#------------------------------------------------------------------------------ #$Date: 2024-10-24 01:06:42 +0300 (Thu, 24 Oct 2024) $ #$Revision: 295596 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/29/1572929.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_1572929 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 'C86 H88 O4 P5 Pd6, 2(C4 H8 O)' _chemical_formula_sum 'C94 H104 O6 P5 Pd6' _chemical_formula_weight 2123.02 _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 2024-09-26 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-09-26 deposited with the CCDC. 2024-10-15 downloaded from the CCDC. ; _cell_angle_alpha 75.5537(14) _cell_angle_beta 85.6199(13) _cell_angle_gamma 84.3876(13) _cell_formula_units_Z 4 _cell_length_a 15.4929(2) _cell_length_b 20.2644(3) _cell_length_c 32.5025(5) _cell_measurement_reflns_used 41723 _cell_measurement_temperature 110.00(10) _cell_measurement_theta_max 71.1130 _cell_measurement_theta_min 3.7820 _cell_volume 9820.0(3) _computing_cell_refinement 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)' _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 (Sheldrick, 2015)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 110.00(10) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 16.1450 _diffrn_detector_type Eos _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _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 -21.00 30.00 1.00 3.50 -- 0.00 -77.00-180.00 51 2 \w -21.00 69.00 1.00 3.50 -- 0.00 57.00 -30.00 90 3 \w 33.00 123.00 1.00 14.00 -- 54.00 57.00 150.00 90 4 \w -15.00 75.00 1.00 14.00 -- 54.00 -57.00-180.00 90 5 \w 10.00 127.00 1.00 14.00 -- 54.00 19.00 90.00 117 6 \w 27.00 111.00 1.00 14.00 -- 54.00-125.00 120.00 84 7 \w -15.00 75.00 1.00 14.00 -- 54.00 -57.00 -90.00 90 8 \w 36.00 178.00 1.00 14.00 -- 108.00 12.00 -90.00 142 9 \w 40.00 130.00 1.00 14.00 -- 108.00 -63.00-180.00 90 10 \w 36.00 134.00 1.00 14.00 -- 108.00 -38.00 0.00 98 11 \w 36.00 109.00 1.00 14.00 -- 108.00-111.00 -60.00 73 12 \w 36.00 109.00 1.00 14.00 -- 108.00-111.00 60.00 73 13 \w 40.00 130.00 1.00 14.00 -- 108.00 -63.00 -60.00 90 14 \w 103.00 178.00 1.00 14.00 -- 108.00 77.00 -60.00 75 15 \w 35.00 142.00 1.00 14.00 -- 108.00 -25.00-120.00 107 16 \w 36.00 109.00 1.00 14.00 -- 108.00-111.00-150.00 73 17 \w 38.00 130.00 1.00 14.00 -- 108.00 -50.00 150.00 92 18 \w 61.00 146.00 1.00 14.00 -- 108.00 178.00-120.00 85 19 \w 36.00 109.00 1.00 14.00 -- 108.00-111.00 120.00 73 20 \w -21.00 30.00 1.00 3.50 -- 0.00 -77.00 120.00 51 21 \w -73.00 44.00 1.00 3.50 -- 0.00 -19.00-180.00 117 22 \w 33.00 123.00 1.00 14.00 -- 54.00 57.00 -60.00 90 23 \w 27.00 123.00 1.00 14.00 -- 54.00 71.00 -27.00 96 24 \w 33.00 123.00 1.00 14.00 -- 54.00 57.00 90.00 90 25 \w 33.00 123.00 1.00 14.00 -- 54.00 57.00-150.00 90 26 \w 33.00 123.00 1.00 14.00 -- 54.00 57.00-120.00 90 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, Eos' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 0.0708422000 _diffrn_orient_matrix_UB_12 -0.0582039000 _diffrn_orient_matrix_UB_13 -0.0019528000 _diffrn_orient_matrix_UB_21 -0.0409241000 _diffrn_orient_matrix_UB_22 -0.0124146000 _diffrn_orient_matrix_UB_23 -0.0388673000 _diffrn_orient_matrix_UB_31 0.0576093000 _diffrn_orient_matrix_UB_32 0.0515996000 _diffrn_orient_matrix_UB_33 -0.0298017000 _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 0.0570 _diffrn_reflns_av_unetI/netI 0.0565 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 95656 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.997 _diffrn_reflns_theta_full 67.078 _diffrn_reflns_theta_max 67.078 _diffrn_reflns_theta_min 3.505 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'SuperNova (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 9.814 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.174 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 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 greenish yellow' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier greenish _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.436 _exptl_crystal_description plate _exptl_crystal_F_000 4268 _exptl_crystal_recrystallization_method 'Crystallisation from tetrahydrofuran and water' _exptl_crystal_size_max 0.232 _exptl_crystal_size_mid 0.179 _exptl_crystal_size_min 0.02 _refine_diff_density_max 3.910 _refine_diff_density_min -1.577 _refine_diff_density_rms 0.172 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2019 _refine_ls_number_reflns 34970 _refine_ls_number_restraints 60 _refine_ls_restrained_S_all 1.047 _refine_ls_R_factor_all 0.0750 _refine_ls_R_factor_gt 0.0645 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0825P)^2^+95.9278P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1806 _refine_ls_wR_factor_ref 0.1890 _reflns_Friedel_coverage 0.000 _reflns_number_gt 28842 _reflns_number_total 34970 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc05346j3.cif _cod_data_source_block ijsf21006a _cod_database_code 1572929 _shelx_shelxl_version_number 2018/3 _chemical_oxdiff_formula 'C104 H92 O8.5 P5 Pd6' _chemical_oxdiff_usercomment 'David Husbands DRH-01-123' _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 0.828 _shelx_estimated_absorpt_t_min 0.209 _reflns_odcompleteness_completeness 99.72 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 66.97 _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, All O(H) groups 2. Uiso/Uaniso restraints and constraints Uanis(C198) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.05 Uanis(C160) \\sim Ueq, Uanis(C167) \\sim Ueq, Uanis(C168) \\sim Ueq, Uanis(C169) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.05 Uanis(C200) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq, Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq: with sigma of 0.025 and sigma for terminal atoms of 0.05 3.a Ternary CH refined with riding coordinates: O1(H1), O4(H4A), O5(H5A), O8(H8) 3.b Secondary CH2 refined with riding coordinates: C1(H1A,H1B), C24(H24A,H24B), C45(H45A,H45B), C66(H66A,H66B), C87(H87A,H87B), C117(H11D,H11E), C131(H13D,H13E), C152(H15D,H15E), C197(H19A,H19B), C198(H19C, H19D), C199(H19E,H19F), C200(H20A,H20B), C173(H17D,H17E), C174(H17F,H17G), C175(H17H,H17I), C176(H17J,H17K), C177(H17L,H17M), C178(H17N,H17O), C179(H17P, H17Q), C180(H18A,H18B), C201(H20C,H20D), C202(H20E,H20F), C203(H20G,H20H), C204(H20I,H20J) 3.c Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17), C18(H18), C19(H19), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32), C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41), C42(H42), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C55(H55), C56(H56), C60(H60), C61(H61), C62(H62), C63(H63), C68(H68), C69(H69), C70(H70), C71(H71), C74(H74), C75(H75), C76(H76), C77(H77), C81(H81), C82(H82), C83(H83), C84(H84), C89(H89), C90(H90), C91(H91), C92(H92), C95(H95), C96(H96), C97(H97), C98(H98), C102(H102), C103(H103), C104(H104), C105(H105), C111(H111), C112(H112), C113(H113), C114(H114), C119(H119), C120(H120), C121(H121), C122(H122), C125(H125), C126(H126), C127(H127), C128(H128), C133(H133), C134(H134), C135(H135), C136(H136), C139(H139), C140(H140), C141(H141), C142(H142), C146(H146), C147(H147), C148(H148), C149(H149), C154(H154), C155(H155), C156(H156), C157(H157), C160(H160), C161(H161), C162(H162), C163(H163), C167(H167), C168(H168), C169(H169), C170(H170) 3.d Idealised Me refined as rotating group: C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B, H23C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C58(H58A,H58B,H58C), C65(H65A, H65B,H65C), C79(H79A,H79B,H79C), C86(H86A,H86B,H86C), C100(H10A,H10B,H10C), C107(H10D,H10E,H10F), C108(H10G,H10H,H10I), C109(H10J,H10K,H10L), C116(H11A, H11B,H11C), C130(H13A,H13B,H13C), C144(H14D,H14E,H14F), C151(H15A,H15B,H15C), C165(H16A,H16B,H16C), C172(H17A,H17B,H17C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL ijsf21006a_a.res in P-1 ijsf21006a.res created by SHELXL-2018/3 at 11:49:46 on 26-Sep-2024 REM Old TITL ijsf21006a in P-1 REM SHELXT solution in P-1: R1 0.132, Rweak 0.011, Alpha 0.077 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C205 O15 P10 Pd12 CELL 1.54184 15.492893 20.264408 32.502458 75.5537 85.6199 84.3876 ZERR 4 0.00024 0.000314 0.000538 0.0014 0.0013 0.0013 LATT 1 SFAC C H O P Pd UNIT 376 416 24 20 24 ISOR 0.025 0.05 C198 ISOR 0.025 0.05 C160 C167 C168 C169 ISOR 0.025 0.05 C200 C201 C202 C203 C204 L.S. 12 PLAN 15 SIZE 0.02 0.179 0.232 TEMP -163.15(10) CONF BOND list 4 MORE -1 BOND $H fmap 2 53 acta ABIN OMIT 0 -17 3 OMIT 1 -18 2 OMIT 4 -11 11 OMIT 4 -11 15 OMIT 4 -3 15 OMIT 5 -12 10 OMIT 5 -11 13 OMIT 5 -10 16 OMIT 5 -3 17 OMIT 6 -11 11 OMIT 6 -11 15 OMIT 6 -10 14 OMIT 11 -11 17 REM REM REM WGHT 0.082500 95.927803 FVAR 0.96671 PART 1 C1 1 0.392903 -0.290548 0.826959 11.00000 0.04333 0.03389 = 0.05120 -0.01209 0.01029 -0.00469 AFIX 23 H1A 2 0.367584 -0.266402 0.799650 11.00000 -1.20000 H1B 2 0.435877 -0.261375 0.832762 11.00000 -1.20000 AFIX 0 C2 1 0.441106 -0.355754 0.820900 11.00000 0.04365 0.04553 = 0.03885 -0.01585 0.00276 -0.00375 C3 1 0.521191 -0.358423 0.798198 11.00000 0.05197 0.05163 = 0.04575 -0.01144 0.01712 -0.00886 AFIX 43 H3 2 0.547226 -0.317264 0.785057 11.00000 -1.20000 AFIX 0 C4 1 0.562046 -0.419325 0.794780 11.00000 0.04474 0.05903 = 0.04460 -0.01513 0.00936 0.00032 AFIX 43 H4 2 0.617169 -0.420482 0.779898 11.00000 -1.20000 AFIX 0 C5 1 0.523953 -0.480283 0.812893 11.00000 0.05137 0.05074 = 0.05443 -0.02483 -0.00623 0.01377 AFIX 43 H5 2 0.553347 -0.522736 0.810642 11.00000 -1.20000 AFIX 0 C6 1 0.442634 -0.478639 0.834293 11.00000 0.04930 0.03838 = 0.04504 -0.01965 -0.00353 -0.00002 AFIX 43 H6 2 0.415635 -0.519735 0.846365 11.00000 -1.20000 AFIX 0 C7 1 0.401720 -0.416062 0.837694 11.00000 0.03610 0.04619 = 0.03973 -0.02123 -0.00001 -0.00757 C8 1 0.217557 -0.403634 0.824488 11.00000 0.04345 0.02990 = 0.03749 -0.00567 -0.00562 -0.00420 C9 1 0.248394 -0.408519 0.783455 11.00000 0.05395 0.04184 = 0.04013 -0.00840 -0.00333 -0.00229 AFIX 43 H9 2 0.309034 -0.415455 0.777246 11.00000 -1.20000 AFIX 0 C10 1 0.190153 -0.403209 0.751721 11.00000 0.06723 0.05087 = 0.04142 -0.01177 -0.01099 0.00176 AFIX 43 H10 2 0.211293 -0.405308 0.723822 11.00000 -1.20000 AFIX 0 C11 1 0.103037 -0.395020 0.760900 11.00000 0.05935 0.05479 = 0.04810 -0.01615 -0.02766 0.00626 AFIX 43 H11 2 0.063555 -0.392541 0.739490 11.00000 -1.20000 AFIX 0 C12 1 0.071649 -0.390287 0.801182 11.00000 0.04650 0.05901 = 0.05810 -0.02731 -0.02417 0.00136 AFIX 43 H12 2 0.010772 -0.384403 0.807100 11.00000 -1.20000 AFIX 0 C13 1 0.128311 -0.394052 0.833187 11.00000 0.04712 0.03426 = 0.04187 -0.00869 -0.01183 -0.00203 C14 1 0.090421 -0.387031 0.876615 11.00000 0.03609 0.07685 = 0.05175 -0.02846 -0.00361 -0.00437 AFIX 137 H14A 2 0.027778 -0.374646 0.875203 11.00000 -1.50000 H14B 2 0.118238 -0.351322 0.884981 11.00000 -1.50000 H14C 2 0.100838 -0.430604 0.897634 11.00000 -1.50000 AFIX 0 C15 1 0.286148 -0.476062 0.905945 11.00000 0.03411 0.02608 = 0.02856 -0.00340 -0.00686 -0.00048 C16 1 0.233399 -0.526278 0.902719 11.00000 0.03858 0.03508 = 0.04501 -0.00419 -0.01149 -0.00082 AFIX 43 H16 2 0.199913 -0.519253 0.878472 11.00000 -1.20000 AFIX 0 C17 1 0.229007 -0.586630 0.934503 11.00000 0.05254 0.04212 = 0.06289 -0.00544 -0.00399 -0.01480 AFIX 43 H17 2 0.193292 -0.620705 0.931832 11.00000 -1.20000 AFIX 0 C18 1 0.276564 -0.596302 0.969534 11.00000 0.06060 0.04443 = 0.05328 0.00757 -0.00426 -0.00676 AFIX 43 H18 2 0.272602 -0.636690 0.991729 11.00000 -1.20000 AFIX 0 C19 1 0.330644 -0.547363 0.972829 11.00000 0.06136 0.05051 = 0.03332 -0.00063 -0.00843 -0.00141 AFIX 43 H19 2 0.364089 -0.555225 0.997153 11.00000 -1.20000 AFIX 0 C20 1 0.337027 -0.486743 0.941160 11.00000 0.04220 0.03872 = 0.03741 -0.00849 -0.00552 0.00179 C21 1 0.398760 -0.437553 0.946394 11.00000 0.06227 0.04521 = 0.04253 -0.00622 -0.02837 0.00352 AFIX 137 H21A 2 0.423873 -0.453780 0.974266 11.00000 -1.50000 H21B 2 0.367622 -0.392474 0.944397 11.00000 -1.50000 H21C 2 0.445267 -0.434146 0.923950 11.00000 -1.50000 AFIX 0 C22 1 0.330061 -0.118851 0.793179 11.00000 0.03719 0.03892 = 0.02771 -0.00099 -0.00598 -0.00658 AFIX 137 H22A 2 0.278818 -0.141225 0.789589 11.00000 -1.50000 H22B 2 0.381552 -0.139310 0.780102 11.00000 -1.50000 H22C 2 0.322033 -0.069947 0.779449 11.00000 -1.50000 AFIX 0 C23 1 0.462796 -0.147429 0.861957 11.00000 0.03331 0.03919 = 0.03296 -0.00743 0.00168 -0.00869 AFIX 137 H23A 2 0.497035 -0.142617 0.834899 11.00000 -1.50000 H23B 2 0.473741 -0.193979 0.879570 11.00000 -1.50000 H23C 2 0.479505 -0.114591 0.876912 11.00000 -1.50000 AFIX 0 C24 1 0.021250 -0.207860 0.899839 11.00000 0.03276 0.03457 = 0.06923 -0.00424 -0.00668 -0.00265 AFIX 23 H24A 2 0.008556 -0.248445 0.890279 11.00000 -1.20000 H24B 2 0.013996 -0.219685 0.931283 11.00000 -1.20000 AFIX 0 C25 1 -0.046532 -0.150932 0.883049 11.00000 0.03219 0.03880 = 0.04392 -0.00630 -0.00941 0.00083 C26 1 -0.134569 -0.156143 0.894850 11.00000 0.03544 0.06554 = 0.05731 -0.00033 -0.00358 -0.00631 AFIX 43 H26 2 -0.153422 -0.195416 0.914954 11.00000 -1.20000 AFIX 0 C27 1 -0.195013 -0.102412 0.876552 11.00000 0.02775 0.08811 = 0.06435 -0.01287 -0.00746 -0.00337 AFIX 43 H27 2 -0.255185 -0.106449 0.883742 11.00000 -1.20000 AFIX 0 C28 1 -0.168957 -0.044522 0.848645 11.00000 0.03302 0.06807 = 0.05780 -0.01878 -0.01475 0.01172 AFIX 43 H28 2 -0.210767 -0.008401 0.837164 11.00000 -1.20000 AFIX 0 C29 1 -0.082779 -0.038564 0.837242 11.00000 0.03570 0.04771 = 0.05658 -0.01549 -0.01400 -0.00708 AFIX 43 H29 2 -0.064751 0.001340 0.817465 11.00000 -1.20000 AFIX 0 C30 1 -0.021212 -0.091259 0.854717 11.00000 0.03357 0.03598 = 0.04784 -0.01378 -0.01677 -0.00158 C31 1 0.111431 -0.068676 0.787355 11.00000 0.03869 0.04714 = 0.03563 -0.00550 -0.02212 0.01462 C32 1 0.147641 -0.008150 0.767742 11.00000 0.05383 0.05154 = 0.03141 -0.00439 -0.00953 0.00749 AFIX 43 H32 2 0.162488 0.020677 0.784662 11.00000 -1.20000 AFIX 0 C33 1 0.162977 0.011679 0.723284 11.00000 0.07660 0.07726 = 0.04558 0.00121 -0.00787 0.01204 AFIX 43 H33 2 0.189252 0.052851 0.710466 11.00000 -1.20000 AFIX 0 C34 1 0.140139 -0.028122 0.699135 11.00000 0.13158 0.10691 = 0.02322 -0.00651 -0.01518 0.02587 AFIX 43 H34 2 0.148876 -0.014584 0.669058 11.00000 -1.20000 AFIX 0 C35 1 0.104067 -0.088534 0.718044 11.00000 0.09332 0.11674 = 0.04264 -0.04085 -0.03224 0.02781 AFIX 43 H35 2 0.088944 -0.116125 0.700400 11.00000 -1.20000 AFIX 0 C36 1 0.088391 -0.111543 0.762892 11.00000 0.06142 0.06214 = 0.04470 -0.02002 -0.02280 0.01049 C37 1 0.050280 -0.178751 0.781952 11.00000 0.08601 0.09857 = 0.07316 -0.04995 -0.00773 -0.03195 AFIX 137 H37A 2 -0.005291 -0.170699 0.797174 11.00000 -1.50000 H37B 2 0.090419 -0.208430 0.801835 11.00000 -1.50000 H37C 2 0.040909 -0.200862 0.759249 11.00000 -1.50000 AFIX 0 C38 1 0.259517 -0.278656 1.011117 11.00000 0.04516 0.02840 = 0.02542 0.00293 -0.01220 -0.00711 C39 1 0.311234 -0.337419 1.029428 11.00000 0.05807 0.03860 = 0.03975 -0.00753 0.00213 -0.01400 AFIX 43 H39 2 0.360315 -0.352095 1.013634 11.00000 -1.20000 AFIX 0 C40 1 0.291484 -0.374698 1.070641 11.00000 0.08192 0.03023 = 0.03620 0.00878 -0.01481 -0.00887 AFIX 43 H40 2 0.327195 -0.414883 1.082281 11.00000 -1.20000 AFIX 0 C41 1 0.223133 -0.355525 1.094603 11.00000 0.08293 0.04308 = 0.02421 0.01265 -0.00915 -0.01826 AFIX 43 H41 2 0.210757 -0.381272 1.122789 11.00000 -1.20000 AFIX 0 C42 1 0.170285 -0.295524 1.076259 11.00000 0.05011 0.05620 = 0.04083 -0.01463 0.00357 -0.01705 AFIX 43 H42 2 0.121556 -0.281525 1.092542 11.00000 -1.20000 AFIX 0 C43 1 0.187594 -0.257023 1.035550 11.00000 0.03812 0.05039 = 0.03724 -0.00998 0.00420 -0.02001 C44 1 0.130500 -0.193344 1.017783 11.00000 0.04163 0.05074 = 0.04785 -0.01127 0.00201 -0.00109 AFIX 137 H44A 2 0.165819 -0.154095 1.009433 11.00000 -1.50000 H44B 2 0.085779 -0.185730 1.039491 11.00000 -1.50000 H44C 2 0.102716 -0.198732 0.992853 11.00000 -1.50000 AFIX 0 C45 1 0.281202 -0.027070 0.988956 11.00000 0.04277 0.01820 = 0.02439 0.00254 -0.01115 0.00090 AFIX 23 H45A 2 0.313220 0.013770 0.986633 11.00000 -1.20000 H45B 2 0.218627 -0.012843 0.992360 11.00000 -1.20000 AFIX 0 C46 1 0.306294 -0.078519 1.029040 11.00000 0.02908 0.02280 = 0.03037 0.00047 -0.00722 -0.00464 C47 1 0.298600 -0.062663 1.068527 11.00000 0.03244 0.03613 = 0.02700 -0.00638 -0.00587 -0.00389 AFIX 43 H47 2 0.275141 -0.018481 1.070691 11.00000 -1.20000 AFIX 0 C48 1 0.324979 -0.110978 1.104871 11.00000 0.03946 0.04739 = 0.02960 -0.00667 -0.00516 -0.00857 AFIX 43 H48 2 0.321805 -0.099031 1.131444 11.00000 -1.20000 AFIX 0 C49 1 0.355774 -0.176295 1.102344 11.00000 0.04769 0.03868 = 0.02562 0.00213 -0.01036 -0.01124 AFIX 43 H49 2 0.371288 -0.209841 1.127346 11.00000 -1.20000 AFIX 0 C50 1 0.363968 -0.192730 1.063146 11.00000 0.03175 0.03218 = 0.02766 0.00232 -0.01087 -0.00963 AFIX 43 H50 2 0.386423 -0.237220 1.061148 11.00000 -1.20000 AFIX 0 C51 1 0.339255 -0.143967 1.026940 11.00000 0.02799 0.03345 = 0.01814 0.00114 -0.01069 -0.00748 C52 1 0.468970 -0.177704 0.967753 11.00000 0.02595 0.03311 = 0.02064 -0.00134 -0.01040 -0.00233 C53 1 0.495821 -0.245571 0.967274 11.00000 0.03870 0.03591 = 0.03799 -0.00375 -0.00900 -0.00493 AFIX 43 H53 2 0.453139 -0.276972 0.969171 11.00000 -1.20000 AFIX 0 C54 1 0.583466 -0.268386 0.964091 11.00000 0.04347 0.03312 = 0.05774 -0.00026 -0.01084 0.00435 AFIX 43 H54 2 0.600345 -0.314920 0.964602 11.00000 -1.20000 AFIX 0 C55 1 0.645338 -0.222066 0.960178 11.00000 0.03207 0.05418 = 0.05631 -0.01158 -0.00071 0.00042 AFIX 43 H55 2 0.705393 -0.236217 0.957664 11.00000 -1.20000 AFIX 0 C56 1 0.618485 -0.154813 0.959978 11.00000 0.04298 0.03883 = 0.03452 0.00102 -0.00936 -0.00993 AFIX 43 H56 2 0.661302 -0.123170 0.956929 11.00000 -1.20000 AFIX 0 C57 1 0.532101 -0.131707 0.964022 11.00000 0.02937 0.04023 = 0.01903 -0.00228 -0.00709 -0.00581 C58 1 0.509183 -0.056871 0.962441 11.00000 0.04319 0.03500 = 0.04288 -0.00597 -0.00823 -0.01286 AFIX 137 H58A 2 0.474410 -0.036036 0.937846 11.00000 -1.50000 H58B 2 0.562583 -0.033575 0.959862 11.00000 -1.50000 H58C 2 0.475704 -0.052506 0.988590 11.00000 -1.50000 AFIX 0 C59 1 0.055612 0.036943 0.875053 11.00000 0.03650 0.03298 = 0.03430 -0.00539 -0.01172 -0.00472 C60 1 0.033452 0.094252 0.842485 11.00000 0.03494 0.03415 = 0.04346 -0.00220 -0.01371 -0.00147 AFIX 43 H60 2 0.070157 0.103851 0.817297 11.00000 -1.20000 AFIX 0 C61 1 -0.041832 0.138414 0.845805 11.00000 0.04777 0.03361 = 0.06503 -0.00762 -0.02436 0.00936 