#------------------------------------------------------------------------------ #$Date: 2019-12-14 04:48:16 +0200 (Sat, 14 Dec 2019) $ #$Revision: 245179 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/12/56/7125652.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_7125652 loop_ _publ_author_name 'Fink, Daniel' 'Orth, Nicole' 'Linseis, Michael' 'Ivanovi\'c-Burmazovi\'c, Ivana' 'Winter, Rainer' _publ_section_title ; Ring Size Matters: Supramolecular Isomerism in Self-Assembled Redox-Active Tetra- and Hexaruthenium Macrocycles ; _journal_name_full 'Chemical Communications' _journal_paper_doi 10.1039/C9CC09307A _journal_year 2020 _chemical_formula_moiety 'C156 H276 O21 P12 Ru6 S3, 6(C6 H6)' _chemical_formula_sum 'C192 H312 O21 P12 Ru6 S3' _chemical_formula_weight 4030.64 _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 2019-10-25 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2019-10-27 deposited with the CCDC. 2019-12-13 downloaded from the CCDC. ; _cell_angle_alpha 63.0890(10) _cell_angle_beta 83.8960(10) _cell_angle_gamma 71.9420(10) _cell_formula_units_Z 2 _cell_length_a 23.3486(4) _cell_length_b 24.9671(5) _cell_length_c 25.2132(5) _cell_measurement_reflns_used 42837 _cell_measurement_temperature 100 _cell_measurement_theta_max 28.05 _cell_measurement_theta_min 1.66 _cell_volume 12450.7(4) _computing_cell_refinement ; X-Area Recipe 1.33.0.0 (STOE, 2015) ; _computing_data_collection ; X-Area WinXpose 2.0.22.0 (STOE, 2016) ; _computing_data_reduction ; X-Area Integrate 1.74.2.0 (STOE, 2018) X-Area LANA 1.75.3.0 (STOE, 2018) ; _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100(3) _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_detector_type 'STOE Imaging Plate' _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_details ; 204 frames, detector distance = 80 mm ; _diffrn_measurement_device '2-circle diffractometer' _diffrn_measurement_device_type 'STOE IPDS 2T' _diffrn_measurement_method 'rotation method, \w scans' _diffrn_radiation_collimation '0.5 mm diameter, monocapillary' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_polarisn_norm 0 _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0704 _diffrn_reflns_av_unetI/netI 0.0942 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 92182 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.250 _diffrn_reflns_theta_min 2.290 _diffrn_source 'Sealed Mo X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_current 40 _diffrn_source_power 2.000 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 0.505 _exptl_absorpt_correction_T_max 0.9097 _exptl_absorpt_correction_T_min 0.8320 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; STOE LANA, absorption correction by scaling of reflection intensities. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different absorption corrections on the model structure of tetrakis(\m~2~-acetato)- diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140. Afterwards a spherical absorption correction was performed within STOE LANA. ; _exptl_crystal_colour orange _exptl_crystal_colour_primary orange _exptl_crystal_density_diffrn 1.075 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 4248 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.865 _refine_diff_density_min -1.079 _refine_diff_density_rms 0.090 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2121 _refine_ls_number_reflns 49773 _refine_ls_number_restraints 208 _refine_ls_restrained_S_all 1.052 _refine_ls_R_factor_all 0.1399 _refine_ls_R_factor_gt 0.0848 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1227P)^2^+12.8469P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2212 _refine_ls_wR_factor_ref 0.2541 _reflns_Friedel_coverage 0.000 _reflns_number_gt 27832 _reflns_number_total 49773 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9cc09307a2.cif _cod_data_source_block dfbw26-3 _cod_database_code 7125652 _shelx_shelxl_version_number 2018/3 _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 0.951 _shelx_estimated_absorpt_t_min 0.824 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances H10r-H11a -2.4 with sigma of 0.02 H10p-H11a -2.4 with sigma of 0.02 3. Uiso/Uaniso restraints and constraints Uanis(C76) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C105) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 4. Rigid body (RIGU) restrains C186, C185, C184, C183, C182, C181 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C189, C190, C191, C192, C187, C188 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003 C164, C165, C166, C167, C168, C163 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C188, C189, C190, C191, C192, C187 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C184, C183, C182, C181, C186, C185 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C56, C55, C57 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 C93, C91, C92 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C66, C64, C65 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 C105, C103, C104 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 C99, C97, C98 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 C86, C85, C87 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 C81, C79, C80 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002 5.a Ternary CH refined with riding coordinates: C151(H151), C148(H148), C142(H142), C154(H154), C130(H130), C124(H124), C70(H70), C133(H133), C94(H94), C136(H136), C109(H109), C73(H73), C97(H97), C121(H121), C127(H127), C67(H67), C82(H82), C100(H100), C88(H88), C64(H64), C106(H106), C112(H112), C49(H49), C85(H85), C91(H91), C58(H58), C52(H52), C79(H79), C115(H115), C55(H55), C139(H139), C145(H145), C61(H61), C118(H118), C76(H76), C103(H103) 5.b Aromatic/amide H refined with riding coordinates: C28(H28), C27(H27), C24(H24), C23(H23), C21(H21), C20(H20), C18(H18), C17(H17), C40(H40), C39(H39), C16(H16), C15(H15), C13(H13), C12(H12), C10(H10), C9(H9), C34(H34), C33(H33), C8(H8), C7(H7), C5(H5), C4(H4), C2(H2), C1(H1), C168(H168), C163(H163), C164(H164), C165(H165), C166(H166), C167(H167), C181(H181), C182(H182), C183(H183), C184(H184), C185(H185), C186(H186), C172(H172), C171(H171), C170(H170), C169(H169), C174(H174), C173(H173), C190(H190), C189(H189), C188(H188), C187(H187), C192(H192), C191(H191), C158(H158), C159(H159), C160(H160), C161(H161), C162(H162), C157(H157), C175(H175), C176(H176), C177(H177), C178(H178), C179(H179), C180(H180) 5.c Fitted hexagon refined as free rotating group: C168(C163,C164,C165,C166,C167), C181(C182,C183,C184,C185,C186), C172(C171, C170,C169,C174,C173), C190(C189,C188,C187,C192,C191), C175(C176,C177,C178,C179, C180) 5.d Idealised Me refined as rotating group: C141(H14a,H14b,H14c), C143(H14d,H14e,H14f), C144(H14g,H14h,H14i), C156(H15a, H15b,H15c), C155(H15d,H15e,H15f), C72(H72a,H72b,H72c), C147(H14j,H14k,H14l), C126(H12c,H12a,H12b), C83(H83a,H83b,H83c), C131(H13a,H13b,H13c), C123(H12d, H12e,H12f), C149(H14m,H14n,H14o), C152(H15g,H15h,H15i), C128(H12g,H12h,H12i), C132(H13d,H13e,H13f), C122(H12j,H12k,H12l), C135(H13g,H13h,H13i), C95(H95a, H95b,H95c), C110(H11a,H11b,H11c), C146(H14p,H14q,H14r), C71(H71a,H71b,H71c), C69(H69a,H69b,H69c), C111(H11d,H11e,H11f), C114(H11g,H11h,H11i), C101(H10a, H10b,H10c), C98(H98a,H98b,H98c), C63(H63a,H63b,H63c), C86(H86a,H86b,H86c), C90(H90a,H90b,H90c), C99(H99a,H99b,H99c), C108(H10d,H10e,H10f), C134(H13j,H13k, H13l), C107(H10g,H10h,H10i), C96(H96a,H96b,H96c), C59(H59a,H59b,H59c), C56(H56a,H56b,H56c), C93(H93a,H93b,H93c), C87(H87a,H87b,H87c), C54(H54a,H54b, H54c), C53(H53a,H53b,H53c), C51(H51a,H51b,H51c), C81(H81a,H81b,H81c), C120(H12m,H12n,H12o), C116(H11j,H11k,H11l), C117(H11m,H11n,H11o), C57(H57a, H57b,H57c), C50(H50a,H50b,H50c), C153(H15j,H15k,H15l), C150(H15m,H15n,H15o), C140(H14s,H14t,H14u), C75(H75a,H75b,H75c), C125(H12p,H12q,H12r), C129(H12s, H12t,H12u), C137(H13m,H13n,H13o), C138(H13p,H13q,H13r), C74(H74a,H74b,H74c), C92(H92a,H92b,H92c), C68(H68a,H68b,H68c), C102(H10j,H10k,H10l), C62(H62a,H62b, H62c), C89(H89a,H89b,H89c), C119(H11p,H11q,H11r), C60(H60a,H60b,H60c), C66(H66a,H66b,H66c), C84(H84a,H84b,H84c), C65(H65a,H65b,H65c), C80(H80a,H80b, H80c), C113(H11s,H11t,H11u), C78(H78a,H78b,H78c), C77(H77a,H77b,H77c), C105(H10m,H10n,H10o), C104(H10p,H10q,H10r) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL dfbw26-3_a.res in P-1 dfbw26-3.res created by SHELXL-2018/3 at 10:40:04 on 25-Oct-2019 REM Old TITL DFBW26-3 REM SHELXT solution in P-1: R1 0.225, Rweak 0.022, Alpha 0.100 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C196 O39 S13 Ru6 P7 CELL 0.71073 23.3486 24.9671 25.2132 63.089 83.896 71.942 ZERR 2 0.0004 0.0005 0.0005 0.001 0.001 0.001 LATT 1 SFAC C H O P Ru S UNIT 384 624 42 24 12 6 DFIX -2.4 H10r H11a DFIX -2.4 H10p H11a RIGU 0.001 0.001 C186 C185 C184 C183 C182 C181 RIGU 0.003 0.003 C189 C190 C191 C192 C187 C188 RIGU 0.001 0.001 C164 C165 C166 C167 C168 C163 RIGU 0.001 0.001 C188 C189 C190 C191 C192 C187 RIGU 0.001 0.001 C184 C183 C182 C181 C186 C185 RIGU 0.002 0.002 C56 C55 C57 RIGU 0.001 0.001 C93 C91 C92 RIGU 0.002 0.002 C66 C64 C65 RIGU 0.002 0.002 C105 C103 C104 RIGU 0.001 0.001 C99 C97 C98 RIGU 0.002 0.002 C86 C85 C87 RIGU 0.002 0.002 C81 C79 C80 ISOR 0.01 0.02 C76 C78 C77 ISOR 0.01 0.02 C105 C103 C104 L.S. 20 PLAN 463 SIZE 0.1 0.15 0.4 TEMP -173(3) BOND list 4 ABIN fmap 2 acta OMIT -1 2 4 OMIT -2 -2 2 OMIT 3 2 1 REM REM REM WGHT 0.122700 12.846900 SWAT 0.317933 0.1221 FVAR 0.14092 RU6 5 0.644081 0.934003 0.356942 11.00000 0.04376 0.04985 = 0.04605 -0.01992 -0.00043 -0.01728 RU5 5 0.742232 0.723818 0.780188 11.00000 0.05109 0.04903 = 0.04924 -0.01801 -0.00242 -0.01408 RU3 5 0.862262 0.063727 0.748281 11.00000 0.04436 0.05889 = 0.06286 -0.02961 -0.00506 -0.01145 RU2 5 0.766311 0.268778 0.336054 11.00000 0.06656 0.05685 = 0.05507 -0.02601 0.01162 -0.02892 RU4 5 0.880842 0.270693 0.988493 11.00000 0.06727 0.04797 = 0.05745 -0.02041 -0.01318 -0.00980 RU1 5 0.604129 0.712673 0.147257 11.00000 0.05701 0.06305 = 0.06436 -0.03594 -0.00533 -0.01077 S2 6 0.888929 0.108652 0.920238 11.00000 0.08715 0.04871 = 0.06041 -0.02083 -0.01489 -0.01002 S1 6 0.669077 0.488530 0.184263 11.00000 0.09989 0.06221 = 0.05568 -0.03013 -0.00064 -0.02689 S3 6 0.686538 0.888401 0.566926 11.00000 0.05302 0.04814 = 0.05126 -0.02138 -0.00150 -0.01737 P10 4 0.844170 0.727951 0.769436 11.00000 0.05250 0.05545 = 0.06428 -0.02670 -0.00055 -0.01894 P9 4 0.642832 0.709147 0.794737 11.00000 0.05176 0.05766 = 0.05640 -0.01570 -0.00217 -0.01563 P6 4 0.961168 0.072748 0.714775 11.00000 0.04423 0.07547 = 0.06417 -0.02595 -0.00312 -0.01232 P3 4 0.672848 0.247070 0.371060 11.00000 0.06435 0.06535 = 0.05618 -0.02477 0.00778 -0.03003 P2 4 0.695709 0.724515 0.098718 11.00000 0.06394 0.08267 = 0.06997 -0.04431 0.00990 -0.02718 P5 4 0.761560 0.057670 0.776441 11.00000 0.04595 0.08627 = 0.07850 -0.04386 0.00403 -0.01588 P7 4 0.777591 0.283906 1.013919 11.00000 0.07742 0.07478 = 0.05891 -0.01886 -0.00567 -0.03018 P4 4 0.865026 0.280504 0.309849 11.00000 0.07352 0.08122 = 0.09367 -0.04370 0.03622 -0.03613 P1 4 0.512453 0.699789 0.200809 11.00000 0.06365 0.11400 = 0.11111 -0.08075 0.01837 -0.03421 P8 4 0.982884 0.262637 0.963366 11.00000 0.06503 0.07683 = 0.08910 -0.02839 -0.00953 -0.01030 P12 4 0.738147 0.953206 0.320691 11.00000 0.04561 0.05647 = 0.05323 -0.02493 0.00260 -0.02095 P11 4 0.551233 0.909894 0.401152 11.00000 0.04514 0.05492 = 0.05001 -0.02293 0.00287 -0.01992 O7 3 0.648090 0.890402 0.294397 11.00000 0.05075 0.06107 = 0.05247 -0.02731 0.00072 -0.01908 O1 3 0.653853 0.788096 0.278232 11.00000 0.05243 0.05178 = 0.05039 -0.02194 -0.00377 -0.01556 O6 3 0.682906 0.831137 0.386858 11.00000 0.05323 0.05450 = 0.04875 -0.02431 -0.00110 -0.01877 O12 3 0.765730 0.654851 0.743982 11.00000 0.05155 0.05568 = 0.05075 -0.01854 -0.00094 -0.01691 O13 3 0.778724 0.617475 0.841179 11.00000 0.05588 0.04748 = 0.05072 -0.01523 -0.00581 -0.01537 O3 3 0.815518 0.496566 0.854410 11.00000 0.05159 0.05101 = 0.05309 -0.01842 -0.00260 -0.01790 O5 3 0.613526 0.774321 0.188941 11.00000 0.05454 0.05655 = 0.06176 -0.03103 -0.00092 -0.01224 O9 3 0.832897 0.106682 0.651163 11.00000 0.05750 0.06887 = 0.05829 -0.02968 -0.00770 -0.01066 O14 3 0.850052 0.333607 0.894640 11.00000 0.07622 0.04964 = 0.05786 -0.02113 -0.00721 -0.01667 O8 3 0.827822 0.166664 0.694939 11.00000 0.04745 0.06593 = 0.06133 -0.02724 -0.00205 -0.01106 O10 3 0.757277 0.315714 0.393518 11.00000 0.05725 0.06191 = 0.05283 -0.02502 0.00084 -0.01991 O4 3 0.651890 0.671619 0.234445 11.00000 0.06915 0.05588 = 0.05824 -0.03079 -0.00190 -0.01525 O11 3 0.802023 0.214381 0.432328 11.00000 0.06924 0.06512 = 0.06419 -0.03192 0.01274 -0.02471 O20 3 0.712719 0.806587 0.839865 11.00000 0.08956 0.07416 = 0.05548 -0.03241 0.00567 -0.02526 O19 3 0.914411 0.196662 1.118183 11.00000 0.14449 0.07776 = 0.05986 -0.02373 -0.03442 -0.00278 O16 3 0.533744 0.782121 0.032704 11.00000 0.10181 0.08824 = 0.08834 -0.02574 -0.04403 -0.01244 O21 3 0.581300 1.070888 0.296165 11.00000 0.05564 0.05106 = 0.07709 -0.02045 0.00923 -0.01755 O15 3 0.860975 0.379783 0.948366 11.00000 0.07804 0.04513 = 0.06592 -0.01639 -0.01586 -0.01343 O2 3 0.805765 0.206773 0.541989 11.00000 0.04575 0.06000 = 0.06191 -0.02441 -0.00360 -0.01308 O18 3 0.910619 -0.073591 0.795608 11.00000 0.05926 0.06584 = 0.12608 -0.04693 -0.00638 -0.00986 O17 3 0.779118 0.195457 0.267780 11.00000 0.12388 0.09293 = 0.09740 -0.06585 0.04849 -0.07160 C26 1 0.663504 0.730052 0.282251 11.00000 0.05910 0.05923 = 0.05680 -0.03137 -0.00582 -0.01385 C141 1 0.503592 0.870462 0.520500 11.00000 0.05934 0.07464 = 0.06472 -0.03838 0.01503 -0.02886 AFIX 137 H14A 2 0.476992 0.913603 0.507075 11.00000 -1.50000 H14B 2 0.515126 0.852866 0.562662 11.00000 -1.50000 H14C 2 0.482413 0.844780 0.515256 11.00000 -1.50000 AFIX 0 C151 1 0.806148 0.886874 0.359105 11.00000 0.04304 0.06379 = 0.07266 -0.03331 0.00409 -0.01897 AFIX 13 H151 2 0.841158 0.904269 0.345528 11.00000 -1.20000 AFIX 0 C148 1 0.750868 1.019199 0.328123 11.00000 0.05290 0.07267 = 0.06749 -0.03596 0.00964 -0.03123 AFIX 13 H148 2 0.731256 1.018505 0.365579 11.00000 -1.20000 AFIX 0 C142 1 0.482973 0.976879 0.387627 11.00000 0.05396 0.05672 = 0.04845 -0.01797 -0.00072 -0.02001 AFIX 13 H142 2 0.450114 0.959094 0.410250 11.00000 -1.20000 AFIX 0 C25 1 0.641849 0.726893 0.230910 11.00000 0.05091 0.06803 = 0.06235 -0.03804 0.00936 -0.01722 C30 1 0.668974 0.836457 0.337122 11.00000 0.03478 0.05806 = 0.05431 -0.02381 0.00172 -0.01696 C143 1 0.461751 1.013703 0.322215 11.00000 0.05462 0.06667 = 0.05924 -0.02479 -0.00077 -0.01671 AFIX 137 H14D 2 0.495711 1.024191 0.297554 11.00000 -1.50000 H14E 2 0.429845 1.052489 0.316280 11.00000 -1.50000 H14F 2 0.446070 0.988072 0.310812 11.00000 -1.50000 AFIX 0 C144 1 0.491336 1.020265 0.411937 11.00000 0.05510 0.05648 = 0.05416 -0.03013 0.00302 -0.00598 AFIX 137 H14G 2 0.506880 0.995218 0.453314 11.00000 -1.50000 H14H 2 0.452472 1.050992 0.410207 11.00000 -1.50000 H14I 2 0.520009 1.042352 0.387848 11.00000 -1.50000 AFIX 0 C154 1 0.746747 0.966838 0.241728 11.00000 0.06180 0.07566 = 0.05644 -0.03076 0.00892 -0.03320 AFIX 13 H154 2 0.749678 0.925829 0.242149 11.00000 -1.20000 AFIX 0 C29 1 0.675088 0.779679 0.330843 11.00000 0.04615 0.07484 = 0.06058 -0.03863 0.00331 -0.02078 C48 1 0.606273 1.017542 0.321071 11.00000 