#------------------------------------------------------------------------------ #$Date: 2024-06-08 01:14:12 +0300 (Sat, 08 Jun 2024) $ #$Revision: 292262 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/18/1571802.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_1571802 loop_ _publ_author_name 'Mont\`a-Gonz\'alez, Giovanni' 'Bastante-Rodr\'iguez, David' 'Garcia-Fernandez, Alba' 'Lusby, Paul' 'Martinez-Manez, Ramon' 'Mart\'i Centelles, Vicente' _publ_section_title ; Comparing Organic and Metallo-Organic Hydrazone Molecular Cages as Potential Carriers for Doxorubicin Delivery ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC02294G _journal_year 2024 _chemical_formula_moiety '0.5(C104 H81 N24 O12 Pd2), 2(C2 H6 O S), 0.5(N O3), 0.5(N1 O1.667)' _chemical_formula_sum 'C56 H52.5 N13 O10.5 Pd S2' _chemical_formula_weight 1246.13 _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _atom_sites_solution_hydrogens mixed _audit_creation_date 2023-07-14 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272) ; _audit_update_record ; 2023-09-18 deposited with the CCDC. 2024-06-07 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 113.508(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 19.6620(13) _cell_length_b 23.7645(17) _cell_length_c 19.8456(14) _cell_measurement_reflns_used 9255 _cell_measurement_temperature 120.0 _cell_measurement_theta_max 24.200 _cell_measurement_theta_min 2.237 _cell_volume 8503.4(10) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 120.0 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measurement_device_type 'Bruker D8 Venture Diffractometer' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0595 _diffrn_reflns_av_unetI/netI 0.0565 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_number 113633 _diffrn_reflns_point_group_measured_fraction_full 0.993 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 25.391 _diffrn_reflns_theta_min 2.066 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 0.315 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6464 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0819 before and 0.0599 after correction. The Ratio of minimum to maximum transmission is 0.8674. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 0.973 _exptl_crystal_description Hexagonal _exptl_crystal_F_000 2566 _exptl_crystal_recrystallization_method 'Vapour deposition' _exptl_crystal_size_max 0.201 _exptl_crystal_size_mid 0.164 _exptl_crystal_size_min 0.056 _refine_diff_density_max 0.651 _refine_diff_density_min -0.327 _refine_diff_density_rms 0.051 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.487(17) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1522 _refine_ls_number_reflns 31019 _refine_ls_number_restraints 346 _refine_ls_restrained_S_all 1.049 _refine_ls_R_factor_all 0.0628 _refine_ls_R_factor_gt 0.0449 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0636P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1073 _refine_ls_wR_factor_ref 0.1162 _reflns_Friedel_coverage 0.938 _reflns_Friedel_fraction_full 0.988 _reflns_Friedel_fraction_max 0.986 _reflns_number_gt 24654 _reflns_number_total 31019 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc02294g2.cif _cod_data_source_block mo_gm2560bis_0m_a_july2023 _cod_original_formula_sum 'C56 H52.50 N13 O10.50 Pd S2' _cod_database_code 1571802 _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_max 0.983 _shelx_estimated_absorpt_t_min 0.939 _olex2_refinement_description ; 1. Twinned data refinement Scales: 0.513(17) 0.487(17) 2. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 3. Restrained distances C01N-C01F 1.4 with sigma of 0.005 C03I-C01N 1.4 with sigma of 0.005 C03V-C03D 1.4 with sigma of 0.005 C03W-C03V 1.4 with sigma of 0.005 C03W-C03I 1.4 with sigma of 0.005 C03D-C01F 1.4 with sigma of 0.005 C23-C04D 1.4 with sigma of 0.01 C04J-C03N 1.4 with sigma of 0.01 C23-C050 1.4 with sigma of 0.01 C04Y-C04D 1.4 with sigma of 0.01 C04Y-C03N 1.4 with sigma of 0.01 C050-C04J 1.4 with sigma of 0.01 C02F-C01O 1.4 with sigma of 0.01 C032-C02F 1.4 with sigma of 0.01 C032-C01Y 1.4 with sigma of 0.01 C01V-C01O 1.4 with sigma of 0.01 O5-N7 1.25 with sigma of 0.01 N7-O10 1.25 with sigma of 0.01 N7-O5 1.25 with sigma of 0.01 O10-N7 = N7-O5 1.25 with sigma of 0.01 O10-O5 2.165 with sigma of 0.02 4. Rigid bond restraints C014, C01X, C01S, C018, C012, C02W with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C03A, C044, C04P, C03B, C01T with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C01T, C03A, C044, C04P, C03B with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C02W, C014, C01X, C01S, C018, C012 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C02E, C01Q, C011, C03R, C039, C03C with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C039, C03R, C011, C01Q, C02E, C03C with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C01F, C03D, C03V, C03W, C03I, C01N with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C01R, C01I, C02S, C02A, C047 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C036, C042, C01L, C01E, C028 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C043, C04B, C03G, C02Q, C02I, C02L with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C03V, C03D, C01F, C01N, C03I, C03W with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C04Y, C04D, C23, C050, C04J, C03N with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C012, C02W, C014, C01X, C01S, C018 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C046, C03E, C02P, C03M, C02X, C03P with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C02L, C043, C04B, C03G, C02Q, C02I with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C033, C030, C021, C01M, C02M with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C03W, C03V, C03D, C01F, C01N, C03I with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C04D, C04Y, C03N, C04J, C050, C23 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005 C022, C02U, C038, C023, C00P with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C33, C31, C29, C22, C35, C27 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C03G, C04B, C043, C02L, C02I, C02Q with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C04B, C03G, C02Q, C02I, C02L, C043 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 C04J, C050, C23, C04D, C04Y, C03N with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 5. Uiso/Uaniso restraints and constraints Uanis(N1) \\sim Ueq, Uanis(C029) \\sim Ueq, Uanis(C01M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(N1) \\sim Ueq, Uanis(C01M) \\sim Ueq, Uanis(C02W) \\sim Ueq, Uanis(C012) \\sim Ueq, Uanis(O009) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C01T) \\sim Ueq, Uanis(C04P) \\sim Ueq, Uanis(C03A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(N00T) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C055) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C012) \\sim Ueq, Uanis(C02W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C03C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C03S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C033) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C02W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(N01K) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C048) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C03K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C03V) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C04Y) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C012) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(N02H) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(N02J) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(N00J) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(O009) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(C02U) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1 Uanis(O04T) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(O10) \\sim Ueq, Uanis(N29) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(N7) \\sim Ueq, Uanis(N51) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(O10) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C38) \\sim Ueq, Uanis(C03K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(O51) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(N00Y) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 6. Others Fixed Sof: N51(0.33333) N7(0.33333) O10(0.33333) N29(0.33333) O5(0.33333) 7.a Riding coordinates: N027(H027) 7.b Aromatic/amide H refined with riding coordinates: N00D(H00D), N00H(H00H), N00I(H00I), N00J(H00J), C00P(H00P), C010(H010), C011(H011), C014(H014), C018(H018), N01A(H01A), C01D(H01D), C01H(H01H), C01J(H01J), C01L(H01L), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), N01W(H01W), C01Y(H01Y), C020(H020), C021(H021), C022(H022), N026(H026), C028(H028), C029(H029), C02A(H02A), C02C(H02C), C02F(H02F), C02G(H02G), N02H(H02H), C02I(H02I), C02M(H02M), C02O(H02O), C02Q(H02Q), C02S(H02S), C02U(H02U), C02W(H02W), C02X(H02X), C02Z(H02Z), C030(H030), C031(H031), C033(H033), C036(H036), C038(H038), C039(H039), C03A(H03A), C03C(H03C), C03D(H03D), C03E(H03E), C03H(H03H), C03I(H03I), C03L(H03L), C03M(H03M), C03N(H03N), C03O(H03O), C03V(H03V), C040(H040), C041(H041), C042(H042), C043(H043), C044(H044), C046(H046), C047(H047), C04A(H04A), C04B(H04B), C04P(H04P), C04Q(H04Q), C04Y(H04Y), C050(H050), C23(H23), C29(H29), C31(H31), C35(H35), C27(H27) 7.c Idealised Me refined as rotating group: C03K(H03B,H03F,H03G), C04F(H04C,H04D,H04E), C055(H05A,H05B,H05C), C38(H38A, H38B,H38C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C65(H65A,H65B,H65C), C56(H56A,H56B,H56C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL mo_gm2560bis_0m_a_a.res in P2(1) mo_gm2560bis_0m_a_july2023.res created by SHELXL-2019/3 at 19:11:24 on 14-Jul-2023 REM Old TITL mo_GM2560bis_0m_a.res in P2(1) REM SHELXT solution in P2(1): R1 0.163, Rweak 0.038, Alpha 0.004 REM 2.390 for 13 systematic absences, Orientation as input REM Flack x = 0.499 ( 0.006 ) from 10220 Parsons' quotients REM Formula found by SHELXT: C107 N48 O30 Pd2 S3 CELL 0.71073 19.662 23.7645 19.8456 90 113.508 90 ZERR 4 0.0013 0.0017 0.0014 0 0.002 0 LATT -1 SYMM -X,0.5+Y,-Z SFAC C H N O Pd S UNIT 224 210 52 42 4 8 ISOR 0.01 0.02 N1 C029 C01M ISOR 0.005 0.01 N1 C01M C02W C012 O009 DELU C014 C01X C01S C018 C012 C02W DELU C03A C044 C04P C03B C01T DELU C01T C03A C044 C04P C03B ISOR 0.005 0.01 C01T C04P C03A DELU C02W C014 C01X C01S C018 C012 ISOR 0.005 0.01 N00T DELU C02E C01Q C011 C03R C039 C03C DELU C039 C03R C011 C01Q C02E C03C ISOR 0.005 0.01 C055 ISOR 0.005 0.01 C012 C02W ISOR 0.005 0.01 C03C ISOR 0.005 0.01 C03S DELU C01F C03D C03V C03W C03I C01N ISOR 0.005 0.01 C033 ISOR 0.005 0.01 C02W DELU C01R C01I C02S C02A C047 ISOR 0.005 0.01 N01K ISOR 0.005 0.01 C048 DELU C036 C042 C01L C01E C028 ISOR 0.01 0.02 C03K DELU C043 C04B C03G C02Q C02I C02L DFIX 1.4 0.005 C01N C01F DFIX 1.4 0.005 C03I C01N DFIX 1.4 0.005 C03V C03D DELU 0.005 0.005 C03V C03D C01F C01N C03I C03W DFIX 1.4 0.005 C03W C03V DFIX 1.4 0.005 C03W C03I DFIX 1.4 0.005 C03D C01F ISOR 0.001 0.002 C03V DFIX 1.4 0.01 C23 C04D DFIX 1.4 0.01 C04J C03N DFIX 1.4 0.01 C23 C050 DFIX 1.4 0.01 C04Y C04D DFIX 1.4 0.01 C04Y C03N DFIX 1.4 0.01 C050 C04J ISOR 0.001 0.002 C04Y DELU 0.005 0.005 C04Y C04D C23 C050 C04J C03N ISOR 0.001 0.002 N1 DELU 0.005 0.005 C012 C02W C014 C01X C01S C018 ISOR 0.001 0.002 C012 DELU 0.005 0.005 C046 C03E C02P C03M C02X C03P DELU 0.005 0.005 C02L C043 C04B C03G C02Q C02I DFIX 1.4 0.01 C02F C01O DFIX 1.4 0.01 C032 C02F DELU 0.005 0.005 C033 C030 C021 