#------------------------------------------------------------------------------ #$Date: 2024-08-05 20:52:46 +0300 (Mon, 05 Aug 2024) $ #$Revision: 293729 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/20/1572012.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_1572012 loop_ _publ_author_name 'Sharma, Shruti' 'Krishnaswamy, Shobhana' 'Prusty, Soumyakanta' 'Chand, Dillip Kumar' _publ_section_title ; A pair of conjoined trinuclear sub-frameworks in a pentanuclear double-cavity discrete coordination cage. ; _journal_issue 29 _journal_name_full 'Chemical science' _journal_page_first 11287 _journal_page_last 11301 _journal_paper_doi 10.1039/d4sc01078g _journal_volume 15 _journal_year 2024 _chemical_formula_sum 'C224 H168 N29 O83 Pd5 S6' _chemical_formula_weight 5318.22 _space_group_crystal_system tetragonal _space_group_IT_number 94 _space_group_name_Hall 'P 4n 2n' _space_group_name_H-M_alt 'P 42 21 2' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2019/3 _audit_update_record ; 2024-01-17 deposited with the CCDC. 2024-06-28 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 40.82(6) _cell_length_b 40.82(6) _cell_length_c 24.82(4) _cell_measurement_reflns_used 9913 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 15.816 _cell_measurement_theta_min 2.71 _cell_volume 41357(11) _computing_cell_refinement 'APEX4/SAINT (Bruker, 2021)' _computing_data_collection 'APEX4 (Bruker, 2021)' _computing_data_reduction 'SAINT/XPREP (Bruker, 2021)' _computing_molecular_graphics 'ORTEP3 (Farrugia, 2012), Mercury' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019), WinGX' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.970 _diffrn_measured_fraction_theta_max 0.970 _diffrn_measurement_device_type 'Bruker D8 Venture Diffractometer' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.2402 _diffrn_reflns_av_unetI/netI 0.0688 _diffrn_reflns_Laue_measured_fraction_full 0.970 _diffrn_reflns_Laue_measured_fraction_max 0.970 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_number 212853 _diffrn_reflns_point_group_measured_fraction_full 0.970 _diffrn_reflns_point_group_measured_fraction_max 0.970 _diffrn_reflns_theta_full 16.223 _diffrn_reflns_theta_max 16.223 _diffrn_reflns_theta_min 2.377 _diffrn_source 'fine focus sealed tube' _exptl_absorpt_coefficient_mu 0.299 _exptl_absorpt_correction_T_max 0.7141 _exptl_absorpt_correction_T_min 0.5199 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 - Bruker AXS' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 0.854 _exptl_crystal_description block _exptl_crystal_F_000 10820 _exptl_crystal_recrystallization_method 'Vapour deposition' _exptl_crystal_size_max 0.400 _exptl_crystal_size_mid 0.220 _exptl_crystal_size_min 0.170 _refine_diff_density_max 1.518 _refine_diff_density_min -0.566 _refine_diff_density_rms 0.099 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.20(10) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.334 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1364 _refine_ls_number_reflns 10237 _refine_ls_number_restraints 2815 _refine_ls_restrained_S_all 1.213 _refine_ls_R_factor_all 0.1436 _refine_ls_R_factor_gt 0.1068 _refine_ls_shift/su_max 0.017 _refine_ls_shift/su_mean 0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2758 _refine_ls_wR_factor_ref 0.3308 _reflns_Friedel_coverage 0.794 _reflns_Friedel_fraction_full 0.971 _reflns_Friedel_fraction_max 0.971 _reflns_number_gt 7328 _reflns_number_total 10237 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc01078g2.cif _cod_data_source_block shelx_CCDC1 _cod_depositor_comments 'Adding full bibliography for 1572011--1572013.cif.' _cod_original_cell_volume 41350(131) _cod_database_code 1572012 _shelx_shelxl_version_number 2019/3 _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_min 0.890 _shelx_estimated_absorpt_t_max 0.951 _shelx_res_file ; TITL 45_a.res in P4(2)2(1)2 shelx.res created by SHELXL-2019/3 at 12:16:18 on 08-Aug-2023 CELL 0.71073 40.8205 40.8205 24.8154 90.000 90.000 90.000 ZERR 4.00 0.0570 0.0570 0.0371 0.000 0.000 0.000 LATT -1 SYMM 1/2 - Y, 1/2 + X, 1/2 + Z SYMM 1/2 + Y, 1/2 - X, 1/2 + Z SYMM 1/2 + X, 1/2 - Y, 1/2 - Z SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SYMM - X, - Y, Z SYMM Y, X, - Z SYMM - Y, - X, - Z SFAC C H N O PD S UNIT 896 672 116 332 20 24 MERG 2 OMIT 0 6 0 OMIT -3 4 1 OMIT -2 5 1 OMIT 2 5 0 OMIT 3 4 1 OMIT 2 5 1 ABIN TWIN DFIX 1.32 0.02 N6 C45 N7 C48 DFIX 1.38 0.02 C45 C46 C48 C49 DFIX 1.38 0.02 C46 C47 C49 C50 DFIX 2.38 0.02 C45 C47 C48 C50 DFIX 2.39 0.02 N6 C46 N7 C49 DFIX 1.48 0.02 C81 C85 C73 C86 C76 C87 C67 C69 DFIX 1.20 0.02 C85 O18 C86 O20 C87 O22 C69 O23 DFIX 1.36 0.02 C85 O17 C86 O19 C69 O24 C87 O21 DFIX 2.32 0.02 C81 O17 C73 O19 C67 O24 C76 O21 DFIX 2.37 0.02 C81 O18 C76 O22 DFIX 2.25 0.02 O17 O18 O21 O22 DFIX 1.55 0.02 O21 C94 DFIX 1.25 0.02 N13 O28 N13 O29 N13 O30 DFIX 1.25 0.02 N12 O25 N12 O26 N12 O27 DFIX 1.25 0.02 N14 O31 N14 O32 N14 O33 DFIX 1.25 0.02 N15 O34 N15 O35 N15 O36 DFIX 1.25 0.02 N16 O37 N16 O38 N16 O39 DFIX 2.15 0.02 O37 O38 O38 O39 O37 O39 DFIX 2.15 0.02 O28 O29 O29 O30 O28 O30 DFIX 2.15 0.02 O25 O26 O26 O27 O25 O27 DFIX 2.15 0.02 O34 O35 O35 O36 O34 O36 DFIX 2.15 0.02 O31 O32 O32 O33 O31 O33 DFIX 1.52 0.02 C4 C6 C13 C15 C17 C19 C26 C28 C35 C37 DFIX 1.52 0.02 C58 C60 C49 C51 C44 C46 DFIX 1.22 0.02 C26 O8 C19 O5 C13 O4 C6 O1 C44 O12 C37 O9 DFIX 1.22 0.02 C58 O16 C51 O13 DFIX 1.35 0.02 C26 O7 C19 O6 C13 O3 C6 O2 C58 O15 C51 O14 C37 O10 DFIX 1.35 0.02 C44 O11 DFIX 1.50 0.02 S3 O42 S1 O40 S2 O41 DFIX 1.78 0.02 S1 C108 S1 C109 S2 C110 S2 C111 S3 C112 S3 C113 DFIX 2.70 0.02 C112 C113 DFIX 2.0 0.01 PD3 N9 Pd1 N4 SADI 0.01 PD3 N8 PD3 N9 PD3 N10 Pd3 N11 Pd1 N4 RIGU 0.002 0.004 SIMU 0.01 0.02 ISOR 0.01 $N $O EQIV $3 y-1/2, -x+1/2, z-1/2 HTAB C1 N14_$3 HTAB C1 O33_$3 EQIV $4 x-1/2, -y+1/2, -z+1/2 HTAB C2 O32_$4 HTAB C5 O40_$3 HTAB C8 O26_$3 HTAB C8 O27_$4 EQIV $5 -y, -x, -z HTAB C9 O9_$5 EQIV $1 y, x, -z HTAB C14 S2_$1 HTAB C14 O41_$1 HTAB C18 O41 HTAB C24 O33 HTAB C27 O42 HTAB C32 O31_$3 HTAB C36 O40_$3 HTAB C40 O37_$1 HTAB C43 O26_$3 HTAB C45 O41_$1 HTAB C48 O41 HTAB C56 O31 HTAB C59 O42 EQIV $6 x+1/2, -y+1/2, -z+1/2 HTAB C62 O1_$6 EQIV $2 y, x, -z+1 HTAB C62 O35_$2 HTAB C63 N15_$2 HTAB C63 O35_$2 HTAB C64 O36_$2 HTAB C68 O42 HTAB C70 O31_$3 HTAB C74 O40_$3 HTAB C75 O40_$3 HTAB C79 O31_$3 HTAB C80 O42 EQIV $7 -y+1/2, x+1/2, z+1/2 HTAB C108 O10_$7 HTAB C109 O20_$7 HTAB C110 O11_$1 HTAB C111 O14 HTAB C112 O23 HTAB C1 N14_$3 HTAB C1 O33_$3 HTAB C2 O32_$4 HTAB C5 O40_$3 HTAB C8 O26_$3 HTAB C8 O27_$4 HTAB C9 O9_$5 HTAB C14 S2_$1 HTAB C14 O41_$1 HTAB C18 O41 HTAB C24 O33 HTAB C27 O42 HTAB C32 O31_$3 HTAB C36 O40_$3 HTAB C40 O37_$1 HTAB C43 O26_$3 HTAB C45 O41_$1 HTAB C48 O41 HTAB C56 O31 HTAB C59 O42 HTAB C62 O1_$6 HTAB C62 O35_$2 HTAB C63 N15_$2 HTAB C63 O34_$2 HTAB C63 O35_$2 HTAB C68 O42 HTAB C70 O31_$3 HTAB C74 O40_$3 HTAB C75 O40_$3 HTAB C79 O31_$3 HTAB C80 O42 HTAB C108 O10_$7 HTAB C109 O20_$7 HTAB C110 O11_$1 HTAB C111 O14 HTAB C112 O23 FMAP 2 PLAN 20 SIZE 0.170 0.220 0.400 ACTA BOND $H CONF L.S. 5 TEMP -173.15 WGHT 0.200000 BASF 0.19668 FVAR 0.09286 0.49331 MOLE 1 PD1 5 -0.208941 0.244739 -0.172090 11.00000 0.07162 0.12621 = 0.09891 -0.00121 0.00091 0.01743 PD2 5 0.117251 0.117251 0.000000 10.50000 0.05459 0.05459 = 0.07953 0.00835 -0.00835 0.00077 PD3 5 0.315192 0.090978 0.488609 11.00000 0.21240 0.10311 = 0.14650 -0.02918 -0.08460 0.02719 AFIX 66 N1 3 -0.195609 0.257703 -0.096421 11.00000 0.08477 0.09564 = 0.09038 0.00011 0.01345 0.01696 C1 1 -0.219904 0.270795 -0.063612 11.00000 0.08647 0.09185 = 0.08728 0.00616 0.01321 0.02415 AFIX 43 H1 2 -0.241573 0.273236 -0.076988 11.00000 -1.20000 AFIX 65 C2 1 -0.212496 0.280315 -0.011231 11.00000 0.08238 0.09494 = 0.08656 0.00780 0.01051 0.02211 AFIX 43 H2 2 -0.229101 0.289262 0.011192 11.00000 -1.20000 AFIX 65 C3 1 -0.180791 0.276743 0.008341 11.00000 0.08472 0.10269 = 0.09100 0.00236 0.00377 0.02509 AFIX 43 H3 2 -0.175728 0.283249 0.044140 11.00000 -1.20000 AFIX 65 C4 1 -0.156495 0.263651 -0.024468 11.00000 0.08560 0.10195 = 0.09482 0.00595 0.00701 0.02131 C5 1 -0.163903 0.254131 -0.076849 11.00000 0.08337 0.09526 = 0.09081 0.01103 0.01211 0.01514 AFIX 43 H5 2 -0.147298 0.245183 -0.099272 11.00000 -1.20000 AFIX 0 C6 1 -0.121453 0.258396 -0.010097 11.00000 0.08580 0.10364 = 0.10349 0.00309 -0.00291 0.01872 O1 4 -0.117371 0.265357 0.036358 11.00000 0.10317 0.11532 = 0.11502 -0.01492 -0.01378 0.01018 O2 4 -0.104559 0.240173 -0.045215 11.00000 0.08432 0.10294 = 0.10405 0.00180 -0.01124 0.02250 AFIX 66 C7 1 -0.075927 0.228978 -0.026616 11.00000 0.08074 0.09901 = 0.10759 0.00029 -0.01462 0.01652 C8 1 -0.076201 0.203723 0.010952 11.00000 0.07561 0.08496 = 0.11035 -0.00612 -0.01498 0.01849 AFIX 43 H8 2 -0.096449 0.195164 0.023523 11.00000 -1.20000 AFIX 65 C9 1 -0.046850 0.190990 0.030129 11.00000 0.07880 0.09206 = 0.10952 -0.00769 -0.02011 0.01826 AFIX 43 H9 2 -0.047038 0.173729 0.055805 11.00000 -1.20000 AFIX 65 C10 1 -0.017225 0.203513 0.011737 11.00000 0.08261 0.09597 = 0.10859 -0.00667 -0.01669 0.01542 C11 1 -0.016950 0.228768 -0.025832 11.00000 0.08440 0.10336 = 0.11163 -0.00089 -0.01636 0.01926 AFIX 43 H11 2 0.003298 0.237327 -0.038402 11.00000 -1.20000 AFIX 65 C12 1 -0.046301 0.241501 -0.045008 11.00000 0.08144 0.10408 = 0.11111 0.00388 -0.01029 0.01980 AFIX 43 H12 2 -0.046113 0.258762 -0.070685 11.00000 -1.20000 AFIX 0 O3 4 0.012170 0.193163 0.023410 11.00000 0.07899 0.10158 = 0.10633 -0.00547 -0.01214 0.01333 O4 4 0.005828 0.201774 0.114225 11.00000 0.11663 0.13502 = 0.11978 -0.01006 0.00612 0.01207 C13 1 0.020008 0.193587 0.074180 11.00000 0.08806 0.11327 = 0.10725 -0.00451 -0.01020 0.01377 AFIX 66 N5 3 0.094504 0.140657 0.060186 11.00000 0.08042 0.09310 = 0.10013 -0.00138 -0.01036 -0.00551 C14 1 0.067108 0.159464 0.047958 11.00000 0.08050 0.09725 = 0.09673 -0.00730 -0.01462 -0.00191 AFIX 43 H14 2 0.059966 0.161408 0.011663 11.00000 -1.20000 AFIX 65 C15 1 0.050161 0.175426 0.088836 11.00000 0.07997 0.11120 = 0.10170 -0.00581 -0.01102 0.00481 C16 1 0.060610 0.172581 0.141941 11.00000 0.07947 0.11677 = 0.10060 -0.00804 -0.00581 0.01263 AFIX 43 H16 2 0.049027 0.183490 0.169879 11.00000 -1.20000 AFIX 65 C17 1 0.088006 0.153775 0.154169 11.00000 0.08412 0.10823 = 0.10404 -0.00942 -0.00836 0.01222 C18 1 0.104953 0.137813 0.113293 11.00000 0.08058 0.09767 = 0.10035 -0.00711 -0.00916 0.00605 AFIX 43 H18 2 0.123677 0.124960 0.121650 11.00000 -1.20000 AFIX 0 C19 1 0.103052 0.152358 0.208405 11.00000 0.10815 0.11918 = 0.10729 -0.00595 -0.01694 0.01578 O5 4 0.086578 0.159733 0.247543 11.00000 0.11946 0.15675 = 0.11944 -0.00260 -0.00393 0.02249 O6 4 0.130540 0.133548 0.204581 11.00000 0.11219 0.11050 = 0.10678 -0.01087 -0.02326 0.01408 AFIX 66 C20 1 0.143360 0.133209 0.258175 11.00000 0.12198 0.10332 = 0.11304 -0.00962 -0.03214 0.00506 C21 1 0.145415 0.103436 0.285146 11.00000 0.12829 0.10517 = 0.11727 -0.00503 -0.03150 0.00209 AFIX 43 H21 2 0.132463 0.085399 0.273690 11.00000 -1.20000 AFIX 65 C22 1 0.166420 0.100055 0.328880 11.00000 0.12399 0.10593 = 0.11140 -0.00417 -0.02638 0.00105 AFIX 43 H22 2 0.167824 0.079706 0.347314 11.00000 -1.20000 AFIX 65 C23 1 0.185372 0.126446 0.345642 11.00000 0.12256 0.10652 = 0.11208 -0.00421 -0.02434 -0.00059 C24 1 0.183317 0.156219 0.318671 11.00000 0.12193 0.10439 = 0.11282 -0.00522 -0.03077 -0.00540 AFIX 43 H24 2 0.196270 0.174257 0.330127 11.00000 -1.20000 AFIX 65 C25 1 0.162312 0.159601 0.274937 11.00000 0.11839 0.10334 = 0.11534 -0.00591 -0.02910 0.00038 AFIX 43 H25 2 0.160908 0.179950 0.256504 11.00000 -1.20000 AFIX 0 O7 4 0.207114 0.124798 0.383902 11.00000 0.12265 0.11987 = 0.10890 -0.00476 -0.02096 -0.00242 O8 4 0.169090 0.147892 0.440105 11.00000 0.11415 0.13303 = 0.10559 -0.00400 -0.02862 -0.00109 C26 1 0.192961 0.131780 0.431633 11.00000 0.11819 0.12076 = 0.10762 -0.00172 -0.01989 -0.00321 AFIX 66 N8 3 0.274288 0.118072 0.501962 11.00000 0.12201 0.11294 = 0.10976 -0.00279 -0.02267 -0.00164 C27 1 0.249576 0.117278 0.463448 11.00000 0.11467 0.11372 = 0.10239 -0.00204 -0.01599 -0.00478 AFIX 43 H27 2 0.252315 0.104698 0.431556 11.00000 -1.20000 AFIX 65 C28 1 0.220857 0.134890 0.471595 11.00000 0.11307 0.11581 = 0.10403 0.00036 -0.01589 -0.00513 C29 1 0.216850 0.153296 0.518257 11.00000 0.10861 0.11417 = 0.10533 -0.00082 -0.01469 -0.00701 AFIX 43 H29 2 0.197222 0.165333 0.523825 11.00000 -1.20000 AFIX 65 C30 1 0.241562 0.154090 0.556771 11.00000 0.11551 0.11057 = 0.10416 -0.00050 -0.01863 -0.00489 AFIX 43 H30 2 0.238823 0.166670 0.588662 11.00000 -1.20000 AFIX 65 C31 1 0.270281 0.136478 0.548624 11.00000 0.12180 0.11585 = 0.10773 -0.00105 -0.02055 0.00080 AFIX 43 H31 2 0.287170 0.137021 0.574947 11.00000 -1.20000 AFIX 66 N2 3 -0.212024 0.196124 -0.152037 11.00000 0.07373 0.09444 = 0.08489 -0.00649 0.00398 0.00858 C32 1 -0.241994 0.180124 -0.148256 11.00000 0.07011 0.09700 = 0.09114 -0.00614 -0.00058 0.01008 AFIX 43 H32 2 -0.261787 0.192021 -0.152999 11.00000 -1.20000 AFIX 65 C33 1 -0.243005 0.146718 -0.137534 11.00000 0.06883 0.09526 = 0.09645 -0.01004 -0.00303 0.00943 AFIX 43 H33 2 -0.263489 0.135783 -0.134949 11.00000 -1.20000 AFIX 65 C34 1 -0.214045 0.129310 -0.130593 11.00000 0.06828 0.08756 = 0.10259 -0.01297 -0.00169 0.00725 AFIX 43 H34 2 -0.214736 0.106479 -0.123265 11.00000 -1.20000 AFIX 65 C35 1 -0.184074 0.145309 -0.134374 11.00000 0.06889 0.09309 = 0.10035 -0.00990 0.00645 0.00692 C36 1 -0.183063 0.178716 -0.145096 11.00000 0.07238 0.09706 = 0.08952 -0.00330 0.01293 0.00977 AFIX 43 H36 2 -0.162579 0.189650 -0.147680 11.00000 -1.20000 AFIX 0 O9 4 -0.154025 0.099483 -0.108082 11.00000 0.06933 0.09714 = 0.13930 -0.00042 -0.01207 -0.00007 O10 4 -0.127915 0.147617 -0.130174 11.00000 0.07095 0.08613 = 0.10301 -0.00130 -0.00811 0.00370 C37 1 -0.152952 0.128695 -0.116046 11.00000 0.07050 0.09471 = 0.10971 -0.00230 0.00059 0.00467 AFIX 66 C38 1 -0.098842 0.135391 -0.112373 11.00000 0.07150 0.07848 = 0.09940 0.00020 -0.00793 0.00128 C39 1 -0.076203 0.124641 -0.150293 11.00000 0.06757 0.08514 = 0.08986 -0.00691 -0.01934 0.00346 AFIX 43 H39 2 -0.081365 0.125537 -0.187593 11.00000 -1.20000 AFIX 65 C40 1 -0.046012 0.112580 -0.133639 11.00000 0.07097 0.08656 = 0.09287 -0.00349 -0.01488 0.00889 AFIX 43 H40 2 -0.030539 0.105234 -0.159556 11.00000 -1.20000 AFIX 65 C41 1 -0.038459 0.111269 -0.079063 11.00000 0.07083 0.07279 = 0.09232 -0.00307 -0.01466 -0.00025 C42 1 -0.061097 0.122019 -0.041142 11.00000 0.06925 0.07308 = 0.09936 -0.00930 -0.01289 -0.00453 AFIX 43 H42 2 -0.055935 0.121123 -0.003842 11.00000 -1.20000 AFIX 65 C43 1 -0.091289 0.134080 -0.057796 11.00000 0.06953 0.07123 = 0.09925 -0.00685 -0.00764 0.00005 AFIX 43 H43 2 -0.106761 0.141427 -0.031878 11.00000 -1.20000 AFIX 0 O11 4 -0.004836 0.104458 -0.058033 11.00000 0.07015 0.06789 = 0.09525 0.00683 -0.00786 0.00472 O12 4 -0.021235 0.049725 -0.053898 11.00000 0.07608 0.06613 = 0.12119 0.00612 -0.02211 -0.00341 C44 1 -0.001473 0.071673 -0.048492 11.00000 0.06901 0.06588 = 0.09051 0.00468 -0.01211 -0.00169 N6 3 0.084296 0.084296 0.000000 10.50000 0.05915 0.05915 = 0.07272 0.01017 -0.01017 0.00399 C45 1 0.056356 0.089117 -0.026434 11.00000 0.05764 0.05573 = 0.06999 0.01320 -0.00982 -0.00124 AFIX 43 H45 2 0.053423 0.108523 -0.047010 11.00000 -1.20000 AFIX 0 C46 1 0.031430 0.065973 -0.024166 11.00000 0.06714 0.06368 = 0.08894 0.01496 -0.01141 -0.00767 C47 1 0.036536 0.036536 0.000000 10.50000 0.06923 0.06923 = 0.09440 0.01944 -0.01944 -0.00752 AFIX 43 H47 2 0.020081 0.020080 -0.000001 10.50000 -1.20000 AFIX 0 N7 3 0.152606 0.152606 0.000000 10.50000 0.09214 0.09214 = 0.09931 0.00621 -0.00621 -0.00841 C48 1 0.176611 0.152036 0.035069 11.00000 0.10035 0.09599 = 0.09493 0.00565 -0.01039 -0.01534 AFIX 43 H48 2 0.177890 0.134155 0.059482 11.00000 -1.20000 AFIX 0 C49 1 0.200332 0.176504 0.038110 11.00000 0.10633 0.10614 = 0.10926 0.01101 -0.01669 -0.02189 C50 1 0.200908 0.200908 0.000000 10.50000 0.10589 0.10589 = 0.11707 0.01564 -0.01564 -0.01949 AFIX 43 H50 2 0.217364 0.217363 -0.000002 10.50000 -1.20000 AFIX 0 C51 1 0.226562 0.173411 0.080401 11.00000 0.10844 0.12119 = 0.11468 0.00477 -0.02271 -0.01544 O13 4 0.246211 0.194543 0.088145 11.00000 0.10875 0.13382 = 0.11914 0.01439 -0.02604 -0.02372 O14 4 0.223936 0.147491 0.110264 11.00000 0.11822 0.12425 = 0.11349 0.00358 -0.02199 -0.01470 AFIX 66 C52 1 0.244179 0.146652 0.152574 11.00000 0.11886 0.12952 = 0.11471 -0.00351 -0.02446 -0.00622 C53 1 0.271504 0.126374 0.154688 11.00000 0.12958 0.14132 = 0.11728 -0.00570 -0.02193 0.00592 AFIX 43 H53 2 0.278132 0.114566 0.123553 11.00000 -1.20000 AFIX 65 C54 1 0.289132 0.123374 0.202357 11.00000 0.12795 0.14051 = 0.12016 -0.01008 -0.02306 0.00793 AFIX 43 H54 2 0.307807 0.109515 0.203801 11.00000 -1.20000 AFIX 65 C55 1 0.279434 0.140651 0.247912 11.00000 0.12804 0.12860 = 0.12053 -0.00920 -0.02155 -0.00104 C56 1 0.252109 0.160929 0.245799 11.00000 0.11948 0.12583 = 0.11484 -0.00731 -0.02237 -0.00722 AFIX 43 H56 2 0.245482 0.172737 0.276935 11.00000 -1.20000 AFIX 65 C57 1 0.234481 0.163929 0.198131 11.00000 0.11626 0.12647 = 0.11680 -0.00510 -0.02309 -0.00838 AFIX 43 H57 2 0.215806 0.177788 0.196687 11.00000 -1.20000 AFIX 0 C58 1 0.319979 0.159102 0.300864 11.00000 0.12714 0.11969 = 0.13701 -0.00817 -0.02286 0.00313 O15 4 0.297992 0.135609 0.293697 11.00000 0.13105 0.12496 = 0.12789 -0.00189 -0.02364 -0.00093 O16 4 0.326077 0.184380 0.280000 11.00000 0.14679 0.12636 = 0.15924 0.00049 -0.01296 -0.00037 AFIX 66 N10 3 0.334102 0.126130 0.440311 11.00000 0.13935 0.12367 = 0.13624 -0.01167 -0.02438 0.00015 C59 1 0.320098 0.131067 0.389905 11.00000 0.13924 0.11511 = 0.13565 -0.01344 -0.02712 -0.00309 AFIX 43 H59 2 0.301503 0.118640 0.379320 11.00000 -1.20000 AFIX 65 C60 1 0.333300 0.154188 0.354985 11.00000 0.13236 0.11325 = 0.13971 -0.01177 -0.02660 -0.00017 C61 1 0.360507 0.172371 0.370472 11.00000 0.13714 0.11432 = 0.14161 -0.01151 -0.03375 -0.00184 AFIX 43 H61 2 0.369531 0.188173 0.346606 11.00000 -1.20000 AFIX 65 C62 1 0.374512 0.167434 0.420879 11.00000 0.13714 0.11675 = 0.14070 -0.00828 -0.03151 -0.00124 AFIX 43 H62 2 0.393107 0.179861 0.431463 11.00000 -1.20000 AFIX 65 C63 1 0.361310 0.144313 0.455798 11.00000 0.13787 0.12199 = 0.13356 -0.01050 -0.02732 0.00063 AFIX 43 H63 2 0.370882 0.140939 0.490249 11.00000 -1.20000 AFIX 66 N9 3 0.354798 0.061336 0.483824 11.00000 0.19446 0.17508 = 0.19628 -0.01830 -0.01852 0.02009 C64 1 0.383892 0.066822 0.511494 11.00000 0.19711 0.17698 = 0.20530 -0.03300 -0.02220 0.02925 AFIX 43 H64 2 0.384451 0.081991 0.540512 11.00000 -1.20000 AFIX 65 C65 1 0.412166 0.050112 0.496706 11.00000 0.20297 0.17906 = 0.21144 -0.03593 -0.02083 0.03455 AFIX 43 H65 2 0.432051 0.053861 0.515618 11.00000 -1.20000 AFIX 65 C66 1 0.411348 0.027917 0.454248 11.00000 0.20390 0.17743 = 0.20713 -0.03324 -0.02207 0.02989 AFIX 43 H66 2 0.430672 0.016497 0.444142 11.00000 -1.20000 AFIX 65 C67 1 0.382254 0.022431 0.426578 11.00000 0.20501 0.18282 = 0.20403 -0.02627 -0.02007 0.01723 C68 1 0.353979 0.039140 0.441365 11.00000 0.20129 0.17745 = 0.19769 -0.02046 -0.02271 0.01565 AFIX 43 H68 2 0.334094 0.035391 0.422454 11.00000 -1.20000 AFIX 0 C69 1 0.378109 -0.003644 0.386253 11.00000 0.21244 0.19293 = 0.20859 -0.03145 -0.01414 0.00848 AFIX 66 N4 3 -0.209661 0.292476 -0.193506 11.00000 0.13914 0.14463 = 0.13289 0.00808 -0.00456 0.01679 C70 1 -0.236738 0.312845 -0.187940 11.00000 0.14365 0.14636 = 0.13299 0.01063 -0.00700 0.02376 AFIX 43 H70 2 -0.256976 0.304147 -0.175587 11.00000 -1.20000 AFIX 65 C71 1 -0.234204 0.345939 -0.200450 11.00000 0.14982 0.14523 = 0.14794 0.01053 -0.00862 0.02624 AFIX 43 H71 2 -0.252711 0.359860 -0.196646 11.00000 -1.20000 AFIX 65 C72 1 -0.204594 0.358666 -0.218525 11.00000 0.15383 0.14933 = 0.16173 0.01148 -0.00481 0.02265 AFIX 43 H72 2 -0.202862 0.381284 -0.227074 11.00000 -1.20000 AFIX 65 C73 1 -0.177516 0.338297 -0.224090 11.00000 0.14910 0.15455 = 0.17001 0.02037 0.00080 0.01955 C74 1 -0.180049 0.305203 -0.211581 11.00000 0.13825 0.15251 = 0.15146 0.01648 -0.00363 0.01771 AFIX 43 H74 2 -0.161543 0.291282 -0.215385 11.00000 -1.20000 AFIX 66 N3 3 -0.220764 0.232567 -0.247979 11.00000 0.11883 0.14422 = 0.10795 0.00586 0.01113 0.02396 C75 1 -0.194972 0.231560 -0.284513 11.00000 0.11751 0.17186 = 0.11274 -0.00176 0.01150 0.02630 AFIX 43 H75 2 -0.173393 0.236776 -0.273026 11.00000 -1.20000 AFIX 65 C76 1 -0.200753 0.222921 -0.337852 11.00000 0.12813 0.18973 = 0.11916 -0.01431 0.00666 0.02651 C77 1 -0.232326 0.215290 -0.354659 11.00000 0.12240 0.18376 = 0.10794 -0.01412 0.01662 0.02772 AFIX 43 H77 2 -0.236277 0.209386 -0.391115 11.00000 -1.20000 AFIX 65 C78 1 -0.258118 0.216297 -0.318126 11.00000 0.12293 0.16927 = 0.10036 -0.00733 0.01220 0.03283 AFIX 43 H78 2 -0.279697 0.211081 -0.329613 11.00000 -1.20000 AFIX 65 C79 1 -0.252338 0.224935 -0.264786 11.00000 0.11937 0.15574 = 0.10035 -0.00167 0.01023 0.02841 AFIX 43 H79 2 -0.269965 0.225624 -0.239817 11.00000 -1.20000 AFIX 66 N11 3 0.300317 0.054831 0.539216 11.00000 0.21325 0.18670 = 0.19034 0.01852 -0.00843 0.01015 C80 1 0.283574 0.030104 0.512300 11.00000 0.21763 0.19138 = 0.19121 0.01577 -0.00675 0.00597 AFIX 43 H80 2 0.283118 0.029784 0.474028 11.00000 -1.20000 AFIX 65 C81 1 0.267499 0.005844 0.541381 11.00000 0.21773 0.19564 = 0.19454 0.01298 -0.00486 -0.00054 C82 1 0.268166 0.006311 0.597378 11.00000 0.21904 0.19428 = 0.19345 0.01495 -0.00534 -0.00433 AFIX 43 H82 2 0.257179 -0.010269 0.617254 11.00000 -1.20000 AFIX 65 C83 1 0.284909 0.031038 0.624295 11.00000 0.22351 0.19176 = 0.19550 0.01647 -0.01042 -0.00133 AFIX 43 H83 2 0.285365 0.031358 0.662567 11.00000 -1.20000 AFIX 65 C84 1 0.300985 0.055298 0.595215 11.00000 0.22439 0.19181 = 0.19032 0.01760 -0.00933 0.00310 AFIX 43 H84 2 0.312428 0.072198 0.613611 11.00000 -1.20000 AFIX 0 C85 1 0.256825 -0.024769 0.516431 11.00000 0.22044 0.19937 = 0.20260 0.00620 -0.00530 -0.00195 O17 4 0.262066 -0.022584 0.462270 11.00000 0.21744 0.20262 = 0.20446 0.00453 -0.00331 0.00056 O18 4 0.260194 -0.050688 0.540361 11.00000 0.23375 0.21394 = 0.21211 0.01903 -0.02265 -0.00426 C86 1 -0.146113 0.346370 -0.250940 11.00000 0.16205 0.17519 = 0.18396 0.02015 0.01244 0.01022 O19 4 -0.153483 0.365364 -0.295325 11.00000 0.17765 0.18670 = 0.18777 0.02183 0.00842 0.01210 O20 4 -0.124568 0.325782 -0.255107 11.00000 0.15922 0.17976 = 0.19611 0.03031 0.02169 0.00892 C87 1 -0.174360 0.231255 -0.376600 11.00000 0.13799 0.20495 = 0.13652 -0.01067 0.01535 0.02112 O21 4 -0.143914 0.229499 -0.351423 11.00000 0.14375 0.19876 = 0.15697 -0.00666 0.00535 0.01206 O22 4 -0.177555 0.223095 -0.423079 11.00000 0.15938 0.23060 = 0.13998 -0.01766 0.00695 0.03517 AFIX 116 C88 1 -0.110283 0.267631 -0.367833 11.00000 0.13524 0.20745 = 0.17378 0.00177 0.02128 0.02061 AFIX 43 H88 2 -0.129258 0.267497 -0.345669 11.00000 -1.20000 AFIX 115 C89 1 -0.094513 0.297010 -0.379193 11.00000 0.13436 0.20698 = 0.17438 0.00327 0.02384 0.02261 AFIX 43 H89 2 -0.102710 0.316955 -0.364794 11.00000 -1.20000 AFIX 115 C90 1 -0.066749 0.297207 -0.411622 11.00000 0.13292 0.20892 = 0.17556 0.00364 0.02324 0.02020 AFIX 43 H90 2 -0.055971 0.317286 -0.419386 11.00000 -1.20000 AFIX 115 C91 1 -0.054755 0.268024 -0.432690 11.00000 0.13171 0.21054 = 0.17764 0.00238 0.02137 0.02227 C92 1 -0.070525 0.238645 -0.421331 11.00000 0.13686 0.20520 = 0.17552 -0.00241 0.01187 0.02243 C93 1 -0.098289 0.238449 -0.388902 11.00000 0.13965 0.20622 = 0.17091 -0.00127 0.01100 0.01894 C94 1 -0.114060 0.209071 -0.377541 11.00000 0.14119 0.20747 = 0.17117 -0.00622 0.00664 0.01526 C95 1 -0.102067 0.179888 -0.398609 11.00000 0.13995 0.21184 = 0.17912 -0.00995 0.00517 0.01840 AFIX 43 H95 2 -0.112845 0.159809 -0.390844 11.00000 -1.20000 AFIX 115 C96 1 -0.074303 0.180084 -0.431038 11.00000 0.14019 0.20939 = 0.18431 -0.00853 0.00804 0.02771 AFIX 43 H96 2 -0.066107 0.160139 -0.445437 11.00000 -1.20000 AFIX 115 C97 1 -0.058533 0.209462 -0.442398 11.00000 0.13964 0.21006 = 0.18114 -0.00440 0.01036 0.02830 AFIX 43 H97 2 -0.039558 0.209595 -0.464562 11.00000 -1.20000 AFIX 116 C98 1 0.388288 -0.074027 0.413584 11.00000 0.25222 0.22236 = 0.22512 -0.02691 -0.02297 0.02515 AFIX 43 H98 2 0.391222 -0.055974 0.437255 11.00000 -1.20000 AFIX 115 C99 1 0.376782 -0.103720 0.433425 11.00000 0.26205 0.22226 = 0.22468 -0.02403 -0.02364 0.02832 AFIX 43 H99 2 0.371852 -0.105959 0.470658 11.00000 -1.20000 AFIX 115 C100 1 0.372490 -0.130135 0.398791 11.00000 0.26314 0.21741 = 0.22610 -0.02511 -0.01798 0.03414 AFIX 43 H100 2 0.364626 -0.150428 0.412352 11.00000 -1.20000 AFIX 115 C101 1 0.379703 -0.126858 0.344315 11.00000 0.25798 0.21837 = 0.22656 -0.02660 -0.01633 0.03157 C102 1 0.391209 -0.097167 0.324472 11.00000 0.25210 0.22062 = 0.22715 -0.03047 -0.01558 0.02674 C103 1 0.395501 -0.070751 0.359106 11.00000 0.24389 0.21889 = 0.22550 -0.03098 -0.01576 0.02434 C104 1 0.407007 -0.041058 0.339266 11.00000 0.23620 0.21889 = 0.22233 -0.03068 -0.01379 0.02557 C105 1 0.414220 -0.037781 0.284790 11.00000 0.24401 0.22329 = 0.22406 -0.03396 -0.00982 0.02380 AFIX 43 H105 2 0.422084 -0.017488 0.271230 11.00000 -1.20000 AFIX 115 C106 1 0.409928 -0.064196 0.250155 11.00000 0.24883 0.22255 = 0.22906 -0.03369 -0.01124 0.02150 AFIX 43 H106 2 0.414858 -0.061956 0.212923 11.00000 -1.20000 AFIX 115 C107 1 0.398422 -0.093888 0.269996 11.00000 0.24801 0.22013 = 0.22626 -0.03141 -0.01279 0.02555 AFIX 43 H107 2 0.395489 -0.111942 0.246324 11.00000 -1.20000 AFIX 0 O23 4 0.350742 -0.011499 0.375442 11.00000 0.21019 0.19746 = 0.21686 -0.04402 -0.00794 0.00785 O24 4 0.403233 -0.024169 0.389010 11.00000 0.21795 0.20504 = 0.21289 -0.02024 -0.00984 0.01376 MOLE 2 S1 6 0.256929 0.399253 0.304665 11.00000 0.20313 0.13064 = 0.23600 0.00058 -0.03990 -0.00843 O40 4 0.262829 0.364260 0.300249 11.00000 0.17174 0.11886 = 0.19225 -0.00458 -0.02433 -0.01710 C108 1 0.292569 0.415893 0.331530 11.00000 0.18802 0.12523 = 0.21801 -0.00693 -0.03223 -0.01264 AFIX 33 H10A 2 0.289959 0.439641 0.335425 11.00000 -1.50000 H10B 2 0.296834 0.406127 0.366918 11.00000 -1.50000 H10C 2 0.311005 0.411293 0.307392 11.00000 -1.50000 AFIX 0 C109 1 0.250998 0.411444 0.237664 11.00000 0.20485 0.12509 = 0.22339 0.00320 -0.03286 0.02006 AFIX 33 H10D 2 0.246777 0.435065 0.236432 11.00000 -1.50000 H10E 2 0.270675 0.406420 0.216604 11.00000 -1.50000 H10F 2 0.232224 0.399663 0.222487 11.00000 -1.50000 AFIX 0 MOLE 3 S2 6 0.185124 0.060081 0.102663 11.00000 0.15684 0.10974 = 0.15036 0.01911 -0.03125 0.00528 O41 4 0.157552 0.079242 0.076121 11.00000 0.13967 0.11281 = 0.15335 0.03231 -0.03519 0.00616 C110 1 0.169510 0.020706 0.112547 11.00000 0.15666 0.10122 = 0.14118 0.00885 -0.01711 0.01636 AFIX 33 H11A 2 0.186221 0.006974 0.129684 11.00000 -1.50000 H11B 2 0.150140 0.021850 0.135801 11.00000 -1.50000 H11C 2 0.163407 0.011198 0.077701 11.00000 -1.50000 AFIX 0 C111 1 0.190334 0.077529 0.167726 11.00000 0.16543 0.10969 = 0.12879 0.02587 -0.01732 0.01103 AFIX 33 H11D 2 0.207944 0.066021 0.186754 11.00000 -1.50000 H11E 2 0.196033 0.100748 0.164134 11.00000 -1.50000 H11F 2 0.169897 0.075440 0.188162 11.00000 -1.50000 AFIX 0 S3 6 0.276690 0.045595 0.336384 11.00000 0.24298 0.15644 = 0.18062 -0.02794 -0.07825 0.02420 O42 4 0.279879 0.059022 0.391433 11.00000 0.21812 0.14380 = 0.16452 0.00582 -0.04575 0.01843 C112 1 0.270915 0.003394 0.330474 11.00000 0.22900 0.15941 = 0.18580 -0.02176 -0.07570 0.02736 AFIX 33 H12A 2 0.269159 -0.002496 0.292298 11.00000 -1.50000 H12B 2 0.289585 -0.008100 0.346566 11.00000 -1.50000 H12C 2 0.250758 -0.002925 0.349238 11.00000 -1.50000 AFIX 0 C113 1 0.241225 0.060619 0.302779 11.00000 0.24055 0.14531 = 0.18086 -0.01658 -0.08032 0.00761 AFIX 33 H12D 2 0.240058 0.051137 0.266549 11.00000 -1.50000 H12E 2 0.221624 0.054455 0.323203 11.00000 -1.50000 H12F 2 0.242466 0.084539 0.300081 11.00000 -1.50000 AFIX 0 N12 3 0.321760 0.321760 0.500000 10.50000 0.25070 0.25070 = 0.25300 0.00080 -0.00080 -0.00405 O25 4 0.299941 0.299941 0.500000 10.50000 0.23776 0.23776 = 0.25590 0.00483 -0.00483 0.00750 O26 4 0.313135 0.347690 0.475228 11.00000 0.25087 0.25059 = 0.25236 -0.00038 0.00201 -0.00468 O27 4 0.349638 0.310966 0.483317 11.00000 0.25113 0.25603 = 0.25503 0.00381 -0.00154 -0.00486 N13 3 0.440913 0.230269 0.367369 11.00000 0.28660 0.28030 = 0.28714 -0.00633 0.00346 0.00254 O28 4 0.424751 0.209502 0.339561 11.00000 0.29903 0.30417 = 0.29721 -0.01380 -0.00414 -0.00368 O29 4 0.456226 0.250024 0.338769 11.00000 0.27560 0.27040 = 0.28188 -0.00404 0.00821 0.02752 O30 4 0.458218 0.218328 0.405579 11.00000 0.28970 0.27712 = 0.28726 -0.00504 0.00169 -0.01209 N14 3 0.248165 0.201515 0.386212 11.00000 0.13204 0.11071 = 0.11108 0.00316 -0.00958 -0.00623 O31 4 0.247214 0.216664 0.341623 11.00000 0.14385 0.10567 = 0.10097 -0.00839 -0.02824 -0.03194 O32 4 0.272599 0.185147 0.398773 11.00000 0.14955 0.14225 = 0.13119 0.00834 -0.00445 0.01872 O33 4 0.223584 0.201832 0.414975 11.00000 0.13209 0.10227 = 0.11114 -0.00461 -0.01200 -0.01460 N15 3 0.154676 0.413001 0.432975 11.00000 0.65376 0.65678 = 0.65258 0.00113 0.00296 -0.00245 O34 4 0.164382 0.384307 0.423358 11.00000 0.64727 0.65588 = 0.64737 0.00739 0.00668 -0.00156 O35 4 0.164646 0.427113 0.474422 11.00000 0.65169 0.65734 = 0.65388 -0.00105 0.00565 -0.00450 O36 4 0.128162 0.422779 0.412924 11.00000 0.65421 0.65805 = 0.65238 0.00120 0.00673 0.00199 N16 3 0.090135 0.041756 0.174394 11.00000 0.35490 0.35555 = 0.35870 0.00251 -0.00308 0.00033 O37 4 0.073478 0.020679 0.151120 11.00000 0.34406 0.33838 = 0.34994 0.00676 0.00053 0.01139 O38 4 0.083306 0.071380 0.165951 11.00000 0.35265 0.35227 = 0.37683 0.00281 -0.00144 -0.00504 O39 4 