0.05165 0.06311 = 0.05011 -0.02121 0.00820 -0.02866 C130 1 0.884887 0.716317 0.706510 11.00000 0.04652 0.06557 = 0.06701 -0.02946 0.00384 -0.01715 AFIX 13 H130 2 0.922531 0.728583 0.703001 11.00000 -1.20000 AFIX 0 C124 1 0.630739 0.657784 0.873108 11.00000 0.06105 0.06156 = 0.06682 -0.02458 0.01322 -0.01841 AFIX 13 H124 2 0.586429 0.670038 0.879192 11.00000 -1.20000 AFIX 0 C156 1 0.691366 1.014593 0.200964 11.00000 0.05488 0.07326 = 0.05750 -0.02297 -0.00506 -0.02184 AFIX 137 H15A 2 0.654630 1.005511 0.220567 11.00000 -1.50000 H15B 2 0.694096 1.011508 0.163334 11.00000 -1.50000 H15C 2 0.690100 1.057175 0.193028 11.00000 -1.50000 AFIX 0 C70 1 0.682656 0.166286 0.432740 11.00000 0.08074 0.06007 = 0.05939 -0.02377 0.00529 -0.03525 AFIX 13 H70 2 0.643623 0.156905 0.434720 11.00000 -1.20000 AFIX 0 C155 1 0.805349 0.981679 0.215142 11.00000 0.07449 0.10485 = 0.06192 -0.04169 0.01739 -0.05574 AFIX 137 H15D 2 0.803478 1.023607 0.209757 11.00000 -1.50000 H15E 2 0.810422 0.980558 0.176535 11.00000 -1.50000 H15F 2 0.839583 0.950354 0.242150 11.00000 -1.50000 AFIX 0 C72 1 0.730225 0.118421 0.417165 11.00000 0.08776 0.06438 = 0.07072 -0.02397 0.00694 -0.03747 AFIX 137 H72A 2 0.724578 0.129018 0.375224 11.00000 -1.50000 H72B 2 0.726197 0.076336 0.442304 11.00000 -1.50000 H72C 2 0.770474 0.119147 0.423958 11.00000 -1.50000 AFIX 0 C147 1 0.518804 0.880505 0.314097 11.00000 0.06165 0.09089 = 0.07718 -0.05151 0.00294 -0.02764 AFIX 137 H14J 2 0.475825 0.902199 0.303568 11.00000 -1.50000 H14K 2 0.531465 0.845151 0.303890 11.00000 -1.50000 H14L 2 0.542200 0.909879 0.292004 11.00000 -1.50000 AFIX 0 C28 1 0.696855 0.718146 0.366552 11.00000 0.08634 0.05889 = 0.05432 -0.02363 -0.00874 -0.01331 AFIX 43 H28 2 0.713625 0.699683 0.405797 11.00000 -1.20000 AFIX 0 C126 1 0.662510 0.668109 0.918007 11.00000 0.08354 0.07695 = 0.05457 -0.02458 0.00770 -0.02679 AFIX 137 H12C 2 0.705799 0.646406 0.921054 11.00000 -1.50000 H12A 2 0.645311 0.651191 0.957234 11.00000 -1.50000 H12B 2 0.656273 0.713181 0.903789 11.00000 -1.50000 AFIX 0 C133 1 0.852414 0.803982 0.758119 11.00000 0.06478 0.05639 = 0.09641 -0.03132 -0.01484 -0.01312 AFIX 13 H133 2 0.815014 0.836692 0.735295 11.00000 -1.20000 AFIX 0 C83 1 0.836282 0.398864 0.311257 11.00000 0.08588 0.09827 = 0.10432 -0.05453 0.02722 -0.05818 AFIX 137 H83A 2 0.795648 0.394107 0.317981 11.00000 -1.50000 H83B 2 0.840727 0.423136 0.268591 11.00000 -1.50000 H83C 2 0.842608 0.420950 0.332820 11.00000 -1.50000 AFIX 0 C131 1 0.904496 0.648821 0.713483 11.00000 0.04585 0.06973 = 0.07329 -0.03441 0.00523 -0.01868 AFIX 137 H13A 2 0.932901 0.621546 0.747783 11.00000 -1.50000 H13B 2 0.924064 0.647942 0.677399 11.00000 -1.50000 H13C 2 0.869057 0.633835 0.719722 11.00000 -1.50000 AFIX 0 C94 1 0.984434 0.052665 0.650608 11.00000 0.05201 0.08288 = 0.07535 -0.03578 -0.00222 0.00016 AFIX 13 H94 2 1.029505 0.038343 0.651691 11.00000 -1.20000 AFIX 0 C123 1 0.573280 0.817342 0.805274 11.00000 0.06648 0.08244 = 0.08681 -0.03698 0.01205 -0.01884 AFIX 137 H12D 2 0.580981 0.791219 0.848240 11.00000 -1.50000 H12E 2 0.533830 0.849034 0.797873 11.00000 -1.50000 H12F 2 0.604698 0.838306 0.788930 11.00000 -1.50000 AFIX 0 C149 1 0.816081 1.017062 0.334956 11.00000 0.07192 0.08935 = 0.07528 -0.04132 0.00523 -0.04452 AFIX 137 H14M 2 0.836001 0.978330 0.369722 11.00000 -1.50000 H14N 2 0.816269 1.053496 0.340344 11.00000 -1.50000 H14O 2 0.837679 1.017994 0.299171 11.00000 -1.50000 AFIX 0 C136 1 0.892563 0.663414 0.834782 11.00000 0.06198 0.06011 = 0.05943 -0.01977 -0.00543 -0.01100 AFIX 13 H136 2 0.892986 0.623741 0.833713 11.00000 -1.20000 AFIX 0 C44 1 0.776037 0.222675 0.295315 11.00000 0.06822 0.06023 = 0.06445 -0.02154 0.01545 -0.03945 C152 1 0.819584 0.832641 0.344757 11.00000 0.04817 0.06045 = 0.08725 -0.03560 -0.00356 -0.01104 AFIX 137 H15G 2 0.784319 0.817171 0.352386 11.00000 -1.50000 H15H 2 0.854054 0.798939 0.369721 11.00000 -1.50000 H15I 2 0.829221 0.846132 0.302723 11.00000 -1.50000 AFIX 0 C128 1 0.564449 0.659075 0.764228 11.00000 0.06207 0.06959 = 0.08638 -0.01809 -0.01907 -0.02648 AFIX 137 H12G 2 0.554106 0.648829 0.805718 11.00000 -1.50000 H12H 2 0.562937 0.625285 0.755149 11.00000 -1.50000 H12I 2 0.535568 0.698614 0.737817 11.00000 -1.50000 AFIX 0 C27 1 0.690402 0.686505 0.335741 11.00000 0.10082 0.04816 = 0.07024 -0.02772 -0.01770 -0.01109 AFIX 43 H27 2 0.702636 0.642204 0.349611 11.00000 -1.20000 AFIX 0 C109 1 0.746647 0.349410 1.036771 11.00000 0.07905 0.08864 = 0.06647 -0.02612 -0.00126 -0.01560 AFIX 13 H109 2 0.710682 0.341116 1.060747 11.00000 -1.20000 AFIX 0 C73 1 0.627952 0.248966 0.311581 11.00000 0.08870 0.09495 = 0.06267 -0.03405 0.01112 -0.04988 AFIX 13 H73 2 0.657749 0.238089 0.283795 11.00000 -1.20000 AFIX 0 C97 1 1.030336 0.024371 0.763596 11.00000 0.04575 0.11041 = 0.06169 -0.00533 -0.00964 -0.02246 AFIX 13 H97 2 1.065220 0.033301 0.738006 11.00000 -1.20000 AFIX 0 C121 1 0.573793 0.776347 0.775578 11.00000 0.06295 0.06674 = 0.06958 -0.02002 0.00210 -0.01693 AFIX 13 H121 2 0.539389 0.758351 0.791472 11.00000 -1.20000 AFIX 0 C127 1 0.628292 0.666126 0.754825 11.00000 0.05625 0.06220 = 0.07436 -0.02925 -0.00690 -0.01660 AFIX 13 H127 2 0.656144 0.622419 0.774901 11.00000 -1.20000 AFIX 0 C132 1 0.848209 0.760792 0.648111 11.00000 0.06614 0.08070 = 0.06038 -0.02673 0.00441 -0.02235 AFIX 137 H13D 2 0.810749 0.750337 0.649582 11.00000 -1.50000 H13E 2 0.871737 0.756343 0.614982 11.00000 -1.50000 H13F 2 0.838609 0.804231 0.642300 11.00000 -1.50000 AFIX 0 C67 1 0.624107 0.297581 0.403786 11.00000 0.05979 0.06138 = 0.07530 -0.02535 0.01023 -0.02767 AFIX 13 H67 2 0.647332 0.287521 0.439906 11.00000 -1.20000 AFIX 0 C46 1 0.901870 0.225844 1.067198 11.00000 0.10554 0.05775 = 0.08094 -0.03623 -0.01759 -0.01295 C122 1 0.560318 0.817483 0.709539 11.00000 0.05281 0.06015 = 0.08328 -0.01983 -0.00652 -0.01618 AFIX 137 H12J 2 0.594627 0.833254 0.691413 11.00000 -1.50000 H12K 2 0.524248 0.853025 0.703360 11.00000 -1.50000 H12L 2 0.553351 0.792815 0.691072 11.00000 -1.50000 AFIX 0 C135 1 0.852789 0.808999 0.816546 11.00000 0.06725 0.09142 = 0.13051 -0.07293 0.00698 -0.02961 AFIX 137 H13G 2 0.891808 0.783360 0.837899 11.00000 -1.50000 H13H 2 0.820586 0.793867 0.841296 11.00000 -1.50000 H13I 2 0.846212 0.852973 0.807744 11.00000 -1.50000 AFIX 0 C95 1 0.963798 0.106141 0.590165 11.00000 0.06362 0.10982 = 0.08157 -0.04345 0.00132 -0.00518 AFIX 137 H95A 2 0.919882 0.117549 0.585542 11.00000 -1.50000 H95B 2 0.982848 0.093353 0.559487 11.00000 -1.50000 H95C 2 0.975190 0.142439 0.586000 11.00000 -1.50000 AFIX 0 C45 1 0.891904 -0.020256 0.778365 11.00000 0.04472 0.07491 = 0.08235 -0.03746 -0.00409 -0.01479 C110 1 0.791938 0.345141 1.078223 11.00000 0.11645 0.09503 = 0.07510 -0.04930 -0.01608 0.00537 AFIX 137 H11A 2 0.806132 0.301787 1.109294 11.00000 -1.50000 H11B 2 0.772828 0.373164 1.096631 11.00000 -1.50000 H11C 2 0.826208 0.357704 1.055611 11.00000 -1.50000 AFIX 0 C146 1 0.476727 0.833450 0.413423 11.00000 0.08228 0.11138 = 0.12289 -0.08119 0.04182 -0.06384 AFIX 137 H14P 2 0.487186 0.808291 0.456086 11.00000 -1.50000 H14Q 2 0.467176 0.807726 0.397617 11.00000 -1.50000 H14R 2 0.441619 0.869871 0.407301 11.00000 -1.50000 AFIX 0 C82 1 0.883239 0.333451 0.333867 11.00000 0.06597 0.09248 = 0.11319 -0.04734 0.02994 -0.04277 AFIX 13 H82 2 0.882178 0.313676 0.378290 11.00000 -1.20000 AFIX 0 C100 1 0.965639 0.153889 0.684462 11.00000 0.05687 0.09606 = 0.07365 -0.02141 -0.00511 -0.03162 AFIX 13 H100 2 0.938594 0.178705 0.647807 11.00000 -1.20000 AFIX 0 C88 1 0.755083 0.004990 0.855642 11.00000 0.07783 0.08717 = 0.08725 -0.03166 0.01628 -0.02309 AFIX 13 H88 2 0.781609 0.012585 0.878518 11.00000 -1.20000 AFIX 0 C71 1 0.696676 0.156410 0.495246 11.00000 0.08622 0.07034 = 0.05761 -0.01911 0.00740 -0.03728 AFIX 137 H71A 2 0.731412 0.171031 0.494054 11.00000 -1.50000 H71B 2 0.705956 0.111612 0.522934 11.00000 -1.50000 H71C 2 0.661603 0.180285 0.508626 11.00000 -1.50000 AFIX 0 C69 1 0.612008 0.368946 0.365299 11.00000 0.06655 0.07373 = 0.09512 -0.03579 -0.00331 -0.01620 AFIX 137 H69A 2 0.650074 0.377920 0.350091 11.00000 -1.50000 H69B 2 0.594016 0.391035 0.389523 11.00000 -1.50000 H69C 2 0.584242 0.383241 0.331820 11.00000 -1.50000 AFIX 0 C43 1 0.562722 0.754161 0.077420 11.00000 0.08548 0.06223 = 0.09543 -0.03798 -0.01298 -0.02022 C111 1 0.724872 0.416335 0.986309 11.00000 0.08322 0.09703 = 0.06877 -0.03226 0.00180 -0.01767 AFIX 137 H11D 2 0.759214 0.427695 0.962909 11.00000 -1.50000 H11E 2 0.706501 0.445863 1.003262 11.00000 -1.50000 H11F 2 0.694995 0.418180 0.960535 11.00000 -1.50000 AFIX 0 C114 1 0.987793 0.329409 1.028815 11.00000 0.09213 0.09195 = 0.11222 -0.04250 -0.03941 -0.01282 AFIX 137 H11G 2 1.012834 0.293139 1.062343 11.00000 -1.50000 H11H 2 0.945342 0.330737 1.035316 11.00000 -1.50000 H11I 2 0.993177 0.368124 1.025678 11.00000 -1.50000 AFIX 0 C101 1 0.942437 0.187368 0.724037 11.00000 0.08238 0.09369 = 0.11194 -0.04655 0.01041 -0.04928 AFIX 137 H10A 2 0.899033 0.193278 0.728739 11.00000 -1.50000 H10B 2 0.949980 0.228411 0.705516 11.00000 -1.50000 H10C 2 0.963455 0.161829 0.763170 11.00000 -1.50000 AFIX 0 C64 1 0.767328 0.663558 0.137786 11.00000 0.06281 0.11459 = 0.10710 -0.04663 0.00247 -0.02092 AFIX 13 H64 2 0.799777 0.670730 0.108389 11.00000 -1.20000 AFIX 0 C106 1 0.723353 0.313815 0.949945 11.00000 0.07771 0.10008 = 0.09015 -0.04044 -0.00656 -0.03956 AFIX 13 H106 2 0.726709 0.356416 0.921589 11.00000 -1.20000 AFIX 0 C98 1 1.033894 0.040813 0.813077 11.00000 0.05440 0.21304 = 0.10179 -0.06728 -0.01227 -0.03101 AFIX 137 H98A 2 1.029779 0.085757 0.796536 11.00000 -1.50000 H98B 2 1.072892 0.016296 0.834778 11.00000 -1.50000 H98C 2 1.001343 0.031154 0.840325 11.00000 -1.50000 AFIX 0 C112 1 1.006938 0.323401 0.970093 11.00000 0.06272 0.07424 = 0.12643 -0.00817 -0.02690 -0.01588 AFIX 13 H112 2 0.983666 0.364188 0.937592 11.00000 -1.20000 AFIX 0 C49 1 0.527371 0.648548 0.280934 11.00000 0.08366 0.17001 = 0.11114 -0.08934 0.03876 -0.07037 AFIX 13 H49 2 0.551686 0.666509 0.295199 11.00000 -1.20000 AFIX 0 C85 1 0.705960 0.133307 0.769225 11.00000 0.05320 0.08365 = 0.11028 -0.01934 0.00903 -0.01680 AFIX 13 H85 2 0.669545 0.121555 0.789721 11.00000 -1.20000 AFIX 0 C63 1 0.757242 0.706056 -0.000198 11.00000 0.07371 0.13830 = 0.12756 -0.08799 0.03360 -0.04782 AFIX 137 H63A 2 0.782569 0.731000 -0.000515 11.00000 -1.50000 H63B 2 0.752081 0.711978 -0.040756 11.00000 -1.50000 H63C 2 0.776582 0.661496 0.025573 11.00000 -1.50000 AFIX 0 C86 1 0.727608 0.159637 0.804806 11.00000 0.08446 0.10141 = 0.15400 -0.06107 0.03678 -0.03093 AFIX 137 H86A 2 0.763738 0.171922 0.787190 11.00000 -1.50000 H86B 2 0.737196 0.127432 0.846089 11.00000 -1.50000 H86C 2 0.695792 0.196465 0.803990 11.00000 -1.50000 AFIX 0 C90 1 0.780944 -0.062609 0.868504 11.00000 0.07075 0.08130 = 0.14095 -0.00530 0.01736 -0.01162 AFIX 137 H90A 2 0.787658 -0.088579 0.911583 11.00000 -1.50000 H90B 2 0.819366 -0.068506 0.848903 11.00000 -1.50000 H90C 2 0.752770 -0.075079 0.853463 11.00000 -1.50000 AFIX 0 C91 1 0.727896 0.042015 0.724043 11.00000 0.05171 0.18317 = 0.21089 -0.14164 0.01358 -0.03752 AFIX 13 H91 2 0.721177 0.081018 0.685440 11.00000 -1.20000 AFIX 0 C58 1 0.707657 0.797503 0.089626 11.00000 0.09316 0.10958 = 0.09032 -0.04915 0.00677 -0.03677 AFIX 13 H58 2 0.712587 0.790566 0.131382 11.00000 -1.20000 AFIX 0 C99 1 1.040262 -0.044856 0.789506 11.00000 0.06463 0.10785 = 0.15985 0.00420 -0.05828 -0.01972 AFIX 137 H99A 2 1.005527 -0.055406 0.812655 11.00000 -1.50000 H99B 2 1.076747 -0.067107 0.815533 11.00000 -1.50000 H99C 2 1.045028 -0.057488 0.757336 11.00000 -1.50000 AFIX 0 C108 1 0.741916 0.274632 0.916294 11.00000 0.12614 0.11582 = 0.10828 -0.04761 -0.03590 -0.03921 AFIX 137 H10D 2 0.736343 0.233131 0.940962 11.00000 -1.50000 H10E 2 0.784428 0.269784 0.906596 11.00000 -1.50000 H10F 2 0.717037 0.295522 0.879460 11.00000 -1.50000 AFIX 0 C52 1 0.466569 0.664361 0.177483 11.00000 0.06330 0.15955 = 0.11804 -0.08666 0.00764 -0.03464 AFIX 13 H52 2 0.487381 0.618176 0.198189 11.00000 -1.20000 AFIX 0 C134 1 0.904227 0.824575 0.721852 11.00000 0.07948 0.07254 = 0.12153 -0.04112 0.00082 -0.03830 AFIX 137 H13J 2 0.904371 0.864354 0.720570 11.00000 -1.50000 H13K 2 0.899514 0.830337 0.681275 11.00000 -1.50000 H13L 2 0.942360 0.792375 0.740219 11.00000 -1.50000 AFIX 0 C79 1 0.927018 0.202674 0.352025 11.00000 0.07381 0.09514 = 0.17104 -0.05621 0.03501 -0.01057 AFIX 13 H79 2 0.964215 0.205990 0.328652 11.00000 -1.20000 AFIX 0 C107 1 0.657357 0.323493 0.965733 11.00000 0.06240 0.15188 = 0.16413 -0.06174 0.00769 -0.04816 AFIX 137 H10G 2 0.631776 0.352685 0.929672 11.00000 -1.50000 H10H 2 0.649178 0.340960 0.994554 11.00000 -1.50000 H10I 2 0.648630 0.283067 0.983139 11.00000 -1.50000 AFIX 0 C115 1 1.037472 0.183166 1.009814 11.00000 0.07722 0.05254 = 0.16710 -0.03815 -0.00231 0.00239 AFIX 13 H115 2 1.014797 0.152458 1.017596 11.00000 -1.20000 AFIX 0 C96 1 0.962859 -0.001974 0.657689 11.00000 0.08097 0.13392 = 0.09905 -0.07162 0.00335 0.00214 AFIX 137 H96A 2 0.983480 -0.040083 0.692619 11.00000 -1.50000 H96B 2 0.972011 -0.008945 0.622063 11.00000 -1.50000 H96C 2 0.919245 0.008050 0.662926 11.00000 -1.50000 AFIX 0 C59 1 0.655286 0.854055 0.064716 11.00000 0.12240 0.08491 = 0.09144 -0.03994 0.02259 -0.03143 AFIX 137 H59A 2 0.649672 0.867020 0.022203 11.00000 -1.50000 H59B 2 0.662287 0.888116 0.069978 11.00000 -1.50000 H59C 2 0.619088 0.844623 0.085408 11.00000 -1.50000 AFIX 0 C55 1 0.459562 0.770672 0.202471 11.00000 0.08309 0.13757 = 0.16032 -0.10680 0.03482 -0.04552 AFIX 13 H55 2 0.421293 0.760887 0.219395 11.00000 -1.20000 AFIX 0 C56 1 0.480813 0.797187 0.238348 11.00000 0.07861 0.22125 = 0.27459 -0.20981 0.03252 -0.03875 AFIX 137 H56A 2 0.494121 0.763789 0.278546 11.00000 -1.50000 H56B 2 0.447490 0.831268 0.240813 11.00000 -1.50000 H56C 2 0.514432 0.813477 0.218650 11.00000 -1.50000 AFIX 0 C93 1 0.665072 0.031461 0.741059 11.00000 0.06312 0.28494 = 0.25272 -0.19660 0.03432 -0.07586 AFIX 137 H93A 2 0.662469 -0.002672 0.733078 11.00000 -1.50000 H93B 2 0.633591 0.070131 0.717385 11.00000 -1.50000 H93C 2 0.659487 0.020260 0.783459 11.00000 -1.50000 AFIX 0 C87 1 0.683750 0.182091 0.708063 11.00000 0.06887 0.12085 = 0.12147 -0.00469 0.01417 0.00922 AFIX 137 H87A 2 0.646794 0.213104 0.710181 11.00000 -1.50000 H87B 2 0.675238 0.162259 0.685207 11.00000 -1.50000 H87C 2 0.714574 0.203077 0.688469 11.00000 -1.50000 AFIX 0 C54 1 0.463473 0.677319 0.117314 11.00000 0.07058 0.20196 = 0.14646 -0.10221 0.02724 -0.06295 AFIX 137 H54A 2 0.439904 0.721204 0.094057 11.00000 -1.50000 H54B 2 0.444066 0.649511 0.113542 11.00000 -1.50000 H54C 2 0.504290 0.670277 0.102395 11.00000 -1.50000 AFIX 0 C53 1 0.402309 0.671484 0.203628 11.00000 0.09877 0.19863 = 0.17636 -0.12061 0.03796 -0.07888 AFIX 137 H53A 2 0.405704 0.659239 0.246253 11.00000 -1.50000 H53B 2 0.383525 0.644334 0.197849 11.00000 -1.50000 H53C 2 0.377446 0.715340 0.183160 11.00000 -1.50000 AFIX 0 C51 1 0.565899 0.584635 0.292006 11.00000 0.18327 0.15467 = 0.08779 -0.05569 0.03113 -0.10277 AFIX 137 H51A 2 0.578117 0.560054 0.334337 11.00000 -1.50000 H51B 2 0.601824 0.587634 0.268210 11.00000 -1.50000 H51C 2 0.543248 0.563927 0.280799 11.00000 -1.50000 AFIX 0 C81 1 0.909349 0.149233 0.350298 11.00000 0.09495 0.07798 = 0.29166 -0.07223 0.04128 -0.00930 AFIX 137 H81A 2 0.871983 0.145353 0.371387 11.00000 -1.50000 H81B 2 0.941609 0.109703 0.369574 11.00000 -1.50000 H81C 2 0.903160 0.158481 0.308827 11.00000 -1.50000 AFIX 0 C120 1 0.973401 0.231383 0.870285 11.00000 0.13800 0.14197 = 0.10382 -0.06069 0.05152 -0.05428 AFIX 137 H12M 2 0.978243 0.190505 0.904954 11.00000 -1.50000 H12N 2 0.995224 0.225209 0.837110 11.00000 -1.50000 H12O 2 0.930508 0.252228 0.858728 11.00000 -1.50000 AFIX 0 C116 1 1.091867 0.163210 0.979876 11.00000 0.10502 0.08673 = 0.17821 -0.05318 0.03403 -0.02693 AFIX 137 H11J 2 1.080025 0.160162 0.945431 11.00000 -1.50000 H11K 2 1.117434 0.122096 1.007760 11.00000 -1.50000 H11L 2 1.114285 0.194111 0.966544 11.00000 -1.50000 AFIX 0 C117 1 1.052632 0.173628 1.072339 11.00000 0.13136 0.09159 = 0.12720 -0.03555 -0.04656 -0.00326 AFIX 137 H11M 2 1.074364 0.203047 1.068349 11.00000 -1.50000 H11N 2 1.077911 0.130406 1.095313 11.00000 -1.50000 H11O 2 1.015225 0.181389 1.092960 11.00000 -1.50000 AFIX 0 C57 1 0.446038 0.820146 0.141398 11.00000 0.14064 0.09459 = 0.18918 -0.08263 0.03267 -0.02016 AFIX 137 H57A 2 0.481811 0.834016 0.125537 11.00000 -1.50000 H57B 2 0.412765 0.855791 0.140988 11.00000 -1.50000 H57C 2 0.434471 0.803803 0.116722 11.00000 -1.50000 AFIX 0 C50 1 0.472181 0.643576 0.320839 11.00000 0.14149 0.27084 = 0.16294 -0.12226 0.07590 -0.12558 AFIX 137 H50A 2 0.456800 0.610981 0.321437 11.00000 -1.50000 H50B 2 0.440550 0.684033 0.304921 11.00000 -1.50000 H50C 2 0.484270 0.632567 0.361410 11.00000 -1.50000 AFIX 0 C153 1 0.804921 0.864524 0.426400 11.00000 0.05157 0.06802 = 0.06722 -0.02123 -0.00768 -0.01681 AFIX 137 H15J 2 0.793955 0.900946 0.434953 11.00000 -1.50000 H15K 2 0.844868 0.836919 0.444492 11.00000 -1.50000 H15L 2 0.775152 0.841369 0.442926 11.00000 -1.50000 AFIX 0 C150 1 0.718647 1.083447 0.278224 11.00000 0.06864 0.05784 = 0.08611 -0.02983 0.00602 -0.02735 AFIX 137 H15M 2 0.740562 1.090070 0.241481 11.00000 -1.50000 H15N 2 0.717309 1.116560 0.289508 11.00000 -1.50000 H15O 2 0.677463 1.084801 0.271773 11.00000 -1.50000 AFIX 0 C47 1 0.724366 0.772362 0.817541 11.00000 0.06126 0.06067 = 0.04780 -0.01673 0.00024 -0.01689 C139 1 0.559948 0.870676 0.483969 11.00000 0.06558 0.06427 = 0.05542 -0.01981 0.00135 -0.02664 AFIX 13 H139 2 0.581276 0.894210 0.494004 11.00000 -1.20000 AFIX 0 C145 1 0.529672 0.855837 0.381322 11.00000 0.05648 0.06347 = 0.06633 -0.03081 0.00613 -0.02558 AFIX 13 H145 2 0.565184 0.817296 0.393396 11.00000 -1.20000 AFIX 0 C140 1 0.602933 0.802906 0.506531 11.00000 0.07222 0.06498 = 0.05817 -0.00885 0.00188 -0.01426 AFIX 137 H14S 2 0.582627 0.776139 0.502049 11.00000 -1.50000 H14T 2 0.614100 0.786501 0.548606 11.00000 -1.50000 H14U 2 0.639315 0.803129 0.483238 11.00000 -1.50000 AFIX 0 C75 1 0.585409 0.314304 0.274354 11.00000 0.06618 0.09569 = 0.06588 -0.00919 -0.01390 -0.03802 AFIX 137 H75A 2 0.552312 0.324697 0.298703 11.00000 -1.50000 H75B 2 0.569000 0.314697 0.239940 11.00000 -1.50000 H75C 2 0.607639 0.345407 0.260550 11.00000 -1.50000 AFIX 0 C125 1 0.651639 0.586541 0.893345 11.00000 0.06755 0.07270 = 0.07246 -0.02498 0.00549 -0.02344 AFIX 137 H12P 2 0.628565 0.576253 0.870853 11.00000 -1.50000 H12Q 2 0.645056 0.564722 0.935926 11.00000 -1.50000 H12R 2 0.694639 0.573157 0.886178 11.00000 -1.50000 AFIX 0 C129 1 0.643353 0.690397 0.689428 11.00000 0.06865 0.07731 = 0.06966 -0.03146 -0.01246 -0.01755 AFIX 137 H12S 2 0.612939 0.730214 0.666096 11.00000 -1.50000 H12T 2 0.643674 0.659491 0.675487 11.00000 -1.50000 H12U 2 0.683147 0.697122 0.684569 11.00000 -1.50000 AFIX 0 C137 1 0.958426 0.662400 0.831975 11.00000 0.06070 0.09025 = 0.08635 -0.03763 -0.00823 -0.02209 AFIX 137 H13M 2 0.974587 0.662444 0.794461 11.00000 -1.50000 H13N 2 0.981688 0.624437 0.865471 11.00000 -1.50000 H13O 2 0.961335 0.699666 0.834188 11.00000 -1.50000 AFIX 0 C138 1 0.867726 0.657675 0.895022 11.00000 0.06722 0.09264 = 0.06062 -0.02774 -0.00531 -0.02584 AFIX 137 H13P 2 0.870696 0.692875 0.901021 11.00000 -1.50000 H13Q 2 0.891140 0.617963 0.926728 11.00000 -1.50000 H13R 2 0.825399 0.658502 0.895985 11.00000 -1.50000 AFIX 0 C61 1 0.697472 0.726774 0.022656 11.00000 0.09314 0.10583 = 0.07925 -0.05425 0.00485 -0.02576 AFIX 13 H61 2 0.675045 0.697355 0.025602 11.00000 -1.20000 AFIX 0 C74 1 0.590439 0.200901 0.334174 11.00000 0.07726 0.09220 = 0.07931 -0.03031 -0.00089 -0.04528 AFIX 137 H74A 2 0.616699 0.158620 0.358626 11.00000 -1.50000 H74B 2 0.573589 0.201310 0.299968 11.00000 -1.50000 H74C 2 0.557582 0.212732 0.358049 11.00000 -1.50000 AFIX 0 C92 1 0.768084 -0.010885 0.710618 11.00000 0.06835 0.14195 = 0.14330 -0.09770 0.01855 -0.05531 AFIX 137 H92A 2 0.809443 -0.008150 0.705825 11.00000 -1.50000 H92B 2 0.753256 -0.007186 0.673814 11.00000 -1.50000 H92C 2 0.767475 -0.051442 0.743555 11.00000 -1.50000 AFIX 0 C68 1 0.563725 0.282623 0.427376 11.00000 0.07669 0.10165 = 0.10376 -0.05785 0.03082 -0.04448 AFIX 137 H68A 2 0.537170 0.294718 0.393698 11.00000 -1.50000 H68B 2 0.544046 0.306254 0.449873 11.00000 -1.50000 H68C 2 0.571981 0.237488 0.453394 11.00000 -1.50000 AFIX 0 C102 1 1.028611 0.160311 0.663583 11.00000 0.05521 0.10379 = 0.11046 -0.01516 0.00565 -0.03565 AFIX 137 H10J 2 1.056327 0.140774 0.698278 11.00000 -1.50000 H10K 2 1.026108 0.204932 0.641257 11.00000 -1.50000 H10L 2 1.043485 0.139314 0.637922 11.00000 -1.50000 AFIX 0 C62 1 0.662366 0.792771 -0.025617 11.00000 0.10653 0.12239 = 0.07042 -0.04420 0.00024 -0.02475 AFIX 137 H62A 2 0.620831 0.804756 -0.013666 11.00000 -1.50000 H62B 2 0.662074 0.791289 -0.063766 11.00000 -1.50000 H62C 2 0.682114 0.823778 -0.029779 11.00000 -1.50000 AFIX 0 C89 1 0.692649 0.014498 0.883388 11.00000 0.10064 0.12070 = 0.14234 -0.04020 0.07124 -0.03930 AFIX 137 H89A 2 0.664582 0.007048 0.863049 11.00000 -1.50000 H89B 2 0.677348 0.057621 0.878953 11.00000 -1.50000 H89C 2 0.696436 -0.015148 0.925751 11.00000 -1.50000 AFIX 0 C119 1 0.983431 0.337418 0.840922 11.00000 0.09909 0.09382 = 0.13078 -0.04281 0.03781 -0.02423 AFIX 137 H11P 2 0.940813 0.358200 0.843510 11.00000 -1.50000 H11Q 2 0.990194 0.337843 0.801719 11.00000 -1.50000 H11R 2 1.008358 0.359779 0.846512 11.00000 -1.50000 AFIX 0 C60 1 0.767148 0.810244 0.060660 11.00000 0.11576 0.12919 = 0.12352 -0.07185 0.04451 -0.06475 AFIX 137 H60A 2 0.801563 0.774791 0.083768 11.00000 -1.50000 H60B 2 0.770164 0.848768 0.060129 11.00000 -1.50000 H60C 2 0.767259 0.815211 0.019806 11.00000 -1.50000 AFIX 0 C66 1 0.762926 0.596961 0.154289 11.00000 0.06511 0.08518 = 0.23607 -0.04361 -0.01731 0.01338 AFIX 137 H66A 2 0.800842 0.565327 0.174095 11.00000 -1.50000 H66B 2 0.755419 0.594573 0.118021 11.00000 -1.50000 H66C 2 0.729743 0.589020 0.181152 11.00000 -1.50000 AFIX 0 C84 1 0.946569 0.340525 0.318437 11.00000 0.06657 0.13441 = 0.13141 -0.04369 0.02445 -0.04106 AFIX 137 H84A 2 0.946693 0.369736 0.276286 11.00000 -1.50000 H84B 2 0.975291 0.299443 0.326142 11.00000 -1.50000 H84C 2 0.958242 0.356921 0.343010 11.00000 -1.50000 AFIX 0 C65 1 0.786319 0.668731 0.190630 11.00000 0.06927 0.17831 = 0.10069 -0.05487 -0.02169 0.00205 AFIX 137 H65A 2 0.755701 0.661835 0.220766 11.00000 -1.50000 H65B 2 0.790494 0.710721 0.177483 11.00000 -1.50000 H65C 2 0.825019 0.636975 0.207748 11.00000 -1.50000 AFIX 0 C118 1 0.999469 0.273480 0.886451 11.00000 0.08935 0.07547 = 0.11845 -0.02794 0.00840 -0.01238 AFIX 13 H118 2 1.044302 0.257047 0.885925 11.00000 -1.20000 AFIX 0 C80 1 0.943815 0.188679 0.415594 11.00000 0.08509 0.14245 = 0.15742 -0.03094 0.01341 0.01532 AFIX 137 H80A 2 0.955546 0.223759 0.414111 11.00000 -1.50000 H80B 2 0.977563 0.150045 0.432316 11.00000 -1.50000 H80C 2 0.908991 0.183356 0.440682 11.00000 -1.50000 AFIX 0 C24 1 0.659354 0.937269 0.431507 11.00000 0.04955 0.04353 = 0.04933 -0.01930 0.00458 -0.01890 AFIX 43 H24 2 0.678538 0.896353 0.461347 11.00000 -1.20000 AFIX 0 C113 1 1.073188 0.319397 0.956855 11.00000 0.08238 0.08116 = 0.29812 -0.06444 -0.03562 -0.02802 AFIX 137 H11S 2 1.098713 0.277638 0.983574 11.00000 -1.50000 H11T 2 1.083315 0.351482 0.963044 11.00000 -1.50000 H11U 2 1.079991 0.326504 0.915464 11.00000 -1.50000 AFIX 0 C23 1 0.650469 0.980643 0.452315 11.00000 0.04690 0.05459 = 0.04925 -0.02127 0.00069 -0.01709 AFIX 43 H23 2 0.635040 1.023641 0.424821 11.00000 -1.20000 AFIX 0 C22 1 0.662484 0.966735 0.512256 11.00000 0.04016 0.05558 = 0.04996 -0.02272 -0.00256 -0.01365 C21 1 0.656186 1.005622 0.538104 11.00000 0.04314 0.05420 = 0.05093 -0.02078 0.00362 -0.02125 AFIX 43 H21 2 0.643326 1.050155 0.516548 11.00000 -1.20000 AFIX 0 C20 1 0.670513 0.973735 0.599922 11.00000 0.04790 0.05402 = 0.04988 -0.02322 0.00345 -0.02413 AFIX 43 H20 2 0.668460 0.995372 0.623174 11.00000 -1.20000 AFIX 0 C19 1 0.687269 0.910570 0.623547 11.00000 0.04013 0.04873 = 0.04975 -0.02220 0.00510 -0.01621 C18 1 0.703447 0.863528 0.684726 11.00000 0.04860 0.06234 = 0.04982 -0.02900 0.00010 -0.02093 AFIX 43 H18 2 0.704837 0.877379 0.713867 11.00000 -1.20000 AFIX 0 C17 1 0.716680 0.800837 0.702434 11.00000 0.05170 0.05682 = 0.05187 -0.02300 0.00076 -0.01846 AFIX 43 H17 2 0.713000 0.791245 0.670770 11.00000 -1.20000 AFIX 0 C42 1 0.779966 0.607877 0.795276 11.00000 0.04093 0.05172 = 0.05636 -0.01327 -0.00407 -0.01624 C41 1 0.794305 0.546283 0.799901 11.00000 0.05742 0.04262 = 0.05089 -0.01354 -0.01150 -0.01042 C40 1 0.788329 0.523892 0.761392 11.00000 0.09233 0.06503 = 0.04526 -0.01742 -0.00305 -0.02113 AFIX 43 H40 2 0.773974 0.548320 0.721066 11.00000 -1.20000 AFIX 0 C39 1 0.807222 0.458161 0.792056 11.00000 0.09929 0.06029 = 0.06179 -0.03269 -0.00220 -0.02207 AFIX 43 H39 2 0.808559 0.429601 0.776431 11.00000 -1.20000 AFIX 0 C38 1 0.822939 0.443406 0.847291 11.00000 0.05570 0.05249 = 0.06300 -0.02497 0.00092 -0.01507 C37 1 0.846571 0.383044 0.899569 11.00000 0.05233 0.05120 = 0.05930 -0.01437 0.00028 -0.01669 C16 1 0.889411 0.191895 0.982363 11.00000 0.07780 0.05171 = 0.05372 -0.02351 -0.01482 -0.00271 AFIX 43 H16 2 0.875155 0.201688 0.944169 11.00000 -1.20000 AFIX 0 C15 1 0.908623 0.130285 1.014525 11.00000 0.08980 0.05348 = 0.05737 -0.02133 -0.02180 -0.01464 AFIX 43 H15 2 0.922403 0.114721 1.054390 11.00000 -1.20000 AFIX 0 C14 1 0.910168 0.084829 0.993340 11.00000 0.09679 0.05815 = 0.07469 -0.02777 -0.02199 -0.01527 C13 1 0.928213 0.020745 1.022522 11.00000 0.14436 0.05003 = 0.07298 -0.02351 -0.03386 -0.01253 AFIX 43 H13 2 0.941709 -0.002189 1.063154 11.00000 -1.20000 AFIX 0 C12 1 0.924870 -0.008742 0.985991 11.00000 0.14900 0.05098 = 0.08666 -0.02776 -0.04810 -0.01133 AFIX 43 H12 2 0.936127 -0.053039 1.000075 11.00000 -1.20000 AFIX 0 C11 1 0.904194 0.032528 0.929706 11.00000 0.07975 0.05257 = 0.06558 -0.02355 -0.01605 -0.00423 C10 1 0.896434 0.019706 0.880637 11.00000 0.06281 0.04276 = 0.06472 -0.02128 -0.01012 -0.00521 AFIX 43 H10 2 0.906672 -0.023231 0.888650 11.00000 -1.20000 AFIX 0 C9 1 0.876067 0.062880 0.824660 11.00000 0.04919 0.05968 = 0.07017 -0.02944 -0.00230 -0.02233 AFIX 43 H9 2 0.865432 0.104362 0.821044 11.00000 -1.20000 AFIX 0 C36 1 0.822267 0.160711 0.648676 11.00000 0.03663 0.05525 = 0.07054 -0.02722 -0.00760 -0.00939 C35 1 0.805438 0.216781 0.591233 11.00000 0.05045 0.06517 = 0.06085 -0.02929 -0.00332 -0.01874 C34 1 0.787487 0.279588 0.575621 11.00000 0.05849 0.07365 = 0.07174 -0.04321 -0.00061 -0.00807 AFIX 43 H34 2 0.783918 0.298932 0.601219 11.00000 -1.20000 AFIX 0 C33 1 0.775144 0.310314 0.512740 11.00000 0.06584 0.06086 = 0.07950 -0.03930 0.00693 -0.02510 AFIX 43 H33 2 0.761427 0.354311 0.487992 11.00000 -1.20000 AFIX 0 C32 1 0.787074 0.263604 0.495588 11.00000 0.04202 0.05743 = 0.06727 -0.02858 -0.00225 -0.01484 C31 1 0.782387 0.264458 0.436969 11.00000 0.03932 0.06221 = 0.07070 -0.03041 0.01108 -0.01979 C8 1 0.725347 0.346821 0.263276 11.00000 0.07482 0.05408 = 0.05728 -0.02583 0.01235 -0.02736 AFIX 43 H8 2 0.718208 0.382908 0.269823 11.00000 -1.20000 AFIX 0 C7 1 0.705517 0.363349 0.209872 11.00000 0.09025 0.05751 = 0.05948 -0.02620 0.01723 -0.03231 AFIX 43 H7 2 0.711686 0.331107 0.197784 11.00000 -1.20000 AFIX 0 C6 1 0.675076 0.426612 0.168018 11.00000 0.09363 0.07805 = 0.05345 -0.03892 0.01804 -0.04290 C5 1 0.650299 0.450362 0.112537 11.00000 0.09256 0.06317 = 0.06732 -0.03875 0.00842 -0.02860 AFIX 43 H5 2 0.649466 0.424476 0.094451 11.00000 -1.20000 AFIX 0 C4 1 0.626297 0.515421 0.084352 11.00000 0.08457 0.07605 = 0.05553 -0.03389 0.00030 -0.03290 AFIX 43 H4 2 0.607333 0.537248 0.045744 11.00000 -1.20000 AFIX 0 C3 1 0.631914 0.545497 0.115972 11.00000 0.06813 0.07214 = 0.05867 -0.03235 0.00495 -0.02483 C2 1 0.614156 0.611742 0.102747 11.00000 0.08517 0.05832 = 0.05678 -0.02791 -0.00892 -0.01702 AFIX 43 H2 2 0.598380 0.641995 0.063829 11.00000 -1.20000 AFIX 0 C1 1 0.618764 0.632547 0.142267 11.00000 0.05761 0.07190 = 0.06267 -0.03306 0.00585 -0.02181 AFIX 43 H1 2 0.633774 0.597973 0.179649 11.00000 -1.20000 AFIX 0 C78 1 0.905354 0.260729 0.209516 11.00000 0.12631 0.19875 = 0.13538 -0.12299 0.00262 -0.01931 AFIX 137 H78A 2 0.868431 0.256114 0.199208 11.00000 -1.50000 H78B 2 0.929769 0.219986 0.239112 11.00000 -1.50000 H78C 2 0.928418 0.275648 0.173708 11.00000 -1.50000 AFIX 66 C168 1 0.527978 1.034625 0.152391 11.00000 0.10644 0.10019 = 0.11520 -0.03600 -0.03649 -0.00812 AFIX 43 H168 2 0.539195 1.054489 0.172356 11.00000 -1.20000 AFIX 65 C163 1 0.557789 0.971910 0.166752 11.00000 0.08077 0.09227 = 0.07432 -0.01455 -0.00450 -0.01643 AFIX 43 H163 2 0.589381 0.948910 0.196532 11.00000 -1.20000 AFIX 65 C164 1 0.541377 0.942845 0.137539 11.00000 0.12029 0.09612 = 0.11389 -0.03214 -0.01886 -0.01762 AFIX 43 H164 2 0.561752 0.899982 0.147355 11.00000 -1.20000 AFIX 65 C165 1 0.495155 0.976497 0.093966 11.00000 0.19002 0.11835 = 0.16104 -0.05618 -0.07665 -0.01623 AFIX 43 H165 2 0.483939 0.956633 0.074001 11.00000 -1.20000 AFIX 65 C166 1 0.465344 1.039212 0.079604 11.00000 0.24371 0.12340 = 0.20461 -0.06063 -0.15047 0.01862 AFIX 43 H166 2 0.433753 1.062211 0.049824 11.00000 -1.20000 AFIX 65 C167 1 0.481755 1.068277 0.108816 11.00000 0.20502 0.10226 = 0.22297 -0.06158 -0.13835 0.02491 AFIX 43 H167 2 0.461380 1.111141 0.099000 11.00000 -1.20000 AFIX 66 C181 1 0.625761 0.482363 0.820724 11.00000 0.11498 0.08250 = 0.16362 -0.02121 -0.02511 -0.03035 AFIX 43 H181 2 0.665029 0.471409 0.836777 11.00000 -1.20000 AFIX 65 C182 1 0.617877 0.495524 0.761737 11.00000 0.17252 0.12320 = 0.17945 -0.05211 -0.03474 -0.02549 AFIX 43 H182 2 0.651756 0.493565 0.737476 11.00000 -1.20000 AFIX 65 C183 1 0.560422 0.511551 0.738249 11.00000 0.19637 0.12196 = 0.20722 -0.07533 -0.05985 -0.02702 AFIX 43 H183 2 0.555033 0.520546 0.697934 11.00000 -1.20000 AFIX 65 C184 1 0.510851 0.514417 0.773747 11.00000 0.16446 0.08805 = 0.23891 -0.05411 -0.06199 -0.01821 AFIX 43 H184 2 0.471584 0.525371 0.757693 11.00000 -1.20000 AFIX 65 C185 1 0.518735 0.501256 0.832733 11.00000 0.12183 0.10309 = 0.21950 -0.03664 -0.02292 -0.05118 AFIX 43 H185 2 0.484856 0.503215 0.856994 11.00000 -1.20000 AFIX 65 C186 1 0.576189 0.485229 0.856222 11.00000 0.11561 0.08599 = 0.18823 -0.03253 -0.01345 -0.04066 AFIX 43 H186 2 0.581578 0.476234 0.896537 11.00000 -1.20000 AFIX 66 C172 1 0.894384 -0.056099 0.494136 11.00000 0.08983 0.11982 = 0.13268 -0.06953 0.00104 -0.02113 AFIX 43 H172 2 0.911510 -0.081064 0.473799 11.00000 -1.20000 AFIX 65 C171 1 0.914943 -0.005902 0.484468 11.00000 0.10049 0.19458 = 0.12178 -0.09458 0.05149 -0.09705 AFIX 43 H171 2 0.946121 0.003440 0.457523 11.00000 -1.20000 AFIX 65 C170 1 0.889886 0.030625 0.514224 