C01M C02M DFIX 1.4 0.01 C032 C01Y DFIX 1.4 0.01 C01V C01O DELU 0.005 0.005 C03W C03V C03D C01F C01N C03I ISOR 0.001 0.002 N02H ISOR 0.001 0.002 N02J DELU 0.005 0.005 C04D C04Y C03N C04J C050 C23 ISOR 0.001 0.002 N00J ISOR 0.005 0.01 O009 DELU C022 C02U C038 C023 C00P ISOR 0.05 0.1 C02U DELU C33 C31 C29 C22 C35 C27 ISOR 0.005 0.01 O04T ISOR 0.005 0.01 O10 N29 ISOR 0.005 0.01 N7 N51 DFIX 1.25 0.01 O5 N7 ISOR 0.001 0.002 O10 O5 ISOR 0.01 0.02 C39 ISOR 0.01 0.02 C56 DELU C03G C04B C043 C02L C02I C02Q DELU C04B C03G C02Q C02I C02L C043 DFIX 1.25 0.01 N7 O10 DFIX 1.25 0.01 N7 O5 DANG 2.165 0.02 O10 O5 DFIX 1.25 0.01 O10 N7 N7 O5 DELU C04J C050 C23 C04D C04Y C03N ISOR 0.01 0.02 C38 C03K ISOR 0.01 0.02 O51 ISOR 0.01 0.02 N00Y ISOR 0.01 0.02 C38 L.S. 20 PLAN 20 SIZE 0.056 0.164 0.201 TEMP -153.15 CONF list 4 more -3 BOND $H ABIN fmap 2 acta TWIN -1 0 0 0 -1 0 0 0 -1 -4 REM REM REM WGHT 0.063600 BASF 0.48657 FVAR 0.30071 PD01 5 -0.033655 0.015358 0.815649 11.00000 0.03616 0.04132 = 0.03564 0.00543 0.01840 0.00313 PD02 5 0.475384 0.164243 0.221843 11.00000 0.05940 0.03781 = 0.03370 0.00365 0.02108 -0.00176 S003 6 0.569500 0.197174 1.053362 11.00000 0.10689 0.06787 = 0.07296 0.00790 0.06481 0.00823 S006 6 -0.121568 -0.044433 -0.025150 11.00000 0.15091 0.09548 = 0.13762 0.03280 0.11884 0.01792 O008 4 -0.108396 -0.014369 -0.084558 11.00000 0.05732 0.06103 = 0.04590 0.00577 0.03194 -0.01662 O009 4 0.661127 -0.130060 0.856696 11.00000 0.05575 0.08313 = 0.05468 0.02658 0.03471 0.00958 N00A 3 0.004335 0.087937 0.868483 11.00000 0.02817 0.04979 = 0.02955 0.01105 0.01864 0.00976 O00B 4 0.443212 -0.117049 1.019906 11.00000 0.03067 0.08460 = 0.04039 0.01220 0.00967 0.00646 N00C 3 -0.126815 0.054139 0.748976 11.00000 0.02870 0.03869 = 0.01928 -0.00440 0.00809 0.00202 N00D 3 0.365056 -0.079041 0.912755 11.00000 0.03022 0.03857 = 0.05925 0.01136 0.02246 0.00627 AFIX 43 H00D 2 0.357228 -0.067747 0.868035 11.00000 -1.20000 AFIX 0 O00E 4 0.194544 0.356705 0.921993 11.00000 0.09539 0.05538 = 0.06998 -0.01330 0.06367 -0.02037 N00F 3 0.308784 -0.078850 0.164625 11.00000 0.05798 0.04392 = 0.04124 0.01004 0.02407 0.00422 N00G 3 0.511031 0.237162 0.273498 11.00000 0.05204 0.04266 = 0.02909 0.01217 0.01342 0.00523 N00H 3 0.269189 -0.111016 0.196291 11.00000 0.08051 0.05545 = 0.04959 -0.02124 0.04690 -0.03329 AFIX 43 H00H 2 0.267245 -0.101306 0.238276 11.00000 -1.20000 AFIX 0 N00I 3 0.662695 0.003752 0.577394 11.00000 0.04646 0.06310 = 0.06088 0.02249 0.02215 0.00919 AFIX 43 H00I 2 0.630479 0.020280 0.591455 11.00000 -1.20000 AFIX 0 N00J 3 0.185622 0.280829 0.847271 11.00000 0.04231 0.04405 = 0.04043 -0.00090 0.01933 -0.00055 AFIX 43 H00J 2 0.194137 0.266289 0.810596 11.00000 -1.20000 AFIX 0 N00K 3 0.567258 0.126025 0.293600 11.00000 0.06116 0.02480 = 0.04863 -0.00291 0.03356 -0.00081 N00L 3 0.060401 -0.023534 0.883603 11.00000 0.04128 0.03734 = 0.05090 -0.01098 0.02996 -0.00412 O00M 4 -0.256902 0.275034 0.486555 11.00000 0.08569 0.06760 = 0.06005 0.02075 0.04266 0.02443 N00N 3 0.310718 -0.075602 0.937238 11.00000 0.04499 0.03574 = 0.06210 0.00138 0.02579 0.00062 N00O 3 0.143252 0.252852 0.878461 11.00000 0.03174 0.05551 = 0.03484 0.00109 0.00980 -0.00851 C00P 1 0.047011 0.119841 0.847343 11.00000 0.03021 0.03374 = 0.04300 0.00468 0.01893 0.00408 AFIX 43 H00P 2 0.058172 0.107639 0.807310 11.00000 -1.20000 AFIX 0 N1 3 0.672136 0.022076 0.514905 11.00000 0.05478 0.05602 = 0.05446 -0.00026 0.02347 -0.00041 O00R 4 0.542661 0.189644 1.114109 11.00000 0.07501 0.07436 = 0.06539 0.01412 0.04372 0.00665 C00S 1 0.213010 0.331436 0.876155 11.00000 0.05425 0.04787 = 0.03075 -0.00809 0.02475 0.00038 N00T 3 0.382321 0.200821 0.152901 11.00000 0.04642 0.03394 = 0.02128 0.00109 0.00463 -0.00195 C00U 1 0.433820 -0.100544 0.958402 11.00000 0.04436 0.04009 = 0.04664 -0.01062 0.02069 -0.00381 N00W 3 -0.070703 -0.058322 0.759420 11.00000 0.03547 0.04947 = 0.03517 0.00930 0.01382 0.01223 C00X 1 -0.186159 0.108272 0.638536 11.00000 0.02741 0.05383 = 0.04617 -0.00260 0.00032 0.00252 N00Y 3 0.130483 0.249369 0.101008 11.00000 0.06023 0.07598 = 0.03084 -0.01279 0.02856 -0.01944 O00Z 4 0.232792 -0.171248 0.100663 11.00000 0.08418 0.08043 = 0.05355 -0.02468 0.03430 -0.03562 C010 1 -0.130186 0.071972 0.680861 11.00000 0.05369 0.03063 = 0.03529 0.00336 0.01633 0.00447 AFIX 43 H010 2 -0.094283 0.059320 0.663460 11.00000 -1.20000 AFIX 0 C011 1 0.693274 -0.117397 0.689353 11.00000 0.04074 0.06716 = 0.04137 0.01083 0.01732 0.00167 AFIX 43 H011 2 0.707137 -0.141114 0.658414 11.00000 -1.20000 AFIX 0 C012 1 0.604625 -0.115996 0.878690 11.00000 0.04151 0.04265 = 0.04146 0.00057 0.01776 -0.00114 C014 1 0.475991 -0.100511 0.852749 11.00000 0.03577 0.07764 = 0.04719 0.00505 0.01688 0.00585 AFIX 43 H014 2 0.426674 -0.093878 0.818398 11.00000 -1.20000 AFIX 0 O015 4 0.062852 -0.285537 0.272406 11.00000 0.13127 0.09905 = 0.08908 -0.05697 0.08382 -0.08614 O016 4 -0.004996 0.287406 0.020139 11.00000 0.06044 0.10049 = 0.03550 0.00166 0.02461 -0.00601 C018 1 0.618610 -0.118958 0.952395 11.00000 0.04603 0.03799 = 0.04593 0.02605 0.02112 0.01317 AFIX 43 H018 2 0.667845 -0.125551 0.986961 11.00000 -1.20000 AFIX 0 N01A 3 0.074820 0.249219 0.128112 11.00000 0.06325 0.06972 = 0.03632 -0.01568 0.01647 -0.01724 AFIX 43 H01A 2 0.082018 0.235658 0.171697 11.00000 -1.20000 AFIX 0 O01B 4 0.411579 0.448204 0.782841 11.00000 0.16631 0.07719 = 0.13016 -0.04828 0.13236 -0.05710 O01C 4 -0.206067 0.317994 0.194983 11.00000 0.10030 0.09196 = 0.07011 0.02482 0.05966 0.03549 C01D 1 -0.046896 -0.071730 0.705990 11.00000 0.07435 0.04225 = 0.04564 0.00701 0.04017 0.01385 AFIX 43 H01D 2 -0.020652 -0.044401 0.690826 11.00000 -1.20000 AFIX 0 C01E 1 0.256407 0.228044 0.123528 11.00000 0.05429 0.03790 = 0.03634 -0.00127 0.02120 -0.00124 C01F 1 0.265022 0.359708 0.850038 11.00000 0.07151 0.04146 = 0.04790 -0.00571 0.03633 -0.00232 O01G 4 0.758028 -0.058580 0.605296 11.00000 0.11142 0.10013 = 0.11818 0.05770 0.08694 0.04555 C01H 1 -0.179700 0.069980 0.770996 11.00000 0.04030 0.05615 = 0.03647 0.01795 0.01856 0.01938 AFIX 43 H01H 2 -0.177415 0.057494 0.817326 11.00000 -1.20000 AFIX 0 C01I 1 0.380512 0.000438 0.168414 11.00000 0.05564 0.03630 = 0.03120 0.00312 0.01760 -0.00476 C01J 1 -0.238012 0.104245 0.727976 11.00000 0.04246 0.05855 = 0.04246 -0.00061 0.01752 0.00745 AFIX 43 H01J 2 -0.276300 0.114777 0.743217 11.00000 -1.20000 AFIX 0 N01K 3 0.439983 0.088848 0.170617 11.00000 0.05470 0.04095 = 0.04913 0.01128 0.02629 0.00020 C01L 1 0.251415 0.251395 0.055173 11.00000 0.04557 0.05348 = 0.03574 0.00328 0.00237 -0.01100 AFIX 43 H01L 2 0.208123 0.269564 0.021598 11.00000 -1.20000 AFIX 0 C01M 1 0.632044 0.079558 0.409534 11.00000 0.04702 0.03985 = 0.03587 0.00513 0.02306 0.00235 C01N 1 0.307321 0.330756 0.819224 11.00000 0.04791 0.05329 = 0.07149 -0.01745 0.03795 -0.01613 AFIX 43 H01N 2 0.300388 0.291300 0.812058 11.00000 -1.20000 AFIX 0 C01O 1 0.599852 0.308664 0.308434 11.00000 0.10497 0.05797 = 0.07390 -0.01010 0.05821 -0.02436 AFIX 43 H01O 2 0.637183 0.328804 0.299531 11.00000 -1.20000 AFIX 0 C01P 1 -0.237720 0.122547 0.661046 11.00000 0.05008 0.05761 = 0.05449 0.01438 0.01460 0.00932 AFIX 43 H01P 2 -0.276710 0.146374 0.630716 11.00000 -1.20000 AFIX 0 C01Q 1 0.679108 -0.140772 0.748230 11.00000 0.04549 0.04995 = 0.05058 0.00569 0.01696 -0.01151 AFIX 43 H01Q 2 0.681136 -0.180325 0.755728 11.00000 -1.20000 AFIX 0 C01R 1 0.405898 0.053244 0.201350 11.00000 0.06746 0.04496 = 0.02730 0.00328 0.02780 0.00443 AFIX 43 H01R 2 0.399330 0.063914 0.244500 11.00000 -1.20000 AFIX 0 C01S 1 0.562173 -0.112499 0.977262 11.00000 0.04628 0.04254 = 0.02660 0.01406 0.01609 0.00048 AFIX 43 H01S 2 0.573315 -0.113470 1.028438 11.00000 -1.20000 AFIX 0 C01T 1 0.117903 -0.029180 0.865694 11.00000 0.03023 0.05029 = 0.03673 -0.00011 0.00658 0.00167 AFIX 43 H01T 2 0.112434 -0.019702 0.817294 11.00000 -1.20000 AFIX 0 C01U 1 0.120362 0.204052 0.849313 11.00000 0.03174 0.04905 = 0.02940 0.00095 0.01506 -0.00596 AFIX 43 H01U 2 0.131046 0.190274 0.809659 11.00000 -1.20000 AFIX 0 C01V 1 0.569763 0.263882 0.266162 11.00000 0.06700 0.05514 = 0.03855 0.00925 0.02967 -0.00037 AFIX 43 H01V 2 0.588604 0.250791 0.231742 11.00000 -1.20000 AFIX 0 N01W 3 -0.214335 0.172356 0.542483 11.00000 0.04672 0.08502 = 0.04742 0.02136 0.02508 0.02033 AFIX 43 H01W 2 -0.239808 0.191425 0.562570 11.00000 -1.20000 AFIX 0 C01X 1 0.492157 -0.104916 0.929055 11.00000 0.03940 0.05085 = 0.04010 0.00450 0.01414 -0.00070 C01Y 1 0.487946 0.254518 0.323466 11.00000 0.04943 0.04590 = 0.03042 0.00725 0.02158 0.01072 AFIX 43 H01Y 2 0.447392 0.235669 0.328043 11.00000 -1.20000 AFIX 0 C020 1 -0.181377 0.126870 0.569466 11.00000 0.05144 0.05285 = 0.03927 -0.00651 0.01727 -0.00045 AFIX 43 H020 2 -0.155144 0.105923 0.546752 11.00000 -1.20000 AFIX 0 C021 1 0.691366 0.068879 0.389228 11.00000 0.07085 0.05225 = 0.06111 0.02023 0.04624 0.01515 AFIX 43 H021 2 0.733080 0.048126 0.421126 11.00000 -1.20000 AFIX 0 C022 1 -0.007450 0.104342 0.928822 11.00000 0.05816 0.03404 = 0.05365 -0.00362 0.02581 -0.01052 AFIX 43 H022 2 -0.035418 0.080186 0.946214 11.00000 -1.20000 AFIX 0 C023 1 0.076396 0.170664 0.881244 11.00000 0.02797 0.04387 = 0.04017 0.00713 0.01723 -0.00009 O025 4 0.615234 0.348931 0.629476 11.00000 0.08127 0.11079 = 0.07316 -0.01441 0.04615 -0.01362 N026 3 -0.007596 -0.197250 0.543392 11.00000 0.13549 0.04024 = 0.06785 -0.00972 0.06487 -0.01183 AFIX 43 H026 2 0.003996 -0.168359 0.522314 11.00000 -1.20000 AFIX 0 N027 3 -0.207280 0.190322 0.477747 11.00000 0.07284 0.08469 = 0.03449 0.02211 0.03848 0.02248 AFIX 3 H027 2 -0.161789 0.183352 0.482077 11.00000 -1.20000 AFIX 0 C028 1 0.323831 0.203741 0.168787 11.00000 0.07059 0.03600 = 0.03720 0.00773 0.01675 -0.01058 AFIX 43 H028 2 0.327566 0.188245 0.214259 11.00000 -1.20000 AFIX 0 C029 1 0.623689 0.059037 0.475009 11.00000 0.06245 0.04839 = 0.04578 0.00637 0.01904 0.00149 AFIX 43 H029 2 0.584827 0.071945 0.488042 11.00000 -1.20000 AFIX 0 C02A 1 0.429304 0.022313 0.078096 11.00000 0.10901 0.04953 = 0.04790 -0.01478 0.05051 -0.02137 AFIX 43 H02A 2 0.438155 0.012514 0.035886 11.00000 -1.20000 AFIX 0 C02C 1 0.340737 -0.033890 0.201851 11.00000 0.06730 0.03847 = 0.04042 -0.00330 0.02198 0.00024 AFIX 43 H02C 2 0.338241 -0.024293 0.247278 11.00000 -1.20000 AFIX 0 C02E 1 0.663025 -0.106735 0.792581 11.00000 0.03794 0.05703 = 0.06135 0.02340 0.03376 0.01455 C02F 1 0.580649 0.327404 0.363412 11.00000 0.07036 0.05282 = 0.04452 0.00451 0.01966 -0.01315 AFIX 43 H02F 2 0.606366 0.357350 0.395015 11.00000 -1.20000 AFIX 0 C02G 1 0.013510 -0.312693 0.356802 11.00000 0.06622 0.06426 = 0.07611 -0.03316 0.04427 -0.01455 AFIX 43 H02G 2 -0.001988 -0.346813 0.330088 11.00000 -1.20000 AFIX 0 N02H 3 0.504113 0.355869 0.533401 11.00000 0.07255 0.07294 = 0.07130 0.00010 0.02952 0.00037 AFIX 43 H02H 2 0.456377 0.362971 0.518144 11.00000 -1.20000 AFIX 0 C02I 1 -0.116402 0.298456 0.070743 11.00000 0.07135 0.07576 = 0.04015 0.01189 0.03790 0.01551 AFIX 43 H02I 2 -0.127567 0.304556 0.020122 11.00000 -1.20000 AFIX 0 N02J 3 0.535355 0.337817 0.485752 11.00000 0.06678 0.06743 = 0.06566 -0.00140 0.02732 -0.00044 C02L 1 -0.046117 0.277939 0.116407 11.00000 0.05743 0.04483 = 0.04207 0.00440 0.02863 -0.00072 C02M 1 0.569313 0.108011 0.356256 11.00000 0.05275 0.03992 = 0.03292 0.00004 0.02443 -0.00774 AFIX 43 H02M 2 0.527094 0.114009 0.367297 11.00000 -1.20000 AFIX 0 C02O 1 -0.128324 -0.147625 0.746496 11.00000 0.11626 0.03687 = 0.08924 0.02223 0.06354 -0.00766 AFIX 43 H02O 2 -0.157142 -0.173348 0.760744 11.00000 -1.20000 AFIX 0 C02P 1 -0.203095 0.296859 0.263535 11.00000 0.08386 0.06795 = 0.05157 0.01051 0.03880 -0.00264 C02Q 1 -0.170391 0.310132 0.098056 11.00000 0.08034 0.06658 = 0.05670 0.02565 0.04938 0.03702 AFIX 43 H02Q 2 -0.218279 0.323800 0.067697 11.00000 -1.20000 AFIX 0 N02R 3 -0.028140 -0.188352 0.599124 11.00000 0.06906 0.05401 = 0.05851 -0.00777 0.02857 0.00548 C02S 1 0.392586 -0.014144 0.103857 11.00000 0.06878 0.04957 = 0.04996 -0.01663 0.02404 -0.02058 AFIX 43 H02S 2 0.375015 -0.048936 0.079568 11.00000 -1.20000 AFIX 0 C02U 1 0.018204 0.152616 0.964944 11.00000 0.06269 0.05984 = 0.04908 -0.02196 0.03930 -0.00827 AFIX 43 H02U 2 0.006894 0.162835 1.005597 11.00000 -1.20000 AFIX 0 C02W 1 0.533504 -0.106059 0.829067 11.00000 0.04925 0.07066 = 0.04627 0.01303 0.02174 0.00630 AFIX 43 H02W 2 0.523414 -0.102943 0.778245 11.00000 -1.20000 AFIX 0 C02X 1 -0.211329 0.225081 0.338629 11.00000 0.10466 0.05917 = 0.07642 0.01572 0.06283 0.00870 AFIX 43 H02X 2 -0.210941 0.185923 0.348408 11.00000 -1.20000 AFIX 0 C02Y 1 -0.228964 0.243689 0.454617 11.00000 0.06657 0.06953 = 0.04491 0.00764 0.03329 0.01716 C02Z 1 0.487348 0.317092 0.426382 11.00000 0.12365 0.05923 = 0.05336 -0.00834 0.05436 -0.02220 AFIX 43 H02Z 2 0.436432 0.312595 0.417339 11.00000 -1.20000 AFIX 0 C030 1 0.689341 0.088373 0.323224 11.00000 0.05685 0.06344 = 0.05464 0.00974 0.04326 0.01405 AFIX 43 H030 2 0.731037 0.083833 0.310947 11.00000 -1.20000 AFIX 0 C031 1 -0.001127 -0.304622 0.416429 11.00000 0.08427 0.04880 = 0.05719 -0.01247 0.04079 -0.01864 AFIX 43 H031 2 -0.024663 -0.333501 0.432393 11.00000 -1.20000 AFIX 0 C032 1 0.520984 0.300044 0.370614 11.00000 0.05152 0.06251 = 0.04415 0.00668 0.02463 -0.00360 C033 1 0.627013 0.114197 0.275794 11.00000 0.05784 0.04124 = 0.03918 -0.00750 0.03315 -0.00401 AFIX 43 H033 2 0.624323 0.124546 0.228558 11.00000 -1.20000 AFIX 0 C034 1 -0.059918 -0.124381 0.672915 11.00000 0.06848 0.03752 = 0.04047 0.00905 0.02210 -0.00093 C035 1 0.050387 -0.273173 0.332625 11.00000 0.06319 0.06212 = 0.04939 -0.00978 0.03119 -0.02543 C036 1 0.374053 0.221005 0.085556 11.00000 0.05617 0.05344 = 0.05377 0.02135 0.02938 0.00688 AFIX 43 H036 2 0.414068 0.216688 0.070659 11.00000 -1.20000 AFIX 0 C038 1 0.063166 0.188763 0.941219 11.00000 0.05985 0.05872 = 0.02863 -0.01377 0.01640 -0.01942 AFIX 43 H038 2 0.082727 0.223228 0.965455 11.00000 -1.20000 AFIX 0 C039 1 0.665659 -0.027843 0.720750 11.00000 0.04426 0.06567 = 0.03504 0.01558 0.01336 -0.00013 AFIX 43 H039 2 0.658425 0.011158 0.709694 11.00000 -1.20000 AFIX 0 C03A 1 0.066753 -0.037315 0.952683 11.00000 0.04565 0.05729 = 0.05337 0.00582 0.02452 0.00526 AFIX 43 H03A 2 0.025249 -0.032369 0.965170 11.00000 -1.20000 AFIX 0 C03B 1 0.188096 -0.049098 0.916824 11.00000 0.03183 0.05867 = 0.06475 0.02312 0.02854 0.02033 C03C 1 0.653945 -0.049148 0.781645 11.00000 0.05790 0.06016 = 0.04136 0.01350 0.02248 0.01207 AFIX 43 H03C 2 0.640690 -0.025537 0.813111 11.00000 -1.20000 AFIX 0 C03D 1 0.275689 0.417611 0.858248 11.00000 0.10526 0.05191 = 0.07146 -0.02050 0.06721 -0.02438 AFIX 43 H03D 2 0.248006 0.438230 0.879701 11.00000 -1.20000 AFIX 0 C03E 1 -0.199320 0.337170 0.316307 11.00000 0.08452 0.05500 = 0.06397 0.01130 0.04996 0.00933 AFIX 43 H03E 2 -0.190842 0.375636 0.309146 11.00000 -1.20000 AFIX 0 C03G 1 -0.149566 0.300574 0.170821 11.00000 0.09499 0.05513 = 0.04635 0.00561 0.05170 -0.00285 C03H 1 0.250866 -0.054639 0.893697 11.00000 0.02741 0.08637 = 0.05046 -0.00209 0.02389 0.00744 AFIX 43 H03H 2 0.245691 -0.042401 0.846323 11.00000 -1.20000 AFIX 0 C03I 1 0.359256 0.357077 0.798488 11.00000 0.06907 0.06180 = 0.06975 -0.01611 0.04741 -0.02247 AFIX 43 H03I 2 0.389175 0.336259 0.779797 11.00000 -1.20000 AFIX 0 C03K 1 0.507528 0.241395 0.986598 11.00000 0.10573 0.07418 = 0.05455 0.01013 0.04615 -0.03219 AFIX 137 H03B 2 0.461268 0.221045 0.959465 11.00000 -1.50000 H03F 2 0.529506 0.253470 0.952497 11.00000 -1.50000 H03G 2 0.497071 0.274457 1.010409 11.00000 -1.50000 AFIX 0 C03L 1 0.196200 0.230390 0.145947 11.00000 0.06005 0.05871 = 0.03712 0.01289 0.01437 0.01880 AFIX 43 H03L 2 0.203286 0.218155 0.193862 11.00000 -1.20000 AFIX 0 C03M 1 -0.206106 0.241590 0.275508 11.00000 0.07101 0.05947 = 0.05728 0.00671 0.04148 0.00904 AFIX 43 H03M 2 -0.204619 0.214714 0.240685 11.00000 -1.20000 AFIX 0 C03N 1 0.537055 0.361148 0.725966 11.00000 0.03192 0.08208 = 0.05298 -0.01578 0.01391 -0.01496 AFIX 43 H03N 2 0.574368 0.332963 0.742492 11.00000 -1.20000 AFIX 0 C03O 1 -0.033875 -0.137999 0.618404 11.00000 0.09291 0.04376 = 0.07455 -0.01147 0.03427 0.01006 AFIX 43 H03O 2 -0.019848 -0.108157 0.594757 11.00000 -1.20000 AFIX 0 C03P 1 -0.216983 0.261038 0.387680 11.00000 0.07083 0.08263 = 0.04064 0.02255 0.03222 0.01322 C03R 1 0.687046 -0.061726 0.677477 11.00000 0.04906 0.05854 = 0.03956 0.01837 0.01553 0.01359 C03S 1 0.703760 -0.039598 0.615612 11.00000 0.06099 0.06285 = 0.04719 0.00866 0.02867 -0.00747 C03V 1 0.324997 0.446784 0.836527 11.00000 0.05827 0.05816 = 0.05812 0.00086 0.02424 -0.00326 AFIX 43 H03V 2 0.330723 0.486427 0.842099 11.00000 -1.20000 AFIX 0 C03W 1 0.365348 0.415378 0.806409 11.00000 0.09528 0.07205 = 0.06998 -0.03233 0.05251 -0.04641 C03Y 1 0.017851 -0.254319 0.455135 11.00000 0.13348 0.03577 = 0.04851 -0.01427 0.05710 -0.00362 C040 1 -0.103853 -0.161969 0.695339 11.00000 0.10269 0.03451 = 0.06347 -0.00179 0.04517 -0.00515 AFIX 43 H040 2 -0.115826 -0.198057 0.673123 11.00000 -1.20000 AFIX 0 C041 1 -0.111312 -0.094163 0.779400 11.00000 0.04525 0.04690 = 0.04051 0.00304 0.01738 0.00852 AFIX 43 H041 2 -0.128785 -0.083632 0.815859 11.00000 -1.20000 AFIX 0 C042 1 0.315815 0.245095 0.042233 11.00000 0.05228 0.09458 = 0.02869 0.01436 0.01304 -0.01575 AFIX 43 H042 2 0.315773 0.259961 -0.002220 11.00000 -1.20000 AFIX 0 C043 1 -0.033702 0.264844 0.187538 11.00000 0.04865 0.17401 = 0.02540 0.00390 0.01007 -0.02198 AFIX 43 H043 2 0.011385 0.246896 0.217670 11.00000 -1.20000 AFIX 0 C044 1 0.133194 -0.058630 1.005717 11.00000 0.06076 0.09521 = 0.04604 0.01981 0.03380 0.03642 AFIX 43 H044 2 0.137474 -0.068121 1.053746 11.00000 -1.20000 AFIX 0 C045 1 0.010372 0.270971 0.083459 11.00000 0.06171 0.06541 = 0.04713 0.00229 0.03244 -0.01152 C046 1 -0.208192 0.320066 0.379686 11.00000 0.08605 0.07107 = 0.05585 0.01684 0.04061 0.02090 AFIX 43 H046 2 -0.208374 0.346352 0.415679 11.00000 -1.20000 AFIX 0 C047 1 0.454730 0.074565 0.112569 11.00000 0.10984 0.06696 = 0.02829 -0.00031 0.04071 -0.02845 AFIX 43 H047 2 0.481905 0.099261 0.094893 11.00000 -1.20000 AFIX 0 C048 1 0.234696 -0.156891 0.159941 11.00000 0.05838 0.05906 = 0.03857 -0.00789 0.02111 -0.00841 C04A 1 0.052974 -0.215490 0.433294 11.00000 0.08537 0.05783 = 0.05817 -0.01750 0.04598 0.00256 AFIX 43 H04A 2 0.070817 -0.183001 0.463042 11.00000 -1.20000 AFIX 0 C04B 1 -0.086042 0.277333 0.216890 11.00000 0.08770 0.07863 = 0.03788 0.01066 0.03729 -0.01161 AFIX 43 H04B 2 -0.076913 0.269713 0.266752 11.00000 -1.20000 AFIX 0 C04D 1 0.450250 0.421168 0.741268 11.00000 0.09493 0.06123 = 0.07599 0.01174 0.05758 -0.00726 C04F 1 -0.136560 -0.112072 -0.047563 11.00000 0.23728 0.07616 = 0.19007 0.06345 0.18717 0.06865 AFIX 137 H04C 2 -0.180360 -0.115787 -0.093773 11.00000 -1.50000 H04D 2 -0.144880 -0.132416 -0.008568 11.00000 -1.50000 H04E 2 -0.093278 -0.127884 -0.053562 11.00000 -1.50000 AFIX 0 C04H 1 -0.004396 -0.248385 0.519496 11.00000 0.10421 0.04405 = 0.09234 0.00319 0.07798 0.00230 C04J 1 0.515987 0.381077 0.654760 11.00000 0.07843 0.06737 = 0.07169 0.00927 0.04930 0.01260 C04P 1 0.193131 -0.065328 0.984705 11.00000 0.05540 0.07742 = 0.05214 0.01295 0.02027 0.02264 AFIX 43 H04P 2 0.238019 -0.081467 1.018408 11.00000 -1.20000 AFIX 0 C04Q 1 0.065010 -0.219818 0.369381 11.00000 0.07307 0.06974 = 0.06965 -0.00733 0.03390 -0.01587 AFIX 43 H04Q 2 0.082272 -0.188677 0.350611 11.00000 -1.20000 AFIX 0 C04S 1 0.550439 0.361921 0.603872 11.00000 0.05667 0.08050 = 0.06097 -0.01650 0.02885 -0.00400 O04T 4 -0.008554 -0.288354 0.555988 11.00000 0.18206 0.07440 = 0.10890 0.00972 0.08039 0.00124 C04Y 1 0.507147 0.379726 0.774523 11.00000 0.05842 0.06031 = 0.05737 -0.00038 0.02431 -0.00344 AFIX 43 H04Y 2 0.522339 0.366709 0.823631 11.00000 -1.20000 AFIX 0 C050 1 0.459297 0.421666 0.625249 11.00000 0.12460 0.09750 = 0.10959 0.04748 0.09635 0.05039 AFIX 43 H050 2 0.444587 0.435120 0.576385 11.00000 -1.20000 AFIX 0 C055 1 -0.202809 -0.027538 -0.021268 11.00000 0.10943 0.11236 = 0.08701 0.02402 0.04567 0.02209 AFIX 137 H05A 2 -0.193635 -0.009323 0.025870 11.00000 -1.50000 H05B 2 -0.232189 -0.061741 -0.025916 11.00000 -1.50000 H05C 2 -0.230038 -0.001683 -0.061490 11.00000 -1.50000 AFIX 0 C23 1 0.425740 0.441202 0.671114 11.00000 0.18412 0.09116 = 0.09791 0.04333 0.10023 0.08529 AFIX 43 H23 2 0.386610 0.467924 0.653725 11.00000 -1.20000 AFIX 0 O3 4 0.394837 0.139466 0.328232 11.00000 0.10363 0.06234 = 0.06480 0.01194 0.05736 -0.00506 C38 1 0.628476 0.242195 1.090391 11.00000 0.19108 0.14732 = 0.04804 -0.02672 -0.05385 0.04200 AFIX 137 H38A 2 0.643287 0.259774 1.053650 11.00000 -1.50000 H38B 2 0.671828 0.224698 1.128695 11.00000 -1.50000 H38C 2 0.608018 0.270896 1.112504 11.00000 -1.50000 AFIX 0 O2 4 0.047180 0.044736 0.706632 11.00000 0.08259 0.08446 = 0.09221 0.02954 0.05730 0.03155 N57 3 0.374987 0.110839 0.368665 11.00000 0.17013 0.06378 = 0.10923 0.02583 0.10767 0.01545 O1 4 0.396518 0.059611 0.380332 11.00000 0.20508 0.12175 = 0.17524 0.05334 0.12124 0.04012 C29 1 0.175696 -0.236715 0.295962 11.00000 0.09475 0.04539 = 0.06893 -0.00223 0.04540 -0.01481 AFIX 43 H29 2 0.194667 -0.247277 0.346290 11.00000 -1.20000 AFIX 0 C31 1 0.220599 -0.203069 0.266367 11.00000 0.04784 0.06284 = 0.05706 -0.00202 0.02096 -0.01235 AFIX 43 H31 2 0.270357 -0.192995 0.296148 11.00000 -1.20000 AFIX 0 C33 1 0.187922 -0.187079 0.194819 11.00000 0.06114 0.07355 = 0.03117 -0.01056 0.02987 -0.02176 C35 1 0.074098 -0.228333 0.179094 11.00000 0.07606 0.12867 = 0.06060 -0.00546 0.03869 -0.03531 AFIX 43 H35 2 0.022041 -0.231924 0.152509 11.00000 -1.20000 AFIX 0 C22 1 0.109199 -0.251502 0.250935 11.00000 0.08741 0.12056 = 0.04559 -0.03195 0.04782 -0.07035 C27 1 0.117163 -0.200227 0.148132 11.00000 0.06963 0.14995 = 0.05216 0.00060 0.01716 -0.05757 AFIX 43 H27 2 0.098225 -0.190808 0.097425 11.00000 -1.20000 AFIX 0 O13 4 0.335288 0.128701 0.395149 11.00000 0.14045 0.09788 = 0.17320 0.05087 0.11662 0.01919 S21 6 0.286114 -0.050130 0.392151 11.00000 0.10686 0.08969 = 0.09125 -0.00583 0.05354 -0.01346 S37 6 0.501031 0.220016 0.618777 11.00000 0.08060 0.09054 = 0.14133 -0.00580 0.03290 0.01087 O25 4 0.247923 -0.053477 0.309701 11.00000 0.10972 0.09908 = 0.04497 -0.00277 0.03621 -0.03171 C41 1 0.236471 0.006607 0.406318 11.00000 0.13458 0.06021 = 0.31018 -0.04370 0.15064 -0.02524 AFIX 137 H41A 2 0.220955 0.031796 0.363717 11.00000 -1.50000 H41B 2 0.268104 0.027261 0.450455 11.00000 -1.50000 H41C 2 0.192580 -0.007496 0.412707 11.00000 -1.50000 AFIX 0 C39 1 0.261128 -0.104907 0.434805 11.00000 0.17294 0.11301 = 0.18094 -0.00116 0.11336 -0.03060 AFIX 137 H39A 2 0.233107 -0.132978 0.398031 11.00000 -1.50000 H39B 2 0.230255 -0.090452 0.459375 11.00000 -1.50000 H39C 2 0.305848 -0.122367 0.471205 11.00000 -1.50000 AFIX 0 PART 1 N51 3 0.098948 0.029759 0.694146 10.33333 0.06899 0.08429 = 0.07926 0.03082 0.04505 0.00736 PART 0 C65 1 0.501169 0.188766 0.526057 11.00000 0.11809 0.16344 = 0.07714 0.00625 0.01543 -0.03516 AFIX 137 H65A 2 0.536909 0.209493 0.512465 11.00000 -1.50000 H65B 2 0.451510 0.192442 0.486846 11.00000 -1.50000 H65C 2 0.515158 0.148937 0.533091 11.00000 -1.50000 AFIX 0 O51 4 0.450634 0.185632 0.646545 11.00000 0.25010 0.11251 = 0.32342 -0.07632 0.24138 -0.05844 C56 1 0.591284 0.190298 0.677584 11.00000 0.10876 0.10614 = 0.13159 0.02675 