0.099716 0.034518 0.221214 11.00000 0.37417 0.37654 = 0.36319 0.00539 -0.01076 -0.00289 HKLF 4 1.0 1.00 0.00 0.00 0.00 1.00 0.00 0.00 0.00 1.00 REM 45_a.res in P4(2)2(1)2 REM wR2 = 0.3308, GooF = S = 1.334, Restrained GooF = 1.213 for all data REM R1 = 0.1068 for 7328 Fo > 4sig(Fo) and 0.1436 for all 10237 data REM 1364 parameters refined using 2815 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 1.518, deepest hole -0.566, 1-sigma level 0.099 Q1 1 0.1646 0.3382 0.3992 11.00000 0.05 0.57 Q2 1 -0.2408 0.2290 -0.3542 11.00000 0.05 0.51 Q3 1 -0.1833 0.2714 -0.0004 11.00000 0.05 0.49 Q4 1 0.2771 0.0204 0.3391 11.00000 0.05 0.47 Q5 1 0.2686 0.0447 0.3589 11.00000 0.05 0.46 Q6 1 -0.0871 0.1231 -0.1366 11.00000 0.05 0.46 Q7 1 0.2921 0.3913 0.2762 11.00000 0.05 0.43 Q8 1 0.2608 0.4065 0.3111 11.00000 0.05 0.43 Q9 1 -0.2690 0.3391 -0.1834 11.00000 0.05 0.40 Q10 1 0.3726 0.0300 0.4410 11.00000 0.05 0.39 Q11 1 0.3033 0.3063 0.5280 11.00000 0.05 0.39 Q12 1 0.2774 0.4203 0.3241 11.00000 0.05 0.39 Q13 1 -0.2383 0.3176 -0.2014 11.00000 0.05 0.38 Q14 1 0.3296 0.3296 0.5000 10.50000 0.05 0.38 Q15 1 0.2212 0.3875 0.2204 11.00000 0.05 0.38 Q16 1 0.1365 0.0974 0.3226 11.00000 0.05 0.37 Q17 1 -0.1754 0.1989 -0.3938 11.00000 0.05 0.37 Q18 1 -0.0353 0.2018 0.0188 11.00000 0.05 0.36 Q19 1 0.1553 0.3666 0.4080 11.00000 0.05 0.35 Q20 1 0.1977 0.0338 0.1026 11.00000 0.05 0.35 ; _shelx_res_checksum 68217 _shelx_fab_file ; 3 4 0 147.27 0.16 4 4 0 -574.83 0.98 1 5 0 4.60 -1.18 2 5 0 -301.27 -2.15 3 5 0 49.01 1.03 4 5 0 -51.09 -3.64 5 5 0 -266.80 7.47 0 6 0 325.39 -1.23 1 6 0 -360.98 4.31 2 6 0 103.46 -1.26 3 6 0 -35.78 7.98 4 6 0 5.39 1.19 5 6 0 -90.13 5.10 6 6 0 244.80 -5.25 1 7 0 -119.15 -1.36 2 7 0 130.21 -4.33 3 7 0 -316.35 2.46 4 7 0 78.34 -4.93 5 7 0 152.28 1.50 6 7 0 178.76 -3.39 7 7 0 -93.19 -4.07 0 8 0 19.39 2.72 1 8 0 253.66 -6.36 2 8 0 241.69 -1.77 3 8 0 6.94 -4.44 4 8 0 1.95 -1.86 5 8 0 -332.19 7.59 6 8 0 -38.83 3.42 7 8 0 -127.93 7.77 8 8 0 92.97 3.98 1 9 0 165.38 -7.15 2 9 0 -5.64 -0.97 3 9 0 -182.99 -4.83 4 9 0 42.28 -4.23 5 9 0 -30.74 -9.09 6 9 0 97.48 -15.56 7 9 0 124.82 2.97 8 9 0 129.77 -20.61 9 9 0 196.43 3.79 0 10 0 -90.17 15.68 1 10 0 232.75 2.80 2 10 0 36.62 3.38 3 10 0 -43.85 12.34 4 10 0 49.67 -1.15 5 10 0 61.16 6.85 6 10 0 -47.45 -0.29 7 10 0 -6.30 -0.18 8 10 0 53.65 -6.72 9 10 0 -26.38 1.08 10 10 0 -67.85 -9.60 1 11 0 215.25 2.42 2 11 0 12.64 1.57 3 11 0 -16.56 1.58 4 11 0 87.03 -10.33 5 11 0 2.29 -1.21 6 11 0 -52.43 -5.26 7 11 0 73.29 6.27 8 11 0 29.73 8.51 9 11 0 -74.47 17.48 10 11 0 -15.44 3.84 11 11 0 -154.06 3.74 0 12 0 -57.74 -0.76 1 12 0 38.45 28.53 2 12 0 32.78 -3.24 3 12 0 44.09 44.15 4 12 0 161.52 7.05 5 12 0 -62.51 20.03 6 12 0 -27.09 3.95 7 12 0 -37.96 -5.33 8 12 0 14.88 2.74 9 12 0 -18.41 -1.14 10 12 0 37.80 2.06 11 12 0 47.10 -0.89 12 12 0 -37.40 7.81 1 13 0 28.21 5.64 2 13 0 56.83 0.78 3 13 0 -117.27 2.91 4 13 0 285.71 -8.20 5 13 0 44.01 2.20 6 13 0 37.16 5.00 7 13 0 -0.78 -6.02 8 13 0 -32.22 26.96 9 13 0 1.01 0.74 10 13 0 -34.10 8.52 11 13 0 -15.71 -2.64 12 13 0 12.51 -4.24 13 13 0 -44.27 -3.05 0 14 0 119.03 -2.47 1 14 0 99.87 -1.54 2 14 0 -79.65 -2.86 3 14 0 -27.43 7.82 4 14 0 -26.30 0.77 5 14 0 17.35 0.44 6 14 0 98.01 2.74 7 14 0 -27.62 -0.71 8 14 0 54.31 -1.46 9 14 0 10.63 -6.63 10 14 0 -6.72 -4.22 11 14 0 8.74 2.32 12 14 0 -3.94 14.61 13 14 0 -18.81 -10.91 14 14 0 38.39 1.52 1 15 0 10.88 3.81 2 15 0 -13.59 1.25 3 15 0 13.20 3.03 4 15 0 106.91 -7.55 5 15 0 -72.15 2.55 6 15 0 -27.82 -7.94 7 15 0 -39.78 0.90 8 15 0 -51.47 5.60 9 15 0 -49.74 -5.39 10 15 0 -62.36 -4.45 11 15 0 18.25 -9.04 12 15 0 63.56 -8.49 13 15 0 0.16 6.20 14 15 0 34.01 15.20 15 15 0 83.90 -4.88 0 16 0 54.22 2.03 1 16 0 -12.73 -4.76 2 16 0 -47.51 -2.06 3 16 0 -32.60 4.22 4 16 0 79.03 -3.64 5 16 0 -26.73 -1.88 6 16 0 14.84 2.98 7 16 0 20.16 -0.66 8 16 0 41.07 2.37 9 16 0 -26.47 -1.07 10 16 0 10.72 4.87 11 16 0 -3.83 -1.05 12 16 0 15.48 1.12 13 16 0 -17.68 -6.26 14 16 0 12.97 -0.82 15 16 0 -37.90 -11.15 16 16 0 -20.99 -0.40 1 17 0 6.49 2.97 2 17 0 6.15 1.63 3 17 0 59.18 -7.20 4 17 0 3.58 -4.43 5 17 0 -67.94 -1.91 6 17 0 -58.95 0.71 7 17 0 34.70 -7.72 8 17 0 24.80 3.00 9 17 0 25.27 -3.63 10 17 0 35.60 -0.94 11 17 0 50.84 -0.22 12 17 0 16.06 7.00 13 17 0 -9.23 -5.85 14 17 0 88.92 53.28 15 17 0 1.32 3.93 16 17 0 32.78 31.14 17 17 0 45.65 0.89 0 18 0 76.20 36.46 1 18 0 -41.55 -5.23 2 18 0 -5.34 42.27 3 18 0 13.27 -3.59 4 18 0 47.66 6.86 5 18 0 1.48 4.49 6 18 0 9.56 11.09 7 18 0 20.45 1.76 8 18 0 50.18 8.09 9 18 0 -31.40 -1.70 10 18 0 -9.46 -2.44 11 18 0 15.83 -0.41 12 18 0 16.83 1.08 13 18 0 -17.88 -1.50 14 18 0 -58.13 1.04 15 18 0 -22.28 -3.11 16 18 0 14.13 -5.54 17 18 0 3.08 -3.83 18 18 0 -8.01 -17.25 1 19 0 30.00 3.15 2 19 0 9.87 -3.28 3 19 0 34.60 -11.21 4 19 0 32.34 -5.07 5 19 0 -56.06 -1.26 6 19 0 12.98 -4.75 7 19 0 17.30 -1.28 8 19 0 41.88 -2.52 9 19 0 15.85 1.97 10 19 0 88.81 1.40 11 19 0 0.73 -0.29 12 19 0 -11.73 4.10 13 19 0 27.49 -0.09 14 19 0 35.03 22.28 15 19 0 2.38 3.53 16 19 0 12.64 10.74 17 19 0 45.24 1.10 18 19 0 12.69 -2.29 19 19 0 -56.27 2.42 0 20 0 65.89 28.60 1 20 0 25.57 10.80 2 20 0 6.56 12.10 3 20 0 -28.42 -5.88 4 20 0 10.23 2.04 5 20 0 -1.63 -2.52 6 20 0 8.20 10.92 7 20 0 -32.83 -3.54 8 20 0 -14.40 2.25 9 20 0 12.72 -0.44 10 20 0 -16.98 1.32 11 20 0 -0.06 -0.46 12 20 0 5.18 -4.53 13 20 0 13.85 -4.37 14 20 0 7.38 -1.69 15 20 0 48.06 -0.25 16 20 0 13.33 -0.54 17 20 0 -26.20 -1.55 18 20 0 -23.99 -1.68 19 20 0 -34.09 3.05 20 20 0 -12.81 -4.43 1 21 0 14.34 3.31 2 21 0 3.15 5.66 3 21 0 3.49 0.31 4 21 0 -50.09 1.66 5 21 0 -30.55 0.66 6 21 0 0.65 -4.23 7 21 0 -32.51 -1.38 8 21 0 -15.89 1.21 9 21 0 -3.99 -0.52 10 21 0 20.83 1.57 11 21 0 17.12 -1.98 12 21 0 14.29 -0.04 13 21 0 -24.75 6.16 14 21 0 5.12 4.20 15 21 0 -35.77 -1.27 16 21 0 -23.77 0.02 17 21 0 7.63 3.70 18 21 0 -26.26 1.01 19 21 0 8.34 -0.18 20 21 0 -10.25 0.45 21 21 0 -11.48 -0.23 0 22 0 28.70 -9.66 1 22 0 12.28 2.28 2 22 0 -52.61 -38.32 3 22 0 42.56 -8.28 4 22 0 -1.23 -11.73 5 22 0 -7.81 -1.23 6 22 0 -13.68 3.94 7 22 0 -0.45 -0.95 8 22 0 -32.28 2.89 9 22 0 -7.91 0.91 10 22 0 -14.14 -0.58 11 22 0 20.76 3.25 12 22 0 -30.73 -0.27 13 22 0 4.28 -0.33 14 22 0 -57.78 1.61 15 22 0 -6.18 -0.15 16 22 0 -20.89 -1.82 17 22 0 20.35 -0.98 18 22 0 19.28 -1.47 19 22 0 21.12 2.17 20 22 0 19.53 -0.39 21 22 0 20.72 -0.34 22 22 0 31.42 0.99 1 23 0 34.51 4.75 2 23 0 36.60 -2.57 3 23 0 0.64 10.77 4 23 0 25.80 2.10 5 23 0 -8.89 18.31 6 23 0 25.14 -1.59 7 23 0 -52.25 -2.47 8 23 0 -1.20 1.53 9 23 0 49.03 0.57 10 23 0 29.47 -1.22 11 23 0 -5.72 -1.30 12 23 0 19.60 3.06 13 23 0 -4.12 3.48 14 23 0 -4.59 5.78 15 23 0 13.44 1.16 16 23 0 -8.05 -0.52 17 23 0 9.07 0.26 18 23 0 -22.18 1.47 19 23 0 20.81 0.75 20 23 0 0.43 5.68 21 23 0 14.04 -0.24 0 24 0 62.63 4.82 1 24 0 0.67 -4.49 2 24 0 1.98 -8.96 3 24 0 4.31 -7.37 4 24 0 -49.55 3.57 5 24 0 -19.30 0.33 6 24 0 -8.08 0.57 7 24 0 -17.40 4.64 8 24 0 29.53 1.13 9 24 0 15.49 -0.88 10 24 0 0.84 -0.07 11 24 0 36.85 0.50 12 24 0 -19.08 -2.08 13 24 0 5.65 2.78 14 24 0 13.91 -0.12 15 24 0 -38.40 -0.40 16 24 0 4.87 1.10 17 24 0 -26.44 -2.70 18 24 0 -11.84 2.02 19 24 0 2.49 0.21 20 24 0 6.00 0.26 1 25 0 -10.34 -0.91 2 25 0 -6.31 -11.00 3 25 0 -1.54 -2.82 4 25 0 1.51 -0.65 5 25 0 18.31 0.47 6 25 0 -22.75 1.05 7 25 0 19.98 8.73 8 25 0 14.09 -1.15 9 25 0 -5.72 7.43 10 25 0 -0.42 -1.71 11 25 0 -13.04 2.81 12 25 0 27.37 6.65 13 25 0 -10.80 1.47 14 25 0 -17.46 1.38 15 25 0 -52.67 0.63 16 25 0 -12.63 0.21 17 25 0 -9.39 -0.09 18 25 0 5.39 1.95 19 25 0 -9.61 -0.41 0 26 0 28.01 48.61 1 26 0 14.38 -4.99 2 26 0 8.70 16.92 3 26 0 -0.58 -1.25 4 26 0 -11.02 2.32 5 26 0 -4.34 -4.96 6 26 0 -1.22 6.33 7 26 0 -23.10 -1.49 8 26 0 -11.60 -1.04 9 26 0 13.94 2.14 10 26 0 1.99 -7.21 11 26 0 -4.38 -3.27 12 26 0 47.61 -8.35 13 26 0 17.93 -0.59 14 26 0 7.77 -0.30 15 26 0 9.27 0.96 16 26 0 -0.80 1.13 17 26 0 -26.60 0.11 18 26 0 20.22 1.05 1 27 0 18.28 -0.05 2 27 0 1.38 -1.91 3 27 0 14.62 -4.28 4 27 0 -12.13 0.67 5 27 0 6.56 -0.92 6 27 0 -19.82 -0.34 7 27 0 -7.35 4.06 8 27 0 -11.45 3.05 9 27 0 42.36 1.34 10 27 0 1.46 5.34 11 27 0 10.66 0.73 12 27 0 -31.59 8.64 13 27 0 -14.08 0.80 14 27 0 18.14 -0.09 15 27 0 -9.64 0.41 16 27 0 5.39 -1.64 0 28 0 44.18 1.75 1 28 0 7.29 1.53 2 28 0 25.86 -0.16 3 28 0 -2.57 4.53 4 28 0 -9.60 4.13 5 28 0 6.64 -15.98 6 28 0 -1.18 4.32 7 28 0 14.13 -6.04 8 28 0 12.63 0.02 9 28 0 -23.54 -0.80 10 28 0 -3.94 -0.89 11 28 0 11.06 -2.95 12 28 0 14.82 -1.51 13 28 0 3.23 -0.32 14 28 0 5.58 -3.40 1 29 0 -8.39 17.55 2 29 0 22.32 3.46 3 29 0 -14.93 1.61 4 29 0 22.09 1.23 5 29 0 17.17 6.83 6 29 0 -7.76 1.26 7 29 0 -24.31 -1.10 8 29 0 -7.06 -2.03 9 29 0 6.90 -2.41 10 29 0 -7.17 0.95 11 29 0 9.54 0.46 12 29 0 4.22 0.49 0 30 0 8.84 -5.71 1 30 0 0.18 0.87 2 30 0 -12.43 -11.04 3 30 0 -31.44 0.61 4 30 0 -7.96 9.60 5 30 0 -26.69 -3.15 6 30 0 -7.85 1.86 7 30 0 -4.47 -1.62 8 30 0 0.14 -1.43 9 30 0 3.53 0.41 10 30 0 -30.84 1.28 1 31 0 10.18 12.30 2 31 0 4.63 -1.00 3 31 0 16.73 2.80 4 31 0 -0.85 0.75 5 31 0 13.69 2.19 6 31 0 -14.13 -1.25 3 4 1 7.06 -189.55 2 4 1 50.22 -633.68 4 4 1 -385.21 0.26 4 5 1 -248.75 85.38 3 5 1 -132.92 -200.93 2 5 1 -78.13 -44.43 1 5 1 46.98 70.95 0 5 1 -51.77 -0.75 5 5 1 45.58 -7.71 5 6 1 -102.05 107.37 4 6 1 -140.48 73.48 3 6 1 -234.80 -91.85 2 6 1 364.58 -216.01 1 6 1 -212.34 132.77 0 6 1 -0.56 -300.74 6 6 1 167.08 15.79 6 7 1 -108.71 -28.15 5 7 1 153.20 -74.54 4 7 1 -18.40 5.87 3 7 1 93.60 -70.88 2 7 1 228.12 -129.85 1 7 1 -141.91 -111.56 0 7 1 208.31 11.81 7 7 1 -123.45 -4.95 7 8 1 -86.38 -119.18 6 8 1 -164.97 -48.39 5 8 1 26.52 -118.50 4 8 1 41.68 116.06 3 8 1 -149.98 197.47 2 8 1 25.49 -82.87 1 8 1 233.75 48.89 0 8 1 4.15 -49.13 8 8 1 -63.86 8.80 8 9 1 63.29 27.80 7 9 1 -66.92 81.92 6 9 1 76.41 116.11 5 9 1 -76.36 -40.15 4 9 1 26.74 22.64 3 9 1 -118.52 -24.79 2 9 1 54.68 0.85 1 9 1 -83.48 59.47 0 9 1 16.56 5.18 9 9 1 1.84 27.88 9 10 1 42.21 -1.53 8 10 1 -11.39 -6.25 7 10 1 60.81 22.01 6 10 1 -68.93 26.70 5 10 1 104.27 -47.22 4 10 1 154.82 64.73 3 10 1 23.89 122.24 2 10 1 24.88 76.37 1 10 1 15.76 -81.98 0 10 1 6.37 189.00 10 10 1 -73.95 19.48 10 11 1 -48.18 -10.85 9 11 1 -53.59 -114.12 8 11 1 -55.25 -29.98 7 11 1 50.73 -44.44 6 11 1 -49.20 10.36 5 11 1 161.54 84.16 4 11 1 28.24 -66.65 3 11 1 9.63 119.31 2 11 1 32.42 -2.43 1 11 1 -44.84 -19.38 0 11 1 71.55 -2.24 11 11 1 -13.39 6.69 11 12 1 23.32 -12.93 10 12 1 12.96 85.23 9 12 1 -25.57 6.05 8 12 1 0.78 97.31 7 12 1 -52.50 41.14 6 12 1 -89.88 -64.15 5 12 1 -50.24 60.66 4 12 1 -67.91 21.34 3 12 1 39.62 13.67 2 12 1 44.86 43.87 1 12 1 -1.66 -23.24 0 12 1 10.35 -56.18 12 12 1 24.55 -4.84 12 13 1 -23.69 -65.45 11 13 1 29.63 -124.59 10 13 1 34.16 -25.65 9 13 1 66.86 -121.47 8 13 1 60.88 3.69 7 13 1 53.37 -13.11 6 13 1 -15.21 10.33 5 13 1 -15.75 -31.49 4 13 1 -80.50 -66.51 3 13 1 -91.79 64.26 2 13 1 105.91 39.46 1 13 1 22.39 -48.32 0 13 1 61.70 -11.15 13 13 1 26.21 2.37 13 14 1 -40.78 63.16 12 14 1 -9.22 -0.01 11 14 1 -25.24 17.67 10 14 1 -13.09 21.97 9 14 1 -12.48 50.00 8 14 1 84.03 77.16 7 14 1 -5.14 -21.38 6 14 1 -3.59 -49.07 5 14 1 -19.84 8.22 4 14 1 2.69 -62.94 3 14 1 33.36 -34.96 2 14 1 0.91 -23.55 1 14 1 -22.97 -73.70 0 14 1 6.31 72.99 14 14 1 -62.64 10.68 14 15 1 19.93 -76.67 13 15 1 -13.36 -16.06 12 15 1 -0.43 -48.88 11 15 1 9.90 -58.31 10 15 1 20.82 -11.80 9 15 1 -12.43 5.83 8 15 1 50.05 -14.13 7 15 1 -17.70 39.55 6 15 1 -48.02 33.92 5 15 1 22.65 14.87 4 15 1 27.57 -43.11 3 15 1 -38.65 -49.94 2 15 1 -9.53 5.86 1 15 1 51.12 41.45 0 15 1 69.63 -3.28 15 15 1 -22.34 -0.83 15 16 1 9.20 51.75 14 16 1 -3.48 -2.29 13 16 1 -13.94 -33.61 12 16 1 29.55 28.39 11 16 1 7.67 -32.51 10 16 1 15.39 30.65 9 16 1 -33.48 42.84 8 16 1 2.89 -23.34 7 16 1 28.16 42.40 6 16 1 -4.46 -23.05 5 16 1 1.96 40.68 4 16 1 45.69 35.45 3 16 1 -0.35 -10.08 2 16 1 15.99 -50.64 1 16 1 43.23 -0.50 0 16 1 -0.18 -118.09 16 16 1 -32.65 2.75 16 17 1 -29.17 -13.08 15 17 1 -10.94 14.22 14 17 1 -2.55 0.85 13 17 1 2.85 -33.13 12 17 1 45.44 24.27 11 17 1 -47.70 0.63 10 17 1 35.30 -14.50 9 17 1 -17.23 61.00 8 17 1 34.57 -24.65 7 17 1 35.78 2.71 6 17 1 -30.17 -9.83 5 17 1 -34.62 33.28 4 17 1 -31.19 -40.42 3 17 1 4.13 -22.48 2 17 1 -53.60 2.06 1 17 1 57.62 22.50 0 17 1 44.82 -10.50 17 17 1 -1.91 0.81 17 18 1 -38.52 -46.37 16 18 1 -33.99 -29.74 15 18 1 -18.22 -39.17 14 18 1 -11.71 -2.46 13 18 1 18.73 -21.88 12 18 1 -8.99 -33.40 11 18 1 30.51 -8.53 10 18 1 24.00 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10 16 3.79 0.80 8 10 16 14.09 15.30 7 10 16 19.89 -18.95 6 10 16 -10.64 4.61 5 10 16 -17.58 -6.35 4 10 16 -12.86 -3.73 3 10 16 -1.04 4.40 2 10 16 1.64 -6.44 1 10 16 23.10 -7.58 0 10 16 -12.09 2.20 10 10 16 2.05 0.00 10 11 16 -1.54 -2.41 9 11 16 -2.93 10.51 8 11 16 3.21 8.25 7 11 16 -16.21 -23.80 6 11 16 0.45 14.75 5 11 16 -3.37 -2.49 4 11 16 -8.66 14.50 3 11 16 -0.45 11.20 2 11 16 13.57 17.88 1 11 16 11.26 -7.45 0 11 16 -0.23 9.49 11 11 16 -4.23 -1.97 11 12 16 8.66 -1.54 10 12 16 12.75 -0.18 9 12 16 7.31 -8.49 8 12 16 12.95 2.22 7 12 16 0.17 4.88 6 12 16 -3.89 -7.63 5 12 16 -12.68 -2.03 4 12 16 19.01 -10.87 3 12 16 -13.10 -19.06 2 12 16 -10.61 -7.15 1 12 16 1.77 7.23 0 12 16 -0.14 -1.18 12 12 16 -24.72 0.55 12 13 16 7.45 4.67 11 13 16 -27.84 -4.65 10 13 16 -9.77 4.50 9 13 16 3.34 6.80 8 13 16 -10.11 -2.96 7 13 16 1.85 -1.79 6 13 16 -10.13 6.46 5 13 16 -13.29 -11.43 4 13 16 22.61 0.45 3 13 16 -6.72 -17.55 2 13 16 32.44 -18.28 1 13 16 -16.01 5.64 0 13 16 1.41 -17.78 11 14 16 -10.57 3.14 10 14 16 14.60 -8.78 9 14 16 -16.38 4.06 8 14 16 -2.94 6.33 7 14 16 -14.72 19.06 6 14 16 -2.89 8.46 5 14 16 -1.34 11.44 4 14 16 24.33 -7.60 3 14 16 4.85 6.42 2 14 16 4.64 -0.97 1 14 16 -4.51 0.55 0 14 16 22.03 2.27 10 15 16 -4.29 -10.95 9 15 16 -4.62 28.77 8 15 16 14.45 7.21 7 15 16 -10.05 2.58 6 15 16 1.08 -0.78 5 15 16 -3.20 -2.76 4 15 16 -7.30 -6.35 3 15 16 -18.01 6.23 2 15 16 -5.89 0.63 1 15 16 20.20 7.43 0 15 16 -0.28 21.99 8 16 16 8.43 0.79 7 16 16 -3.91 -13.54 6 16 16 7.80 8.11 5 16 16 3.81 5.56 4 16 16 -4.81 -7.92 3 16 16 8.75 6.61 2 16 16 2.39 -1.85 1 16 16 2.80 12.08 0 16 16 -21.78 0.19 6 17 16 -2.54 -2.45 5 17 16 4.35 -1.15 4 17 16 -3.90 -1.00 3 17 16 -13.88 -6.11 2 17 16 18.70 -6.67 1 17 16 29.12 -10.10 0 17 16 1.04 14.79 2 18 16 5.70 4.55 1 18 16 -0.34 5.88 0 18 16 0.47 -0.03 0 1 17 -0.05 0.66 1 1 17 -16.00 1.79 1 2 17 -16.64 -2.54 0 2 17 -0.40 9.25 2 2 17 18.07 1.01 2 3 17 2.61 -12.95 1 3 17 -31.88 5.06 0 3 17 11.62 -1.18 3 3 17 -25.37 0.98 3 4 17 -8.22 -7.46 2 4 17 -16.15 3.03 1 4 17 -0.51 11.12 0 4 17 0.21 5.18 4 4 17 -11.20 0.42 4 5 17 4.39 1.82 3 5 17 5.27 4.78 2 5 17 7.23 19.19 1 5 17 -14.08 5.53 0 5 17 -13.87 -0.59 5 5 17 10.25 -0.16 5 6 17 -3.81 3.97 4 6 17 7.07 -10.41 3 6 17 5.11 2.56 2 6 17 1.96 2.02 1 6 17 6.73 19.15 0 6 17 0.08 32.71 6 6 17 -33.32 0.57 6 7 17 8.63 -16.33 5 7 17 21.20 14.18 4 7 17 9.20 -7.83 3 7 17 6.59 12.51 2 7 17 