AFIX 43 H61 2 -0.055541 0.177038 0.823184 11.00000 -1.20000 AFIX 0 C62 1 -0.095364 0.124503 0.882578 11.00000 0.03430 0.03952 = 0.08242 -0.02055 -0.00064 0.00374 AFIX 43 H62 2 -0.146450 0.153306 0.885549 11.00000 -1.20000 AFIX 0 C63 1 -0.072484 0.066553 0.915638 11.00000 0.03000 0.04152 = 0.05915 -0.01205 0.00336 -0.00405 AFIX 43 H63 2 -0.108541 0.057150 0.941052 11.00000 -1.20000 AFIX 0 C64 1 0.000346 0.023613 0.911964 11.00000 0.03791 0.02830 = 0.04098 -0.00447 -0.00657 -0.00087 C65 1 0.021183 -0.036956 0.948543 11.00000 0.03610 0.04755 = 0.03291 -0.00812 -0.00083 -0.00217 AFIX 137 H65A 2 0.026693 -0.078966 0.938451 11.00000 -1.50000 H65B 2 -0.025583 -0.039619 0.970826 11.00000 -1.50000 H65C 2 0.075970 -0.031619 0.960106 11.00000 -1.50000 AFIX 0 C66 1 0.436731 0.024215 0.801794 11.00000 0.05459 0.03053 = 0.04485 -0.00260 0.00800 -0.01569 AFIX 23 H66A 2 0.460666 -0.024077 0.809965 11.00000 -1.20000 H66B 2 0.408141 0.030918 0.774668 11.00000 -1.20000 AFIX 0 C67 1 0.510995 0.069083 0.794164 11.00000 0.03750 0.04327 = 0.02878 -0.00202 0.00319 -0.00865 C68 1 0.594724 0.049930 0.780253 11.00000 0.05341 0.04266 = 0.04431 -0.00648 0.00946 -0.00922 AFIX 43 H68 2 0.607744 0.006692 0.773820 11.00000 -1.20000 AFIX 0 C69 1 0.660619 0.095885 0.775776 11.00000 0.03588 0.06870 = 0.03645 0.00180 0.00647 -0.00977 AFIX 43 H69 2 0.718548 0.082367 0.767624 11.00000 -1.20000 AFIX 0 C70 1 0.641141 0.159137 0.783107 11.00000 0.04653 0.04401 = 0.03112 0.00535 -0.00666 -0.01306 AFIX 43 H70 2 0.685518 0.189645 0.779356 11.00000 -1.20000 AFIX 0 C71 1 0.557915 0.179602 0.795903 11.00000 0.04125 0.04137 = 0.02276 0.00809 -0.00969 -0.01475 AFIX 43 H71 2 0.543965 0.224191 0.800187 11.00000 -1.20000 AFIX 0 C72 1 0.494774 0.132643 0.802364 11.00000 0.03969 0.03463 = 0.02449 0.00290 0.00154 -0.00834 C73 1 0.389763 0.208384 0.854078 11.00000 0.03611 0.03014 = 0.02935 0.00177 -0.01676 -0.00708 C74 1 0.374608 0.277754 0.832998 11.00000 0.06120 0.03555 = 0.03670 0.00118 -0.01422 -0.01387 AFIX 43 H74 2 0.358536 0.289818 0.804284 11.00000 -1.20000 AFIX 0 C75 1 0.382827 0.328062 0.853518 11.00000 0.07769 0.03420 = 0.05113 -0.00564 -0.02771 -0.00677 AFIX 43 H75 2 0.372968 0.374778 0.838969 11.00000 -1.20000 AFIX 0 C76 1 0.405402 0.310813 0.895267 11.00000 0.05668 0.03359 = 0.06195 -0.01682 -0.01697 0.00278 AFIX 43 H76 2 0.411161 0.345475 0.909654 11.00000 -1.20000 AFIX 0 C77 1 0.419863 0.241388 0.916428 11.00000 0.04653 0.03963 = 0.02480 0.00417 -0.01828 -0.00481 AFIX 43 H77 2 0.434492 0.229465 0.945360 11.00000 -1.20000 AFIX 0 C78 1 0.413125 0.190219 0.895792 11.00000 0.02916 0.03254 = 0.02750 0.00848 -0.01376 -0.00336 C79 1 0.434544 0.117527 0.918787 11.00000 0.04532 0.03303 = 0.02699 0.00877 -0.01862 -0.00907 AFIX 137 H79A 2 0.452415 0.115794 0.947343 11.00000 -1.50000 H79B 2 0.482021 0.097248 0.903034 11.00000 -1.50000 H79C 2 0.383248 0.091852 0.921070 11.00000 -1.50000 AFIX 0 C80 1 0.318907 0.186627 0.778051 11.00000 0.05491 0.02671 = 0.03032 0.00559 -0.01319 -0.01552 C81 1 0.353097 0.185586 0.737164 11.00000 0.07595 0.04005 = 0.02936 0.00125 -0.00542 -0.02662 AFIX 43 H81 2 0.411897 0.169303 0.732920 11.00000 -1.20000 AFIX 0 C82 1 0.299897 0.208843 0.702131 11.00000 0.10608 0.04514 = 0.03143 -0.00297 -0.01000 -0.02237 AFIX 43 H82 2 0.322634 0.207832 0.674290 11.00000 -1.20000 AFIX 0 C83 1 0.214970 0.232975 0.708515 11.00000 0.08670 0.05010 = 0.04677 0.00474 -0.04081 -0.00717 AFIX 43 H83 2 0.179192 0.248926 0.684996 11.00000 -1.20000 AFIX 0 C84 1 0.182409 0.234034 0.748091 11.00000 0.06714 0.04116 = 0.05857 0.01033 -0.03122 -0.01064 AFIX 43 H84 2 0.123837 0.251505 0.751505 11.00000 -1.20000 AFIX 0 C85 1 0.231177 0.210421 0.784723 11.00000 0.05431 0.02279 = 0.04409 0.01051 -0.01793 -0.00853 C86 1 0.188397 0.209696 0.826846 11.00000 0.04808 0.03486 = 0.04499 0.01628 -0.01655 0.00107 AFIX 137 H86A 2 0.205552 0.248099 0.836808 11.00000 -1.50000 H86B 2 0.205927 0.166626 0.847008 11.00000 -1.50000 H86C 2 0.125235 0.213881 0.824764 11.00000 -1.50000 AFIX 0 O1 3 0.200741 -0.287442 0.923167 11.00000 0.02651 0.03025 = 0.03154 -0.00464 -0.00462 -0.00320 AFIX 13 H1 2 0.165398 -0.324997 0.939688 11.00000 -1.50000 AFIX 0 O2 3 0.291932 -0.194018 0.879213 11.00000 0.02856 0.02370 = 0.02858 -0.00488 0.00057 -0.00505 O3 3 0.305613 -0.060961 0.866262 11.00000 0.02277 0.02918 = 0.02409 -0.00419 -0.00261 -0.00263 O4 3 0.246153 0.040319 0.895859 11.00000 0.02752 0.02848 = 0.02543 -0.00086 -0.00262 -0.00346 AFIX 13 H4A 2 0.224533 0.080937 0.907083 11.00000 -1.50000 AFIX 0 P1 4 0.296913 -0.400309 0.862777 11.00000 0.03673 0.02829 = 0.02889 -0.00526 -0.00410 -0.00224 P2 4 0.344977 -0.130490 0.851467 11.00000 0.03258 0.03023 = 0.03000 -0.00370 -0.00558 -0.00450 P3 4 0.096456 -0.090363 0.846180 11.00000 0.03040 0.02955 = 0.03481 -0.00544 -0.01165 -0.00189 P4 4 0.351355 -0.154987 0.972428 11.00000 0.02880 0.02341 = 0.02467 -0.00096 -0.00764 -0.00479 P5 4 0.384062 0.145350 0.822837 11.00000 0.04047 0.02687 = 0.02246 0.00224 -0.00433 -0.00994 PD1 5 0.296288 -0.297164 0.873411 11.00000 0.03374 0.02477 = 0.02967 -0.00511 0.00015 -0.00453 PD2 5 0.147682 -0.191727 0.883715 11.00000 0.02821 0.02695 = 0.03368 -0.00612 -0.00532 -0.00426 PD3 5 0.279415 -0.229856 0.950948 11.00000 0.02844 0.02254 = 0.02517 -0.00186 -0.00385 -0.00491 PD4 5 0.166741 -0.017904 0.870136 11.00000 0.02742 0.02539 = 0.02514 -0.00096 -0.00739 -0.00271 PD5 5 0.301014 -0.054433 0.933399 11.00000 0.02755 0.02156 = 0.02038 0.00063 -0.00692 -0.00211 PD6 5 0.345164 0.040357 0.847019 11.00000 0.03305 0.02531 = 0.02307 -0.00073 -0.00217 -0.00709 C87 1 0.548580 -0.482517 0.692901 11.00000 0.05574 0.03130 = 0.03935 -0.00868 0.00811 -0.01034 AFIX 23 H87A 2 0.575002 -0.481468 0.719495 11.00000 -1.20000 H87B 2 0.524694 -0.435442 0.679837 11.00000 -1.20000 AFIX 0 C88 1 0.475100 -0.527816 0.704054 11.00000 0.03915 0.04253 = 0.02672 -0.00776 0.00208 -0.00856 C89 1 0.390923 -0.505764 0.716374 11.00000 0.04837 0.03949 = 0.04061 -0.00966 0.01083 -0.00742 AFIX 43 H89 2 0.377857 -0.459473 0.717584 11.00000 -1.20000 AFIX 0 C90 1 0.325798 -0.551266 0.726931 11.00000 0.04126 0.05677 = 0.03028 0.00132 0.00203 -0.00648 AFIX 43 H90 2 0.268925 -0.535771 0.735388 11.00000 -1.20000 AFIX 0 C91 1 0.343823 -0.618582 0.725112 11.00000 0.04256 0.05951 = 0.02801 -0.00385 -0.00507 -0.02040 AFIX 43 H91 2 0.299054 -0.649020 0.731709 11.00000 -1.20000 AFIX 0 C92 1 0.427181 -0.641860 0.713668 11.00000 0.04524 0.04319 = 0.02088 -0.00190 -0.00503 -0.01132 AFIX 43 H92 2 0.440270 -0.688540 0.713388 11.00000 -1.20000 AFIX 0 C93 1 0.491586 -0.596126 0.702579 11.00000 0.03654 0.04426 = 0.01378 0.00078 -0.01171 -0.00385 C94 1 0.662563 -0.649761 0.732732 11.00000 0.04956 0.02966 = 0.02892 0.00278 -0.01423 -0.00478 C95 1 0.621500 -0.647506 0.771752 11.00000 0.05913 0.03188 = 0.02968 -0.00046 -0.00755 -0.01440 AFIX 43 H95 2 0.561767 -0.632069 0.773672 11.00000 -1.20000 AFIX 0 C96 1 0.669194 -0.668302 0.808437 11.00000 0.08352 0.04100 = 0.03060 -0.00437 -0.01696 -0.01616 AFIX 43 H96 2 0.641436 -0.667008 0.835348 11.00000 -1.20000 AFIX 0 C97 1 0.755000 -0.690354 0.805847 11.00000 0.08890 0.05771 = 0.04272 0.00385 -0.03819 -0.01953 AFIX 43 H97 2 0.786795 -0.704939 0.830836 11.00000 -1.20000 AFIX 0 C98 1 0.795034 -0.691287 0.766794 11.00000 0.06361 0.04645 = 0.06031 -0.00213 -0.02331 -0.01107 AFIX 43 H98 2 0.854897 -0.706492 0.765211 11.00000 -1.20000 AFIX 0 C99 1 0.751193 -0.670895 0.729872 11.00000 0.05630 0.03811 = 0.04727 0.00492 -0.01363 -0.01938 C100 1 0.797811 -0.673636 0.687533 11.00000 0.04836 0.05939 = 0.04210 0.01239 -0.01390 -0.01037 AFIX 137 H10A 2 0.859784 -0.686435 0.691622 11.00000 -1.50000 H10B 2 0.790444 -0.628627 0.667613 11.00000 -1.50000 H10C 2 0.773348 -0.707619 0.675988 11.00000 -1.50000 AFIX 0 C101 1 0.597287 -0.680969 0.656815 11.00000 0.03923 0.03166 = 0.02965 -0.00489 -0.00679 -0.00478 C102 1 0.618160 -0.748484 0.679952 11.00000 0.08440 0.01996 = 0.04048 0.01058 -0.02865 -0.00722 AFIX 43 H102 2 0.637796 -0.757251 0.707937 11.00000 -1.20000 AFIX 0 C103 1 0.609746 -0.802262 0.661425 11.00000 0.11305 0.02189 = 0.05336 0.00244 -0.03295 -0.00477 AFIX 43 H103 2 0.621499 -0.848125 0.677163 11.00000 -1.20000 AFIX 0 C104 1 0.584598 -0.789151 0.620622 11.00000 0.08885 0.03394 = 0.05221 -0.01140 -0.03772 0.00763 AFIX 43 H104 2 0.580329 -0.825966 0.607828 11.00000 -1.20000 AFIX 0 C105 1 0.565173 -0.722218 0.597641 11.00000 0.06142 0.02525 = 0.03733 0.00783 -0.02691 0.00098 AFIX 43 H105 2 0.547520 -0.713639 0.569305 11.00000 -1.20000 AFIX 0 C106 1 0.571441 -0.667993 0.615869 11.00000 0.03425 0.03242 = 0.03076 0.00135 -0.01184 -0.00255 C107 1 0.546972 -0.596390 0.590467 11.00000 0.04256 0.03939 = 0.03096 0.00105 -0.02037 -0.00769 AFIX 137 H10D 2 0.508257 -0.572102 0.608087 11.00000 -1.50000 H10E 2 0.517205 -0.598379 0.565313 11.00000 -1.50000 H10F 2 0.599548 -0.572148 0.581491 11.00000 -1.50000 AFIX 0 C108 1 0.656953 -0.332265 0.686257 11.00000 0.03884 0.04210 = 0.02999 -0.01290 -0.00015 -0.00430 AFIX 137 H10G 2 0.710647 -0.311627 0.688217 11.00000 -1.50000 H10H 2 0.658511 -0.378439 0.704991 11.00000 -1.50000 H10I 2 0.607075 -0.304272 0.694982 11.00000 -1.50000 AFIX 0 C109 1 0.530101 -0.323454 0.617832 11.00000 0.03958 0.03933 = 0.03464 -0.00767 -0.00994 -0.00087 AFIX 137 H10J 2 0.521239 -0.282519 0.594539 11.00000 -1.50000 H10K 2 0.494290 -0.317484 0.643036 11.00000 -1.50000 H10L 2 0.513428 -0.363280 0.609237 11.00000 -1.50000 AFIX 0 C110 1 0.936263 -0.515341 0.627512 11.00000 0.04095 0.02740 = 0.03201 -0.00343 -0.01338 -0.00195 C111 1 0.956418 -0.565198 0.664368 11.00000 0.04213 0.04151 = 0.04598 -0.00069 -0.01363 -0.00258 AFIX 43 H111 2 0.918013 -0.569319 0.688935 11.00000 -1.20000 AFIX 0 C112 1 1.031967 -0.609175 0.665852 11.00000 0.04668 0.04769 = 0.06506 0.00158 -0.03070 -0.00149 AFIX 43 H112 2 1.044210 -0.643330 0.691085 11.00000 -1.20000 AFIX 0 C113 1 1.088230 -0.602881 0.630855 11.00000 0.03143 0.04681 = 0.10129 -0.02317 -0.02125 0.00725 AFIX 43 H113 2 1.140383 -0.631956 0.631828 11.00000 -1.20000 AFIX 0 C114 1 1.068386 -0.552954 0.593282 11.00000 0.03202 0.04884 = 0.06754 -0.02780 -0.00262 -0.00575 AFIX 43 H114 2 1.107108 -0.548986 0.568835 11.00000 -1.20000 AFIX 0 C115 1 0.994190 -0.510252 0.591623 11.00000 0.03738 0.03517 = 0.04661 -0.01215 -0.00891 -0.00521 C116 1 0.975337 -0.457176 0.551151 11.00000 0.04463 0.04948 = 0.02927 -0.00778 -0.00511 -0.00662 AFIX 137 H11A 2 0.974747 -0.411459 0.556246 11.00000 -1.50000 H11B 2 0.918587 -0.463137 0.541781 11.00000 -1.50000 H11C 2 1.020397 -0.462360 0.529066 11.00000 -1.50000 AFIX 0 C117 1 0.715810 -0.476342 0.509985 11.00000 0.04155 0.02642 = 0.02354 -0.00157 -0.01140 -0.00198 AFIX 23 H11D 2 0.777802 -0.493508 0.508963 11.00000 -1.20000 H11E 2 0.681416 -0.516620 0.515414 11.00000 -1.20000 AFIX 0 C118 1 0.696134 -0.432957 0.466645 11.00000 0.02910 0.03760 = 0.02533 -0.00592 -0.00551 -0.00461 C119 1 0.707626 -0.459822 0.430901 11.00000 0.03080 0.05384 = 0.02701 -0.00983 -0.00321 -0.01099 AFIX 43 H119 2 0.728952 -0.506190 0.433577 11.00000 -1.20000 AFIX 0 C120 1 0.687526 -0.418001 0.391129 11.00000 0.03503 0.07019 = 0.02907 -0.01226 -0.00483 -0.01539 AFIX 43 H120 2 0.694441 -0.436335 0.366768 11.00000 -1.20000 AFIX 0 C121 1 0.657710 -0.350294 0.386830 11.00000 0.04508 0.05712 = 0.02304 0.00338 -0.00833 -0.01715 AFIX 43 H121 2 0.644013 -0.322144 0.359688 11.00000 -1.20000 AFIX 0 C122 1 0.647830 -0.323466 0.422803 11.00000 0.03940 0.03394 = 0.03624 0.00512 -0.01353 -0.01474 AFIX 43 H122 2 0.628196 -0.276751 0.420084 11.00000 -1.20000 AFIX 0 C123 1 0.666732 -0.365148 0.462422 11.00000 0.03721 0.03361 = 0.02058 0.00403 -0.01545 -0.00964 C124 1 0.535862 -0.310821 0.514021 11.00000 0.02887 0.04034 = 0.02875 -0.00300 -0.00863 -0.00617 C125 1 0.514137 -0.239912 0.505576 11.00000 0.04364 0.03737 = 0.04045 -0.00370 -0.01063 -0.00302 AFIX 43 H125 2 0.559212 -0.209751 0.498910 11.00000 -1.20000 AFIX 0 C126 1 0.428882 -0.213097 0.506742 11.00000 0.04587 0.04383 = 0.05504 -0.00801 -0.01633 0.00312 AFIX 43 H126 2 0.415748 -0.165008 0.501125 11.00000 -1.20000 AFIX 0 C127 1 0.363433 -0.255849 0.515990 11.00000 0.04030 0.05171 = 0.04984 -0.00639 -0.01565 0.00619 AFIX 43 H127 2 0.304777 -0.237486 0.517419 11.00000 -1.20000 AFIX 0 C128 1 0.382437 -0.326438 0.523349 11.00000 0.03452 0.05114 = 0.06211 -0.01516 -0.00426 -0.01124 AFIX 43 H128 2 0.336361 -0.355663 0.528957 11.00000 -1.20000 AFIX 0 C129 1 0.468063 -0.354612 0.522581 11.00000 0.03741 0.03881 = 0.02842 -0.00395 -0.01179 -0.00279 C130 1 0.484877 -0.431293 0.531594 11.00000 0.03790 0.03840 = 0.04226 -0.00342 -0.01045 -0.01493 AFIX 137 H13A 2 0.522208 -0.443519 0.508447 11.00000 -1.50000 H13B 2 0.429601 -0.451973 0.533735 11.00000 -1.50000 H13C 2 0.513752 -0.448224 0.558458 11.00000 -1.50000 AFIX 0 C131 1 0.973474 -0.269433 0.582311 11.00000 0.04237 0.04517 = 0.03680 -0.00271 -0.00484 -0.00846 AFIX 23 H13D 2 0.983049 -0.262136 0.551089 11.00000 -1.20000 H13E 2 0.985778 -0.226684 0.589454 11.00000 -1.20000 AFIX 0 C132 1 1.040179 -0.324915 0.602702 11.00000 0.02637 0.05847 = 0.04979 -0.02912 -0.00627 -0.00642 C133 1 1.127951 -0.323774 0.590945 11.00000 0.03092 0.07643 = 0.04068 -0.01426 -0.00979 -0.00105 AFIX 43 H133 2 1.147420 -0.288155 0.568151 11.00000 -1.20000 AFIX 0 C134 1 1.187201 -0.373289 0.611711 11.00000 0.02289 0.09109 = 0.05017 -0.02854 -0.00592 0.00080 AFIX 43 H134 2 1.247317 -0.371393 0.603630 11.00000 -1.20000 AFIX 0 C135 1 1.159147 -0.426133 0.644534 11.00000 0.03755 0.06993 = 0.03990 -0.02566 -0.02193 0.00915 AFIX 43 H135 2 1.200277 -0.460543 0.658724 11.00000 -1.20000 AFIX 0 C136 1 1.072020 -0.429207 0.656783 11.00000 0.03597 0.05334 = 0.03562 -0.01509 -0.01710 -0.00017 AFIX 43 H136 2 1.053003 -0.465059 0.679550 11.00000 -1.20000 AFIX 0 C137 1 1.011799 -0.378346 0.634988 11.00000 0.02472 0.05632 = 0.03940 -0.02728 -0.01169 -0.00074 C138 1 0.873087 -0.384011 0.700080 11.00000 0.03581 0.05812 = 0.02721 -0.00997 -0.01445 0.00732 C139 1 0.838295 -0.443331 0.724475 11.00000 0.04460 0.07767 = 0.02167 -0.00378 -0.01830 0.01356 AFIX 43 H139 2 0.827801 -0.478065 0.710957 11.00000 -1.20000 AFIX 0 C140 1 0.818613 -0.453124 0.767737 11.00000 0.04423 0.11132 = 0.03423 -0.00776 -0.00656 0.00831 AFIX 43 H140 2 0.796231 -0.494271 0.783945 11.00000 -1.20000 AFIX 0 C141 1 0.832305 -0.401804 0.786563 11.00000 0.06196 0.14784 = 0.03577 -0.02040 -0.00606 0.02184 AFIX 43 H141 2 0.817870 -0.407027 0.816075 11.00000 -1.20000 AFIX 0 C142 1 0.865827 -0.344278 0.763870 11.00000 0.06015 0.13887 = 0.06239 -0.06165 -0.02560 0.03214 AFIX 43 H142 2 0.874966 -0.310252 0.778216 11.00000 -1.20000 AFIX 0 C143 1 0.888744 -0.331368 0.718787 11.00000 0.03838 0.08809 = 0.04617 -0.03578 -0.01775 0.01538 C144 1 0.924621 -0.267367 0.695650 11.00000 0.06994 0.07039 = 0.07936 -0.04960 -0.02223 0.00316 AFIX 137 H14D 2 0.983865 -0.277264 0.684640 11.00000 -1.50000 H14E 2 0.925641 -0.237229 0.714932 11.00000 -1.50000 H14F 2 0.888352 -0.244805 0.671904 11.00000 -1.50000 AFIX 0 C145 1 0.759318 -0.228774 0.465713 11.00000 0.04455 0.02696 = 0.03284 0.00105 -0.01438 -0.01154 C146 1 0.718774 -0.168497 0.440375 11.00000 0.04761 0.04282 = 0.04310 -0.00103 -0.00211 -0.01129 AFIX 43 H146 2 0.669235 -0.145819 0.451500 11.00000 -1.20000 AFIX 0 C147 1 0.751200 -0.142689 0.399531 11.00000 0.06151 0.03554 = 0.04131 0.01323 -0.01970 -0.01051 AFIX 43 H147 2 0.724953 -0.100977 0.383243 11.00000 -1.20000 AFIX 0 C148 1 0.820026 -0.175212 0.381655 11.00000 0.06100 0.06121 = 0.03205 0.00079 -0.00528 -0.02569 AFIX 43 H148 2 0.840065 -0.157638 0.353002 11.00000 -1.20000 AFIX 0 C149 1 0.860255 -0.235176 0.406718 11.00000 0.04368 0.05625 = 0.03820 -0.00425 -0.00054 -0.01359 AFIX 43 H149 2 0.909178 -0.257730 0.395033 11.00000 -1.20000 AFIX 0 C150 1 0.830351 -0.262081 0.447923 11.00000 0.03288 0.04217 = 0.03254 -0.00539 -0.00408 -0.01121 C151 1 0.874830 -0.325437 0.473832 11.00000 0.03759 0.04091 = 0.03244 -0.00538 -0.00610 0.00260 AFIX 137 H15A 2 0.893437 -0.316470 0.499934 11.00000 -1.50000 H15B 2 0.925679 -0.339995 0.457439 11.00000 -1.50000 H15C 2 0.834706 -0.361627 0.481208 11.00000 -1.50000 AFIX 0 C152 1 0.589077 -0.163612 0.632491 11.00000 0.06158 0.04216 = 0.07056 -0.01520 0.01466 -0.00009 AFIX 23 H15D 2 0.545804 -0.192159 0.626263 11.00000 -1.20000 H15E 2 0.607127 -0.184874 0.661737 11.00000 -1.20000 AFIX 0 C153 1 0.544032 -0.095398 0.632599 11.00000 0.06178 0.03294 = 0.07446 -0.00766 0.00177 0.00902 C154 1 0.462199 -0.084217 0.652148 11.00000 0.06736 0.06048 = 0.13534 -0.03107 0.04308 -0.00261 AFIX 43 H154 2 0.433349 -0.122375 0.668298 11.00000 -1.20000 AFIX 0 C155 1 0.422522 -0.019879 0.648670 11.00000 0.06297 0.06720 = 0.14960 -0.02797 0.02358 0.01027 AFIX 43 H155 2 0.367179 -0.013916 0.662600 11.00000 -1.20000 AFIX 0 C156 1 0.463002 0.037069 0.624739 11.00000 0.05515 0.05019 = 0.19671 -0.03883 0.01602 0.00676 AFIX 43 H156 2 0.435406 0.081567 0.623063 11.00000 -1.20000 AFIX 0 C157 1 0.543320 0.029542 0.603277 11.00000 0.05968 0.04353 = 0.12642 -0.02326 -0.00158 -0.00060 AFIX 43 H157 2 0.569442 0.068057 0.585736 11.00000 -1.20000 AFIX 0 C158 1 0.584359 -0.036395 0.608319 11.00000 0.05491 0.04198 = 0.09232 -0.02530 -0.00129 0.00460 C159 1 0.705367 0.000452 0.539159 11.00000 0.05171 0.04953 = 0.10381 -0.00399 0.01050 0.00402 C160 1 0.761609 0.052519 0.534680 11.00000 0.07402 0.05087 = 0.16074 0.01496 -0.00298 -0.00255 AFIX 43 H160 2 0.791163 0.054569 0.558832 11.00000 -1.20000 AFIX 0 C161 1 0.776247 0.100919 0.497019 11.00000 0.09032 0.05014 = 0.14116 0.01611 -0.01088 -0.00508 AFIX 43 H161 2 0.810921 0.137728 0.495426 11.00000 -1.20000 AFIX 0 C162 1 0.738796 0.093013 0.462887 11.00000 0.10034 0.12346 = 0.07373 -0.01021 0.01097 -0.04271 AFIX 43 H162 2 0.754880 0.121732 0.436072 11.00000 -1.20000 AFIX 0 C163 1 0.679126 0.046876 0.463439 11.00000 0.10904 0.06058 = 0.10362 -0.00851 0.01355 0.03022 AFIX 43 H163 2 0.649558 0.047494 0.438776 11.00000 -1.20000 AFIX 0 C164 1 0.663096 -0.003300 0.503709 11.00000 0.09819 0.04423 = 0.07531 -0.00142 0.01576 0.02318 C165 1 0.596945 -0.056077 0.506603 11.00000 0.13830 0.06855 = 0.06510 -0.02064 -0.05253 0.03696 AFIX 137 H16A 2 0.625018 -0.102215 0.516723 11.00000 -1.50000 H16B 2 0.575075 -0.051377 0.478422 11.00000 -1.50000 H16C 2 0.548477 -0.048359 0.526512 11.00000 -1.50000 AFIX 0 C166 1 0.762812 -0.041529 0.627372 11.00000 0.07087 0.08779 = 0.13852 -0.06298 -0.02434 -0.00450 C167 1 0.723316 -0.015127 0.662507 11.00000 0.10133 