0.06157 0.01195 AFIX 137 H56A 2 0.587423 0.149215 0.678509 11.00000 -1.50000 H56B 2 0.606497 0.205103 0.727564 11.00000 -1.50000 H56C 2 0.628200 0.200682 0.658129 11.00000 -1.50000 AFIX 0 PART 2 N7 3 0.099026 0.065114 0.693452 10.33333 0.04290 0.04756 = 0.05137 0.00081 0.02320 -0.01281 O10 4 0.157023 0.087544 0.739073 10.33333 0.16651 0.16585 = 0.16678 -0.00078 0.06459 0.00052 PART 3 N29 3 0.079406 0.046678 0.657510 10.33333 0.03684 0.05840 = 0.05084 0.00061 0.02289 0.01298 PART 2 O5 4 0.101492 0.078606 0.633400 10.33333 0.11820 0.11967 = 0.11738 -0.00041 0.04848 -0.00012 HKLF 4 REM mo_gm2560bis_0m_a_a.res in P2(1) REM wR2 = 0.1162, GooF = S = 1.037, Restrained GooF = 1.049 for all data REM R1 = 0.0449 for 24654 Fo > 4sig(Fo) and 0.0628 for all 31019 data REM 1522 parameters refined using 346 restraints END WGHT 0.0636 0.0000 REM Highest difference peak 0.651, deepest hole -0.327, 1-sigma level 0.051 Q1 1 0.1350 -0.0177 0.6886 11.00000 0.05 0.65 Q2 1 0.0782 0.0178 0.7368 11.00000 0.05 0.48 Q3 1 0.5920 0.1676 1.1500 11.00000 0.05 0.42 Q4 1 0.4188 0.3653 0.8540 11.00000 0.05 0.31 Q5 1 0.1756 -0.2733 0.2464 11.00000 0.05 0.29 Q6 1 0.3366 -0.1084 0.2880 11.00000 0.05 0.29 Q7 1 0.0336 -0.2727 0.1852 11.00000 0.05 0.28 Q8 1 -0.1200 0.0197 0.7634 11.00000 0.05 0.27 Q9 1 -0.1332 -0.0264 0.7343 11.00000 0.05 0.26 Q10 1 0.4765 0.3037 0.2238 11.00000 0.05 0.25 Q11 1 -0.1603 -0.0358 -0.0650 11.00000 0.05 0.25 Q12 1 0.5016 0.3712 0.4512 11.00000 0.05 0.25 Q13 1 -0.0008 -0.0597 0.8719 11.00000 0.05 0.25 Q14 1 0.5157 0.0910 0.2793 11.00000 0.05 0.24 Q15 1 0.3596 0.0487 0.2565 11.00000 0.05 0.24 Q16 1 0.0231 -0.1833 0.1793 11.00000 0.05 0.24 Q17 1 0.4365 0.3153 0.9893 11.00000 0.05 0.23 Q18 1 -0.0370 0.0767 0.8111 11.00000 0.05 0.23 Q19 1 0.4334 0.2316 0.1784 11.00000 0.05 0.23 Q20 1 0.3424 0.1620 0.1009 11.00000 0.05 0.23 ; _shelx_res_checksum 88485 _shelx_hkl_file ; -3 0 0 273.34 10.47 3 0 0 251.83 10.01 3 0 0 280.75 8.66 -3 0 0 274.19 8.63 -4 0 0 2592.58 64.67 -4 0 0 2495.14 67.01 4 0 0 2421.36 64.44 4 0 0 2458.59 67.01 5 0 0 16.89 5.32 5 0 0 18.42 3.32 -5 0 0 13.77 5.11 -5 0 0 18.53 3.53 -6 0 0 2180.63 59.30 6 0 0 2010.37 58.75 6 0 0 2037.65 55.21 -6 0 0 2090.64 55.37 7 0 0 1480.38 41.27 -7 0 0 1482.15 41.38 -7 0 0 1560.67 46.67 7 0 0 1479.70 45.48 8 0 0 82.66 9.66 -8 0 0 95.49 8.46 -8 0 0 107.16 11.09 8 0 0 93.52 6.87 -9 0 0 198.29 10.33 -9 0 0 187.12 14.18 9 0 0 200.16 14.17 9 0 0 215.61 10.21 10 0 0 47.87 5.96 10 0 0 42.98 9.26 -10 0 0 43.00 9.29 -10 0 0 43.27 5.94 -10 0 0 38.28 9.02 -11 0 0 513.10 25.94 -11 0 0 535.34 24.79 11 0 0 496.40 24.15 11 0 0 498.20 18.47 12 0 0 261.62 18.70 -12 0 0 312.06 19.61 -12 0 0 323.45 21.51 12 0 0 266.55 13.25 -13 0 0 158.67 18.17 13 0 0 140.77 10.35 -13 0 0 178.38 16.43 13 0 0 150.38 16.25 14 0 0 181.20 17.52 -14 0 0 154.05 16.32 14 0 0 164.35 11.11 -14 0 0 146.35 18.66 14 0 0 155.45 11.91 15 0 0 8.31 6.21 -15 0 0 2.29 8.20 -15 0 0 -5.53 9.32 15 0 0 4.10 8.68 15 0 0 2.16 6.06 16 0 0 39.50 7.63 16 0 0 29.78 11.14 16 0 0 37.12 7.28 -16 0 0 28.08 13.53 -16 0 0 33.11 12.93 -17 0 0 13.42 11.83 17 0 0 11.28 6.10 17 0 0 8.32 6.23 -17 0 0 -8.77 9.82 -18 0 0 34.87 13.76 -18 0 0 20.69 12.91 18 0 0 30.31 7.25 -19 0 0 5.94 11.60 19 0 0 13.50 6.27 -19 0 0 21.16 13.48 20 0 0 32.26 7.30 -20 0 0 10.97 13.46 -20 0 0 23.65 13.92 21 0 0 -0.66 5.73 -21 0 0 18.11 12.72 -21 0 0 -7.03 12.41 -3 -1 0 226.68 7.92 3 -1 0 186.85 8.13 3 -1 0 176.05 6.02 -3 -1 0 201.18 8.59 -3 1 0 184.75 6.09 3 1 0 202.38 8.68 3 1 0 208.89 7.64 -3 1 0 190.61 8.49 4 -1 0 2478.94 66.36 -4 -1 0 2699.14 68.11 4 -1 0 2704.11 70.11 -4 -1 0 2639.68 69.78 4 1 0 2595.46 69.32 -4 1 0 2593.30 66.47 4 1 0 2508.32 69.58 -4 1 0 2563.22 69.56 5 -1 0 2301.03 61.30 5 -1 0 2201.93 61.66 -5 -1 0 2262.93 62.08 -5 -1 0 2298.98 59.84 -5 1 0 2221.27 58.17 5 1 0 2264.87 62.23 5 1 0 2259.43 59.74 -5 1 0 2136.89 61.64 -6 -1 0 1645.86 48.39 6 -1 0 1633.80 43.87 6 -1 0 1687.40 48.26 -6 -1 0 1603.57 45.41 6 1 0 1574.26 48.14 6 1 0 1664.47 45.56 -6 1 0 1681.02 44.03 -6 1 0 1732.93 48.70 7 -1 0 554.58 21.75 -7 -1 0 595.40 22.44 -7 -1 0 558.19 19.00 7 -1 0 554.12 17.36 -7 1 0 559.13 17.52 7 1 0 568.70 18.97 -7 1 0 621.71 25.69 7 1 0 563.27 22.14 -8 -1 0 392.98 15.12 8 -1 0 408.82 18.23 -8 -1 0 387.69 18.14 8 -1 0 390.45 13.43 -8 1 0 421.13 18.52 8 1 0 378.83 14.87 8 1 0 384.80 18.56 -8 1 0 380.37 13.59 -9 -1 0 195.98 14.66 9 -1 0 188.92 9.10 -9 -1 0 189.39 14.28 9 -1 0 202.21 13.88 -9 -1 0 193.86 10.83 -9 1 0 188.72 14.10 9 1 0 189.97 13.72 -9 1 0 197.20 9.51 9 1 0 196.05 10.54 -10 -1 0 1591.69 51.76 10 -1 0 1523.96 43.01 -10 -1 0 1506.61 44.78 -10 -1 0 1612.26 50.51 10 -1 0 1515.15 49.54 10 1 0 1529.90 44.68 10 1 0 1552.40 50.37 -10 1 0 1517.57 43.16 -10 1 0 1558.48 49.98 11 -1 0 95.30 7.52 -11 -1 0 108.85 13.66 -11 -1 0 105.26 12.89 11 -1 0 97.19 12.04 11 1 0 119.36 9.61 -11 1 0 90.40 12.91 11 1 0 106.98 13.05 -11 1 0 127.07 15.17 -12 -1 0 506.37 26.04 12 -1 0 475.17 17.39 12 -1 0 465.27 23.85 -12 -1 0 475.51 24.67 12 1 0 456.83 24.44 12 1 0 467.50 18.78 -12 1 0 499.76 25.63 -12 1 0 494.94 24.72 13 -1 0 101.74 8.67 -13 -1 0 100.12 15.10 13 -1 0 98.57 17.49 -13 -1 0 127.75 15.76 13 1 0 118.03 15.45 -13 1 0 104.13 14.75 -13 1 0 113.41 14.40 13 1 0 106.86 10.18 -14 -1 0 142.23 16.92 14 -1 0 134.58 9.47 14 -1 0 119.69 10.14 -14 -1 0 89.95 15.17 14 1 0 129.76 10.94 14 1 0 125.18 15.74 -14 1 0 119.87 16.04 -14 1 0 118.39 16.28 -15 -1 0 50.72 13.02 -15 -1 0 16.67 11.87 15 -1 0 20.52 6.64 15 -1 0 25.91 6.26 15 1 0 36.50 8.90 -15 1 0 43.88 11.80 -15 1 0 12.97 11.37 15 1 0 17.95 10.07 -16 -1 0 17.58 11.88 16 -1 0 33.41 6.88 -16 -1 0 31.43 12.05 16 -1 0 32.24 6.71 16 1 0 17.39 7.00 -16 1 0 7.94 15.33 16 1 0 28.31 12.28 -16 1 0 21.20 12.02 -17 -1 0 92.58 16.97 -17 -1 0 57.24 15.07 17 -1 0 92.50 12.52 17 -1 0 79.98 8.54 17 1 0 66.26 14.64 -17 1 0 90.48 17.63 17 1 0 88.01 10.20 -17 1 0 53.82 14.13 17 1 0 79.21 10.25 -18 -1 0 3.86 10.97 -18 -1 0 18.28 12.64 18 -1 0 19.22 5.96 18 1 0 9.40 6.94 -18 1 0 7.51 11.90 -18 1 0 22.21 12.51 18 1 0 3.79 2.56 18 1 0 2.22 10.27 19 -1 0 32.06 6.45 -19 -1 0 10.19 12.62 -19 -1 0 17.97 13.39 -19 1 0 10.09 11.91 -19 1 0 22.88 13.46 20 -1 0 16.47 5.55 -20 -1 0 -4.25 11.44 -20 -1 0 6.25 13.22 20 1 0 13.97 4.72 20 1 0 3.04 7.19 -20 1 0 12.53 12.71 -20 1 0 16.55 13.88 -21 -1 0 32.84 17.90 -21 -1 0 56.30 16.62 21 -1 0 75.45 6.88 -21 1 0 69.31 18.24 -21 1 0 42.12 16.11 21 1 0 83.19 10.61 -2 -2 0 1361.49 35.92 -2 -2 0 1370.42 36.13 -2 -2 0 1370.85 36.39 2 -2 0 1302.60 34.19 2 2 0 1227.42 35.62 2 2 0 1261.41 35.85 -2 2 0 1353.61 34.15 3 -2 0 4373.60 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38.63 9.00 12 4 -3 28.68 7.32 -11 -4 3 96.00 13.03 -11 -4 3 107.42 12.73 -11 4 3 87.08 11.02 11 4 -3 80.74 11.22 -11 4 3 103.78 11.16 11 4 -3 97.40 10.40 11 4 -3 82.47 9.85 -10 -4 3 129.38 13.40 -10 -4 3 108.73 11.70 -10 4 3 122.49 11.34 10 4 -3 120.87 10.47 -10 4 3 127.21 10.77 10 4 -3 111.67 11.43 10 4 -3 115.43 10.79 -9 -4 3 178.25 14.38 -9 -4 3 189.79 13.18 9 4 -3 169.66 14.26 9 4 -3 186.42 12.79 9 4 -3 213.07 12.81 9 4 -3 200.47 12.11 -9 4 3 171.94 11.34 -9 4 3 173.17 12.32 -8 -4 3 307.14 17.46 -8 -4 3 329.34 15.83 8 4 -3 309.89 17.54 8 4 -3 339.19 15.87 -8 4 3 329.43 15.21 8 4 -3 336.94 15.91 -8 4 3 301.37 14.14 -7 -4 3 777.80 28.50 -7 -4 3 787.82 27.17 7 -4 -3 735.96 20.38 -7 -4 3 749.05 26.23 7 4 -3 786.33 28.82 7 4 -3 747.64 26.11 -7 4 3 812.94 24.77 -7 4 3 784.90 25.33 7 4 -3 742.30 26.10 -6 -4 3 163.30 11.86 6 -4 -3 159.12 6.27 6 -4 -3 174.06 9.18 -6 -4 3 152.98 10.06 -6 -4 3 146.67 10.73 6 4 -3 138.44 11.27 6 4 -3 164.23 10.89 6 4 -3 144.42 9.82 -6 4 3 148.21 5.92 -6 4 3 167.19 9.00 -5 -4 3 1289.67 39.12 -5 -4 3 1299.48 38.02 -5 -4 3 1359.66 40.12 5 -4 -3 1280.29 36.40 5 4 -3 1278.68 38.76 5 4 -3 1346.34 38.37 -5 4 3 1240.27 34.70 -5 4 3 1267.56 36.12 5 4 -3 1298.11 39.95 -4 -4 3 1944.60 54.17 -4 -4 3 1827.97 54.21 -4 -4 3 1932.44 52.71 4 -4 -3 1905.19 52.97 4 -4 -3 1956.50 50.69 -4 4 3 1845.62 50.21 4 4 -3 1919.23 54.20 4 4 -3 1935.41 53.82 4 4 -3 1900.90 52.73 -4 4 3 1850.38 50.49 -3 -4 3 3503.23 92.72 3 -4 -3 3580.34 90.42 3 -4 -3 3516.55 91.83 -3 -4 3 3537.10 93.53 -3 4 3 3570.63 90.18 -3 4 3 3496.40 90.22 3 4 -3 3588.71 93.86 3 4 -3 3370.19 92.62 -3 4 3 3517.27 91.65 3 4 -3 3583.91 94.04 -2 -4 3 1019.19 31.40 2 -4 -3 1052.34 27.83 2 -4 -3 984.98 29.94 2 -4 -3 1056.36 28.18 -2 -4 3 1011.51 30.19 -2 4 3 1035.78 28.15 2 4 -3 1012.59 30.38 2 4 -3 1031.58 30.25 -2 4 3 1009.82 29.70 -2 4 3 1040.14 27.99 2 4 -3 1017.74 31.16 1 -4 -3 1580.90 42.25 -1 -4 3 1571.16 43.29 1 -4 -3 1592.86 44.23 1 -4 -3 1578.52 42.42 -1 -4 3 1545.30 44.64 1 4 -3 1590.07 48.55 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-1.8729 22 -8 -14 -0.4626 -1.8134 22 -8 -13 3.5883 2.1400 22 -8 -12 -4.6362 -3.7512 22 -8 -11 3.2239 0.4684 22 -8 -10 -3.8010 2.5042 22 -8 -9 -2.5419 3.6975 22 -8 -8 -0.4992 -3.5858 22 -8 -7 -4.0032 -5.3245 22 -8 -6 3.6491 -2.1682 22 -8 -5 -4.5237 -1.7095 22 -8 -4 -1.7928 1.0973 22 -7 -15 -1.8758 -2.6235 22 -7 -14 0.0646 1.5474 22 -7 -13 -2.8579 -2.3647 22 -7 -12 -2.0252 0.5546 22 -7 -11 0.7353 -0.4488 22 -7 -10 -0.2854 -2.9693 22 -7 -9 -1.6447 5.7205 22 -7 -8 -5.5608 -0.1595 22 -7 -7 -2.8830 5.8797 22 -7 -6 4.9231 -4.9591 22 -7 -5 3.1185 -5.3062 22 -7 -4 -0.6744 -3.3865 22 -7 -3 3.4404 -2.4506 22 -6 -15 2.6962 5.3258 22 -6 -14 3.4734 -0.8948 22 -6 -13 -0.3976 3.2475 22 -6 -12 -4.3378 0.5596 22 -6 -11 5.0656 0.6258 22 -6 -10 -2.3936 -3.1972 22 -6 -9 -0.3422 0.4142 22 -6 -8 8.6171 2.4729 22 -6 -7 -0.5606 -6.0993 22 -6 -6 2.5428 -1.0425 22 -6 -5 -3.2080 -8.4662 22 -6 -4 0.2917 0.1092 22 -6 -3 0.4558 -3.4438 22 -5 -16 -4.3156 -1.7363 22 -5 -15 -2.1433 -2.9036 22 -5 -14 2.9514 2.3963 22 -5 -13 1.8333 -4.1966 22 -5 -12 -0.3268 1.5306 22 -5 -11 2.4513 -0.0175 22 -5 -10 -3.3837 -1.2821 22 -5 -9 -2.7520 -0.3394 22 -5 -8 -8.3294 -5.3834 22 -5 -7 -6.1805 7.6340 22 -5 -6 10.0037 0.8513 22 -5 -5 0.8443 -2.7208 22 -5 -4 8.7181 -4.1604 22 -5 -3 0.9113 -0.4727 22 -5 -2 -1.6601 -3.1156 22 -4 -16 -3.5685 -1.0736 22 -4 -15 -3.2194 4.7020 22 -4 -14 -1.3986 -3.0588 22 -4 -13 -2.0150 -1.4585 22 -4 -12 1.4056 1.4708 22 -4 -11 1.1092 -2.8377 22 -4 -10 3.9039 -2.9292 22 -4 -9 3.2503 7.9905 22 -4 -8 3.2070 -1.4845 22 -4 -7 -3.4907 -6.2263 22 -4 -6 2.1989 -1.1072 22 -4 -5 2.2108 -2.5369 22 -4 -4 -1.4169 -2.7549 22 -4 -3 3.3130 3.9114 22 -4 -2 1.3660 1.2371 22 -3 -16 0.5175 -1.0788 22 -3 -15 -3.2448 0.5425 22 -3 -14 -0.6604 2.9777 22 -3 -13 -4.0615 -2.6342 22 -3 -12 2.5229 2.2368 22 -3 -11 -3.2380 -1.6772 22 -3 -10 -2.2188 -5.8526 22 -3 -9 3.2366 2.1734 22 -3 -8 -5.4079 -2.8812 22 -3 -7 3.1654 -1.4439 22 -3 -6 5.1564 -0.4822 22 -3 -5 1.8869 6.4204 22 -3 -4 9.0970 -7.0725 22 -3 -3 4.6849 3.4328 22 -3 -2 -2.5400 -3.7397 22 -3 -1 0.5034 2.3289 22 -2 -16 2.0868 -8.4459 22 -2 -15 -1.9863 5.2232 22 -2 -14 -1.1732 -3.1935 22 -2 -13 -6.4574 -0.1701 22 -2 -12 -0.1620 -0.4054 22 -2 -11 4.3289 -0.5550 22 -2 -10 -6.0228 -0.1758 22 -2 -9 2.5286 5.1431 22 -2 -8 0.8880 -0.6704 22 -2 -7 -1.4838 -5.0290 22 -2 -6 2.7174 0.3081 22 -2 -5 -0.5146 4.6450 22 -2 -4 -1.1128 -1.0266 22 -2 -3 4.8529 3.5878 22 -2 -2 -3.0398 5.9380 22 -2 -1 -0.8012 0.5481 22 -1 -17 -3.6523 1.2903 22 -1 -16 3.0572 -4.4600 22 -1 -15 0.9647 1.5583 22 -1 -14 1.9370 -1.6952 22 -1 -13 -2.0077 -4.0700 22 -1 -12 -2.0631 3.6391 22 -1 -11 0.6472 -10.1248 22 -1 -10 -4.7457 0.5410 22 -1 -9 -0.9128 -6.3372 22 -1 -8 -3.2372 2.6892 22 -1 -7 4.1474 1.1430 22 -1 -6 -0.3339 1.6706 22 -1 -5 1.4119 -0.5371 22 -1 -4 -2.4927 5.2181 22 -1 -3 1.1702 0.1638 22 -1 -2 -3.0587 -0.1912 22 -1 -1 0.5504 1.0175 23 -6 -11 -0.5303 2.1646 23 -6 -10 5.6922 2.9592 23 -6 -9 -3.5681 4.2107 23 -6 -8 7.4774 0.8910 23 -6 -7 -3.2599 -2.1584 23 -5 -12 -0.1088 -1.6266 23 -5 -11 -2.8565 -1.1869 23 -5 -10 3.1629 -2.5209 23 -5 -9 3.5178 -2.7329 23 -5 -8 -2.6032 0.6631 23 -5 -7 0.2564 4.2095 23 -5 -6 -1.9658 -1.0605 23 -4 -13 -1.4465 0.4818 23 -4 -12 3.3267 3.8485 23 -4 -11 -3.1052 6.5263 23 -4 -10 -3.2412 -0.9190 23 -4 -9 -0.0330 4.3444 23 -4 -8 -1.4238 5.2660 23 -4 -7 -2.6135 -2.7368 23 -4 -6 -2.0994 -0.3512 23 -4 -5 -4.0848 -1.2624 23 -3 -14 -1.3860 1.5549 23 -3 -13 8.2642 -1.6902 23 -3 -12 -2.7998 -4.0621 23 -3 -11 6.9289 1.2359 23 -3 -10 1.3278 -0.0510 23 -3 -9 6.9693 -2.5729 23 -3 -8 -5.5309 7.3387 23 -3 -7 -3.8627 -0.8134 23 -3 -6 2.7327 -0.1190 23 -3 -5 -5.0723 -0.5489 23 -2 -14 -4.4985 3.3110 23 -2 -13 0.2095 2.3147 23 -2 -12 -2.8545 2.3119 23 -2 -11 -2.6604 1.1489 23 -2 -10 0.0759 -2.6924 23 -2 -9 -3.9738 -0.2057 23 -2 -8 2.4854 -1.6299 23 -2 -7 -2.1861 -2.8826 23 -2 -6 -0.2803 -0.8897 23 -2 -5 2.6826 -0.2554 23 -1 -14 -3.5393 3.3218 23 -1 -13 1.7227 1.9339 23 -1 -12 1.6134 3.5980 23 -1 -11 2.1846 3.0499 23 -1 -10 4.0552 6.7396 23 -1 -9 -1.8937 -0.6284 23 -1 -8 -3.4015 -0.7141 23 -1 -7 -3.0552 -1.7724 23 -1 -6 0.4946 -4.5886 23 -1 -5 -0.1785 -2.5846 23 -1 -4 1.5236 0.9387 0 0 0 0.0 0.0 ; _shelx_fab_checksum 17779 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pd01 Pd -0.03366(2) 0.01536(2) 0.81565(2) 0.03642(11) Uani 1 1 d . . . . . Pd02 Pd 0.47538(3) 0.16424(2) 0.22184(2) 0.04284(12) Uani 1 1 d . . . . . S003 S 0.56950(13) 0.19717(9) 1.05336(12) 0.0734(6) Uani 1 1 d . . . . . S006 S -0.12157(17) -0.04443(11) -0.02515(17) 0.1086(10) Uani 1 1 d . . . . . O008 O -0.1084(2) -0.01437(18) -0.0846(2) 0.0512(11) Uani 1 1 d . . . . . O009 O 0.6611(2) -0.1301(2) 0.8567(2) 0.0605(12) Uani 1 1 d . U . . . N00A N 0.0043(2) 0.08794(19) 0.8685(2) 0.0336(10) Uani 1 1 d . . . . . O00B O 0.4432(2) -0.1170(2) 1.0199(2) 0.0533(11) Uani 1 1 d . . . . . N00C N -0.1268(2) 0.05414(18) 0.7490(2) 0.0294(9) Uani 1 1 d . . . . . N00D N 0.3651(2) -0.07904(19) 0.9128(3) 0.0412(11) Uani 1 1 d . . . . . H00D H 0.357228 -0.067747 0.868035 0.049 Uiso 1 1 calc R U . . . O00E O 0.1945(3) 0.35671(19) 0.9220(3) 0.0639(13) Uani 1 1 d . . . . . N00F N 0.3088(3) -0.0788(2) 0.1646(3) 0.0464(12) Uani 1 1 d . . . . . N00G N 0.5110(3) 0.2372(2) 0.2735(2) 0.0421(11) Uani 1 1 d . . . . . N00H N 0.2692(3) -0.1110(2) 0.1963(3) 0.0552(15) Uani 1 1 d . . . . . H00H H 0.267245 -0.101306 0.238276 0.066 Uiso 1 1 calc R U . . . N00I N 0.6627(3) 0.0038(2) 0.5774(3) 0.0566(14) Uani 1 1 d . . . . . H00I H 0.630479 0.020280 0.591455 0.068 Uiso 1 1 calc R U . . . N00J N 0.1856(3) 0.2808(2) 0.8473(3) 0.0414(11) Uani 1 1 d . U . . . H00J H 0.194137 0.266289 0.810596 0.050 Uiso 1 1 calc R U . . . N00K N 0.5673(3) 0.12602(18) 0.2936(3) 0.0412(12) Uani 1 1 d . . . . . N00L N 0.0604(3) -0.02353(19) 0.8836(3) 0.0395(11) Uani 1 1 d . . . . . O00M O -0.2569(3) 0.2750(2) 0.4866(3) 0.0668(13) Uani 1 1 d . . . . . N00N N 0.3107(3) -0.0756(2) 0.9372(3) 0.0462(12) Uani 1 1 d . . . . . N00O N 0.1433(2) 0.2529(2) 0.8785(3) 0.0418(11) Uani 1 1 d . . . . . C00P C 0.0470(3) 0.1198(2) 0.8473(3) 0.0343(12) Uani 1 1 d . U . . . H00P H 0.058172 0.107639 0.807310 0.041 Uiso 1 1 calc R U . . . N1 N 0.6721(3) 0.0221(2) 0.5149(3) 0.0546(13) Uani 1 1 d . U . . . O00R O 0.5427(3) 0.1896(2) 1.1141(3) 0.0666(13) Uani 1 1 d . . . . . C00S C 0.2130(3) 0.3314(2) 0.8762(3) 0.0418(14) Uani 1 1 d . . . . . N00T N 0.3823(3) 0.20082(18) 0.1529(2) 0.0367(10) Uani 1 1 d . U . . . C00U C 0.4338(3) -0.1005(2) 0.9584(3) 0.0429(14) Uani 1 1 d . . . . . N00W N -0.0707(2) -0.0583(2) 0.7594(3) 0.0401(11) Uani 1 1 d . . . . . C00X C -0.1862(3) 0.1083(3) 0.6385(3) 0.0470(15) Uani 1 1 d . . . . . N00Y N 0.1305(3) 0.2494(2) 0.1010(3) 0.0524(14) Uani 1 1 d . U . . . O00Z O 0.2328(3) -0.1712(2) 0.1007(3) 0.0706(14) Uani 1 1 d . . . . . C010 C -0.1302(3) 0.0720(2) 0.6809(3) 0.0403(13) Uani 1 1 d . . . . . H010 H -0.094283 0.059320 0.663460 0.048 Uiso 1 1 calc R U . . . C011 C 0.6933(3) -0.1174(3) 0.6894(3) 0.0495(15) Uani 1 1 d . U . . . H011 H 0.707137 -0.141114 0.658414 0.059 Uiso 1 1 calc R U . . . C012 C 0.6046(3) -0.1160(2) 0.8787(3) 0.0415(13) Uani 1 1 d . U . . . C014 C 0.4760(3) -0.1005(3) 0.8527(4) 0.0534(16) Uani 1 1 d . U . . . H014 H 0.426674 -0.093878 0.818398 0.064 Uiso 1 1 calc R U . . . O015 O 0.0629(3) -0.2855(2) 0.2724(3) 0.094(2) Uani 1 1 d . . . . . O016 O -0.0050(3) 0.2874(2) 0.0201(2) 0.0637(13) Uani 1 1 d . . . . . C018 C 0.6186(3) -0.1190(2) 0.9524(3) 0.0424(13) Uani 1 1 d . U . . . H018 H 0.667845 -0.125551 0.986961 0.051 Uiso 1 1 calc R U . . . N01A N 0.0748(3) 0.2492(2) 0.1281(3) 0.0575(15) Uani 1 1 d . . . . . H01A H 0.082018 0.235658 0.171697 0.069 Uiso 1 1 calc R U . . . O01B O 0.4116(4) 0.4482(2) 0.7828(4) 0.101(2) Uani 1 1 d . . . . . O01C O -0.2061(3) 0.3180(2) 0.1950(3) 0.0793(16) Uani 1 1 d . . . . . C01D C -0.0469(4) -0.0717(3) 0.7060(3) 0.0489(16) Uani 1 1 d . . . . . H01D H -0.020652 -0.044401 0.690826 0.059 Uiso 1 1 calc R U . . . C01E C 0.2564(3) 0.2280(2) 0.1235(3) 0.0419(13) Uani 1 1 d . U . . . C01F C 0.2650(4) 0.3597(2) 0.8500(3) 0.0497(15) Uani 1 1 d D U . . . O01G O 0.7580(4) -0.0586(3) 0.6053(4) 0.097(2) Uani 1 1 d . . . . . C01H C -0.1797(3) 0.0700(3) 0.7710(3) 0.0433(14) Uani 1 1 d . . . . . H01H H -0.177415 0.057494 0.817326 0.052 Uiso 1 1 calc R U . . . C01I C 0.3805(3) 0.0004(2) 0.1684(3) 0.0410(13) Uani 1 1 d . U . . . C01J C -0.2380(3) 0.1042(3) 0.7280(3) 0.0476(15) Uani 1 1 d . . . . . H01J H -0.276300 0.114777 0.743217 0.057 Uiso 1 1 calc R U . . . N01K N 0.4400(3) 0.0888(2) 0.1706(3) 0.0465(12) Uani 1 1 d . U . . . C01L C 0.2514(3) 0.2514(3) 0.0552(3) 0.0493(15) Uani 1 1 d . U . . . H01L H 0.208123 0.269564 0.021598 0.059 Uiso 1 1 calc R U . . . C01M C 0.6320(3) 0.0796(2) 0.4095(3) 0.0389(12) Uani 1 1 d . U . . . C01N C 0.3073(3) 0.3308(3) 0.8192(4) 0.0531(16) Uani 1 1 d D U . . . H01N H 0.300388 0.291300 0.812058 0.064 Uiso 1 1 calc R U . . . C01O C 0.5999(5) 0.3087(3) 0.3084(4) 0.072(2) Uani 1 1 d D . . . . H01O H 0.637183 0.328804 0.299531 0.086 Uiso 1 1 calc R U . . . C01P C -0.2377(4) 0.1225(3) 0.6610(4) 0.0560(17) Uani 1 1 d . . . . . H01P H -0.276710 0.146374 0.630716 0.067 Uiso 1 1 calc R U . . . C01Q C 0.6791(3) -0.1408(3) 0.7482(3) 0.0494(15) Uani 1 1 d . U . . . H01Q H 0.681136 -0.180325 0.755728 0.059 Uiso 1 1 calc R U . . . C01R C 0.4059(4) 0.0532(2) 0.2014(3) 0.0438(14) Uani 1 1 d . U . . . H01R H 0.399330 0.063914 0.244500 0.053 Uiso 1 1 calc R U . . . C01S C 0.5622(3) -0.1125(2) 0.9773(3) 0.0380(12) Uani 1 1 d . U . . . H01S H 0.573315 -0.113470 1.028438 0.046 Uiso 1 1 calc R U . . . C01T C 0.1179(3) -0.0292(2) 0.8657(3) 0.0412(13) Uani 1 1 d . U . . . H01T H 0.112434 -0.019702 0.817294 0.049 Uiso 1 1 calc R U . . . C01U C 0.1204(3) 0.2041(2) 0.8493(3) 0.0358(12) Uani 1 1 d . . . . . H01U H 0.131046 0.190274 0.809659 0.043 Uiso 1 1 calc R U . . . C01V C 0.5698(4) 0.2639(3) 0.2662(3) 0.0508(16) Uani 1 1 d D . . . . H01V H 0.588604 0.250791 0.231742 0.061 Uiso 1 1 calc R U . . . N01W N -0.2143(3) 0.1724(3) 0.5425(3) 0.0577(15) Uani 1 1 d . . . . . H01W H -0.239808 0.191425 0.562570 0.069 Uiso 1 1 calc R U . . . C01X C 0.4922(3) -0.1049(3) 0.9291(3) 0.0440(13) Uani 1 1 d . U . . . C01Y C 0.4879(3) 0.2545(2) 0.3235(3) 0.0401(13) Uani 1 1 d D . . . . H01Y H 0.447392 0.235669 0.328043 0.048 Uiso 1 1 calc R U . . . C020 C -0.1814(4) 0.1269(3) 0.5695(3) 0.0481(15) Uani 1 1 d . . . . . H020 H -0.155144 0.105923 0.546752 0.058 Uiso 1 1 calc R U . . . C021 C 0.6914(4) 0.0689(3) 0.3892(4) 0.0551(17) Uani 1 1 d . U . . . H021 H 0.733080 0.048126 0.421126 0.066 Uiso 1 1 calc R U . . . C022 C -0.0074(4) 0.1043(2) 0.9288(3) 0.0475(15) Uani 1 1 d . U . . . H022 H -0.035418 0.080186 0.946214 0.057 Uiso 1 1 calc R U . . . C023 C 0.0764(3) 0.1707(2) 0.8812(3) 0.0362(12) Uani 1 1 d . U . . . O025 O 0.6152(3) 0.3489(3) 0.6295(3) 0.0836(17) Uani 1 1 d . . . . . N026 N -0.0076(4) -0.1973(2) 0.5434(3) 0.0735(19) Uani 1 1 d . . . . . H026 H 0.003996 -0.168359 0.522314 0.088 Uiso 1 1 calc R U . . . N027 N -0.2073(3) 0.1903(2) 0.4777(3) 0.0586(15) Uani 1 1 d . . . . . H027 H -0.161789 0.183352 0.482077 0.070 Uiso 1 1 d R U . . . C028 C 0.3238(4) 0.2037(2) 0.1688(3) 0.0494(15) Uani 1 1 d . U . . . H028 H 0.327566 0.188245 0.214259 0.059 Uiso 1 1 calc R U . . . C029 C 0.6237(4) 0.0590(3) 0.4750(3) 0.0530(16) Uani 1 1 d . U . . . H029 H 0.584827 0.071945 0.488042 0.064 Uiso 1 1 calc R U . . . C02A C 0.4293(4) 0.0223(3) 0.0781(3) 0.0627(19) Uani 1 1 d . U . . . H02A H 0.438155 0.012514 0.035886 0.075 Uiso 1 1 calc R U . . . C02C C 0.3407(4) -0.0339(3) 0.2019(3) 0.0486(15) Uani 1 1 d . . . . . H02C H 0.338241 -0.024293 0.247278 0.058 Uiso 1 1 calc R U . . . C02E C 0.6630(3) -0.1067(3) 0.7926(4) 0.0477(16) Uani 1 1 d . U . . . C02F C 0.5806(4) 0.3274(3) 0.3634(4) 0.0569(17) Uani 1 1 d D . . . . H02F H 0.606366 0.357350 0.395015 0.068 Uiso 1 1 calc R U . . . C02G C 0.0135(4) -0.3127(3) 0.3568(4) 0.064(2) Uani 1 1 d . . . . . H02G H -0.001988 -0.346813 0.330088 0.077 Uiso 1 1 calc R U . . . N02H N 0.5041(4) 0.3559(3) 0.5334(4) 0.0720(17) Uani 1 1 d . U . . . H02H H 0.456377 0.362971 0.518144 0.086 Uiso 1 1 calc R U . . . C02I C -0.1164(4) 0.2985(3) 0.0707(4) 0.0575(17) Uani 1 1 d . U . . . H02I H -0.127567 0.304556 0.020122 0.069 Uiso 1 1 calc R U . . . N02J N 0.5354(3) 0.3378(3) 0.4858(4) 0.0663(16) Uani 1 1 d . U . . . C02L C -0.0461(4) 0.2779(3) 0.1164(3) 0.0453(14) Uani 1 1 d . U . . . C02M C 0.5693(3) 0.1080(2) 0.3563(3) 0.0395(13) Uani 1 1 d . U . . . H02M H 0.527094 0.114009 0.367297 0.047 Uiso 1 1 calc R U . . . C02O C -0.1283(5) -0.1476(3) 0.7465(5) 0.074(2) Uani 1 1 d . . . . . H02O H -0.157142 -0.173348 0.760744 0.088 Uiso 1 1 calc R U . . . C02P C -0.2031(4) 0.2969(3) 0.2635(4) 0.0641(18) Uani 1 1 d . U . . . C02Q C -0.1704(4) 0.3101(3) 0.0981(4) 0.0609(19) Uani 1 1 d . U . . . H02Q H -0.218279 0.323800 0.067697 0.073 Uiso 1 1 calc R U . . . N02R N -0.0281(3) -0.1884(2) 0.5991(3) 0.0595(14) Uani 1 1 d . . . . . C02S C 0.3926(4) -0.0141(3) 0.1039(4) 0.0560(17) Uani 1 1 d . U . . . H02S H 0.375015 -0.048936 0.079568 0.067 Uiso 1 1 calc R U . . . C02U C 0.0182(4) 0.1526(3) 0.9649(3) 0.0518(17) Uani 1 1 d . U . . . H02U H 0.006894 0.162835 1.005597 0.062 Uiso 1 1 calc R U . . . C02W C 0.5335(4) -0.1061(3) 0.8291(4) 0.0545(16) Uani 1 1 d . U . . . H02W H 0.523414 -0.102943 0.778245 0.065 Uiso 1 1 calc R U . . . C02X C -0.2113(5) 0.2251(3) 0.3386(4) 0.072(2) Uani 1 1 d . U . . . H02X H -0.210941 0.185923 0.348408 0.086 Uiso 1 1 calc R U . . . C02Y C -0.2290(4) 0.2437(3) 0.4546(4) 0.0568(17) Uani 1 1 d . . . . . C02Z C 0.4873(5) 0.3171(3) 0.4264(4) 0.073(2) Uani 1 1 d . . . . . H02Z H 0.436432 0.312595 0.417339 0.087 Uiso 1 1 calc R U . . . C030 C 0.6893(4) 0.0884(3) 0.3232(4) 0.0517(16) Uani 1 1 d . U . . . H030 H 0.731037 0.083833 0.310947 0.062 Uiso 1 1 calc R U . . . C031 C -0.0011(4) -0.3046(3) 0.4164(4) 0.0594(18) Uani 1 1 d . . . . . H031 H -0.024663 -0.333501 0.432393 0.071 Uiso 1 1 calc R U . . . C032 C 0.5210(3) 0.3000(3) 0.3706(3) 0.0510(16) Uani 1 1 d D . . . . C033 C 0.6270(3) 0.1142(2) 0.2758(3) 0.0417(13) Uani 1 1 d . U . . . H033 H 0.624323 0.124546 0.228558 0.050 Uiso 1 1 calc R U . . . C034 C -0.0599(4) -0.1244(3) 0.6729(3) 0.0487(15) Uani 1 1 d . . . . . C035 C 0.0504(4) -0.2732(3) 0.3326(4) 0.0555(17) Uani 1 1 d . . . . . C036 C 0.3741(4) 0.2210(3) 0.0856(4) 0.0521(16) Uani 1 1 d . U . . . H036 H 0.414068 0.216688 0.070659 0.063 Uiso 1 1 calc R U . . . C038 C 0.0632(4) 0.1888(3) 0.9412(3) 0.0495(15) Uani 1 1 d . U . . . H038 H 0.082727 0.223228 