7.21 2.27 1 7 17 2.44 -4.30 0 7 17 44.88 7.54 7 7 17 6.77 0.82 7 8 17 -11.54 4.90 6 8 17 -24.47 3.10 5 8 17 -4.31 18.83 4 8 17 -5.33 -4.66 3 8 17 11.42 18.74 2 8 17 14.78 2.64 1 8 17 -5.67 17.86 0 8 17 1.02 15.32 8 8 17 -13.41 -0.05 8 9 17 8.37 1.62 7 9 17 -2.30 9.89 6 9 17 1.89 -0.61 5 9 17 -1.09 4.48 4 9 17 11.97 1.90 3 9 17 -12.49 4.16 2 9 17 10.96 -0.95 1 9 17 -12.25 -18.10 0 9 17 24.21 2.19 9 9 17 -2.03 1.05 9 10 17 6.67 14.13 8 10 17 -8.27 -3.69 7 10 17 0.64 6.19 6 10 17 2.91 17.71 5 10 17 32.42 5.82 4 10 17 22.76 12.60 3 10 17 10.36 -6.11 2 10 17 -13.16 -24.84 1 10 17 -5.11 -2.41 0 10 17 2.60 -4.39 10 10 17 15.09 -0.01 10 11 17 0.01 -5.92 9 11 17 -9.09 -6.59 8 11 17 5.74 1.40 7 11 17 -2.03 5.57 6 11 17 6.36 11.29 5 11 17 8.16 13.83 4 11 17 -8.12 4.67 3 11 17 8.84 11.65 2 11 17 -3.09 9.08 1 11 17 7.75 -27.97 0 11 17 7.17 -2.40 11 11 17 -20.04 0.68 10 12 17 14.38 -0.81 9 12 17 -11.02 -11.30 8 12 17 9.93 5.54 7 12 17 0.91 -6.71 6 12 17 2.62 1.93 5 12 17 -2.20 6.04 4 12 17 6.58 0.08 3 12 17 3.81 -7.81 2 12 17 -40.95 8.15 1 12 17 10.14 -16.14 0 12 17 2.23 -2.25 8 13 17 4.78 -0.84 7 13 17 7.54 -5.97 6 13 17 -6.67 12.65 5 13 17 -4.26 2.08 4 13 17 -1.81 12.09 3 13 17 -2.13 10.71 2 13 17 -0.39 14.62 1 13 17 -3.84 10.05 0 13 17 -16.36 -1.34 6 14 17 8.56 4.71 5 14 17 -11.18 -5.86 4 14 17 -1.44 22.47 3 14 17 4.23 -3.42 2 14 17 -23.28 7.81 1 14 17 18.49 -1.07 0 14 17 -0.27 5.86 4 15 17 2.37 6.29 3 15 17 -22.73 4.77 2 15 17 6.31 13.71 1 15 17 -18.99 -11.32 0 15 17 -1.02 -2.75 0 0 18 35.41 3.90 0 1 18 0.32 -19.66 1 1 18 6.84 -0.53 1 2 18 0.28 1.47 0 2 18 27.81 0.54 2 2 18 8.47 -0.76 2 3 18 31.25 13.76 1 3 18 -4.10 5.79 0 3 18 0.59 15.67 3 3 18 -7.89 0.08 3 4 18 3.29 18.27 2 4 18 -8.40 1.45 1 4 18 1.00 -10.19 0 4 18 13.75 -0.39 4 4 18 -9.66 2.56 4 5 18 8.31 9.97 3 5 18 -1.68 3.96 2 5 18 5.01 10.30 1 5 18 -15.41 25.97 0 5 18 -0.27 -16.82 5 5 18 17.81 1.31 5 6 18 -16.34 3.40 4 6 18 -4.27 7.50 3 6 18 -27.30 7.78 2 6 18 5.35 -4.58 1 6 18 -2.28 -4.86 0 6 18 -4.82 -5.86 6 6 18 4.26 -3.11 6 7 18 0.66 22.56 5 7 18 9.36 18.56 4 7 18 -12.90 15.86 3 7 18 11.76 11.19 2 7 18 7.90 6.14 1 7 18 3.94 -0.98 0 7 18 0.09 1.55 7 7 18 29.43 -0.06 7 8 18 20.74 -5.42 6 8 18 -6.23 -2.17 5 8 18 2.97 -10.07 4 8 18 11.92 -0.60 3 8 18 -15.60 8.35 2 8 18 21.99 5.43 1 8 18 -8.60 4.03 0 8 18 -6.30 -5.92 8 8 18 1.25 1.06 8 9 18 0.78 8.77 7 9 18 13.23 -5.58 6 9 18 2.69 6.28 5 9 18 9.01 0.39 4 9 18 -16.06 5.27 3 9 18 3.51 3.98 2 9 18 -14.42 6.01 1 9 18 8.61 4.82 0 9 18 0.01 8.99 7 10 18 12.20 -0.29 6 10 18 -16.87 -6.46 5 10 18 10.43 -9.92 4 10 18 -6.67 3.17 3 10 18 2.38 20.27 2 10 18 3.53 21.12 1 10 18 8.00 3.09 0 10 18 -2.96 -0.37 5 11 18 -10.52 -19.88 4 11 18 -8.00 -1.48 3 11 18 -1.28 1.77 2 11 18 -14.82 -8.91 1 11 18 17.92 -5.30 0 11 18 -1.51 9.62 2 12 18 -21.50 21.29 1 12 18 2.68 -10.84 0 12 18 -18.72 0.71 0 1 19 2.44 -1.85 1 1 19 -1.15 -0.89 1 2 19 3.62 -3.85 0 2 19 -1.03 5.44 2 2 19 4.86 -1.52 2 3 19 17.61 7.28 1 3 19 1.00 -23.08 0 3 19 -10.29 3.39 3 3 19 -17.49 0.86 3 4 19 3.99 -7.82 2 4 19 -1.51 16.12 1 4 19 12.11 -21.94 0 4 19 -2.22 -21.10 4 4 19 2.85 -2.74 4 5 19 4.00 -6.10 3 5 19 -7.86 0.57 2 5 19 16.52 -5.21 1 5 19 3.75 1.00 0 5 19 6.08 0.58 5 5 19 -3.76 -0.27 4 6 19 16.65 -7.85 3 6 19 7.10 -1.44 2 6 19 9.08 -13.43 1 6 19 -0.87 8.09 0 6 19 0.01 -4.31 2 7 19 2.28 -5.11 1 7 19 12.94 26.36 0 7 19 -2.45 0.15 1 1 0 -241.97 -6.72 0 2 0 1220.87 5.34 1 2 0 -92.79 -2.68 2 2 0 63.14 6.16 1 3 0 -70.76 -7.68 2 3 0 412.54 -0.24 3 3 0 205.87 -5.33 0 4 0 -60.55 8.46 1 4 0 -498.60 3.50 2 4 0 -102.77 1.86 22 23 0 -13.13 1.05 21 24 0 22.11 -0.86 20 25 0 -5.55 0.49 19 26 0 22.17 -1.41 17 27 0 14.89 0.49 18 27 0 -2.31 0.05 15 28 0 -34.80 0.05 16 28 0 18.37 -1.88 13 29 0 -9.67 0.26 14 29 0 13.88 0.21 11 30 0 46.05 -2.06 12 30 0 1.33 -0.38 7 31 0 28.35 2.55 8 31 0 15.68 -2.51 9 31 0 -7.87 0.74 0 32 0 3.55 4.29 1 32 0 19.72 1.17 2 32 0 29.29 0.41 3 32 0 4.69 -0.24 4 32 0 9.44 4.04 5 32 0 0.57 -1.34 0 1 1 -505.09 1.11 1 1 1 -810.49 2.75 0 2 1 5.23 -791.04 1 2 1 -205.52 26.90 2 2 1 331.52 -6.26 0 3 1 466.65 -3.61 1 3 1 126.54 29.63 2 3 1 293.40 326.24 3 3 1 317.98 1.64 0 4 1 3.97 38.21 1 4 1 267.18 -99.89 22 23 1 -17.69 1.36 21 24 1 -7.04 -17.29 20 25 1 15.35 -6.30 19 26 1 -2.07 -8.87 17 27 1 11.76 11.38 18 27 1 -2.30 -4.85 15 28 1 -8.90 -1.55 16 28 1 11.54 -11.19 13 29 1 -6.86 12.96 14 29 1 -6.00 -5.81 11 30 1 5.89 7.83 12 30 1 -9.74 -0.61 7 31 1 6.52 -12.94 8 31 1 -3.67 -4.78 9 31 1 11.26 32.44 0 32 1 0.81 30.89 1 32 1 -10.02 4.01 2 32 1 3.56 9.97 3 32 1 -5.69 5.52 4 32 1 10.41 21.22 5 32 1 2.91 6.63 0 0 2 -673.11 10.73 0 1 2 1.89 246.77 1 1 2 -24.82 2.53 0 2 2 -411.54 0.22 1 2 2 -320.13 22.51 2 2 2 -94.45 3.61 0 3 2 -7.19 -149.45 1 3 2 -20.02 238.87 22 23 2 -9.08 -2.44 21 24 2 -2.44 1.15 20 25 2 -6.07 5.50 18 26 2 7.39 21.28 19 26 2 8.94 -19.97 17 27 2 16.24 -26.35 15 28 2 -5.16 -6.88 16 28 2 -0.58 5.72 13 29 2 -7.34 0.96 14 29 2 6.54 8.30 10 30 2 18.43 0.16 11 30 2 1.66 13.39 12 30 2 7.20 0.19 6 31 2 0.78 -3.87 7 31 2 5.48 11.94 8 31 2 -2.27 14.45 9 31 2 16.28 -4.90 0 32 2 -2.92 -6.01 1 32 2 -9.67 16.98 2 32 2 -9.31 -6.87 3 32 2 -13.09 -27.54 4 32 2 -4.18 -2.32 2 2 3 248.85 14.52 22 23 3 -9.41 -0.06 21 24 3 -4.43 2.10 19 25 3 2.28 -3.02 20 25 3 -13.09 -0.13 18 26 3 2.25 7.63 16 27 3 -4.28 4.57 17 27 3 1.73 10.76 14 28 3 -9.95 12.49 15 28 3 4.48 19.72 12 29 3 12.05 0.84 13 29 3 19.90 16.20 9 30 3 -0.98 18.42 10 30 3 19.51 -18.19 11 30 3 10.83 -10.65 5 31 3 -11.50 10.94 6 31 3 16.25 -11.05 7 31 3 0.03 13.90 8 31 3 -11.00 -5.76 0 32 3 -5.26 -1.65 1 32 3 7.35 2.53 2 32 3 10.22 -4.21 22 22 4 -10.04 1.80 21 23 4 12.51 -6.72 20 24 4 -12.39 -14.27 19 25 4 -17.90 0.67 17 26 4 23.95 -11.26 18 26 4 6.94 -0.17 16 27 4 4.89 7.56 14 28 4 -1.25 0.11 15 28 4 1.47 5.85 11 29 4 -8.04 -10.46 12 29 4 2.49 4.23 13 29 4 -13.28 2.19 8 30 4 10.83 7.15 9 30 4 -1.47 -8.99 10 30 4 7.66 -11.75 1 31 4 12.70 9.94 2 31 4 -11.47 3.43 3 31 4 17.32 -12.52 4 31 4 8.71 -1.09 5 31 4 -30.82 7.99 6 31 4 10.49 -2.40 7 31 4 -10.86 -0.08 22 22 5 9.32 2.02 21 23 5 -1.14 -7.22 20 24 5 -14.45 -0.03 18 25 5 -4.06 5.80 19 25 5 1.82 -1.71 17 26 5 -4.33 6.08 15 27 5 -2.10 -9.33 16 27 5 -14.12 -1.77 13 28 5 8.80 4.69 14 28 5 -5.50 -20.87 10 29 5 -18.80 9.39 11 29 5 9.71 -15.76 12 29 5 2.07 7.41 7 30 5 -1.49 -3.49 8 30 5 16.38 -9.06 9 30 5 -3.58 1.96 0 31 5 -14.34 2.97 1 31 5 1.97 13.02 2 31 5 -30.14 5.89 3 31 5 -10.08 7.89 4 31 5 8.41 6.60 5 31 5 2.78 -0.97 21 22 6 -9.58 4.65 20 23 6 -8.16 -9.82 19 24 6 4.35 -14.62 17 25 6 7.07 -4.91 18 25 6 3.67 15.81 16 26 6 6.47 -4.54 14 27 6 2.93 9.40 15 27 6 7.14 -8.39 12 28 6 15.77 -4.52 13 28 6 12.16 19.53 9 29 6 -7.36 -6.59 10 29 6 -6.80 12.23 3 30 6 10.27 -0.41 4 30 6 -2.89 -5.08 5 30 6 1.25 -2.54 6 30 6 3.97 18.73 7 30 6 13.12 15.55 21 21 7 -5.35 -1.14 20 22 7 2.05 1.01 19 23 7 -7.20 28.91 18 24 7 -0.18 -20.63 16 25 7 5.12 -0.86 17 25 7 11.95 5.25 15 26 7 -23.37 -2.01 13 27 7 -11.00 -1.08 10 28 7 5.22 -3.92 11 28 7 -3.23 9.78 6 29 7 -9.10 -5.73 7 29 7 -21.46 -4.04 8 29 7 -15.47 6.90 9 29 7 -13.36 -0.67 0 30 7 -1.15 -21.53 1 30 7 5.75 -0.42 2 30 7 -11.37 2.58 3 30 7 -0.20 6.67 4 30 7 5.99 7.05 20 21 8 7.86 -12.68 21 21 8 25.50 -0.52 19 22 8 5.19 6.31 18 23 8 -1.89 -7.97 17 24 8 -4.97 4.52 15 25 8 5.80 -7.41 16 25 8 -14.65 1.09 13 26 8 8.34 -11.63 14 26 8 14.18 7.33 11 27 8 -1.89 7.19 12 27 8 -1.69 -8.84 8 28 8 7.20 7.73 9 28 8 6.44 -0.99 0 29 8 -0.64 1.72 1 29 8 -4.56 4.39 2 29 8 15.21 -3.34 3 29 8 -4.07 1.37 4 29 8 18.17 -1.82 5 29 8 -5.35 -6.67 6 29 8 -1.87 2.69 20 20 9 0.76 0.28 19 21 9 0.37 3.64 18 22 9 1.88 11.09 17 23 9 -8.94 -2.20 15 24 9 -14.99 -5.72 16 24 9 0.79 12.19 13 25 9 13.22 2.55 14 25 9 3.31 -16.93 11 26 9 14.33 -3.91 12 26 9 10.90 -3.64 8 27 9 -16.53 15.64 9 27 9 -4.19 6.67 10 27 9 -7.11 2.27 3 28 9 9.94 -7.44 4 28 9 -6.16 10.97 5 28 9 9.48 1.15 6 28 9 -2.85 8.08 7 28 9 7.75 -4.71 19 20 10 -17.52 -2.02 18 21 10 11.20 3.11 16 22 10 -8.57 -1.90 17 22 10 -9.91 -8.11 15 23 10 -3.19 -9.55 16 23 10 -3.16 -2.58 13 24 10 0.77 12.61 14 24 10 -1.73 2.23 11 25 10 -1.57 -0.28 12 25 10 2.99 -13.19 8 26 10 -2.21 -16.56 9 26 10 -13.11 -11.47 10 26 10 0.20 11.78 4 27 10 3.98 25.53 5 27 10 -8.76 0.87 6 27 10 20.78 -12.54 7 27 10 -13.10 0.17 0 28 10 8.14 -0.94 1 28 10 2.42 -2.45 18 19 11 -18.34 -15.56 19 19 11 -1.15 -0.48 17 20 11 -10.89 19.07 18 20 11 -15.21 -15.38 16 21 11 15.35 15.04 15 22 11 4.08 5.74 13 23 11 13.73 9.35 14 23 11 15.37 4.10 11 24 11 -11.64 -22.75 12 24 11 -16.24 11.09 8 25 11 3.80 -0.56 9 25 11 18.89 11.02 10 25 11 -5.84 1.91 3 26 11 -7.94 2.16 4 26 11 9.31 -5.80 5 26 11 -11.83 -1.71 6 26 11 1.43 2.90 7 26 11 6.28 4.98 18 18 12 0.17 -0.34 17 19 12 -1.13 6.95 15 20 12 -4.28 -5.47 16 20 12 -0.05 -18.36 14 21 12 7.68 -2.94 15 21 12 -8.90 -11.44 12 22 12 4.91 0.76 13 22 12 -16.11 -1.18 10 23 12 -2.03 -5.32 11 23 12 14.34 17.10 7 24 12 -7.66 4.26 8 24 12 -2.59 -14.14 9 24 12 6.96 2.65 0 25 12 1.45 24.35 1 25 12 -4.36 2.42 2 25 12 -10.26 -1.22 3 25 12 5.14 0.21 4 25 12 -10.80 -7.52 5 25 12 3.17 -7.47 6 25 12 5.69 6.59 17 17 13 5.17 1.77 16 18 13 -4.02 -3.40 15 19 13 -2.11 -0.89 13 20 13 2.57 -0.18 14 20 13 18.67 -4.33 11 21 13 -0.16 -0.79 12 21 13 -5.44 0.23 9 22 13 -3.22 5.90 10 22 13 -16.37 -14.50 6 23 13 -14.13 -5.25 7 23 13 9.00 -8.76 8 23 13 -4.71 -0.93 0 24 13 0.25 -5.27 1 24 13 -13.45 -0.14 2 24 13 11.55 -5.66 3 24 13 -18.31 -7.25 4 24 13 -7.69 5.35 16 16 14 -13.98 0.82 15 17 14 9.05 -1.48 13 18 14 7.64 -12.78 14 18 14 -2.88 -9.16 12 19 14 2.97 14.57 10 20 14 -11.24 4.18 11 20 14 14.25 8.80 7 21 14 19.15 -18.14 8 21 14 -1.69 13.27 9 21 14 10.77 12.04 2 22 14 9.93 -8.56 3 22 14 -2.71 12.53 4 22 14 4.76 12.89 5 22 14 -2.09 14.18 6 22 14 -7.39 22.45 14 15 15 0.40 -0.33 13 16 15 3.52 -0.57 12 17 15 -0.45 7.11 10 18 15 5.39 -14.32 11 18 15 -2.13 -0.53 8 19 15 3.30 -2.92 9 19 15 12.19 -4.96 4 20 15 12.26 -8.69 5 20 15 -0.65 1.11 6 20 15 9.58 2.83 0 21 15 -6.26 0.78 1 21 15 -3.17 19.81 2 21 15 2.06 4.27 13 13 16 -14.35 -0.65 12 14 16 -3.20 -9.03 11 15 16 -4.06 2.86 9 16 16 -23.41 12.54 10 16 16 19.56 -15.96 7 17 16 13.69 -9.00 8 17 16 0.16 3.45 3 18 16 2.55 5.38 4 18 16 10.65 7.79 5 18 16 3.57 1.03 6 18 16 -7.12 -10.56 0 19 16 -0.61 7.80 1 19 16 2.13 -8.29 11 12 17 9.40 6.48 9 13 17 12.94 -9.49 10 13 17 -1.43 -0.94 7 14 17 -1.44 -1.66 8 14 17 -12.62 -12.21 5 15 17 -17.69 -14.60 6 15 17 3.55 19.25 7 15 17 6.28 -13.43 0 16 17 1.34 7.47 1 16 17 -17.23 -6.03 2 16 17 -3.13 -4.24 3 16 17 6.27 -5.80 4 16 17 10.05 10.97 9 9 18 -21.07 -0.38 8 10 18 -2.53 0.20 6 11 18 -9.32 -4.20 7 11 18 -7.46 -16.98 3 12 18 -3.39 7.94 4 12 18 -10.46 -11.72 5 12 18 -12.26 -3.78 0 13 18 -1.01 4.20 1 13 18 0.40 -7.47 2 13 18 17.30 6.24 3 13 18 0.93 -18.50 5 6 19 -2.19 -2.01 6 6 19 2.02 -0.57 3 7 19 14.01 3.10 4 7 19 3.02 3.77 5 7 19 4.41 -15.83 0 8 19 -0.62 -3.42 1 8 19 -4.33 -4.00 2 8 19 12.65 -17.08 3 8 19 -4.99 -16.18 0 0 0 0.00 0.00 # SQUEEZE RESULTS (Version = 90522) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.005 0.006 0.310 21960 7435 ' ' # Missing Reflections Below sin(th)/lambda = 0.25 loop_ _platon_missing_refln_index_h _platon_missing_refln_index_k _platon_missing_refln_index_l _platon_missing_refln_theta 1 1 0 0.705 0 2 0 0.998 1 2 0 1.115 2 2 0 1.411 1 3 0 1.578 2 3 0 1.799 3 3 0 2.117 0 4 0 1.996 1 4 0 2.057 2 4 0 2.231 0 1 1 0.960 1 1 1 1.082 0 2 1 1.292 1 2 1 1.385 2 2 1 1.632 0 3 1 1.707 1 3 1 1.778 2 3 1 1.977 3 3 1 2.270 0 4 1 2.158 1 4 1 2.215 0 0 2 1.641 0 1 2 1.715 1 1 2 1.786 0 2 2 1.921 1 2 2 1.984 2 2 2 2.164 0 3 2 2.221 1 3 2 2.277 2 2 3 2.838 _platon_squeeze_void_probe_radius 1.20 _platon_squeeze_details ) TITL shelx P 42 21 2 R = 0.23 CELL 40.8200 40.8200 24.8200 90.00 90.00 90.00 SPGR P42212 # Solvent Accessible Volume = 21986 # Electrons Found in S.A.V. = 7254 # Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others C101 0.495 0.390 0.393 ! 5.12 eA-3 C102 0.792 0.913 0.628 ! 4.45 eA-3 C103 0.734 0.931 0.956 ! 3.28 eA-3 Q104 0.865 0.790 0.169 ! 3.12 eA-3 Q105 0.654 0.866 0.599 ! 2.86 eA-3 C106 0.139 0.468 0.945 ! 2.81 eA-3 C107 0.999 0.500 0.648 ! 2.71 eA-3 C108 0.245 0.507 0.309 ! 2.64 eA-3 C109 0.315 0.791 0.351 ! 2.63 eA-3 C110 0.903 0.040 0.886 ! 2.51 eA-3 C111 0.341 0.693 0.360 ! 2.40 eA-3 C112 0.057 0.304 0.234 ! 2.37 eA-3 C113 0.303 0.054 0.815 ! 2.37 eA-3 Q114 0.617 0.383 0.500 ! 2.28 eA-3 C115 0.706 0.367 0.596 ! 2.25 eA-3 C116 0.915 0.626 0.727 ! 2.24 eA-3 C117 0.147 0.797 0.426 ! 2.22 eA-3 C118 0.305 0.547 0.059 ! 2.16 eA-3 C119 0.309 0.538 0.074 ! 2.10 eA-3 C120 0.670 0.524 0.233 ! 2.08 eA-3 C121 0.928 0.875 0.546 ! 2.08 eA-3 C122 0.628 0.945 0.652 ! 2.06 eA-3 C123 0.926 0.861 0.531 ! 2.03 eA-3 C124 0.250 0.093 0.001 ! 2.02 eA-3 C125 0.674 0.009 0.716 ! 2.02 eA-3 C126 0.046 0.086 0.295 ! 2.01 eA-3 C127 0.447 0.571 0.147 ! 1.99 eA-3 Q128 0.618 0.048 0.958 ! 1.98 eA-3 C129 0.464 0.911 0.154 ! 1.93 eA-3 C130 0.989 0.352 0.407 ! 1.90 eA-3 C131 0.483 0.896 0.451 ! 1.89 eA-3 C132 0.350 0.320 0.226 ! 1.89 eA-3 C133 0.914 0.086 0.499 ! 1.88 eA-3 C134 0.640 0.659 0.217 ! 1.87 eA-3 C135 0.089 0.523 0.776 ! 1.87 eA-3 C136 0.647 0.639 0.777 ! 1.85 eA-3 C137 0.164 0.869 0.251 ! 1.84 eA-3 C138 0.881 0.773 0.038 ! 1.81 eA-3 C139 0.376 0.282 0.227 ! 1.79 eA-3 C140 0.320 0.742 0.342 ! 1.79 eA-3 Q141 0.114 0.844 0.219 ! 1.78 eA-3 Q142 0.242 0.789 0.176 ! 1.76 eA-3 C143 0.938 0.735 0.939 ! 1.74 eA-3 C144 0.152 0.546 0.268 ! 1.73 eA-3 Q145 0.337 0.963 0.483 ! 1.71 eA-3 C146 0.615 0.507 0.063 ! 1.69 eA-3 C147 0.335 0.500 0.810 ! 1.69 eA-3 C148 0.231 0.687 0.594 ! 1.66 eA-3 Q149 0.993 0.852 0.711 ! 1.66 eA-3 C150 0.551 0.963 0.275 ! 1.64 eA-3 C151 0.999 0.015 0.773 ! 1.64 eA-3 C152 0.158 0.546 0.634 ! 1.63 eA-3 Q153 0.940 0.931 0.273 ! 1.62 eA-3 Q154 0.502 0.639 0.783 ! 1.61 eA-3 C155 0.025 0.515 0.792 ! 1.57 eA-3 C156 0.849 0.984 0.309 ! 1.56 eA-3 C157 0.052 0.203 0.513 ! 1.55 eA-3 Q158 0.551 0.117 0.210 ! 1.55 eA-3 C159 0.999 0.005 0.171 ! 1.52 eA-3 C160 0.429 0.837 0.604 ! 1.51 eA-3 C161 0.516 0.158 0.404 ! 1.51 eA-3 C162 0.126 0.967 0.498 ! 1.50 eA-3 Q163 0.845 0.663 0.008 ! 1.50 eA-3 Q164 0.791 0.179 0.516 ! 1.50 eA-3 C165 0.370 0.319 0.058 ! 1.50 eA-3 C166 0.820 0.140 0.536 ! 1.49 eA-3 C167 0.400 0.625 0.073 ! 1.47 eA-3 C168 0.430 0.742 0.324 ! 1.46 eA-3 C169 0.174 0.062 0.527 ! 1.46 eA-3 C170 0.508 0.061 0.403 ! 1.46 eA-3 C171 0.093 0.579 0.246 ! 1.46 eA-3 C172 0.104 0.578 0.273 ! 1.45 eA-3 C173 0.399 0.241 0.197 ! 1.44 eA-3 C174 0.747 0.430 0.690 ! 1.44 eA-3 C175 0.125 0.485 0.473 ! 1.44 eA-3 C176 0.656 0.928 0.285 ! 1.43 eA-3 C177 0.853 0.163 0.478 ! 1.41 eA-3 C178 0.299 0.829 0.536 ! 1.41 eA-3 C179 0.960 0.163 0.426 ! 1.39 eA-3 C180 0.481 0.797 0.645 ! 1.39 eA-3 C181 0.825 0.772 0.201 ! 1.38 eA-3 C182 0.412 0.398 0.113 ! 1.38 eA-3 C183 0.018 0.845 0.509 ! 1.37 eA-3 C184 0.326 0.103 0.031 ! 1.37 eA-3 C185 0.888 0.469 0.698 ! 1.37 eA-3 C186 0.463 0.944 0.553 ! 