0.13710 = 0.13866 -0.09539 -0.01260 -0.00677 AFIX 43 H167 2 0.662926 -0.001330 0.662915 11.00000 -1.20000 AFIX 0 C168 1 0.771724 -0.009452 0.695754 11.00000 0.10899 0.16740 = 0.18490 -0.10841 -0.01244 -0.03089 AFIX 43 H168 2 0.744795 0.004875 0.719680 11.00000 -1.20000 AFIX 0 C169 1 0.862667 -0.025890 0.692463 11.00000 0.11288 0.16538 = 0.12697 -0.08371 -0.00822 -0.04717 AFIX 43 H169 2 0.897858 -0.019155 0.713521 11.00000 -1.20000 AFIX 0 C170 1 0.902024 -0.052053 0.658559 11.00000 0.09338 0.13874 = 0.13868 -0.09211 -0.00519 -0.02739 AFIX 43 H170 2 0.962767 -0.064301 0.657259 11.00000 -1.20000 AFIX 0 C171 1 0.849169 -0.059812 0.626288 11.00000 0.07626 0.07206 = 0.08945 -0.03477 -0.01142 -0.01275 C172 1 0.893896 -0.090800 0.594089 11.00000 0.07535 0.05328 = 0.11700 -0.03165 -0.03061 -0.00336 AFIX 137 H17A 2 0.871062 -0.134897 0.595832 11.00000 -1.50000 H17B 2 0.956197 -0.097883 0.598816 11.00000 -1.50000 H17C 2 0.884665 -0.060567 0.565853 11.00000 -1.50000 AFIX 0 O5 3 0.745042 -0.523279 0.606112 11.00000 0.03318 0.02282 = 0.02398 0.00023 -0.00562 0.00041 AFIX 13 H5A 2 0.766372 -0.567872 0.599485 11.00000 -1.50000 AFIX 0 O6 3 0.686315 -0.410949 0.623643 11.00000 0.03201 0.02641 = 0.02812 -0.00309 -0.00472 -0.00425 O7 3 0.701268 -0.277647 0.597796 11.00000 0.03115 0.02954 = 0.03456 -0.01062 -0.00332 -0.00216 O8 3 0.797926 -0.193037 0.550357 11.00000 0.03095 0.04285 = 0.05725 -0.01627 -0.00271 -0.01090 AFIX 13 H8 2 0.835234 -0.158561 0.531858 11.00000 -1.50000 AFIX 0 P6 4 0.602318 -0.612812 0.684335 11.00000 0.04076 0.03119 = 0.02195 -0.00012 -0.00398 -0.00645 P7 4 0.646777 -0.336919 0.630548 11.00000 0.03476 0.03434 = 0.03326 -0.00932 -0.00441 -0.00524 P8 4 0.893772 -0.377532 0.642633 11.00000 0.02996 0.04166 = 0.03246 -0.01439 -0.00628 -0.00271 P9 4 0.651281 -0.340504 0.513191 11.00000 0.03120 0.02497 = 0.02655 -0.00118 -0.00930 -0.00481 P10 4 0.690716 -0.060003 0.588527 11.00000 0.04429 0.03114 = 0.08844 -0.01228 -0.00755 -0.00052 PD7 5 0.644144 -0.511050 0.652260 11.00000 0.03278 0.02795 = 0.02210 -0.00286 -0.00213 -0.00476 PD8 5 0.824885 -0.457895 0.625795 11.00000 0.02701 0.03168 = 0.02288 -0.00347 -0.00712 -0.00117 PD9 5 0.694477 -0.435214 0.560659 11.00000 0.02798 0.02452 = 0.02084 -0.00106 -0.00728 -0.00310 PD10 5 0.846322 -0.282185 0.596870 11.00000 0.02762 0.03333 = 0.03775 -0.01131 -0.00805 -0.00368 PD11 5 0.724796 -0.260104 0.527419 11.00000 0.02894 0.02533 = 0.03279 -0.00302 -0.00766 -0.00471 PD12 5 0.694229 -0.169765 0.592303 11.00000 0.03598 0.03016 = 0.05012 -0.01106 -0.00582 -0.00131 PART 0 C197 1 0.896349 -0.652322 0.572709 11.00000 0.05749 0.09484 = 0.14410 -0.08577 -0.00551 -0.01110 AFIX 23 H19A 2 0.926404 -0.657749 0.599303 11.00000 -1.20000 H19B 2 0.921423 -0.615321 0.550444 11.00000 -1.20000 AFIX 0 C198 1 0.905197 -0.718611 0.558696 11.00000 0.10373 0.14229 = 0.22221 -0.10805 -0.02674 -0.00536 AFIX 23 H19C 2 0.950017 -0.716617 0.535112 11.00000 -1.20000 H19D 2 0.922416 -0.757391 0.582644 11.00000 -1.20000 AFIX 0 C199 1 0.824666 -0.726991 0.545290 11.00000 0.06458 0.08072 = 0.10594 -0.05979 -0.02511 0.00198 AFIX 23 H19E 2 0.799863 -0.768334 0.563474 11.00000 -1.20000 H19F 2 0.829220 -0.730584 0.515365 11.00000 -1.20000 AFIX 0 C200 1 0.773582 -0.666877 0.549572 11.00000 0.07660 0.12303 = 0.19606 -0.12099 -0.04956 0.02882 AFIX 23 H20A 2 0.771487 -0.633408 0.521601 11.00000 -1.20000 H20B 2 0.713477 -0.678089 0.559365 11.00000 -1.20000 AFIX 0 O15 3 0.809169 -0.637890 0.579129 11.00000 0.04107 0.06048 = 0.08180 -0.03972 -0.00606 0.00667 C173 1 1.211856 -0.841058 0.972256 11.00000 0.06022 0.04806 = 0.05224 -0.02097 -0.00538 -0.00611 AFIX 23 H17D 2 1.275374 -0.837693 0.967916 11.00000 -1.20000 H17E 2 1.199642 -0.873729 0.999834 11.00000 -1.20000 AFIX 0 C174 1 1.165625 -0.772443 0.971463 11.00000 0.10276 0.04963 = 0.09793 -0.03122 -0.05285 0.01044 AFIX 23 H17F 2 1.206896 -0.736433 0.963484 11.00000 -1.20000 H17G 2 1.137740 -0.771671 0.999798 11.00000 -1.20000 AFIX 0 C175 1 1.098190 -0.760848 0.938870 11.00000 0.06305 0.04693 = 0.06837 -0.01452 -0.00981 0.00519 AFIX 23 H17H 2 1.117157 -0.729788 0.911732 11.00000 -1.20000 H17I 2 1.041737 -0.742054 0.949350 11.00000 -1.20000 AFIX 0 C176 1 1.093151 -0.833266 0.933969 11.00000 0.04463 0.05266 = 0.05853 -0.02123 -0.00846 -0.00090 AFIX 23 H17J 2 1.053460 -0.858778 0.956330 11.00000 -1.20000 H17K 2 1.072783 -0.832582 0.905716 11.00000 -1.20000 AFIX 0 O9 3 1.179361 -0.862696 0.938349 11.00000 0.04378 0.05319 = 0.06163 -0.02650 -0.01605 0.01186 C177 1 0.977249 -0.639954 1.001059 11.00000 0.05977 0.07332 = 0.08157 -0.02096 0.01355 -0.00009 AFIX 23 H17L 2 0.961072 -0.679831 0.991764 11.00000 -1.20000 H17M 2 1.029004 -0.654252 1.018217 11.00000 -1.20000 AFIX 0 C178 1 0.996333 -0.583141 0.963437 11.00000 0.10190 0.10702 = 0.08364 -0.00396 0.05474 -0.01061 AFIX 23 H17N 2 1.046116 -0.559502 0.968395 11.00000 -1.20000 H17O 2 1.010659 -0.600950 0.937798 11.00000 -1.20000 AFIX 0 C179 1 0.919859 -0.537396 0.957999 11.00000 0.08526 0.07485 = 0.06303 -0.00598 0.01471 -0.01314 AFIX 23 H17P 2 0.890380 -0.540353 0.932621 11.00000 -1.20000 H17Q 2 0.934745 -0.489750 0.954167 11.00000 -1.20000 AFIX 0 C180 1 0.862049 -0.558120 0.997214 11.00000 0.05438 0.04583 = 0.07789 -0.00939 -0.00209 -0.00700 AFIX 23 H18A 2 0.849346 -0.519663 1.011062 11.00000 -1.20000 H18B 2 0.806475 -0.571514 0.989925 11.00000 -1.20000 AFIX 0 O10 3 0.907540 -0.615389 1.025405 11.00000 0.05778 0.05528 = 0.04846 -0.01208 0.00813 -0.00772 C201 1 0.984855 -0.142061 0.472864 11.00000 0.09436 0.07214 = 0.10941 0.00521 0.02864 0.01015 AFIX 23 H20C 2 0.962802 -0.180979 0.464699 11.00000 -1.20000 H20D 2 1.036559 -0.158963 0.489756 11.00000 -1.20000 AFIX 0 C202 1 1.006404 -0.088724 0.435219 11.00000 0.14747 0.10982 = 0.12146 0.00780 0.04554 0.01350 AFIX 23 H20E 2 1.024957 -0.108896 0.410863 11.00000 -1.20000 H20F 2 1.054117 -0.063459 0.440707 11.00000 -1.20000 AFIX 0 C203 1 0.927188 -0.042739 0.426025 11.00000 0.10760 0.10989 = 0.09770 0.01903 -0.02485 -0.04226 AFIX 23 H20G 2 0.940253 0.005443 0.414385 11.00000 -1.20000 H20H 2 0.890858 -0.056703 0.406394 11.00000 -1.20000 AFIX 0 C204 1 0.888954 -0.053718 0.467347 11.00000 0.14963 0.12726 = 0.11443 0.05204 0.04932 0.03555 AFIX 23 H20I 2 0.896086 -0.013111 0.478140 11.00000 -1.20000 H20J 2 0.825866 -0.056021 0.465534 11.00000 -1.20000 AFIX 0 O16 3 0.918632 -0.110215 0.496853 11.00000 0.07806 0.06249 = 0.08852 -0.00328 0.01651 -0.01569 HKLF 4 REM ijsf21006a_a.res in P-1 REM wR2 = 0.1890, GooF = S = 1.046, Restrained GooF = 1.047 for all data REM R1 = 0.0645 for 28842 Fo > 4sig(Fo) and 0.0750 for all 34970 data REM 2019 parameters refined using 60 restraints END WGHT 0.0827 95.6133 REM Highest difference peak 3.910, deepest hole -1.577, 1-sigma level 0.172 Q1 1 0.6994 -0.1920 0.6205 11.00000 0.05 3.91 Q2 1 0.8200 -0.2966 0.6216 11.00000 0.05 2.70 Q3 1 0.6911 -0.2626 0.5569 11.00000 0.05 2.45 Q4 1 0.8343 -0.4995 0.6196 11.00000 0.05 2.37 Q5 1 0.3584 0.0027 0.8399 11.00000 0.05 2.31 Q6 1 0.2399 -0.2389 0.9809 11.00000 0.05 2.15 Q7 1 0.6547 -0.4394 0.5808 11.00000 0.05 2.10 Q8 1 0.2537 -0.0614 0.9579 11.00000 0.05 2.09 Q9 1 0.1779 -0.0580 0.8606 11.00000 0.05 2.06 Q10 1 0.6634 -0.5454 0.6435 11.00000 0.05 1.95 Q11 1 0.3554 -0.0593 0.9186 11.00000 0.05 1.86 Q12 1 0.7537 -0.4382 0.5420 11.00000 0.05 1.81 Q13 1 0.8595 -0.3235 0.5990 11.00000 0.05 1.75 Q14 1 0.1973 -0.2004 0.8744 11.00000 0.05 1.58 Q15 1 0.2183 -0.0238 0.8535 11.00000 0.05 1.55 ; 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0.0847 0.3250 17 1 6 -0.2219 1.2694 17 1 7 3.2120 -1.2058 17 1 8 1.4055 -0.5769 17 1 9 -1.9956 1.2511 17 1 10 1.5519 1.2945 17 1 11 0.8895 0.5130 17 1 12 0.9455 -1.1795 17 1 13 2.9292 -1.5659 17 1 14 -2.1039 -0.7834 17 1 15 -3.3613 0.0788 17 1 16 0.4534 1.0233 17 1 17 -0.5888 -0.4941 17 2 0 -5.3512 0.0486 17 2 1 0.0026 -0.6389 17 2 2 3.3686 0.2634 17 2 3 -3.7914 1.4136 17 2 4 -2.2439 1.4564 17 2 5 2.1360 0.5750 17 2 6 3.5692 -0.6411 17 2 7 1.4490 0.1912 17 2 8 -2.3189 1.6199 17 2 9 -2.2125 1.8316 17 2 10 0.3547 0.3150 17 2 11 0.6640 -2.0553 17 2 12 -1.2560 -1.7746 17 2 13 0.3139 0.2861 17 2 14 -0.7372 1.0987 17 2 15 -0.9143 0.6018 17 2 16 4.5819 -0.0027 17 2 17 2.0800 -0.6545 17 3 0 1.0212 -0.1292 17 3 1 2.2846 -4.3006 17 3 2 0.0117 0.6728 17 3 3 -2.4557 0.1309 17 3 4 0.6233 -0.7391 17 3 5 4.2026 -0.1958 17 3 6 2.6583 0.0986 17 3 7 -4.1798 0.0846 17 3 8 -3.5348 -0.3318 17 3 9 1.1415 -2.0600 17 3 10 0.6813 -2.3930 17 3 11 1.8430 0.3435 17 3 12 0.1603 1.0086 17 3 13 -0.8054 1.1906 17 3 14 0.0177 0.6200 17 3 15 -2.2322 -0.8867 17 3 16 -0.6282 -1.3889 17 3 17 -0.7000 0.0444 17 4 0 0.1752 -7.8189 17 4 1 -0.9701 -0.2359 17 4 2 -2.6609 2.8730 17 4 3 -0.5982 -0.1632 17 4 4 -1.5618 -0.0007 17 4 5 -0.1842 0.0222 17 4 6 -0.3051 0.7816 17 4 7 -2.9378 -0.1363 17 4 8 2.4976 0.1661 17 4 9 3.7449 0.2948 17 4 10 -0.3869 -0.1332 17 4 11 0.5247 1.8281 17 4 12 -1.7883 0.8259 17 4 13 -1.6664 0.0440 17 4 14 1.5004 -0.0122 17 4 15 1.8863 -1.2709 17 4 16 1.8065 -0.9668 17 4 17 -1.2315 1.0349 17 4 18 -1.1848 0.2572 17 5 0 5.5304 0.3269 17 5 1 -1.7552 2.7874 17 5 2 -2.3933 -1.4332 17 5 3 0.9814 -0.3514 17 5 4 3.1109 0.9409 17 5 5 2.7424 1.3359 17 5 6 0.1389 -0.5031 17 5 7 0.8627 -1.3883 17 5 8 -0.5099 0.0788 17 5 9 -1.8438 -1.0713 17 5 10 -2.2996 0.7956 17 5 11 -2.8439 1.3966 17 5 12 1.2692 -1.2983 17 5 13 2.9186 -0.3141 17 5 14 0.8905 -1.8855 17 5 15 0.0061 -1.7481 17 5 16 -2.3175 2.3113 17 5 17 -0.5388 2.0663 17 5 18 0.9997 0.7186 17 6 0 -3.0318 3.8792 17 6 1 -8.6197 0.7061 17 6 2 1.5219 -2.1162 17 6 3 4.2855 0.5404 17 6 4 0.2826 2.4510 17 6 5 -3.2170 -0.2938 17 6 6 -2.4288 -2.1873 17 6 7 0.5447 1.1344 17 6 8 0.4460 0.6433 17 6 9 2.5466 0.5414 17 6 10 3.0835 0.5923 17 6 11 -0.7842 -2.2356 17 6 12 0.0922 0.9536 17 6 13 -0.6567 1.1925 17 6 14 -3.5850 -1.5040 17 6 15 -1.0187 1.8154 17 6 16 0.6567 1.6964 17 6 17 1.8294 -1.9379 17 7 0 0.1678 2.1937 17 7 1 -1.0763 -3.9946 17 7 2 -0.0369 0.2062 17 7 3 0.1676 1.8342 17 7 4 -0.9424 -0.5240 17 7 5 -0.1836 -0.6238 17 7 6 -0.1861 0.5107 17 7 7 0.4086 0.6174 17 7 8 0.6848 -1.5099 17 7 9 -3.7102 -1.0094 17 7 10 -2.1243 -0.5634 17 7 11 0.9367 -0.7122 17 7 12 2.1228 1.9193 17 7 13 2.0705 -0.3301 17 7 14 0.3667 -1.1449 17 7 15 0.7305 0.2013 17 7 16 -0.0192 -0.6293 17 7 17 -0.4898 1.6478 17 8 0 -3.7088 -4.5166 17 8 1 2.5911 -1.5334 17 8 2 -0.4199 0.3685 17 8 3 -0.6941 -0.1784 17 8 4 -0.1838 0.6228 17 8 5 0.5380 -0.0317 17 8 6 1.3343 0.0601 17 8 7 4.2716 -0.7190 17 8 8 3.8220 -0.5783 17 8 9 -0.3158 1.2436 17 8 10 -1.1664 0.1144 17 8 11 -3.7688 0.5884 17 8 12 -1.6058 1.8631 17 8 13 0.5600 -1.0155 17 8 14 -0.5525 -0.0784 17 8 15 -0.1847 -0.0643 17 8 16 0.1928 -0.5204 17 9 0 3.0028 -2.0758 17 9 1 1.9692 3.8697 17 9 2 -6.4546 -0.1581 17 9 3 1.0181 1.8991 17 9 4 7.5428 0.5667 17 9 5 -0.8297 -0.2698 17 9 6 -3.1601 0.4758 17 9 7 -2.9810 -1.6798 17 9 8 -4.8250 1.2031 17 9 9 -0.8990 0.9832 17 9 10 0.7313 -1.0860 17 9 11 2.4169 0.8411 17 9 12 3.9325 -0.4817 17 9 13 0.5205 -1.3459 17 9 14 0.5260 0.0556 17 9 15 -0.9213 -0.0717 17 10 0 -0.6842 3.8921 17 10 1 1.9670 1.9338 17 10 2 -0.4454 -0.9389 17 10 3 -0.7607 0.6417 17 10 4 -0.8149 0.3680 17 10 5 -0.8888 0.1059 17 10 6 -0.4430 -1.1292 17 10 7 1.6289 -0.7747 17 10 8 2.9319 0.1423 17 10 9 -0.8373 -1.0641 17 10 10 0.5949 -0.3420 17 10 11 3.3077 0.3051 17 10 12 -2.1181 -1.2305 17 10 13 -3.2684 0.2583 17 10 14 -0.4988 1.2794 17 11 1 -1.1144 -0.3091 17 11 2 3.3755 -0.7952 17 11 3 -1.3827 -2.4806 17 11 4 -0.5640 -1.2566 17 11 5 1.2775 0.0693 17 11 6 -1.5861 -0.0236 17 11 7 1.8867 0.6503 17 11 8 2.1679 0.3860 17 11 9 -2.1306 0.7704 17 11 10 -1.9166 0.7323 17 11 11 -0.3981 -0.3694 18 -3 0 0.7164 -2.1632 18 -3 1 1.7069 0.4798 18 -3 2 -0.1276 -1.0833 18 -3 3 0.5379 -0.4714 18 -2 0 -1.6538 1.6760 18 -2 1 0.1767 -0.3308 18 -2 2 -0.7520 -0.5108 18 -2 3 -0.6546 1.7917 18 -2 4 0.3821 1.0768 18 -2 5 -2.2875 0.2096 18 -2 6 -1.1031 2.2884 18 -1 0 -1.9414 0.1507 18 -1 1 -0.4224 -1.3108 18 -1 2 2.8599 0.1470 18 -1 3 1.1515 0.9636 18 -1 4 -0.7426 0.1603 18 -1 5 -1.1478 -0.9913 18 -1 6 3.3342 -0.8515 18 -1 7 4.0783 -2.5017 18 -1 8 -2.9224 -1.5454 18 0 0 -2.4957 0.5012 18 0 1 3.1194 -2.4442 18 0 2 1.1741 0.7572 18 0 3 -1.2786 0.0633 18 0 4 0.3288 -1.8118 18 0 5 -1.2562 0.4395 18 0 6 0.5587 0.0735 18 0 7 -0.0275 -0.0464 18 0 8 -1.1078 1.2958 18 0 9 0.6622 1.5105 18 1 0 2.3232 -1.9327 18 1 1 3.9740 -0.9783 18 1 2 -2.6210 0.1944 18 1 3 -3.7556 0.3468 18 1 4 -2.1466 1.2512 18 1 5 4.5044 0.5360 18 1 6 0.0446 0.5097 18 1 7 -3.4355 1.7603 18 1 8 0.9718 0.0439 18 1 9 -1.6495 -0.0254 18 1 10 0.0792 -1.3896 18 2 0 5.0979 1.9918 18 2 1 -1.7306 2.9850 18 2 2 -1.5572 1.7323 18 2 3 0.9613 -0.1067 18 2 4 3.2582 -0.2104 18 2 5 3.7575 0.0680 18 2 6 -3.1030 -0.4442 18 2 7 0.0465 -0.6785 18 2 8 1.6717 -0.8278 18 2 9 -0.7568 -1.6894 18 2 10 2.5432 -0.2064 18 2 11 0.5526 0.5078 18 3 0 -0.1966 -0.1452 18 3 1 -4.1384 -0.1019 18 3 2 -2.1031 -1.7126 18 3 3 0.8575 -1.4658 18 3 4 2.0864 0.8111 18 3 5 -0.6548 -0.3304 18 3 6 -3.4910 -1.0786 18 3 7 -1.9094 0.7729 18 3 8 -0.7245 0.1365 18 3 9 0.8705 -1.1005 18 3 10 2.4446 1.3918 18 3 11 0.7544 1.7964 18 4 0 -1.9304 -1.9038 18 4 1 0.0506 0.0120 18 4 2 2.9384 1.6245 18 4 3 3.0733 0.9647 18 4 4 0.8875 0.2836 18 4 5 -2.5864 -1.2235 18 4 6 0.9012 -0.5335 18 4 7 1.2067 1.4854 18 4 8 0.9552 1.0783 18 4 9 0.9006 -0.6196 18 4 10 -4.0435 -0.3835 18 4 11 -1.9971 -0.1458 18 5 0 -2.1233 -0.7282 18 5 1 -0.1830 0.6055 18 5 2 0.1504 -0.1420 18 5 3 0.4764 1.7244 18 5 4 -0.5116 0.2466 18 5 5 -3.0006 -2.0483 18 5 6 -0.9643 0.4837 18 5 7 -0.1389 0.3276 18 5 8 2.7041 -0.2962 18 5 9 1.2773 -1.0911 18 5 10 -0.8447 -0.1942 18 5 11 1.8422 3.3748 18 6 0 -1.3327 3.0764 18 6 1 -1.4341 1.7631 18 6 2 2.8819 1.1923 18 6 3 3.5145 0.0770 18 6 4 -0.7511 -2.7114 18 6 5 -1.9443 -0.3487 18 6 6 1.1504 0.1313 18 6 7 1.6191 0.0843 18 6 8 -2.0909 1.6948 18 6 9 -2.4578 -0.7889 18 6 10 1.3011 -0.3179 18 7 0 3.5665 0.4351 18 7 1 -0.6282 -3.8663 18 7 2 -0.7754 -1.1248 18 7 3 -0.4372 -0.4267 18 7 4 -1.6130 0.4450 18 7 5 0.2195 1.2116 18 7 6 1.7358 -0.7173 18 7 7 1.2720 -0.0485 18 7 8 -0.9841 -0.5132 18 7 9 -1.6773 -0.4567 0 0 0 0.0 0.0 ; _shelx_fab_checksum 91108 _olex2_date_sample_data_collection 2021-01-19 _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 2.751 _oxdiff_exptl_absorpt_empirical_full_min 0.705 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 C1 C 0.3929(6) -0.2905(4) 0.8270(3) 0.043(2) Uani 1 1 d . . . A 1 H1A H 0.367584 -0.266402 0.799650 0.052 Uiso 1 1 calc R U . A 1 H1B H 0.435877 -0.261375 0.832762 0.052 Uiso 1 1 calc R U . A 1 C2 C 0.4411(6) -0.3558(5) 0.8209(3) 0.042(2) Uani 1 1 d . . . A 1 C3 C 0.5212(7) -0.3584(5) 0.7982(3) 0.051(2) Uani 1 1 d . . . A 1 H3 H 0.547226 -0.317264 0.785057 0.061 Uiso 1 1 calc R U . A 1 C4 C 0.5620(7) -0.4193(5) 0.7948(3) 0.050(2) Uani 1 1 d . . . A 1 H4 H 0.617169 -0.420482 0.779898 0.060 Uiso 1 1 calc R U . A 1 C5 C 0.5240(7) -0.4803(5) 0.8129(3) 0.051(3) Uani 1 1 d . . . A 1 H5 H 0.553347 -0.522736 0.810642 0.061 Uiso 1 1 calc R U . A 1 C6 C 0.4426(6) -0.4786(5) 0.8343(3) 0.043(2) Uani 1 1 d . . . A 1 H6 H 0.415635 -0.519735 0.846365 0.051 Uiso 1 1 calc R U . A 1 C7 C 0.4017(6) -0.4161(5) 0.8377(3) 0.039(2) Uani 1 1 d . . . A 1 C8 C 0.2176(6) -0.4036(4) 0.8245(3) 0.0371(19) Uani 1 1 d . . . A 1 C9 C 0.2484(7) -0.4085(5) 0.7835(3) 0.046(2) Uani 1 1 d . . . A 1 H9 H 0.309034 -0.415455 0.777246 0.055 Uiso 1 1 calc R U . A 1 C10 C 0.1902(7) -0.4032(5) 0.7517(3) 0.053(3) Uani 1 1 d . . . A 1 H10 H 0.211293 -0.405308 0.723822 0.064 Uiso 1 1 calc R U . A 1 C11 C 0.1030(7) -0.3950(5) 0.7609(3) 0.053(3) Uani 1 1 d . . . A 1 H11 H 0.063555 -0.392541 0.739490 0.063 Uiso 1 1 calc R U . A 1 C12 C 0.0716(7) -0.3903(5) 0.8012(3) 0.051(3) Uani 1 1 d . . . A 1 H12 H 0.010772 -0.384403 0.807100 0.062 Uiso 1 1 calc R U . A 1 C13 C 0.1283(6) -0.3941(4) 0.8332(3) 0.041(2) Uani 1 1 d . . . A 1 C14 C 0.0904(6) -0.3870(6) 0.8766(3) 0.053(3) Uani 1 1 d . . . A 1 H14A H 0.027778 -0.374646 0.875203 0.079 Uiso 1 1 calc R U . A 1 H14B H 0.118238 -0.351322 0.884981 0.079 Uiso 1 1 calc R U . A 1 H14C H 0.100838 -0.430604 0.897634 0.079 Uiso 1 1 calc R U . A 1 C15 C 0.2861(5) -0.4761(4) 0.9059(3) 0.0300(17) Uani 1 1 d . . . A 1 C16 C 0.2334(6) -0.5263(4) 0.9027(3) 0.040(2) Uani 1 1 d . . . A 1 H16 H 0.199913 -0.519253 0.878472 0.048 Uiso 1 1 calc R U . A 1 C17 C 0.2290(7) -0.5866(5) 0.9345(4) 0.053(3) Uani 1 1 d . . . A 1 H17 H 0.193292 -0.620705 0.931832 0.064 Uiso 1 1 calc R U . A 1 C18 C 0.2766(7) -0.5963(5) 0.9695(4) 0.056(3) Uani 1 1 d . . . A 1 H18 H 0.272602 -0.636690 0.991729 0.067 Uiso 1 1 calc R U . A 1 C19 C 0.3306(7) -0.5474(5) 0.9728(3) 0.050(2) Uani 1 1 d . . . A 1 H19 H 0.364089 -0.555225 0.997153 0.060 Uiso 1 1 calc R U . A 1 C20 C 0.3370(6) -0.4867(5) 0.9412(3) 0.040(2) Uani 1 1 d . . . A 1 C21 C 0.3988(7) -0.4376(5) 0.9464(3) 0.050(2) Uani 1 1 d . . . A 1 H21A H 0.423873 -0.453780 0.974266 0.075 Uiso 1 1 calc R U . A 1 H21B H 0.367622 -0.392474 0.944397 0.075 Uiso 1 1 calc R U . A 1 H21C H 0.445267 -0.434146 0.923950 0.075 Uiso 1 1 calc R U . A 1 C22 C 0.3301(6) -0.1189(4) 0.7932(3) 0.0354(19) Uani 1 1 d . . . A 1 H22A H 0.278818 -0.141225 0.789589 0.053 Uiso 1 1 calc R U . A 1 H22B H 0.381552 -0.139310 0.780102 0.053 Uiso 1 1 calc R U . A 1 H22C H 0.322033 -0.069947 0.779449 0.053 Uiso 1 1 calc R U . A 1 C23 C 0.4628(5) -0.1474(4) 0.8620(3) 0.0352(19) Uani 1 1 d . . . A 1 H23A H 0.497035 -0.142617 0.834899 0.053 Uiso 1 1 calc R U . A 1 H23B H 0.473741 -0.193979 0.879570 0.053 Uiso 1 1 calc R U . A 1 H23C H 0.479505 -0.114591 0.876912 0.053 Uiso 1 1 calc R U . A 1 C24 C 0.0213(6) -0.2079(5) 0.8998(4) 0.047(2) Uani 1 1 d . . . A 1 H24A H 0.008556 -0.248445 0.890279 0.056 Uiso 1 1 calc R U . A 1 H24B H 0.013996 -0.219685 0.931283 0.056 Uiso 1 1 calc R U . A 1 C25 C -0.0465(6) -0.1509(5) 0.8830(3) 0.039(2) Uani 1 1 d . . . A 1 C26 C -0.1346(6) -0.1561(6) 0.8948(4) 0.055(3) Uani 1 1 d . . . A 1 H26 H -0.153422 -0.195416 0.914954 0.066 Uiso 1 1 calc R U . A 1 C27 C -0.1950(7) -0.1024(7) 0.8766(4) 0.061(3) Uani 1 1 d . . . A 1 H27 H -0.255185 -0.106449 0.883742 0.073 Uiso 1 1 calc R U . A 1 C28 C -0.1690(6) -0.0445(6) 0.8486(4) 0.053(3) Uani 1 1 d . . . A 1 H28 H -0.210767 -0.008401 0.837164 0.063 Uiso 1 1 calc R U . A 1 C29 C -0.0828(6) -0.0386(5) 0.8372(3) 0.045(2) Uani 1 1 d . . . A 1 H29 H -0.064751 0.001340 0.817465 0.054 Uiso 1 1 calc R U . A 1 C30 C -0.0212(6) -0.0913(4) 0.8547(3) 