11.00000 0.15740 0.12220 = 0.08677 -0.04722 0.01792 -0.07466 AFIX 43 H170 2 0.903937 0.064932 0.507616 11.00000 -1.20000 AFIX 65 C169 1 0.844268 0.016955 0.553648 11.00000 0.11179 0.11479 = 0.09103 -0.05902 -0.00441 0.00131 AFIX 43 H169 2 0.827143 0.041920 0.573985 11.00000 -1.20000 AFIX 65 C174 1 0.823709 -0.033241 0.563317 11.00000 0.05046 0.17022 = 0.08900 -0.03589 -0.00591 -0.03101 AFIX 43 H174 2 0.792531 -0.042584 0.590261 11.00000 -1.20000 AFIX 65 C173 1 0.848766 -0.069769 0.533561 11.00000 0.13394 0.10651 = 0.07647 -0.01848 -0.01059 -0.06404 AFIX 43 H173 2 0.834714 -0.104076 0.540169 11.00000 -1.20000 AFIX 66 C190 1 1.081567 0.495959 0.871752 11.00000 0.13526 0.07840 = 0.21029 -0.02786 0.02604 -0.01661 AFIX 43 H190 2 1.122218 0.496875 0.867554 11.00000 -1.20000 AFIX 65 C189 1 1.052009 0.495668 0.826894 11.00000 0.18339 0.07780 = 0.19770 -0.02950 0.02841 -0.02605 AFIX 43 H189 2 1.072459 0.496385 0.792037 11.00000 -1.20000 AFIX 65 C188 1 0.992530 0.494328 0.833037 11.00000 0.18798 0.07276 = 0.17747 -0.02351 0.00187 -0.02855 AFIX 43 H188 2 0.972329 0.494129 0.802378 11.00000 -1.20000 AFIX 65 C187 1 0.962609 0.493279 0.884038 11.00000 0.13567 0.09651 = 0.18300 -0.03769 -0.00676 -0.04483 AFIX 43 H187 2 0.921958 0.492363 0.888236 11.00000 -1.20000 AFIX 65 C192 1 0.992167 0.493570 0.928896 11.00000 0.10725 0.12962 = 0.19847 -0.05995 0.00037 -0.04223 AFIX 43 H192 2 0.971717 0.492853 0.963753 11.00000 -1.20000 AFIX 65 C191 1 1.051646 0.494910 0.922754 11.00000 0.10282 0.12656 = 0.21217 -0.05541 0.01000 -0.03611 AFIX 43 H191 2 1.071847 0.495109 0.953413 11.00000 -1.20000 AFIX 0 C158 1 0.843755 0.593481 0.547488 11.00000 0.10423 0.11469 = 0.14867 -0.07323 -0.00042 -0.00824 AFIX 43 H158 2 0.869264 0.555992 0.546565 11.00000 -1.20000 AFIX 0 C159 1 0.817959 0.644245 0.494732 11.00000 0.12202 0.13103 = 0.10618 -0.03829 -0.01674 -0.03467 AFIX 43 H159 2 0.823345 0.642775 0.457481 11.00000 -1.20000 AFIX 0 C160 1 0.782072 0.699843 0.500773 11.00000 0.12843 0.07385 = 0.10495 -0.02688 -0.03407 -0.02486 AFIX 43 H160 2 0.764738 0.736968 0.465858 11.00000 -1.20000 AFIX 0 C161 1 0.772209 0.701095 0.554100 11.00000 0.09194 0.09006 = 0.09888 -0.03616 -0.01362 -0.03033 AFIX 43 H161 2 0.746667 0.737775 0.556529 11.00000 -1.20000 AFIX 0 C162 1 0.799135 0.649483 0.604078 11.00000 0.09381 0.10077 = 0.09303 -0.04053 -0.00953 -0.02806 AFIX 43 H162 2 0.793873 0.651016 0.641302 11.00000 -1.20000 AFIX 0 C157 1 0.833439 0.595728 0.601813 11.00000 0.15409 0.11988 = 0.07075 -0.02728 -0.00300 -0.01455 AFIX 43 H157 2 0.850466 0.559494 0.637506 11.00000 -1.20000 AFIX 0 C77 1 0.856769 0.371494 0.188746 11.00000 0.14811 0.12605 = 0.07064 -0.04320 0.03328 -0.07565 AFIX 137 H77A 2 0.814080 0.375285 0.185579 11.00000 -1.50000 H77B 2 0.874333 0.381268 0.149586 11.00000 -1.50000 H77C 2 0.860491 0.400965 0.202905 11.00000 -1.50000 AFIX 0 C105 1 0.766273 0.163548 1.068008 11.00000 0.16953 0.10326 = 0.16953 -0.06372 0.06682 -0.05505 AFIX 137 H10M 2 0.758229 0.177877 1.025619 11.00000 -1.50000 H10N 2 0.737406 0.141436 1.091555 11.00000 -1.50000 H10O 2 0.807351 0.134990 1.079506 11.00000 -1.50000 AFIX 0 C76 1 0.890371 0.303933 0.232966 11.00000 0.15110 0.12710 = 0.11086 -0.05804 0.07311 -0.04910 AFIX 13 H76 2 0.930780 0.308071 0.236878 11.00000 -1.20000 AFIX 66 C175 1 1.014788 0.372754 0.442348 11.00000 0.12534 0.24897 = 0.20707 -0.14051 0.03747 -0.09424 AFIX 43 H175 2 1.037655 0.401763 0.425842 11.00000 -1.20000 AFIX 65 C176 1 0.952277 0.394553 0.441912 11.00000 0.12370 0.14231 = 0.23807 -0.06821 -0.00249 -0.04358 AFIX 43 H176 2 0.932422 0.438462 0.425109 11.00000 -1.20000 AFIX 65 C177 1 0.918819 0.352107 0.466062 11.00000 0.11261 0.18241 = 0.32524 -0.11055 -0.00310 -0.07277 AFIX 43 H177 2 0.876096 0.367007 0.465764 11.00000 -1.20000 AFIX 65 C178 1 0.947871 0.287862 0.490647 11.00000 0.06679 0.09416 = 0.25010 -0.00898 0.00330 -0.02837 AFIX 43 H178 2 0.925003 0.258852 0.507152 11.00000 -1.20000 AFIX 65 C179 1 1.010381 0.266062 0.491083 11.00000 0.09013 0.10720 = 0.14360 -0.00196 -0.01909 -0.02535 AFIX 43 H179 2 1.030236 0.222153 0.507886 11.00000 -1.20000 AFIX 65 C180 1 1.043840 0.308507 0.466934 11.00000 0.08096 0.13669 = 0.27606 -0.06150 0.03363 -0.02672 AFIX 43 H180 2 1.086563 0.293607 0.467232 11.00000 -1.20000 AFIX 0 C103 1 0.760041 0.217876 1.078984 11.00000 0.14279 0.11066 = 0.12197 -0.05016 0.04049 -0.05293 AFIX 13 H103 2 0.716374 0.235243 1.066261 11.00000 -1.20000 AFIX 0 C104 1 0.746481 0.219849 1.133469 11.00000 0.32189 0.16200 = 0.12801 -0.06716 0.06072 -0.08838 AFIX 137 H10P 2 0.721283 0.262137 1.126477 11.00000 -1.50000 H10Q 2 0.783937 0.209490 1.155012 11.00000 -1.50000 H10R 2 0.724703 0.189306 1.157165 11.00000 -1.50000 AFIX 0 HKLF 4 REM dfbw26-3_a.res in P-1 REM wR2 = 0.2541, GooF = S = 1.050, Restrained GooF = 1.052 for all data REM R1 = 0.0848 for 27832 Fo > 4sig(Fo) and 0.1399 for all 49773 data REM 2121 parameters refined using 208 restraints END WGHT 0.1228 12.7724 REM Highest difference peak 1.865, deepest hole -1.079, 1-sigma level 0.090 Q1 1 0.7291 0.2852 0.3147 11.00000 0.05 1.86 Q2 1 0.6392 0.7233 0.1314 11.00000 0.05 1.38 Q3 1 0.8795 0.0615 0.7163 11.00000 0.05 1.33 Q4 1 0.5304 0.7324 0.1638 11.00000 0.05 0.99 Q5 1 0.6353 0.2808 0.3477 11.00000 0.05 0.85 Q6 1 0.6279 0.9432 0.3889 11.00000 0.05 0.78 Q7 1 0.9852 0.2991 0.9523 11.00000 0.05 0.77 Q8 1 0.7471 0.7302 0.8061 11.00000 0.05 0.76 Q9 1 0.6541 0.7399 0.8083 11.00000 0.05 0.74 Q10 1 0.8104 0.0619 0.7763 11.00000 0.05 0.73 Q11 1 0.8221 0.2680 1.0615 11.00000 0.05 0.72 Q12 1 0.6943 0.7220 0.8769 11.00000 0.05 0.70 Q13 1 0.8796 0.2571 0.9595 11.00000 0.05 0.67 Q14 1 0.6760 0.2877 0.3552 11.00000 0.05 0.66 Q15 1 1.0486 0.2978 0.5213 11.00000 0.05 0.66 Q16 1 0.7744 0.0471 0.7363 11.00000 0.05 0.64 Q17 1 0.7364 0.7174 0.0984 11.00000 0.05 0.64 Q18 1 0.8499 0.3187 0.2110 11.00000 0.05 0.63 Q19 1 0.8288 0.2782 0.3012 11.00000 0.05 0.62 Q20 1 0.8296 0.7143 0.5268 11.00000 0.05 0.58 Q21 1 0.7512 -0.0186 0.7654 11.00000 0.05 0.57 Q22 1 0.5292 0.5012 0.8762 11.00000 0.05 0.53 Q23 1 0.6913 0.1100 0.7454 11.00000 0.05 0.52 Q24 1 0.7679 0.2318 0.4059 11.00000 0.05 0.51 Q25 1 0.7316 0.2513 0.2732 11.00000 0.05 0.50 Q26 1 0.5578 0.9475 0.4052 11.00000 0.05 0.49 Q27 1 0.8106 0.2745 0.9927 11.00000 0.05 0.47 Q28 1 0.7908 0.2911 0.2769 11.00000 0.05 0.47 Q29 1 0.7908 0.1794 1.1202 11.00000 0.05 0.46 Q30 1 0.7025 0.9467 0.3555 11.00000 0.05 0.44 Q31 1 0.8083 0.7156 0.7753 11.00000 0.05 0.44 Q32 1 0.6994 0.2303 1.1109 11.00000 0.05 0.44 Q33 1 0.5922 0.7595 0.1254 11.00000 0.05 0.44 Q34 1 0.3967 0.7466 0.1328 11.00000 0.05 0.43 Q35 1 0.9202 0.2514 1.0385 11.00000 0.05 0.42 Q36 1 0.6400 0.8820 0.3593 11.00000 0.05 0.42 Q37 1 0.8686 0.3025 1.0195 11.00000 0.05 0.41 Q38 1 0.9222 0.1174 0.9010 11.00000 0.05 0.41 Q39 1 0.6915 0.9120 0.3997 11.00000 0.05 0.41 Q40 1 0.6527 0.9385 0.3091 11.00000 0.05 0.41 Q41 1 0.6220 0.9106 0.3196 11.00000 0.05 0.40 Q42 1 0.6899 0.7778 0.7784 11.00000 0.05 0.40 Q43 1 0.9914 0.3604 0.9720 11.00000 0.05 0.40 Q44 1 0.8998 0.3086 0.2374 11.00000 0.05 0.40 Q45 1 0.9267 0.0439 0.7411 11.00000 0.05 0.40 Q46 1 0.4647 0.8611 0.1050 11.00000 0.05 0.40 Q47 1 0.9200 0.1491 0.3645 11.00000 0.05 0.40 Q48 1 0.4592 0.7180 0.1390 11.00000 0.05 0.40 Q49 1 0.7837 0.2526 1.0116 11.00000 0.05 0.40 Q50 1 0.9250 0.0593 0.4834 11.00000 0.05 0.39 Q51 1 0.6323 0.5006 0.8946 11.00000 0.05 0.39 Q52 1 0.6072 0.6921 0.1119 11.00000 0.05 0.39 Q53 1 0.7769 0.6883 0.7541 11.00000 0.05 0.39 Q54 1 0.5208 0.8117 0.7784 11.00000 0.05 0.39 Q55 1 0.6716 0.0023 0.8426 11.00000 0.05 0.39 Q56 1 1.0101 0.0100 0.6471 11.00000 0.05 0.39 Q57 1 0.7234 0.6702 0.8336 11.00000 0.05 0.39 Q58 1 0.6773 0.8845 0.3432 11.00000 0.05 0.38 Q59 1 0.8489 0.0986 0.7764 11.00000 0.05 0.38 Q60 1 0.8484 0.0735 0.5345 11.00000 0.05 0.38 Q61 1 0.6292 0.7772 0.0866 11.00000 0.05 0.38 Q62 1 0.9055 0.2819 0.9661 11.00000 0.05 0.38 Q63 1 0.9427 0.2940 0.5402 11.00000 0.05 0.37 Q64 1 0.7867 0.0771 0.8030 11.00000 0.05 0.37 Q65 1 0.9923 0.0407 0.6981 11.00000 0.05 0.37 Q66 1 0.6334 0.9001 0.3314 11.00000 0.05 0.37 Q67 1 0.6030 0.7404 0.1757 11.00000 0.05 0.37 Q68 1 0.7400 0.2260 1.0778 11.00000 0.05 0.37 Q69 1 0.5970 0.6485 0.1682 11.00000 0.05 0.36 Q70 1 0.9895 0.2545 0.9378 11.00000 0.05 0.36 Q71 1 0.7833 0.3099 0.3483 11.00000 0.05 0.36 Q72 1 0.7760 0.2996 0.3627 11.00000 0.05 0.36 Q73 1 0.8442 0.7315 0.7331 11.00000 0.05 0.36 Q74 1 0.8570 0.2435 1.0481 11.00000 0.05 0.35 Q75 1 0.7807 0.3743 1.0232 11.00000 0.05 0.35 Q76 1 0.7315 0.3096 0.3558 11.00000 0.05 0.35 Q77 1 1.0835 0.5049 0.9542 11.00000 0.05 0.35 Q78 1 0.9318 -0.0369 0.5433 11.00000 0.05 0.35 Q79 1 0.4759 0.6905 0.9379 11.00000 0.05 0.35 Q80 1 0.9477 0.4582 0.4077 11.00000 0.05 0.34 Q81 1 1.0419 0.4913 0.7816 11.00000 0.05 0.34 Q82 1 0.7868 0.7497 0.7532 11.00000 0.05 0.34 Q83 1 0.8398 0.2394 1.0381 11.00000 0.05 0.34 Q84 1 1.0122 0.2896 0.4749 11.00000 0.05 0.34 Q85 1 0.7519 0.2806 1.1087 11.00000 0.05 0.34 Q86 1 0.5728 0.3101 0.1212 11.00000 0.05 0.34 Q87 1 0.5898 0.9013 0.4363 11.00000 0.05 0.34 Q88 1 1.0141 0.3341 0.9337 11.00000 0.05 0.34 Q89 1 1.0300 0.4888 0.7918 11.00000 0.05 0.34 Q90 1 0.9607 0.4872 0.8224 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27 13 7 9.6261 0.0130 27 13 8 4.2724 0.0165 27 13 9 1.6246 0.0373 27 13 10 -0.0448 0.0485 27 13 11 -0.1984 -0.0568 27 13 12 -0.1742 -0.0084 27 13 13 -3.9090 0.0073 27 13 14 -1.7103 -0.1147 27 14 0 -0.3659 0.0945 27 14 1 1.4868 0.0401 27 14 2 1.7271 -0.2073 27 14 3 -0.6329 -0.1850 27 14 4 -0.1887 -0.0287 27 14 5 3.7697 -0.0237 27 14 6 2.7579 0.0382 27 14 7 -1.0342 -0.0428 27 14 8 2.7172 0.0169 27 14 9 2.8798 0.0240 27 14 10 1.0267 -0.0226 27 14 11 1.6012 -0.0663 27 14 12 2.5780 -0.0970 27 14 13 0.8924 -0.0176 27 14 14 2.5971 0.0768 27 15 0 4.5245 -0.0480 27 15 1 -0.2583 0.0103 27 15 2 -1.1164 -0.0987 27 15 3 -0.8800 -0.0679 27 15 4 -1.4888 -0.0660 27 15 5 0.8268 -0.0466 27 15 6 1.8362 0.0510 27 15 7 -0.1502 0.0942 27 15 8 -3.9596 0.0226 27 15 9 2.6858 0.0644 27 15 10 4.4491 0.0565 27 15 11 2.5574 0.0509 27 15 12 -0.6993 -0.0591 27 15 13 1.1067 -0.0529 27 15 14 -4.0655 0.0119 27 16 0 -3.4496 0.0666 27 16 1 5.5923 -0.2678 27 16 2 -2.7836 -0.0070 27 16 3 -3.4869 0.0082 27 16 4 0.1242 -0.0356 27 16 5 -1.0882 0.0342 27 16 6 1.2135 0.0148 27 16 7 3.4852 0.1432 27 16 8 5.8192 0.0641 27 16 9 1.2248 -0.0334 27 16 10 6.1503 0.0272 27 16 11 2.9966 0.0591 27 16 12 1.5039 0.0647 27 16 13 0.3448 -0.1329 27 16 14 4.2428 -0.1418 27 17 0 2.2688 0.2031 27 17 1 -7.2244 -0.0128 27 17 2 4.9163 -0.1203 27 17 3 1.2143 -0.0548 27 17 4 -4.9862 -0.0514 27 17 5 -2.7353 -0.0470 27 17 6 -3.3068 -0.0287 27 17 7 -0.0471 -0.0078 27 17 8 5.1461 0.0385 27 17 9 3.9296 -0.1231 27 17 10 -3.1179 -0.0934 27 17 11 1.1823 0.0177 27 17 12 0.8453 0.0051 27 17 13 2.1607 0.1051 27 18 2 -4.9519 -0.1274 27 18 3 2.3300 -0.0217 27 18 4 4.3105 -0.0397 27 18 5 -3.1047 -0.1226 27 18 6 -0.1816 0.0573 27 18 7 -0.9646 -0.0083 27 18 8 -0.8290 0.0943 27 18 9 4.8205 0.1442 27 18 10 0.5582 -0.0670 27 18 11 -3.7519 -0.0676 27 18 12 1.3895 0.1752 27 18 13 -0.9320 -0.0285 27 19 4 -2.7143 0.0845 27 19 5 -1.0175 0.0330 27 19 6 -6.1298 -0.1123 27 19 7 -1.3212 0.0511 27 19 8 -3.7862 -0.0358 27 19 9 -5.8895 0.1147 27 19 10 0.8711 0.1471 27 19 11 1.2554 0.0474 28 2 0 0.1474 -0.0661 28 2 1 1.3974 -0.0766 28 2 2 0.4714 0.0642 28 3 0 3.5024 -0.3620 28 3 1 1.0832 0.1063 28 3 2 4.1572 0.0368 28 3 3 -1.1343 0.0953 28 3 4 -0.6417 0.0378 28 4 0 0.0815 0.0749 28 4 1 6.1044 -0.0669 28 4 2 -4.4547 0.0815 28 4 3 -2.0538 0.0871 28 4 4 -2.1984 0.0799 28 4 5 -0.8638 0.0736 28 4 6 0.6588 0.1232 28 5 0 2.3726 -0.0074 28 5 1 -6.6751 -0.1343 28 5 2 3.9135 -0.0098 28 5 3 -0.2809 0.0094 28 5 4 -1.1946 0.0476 28 5 5 1.7546 -0.0564 28 5 6 1.9416 -0.1676 28 5 7 1.5824 0.0426 28 6 0 -4.4238 -0.2041 28 6 1 0.9371 -0.0274 28 6 2 -6.5738 -0.1321 28 6 3 1.7817 -0.0627 28 6 4 2.7211 -0.0300 28 6 5 -1.8894 -0.0158 28 6 6 -0.8188 -0.0472 28 6 7 0.3702 -0.0244 28 6 8 0.5439 0.2030 28 7 0 -0.0304 0.0314 28 7 1 -3.7100 0.0949 28 7 2 3.9565 0.0103 28 7 3 -2.3066 0.0192 28 7 4 -0.3815 -0.0341 28 7 5 1.2570 0.1067 28 7 6 -0.9284 0.1476 28 7 7 -2.5392 0.0095 28 7 8 -1.0815 0.0212 28 7 9 4.6448 0.1617 28 8 0 -5.4617 0.3445 28 8 1 4.1853 -0.0404 28 8 2 -6.3493 0.0519 28 8 3 0.9808 0.0507 28 8 4 -2.0207 0.0606 28 8 5 -1.2851 -0.0347 28 8 6 -2.4093 0.0781 28 8 7 -1.7513 0.1263 28 8 8 1.4047 0.0678 28 8 9 -2.6844 -0.0284 28 9 0 2.8986 0.0049 28 9 1 -9.2493 -0.0551 28 9 2 6.4862 -0.0822 28 9 3 -4.7436 -0.0350 28 9 4 2.3039 0.1064 28 9 5 -0.1317 -0.0542 28 9 6 0.2054 -0.1351 28 9 7 -1.7862 0.0194 28 9 8 -2.7992 0.0204 28 9 9 1.9969 0.0518 28 9 10 -3.6418 -0.2016 28 10 0 -2.3416 0.0210 28 10 1 7.8820 0.0799 28 10 2 -5.6587 -0.0635 28 10 3 9.9800 0.0503 28 10 4 -2.8575 0.0375 28 10 5 -3.0620 0.1283 28 10 6 -5.3042 -0.0176 28 10 7 -2.6204 -0.0397 28 10 8 -3.7105 0.0247 28 10 9 -0.5597 0.0468 28 10 10 1.5542 0.1155 28 10 11 -0.1923 -0.1171 28 11 0 5.7070 0.4046 28 11 1 -4.3605 0.1670 28 11 2 3.9064 0.0886 28 11 3 -11.6174 0.0146 28 11 4 0.4567 -0.0226 28 11 5 -3.9740 0.0773 28 11 6 -4.8894 0.1274 28 11 7 -2.9910 0.0056 28 11 8 2.7028 0.0508 28 11 9 -3.1179 -0.0091 28 11 10 1.6624 0.0449 28 11 11 -2.2483 0.0793 28 12 0 6.0260 0.2552 28 12 1 7.3313 0.0895 28 12 2 -5.6269 0.0602 28 12 3 2.9990 -0.0451 28 12 4 -4.9572 -0.0040 28 12 5 4.6282 -0.0833 28 12 6 5.5434 0.0022 28 12 7 -2.0621 0.0589 28 12 8 -4.1944 -0.0190 28 12 9 -0.0077 -0.0238 28 12 10 -5.4696 -0.1005 28 12 11 -0.7828 -0.0591 28 13 0 -1.5589 -0.1585 28 13 1 1.9225 0.0496 28 13 2 4.4968 0.0134 28 13 3 -3.7571 -0.0059 28 13 4 2.4803 -0.0277 28 13 5 -4.4719 -0.0631 28 13 6 -3.7379 -0.0447 28 13 7 2.7195 -0.0122 28 13 8 -2.9813 -0.0556 28 13 9 -3.5762 -0.0217 28 13 10 -0.6216 -0.0206 28 13 11 -1.9329 -0.0606 28 14 0 -1.1150 -0.0337 28 14 1 -1.0827 0.1153 28 14 2 2.8799 0.1449 28 14 3 6.1008 0.0819 28 14 4 -1.3109 -0.0628 28 14 5 -0.3267 0.1023 28 14 6 -1.9180 0.0768 28 14 7 -2.6459 -0.0261 28 14 8 6.5477 -0.0101 28 14 9 1.9803 -0.0128 28 14 10 -3.7645 0.0904 28 14 11 -1.8646 0.1412 28 15 1 -0.7846 0.0620 28 15 2 0.3888 0.1438 28 15 3 0.5066 0.0944 28 15 4 2.4274 -0.0435 28 15 5 -3.1183 -0.0078 28 15 6 -0.6446 0.0739 28 15 7 0.1413 0.0818 28 15 8 -3.2194 -0.1054 28 15 9 -0.7353 -0.0397 28 15 10 0.6498 0.0573 28 15 11 -4.3667 0.0431 28 16 3 1.3926 -0.0369 28 16 4 -0.3818 0.0879 28 16 5 4.3169 -0.2655 28 16 6 0.3131 -0.0633 28 16 7 1.2000 -0.1076 28 16 8 -2.4881 0.0616 28 16 9 -2.4983 -0.1103 28 16 10 -1.2459 -0.0581 28 17 6 0.3754 -0.2616 28 17 7 -1.9822 0.1222 28 17 8 -0.3012 -0.0230 29 8 2 2.9558 -0.2451 29 8 3 -1.9406 0.0811 29 9 2 -1.6470 0.0223 29 9 3 2.0405 -0.0509 29 9 4 -3.3117 0.2267 29 10 2 -0.7061 -0.0074 29 10 3 -0.8987 -0.0748 29 10 4 3.8268 -0.0515 29 10 5 1.3324 0.1882 29 11 3 1.9186 -0.0616 29 11 4 2.3983 0.0366 29 11 5 2.5083 0.0538 0 0 0 0.0 0.0 ; _shelx_fab_checksum 2631 _olex2_submission_special_instructions 'No special instructions were received' 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 Ru6 Ru 0.64408(2) 0.93400(3) 0.35694(2) 0.0460(3) Uani 1 1 d . . Ru5 Ru 0.74223(2) 0.72382(3) 0.78019(2) 0.0511(3) Uani 1 1 d . . Ru3 Ru 0.86226(2) 0.06373(3) 0.74828(3) 0.0547(3) Uani 1 1 d . . Ru2 Ru 0.76631(3) 0.26878(3) 0.33605(3) 0.0571(3) Uani 1 1 d . . Ru4 Ru 0.88084(3) 0.27069(3) 0.98849(3) 