0.965455 0.059 Uiso 1 1 calc R U . . . C039 C 0.6657(3) -0.0278(3) 0.7207(3) 0.0491(15) Uani 1 1 d . U . . . H039 H 0.658425 0.011158 0.709694 0.059 Uiso 1 1 calc R U . . . C03A C 0.0668(3) -0.0373(3) 0.9527(4) 0.0506(15) Uani 1 1 d . U . . . H03A H 0.025249 -0.032369 0.965170 0.061 Uiso 1 1 calc R U . . . C03B C 0.1881(3) -0.0491(3) 0.9168(4) 0.0488(16) Uani 1 1 d . U . . . C03C C 0.6539(4) -0.0491(3) 0.7816(3) 0.0523(15) Uani 1 1 d . U . . . H03C H 0.640690 -0.025537 0.813111 0.063 Uiso 1 1 calc R U . . . C03D C 0.2757(4) 0.4176(2) 0.8582(4) 0.066(2) Uani 1 1 d D U . . . H03D H 0.248006 0.438230 0.879701 0.079 Uiso 1 1 calc R U . . . C03E C -0.1993(4) 0.3372(3) 0.3163(4) 0.0614(18) Uani 1 1 d . U . . . H03E H -0.190842 0.375636 0.309146 0.074 Uiso 1 1 calc R U . . . C03G C -0.1496(4) 0.3006(3) 0.1708(4) 0.0581(17) Uani 1 1 d . U . . . C03H C 0.2509(3) -0.0546(3) 0.8937(4) 0.0521(17) Uani 1 1 d . . . . . H03H H 0.245691 -0.042401 0.846323 0.063 Uiso 1 1 calc R U . . . C03I C 0.3593(4) 0.3571(2) 0.7985(4) 0.0606(18) Uani 1 1 d D U . . . H03I H 0.389175 0.336259 0.779797 0.073 Uiso 1 1 calc R U . . . C03K C 0.5075(5) 0.2414(3) 0.9866(4) 0.074(2) Uani 1 1 d . U . . . H03B H 0.461268 0.221045 0.959465 0.111 Uiso 1 1 calc R U . . . H03F H 0.529506 0.253470 0.952497 0.111 Uiso 1 1 calc R U . . . H03G H 0.497071 0.274457 1.010409 0.111 Uiso 1 1 calc R U . . . C03L C 0.1962(4) 0.2304(3) 0.1459(4) 0.0535(16) Uani 1 1 d . . . . . H03L H 0.203286 0.218155 0.193862 0.064 Uiso 1 1 calc R U . . . C03M C -0.2061(4) 0.2416(3) 0.2755(4) 0.0576(17) Uani 1 1 d . U . . . H03M H -0.204619 0.214714 0.240685 0.069 Uiso 1 1 calc R U . . . C03N C 0.5371(3) 0.3611(3) 0.7260(3) 0.0566(16) Uani 1 1 d D U . . . H03N H 0.574368 0.332963 0.742492 0.068 Uiso 1 1 calc R U . . . C03O C -0.0339(5) -0.1380(3) 0.6184(4) 0.070(2) Uani 1 1 d . . . . . H03O H -0.019848 -0.108157 0.594757 0.084 Uiso 1 1 calc R U . . . C03P C -0.2170(4) 0.2610(3) 0.3877(4) 0.0615(17) Uani 1 1 d . U . . . C03R C 0.6870(3) -0.0617(3) 0.6775(3) 0.0497(15) Uani 1 1 d . U . . . C03S C 0.7038(4) -0.0396(3) 0.6156(4) 0.0548(16) Uani 1 1 d . U . . . C03V C 0.3250(3) 0.4468(3) 0.8365(4) 0.0579(16) Uani 1 1 d D U . . . H03V H 0.330723 0.486427 0.842099 0.069 Uiso 1 1 calc R U . . . C03W C 0.3653(4) 0.4154(3) 0.8064(4) 0.073(2) Uani 1 1 d D U . . . C03Y C 0.0179(5) -0.2543(3) 0.4551(4) 0.066(2) Uani 1 1 d . . . . . C040 C -0.1039(4) -0.1620(3) 0.6953(4) 0.0631(19) Uani 1 1 d . . . . . H040 H -0.115826 -0.198057 0.673123 0.076 Uiso 1 1 calc R U . . . C041 C -0.1113(3) -0.0942(3) 0.7794(3) 0.0441(14) Uani 1 1 d . . . . . H041 H -0.128785 -0.083632 0.815859 0.053 Uiso 1 1 calc R U . . . C042 C 0.3158(4) 0.2451(3) 0.0422(3) 0.0595(19) Uani 1 1 d . U . . . H042 H 0.315773 0.259961 -0.002220 0.071 Uiso 1 1 calc R U . . . C043 C -0.0337(4) 0.2648(4) 0.1875(4) 0.084(3) Uani 1 1 d . U . . . H043 H 0.011385 0.246896 0.217670 0.101 Uiso 1 1 calc R U . . . C044 C 0.1332(4) -0.0586(3) 1.0057(4) 0.063(2) Uani 1 1 d . U . . . H044 H 0.137474 -0.068121 1.053746 0.076 Uiso 1 1 calc R U . . . C045 C 0.0104(4) 0.2710(3) 0.0835(4) 0.0547(17) Uani 1 1 d . . . . . C046 C -0.2082(4) 0.3201(3) 0.3797(4) 0.0671(19) Uani 1 1 d . U . . . H046 H -0.208374 0.346352 0.415679 0.081 Uiso 1 1 calc R U . . . C047 C 0.4547(5) 0.0746(3) 0.1126(3) 0.064(2) Uani 1 1 d . U . . . H047 H 0.481905 0.099261 0.094893 0.077 Uiso 1 1 calc R U . . . C048 C 0.2347(4) -0.1569(3) 0.1599(3) 0.0514(16) Uani 1 1 d . U . . . C04A C 0.0530(4) -0.2155(3) 0.4333(4) 0.0616(19) Uani 1 1 d . . . . . H04A H 0.070817 -0.183001 0.463042 0.074 Uiso 1 1 calc R U . . . C04B C -0.0860(4) 0.2773(3) 0.2169(4) 0.0642(19) Uani 1 1 d . U . . . H04B H -0.076913 0.269713 0.266752 0.077 Uiso 1 1 calc R U . . . C04D C 0.4502(4) 0.4212(3) 0.7413(4) 0.070(2) Uani 1 1 d D U . . . C04F C -0.1366(7) -0.1121(4) -0.0476(7) 0.136(5) Uani 1 1 d . . . . . H04C H -0.180360 -0.115787 -0.093773 0.203 Uiso 1 1 calc R U . . . H04D H -0.144880 -0.132416 -0.008568 0.203 Uiso 1 1 calc R U . . . H04E H -0.093278 -0.127884 -0.053562 0.203 Uiso 1 1 calc R U . . . C04H C -0.0044(5) -0.2484(3) 0.5195(5) 0.068(2) Uani 1 1 d . . . . . C04J C 0.5160(4) 0.3811(3) 0.6548(4) 0.0664(19) Uani 1 1 d D U . . . C04P C 0.1931(4) -0.0653(3) 0.9847(4) 0.0620(18) Uani 1 1 d . U . . . H04P H 0.238019 -0.081467 1.018408 0.074 Uiso 1 1 calc R U . . . C04Q C 0.0650(4) -0.2198(3) 0.3694(4) 0.069(2) Uani 1 1 d . . . . . H04Q H 0.082272 -0.188677 0.350611 0.083 Uiso 1 1 calc R U . . . C04S C 0.5504(4) 0.3619(3) 0.6039(4) 0.0643(19) Uani 1 1 d . . . . . O04T O -0.0086(5) -0.2884(3) 0.5560(4) 0.115(2) Uani 1 1 d . U . . . C04Y C 0.5071(4) 0.3797(3) 0.7745(4) 0.0583(16) Uani 1 1 d D U . . . H04Y H 0.522339 0.366709 0.823631 0.070 Uiso 1 1 calc R U . . . C050 C 0.4593(5) 0.4217(4) 0.6252(5) 0.095(3) Uani 1 1 d D U . . . H050 H 0.444587 0.435120 0.576385 0.114 Uiso 1 1 calc R U . . . C055 C -0.2028(5) -0.0275(4) -0.0213(5) 0.101(3) Uani 1 1 d . U . . . H05A H -0.193635 -0.009323 0.025870 0.151 Uiso 1 1 calc R U . . . H05B H -0.232189 -0.061741 -0.025916 0.151 Uiso 1 1 calc R U . . . H05C H -0.230038 -0.001683 -0.061490 0.151 Uiso 1 1 calc R U . . . C23 C 0.4257(6) 0.4412(4) 0.6711(5) 0.110(4) Uani 1 1 d D U . . . H23 H 0.386610 0.467924 0.653725 0.133 Uiso 1 1 calc R U . . . O3 O 0.3948(3) 0.1395(2) 0.3282(3) 0.0694(14) Uani 1 1 d . . . . . C38 C 0.6285(7) 0.2422(5) 1.0904(5) 0.161(6) Uani 1 1 d . U . . . H38A H 0.643287 0.259774 1.053650 0.241 Uiso 1 1 calc R U . . . H38B H 0.671828 0.224698 1.128695 0.241 Uiso 1 1 calc R U . . . H38C H 0.608018 0.270896 1.112504 0.241 Uiso 1 1 calc R U . . . O2 O 0.0472(3) 0.0447(2) 0.7066(3) 0.0793(16) Uani 1 1 d . . . . . N57 N 0.3750(6) 0.1108(3) 0.3687(5) 0.098(3) Uani 1 1 d . . . . . O1 O 0.3965(6) 0.0596(4) 0.3803(5) 0.153(3) Uani 1 1 d . . . . . C29 C 0.1757(4) -0.2367(3) 0.2960(4) 0.0657(19) Uani 1 1 d . U . . . H29 H 0.194667 -0.247277 0.346290 0.079 Uiso 1 1 calc R U . . . C31 C 0.2206(4) -0.2031(3) 0.2664(4) 0.0559(16) Uani 1 1 d . U . . . H31 H 0.270357 -0.192995 0.296148 0.067 Uiso 1 1 calc R U . . . C33 C 0.1879(4) -0.1871(3) 0.1948(3) 0.0517(16) Uani 1 1 d . U . . . C35 C 0.0741(5) -0.2283(4) 0.1791(4) 0.085(3) Uani 1 1 d . U . . . H35 H 0.022041 -0.231924 0.152509 0.102 Uiso 1 1 calc R U . . . C22 C 0.1092(5) -0.2515(4) 0.2509(4) 0.078(3) Uani 1 1 d . U . . . C27 C 0.1172(4) -0.2002(4) 0.1481(4) 0.093(3) Uani 1 1 d . U . . . H27 H 0.098225 -0.190808 0.097425 0.111 Uiso 1 1 calc R U . . . O13 O 0.3353(4) 0.1287(3) 0.3951(5) 0.120(3) Uani 1 1 d . . . . . S21 S 0.28611(15) -0.05013(11) 0.39215(14) 0.0915(7) Uani 1 1 d . . . . . S37 S 0.50103(15) 0.22002(12) 0.61878(18) 0.1078(9) Uani 1 1 d . . . . . O25 O 0.2479(3) -0.0535(2) 0.3097(3) 0.0829(17) Uani 1 1 d . . . . . C41 C 0.2365(6) 0.0066(4) 0.4063(9) 0.149(6) Uani 1 1 d . . . . . H41A H 0.220955 0.031796 0.363717 0.223 Uiso 1 1 calc R U . . . H41B H 0.268104 0.027261 0.450455 0.223 Uiso 1 1 calc R U . . . H41C H 0.192580 -0.007496 0.412707 0.223 Uiso 1 1 calc R U . . . C39 C 0.2611(8) -0.1049(5) 0.4348(8) 0.142(5) Uani 1 1 d . U . . . H39A H 0.233107 -0.132978 0.398031 0.213 Uiso 1 1 calc R U . . . H39B H 0.230255 -0.090452 0.459375 0.213 Uiso 1 1 calc R U . . . H39C H 0.305848 -0.122367 0.471205 0.213 Uiso 1 1 calc R U . . . N51 N 0.0989(13) 0.0298(11) 0.6941(14) 0.073(6) Uani 0.3333 1 d . U P A 1 C65 C 0.5012(7) 0.1888(6) 0.5261(5) 0.127(4) Uani 1 1 d . . . . . H65A H 0.536909 0.209493 0.512465 0.190 Uiso 1 1 calc R U . . . H65B H 0.451510 0.192442 0.486846 0.190 Uiso 1 1 calc R U . . . H65C H 0.515158 0.148937 0.533091 0.190 Uiso 1 1 calc R U . . . O51 O 0.4506(6) 0.1856(3) 0.6465(7) 0.189(5) Uani 1 1 d . U . . . C56 C 0.5913(6) 0.1903(5) 0.6776(6) 0.111(3) Uani 1 1 d . U . . . H56A H 0.587423 0.149215 0.678509 0.167 Uiso 1 1 calc R U . . . H56B H 0.606497 0.205103 0.727564 0.167 Uiso 1 1 calc R U . . . H56C H 0.628200 0.200682 0.658129 0.167 Uiso 1 1 calc R U . . . N7 N 0.0990(10) 0.0651(8) 0.6935(11) 0.046(4) Uani 0.3333 1 d D U P A 2 O10 O 0.1570(13) 0.0875(13) 0.7391(12) 0.167(10) Uani 0.3333 1 d D U P A 2 N29 N 0.0794(10) 0.0467(9) 0.6575(11) 0.047(4) Uani 0.3333 1 d . U P A 3 O5 O 0.1015(12) 0.0786(10) 0.6334(10) 0.118(7) Uani 0.3333 1 d D U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd01 0.0362(2) 0.0413(2) 0.0356(2) 0.00543(19) 0.01840(18) 0.00313(19) Pd02 0.0594(3) 0.0378(2) 0.0337(2) 0.0037(2) 0.0211(2) -0.0018(2) S003 0.1069(16) 0.0679(12) 0.0730(13) 0.0079(10) 0.0648(13) 0.0082(11) S006 0.151(2) 0.0955(17) 0.138(2) 0.0328(16) 0.119(2) 0.0179(17) O008 0.057(3) 0.061(3) 0.046(2) 0.006(2) 0.032(2) -0.017(2) O009 0.056(3) 0.083(3) 0.055(3) 0.027(2) 0.035(2) 0.010(2) N00A 0.028(2) 0.050(3) 0.030(2) 0.011(2) 0.019(2) 0.010(2) O00B 0.031(2) 0.085(3) 0.040(3) 0.012(2) 0.0097(19) 0.006(2) N00C 0.029(2) 0.039(2) 0.019(2) -0.0044(18) 0.0081(18) 0.0020(19) N00D 0.030(2) 0.039(3) 0.059(3) 0.011(2) 0.022(2) 0.006(2) O00E 0.095(4) 0.055(3) 0.070(3) -0.013(2) 0.064(3) -0.020(3) N00F 0.058(3) 0.044(3) 0.041(3) 0.010(2) 0.024(3) 0.004(2) N00G 0.052(3) 0.043(3) 0.029(3) 0.012(2) 0.013(2) 0.005(2) N00H 0.081(4) 0.055(3) 0.050(3) -0.021(3) 0.047(3) -0.033(3) N00I 0.046(3) 0.063(4) 0.061(3) 0.022(3) 0.022(3) 0.009(3) N00J 0.0423(16) 0.0440(16) 0.0404(16) -0.0009(12) 0.0193(12) -0.0005(12) N00K 0.061(3) 0.025(2) 0.049(3) -0.003(2) 0.034(3) -0.001(2) N00L 0.041(3) 0.037(3) 0.051(3) -0.011(2) 0.030(2) -0.004(2) O00M 0.086(3) 0.068(3) 0.060(3) 0.021(2) 0.043(3) 0.024(3) N00N 0.045(3) 0.036(3) 0.062(3) 0.001(2) 0.026(3) 0.001(2) N00O 0.032(2) 0.056(3) 0.035(3) 0.001(2) 0.010(2) -0.009(2) C00P 0.030(3) 0.034(3) 0.043(3) 0.005(2) 0.019(3) 0.004(2) N1 0.0548(17) 0.0560(18) 0.0545(17) -0.0003(13) 0.0235(13) -0.0004(13) O00R 0.075(3) 0.074(3) 0.065(3) 0.014(3) 0.044(3) 0.007(3) C00S 0.054(4) 0.048(3) 0.031(3) -0.008(3) 0.025(3) 0.000(3) N00T 0.046(3) 0.034(2) 0.021(2) 0.0011(18) 0.005(2) -0.002(2) C00U 0.044(3) 0.040(3) 0.047(4) -0.011(3) 0.021(3) -0.004(3) N00W 0.035(3) 0.049(3) 0.035(3) 0.009(2) 0.014(2) 0.012(2) C00X 0.027(3) 0.054(4) 0.046(4) -0.003(3) 0.000(3) 0.003(3) N00Y 0.060(3) 0.076(4) 0.031(3) -0.013(3) 0.029(3) -0.019(3) O00Z 0.084(4) 0.080(4) 0.054(3) -0.025(3) 0.034(3) -0.036(3) C010 0.054(4) 0.031(3) 0.035(3) 0.003(2) 0.016(3) 0.004(3) C011 0.041(3) 0.067(4) 0.041(3) 0.011(3) 0.017(3) 0.002(3) C012 0.0415(17) 0.0427(18) 0.0415(17) 0.0006(12) 0.0178(13) -0.0011(12) C014 0.036(3) 0.078(5) 0.047(3) 0.005(3) 0.017(3) 0.006(3) O015 0.131(5) 0.099(4) 0.089(4) -0.057(3) 0.084(4) -0.086(4) O016 0.060(3) 0.100(4) 0.035(3) 0.002(2) 0.025(2) -0.006(3) C018 0.046(3) 0.038(3) 0.046(3) 0.026(3) 0.021(3) 0.013(3) N01A 0.063(4) 0.070(4) 0.036(3) -0.016(3) 0.016(3) -0.017(3) O01B 0.166(6) 0.077(4) 0.130(5) -0.048(4) 0.132(5) -0.057(4) O01C 0.100(4) 0.092(4) 0.070(3) 0.025(3) 0.060(3) 0.035(3) C01D 0.074(4) 0.042(4) 0.046(4) 0.007(3) 0.040(3) 0.014(3) C01E 0.054(4) 0.038(3) 0.036(3) -0.001(3) 0.021(3) -0.001(3) C01F 0.072(4) 0.041(3) 0.048(4) -0.006(3) 0.036(3) -0.002(3) O01G 0.111(5) 0.100(4) 0.118(5) 0.058(4) 0.087(4) 0.046(4) C01H 0.040(3) 0.056(4) 0.036(3) 0.018(3) 0.019(3) 0.019(3) C01I 0.056(4) 0.036(3) 0.031(3) 0.003(2) 0.018(3) -0.005(3) C01J 0.042(3) 0.059(4) 0.042(4) -0.001(3) 0.018(3) 0.007(3) N01K 0.055(3) 0.041(3) 0.049(3) 0.011(2) 0.026(2) 0.000(2) C01L 0.046(3) 0.053(4) 0.036(3) 0.003(3) 0.002(3) -0.011(3) C01M 0.047(3) 0.040(3) 0.036(3) 0.005(2) 0.023(2) 0.002(2) C01N 0.048(4) 0.053(4) 0.071(4) -0.017(3) 0.038(3) -0.016(3) C01O 0.105(6) 0.058(5) 0.074(5) -0.010(4) 0.058(5) -0.024(4) C01P 0.050(4) 0.058(4) 0.054(4) 