0.038(2) Uani 1 1 d . . . A 1 C31 C 0.1114(6) -0.0687(5) 0.7874(3) 0.041(2) Uani 1 1 d . . . A 1 C32 C 0.1476(7) -0.0082(5) 0.7677(3) 0.047(2) Uani 1 1 d . . . A 1 H32 H 0.162488 0.020677 0.784662 0.056 Uiso 1 1 calc R U . A 1 C33 C 0.1630(8) 0.0117(7) 0.7233(4) 0.070(3) Uani 1 1 d . . . A 1 H33 H 0.189252 0.052851 0.710466 0.084 Uiso 1 1 calc R U . A 1 C34 C 0.1401(11) -0.0281(9) 0.6991(4) 0.091(5) Uani 1 1 d . . . A 1 H34 H 0.148876 -0.014584 0.669058 0.109 Uiso 1 1 calc R U . A 1 C35 C 0.1041(9) -0.0885(9) 0.7180(4) 0.081(4) Uani 1 1 d . . . A 1 H35 H 0.088944 -0.116125 0.700400 0.098 Uiso 1 1 calc R U . A 1 C36 C 0.0884(7) -0.1115(6) 0.7629(3) 0.055(3) Uani 1 1 d . . . A 1 C37 C 0.0503(9) -0.1788(7) 0.7820(4) 0.079(4) Uani 1 1 d . . . A 1 H37A H -0.005291 -0.170699 0.797174 0.118 Uiso 1 1 calc R U . A 1 H37B H 0.090419 -0.208430 0.801835 0.118 Uiso 1 1 calc R U . A 1 H37C H 0.040909 -0.200862 0.759249 0.118 Uiso 1 1 calc R U . A 1 C38 C 0.2595(6) -0.2787(4) 1.0111(3) 0.0339(19) Uani 1 1 d . . . A 1 C39 C 0.3112(7) -0.3374(5) 1.0294(3) 0.045(2) Uani 1 1 d . . . A 1 H39 H 0.360315 -0.352095 1.013634 0.054 Uiso 1 1 calc R U . A 1 C40 C 0.2915(8) -0.3747(5) 1.0706(3) 0.052(3) Uani 1 1 d . . . A 1 H40 H 0.327195 -0.414883 1.082281 0.062 Uiso 1 1 calc R U . A 1 C41 C 0.2231(8) -0.3555(5) 1.0946(3) 0.053(3) Uani 1 1 d . . . A 1 H41 H 0.210757 -0.381272 1.122789 0.063 Uiso 1 1 calc R U . A 1 C42 C 0.1703(7) -0.2955(5) 1.0763(3) 0.048(2) Uani 1 1 d . . . A 1 H42 H 0.121556 -0.281525 1.092542 0.058 Uiso 1 1 calc R U . A 1 C43 C 0.1876(6) -0.2570(5) 1.0356(3) 0.041(2) Uani 1 1 d . . . A 1 C44 C 0.1305(6) -0.1933(5) 1.0178(3) 0.047(2) Uani 1 1 d . . . A 1 H44A H 0.165819 -0.154095 1.009433 0.071 Uiso 1 1 calc R U . A 1 H44B H 0.085779 -0.185730 1.039491 0.071 Uiso 1 1 calc R U . A 1 H44C H 0.102716 -0.198732 0.992853 0.071 Uiso 1 1 calc R U . A 1 C45 C 0.2812(6) -0.0271(4) 0.9890(2) 0.0296(17) Uani 1 1 d . . . A 1 H45A H 0.313220 0.013770 0.986633 0.035 Uiso 1 1 calc R U . A 1 H45B H 0.218627 -0.012843 0.992360 0.035 Uiso 1 1 calc R U . A 1 C46 C 0.3063(5) -0.0785(4) 1.0290(3) 0.0282(17) Uani 1 1 d . . . A 1 C47 C 0.2986(5) -0.0627(4) 1.0685(3) 0.0318(18) Uani 1 1 d . . . A 1 H47 H 0.275141 -0.018481 1.070691 0.038 Uiso 1 1 calc R U . A 1 C48 C 0.3250(6) -0.1110(5) 1.1049(3) 0.039(2) Uani 1 1 d . . . A 1 H48 H 0.321805 -0.099031 1.131444 0.047 Uiso 1 1 calc R U . A 1 C49 C 0.3558(6) -0.1763(4) 1.1023(3) 0.038(2) Uani 1 1 d . . . A 1 H49 H 0.371288 -0.209841 1.127346 0.046 Uiso 1 1 calc R U . A 1 C50 C 0.3640(5) -0.1927(4) 1.0631(3) 0.0313(18) Uani 1 1 d . . . A 1 H50 H 0.386423 -0.237220 1.061148 0.038 Uiso 1 1 calc R U . A 1 C51 C 0.3393(5) -0.1440(4) 1.0269(2) 0.0270(16) Uani 1 1 d . . . A 1 C52 C 0.4690(5) -0.1777(4) 0.9678(2) 0.0270(16) Uani 1 1 d . . . A 1 C53 C 0.4958(6) -0.2456(4) 0.9673(3) 0.038(2) Uani 1 1 d . . . A 1 H53 H 0.453139 -0.276972 0.969171 0.046 Uiso 1 1 calc R U . A 1 C54 C 0.5835(6) -0.2684(5) 0.9641(3) 0.047(2) Uani 1 1 d . . . A 1 H54 H 0.600345 -0.314920 0.964602 0.056 Uiso 1 1 calc R U . A 1 C55 C 0.6453(6) -0.2221(5) 0.9602(3) 0.048(2) Uani 1 1 d . . . A 1 H55 H 0.705393 -0.236217 0.957664 0.058 Uiso 1 1 calc R U . A 1 C56 C 0.6185(6) -0.1548(5) 0.9600(3) 0.040(2) Uani 1 1 d . . . A 1 H56 H 0.661302 -0.123170 0.956929 0.048 Uiso 1 1 calc R U . A 1 C57 C 0.5321(5) -0.1317(4) 0.9640(2) 0.0299(17) Uani 1 1 d . . . A 1 C58 C 0.5092(6) -0.0569(4) 0.9624(3) 0.040(2) Uani 1 1 d . . . A 1 H58A H 0.474410 -0.036036 0.937846 0.060 Uiso 1 1 calc R U . A 1 H58B H 0.562583 -0.033575 0.959862 0.060 Uiso 1 1 calc R U . A 1 H58C H 0.475704 -0.052506 0.988590 0.060 Uiso 1 1 calc R U . A 1 C59 C 0.0556(6) 0.0369(4) 0.8751(3) 0.0344(19) Uani 1 1 d . . . A 1 C60 C 0.0335(6) 0.0943(4) 0.8425(3) 0.038(2) Uani 1 1 d . . . A 1 H60 H 0.070157 0.103851 0.817297 0.046 Uiso 1 1 calc R U . A 1 C61 C -0.0418(6) 0.1384(5) 0.8458(4) 0.049(2) Uani 1 1 d . . . A 1 H61 H -0.055541 0.177038 0.823184 0.059 Uiso 1 1 calc R U . A 1 C62 C -0.0954(6) 0.1245(5) 0.8826(4) 0.052(3) Uani 1 1 d . . . A 1 H62 H -0.146450 0.153306 0.885549 0.062 Uiso 1 1 calc R U . A 1 C63 C -0.0725(6) 0.0666(5) 0.9156(3) 0.044(2) Uani 1 1 d . . . A 1 H63 H -0.108541 0.057150 0.941052 0.053 Uiso 1 1 calc R U . A 1 C64 C 0.0003(6) 0.0236(4) 0.9120(3) 0.0363(19) Uani 1 1 d . . . A 1 C65 C 0.0212(6) -0.0370(5) 0.9485(3) 0.039(2) Uani 1 1 d . . . A 1 H65A H 0.026693 -0.078966 0.938451 0.059 Uiso 1 1 calc R U . A 1 H65B H -0.025583 -0.039619 0.970826 0.059 Uiso 1 1 calc R U . A 1 H65C H 0.075970 -0.031619 0.960106 0.059 Uiso 1 1 calc R U . A 1 C66 C 0.4367(6) 0.0242(4) 0.8018(3) 0.044(2) Uani 1 1 d . . . A 1 H66A H 0.460666 -0.024077 0.809965 0.053 Uiso 1 1 calc R U . A 1 H66B H 0.408141 0.030918 0.774668 0.053 Uiso 1 1 calc R U . A 1 C67 C 0.5110(6) 0.0691(5) 0.7942(3) 0.038(2) Uani 1 1 d . . . A 1 C68 C 0.5947(7) 0.0499(5) 0.7803(3) 0.048(2) Uani 1 1 d . . . A 1 H68 H 0.607744 0.006692 0.773820 0.057 Uiso 1 1 calc R U . A 1 C69 C 0.6606(6) 0.0959(6) 0.7758(3) 0.050(2) Uani 1 1 d . . . A 1 H69 H 0.718548 0.082367 0.767624 0.060 Uiso 1 1 calc R U . A 1 C70 C 0.6411(6) 0.1591(5) 0.7831(3) 0.042(2) Uani 1 1 d . . . A 1 H70 H 0.685518 0.189645 0.779356 0.051 Uiso 1 1 calc R U . A 1 C71 C 0.5579(6) 0.1796(5) 0.7959(3) 0.037(2) Uani 1 1 d . . . A 1 H71 H 0.543965 0.224191 0.800187 0.044 Uiso 1 1 calc R U . A 1 C72 C 0.4948(6) 0.1326(4) 0.8024(3) 0.0346(19) Uani 1 1 d . . . A 1 C73 C 0.3898(5) 0.2084(4) 0.8541(3) 0.0324(18) Uani 1 1 d . . . A 1 C74 C 0.3746(7) 0.2778(5) 0.8330(3) 0.045(2) Uani 1 1 d . . . A 1 H74 H 0.358536 0.289818 0.804284 0.054 Uiso 1 1 calc R U . A 1 C75 C 0.3828(7) 0.3281(5) 0.8535(3) 0.054(3) Uani 1 1 d . . . A 1 H75 H 0.372968 0.374778 0.838969 0.065 Uiso 1 1 calc R U . A 1 C76 C 0.4054(7) 0.3108(5) 0.8953(3) 0.050(2) Uani 1 1 d . . . A 1 H76 H 0.411161 0.345475 0.909654 0.059 Uiso 1 1 calc R U . A 1 C77 C 0.4199(6) 0.2414(4) 0.9164(3) 0.038(2) Uani 1 1 d . . . A 1 H77 H 0.434492 0.229465 0.945360 0.046 Uiso 1 1 calc R U . A 1 C78 C 0.4131(5) 0.1902(4) 0.8958(3) 0.0318(18) Uani 1 1 d . . . A 1 C79 C 0.4345(6) 0.1175(4) 0.9188(3) 0.037(2) Uani 1 1 d . . . A 1 H79A H 0.452415 0.115794 0.947343 0.055 Uiso 1 1 calc R U . A 1 H79B H 0.482021 0.097248 0.903034 0.055 Uiso 1 1 calc R U . A 1 H79C H 0.383248 0.091852 0.921070 0.055 Uiso 1 1 calc R U . A 1 C80 C 0.3189(6) 0.1866(4) 0.7781(3) 0.038(2) Uani 1 1 d . . . A 1 C81 C 0.3531(8) 0.1856(5) 0.7372(3) 0.049(2) Uani 1 1 d . . . A 1 H81 H 0.411897 0.169303 0.732920 0.058 Uiso 1 1 calc R U . A 1 C82 C 0.2999(9) 0.2088(5) 0.7021(3) 0.061(3) Uani 1 1 d . . . A 1 H82 H 0.322634 0.207832 0.674290 0.073 Uiso 1 1 calc R U . A 1 C83 C 0.2150(9) 0.2330(5) 0.7085(4) 0.062(3) Uani 1 1 d . . . A 1 H83 H 0.179192 0.248926 0.684996 0.074 Uiso 1 1 calc R U . A 1 C84 C 0.1824(8) 0.2340(5) 0.7481(4) 0.058(3) Uani 1 1 d . . . A 1 H84 H 0.123837 0.251505 0.751505 0.069 Uiso 1 1 calc R U . A 1 C85 C 0.2312(6) 0.2104(4) 0.7847(3) 0.043(2) Uani 1 1 d . . . A 1 C86 C 0.1884(6) 0.2097(5) 0.8268(3) 0.047(2) Uani 1 1 d . . . A 1 H86A H 0.205552 0.248099 0.836808 0.070 Uiso 1 1 calc R U . A 1 H86B H 0.205927 0.166626 0.847008 0.070 Uiso 1 1 calc R U . A 1 H86C H 0.125235 0.213881 0.824764 0.070 Uiso 1 1 calc R U . A 1 O1 O 0.2007(3) -0.2874(3) 0.92317(17) 0.0297(12) Uani 1 1 d . . . A 1 H1 H 0.165398 -0.324997 0.939688 0.045 Uiso 1 1 calc R U . A 1 O2 O 0.2919(3) -0.1940(3) 0.87921(17) 0.0271(11) Uani 1 1 d . . . A 1 O3 O 0.3056(3) -0.0610(3) 0.86626(16) 0.0256(11) Uani 1 1 d . . . A 1 O4 O 0.2462(3) 0.0403(3) 0.89586(16) 0.0280(11) Uani 1 1 d . . . A 1 H4A H 0.224533 0.080937 0.907083 0.042 Uiso 1 1 calc R U . A 1 P1 P 0.29691(14) -0.40031(10) 0.86278(7) 0.0315(4) Uani 1 1 d . . . A 1 P2 P 0.34498(14) -0.13049(10) 0.85147(7) 0.0312(4) Uani 1 1 d . . . A 1 P3 P 0.09646(14) -0.09036(10) 0.84618(7) 0.0315(4) Uani 1 1 d . . . A 1 P4 P 0.35136(13) -0.15499(9) 0.97243(6) 0.0260(4) Uani 1 1 d . . . A 1 P5 P 0.38406(14) 0.14535(10) 0.82284(6) 0.0308(4) Uani 1 1 d . . . A 1 Pd1 Pd 0.29629(4) -0.29716(3) 0.87341(2) 0.02962(14) Uani 1 1 d . . . A 1 Pd2 Pd 0.14768(4) -0.19173(3) 0.88371(2) 0.02951(14) Uani 1 1 d . . . A 1 Pd3 Pd 0.27942(4) -0.22986(3) 0.95095(2) 0.02577(13) Uani 1 1 d . . . A 1 Pd4 Pd 0.16674(4) -0.01790(3) 0.87014(2) 0.02656(13) Uani 1 1 d . . . A 1 Pd5 Pd 0.30101(4) -0.05443(3) 0.93340(2) 0.02389(12) Uani 1 1 d . . . A 1 Pd6 Pd 0.34516(4) 0.04036(3) 0.84702(2) 0.02771(13) Uani 1 1 d . . . A 1 C87 C 0.5486(6) -0.4825(4) 0.6929(3) 0.042(2) Uani 1 1 d . . . B 1 H87A H 0.575002 -0.481468 0.719495 0.051 Uiso 1 1 calc R U . B 1 H87B H 0.524694 -0.435442 0.679837 0.051 Uiso 1 1 calc R U . B 1 C88 C 0.4751(6) -0.5278(4) 0.7041(3) 0.0361(19) Uani 1 1 d . . . B 1 C89 C 0.3909(6) -0.5058(5) 0.7164(3) 0.043(2) Uani 1 1 d . . . B 1 H89 H 0.377857 -0.459473 0.717584 0.052 Uiso 1 1 calc R U . B 1 C90 C 0.3258(6) -0.5513(5) 0.7269(3) 0.045(2) Uani 1 1 d . . . B 1 H90 H 0.268925 -0.535771 0.735388 0.054 Uiso 1 1 calc R U . B 1 C91 C 0.3438(6) -0.6186(5) 0.7251(3) 0.043(2) Uani 1 1 d . . . B 1 H91 H 0.299054 -0.649020 0.731709 0.052 Uiso 1 1 calc R U . B 1 C92 C 0.4272(6) -0.6419(5) 0.7137(3) 0.0368(19) Uani 1 1 d . . . B 1 H92 H 0.440270 -0.688540 0.713388 0.044 Uiso 1 1 calc R U . B 1 C93 C 0.4916(5) -0.5961(4) 0.7026(2) 0.0323(18) Uani 1 1 d . . . B 1 C94 C 0.6626(6) -0.6498(4) 0.7327(3) 0.037(2) Uani 1 1 d . . . B 1 C95 C 0.6215(7) -0.6475(4) 0.7718(3) 0.040(2) Uani 1 1 d . . . B 1 H95 H 0.561767 -0.632069 0.773672 0.049 Uiso 1 1 calc R U . B 1 C96 C 0.6692(8) -0.6683(5) 0.8084(3) 0.051(3) Uani 1 1 d . . . B 1 H96 H 0.641436 -0.667008 0.835348 0.061 Uiso 1 1 calc R U . B 1 C97 C 0.7550(9) -0.6904(6) 0.8058(4) 0.063(3) Uani 1 1 d . . . B 1 H97 H 0.786795 -0.704939 0.830836 0.076 Uiso 1 1 calc R U . B 1 C98 C 0.7950(8) -0.6913(5) 0.7668(4) 0.057(3) Uani 1 1 d . . . B 1 H98 H 0.854897 -0.706492 0.765211 0.069 Uiso 1 1 calc R U . B 1 C99 C 0.7512(7) -0.6709(5) 0.7299(3) 0.048(2) Uani 1 1 d . . . B 1 C100 C 0.7978(7) -0.6736(6) 0.6875(3) 0.053(3) Uani 1 1 d . . . B 1 H10A H 0.859784 -0.686435 0.691622 0.080 Uiso 1 1 calc R U . B 1 H10B H 0.790444 -0.628627 0.667613 0.080 Uiso 1 1 calc R U . B 1 H10C H 0.773348 -0.707619 0.675988 0.080 Uiso 1 1 calc R U . B 1 C101 C 0.5973(6) -0.6810(4) 0.6568(3) 0.0336(18) Uani 1 1 d . . . B 1 C102 C 0.6182(7) -0.7485(4) 0.6800(3) 0.050(3) Uani 1 1 d . . . B 1 H102 H 0.637796 -0.757251 0.707937 0.060 Uiso 1 1 calc R U . B 1 C103 C 0.6097(9) -0.8023(5) 0.6614(4) 0.063(3) Uani 1 1 d . . . B 1 H103 H 0.621499 -0.848125 0.677163 0.076 Uiso 1 1 calc R U . B 1 C104 C 0.5846(8) -0.7892(5) 0.6206(3) 0.057(3) Uani 1 1 d . . . B 1 H104 H 0.580329 -0.825966 0.607828 0.069 Uiso 1 1 calc R U . B 1 C105 C 0.5652(6) -0.7222(4) 0.5976(3) 0.043(2) Uani 1 1 d . . . B 1 H105 H 0.547520 -0.713639 0.569305 0.052 Uiso 1 1 calc R U . B 1 C106 C 0.5714(5) -0.6680(4) 0.6159(3) 0.0336(18) Uani 1 1 d . . . B 1 C107 C 0.5470(6) -0.5964(4) 0.5905(3) 0.038(2) Uani 1 1 d . . . B 1 H10D H 0.508257 -0.572102 0.608087 0.057 Uiso 1 1 calc R U . B 1 H10E H 0.517205 -0.598379 0.565313 0.057 Uiso 1 1 calc R U . B 1 H10F H 0.599548 -0.572148 0.581491 0.057 Uiso 1 1 calc R U . B 1 C108 C 0.6570(6) -0.3323(5) 0.6863(3) 0.0363(19) Uani 1 1 d . . . B 1 H10G H 0.710647 -0.311627 0.688217 0.054 Uiso 1 1 calc R U . B 1 H10H H 0.658511 -0.378439 0.704991 0.054 Uiso 1 1 calc R U . B 1 H10I H 0.607075 -0.304272 0.694982 0.054 Uiso 1 1 calc R U . B 1 C109 C 0.5301(6) -0.3235(5) 0.6178(3) 0.038(2) Uani 1 1 d . . . B 1 H10J H 0.521239 -0.282519 0.594539 0.057 Uiso 1 1 calc R U . B 1 H10K H 0.494290 -0.317484 0.643036 0.057 Uiso 1 1 calc R U . B 1 H10L H 0.513428 -0.363280 0.609237 0.057 Uiso 1 1 calc R U . B 1 C110 C 0.9363(6) -0.5153(4) 0.6275(3) 0.0336(18) Uani 1 1 d . . . B 1 C111 C 0.9564(6) -0.5652(5) 0.6644(3) 0.044(2) Uani 1 1 d . . . B 1 H111 H 0.918013 -0.569319 0.688935 0.053 Uiso 1 1 calc R U . B 1 C112 C 1.0320(7) -0.6092(5) 0.6659(4) 0.055(3) Uani 1 1 d . . . B 1 H112 H 1.044210 -0.643330 0.691085 0.065 Uiso 1 1 calc R U . B 1 C113 C 1.0882(6) -0.6029(5) 0.6309(4) 0.059(3) Uani 1 1 d . . . B 1 H113 H 1.140383 -0.631956 0.631828 0.070 Uiso 1 1 calc R U . B 1 C114 C 1.0684(6) -0.5530(5) 0.5933(4) 0.047(2) Uani 1 1 d . . . B 1 H114 H 1.107108 -0.548986 0.568835 0.056 Uiso 1 1 calc R U . B 1 C115 C 0.9942(6) -0.5103(4) 0.5916(3) 0.039(2) Uani 1 1 d . . . B 1 C116 C 0.9753(6) -0.4572(5) 0.5512(3) 0.041(2) Uani 1 1 d . . . B 1 H11A H 0.974747 -0.411459 0.556246 0.062 Uiso 1 1 calc R U . B 1 H11B H 0.918587 -0.463137 0.541781 0.062 Uiso 1 1 calc R U . B 1 H11C H 1.020397 -0.462360 0.529066 0.062 Uiso 1 1 calc R U . B 1 C117 C 0.7158(6) -0.4763(4) 0.5100(2) 0.0309(17) Uani 1 1 d . . . B 1 H11D H 0.777802 -0.493508 0.508963 0.037 Uiso 1 1 calc R U . B 1 H11E H 0.681416 -0.516620 0.515414 0.037 Uiso 1 1 calc R U . B 1 C118 C 0.6961(5) -0.4330(4) 0.4666(3) 0.0306(17) Uani 1 1 d . . . B 1 C119 C 0.7076(5) -0.4598(5) 0.4309(3) 0.0366(19) Uani 1 1 d . . . B 1 H119 H 0.728952 -0.506190 0.433577 0.044 Uiso 1 1 calc R U . B 1 C120 C 0.6875(6) -0.4180(5) 0.3911(3) 0.044(2) Uani 1 1 d . . . B 1 H120 H 0.694441 -0.436335 0.366768 0.053 Uiso 1 1 calc R U . B 1 C121 C 0.6577(6) -0.3503(5) 0.3868(3) 0.043(2) Uani 1 1 d . . . B 1 H121 H 0.644013 -0.322144 0.359688 0.051 Uiso 1 1 calc R U . B 1 C122 C 0.6478(6) -0.3235(4) 0.4228(3) 0.038(2) Uani 1 1 d . . . B 1 H122 H 0.628196 -0.276751 0.420084 0.045 Uiso 1 1 calc R U . B 1 C123 C 0.6667(5) -0.3651(4) 0.4624(2) 0.0312(18) Uani 1 1 d . . . B 1 C124 C 0.5359(5) -0.3108(4) 0.5140(3) 0.0330(18) Uani 1 1 d . . . B 1 C125 C 0.5141(6) -0.2399(5) 0.5056(3) 0.041(2) Uani 1 1 d . . . B 1 H125 H 0.559212 -0.209751 0.498910 0.049 Uiso 1 1 calc R U . B 1 C126 C 0.4289(6) -0.2131(5) 0.5067(3) 0.049(2) Uani 1 1 d . . . B 1 H126 H 0.415748 -0.165008 0.501125 0.058 Uiso 1 1 calc R U . B 1 C127 C 0.3634(6) -0.2558(5) 0.5160(3) 0.048(2) Uani 1 1 d . . . B 1 H127 H 0.304777 -0.237486 0.517419 0.058 Uiso 1 1 calc R U . B 1 C128 C 0.3824(6) -0.3264(5) 0.5233(3) 0.048(2) Uani 1 1 d . . . B 1 H128 H 0.336361 -0.355663 0.528957 0.058 Uiso 1 1 calc R U . B 1 C129 C 0.4681(6) -0.3546(4) 0.5226(3) 0.0351(19) Uani 1 1 d . . . B 1 C130 C 0.4849(6) -0.4313(4) 0.5316(3) 0.039(2) Uani 1 1 d . . . B 1 H13A H 0.522208 -0.443519 0.508447 0.059 Uiso 1 1 calc R U . B 1 H13B H 0.429601 -0.451973 0.533735 0.059 Uiso 1 1 calc R U . B 1 H13C H 0.513752 -0.448224 0.558458 0.059 Uiso 1 1 calc R U . B 1 C131 C 0.9735(6) -0.2694(5) 0.5823(3) 0.042(2) Uani 1 1 d . . . B 1 H13D H 0.983049 -0.262136 0.551089 0.051 Uiso 1 1 calc R U . B 1 H13E H 0.985778 -0.226684 0.589454 0.051 Uiso 1 1 calc R U . B 1 C132 C 1.0402(6) -0.3249(5) 0.6027(3) 0.042(2) Uani 1 1 d . . . B 1 C133 C 1.1280(6) -0.3238(6) 0.5909(3) 0.049(2) Uani 1 1 d . . . B 1 H133 H 1.147420 -0.288155 0.568151 0.059 Uiso 1 1 calc R U . B 1 C134 C 1.1872(6) -0.3733(6) 0.6117(3) 0.053(3) Uani 1 1 d . . . B 1 H134 H 1.247317 -0.371393 0.603630 0.063 Uiso 1 1 calc R U . B 1 C135 C 1.1591(6) -0.4261(6) 0.6445(3) 0.047(2) Uani 1 1 d . . . B 1 H135 H 1.200277 -0.460543 0.658724 0.056 Uiso 1 1 calc R U . B 1 C136 C 1.0720(6) -0.4292(5) 0.6568(3) 0.040(2) Uani 1 1 d . . . B 1 H136 H 1.053003 -0.465059 0.679550 0.048 Uiso 1 1 calc R U . B 1 C137 C 1.0118(5) -0.3783(5) 0.6350(3) 0.037(2) Uani 1 1 d . . . B 1 C138 C 0.8731(6) -0.3840(5) 0.7001(3) 0.041(2) Uani 1 1 d . . . B 1 C139 C 0.8383(6) -0.4433(6) 0.7245(3) 0.050(3) Uani 1 1 d . . . B 1 H139 H 0.827801 -0.478065 0.710957 0.060 Uiso 1 1 calc R U . B 1 C140 C 0.8186(7) -0.4531(8) 0.7677(3) 0.066(3) Uani 1 1 d . . . B 1 H140 H 0.796231 -0.494271 0.783945 0.079 Uiso 1 1 calc R U . B 1 C141 C 0.8323(9) -0.4018(10) 0.7866(4) 0.084(5) Uani 1 1 d . . . B 1 H141 H 0.817870 -0.407027 0.816075 0.101 Uiso 1 1 calc R U . B 1 C142 C 0.8658(8) -0.3443(9) 0.7639(4) 0.082(5) Uani 1 1 d . . . B 1 H142 H 0.874966 -0.310252 0.778216 0.098 Uiso 1 1 calc R U . B 1 C143 C 0.8887(6) -0.3314(6) 0.7188(3) 0.055(3) Uani 1 1 d . . . B 1 C144 C 0.9246(8) -0.2674(6) 0.6957(4) 0.067(3) Uani 1 1 d . . . B 1 H14D H 0.983865 -0.277264 0.684640 0.101 Uiso 1 1 calc R U . B 1 H14E H 0.925641 -0.237229 0.714932 0.101 Uiso 1 1 calc R U . B 1 H14F H 0.888352 -0.244805 0.671904 0.101 Uiso 1 1 calc R U . B 1 C145 C 0.7593(6) -0.2288(4) 0.4657(3) 0.0350(19) Uani 1 1 d . . . B 1 C146 C 0.7188(7) -0.1685(5) 0.4404(3) 0.046(2) Uani 1 1 d . . . B 1 H146 H 0.669235 -0.145819 0.451500 0.055 Uiso 1 1 calc R U . B 1 C147 C 0.7512(7) -0.1427(5) 0.3995(3) 0.049(3) Uani 1 1 d . . . B 1 H147 H 0.724953 -0.100977 0.383243 0.059 Uiso 1 1 calc R U . B 1 C148 C 0.8200(7) -0.1752(5) 0.3817(3) 0.052(3) Uani 1 1 d . . . B 1 H148 H 0.840065 -0.157638 0.353002 0.062 Uiso 1 1 calc R U . B 1 C149 C 0.8603(6) -0.2352(5) 0.4067(3) 0.047(2) Uani 1 1 d . . . B 1 H149 H 0.909178 -0.257730 0.395033 0.056 Uiso 1 1 calc R U . B 1 C150 C 0.8304(6) -0.2621(4) 0.4479(3) 0.0359(19) Uani 1 1 d . . . B 1 C151 C 0.8748(6) -0.3254(4) 0.4738(3) 0.038(2) Uani 1 1 d . . . B 1 H15A H 0.893437 -0.316470 0.499934 0.057 Uiso 1 1 calc R U . B 1 H15B H 0.925679 -0.339995 0.457439 0.057 Uiso 1 1 calc R U . B 1 H15C H 0.834706 -0.361627 0.481208 0.057 Uiso 1 1 calc R U . B 1 C152 C 0.5891(7) -0.1636(5) 0.6325(4) 0.059(3) Uani 1 1 d . . . B 1 H15D H 0.545804 -0.192159 0.626263 0.071 Uiso 1 1 calc R U . B 1 H15E H 0.607127 -0.184874 0.661737 0.071 Uiso 1 1 calc R U . B 1 C153 C 0.5440(7) -0.0954(5) 0.6326(4) 0.059(3) Uani 1 1 d . . . B 1 C154 C 0.4622(9) -0.0842(7) 0.6521(5) 0.089(5) Uani 1 1 d . . . B 1 H154 H 0.433349 -0.122375 0.668298 0.107 Uiso 1 1 calc R U . B 1 C155 C 0.4225(9) -0.0199(7) 0.6487(6) 0.096(5) Uani 1 1 d . . . B 1 H155 H 0.367179 -0.013916 0.662600 0.115 Uiso 1 1 calc R U . B 1 C156 C 0.4630(9) 0.0371(7) 0.6247(6) 0.101(6) Uani 1 1 d . . . B 1 H156 H 0.435406 0.081567 0.623063 0.121 Uiso 1 1 calc R U . B 1 C157 C 0.5433(8) 0.0295(6) 0.6033(5) 0.077(4) Uani 1 1 d . . . B 1 H157 H 0.569442 0.068057 0.585736 0.092 Uiso 1 1 calc R U . B 1 C158 C 0.5844(7) -0.0364(5) 0.6083(4) 0.062(3) Uani 1 1 d . . . B 1 C159 C 0.7054(8) 0.0005(6) 0.5392(5) 0.072(4) Uani 1 1 d . . . B 1 C160 C 0.7616(10) 0.0525(7) 0.5347(6) 0.103(5) Uani 1 1 d . U . B 1 H160 H 0.791163 0.054569 0.558832 0.123 Uiso 1 1 calc R U . B 1 C161 C 0.7762(10) 0.1009(7) 0.4970(6) 0.101(6) Uani 1 1 d . . . B 1 H161 H 0.810921 0.137728 