0741(19) . ? Pd4 F1B 1.94(3) . ? Pd4 Pd2B 3.1092(19) . ? Pd4 Pd3B 3.133(2) . ? C8A C9A 1.3900 . ? C8A C13A 1.3900 . ? C9A H9A 0.9500 . ? C9A C10A 1.3900 . ? C10A H10A 0.9500 . ? C10A C11A 1.3900 . ? C11A H11A 0.9500 . ? C11A C12A 1.3900 . ? C12A H12A 0.9500 . ? C12A C13A 1.3900 . ? C13A C14A 1.489(10) . ? C14A H14A 0.9800 . ? C14A H14B 0.9800 . ? C14A H14C 0.9800 . ? C15A C16A 1.377(19) . ? C15A C20A 1.398(16) . ? C16A H16A 0.9500 . ? C16A C17A 1.438(17) . ? C17A H17A 0.9500 . ? C17A C18A 1.344(19) . ? C18A H18A 0.9500 . ? C18A C19A 1.39(3) . ? C19A H19A 0.9500 . ? C19A C20A 1.341(18) . ? C20A C21A 1.588(19) . ? C21A H21A 0.9800 . ? C21A H21B 0.9800 . ? C21A H21C 0.9800 . ? C22A C23A 1.449(17) . ? C22A C27A 1.418(17) . ? C22A P2A 1.796(11) . ? C23A H23A 0.9500 . ? C23A C24A 1.35(2) . ? C24A H24A 0.9500 . ? C24A C25A 1.26(3) . ? C25A H25A 0.9500 . ? C25A C26A 1.45(2) . ? C26A H26A 0.9500 . ? C26A C27A 1.35(2) . ? C27A C28A 1.50(3) . ? C28A H28A 0.9900 . ? C28A H28B 0.9900 . ? C28A Pd2A 2.004(15) . ? C29A C30A 1.3900 . ? C29A C34A 1.3900 . ? C29A P2A 1.863(7) . ? C30A H30A 0.9500 . ? C30A C31A 1.3900 . ? C31A H31A 0.9500 . ? C31A C32A 1.3900 . ? C32A H32A 0.9500 . ? C32A C33A 1.3900 . ? C33A H33A 0.9500 . ? C33A C34A 1.3900 . ? C34A C35A 1.51(5) . ? C35A H35A 0.9800 . ? C35A H35B 0.9800 . ? C35A H35C 0.9800 . ? C36A C37A 1.407(19) . ? C36A C41A 1.345(19) . ? C36A P2A 1.878(13) . ? C37A H37A 0.9500 . ? C37A C38A 1.43(2) . ? C38A H38A 0.9500 . ? C38A C39A 1.35(3) . ? C39A H39A 0.9500 . ? C39A C40A 1.36(3) . ? C40A H40A 0.9500 . ? C40A C41A 1.42(2) . ? C41A C42A 1.47(2) . ? C42A H42A 0.9800 . ? C42A H42B 0.9800 . ? C42A H42C 0.9800 . ? C43A C44A 1.442(15) . ? C43A C48A 1.363(18) . ? C43A P3A 1.809(12) . ? C44A H44A 0.9500 . ? C44A C45A 1.343(19) . ? C45A H45A 0.9500 . ? C45A C46A 1.37(2) . ? C46A H46A 0.9500 . ? C46A C47A 1.409(15) . ? C47A H47A 0.9500 . ? C47A C48A 1.367(16) . ? C48A C49A 1.558(19) . ? C49A H49A 0.9900 . ? C49A H49B 0.9900 . ? C49A Pd3A 2.022(15) . ? C50A C51A 1.412(15) . ? C50A C55A 1.366(16) . ? C50A P3A 1.856(11) . ? C51A H51A 0.9500 . ? C51A C52A 1.398(16) . ? C52A H52A 0.9500 . ? C52A C53A 1.37(2) . ? C53A H53A 0.9500 . ? C53A C54A 1.40(2) . ? C54A H54A 0.9500 . ? C54A C55A 1.406(18) . ? C55A C56A 1.48(2) . ? C56A H56A 0.9800 . ? C56A H56B 0.9800 . ? C56A H56C 0.9800 . ? C57A C58A 1.395(19) . ? C57A C62A 1.43(3) . ? C57A P3A 1.824(13) . ? C58A H58A 0.9500 . ? C58A C59A 1.36(3) . ? C59A H59A 0.9500 . ? C59A C60A 1.51(4) . ? C60A H60A 0.9500 . ? C60A C61A 1.358(17) . ? C61A