1.36 eA-3 C187 0.951 0.540 0.388 ! 1.36 eA-3 C188 0.583 0.092 0.774 ! 1.35 eA-3 C189 0.903 0.118 0.321 ! 1.35 eA-3 C190 0.241 0.100 0.850 ! 1.35 eA-3 C191 0.404 0.531 0.854 ! 1.34 eA-3 C192 0.863 0.952 0.521 ! 1.34 eA-3 C193 0.111 0.579 0.174 ! 1.33 eA-3 C194 0.070 0.539 0.499 ! 1.33 eA-3 C195 0.893 0.561 0.704 ! 1.32 eA-3 C196 0.905 0.093 0.446 ! 1.32 eA-3 Q197 0.358 0.961 0.239 ! 1.31 eA-3 C198 0.409 0.436 0.780 ! 1.31 eA-3 C199 0.025 0.940 0.743 ! 1.31 eA-3 ) ; _shelx_fab_checksum 5933 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y+1/2, x+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' '-x, -y, z' 'y, x, -z' '-y, -x, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd -0.20894(7) 0.24474(8) -0.17209(14) 0.0989(12) Uani 1 1 d D . . . . Pd2 Pd 0.11725(6) 0.11725(6) 0.000000 0.0629(12) Uani 1 2 d S TU P . . Pd3 Pd 0.31519(11) 0.09098(9) 0.48861(17) 0.1540(19) Uani 1 1 d D . . . . N1 N -0.1956(5) 0.2577(5) -0.0964(7) 0.090(6) Uani 1 1 d G U . . . C1 C -0.2199(4) 0.2708(5) -0.0636(9) 0.089(7) Uani 1 1 d G U . . . H1 H -0.241573 0.273236 -0.076988 0.106 Uiso 1 1 calc R U . . . C2 C -0.2125(5) 0.2803(5) -0.0112(8) 0.088(7) Uani 1 1 d G U . . . H2 H -0.229101 0.289262 0.011192 0.106 Uiso 1 1 calc R U . . . C3 C -0.1808(6) 0.2767(6) 0.0083(7) 0.093(6) Uani 1 1 d G U . . . H3 H -0.175728 0.283249 0.044140 0.111 Uiso 1 1 calc R U . . . C4 C -0.1565(4) 0.2637(6) -0.0245(10) 0.094(6) Uani 1 1 d DG U . . . C5 C -0.1639(5) 0.2541(5) -0.0768(9) 0.090(6) Uani 1 1 d G U . . . H5 H -0.147298 0.245183 -0.099272 0.108 Uiso 1 1 calc R U . . . C6 C -0.1215(7) 0.2584(9) -0.0101(13) 0.098(6) Uani 1 1 d D U . . . O1 O -0.1174(6) 0.2654(6) 0.0364(11) 0.111(7) Uani 1 1 d D U . . . O2 O -0.1046(6) 0.2402(6) -0.0452(10) 0.097(6) Uani 1 1 d D U . . . C7 C -0.0759(5) 0.2290(6) -0.0266(10) 0.096(6) Uani 1 1 d G U . . . C8 C -0.0762(5) 0.2037(6) 0.0110(10) 0.090(6) Uani 1 1 d G U . . . H8 H -0.096449 0.195164 0.023523 0.108 Uiso 1 1 calc R U . . . C9 C -0.0469(6) 0.1910(5) 0.0301(9) 0.093(6) Uani 1 1 d G U . . . H9 H -0.047038 0.173729 0.055805 0.112 Uiso 1 1 calc R U . . . C10 C -0.0172(5) 0.2035(6) 0.0117(10) 0.096(6) Uani 1 1 d G U . . . C11 C -0.0170(5) 0.2288(6) -0.0258(10) 0.100(7) Uani 1 1 d G U . . . H11 H 0.003298 0.237327 -0.038402 0.120 Uiso 1 1 calc R U . . . C12 C -0.0463(6) 0.2415(5) -0.0450(9) 0.099(6) Uani 1 1 d G U . . . H12 H -0.046113 0.258762 -0.070685 0.119 Uiso 1 1 calc R U . . . O3 O 0.0122(5) 0.1932(6) 0.0234(10) 0.096(5) Uani 1 1 d D U . . . O4 O 0.0058(7) 0.2018(7) 0.1142(11) 0.124(8) Uani 1 1 d D U . . . C13 C 0.0200(8) 0.1936(9) 0.0742(13) 0.103(6) Uani 1 1 d D U . . . N5 N 0.0945(5) 0.1407(5) 0.0602(8) 0.091(6) Uani 1 1 d G U . . . C14 C 0.0671(6) 0.1595(6) 0.0480(7) 0.091(6) Uani 1 1 d G U . . . H14 H 0.059966 0.161408 0.011663 0.110 Uiso 1 1 calc R U . . . C15 C 0.0502(5) 0.1754(5) 0.0888(11) 0.098(6) Uani 1 1 d DG U . . . C16 C 0.0606(6) 0.1726(6) 0.1419(9) 0.099(6) Uani 1 1 d G U . . . H16 H 0.049027 0.183490 0.169879 0.119 Uiso 1 1 calc R U . . . C17 C 0.0880(6) 0.1538(6) 0.1542(7) 0.099(6) Uani 1 1 d DG U . . . C18 C 0.1050(4) 0.1378(5) 0.1133(10) 0.093(6) Uani 1 1 d G U . . . H18 H 0.123677 0.124960 0.121650 0.111 Uiso 1 1 calc R U . . . C19 C 0.1031(8) 0.1524(10) 0.2084(12) 0.112(6) Uani 1 1 d D U . . . O5 O 0.0866(7) 0.1597(7) 0.2475(12) 0.132(8) Uani 1 1 d D U . . . O6 O 0.1305(6) 0.1335(6) 0.2046(10) 0.110(6) Uani 1 1 d D U . . . C20 C 0.1434(6) 0.1332(7) 0.2582(9) 0.113(6) Uani 1 1 d G U . . . C21 C 0.1454(6) 0.1034(6) 0.2851(11) 0.117(7) Uani 1 1 d G U . . . H21 H 0.132463 0.085399 0.273690 0.140 Uiso 1 1 calc R U . . . C22 C 0.1664(7) 0.1001(5) 0.3289(11) 0.114(7) Uani 1 1 d G U . . . H22 H 0.167824 0.079706 0.347314 0.137 Uiso 1 1 calc R U . . . C23 C 0.1854(6) 0.1264(7) 0.3456(9) 0.114(6) Uani 1 1 d G U . . . C24 C 0.1833(6) 0.1562(6) 0.3187(11) 0.113(7) Uani 1 1 d G U . . . H24 H 0.196270 0.174257 0.330127 0.136 Uiso 1 1 calc R U . . . C25 C 0.1623(7) 0.1596(5) 0.2749(11) 0.112(7) Uani 1 1 d G U . . . H25 H 0.160908 0.179950 0.256504 0.135 Uiso 1 1 calc R U . . . O7 O 0.2071(6) 0.1248(6) 0.3839(11) 0.117(6) Uani 1 1 d D U . . . O8 O 0.1691(7) 0.1479(6) 0.4401(11) 0.118(8) Uani 1 1 d D U . . . C26 C 0.1930(8) 0.1318(10) 0.4316(13) 0.116(6) Uani 1 1 d D U . . . N8 N 0.2743(4) 0.1181(5) 0.5020(11) 0.115(7) Uani 1 1 d DG U . . . C27 C 0.2496(6) 0.1173(5) 0.4634(8) 0.110(7) Uani 1 1 d G U . . . H27 H 0.252315 0.104698 0.431556 0.132 Uiso 1 1 calc R U . . . C28 C 0.2209(5) 0.1349(6) 0.4716(10) 0.111(6) Uani 1 1 d DG U . . . C29 C 0.2169(4) 0.1533(6) 0.5183(11) 0.109(7) Uani 1 1 d G U . . . H29 H 0.197222 0.165333 0.523825 0.131 Uiso 1 1 calc R U . . . C30 C 0.2416(6) 0.1541(5) 0.5568(8) 0.110(7) Uani 1 1 d G U . . . H30 H 0.238823 0.166670 0.588662 0.132 Uiso 1 1 calc R U . . . C31 C 0.2703(5) 0.1365(6) 0.5486(9) 0.115(7) Uani 1 1 d G U . . . H31 H 0.287170 0.137021 0.574947 0.138 Uiso 1 1 calc R U . . . N2 N -0.2120(5) 0.1961(4) -0.1520(8) 0.084(6) Uani 1 1 d G U . . . C32 C -0.2420(4) 0.1801(5) -0.1483(9) 0.086(6) Uani 1 1 d G U . . . H32 H -0.261787 0.192021 -0.152999 0.103 Uiso 1 1 calc R U . . . C33 C -0.2430(4) 0.1467(5) -0.1375(9) 0.087(6) Uani 1 1 d G U . . . H33 H -0.263489 0.135783 -0.134949 0.104 Uiso 1 1 calc R U . . . C34 C -0.2140(6) 0.1293(4) -0.1306(9) 0.086(6) Uani 1 1 d G U . . . H34 H -0.214736 0.106479 -0.123265 0.103 Uiso 1 1 calc R U . . . C35 C -0.1841(5) 0.1453(5) -0.1344(9) 0.087(6) Uani 1 1 d DG U . . . C36 C -0.1831(4) 0.1787(5) -0.1451(9) 0.086(6) Uani 1 1 d G U . . . H36 H -0.162579 0.189650 -0.147680 0.104 Uiso 1 1 calc R U . . . O9 O -0.1540(5) 0.0995(6) -0.1081(11) 0.102(7) Uani 1 1 d D U . . . O10 O -0.1279(5) 0.1476(5) -0.1302(9) 0.087(5) Uani 1 1 d D U . . . C37 C -0.1530(7) 0.1287(8) -0.1160(15) 0.092(6) Uani 1 1 d D U . . . C38 C -0.0988(4) 0.1354(5) -0.1124(10) 0.083(6) Uani 1 1 d G U . . . C39 C -0.0762(6) 0.1246(5) -0.1503(7) 0.081(6) Uani 1 1 d G U . . . H39 H -0.081365 0.125537 -0.187593 0.097 Uiso 1 1 calc R U . . . C40 C -0.0460(5) 0.1126(5) -0.1336(9) 0.083(6) Uani 1 1 d G U . . . H40 H -0.030539 0.105234 -0.159556 0.100 Uiso 1 1 calc R U . . . C41 C -0.0385(4) 0.1113(5) -0.0791(10) 0.079(5) Uani 1 1 d G U . . . C42 C -0.0611(6) 0.1220(5) -0.0411(7) 0.081(6) Uani 1 1 d G U . . . H42 H -0.055935 0.121123 -0.003842 0.097 Uiso 1 1 calc R U . . . C43 C -0.0913(5) 0.1341(5) -0.0578(9) 0.080(6) Uani 1 1 d G U . . . H43 H -0.106761 0.141427 -0.031878 0.096 Uiso 1 1 calc R U . . . O11 O -0.0048(5) 0.1045(5) -0.0580(9) 0.078(5) Uani 1 1 d D U . . . O12 O -0.0212(5) 0.0497(5) -0.0539(10) 0.088(7) Uani 1 1 d D U . . . C44 C -0.0015(7) 0.0717(7) -0.0485(14) 0.075(6) Uani 1 1 d D U . . . N6 N 0.0843(5) 0.0843(5) 0.000000 0.064(6) Uani 1 2 d DS TU P . . C45 C 0.0564(6) 0.0891(6) -0.0264(11) 0.061(6) Uani 1 1 d D U . . . H45 H 0.053423 0.108523 -0.047010 0.073 Uiso 1 1 calc R U . . . C46 C 0.0314(6) 0.0660(6) -0.0242(12) 0.073(6) Uani 1 1 d D U . . . C47 C 0.0365(6) 0.0365(6) 0.000000 0.078(8) Uani 1 2 d DS TU P . . H47 H 0.020081 0.020080 -0.000001 0.093 Uiso 1 2 calc R U P . . N7 N 0.1526(6) 0.1526(6) 0.000000 0.095(8) Uani 1 2 d DS TU P . . C48 C 0.1766(8) 0.1520(8) 0.0351(13) 0.097(7) Uani 1 1 d D U . . . H48 H 0.177890 0.134155 0.059482 0.117 Uiso 1 1 calc R U . . . C49 C 0.2003(8) 0.1765(8) 0.0381(13) 0.107(7) Uani 1 1 d D U . . . C50 C 0.2009(7) 0.2009(7) 0.000000 0.110(9) Uani 1 2 d DS TU P . . H50 H 0.217364 0.217363 -0.000002 0.132 Uiso 1 2 calc R U P . . C51 C 0.2266(9) 0.1734(9) 0.0804(15) 0.115(7) Uani 1 1 d D U . . . O13 O 0.2462(6) 0.1945(7) 0.0881(11) 0.121(8) Uani 1 1 d D U . . . O14 O 0.2239(7) 0.1475(7) 0.1103(11) 0.119(6) Uani 1 1 d D U . . . C52 C 0.2442(7) 0.1467(7) 0.1526(10) 0.121(6) Uani 1 1 d G U . . . C53 C 0.2715(8) 0.1264(7) 0.1547(10) 0.129(7) Uani 1 1 d G U . . . H53 H 0.278132 0.114566 0.123553 0.155 Uiso 1 1 calc R U . . . C54 C 0.2891(6) 0.1234(7) 0.2024(13) 0.130(7) Uani 1 1 d G U . . . H54 H 0.307807 0.109515 0.203801 0.155 Uiso 1 1 calc R U . . . C55 C 0.2794(7) 0.1407(7) 0.2479(10) 0.126(6) Uani 1 1 d G U . . . C56 C 0.2521(7) 0.1609(7) 0.2458(10) 0.120(7) Uani 1 1 d G U . . . H56 H 0.245482 0.172737 0.276935 0.144 Uiso 1 1 calc R U . . . C57 C 0.2345(6) 0.1639(6) 0.1981(13) 0.120(7) Uani 1 1 d G U . . . H57 H 0.215806 0.177788 0.196687 0.144 Uiso 1 1 calc R U . . . C58 C 0.3200(10) 0.1591(10) 0.3009(13) 0.128(7) Uani 1 1 d D U . . . O15 O 0.2980(7) 0.1356(7) 0.2937(12) 0.128(6) Uani 1 1 d D U . . . O16 O 0.3261(8) 0.1844(7) 0.2800(13) 0.144(9) Uani 1 1 d D U . . . N10 N 0.3341(7) 0.1261(5) 0.4403(10) 0.133(7) Uani 1 1 d DG U . . . C59 C 0.3201(5) 0.1311(6) 0.3899(12) 0.130(7) Uani 1 1 d G U . . . H59 H 0.301503 0.118640 0.379320 0.156 Uiso 1 1 calc R U . . . C60 C 0.3333(7) 0.1542(7) 0.3550(8) 0.128(7) Uani 1 1 d DG U . . . C61 C 0.3605(7) 0.1724(5) 0.3705(10) 0.131(8) Uani 1 1 d G U . . . H61 H 0.369531 0.188173 0.346606 0.157 Uiso 1 1 calc R U . . . C62 C 0.3745(5) 0.1674(6) 0.4209(12) 0.132(8) Uani 1 1 d G U . . . H62 H 0.393107 0.179861 0.431463 0.158 Uiso 1 1 calc R U . . . C63 C 0.3613(7) 0.1443(7) 0.4558(8) 0.131(8) Uani 1 1 d G U . . . H63 H 0.370882 0.140939 0.490249 0.157 Uiso 1 1 calc R U . . . N9 N 0.3548(6) 0.0613(8) 0.4838(15) 0.189(9) Uani 1 1 d DG U . . . C64 C 0.3839(9) 0.0668(7) 0.5115(12) 0.193(10) Uani 1 1 d G U . . . H64 H 0.384451 0.081991 0.540512 0.232 Uiso 1 1 calc R U . . . C65 C 0.4122(6) 0.0501(10) 0.4967(16) 0.198(10) Uani 1 1 d G U . . . H65 H 0.432051 0.053861 0.515618 0.237 Uiso 1 1 calc R U . . . C66 C 0.4113(7) 0.0279(9) 0.4542(17) 0.196(9) Uani 1 1 d G U . . . H66 H 0.430672 0.016497 0.444142 0.235 Uiso 1 1 calc R U . . . C67 C 0.3823(11) 0.0224(8) 0.4266(13) 0.197(8) Uani 1 1 d DG U . . . C68 C 0.3540(7) 0.0391(9) 0.4414(15) 0.192(9) Uani 1 1 d G U . . . H68 H 0.334094 0.035391 0.422454 0.231 Uiso 1 1 calc R U . . . C69 C 0.3781(12) -0.0036(12) 0.386(2) 0.205(8) Uani 1 1 d D U . . . N4 N -0.2097(8) 0.2925(3) -0.1935(11) 0.139(7) Uani 1 1 d DG U . . . C70 C -0.2367(6) 0.3128(6) -0.1879(11) 0.141(8) Uani 1 1 d G U . . . H70 H -0.256976 0.304147 -0.175587 0.169 Uiso 1 1 calc R U . . . C71 C -0.2342(7) 0.3459(6) -0.2004(12) 0.148(8) Uani 1 1 d G U . . . H71 H -0.252711 0.359860 -0.196646 0.177 Uiso 1 1 calc R U . . . C72 C -0.2046(9) 0.3587(3) -0.2185(13) 0.155(8) Uani 1 1 d G U . . . H72 H -0.202862 0.381284 -0.227074 0.186 Uiso 1 1 calc R U . . . C73 C -0.1775(7) 0.3383(7) -0.2241(12) 0.158(8) Uani 1 1 d DG U . . . C74 C -0.1800(6) 0.3052(7) -0.2116(11) 0.147(8) Uani 1 1 d G U . . . H74 H -0.161543 0.291282 -0.215385 0.177 Uiso 1 1 calc R U . . . N3 N -0.2208(7) 0.2326(6) -0.2480(8) 0.124(7) Uani 1 1 d G U . . . C75 C -0.1950(5) 0.2316(7) -0.2845(11) 0.134(7) Uani 1 1 d G U . . . H75 H -0.173393 0.236776 -0.273026 0.161 Uiso 1 1 calc R U . . . C76 C -0.2008(6) 0.2229(7) -0.3379(10) 0.146(7) Uani 1 1 d DG U . . . C77 C -0.2323(7) 0.2153(7) -0.3547(8) 0.138(8) Uani 1 1 d G U . . . H77 H -0.236277 0.209386 -0.391115 0.166 Uiso 1 1 calc R U . . . C78 C -0.2581(5) 0.2163(7) -0.3181(11) 0.131(8) Uani 1 1 d G U . . . H78 H -0.279697 0.211081 -0.329613 0.157 Uiso 1 1 calc R U . . . C79 C -0.2523(6) 0.2249(7) -0.2648(10) 0.125(8) Uani 1 1 d G U . . . H79 H -0.269965 0.225624 -0.239817 0.150 Uiso 1 1 calc R U . . . N11 N 0.3003(8) 0.0548(7) 0.5392(15) 0.197(9) Uani 1 1 d DG U . . . C80 C 0.2836(10) 0.0301(10) 0.5123(9) 0.200(10) Uani 1 1 d G U . . . H80 H 0.283118 0.029784 0.474028 0.240 Uiso 1 1 calc R U . . . C81 C 0.2675(9) 0.0058(7) 0.5414(16) 0.203(9) Uani 1 1 d DG U . . . C82 C 0.2682(8) 0.0063(7) 0.5974(16) 0.202(10) Uani 1 1 d G U . . . H82 H 0.257179 -0.010269 0.617254 0.243 Uiso 1 1 calc R U . . . C83 C 0.2849(9) 0.0310(9) 0.6243(9) 0.204(10) Uani 1 1 d G U . . . H83 H 0.285365 0.031358 0.662567 0.244 Uiso 1 1 calc R U . . . C84 C 0.3010(8) 0.0553(7) 0.5952(16) 0.202(10) Uani 1 1 d G U . . . H84 H 0.312428 0.072198 0.613611 0.243 Uiso 1 1 calc R U . . . C85 C 0.2568(14) -0.0248(8) 0.5164(15) 0.207(9) Uani 1 1 d D U . . . O17 O 0.2621(10) -0.0226(9) 0.4623(12) 0.208(10) Uani 1 1 d D U . . . O18 O 0.2602(11) -0.0507(8) 0.5404(14) 0.220(12) Uani 1 1 d D U . . . C86 C -0.1461(9) 0.3464(12) -0.2509(19) 0.174(8) Uani 1 1 d D U . . . O19 O -0.1535(9) 0.3654(9) -0.2953(13) 0.184(9) Uani 1 1 d D U . . . O20 O -0.1246(9) 0.3258(8) -0.2551(16) 0.178(10) Uani 1 1 d D U . . . C87 C -0.1744(7) 0.2313(12) -0.3766(13) 0.160(7) Uani 1 1 d D U . . . O21 O -0.1439(6) 0.2295(8) -0.3514(11) 0.166(7) Uani 1 1 d D U . . . O22 O -0.1776(7) 0.2231(9) -0.4231(10) 0.177(10) Uani 1 1 d D U . . . C88 C -0.1103(6) 0.2676(7) -0.3678(10) 0.172(9) Uani 1 1 d G U . . . H88 H -0.129258 0.267497 -0.345669 0.207 Uiso 1 1 calc R U . . . C89 C -0.0945(8) 0.2970(6) -0.3792(12) 0.172(9) Uani 1 1 d G U . . . H89 H -0.102710 0.316955 -0.364794 0.206 Uiso 1 1 calc R U . . . C90 C -0.0667(7) 0.2972(7) -0.4116(13) 0.172(9) Uani 1 1 d G U . . . H90 H -0.055971 0.317286 -0.419386 0.207 Uiso 1 1 calc R U . . . C91 C -0.0548(6) 0.2680(7) -0.4327(11) 0.173(9) Uani 1 1 d G U . . . C92 C -0.0705(4) 0.2386(6) -0.4213(7) 0.173(8) Uani 1 1 d G U . . . C93 C -0.0983(4) 0.2384(6) -0.3889(7) 0.172(8) Uani 1 1 d G U . . . C94 C -0.1141(5) 0.2091(7) -0.3775(11) 0.173(7) Uani 1 1 d DG U . . . C95 C -0.1021(7) 0.1799(6) -0.3986(12) 0.177(9) Uani 1 1 d G U . . . H95 H -0.112845 0.159809 -0.390844 0.212 Uiso 1 1 calc R U . . . C96 C -0.0743(7) 0.1801(7) -0.4310(11) 0.178(9) Uani 1 1 d G U . . . H96 H -0.066107 0.160139 -0.445437 0.214 Uiso 1 1 calc R U . . . C97 C -0.0585(6) 0.2095(7) -0.4424(10) 0.177(9) Uani 1 1 d G U . . . H97 H -0.039558 0.209595 -0.464562 0.212 Uiso 1 1 calc R U . . . C98 C 0.3883(8) -0.0740(9) 0.4136(12) 0.233(10) Uani 1 1 d G U . . . H98 H 0.391222 -0.055974 0.437255 0.280 Uiso 1 1 calc R U . . . C99 C 0.3768(8) -0.1037(11) 0.4334(14) 0.236(11) Uani 1 1 d G U . . . H99 H 0.371852 -0.105959 0.470658 0.284 Uiso 1 1 calc R U . . . C100 C 0.3725(8) -0.1301(9) 0.3988(18) 0.236(11) Uani 1 1 d G U . . . H100 H 0.364626 -0.150428 0.412352 0.283 Uiso 1 1 calc R U . . . C101 C 0.3797(8) -0.1269(6) 0.3443(17) 0.234(11) Uani 1 1 d G U . . . C102 C 0.3912(6) -0.0972(6) 0.3245(12) 0.233(10) Uani 1 1 d G U . . . C103 C 0.3955(6) -0.0708(6) 0.3591(12) 0.229(9) Uani 1 1 d G U . . . C104 C 0.4070(8) -0.0411(6) 0.3393(17) 0.226(9) Uani 1 1 d G U . . . C105 C 0.4142(8) -0.0378(9) 0.2848(18) 0.230(10) Uani 1 1 d G U . . . H105 H 0.422084 -0.017488 0.271230 0.277 Uiso 1 1 calc R U . . . C106 C 0.4099(8) -0.0642(11) 0.2502(14) 0.233(10) Uani 1 1 d G U . . . H106 H 0.414858 -0.061956 0.212923 0.280 Uiso 1 1 calc R U . . . C107 C 0.3984(8) -0.0939(9) 0.2700(12) 0.231(10) Uani 1 1 d G U . . . H107 H 0.395489 -0.111942 0.246324 0.278 Uiso 1 