0.0593(3) Uani 1 1 d . . Ru1 Ru 0.60413(3) 0.71267(3) 0.14726(3) 0.0596(3) Uani 1 1 d . . S2 S 0.88893(10) 0.10865(9) 0.92024(9) 0.0678(6) Uani 1 1 d . . S1 S 0.66908(11) 0.48853(10) 0.18426(9) 0.0699(6) Uani 1 1 d . . S3 S 0.68654(7) 0.88840(8) 0.56693(8) 0.0502(5) Uani 1 1 d . . P10 P 0.84417(8) 0.72795(9) 0.76944(9) 0.0564(5) Uani 1 1 d . . P9 P 0.64283(8) 0.70915(10) 0.79474(9) 0.0589(5) Uani 1 1 d . . P6 P 0.96117(8) 0.07275(11) 0.71478(9) 0.0642(6) Uani 1 1 d . . P3 P 0.67285(9) 0.24707(10) 0.37106(9) 0.0605(6) Uani 1 1 d . . P2 P 0.69571(10) 0.72451(11) 0.09872(10) 0.0672(6) Uani 1 1 d . . P5 P 0.76156(9) 0.05767(12) 0.77644(10) 0.0684(6) Uani 1 1 d . . P7 P 0.77759(11) 0.28391(12) 1.01392(10) 0.0720(6) Uani 1 1 d . . P4 P 0.86503(11) 0.28050(12) 0.30985(12) 0.0802(7) Uani 1 1 d . . P1 P 0.51245(10) 0.69979(14) 0.20081(13) 0.0832(8) Uani 1 1 d . . P8 P 0.98288(11) 0.26264(13) 0.96337(12) 0.0820(7) Uani 1 1 d . . P12 P 0.73815(8) 0.95321(9) 0.32069(8) 0.0501(5) Uani 1 1 d . . P11 P 0.55123(7) 0.90989(9) 0.40115(8) 0.0489(5) Uani 1 1 d . . O7 O 0.6481(2) 0.8904(2) 0.2944(2) 0.0532(11) Uani 1 1 d . . O1 O 0.65385(19) 0.7881(2) 0.2782(2) 0.0513(11) Uani 1 1 d . . O6 O 0.68291(19) 0.8311(2) 0.3869(2) 0.0506(11) Uani 1 1 d . . O12 O 0.7657(2) 0.6549(2) 0.7440(2) 0.0542(11) Uani 1 1 d . . O13 O 0.7787(2) 0.6175(2) 0.8412(2) 0.0533(11) Uani 1 1 d . . O3 O 0.8155(2) 0.4966(2) 0.8544(2) 0.0527(11) Uani 1 1 d . . O5 O 0.6135(2) 0.7743(2) 0.1889(2) 0.0565(12) Uani 1 1 d . . O9 O 0.8329(2) 0.1067(3) 0.6512(2) 0.0622(13) Uani 1 1 d . . O14 O 0.8501(2) 0.3336(2) 0.8946(2) 0.0620(13) Uani 1 1 d . . O8 O 0.8278(2) 0.1667(2) 0.6949(2) 0.0597(13) Uani 1 1 d . . O10 O 0.7573(2) 0.3157(2) 0.3935(2) 0.0568(12) Uani 1 1 d . . O4 O 0.6519(2) 0.6716(2) 0.2344(2) 0.0594(12) Uani 1 1 d . . O11 O 0.8020(2) 0.2144(3) 0.4323(2) 0.0645(13) Uani 1 1 d . . O20 O 0.7127(3) 0.8066(3) 0.8399(2) 0.0716(15) Uani 1 1 d . . O19 O 0.9144(4) 0.1967(3) 1.1182(3) 0.101(2) Uani 1 1 d . . O16 O 0.5337(3) 0.7821(3) 0.0327(3) 0.098(2) Uani 1 1 d . . O21 O 0.5813(2) 1.0709(3) 0.2962(2) 0.0645(13) Uani 1 1 d . . O15 O 0.8610(2) 0.3798(2) 0.9484(2) 0.0660(13) Uani 1 1 d . . O2 O 0.8058(2) 0.2068(2) 0.5420(2) 0.0571(12) Uani 1 1 d . . O18 O 0.9106(2) -0.0736(3) 0.7956(3) 0.0834(18) Uani 1 1 d . . O17 O 0.7791(3) 0.1955(3) 0.2678(3) 0.089(2) Uani 1 1 d . . C26 C 0.6635(3) 0.7301(4) 0.2823(3) 0.0564(17) Uani 1 1 d . . C141 C 0.5036(3) 0.8705(4) 0.5205(3) 0.0620(19) Uani 1 1 d . . H14A H 0.476992 0.913603 0.507075 0.093 Uiso 1 1 calc GR . H14B H 0.515126 0.852866 0.562662 0.093 Uiso 1 1 calc GR . H14C H 0.482413 0.844780 0.515256 0.093 Uiso 1 1 calc GR . C151 C 0.8061(3) 0.8869(4) 0.3591(3) 0.0580(18) Uani 1 1 d . . H151 H 0.841158 0.904269 0.345528 0.070 Uiso 1 1 calc R . C148 C 0.7509(3) 1.0192(4) 0.3281(3) 0.0598(18) Uani 1 1 d . . H148 H 0.731256 1.018505 0.365579 0.072 Uiso 1 1 calc R . C142 C 0.4830(3) 0.9769(3) 0.3876(3) 0.0540(16) Uani 1 1 d . . H142 H 0.450114 0.959094 0.410250 0.065 Uiso 1 1 calc R . C25 C 0.6418(3) 0.7269(4) 0.2309(3) 0.0575(18) Uani 1 1 d . . C30 C 0.6690(3) 0.8365(3) 0.3371(3) 0.0487(15) Uani 1 1 d . . C143 C 0.4618(3) 1.0137(4) 0.3222(3) 0.0615(19) Uani 1 1 d . . H14D H 0.495711 1.024191 0.297554 0.092 Uiso 1 1 calc GR . H14E H 0.429845 1.052489 0.316280 0.092 Uiso 1 1 calc GR . H14F H 0.446070 0.988072 0.310812 0.092 Uiso 1 1 calc GR . C144 C 0.4913(3) 1.0203(3) 0.4119(3) 0.0558(17) Uani 1 1 d . . H14G H 0.506880 0.995218 0.453314 0.084 Uiso 1 1 calc GR . H14H H 0.452472 1.050992 0.410207 0.084 Uiso 1 1 calc GR . H14I H 0.520009 1.042352 0.387848 0.084 Uiso 1 1 calc GR . C154 C 0.7467(3) 0.9668(4) 0.2417(3) 0.0613(19) Uani 1 1 d . . H154 H 0.749678 0.925829 0.242149 0.074 Uiso 1 1 calc R . C29 C 0.6751(3) 0.7797(4) 0.3308(3) 0.0565(18) Uani 1 1 d . . C48 C 0.6063(3) 1.0175(4) 0.3211(3) 0.0540(17) Uani 1 1 d . . C130 C 0.8849(3) 0.7163(4) 0.7065(3) 0.0597(18) Uani 1 1 d . . H130 H 0.922531 0.728583 0.703001 0.072 Uiso 1 1 calc R . C124 C 0.6307(4) 0.6578(4) 0.8731(4) 0.066(2) Uani 1 1 d . . H124 H 0.586429 0.670038 0.879192 0.079 Uiso 1 1 calc R . C156 C 0.6914(3) 1.0146(4) 0.2010(3) 0.0629(19) Uani 1 1 d . . H15A H 0.654630 1.005511 0.220567 0.094 Uiso 1 1 calc GR . H15B H 0.694096 1.011508 0.163334 0.094 Uiso 1 1 calc GR . H15C H 0.690100 1.057175 0.193028 0.094 Uiso 1 1 calc GR . C70 C 0.6827(4) 0.1663(4) 0.4327(3) 0.0643(19) Uani 1 1 d . . H70 H 0.643623 0.156905 0.434720 0.077 Uiso 1 1 calc R . C155 C 0.8053(4) 0.9817(5) 0.2151(4) 0.072(2) Uani 1 1 d . . H15D H 0.803478 1.023607 0.209757 0.108 Uiso 1 1 calc GR . H15E H 0.810422 0.980558 0.176535 0.108 Uiso 1 1 calc GR . H15F H 0.839583 0.950354 0.242150 0.108 Uiso 1 1 calc GR . C72 C 0.7302(4) 0.1184(4) 0.4172(4) 0.073(2) Uani 1 1 d . . H72A H 0.724578 0.129018 0.375224 0.110 Uiso 1 1 calc GR . H72B H 0.726197 0.076336 0.442304 0.110 Uiso 1 1 calc GR . H72C H 0.770474 0.119147 0.423958 0.110 Uiso 1 1 calc GR . C147 C 0.5188(3) 0.8805(4) 0.3141(4) 0.070(2) Uani 1 1 d . . H14J H 0.475825 0.902199 0.303568 0.104 Uiso 1 1 calc GR . H14K H 0.531465 0.845151 0.303890 0.104 Uiso 1 1 calc GR . H14L H 0.542200 0.909879 0.292004 0.104 Uiso 1 1 calc GR . C28 C 0.6969(4) 0.7181(4) 0.3666(4) 0.068(2) Uani 1 1 d . . H28 H 0.713625 0.699683 0.405797 0.082 Uiso 1 1 calc R . C126 C 0.6625(4) 0.6681(4) 0.9180(3) 0.073(2) Uani 1 1 d . . H12C H 0.705799 0.646406 0.921054 0.110 Uiso 1 1 calc GR . H12A H 0.645311 0.651191 0.957234 0.110 Uiso 1 1 calc GR . H12B H 0.656273 0.713181 0.903789 0.110 Uiso 1 1 calc GR . C133 C 0.8524(4) 0.8040(4) 0.7581(4) 0.073(2) Uani 1 1 d . . H133 H 0.815014 0.836692 0.735295 0.088 Uiso 1 1 calc R . C83 C 0.8363(4) 0.3989(5) 0.3113(5) 0.086(3) Uani 1 1 d . . H83A H 0.795648 0.394107 0.317981 0.130 Uiso 1 1 calc GR . H83B H 0.840727 0.423136 0.268591 0.130 Uiso 1 1 calc GR . H83C H 0.842608 0.420950 0.332820 0.130 Uiso 1 1 calc GR . C131 C 0.9045(3) 0.6488(4) 0.7135(4) 0.0617(19) Uani 1 1 d . . H13A H 0.932901 0.621546 0.747783 0.093 Uiso 1 1 calc GR . H13B H 0.924064 0.647942 0.677399 0.093 Uiso 1 1 calc GR . H13C H 0.869057 0.633835 0.719722 0.093 Uiso 1 1 calc GR . C94 C 0.9844(4) 0.0527(4) 0.6506(4) 0.075(2) Uani 1 1 d . . H94 H 1.029505 0.038343 0.651691 0.089 Uiso 1 1 calc R . C123 C 0.5733(4) 0.8173(4) 0.8053(4) 0.080(2) Uani 1 1 d . . H12D H 0.580981 0.791219 0.848240 0.121 Uiso 1 1 calc GR . H12E H 0.533830 0.849034 0.797873 0.121 Uiso 1 1 calc GR . H12F H 0.604698 0.838306 0.788930 0.121 Uiso 1 1 calc GR . C149 C 0.8161(4) 1.0171(4) 0.3350(4) 0.072(2) Uani 1 1 d . . H14M H 0.836001 0.978330 0.369722 0.108 Uiso 1 1 calc GR . H14N H 0.816269 1.053496 0.340344 0.108 Uiso 1 1 calc GR . H14O H 0.837679 1.017994 0.299171 0.108 Uiso 1 1 calc GR . C136 C 0.8926(3) 0.6634(4) 0.8348(3) 0.0643(19) Uani 1 1 d . . H136 H 0.892986 0.623741 0.833713 0.077 Uiso 1 1 calc R . C44 C 0.7760(3) 0.2227(4) 0.2953(3) 0.0626(19) Uani 1 1 d . . C152 C 0.8196(3) 0.8326(4) 0.3448(4) 0.065(2) Uani 1 1 d . . H15G H 0.784319 0.817171 0.352386 0.097 Uiso 1 1 calc GR . H15H H 0.854054 0.798939 0.369721 0.097 Uiso 1 1 calc GR . H15I H 0.829221 0.846132 0.302723 0.097 Uiso 1 1 calc GR . C128 C 0.5644(3) 0.6591(4) 0.7642(4) 0.076(2) Uani 1 1 d . . H12G H 0.554106 0.648829 0.805718 0.113 Uiso 1 1 calc GR . H12H H 0.562937 0.625285 0.755149 0.113 Uiso 1 1 calc GR . H12I H 0.535568 0.698614 0.737817 0.113 Uiso 1 1 calc GR . C27 C 0.6904(4) 0.6865(4) 0.3357(4) 0.074(2) Uani 1 1 d . . H27 H 0.702636 0.642204 0.349611 0.088 Uiso 1 1 calc R . C109 C 0.7466(4) 0.3494(5) 1.0368(4) 0.083(3) Uani 1 1 d . . H109 H 0.710682 0.341116 1.060747 0.100 Uiso 1 1 calc R . C73 C 0.6280(4) 0.2490(5) 0.3116(4) 0.077(2) Uani 1 1 d . . H73 H 0.657749 0.238089 0.283795 0.093 Uiso 1 1 calc R . C97 C 1.0303(3) 0.0244(5) 0.7636(4) 0.085(2) Uani 1 1 d . U H97 H 1.065220 0.033301 0.738006 0.102 Uiso 1 1 calc R . C121 C 0.5738(4) 0.7763(4) 0.7756(4) 0.071(2) Uani 1 1 d . . H121 H 0.539389 0.758351 0.791472 0.085 Uiso 1 1 calc R . C127 C 0.6283(3) 0.6661(4) 0.7548(4) 0.0641(19) Uani 1 1 d . . H127 H 0.656144 0.622419 0.774901 0.077 Uiso 1 1 calc R . C132 C 0.8482(4) 0.7608(4) 0.6481(3) 0.071(2) Uani 1 1 d . . H13D H 0.810749 0.750337 0.649582 0.106 Uiso 1 1 calc GR . H13E H 0.871737 0.756343 0.614982 0.106 Uiso 1 1 calc GR . H13F H 0.838609 0.804231 0.642300 0.106 Uiso 1 1 calc GR . C67 C 0.6241(3) 0.2976(4) 0.4038(4) 0.066(2) Uani 1 1 d . . H67 H 0.647332 0.287521 0.439906 0.079 Uiso 1 1 calc R . C46 C 0.9019(4) 0.2258(4) 1.0672(4) 0.080(3) Uani 1 1 d . . C122 C 0.5603(3) 0.8175(4) 0.7095(4) 0.070(2) Uani 1 1 d . . H12J H 0.594627 0.833254 0.691413 0.104 Uiso 1 1 calc GR . H12K H 0.524248 0.853025 0.703360 0.104 Uiso 1 1 calc GR . H12L H 0.553351 0.792815 0.691072 0.104 Uiso 1 1 calc GR . C135 C 0.8528(4) 0.8090(5) 0.8165(5) 0.086(3) Uani 1 1 d . . H13G H 0.891808 0.783360 0.837899 0.128 Uiso 1 1 calc GR . H13H H 0.820586 0.793867 0.841296 0.128 Uiso 1 1 calc GR . H13I H 0.846212 0.852973 0.807744 0.128 Uiso 1 1 calc GR . C95 C 0.9638(4) 0.1061(5) 0.5902(4) 0.090(3) Uani 1 1 d . . H95A H 0.919882 0.117549 0.585542 0.135 Uiso 1 1 calc GR . H95B H 0.982848 0.093353 0.559487 0.135 Uiso 1 1 calc GR . H95C H 0.975190 0.142439 0.586000 0.135 Uiso 1 1 calc GR . C45 C 0.8919(3) -0.0203(4) 0.7784(4) 0.066(2) Uani 1 1 d . . C110 C 0.7919(5) 0.3451(5) 1.0782(4) 0.099(3) Uani 1 1 d . . H11A H 0.806132 0.301787 1.109294 0.148 Uiso 1 1 calc DGR . H11B H 0.772828 0.373164 1.096631 0.148 Uiso 1 1 calc GR . H11C H 0.826208 0.357704 1.055611 0.148 Uiso 1 1 calc GR . C146 C 0.4767(4) 0.8334(5) 0.4134(5) 0.088(3) Uani 1 1 d . . H14P H 0.487186 0.808291 0.456086 0.132 Uiso 1 1 calc GR . H14Q H 0.467176 0.807726 0.397617 0.132 Uiso 1 1 calc GR . H14R H 0.441619 0.869871 0.407301 0.132 Uiso 1 1 calc GR . C82 C 0.8832(4) 0.3335(5) 0.3339(5) 0.087(3) Uani 1 1 d . . H82 H 0.882178 0.313676 0.378290 0.105 Uiso 1 1 calc R . C100 C 0.9656(4) 0.1539(5) 0.6845(4) 0.079(2) Uani 1 1 d . . H100 H 0.938594 0.178705 0.647807 0.095 Uiso 1 1 calc R . C88 C 0.7551(4) 0.0050(5) 0.8556(4) 0.088(3) Uani 1 1 d . . H88 H 0.781609 0.012585 0.878518 0.106 Uiso 1 1 calc R . C71 C 0.6967(4) 0.1564(4) 0.4952(3) 0.072(2) Uani 1 1 d . . H71A H 0.731412 0.171031 0.494054 0.108 Uiso 1 1 calc GR . H71B H 0.705956 0.111612 0.522934 0.108 Uiso 1 1 calc GR . H71C H 0.661603 0.180285 0.508626 0.108 Uiso 1 1 calc GR . C69 C 0.6120(4) 0.3689(4) 0.3653(4) 0.080(2) Uani 1 1 d . . H69A H 0.650074 0.377920 0.350091 0.120 Uiso 1 1 calc GR . H69B H 0.594016 0.391035 0.389523 0.120 Uiso 1 1 calc GR . H69C H 0.584242 0.383241 0.331820 0.120 Uiso 1 1 calc GR . C43 C 0.5627(4) 0.7542(4) 0.0774(5) 0.079(2) Uani 1 1 d . . C111 C 0.7249(4) 0.4163(5) 0.9863(4) 0.087(3) Uani 1 1 d . . H11D H 0.759214 0.427695 0.962909 0.130 Uiso 1 1 calc GR . H11E H 0.706501 0.445863 1.003262 0.130 Uiso 1 1 calc GR . H11F H 0.694995 0.418180 0.960535 0.130 Uiso 1 1 calc GR . C114 C 0.9878(5) 0.3294(5) 1.0288(5) 0.100(3) Uani 1 1 d . . H11G H 1.012834 0.293139 1.062343 0.150 Uiso 1 1 calc GR . H11H H 0.945342 0.330737 1.035316 0.150 Uiso 1 1 calc GR . H11I H 0.993177 0.368124 1.025678 0.150 Uiso 1 1 calc GR . C101 C 0.9424(4) 0.1874(5) 0.7240(5) 0.090(3) Uani 1 1 d . . H10A H 0.899033 0.193278 0.728739 0.135 Uiso 1 1 calc GR . H10B H 0.949980 0.228411 0.705516 0.135 Uiso 1 1 calc GR . H10C H 0.963455 0.161829 0.763170 0.135 Uiso 1 1 calc GR . C64 C 0.7673(4) 0.6636(5) 0.1378(5) 0.097(3) Uani 1 1 d . U H64 H 0.799777 0.670730 0.108389 0.117 Uiso 1 1 calc R . C106 C 0.7234(4) 0.3138(5) 0.9499(4) 0.086(3) Uani 1 1 d . . H106 H 0.726709 0.356416 0.921589 0.103 Uiso 1 1 calc R . C98 C 1.0339(4) 0.0408(7) 0.8131(5) 0.125(4) Uani 1 1 d . U H98A H 1.029779 0.085757 0.796536 0.187 Uiso 1 1 calc GR . H98B H 1.072892 0.016296 0.834778 0.187 Uiso 1 1 calc GR . H98C H 1.001343 0.031154 0.840325 0.187 Uiso 1 1 calc GR . C112 C 1.0069(4) 0.3234(5) 0.9701(5) 0.101(4) Uani 1 1 d . . H112 H 0.983666 0.364188 0.937592 0.121 Uiso 1 1 calc R . C49 C 0.5274(5) 0.6485(7) 0.2809(5) 0.105(4) Uani 1 1 d . . H49 H 0.551686 0.666509 0.295199 0.126 Uiso 1 1 calc R . C85 C 0.7060(4) 0.1333(5) 0.7692(5) 0.093(3) Uani 1 1 d . U H85 H 0.669545 0.121555 0.789721 0.112 Uiso 1 1 calc R . C63 C 0.7572(4) 0.7061(6) -0.0002(5) 0.100(3) Uani 1 1 d . . H63A H 0.782569 0.731000 -0.000515 0.150 Uiso 1 1 calc GR . H63B H 0.752081 0.711978 -0.040756 0.150 Uiso 1 1 calc GR . H63C H 0.776582 0.661496 0.025573 0.150 Uiso 1 1 calc GR . C86 C 0.7276(5) 0.1596(6) 0.8048(6) 0.113(3) Uani 1 1 d . U H86A H 0.763738 0.171922 0.787190 0.170 Uiso 1 1 calc GR . H86B H 0.737196 0.127432 0.846089 0.170 Uiso 1 1 calc GR . H86C H 0.695792 0.196465 0.803990 0.170 Uiso 1 1 calc GR . C90 C 0.7809(4) -0.0626(5) 0.8685(6) 0.119(4) Uani 1 1 d . . H90A H 0.787658 -0.088579 0.911583 0.179 Uiso 1 1 calc GR . H90B H 0.819366 -0.068506 0.848903 0.179 Uiso 1 1 calc GR . H90C H 0.752770 -0.075079 0.853463 0.179 Uiso 1 1 calc GR . C91 C 0.7279(4) 0.0420(7) 0.7240(7) 0.127(5) Uani 1 1 d . U H91 H 0.721177 0.081018 0.685440 0.152 Uiso 1 1 calc R . C58 C 0.7077(5) 0.7975(5) 0.0896(5) 0.094(3) Uani 1 1 d . . H58 H 0.712587 0.790566 0.131382 0.113 Uiso 1 1 calc R . C99 C 1.0403(4) -0.0449(6) 0.7895(6) 0.132(4) Uani 1 1 d . U H99A H 1.005527 -0.055406 0.812655 0.198 Uiso 1 1 calc GR . H99B H 1.076747 -0.067107 0.815533 0.198 Uiso 1 1 calc GR . H99C H 1.045028 -0.057488 0.757336 0.198 Uiso 1 1 calc GR . C108 C 0.7419(5) 0.2746(6) 0.9163(5) 0.113(4) Uani 1 1 d . . H10D H 0.736343 0.233131 0.940962 0.170 Uiso 1 1 calc GR . H10E H 0.784428 0.269784 0.906596 0.170 Uiso 1 1 calc GR . H10F H 0.717037 0.295522 0.879460 0.170 Uiso 1 1 calc GR . C52 C 0.4666(4) 0.6644(7) 0.1775(5) 0.104(4) Uani 1 1 d . . H52 H 0.487381 0.618176 0.198189 0.124 Uiso 1 1 calc R . C134 C 0.9042(4) 0.8246(4) 0.7219(5) 0.088(3) Uani 1 1 d . . H13J H 0.904371 0.864354 0.720570 0.131 Uiso 1 1 calc GR . H13K H 0.899514 0.830337 0.681275 0.131 Uiso 1 1 calc GR . H13L H 0.942360 0.792375 0.740219 0.131 Uiso 1 1 calc GR . C79 C 0.9270(5) 0.2027(6) 0.3520(7) 0.121(4) Uani 1 1 d . U H79 H 0.964215 0.205990 0.328652 0.145 Uiso 1 1 calc R . C107 C 0.6574(4) 0.3235(6) 0.9657(6) 0.126(4) Uani 1 1 d . . H10G H 0.631776 0.352685 0.929672 0.188 Uiso 1 1 calc GR . H10H H 0.649178 0.340960 0.994554 0.188 Uiso 1 1 calc GR . H10I H 0.648630 0.283067 0.983139 0.188 Uiso 1 1 calc GR . C115 C 1.0375(5) 0.1832(5) 1.0098(6) 0.108(4) Uani 1 1 d . . H115 H 1.014797 0.152458 1.017596 0.130 Uiso 1 1 calc R . C96 C 0.9629(5) -0.0020(6) 0.6577(5) 0.105(4) Uani 1 1 d . . H96A H 0.983480 -0.040083 0.692619 0.158 Uiso 1 1 calc GR . H96B H 0.972011 -0.008945 0.622063 0.158 Uiso 1 1 calc GR . H96C H 0.919245 0.008050 0.662926 0.158 Uiso 1 1 calc GR . C59 C 0.6553(5) 0.8541(5) 0.0647(5) 0.101(3) Uani 1 1 d . . H59A H 0.649672 0.867020 0.022203 0.151 Uiso 1 1 calc GR . H59B H 0.662287 0.888116 0.069978 0.151 Uiso 1 1 calc GR . H59C H 0.619088 0.844623 0.085408 0.151 Uiso 1 1 calc GR . C55 C 0.4596(5) 0.7707(6) 0.2025(6) 0.110(3) Uani 1 1 d . U H55 H 0.421293 0.760887 0.219395 0.132 Uiso 1 1 calc R . C56 C 0.4808(5) 0.7972(8) 0.2383(8) 0.155(6) Uani 1 1 d . U H56A H 0.494121 0.763789 0.278546 0.233 Uiso 1 1 calc GR . H56B H 0.447490 0.831268 0.240813 0.233 Uiso 1 1 calc GR . H56C H 0.514432 