H61A 0.9500 . ? C61A C62A 1.31(4) . ? C62A C63A 1.52(3) . ? C63A H63A 0.9800 . ? C63A H63B 0.9800 . ? C63A H63C 0.9800 . ? F1A Pd2A 2.10(2) . ? F1A Pd3A 2.06(3) . ? P2A Pd2A 2.192(4) . ? P3A Pd3A 2.215(4) . ? C8B C9B 1.3900 . ? C8B C13B 1.3900 . ? C9B H9B 0.9500 . ? C9B C10B 1.3900 . ? C10B H10B 0.9500 . ? C10B C11B 1.3900 . ? C11B H11B 0.9500 . ? C11B C12B 1.3900 . ? C12B H12B 0.9500 . ? C12B C13B 1.3900 . ? C13B C14B 1.489(10) . ? C14B H14D 0.9800 . ? C14B H14E 0.9800 . ? C14B H14F 0.9800 . ? C15B C16B 1.3900 . ? C15B C20B 1.3900 . ? C16B H16B 0.9500 . ? C16B C17B 1.3900 . ? C17B H17B 0.9500 . ? C17B C18B 1.3900 . ? C18B H18B 0.9500 . ? C18B C19B 1.3900 . ? C19B H19B 0.9500 . ? C19B C20B 1.3900 . ? C20B C21B 1.412(15) . ? C21B H21D 0.9800 . ? C21B H21E 0.9800 . ? C21B H21F 0.9800 . ? C22B C23B 1.396(18) . ? C22B C27B 1.362(18) . ? C22B P2B 1.820(14) . ? C23B H23B 0.9500 . ? C23B C24B 1.43(3) . ? C24B H24B 0.9500 . ? C24B C25B 1.36(3) . ? C25B H25B 0.9500 . ? C25B C26B 1.40(2) . ? C26B H26B 0.9500 . ? C26B C27B 1.41(2) . ? C27B C28B 1.48(3) . ? C28B H28C 0.9900 . ? C28B H28D 0.9900 . ? C28B Pd2B 2.039(15) . ? C29B C30B 1.3900 . ? C29B C34B 1.3900 . ? C29B P2B 1.814(7) . ? C30B H30B 0.9500 . ? C30B C31B 1.3900 . ? C31B H31B 0.9500 . ? C31B C32B 1.3900 . ? C32B H32B 0.9500 . ? C32B C33B 1.3900 . ? C33B H33B 0.9500 . ? C33B C34B 1.3900 . ? C34B C35B 1.49(5) . ? C35B H35D 0.9800 . ? C35B H35E 0.9800 . ? C35B H35F 0.9800 . ? C36B C37B 1.449(19) . ? C36B C41B 1.39(2) . ? C36B P2B 1.829(13) . ? C37B H37B 0.9500 . ? C37B C38B 1.368(19) . ? C38B H38B 0.9500 . ? C38B C39B 1.35(3) . ? C39B H39B 0.9500 . ? C39B C40B 1.35(3) . ? C40B H40B 0.9500 . ? C40B C41B 1.36(2) . ? C41B C42B 1.47(2) . ? C42B H42D 0.9800 . ? C42B H42E 0.9800 . ? C42B H42F 0.9800 . ? C43B C44B 1.401(14) . ? C43B C48B 1.353(19) . ? C43B P3B 1.829(11) . ? C44B H44B 0.9500 . ? C44B C45B 1.391(18) . ? C45B H45B 0.9500 . ? C45B C46B 1.38(2) . ? C46B H46B 0.9500 . ? C46B C47B 1.375(16) . ? C47B H47B 0.9500 . ? C47B C48B 1.378(16) . ? C48B C49B 1.476(19) . ? C49B H49C 0.9900 . ? C49B H49D 0.9900 . ? C49B Pd3B 2.037(15) . ? C50B C51B 1.367(15) . ? C50B C55B 1.379(16) . ? C50B P3B 1.841(11) . ? C51B H51B 0.9500 . ? C51B C52B 1.386(17) . ? C52B H52B 0.9500 . ? C52B C53B 1.39(2) . ? C53B H53B 0.9500 . ? C53B C54B 1.35(2) . ? C54B H54B 0.9500 . ? C54B C55B 1.409(17) . ? C55B C56B 1.48(2) . ? C56B H56D 0.9800 . ? C56B H56E 0.9800 . ? C56B H56F 0.9800 . ? C57B C58B 1.398(19) . ? C57B C62B 1.38(3) . ? C57B P3B 1.807(14) . ? C58B H58B 0.9500 . ? C58B C59B 1.35(3) . ? C59B H59B 0.9500 . ? C59B C60B 1.27(4) . ? C60B H60B 0.9500 . ? C60B C61B 1.373(18) . ? C61B H61B 0.9500 . ? C61B C62B 1.48(4) . ? C62B C63B 1.46(3) . ? C63B H63D 0.9800 . ? C63B H63E 0.9800 . ? C63B H63F 0.9800 . ? F1B Pd2B 2.07(2) . ? F1B Pd3B 2.09(3) . ? P2B Pd2B 2.209(4) . ? P3B Pd3B 2.215(4) . ? 