0.495426 0.121 Uiso 1 1 calc R U . B 1 C162 C 0.7388(11) 0.0930(9) 0.4629(5) 0.100(5) Uani 1 1 d . . . B 1 H162 H 0.754880 0.121732 0.436072 0.120 Uiso 1 1 calc R U . B 1 C163 C 0.6791(11) 0.0469(7) 0.4634(5) 0.097(5) Uani 1 1 d . . . B 1 H163 H 0.649558 0.047494 0.438776 0.116 Uiso 1 1 calc R U . B 1 C164 C 0.6631(10) -0.0033(6) 0.5037(5) 0.078(4) Uani 1 1 d . . . B 1 C165 C 0.5969(11) -0.0561(7) 0.5066(4) 0.090(5) Uani 1 1 d . . . B 1 H16A H 0.625018 -0.102215 0.516723 0.136 Uiso 1 1 calc R U . B 1 H16B H 0.575075 -0.051377 0.478422 0.136 Uiso 1 1 calc R U . B 1 H16C H 0.548477 -0.048359 0.526512 0.136 Uiso 1 1 calc R U . B 1 C166 C 0.7628(9) -0.0415(8) 0.6274(6) 0.092(5) Uani 1 1 d . . . B 1 C167 C 0.7233(12) -0.0151(10) 0.6625(6) 0.115(6) Uani 1 1 d . U . B 1 H167 H 0.662926 -0.001330 0.662915 0.137 Uiso 1 1 calc R U . B 1 C168 C 0.7717(13) -0.0095(12) 0.6958(8) 0.141(8) Uani 1 1 d . U . B 1 H168 H 0.744795 0.004875 0.719680 0.169 Uiso 1 1 calc R U . B 1 C169 C 0.8627(13) -0.0259(11) 0.6925(7) 0.124(7) Uani 1 1 d . U . B 1 H169 H 0.897858 -0.019155 0.713521 0.149 Uiso 1 1 calc R U . B 1 C170 C 0.9020(11) -0.0521(10) 0.6586(6) 0.112(6) Uani 1 1 d . . . B 1 H170 H 0.962767 -0.064301 0.657259 0.134 Uiso 1 1 calc R U . B 1 C171 C 0.8492(9) -0.0598(7) 0.6263(5) 0.076(4) Uani 1 1 d . . . B 1 C172 C 0.8939(9) -0.0908(6) 0.5941(5) 0.079(4) Uani 1 1 d . . . B 1 H17A H 0.871062 -0.134897 0.595832 0.118 Uiso 1 1 calc R U . B 1 H17B H 0.956197 -0.097883 0.598816 0.118 Uiso 1 1 calc R U . B 1 H17C H 0.884665 -0.060567 0.565853 0.118 Uiso 1 1 calc R U . B 1 O5 O 0.7450(3) -0.5233(3) 0.60611(16) 0.0277(11) Uani 1 1 d . . . B 1 H5A H 0.766372 -0.567872 0.599485 0.042 Uiso 1 1 calc R U . B 1 O6 O 0.6863(3) -0.4109(3) 0.62364(17) 0.0292(12) Uani 1 1 d . . . B 1 O7 O 0.7013(3) -0.2776(3) 0.59780(18) 0.0312(12) Uani 1 1 d . . . B 1 O8 O 0.7979(4) -0.1930(3) 0.5504(2) 0.0424(15) Uani 1 1 d . . . B 1 H8 H 0.835234 -0.158561 0.531858 0.064 Uiso 1 1 calc R U . B 1 P6 P 0.60232(14) -0.61281(10) 0.68434(6) 0.0321(4) Uani 1 1 d . . . B 1 P7 P 0.64678(14) -0.33692(11) 0.63055(7) 0.0336(5) Uani 1 1 d . . . B 1 P8 P 0.89377(14) -0.37753(11) 0.64263(7) 0.0335(5) Uani 1 1 d . . . B 1 P9 P 0.65128(13) -0.34050(10) 0.51319(6) 0.0279(4) Uani 1 1 d . . . B 1 P10 P 0.69072(17) -0.06000(12) 0.58853(11) 0.0550(7) Uani 1 1 d . . . B 1 Pd7 Pd 0.64414(4) -0.51105(3) 0.65226(2) 0.02800(13) Uani 1 1 d . . . B 1 Pd8 Pd 0.82489(4) -0.45790(3) 0.62579(2) 0.02754(13) Uani 1 1 d . . . B 1 Pd9 Pd 0.69448(4) -0.43521(3) 0.56066(2) 0.02486(13) Uani 1 1 d . . . B 1 Pd10 Pd 0.84632(4) -0.28218(3) 0.59687(2) 0.03202(14) Uani 1 1 d . . . B 1 Pd11 Pd 0.72480(4) -0.26010(3) 0.52742(2) 0.02926(14) Uani 1 1 d . . . B 1 Pd12 Pd 0.69423(4) -0.16976(3) 0.59230(2) 0.03843(16) Uani 1 1 d . . . B 1 C197 C 0.8963(8) -0.6523(8) 0.5727(6) 0.088(5) Uani 1 1 d . . . . . H19A H 0.926404 -0.657749 0.599303 0.106 Uiso 1 1 calc R U . . . H19B H 0.921423 -0.615321 0.550444 0.106 Uiso 1 1 calc R U . . . C198 C 0.9052(12) -0.7186(11) 0.5587(8) 0.144(8) Uani 1 1 d . U . . . H19C H 0.950017 -0.716617 0.535112 0.173 Uiso 1 1 calc R U . . . H19D H 0.922416 -0.757391 0.582644 0.173 Uiso 1 1 calc R U . . . C199 C 0.8247(8) -0.7270(7) 0.5453(5) 0.077(4) Uani 1 1 d . . . . . H19E H 0.799863 -0.768334 0.563474 0.092 Uiso 1 1 calc R U . . . H19F H 0.829220 -0.730584 0.515365 0.092 Uiso 1 1 calc R U . . . C200 C 0.7736(10) -0.6669(9) 0.5496(7) 0.118(6) Uani 1 1 d . U . . . H20A H 0.771487 -0.633408 0.521601 0.141 Uiso 1 1 calc R U . . . H20B H 0.713477 -0.678089 0.559365 0.141 Uiso 1 1 calc R U . . . O15 O 0.8092(4) -0.6379(4) 0.5791(3) 0.0577(19) Uani 1 1 d . . . . . C173 C 1.2119(7) -0.8411(5) 0.9723(3) 0.052(2) Uani 1 1 d . . . . . H17D H 1.275374 -0.837693 0.967916 0.062 Uiso 1 1 calc R U . . . H17E H 1.199642 -0.873729 0.999834 0.062 Uiso 1 1 calc R U . . . C174 C 1.1656(9) -0.7724(6) 0.9715(5) 0.080(4) Uani 1 1 d . . . . . H17F H 1.206896 -0.736433 0.963484 0.096 Uiso 1 1 calc R U . . . H17G H 1.137740 -0.771671 0.999798 0.096 Uiso 1 1 calc R U . . . C175 C 1.0982(8) -0.7608(5) 0.9389(4) 0.060(3) Uani 1 1 d . . . . . H17H H 1.117157 -0.729788 0.911732 0.072 Uiso 1 1 calc R U . . . H17I H 1.041737 -0.742054 0.949350 0.072 Uiso 1 1 calc R U . . . C176 C 1.0932(6) -0.8333(5) 0.9340(4) 0.050(2) Uani 1 1 d . . . . . H17J H 1.053460 -0.858778 0.956330 0.061 Uiso 1 1 calc R U . . . H17K H 1.072783 -0.832582 0.905716 0.061 Uiso 1 1 calc R U . . . O9 O 1.1794(4) -0.8627(3) 0.9383(2) 0.0510(17) Uani 1 1 d . . . . . C177 C 0.9772(8) -0.6400(7) 1.0011(4) 0.072(3) Uani 1 1 d . . . . . H17L H 0.961072 -0.679831 0.991764 0.087 Uiso 1 1 calc R U . . . H17M H 1.029004 -0.654252 1.018217 0.087 Uiso 1 1 calc R U . . . C178 C 0.9963(11) -0.5831(9) 0.9634(5) 0.104(6) Uani 1 1 d . . . . . H17N H 1.046116 -0.559502 0.968395 0.125 Uiso 1 1 calc R U . . . H17O H 1.010659 -0.600950 0.937798 0.125 Uiso 1 1 calc R U . . . C179 C 0.9199(9) -0.5374(7) 0.9580(4) 0.077(4) Uani 1 1 d . . . . . H17P H 0.890380 -0.540353 0.932621 0.092 Uiso 1 1 calc R U . . . H17Q H 0.934745 -0.489750 0.954167 0.092 Uiso 1 1 calc R U . . . C180 C 0.8620(7) -0.5581(5) 0.9972(4) 0.060(3) Uani 1 1 d . . . . . H18A H 0.849346 -0.519663 1.011062 0.072 Uiso 1 1 calc R U . . . H18B H 0.806475 -0.571514 0.989925 0.072 Uiso 1 1 calc R U . . . O10 O 0.9075(5) -0.6154(4) 1.0254(2) 0.0543(18) Uani 1 1 d . . . . . C201 C 0.9849(11) -0.1421(8) 0.4729(5) 0.100(5) Uani 1 1 d . U . . . H20C H 0.962802 -0.180979 0.464699 0.120 Uiso 1 1 calc R U . . . H20D H 1.036559 -0.158963 0.489756 0.120 Uiso 1 1 calc R U . . . C202 C 1.0064(14) -0.0887(10) 0.4352(7) 0.137(8) Uani 1 1 d . U . . . H20E H 1.024957 -0.108896 0.410863 0.165 Uiso 1 1 calc R U . . . H20F H 1.054117 -0.063459 0.440707 0.165 Uiso 1 1 calc R U . . . C203 C 0.9272(11) -0.0427(9) 0.4260(6) 0.110(6) Uani 1 1 d . U . . . H20G H 0.940253 0.005443 0.414385 0.132 Uiso 1 1 calc R U . . . H20H H 0.890858 -0.056703 0.406394 0.132 Uiso 1 1 calc R U . . . C204 C 0.8890(14) -0.0537(11) 0.4673(6) 0.151(9) Uani 1 1 d . U . . . H20I H 0.896086 -0.013111 0.478140 0.181 Uiso 1 1 calc R U . . . H20J H 0.825866 -0.056021 0.465534 0.181 Uiso 1 1 calc R U . . . O16 O 0.9186(6) -0.1102(4) 0.4969(3) 0.079(3) Uani 1 1 d . . . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.043(5) 0.034(5) 0.051(6) -0.012(4) 0.010(4) -0.005(4) C2 0.044(5) 0.046(5) 0.039(5) -0.016(4) 0.003(4) -0.004(4) C3 0.052(6) 0.052(6) 0.046(6) -0.011(5) 0.017(5) -0.009(5) C4 0.045(6) 0.059(6) 0.045(6) -0.015(5) 0.009(4) 0.000(5) C5 0.051(6) 0.051(6) 0.054(6) -0.025(5) -0.006(5) 0.014(5) C6 0.049(6) 0.038(5) 0.045(5) -0.020(4) -0.004(4) 0.000(4) C7 0.036(5) 0.046(5) 0.040(5) -0.021(4) 0.000(4) -0.008(4) C8 0.043(5) 0.030(4) 0.037(5) -0.006(4) -0.006(4) -0.004(4) C9 0.054(6) 0.042(5) 0.040(5) -0.008(4) -0.003(4) -0.002(4) C10 0.067(7) 0.051(6) 0.041(6) -0.012(5) -0.011(5) 0.002(5) C11 0.059(7) 0.055(6) 0.048(6) -0.016(5) -0.028(5) 0.006(5) C12 0.046(6) 0.059(6) 0.058(7) -0.027(5) -0.024(5) 0.001(5) C13 0.047(5) 0.034(4) 0.042(5) -0.009(4) -0.012(4) -0.002(4) C14 0.036(5) 0.077(7) 0.052(6) -0.028(6) -0.004(5) -0.004(5) C15 0.034(4) 0.026(4) 0.029(4) -0.003(3) -0.007(3) 0.000(3) C16 0.039(5) 0.035(5) 0.045(5) -0.004(4) -0.011(4) -0.001(4) C17 0.053(6) 0.042(5) 0.063(7) -0.005(5) -0.004(5) -0.015(5) C18 0.061(7) 0.044(6) 0.053(6) 0.008(5) -0.004(5) -0.007(5) C19 0.061(7) 0.051(6) 0.033(5) -0.001(4) -0.008(5) -0.001(5) C20 0.042(5) 0.039(5) 0.037(5) -0.008(4) -0.006(4) 0.002(4) C21 0.062(7) 0.045(5) 0.043(6) -0.006(4) -0.028(5) 0.004(5) C22 0.037(5) 0.039(5) 0.028(4) -0.001(4) -0.006(4) -0.007(4) C23 0.033(5) 0.039(5) 0.033(5) -0.007(4) 0.002(4) -0.009(4) C24 0.033(5) 0.035(5) 0.069(7) -0.004(5) -0.007(5) -0.003(4) C25 0.032(5) 0.039(5) 0.044(5) -0.006(4) -0.009(4) 0.001(4) C26 0.035(5) 0.066(7) 0.057(7) 0.000(5) -0.004(5) -0.006(5) C27 0.028(5) 0.088(9) 0.064(7) -0.013(6) -0.007(5) -0.003(5) C28 0.033(5) 0.068(7) 0.058(7) -0.019(6) -0.015(5) 0.012(5) C29 0.036(5) 0.048(5) 0.057(6) -0.015(5) -0.014(4) -0.007(4) C30 0.034(5) 0.036(4) 0.048(5) -0.014(4) -0.017(4) -0.002(4) C31 0.039(5) 0.047(5) 0.036(5) -0.006(4) -0.022(4) 0.015(4) C32 0.054(6) 0.052(6) 0.031(5) -0.004(4) -0.010(4) 0.007(5) C33 0.077(8) 0.077(8) 0.046(7) 0.001(6) -0.008(6) 0.012(7) C34 0.132(13) 0.107(12) 0.023(6) -0.007(7) -0.015(7) 0.026(10) C35 0.093(10) 0.117(12) 0.043(7) -0.041(8) -0.032(7) 0.028(9) C36 0.061(7) 0.062(7) 0.045(6) -0.020(5) -0.023(5) 0.010(5) C37 0.086(9) 0.099(10) 0.073(9) -0.050(8) -0.008(7) -0.032(8) C38 0.045(5) 0.028(4) 0.025(4) 0.003(3) -0.012(4) -0.007(4) C39 0.058(6) 0.039(5) 0.040(5) -0.008(4) 0.002(4) -0.014(4) C40 0.082(8) 0.030(5) 0.036(5) 0.009(4) -0.015(5) -0.009(5) C41 0.083(8) 0.043(5) 0.024(5) 0.013(4) -0.009(5) -0.018(5) C42 0.050(6) 0.056(6) 0.041(5) -0.015(5) 0.004(4) -0.017(5) C43 0.038(5) 0.050(5) 0.037(5) -0.010(4) 0.004(4) -0.020(4) C44 0.042(5) 0.051(6) 0.048(6) -0.011(5) 0.002(4) -0.001(4) C45 0.043(5) 0.018(3) 0.024(4) 0.003(3) -0.011(3) 0.001(3) C46 0.029(4) 0.023(4) 0.030(4) 0.000(3) -0.007(3) -0.005(3) C47 0.032(4) 0.036(4) 0.027(4) -0.006(3) -0.006(3) -0.004(3) C48 0.039(5) 0.047(5) 0.030(5) -0.007(4) -0.005(4) -0.009(4) C49 0.048(5) 0.039(5) 0.026(4) 0.002(4) -0.010(4) -0.011(4) C50 0.032(4) 0.032(4) 0.028(4) 0.002(3) -0.011(3) -0.010(3) C51 0.028(4) 0.033(4) 0.018(4) 0.001(3) -0.011(3) -0.007(3) C52 0.026(4) 0.033(4) 0.021(4) -0.001(3) -0.010(3) -0.002(3) C53 0.039(5) 0.036(5) 0.038(5) -0.004(4) -0.009(4) -0.005(4) C54 0.043(5) 0.033(5) 0.058(6) 0.000(4) -0.011(5) 0.004(4) C55 0.032(5) 0.054(6) 0.056(6) -0.012(5) -0.001(4) 0.000(4) C56 0.043(5) 0.039(5) 0.035(5) 0.001(4) -0.009(4) -0.010(4) C57 0.029(4) 0.040(4) 0.019(4) -0.002(3) -0.007(3) -0.006(3) C58 0.043(5) 0.035(5) 0.043(5) -0.006(4) -0.008(4) -0.013(4) C59 0.037(5) 0.033(4) 0.034(5) -0.005(4) -0.012(4) -0.005(4) C60 0.035(5) 0.034(4) 0.043(5) -0.002(4) -0.014(4) -0.001(4) C61 0.048(6) 0.034(5) 0.065(7) -0.008(5) -0.024(5) 0.009(4) C62 0.034(5) 0.040(5) 0.082(8) -0.021(5) -0.001(5) 0.004(4) C63 0.030(5) 0.042(5) 0.059(6) -0.012(4) 0.003(4) -0.004(4) C64 0.038(5) 0.028(4) 0.041(5) -0.004(4) -0.007(4) -0.001(3) C65 0.036(5) 0.048(5) 0.033(5) -0.008(4) -0.001(4) -0.002(4) C66 0.055(6) 0.031(4) 0.045(5) -0.003(4) 0.008(4) -0.016(4) C67 0.037(5) 0.043(5) 0.029(4) -0.002(4) 0.003(4) -0.009(4) C68 0.053(6) 0.043(5) 0.044(6) -0.006(4) 0.009(5) -0.009(4) C69 0.036(5) 0.069(7) 0.036(5) 0.002(5) 0.006(4) -0.010(5) C70 0.047(6) 0.044(5) 0.031(5) 0.005(4) -0.007(4) -0.013(4) C71 0.041(5) 0.041(5) 0.023(4) 0.008(3) -0.010(4) -0.015(4) C72 0.040(5) 0.035(4) 0.024(4) 0.003(3) 0.002(3) -0.008(4) C73 0.036(5) 0.030(4) 0.029(4) 0.002(3) -0.017(4) -0.007(3) C74 0.061(6) 0.036(5) 0.037(5) 0.001(4) -0.014(4) -0.014(4) C75 0.078(8) 0.034(5) 0.051(6) -0.006(4) -0.028(6) -0.007(5) C76 0.057(6) 0.034(5) 0.062(7) -0.017(5) -0.017(5) 0.003(4) C77 0.047(5) 0.040(5) 0.025(4) 0.004(4) -0.018(4) -0.005(4) C78 0.029(4) 0.033(4) 0.028(4) 0.008(3) -0.014(3) -0.003(3) C79 0.045(5) 0.033(4) 0.027(4) 0.009(3) -0.019(4) -0.009(4) C80 0.055(6) 0.027(4) 0.030(5) 0.006(3) -0.013(4) -0.016(4) C81 0.076(7) 0.040(5) 0.029(5) 0.001(4) -0.005(5) -0.027(5) C82 0.106(10) 0.045(6) 0.031(5) -0.003(4) -0.010(6) -0.022(6) C83 0.087(9) 0.050(6) 0.047(7) 0.005(5) -0.041(6) -0.007(6) C84 0.067(7) 0.041(5) 0.059(7) 0.010(5) -0.031(6) -0.011(5) C85 0.054(6) 0.023(4) 0.044(5) 0.011(4) -0.018(4) -0.009(4) C86 0.048(6) 0.035(5) 0.045(6) 0.016(4) -0.017(4) 0.001(4) O1 0.027(3) 0.030(3) 0.032(3) -0.005(2) -0.005(2) -0.003(2) O2 0.029(3) 0.024(3) 0.029(3) -0.005(2) 0.001(2) -0.005(2) O3 0.023(3) 0.029(3) 0.024(3) -0.004(2) -0.003(2) -0.003(2) O4 0.028(3) 0.028(3) 0.025(3) -0.001(2) -0.003(2) -0.003(2) P1 0.0367(11) 0.0283(10) 0.0289(11) -0.0053(8) -0.0041(9) -0.0022(8) P2 0.0326(11) 0.0302(10) 0.0300(11) -0.0037(8) -0.0056(9) -0.0045(8) P3 0.0304(11) 0.0295(10) 0.0348(11) -0.0054(9) -0.0116(9) -0.0019(8) P4 0.0288(10) 0.0234(9) 0.0247(10) -0.0010(7) -0.0076(8) -0.0048(7) P5 0.0405(12) 0.0269(10) 0.0225(10) 0.0022(8) -0.0043(8) -0.0099(8) Pd1 0.0337(3) 0.0248(3) 0.0297(3) -0.0051(2) 0.0002(2) -0.0045(2) Pd2 0.0282(3) 0.0269(3) 0.0337(3) -0.0061(2) -0.0053(2) -0.0043(2) Pd3 0.0284(3) 0.0225(3) 0.0252(3) -0.0019(2) -0.0038(2) -0.0049(2) Pd4 0.0274(3) 0.0254(3) 0.0251(3) -0.0010(2) -0.0074(2) -0.0027(2) Pd5 0.0276(3) 0.0216(3) 0.0204(3) 0.0006(2) -0.0069(2) -0.0021(2) Pd6 0.0330(3) 0.0253(3) 0.0231(3) -0.0007(2) -0.0022(2) -0.0071(2) C87 0.056(6) 0.031(4) 0.039(5) -0.009(4) 0.008(4) -0.010(4) C88 0.039(5) 0.043(5) 0.027(4) -0.008(4) 0.002(4) -0.009(4) C89 0.048(6) 0.039(5) 0.041(5) -0.010(4) 0.011(4) -0.007(4) C90 0.041(5) 0.057(6) 0.030(5) 0.001(4) 0.002(4) -0.006(4) C91 0.043(5) 0.060(6) 0.028(5) -0.004(4) -0.005(4) -0.020(4) C92 0.045(5) 0.043(5) 0.021(4) -0.002(3) -0.005(4) -0.011(4) C93 0.037(5) 0.044(5) 0.014(4) 0.001(3) -0.012(3) -0.004(4) C94 0.050(5) 0.030(4) 0.029(4) 0.003(3) -0.014(4) -0.005(4) C95 0.059(6) 0.032(4) 0.030(5) 0.000(4) -0.008(4) -0.014(4) C96 0.084(8) 0.041(5) 0.031(5) -0.004(4) -0.017(5) -0.016(5) C97 0.089(9) 0.058(7) 0.043(6) 0.004(5) -0.038(6) -0.020(6) C98 0.064(7) 0.046(6) 0.060(7) -0.002(5) -0.023(6) -0.011(5) C99 0.056(6) 0.038(5) 0.047(6) 0.005(4) -0.014(5) -0.019(4) C100 0.048(6) 0.059(6) 0.042(6) 0.012(5) -0.014(5) -0.010(5) C101 0.039(5) 0.032(4) 0.030(4) -0.005(3) -0.007(4) -0.005(3) C102 0.084(8) 0.020(4) 0.040(5) 0.011(4) -0.029(5) -0.007(4) C103 0.113(10) 0.022(4) 0.053(7) 0.002(4) -0.033(7) -0.005(5) C104 0.089(8) 0.034(5) 0.052(6) -0.011(5) -0.038(6) 0.008(5) C105 0.061(6) 0.025(4) 0.037(5) 0.008(4) -0.027(4) 0.001(4) C106 0.034(5) 0.032(4) 0.031(4) 0.001(3) -0.012(4) -0.003(3) C107 0.043(5) 0.039(5) 0.031(5) 0.001(4) -0.020(4) -0.008(4) C108 0.039(5) 0.042(5) 0.030(4) -0.013(4) 0.000(4) -0.004(4) C109 0.040(5) 0.039(5) 0.035(5) -0.008(4) -0.010(4) -0.001(4) C110 0.041(5) 0.027(4) 0.032(4) -0.003(3) -0.013(4) -0.002(3) C111 0.042(5) 0.042(5) 0.046(6) -0.001(4) -0.014(4) -0.003(4) C112 0.047(6) 0.048(6) 0.065(7) 0.002(5) -0.031(5) -0.001(5) C113 0.031(5) 0.047(6) 0.101(10) -0.023(6) -0.021(6) 0.007(4) C114 0.032(5) 0.049(5) 0.068(7) -0.028(5) -0.003(5) -0.006(4) C115 0.037(5) 0.035(4) 0.047(5) -0.012(4) -0.009(4) -0.005(4) C116 0.045(5) 0.049(5) 0.029(5) -0.008(4) -0.005(4) -0.007(4) C117 0.042(5) 0.026(4) 0.024(4) -0.002(3) -0.011(3) -0.002(3) C118 0.029(4) 0.038(4) 0.025(4) -0.006(3) -0.006(3) -0.005(3) C119 0.031(4) 0.054(5) 0.027(4) -0.010(4) -0.003(3) -0.011(4) C120 0.035(5) 0.070(7) 0.029(5) -0.012(4) -0.005(4) -0.015(4) C121 0.045(5) 0.057(6) 0.023(4) 0.003(4) -0.008(4) -0.017(4) C122 0.039(5) 0.034(4) 0.036(5) 0.005(4) -0.014(4) -0.015(4) C123 0.037(5) 0.034(4) 0.021(4) 0.004(3) -0.015(3) -0.010(3) C124 0.029(4) 0.040(5) 0.029(4) -0.003(4) -0.009(3) -0.006(3) C125 0.044(5) 0.037(5) 0.040(5) -0.004(4) -0.011(4) -0.003(4) C126 0.046(6) 0.044(5) 0.055(6) -0.008(5) -0.016(5) 0.003(4) C127 0.040(5) 0.052(6) 0.050(6) -0.006(5) -0.016(4) 0.006(4) C128 0.035(5) 0.051(6) 0.062(7) -0.015(5) -0.004(5) -0.011(4) C129 0.037(5) 0.039(5) 0.028(4) -0.004(4) -0.012(4) -0.003(4) C130 0.038(5) 0.038(5) 0.042(5) -0.003(4) -0.010(4) -0.015(4) C131 0.042(5) 0.045(5) 0.037(5) -0.003(4) -0.005(4) -0.008(4) C132 0.026(4) 0.058(6) 0.050(6) -0.029(5) -0.006(4) -0.006(4) C133 0.031(5) 0.076(7) 0.041(5) -0.014(5) -0.010(4) -0.001(5) C134 0.023(5) 0.091(8) 0.050(6) -0.029(6) -0.006(4) 0.001(5) C135 0.038(5) 0.070(7) 0.040(5) -0.026(5) -0.022(4) 0.009(5) C136 0.036(5) 0.053(5) 0.036(5) -0.015(4) -0.017(4) 0.000(4) C137 0.025(4) 0.056(5) 0.039(5) -0.027(4) -0.012(4) -0.001(4) C138 0.036(5) 0.058(6) 0.027(4) -0.010(4) -0.014(4) 0.007(4) C139 0.045(6) 0.078(7) 0.022(4) -0.004(5) -0.018(4) 0.014(5) C140 0.044(6) 0.111(10) 0.034(6) -0.008(6) -0.007(5) 0.008(6) C141 0.062(8) 0.148(15) 0.036(7) -0.020(8) -0.006(6) 0.022(9) C142 0.060(8) 0.139(14) 0.062(8) -0.062(9) -0.026(7) 0.032(8) C143 0.038(5) 0.088(8) 0.046(6) -0.036(6) -0.018(5) 0.015(5) C144 0.070(8) 0.070(8) 0.079(9) -0.050(7) -0.022(7) 0.003(6) C145 0.045(5) 0.027(4) 0.033(5) 0.001(3) -0.014(4) -0.012(4) C146 0.048(6) 0.043(5) 0.043(5) -0.001(4) -0.002(4) -0.011(4) C147 0.062(7) 0.036(5) 0.041(5) 0.013(4) -0.020(5) -0.011(4) C148 0.061(7) 0.061(6) 0.032(5) 0.001(5) -0.005(5) -0.026(5) C149 0.044(5) 0.056(6) 0.038(5) -0.004(4) -0.001(4) -0.014(4) C150 0.033(5) 0.042(5) 0.033(5) -0.005(4) -0.004(4) -0.011(4) C151 0.038(5) 0.041(5) 0.032(5) -0.005(4) -0.006(4) 0.003(4) C152 0.062(7) 0.042(6) 0.071(8) -0.015(5) 0.015(6) 0.000(5) C153 0.062(7) 0.033(5) 0.074(8) -0.008(5) 0.002(6) 0.009(5) C154 0.067(8) 0.060(8) 0.135(14) -0.031(8) 0.043(9) -0.003(6) C155 0.063(8) 0.067(9) 0.150(15) -0.028(9) 0.024(9) 0.010(7) C156 0.055(8) 0.050(7) 0.197(19) -0.039(10) 0.016(10) 0.007(6) C157 0.060(8) 0.044(6) 0.126(12) -0.023(7) -0.002(8) -0.001(5) C158 0.055(7) 0.042(6) 0.092(9) -0.025(6) -0.001(6) 0.005(5) C159 0.052(7) 0.050(7) 0.104(11) -0.004(7) 0.010(7) 0.004(5) C160 0.074(9) 0.051(7) 0.161(14) 0.015(8) -0.003(9) -0.003(6) C161 0.090(11) 0.050(8) 0.141(16) 0.016(9) -0.011(11) -0.005(7) C162 0.100(12) 0.123(14) 0.074(10) -0.010(10) 0.011(9) -0.043(11) C163 0.109(12) 0.061(8) 0.104(12) -0.009(8) 0.014(10) 0.030(8) C164 0.098(10) 0.044(6) 0.075(9) -0.001(6) 0.016(8) 0.023(7) C165 0.138(14) 0.069(8) 0.065(9) -0.021(7) -0.053(9) 0.037(9) C166 0.071(9) 0.088(10) 0.139(15) -0.063(10) -0.024(9) -0.005(8) C167 0.101(11) 0.137(13) 0.139(14) -0.095(12) -0.013(10) -0.007(10) C168 0.109(13) 0.167(16) 0.185(17) -0.108(14) -0.012(12) -0.031(12) C169 0.113(13) 0.165(16) 0.127(14) -0.084(12) -0.008(11) -0.047(11) C170 0.093(12) 0.139(16) 0.139(16) -0.092(14) -0.005(11) -0.027(11) C171 0.076(9) 0.072(8) 0.089(10) -0.035(8) -0.011(8) -0.013(7) C172 0.075(9) 0.053(7) 0.117(12) -0.032(8) -0.031(8) -0.003(6) O5 0.033(3) 0.023(3) 0.024(3) 0.000(2) -0.006(2) 0.000(2) O6 0.032(3) 0.026(3) 0.028(3) -0.003(2) -0.005(2) -0.004(2) O7 0.031(3) 0.030(3) 0.035(3) -0.011(2) -0.003(2) -0.002(2) O8 0.031(3) 0.043(3) 0.057(4) -0.016(3) -0.003(3) -0.011(3) P6 0.0408(12) 0.0312(10) 0.0219(10) -0.0001(8) -0.0040(9) -0.0064(9) P7 0.0348(11) 0.0343(11) 0.0333(11) -0.0093(9) -0.0044(9) -0.0052(9) P8 0.0300(11) 0.0417(12) 0.0325(11) -0.0144(9) -0.0063(9) -0.0027(9) P9 0.0312(11) 0.0250(9) 0.0266(10) -0.0012(8) -0.0093(8) -0.0048(8) P10 0.0443(14) 0.0311(12) 0.088(2) -0.0123(13) -0.0075(14) -0.0005(10) Pd7 