0.813477 0.218650 0.233 Uiso 1 1 calc GR . C93 C 0.6651(5) 0.0315(9) 0.7411(8) 0.166(7) Uani 1 1 d . U H93A H 0.662469 -0.002672 0.733078 0.248 Uiso 1 1 calc GR . H93B H 0.633591 0.070131 0.717385 0.248 Uiso 1 1 calc GR . H93C H 0.659487 0.020260 0.783459 0.248 Uiso 1 1 calc GR . C87 C 0.6838(5) 0.1821(6) 0.7081(5) 0.134(5) Uani 1 1 d . U H87A H 0.646794 0.213104 0.710181 0.200 Uiso 1 1 calc GR . H87B H 0.675238 0.162259 0.685207 0.200 Uiso 1 1 calc GR . H87C H 0.714574 0.203077 0.688469 0.200 Uiso 1 1 calc GR . C54 C 0.4635(5) 0.6773(7) 0.1173(6) 0.126(5) Uani 1 1 d . . H54A H 0.439904 0.721204 0.094057 0.189 Uiso 1 1 calc GR . H54B H 0.444066 0.649511 0.113542 0.189 Uiso 1 1 calc GR . H54C H 0.504290 0.670277 0.102395 0.189 Uiso 1 1 calc GR . C53 C 0.4023(5) 0.6715(7) 0.2036(7) 0.137(5) Uani 1 1 d . . H53A H 0.405704 0.659239 0.246253 0.205 Uiso 1 1 calc GR . H53B H 0.383525 0.644334 0.197849 0.205 Uiso 1 1 calc GR . H53C H 0.377446 0.715340 0.183160 0.205 Uiso 1 1 calc GR . C51 C 0.5659(7) 0.5846(7) 0.2920(5) 0.130(5) Uani 1 1 d . . H51A H 0.578117 0.560054 0.334337 0.195 Uiso 1 1 calc GR . H51B H 0.601824 0.587634 0.268210 0.195 Uiso 1 1 calc GR . H51C H 0.543248 0.563927 0.280799 0.195 Uiso 1 1 calc GR . C81 C 0.9093(6) 0.1492(6) 0.3503(8) 0.166(6) Uani 1 1 d . U H81A H 0.871983 0.145353 0.371387 0.249 Uiso 1 1 calc GR . H81B H 0.941609 0.109703 0.369574 0.249 Uiso 1 1 calc GR . H81C H 0.903160 0.158481 0.308827 0.249 Uiso 1 1 calc GR . C120 C 0.9734(6) 0.2314(7) 0.8703(5) 0.126(4) Uani 1 1 d . . H12M H 0.978243 0.190505 0.904954 0.189 Uiso 1 1 calc GR . H12N H 0.995224 0.225209 0.837110 0.189 Uiso 1 1 calc GR . H12O H 0.930508 0.252228 0.858728 0.189 Uiso 1 1 calc GR . C116 C 1.0919(5) 0.1632(6) 0.9799(7) 0.128(5) Uani 1 1 d . . H11J H 1.080025 0.160162 0.945431 0.192 Uiso 1 1 calc GR . H11K H 1.117434 0.122096 1.007760 0.192 Uiso 1 1 calc GR . H11L H 1.114285 0.194111 0.966544 0.192 Uiso 1 1 calc GR . C117 C 1.0526(6) 0.1736(6) 1.0723(6) 0.125(4) Uani 1 1 d . . H11M H 1.074364 0.203047 1.068349 0.188 Uiso 1 1 calc GR . H11N H 1.077911 0.130406 1.095313 0.188 Uiso 1 1 calc GR . H11O H 1.015225 0.181389 1.092960 0.188 Uiso 1 1 calc GR . C57 C 0.4460(6) 0.8201(6) 0.1414(7) 0.140(4) Uani 1 1 d . U H57A H 0.481811 0.834016 0.125537 0.209 Uiso 1 1 calc GR . H57B H 0.412765 0.855791 0.140988 0.209 Uiso 1 1 calc GR . H57C H 0.434471 0.803803 0.116722 0.209 Uiso 1 1 calc GR . C50 C 0.4722(7) 0.6436(9) 0.3208(7) 0.171(7) Uani 1 1 d . . H50A H 0.456800 0.610981 0.321437 0.256 Uiso 1 1 calc GR . H50B H 0.440550 0.684033 0.304921 0.256 Uiso 1 1 calc GR . H50C H 0.484270 0.632567 0.361410 0.256 Uiso 1 1 calc GR . C153 C 0.8049(3) 0.8645(4) 0.4264(3) 0.065(2) Uani 1 1 d . . H15J H 0.793955 0.900946 0.434953 0.098 Uiso 1 1 calc GR . H15K H 0.844868 0.836919 0.444492 0.098 Uiso 1 1 calc GR . H15L H 0.775152 0.841369 0.442926 0.098 Uiso 1 1 calc GR . C150 C 0.7186(4) 1.0834(4) 0.2782(4) 0.070(2) Uani 1 1 d . . H15M H 0.740562 1.090070 0.241481 0.105 Uiso 1 1 calc GR . H15N H 0.717309 1.116560 0.289508 0.105 Uiso 1 1 calc GR . H15O H 0.677463 1.084801 0.271773 0.105 Uiso 1 1 calc GR . C47 C 0.7244(3) 0.7724(4) 0.8175(3) 0.0596(18) Uani 1 1 d . . C139 C 0.5599(3) 0.8707(4) 0.4840(3) 0.0624(19) Uani 1 1 d . . H139 H 0.581276 0.894210 0.494004 0.075 Uiso 1 1 calc R . C145 C 0.5297(3) 0.8558(4) 0.3813(3) 0.0596(18) Uani 1 1 d . . H145 H 0.565184 0.817296 0.393396 0.072 Uiso 1 1 calc R . C140 C 0.6029(4) 0.8029(4) 0.5065(4) 0.074(2) Uani 1 1 d . . H14S H 0.582627 0.776139 0.502049 0.111 Uiso 1 1 calc GR . H14T H 0.614100 0.786501 0.548606 0.111 Uiso 1 1 calc GR . H14U H 0.639315 0.803129 0.483238 0.111 Uiso 1 1 calc GR . C75 C 0.5854(4) 0.3143(4) 0.2744(4) 0.082(3) Uani 1 1 d . . H75A H 0.552312 0.324697 0.298703 0.122 Uiso 1 1 calc GR . H75B H 0.569000 0.314697 0.239940 0.122 Uiso 1 1 calc GR . H75C H 0.607639 0.345407 0.260550 0.122 Uiso 1 1 calc GR . C125 C 0.6516(4) 0.5865(4) 0.8933(4) 0.073(2) Uani 1 1 d . . H12P H 0.628565 0.576253 0.870853 0.110 Uiso 1 1 calc GR . H12Q H 0.645056 0.564722 0.935926 0.110 Uiso 1 1 calc GR . H12R H 0.694639 0.573157 0.886178 0.110 Uiso 1 1 calc GR . C129 C 0.6434(4) 0.6904(4) 0.6894(4) 0.072(2) Uani 1 1 d . . H12S H 0.612939 0.730214 0.666096 0.108 Uiso 1 1 calc GR . H12T H 0.643674 0.659491 0.675487 0.108 Uiso 1 1 calc GR . H12U H 0.683147 0.697122 0.684569 0.108 Uiso 1 1 calc GR . C137 C 0.9584(4) 0.6624(5) 0.8320(4) 0.079(2) Uani 1 1 d . . H13M H 0.974587 0.662444 0.794461 0.118 Uiso 1 1 calc GR . H13N H 0.981688 0.624437 0.865471 0.118 Uiso 1 1 calc GR . H13O H 0.961335 0.699666 0.834188 0.118 Uiso 1 1 calc GR . C138 C 0.8677(4) 0.6577(5) 0.8950(4) 0.075(2) Uani 1 1 d . . H13P H 0.870696 0.692875 0.901021 0.112 Uiso 1 1 calc GR . H13Q H 0.891140 0.617963 0.926728 0.112 Uiso 1 1 calc GR . H13R H 0.825399 0.658502 0.895985 0.112 Uiso 1 1 calc GR . C61 C 0.6975(4) 0.7268(5) 0.0227(4) 0.089(3) Uani 1 1 d . . H61 H 0.675045 0.697355 0.025602 0.106 Uiso 1 1 calc R . C74 C 0.5904(4) 0.2009(5) 0.3342(4) 0.080(2) Uani 1 1 d . . H74A H 0.616699 0.158620 0.358626 0.121 Uiso 1 1 calc GR . H74B H 0.573589 0.201310 0.299968 0.121 Uiso 1 1 calc GR . H74C H 0.557582 0.212732 0.358049 0.121 Uiso 1 1 calc GR . C92 C 0.7681(4) -0.0109(6) 0.7106(5) 0.099(3) Uani 1 1 d . U H92A H 0.809443 -0.008150 0.705825 0.149 Uiso 1 1 calc GR . H92B H 0.753256 -0.007186 0.673814 0.149 Uiso 1 1 calc GR . H92C H 0.767475 -0.051442 0.743555 0.149 Uiso 1 1 calc GR . C68 C 0.5637(4) 0.2826(5) 0.4274(5) 0.087(3) Uani 1 1 d . . H68A H 0.537170 0.294718 0.393698 0.130 Uiso 1 1 calc GR . H68B H 0.544046 0.306254 0.449873 0.130 Uiso 1 1 calc GR . H68C H 0.571981 0.237488 0.453394 0.130 Uiso 1 1 calc GR . C102 C 1.0286(4) 0.1603(5) 0.6636(5) 0.100(3) Uani 1 1 d . . H10J H 1.056327 0.140774 0.698278 0.150 Uiso 1 1 calc GR . H10K H 1.026108 0.204932 0.641257 0.150 Uiso 1 1 calc GR . H10L H 1.043485 0.139314 0.637922 0.150 Uiso 1 1 calc GR . C62 C 0.6624(5) 0.7928(6) -0.0256(4) 0.101(3) Uani 1 1 d . . H62A H 0.620831 0.804756 -0.013666 0.152 Uiso 1 1 calc GR . H62B H 0.662074 0.791289 -0.063766 0.152 Uiso 1 1 calc GR . H62C H 0.682114 0.823778 -0.029779 0.152 Uiso 1 1 calc GR . C89 C 0.6926(5) 0.0145(6) 0.8834(6) 0.132(5) Uani 1 1 d . . H89A H 0.664582 0.007048 0.863049 0.198 Uiso 1 1 calc GR . H89B H 0.677348 0.057621 0.878953 0.198 Uiso 1 1 calc GR . H89C H 0.696436 -0.015148 0.925751 0.198 Uiso 1 1 calc GR . C119 C 0.9834(5) 0.3374(5) 0.8409(6) 0.115(4) Uani 1 1 d . . H11P H 0.940813 0.358200 0.843510 0.172 Uiso 1 1 calc GR . H11Q H 0.990194 0.337843 0.801719 0.172 Uiso 1 1 calc GR . H11R H 1.008358 0.359779 0.846512 0.172 Uiso 1 1 calc GR . C60 C 0.7671(5) 0.8102(6) 0.0607(5) 0.113(4) Uani 1 1 d . . H60A H 0.801563 0.774791 0.083768 0.169 Uiso 1 1 calc GR . H60B H 0.770164 0.848768 0.060129 0.169 Uiso 1 1 calc GR . H60C H 0.767259 0.815211 0.019806 0.169 Uiso 1 1 calc GR . C66 C 0.7629(5) 0.5970(6) 0.1543(7) 0.147(5) Uani 1 1 d . U H66A H 0.800842 0.565327 0.174095 0.220 Uiso 1 1 calc GR . H66B H 0.755419 0.594573 0.118021 0.220 Uiso 1 1 calc GR . H66C H 0.729743 0.589020 0.181152 0.220 Uiso 1 1 calc GR . C84 C 0.9466(4) 0.3405(6) 0.3184(6) 0.116(4) Uani 1 1 d . . H84A H 0.946693 0.369736 0.276286 0.174 Uiso 1 1 calc GR . H84B H 0.975291 0.299443 0.326142 0.174 Uiso 1 1 calc GR . H84C H 0.958242 0.356921 0.343010 0.174 Uiso 1 1 calc GR . C65 C 0.7863(5) 0.6687(7) 0.1906(5) 0.127(4) Uani 1 1 d . U H65A H 0.755701 0.661835 0.220766 0.190 Uiso 1 1 calc GR . H65B H 0.790494 0.710721 0.177483 0.190 Uiso 1 1 calc GR . H65C H 0.825019 0.636975 0.207748 0.190 Uiso 1 1 calc GR . C118 C 0.9995(5) 0.2735(5) 0.8865(5) 0.104(3) Uani 1 1 d . . H118 H 1.044302 0.257047 0.885925 0.125 Uiso 1 1 calc R . C80 C 0.9438(6) 0.1887(7) 0.4156(7) 0.156(5) Uani 1 1 d . U H80A H 0.955546 0.223759 0.414111 0.234 Uiso 1 1 calc GR . H80B H 0.977563 0.150045 0.432316 0.234 Uiso 1 1 calc GR . H80C H 0.908991 0.183356 0.440682 0.234 Uiso 1 1 calc GR . C24 C 0.6594(3) 0.9373(3) 0.4315(3) 0.0469(15) Uani 1 1 d . . H24 H 0.678538 0.896353 0.461347 0.056 Uiso 1 1 calc R . C113 C 1.0732(5) 0.3194(6) 0.9569(8) 0.157(7) Uani 1 1 d . . H11S H 1.098713 0.277638 0.983574 0.236 Uiso 1 1 calc GR . H11T H 1.083315 0.351482 0.963044 0.236 Uiso 1 1 calc GR . H11U H 1.079991 0.326504 0.915464 0.236 Uiso 1 1 calc GR . C23 C 0.6505(3) 0.9806(3) 0.4523(3) 0.0503(15) Uani 1 1 d . . H23 H 0.635040 1.023641 0.424821 0.060 Uiso 1 1 calc R . C22 C 0.6625(3) 0.9667(3) 0.5123(3) 0.0486(15) Uani 1 1 d . . C21 C 0.6562(3) 1.0056(3) 0.5381(3) 0.0488(15) Uani 1 1 d . . H21 H 0.643326 1.050155 0.516548 0.059 Uiso 1 1 calc R . C20 C 0.6705(3) 0.9737(3) 0.5999(3) 0.0483(15) Uani 1 1 d . . H20 H 0.668460 0.995372 0.623174 0.058 Uiso 1 1 calc R . C19 C 0.6873(3) 0.9106(3) 0.6235(3) 0.0456(14) Uani 1 1 d . . C18 C 0.7034(3) 0.8635(3) 0.6847(3) 0.0506(16) Uani 1 1 d . . H18 H 0.704837 0.877379 0.713867 0.061 Uiso 1 1 calc R . C17 C 0.7167(3) 0.8008(3) 0.7024(3) 0.0532(16) Uani 1 1 d . . H17 H 0.713000 0.791245 0.670770 0.064 Uiso 1 1 calc R . C42 C 0.7800(3) 0.6079(3) 0.7953(3) 0.0528(16) Uani 1 1 d . . C41 C 0.7943(3) 0.5463(3) 0.7999(3) 0.0531(16) Uani 1 1 d . . C40 C 0.7883(4) 0.5239(4) 0.7614(3) 0.070(2) Uani 1 1 d . . H40 H 0.773974 0.548320 0.721066 0.084 Uiso 1 1 calc R . C39 C 0.8072(4) 0.4582(4) 0.7921(4) 0.071(2) Uani 1 1 d . . H39 H 0.808559 0.429601 0.776431 0.086 Uiso 1 1 calc R . C38 C 0.8229(3) 0.4434(3) 0.8473(3) 0.0574(17) Uani 1 1 d . . C37 C 0.8466(3) 0.3830(4) 0.8996(3) 0.0578(18) Uani 1 1 d . . C16 C 0.8894(4) 0.1919(4) 0.9824(3) 0.064(2) Uani 1 1 d . . H16 H 0.875155 0.201688 0.944169 0.077 Uiso 1 1 calc R . C15 C 0.9086(4) 0.1303(4) 1.0145(4) 0.068(2) Uani 1 1 d . . H15 H 0.922403 0.114721 1.054390 0.081 Uiso 1 1 calc R . C14 C 0.9102(4) 0.0848(4) 0.9933(4) 0.077(2) Uani 1 1 d . . C13 C 0.9282(5) 0.0207(4) 1.0225(4) 0.092(3) Uani 1 1 d . . H13 H 0.941709 -0.002189 1.063154 0.110 Uiso 1 1 calc R . C12 C 0.9249(5) -0.0087(4) 0.9860(4) 0.097(3) Uani 1 1 d . . H12 H 0.936127 -0.053039 1.000075 0.116 Uiso 1 1 calc R . C11 C 0.9042(4) 0.0325(4) 0.9297(4) 0.069(2) Uani 1 1 d . . C10 C 0.8964(3) 0.0197(3) 0.8806(3) 0.0594(18) Uani 1 1 d . . H10 H 0.906672 -0.023231 0.888650 0.071 Uiso 1 1 calc R . C9 C 0.8761(3) 0.0629(4) 0.8247(3) 0.0574(18) Uani 1 1 d . . H9 H 0.865432 0.104362 0.821044 0.069 Uiso 1 1 calc R . C36 C 0.8223(3) 0.1607(4) 0.6487(3) 0.0547(17) Uani 1 1 d . . C35 C 0.8054(3) 0.2168(4) 0.5912(3) 0.0574(18) Uani 1 1 d . . C34 C 0.7875(3) 0.2796(4) 0.5756(4) 0.066(2) Uani 1 1 d . . H34 H 0.783918 0.298932 0.601219 0.080 Uiso 1 1 calc R . C33 C 0.7751(3) 0.3103(4) 0.5127(4) 0.064(2) Uani 1 1 d . . H33 H 0.761427 0.354311 0.487992 0.077 Uiso 1 1 calc R . C32 C 0.7871(3) 0.2636(3) 0.4956(3) 0.0548(17) Uani 1 1 d . . C31 C 0.7824(3) 0.2645(4) 0.4370(4) 0.0566(18) Uani 1 1 d . . C8 C 0.7253(3) 0.3468(4) 0.2633(3) 0.0603(18) Uani 1 1 d . . H8 H 0.718208 0.382908 0.269823 0.072 Uiso 1 1 calc R . C7 C 0.7055(4) 0.3633(4) 0.2099(3) 0.067(2) Uani 1 1 d . . H7 H 0.711686 0.331107 0.197784 0.081 Uiso 1 1 calc R . C6 C 0.6751(4) 0.4266(4) 0.1680(3) 0.068(2) Uani 1 1 d . . C5 C 0.6503(4) 0.4504(4) 0.1125(4) 0.069(2) Uani 1 1 d . . H5 H 0.649466 0.424476 0.094451 0.083 Uiso 1 1 calc R . C4 C 0.6263(4) 0.5154(4) 0.0844(4) 0.068(2) Uani 1 1 d . . H4 H 0.607333 0.537248 0.045744 0.081 Uiso 1 1 calc R . C3 C 0.6319(4) 0.5455(4) 0.1160(3) 0.0641(19) Uani 1 1 d . . C2 C 0.6142(4) 0.6117(4) 0.1027(4) 0.066(2) Uani 1 1 d . . H2 H 0.598380 0.641995 0.063829 0.079 Uiso 1 1 calc R . C1 C 0.6188(3) 0.6325(4) 0.1423(4) 0.0624(19) Uani 1 1 d . . H1 H 0.633774 0.597973 0.179649 0.075 Uiso 1 1 calc R . C78 C 0.9054(6) 0.2607(8) 0.2095(6) 0.141(5) Uani 1 1 d . U H78A H 0.868431 0.256114 0.199208 0.212 Uiso 1 1 calc GR . H78B H 0.929769 0.219986 0.239112 0.212 Uiso 1 1 calc GR . H78C H 0.928418 0.275648 0.173708 0.212 Uiso 1 1 calc GR . C168 C 0.5280(4) 1.0346(4) 0.1524(4) 0.114(4) Uani 1 1 d . U H168 H 0.539195 1.054489 0.172356 0.137 Uiso 1 1 calc R . C163 C 0.5578(3) 0.9719(3) 0.1668(3) 0.093(2) Uani 1 1 d G U H163 H 0.589381 0.948910 0.196532 0.112 Uiso 1 1 calc R . C164 C 0.5414(4) 0.9428(3) 0.1375(4) 0.118(3) Uani 1 1 d G U H164 H 0.561752 0.899982 0.147355 0.141 Uiso 1 1 calc R . C165 C 0.4952(5) 0.9765(4) 0.0940(4) 0.159(6) Uani 1 1 d G U H165 H 0.483939 0.956633 0.074001 0.191 Uiso 1 1 calc R . C166 C 0.4653(4) 1.0392(4) 0.0796(5) 0.201(9) Uani 1 1 d G U H166 H 0.433753 1.062211 0.049824 0.241 Uiso 1 1 calc R . C167 C 0.4818(4) 1.0683(3) 0.1088(5) 0.187(8) Uani 1 1 d G U H167 H 0.461380 1.111141 0.099000 0.224 Uiso 1 1 calc R . C181 C 0.6258(3) 0.4824(4) 0.8207(5) 0.131(4) Uani 1 1 d . U H181 H 0.665029 0.471409 0.836777 0.157 Uiso 1 1 calc R . C182 C 0.6179(5) 0.4955(5) 0.7617(5) 0.166(5) Uani 1 1 d G U H182 H 0.651756 0.493565 0.737476 0.199 Uiso 1 1 calc R . C183 C 0.5604(6) 0.5116(5) 0.7382(4) 0.174(5) Uani 1 1 d G U H183 H 0.555033 0.520546 0.697934 0.208 Uiso 1 1 calc R . C184 C 0.5109(4) 0.5144(4) 0.7737(6) 0.170(5) Uani 1 1 d G U H184 H 0.471584 0.525371 0.757693 0.204 Uiso 1 1 calc R . C185 C 0.5187(4) 0.5013(4) 0.8327(5) 0.155(5) Uani 1 1 d G U H185 H 0.484856 0.503215 0.856994 0.186 Uiso 1 1 calc R . C186 C 0.5762(5) 0.4852(4) 0.8562(4) 0.137(4) Uani 1 1 d G U H186 H 0.581578 0.476234 0.896537 0.164 Uiso 1 1 calc R . C172 C 0.8944(4) -0.0561(4) 0.4941(4) 0.111(4) Uani 1 1 d . . H172 H 0.911510 -0.081064 0.473799 0.133 Uiso 1 1 calc R . C171 C 0.9149(3) -0.0059(4) 0.4845(3) 0.120(4) Uani 1 1 d G . H171 H 0.946121 0.003440 0.457523 0.143 Uiso 1 1 calc R . C170 C 0.8899(4) 0.0306(3) 0.5142(4) 0.114(4) Uani 1 1 d G . H170 H 0.903937 0.064932 0.507616 0.137 Uiso 1 1 calc R . C169 C 0.8443(4) 0.0170(4) 0.5536(3) 0.109(4) Uani 1 1 d G . H169 H 0.827143 0.041920 0.573985 0.130 Uiso 1 1 calc R . C174 C 0.8237(3) -0.0332(4) 0.5633(3) 0.112(4) Uani 1 1 d G . H174 H 0.792531 -0.042584 0.590261 0.134 Uiso 1 1 calc R . C173 C 0.8488(4) -0.0698(3) 0.5336(3) 0.106(4) Uani 1 1 d G . H173 H 0.834714 -0.104076 0.540169 0.127 Uiso 1 1 calc R . C190 C 1.0816(3) 0.4960(4) 0.8718(6) 0.161(5) Uani 1 1 d . U H190 H 1.122218 0.496875 0.867554 0.193 Uiso 1 1 calc R . C189 C 1.0520(6) 0.4957(4) 0.8269(4) 0.170(5) Uani 1 1 d G U H189 H 1.072459 0.496385 0.792037 0.205 Uiso 1 1 calc R . C188 C 0.9925(6) 0.4943(4) 0.8330(4) 0.161(5) Uani 1 1 d G U H188 H 0.972329 0.494129 0.802378 0.193 Uiso 1 1 calc R . C187 C 0.9626(3) 0.4933(4) 0.8840(5) 0.144(4) Uani 1 1 d G U H187 H 0.921958 0.492363 0.888236 0.173 Uiso 1 1 calc R . C192 C 0.9922(4) 0.4936(5) 0.9289(4) 0.148(5) Uani 1 1 d G U H192 H 0.971717 0.492853 0.963753 0.177 Uiso 1 1 calc R . C191 C 1.0516(4) 0.4949(5) 0.9228(5) 0.155(5) Uani 1 1 d G U H191 H 1.071847 0.495109 0.953413 0.186 Uiso 1 1 calc R . C158 C 0.8438(6) 0.5935(7) 0.5475(7) 0.122(4) Uani 1 1 d . . H158 H 0.869264 0.555992 0.546565 0.147 Uiso 1 1 calc R . C159 C 0.8180(6) 0.6442(7) 0.4947(6) 0.124(4) Uani 1 1 d . . H159 H 0.823345 0.642775 0.457481 0.149 Uiso 1 1 calc R . C160 C 0.7821(6) 0.6998(5) 0.5008(6) 0.106(3) Uani 1 1 d . . H160 H 0.764738 0.736968 0.465858 0.127 Uiso 1 1 calc R . C161 C 0.7722(5) 0.7011(5) 0.5541(5) 0.094(3) Uani 1 1 d . . H161 H 0.746667 0.737775 0.556529 0.112 Uiso 1 1 calc R . C162 C 0.7991(5) 0.6495(6) 0.6041(5) 0.096(3) Uani 1 1 d . . H162 H 0.793873 0.651016 0.641302 0.115 Uiso 1 1 calc R . C157 C 0.8334(6) 0.5957(7) 0.6018(5) 0.127(5) Uani 1 1 d . . H157 H 0.850466 0.559494 0.637506 0.152 Uiso 1 1 calc R . C77 C 0.8568(6) 0.3715(6) 0.1887(4) 0.109(4) Uani 1 1 d . U H77A H 0.814080 0.375285 0.185579 0.163 Uiso 1 1 calc GR . H77B H 0.874333 0.381268 0.149586 0.163 Uiso 1 1 calc GR . H77C H 0.860491 0.400965 0.202905 0.163 Uiso 1 1 calc GR . C105 C 0.7663(7) 0.1635(6) 1.0680(7) 0.147(5) Uani 1 1 d . U H10M H 0.758229 0.177877 1.025619 0.221 Uiso 1 1 calc GR . H10N H 0.737406 0.141436 1.091555 0.221 Uiso 1 1 calc GR . H10O H 0.807351 0.134990 1.079506 0.221 Uiso 1 1 calc GR . C76 C 0.8904(7) 0.3039(6) 0.2330(6) 0.131(4) Uani 1 1 d . U H76 H 0.930780 0.308071 0.236878 0.157 Uiso 1 1 calc R . C175 C 1.0148(5) 0.3728(5) 0.4423(5) 0.171(7) Uani 1 1 d . . H175 H 1.037655 0.401763 0.425842 0.205 Uiso 1 1 calc R . C176 C 0.9523(5) 0.3946(4) 0.4419(6) 0.173(7) Uani 1 1 d G . H176 H 0.932422 0.438462 0.425109 0.207 Uiso 1 1 calc R . C177 C 0.9188(3) 0.3521(5) 0.4661(6) 0.199(9) Uani 1 1 d G . H177 H 0.876096 0.367007 0.465764 0.239 Uiso 1 1 calc R . C178 C 0.9479(4) 0.2879(5) 0.4906(5) 0.162(7) Uani 1 1 d G . H178 H 0.925003 0.258852 0.507152 0.195 Uiso 1 1 calc R . C179 C 1.0104(4) 0.2661(4) 0.4911(5) 0.134(5) Uani 1 1 d G . H179 H 1.030236 0.222153 0.507886 0.161 Uiso 1 1 calc R . C180 C 1.0438(3) 0.3085(6) 0.4669(5) 0.180(8) Uani 1 1 d G . H180 H 1.086563 0.293607 0.467232 0.216 Uiso 1 1 calc R . C103 C 0.7600(7) 0.2179(6) 1.0790(6) 0.125(4) Uani 1 1 d . U H103 H 0.716374 0.235243 1.066261 0.150 Uiso 1 1 calc R . C104 C 0.7465(10) 0.2198(9) 1.1335(7) 0.203(8) Uani 1 1 d . U H10P H 0.721283 0.262137 1.126477 0.304 Uiso 1 1 calc DGR . H10Q H 0.783937 0.209490 1.155012 0.304 Uiso 1 1 calc GR . H10R H 0.724703 0.189306 1.157165 0.304 Uiso 1 1 calc DGR . 