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 C1 C2 C3 C4 -0.9(8) . . . . ? C1 C6 C7 Pd1 21.0(6) . . . . ? C1 P1 C8A C9A -137.9(14) . . . . ? C1 P1 C8A C13A 39.7(14) . . . . ? C1 P1 C15A C16A -111.6(12) . . . . ? C1 P1 C15A C20A 65.4(16) . . . . ? C1 P1 C15B C16B 43.8(9) . . . . ? C1 P1 C15B C20B -133.9(8) . . . . ? C2 C1 C6 C5 0.3(6) . . . . ? C2 C1 C6 C7 -178.5(4) . . . . ? C2 C1 P1 Pd1 161.4(4) . . . . ? C2 C1 P1 C8A 43.2(11) . . . . ? C2 C1 P1 C15A -78.5(7) . . . . ? C2 C1 P1 C8B 34.5(10) . . . . ? C2 C1 P1 C15B -72.2(7) . . . . ? C2 C3 C4 C5 0.6(8) . . . . ? C3 C4 C5 C6 0.1(8) . . . . ? C4 C5 C6 C1 -0.6(7) . . . . ? C4 C5 C6 C7 178.2(5) . . . . ? C5 C6 C7 Pd1 -157.8(4) . . . . ? C6 C1 C2 C3 0.5(7) . . . . ? C6 C1 P1 Pd1 -14.1(3) . . . . ? C6 C1 P1 C8A -132.3(10) . . . . ? C6 C1 P1 C15A 106.0(7) . . . . ? C6 C1 P1 C8B -141.0(9) . . . . ? C6 C1 P1 C15B 112.3(6) . . . . ? O1 B1 O3 B2 -2.4(10) . . . . ? O2 B1 O1 Pd4 -176.5(4) . . . . ? O2 B1 O1 Pd3A 3.6(11) . . . . ? O2 B1 O1 Pd3B 11.3(9) . . . . ? O2 B1 O3 B2 175.0(5) . . . . ? O3 B1 O1 Pd4 0.8(8) . . . . ? O3 B1 O1 Pd3A -179.1(3) . . . . ? O3 B1 O1 Pd3B -171.4(4) . . . . ? O3 B2 O4 Pd4 179.3(3) . . . 2_666 ? O3 B2 O4 Pd4 -3.3(6) . . . . ? O3 B2 O5 Pd1 133.5(4) . . . 2_666 ? O3 B2 O5 Pd2A -124.6(4) . . . 2_666 ? O3 B2 O5 Pd2B -135.5(4) . . . 2_666 ? O4 B2 O3 B1 3.6(8) . . . . ? O4 B2 O5 Pd1 -46.2(5) . . . 2_666 ? O4 B2 O5 Pd2A 55.7(5) . . . 2_666 ? O4 B2 O5 Pd2B 44.8(5) . . . 2_666 ? O5 B2 O3 B1 -176.1(5) . . . . ? O5 B2 O4 Pd4 -1.0(7) . . . 2_666 ? O5 B2 O4 Pd4 176.4(3) . . . . ? P1 C1 C2 C3 -174.7(4) . . . . ? P1 C1 C6 C5 176.1(3) . . . . ? P1 C1 C6 C7 -2.6(5) . . . . ? P1 C8A C9A C10A 178(2) . . . . ? P1 C8A C13A C12A -177(2) . . . . ? P1 C8A C13A C14A 13(5) . . . . ? P1 C15A C16A C17A 178.7(13) . . . . ? P1 C15A C20A C19A -179(2) . . . . ? P1 C15A C20A C21A 3(2) . . . . ? P1 C8B C9B C10B -169(2) . . . . ? P1 C8B C13B C12B 169(2) . . . . ? P1 C8B C13B C14B -14(5) . . . . ? P1 C15B C16B C17B -177.8(13) . . . . ? P1 C15B C20B C19B 177.6(14) . . . . ? P1 C15B C20B C21B -8.4(13) . . . . ? Pd1 P1 C8A C9A 107.8(16) . . . . ? Pd1 P1 C8A C13A -74.7(14) . . . . ? Pd1 P1 C15A C16A 3.0(15) . . . . ? Pd1 P1 C15A C20A -180.0(13) . . . . ? Pd1 P1 C15B C16B 159.8(6) . . . . ? Pd1 P1 C15B C20B -17.9(12) . . . . ? C8A P1 C15A C16A 126.1(16) . . . . ? C8A P1 C15A C20A -56.8(19) . . . . ? C8A C9A C10A C11A 0.0 . . . . ? C9A C8A C13A C12A 0.0 . . . . ? C9A C8A C13A C14A -170(5) . . . . ? C9A C10A C11A C12A 0.0 . . . . ? C10A C11A C12A C13A 0.0 . . . . ? C11A C12A C13A C8A 0.0 . . . . ? C11A C12A C13A C14A 171(5) . . . . ? C13A C8A C9A C10A 0.0 . . . . ? C15A P1 C8A C9A -17(2) . . . . ? C15A P1 C8A C13A 160.8(12) . . . . ? C15A C16A C17A C18A -1(2) . . . . ? C16A C15A C20A C19A -3(3) . . . . ? C16A C15A C20A C21A 179.8(16) . . . . ? C16A C17A C18A C19A 1(3) . . . . ? C17A C18A C19A C20A -2(3) . . . . ? C18A C19A C20A C15A 3(3) . . . . ? C18A C19A C20A C21A -179.4(19) . . . . ? C20A C15A C16A C17A 2(2) . . . . ? C22A C23A C24A C25A 2(3) . . . . ? C22A C27A C28A Pd2A -13(3) . . . . ? C23A C22A C27A C26A 3(3) . . . . ? C23A C22A C27A C28A 179.4(15) . . . . ? C23A C22A P2A C29A -44.1(13) . . . . ? C23A C22A P2A C36A 69.4(13) . . . . ? C23A C22A P2A Pd2A -169.8(11) . . . . ? C23A C24A C25A C26A -3(4) . . . . ? C24A C25A C26A C27A 3(4) . . . . ? C25A C26A C27A C22A -3(3) . . . . ? C25A C26A C27A C28A -180(2) . . . . ? C26A C27A C28A Pd2A 163.7(17) . . . . ? C27A C22A C23A C24A -2(3) . . . . ? C27A C22A P2A C29A 132.7(14) . . . . ? C27A C22A P2A C36A -113.9(14) . . . . ? C27A C22A P2A Pd2A 7.0(14) . . . . ? C29A C30A C31A C32A 0.0 . . . . ? C30A C29A C34A C33A 0.0 . . . . ? C30A C29A C34A C35A -177.8(17) . . . . ? C30A C29A P2A C22A 102.0(8) . . . . ? C30A C29A P2A C36A -12.8(9) . . . . ? C30A C29A P2A Pd2A -144.8(6) . . . . ? C30A C31A C32A C33A 0.0 . . . . ? C31A C32A C33A C34A 0.0 . . . . ? C32A C33A C34A C29A 0.0 . . . . ? C32A C33A C34A C35A 177.6(17) . . . . ? C34A C29A C30A C31A 0.0 . . . . ? C34A C29A P2A C22A -75.3(9) . . . . ? C34A C29A P2A C36A 169.8(8) . . . . ? C34A C29A P2A Pd2A 37.9(10) . . . . ? C36A C37A C38A C39A -4(2) . . . . ? C37A C36A C41A C40A -2.1(19) . . . . ? C37A C36A C41A C42A -179.2(13) . . . . ? C37A C36A P2A C22A 13.0(11) . . . . ? C37A C36A P2A C29A 122.2(9) . . . . ? C37A C36A P2A Pd2A -101.8(9) . . . . ? C37A C38A C39A C40A 5(3) . . . . ? C38A C39A C40A C41A -4(3) . . . . ? C39A C40A C41A C36A 3(2) . . . . ? C39A C40A C41A C42A 179.9(15) . . . . ? C41A C36A C37A C38A 2.8(19) . . . . ? C41A C36A P2A C22A -174.2(10) . . . . ? C41A C36A P2A C29A -65.0(12) . . . . ? C41A C36A P2A Pd2A 71.0(11) . . . . ? C43A C44A C45A C46A -2.8(19) . . . . ? C43A C48A C49A Pd3A 32.3(13) . . . . ? C44A C43A C48A C47A -1.9(16) . . . . ? C44A C43A C48A C49A 177.6(11) . . . . ? C44A C43A P3A C50A -79.0(11) . . . . ? C44A C43A P3A C57A 32.3(11) . . . . ? C44A C43A P3A Pd3A 156.1(9) . . . . ? C44A C45A C46A C47A -1.2(19) . . . . ? C45A C46A C47A C48A 3.8(18) . . . . ? C46A C47A C48A C43A -2.2(17) . . . . ? C46A C47A C48A C49A 178.4(12) . . . . ? C47A C48A C49A Pd3A -148.3(9) . . . . ? C48A C43A C44A C45A 4.4(17) . . . . ? C48A C43A P3A C50A 101.4(8) . . . . ? C48A C43A P3A C57A -147.3(8) . . . . ? C48A C43A P3A Pd3A -23.5(8) . . . . ? C50A C51A C52A C53A 4(2) . . . . ? C51A C50A C55A C54A 1(2) . . . . ? C51A C50A C55A C56A 178.6(17) . . . . ? C51A C50A P3A C43A 16.0(11) . . . . ? C51A C50A P3A C57A -95.6(10) . . . . ? C51A C50A P3A Pd3A 128.6(8) . . . . ? C51A C52A C53A C54A -4(2) . . . . ? C52A C53A C54A C55A 2(2) . . . . ? C53A C54A C55A C50A -1(2) . . . . ? C53A C54A C55A C56A -179.0(17) . . . . ? C55A C50A C51A C52A -2.0(19) . . . . ? C55A C50A P3A C43A -159.8(11) . . . . ? C55A C50A P3A C57A 88.5(11) . . . . ? C55A C50A P3A Pd3A -47.3(12) . . . . ? C57A C58A C59A C60A 0(3) . . . . ? C58A C57A C62A C61A -7(3) . . . . ? C58A C57A C62A C63A -178(2) . . . . ? C58A C57A P3A C43A -123.8(13) . . . . ? C58A C57A P3A C50A -12.5(14) . . . . ? C58A C57A P3A Pd3A 123.9(12) . . . . ? C58A C59A C60A C61A -2(4) . . . . ? C59A C60A C61A C62A -1(4) . . . . ? C60A C61A C62A C57A 6(4) . . . . ? C60A C61A C62A C63A 177(3) . . . . ? C62A C57A C58A C59A 4(3) . . . . ? C62A C57A P3A C43A 58.7(15) . . . . ? C62A C57A P3A C50A 170.1(14) . . . . ? C62A C57A P3A Pd3A -53.6(15) . . . . ? P2A C22A C23A C24A 174.7(14) . . . . ? P2A C22A C27A C26A -174.3(15) . . . . ? P2A C22A C27A C28A 3(2) . . . . ? P2A C29A C30A C31A -177.5(10) . . . . ? P2A C29A C34A C33A 177.2(11) . . . . ? P2A C29A C34A C35A -0.5(17) . . . . ? P2A C36A C37A C38A 175.3(10) . . . . ? P2A C36A C41A C40A -174.0(9) . . . . ? P2A C36A C41A C42A 8.9(19) . . . . ? P3A C43A C44A C45A -175.1(9) . . . . ? P3A C43A C48A C47A 177.8(9) . . . . ? P3A C43A C48A C49A -2.8(13) . . . . ? P3A C50A C51A C52A -178.0(10) . . . . ? P3A C50A C55A C54A 176.3(11) . . . . ? P3A C50A C55A C56A -6(2) . . . . ? P3A C57A C58A C59A -173.4(17) . . . . ? P3A C57A C62A C61A 170(2) . . . . ? P3A C57A C62A C63A -1(3) . . . . ? C8B P1 C15B C16B -70.7(12) . . . . ? C8B P1 C15B C20B 111.6(13) . . . . ? C8B C9B C10B C11B 0.0 . . . . ? C9B C8B C13B C12B 0.0 . . . . ? C9B C8B C13B C14B 178(5) . . . . ? C9B C10B C11B C12B 0.0 . . . . ? C10B C11B C12B C13B 0.0 . . . . ? C11B C12B C13B C8B 0.0 . . . . ? C11B