1 calc R U . . . O23 O 0.3507(10) -0.0115(10) 0.3754(17) 0.208(11) Uani 1 1 d D U . . . O24 O 0.4032(10) -0.0242(8) 0.3890(17) 0.212(8) Uani 1 1 d D U . . . S1 S 0.2569(4) 0.3993(4) 0.3047(8) 0.190(6) Uani 1 1 d D U . . . O40 O 0.2628(8) 0.3643(6) 0.3002(14) 0.161(10) Uani 1 1 d D U . . . C108 C 0.2926(10) 0.4159(11) 0.332(2) 0.177(13) Uani 1 1 d D U . . . H10A H 0.289959 0.439641 0.335425 0.266 Uiso 1 1 calc R U . . . H10B H 0.296834 0.406127 0.366918 0.266 Uiso 1 1 calc R U . . . H10C H 0.311005 0.411293 0.307392 0.266 Uiso 1 1 calc R U . . . C109 C 0.2510(14) 0.4114(12) 0.2377(14) 0.184(13) Uani 1 1 d D U . . . H10D H 0.246777 0.435065 0.236432 0.277 Uiso 1 1 calc R U . . . H10E H 0.270675 0.406420 0.216604 0.277 Uiso 1 1 calc R U . . . H10F H 0.232224 0.399663 0.222487 0.277 Uiso 1 1 calc R U . . . S2 S 0.1851(3) 0.0601(3) 0.1027(6) 0.139(4) Uani 1 1 d D U . . . O41 O 0.1576(6) 0.0792(6) 0.0761(12) 0.135(8) Uani 1 1 d D U . . . C110 C 0.1695(10) 0.0207(7) 0.1125(18) 0.133(11) Uani 1 1 d D U . . . H11A H 0.186221 0.006974 0.129684 0.200 Uiso 1 1 calc R U . . . H11B H 0.150140 0.021850 0.135801 0.200 Uiso 1 1 calc R U . . . H11C H 0.163407 0.011198 0.077701 0.200 Uiso 1 1 calc R U . . . C111 C 0.1903(11) 0.0775(9) 0.1677(12) 0.135(11) Uani 1 1 d D U . . . H11D H 0.207944 0.066021 0.186754 0.202 Uiso 1 1 calc R U . . . H11E H 0.196033 0.100748 0.164134 0.202 Uiso 1 1 calc R U . . . H11F H 0.169897 0.075440 0.188162 0.202 Uiso 1 1 calc R U . . . S3 S 0.2767(5) 0.0456(4) 0.3364(8) 0.193(6) Uani 1 1 d D U . . . O42 O 0.2799(9) 0.0590(8) 0.3914(12) 0.175(10) Uani 1 1 d D U . . . C112 C 0.2709(13) 0.0034(6) 0.330(2) 0.191(14) Uani 1 1 d D U . . . H12A H 0.269159 -0.002496 0.292298 0.287 Uiso 1 1 calc R U . . . H12B H 0.289585 -0.008100 0.346566 0.287 Uiso 1 1 calc R U . . . H12C H 0.250758 -0.002925 0.349238 0.287 Uiso 1 1 calc R U . . . C113 C 0.2412(11) 0.0606(10) 0.303(2) 0.189(14) Uani 1 1 d D U . . . H12D H 0.240058 0.051137 0.266549 0.283 Uiso 1 1 calc R U . . . H12E H 0.221624 0.054455 0.323203 0.283 Uiso 1 1 calc R U . . . H12F H 0.242466 0.084539 0.300081 0.283 Uiso 1 1 calc R U . . . N12 N 0.3218(7) 0.3218(7) 0.500000 0.251(12) Uani 1 2 d DS TU P . . O25 O 0.2999(6) 0.2999(6) 0.500000 0.244(15) Uani 1 2 d DS TU P . . O26 O 0.3131(11) 0.3477(8) 0.475(2) 0.251(13) Uani 1 1 d D U . . . O27 O 0.3496(7) 0.3110(11) 0.483(2) 0.254(13) Uani 1 1 d D U . . . N13 N 0.4409(12) 0.2303(11) 0.3674(18) 0.285(16) Uani 1 1 d D U . . . O28 O 0.4248(12) 0.2095(12) 0.340(2) 0.300(17) Uani 1 1 d D U . . . O29 O 0.4562(12) 0.2500(10) 0.3388(19) 0.276(16) Uani 1 1 d D U . . . O30 O 0.4582(13) 0.2183(12) 0.4056(17) 0.285(17) Uani 1 1 d D U . . . N14 N 0.2482(7) 0.2015(8) 0.3862(12) 0.118(8) Uani 1 1 d D U . . . O31 O 0.2472(6) 0.2167(6) 0.3416(9) 0.117(8) Uani 1 1 d D U . . . O32 O 0.2726(6) 0.1851(7) 0.3988(11) 0.141(9) Uani 1 1 d D U . . . O33 O 0.2236(6) 0.2018(6) 0.4150(9) 0.115(8) Uani 1 1 d D U . . . N15 N 0.155(2) 0.413(2) 0.433(4) 0.65(4) Uani 1 1 d D U . . . O34 O 0.164(3) 0.3843(19) 0.423(6) 0.65(4) Uani 1 1 d D U . . . O35 O 0.165(3) 0.427(3) 0.474(4) 0.65(4) Uani 1 1 d D U . . . O36 O 0.128(2) 0.423(3) 0.413(5) 0.65(4) Uani 1 1 d D U . . . N16 N 0.0901(16) 0.0418(11) 0.174(2) 0.36(2) Uani 1 1 d D U . . . O37 O 0.0735(15) 0.0207(12) 0.151(2) 0.34(2) Uani 1 1 d D U . . . O38 O 0.0833(16) 0.0714(11) 0.166(3) 0.36(2) Uani 1 1 d D U . . . O39 O 0.0997(16) 0.0345(15) 0.221(2) 0.37(2) Uani 1 1 d D U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.072(2) 0.126(3) 0.099(3) -0.001(2) 0.0009(19) 0.0174(19) Pd2 0.0546(15) 0.0546(15) 0.080(3) 0.0083(16) -0.0083(16) 0.0008(19) Pd3 0.212(4) 0.103(3) 0.146(4) -0.029(3) -0.085(3) 0.027(3) N1 0.085(10) 0.096(10) 0.090(10) 0.000(9) 0.013(8) 0.017(9) C1 0.086(12) 0.092(13) 0.087(13) 0.006(12) 0.013(10) 0.024(11) C2 0.082(12) 0.095(13) 0.087(13) 0.008(12) 0.011(11) 0.022(12) C3 0.085(12) 0.103(13) 0.091(13) 0.002(12) 0.004(10) 0.025(12) C4 0.086(10) 0.102(12) 0.095(11) 0.006(11) 0.007(9) 0.021(10) C5 0.083(11) 0.095(12) 0.091(12) 0.011(11) 0.012(10) 0.015(11) C6 0.086(10) 0.104(12) 0.103(11) 0.003(10) -0.003(9) 0.019(10) O1 0.103(14) 0.115(15) 0.115(12) -0.015(12) -0.014(11) 0.010(13) O2 0.084(9) 0.103(10) 0.104(10) 0.002(8) -0.011(8) 0.022(8) C7 0.081(10) 0.099(12) 0.108(12) 0.000(10) -0.015(10) 0.017(10) C8 0.076(11) 0.085(13) 0.110(14) -0.006(10) -0.015(11) 0.018(11) C9 0.079(10) 0.092(13) 0.110(14) -0.008(11) -0.020(11) 0.018(11) C10 0.083(9) 0.096(12) 0.109(12) -0.007(10) -0.017(10) 0.015(10) C11 0.084(11) 0.103(13) 0.112(14) -0.001(11) -0.016(11) 0.019(11) C12 0.081(10) 0.104(13) 0.111(14) 0.004(11) -0.010(11) 0.020(11) O3 0.079(9) 0.102(9) 0.106(9) -0.005(9) -0.012(8) 0.013(8) O4 0.117(15) 0.135(16) 0.120(13) -0.010(13) 0.006(12) 0.012(13) C13 0.088(11) 0.113(12) 0.107(10) -0.005(11) -0.010(9) 0.014(10) N5 0.080(10) 0.093(10) 0.100(10) -0.001(9) -0.010(9) -0.006(8) C14 0.081(11) 0.097(12) 0.097(12) -0.007(11) -0.015(10) -0.002(10) C15 0.080(10) 0.111(12) 0.102(11) -0.006(11) -0.011(9) 0.005(9) C16 0.079(12) 0.117(13) 0.101(11) -0.008(12) -0.006(10) 0.013(10) C17 0.084(11) 0.108(12) 0.104(10) -0.009(11) -0.008(9) 0.012(9) C18 0.081(12) 0.098(12) 0.100(10) -0.007(11) -0.009(10) 0.006(10) C19 0.108(11) 0.119(12) 0.107(10) -0.006(11) -0.017(9) 0.016(9) O5 0.119(15) 0.157(17) 0.119(13) -0.003(14) -0.004(12) 0.022(13) O6 0.112(10) 0.110(10) 0.107(9) -0.011(9) -0.023(8) 0.014(8) C20 0.122(12) 0.103(12) 0.113(10) -0.010(11) -0.032(9) 0.005(11) C21 0.128(14) 0.105(13) 0.117(13) -0.005(12) -0.031(11) 0.002(12) C22 0.124(14) 0.106(13) 0.111(13) -0.004(12) -0.026(11) 0.001(12) C23 0.123(12) 0.107(12) 0.112(11) -0.004(11) -0.024(9) -0.001(11) C24 0.122(14) 0.104(13) 0.113(13) -0.005(12) -0.031(11) -0.005(12) C25 0.118(14) 0.103(13) 0.115(13) -0.006(12) -0.029(11) 0.000(12) O7 0.123(10) 0.120(10) 0.109(10) -0.005(9) -0.021(8) -0.002(9) O8 0.114(13) 0.133(16) 0.106(15) -0.004(13) -0.029(11) -0.001(11) C26 0.118(12) 0.121(12) 0.108(11) -0.002(11) -0.020(9) -0.003(10) N8 0.122(11) 0.113(11) 0.110(11) -0.003(10) -0.023(9) -0.002(10) C27 0.115(12) 0.114(13) 0.102(13) -0.002(12) -0.016(10) -0.005(11) C28 0.113(11) 0.116(13) 0.104(11) 0.000(11) -0.016(10) -0.005(10) C29 0.109(14) 0.114(14) 0.105(13) -0.001(12) -0.015(11) -0.007(12) C30 0.116(14) 0.111(14) 0.104(14) -0.001(13) -0.019(12) -0.005(12) C31 0.122(14) 0.116(14) 0.108(13) -0.001(11) -0.021(12) 0.001(12) N2 0.074(10) 0.094(10) 0.085(10) -0.006(9) 0.004(10) 0.009(8) C32 0.070(11) 0.097(12) 0.091(13) -0.006(12) -0.001(12) 0.010(10) C33 0.069(11) 0.095(12) 0.096(13) -0.010(13) -0.003(12) 0.009(10) C34 0.068(10) 0.088(12) 0.103(13) -0.013(12) -0.002(12) 0.007(9) C35 0.069(9) 0.093(10) 0.100(11) -0.010(11) 0.006(11) 0.007(9) C36 0.072(11) 0.097(11) 0.090(12) -0.003(11) 0.013(11) 0.010(9) O9 0.069(13) 0.097(11) 0.139(16) 0.000(12) -0.012(12) 0.000(10) O10 0.071(8) 0.086(9) 0.103(10) -0.001(8) -0.008(8) 0.004(7) C37 0.071(9) 0.095(10) 0.110(12) -0.002(10) 0.001(10) 0.005(8) C38 0.071(9) 0.078(11) 0.099(11) 0.000(11) -0.008(9) 0.001(9) C39 0.068(11) 0.085(13) 0.090(12) -0.007(12) -0.019(9) 0.003(10) C40 0.071(11) 0.087(13) 0.093(11) -0.003(12) -0.015(10) 0.009(11) C41 0.071(9) 0.073(10) 0.092(11) -0.003(10) -0.015(9) 0.000(9) C42 0.069(11) 0.073(12) 0.099(12) -0.009(12) -0.013(10) -0.005(10) C43 0.070(11) 0.071(12) 0.099(11) -0.007(12) -0.008(10) 0.000(11) O11 0.070(8) 0.068(8) 0.095(9) 0.007(8) -0.008(8) 0.005(8) O12 0.076(11) 0.066(11) 0.121(15) 0.006(12) -0.022(12) -0.003(9) C44 0.069(9) 0.066(9) 0.091(12) 0.005(10) -0.012(10) -0.002(8) N6 0.059(6) 0.059(6) 0.073(10) 0.010(6) -0.010(6) 0.004(8) C45 0.058(9) 0.056(10) 0.070(12) 0.013(10) -0.010(9) -0.001(9) C46 0.067(9) 0.064(9) 0.089(12) 0.015(9) -0.011(9) -0.008(9) C47 0.069(10) 0.069(10) 0.094(18) 0.019(10) -0.019(10) -0.008(13) N7 0.092(9) 0.092(9) 0.099(14) 0.006(8) -0.006(8) -0.008(11) C48 0.100(11) 0.096(12) 0.095(14) 0.006(11) -0.010(10) -0.015(11) C49 0.106(11) 0.106(11) 0.109(13) 0.011(10) -0.017(9) -0.022(11) C50 0.106(12) 0.106(12) 0.117(18) 0.016(10) -0.016(10) -0.019(15) C51 0.108(11) 0.121(11) 0.115(12) 0.005(10) -0.023(10) -0.015(10) O13 0.109(14) 0.134(14) 0.119(16) 0.014(13) -0.026(13) -0.024(11) O14 0.118(10) 0.124(10) 0.113(10) 0.004(9) -0.022(8) -0.015(9) C52 0.119(12) 0.130(13) 0.115(11) -0.004(11) -0.024(10) -0.006(11) C53 0.130(14) 0.141(14) 0.117(13) -0.006(13) -0.022(11) 0.006(12) C54 0.128(14) 0.141(15) 0.120(13) -0.010(13) -0.023(11) 0.008(13) C55 0.128(12) 0.129(13) 0.121(11) -0.009(11) -0.022(10) -0.001(11) C56 0.119(14) 0.126(14) 0.115(13) -0.007(13) -0.022(11) -0.007(12) C57 0.116(14) 0.126(14) 0.117(13) -0.005(12) -0.023(11) -0.008(12) C58 0.127(12) 0.120(12) 0.137(12) -0.008(11) -0.023(10) 0.003(10) O15 0.131(11) 0.125(10) 0.128(10) -0.002(9) -0.024(9) -0.001(9) O16 0.147(17) 0.126(14) 0.159(17) 0.000(13) -0.013(15) 0.000(13) N10 0.139(12) 0.124(11) 0.136(12) -0.012(10) -0.024(10) 0.000(10) C59 0.139(14) 0.115(13) 0.136(13) -0.013(12) -0.027(11) -0.003(12) C60 0.132(13) 0.113(13) 0.140(12) -0.012(11) -0.027(10) 0.000(11) C61 0.137(15) 0.114(14) 0.142(15) -0.012(13) -0.034(12) -0.002(12) C62 0.137(15) 0.117(15) 0.141(15) -0.008(13) -0.032(12) -0.001(12) C63 0.138(14) 0.122(15) 0.134(15) -0.010(13) -0.027(12) 0.001(12) N9 0.194(13) 0.175(13) 0.196(14) -0.018(10) -0.019(11) 0.020(11) C64 0.197(16) 0.177(16) 0.205(17) -0.033(14) -0.022(13) 0.029(14) C65 0.203(16) 0.179(17) 0.211(18) -0.036(14) -0.021(15) 0.035(15) C66 0.204(16) 0.177(17) 0.207(17) -0.033(14) -0.022(14) 0.030(15) C67 0.205(14) 0.183(14) 0.204(15) -0.026(12) -0.020(13) 0.017(12) C68 0.201(15) 0.177(15) 0.198(16) -0.020(12) -0.023(14) 0.016(13) C69 0.212(14) 0.193(14) 0.209(14) -0.031(12) -0.014(13) 0.008(11) N4 0.139(12) 0.145(11) 0.133(12) 0.008(10) -0.005(11) 0.017(10) C70 0.144(14) 0.146(14) 0.133(15) 0.011(14) -0.007(14) 0.024(12) C71 0.150(15) 0.145(14) 0.148(16) 0.011(15) -0.009(15) 0.026(13) C72 0.154(15) 0.149(15) 0.162(16) 0.011(14) -0.005(14) 0.023(12) C73 0.149(13) 0.155(13) 0.170(14) 0.020(12) 0.001(12) 0.020(11) C74 0.138(13) 0.153(13) 0.151(14) 0.016(13) -0.004(13) 0.018(12) N3 0.119(12) 0.144(11) 0.108(11) 0.006(9) 0.011(9) 0.024(11) C75 0.118(13) 0.172(14) 0.113(12) -0.002(12) 0.012(10) 0.026(13) C76 0.128(12) 0.190(13) 0.119(12) -0.014(12) 0.007(10) 0.027(12) C77 0.122(13) 0.184(15) 0.108(14) -0.014(14) 0.017(11) 0.028(14) C78 0.123(13) 0.169(16) 0.100(14) -0.007(14) 0.012(11) 0.033(14) C79 0.119(13) 0.156(14) 0.100(13) -0.002(13) 0.010(11) 0.028(13) N11 0.213(14) 0.187(13) 0.190(14) 0.019(11) -0.008(11) 0.010(11) C80 0.218(16) 0.191(15) 0.191(16) 0.016(13) -0.007(14) 0.006(13) C81 0.218(15) 0.196(14) 0.195(15) 0.013(12) -0.005(14) -0.001(13) C82 0.219(18) 0.194(17) 0.193(15) 0.015(14) -0.005(16) -0.004(15) C83 0.224(18) 0.192(17) 0.195(16) 0.016(14) -0.010(16) -0.001(16) C84 0.224(17) 0.192(16) 0.190(15) 0.018(14) -0.009(15) 0.003(15) C85 0.220(15) 0.199(14) 0.203(14) 0.006(12) -0.005(13) -0.002(13) O17 0.217(14) 0.203(14) 0.204(14) 0.005(11) -0.003(12) 0.001(12) O18 0.23(2) 0.214(17) 0.21(2) 0.019(15) -0.023(18) -0.004(16) C86 0.162(13) 0.175(14) 0.184(14) 0.020(12) 0.012(12) 0.010(11) O19 0.178(13) 0.187(13) 0.188(14) 0.022(11) 0.008(11) 0.012(11) O20 0.159(17) 0.180(18) 0.20(2) 0.030(16) 0.022(16) 0.009(14) C87 0.138(11) 0.205(13) 0.137(12) -0.011(12) 0.015(10) 0.021(12) O21 0.144(10) 0.199(12) 0.157(11) -0.007(10) 0.005(9) 0.012(10) O22 0.159(17) 0.23(2) 0.140(13) -0.018(15) 0.007(12) 0.035(17) C88 0.135(17) 0.207(17) 0.174(18) 0.002(17) 0.021(15) 0.021(15) C89 0.134(18) 0.207(18) 0.174(19) 0.003(18) 0.024(15) 0.023(16) C90 0.133(18) 0.209(18) 0.18(2) 0.004(18) 0.023(15) 0.020(16) C91 0.132(17) 0.211(18) 0.178(19) 0.002(18) 0.021(15) 0.022(15) C92 0.137(15) 0.205(17) 0.176(17) -0.002(16) 0.012(13) 0.022(14) C93 0.140(14) 0.206(16) 0.171(16) -0.001(15) 0.011(12) 0.019(13) C94 0.141(13) 0.207(15) 0.171(14) -0.006(14) 0.007(11) 0.015(12) C95 0.140(16) 0.212(17) 0.179(17) -0.010(16) 0.005(14) 0.018(14) C96 0.140(17) 0.209(18) 0.184(18) -0.009(17) 0.008(14) 0.028(15) C97 0.140(16) 0.210(18) 0.181(18) -0.004(17) 0.010(14) 0.028(15) C98 0.25(2) 0.222(19) 0.225(19) -0.027(17) -0.023(19) 0.025(19) C99 0.26(2) 0.22(2) 0.22(2) -0.024(18) -0.02(2) 0.03(2) C100 0.26(2) 0.22(2) 0.23(2) -0.025(18) -0.02(2) 0.03(2) C101 0.26(2) 0.218(19) 0.23(2) -0.027(18) -0.02(2) 0.032(19) C102 0.252(18) 0.221(18) 0.227(19) -0.030(16) -0.016(19) 0.027(17) C103 0.244(17) 0.219(16) 0.225(18) -0.031(15) -0.016(18) 0.024(16) C104 0.236(15) 0.219(15) 0.222(15) -0.031(13) -0.014(15) 0.026(14) C105 0.244(19) 0.223(19) 0.224(17) -0.034(16) -0.010(18) 0.024(18) C106 0.25(2) 0.22(2) 0.229(19) -0.034(16) -0.011(19) 0.022(19) C107 0.25(2) 0.220(19) 0.226(19) -0.031(17) -0.01(2) 0.026(19) O23 0.210(15) 0.20(2) 0.22(2) -0.044(17) -0.008(16) 0.008(15) O24 0.218(12) 0.205(12) 0.213(13) -0.020(10) -0.010(11) 0.014(10) S1 0.203(14) 0.131(11) 0.236(17) 0.001(12) -0.040(13) -0.008(11) O40 0.172(18) 0.119(16) 0.192(19) -0.005(16) -0.024(16) -0.017(15) C108 0.19(3) 0.13(2) 0.22(3) -0.01(2) -0.03(2) -0.01(2) C109 0.20(3) 0.13(2) 0.22(3) 0.00(2) -0.03(2) 0.02(2) S2 0.157(11) 0.110(9) 0.150(11) 0.019(8) -0.031(9) 0.005(8) O41 0.140(16) 0.113(15) 0.153(17) 0.032(14) -0.035(15) 0.006(14) C110 0.16(2) 0.101(19) 0.14(2) 0.009(19) -0.02(2) 0.016(19) C111 0.17(3) 0.11(2) 0.13(2) 0.026(19) -0.017(19) 0.01(2) S3 0.243(15) 0.156(12) 0.181(14) -0.028(11) -0.078(13) 0.024(11) O42 0.22(2) 0.144(17) 0.165(19) 0.006(16) -0.046(17) 0.018(17) C112 0.23(3) 0.16(2) 0.19(3) -0.02(2) -0.08(3) 0.03(2) C113 0.24(3) 0.15(2) 0.18(3) -0.02(2) -0.08(2) 0.01(2) N12 0.251(13) 0.251(13) 0.253(16) 0.001(7) -0.001(7) -0.004(9) O25 0.238(15) 0.238(15) 0.26(2) 0.005(14) -0.005(14) 0.007(15) O26 0.251(15) 0.251(15) 0.252(17) 0.000(10) 0.002(11) -0.005(10) O27 0.251(14) 0.256(16) 0.255(17) 0.004(11) -0.002(10) -0.005(10) N13 0.287(19) 0.280(19) 0.287(19) -0.006(12) 0.003(12) 0.003(12) O28 0.30(2) 0.30(2) 0.30(2) -0.014(18) -0.004(18) -0.004(18) O29 0.28(2) 0.27(2) 0.28(2) -0.004(17) 0.008(18) 0.028(17) O30 0.29(2) 0.28(2) 0.29(2) -0.005(17) 0.002(17) -0.012(19) N14 0.132(12) 0.111(13) 0.111(12) 0.003(10) -0.010(10) -0.006(10) O31 0.144(15) 0.106(15) 0.101(14) -0.008(11) -0.028(12) -0.032(13) O32 0.150(15) 0.142(17) 0.131(17) 0.008(14) -0.004(14) 0.019(13) O33 0.132(14) 0.102(14) 0.111(15) -0.005(12) -0.012(11) -0.015(12) N15 0.65(4) 0.66(4) 0.65(4) 0.001(13) 0.003(13) -0.002(13) O34 0.65(4) 0.66(4) 0.65(5) 0.01(2) 0.01(2) 0.00(2) O35 0.65(4) 0.66(4) 0.65(4) -0.001(19) 0.01(2) 0.00(2) O36 0.65(4) 0.66(4) 0.65(4) 0.00(2) 0.007(19) 0.00(2) N16 0.35(2) 0.36(2) 0.36(2) 0.003(12) -0.003(12) 0.000(12) O37 0.34(3) 0.34(2) 0.35(3) 0.007(19) 0.001(19) 0.011(19) O38 0.35(3) 0.35(2) 0.38(3) 0.003(18) 0.00(2) -0.005(18) O39 0.37(3) 0.38(3) 0.36(2) 0.005(19) -0.011(18) 0.00(2) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pd Pd -0.9988 1.0072 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Pd1 N4 89.3(11) . . ? N3 Pd1 N1 178.1(11) . . ? N4 Pd1 N1 89.8(10) . . ? N3 Pd1 N2 88.5(9) . . ? N4 Pd1 N2 175.5(11) . . ? N1 Pd1 N2 92.5(8) . . ? N6 Pd2 N5 90.5(6) . 