0.0328(3) 0.0279(3) 0.0221(3) -0.0029(2) -0.0021(2) -0.0048(2) Pd8 0.0270(3) 0.0317(3) 0.0229(3) -0.0035(2) -0.0071(2) -0.0012(2) Pd9 0.0280(3) 0.0245(3) 0.0208(3) -0.0011(2) -0.0073(2) -0.0031(2) Pd10 0.0276(3) 0.0333(3) 0.0377(3) -0.0113(3) -0.0081(3) -0.0037(2) Pd11 0.0289(3) 0.0253(3) 0.0328(3) -0.0030(2) -0.0077(2) -0.0047(2) Pd12 0.0360(3) 0.0302(3) 0.0501(4) -0.0111(3) -0.0058(3) -0.0013(3) C197 0.057(8) 0.095(10) 0.144(14) -0.086(11) -0.006(8) -0.011(7) C198 0.104(12) 0.142(15) 0.222(19) -0.108(14) -0.027(13) -0.005(11) C199 0.065(8) 0.081(9) 0.106(11) -0.060(8) -0.025(7) 0.002(7) C200 0.077(9) 0.123(12) 0.196(16) -0.121(12) -0.050(10) 0.029(8) O15 0.041(4) 0.060(4) 0.082(5) -0.040(4) -0.006(4) 0.007(3) C173 0.060(7) 0.048(6) 0.052(6) -0.021(5) -0.005(5) -0.006(5) C174 0.103(10) 0.050(7) 0.098(10) -0.031(7) -0.053(9) 0.010(7) C175 0.063(7) 0.047(6) 0.068(8) -0.015(5) -0.010(6) 0.005(5) C176 0.045(6) 0.053(6) 0.059(7) -0.021(5) -0.008(5) -0.001(5) O9 0.044(4) 0.053(4) 0.062(5) -0.026(4) -0.016(3) 0.012(3) C177 0.060(7) 0.073(8) 0.082(9) -0.021(7) 0.014(7) 0.000(6) C178 0.102(12) 0.107(12) 0.084(11) -0.004(9) 0.055(9) -0.011(10) C179 0.085(10) 0.075(8) 0.063(8) -0.006(7) 0.015(7) -0.013(7) C180 0.054(7) 0.046(6) 0.078(8) -0.009(6) -0.002(6) -0.007(5) O10 0.058(4) 0.055(4) 0.048(4) -0.012(3) 0.008(3) -0.008(3) C201 0.094(10) 0.072(9) 0.109(11) 0.005(8) 0.029(9) 0.010(8) C202 0.147(15) 0.110(13) 0.121(14) 0.008(11) 0.046(12) 0.014(12) C203 0.108(12) 0.110(12) 0.098(11) 0.019(9) -0.025(9) -0.042(10) C204 0.150(15) 0.127(13) 0.114(13) 0.052(11) 0.049(12) 0.036(12) O16 0.078(6) 0.062(5) 0.089(7) -0.003(5) 0.017(5) -0.016(4) 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' 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 0 -1 -1 0.0119 0 1 1 0.0084 1 1 -1 0.0876 -1 0 -1 0.1054 1 1 1 0.0802 1 1 0 0.0616 -1 -1 0 0.0909 0 -1 1 0.0771 0 0 1 0.0747 0 -1 -2 0.0543 0 2 1 0.0352 -1 0 -5 0.1035 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 H1A C1 H1B 107.1 . . ? C2 C1 H1A 107.8 . . ? C2 C1 H1B 107.8 . . ? C2 C1 Pd1 118.1(6) . . ? Pd1 C1 H1A 107.8 . . ? Pd1 C1 H1B 107.8 . . ? C3 C2 C1 123.7(9) . . ? C7 C2 C1 117.5(8) . . ? C7 C2 C3 118.8(9) . . ? C2 C3 H3 119.7 . . ? C4 C3 C2 120.5(9) . . ? C4 C3 H3 119.7 . . ? C3 C4 H4 119.6 . . ? C3 C4 C5 120.7(9) . . ? C5 C4 H4 119.6 . . ? C4 C5 H5 120.1 . . ? C6 C5 C4 119.7(9) . . ? C6 C5 H5 120.1 . . ? C5 C6 H6 120.5 . . ? C7 C6 C5 119.0(9) . . ? C7 C6 H6 120.5 . . ? C2 C7 P1 111.4(7) . . ? C6 C7 C2 121.1(9) . . ? C6 C7 P1 127.5(7) . . ? C9 C8 P1 118.3(7) . . ? C13 C8 C9 119.2(8) . . ? C13 C8 P1 122.2(7) . . ? C8 C9 H9 119.9 . . ? C10 C9 C8 120.3(10) . . ? C10 C9 H9 119.9 . . ? C9 C10 H10 120.1 . . ? C11 C10 C9 119.9(10) . . ? C11 C10 H10 120.1 . . ? C10 C11 H11 119.7 . . ? C10 C11 C12 120.5(9) . . ? C12 C11 H11 119.7 . . ? C11 C12 H12 119.6 . . ? C11 C12 C13 120.8(10) . . ? C13 C12 H12 119.6 . . ? C8 C13 C12 119.4(9) . . ? C8 C13 C14 122.0(8) . . ? C12 C13 C14 118.6(9) . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14B 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C20 119.7(8) . . ? C16 C15 P1 120.6(6) . . ? C20 C15 P1 119.4(6) . . ? C15 C16 H16 119.5 . . ? C17 C16 C15 121.0(9) . . ? C17 C16 H16 119.5 . . ? C16 C17 H17 120.3 . . ? C18 C17 C16 119.4(9) . . ? C18 C17 H17 120.3 . . ? C17 C18 H18 119.9 . . ? C17 C18 C19 120.3(9) . . ? C19 C18 H18 119.9 . . ? C18 C19 H19 119.2 . . ? C18 C19 C20 121.5(9) . . ? C20 C19 H19 119.2 . . ? C15 C20 C21 123.6(8) . . ? C19 C20 C15 118.0(9) . . ? C19 C20 C21 118.3(8) . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21B 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? H22A C22 H22B 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? P2 C22 H22A 109.5 . . ? P2 C22 H22B 109.5 . . ? P2 C22 H22C 109.5 . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? P2 C23 H23A 109.5 . . ? P2 C23 H23B 109.5 . . ? P2 C23 H23C 109.5 . . ? H24A C24 H24B 107.1 . . ? C25 C24 H24A 107.8 . . ? C25 C24 H24B 107.8 . . ? C25 C24 Pd2 118.2(6) . . ? Pd2 C24 H24A 107.8 . . ? Pd2 C24 H24B 107.8 . . ? C26 C25 C24 121.9(9) . . ? C30 C25 C24 119.5(8) . . ? C30 C25 C26 118.7(8) . . ? C25 C26 H26 120.5 . . ? C25 C26 C27 119.0(10) . . ? C27 C26 H26 120.5 . . ? C26 C27 H27 119.3 . . ? C28 C27 C26 121.4(10) . . ? C28 C27 H27 119.3 . . ? C27 C28 H28 120.0 . . ? C27 C28 C29 120.0(10) . . ? C29 C28 H28 120.0 . . ? C28 C29 H29 120.0 . . ? C28 C29 C30 119.9(10) . . ? C30 C29 H29 120.0 . . ? C25 C30 C29 120.9(8) . . ? C25 C30 P3 112.8(6) . . ? C29 C30 P3 126.3(7) . . ? C32 C31 C36 120.1(9) . . ? C32 C31 P3 117.7(7) . . ? C36 C31 P3 122.3(8) . . ? C31 C32 H32 119.2 . . ? C31 C32 C33 121.5(10) . . ? C33 C32 H32 119.2 . . ? C32 C33 H33 120.3 . . ? C34 C33 C32 119.4(13) . . ? C34 C33 H33 120.3 . . ? C33 C34 H34 120.0 . . ? C33 C34 C35 119.9(12) . . ? C35 C34 H34 120.0 . . ? C34 C35 H35 118.5 . . ? C34 C35 C36 122.9(12) . . ? C36 C35 H35 118.5 . . ? C31 C36 C35 116.1(12) . . ? C31 C36 C37 123.2(10) . . ? C35 C36 C37 120.7(11) . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 C43 118.8(8) . . ? C39 C38 Pd3 121.3(7) . . ? C43 C38 Pd3 119.8(6) . . ? C38 C39 H39 119.7 . . ? C40 C39 C38 120.5(10) . . ? C40 C39 H39 119.7 . . ? C39 C40 H40 119.0 . . ? C41 C40 C39 122.0(10) . . ? C41 C40 H40 119.0 . . ? C40 C41 H41 121.1 . . ? C40 C41 C42 117.8(8) . . ? C42 C41 H41 121.1 . . ? C41 C42 H42 119.0 . . ? C43 C42 C41 122.0(10) . . ? C43 C42 H42 119.0 . . ? C38 C43 C44 121.1(8) . . ? C42 C43 C38 118.8(9) . . ? C42 C43 C44 120.0(9) . . ? C43 C44 H44A 109.5 . . ? C43 C44 H44B 109.5 . . ? C43 C44 H44C 109.5 . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? H45A C45 H45B 107.1 . . ? C46 C45 H45A 107.7 . . ? C46 C45 H45B 107.7 . . ? C46 C45 Pd5 118.5(5) . . ? Pd5 C45 H45A 107.7 . . ? Pd5 C45 H45B 107.7 . . ? C47 C46 C45 122.1(7) . . ? C51 C46 C45 119.4(7) . . ? C51 C46 C47 118.5(7) . . ? C46 C47 H47 119.7 . . ? C48 C47 C46 120.6(8) . . ? C48 C47 H47 119.7 . . ? C47 C48 H48 119.9 . . ? C49 C48 C47 120.1(8) . . ? C49 C48 H48 119.9 . . ? C48 C49 H49 120.1 . . ? C48 C49 C50 119.8(8) . . ? C50 C49 H49 120.1 . . ? C49 C50 H50 120.1 . . ? C51 C50 C49 119.8(8) . . ? C51 C50 H50 120.1 . . ? C46 C51 P4 113.0(6) . . ? C50 C51 C46 121.2(7) . . ? C50 C51 P4 125.7(6) . . ? C53 C52 P4 117.2(6) . . ? C57 C52 C53 118.6(7) . . ? C57 C52 P4 124.3(6) . . ? C52 C53 H53 119.0 . . ? C54 C53 C52 121.9(8) . . ? C54 C53 H53 119.0 . . ? C53 C54 H54 120.6 . . ? C55 C54 C53 118.9(9) . . ? C55 C54 H54 120.6 . . ? C54 C55 H55 120.5 . . ? C54 C55 C56 119.0(9) . . ? C56 C55 H55 120.5 . . ? C55 C56 H56 118.6 . . ? C57 C56 C55 122.8(8) . . ? C57 C56 H56 118.6 . . ? C52 C57 C58 122.3(7) . . ? C56 C57 C52 118.8(8) . . ? C56 C57 C58 118.9(7) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C60 C59 C64 118.0(8) . . ? C60 C59 Pd4 119.7(7) . . ? C64 C59 Pd4 122.1(6) . . ? C59 C60 H60 118.9 . . ? C59 C60 C61 122.1(9) . . ? C61 C60 H60 118.9 . . ? C60 C61 H61 120.5 . . ? C62 C61 C60 119.0(9) . . ? C62 C61 H61 120.5 . . ? C61 C62 H62 120.6 . . ? C61 C62 C63 118.8(9) . . ? C63 C62 H62 120.6 . . ? C62 C63 H63 119.1 . . ? C64 C63 C62 121.8(9) . . ? C64 C63 H63 119.1 . . ? C59 C64 C65 120.6(8) . . ? C63 C64 C59 120.3(8) . . ? C63 C64 C65 119.0(8) . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? H66A C66 H66B 107.4 . . ? C67 C66 H66A 108.4 . . ? C67 C66 H66B 108.4 . . ? C67 C66 Pd6 115.6(6) . . ? Pd6 C66 H66A 108.4 . . ? Pd6 C66 H66B 108.4 . . ? C68 C67 C66 124.3(9) . . ? C72 C67 C66 117.3(8) . . ? C72 C67 C68 118.4(8) . . ? C67 C68 H68 120.4 . . ? C67 C68 C69 119.2(9) . . ? C69 C68 H68 120.4 . . ? C68 C69 H69 119.8 . . ? C70 C69 C68 120.4(9) . . ? C70 C69 H69 119.8 . . ? C69 C70 H70 119.5 . . ? C69 C70 C71 121.0(9) . . ? C71 C70 H70 119.5 . . ? C70 C71 H71 121.0 . . ? C70 C71 C72 117.9(9) . . ? C72 C71 H71 121.0 . . ? C67 C72 C71 122.8(8) . . ? C67 C72 P5 111.2(6) . . ? C71 C72 P5 125.9(7) . . ? C74 C73 P5 117.2(6) . . ? C78 C73 C74 120.2(8) . . ? C78 C73 P5 122.5(6) . . ? C73 C74 H74 119.7 . . ? C75 C74 C73 120.6(9) . . ? C75 C74 H74 119.7 . . ? C74 C75 H75 120.0 . . ? C74 C75 C76 119.9(9) . . ? C76 C75 H75 120.0 . . ? C75 C76 H76 120.3 . . ? C75 C76 C77 119.4(9) . . ? C77 C76 H76 120.3 . . ? C76 C77 H77 119.4 . . ? C78 C77 C76 121.1(8) . . ? C78 C77 H77 119.4 . . ? C73 C78 C77 118.7(7) . . ? C73 C78 C79 122.2(8) . . ? C77 C78 C79 119.0(7) . . ? C78 C79 H79A 109.5 . . ? C78 C79 H79B 109.5 . . ? C78 C79 H79C 109.5 . . ? H79A C79 H79B 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C81 C80 C85 120.5(9) . . ? C81 C80 P5 118.3(8) . . ? C85 C80 P5 120.5(7) . . ? C80 C81 H81 120.1 . . ? C80 C81 C82 119.8(11) . . ? C82 C81 H81 120.1 . . ? C81 C82 H82 120.1 . . ? C83 C82 C81 119.7(10) . . ? C83 C82 H82 120.1 . . ? C82 C83 H83 119.9 . . ? C84 C83 C82 120.2(10) . . ? C84 C83 H83 119.9 . . ? C83 C84 H84 118.4 . . ? C83 C84 C85 123.2(11) . . ? C85 C84 H84 118.4 . . ? C80 C85 C86 124.2(8) . . ? C84 C85 C80 116.5(10) . . ? C84 C85 C86 119.2(10) . . ? C85 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86A C86 H86B 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? Pd1 O1 H1 124.7 . . ? Pd1 O1 Pd2 89.9(2) . . ? Pd1 O1 Pd3 93.8(2) . . ? Pd2 O1 H1 124.7 . . ? Pd3 O1 H1 124.7 . . ? Pd3 O1 Pd2 88.42(19) . . ? P2 O2 Pd1 129.8(3) . . ? P2 O2 Pd2 123.2(3) . . ? P2 O2 Pd3 126.8(3) . . ? Pd1 O2 Pd2 88.36(18) . . ? Pd1 O2 Pd3 90.79(19) . . ? Pd2 O2 Pd3 84.31(18) . . ? P2 O3 Pd4 128.7(3) . . ? P2 O3 Pd5 122.1(3) . . ? P2 O3 Pd6 130.1(3) . . ? Pd5 O3 Pd4 82.73(17) . . ? Pd6 O3 Pd4 89.38(19) . . ? Pd6 O3 Pd5 89.28(19) . . ? Pd4 O4 H4A 124.8 . . ? Pd4 O4 Pd5 87.42(19) . . ? Pd5 O4 H4A 124.8 . . ? Pd6 O4 H4A 124.8 . . ? Pd6 O4 Pd4 92.8(2) . . ? Pd6 O4 Pd5 91.5(2) . . ? C7 P1 C8 105.8(4) . . ? C7 P1 C15 103.8(4) . . ? C7 P1 Pd1 105.3(3) . . ? C8 P1 Pd1 111.8(3) . . ? C15 P1 C8 106.0(4) . . ? C15 P1 Pd1 122.8(3) . . ? C23 P2 C22 109.8(4) . . ? O2 P2 C22 110.0(3) . . ? O2 P2 C23 109.9(3) . . ? O2 P2 O3 107.9(3) . . ? O3 P2 C22 109.7(3) . . ? O3 P2 C23 109.6(3) . . ? C30 P3 C31 102.5(4) . . ? C30 P3 Pd2 104.4(3) . . ? C30 P3 Pd4 120.2(3) . . ? C31 P3 Pd2 119.8(3) . . ? C31 P3 Pd4 107.9(3) . . ? Pd2 P3 Pd4 102.99(8) . . ? C51 P4 C52 100.7(3) . . ? C51 P4 Pd3 122.6(3) . . ? C51 P4 Pd5 103.6(3) . . ? C52 P4 Pd3 109.8(3) . . ? C52 P4 Pd5 117.2(3) . . ? Pd5 P4 Pd3 103.61(8) . . ? C72 P5 C73 103.8(4) . . ? C72 P5 C80 107.7(4) . . ? C72 P5 Pd6 103.3(3) . . ? C73 P5 Pd6 126.5(3) . . ? C80 P5 C73 106.8(4) . . ? C80 P5 Pd6 107.7(3) . . ? C1 Pd1 O1 170.1(3) . . ? C1 Pd1 O2 97.3(3) . . ? C1 Pd1 P1 81.2(3) . . ? C1 Pd1 Pd2 128.8(3) . . ? C1 Pd1 Pd3 128.1(3) . . ? O1 Pd1 P1 108.59(15) . . ? O1 Pd1 Pd2 45.39(14) . . ? O1 Pd1 Pd3 43.26(14) . . ? O2 Pd1 O1 73.0(2) . . ? O2 Pd1 P1 175.78(15) . . ? O2 Pd1 Pd2 46.98(14) . . ? O2 Pd1 Pd3 46.18(14) . . ? P1 Pd1 Pd2 131.41(6) . . ? P1 Pd1 Pd3 137.58(6) . . ? Pd2 Pd1 Pd3 58.334(18) . . ? C24 Pd2 O1 96.2(3) . . ? C24 Pd2 O2 166.6(3) . . ? C24 Pd2 P3 85.0(3) . . ? C24 Pd2 Pd1 127.6(3) . . ? C24 Pd2 Pd3 119.9(3) . . ? O1 Pd2 O2 70.89(19) . . ? O1 Pd2 P3 176.34(15) . . ? O1 Pd2 Pd1 44.72(14) . . ? O1 Pd2 Pd3 45.62(14) . . ? O2 Pd2 Pd1 44.66(13) . . ? O2 Pd2 Pd3 48.36(14) . . ? P3 Pd2 O2 107.68(14) . . ? P3 Pd2 Pd1 136.52(6) . . ? P3 Pd2 Pd3 130.89(6) . . ? Pd3 Pd2 Pd1 62.365(19) . . ? C38 Pd3 O1 98.0(3) . . ? C38 Pd3 O2 167.8(3) . . ? C38 Pd3 P4 88.9(2) . . ? C38 Pd3 Pd1 125.4(2) . . ? C38 Pd3 Pd2 126.9(2) . . ? O1 Pd3 O2 70.42(19) . . ? O1 Pd3 P4 170.63(15) . . ? O1 Pd3 Pd1 42.95(14) . . ? O1 Pd3 Pd2 45.97(14) . . ? O2 Pd3 Pd1 43.03(13) . . ? O2 Pd3 Pd2 47.33(13) . . ? P4 Pd3 O2 103.08(14) . . ? P4 Pd3 Pd1 135.92(6) . . ? P4 Pd3 Pd2 124.67(5) . . ? Pd2 Pd3 Pd1 59.301(19) . . ? C59 Pd4 O3 168.0(3) . . ? C59 Pd4 O4 97.6(3) . . ? C59 Pd4 P3 89.2(2) . . ? C59 Pd4 Pd5 126.1(2) . . ? C59 Pd4 Pd6 125.1(2) . . ? O3 Pd4 Pd5 48.14(13) . . ? O3 Pd4 Pd6 43.73(13) . . ? O4 Pd4 O3 70.96(19) . . ? O4 Pd4 P3 172.46(15) . . ? O4 Pd4 Pd5 46.39(14) . . ? O4 Pd4 Pd6 43.49(14) . . ? P3 Pd4 O3 102.48(14) . . ? P3 Pd4 Pd5 126.46(6) . . ? P3 Pd4 Pd6 133.70(6) . . ? Pd5 Pd4 Pd6 60.789(18) . . ? C45 Pd5 O3 166.4(2) . . ? C45 Pd5 O4 95.0(2) . . ? C45 Pd5 P4 85.4(2) . . ? C45 Pd5 Pd4 120.3(2) . . ? C45 Pd5 Pd6 125.9(2) . . ? O3 Pd5 P4 108.06(14) . . ? O3 Pd5 Pd4 49.12(13) . . ? O3 Pd5 Pd6 44.21(13) . . ? O4 Pd5 O3 71.49(19) . . ? O4 Pd5 P4 177.02(15) . . ? O4 Pd5 Pd4 46.19(14) . . ? O4 Pd5 Pd6 44.02(14) . . ? P4 Pd5 Pd4 131.25(5) . . ? P4 Pd5 Pd6 137.59(6) . . ? Pd4 Pd5 Pd6 61.707(18) . . ? C66 Pd6 O3 97.2(3) . . ? C66 Pd6 O4 170.7(3) . . ? C66 Pd6 P5 80.7(2) . . ? C66 Pd6 Pd4 129.3(3) . . ? C66 Pd6 Pd5 128.6(3) . . ? O3 Pd6 P5 176.26(15) . . ? O3 Pd6 Pd4 46.89(13) . . ? O3 Pd6 Pd5 46.51(14) . . ? O4 Pd6 O3 73.5(2) . . ? O4 Pd6 P5 108.53(15) . . ? O4 Pd6 Pd4 43.72(14) . . ? O4 Pd6 Pd5 44.44(14) . . ? P5 Pd6 Pd4 132.51(6) . . ? P5 Pd6 Pd5 137.10(6) . . ? Pd5 Pd6 Pd4 57.504(17) . . ? H87A C87 H87B 107.5 . . ? C88 C87 H87A 108.5 . . ? C88 C87 H87B 108.5 . . ? C88 C87 Pd7 115.0(6) . . ? Pd7 C87 H87A 108.5 . . ? Pd7 C87 H87B 108.5 . . ? C89 C88 C87 123.8(8) . . ? C93 C88 C87 118.3(8) . . ? C93 C88 C89 117.9(8) . . ? C88 C89 H89 119.7 . . ? C88 C89 C90 120.6(9) . . ? C90 C89 H89 119.7 . . ? C89 C90 H90 119.9 . . ? C91 C90 C89 120.3(9) . . ? C91 C90 H90 119.9 . . ? C90 C91 H91 119.9 . . ? C90 C91 C92 120.1(9) . . ? C92 C91 H91 119.9 . . ? C91 C92 H92 120.3 . . ? C91 C92 C93 119.4(9) . . ? C93 C92 H92 120.3 . . ? C88 C93 P6 110.6(6) . . ? C92 C93 C88 121.6(8) . . ? C92 C93 P6 127.7(7) . . ? C95 C94 C99 120.3(8) . . ? C95 C94 P6 118.3(7) . . ? C99 C94 P6 120.8(7) . . ? C94 C95 H95 120.4 . . ? C94 C95 C96 119.2(10) . . ? C96 C95 H95 120.4 . . ? C95 C96 H96 119.7 . . ? C97 C96 C95 120.7(10) . . ? C97 C96 H96 119.7 . . ? C96 C97 H97 120.3 . . ? C96 C97 C98 119.4(10) . . ? C98 C97 H97 120.3 . . ? C97 C98 H98 119.0 . . ? C97 C98 C99 122.1(11) . . ? C99 C98 H98 119.0 . . ? C94 C99 C100 121.3(8) . . ? C98 C99 C94 118.4(10) . . ? C98 C99 C100 120.2(10) . . ? C99 C100 H10A 109.5 . . ? C99 C100 H10B 109.5 . . ? C99 C100 H10C 109.5 . . ? H10A C100 H10B 109.5 . . ? H10A C100 H10C 109.5 . . ? H10B C100 H10C 109.5 . . ? C102 C101 P6 117.2(7) . . ? C106 C101 C102 120.5(8) . . ? C106 C101 P6 122.3(6) . . ? C101 C102 H102 120.3 . . ? C103 C102 C101 119.3(9) . . ? C103 C102 H102 120.3 . . ? C102 C103 H103 120.0 . . ? C104 C103 C102 120.0(9) . . ? C104 C103 H103 120.0 . . ? C103 C104 H104 119.8 . . ? C103 C104 C105 120.5(9) . . ? C105 C104 H104 119.8 . . ? C104 C105 H105 119.8 . . ? C106 C105 C104 120.4(8) . . ? C106 C105 H105 119.8 . . ? C101 C106 C105 119.3(8) . . ? C101 C106 C107 121.9(8) . . ? C105 C106 C107 118.8(7) . . ? C106 C107 H10D 109.5 . . ? C106 C107 H10E 109.5 . . ? C106 C107 H10F 109.5 . . ? H10D C107 H10E 109.5 . . ? H10D C107 H10F 109.5 . . ? H10E C107 H10F 109.5 . . ? H10G C108 H10H 109.5 . . ? H10G C108 H10I 109.5 . . ? H10H C108 H10I 109.5 . . ? P7 C108 H10G 109.5 . . ? P7 C108 H10H 109.5 . . ? P7 C108 H10I 109.5 . . ? H10J C109 H10K 109.5 . . ? H10J C109 H10L 109.5 . . ? H10K C109 H10L 109.5 . . ? P7 C109 H10J 109.5 . . ? P7 C109 H10K 109.5 . . ? P7 C109 H10L 109.5 . . ? C111 C110 C115 118.3(8) . . ? C111 C110 Pd8 119.8(7) . . ? C115 C110 Pd8 121.8(6) . . ? C110 C111 H111 119.4 . . ? C110 C111 C112 121.3(10) . . ? C112 C111 H111 119.4 . . ? C111 C112 H112 120.1 . . ? C113 C112 C111 119.7(10) . . ? C113 C112 H112 120.1 . . ? C112 C113 H113 120.2 . . ? C112 C113 C114 119.6(9) . . ? C114 C113 H113 120.2 . . ? C113 C114 H114 119.6 . . ? C115 C114 C113 120.8(10) . . ? C115 C114 H114 119.6 . . ? C110 C115 C116 120.2(8) . . ? C114 C115 C110 120.3(9) . . ? C114 C115 C116 119.4(9) . . ? C115 C116 H11A 109.5 . . ? C115 C116 H11B 109.5 . . ? C115 C116 H11C 109.5 . . ? H11A C116 H11B 109.5 . . ? H11A C116 H11C 109.5 . . ? H11B C116 H11C 109.5 . . ? H11D C117 H11E 107.0 . . ? C118 C117 H11D 107.5 . . ? C118 C117 H11E 107.5 . . ? C118 C117 Pd9 119.2(6) . . ? Pd9 C117 H11D 107.5 . . ? Pd9 C117 H11E 107.5 . . ? C119 C118 C117 121.1(8) . . ? C123 C118 C117 118.9(7) . . ? C123 C118 C119 120.0(8) . . ? C118 C119 H119 120.3 . . ? C118 C119 C120 119.4(9) . . ? C120 C119 H119 120.3 . . ? C119 C120 H120 119.6 . . ? C121 C120 C119 120.7(9) . . ? C121 C120 H120 119.6 . . ? C120 C121 H121 120.3 . . ? C120 C121 C122 119.4(8) . . ? C122 C121 H121 120.3 . . ? C121 C122 H122 120.0 . . ? C123 C122 C121 119.9(8) . . ? C123 C122 H122 120.0 . . ? C118 C123 C122 120.5(8) . . ? C118 C123 P9 113.5(6) . . ? C122 C123 P9 126.0(7) . . ? C125 C124 C129 118.4(8) . . ? C125 C124 P9 117.6(6) . . ? C129 C124 P9 124.0(7) . . ? C124 C125 H125 119.2 . . ? C126 C125 C124 121.5(9) . . ? C126 C125 H125 119.2 . . ? C125 C126 H126 120.1 . . ? C127 C126 C125 119.8(9) . . ? C127 C126 H126 120.1 . . ? C126 C127 H127 119.9 . . ? C126 C127 C128 120.2(9) . . ? C128 C127 H127 119.9 . . ? C127 C128 H128 119.6 . . ? C129 C128 C127 120.9(9) . . ? C129 C128 H128 119.6 . . ? C124 C129 C130 122.3(8) . . ? C128 C129 C124 119.1(8) . . ? C128 C129 C130 118.6(8) . . ? C129 C130 H13A 109.5 . . ? C129 C130 H13B 109.5 . . ? C129 C130 H13C 109.5 . . ? H13A C130 H13B 109.5 . . ? H13A C130 H13C 109.5 . . ? H13B C130 H13C 109.5 . . ? H13D C131 H13E 107.0 . . ? C132 C131 H13D 107.5 . . ? C132 C131 H13E 107.5 . . ? C132 C131 Pd10 119.1(6) . . ? Pd10 C131 H13D 107.5 . . ? Pd10 C131 H13E 107.5 . . ? C133 C132 C131 122.7(9) . . ? C133 C132 C137 119.2(9) . . ? C137 C132 C131 118.1(8) . . ? C132 C133 H133 119.5 . . ? C134 C133 C132 121.0(10) . . ? C134 C133 H133 119.5 . . ? C133 C134 H134 120.1 . . ? C133 C134 C135 119.9(9) . . ? C135 C134 H134 120.1 . . ? C134 C135 H135 119.7 . . ? C136 C135 C134 120.6(9) . . ? C136 C135 H135 119.7 . . ? C135 C136 H136 120.5 . . ? C135 C136 C137 118.9(9) . . ? C137 C136 H136 120.5 . . ? C132 C137 C136 120.3(8) . . ? C132 C137 P8 113.8(7) . . ? C136 C137 P8 125.8(8) . . ? C139 C138 C143 120.6(9) . . ? C139 C138 P8 117.1(7) . . ? C143 C138 P8 122.2(8) . . ? C138 C139 H139 119.0 . . ? C140 C139 C138 122.1(11) . . ? C140 C139 H139 119.0 . . ? C139 C140 H140 120.9 . . ? C141 C140 C139 118.2(13) . . ? C141 C140 H140 120.9 . . ? C140 C141 H141 119.5 . . ? C142 C141 C140 120.9(12) . . ? C142 C141 H141 119.5 . . ? C141 C142 H142 118.2 . . ? C141 C142 C143 123.5(13) . . ? C143 C142 H142 118.2 . . ? C138 C143 C142 114.6(12) . . ? C138 C143 C144 124.3(10) . . ? C142 C143 C144 121.0(11) . . ? C143 C144 H14D 109.5 . . ? C143 C144 H14E 109.5 . . ? C143 C144 H14F 109.5 . . ? H14D C144 H14E 109.5 . . ? H14D C144 H14F 109.5 . . ? H14E C144 H14F 109.5 . . ? C146 C145 Pd11 120.7(7) . . ? C150 C145 C146 118.6(8) . . ? C150 C145 Pd11 120.3(6) . . ? C145 C146 H146 120.1 . . ? C147 C146 C145 119.8(10) . . ? C147 C146 H146 120.1 . . ? C146 C147 H147 119.0 . . ? C148 C147 C146 122.0(9) . . ? C148 C147 H147 119.0 . . ? C147 C148 H148 120.9 . . ? C147 C148 C149 118.2(9) . . ? C149 C148 H148 120.9 . . ? C148 C149 H149 119.3 . . ? C150 C149 C148 121.4(10) . . ? C150 C149 H149 119.3 . . ? C145 C150 C151 120.0(8) . . ? C149 C150 C145 119.9(9) . . ? C149 C150 C151 120.1(9) . . ? C150 C151 H15A 109.5 . . ? C150 C151 H15B 109.5 . . ? C150 C151 H15C 109.5 . . ? H15A C151 H15B 109.5 . . ? H15A C151 H15C 109.5 . . ? H15B C151 H15C 109.5 . . ? H15D C152 H15E 107.0 . . ? C153 C152 H15D 107.5 . . ? C153 C152 H15E 107.5 . . ? C153 C152 Pd12 119.2(8) . . ? Pd12 C152 H15D 107.5 . . ? Pd12 C152 H15E 107.5 . . ? C154 C153 C152 125.2(11) . . ? C154 C153 C158 116.9(10) . . ? C158 C153 C152 117.7(10) . . ? C153 C154 H154 119.1 . . ? C155 C154 C153 121.8(13) . . ? C155 C154 H154 119.1 . . ? C154 C155 H155 119.9 . . ? C154 C155 C156 120.3(13) . . ? C156 C155 H155 119.9 . . ? C155 C156 H156 119.5 . . ? C157 C156 C155 120.9(12) . . ? C157 C156 H156 119.5 . . ? C156 C157 H157 121.0 . . ? C156 C157 C158 118.0(12) . . ? C158 C157 H157 121.0 . . ? C153 C158 P10 110.6(8) . . ? C157 C158 C153 121.9(11) . . ? C157 C158 P10 127.5(10) . . ? C160 C159 P10 120.8(13) . . ? C164 C159 C160 118.3(15) . . ? C164 C159 P10 120.9(10) . . ? C159 C160 H160 118.2 . . ? C161 C160 C159 123.6(18) . . ? C161 C160 H160 118.2 . . ? C160 C161 H161 121.8 . . ? C162 C161 C160 116.3(16) . . ? C162 C161 H161 121.8 . . ? C161 C162 H162 117.3 . . ? C161 C162 C163 125.5(16) . . ? C163 C162 H162 117.3 . . ? C162 C163 H163 121.5 . . ? C162 C163 C164 117.1(17) . . ? C164 C163 H163 121.5 . . ? C159 C164 C163 118.7(15) . . ? C159 C164 C165 121.4(12) . . ? C163 C164 C165 119.8(15) . . ? C164 C165 H16A 109.5 . . ? C164 C165 H16B 109.5 . . ? C164 C165 H16C 109.5 . . ? H16A C165 H16B 109.5 . . ? H16A C165 H16C 109.5 . . ? H16B C165 H16C 109.5 . . ? C167 C166 P10 118.8(12) . . ? C171 C166 C167 119.2(14) . . ? C171 C166 P10 121.5(11) . . ? C166 C167 H167 119.2 . . ? C168 C167 C166 121.7(17) . . ? C168 C167 H167 119.2 . . ? C167 C168 H168 121.3 . . ? C167 C168 C169 117.4(19) . . ? C169 C168 H168 121.3 . . ? C168 C169 H169 119.3 . . ? C170 C169 C168 121.4(17) . . ? C170 C169 H169 119.3 . . ? C169 C170 H170 120.5 . . ? C169 C170 C171 119.0(16) . . ? C171 C170 H170 120.5 . . ? C166 C171 C170 121.1(14) . . ? C166 C171 C172 123.5(13) . . ? C170 C171 C172 115.3(13) . . ? C171 C172 H17A 109.5 . . ? C171 C172 H17B 109.5 . . ? C171 C172 H17C 109.5 . . ? H17A C172 H17B 109.5 . . ? H17A C172 H17C 109.5 . . ? H17B C172 H17C 109.5 . . ? Pd7 O5 H5A 124.6 . . ? Pd7 O5 Pd8 92.8(2) . . ? Pd7 O5 Pd9 92.2(2) . . ? Pd8 O5 H5A 124.6 . . ? Pd8 O5 Pd9 87.70(19) . . ? Pd9 O5 H5A 124.6 . . ? P7 O6 Pd7 129.6(3) . . ? P7 O6 Pd8 129.7(3) . . ? P7 O6 Pd9 122.3(3) . . ? Pd7 O6 Pd8 88.59(19) . . ? Pd7 O6 Pd9 89.40(19) . . ? Pd9 O6 Pd8 82.84(18) . . ? P7 O7 Pd10 121.1(3) . . ? P7 O7 Pd11 128.4(3) . . ? P7 O7 Pd12 129.8(3) . . ? Pd11 O7 Pd10 83.26(19) . . ? Pd12 O7 Pd10 90.0(2) . . ? Pd12 O7 Pd11 90.4(2) . . ? Pd10 O8 H8 124.5 . . ? Pd11 O8 H8 124.5 . . ? Pd11 O8 Pd10 87.2(2) . . ? Pd12 O8 H8 124.5 . . ? Pd12 O8 Pd10 92.8(3) . . ? Pd12 O8 Pd11 93.2(2) . . ? C93 P6 C94 105.8(4) . . ? C93 P6 C101 104.0(4) . . ? C93 P6 Pd7 104.2(3) . . ? C94 P6 Pd7 110.6(3) . . ? C101 P6 C94 107.4(4) . . ? C101 P6 Pd7 123.2(3) . . ? C108 P7 C109 109.6(4) . . ? O6 P7 C108 110.8(4) . . ? O6 P7 C109 109.1(3) . . ? O6 P7 O7 108.1(3) . . ? O7 P7 C108 109.8(3) . . ? O7 P7 C109 109.5(4) . . ? C137 P8 C138 103.8(4) . . ? C137 P8 Pd8 120.0(3) . . ? C137 P8 Pd10 103.8(3) . . ? C138 P8 Pd8 108.2(3) . . ? C138 P8 Pd10 118.7(3) . . ? Pd10 P8 Pd8 103.31(9) . . ? C123 P9 Pd9 103.7(3) . . ? C123 P9 Pd11 122.3(3) . . ? C124 P9 C123 102.0(4) . . ? C124 P9 Pd9 118.2(3) . . ? C124 P9 Pd11 107.7(3) . . ? Pd9 P9 Pd11 103.93(8) . . ? C158 P10 C166 102.9(6) . . ? C158 P10 Pd12 105.8(4) . . ? C159 P10 C158 104.4(6) . . ? C159 P10 C166 108.4(8) . . ? C159 P10 Pd12 121.5(5) . . ? C166 P10 Pd12 111.9(5) . . ? C87 Pd7 O5 170.6(3) . . ? C87 Pd7 O6 97.5(3) . . ? C87 Pd7 P6 81.1(2) . . ? C87 Pd7 Pd8 129.9(3) . . ? C87 Pd7 Pd9 128.2(3) . . ? O5 Pd7 O6 73.2(2) . . ? O5 Pd7 P6 108.20(15) . . ? O5 Pd7 Pd8 43.78(14) . . ? O5 Pd7 Pd9 44.07(13) . . ? O6 Pd7 P6 177.42(15) . . ? O6 Pd7 Pd8 47.15(14) . . ? O6 Pd7 Pd9 46.11(14) . . ? P6 Pd7 Pd8 132.43(6) . . ? P6 Pd7 Pd9 136.36(6) . . ? Pd9 Pd7 Pd8 57.506(17) . . ? C110 Pd8 O5 98.6(3) . . ? C110 Pd8 O6 169.0(3) . . ? C110 Pd8 P8 89.1(2) . . ? C110 Pd8 Pd7 125.6(2) . . ? C110 Pd8 Pd9 126.6(2) . . ? O5 Pd8 O6 70.82(19) . . ? O5 Pd8 P8 171.72(15) . . ? O5 Pd8 Pd7 43.46(14) . . ? O5 Pd8 Pd9 46.18(13) . . ? O6 Pd8 Pd7 44.27(13) . . ? O6 Pd8 Pd9 47.90(13) . . ? P8 Pd8 O6 101.65(14) . . ? P8 Pd8 Pd7 132.90(6) . . ? P8 Pd8 Pd9 126.19(6) . . ? Pd9 Pd8 Pd7 61.053(18) . . ? C117 Pd9 O5 95.9(3) . . ? C117 Pd9 O6 167.5(3) . . ? C117 Pd9 P9 84.7(2) . . ? C117 Pd9 Pd7 126.5(2) . . ? C117 Pd9 Pd8 120.9(2) . . ? O5 Pd9 O6 71.70(19) . . ? O5 Pd9 P9 175.79(15) . . ? O5 Pd9 Pd7 43.69(14) . . ? O5 Pd9 Pd8 46.12(14) . . ? O6 Pd9 P9 107.57(14) . . ? O6 Pd9 Pd7 44.49(13) . . ? O6 Pd9 Pd8 49.26(14) . . ? P9 Pd9 Pd7 138.47(6) . . ? P9 Pd9 Pd8 130.20(5) . . ? Pd8 Pd9 Pd7 61.441(18) . . ? C131 Pd10 O7 166.0(3) . . ? C131 Pd10 O8 96.3(3) . . ? C131 Pd10 P8 84.7(3) . . ? C131 Pd10 Pd11 119.6(3) . . ? C131 Pd10 Pd12 127.7(3) . . ? O7 Pd10 Pd11 48.28(14) . . ? O7 Pd10 Pd12 43.72(13) . . ? O8 Pd10 O7 70.2(2) . . ? O8 Pd10 P8 176.87(17) . . ? O8 Pd10 Pd11 46.30(15) . . ? O8 Pd10 Pd12 43.15(17) . . ? P8 Pd10 O7 108.61(15) . . ? P8 Pd10 Pd11 130.70(6) . . ? P8 Pd10 Pd12 137.83(6) . . ? Pd11 Pd10 Pd12 61.46(2) . . ? C145 Pd11 O7 168.3(3) . . ? C145 Pd11 O8 97.9(3) . . ? C145 Pd11 P9 89.7(2) . . ? C145 Pd11 Pd10 124.1(2) . . ? C145 Pd11 Pd12 126.5(2) . . ? O7 Pd11 P9 102.05(15) . . ? O7 Pd11 Pd10 48.46(14) . . ? O7 Pd11 Pd12 43.64(13) . . ? O8 Pd11 O7 70.4(2) . . ? O8 Pd11 P9 171.39(19) . . ? O8 Pd11 Pd10 46.53(17) . . ? O8 Pd11 Pd12 43.05(17) . . ? P9 Pd11 Pd10 125.37(5) . . ? P9 Pd11 Pd12 133.65(6) . . ? Pd10 Pd11 Pd12 61.31(2) . . ? C152 Pd12 O7 97.8(3) . . ? C152 Pd12 O8 170.2(3) . . ? C152 Pd12 P10 82.5(3) . . ? C152 Pd12 Pd10 130.4(3) . . ? C152 Pd12 Pd11 127.4(3) . . ? O7 Pd12 P10 177.81(17) . . ? O7 Pd12 Pd10 46.26(14) . . ? O7 Pd12 Pd11 46.01(15) . . ? O8 Pd12 O7 72.7(2) . . ? O8 Pd12 P10 107.11(18) . . ? O8 Pd12 Pd10 44.08(18) . . ? O8 Pd12 Pd11 43.78(15) . . ? P10 Pd12 Pd10 132.16(8) . . ? P10 Pd12 Pd11 135.31(9) . . ? Pd10 Pd12 Pd11 57.235(19) . . ? H19A C197 H19B 108.8 . . ? C198 C197 H19A 110.7 . . ? C198 C197 H19B 110.7 . . ? O15 C197 H19A 110.7 . . ? O15 C197 H19B 110.7 . . ? O15 C197 C198 105.3(11) . . ? C197 C198 H19C 110.3 . . ? C197 C198 H19D 110.3 . . ? H19C C198 H19D 108.5 . . ? C199 C198 C197 107.2(14) . . ? C199 C198 H19C 110.3 . . ? C199 C198 H19D 110.3 . . ? C198 C199 H19E 111.1 . . ? C198 C199 H19F 111.1 . . ? C198 C199 C200 103.5(12) . . ? H19E C199 H19F 109.0 . . ? C200 C199 H19E 111.1 . . ? C200 C199 H19F 111.1 . . ? C199 C200 H20A 109.6 . . ? C199 C200 H20B 109.6 . . ? H20A C200 H20B 108.1 . . ? O15 C200 C199 110.2(12) . . ? O15 C200 H20A 109.6 . . ? O15 C200 H20B 109.6 . . ? C197 O15 C200 102.7(9) . . ? H17D C173 H17E 108.7 . . ? C174 C173 H17D 110.6 . . ? C174 C173 H17E 110.6 . . ? O9 C173 H17D 110.6 . . ? O9 C173 H17E 110.6 . . ? O9 C173 C174 105.7(9) . . ? C173 C174 H17F 110.5 . . ? C173 C174 H17G 110.5 . . ? C173 C174 C175 106.4(9) . . ? H17F C174 H17G 108.6 . . ? C175 C174 H17F 110.5 . . ? C175 C174 H17G 110.5 . . ? C174 C175 H17H 111.5 . . ? C174 C175 H17I 111.5 . . ? C174 C175 C176 101.3(9) . . ? H17H C175 H17I 109.3 . . ? C176 C175 H17H 111.5 . . ? C176 C175 H17I 111.5 . . ? C175 C176 H17J 111.0 . . ? C175 C176 H17K 111.0 . . ? H17J C176 H17K 109.0 . . ? O9 C176 C175 103.9(8) . . ? O9 C176 H17J 111.0 . . ? O9 C176 H17K 111.0 . . ? C176 O9 C173 106.3(7) . . ? H17L C177 H17M 108.5 . . ? C178 C177 H17L 110.3 . . ? C178 C177 H17M 110.3 . . ? O10 C177 H17L 110.3 . . ? O10 C177 H17M 110.3 . . ? O10 C177 C178 107.3(11) . . ? C177 C178 H17N 110.4 . . ? C177 C178 H17O 110.4 . . ? H17N C178 H17O 108.6 . . ? C179 C178 C177 106.4(11) . . ? C179 C178 H17N 110.4 . . ? C179 C178 H17O 110.4 . . ? C178 C179 H17P 110.3 . . ? C178 C179 H17Q 110.3 . . ? C178 C179 C180 107.0(11) . . ? H17P C179 H17Q 108.6 . . ? C180 C179 H17P 110.3 . . ? C180 C179 H17Q 110.3 . . ? C179 C180 H18A 110.3 . . ? C179 C180 H18B 110.3 . . ? H18A C180 H18B 108.5 . . ? O10 C180 C179 107.2(9) . . ? O10 C180 H18A 110.3 . . ? O10 C180 H18B 110.3 . . ? C177 O10 C180 107.2(9) . . ? H20C C201 H20D 108.8 . . ? C202 C201 H20C 110.7 . . ? C202 C201 H20D 110.7 . . ? O16 C201 H20C 110.7 . . ? O16 C201 H20D 110.7 . . ? O16 C201 C202 105.4(13) . . ? C201 C202 H20E 110.4 . . ? C201 C202 H20F 110.4 . . ? C201 C202 C203 106.4(15) . . ? H20E C202 H20F 108.6 . . ? C203 C202 H20E 110.4 . . ? C203 C202 H20F 110.4 . . ? C202 C203 H20G 112.0 . . ? C202 C203 H20H 112.0 . . ? H20G C203 H20H 109.7 . . ? C204 C203 C202 98.6(15) . . ? C204 C203 H20G 112.0 . . ? C204 C203 H20H 112.0 . . ? C203 C204 H20I 107.8 . . ? C203 C204 H20J 107.8 . . ? H20I C204 H20J 107.2 . . ? O16 C204 C203 117.9(17) . . ? O16 C204 H20I 107.8 . . ? O16 C204 H20J 107.8 . . ? C204 O16 C201 102.8(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 C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 C2 1.502(12) . ? C1 Pd1 2.033(9) . ? C2 C3 1.398(13) . ? C2 C7 1.388(13) . ? C3 H3 0.9500 . ? C3 C4 1.357(14) . ? C4 H4 0.9500 . ? C4 C5 1.396(15) . ? C5 H5 0.9500 . ? C5 C6 1.393(14) . ? C6 H6 0.9500 . ? C6 C7 1.387(12) . ? C7 P1 1.797(9) . ? C8 C9 1.406(13) . ? C8 C13 1.394(13) . ? C8 P1 1.832(9) . ? C9 H9 0.9500 . ? C9 C10 1.399(14) . ? C10 H10 0.9500 . ? C10 C11 1.363(15) . ? C11 H11 0.9500 . ? C11 C12 1.384(15) . ? C12 H12 0.9500 . ? C12 C13 1.395(13) . ? C13 C14 1.521(13) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 C16 1.394(12) . ? C15 C20 1.400(12) . ? C15 P1 1.815(8) . ? C16 H16 0.9500 . ? C16 C17 1.394(13) . ? C17 H17 0.9500 . ? C17 C18 1.366(15) . ? C18 H18 0.9500 . ? C18 C19 1.388(15) . ? C19 H19 0.9500 . ? C19 C20 1.398(13) . ? C20 C21 1.494(13) . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 H22A 0.9800 . ? C22 H22B 0.9800 . ? C22 H22C 0.9800 . ? C22 P2 1.879(8) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C23 P2 1.865(8) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C24 C25 1.506(12) . ? C24 Pd2 2.025(9) . ? C25 C26 1.395(13) . ? C25 C30 1.395(13) . ? C26 H26 0.9500 . ? C26 C27 1.407(15) . ? C27 H27 0.9500 . ? C27 C28 1.367(16) . ? C28 H28 0.9500 . ? C28 C29 1.367(13) . ? C29 H29 0.9500 . ? C29 C30 1.398(12) . ? C30 P3 1.824(9) . ? C31 C32 1.384(14) . ? C31 C36 1.401(14) . ? C31 P3 1.854(9) . ? C32 H32 0.9500 . ? C32 C33 1.408(15) . ? C33 H33 0.9500 . ? C33 C34 1.344(19) . ? C34 H34 0.9500 . ? C34 C35 1.38(2) . ? C35 H35 0.9500 . ? C35 C36 1.425(17) . ? C36 C37 1.506(17) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.395(13) . ? C38 C43 1.417(13) . ? C38 Pd3 1.975(8) . ? C39 H39 0.9500 . ? C39 C40 1.392(13) . ? C40 H40 0.9500 . ? C40 C41 1.350(15) . ? C41 H41 0.9500 . ? C41 C42 1.422(14) . ? C42 H42 0.9500 . ? C42 C43 1.379(13) . ? C43 C44 1.505(13) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C45 C46 1.502(10) . ? C45 Pd5 2.011(8) . ? C46 C47 1.393(11) . ? C46 C51 1.390(11) . ? C47 H47 0.9500 . ? C47 C48 1.393(12) . ? C48 H48 0.9500 . ? C48 C49 1.382(13) . ? C49 H49 0.9500 . ? C49 C50 1.389(12) . ? C50 H50 0.9500 . ? C50 C51 1.387(10) . ? C51 P4 1.834(8) . ? C52 C53 1.401(11) . ? C52 C57 1.394(11) . ? C52 P4 1.840(8) . ? C53 H53 0.9500 . ? C53 C54 1.396(13) . ? C54 H54 0.9500 . ? C54 C55 1.383(13) . ? C55 H55 0.9500 . ? C55 C56 1.384(13) . ? C56 H56 0.9500 . ? C56 C57 1.382(12) . ? C57 C58 1.512(12) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 C60 1.397(12) . ? C59 C64 1.404(12) . ? C59 Pd4 1.974(9) . ? C60 H60 0.9500 . ? C60 C61 1.413(13) . ? C61 H61 0.9500 . ? C61 C62 1.386(15) . ? C62 H62 0.9500 . ? C62 C63 1.417(14) . ? C63 H63 0.9500 . ? C63 C64 1.373(12) . ? C64 C65 1.509(12) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C66 C67 1.504(12) . ? C66 Pd6 2.028(9) . ? C67 C68 1.392(13) . ? C67 C72 1.375(12) . ? C68 H68 0.9500 . ? C68 C69 1.423(14) . ? C69 H69 0.9500 . ? C69 C70 1.363(14) . ? C70 H70 0.9500 . ? C70 C71 1.381(13) . ? C71 H71 0.9500 . ? C71 C72 1.399(11) . ? C72 P5 1.810(9) . ? C73 C74 1.407(12) . ? C73 C78 1.380(11) . ? C73 P5 1.831(8) . ? C74 H74 0.9500 . ? C74 C75 1.370(13) . ? C75 H75 0.9500 . ? C75 C76 1.378(14) . ? C76 H76 0.9500 . ? C76 C77 1.408(12) . ? C77 H77 0.9500 . ? C77 C78 1.384(12) . ? C78 C79 1.494(10) . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 C81 1.397(13) . ? C80 C85 1.416(14) . ? C80 P5 1.814(9) . ? C81 H81 0.9500 . ? C81 C82 1.413(15) . ? C82 H82 0.9500 . ? C82 C83 1.377(17) . ? C83 H83 0.9500 . ? C83 C84 1.350(17) . ? C84 H84 0.9500 . ? C84 C85 1.414(13) . ? C85 C86 1.472(14) . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? O1 H1 1.0000 . ? O1 Pd1 2.140(5) . ? O1 Pd2 2.166(5) . ? O1 Pd3 2.153(5) . ? O2 P2 1.631(5) . ? O2 Pd1 2.139(5) . ? O2 Pd2 2.225(5) . ? O2 Pd3 2.262(5) . ? O3 P2 1.647(5) . ? O3 Pd4 2.248(5) . ? O3 Pd5 2.214(5) . ? O3 Pd6 2.128(5) . ? O4 H4A 1.0000 . ? O4 Pd4 2.130(5) . ? O4 Pd5 2.137(5) . ? O4 Pd6 2.121(5) . ? P1 Pd1 2.201(2) . ? P3 Pd2 2.217(2) . ? P3 Pd4 2.227(2) . ? P4 Pd3 2.2382(19) . ? P4 Pd5 2.2181(19) . ? P5 Pd6 2.203(2) . ? Pd1 Pd2 3.0422(8) . ? Pd1 Pd3 3.1344(8) . ? Pd2 Pd3 3.0113(8) . ? Pd4 Pd5 2.9489(7) . ? Pd4 Pd6 3.0787(8) . ? Pd5 Pd6 3.0517(8) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C87 C88 1.498(12) . ? C87 Pd7 2.046(9) . ? C88 C89 1.399(13) . ? C88 C93 1.395(12) . ? C89 H89 0.9500 . ? C89 C90 1.399(13) . ? C90 H90 0.9500 . ? C90 C91 1.380(14) . ? C91 H91 0.9500 . ? C91 C92 1.387(13) . ? C92 H92 0.9500 . ? C92 C93 1.394(12) . ? C93 P6 1.800(9) . ? C94 C95 1.384(13) . ? C94 C99 1.401(14) . ? C94 P6 1.846(8) . ? C95 H95 0.9500 . ? C95 C96 1.403(13) . ? C96 H96 0.9500 . ? C96 C97 1.364(16) . ? C97 H97 0.9500 . ? C97 C98 1.373(17) . ? C98 H98 0.9500 . ? C98 C99 1.376(14) . ? C99 C100 1.516(15) . ? C100 H10A 0.9800 . ? C100 H10B 0.9800 . ? C100 H10C 0.9800 . ? C101 C102 1.407(11) . ? C101 C106 1.374(12) . ? C101 P6 1.834(8) . ? C102 H102 0.9500 . ? C102 C103 1.391(13) . ? C103 H103 0.9500 . ? C103 C104 1.365(14) . ? C104 H104 0.9500 . ? C104 C105 1.392(12) . ? C105 H105 0.9500 . ? C105 C106 1.387(12) . ? C106 C107 1.508(11) . ? C107 H10D 0.9800 . ? C107 H10E 0.9800 . ? C107 H10F 0.9800 . ? C108 H10G 0.9800 . ? C108 H10H 0.9800 . ? C108 H10I 0.9800 . ? C108 P7 1.856(8) . ? C109 H10J 0.9800 . ? C109 H10K 0.9800 . ? C109 H10L 0.9800 . ? C109 P7 1.864(9) . ? C110 C111 1.395(12) . ? C110 C115 1.405(13) . ? C110 Pd8 1.981(8) . ? C111 H111 0.9500 . ? C111 C112 1.396(14) . ? C112 H112 0.9500 . ? C112 C113 1.367(16) . ? C113 H113 0.9500 . ? C113 C114 1.411(16) . ? C114 H114 0.9500 . ? C114 C115 1.366(13) . ? C115 C116 1.505(12) . ? C116 H11A 0.9800 . ? C116 H11B 0.9800 . ? C116 H11C 0.9800 . ? C117 H11D 0.9900 . ? C117 H11E 0.9900 . ? C117 C118 1.498(11) . ? C117 Pd9 2.016(8) . ? C118 C119 1.394(12) . ? C118 C123 1.381(11) . ? C119 H119 0.9500 . ? C119 C120 1.396(13) . ? C120 H120 0.9500 . ? C120 C121 1.380(14) . ? C121 H121 0.9500 . ? C121 C122 1.400(13) . ? C122 H122 0.9500 . ? C122 C123 1.387(11) . ? C123 P9 1.832(8) . ? C124 C125 1.406(12) . ? C124 C129 1.408(12) . ? C124 P9 1.830(8) . ? C125 H125 0.9500 . ? C125 C126 1.380(13) . ? C126 H126 0.9500 . ? C126 C127 1.365(14) . ? C127 H127 0.9500 . ? C127 C128 1.396(14) . ? C128 H128 0.9500 . ? C128 C129 1.393(13) . ? C129 C130 1.508(12) . ? C130 H13A 0.9800 . ? C130 H13B 0.9800 . ? C130 H13C 0.9800 . ? C131 H13D 0.9900 . ? C131 H13E 0.9900 . ? C131 C132 1.509(13) . ? C131 Pd10 2.017(9) . ? C132 C133 1.385(13) . ? C132 C137 1.387(14) . ? C133 H133 0.9500 . ? C133 C134 1.372(14) . ? C134 H134 0.9500 . ? C134 C135 1.387(15) . ? C135 H135 0.9500 . ? C135 C136 1.381(13) . ? C136 H136 0.9500 . ? C136 C137 1.408(12) . ? C137 P8 1.826(8) . ? C138 C139 1.396(14) . ? C138 C143 1.401(14) . ? C138 P8 1.844(9) . ? C139 H139 0.9500 . ? C139 C140 1.384(14) . ? C140 H140 0.9500 . ? C140 C141 1.37(2) . ? C141 H141 0.9500 . ? C141 C142 1.34(2) . ? C142 H142 0.9500 . ? C142 C143 1.445(17) . ? C143 C144 1.465(17) . ? C144 H14D 0.9800 . ? C144 H14E 0.9800 . ? C144 H14F 0.9800 . ? C145 C146 1.411(12) . ? C145 C150 1.398(13) . ? C145 Pd11 1.995(9) . ? C146 H146 0.9500 . ? C146 C147 1.375(14) . ? C147 H147 0.9500 . ? C147 C148 1.367(15) . ? C148 H148 0.9500 . ? C148 C149 1.401(14) . ? C149 H149 0.9500 . ? C149 C150 1.377(12) . ? C150 C151 1.486(12) . ? C151 H15A 0.9800 . ? C151 H15B 0.9800 . ? C151 H15C 0.9800 . ? C152 H15D 0.9900 . ? C152 H15E 0.9900 . ? C152 C153 1.487(13) . ? C152 Pd12 2.023(10) . ? C153 C154 1.398(16) . ? C153 C158 1.429(16) . ? C154 H154 0.9500 . ? C154 C155 1.368(17) . ? C155 H155 0.9500 . ? C155 C156 1.40(2) . ? C156 H156 0.9500 . ? C156 C157 1.393(18) . ? C157 H157 0.9500 . ? C157 C158 1.399(15) . ? C158 P10 1.788(11) . ? C159 C160 1.406(18) . ? C159 C164 1.39(2) . ? C159 P10 1.773(14) . ? C160 H160 0.9500 . ? C160 C161 1.38(2) . ? C161 H161 0.9500 . ? C161 C162 1.34(2) . ? C162 H162 0.9500 . ? C162 C163 1.37(2) . ? C163 H163 0.9500 . ? C163 C164 1.464(19) . ? C164 C165 1.53(2) . ? C165 H16A 0.9800 . ? C165 H16B 0.9800 . ? C165 H16C 0.9800 . ? C166 C167 1.45(2) . ? C166 C171 1.353(19) . ? C166 P10 1.875(14) . ? C167 H167 0.9500 . ? C167 C168 1.40(2) . ? C168 H168 0.9500 . ? C168 C169 1.42(2) . ? C169 H169 0.9500 . ? C169 C170 1.41(2) . ? C170 H170 0.9500 . ? C170 C171 1.43(2) . ? C171 C172 1.450(18) . ? C172 H17A 0.9800 . ? C172 H17B 0.9800 . ? C172 H17C 0.9800 . ? O5 H5A 1.0000 . ? O5 Pd7 2.123(5) . ? O5 Pd8 2.135(5) . ? O5 Pd9 2.137(5) . ? O6 P7 1.626(6) . ? O6 Pd7 2.152(5) . ? O6 Pd8 2.260(5) . ? O6 Pd9 2.213(5) . ? O7 P7 1.647(6) . ? O7 Pd10 2.238(5) . ? O7 Pd11 2.232(6) . ? O7 Pd12 2.141(5) . ? O8 H8 1.0000 . ? O8 Pd10 2.158(7) . ? O8 Pd11 2.150(6) . ? O8 Pd12 2.121(6) . ? P6 Pd7 2.201(2) . ? P8 Pd8 2.228(2) . ? P8 Pd10 2.223(2) . ? P9 Pd9 2.223(2) . ? P9 Pd11 2.233(2) . ? P10 Pd12 2.192(3) . ? Pd7 Pd8 3.0824(8) . ? Pd7 Pd9 3.0710(8) . ? Pd8 Pd9 2.9600(8) . ? Pd10 Pd11 2.9700(8) . ? Pd10 Pd12 3.0982(9) . ? Pd11 Pd12 3.1028(9) . ? C197 H19A 0.9900 . ? C197 H19B 0.9900 . ? C197 C198 1.51(2) . ? C197 O15 1.365(14) . ? C198 H19C 0.9900 . ? C198 H19D 0.9900 . ? C198 C199 1.39(2) . ? C199 H19E 0.9900 . ? C199 H19F 0.9900 . ? C199 C200 1.417(17) . ? C200 H20A 0.9900 . ? C200 H20B 0.9900 . ? C200 O15 1.413(15) . ? C173 H17D 0.9900 . ? C173 H17E 0.9900 . ? C173 C174 1.496(15) . ? C173 O9 1.425(11) . ? C174 H17F 0.9900 . ? C174 H17G 0.9900 . ? C174 C175 1.505(16) . ? C175 H17H 0.9900 . ? C175 H17I 0.9900 . ? C175 C176 1.525(14) . ? C176 H17J 0.9900 . ? C176 H17K 0.9900 . ? C176 O9 1.411(11) . ? C177 H17L 0.9900 . ? C177 H17M 0.9900 . ? C177 C178 1.489(18) . ? C177 O10 1.415(13) . ? C178 H17N 0.9900 . ? C178 H17O 0.9900 . ? C178 C179 1.42(2) . ? C179 H17P 0.9900 . ? C179 H17Q 0.9900 . ? C179 C180 1.495(16) . ? C180 H18A 0.9900 . ? C180 H18B 0.9900 . ? C180 O10 1.446(13) . ? C201 H20C 0.9900 . ? C201 H20D 0.9900 . ? C201 C202 1.46(2) . ? C201 O16 1.441(16) . ? C202 H20E 0.9900 . ? C202 H20F 0.9900 . ? C202 C203 1.47(2) . ? C203 H20G 0.9900 . ? C203 H20H 0.9900 . ? C203 C204 1.40(2) . ? C204 H20I 0.9900 . ? C204 H20J 0.9900 . ? C204 O16 1.363(18) . ? 