C12B C13B C14B -178(5) . . . . ? C13B C8B C9B C10B 0.0 . . . . ? C15B C16B C17B C18B 0.0 . . . . ? C16B C15B C20B C19B 0.0 . . . . ? C16B C15B C20B C21B 174.0(15) . . . . ? C16B C17B C18B C19B 0.0 . . . . ? C17B C18B C19B C20B 0.0 . . . . ? C18B C19B C20B C15B 0.0 . . . . ? C18B C19B C20B C21B -174.3(14) . . . . ? C20B C15B C16B C17B 0.0 . . . . ? C22B C23B C24B C25B 1(3) . . . . ? C22B C27B C28B Pd2B -22(3) . . . . ? C23B C22B C27B C26B -3(3) . . . . ? C23B C22B C27B C28B 179.8(15) . . . . ? C23B C22B P2B C29B -38.1(14) . . . . ? C23B C22B P2B C36B 72.5(13) . . . . ? C23B C22B P2B Pd2B -164.2(11) . . . . ? C23B C24B C25B C26B -1(4) . . . . ? C24B C25B C26B C27B 0(3) . . . . ? C25B C26B C27B C22B 2(3) . . . . ? C25B C26B C27B C28B 179.7(19) . . . . ? C26B C27B C28B Pd2B 160.9(16) . . . . ? C27B C22B C23B C24B 1(3) . . . . ? C27B C22B P2B C29B 134.9(14) . . . . ? C27B C22B P2B C36B -114.6(14) . . . . ? C27B C22B P2B Pd2B 8.8(15) . . . . ? C29B C30B C31B C32B 0.0 . . . . ? C30B C29B C34B C33B 0.0 . . . . ? C30B C29B C34B C35B -176(2) . . . . ? C30B C29B P2B C22B 114.2(9) . . . . ? C30B C29B P2B C36B 0.0(9) . . . . ? C30B C29B P2B Pd2B -128.7(7) . . . . ? C30B C31B C32B C33B 0.0 . . . . ? C31B C32B C33B C34B 0.0 . . . . ? C32B C33B C34B C29B 0.0 . . . . ? C32B C33B C34B C35B 176.7(18) . . . . ? C34B C29B C30B C31B 0.0 . . . . ? C34B C29B P2B C22B -63.1(8) . . . . ? C34B C29B P2B C36B -177.3(7) . . . . ? C34B C29B P2B Pd2B 54.0(9) . . . . ? C36B C37B C38B C39B -3(2) . . . . ? C37B C36B C41B C40B -6.5(19) . . . . ? C37B C36B C41B C42B 176.2(13) . . . . ? C37B C36B P2B C22B 3.6(11) . . . . ? C37B C36B P2B C29B 117.0(10) . . . . ? C37B C36B P2B Pd2B -112.5(8) . . . . ? C37B C38B C39B C40B 1(3) . . . . ? C38B C39B C40B C41B -1(3) . . . . ? C39B C40B C41B C36B 4(3) . . . . ? C39B C40B C41B C42B -178.1(17) . . . . ? C41B C36B C37B C38B 5.9(17) . . . . ? C41B C36B P2B C22B 171.6(11) . . . . ? C41B C36B P2B C29B -75.0(12) . . . . ? C41B C36B P2B Pd2B 55.5(13) . . . . ? C43B C44B C45B C46B 0.0(18) . . . . ? C43B C48B C49B Pd3B 30.0(15) . . . . ? C44B C43B C48B C47B -3.7(16) . . . . ? C44B C43B C48B C49B 178.0(11) . . . . ? C44B C43B P3B C50B -78.4(10) . . . . ? C44B C43B P3B C57B 34.6(11) . . . . ? C44B C43B P3B Pd3B 158.7(9) . . . . ? C44B C45B C46B C47B -0.6(19) . . . . ? C45B C46B C47B C48B -1.0(19) . . . . ? C46B C47B C48B C43B 3.1(17) . . . . ? C46B C47B C48B C49B -178.7(13) . . . . ? C47B C48B C49B Pd3B -148.1(10) . . . . ? C48B C43B C44B C45B 2.2(16) . . . . ? C48B C43B P3B C50B 104.9(8) . . . . ? C48B