7 ? N6 Pd2 N5 90.5(6) . . ? N5 Pd2 N5 178.9(12) 7 . ? N6 Pd2 N7 180.0 . . ? N5 Pd2 N7 89.5(6) 7 . ? N5 Pd2 N7 89.5(6) . . ? N9 Pd3 N10 94.8(12) . . ? N9 Pd3 N11 80.8(13) . . ? N10 Pd3 N11 174.9(13) . . ? N9 Pd3 N8 173.1(12) . . ? N10 Pd3 N8 91.4(10) . . ? N11 Pd3 N8 92.8(11) . . ? C1 N1 C5 120.0 . . ? C1 N1 Pd1 116.9(13) . . ? C5 N1 Pd1 123.1(13) . . ? N1 C1 C2 120.0 . . ? N1 C1 H1 120.0 . . ? C2 C1 H1 120.0 . . ? C3 C2 C1 120.0 . . ? C3 C2 H2 120.0 . . ? C1 C2 H2 120.0 . . ? C2 C3 C4 120.0 . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C5 C4 C3 120.0 . . ? C5 C4 C6 113(2) . . ? C3 C4 C6 127(2) . . ? C4 C5 N1 120.0 . . ? C4 C5 H5 120.0 . . ? N1 C5 H5 120.0 . . ? O1 C6 O2 133(3) . . ? O1 C6 C4 109(3) . . ? O2 C6 C4 115(3) . . ? C6 O2 C7 115(2) . . ? O2 C7 C8 119(2) . . ? O2 C7 C12 121(2) . . ? C8 C7 C12 120.0 . . ? C7 C8 C9 120.0 . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C10 C9 C8 120.0 . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? O3 C10 C9 127(2) . . ? O3 C10 C11 112(2) . . ? C9 C10 C11 120.0 . . ? C12 C11 C10 120.0 . . ? C12 C11 H11 120.0 . . ? C10 C11 H11 120.0 . . ? C11 C12 C7 120.0 . . ? C11 C12 H12 120.0 . . ? C7 C12 H12 120.0 . . ? C10 O3 C13 116(3) . . ? O4 C13 O3 134(3) . . ? O4 C13 C15 110(3) . . ? O3 C13 C15 116(3) . . ? C14 N5 C18 120.0 . . ? C14 N5 Pd2 118.3(14) . . ? C18 N5 Pd2 121.7(14) . . ? C15 C14 N5 120.0 . . ? C15 C14 H14 120.0 . . ? N5 C14 H14 120.0 . . ? C14 C15 C16 120.0 . . ? C14 C15 C13 118(2) . . ? C16 C15 C13 122(2) . . ? C17 C16 C15 120.0 . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 120.0 . . ? C16 C17 C19 124(2) . . ? C18 C17 C19 116(2) . . ? C17 C18 N5 120.0 . . ? C17 C18 H18 120.0 . . ? N5 C18 H18 120.0 . . ? O5 C19 O6 130(3) . . ? O5 C19 C17 119(3) . . ? O6 C19 C17 107(3) . . ? C19 O6 C20 104(2) . . ? C21 C20 C25 120.0 . . ? C21 C20 O6 119(2) . . ? C25 C20 O6 118(2) . . ? C22 C21 C20 120.0 . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C23 C22 C21 120.0 . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? O7 C23 C24 116(2) . . ? O7 C23 C22 124(2) . . ? C24 C23 C22 120.0 . . ? C23 C24 C25 120.0 . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C20 120.0 . . ? C24 C25 H25 120.0 . . ? C20 C25 H25 120.0 . . ? C23 O7 C26 110(3) . . ? O8 C26 O7 128(3) . . ? O8 C26 C28 117(3) . . ? O7 C26 C28 106(3) . . ? C27 N8 C31 120.0 . . ? C27 N8 Pd3 118.2(16) . . ? C31 N8 Pd3 121.8(16) . . ? C28 C27 N8 120.0 . . ? C28 C27 H27 120.0 . . ? N8 C27 H27 120.0 . . ? C29 C28 C27 120.0 . . ? C29 C28 C26 120(2) . . ? C27 C28 C26 120(2) . . ? C30 C29 C28 120.0 . . ? C30 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? C29 C30 C31 120.0 . . ? C29 C30 H30 120.0 . . ? C31 C30 H30 120.0 . . ? C30 C31 N8 120.0 . . ? C30 C31 H31 120.0 . . ? N8 C31 H31 120.0 . . ? C32 N2 C36 120.0 . . ? C32 N2 Pd1 121.7(12) . . ? C36 N2 Pd1 118.2(12) . . ? C33 C32 N2 120.0 . . ? C33 C32 H32 120.0 . . ? N2 C32 H32 120.0 . . ? C34 C33 C32 120.0 . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C33 C34 C35 120.0 . . ? C33 C34 H34 120.0 . . ? C35 C34 H34 120.0 . . ? C36 C35 C34 120.0 . . ? C36 C35 C37 118.2(19) . . ? C34 C35 C37 120.6(19) . . ? C35 C36 N2 120.0 . . ? C35 C36 H36 120.0 . . ? N2 C36 H36 120.0 . . ? C37 O10 C38 112(2) . . ? O9 C37 O10 130(3) . . ? O9 C37 C35 117(3) . . ? O10 C37 C35 108(2) . . ? O10 C38 C39 118(2) . . ? O10 C38 C43 122(2) . . ? C39 C38 C43 120.0 . . ? C38 C39 C40 120.0 . . ? C38 C39 H39 120.0 . . ? C40 C39 H39 120.0 . . ? C41 C40 C39 120.0 . . ? C41 C40 H40 120.0 . . ? C39 C40 H40 120.0 . . ? C42 C41 C40 120.0 . . ? C42 C41 O11 115.7(18) . . ? C40 C41 O11 123.4(17) . . ? C41 C42 C43 120.0 . . ? C41 C42 H42 120.0 . . ? C43 C42 H42 120.0 . . ? C42 C43 C38 120.0 . . ? C42 C43 H43 120.0 . . ? C38 C43 H43 120.0 . . ? C44 O11 C41 109.6(19) . . ? O12 C44 O11 130(3) . . ? O12 C44 C46 122(2) . . ? O11 C44 C46 108(2) . . ? C45 N6 C45 120(3) 7 . ? C45 N6 Pd2 120.1(14) 7 . ? C45 N6 Pd2 120.1(14) . . ? N6 C45 C46 120(2) . . ? N6 C45 H45 119.8 . . ? C46 C45 H45 119.8 . . ? C47 C46 C45 120(2) . . ? C47 C46 C44 117.1(19) . . ? C45 C46 C44 122(2) . . ? C46 C47 C46 118(3) 7 . ? C46 C47 H47 121.1 7 . ? C46 C47 H47 121.1 . . ? C48 N7 C48 118(3) 7 . ? C48 N7 Pd2 121.1(17) 7 . ? C48 N7 Pd2 121.1(17) . . ? N7 C48 C49 123(3) . . ? N7 C48 H48 118.6 . . ? C49 C48 H48 118.6 . . ? C50 C49 C48 120(2) . . ? C50 C49 C51 122(2) . . ? C48 C49 C51 118(2) . . ? C49 C50 C49 117(3) . 7 ? C49 C50 H50 121.7 . . ? C49 C50 H50 121.7 7 . ? O13 C51 O14 124(3) . . ? O13 C51 C49 122(3) . . ? O14 C51 C49 114(3) . . ? C51 O14 C52 115(3) . . ? O14 C52 C53 123(3) . . ? O14 C52 C57 117(3) . . ? C53 C52 C57 120.0 . . ? C52 C53 C54 120.0 . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C53 C54 C55 120.0 . . ? C53 C54 H54 120.0 . . ? C55 C54 H54 120.0 . . ? O15 C55 C56 124(3) . . ? O15 C55 C54 116(3) . . ? C56 C55 C54 120.0 . . ? C57 C56 C55 120.0 . . ? C57 C56 H56 120.0 . . ? C55 C56 H56 120.0 . . ? C56 C57 C52 120.0 . . ? C56 C57 H57 120.0 . . ? C52 C57 H57 120.0 . . ? O16 C58 O15 136(3) . . ? O16 C58 C60 116(3) . . ? O15 C58 C60 106(3) . . ? C58 O15 C55 112(3) . . ? C59 N10 C63 120.0 . . ? C59 N10 Pd3 118.6(18) . . ? C63 N10 Pd3 121.3(18) . . ? N10 C59 C60 120.0 . . ? N10 C59 H59 120.0 . . ? C60 C59 H59 120.0 . . ? C61 C60 C59 120.0 . . ? C61 C60 C58 119(3) . . ? C59 C60 C58 121(3) . . ? C62 C61 C60 120.0 . . ? C62 C61 H61 120.0 . . ? C60 C61 H61 120.0 . . ? C61 C62 C63 120.0 . . ? C61 C62 H62 120.0 . . ? C63 C62 H62 120.0 . . ? C62 C63 N10 120.0 . . ? C62 C63 H63 120.0 . . ? N10 C63 H63 120.0 . . ? C64 N9 C68 120.0 . . ? C64 N9 Pd3 124(2) . . ? C68 N9 Pd3 115(2) . . ? C65 C64 N9 120.0 . . ? C65 C64 H64 120.0 . . ? N9 C64 H64 120.0 . . ? C64 C65 C66 120.0 . . ? C64 C65 H65 120.0 . . ? C66 C65 H65 120.0 . . ? C67 C66 C65 120.0 . . ? C67 C66 H66 120.0 . . ? C65 C66 H66 120.0 . . ? C68 C67 C66 120.0 . . ? C68 C67 C69 116(3) . . ? C66 C67 C69 123(3) . . ? C67 C68 N9 120.0 . . ? C67 C68 H68 120.0 . . ? N9 C68 H68 120.0 . . ? O23 C69 O24 124(5) . . ? O23 C69 C67 117(4) . . ? O24 C69 C67 109(3) . . ? C70 N4 C74 120.0 . . ? C70 N4 Pd1 124.2(19) . . ? C74 N4 Pd1 115.6(19) . . ? C71 C70 N4 120.0 . . ? C71 C70 H70 120.0 . . ? N4 C70 H70 120.0 . . ? C70 C71 C72 120.0 . . ? C70 C71 H71 120.0 . . ? C72 C71 H71 120.0 . . ? C73 C72 C71 120.0 . . ? C73 C72 H72 120.0 . . ? C71 C72 H72 120.0 . . ? C72 C73 C74 120.0 . . ? C72 C73 C86 127(3) . . ? C74 C73 C86 112(3) . . ? C73 C74 N4 120.0 . . ? C73 C74 H74 120.0 . . ? N4 C74 H74 120.0 . . ? C75 N3 C79 120.0 . . ? C75 N3 Pd1 115.9(16) . . ? C79 N3 Pd1 124.1(16) . . ? N3 C75 C76 120.0 . . ? N3 C75 H75 120.0 . . ? C76 C75 H75 120.0 . . ? C77 C76 C75 120.0 . . ? C77 C76 C87 122(2) . . ? C75 C76 C87 116(2) . . ? C76 C77 C78 120.0 . . ? C76 C77 H77 120.0 . . ? C78 C77 H77 120.0 . . ? C79 C78 C77 120.0 . . ? C79 C78 H78 120.0 . . ? C77 C78 H78 120.0 . . ? C78 C79 N3 120.0 . . ? C78 C79 H79 120.0 . . ? N3 C79 H79 120.0 . . ? C80 N11 C84 120.0 . . ? C80 N11 Pd3 112(3) . . ? C84 N11 Pd3 127(3) . . ? C81 C80 N11 120.0 . . ? C81 C80 H80 120.0 . . ? N11 C80 H80 120.0 . . ? C80 C81 C82 120.0 . . ? C80 C81 C85 122(3) . . ? C82 C81 C85 116(3) . . ? C81 C82 C83 120.0 . . ? C81 C82 H82 120.0 . . ? C83 C82 H82 120.0 . . ? C84 C83 C82 120.0 . . ? C84 C83 H83 120.0 . . ? C82 C83 H83 120.0 . . ? C83 C84 N11 120.0 . . ? C83 C84 H84 120.0 . . ? N11 C84 H84 120.0 . . ? O18 C85 O17 121(3) . . ? O18 C85 C81 120(3) . . ? O17 C85 C81 108(3) . . ? C85 O17 C91 116(6) . 7 ? O20 C86 O19 118(4) . . ? O20 C86 C73 121(4) . . ? O19 C86 C73 107(3) . . ? C86 O19 C101 128(5) . 7 ? O22 C87 O21 121(3) . . ? O22 C87 C76 119(3) . . ? O21 C87 C76 110(2) . . ? C87 O21 C94 121(2) . . ? C89 C88 C93 120.0 . . ? C89 C88 H88 120.0 . . ? C93 C88 H88 120.0 . . ? C90 C89 C88 120.0 . . ? C90 C89 H89 120.0 . . ? C88 C89 H89 120.0 . . ? C91 C90 C89 120.0 . . ? C91 C90 H90 120.0 . . ? C89 C90 H90 120.0 . . ? C90 C91 C92 120.0 . . ? C90 C91 O17 128(2) . 7 ? C92 C91 O17 111(2) . 7 ? C93 C92 C91 120.0 . . ? C93 C92 C97 120.0 . . ? C91 C92 C97 120.0 . . ? C94 C93 C92 120.0 . . ? C94 C93 C88 120.0 . . ? C92 C93 C88 120.0 . . ? C93 C94 C95 120.0 . . ? C93 C94 O21 89.2(15) . . ? C95 C94 O21 149.4(15) . . ? C96 C95 C94 120.0 . . ? C96 C95 H95 120.0 . . ? C94 C95 H95 120.0 . . ? C97 C96 C95 120.0 . . ? C97 C96 H96 120.0 . . ? C95 C96 H96 120.0 . . ? C96 C97 C92 120.0 . . ? C96 C97 H97 120.0 . . ? C92 C97 H97 120.0 . . ? C99 C98 C103 120.0 . . ? C99 C98 H98 120.0 . . ? C103 C98 H98 120.0 . . ? C100 C99 C98 120.0 . . ? C100 C99 H99 120.0 . . ? C98 C99 H99 120.0 . . ? C99 C100 C101 120.0 . . ? C99 C100 H100 120.0 . . ? C101 C100 H100 120.0 . . ? C102 C101 C100 120.0 . . ? C102 C101 O19 114(2) . 7 ? C100 C101 O19 123(2) . 7 ? C103 C102 C101 120.0 . . ? C103 C102 C107 120.0 . . ? C101 C102 C107 120.0 . . ? C104 C103 C102 120.0 . . ? C104 C103 C98 120.0 . . ? C102 C103 C98 120.0 . . ? C105 C104 C103 120.0 . . ? C105 C104 O24 145(2) . . ? C103 C104 O24 95(2) . . ? C104 C105 C106 120.0 . . ? C104 C105 H105 120.0 . . ? C106 C105 H105 120.0 . . ? C105 C106 C107 120.0 . . ? C105 C106 H106 120.0 . . ? C107 C106 H106 120.0 . . ? C106 C107 C102 120.0 . . ? C106 C107 H107 120.0 . . ? C102 C107 H107 120.0 . . ? C69 O24 C104 110(4) . . ? O40 S1 C108 106(2) . . ? O40 S1 C109 103(2) . . ? C108 S1 C109 112(3) . . ? S1 C108 H10A 109.5 . . ? S1 C108 H10B 109.5 . . ? H10A C108 H10B 109.5 . . ? S1 C108 H10C 109.5 . . ? H10A C108 H10C 109.5 . . ? H10B C108 H10C 109.5 . . ? S1 C109 H10D 109.5 . . ? S1 C109 H10E 109.5 . . ? H10D C109 H10E 109.5 . . ? S1 C109 H10F 109.5 . . ? H10D C109 H10F 109.5 . . ? H10E C109 H10F 109.5 . . ? O41 S2 C110 105.3(19) . . ? O41 S2 C111 106.0(19) . . ? C110 S2 C111 107(2) . . ? S2 C110 H11A 109.5 . . ? S2 C110 H11B 109.5 . . ? H11A C110 H11B 109.5 . . ? S2 C110 H11C 109.5 . . ? H11A C110 H11C 109.5 . . ? H11B C110 H11C 109.5 . . ? S2 C111 H11D 109.5 . . ? S2 C111 H11E 109.5 . . ? H11D C111 H11E 109.5 . . ? S2 C111 H11F 109.5 . . ? H11D C111 H11F 109.5 . . ? H11E C111 H11F 109.5 . . ? O42 S3 C112 117(3) . . ? O42 S3 C113 112(2) . . ? C112 S3 C113 101.0(17) . . ? S3 C112 H12A 109.5 . . ? S3 C112 H12B 109.5 . . ? H12A C112 H12B 109.5 . . ? S3 C112 H12C 109.5 . . ? H12A C112 H12C 109.5 . . ? H12B C112 H12C 109.5 . . ? S3 C113 H12D 109.5 . . ? S3 C113 H12E 109.5 . . ? H12D C113 H12E 109.5 . . ? S3 C113 H12F 109.5 . . ? H12D C113 H12F 109.5 . . ? H12E C113 H12F 109.5 . . ? O25 N12 O26 113(2) . . ? O25 N12 O26 113(2) . 7_556 ? O26 N12 O26 134(5) . 7_556 ? O25 N12 O27 112(2) . . ? O26 N12 O27 112(2) . . ? O26 N12 O27 48(3) 7_556 . ? O25 N12 O27 113(2) . 7_556 ? O26 N12 O27 48(3) . 7_556 ? O26 N12 O27 112(2) 7_556 7_556 ? O27 N12 O27 135(5) . 7_556 ? O27 O26 N12 67(2) 7_556 . ? O26 O27 N12 65(2) 7_556 . ? O29 N13 O28 112(3) . . ? O29 N13 O30 113(3) . . ? O28 N13 O30 116(4) . . ? O33 N14 O32 121(3) . . ? O33 N14 O31 118(3) . . ? O32 N14 O31 120(3) . . ? O35 N15 O36 117(4) . . ? O35 N15 O34 119(4) . . ? O36 N15 O34 119(4) . . ? O37 N16 O38 118(4) . . ? O37 N16 O39 116(4) . . ? O38 N16 O39 117(4) . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 N3 2.01(2) . ? Pd1 N4 2.020(10) . ? Pd1 N1 2.025(17) . ? Pd1 N2 2.050(16) . ? Pd2 N6 1.90(3) . ? Pd2 N5 2.001(17) 7 ? Pd2 N5 2.001(17) . ? Pd2 N7 2.04(3) . ? Pd3 N9 2.023(10) . ? Pd3 N10 2.023(12) . ? Pd3 N11 2.031(13) . ? Pd3 N8 2.030(12) . ? N1 C1 1.3900 . ? N1 C5 1.3900 . ? C1 C2 1.3900 . ? C1 H1 0.9500 . ? C2 C3 1.3900 . ? C2 H2 0.9500 . ? C3 C4 1.3900 . ? C3 H3 0.9500 . ? C4 C5 1.3900 . ? C4 C6 1.49(2) . ? C5 H5 0.9500 . ? C6 O1 1.20(2) . ? C6 O2 1.34(2) . ? O2 C7 1.34(2) . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C8 H8 0.9500 . ? C9 C10 1.3900 . ? C9 H9 0.9500 . ? C10 O3 1.30(3) . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? O3 C13 1.30(2) . ? O4 C13 1.20(2) . ? C13 C15 1.48(2) . ? N5 C14 1.3900 . ? N5 C18 1.3900 . ? C14 C15 1.3900 . ? C14 H14 0.9500 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C16 H16 0.9500 . ? C17 C18 1.3900 . ? C17 C19 1.48(2) . ? C18 H18 0.9500 . ? C19 O5 1.22(2) . ? C19 O6 1.36(2) . ? O6 C20 1.43(3) . ? C20 C21 1.3900 . ? C20 C25 1.3900 . ? C21 C22 1.3900 . ? C21 H21 0.9500 . ? C22 C23 1.3900 . ? C22 H22 0.9500 . ? C23 O7 1.30(3) . ? C23 C24 1.3900 . ? C24 C25 1.3900 . ? C24 H24 0.9500 . ? C25 H25 0.9500 . ? O7 C26 1.35(2) . ? O8 C26 1.19(2) . ? C26 C28 1.52(3) . ? N8 C27 1.3900 . ? N8 C31 1.3900 . ? C27 C28 1.3900 . ? C27 H27 0.9500 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C29 H29 0.9500 . ? C30 C31 1.3900 . ? C30 H30 0.9500 . ? C31 H31 0.9500 . ? N2 C32 1.3900 . ? N2 C36 1.3900 . ? C32 C33 1.3900 . ? C32 H32 0.9500 . ? C33 C34 1.3900 . ? C33 H33 0.9500 . ? C34 C35 1.3900 . ? C34 H34 0.9500 . ? C35 C36 1.3900 . ? C35 C37 1.51(2) . ? C36 H36 0.9500 . ? O9 C37 1.21(2) . ? O10 C37 1.33(2) . ? O10 C38 1.36(2) . ? C38 C39 1.3900 . ? C38 C43 1.3900 . ? C39 C40 1.3900 . ? C39 H39 0.9500 . ? C40 C41 1.3900 . ? C40 H40 0.9500 . ? C41 C42 1.3900 . ? C41 O11 1.49(2) . ? C42 C43 1.3900 . ? C42 H42 0.9500 . ? C43 H43 0.9500 . ? O11 C44 1.37(2) . ? O12 C44 1.21(2) . ? C44 C46 1.49(2) . ? N6 C45 1.33(2) 7 ? N6 C45 1.33(2) . ? C45 C46 1.39(2) . ? C45 H45 0.9500 . ? C46 C47 1.36(2) . ? C47 H47 0.9500 . ? N7 C48 1.31(2) 7 ? N7 C48 1.31(2) . ? C48 C49 1.39(2) . ? C48 H48 0.9500 . ? C49 C50 1.37(2) . ? C49 C51 1.50(3) . ? C50 H50 0.9500 . ? C51 O13 1.19(2) . ? C51 O14 1.30(2) . ? O14 C52 1.34(3) . ? C52 C53 1.3900 . ? C52 C57 1.3900 . ? C53 C54 1.3900 . ? C53 H53 0.9500 . ? C54 C55 1.3900 . ? C54 H54 0.9500 . ? C55 O15 1.38(3) . ? C55 C56 1.3900 . ? C56 C57 1.3900 . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 O16 1.18(2) . ? C58 O15 1.33(3) . ? C58 C60 1.46(3) . ? N10 C59 1.3900 . ? N10 C63 1.3900 . ? C59 C60 1.3900 . ? C59 H59 0.9500 . ? C60 C61 1.3900 . ? C61 C62 1.3900 . ? C61 H61 0.9500 . ? C62 C63 1.3900 . ? C62 H62 0.9500 . ? C63 H63 0.9500 . ? N9 C64 1.3900 . ? N9 C68 1.3900 . ? C64 C65 1.3900 . ? C64 H64 0.9500 . ? C65 C66 1.3900 . ? C65 H65 0.9500 . ? C66 C67 1.3900 . ? C66 H66 0.9500 . ? C67 C68 1.3900 . ? C67 C69 1.47(3) . ? C68 H68 0.9500 . ? C69 O23 1.19(3) . ? C69 O24 1.33(3) . ? N4 C70 1.3900 . ? N4 C74 1.3900 . ? C70 C71 1.3900 . ? C70 H70 0.9500 . ? C71 C72 1.3900 . ? C71 H71 0.9500 . ? C72 C73 1.3900 . ? C72 H72 0.9500 . ? C73 C74 1.3900 . ? C73 C86 1.48(3) . ? C74 H74 0.9500 . ? N3 C75 1.3900 . ? N3 C79 1.3900 . ? C75 C76 1.3900 . ? C75 H75 0.9500 . ? C76 C77 1.3900 . ? C76 C87 1.48(3) . ? C77 C78 1.3900 . ? C77 H77 0.9500 . ? C78 C79 1.3900 . ? C78 H78 0.9500 . ? C79 H79 0.9500 . ? N11 C80 1.3900 . ? N11 C84 1.3900 . ? C80 C81 1.3900 . ? C80 H80 0.9500 . ? C81 C82 1.3900 . ? C81 C85 1.46(3) . ? C82 C83 1.3900 . ? C82 H82 0.9500 . ? C83 C84 1.3900 . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 O18 1.22(3) . ? C85 O17 1.36(3) . ? O17 C91 1.5(4) 7 ? C86 O20 1.22(3) . ? C86 O19 1.38(3) . ? O19 C101 1.7(6) 7 ? C87 O22 1.21(2) . ? C87 O21 1.39(3) . ? O21 C94 1.61(2) . ? C88 C89 1.3900 . ? C88 C93 1.3900 . ? C88 H88 0.9500 . ? C89 C90 1.3900 . ? C89 H89 0.9500 . ? C90 C91 1.3900 . ? C90 H90 0.9500 . ? C91 C92 1.3900 . ? C92 C93 1.3900 . ? C92 C97 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? C95 C96 1.3900 . ? C95 H95 0.9500 . ? C96 C97 1.3900 . ? C96 H96 0.9500 . ? C97 H97 0.9500 . ? C98 C99 1.3900 . ? C98 C103 1.3900 . ? C98 H98 0.9500 . ? C99 C100 1.3900 . ? C99 H99 0.9500 . ? C100 C101 1.3900 . ? C100 H100 0.9500 . ? C101 C102 1.3900 . ? C102 C103 1.3900 . ? C102 C107 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C104 O24 1.42(5) . ? C105 C106 1.3900 . ? C105 H105 0.9500 . ? C106 C107 1.3900 . ? C106 H106 0.9500 . ? C107 H107 0.9500 . ? S1 O40 1.45(2) . ? S1 C108 1.74(3) . ? S1 C109 1.75(3) . ? C108 H10A 0.9800 . ? C108 H10B 0.9800 . ? C108 H10C 0.9800 . ? C109 H10D 0.9800 . ? C109 H10E 0.9800 . ? C109 H10F 0.9800 . ? S2 O41 1.52(2) . ? S2 C110 1.75(2) . ? S2 C111 1.78(3) . ? C110 H11A 0.9800 . ? C110 H11B 0.9800 . ? C110 H11C 0.9800 . ? C111 H11D 0.9800 . ? C111 H11E 0.9800 . ? C111 H11F 0.9800 . ? S3 O42 1.48(2) . ? S3 C112 1.74(3) . ? S3 C113 1.78(3) . ? C112 H12A 0.9800 . ? C112 H12B 0.9800 . ? C112 H12C 0.9800 . ? C113 H12D 0.9800 . ? C113 H12E 0.9800 . ? C113 H12F 0.9800 . ? N12 O25 1.26(3) . ? N12 O26 1.27(2) . ? N12 O26 1.27(2) 7_556 ? N12 O27 1.29(2) . ? N12 O27 1.29(2) 7_556 ? O26 O27 1.04(6) 7_556 ? N13 O29 1.24(3) . ? N13 O28 1.28(3) . ? N13 O30 1.28(3) . ? N14 O33 1.23(2) . ? N14 O32 1.24(2) . ? N14 O31 1.27(2) . ? N15 O35 1.25(3) . ? N15 O36 1.26(3) . ? N15 O34 1.26(3) . ? N16 O37 1.24(3) . ? N16 O38 1.26(3) . ? N16 O39 1.26(3) . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag C1 H1 N14 0.95 2.64 3.53(4) 154.7 3_454 yes C1 H1 O33 0.95 2.32 3.25(3) 164.2 3_454 yes C2 H2 O32 0.95 2.47 3.19(3) 132.3 4_455 yes C5 H5 O40 0.95 2.56 3.33(4) 138.7 3_454 yes C8 H8 O26 0.95 2.60 3.30(4) 131.3 3_454 yes C8 H8 O27 0.95 2.22 3.09(3) 151.4 4_455 yes C9 H9 O9 0.95 2.63 3.26(3) 124.4 8 yes C14 H14 S2 0.95 3.00 3.89(2) 157.5 7 yes C14 H14 O41 0.95 2.32 3.12(4) 141.3 7 yes C18 H18 O41 0.95 2.58 3.34(3) 137.2 . yes C24 H24 O33 0.95 2.64 3.45(3) 143.7 . yes C27 H27 O42 0.95 2.39 3.22(4) 145.3 . yes C32 H32 O31 0.95 2.64 3.42(3) 140.5 3_454 yes C36 H36 O40 0.95 2.58 3.36(4) 139.7 3_454 yes C40 H40 O37 0.95 2.47 3.19(6) 132.2 7 yes C43 H43 O26 0.95 2.63 3.39(4) 137.5 3_454 yes C45 H45 O41 0.95 2.37 3.19(4) 144.1 7 yes C48 H48 O41 0.95 2.43 3.24(4) 143.1 . yes C56 H56 O31 0.95 2.41 3.30(3) 155.7 . yes C59 H59 O42 0.95 2.61 3.37(4) 137.5 . yes C62 H62 O1 0.95 2.41 2.96(3) 116.4 4 yes C62 H62 O35 0.95 2.79 3.37(14) 120.7 7_556 yes C63 H63 N15 0.95 2.63 3.50(12) 153.0 7_556 yes C63 H63 O35 0.95 2.64 3.30(14) 127.1 7_556 yes C64 H64 O36 0.95 2.71 3.51(14) 142.3 7_556 yes C68 H68 O42 0.95 2.53 3.37(4) 146.6 . yes C70 H70 O31 0.95 2.39 3.19(3) 140.8 3_454 yes C74 H74 O40 0.95 2.48 3.33(4) 148.8 3_454 yes C75 H75 O40 0.95 2.38 3.21(4) 146.0 3_454 yes C79 H79 O31 0.95 2.37 3.14(3) 138.1 3_454 yes C80 H80 O42 0.95 2.38 3.23(4) 149.0 . yes C108 H10B O10 0.98 2.66 3.17(5) 112.8 2 yes C109 H10F O20 0.98 2.63 3.47(7) 144.0 2 yes C110 H11C O11 0.98 2.54 3.16(4) 120.8 7 yes C111 H11E O14 0.98 2.59 3.47(5) 149.6 . yes C112 H12B O23 0.98 2.60 3.50(6) 152.2 . yes C1 H1 N14 0.95 2.64 3.53(4) 154.7 3_454 yes C1 H1 O33 0.95 2.32 3.25(3) 164.2 3_454 yes C2 H2 O32 0.95 2.47 3.19(3) 132.3 4_455 yes C5 H5 O40 0.95 2.56 3.33(4) 138.7 3_454 yes C8 H8 O26 0.95 2.60 3.30(4) 131.3 3_454 yes C8 H8 O27 0.95 2.22 3.09(3) 151.4 4_455 yes C9 H9 O9 0.95 2.63 3.26(3) 124.4 8 yes C14 H14 S2 0.95 3.00 3.89(2) 157.5 7 yes C14 H14 O41 0.95 2.32 3.12(4) 141.3 7 yes C18 H18 O41 0.95 2.58 3.34(3) 137.2 . yes C24 H24 O33 0.95 2.64 3.45(3) 143.7 . yes C27 H27 O42 0.95 2.39 3.22(4) 145.3 . yes C32 H32 O31 0.95 2.64 3.42(3) 140.5 3_454 yes C36 H36 O40 0.95 2.58 3.36(4) 139.7 3_454 yes C40 H40 O37 0.95 2.47 3.19(6) 132.2 7 yes C43 H43 O26 0.95 2.63 3.39(4) 137.5 3_454 yes C45 H45 O41 0.95 2.37 3.19(4) 144.1 7 yes C48 H48 O41 0.95 2.43 3.24(4) 143.1 . yes C56 H56 O31 0.95 2.41 3.30(3) 155.7 . yes C59 H59 O42 0.95 2.61 3.37(4) 137.5 . yes C62 H62 O1 0.95 2.41 2.96(3) 116.4 4 yes C62 H62 O35 0.95 2.79 3.37(14) 120.7 7_556 yes C63 H63 N15 0.95 2.63 3.50(12) 153.0 7_556 yes C63 H63 O34 0.95 2.41 3.25(14) 146.7 7_556 yes C63 H63 O35 0.95 2.64 3.30(14) 127.1 7_556 yes C68 H68 O42 0.95 2.53 3.37(4) 146.6 . yes C70 H70 O31 0.95 2.39 3.19(3) 140.8 3_454 yes C74 H74 O40 0.95 2.48 3.33(4) 148.8 3_454 yes C75 H75 O40 0.95 2.38 3.21(4) 146.0 3_454 yes C79 H79 O31 0.95 2.37 3.14(3) 138.1 3_454 yes C80 H80 O42 0.95 2.38 3.23(4) 149.0 . yes C108 H10B O10 0.98 2.66 3.17(5) 112.8 2 yes C109 H10F O20 0.98 2.63 3.47(7) 144.0 2 yes C110 H11C O11 0.98 2.54 3.16(4) 120.8 7 yes C111 H11E O14 0.98 2.59 3.47(5) 149.6 . yes C112 H12B O23 0.98 2.60 3.50(6) 152.2 . yes loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C5 N1 C1 C2 0.0 . . . . ? Pd1 N1 C1 C2 -179.8(14) . . . . ? N1 C1 C2 C3 0.0 . . . . ? C1 C2 C3 C4 0.0 . . . . ? C2 C3 C4 C5 0.0 . . . . ? C2 C3 C4 C6 180(3) . . . . ? C3 C4 C5 N1 0.0 . . . . ? C6 C4 C5 N1 -180(2) . . . . ? C1 N1 C5 C4 0.0 . . . . ? Pd1 N1 C5 C4 179.8(15) . . . . ? C5 C4 C6 O1 -176(3) . . . . ? C3 C4 C6 O1 4(4) . . . . ? C5 C4 C6 O2 -12(4) . . . . ? C3 C4 C6 O2 169(2) . . . . ? O1 C6 O2 C7 -5(6) . . . . ? C4 C6 O2 C7 -165(3) . . . . ? C6 O2 C7 C8 73(3) . . . . ? C6 O2 C7 C12 -108(3) . . . . ? O2 C7 C8 C9 178(2) . . . . ? C12 C7 C8 C9 0.0 . . . . ? C7 C8 C9 C10 0.0 . . . . ? C8 C9 C10 O3 -176(3) . . . . ? C8 C9 C10 C11 0.0 . . . . ? O3 C10 C11 C12 177(2) . . . . ? C9 C10 C11 C12 0.0 . . . . ? C10 C11 C12 C7 0.0 . . . . ? O2 C7 C12 C11 -178(3) . . . . ? C8 C7 C12 C11 0.0 . . . . ? C9 C10 O3 C13 -59(4) . . . . ? C11 C10 O3 C13 125(3) . . . . ? C10 O3 C13 O4 0(7) . . . . ? C10 O3 C13 C15 167(3) . . . . ? C18 N5 C14 C15 0.0 . . . . ? Pd2 N5 C14 C15 178.4(15) . . . . ? N5 C14 C15 C16 0.0 . . . . ? N5 C14 C15 C13 -177(3) . . . . ? O4 C13 C15 C14 170(3) . . . . ? O3 C13 C15 C14 -1(4) . . . . ? O4 C13 C15 C16 -6(4) . . . . ? O3 C13 C15 C16 -177(2) . . . . ? C14 C15 C16 C17 0.0 . . . . ? C13 C15 C16 C17 176(3) . . . . ? C15 C16 C17 C18 0.0 . . . . ? C15 C16 C17 C19 173(3) . . . . ? C16 C17 C18 N5 0.0 . . . . ? C19 C17 C18 N5 -173(3) . . . . ? C14 N5 C18 C17 0.0 . . . . ? Pd2 N5 C18 C17 -178.3(15) . . . . ? C16 C17 C19 O5 22(5) . . . . ? C18 C17 C19 O5 -165(3) . . . . ? C16 C17 C19 O6 -176(2) . . . . ? C18 C17 C19 O6 -3(4) . . . . ? O5 C19 O6 C20 -20(6) . . . . ? C17 C19 O6 C20 -180(3) . . . . ? C19 O6 C20 C21 117(3) . . . . ? C19 O6 C20 C25 -82(3) . . . . ? C25 C20 C21 C22 0.0 . . . . ? O6 C20 C21 C22 160(3) . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 O7 -175(3) . . . . ? C21 C22 C23 C24 0.0 . . . . ? O7 C23 C24 C25 176(3) . . . . ? C22 C23 C24 C25 0.0 . . . . ? C23 C24 C25 C20 0.0 . . . . ? C21 C20 C25 C24 0.0 . . . . ? O6 C20 C25 C24 -160(3) . . . . ? C24 C23 O7 C26 94(3) . . . . ? C22 C23 O7 C26 -90(3) . . . . ? C23 O7 C26 O8 -26(6) . . . . ? C23 O7 C26 C28 -171(3) . . . . ? C31 N8 C27 C28 0.0 . . . . ? Pd3 N8 C27 C28 178.6(15) . . . . ? N8 C27 C28 C29 0.0 . . . . ? N8 C27 C28 C26 -175(3) . . . . ? O8 C26 C28 C29 6(5) . . . . ? O7 C26 C28 C29 156(2) . . . . ? O8 C26 C28 C27 -179(3) . . . . ? O7 C26 C28 C27 -29(4) . . . . ? C27 C28 C29 C30 0.0 . . . . ? C26 C28 C29 C30 175(3) . . . . ? C28 C29 C30 C31 0.0 . . . . ? C29 C30 C31 N8 0.0 . . . . ? C27 N8 C31 C30 0.0 . . . . ? Pd3 N8 C31 C30 -178.5(16) . . . . ? C36 N2 C32 C33 0.0 . . . . ? Pd1 N2 C32 C33 176.4(14) . . . . ? N2 C32 C33 C34 0.0 . . . . ? C32 C33 C34 C35 0.0 . . . . ? C33 C34 C35 C36 0.0 . . . . ? C33 C34 C35 C37 168(3) . . . . ? C34 C35 C36 N2 0.0 . . . . ? C37 C35 C36 N2 -168(2) . . . . ? C32 N2 C36 C35 0.0 . . . . ? Pd1 N2 C36 C35 -176.5(14) . . . . ? C38 O10 C37 O9 -29(6) . . . . ? C38 O10 C37 C35 176(2) . . . . ? C36 C35 C37 O9 -178(3) . . . . ? C34 C35 C37 O9 14(4) . . . . ? C36 C35 C37 O10 -20(4) . . . . ? C34 C35 C37 O10 172(2) . . . . ? C37 O10 C38 C39 114(3) . . . . ? C37 O10 C38 C43 -67(3) . . . . ? O10 C38 C39 C40 179(2) . . . . ? C43 C38 C39 C40 0.0 . . . . ? C38 C39 C40 C41 0.0 . . . . ? C39 C40 C41 C42 0.0 . . . . ? C39 C40 C41 O11 -169(2) . . . . ? C40 C41 C42 C43 0.0 . . . . ? O11 C41 C42 C43 169.5(18) . . . . ? C41 C42 C43 C38 0.0 . . . . ? O10 C38 C43 C42 -179(2) . . . . ? C39 C38 C43 C42 0.0 . . . . ? C42 C41 O11 C44 98(2) . . . . ? C40 C41 O11 C44 -93(2) . . . . ? C41 O11 C44 O12 -1(5) . . . . ? C41 O11 C44 C46 -176(2) . . . . ? C45 N6 C45 C46 4(2) 7 . . . ? Pd2 N6 C45 C46 -176(2) . . . . ? N6 C45 C46 C47 -7(4) . . . . ? N6 C45 C46 C44 174(3) . . . . ? O12 C44 C46 C47 -11(5) . . . . ? O11 C44 C46 C47 165(2) . . . . ? O12 C44 C46 C45 168(3) . . . . ? O11 C44 C46 C45 -16(4) . . . . ? C45 C46 C47 C46 4(2) . . . 7 ? C44 C46 C47 C46 -178(3) . . . 7 ? C48 N7 C48 C49 3(3) 7 . . . ? Pd2 N7 C48 C49 -177(3) . . . . ? N7 C48 C49 C50 -6(6) . . . . ? N7 C48 C49 C51 179(3) . . . . ? C48 C49 C50 C49 3(3) . . . 7 ? C51 C49 C50 C49 177(5) . . . 7 ? C50 C49 C51 O13 12(7) . . . . ? C48 C49 C51 O13 -174(4) . . . . ? C50 C49 C51 O14 -174(3) . . . . ? C48 C49 C51 O14 0(6) . . . . ? O13 C51 O14 C52 3(6) . . . . ? C49 C51 O14 C52 -171(3) . . . . ? C51 O14 C52 C53 -106(3) . . . . ? C51 O14 C52 C57 82(4) . . . . ? O14 C52 C53 C54 -172(3) . . . . ? C57 C52 C53 C54 0.0 . . . . ? C52 C53 C54 C55 0.0 . . . . ? C53 C54 C55 O15 179(3) . . . . ? C53 C54 C55 C56 0.0 . . . . ? O15 C55 C56 C57 -179(3) . . . . ? C54 C55 C56 C57 0.0 . . . . ? C55 C56 C57 C52 0.0 . . . . ? O14 C52 C57 C56 172(3) . . . . ? C53 C52 C57 C56 0.0 . . . . ? O16 C58 O15 C55 7(8) . . . . ? C60 C58 O15 C55 170(3) . . . . ? C56 C55 O15 C58 -83(4) . . . . ? C54 C55 O15 C58 98(3) . . . . ? C63 N10 C59 C60 0.0 . . . . ? Pd3 N10 C59 C60 -177.6(18) . . . . ? N10 C59 C60 C61 0.0 . . . . ? N10 C59 C60 C58 178(3) . . . . ? O16 C58 C60 C61 -23(5) . . . . ? O15 C58 C60 C61 170(2) . . . . ? O16 C58 C60 C59 160(3) . . . . ? O15 C58 C60 C59 -7(4) . . . . ? C59 C60 C61 C62 0.0 . . . . ? C58 C60 C61 C62 -178(3) . . . . ? C60 C61 C62 C63 0.0 . . . . ? C61 C62 C63 N10 0.0 . . . . ? C59 N10 C63 C62 0.0 . . . . ? Pd3 N10 C63 C62 177.5(18) . . . . ? C68 N9 C64 C65 0.0 . . . . ? Pd3 N9 C64 C65 -165(3) . . . . ? N9 C64 C65 C66 0.0 . . . . ? C64 C65 C66 C67 0.0 . . . . ? C65 C66 C67 C68 0.0 . . . . ? C65 C66 C67 C69 -171(5) . . . . ? C66 C67 C68 N9 0.0 . . . . ? C69 C67 C68 N9 172(4) . . . . ? C64 N9 C68 C67 0.0 . . . . ? Pd3 N9 C68 C67 166(2) . . . . ? C68 C67 C69 O23 -11(8) . . . . ? C66 C67 C69 O23 161(5) . . . . ? C68 C67 C69 O24 -159(4) . . . . ? C66 C67 C69 O24 13(7) . . . . ? C74 N4 C70 C71 0.0 . . . . ? Pd1 N4 C70 C71 176(2) . . . . ? N4 C70 C71 C72 0.0 . . . . ? C70 C71 C72 C73 0.0 . . . . ? C71 C72 C73 C74 0.0 . . . . ? C71 C72 C73 C86 169(4) . . . . ? C72 C73 C74 N4 0.0 . . . . ? C86 C73 C74 N4 -171(3) . . . . ? C70 N4 C74 C73 0.0 . . . . ? Pd1 N4 C74 C73 -176.0(18) . . . . ? C79 N3 C75 C76 0.0 . . . . ? Pd1 N3 C75 C76 179.1(17) . . . . ? N3 C75 C76 C77 0.0 . . . . ? N3 C75 C76 C87 164(3) . . . . ? C75 C76 C77 C78 0.0 . . . . ? C87 C76 C77 C78 -163(3) . . . . ? C76 C77 C78 C79 0.0 . . . . ? C77 C78 C79 N3 0.0 . . . . ? C75 N3 C79 C78 0.0 . . . . ? Pd1 N3 C79 C78 -179.0(18) . . . . ? C84 N11 C80 C81 0.0 . . . . ? Pd3 N11 C80 C81 -171(2) . . . . ? N11 C80 C81 C82 0.0 . . . . ? N11 C80 C81 C85 -164(4) . . . . ? C80 C81 C82 C83 0.0 . . . . ? C85 C81 C82 C83 165(4) . . . . ? C81 C82 C83 C84 0.0 . . . . ? C82 C83 C84 N11 0.0 . . . . ? C80 N11 C84 C83 0.0 . . . . ? Pd3 N11 C84 C83 169(2) . . . . ? C80 C81 C85 O18 139(4) . . . . ? C82 C81 C85 O18 -26(7) . . . . ? C80 C81 C85 O17 -7(6) . . . . ? C82 C81 C85 O17 -171(3) . . . . ? O18 C85 O17 C91 7(12) . . . 7 ? C81 C85 O17 C91 152(10) . . . 7 ? C72 C73 C86 O20 -177(4) . . . . ? C74 C73 C86 O20 -7(6) . . . . ? C72 C73 C86 O19 -37(5) . . . . ? C74 C73 C86 O19 132(3) . . . . ? O20 C86 O19 C101 -35(16) . . . 7 ? C73 C86 O19 C101 -175(15) . . . 7 ? C77 C76 C87 O22 -20(6) . . . . ? C75 C76 C87 O22 177(4) . . . . ? C77 C76 C87 O21 -165(3) . . . . ? C75 C76 C87 O21 32(4) . . . . ? O22 C87 O21 C94 -15(7) . . . . ? C76 C87 O21 C94 130(3) . . . . ? C93 C88 C89 C90 0.0 . . . . ? C88 C89 C90 C91 0.0 . . . . ? C89 C90 C91 C92 0.0 . . . . ? C89 C90 C91 O17 -171(3) . . . 7 ? C90 C91 C92 C93 0.0 . . . . ? O17 C91 C92 C93 172(2) 7 . . . ? C90 C91 C92 C97 180.0 . . . . ? O17 C91 C92 C97 -8(2) 7 . . . ? C91 C92 C93 C94 180.0 . . . . ? C97 C92 C93 C94 0.0 . . . . ? C91 C92 C93 C88 0.0 . . . . ? C97 C92 C93 C88 180.0 . . . . ? C89 C88 C93 C94 180.0 . . . . ? C89 C88 C93 C92 0.0 . . . . ? C92 C93 C94 C95 0.0 . . . . ? C88 C93 C94 C95 180.0 . . . . ? C92 C93 C94 O21 -170.2(18) . . . . ? C88 C93 C94 O21 9.8(18) . . . . ? C87 O21 C94 C93 110(3) . . . . ? C87 O21 C94 C95 -54(5) . . . . ? C93 C94 C95 C96 0.0 . . . . ? O21 C94 C95 C96 160(4) . . . . ? C94 C95 C96 C97 0.0 . . . . ? C95 C96 C97 C92 0.0 . . . . ? C93 C92 C97 C96 0.0 . . . . ? C91 C92 C97 C96 180.0 . . . . ? C103 C98 C99 C100 0.0 . . . . ? C98 C99 C100 C101 0.0 . . . . ? C99 C100 C101 C102 0.0 . . . . ? C99 C100 C101 O19 -162(3) . . . 7 ? C100 C101 C102 C103 0.0 . . . . ? O19 C101 C102 C103 164(3) 7 . . . ? C100 C101 C102 C107 180.0 . . . . ? O19 C101 C102 C107 -16(3) 7 . . . ? C101 C102 C103 C104 180.0 . . . . ? C107 C102 C103 C104 0.0 . . . . ? C101 C102 C103 C98 0.0 . . . . ? C107 C102 C103 C98 180.0 . . . . ? C99 C98 C103 C104 180.0 . . . . ? C99 C98 C103 C102 0.0 . . . . ? C102 C103 C104 C105 0.0 . . . . ? C98 C103 C104 C105 180.0 . . . . ? C102 C103 C104 O24 175(3) . . . . ? C98 C103 C104 O24 -5(3) . . . . ? C103 C104 C105 C106 0.0 . . . . ? O24 C104 C105 C106 -171(5) . . . . ? C104 C105 C106 C107 0.0 . . . . ? C105 C106 C107 C102 0.0 . . . . ? C103 C102 C107 C106 0.0 . . . . ? C101 C102 C107 C106 180.0 . . . . ? O23 C69 O24 C104 57(9) . . . . ? C67 C69 O24 C104 -157(4) . . . . ? C105 C104 O24 C69 65(6) . . . . ? C103 C104 O24 C69 -107(4) . . . . ? O25 N12 O26 O27 100(4) . . . 7_556 ? O26 N12 O26 O27 -80(4) 7_556 . . 7_556 ? O27 N12 O26 O27 -132(6) . . . 7_556 ? O25 N12 O27 O26 -101(4) . . . 7_556 ? O26 N12 O27 O26 130(6) . . . 7_556 ? O27 N12 O27 O26 79(4) 7_556 . . 7_556 ?