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 Ru6 0.0438(4) 0.0499(4) 0.0460(4) -0.0199(3) -0.0004(2) -0.0173(2) Ru5 0.0511(4) 0.0490(4) 0.0492(4) -0.0180(3) -0.0024(2) -0.0141(3) Ru3 0.0444(4) 0.0589(5) 0.0629(5) -0.0296(3) -0.0051(2) -0.0115(3) Ru2 0.0666(5) 0.0569(5) 0.0551(4) -0.0260(3) 0.0116(3) -0.0289(3) Ru4 0.0673(5) 0.0480(4) 0.0575(5) -0.0204(3) -0.0132(3) -0.0098(3) Ru1 0.0570(4) 0.0631(5) 0.0644(5) -0.0359(3) -0.0053(3) -0.0108(3) S2 0.0871(14) 0.0487(11) 0.0604(12) -0.0208(9) -0.0149(10) -0.0100(10) S1 0.0999(15) 0.0622(13) 0.0557(11) -0.0301(10) -0.0006(10) -0.0269(11) S3 0.0530(9) 0.0481(10) 0.0513(10) -0.0214(8) -0.0015(7) -0.0174(7) P10 0.0525(10) 0.0554(12) 0.0643(12) -0.0267(10) -0.0005(8) -0.0189(8) P9 0.0518(10) 0.0577(12) 0.0564(11) -0.0157(9) -0.0022(8) -0.0156(9) P6 0.0442(10) 0.0755(14) 0.0642(12) -0.0260(11) -0.0031(9) -0.0123(9) P3 0.0644(12) 0.0653(13) 0.0562(11) -0.0248(10) 0.0078(9) -0.0300(10) P2 0.0639(12) 0.0827(16) 0.0700(13) -0.0443(12) 0.0099(10) -0.0272(11) P5 0.0459(10) 0.0863(16) 0.0785(14) -0.0439(13) 0.0040(9) -0.0159(10) P7 0.0774(14) 0.0748(15) 0.0589(12) -0.0189(11) -0.0057(10) -0.0302(12) P4 0.0735(14) 0.0812(16) 0.0937(17) -0.0437(14) 0.0362(13) -0.0361(12) P1 0.0637(13) 0.114(2) 0.111(2) -0.0808(18) 0.0184(13) -0.0342(13) P8 0.0650(13) 0.0768(17) 0.0891(17) -0.0284(14) -0.0095(12) -0.0103(11) P12 0.0456(9) 0.0565(11) 0.0532(10) -0.0249(9) 0.0026(8) -0.0209(8) P11 0.0451(9) 0.0549(11) 0.0500(10) -0.0229(9) 0.0029(7) -0.0199(8) O7 0.051(2) 0.061(3) 0.052(3) -0.027(3) 0.001(2) -0.019(2) O1 0.052(2) 0.052(3) 0.050(3) -0.022(2) -0.004(2) -0.016(2) O6 0.053(2) 0.055(3) 0.049(3) -0.024(2) -0.001(2) -0.019(2) O12 0.052(3) 0.056(3) 0.051(3) -0.019(2) -0.001(2) -0.017(2) O13 0.056(3) 0.047(3) 0.051(3) -0.015(2) -0.006(2) -0.015(2) O3 0.052(2) 0.051(3) 0.053(3) -0.018(2) -0.003(2) -0.018(2) O5 0.055(3) 0.057(3) 0.062(3) -0.031(3) -0.001(2) -0.012(2) O9 0.057(3) 0.069(4) 0.058(3) -0.030(3) -0.008(2) -0.011(2) O14 0.076(3) 0.050(3) 0.058(3) -0.021(2) -0.007(2) -0.017(2) O8 0.047(3) 0.066(3) 0.061(3) -0.027(3) -0.002(2) -0.011(2) O10 0.057(3) 0.062(3) 0.053(3) -0.025(3) 0.001(2) -0.020(2) O4 0.069(3) 0.056(3) 0.058(3) -0.031(3) -0.002(2) -0.015(2) O11 0.069(3) 0.065(3) 0.064(3) -0.032(3) 0.013(3) -0.025(3) O20 0.090(4) 0.074(4) 0.055(3) -0.032(3) 0.006(3) -0.025(3) O19 0.144(6) 0.078(4) 0.060(4) -0.024(3) -0.034(4) -0.003(4) O16 0.102(5) 0.088(5) 0.088(5) -0.026(4) -0.044(4) -0.012(4) O21 0.056(3) 0.051(3) 0.077(4) -0.020(3) 0.009(3) -0.018(2) O15 0.078(3) 0.045(3) 0.066(3) -0.016(3) -0.016(3) -0.013(2) O2 0.046(2) 0.060(3) 0.062(3) -0.024(3) -0.004(2) -0.013(2) O18 0.059(3) 0.066(4) 0.126(5) -0.047(4) -0.006(3) -0.010(3) O17 0.124(5) 0.093(5) 0.097(4) -0.066(4) 0.048(4) -0.072(4) C26 0.059(4) 0.059(5) 0.057(4) -0.031(4) -0.006(3) -0.014(3) C141 0.059(4) 0.075(5) 0.065(5) -0.038(4) 0.015(4) -0.029(4) C151 0.043(3) 0.064(5) 0.073(5) -0.033(4) 0.004(3) -0.019(3) C148 0.053(4) 0.073(5) 0.067(5) -0.036(4) 0.010(3) -0.031(4) C142 0.054(4) 0.057(4) 0.048(4) -0.018(3) -0.001(3) -0.020(3) C25 0.051(4) 0.068(5) 0.062(5) -0.038(4) 0.009(3) -0.017(4) C30 0.035(3) 0.058(4) 0.054(4) -0.024(4) 0.002(3) -0.017(3) C143 0.055(4) 0.067(5) 0.059(4) -0.025(4) -0.001(3) -0.017(4) C144 0.055(4) 0.056(4) 0.054(4) -0.030(4) 0.003(3) -0.006(3) C154 0.062(4) 0.076(5) 0.056(4) -0.031(4) 0.009(3) -0.033(4) C29 0.046(4) 0.075(5) 0.061(4) -0.039(4) 0.003(3) -0.021(3) C48 0.052(4) 0.063(5) 0.050(4) -0.021(4) 0.008(3) -0.029(4) C130 0.047(4) 0.066(5) 0.067(5) -0.029(4) 0.004(3) -0.017(3) C124 0.061(4) 0.062(5) 0.067(5) -0.025(4) 0.013(4) -0.018(4) C156 0.055(4) 0.073(5) 0.057(4) -0.023(4) -0.005(3) -0.022(4) C70 0.081(5) 0.060(5) 0.059(4) -0.024(4) 0.005(4) -0.035(4) C155 0.074(5) 0.105(7) 0.062(5) -0.042(5) 0.017(4) -0.056(5) C72 0.088(6) 0.064(5) 0.071(5) -0.024(4) 0.007(4) -0.037(4) C147 0.062(4) 0.091(6) 0.077(5) -0.052(5) 0.003(4) -0.028(4) C28 0.086(5) 0.059(5) 0.054(4) -0.024(4) -0.009(4) -0.013(4) C126 0.084(5) 0.077(6) 0.055(4) -0.025(4) 0.008(4) -0.027(5) C133 0.065(5) 0.056(5) 0.096(6) -0.031(5) -0.015(4) -0.013(4) C83 0.086(6) 0.098(7) 0.104(7) -0.055(6) 0.027(5) -0.058(6) C131 0.046(4) 0.070(5) 0.073(5) -0.034(4) 0.005(3) -0.019(3) C94 0.052(4) 0.083(6) 0.075(5) -0.036(5) -0.002(4) 0.000(4) C123 0.066(5) 0.082(6) 0.087(6) -0.037(5) 0.012(5) -0.019(4) C149 0.072(5) 0.089(6) 0.075(5) -0.041(5) 0.005(4) -0.045(5) C136 0.062(4) 0.060(5) 0.059(4) -0.020(4) -0.005(4) -0.011(4) C44 0.068(5) 0.060(5) 0.064(5) -0.022(4) 0.015(4) -0.039(4) C152 0.048(4) 0.060(5) 0.087(6) -0.036(4) -0.004(4) -0.011(3) C128 0.062(5) 0.070(6) 0.086(6) -0.018(5) -0.019(4) -0.026(4) C27 0.101(6) 0.048(5) 0.070(5) -0.028(4) -0.018(5) -0.011(4) C109 0.079(6) 0.089(7) 0.066(5) -0.026(5) -0.001(4) -0.016(5) C73 0.089(6) 0.095(7) 0.063(5) -0.034(5) 0.011(4) -0.050(5) C97 0.046(4) 0.110(5) 0.062(4) -0.005(4) -0.010(3) -0.022(4) C121 0.063(5) 0.067(5) 0.070(5) -0.020(4) 0.002(4) -0.017(4) C127 0.056(4) 0.062(5) 0.074(5) -0.029(4) -0.007(4) -0.017(4) C132 0.066(5) 0.081(6) 0.060(5) -0.027(4) 0.004(4) -0.022(4) C67 0.060(4) 0.061(5) 0.075(5) -0.025(4) 0.010(4) -0.028(4) C46 0.106(7) 0.058(5) 0.081(6) -0.036(5) -0.018(5) -0.013(5) C122 0.053(4) 0.060(5) 0.083(6) -0.020(4) -0.007(4) -0.016(4) C135 0.067(5) 0.091(7) 0.131(8) -0.073(7) 0.007(5) -0.030(5) C95 0.064(5) 0.110(8) 0.082(6) -0.043(6) 0.001(5) -0.005(5) C45 0.045(4) 0.075(6) 0.082(6) -0.037(5) -0.004(4) -0.015(4) C110 0.116(8) 0.095(8) 0.075(6) -0.049(6) -0.016(6) 0.005(6) C146 0.082(6) 0.111(8) 0.123(8) -0.081(7) 0.042(6) -0.064(6) C82 0.066(5) 0.092(7) 0.113(8) -0.047(6) 0.030(5) -0.043(5) C100 0.057(4) 0.096(7) 0.074(5) -0.021(5) -0.005(4) -0.032(4) C88 0.078(6) 0.087(7) 0.087(6) -0.032(6) 0.016(5) -0.023(5) C71 0.086(6) 0.070(5) 0.058(5) -0.019(4) 0.007(4) -0.037(5) C69 0.067(5) 0.074(6) 0.095(7) -0.036(5) -0.003(5) -0.016(4) C43 0.085(6) 0.062(5) 0.095(7) -0.038(5) -0.013(5) -0.020(5) C111 0.083(6) 0.097(7) 0.069(6) -0.032(5) 0.002(5) -0.018(5) C114 0.092(7) 0.092(8) 0.112(8) -0.043(7) -0.039(6) -0.013(6) C101 0.082(6) 0.094(7) 0.112(8) -0.047(6) 0.010(6) -0.049(5) C64 0.063(5) 0.115(7) 0.107(7) -0.047(7) 0.002(5) -0.021(5) C106 0.078(6) 0.100(7) 0.090(7) -0.040(6) -0.007(5) -0.040(5) C98 0.054(5) 0.213(11) 0.102(7) -0.067(8) -0.012(5) -0.031(6) C112 0.063(5) 0.074(7) 0.126(9) -0.008(6) -0.027(5) -0.016(5) C49 0.084(7) 0.170(12) 0.111(8) -0.089(9) 0.039(6) -0.070(8) C85 0.053(4) 0.084(7) 0.110(6) -0.019(4) 0.009(4) -0.017(4) C63 0.074(6) 0.138(10) 0.128(9) -0.088(8) 0.034(6) -0.048(6) C86 0.084(7) 0.101(8) 0.154(9) -0.061(7) 0.037(6) -0.031(6) C90 0.071(6) 0.081(7) 0.141(10) -0.005(7) 0.017(6) -0.012(5) C91 0.052(4) 0.183(10) 0.211(13) -0.142(10) 0.014(6) -0.038(5) C58 0.093(7) 0.110(9) 0.090(7) -0.049(7) 0.007(6) -0.037(6) C99 0.065(6) 0.108(6) 0.160(11) 0.004(5) -0.058(6) -0.020(5) C108 0.126(9) 0.116(9) 0.108(9) -0.048(8) -0.036(7) -0.039(7) C52 0.063(5) 0.160(11) 0.118(9) -0.087(9) 0.008(6) -0.035(6) C134 0.079(6) 0.073(6) 0.122(8) -0.041(6) 0.001(5) -0.038(5) C79 0.074(6) 0.095(8) 0.171(9) -0.056(8) 0.035(7) -0.011(5) C107 0.062(6) 0.152(12) 0.164(12) -0.062(10) 0.008(7) -0.048(7) C115 0.077(6) 0.053(6) 0.167(12) -0.038(7) -0.002(7) 0.002(5) C96 0.081(6) 0.134(10) 0.099(8) -0.072(8) 0.003(6) 0.002(6) C59 0.122(9) 0.085(7) 0.091(7) -0.040(6) 0.023(6) -0.031(7) C55 0.083(6) 0.138(9) 0.160(9) -0.107(7) 0.035(7) -0.046(7) C56 0.079(7) 0.221(15) 0.275(14) -0.210(14) 0.033(8) -0.039(8) C93 0.063(5) 0.285(18) 0.253(17) -0.197(16) 0.034(7) -0.076(8) C87 0.069(6) 0.121(10) 0.121(7) -0.005(6) 0.014(5) 0.009(6) C54 0.071(6) 0.202(15) 0.146(11) -0.102(11) 0.027(7) -0.063(8) C53 0.099(8) 0.199(15) 0.176(13) -0.121(12) 0.038(9) -0.079(9) C51 0.183(14) 0.155(13) 0.088(8) -0.056(9) 0.031(8) -0.103(12) C81 0.095(8) 0.078(8) 0.292(18) -0.072(10) 0.041(10) -0.009(6) C120 0.138(10) 0.142(12) 0.104(9) -0.061(9) 0.052(8) -0.054(9) C116 0.105(8) 0.087(8) 0.178(13) -0.053(9) 0.034(9) -0.027(7) C117 0.131(10) 0.092(9) 0.127(11) -0.036(8) -0.047(8) -0.003(7) C57 0.141(11) 0.095(9) 0.189(9) -0.083(8) 0.033(8) -0.020(8) C50 0.141(12) 0.27(2) 0.163(14) -0.122(15) 0.076(11) -0.126(14) C153 0.052(4) 0.068(5) 0.067(5) -0.021(4) -0.008(3) -0.017(4) C150 0.069(5) 0.058(5) 0.086(6) -0.030(4) 0.006(4) -0.027(4) C47 0.061(4) 0.061(5) 0.048(4) -0.017(4) 0.000(3) -0.017(4) C139 0.066(4) 0.064(5) 0.055(4) -0.020(4) 0.001(3) -0.027(4) C145 0.056(4) 0.063(5) 0.066(5) -0.031(4) 0.006(3) -0.026(4) C140 0.072(5) 0.065(5) 0.058(5) -0.009(4) 0.002(4) -0.014(4) C75 0.066(5) 0.096(7) 0.066(5) -0.009(5) -0.014(4) -0.038(5) C125 0.068(5) 0.073(6) 0.072(5) -0.025(5) 0.005(4) -0.023(4) C129 0.069(5) 0.077(6) 0.070(5) -0.031(5) -0.012(4) -0.018(4) C137 0.061(5) 0.090(7) 0.086(6) -0.038(5) -0.008(4) -0.022(4) C138 0.067(5) 0.093(7) 0.061(5) -0.028(5) -0.005(4) -0.026(4) C61 0.093(7) 0.106(8) 0.079(6) -0.054(6) 0.005(5) -0.026(6) C74 0.077(5) 0.092(7) 0.079(6) -0.030(5) -0.001(5) -0.045(5) C92 0.068(5) 0.142(9) 0.143(9) -0.098(8) 0.019(5) -0.055(5) C68 0.077(6) 0.102(7) 0.104(7) -0.058(6) 0.031(5) -0.044(5) C102 0.055(5) 0.104(8) 0.110(8) -0.015(6) 0.006(5) -0.036(5) C62 0.107(8) 0.122(9) 0.070(6) -0.044(6) 0.000(6) -0.025(7) C89 0.101(8) 0.121(10) 0.142(11) -0.040(8) 0.071(8) -0.039(7) C119 0.099(8) 0.094(8) 0.131(10) -0.043(8) 0.038(7) -0.024(6) C60 0.116(8) 0.129(10) 0.124(9) -0.072(8) 0.045(7) -0.065(8) C66 0.065(6) 0.085(7) 0.236(16) -0.044(9) -0.017(8) 0.013(5) C84 0.067(6) 0.134(10) 0.131(10) -0.044(8) 0.024(6) -0.041(6) C65 0.069(6) 0.178(12) 0.101(8) -0.055(8) -0.022(5) 0.002(7) C118 0.089(7) 0.075(7) 0.118(9) -0.028(7) 0.008(6) -0.012(6) C80 0.085(8) 0.142(12) 0.157(10) -0.031(10) 0.013(7) 0.015(7) C24 0.050(3) 0.044(4) 0.049(4) -0.019(3) 0.005(3) -0.019(3) C113 0.082(7) 0.081(8) 0.30(2) -0.064(11) -0.036(10) -0.028(6) C23 0.047(3) 0.055(4) 0.049(4) -0.021(3) 0.001(3) -0.017(3) C22 0.040(3) 0.056(4) 0.050(4) -0.023(3) -0.003(3) -0.014(3) C21 0.043(3) 0.054(4) 0.051(4) -0.021(3) 0.004(3) -0.021(3) C20 0.048(3) 0.054(4) 0.050(4) -0.023(3) 0.003(3) -0.024(3) C19 0.040(3) 0.049(4) 0.050(4) -0.022(3) 0.005(3) -0.016(3) C18 0.049(3) 0.062(5) 0.050(4) -0.029(3) 0.000(3) -0.021(3) C17 0.052(4) 0.057(4) 0.052(4) -0.023(3) 0.001(3) -0.018(3) C42 0.041(3) 0.052(4) 0.056(4) -0.013(3) -0.004(3) -0.016(3) C41 0.057(4) 0.043(4) 0.051(4) -0.014(3) -0.011(3) -0.010(3) C40 0.092(6) 0.065(5) 0.045(4) -0.017(4) -0.003(4) -0.021(4) C39 0.099(6) 0.060(5) 0.062(5) -0.033(4) -0.002(4) -0.022(4) C38 0.056(4) 0.052(4) 0.063(4) -0.025(4) 0.001(3) -0.015(3) C37 0.052(4) 0.051(4) 0.059(4) -0.014(4) 0.000(3) -0.017(3) C16 0.078(5) 0.052(5) 0.054(4) -0.024(4) -0.015(4) -0.003(4) C15 0.090(6) 0.053(5) 0.057(4) -0.021(4) -0.022(4) -0.015(4) C14 0.097(6) 0.058(5) 0.075(6) -0.028(4) -0.022(5) -0.015(4) C13 0.144(9) 0.050(5) 0.073(6) -0.024(4) -0.034(6) -0.013(5) C12 0.149(9) 0.051(5) 0.087(7) -0.028(5) -0.048(6) -0.011(5) C11 0.080(5) 0.053(5) 0.066(5) -0.024(4) -0.016(4) -0.004(4) C10 0.063(4) 0.043(4) 0.065(5) -0.021(4) -0.010(4) -0.005(3) C9 0.049(4) 0.060(5) 0.070(5) -0.029(4) -0.002(3) -0.022(3) C36 0.037(3) 0.055(4) 0.071(5) -0.027(4) -0.008(3) -0.009(3) C35 0.050(4) 0.065(5) 0.061(4) -0.029(4) -0.003(3) -0.019(3) C34 0.058(4) 0.074(6) 0.072(5) -0.043(5) -0.001(4) -0.008(4) C33 0.066(4) 0.061(5) 0.079(5) -0.039(4) 0.007(4) -0.025(4) C32 0.042(3) 0.057(5) 0.067(5) -0.029(4) -0.002(3) -0.015(3) C31 0.039(3) 0.062(5) 0.071(5) -0.030(4) 0.011(3) -0.020(3) C8 0.075(5) 0.054(4) 0.057(4) -0.026(4) 0.012(4) -0.027(4) C7 0.090(6) 0.058(5) 0.059(5) -0.026(4) 0.017(4) -0.032(4) C6 0.094(6) 0.078(6) 0.053(4) -0.039(4) 0.018(4) -0.043(5) C5 0.093(6) 0.063(5) 0.067(5) -0.039(4) 0.008(4) -0.029(4) C4 0.085(5) 0.076(6) 0.056(4) -0.034(4) 0.000(4) -0.033(4) C3 0.068(5) 0.072(5) 0.059(4) -0.032(4) 0.005(4) -0.025(4) C2 0.085(5) 0.058(5) 0.057(4) -0.028(4) -0.009(4) -0.017(4) C1 0.058(4) 0.072(5) 0.063(5) -0.033(4) 0.006(4) -0.022(4) C78 0.126(9) 0.199(13) 0.135(9) -0.123(10) 0.003(7) -0.019(8) C168 0.106(7) 0.100(5) 0.115(8) -0.036(5) -0.036(6) -0.008(5) C163 0.081(5) 0.092(5) 0.074(6) -0.015(4) -0.005(4) -0.016(4) C164 0.120(8) 0.096(6) 0.114(8) -0.032(6) -0.019(6) -0.018(5) C165 0.190(12) 0.118(8) 0.161(11) -0.056(8) -0.077(9) -0.016(7) C166 0.244(16) 0.123(8) 0.205(15) -0.061(9) -0.150(14) 0.019(8) C167 0.205(13) 0.102(7) 0.223(14) -0.062(8) -0.138(12) 0.025(8) C181 0.115(6) 0.082(8) 0.164(8) -0.021(8) -0.025(6) -0.030(6) C182 0.173(9) 0.123(12) 0.179(9) -0.052(10) -0.035(7) -0.025(9) C183 0.196(10) 0.122(12) 0.207(10) -0.075(10) -0.060(7) -0.027(10) C184 0.164(9) 0.088(9) 0.239(11) -0.054(10) -0.062(8) -0.018(9) C185 0.122(6) 0.103(9) 0.219(10) -0.037(9) -0.023(7) -0.051(7) C186 0.116(6) 0.086(8) 0.188(9) -0.033(7) -0.013(6) -0.041(7) C172 0.090(7) 0.120(10) 0.133(10) -0.070(9) 0.001(7) -0.021(7) C171 0.100(8) 0.195(14) 0.122(9) -0.095(10) 0.051(7) -0.097(9) C170 0.157(11) 0.122(10) 0.087(7) -0.047(7) 0.018(8) -0.075(9) C169 0.112(9) 0.115(10) 0.091(8) -0.059(7) -0.004(7) 0.001(7) C174 0.050(5) 0.170(13) 0.089(7) -0.036(8) -0.006(5) -0.031(6) C173 0.134(10) 0.107(9) 0.076(7) -0.018(6) -0.011(6) -0.064(8) C190 0.135(9) 0.078(8) 0.210(11) -0.028(9) 0.026(6) -0.017(7) C189 0.183(10) 0.078(9) 0.198(11) -0.029(9) 0.028(8) -0.026(9) C188 0.188(11) 0.073(8) 0.177(10) -0.024(8) 0.002(7) -0.029(9) C187 0.136(9) 0.097(9) 0.183(10) -0.038(9) -0.007(6) -0.045(8) C192 