C43B P3B C57B -142.0(8) . . . . ? C48B C43B P3B Pd3B -17.9(8) . . . . ? C50B C51B C52B C53B -5(2) . . . . ? C51B C50B C55B C54B 1(2) . . . . ? C51B C50B C55B C56B 175.1(16) . . . . ? C51B C50B P3B C43B 20.4(12) . . . . ? C51B C50B P3B C57B -91.9(12) . . . . ? C51B C50B P3B Pd3B 131.6(9) . . . . ? C51B C52B C53B C54B 3(2) . . . . ? C52B C53B C54B C55B 0(2) . . . . ? C53B C54B C55B C50B -3(2) . . . . ? C53B C54B C55B C56B -176.5(17) . . . . ? C55B C50B C51B C52B 2(2) . . . . ? C55B C50B P3B C43B -157.7(11) . . . . ? C55B C50B P3B C57B 90.0(12) . . . . ? C55B C50B P3B Pd3B -46.5(12) . . . . ? C57B C58B C59B C60B 0(4) . . . . ? C58B C57B C62B C61B 5(3) . . . . ? C58B C57B C62B C63B 179(2) . . . . ? C58B C57B P3B C43B -118.2(13) . . . . ? C58B C57B P3B C50B -6.7(14) . . . . ? C58B C57B P3B Pd3B 129.5(12) . . . . ? C58B C59B C60B C61B 0(5) . . . . ? C59B C60B C61B C62B 3(5) . . . . ? C60B C61B C62B C57B -6(3) . . . . ? C60B C61B C62B C63B 180(3) . . . . ? C62B C57B C58B C59B -3(3) . . . . ? C62B C57B P3B C43B 66.6(15) . . . . ? C62B C57B P3B C50B 178.1(14) . . . . ? C62B C57B P3B Pd3B -45.7(15) . . . . ? P2B C22B C23B C24B 173.3(16) . . . . ? P2B C22B C27B C26B -175.7(14) . . . . ? P2B C22B C27B C28B 7(3) . . . . ? P2B C29B C30B C31B -177.3(10) . . . . ? P2B C29B C34B C33B 177.3(10) . . . . ? P2B C29B C34B C35B 1(2) . . . . ? P2B C36B C37B C38B 174.9(10) . . . . ? P2B C36B C41B C40B -174.2(11) . . . . ? P2B C36B C41B C42B 8(2) . . . . ? P3B C43B C44B C45B -174.1(9) . . . . ? P3B C43B C48B C47B 173.0(8) . . . . ? P3B C43B C48B C49B -5.3(14) . . . . ? P3B C50B C51B C52B -175.7(11) . . . . ? P3B C50B C55B C54B 179.3(11) . . . . ? P3B C50B C55B C56B -7(2) . . . . ? P3B C57B C58B C59B -177.8(18) . . . . ? P3B C57B C62B C61B -179.3(15) . . . . ? P3B C57B C62B C63B -5(3) . . . . ? loop_ _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 1.0000 -0.0001 1.0000 0.0468 0.1254 0.0228 -1.0000 0.0001 -1.0000 -0.0468 -0.1254 -0.0228 -0.0000 -1.0001 1.0001 0.0706 0.1002 -0.0966 1.0000 1.0000 1.0000 0.0708 0.0497 0.1057 1.0000 1.0000 -1.0001 -0.1183 0.0007 0.1331 -1.0000 -1.0000 1.0001 0.1183 -0.0007 -0.1331 0.0000 -1.0001 -1.0000 -0.1185 0.0512 -0.0692 -0.0000 1.0001 1.0000 0.1185 -0.0512 0.0692 1.0000 -0.0000 -1.0001 -0.1423 0.0764 0.0502 -0.0000 1.0001 -0.0000 0.0240 -0.0757 0.0829 1.0000 -0.0001 -0.0000 -0.0477 0.1009 0.0365 0.0000 -1.0001 0.0000 -0.0240 0.0757 -0.0829 -0.0000 -0.0000 1.0001 0.0946 0.0245 -0.0137 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 0.000 0.000 0.000 340.9 82.6 '2 C4H8O'