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 178.5(10) . . . . ? C1 C2 C7 C6 -178.6(9) . . . . ? C1 C2 C7 P1 1.2(11) . . . . ? C2 C3 C4 C5 1.7(17) . . . . ? C2 C7 P1 C8 100.8(7) . . . . ? C2 C7 P1 C15 -147.8(7) . . . . ? C2 C7 P1 Pd1 -17.7(7) . . . . ? C3 C2 C7 C6 3.6(14) . . . . ? C3 C2 C7 P1 -176.6(8) . . . . ? C3 C4 C5 C6 0.8(16) . . . . ? C4 C5 C6 C7 -1.0(15) . . . . ? C5 C6 C7 C2 -1.2(14) . . . . ? C5 C6 C7 P1 179.0(7) . . . . ? C6 C7 P1 C8 -79.3(9) . . . . ? C6 C7 P1 C15 32.0(9) . . . . ? C6 C7 P1 Pd1 162.2(8) . . . . ? C7 C2 C3 C4 -3.8(15) . . . . ? C8 C9 C10 C11 -1.7(15) . . . . ? C9 C8 C13 C12 0.7(13) . . . . ? C9 C8 C13 C14 -178.9(9) . . . . ? C9 C8 P1 C7 -7.5(8) . . . . ? C9 C8 P1 C15 -117.4(7) . . . . ? C9 C8 P1 Pd1 106.6(7) . . . . ? C9 C10 C11 C12 1.5(16) . . . . ? C10 C11 C12 C13 -0.3(16) . . . . ? C11 C12 C13 C8 -0.9(15) . . . . ? C11 C12 C13 C14 178.7(10) . . . . ? C13 C8 C9 C10 0.6(13) . . . . ? C13 C8 P1 C7 179.6(7) . . . . ? C13 C8 P1 C15 69.8(8) . . . . ? C13 C8 P1 Pd1 -66.3(8) . . . . ? C15 C16 C17 C18 0.6(16) . . . . ? C16 C15 C20 C19 -2.0(13) . . . . ? C16 C15 C20 C21 176.9(9) . . . . ? C16 C15 P1 C7 -103.7(7) . . . . ? C16 C15 P1 C8 7.6(8) . . . . ? C16 C15 P1 Pd1 137.6(6) . . . . ? C16 C17 C18 C19 -1.9(17) . . . . ? C17 C18 C19 C20 1.1(17) . . . . ? C18 C19 C20 C15 0.8(15) . . . . ? C18 C19 C20 C21 -178.1(10) . . . . ? C20 C15 C16 C17 1.3(14) . . . . ? C20 C15 P1 C7 70.9(8) . . . . ? C20 C15 P1 C8 -177.9(7) . . . . ? C20 C15 P1 Pd1 -47.9(8) . . . . ? C24 C25 C26 C27 -177.2(10) . . . . ? C24 C25 C30 C29 177.5(9) . . . . ? C24 C25 C30 P3 -5.0(11) . . . . ? C25 C26 C27 C28 -2.2(18) . . . . ? C25 C30 P3 C31 128.8(7) . . . . ? C25 C30 P3 Pd2 3.2(7) . . . . ? C25 C30 P3 Pd4 -111.6(6) . . . . ? C26 C25 C30 C29 -2.2(14) . . . . ? C26 C25 C30 P3 175.3(8) . . . . ? C26 C27 C28 C29 1.5(18) . . . . ? C27 C28 C29 C30 -1.1(16) . . . . ? C28 C29 C30 C25 1.5(14) . . . . ? C28 C29 C30 P3 -175.7(8) . . . . ? C29 C30 P3 C31 -53.8(9) . . . . ? C29 C30 P3 Pd2 -179.4(8) . . . . ? C29 C30 P3 Pd4 65.8(9) . . . . ? C30 C25 C26 C27 2.5(16) . . . . ? C31 C32 C33 C34 1.6(18) . . . . ? C32 C31 C36 C35 -0.4(15) . . . . ? C32 C31 C36 C37 178.8(11) . . . . ? C32 C31 P3 C30 117.3(7) . . . . ? C32 C31 P3 Pd2 -127.9(7) . . . . ? C32 C31 P3 Pd4 -10.6(8) . . . . ? C32 C33 C34 C35 -2(2) . . . . ? C33 C34 C35 C36 1(2) . . . . ? C34 C35 C36 C31 0.4(19) . . . . ? C34 C35 C36 C37 -178.8(13) . . . . ? C36 C31 C32 C33 -0.6(15) . . . . ? C36 C31 P3 C30 -63.5(8) . . . . ? C36 C31 P3 Pd2 51.4(9) . . . . ? C36 C31 P3 Pd4 168.7(7) . . . . ? C38 C39 C40 C41 -0.9(15) . . . . ? C39 C38 C43 C42 -1.2(13) . . . . ? C39 C38 C43 C44 178.9(8) . . . . ? C39 C40 C41 C42 0.6(16) . . . . ? C40 C41 C42 C43 -0.7(15) . . . . ? C41 C42 C43 C38 1.0(14) . . . . ? C41 C42 C43 C44 -179.1(9) . . . . ? C43 C38 C39 C40 1.2(13) . . . . ? C45 C46 C47 C48 -178.0(8) . . . . ? C45 C46 C51 C50 179.4(7) . . . . ? C45 C46 C51 P4 2.7(9) . . . . ? C46 C47 C48 C49 -2.7(13) . . . . ? C46 C51 P4 C52 119.8(6) . . . . ? C46 C51 P4 Pd3 -118.2(5) . . . . ? C46 C51 P4 Pd5 -1.9(6) . . . . ? C47 C46 C51 C50 0.1(12) . . . . ? C47 C46 C51 P4 -176.5(6) . . . . ? C47 C48 C49 C50 2.9(13) . . . . ? C48 C49 C50 C51 -1.5(12) . . . . ? C49 C50 C51 C46 0.1(12) . . . . ? C49 C50 C51 P4 176.2(6) . . . . ? C50 C51 P4 C52 -56.6(7) . . . . ? C50 C51 P4 Pd3 65.4(8) . . . . ? C50 C51 P4 Pd5 -178.3(6) . . . . ? C51 C46 C47 C48 1.2(12) . . . . ? C52 C53 C54 C55 -1.7(15) . . . . ? C53 C52 C57 C56 0.0(11) . . . . ? C53 C52 C57 C58 177.5(8) . . . . ? C53 C52 P4 C51 108.5(7) . . . . ? C53 C52 P4 Pd3 -22.2(7) . . . . ? C53 C52 P4 Pd5 -140.0(6) . . . . ? C53 C54 C55 C56 0.7(15) . . . . ? C54 C55 C56 C57 0.8(15) . . . . ? C55 C56 C57 C52 -1.1(13) . . . . ? C55 C56 C57 C58 -178.6(9) . . . . ? C57 C52 C53 C54 1.4(13) . . . . ? C57 C52 P4 C51 -72.6(7) . . . . ? C57 C52 P4 Pd3 156.8(6) . . . . ? C57 C52 P4 Pd5 39.0(7) . . . . ? C59 C60 C61 C62 0.1(14) . . . . ? C60 C59 C64 C63 -0.7(13) . . . . ? C60 C59 C64 C65 -179.2(8) . . . . ? C60 C61 C62 C63 0.2(14) . . . . ? C61 C62 C63 C64 -0.8(15) . . . . ? C62 C63 C64 C59 1.1(14) . . . . ? C62 C63 C64 C65 179.6(9) . . . . ? C64 C59 C60 C61 0.1(13) . . . . ? C66 C67 C68 C69 -177.5(9) . . . . ? C66 C67 C72 C71 -178.9(8) . . . . ? C66 C67 C72 P5 2.0(10) . . . . ? C67 C68 C69 C70 -3.0(15) . . . . ? C67 C72 P5 C73 154.0(6) . . . . ? C67 C72 P5 C80 -93.0(7) . . . . ? C67 C72 P5 Pd6 20.7(7) . . . . ? C68 C67 C72 C71 2.3(13) . . . . ? C68 C67 C72 P5 -176.8(7) . . . . ? C68 C69 C70 C71 1.4(14) . . . . ? C69 C70 C71 C72 1.9(13) . . . . ? C70 C71 C72 C67 -3.9(12) . . . . ? C70 C71 C72 P5 175.1(6) . . . . ? C71 C72 P5 C73 -25.0(8) . . . . ? C71 C72 P5 C80 87.9(8) . . . . ? C71 C72 P5 Pd6 -158.4(7) . . . . ? C72 C67 C68 C69 1.2(14) . . . . ? C73 C74 C75 C76 -0.5(17) . . . . ? C74 C73 C78 C77 1.0(13) . . . . ? C74 C73 C78 C79 -176.6(8) . . . . ? C74 C73 P5 C72 91.5(8) . . . . ? C74 C73 P5 C80 -22.1(8) . . . . ? C74 C73 P5 Pd6 -150.2(6) . . . . ? C74 C75 C76 C77 0.0(17) . . . . ? C75 C76 C77 C78 1.0(16) . . . . ? C76 C77 C78 C73 -1.5(14) . . . . ? C76 C77 C78 C79 176.2(9) . . . . ? C78 C73 C74 C75 0.0(15) . . . . ? C78 C73 P5 C72 -84.5(8) . . . . ? C78 C73 P5 C80 161.9(7) . . . . ? C78 C73 P5 Pd6 33.8(9) . . . . ? C80 C81 C82 C83 0.6(14) . . . . ? C81 C80 C85 C84 -1.5(12) . . . . ? C81 C80 C85 C86 176.4(8) . . . . ? C81 C80 P5 C72 16.5(8) . . . . ? C81 C80 P5 C73 127.4(7) . . . . ? C81 C80 P5 Pd6 -94.2(7) . . . . ? C81 C82 C83 C84 -0.4(16) . . . . ? C82 C83 C84 C85 -0.8(16) . . . . ? C83 C84 C85 C80 1.8(14) . . . . ? C83 C84 C85 C86 -176.2(9) . . . . ? C85 C80 C81 C82 0.4(13) . . . . ? C85 C80 P5 C72 -172.5(7) . . . . ? C85 C80 P5 C73 -61.6(7) . . . . ? C85 C80 P5 Pd6 76.7(7) . . . . ? P1 C8 C9 C10 -172.6(7) . . . . ? P1 C8 C13 C12 173.5(7) . . . . ? P1 C8 C13 C14 -6.0(12) . . . . ? P1 C15 C16 C17 175.9(8) . . . . ? P1 C15 C20 C19 -176.6(7) . . . . ? P1 C15 C20 C21 2.3(12) . . . . ? P3 C31 C32 C33 178.7(8) . . . . ? P3 C31 C36 C35 -179.6(8) . . . . ? P3 C31 C36 C37 -0.4(15) . . . . ? P4 C52 C53 C54 -179.6(7) . . . . ? P4 C52 C57 C56 -178.9(6) . . . . ? P4 C52 C57 C58 -1.4(11) . . . . ? P5 C73 C74 C75 -176.1(8) . . . . ? P5 C73 C78 C77 176.9(7) . . . . ? P5 C73 C78 C79 -0.7(12) . . . . ? P5 C80 C81 C82 171.4(7) . . . . ? P5 C80 C85 C84 -172.3(7) . . . . ? P5 C80 C85 C86 5.6(12) . . . . ? Pd1 C1 C2 C3 -163.4(8) . . . . ? Pd1 C1 C2 C7 18.9(12) . . . . ? Pd1 O2 P2 C22 53.0(5) . . . . ? Pd1 O2 P2 C23 -67.9(5) . . . . ? Pd1 O2 P2 O3 172.6(3) . . . . ? Pd2 C24 C25 C26 -175.7(8) . . . . ? Pd2 C24 C25 C30 4.6(12) . . . . ? Pd2 O2 P2 C22 -67.0(4) . . . . ? Pd2 O2 P2 C23 172.1(4) . . . . ? Pd2 O2 P2 O3 52.6(4) . . . . ? Pd3 C38 C39 C40 -174.1(7) . . . . ? Pd3 C38 C43 C42 174.1(7) . . . . ? Pd3 C38 C43 C44 -5.8(11) . . . . ? Pd3 O2 P2 C22 -176.9(4) . . . . ? Pd3 O2 P2 C23 62.1(5) . . . . ? Pd3 O2 P2 O3 -57.3(4) . . . . ? Pd4 C59 C60 C61 -174.9(7) . . . . ? Pd4 C59 C64 C63 174.2(7) . . . . ? Pd4 C59 C64 C65 -4.3(11) . . . . ? Pd4 O3 P2 C22 67.5(5) . . . . ? Pd4 O3 P2 C23 -171.9(4) . . . . ? Pd4 O3 P2 O2 -52.3(4) . . . . ? Pd5 C45 C46 C47 176.9(6) . . . . ? Pd5 C45 C46 C51 -2.4(10) . . . . ? Pd5 O3 P2 C22 175.7(3) . . . . ? Pd5 O3 P2 C23 -63.7(4) . . . . ? Pd5 O3 P2 O2 55.9(4) . . . . ? Pd6 C66 C67 C68 150.7(8) . . . . ? Pd6 C66 C67 C72 -28.0(11) . . . . ? Pd6 O3 P2 C22 -63.7(5) . . . . ? Pd6 O3 P2 C23 56.9(5) . . . . ? Pd6 O3 P2 O2 176.5(3) . . . . ? C87 C88 C89 C90 -179.1(9) . . . . ? C87 C88 C93 C92 178.2(8) . . . . ? C87 C88 C93 P6 -2.7(10) . . . . ? C88 C89 C90 C91 -0.3(14) . . . . ? C88 C93 P6 C94 97.4(6) . . . . ? C88 C93 P6 C101 -149.5(6) . . . . ? C88 C93 P6 Pd7 -19.3(6) . . . . ? C89 C88 C93 C92 -1.1(12) . . . . ? C89 C88 C93 P6 178.1(7) . . . . ? C89 C90 C91 C92 1.4(14) . . . . ? C90 C91 C92 C93 -2.3(13) . . . . ? C91 C92 C93 C88 2.2(12) . . . . ? C91 C92 C93 P6 -176.8(6) . . . . ? C92 C93 P6 C94 -83.5(8) . . . . ? C92 C93 P6 C101 29.6(8) . . . . ? C92 C93 P6 Pd7 159.8(7) . . . . ? C93 C88 C89 C90 0.2(13) . . . . ? C94 C95 C96 C97 0.2(14) . . . . ? C95 C94 C99 C98 2.1(13) . . . . ? C95 C94 C99 C100 -179.8(8) . . . . ? C95 C94 P6 C93 -10.8(8) . . . . ? C95 C94 P6 C101 -121.5(7) . . . . ? C95 C94 P6 Pd7 101.5(7) . . . . ? C95 C96 C97 C98 0.8(15) . . . . ? C96 C97 C98 C99 -0.3(16) . . . . ? C97 C98 C99 C94 -1.1(15) . . . . ? C97 C98 C99 C100 -179.2(10) . . . . ? C99 C94 C95 C96 -1.6(13) . . . . ? C99 C94 P6 C93 178.0(7) . . . . ? C99 C94 P6 C101 67.3(8) . . . . ? C99 C94 P6 Pd7 -69.7(7) . . . . ? C101 C102 C103 C104 2.4(19) . . . . ? C102 C101 C106 C105 0.7(14) . . . . ? C102 C101 C106 C107 178.8(9) . . . . ? C102 C101 P6 C93 -97.2(8) . . . . ? C102 C101 P6 C94 14.7(9) . . . . ? C102 C101 P6 Pd7 145.0(7) . . . . ? C102 C103 C104 C105 -2(2) . . . . ? C103 C104 C105 C106 0.2(18) . . . . ? C104 C105 C106 C101 0.2(15) . . . . ? C104 C105 C106 C107 -178.0(10) . . . . ? C106 C101 C102 C103 -2.0(16) . . . . ? C106 C101 P6 C93 80.6(8) . . . . ? C106 C101 P6 C94 -167.5(7) . . . . ? C106 C101 P6 Pd7 -37.2(9) . . . . ? C110 C111 C112 C113 1.0(15) . . . . ? C111 C110 C115 C114 -0.5(13) . . . . ? C111 C110 C115 C116 -179.9(8) . . . . ? C111 C112 C113 C114 -1.4(15) . . . . ? C112 C113 C114 C115 0.8(15) . . . . ? C113 C114 C115 C110 0.1(13) . . . . ? C113 C114 C115 C116 179.5(8) . . . . ? C115 C110 C111 C112 -0.1(13) . . . . ? C117 C118 C119 C120 179.2(8) . . . . ? C117 C118 C123 C122 -180.0(8) . . . . ? C117 C118 C123 P9 -3.0(10) . . . . ? C118 C119 C120 C121 1.0(13) . . . . ? C118 C123 P9 C124 -121.0(6) . . . . ? C118 C123 P9 Pd9 2.4(6) . . . . ? C118 C123 P9 Pd11 118.9(6) . . . . ? C119 C118 C123 C122 0.5(12) . . . . ? C119 C118 C123 P9 177.5(6) . . . . ? C119 C120 C121 C122 0.2(13) . . . . ? C120 C121 C122 C123 -1.0(13) . . . . ? C121 C122 C123 C118 0.6(13) . . . . ? C121 C122 C123 P9 -175.9(7) . . . . ? C122 C123 P9 C124 55.8(8) . . . . ? C122 C123 P9 Pd9 179.1(7) . . . . ? C122 C123 P9 Pd11 -64.3(8) . . . . ? C123 C118 C119 C120 -1.3(12) . . . . ? C124 C125 C126 C127 -0.5(15) . . . . ? C125 C124 C129 C128 -1.5(13) . . . . ? C125 C124 C129 C130 179.4(8) . . . . ? C125 C124 P9 C123 -104.7(7) . . . . ? C125 C124 P9 Pd9 142.4(6) . . . . ? C125 C124 P9 Pd11 25.1(7) . . . . ? C125 C126 C127 C128 -1.4(16) . . . . ? C126 C127 C128 C129 1.8(16) . . . . ? C127 C128 C129 C124 -0.3(14) . . . . ? C127 C128 C129 C130 178.8(9) . . . . ? C129 C124 C125 C126 1.9(13) . . . . ? C129 C124 P9 C123 75.3(8) . . . . ? C129 C124 P9 Pd9 -37.6(8) . . . . ? C129 C124 P9 Pd11 -154.8(7) . . . . ? C131 C132 C133 C134 176.6(9) . . . . ? C131 C132 C137 C136 -176.2(8) . . . . ? C131 C132 C137 P8 7.6(10) . . . . ? C132 C133 C134 C135 1.1(15) . . . . ? C132 C137 P8 C138 -128.3(7) . . . . ? C132 C137 P8 Pd8 110.9(6) . . . . ? C132 C137 P8 Pd10 -3.6(7) . . . . ? C133 C132 C137 C136 2.8(13) . . . . ? C133 C132 C137 P8 -173.5(7) . . . . ? C133 C134 C135 C136 -0.5(15) . . . . ? C134 C135 C136 C137 0.9(13) . . . . ? C135 C136 C137 C132 -2.1(13) . . . . ? C135 C136 C137 P8 173.7(7) . . . . ? C136 C137 P8 C138 55.7(8) . . . . ? C136 C137 P8 Pd8 -65.2(8) . . . . ? C136 C137 P8 Pd10 -179.7(7) . . . . ? C137 C132 C133 C134 -2.3(14) . . . . ? C138 C139 C140 C141 1.5(16) . . . . ? C139 C138 C143 C142 -0.2(13) . . . . ? C139 C138 C143 C144 -179.7(10) . . . . ? C139 C138 P8 C137 -114.3(7) . . . . ? C139 C138 P8 Pd8 14.1(8) . . . . ? C139 C138 P8 Pd10 131.2(6) . . . . ? C139 C140 C141 C142 -1.6(18) . . . . ? C140 C141 C142 C143 1(2) . . . . ? C141 C142 C143 C138 0.1(17) . . . . ? C141 C142 C143 C144 179.6(12) . . . . ? C143 C138 C139 C140 -0.6(14) . . . . ? C143 C138 P8 C137 67.6(8) . . . . ? C143 C138 P8 Pd8 -164.0(7) . . . . ? C143 C138 P8 Pd10 -46.9(8) . . . . ? C145 C146 C147 C148 2.8(15) . . . . ? C146 C145 C150 C149 1.2(12) . . . . ? C146 C145 C150 C151 179.6(8) . . . . ? C146 C147 C148 C149 -2.6(15) . . . . ? C147 C148 C149 C150 1.7(15) . . . . ? C148 C149 C150 C145 -1.0(14) . . . . ? C148 C149 C150 C151 -179.5(9) . . . . ? C150 C145 C146 C147 -2.0(13) . . . . ? C152 C153 C154 C155 -175.9(15) . . . . ? C152 C153 C158 C157 174.0(12) . . . . ? C152 C153 C158 P10 -7.9(15) . . . . ? C153 C154 C155 C156 1(3) . . . . ? C153 C158 P10 C159 147.7(10) . . . . ? C153 C158 P10 C166 -99.1(10) . . . . ? C153 C158 P10 Pd12 18.4(10) . . . . ? C154 C153 C158 C157 -2(2) . . . . ? C154 C153 C158 P10 176.5(11) . . . . ? C154 C155 C156 C157 1(3) . . . . ? C155 C156 C157 C158 -3(3) . . . . ? C156 C157 C158 C153 4(2) . . . . ? C156 C157 C158 P10 -174.1(12) . . . . ? C157 C158 P10 C159 -34.4(14) . . . . ? C157 C158 P10 C166 78.8(14) . . . . ? C157 C158 P10 Pd12 -163.6(12) . . . . ? C158 C153 C154 C155 -1(2) . . . . ? C159 C160 C161 C162 -5(2) . . . . ? C160 C159 C164 C163 0.1(18) . . . . ? C160 C159 C164 C165 -176.6(12) . . . . ? C160 C159 P10 C158 107.3(11) . . . . ? C160 C159 P10 C166 -2.0(13) . . . . ? C160 C159 P10 Pd12 -133.6(10) . . . . ? C160 C161 C162 C163 9(3) . . . . ? C161 C162 C163 C164 -8(3) . . . . ? C162 C163 C164 C159 3.0(19) . . . . ? C162 C163 C164 C165 179.7(13) . . . . ? C164 C159 C160 C161 1(2) . . . . ? C164 C159 P10 C158 -74.2(11) . . . . ? C164 C159 P10 C166 176.6(10) . . . . ? C164 C159 P10 Pd12 45.0(12) . . . . ? C166 C167 C168 C169 4(3) . . . . ? C167 C166 C171 C170 -1(3) . . . . ? C167 C166 C171 C172 175.9(15) . . . . ? C167 C166 P10 C158 0.5(16) . . . . ? C167 C166 P10 C159 110.7(15) . . . . ? C167 C166 P10 Pd12 -112.7(14) . . . . ? C167 C168 C169 C170 -5(3) . . . . ? C168 C169 C170 C171 2(3) . . . . ? C169 C170 C171 C166 1(3) . . . . ? C169 C170 C171 C172 -176.5(17) . . . . ? C171 C166 C167 C168 -1(3) . . . . ? C171 C166 P10 C158 172.5(14) . . . . ? C171 C166 P10 C159 -77.3(15) . . . . ? C171 C166 P10 Pd12 59.3(16) . . . . ? P6 C94 C95 C96 -172.9(7) . . . . ? P6 C94 C99 C98 173.2(7) . . . . ? P6 C94 C99 C100 -8.7(12) . . . . ? P6 C101 C102 C103 175.8(9) . . . . ? P6 C101 C106 C105 -177.0(7) . . . . ? P6 C101 C106 C107 1.1(12) . . . . ? P8 C138 C139 C140 -178.7(8) . . . . ? P8 C138 C143 C142 177.9(7) . . . . ? P8 C138 C143 C144 -1.6(14) . . . . ? P9 C124 C125 C126 -178.1(7) . . . . ? P9 C124 C129 C128 178.5(7) . . . . ? P9 C124 C129 C130 -0.6(12) . . . . ? P10 C159 C160 C161 179.6(12) . . . . ? P10 C159 C164 C163 -178.5(9) . . . . ? P10 C159 C164 C165 4.8(17) . . . . ? P10 C166 C167 C168 170.8(17) . . . . ? P10 C166 C171 C170 -173.4(13) . . . . ? P10 C166 C171 C172 4(2) . . . . ? Pd7 C87 C88 C89 -153.9(7) . . . . ? Pd7 C87 C88 C93 26.9(11) . . . . ? Pd7 O6 P7 C108 63.6(5) . . . . ? Pd7 O6 P7 C109 -57.2(5) . . . . ? Pd7 O6 P7 O7 -176.1(3) . . . . ? Pd8 C110 C111 C112 176.3(7) . . . . ? Pd8 C110 C115 C114 -176.7(6) . . . . ? Pd8 C110 C115 C116 3.9(11) . . . . ? Pd8 O6 P7 C108 -66.6(5) . . . . ? Pd8 O6 P7 C109 172.7(4) . . . . ? Pd8 O6 P7 O7 53.7(4) . . . . ? Pd9 C117 C118 C119 -178.2(6) . . . . ? Pd9 C117 C118 C123 2.3(10) . . . . ? Pd9 O6 P7 C108 -176.0(4) . . . . ? Pd9 O6 P7 C109 63.2(5) . . . . ? Pd9 O6 P7 O7 -55.7(4) . . . . ? Pd10 C131 C132 C133 172.6(7) . . . . ? Pd10 C131 C132 C137 -8.5(11) . . . . ? Pd10 O7 P7 C108 67.0(4) . . . . ? Pd10 O7 P7 C109 -172.6(4) . . . . ? Pd10 O7 P7 O6 -53.9(4) . . . . ? Pd11 C145 C146 C147 171.2(7) . . . . ? Pd11 C145 C150 C149 -172.1(7) . . . . ? Pd11 C145 C150 C151 6.4(11) . . . . ? Pd11 O7 P7 C108 174.8(4) . . . . ? Pd11 O7 P7 C109 -64.9(5) . . . . ? Pd11 O7 P7 O6 53.9(4) . . . . ? Pd12 C152 C153 C154 166.9(12) . . . . ? Pd12 C152 C153 C158 -8.4(16) . . . . ? Pd12 O7 P7 C108 -53.2(5) . . . . ? Pd12 O7 P7 C109 67.2(5) . . . . ? Pd12 O7 P7 O6 -174.1(3) . . . . ? C197 C198 C199 C200 3(2) . . . . ? C198 C197 O15 C200 -30.3(19) . . . . ? C198 C199 C200 O15 -22(2) . . . . ? C199 C200 O15 C197 34.2(19) . . . . ? O15 C197 C198 C199 18(2) . . . . ? C173 C174 C175 C176 17.0(14) . . . . ? C174 C173 O9 C176 -30.3(12) . . . . ? C174 C175 C176 O9 -35.4(12) . . . . ? C175 C176 O9 C173 41.6(11) . . . . ? O9 C173 C174 C175 6.6(14) . . . . ? C177 C178 C179 C180 11.9(18) . . . . ? C178 C177 O10 C180 22.1(15) . . . . ? C178 C179 C180 O10 1.2(16) . . . . ? C179 C180 O10 C177 -14.6(13) . . . . ? O10 C177 C178 C179 -21.3(18) . . . . ? C201 C202 C203 C204 27(2) . . . . ? C202 C201 O16 C204 18(2) . . . . ? C202 C203 C204 O16 -17(3) . . . . ? C203 C204 O16 C201 0(3) . . . . ? O16 C201 C202 C203 -30(2) . . . . ? 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 0.0000 -0.9999 -0.9997 0.0602 0.0513 -0.0218 -0.0000 0.9999 0.9997 -0.0602 -0.0513 0.0218 1.0001 0.9999 -1.0007 0.0146 -0.0144 0.1390 -1.0000 0.0001 -0.9999 -0.0689 0.0798 -0.0278 1.0000 0.9998 0.9995 0.0107 -0.0922 0.0794 1.0001 0.9998 -0.0006 0.0127 -0.0533 0.1092 -1.0001 -0.9998 0.0006 -0.0127 0.0533 -0.1092 -0.0000 -0.9999 1.0006 0.0562 -0.0265 -0.0814 -0.0000 -0.0000 1.0001 -0.0020 -0.0389 -0.0298 0.0001 -0.9999 -1.9998 0.0621 0.0901 0.0080 -0.0000 1.9998 0.9992 -0.1183 -0.0637 0.0734 -0.9999 0.0002 -5.0004 -0.0611 0.2353 0.0914 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 0.309 -0.580 0.231 947.2 194.1 ? 2 -0.309 0.580 0.769 947.2 193.9 ?