0.107(6) 0.130(11) 0.198(10) -0.060(9) 0.000(7) -0.042(7) C191 0.103(6) 0.127(11) 0.212(11) -0.055(9) 0.010(6) -0.036(7) C158 0.104(9) 0.115(10) 0.149(12) -0.073(10) 0.000(8) -0.008(7) C159 0.122(10) 0.131(12) 0.106(9) -0.038(9) -0.017(8) -0.035(9) C160 0.128(9) 0.074(7) 0.105(9) -0.027(6) -0.034(7) -0.025(7) C161 0.092(7) 0.090(8) 0.099(8) -0.036(7) -0.014(6) -0.030(6) C162 0.094(7) 0.101(8) 0.093(8) -0.041(7) -0.010(6) -0.028(6) C157 0.154(12) 0.120(11) 0.071(7) -0.027(7) -0.003(7) -0.015(9) C77 0.148(9) 0.126(9) 0.071(6) -0.043(6) 0.033(6) -0.076(8) C105 0.170(11) 0.103(8) 0.170(11) -0.064(8) 0.067(9) -0.055(8) C76 0.151(8) 0.127(8) 0.111(7) -0.058(6) 0.073(6) -0.049(6) C175 0.125(12) 0.25(2) 0.207(18) -0.141(18) 0.037(12) -0.094(14) C176 0.124(12) 0.142(14) 0.24(2) -0.068(14) -0.002(13) -0.044(11) C177 0.113(11) 0.182(19) 0.33(3) -0.111(19) -0.003(14) -0.073(13) C178 0.067(7) 0.094(9) 0.250(18) -0.009(11) 0.003(9) -0.028(6) C179 0.090(8) 0.107(10) 0.144(11) -0.002(8) -0.019(7) -0.025(7) C180 0.081(8) 0.137(14) 0.28(2) -0.062(15) 0.034(11) -0.027(9) C103 0.143(8) 0.111(7) 0.122(6) -0.050(6) 0.040(6) -0.053(6) C104 0.322(18) 0.162(13) 0.128(8) -0.067(9) 0.061(11) -0.088(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle P12 Ru6 P11 175.92(7) P12 Ru6 C30 92.60(14) P11 Ru6 C30 87.57(14) O7 Ru6 P12 88.64(12) O7 Ru6 P11 93.48(12) O7 Ru6 C30 29.33(19) O6 Ru6 P12 92.47(12) O6 Ru6 P11 85.67(12) O6 Ru6 O7 58.55(17) O6 Ru6 C30 29.34(18) C48 Ru6 P12 90.1(2) C48 Ru6 P11 92.4(2) C48 Ru6 O7 111.1(3) C48 Ru6 O6 169.2(3) C48 Ru6 C30 140.1(3) C48 Ru6 C24 91.7(3) C24 Ru6 P12 90.11(18) C24 Ru6 P11 86.59(18) C24 Ru6 O7 157.2(2) C24 Ru6 O6 98.8(2) C24 Ru6 C30 128.1(2) P10 Ru5 P9 174.69(7) O12 Ru5 P10 89.51(12) O12 Ru5 P9 86.65(13) O12 Ru5 O13 58.69(17) O13 Ru5 P10 88.26(12) O13 Ru5 P9 86.61(12) C47 Ru5 P10 91.3(2) C47 Ru5 P9 92.1(2) C47 Ru5 O12 173.6(3) C47 Ru5 O13 115.0(3) C47 Ru5 C17 89.5(3) C17 Ru5 P10 91.16(19) C17 Ru5 P9 92.94(19) C17 Ru5 O12 96.9(2) C17 Ru5 O13 155.5(2) P6 Ru3 C36 85.72(15) P5 Ru3 P6 177.03(8) P5 Ru3 C36 91.54(15) O9 Ru3 P6 87.41(14) O9 Ru3 P5 89.64(14) O9 Ru3 C36 29.4(2) O8 Ru3 P6 87.17(13) O8 Ru3 P5 91.02(13) O8 Ru3 O9 58.81(19) O8 Ru3 C36 29.4(2) C45 Ru3 P6 89.5(2) C45 Ru3 P5 91.8(2) C45 Ru3 O9 110.8(3) C45 Ru3 O8 169.3(3) C45 Ru3 C9 92.5(4) C45 Ru3 C36 140.1(3) C9 Ru3 P6 92.8(2) C9 Ru3 P5 89.8(2) C9 Ru3 O9 156.7(3) C9 Ru3 O8 97.9(3) C9 Ru3 C36 127.3(3) P3 Ru2 P4 173.99(9) P3 Ru2 C31 87.45(15) P4 Ru2 C31 89.29(15) O10 Ru2 P3 88.87(13) O10 Ru2 P4 90.77(14) O10 Ru2 O11 58.53(18) O10 Ru2 C31 29.4(2) O11 Ru2 P3 87.74(14) O11 Ru2 P4 86.95(14) O11 Ru2 C31 29.1(2) C44 Ru2 P3 89.8(2) C44 Ru2 P4 90.0(2) C44 Ru2 O10 174.3(3) C44 Ru2 O11 115.9(3) C44 Ru2 C31 144.9(3) C44 Ru2 C8 89.8(3) C8 Ru2 P3 92.2(2) C8 Ru2 P4 93.9(2) C8 Ru2 O10 95.8(3) C8 Ru2 O11 154.4(2) C8 Ru2 C31 125.3(3) P8 Ru4 P7 176.98(9) O14 Ru4 P7 88.40(15) O14 Ru4 P8 91.21(15) O14 Ru4 O15 58.13(18) O15 Ru4 P7 88.44(15) O15 Ru4 P8 88.82(15) C46 Ru4 P7 88.6(3) C46 Ru4 P8 91.5(3) C46 Ru4 O14 174.0(3) C46 Ru4 O15 116.6(3) C46 Ru4 C16 90.5(3) C16 Ru4 P7 93.4(2) C16 Ru4 P8 89.6(2) C16 Ru4 O14 94.9(3) C16 Ru4 O15 152.9(3) P2 Ru1 P1 177.54(8) P2 Ru1 C25 88.38(16) P1 Ru1 C25 89.26(16) O5 Ru1 P2 88.14(13) O5 Ru1 P1 90.09(13) O5 Ru1 C25 28.3(2) O4 Ru1 P2 89.67(14) O4 Ru1 P1 87.95(15) O4 Ru1 O5 58.36(18) O4 Ru1 C25 30.1(2) C43 Ru1 P2 91.2(3) C43 Ru1 P1 91.1(3) C43 Ru1 O5 115.2(3) C43 Ru1 O4 173.4(3) C43 Ru1 C25 143.5(3) C43 Ru1 C1 89.8(4) C1 Ru1 P2 89.8(2) C1 Ru1 P1 91.1(2) C1 Ru1 O5 155.0(3) C1 Ru1 O4 96.7(3) C1 Ru1 C25 126.7(3) C11 S2 C14 93.4(4) C6 S1 C3 93.5(4) C19 S3 C22 92.8(3) C130 P10 Ru5 117.0(2) C130 P10 C133 102.8(4) C130 P10 C136 102.3(3) C133 P10 Ru5 114.1(3) C133 P10 C136 108.9(4) C136 P10 Ru5 110.8(3) C124 P9 Ru5 113.1(3) C124 P9 C127 101.6(4) C121 P9 Ru5 121.6(3) C121 P9 C124 101.8(4) C121 P9 C127 102.4(4) C127 P9 Ru5 113.8(2) C94 P6 Ru3 112.9(3) C97 P6 Ru3 122.5(3) C97 P6 C94 99.3(4) C100 P6 Ru3 113.1(3) C100 P6 C94 102.8(4) C100 P6 C97 103.7(4) C70 P3 Ru2 113.3(3) C70 P3 C73 103.3(4) C73 P3 Ru2 112.3(3) C67 P3 Ru2 115.0(2) C67 P3 C70 102.6(4) C67 P3 C73 109.3(4) C64 P2 Ru1 117.4(4) C64 P2 C61 104.5(5) C58 P2 Ru1 110.4(3) C58 P2 C64 102.8(5) C58 P2 C61 107.8(5) C61 P2 Ru1 113.1(3) C88 P5 Ru3 114.7(3) C88 P5 C85 101.1(4) C85 P5 Ru3 114.7(3) C91 P5 Ru3 110.1(3) C91 P5 C88 113.9(6) C91 P5 C85 101.4(5) C109 P7 Ru4 112.4(3) C106 P7 Ru4 114.8(3) C106 P7 C109 99.0(4) C103 P7 Ru4 117.1(5) C103 P7 C109 100.9(5) C103 P7 C106 110.3(6) C82 P4 Ru2 113.3(3) C82 P4 C79 101.8(6) C79 P4 Ru2 111.4(4) C76 P4 Ru2 122.0(5) C76 P4 C82 104.9(6) C76 P4 C79 101.0(6) C49 P1 Ru1 112.7(3) C49 P1 C52 103.9(6) C52 P1 Ru1 116.2(3) C55 P1 Ru1 116.2(4) C55 P1 C49 100.2(6) C55 P1 C52 105.8(5) C112 P8 Ru4 110.9(3) C112 P8 C115 108.3(5) C115 P8 Ru4 114.0(4) C118 P8 Ru4 115.1(4) C118 P8 C112 105.1(6) C118 P8 C115 102.8(5) C151 P12 Ru6 115.1(2) C151 P12 C154 103.1(3) C148 P12 Ru6 114.1(2) C148 P12 C151 103.0(3) C148 P12 C154 109.2(4) C154 P12 Ru6 111.5(2) C142 P11 Ru6 117.3(2) C142 P11 C139 102.0(3) C142 P11 C145 106.1(3) C139 P11 Ru6 110.2(2) C145 P11 Ru6 114.3(2) C145 P11 C139 105.7(4) C30 O7 Ru6 89.4(4) C26 O1 C29 106.6(6) C30 O6 Ru6 91.4(4) C42 O12 Ru5 93.3(4) C42 O13 Ru5 88.4(4) C38 O3 C41 105.6(5) C25 O5 Ru1 88.8(4) C36 O9 Ru3 88.9(4) C37 O14 Ru4 93.4(4) C36 O8 Ru3 91.6(4) C31 O10 Ru2 91.4(4) C25 O4 Ru1 90.6(4) C31 O11 Ru2 88.3(5) C37 O15 Ru4 87.5(4) C32 O2 C35 106.5(6) O1 C26 C25 116.7(6) C27 C26 O1 109.2(6) C27 C26 C25 134.1(7) C152 C151 P12 116.0(5) C152 C151 C153 110.6(7) C153 C151 P12 111.3(5) C149 C148 P12 117.9(6) C149 C148 C150 108.4(6) C150 C148 P12 112.6(5) C143 C142 P11 112.7(5) C143 C142 C144 111.1(6) C144 C142 P11 111.7(5) O5 C25 Ru1 62.9(4) O5 C25 O4 122.2(7) O5 C25 C26 121.1(7) O4 C25 Ru1 59.4(4) O4 C25 C26 116.6(7) C26 C25 Ru1 175.6(6) O7 C30 Ru6 61.3(3) O7 C30 O6 120.1(6) O7 C30 C29 120.9(6) O6 C30 Ru6 59.2(3) O6 C30 C29 118.9(6) C29 C30 Ru6 171.5(4) C156 C154 P12 113.7(5) C155 C154 P12 114.0(5) C155 C154 C156 111.7(7) O1 C29 C30 116.6(7) C28 C29 O1 109.5(6) C28 C29 C30 133.9(7) O21 C48 Ru6 177.3(7) C131 C130 P10 115.8(5) C132 C130 P10 110.6(5) C132 C130 C131 109.8(6) C126 C124 P9 111.7(5) C125 C124 P9 117.5(5) C125 C124 C126 105.5(7) C72 C70 P3 109.8(5) C72 C70 C71 110.0(7) C71 C70 P3 116.5(5) C29 C28 C27 107.2(7) C135 C133 P10 112.9(6) C134 C133 P10 117.7(6) C134 C133 C135 108.7(7) C95 C94 P6 115.1(6) C95 C94 C96 108.7(8) C96 C94 P6 110.9(6) C137 C136 P10 114.6(6) C137 C136 C138 110.6(7) C138 C136 P10 114.7(5) O17 C44 Ru2 176.2(8) C26 C27 C28 107.5(7) C110 C109 P7 109.5(6) C110 C109 C111 110.9(9) C111 C109 P7 116.6(6) C75 C73 P3 112.7(6) C75 C73 C74 107.9(7) C74 C73 P3 115.7(6) C98 C97 P6 113.8(7) C99 C97 P6 114.2(7) C99 C97 C98 108.5(10) C123 C121 P9 112.6(6) C122 C121 P9 114.8(6) C122 C121 C123 108.9(7) C128 C127 P9 112.0(6) C129 C127 P9 115.9(6) C129 C127 C128 111.4(7) C69 C67 P3 115.6(6) C69 C67 C68 109.9(7) C68 C67 P3 114.8(6) O19 C46 Ru4 178.7(10) O18 C45 Ru3 177.6(8) C83 C82 P4 113.2(7) C84 C82 P4 113.9(7) C84 C82 C83 109.8(8) C101 C100 P6 116.0(6) C101 C100 C102 109.2(8) C102 C100 P6 113.8(7) C90 C88 P5 111.5(7) C90 C88 C89 109.0(9) C89 C88 P5 118.5(8) O16 C43 Ru1 177.5(9) C66 C64 P2 109.9(7) C65 C64 P2 113.6(8) C65 C64 C66 112.7(11) C108 C106 P7 111.6(7) C108 C106 C107 111.8(9) C107 C106 P7 115.0(8) C114 C112 P8 113.5(7) C113 C112 P8 113.8(8) C113 C112 C114 113.3(10) C51 C49 P1 110.9(8) C51 C49 C50 109.4(12) C50 C49 P1 117.3(10) C86 C85 P5 111.2(7) C87 C85 P5 117.0(9) C87 C85 C86 112.2(11) C93 C91 P5 114.4(9) C92 C91 P5 114.9(8) C92 C91 C93 109.1(10) C59 C58 P2 115.2(8) C59 C58 C60 112.0(10) C60 C58 P2 116.1(7) C54 C52 P1 119.6(9) C54 C52 C53 110.7(9) C53 C52 P1 112.7(7) C81 C79 P4 108.6(10) C81 C79 C80 112.8(13) C80 C79 P4 115.3(9) C116 C115 P8 115.8(9) C116 C115 C117 112.1(11) C117 C115 P8 113.6(8) C56 C55 P1 116.1(9) C57 C55 P1 108.6(8) C57 C55 C56 107.5(12) O20 C47 Ru5 177.1(7) C141 C139 P11 118.9(6) C141 C139 C140 109.5(6) C140 C139 P11 110.7(5) C147 C145 P11 114.0(5) C146 C145 P11 116.1(5) C146 C145 C147 108.5(7) C63 C61 P2 117.6(7) C63 C61 C62 108.3(9) C62 C61 P2 112.0(6) C120 C118 P8 111.7(8) C119 C118 P8 115.9(9) C119 C118 C120 111.2(11) C23 C24 Ru6 138.8(5) C24 C23 C22 125.2(7) C23 C22 S3 120.3(5) C21 C22 S3 109.0(5) C21 C22 C23 130.6(7) C22 C21 C20 113.9(6) C19 C20 C21 115.3(6) C20 C19 S3 109.0(5) C20 C19 C18 130.2(6) C18 C19 S3 120.8(5) C17 C18 C19 123.4(6) C18 C17 Ru5 134.6(5) O12 C42 O13 119.4(6) O12 C42 C41 118.7(7) O13 C42 C41 121.8(6) O3 C41 C42 117.5(6) C40 C41 O3 109.2(6) C40 C41 C42 133.1(7) C41 C40 C39 107.4(7) C38 C39 C40 106.8(7) O3 C38 C37 116.4(6) C39 C38 O3 111.0(7) C39 C38 C37 132.6(7) O14 C37 C38 116.9(7) O15 C37 O14 121.0(7) O15 C37 C38 122.1(7) C15 C16 Ru4 140.1(6) C16 C15 C14 124.6(7) C15 C14 S2 121.1(6) C13 C14 S2 109.3(6) C13 C14 C15 129.7(8) C14 C13 C12 113.6(8) C11 C12 C13 113.5(8) C12 C11 S2 110.2(6) C12 C11 C10 128.6(8) C10 C11 S2 121.2(6) C9 C10 C11 126.4(7) C10 C9 Ru3 137.7(6) O9 C36 Ru3 61.6(4) O9 C36 C35 119.7(7) O8 C36 Ru3 59.0(4) O8 C36 O9 120.5(7) O8 C36 C35 119.7(7) C35 C36 Ru3 174.3(5) O2 C35 C36 116.8(7) C34 C35 O2 110.4(7) C34 C35 C36 132.8(7) C35 C34 C33 105.7(7) C32 C33 C34 105.9(7) O2 C32 C33 111.4(7) O2 C32 C31 116.2(6) C33 C32 C31 132.4(8) O10 C31 Ru2 59.2(4) O10 C31 C32 118.9(7) O11 C31 Ru2 62.6(4) O11 C31 O10 121.8(7) O11 C31 C32 119.3(7) C32 C31 Ru2 176.0(5) C7 C8 Ru2 139.8(6) C8 C7 C6 125.0(7) C7 C6 S1 119.8(6) C5 C6 S1 108.6(7) C5 C6 C7 131.5(7) C6 C5 C4 114.9(7) C3 C4 C5 115.2(8) C4 C3 S1 107.9(6) C4 C3 C2 132.5(8) C2 C3 S1 119.6(6) C1 C2 C3 123.9(8) C2 C1 Ru1 140.0(7) C163 C168 C167 120.0 C164 C163 C168 120.0 C163 C164 C165 120.0 C164 C165 C166 120.0 C165 C166 C167 120.0 C166 C167 C168 120.0 C182 C181 C186 120.0 C181 C182 C183 120.0 C184 C183 C182 120.0 C183 C184 C185 120.0 C186 C185 C184 120.0 C185 C186 C181 120.0 C171 C172 C173 120.0 C170 C171 C172 120.0 C169 C170 C171 120.0 C170 C169 C174 120.0 C173 C174 C169 120.0 C174 C173 C172 120.0 C189 C190 C191 120.0 C190 C189 C188 120.0 C187 C188 C189 120.0 C188 C187 C192 120.0 C191 C192 C187 120.0 C192 C191 C190 120.0 C159 C158 C157 121.8(13) C158 C159 C160 114.6(13) C161 C160 C159 122.7(11) C160 C161 C162 119.4(11) C157 C162 C161 121.1(11) C162 C157 C158 120.2(12) C78 C76 P4 119.7(11) C78 C76 C77 114.5(12) C77 C76 P4 114.3(8) C176 C175 C180 120.0 C177 C176 C175 120.0 C176 C177 C178 120.0 C177 C178 C179 120.0 C180 C179 C178 120.0 C179 C180 C175 120.0 C105 C103 P7 113.0(9) C104 C103 P7 121.7(11) C104 C103 C105 125.1(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Ru6 P12 2.3913(17) Ru6 P11 2.4479(17) Ru6 O7 2.267(4) Ru6 O6 2.222(5) Ru6 C30 2.585(7) Ru6 C48 1.808(8) Ru6 C24 1.992(6) Ru5 P10 2.3956(19) Ru5 P9 2.425(2) Ru5 O12 2.198(5) Ru5 O13 2.307(5) Ru5 C47 1.779(8) Ru5 C17 2.005(7) Ru3 P6 2.415(2) Ru3 P5 2.413(2) Ru3 O9 2.267(5) Ru3 O8 2.209(5) Ru3 C45 1.795(9) Ru3 C9 1.976(7) Ru3 C36 2.576(8) Ru2 P3 2.393(2) Ru2 P4 2.399(2) Ru2 O10 2.199(5) Ru2 O11 2.275(5) Ru2 C44 1.814(8) Ru2 C31 2.560(8) Ru2 C8 2.015(8) Ru4 P7 2.388(2) Ru4 P8 2.370(3) Ru4 O14 2.209(5) Ru4 O15 2.341(5) Ru4 C46 1.813(10) Ru4 C16 1.990(7) Ru1 P2 2.380(2) Ru1 P1 2.435(2) Ru1 O5 2.290(5) Ru1 O4 2.214(5) Ru1 C25 2.572(7) Ru1 C43 1.788(10) Ru1 C1 1.982(8) S2 C14 1.737(9) S2 C11 1.727(8) S1 C6 1.733(8) S1 C3 1.754(8) S3 C22 1.756(7) S3 C19 1.752(6) P10 C130 1.852(7) P10 C133 1.856(8) P10 C136 1.858(8) P9 C124 1.855(8) P9 C121 1.844(8) P9 C127 1.886(8) P6 C94 1.882(9) P6 C97 1.857(8) P6 C100 1.847(10) P3 C70 1.868(8) P3 C73 1.895(9) P3 C67 1.849(8) P2 C64 1.870(10) P2 C58 1.837(11) P2 C61 1.889(9) P5 C88 1.850(10) P5 C85 1.872(10) P5 C91 1.842(11) P7 C109 1.887(10) P7 C106 1.876(9) P7 C103 1.845(12) P4 C82 1.850(10) P4 C79 1.927(12) P4 C76 1.842(11) P1 C49 1.837(13) P1 C52 1.862(10) P1 C55 1.833(11) P8 C112 1.851(11) P8 C115 1.892(10) P8 C118 1.848(12) P12 C151 1.857(7) P12 C148 1.853(7) P12 C154 1.861(7) P11 C142 1.844(7) P11 C139 1.864(8) P11 C145 1.847(7) O7 C30 1.266(8) O1 C26 1.353(8) O1 C29 1.368(8) O6 C30 1.267(8) O12 C42 1.279(8) O13 C42 1.280(8) O3 C41 1.376(8) O3 C38 1.375(8) O5 C25 1.220(9) O9 C36 1.267(8) O14 C37 1.273(9) O8 C36 1.265(8) O10 C31 1.259(9) O4 C25 1.288(9) O11 C31 1.246(8) O20 C47 1.175(9) O19 C46 1.170(10) O16 C43 1.172(10) O21 C48 1.161(8) O15 C37 1.270(9) O2 C35 1.372(8) O2 C32 1.340(9) O18 C45 1.144(9) O17 C44 1.155(9) C26 C25 1.481(10) C26 C27 1.351(11) C141 C139 1.524(10) C151 C152 1.490(10) C151 C153 1.528(10) C148 C149 1.532(10) C148 C150 1.532(11) C142 C143 1.526(10) C142 C144 1.531(9) C30 C29 1.459(10) C154 C156 1.539(10) C154 C155 1.534(10) C29 C28 1.338(11) C130 C131 1.533(10) C130 C132 1.527(11) C124 C126 1.568(11) C124 C125 1.535(11) C70 C72 1.525(11) C70 C71 1.536(10) C147 C145 1.538(10) C28 C27 1.380(11) C133 C135 1.535(12) C133 C134 1.513(12) C83 C82 1.541(13) C94 C95 1.501(12) C94 C96 1.527(14) C123 C121 1.514(12) C136 C137 1.525(11) C136 C138 1.527(10) C128 C127 1.536(10) C109 C110 1.512(13) C109 C111 1.535(13) C73 C75 1.529(13) C73 C74 1.568(11) C97 C98 1.496(14) C97 C99 1.493(15) C121 C122 1.513(11) C127 C129 1.521(11) C67 C69 1.542(11) C67 C68 1.558(10) C146 C145 1.517(10) C82 C84 1.532(12) C100 C101 1.532(13) C100 C102 1.539(11) C88 C90 1.494(14) C88 C89 1.546(12) C114 C112 1.560(15) C64 C66 1.555(16) C64 C65 1.518(15) C106 C108 1.508(14) C106 C107 1.522(13) C112 C113 1.529(14) C49 C51 1.481(17) C49 C50 1.549(14) C85 C86 1.526(16) C85 C87 1.486(14) C63 C61 1.483(12) C91 C93 1.552(14) C91 C92 1.519(14) C58 C59 1.474(14) C58 C60 1.553(14) C52 C54 1.406(15) C52 C53 1.565(14) C79 C81 1.533(18) C79 C80 1.545(19) C115 C116 1.475(14) C115 C117 1.547(16) C55 C56 1.531(15) C55 C57 1.462(18) C120 C118 1.574(17) C139 C140 1.546(11) C61 C62 1.558(14) C119 C118 1.438(14) C24 C23 1.358(9) C23 C22 1.428(9) C22 C21 1.361(9) C21 C20 1.413(9) C20 C19 1.346(9) C19 C18 1.453(9) C18 C17 1.357(10) C42 C41 1.420(10) C41 C40 1.358(10) C40 C39 1.400(11) C39 C38 1.331(10) C38 C37 1.468(10) C16 C15 1.321(10) C15 C14 1.447(11) C14 C13 1.364(12) C13 C12 1.436(12) C12 C11 1.350(12) C11 C10 1.452(10) C10 C9 1.352(10) C36 C35 1.468(10) C35 C34 1.363(11) C34 C33 1.430(11) C33 C32 1.362(10) C32 C31 1.484(10) C8 C7 1.307(11) C7 C6 1.438(12) C6 C5 1.361(11) C5 C4 1.390(11) C4 C3 1.357(10) C3 C2 1.457(11) C2 C1 1.342(10) C78 C76 1.391(16) C168 C163 1.3900 C168 C167 1.3900 C163 C164 1.3900 C164 C165 1.3900 C165 C166 1.3900 C166 C167 1.3900 C181 C182 1.3900 C181 C186 1.3900 C182 C183 1.3900 C183 C184 1.3900 C184 C185 1.3900 C185 C186 1.3900 C172 C171 1.3900 C172 C173 1.3900 C171 C170 1.3900 C170 C169 1.3900 C169 C174 1.3900 C174 C173 1.3900 C190 C189 1.3900 C190 C191 1.3900 C189 C188 1.3900 C188 C187 1.3900 C187 C192 1.3900 C192 C191 1.3900 C158 C159 1.382(17) C158 C157 1.389(16) C159 C160 1.448(17) C160 C161 1.353(15) C161 C162 1.356(14) C162 C157 1.356(16) C77 C76 1.539(17) C105 C103 1.465(17) C175 C176 1.3900 C175 C180 1.3900 C176 C177 1.3900 C177 C178 1.3900 C178 C179 1.3900 C179 C180 1.3900 C103 C104 1.396(17) 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 0.042 0.096 0.384 7.2 0.0 ? 2 -0.967 -0.624 0.062 3028.0 525.2 '6 C6H6' 3 -0.042 0.904 0.616 7.2 0.0 ? 4 0.194 0.488 -0.018 86.7 20.8 ? 5 0.368 0.079 0.169 19.4 2.5 ? 6 0.632 0.921 0.831 19.4 2.5 ? 7 0.806 0.512 0.018 86.7 20.7 ?