0.014(3) 0.015(3) 0.009(3) C01Q 0.045(3) 0.050(4) 0.051(4) 0.006(3) 0.017(3) -0.012(3) C01R 0.067(4) 0.045(3) 0.027(3) 0.003(2) 0.028(3) 0.004(3) C01S 0.046(3) 0.043(3) 0.027(3) 0.014(2) 0.016(2) 0.000(3) C01T 0.030(3) 0.050(3) 0.037(3) 0.000(2) 0.007(2) 0.002(2) C01U 0.032(3) 0.049(3) 0.029(3) 0.001(3) 0.015(2) -0.006(3) C01V 0.067(4) 0.055(4) 0.039(3) 0.009(3) 0.030(3) 0.000(3) N01W 0.047(3) 0.085(4) 0.047(3) 0.021(3) 0.025(3) 0.020(3) C01X 0.039(3) 0.051(4) 0.040(3) 0.005(3) 0.014(3) -0.001(3) C01Y 0.049(3) 0.046(3) 0.030(3) 0.007(3) 0.022(3) 0.011(3) C020 0.051(4) 0.053(4) 0.039(4) -0.007(3) 0.017(3) 0.000(3) C021 0.071(4) 0.052(4) 0.061(4) 0.020(3) 0.046(4) 0.015(3) C022 0.058(4) 0.034(3) 0.054(4) -0.004(3) 0.026(3) -0.011(3) C023 0.028(3) 0.044(3) 0.040(3) 0.007(3) 0.017(2) 0.000(2) O025 0.081(4) 0.111(5) 0.073(4) -0.014(3) 0.046(3) -0.014(3) N026 0.135(6) 0.040(3) 0.068(4) -0.010(3) 0.065(4) -0.012(3) N027 0.073(4) 0.085(4) 0.034(3) 0.022(3) 0.038(3) 0.022(3) C028 0.071(4) 0.036(3) 0.037(3) 0.008(3) 0.017(3) -0.011(3) C029 0.062(4) 0.048(4) 0.046(4) 0.006(3) 0.019(3) 0.001(3) C02A 0.109(6) 0.050(4) 0.048(4) -0.015(3) 0.051(4) -0.021(4) C02C 0.067(4) 0.038(3) 0.040(4) -0.003(3) 0.022(3) 0.000(3) C02E 0.038(3) 0.057(4) 0.061(4) 0.023(3) 0.034(3) 0.015(3) C02F 0.070(5) 0.053(4) 0.045(4) 0.005(3) 0.020(3) -0.013(3) C02G 0.066(4) 0.064(4) 0.076(5) -0.033(4) 0.044(4) -0.015(4) N02H 0.073(2) 0.073(2) 0.071(2) 0.0001(13) 0.0295(14) 0.0004(13) C02I 0.071(4) 0.076(5) 0.040(3) 0.012(3) 0.038(3) 0.016(4) N02J 0.0668(19) 0.067(2) 0.066(2) -0.0014(13) 0.0273(14) -0.0004(13) C02L 0.057(3) 0.045(3) 0.042(3) 0.004(3) 0.029(3) -0.001(3) C02M 0.053(3) 0.040(3) 0.033(3) 0.000(2) 0.024(3) -0.008(3) C02O 0.116(7) 0.037(4) 0.089(6) 0.022(4) 0.064(5) -0.008(4) C02P 0.084(5) 0.068(4) 0.052(4) 0.011(3) 0.039(4) -0.003(4) C02Q 0.080(5) 0.067(4) 0.057(4) 0.026(3) 0.049(4) 0.037(4) N02R 0.069(4) 0.054(3) 0.059(4) -0.008(3) 0.029(3) 0.005(3) C02S 0.069(4) 0.050(4) 0.050(4) -0.017(3) 0.024(4) -0.021(3) C02U 0.063(4) 0.060(4) 0.049(4) -0.022(3) 0.039(3) -0.008(3) C02W 0.049(3) 0.071(4) 0.046(3) 0.013(3) 0.022(2) 0.006(3) C02X 0.105(6) 0.059(4) 0.076(5) 0.016(3) 0.063(5) 0.009(4) C02Y 0.067(4) 0.070(5) 0.045(4) 0.008(3) 0.033(4) 0.017(4) C02Z 0.124(7) 0.059(4) 0.053(4) -0.008(4) 0.054(5) -0.022(4) C030 0.057(4) 0.063(4) 0.055(4) 0.010(3) 0.043(3) 0.014(3) C031 0.084(5) 0.049(4) 0.057(4) -0.012(3) 0.041(4) -0.019(3) C032 0.052(4) 0.063(4) 0.044(4) 0.007(3) 0.025(3) -0.004(3) C033 0.058(3) 0.041(3) 0.039(3) -0.008(2) 0.033(3) -0.004(2) C034 0.068(4) 0.038(3) 0.040(4) 0.009(3) 0.022(3) -0.001(3) C035 0.063(4) 0.062(4) 0.049(4) -0.010(3) 0.031(3) -0.025(3) C036 0.056(4) 0.053(4) 0.054(4) 0.021(3) 0.029(3) 0.007(3) C038 0.060(4) 0.059(4) 0.029(3) -0.014(3) 0.016(3) -0.019(3) C039 0.044(3) 0.066(4) 0.035(3) 0.016(3) 0.013(3) 0.000(3) C03A 0.046(3) 0.057(3) 0.053(4) 0.006(3) 0.025(3) 0.005(3) C03B 0.032(3) 0.059(4) 0.065(4) 0.023(3) 0.029(3) 0.020(3) C03C 0.058(3) 0.060(3) 0.041(3) 0.014(3) 0.022(3) 0.012(3) C03D 0.105(6) 0.052(3) 0.071(5) -0.021(3) 0.067(5) -0.024(4) C03E 0.085(5) 0.055(4) 0.064(4) 0.011(3) 0.050(4) 0.009(4) C03G 0.095(5) 0.055(4) 0.046(4) 0.006(3) 0.052(4) -0.003(4) C03H 0.027(3) 0.086(5) 0.050(4) -0.002(3) 0.024(3) 0.007(3) C03I 0.069(4) 0.062(4) 0.070(5) -0.016(4) 0.047(4) -0.022(3) C03K 0.106(6) 0.074(5) 0.055(4) 0.010(4) 0.046(4) -0.032(4) C03L 0.060(4) 0.059(4) 0.037(4) 0.013(3) 0.014(3) 0.019(3) C03M 0.071(4) 0.059(4) 0.057(4) 0.007(3) 0.041(4) 0.009(3) C03N 0.032(3) 0.082(5) 0.053(4) -0.016(3) 0.014(3) -0.015(3) C03O 0.093(6) 0.044(4) 0.075(5) -0.011(4) 0.034(5) 0.010(4) C03P 0.071(4) 0.083(4) 0.041(4) 0.023(3) 0.032(4) 0.013(4) C03R 0.049(4) 0.059(4) 0.040(3) 0.018(3) 0.016(3) 0.014(3) C03S 0.061(4) 0.063(4) 0.047(3) 0.009(3) 0.029(3) -0.007(3) C03V 0.0583(19) 0.058(2) 0.058(2) 0.0009(13) 0.0242(14) -0.0033(13) C03W 0.095(6) 0.072(4) 0.070(5) -0.032(4) 0.053(5) -0.046(4) C03Y 0.133(7) 0.036(3) 0.049(4) -0.014(3) 0.057(5) -0.004(4) C040 0.103(6) 0.035(3) 0.063(5) -0.002(3) 0.045(4) -0.005(4) C041 0.045(3) 0.047(4) 0.041(3) 0.003(3) 0.017(3) 0.009(3) C042 0.052(4) 0.095(5) 0.029(3) 0.014(3) 0.013(3) -0.016(4) C043 0.049(4) 0.174(9) 0.025(3) 0.004(4) 0.010(3) -0.022(4) C044 0.061(4) 0.095(6) 0.046(4) 0.020(4) 0.034(3) 0.036(4) C045 0.062(4) 0.065(4) 0.047(4) 0.002(3) 0.032(4) -0.012(3) C046 0.086(5) 0.071(4) 0.056(4) 0.017(3) 0.041(4) 0.021(4) C047 0.110(6) 0.067(4) 0.028(3) 0.000(3) 0.041(4) -0.028(4) C048 0.058(4) 0.059(4) 0.039(3) -0.008(3) 0.021(3) -0.008(3) C04A 0.085(5) 0.058(4) 0.058(4) -0.017(3) 0.046(4) 0.003(4) C04B 0.088(5) 0.079(5) 0.038(4) 0.011(3) 0.037(3) -0.012(4) C04D 0.095(5) 0.061(4) 0.076(5) 0.012(4) 0.058(5) -0.007(3) C04F 0.237(14) 0.076(6) 0.190(11) 0.063(7) 0.187(12) 0.069(7) C04H 0.104(6) 0.044(4) 0.092(6) 0.003(4) 0.078(5) 0.002(4) C04J 0.078(5) 0.067(5) 0.072(4) 0.009(4) 0.049(4) 0.013(4) C04P 0.055(3) 0.077(4) 0.052(4) 0.013(3) 0.020(3) 0.023(3) C04Q 0.073(5) 0.070(5) 0.070(5) -0.007(4) 0.034(4) -0.016(4) C04S 0.057(5) 0.080(5) 0.061(5) -0.016(4) 0.029(4) -0.004(4) O04T 0.182(7) 0.074(4) 0.109(5) 0.010(4) 0.080(5) 0.001(4) C04Y 0.058(2) 0.060(2) 0.057(2) -0.0004(13) 0.0243(14) -0.0034(13) C050 0.125(7) 0.098(6) 0.110(6) 0.047(5) 0.096(6) 0.050(5) C055 0.109(7) 0.112(7) 0.087(6) 0.024(5) 0.046(5) 0.022(6) C23 0.184(10) 0.091(6) 0.098(6) 0.043(5) 0.100(7) 0.085(7) O3 0.104(4) 0.062(3) 0.065(3) 0.012(2) 0.057(3) -0.005(3) C38 0.191(12) 0.147(10) 0.048(6) -0.027(6) -0.054(6) 0.042(9) O2 0.083(4) 0.084(4) 0.092(4) 0.030(3) 0.057(3) 0.032(3) N57 0.170(8) 0.064(5) 0.109(6) 0.026(4) 0.108(6) 0.015(5) O1 0.205(9) 0.122(7) 0.175(8) 0.053(6) 0.121(8) 0.040(6) C29 0.095(5) 0.045(4) 0.069(5) -0.002(3) 0.045(4) -0.015(4) C31 0.048(4) 0.063(4) 0.057(4) -0.002(3) 0.021(3) -0.012(3) C33 0.061(4) 0.074(4) 0.031(3) -0.011(3) 0.030(3) -0.022(3) C35 0.076(5) 0.129(8) 0.061(5) -0.005(5) 0.039(4) -0.035(5) C22 0.087(5) 0.121(7) 0.046(4) -0.032(4) 0.048(4) -0.070(5) C27 0.070(5) 0.150(9) 0.052(5) 0.001(5) 0.017(4) -0.058(6) O13 0.140(6) 0.098(5) 0.173(7) 0.051(5) 0.117(6) 0.019(4) S21 0.1069(18) 0.0897(16) 0.0913(17) -0.0058(13) 0.0535(15) -0.0135(14) S37 0.0806(16) 0.0905(18) 0.141(2) -0.0058(17) 0.0329(16) 0.0109(14) O25 0.110(4) 0.099(4) 0.045(3) -0.003(3) 0.036(3) -0.032(3) C41 0.135(9) 0.060(6) 0.310(18) -0.044(8) 0.151(11) -0.025(6) C39 0.173(11) 0.113(9) 0.181(12) -0.001(8) 0.113(10) -0.031(8) N51 0.069(11) 0.084(12) 0.079(11) 0.031(9) 0.045(9) 0.007(9) C65 0.118(8) 0.163(11) 0.077(7) 0.006(7) 0.015(6) -0.035(8) O51 0.250(10) 0.113(6) 0.323(12) -0.076(7) 0.241(10) -0.058(6) C56 0.109(7) 0.106(7) 0.132(9) 0.027(6) 0.062(7) 0.012(6) N7 0.043(7) 0.048(7) 0.051(7) 0.001(6) 0.023(6) -0.013(5) O10 0.167(11) 0.166(11) 0.167(11) -0.001(3) 0.065(5) 0.001(3) N29 0.037(8) 0.058(9) 0.051(9) 0.001(9) 0.023(8) 0.013(7) O5 0.118(7) 0.120(7) 0.117(7) 0.000(3) 0.048(4) 0.000(3) 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 N00A Pd01 N00C 90.08(17) . . ? N00A Pd01 N00L 89.63(17) . . ? N00A Pd01 N00W 178.11(17) . . ? N00C Pd01 N00L 179.60(18) . . ? N00C Pd01 N00W 90.04(17) . . ? N00L Pd01 N00W 90.26(18) . . ? N00G Pd02 N00K 89.78(19) . . ? N00G Pd02 N00T 90.69(18) . . ? N00G Pd02 N01K 179.0(2) . . ? N00K Pd02 N01K 89.30(19) . . ? N00T Pd02 N00K 177.83(19) . . ? N00T Pd02 N01K 90.21(19) . . ? O00R S003 C03K 108.5(3) . . ? O00R S003 C38 98.0(6) . . ? C38 S003 C03K 96.3(5) . . ? O008 S006 C04F 108.7(4) . . ? O008 S006 C055 113.0(4) . . ? C04F S006 C055 100.0(6) . . ? C012 O009 C02E 120.3(5) . . ? C00P N00A Pd01 118.8(3) . . ? C00P N00A C022 117.9(5) . . ? C022 N00A Pd01 123.2(4) . . ? C010 N00C Pd01 117.2(3) . . ? C01H N00C Pd01 122.7(3) . . ? C01H N00C C010 119.4(5) . . ? N00N N00D H00D 120.2 . . ? N00N N00D C00U 119.6(5) . . ? C00U N00D H00D 120.2 . . ? C02C N00F N00H 114.7(5) . . ? C01V N00G Pd02 119.0(4) . . ? C01Y N00G Pd02 120.4(4) . . ? C01Y N00G C01V 119.6(5) . . ? N00F N00H H00H 121.4 . . ? C048 N00H N00F 117.1(5) . . ? C048 N00H H00H 121.4 . . ? N1 N00I H00I 120.7 . . ? C03S N00I H00I 120.7 . . ? C03S N00I N1 118.6(5) . . ? N00O N00J H00J 121.8 . . ? C00S N00J H00J 121.8 . . ? C00S N00J N00O 116.5(5) . . ? C02M N00K Pd02 120.1(4) . . ? C02M N00K C033 118.1(5) . . ? C033 N00K Pd02 121.6(4) . . ? C01T N00L Pd01 121.3(4) . . ? C01T N00L C03A 120.0(5) . . ? C03A N00L Pd01 118.1(4) . . ? C03H N00N N00D 116.1(5) . . ? C01U N00O N00J 113.1(4) . . ? N00A C00P H00P 118.7 . . ? N00A C00P C023 122.7(5) . . ? C023 C00P H00P 118.7 . . ? C029 N1 N00I 115.2(5) . . ? O00E C00S N00J 123.5(5) . . ? O00E C00S C01F 118.4(5) . . ? N00J C00S C01F 118.1(4) . . ? C028 N00T Pd02 120.7(4) . . ? C028 N00T C036 116.3(5) . . ? C036 N00T Pd02 122.8(4) . . ? O00B C00U N00D 119.2(5) . . ? O00B C00U C01X 122.5(6) . . ? N00D C00U C01X 118.3(5) . . ? C01D N00W Pd01 117.9(4) . . ? C041 N00W Pd01 120.7(4) . . ? C041 N00W C01D 121.2(5) . . ? C010 C00X C020 114.8(5) . . ? C01P C00X C010 119.4(6) . . ? C01P C00X C020 125.8(6) . . ? C03L N00Y N01A 116.3(5) . . ? N00C C010 H010 120.1 . . ? C00X C010 N00C 119.7(5) . . ? C00X C010 H010 120.1 . . ? C01Q C011 H011 120.1 . . ? C03R C011 H011 120.1 . . ? C03R C011 C01Q 119.8(6) . . ? C018 C012 O009 118.4(5) . . ? C02W C012 O009 122.0(5) . . ? C02W C012 C018 119.0(5) . . ? C01X C014 H014 120.5 . . ? C02W C014 H014 120.5 . . ? C02W C014 C01X 119.1(6) . . ? C035 O015 C22 120.9(5) . . ? C012 C018 H018 119.3 . . ? C012 C018 C01S 121.4(5) . . ? C01S C018 H018 119.3 . . ? N00Y N01A H01A 122.4 . . ? C045 N01A N00Y 115.3(5) . . ? C045 N01A H01A 122.4 . . ? C03W O01B C04D 119.3(5) . . ? C02P O01C C03G 118.3(5) . . ? N00W C01D H01D 119.2 . . ? N00W C01D C034 121.7(6) . . ? C034 C01D H01D 119.2 . . ? C028 C01E C01L 117.3(5) . . ? C028 C01E C03L 120.7(5) . . ? C03L C01E C01L 122.0(6) . . ? C01N C01F C00S 123.1(5) . . ? C03D C01F C00S 120.1(5) . . ? C03D C01F C01N 116.8(5) . . ? N00C C01H H01H 119.2 . . ? N00C C01H C01J 121.7(5) . . ? C01J C01H H01H 119.2 . . ? C01R C01I C02C 116.2(5) . . ? C01R C01I C02S 118.3(5) . . ? C02S C01I C02C 125.5(5) . . ? C01H C01J H01J 121.6 . . ? C01H C01J C01P 116.8(5) . . ? C01P C01J H01J 121.6 . . ? C01R N01K Pd02 116.9(4) . . ? C047 N01K Pd02 120.2(4) . . ? C047 N01K C01R 122.7(5) . . ? C01E C01L H01L 123.0 . . ? C042 C01L C01E 114.1(6) . . ? C042 C01L H01L 123.0 . . ? C021 C01M C029 126.8(6) . . ? C021 C01M C02M 116.3(5) . . ? C02M C01M C029 116.5(5) . . ? C01F C01N H01N 118.5 . . ? C03I C01N C01F 123.0(5) . . ? C03I C01N H01N 118.5 . . ? C01V C01O H01O 117.7 . . ? C01V C01O C02F 124.5(6) . . ? C02F C01O H01O 117.7 . . ? C00X C01P C01J 122.8(6) . . ? C00X C01P H01P 118.6 . . ? C01J C01P H01P 118.6 . . ? C011 C01Q H01Q 120.5 . . ? C02E C01Q C011 119.1(6) . . ? C02E C01Q H01Q 120.5 . . ? C01I C01R H01R 120.3 . . ? N01K C01R C01I 119.4(5) . . ? N01K C01R H01R 120.3 . . ? C018 C01S H01S 120.0 . . ? C01X C01S C018 120.0(5) . . ? C01X C01S H01S 120.0 . . ? N00L C01T H01T 119.0 . . ? N00L C01T C03B 122.1(5) . . ? C03B C01T H01T 119.0 . . ? N00O C01U H01U 121.8 . . ? N00O C01U C023 116.4(5) . . ? C023 C01U H01U 121.8 . . ? N00G C01V H01V 120.6 . . ? C01O C01V N00G 118.7(6) . . ? C01O C01V H01V 120.6 . . ? C020 N01W H01W 122.5 . . ? C020 N01W N027 115.1(5) . . ? N027 N01W H01W 122.5 . . ? C014 C01X C00U 122.3(5) . . ? C01S C01X C00U 117.7(5) . . ? C01S C01X C014 120.0(5) . . ? N00G C01Y H01Y 118.8 . . ? N00G C01Y C032 122.5(5) . . ? C032 C01Y H01Y 118.8 . . ? C00X C020 H020 122.0 . . ? N01W C020 C00X 115.9(5) . . ? N01W C020 H020 122.0 . . ? C01M C021 H021 119.9 . . ? C030 C021 C01M 120.1(6) . . ? C030 C021 H021 119.9 . . ? N00A C022 H022 118.2 . . ? C02U C022 N00A 123.7(5) . . ? C02U C022 H022 118.2 . . ? C00P C023 C01U 117.2(5) . . ? C038 C023 C00P 120.1(5) . . ? C038 C023 C01U 122.7(5) . . ? N02R N026 H026 119.4 . . ? C04H N026 H026 119.4 . . ? C04H N026 N02R 121.2(6) . . ? N01W N027 H027 108.6 . . ? C02Y N027 N01W 117.3(5) . . ? C02Y N027 H027 112.3 . . ? N00T C028 C01E 124.5(5) . . ? N00T C028 H028 117.7 . . ? C01E C028 H028 117.7 . . ? N1 C029 C01M 116.8(6) . . ? N1 C029 H029 121.6 . . ? C01M C029 H029 121.6 . . ? C02S C02A H02A 119.3 . . ? C02S C02A C047 121.4(5) . . ? C047 C02A H02A 119.3 . . ? N00F C02C C01I 115.0(5) . . ? N00F C02C H02C 122.5 . . ? C01I C02C H02C 122.5 . . ? C01Q C02E O009 117.5(6) . . ? C01Q C02E C03C 123.3(6) . . ? C03C C02E O009 119.0(6) . . ? C01O C02F H02F 121.9 . . ? C01O C02F C032 116.2(6) . . ? C032 C02F H02F 121.9 . . ? C031 C02G H02G 118.8 . . ? C031 C02G C035 122.4(6) . . ? C035 C02G H02G 118.8 . . ? N02J N02H H02H 121.8 . . ? C04S N02H H02H 121.8 . . ? C04S N02H N02J 116.4(6) . . ? C02L C02I H02I 119.2 . . ? C02Q C02I H02I 119.2 . . ? C02Q C02I C02L 121.5(6) . . ? C02Z N02J N02H 112.5(6) . . ? C02I C02L C045 117.7(5) . . ? C043 C02L C02I 118.0(6) . . ? C043 C02L C045 124.3(6) . . ? N00K C02M C01M 123.4(5) . . ? N00K C02M H02M 118.3 . . ? C01M C02M H02M 118.3 . . ? C040 C02O H02O 120.2 . . ? C040 C02O C041 119.6(6) . . ? C041 C02O H02O 120.2 . . ? C03E C02P O01C 116.2(6) . . ? C03M C02P O01C 121.7(7) . . ? C03M C02P C03E 122.1(6) . . ? C02I C02Q H02Q 122.4 . . ? C03G C02Q C02I 115.3(7) . . ? C03G C02Q H02Q 122.4 . . ? C03O N02R N026 119.3(6) . . ? C01I C02S H02S 120.5 . . ? C02A C02S C01I 119.1(6) . . ? C02A C02S H02S 120.5 . . ? C022 C02U H02U 120.5 . . ? C022 C02U C038 119.0(5) . . ? C038 C02U H02U 120.5 . . ? C012 C02W C014 120.4(6) . . ? C012 C02W H02W 119.8 . . ? C014 C02W H02W 119.8 . . ? C03M C02X H02X 118.4 . . ? C03P C02X H02X 118.4 . . ? C03P C02X C03M 123.3(7) . . ? O00M C02Y N027 122.1(6) . . ? O00M C02Y C03P 123.2(6) . . ? N027 C02Y C03P 114.7(5) . . ? N02J C02Z H02Z 123.5 . . ? N02J C02Z C032 112.9(7) . . ? C032 C02Z H02Z 123.5 . . ? C021 C030 H030 120.4 . . ? C033 C030 C021 119.2(5) . . ? C033 C030 H030 120.4 . . ? C02G C031 H031 119.8 . . ? C02G C031 C03Y 120.5(6) . . ? C03Y C031 H031 119.8 . . ? C01Y C032 C02Z 117.3(5) . . ? C02F C032 C01Y 118.2(5) . . ? C02F C032 C02Z 124.4(6) . . ? N00K C033 H033 118.7 . . ? C030 C033 N00K 122.6(5) . . ? C030 C033 H033 118.7 . . ? C01D C034 C03O 121.0(6) . . ? C01D C034 C040 115.8(6) . . ? C03O C034 C040 123.1(6) . . ? O015 C035 C02G 117.8(6) . . ? O015 C035 C04Q 125.1(6) . . ? C02G C035 C04Q 116.8(6) . . ? N00T C036 H036 118.4 . . ? C042 C036 N00T 123.2(6) . . ? C042 C036 H036 118.4 . . ? C023 C038 C02U 116.5(5) . . ? C023 C038 H038 121.7 . . ? C02U C038 H038 121.7 . . ? C03C C039 H039 119.2 . . ? C03R C039 H039 119.2 . . ? C03R C039 C03C 121.7(6) . . ? N00L C03A H03A 119.2 . . ? N00L C03A C044 121.6(5) . . ? C044 C03A H03A 119.2 . . ? C01T C03B C03H 119.8(6) . . ? C04P C03B C01T 117.6(5) . . ? C04P C03B C03H 122.5(6) . . ? C02E C03C C039 115.7(6) . . ? C02E C03C H03C 122.2 . . ? C039 C03C H03C 122.2 . . ? C01F C03D H03D 118.4 . . ? C01F C03D C03V 123.2(6) . . ? C03V C03D H03D 118.4 . . ? C02P C03E H03E 120.5 . . ? C046 C03E C02P 119.1(7) . . ? C046 C03E H03E 120.5 . . ? C02Q C03G O01C 111.3(6) . . ? C04B C03G O01C 121.8(6) . . ? C04B C03G C02Q 126.9(6) . . ? N00N C03H C03B 119.4(6) . . ? N00N C03H H03H 120.3 . . ? C03B C03H H03H 120.3 . . ? C01N C03I H03I 121.5 . . ? C01N C03I C03W 117.0(6) . . ? C03W C03I H03I 121.5 . . ? S003 C03K H03B 109.5 . . ? S003 C03K H03F 109.5 . . ? S003 C03K H03G 109.5 . . ? H03B C03K H03F 109.5 . . ? H03B C03K H03G 109.5 . . ? H03F C03K H03G 109.5 . . ? N00Y C03L C01E 120.9(6) . . ? N00Y C03L H03L 119.5 . . ? C01E C03L H03L 119.5 . . ? C02P C03M C02X 118.2(7) . . ? C02P C03M H03M 120.9 . . ? C02X C03M H03M 120.9 . . ? C04J C03N H03N 117.9 . . ? C04Y C03N H03N 117.9 . . ? C04Y C03N C04J 124.2(7) . . ? N02R C03O C034 123.3(7) . . ? N02R C03O H03O 118.3 . . ? C034 C03O H03O 118.3 . . ? C02X C03P C02Y 124.1(7) . . ? C02X C03P C046 119.9(6) . . ? C046 C03P C02Y 115.9(6) . . ? C011 C03R C039 120.2(6) . . ? C011 C03R C03S 117.3(6) . . ? C039 C03R C03S 122.5(6) . . ? N00I C03S C03R 117.2(6) . . ? O01G C03S N00I 123.1(6) . . ? O01G C03S C03R 119.5(6) . . ? C03D C03V H03V 121.5 . . ? C03W C03V C03D 117.0(6) . . ? C03W C03V H03V 121.5 . . ? C03I C03W O01B 123.3(5) . . ? C03V C03W O01B 113.6(5) . . ? C03V C03W C03I 123.1(6) . . ? C031 C03Y C04H 116.3(6) . . ? C04A C03Y C031 118.6(6) . . ? C04A C03Y C04H 125.1(6) . . ? C02O C040 C034 121.6(6) . . ? C02O C040 H040 119.2 . . ? C034 C040 H040 119.2 . . ? N00W C041 C02O 120.0(6) . . ? N00W C041 H041 120.0 . . ? C02O C041 H041 120.0 . . ? C01L C042 H042 117.8 . . ? C036 C042 C01L 124.5(6) . . ? C036 C042 H042 117.8 . . ? C02L C043 H043 119.3 . . ? C02L C043 C04B 121.5(7) . . ? C04B C043 H043 119.3 . . ? C03A C044 H044 121.4 . . ? C03A C044 C04P 117.2(6) . . ? C04P C044 H044 121.4 . . ? O016 C045 N01A 125.8(6) . . ? O016 C045 C02L 119.0(6) . . ? N01A C045 C02L 115.2(6) . . ? C03E C046 C03P 116.7(7) . . ? C03E C046 H046 121.7 . . ? C03P C046 H046 121.7 . . ? N01K C047 C02A 119.0(5) . . ? N01K C047 H047 120.5 . . ? C02A C047 H047 120.5 . . ? N00H C048 C33 113.9(5) . . ? O00Z C048 N00H 124.6(6) . . ? O00Z C048 C33 121.0(6) . . ? C03Y C04A H04A 118.3 . . ? C03Y C04A C04Q 123.4(7) . . ? C04Q C04A H04A 118.3 . . ? C03G C04B C043 116.3(6) . . ? C03G C04B H04B 121.8 . . ? C043 C04B H04B 121.8 . . ? C04Y C04D O01B 121.5(6) . . ? C23 C04D O01B 111.6(6) . . ? C23 C04D C04Y 126.9(7) . . ? S006 C04F H04C 109.5 . . ? S006 C04F H04D 109.5 . . ? S006 C04F H04E 109.5 . . ? H04C C04F H04D 109.5 . . ? H04C C04F H04E 109.5 . . ? H04D C04F H04E 109.5 . . ? N026 C04H C03Y 117.5(6) . . ? O04T C04H N026 118.8(7) . . ? O04T C04H C03Y 122.7(6) . . ? C03N C04J C04S 123.6(6) . . ? C03N C04J C050 121.4(6) . . ? C050 C04J C04S 115.0(6) . . ? C03B C04P C044 121.4(6) . . ? C03B C04P H04P 119.3 . . ? C044 C04P H04P 119.3 . . ? C035 C04Q H04Q 121.3 . . ? C04A C04Q C035 117.3(7) . . ? C04A C04Q H04Q 121.3 . . ? O025 C04S N02H 125.2(7) . . ? O025 C04S C04J 118.7(7) . . ? N02H C04S C04J 115.9(7) . . ? C03N C04Y C04D 111.5(6) . . ? C03N C04Y H04Y 124.2 . . ? C04D C04Y H04Y 124.2 . . ? C04J C050 H050 121.4 . . ? C23 C050 C04J 117.1(7) . . ? C23 C050 H050 121.4 . . ? S006 C055 H05A 109.5 . . ? S006 C055 H05B 109.5 . . ? S006 C055 H05C 109.5 . . ? H05A C055 H05B 109.5 . . ? H05A C055 H05C 109.5 . . ? H05B C055 H05C 109.5 . . ? C04D C23 C050 118.8(7) . . ? C04D C23 H23 120.6 . . ? C050 C23 H23 120.6 . . ? S003 C38 H38A 109.5 . . ? S003 C38 H38B 109.5 . . ? S003 C38 H38C 109.5 . . ? H38A C38 H38B 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? O3 N57 O1 118.5(8) . . ? O13 N57 O3 122.0(8) . . ? O13 N57 O1 119.4(7) . . ? C31 C29 H29 121.0 . . ? C22 C29 H29 121.0 . . ? C22 C29 C31 118.0(7) . . ? C29 C31 H31 121.3 . . ? C33 C31 C29 117.3(6) . . ? C33 C31 H31 121.3 . . ? C31 C33 C048 119.0(6) . . ? C31 C33 C27 125.1(6) . . ? C27 C33 C048 115.7(6) . . ? C22 C35 H35 120.4 . . ? C27 C35 H35 120.4 . . ? C27 C35 C22 119.2(7) . . ? O015 C22 C35 114.3(7) . . ? C29 C22 O015 122.8(7) . . ? C29 C22 C35 122.4(6) . . ? C33 C27 C35 116.3(7) . . ? C33 C27 H27 121.9 . . ? C35 C27 H27 121.9 . . ? O25 S21 C41 98.4(6) . . ? O25 S21 C39 112.1(5) . . ? C39 S21 C41 102.5(6) . . ? O51 S37 C65 111.8(5) . . ? O51 S37 C56 99.5(6) . . ? C56 S37 C65 95.0(5) . . ? S21 C41 H41A 109.5 . . ? S21 C41 H41B 109.5 . . ? S21 C41 H41C 109.5 . . ? H41A C41 H41B 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? S21 C39 H39A 109.5 . . ? S21 C39 H39B 109.5 . . ? S21 C39 H39C 109.5 . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? S37 C65 H65A 109.5 . . ? S37 C65 H65B 109.5 . . ? S37 C65 H65C 109.5 . . ? H65A C65 H65B 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? S37 C56 H56A 109.5 . . ? S37 C56 H56B 109.5 . . ? S37 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? O2 N7 O10 127(2) . . ? O2 N7 O5 130(2) . . ? O5 N7 O10 102.0(16) . . ? 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 Pd01 N00A 2.002(5) . ? Pd01 N00C 2.005(4) . ? Pd01 N00L 2.026(5) . ? Pd01 N00W 2.048(5) . ? Pd02 N00G 1.993(5) . ? Pd02 N00K 2.016(5) . ? Pd02 N00T 1.995(4) . ? Pd02 N01K 2.041(5) . ? S003 O00R 1.507(5) . ? S003 C03K 1.748(8) . ? S003 C38 1.533(13) . ? S006 O008 1.487(4) . ? S006 C04F 1.662(10) . ? S006 C055 1.678(9) . ? O009 C012 1.387(7) . ? O009 C02E 1.402(7) . ? N00A C00P 1.317(6) . ? N00A C022 1.364(7) . ? O00B C00U 1.224(7) . ? N00C C010 1.393(7) . ? N00C C01H 1.333(6) . ? N00D H00D 0.8800 . ? N00D N00N 1.341(6) . ? N00D C00U 1.390(8) . ? O00E C00S 1.258(6) . ? N00F N00H 1.406(6) . ? N00F C02C 1.308(8) . ? N00G C01V 1.376(7) . ? N00G C01Y 1.311(7) . ? N00H H00H 0.8800 . ? N00H C048 1.334(8) . ? N00I H00I 0.8800 . ? N00I N1 1.395(7) . ? N00I C03S 1.342(8) . ? N00J H00J 0.8800 . ? N00J N00O 1.389(6) . ? N00J C00S 1.349(7) . ? N00K C02M 1.300(7) . ? N00K C033 1.384(7) . ? N00L C01T 1.320(7) . ? N00L C03A 1.366(8) . ? O00M C02Y 1.239(7) . ? N00N C03H 1.252(8) . ? N00O C01U 1.294(7) . ? C00P H00P 0.9500 . ? C00P C023 1.391(8) . ? N1 C029 1.305(8) . ? C00S C01F 1.479(8) . ? N00T C028 1.310(8) . ? N00T C036 1.367(7) . ? C00U C01X 1.483(8) . ? N00W C01D 1.357(7) . ? N00W C041 1.331(7) . ? C00X C010 1.387(8) . ? C00X C01P 1.305(8) . ? C00X C020 1.478(9) . ? N00Y N01A 1.399(7) . ? N00Y C03L 1.323(8) . ? O00Z C048 1.211(7) . ? C010 H010 0.9500 . ? C011 H011 0.9500 . ? C011 C01Q 1.418(8) . ? C011 C03R 1.341(9) . ? C012 C018 1.378(8) . ? C012 C02W 1.372(9) . ? C014 H014 0.9500 . ? C014 C01X 1.422(8) . ? C014 C02W 1.393(8) . ? O015 C035 1.345(7) . ? O015 C22 1.406(7) . ? O016 C045 1.233(7) . ? C018 H018 0.9500 . ? C018 C01S 1.391(7) . ? N01A H01A 0.8800 . ? N01A C045 1.328(9) . ? O01B C03W 1.412(7) . ? O01B C04D 1.474(8) . ? O01C C02P 1.429(8) . ? O01C C03G 1.435(8) . ? C01D H01D 0.9500 . ? C01D C034 1.389(9) . ? C01E C01L 1.432(8) . ? C01E C028 1.396(9) . ? C01E C03L 1.422(8) . ? C01F C01N 1.395(5) . ? C01F C03D 1.392(6) . ? O01G C03S 1.248(8) . ? C01H H01H 0.9500 . ? C01H C01J 1.388(8) . ? C01I C01R 1.411(8) . ? C01I C02C 1.460(8) . ? C01I C02S 1.435(8) . ? C01J H01J 0.9500 . ? C01J C01P 1.400(9) . ? N01K C01R 1.365(7) . ? N01K C047 1.339(8) . ? C01L H01L 0.9500 . ? C01L C042 1.397(9) . ? C01M C021 1.401(8) . ? C01M C029 1.457(8) . ? C01M C02M 1.434(8) . ? C01N H01N 0.9500 . ? C01N C03I 1.392(5) . ? C01O H01O 0.9500 . ? C01O C01V 1.338(8) . ? C01O C02F 1.364(8) . ? C01P H01P 0.9500 . ? C01Q H01Q 0.9500 . ? C01Q C02E 1.323(9) . ? C01R H01R 0.9500 . ? C01S H01S 0.9500 . ? C01S C01X 1.339(8) . ? C01T H01T 0.9500 . ? C01T C03B 1.429(8) . ? C01U H01U 0.9500 . ? C01U C023 1.488(7) . ? C01V H01V 0.9500 . ? N01W H01W 0.8800 . ? N01W C020 1.264(8) . ? N01W N027 1.412(6) . ? C01Y H01Y 0.9500 . ? C01Y C032 1.408(8) . ? C020 H020 0.9500 . ? C021 H021 0.9500 . ? C021 C030 1.375(8) . ? C022 H022 0.9500 . ? C022 C02U 1.340(8) . ? C023 C038 1.384(8) . ? O025 C04S 1.208(9) . ? N026 H026 0.8800 . ? N026 N02R 1.337(7) . ? N026 C04H 1.315(8) . ? N027 H027 0.8795 . ? N027 C02Y 1.358(8) . ? C028 H028 0.9500 . ? C029 H029 0.9500 . ? C02A H02A 0.9500 . ? C02A C02S 1.352(9) . ? C02A C047 1.410(9) . ? C02C H02C 0.9500 . ? C02E C03C 1.386(9) . ? C02F H02F 0.9500 . ? C02F C032 1.398(7) . ? C02G H02G 0.9500 . ? C02G C031 1.338(9) . ? C02G C035 1.384(9) . ? N02H H02H 0.8800 . ? N02H N02J 1.385(8) . ? N02H C04S 1.338(9) . ? C02I H02I 0.9500 . ? C02I C02L 1.403(9) . ? C02I C02Q 1.399(8) . ? N02J C02Z 1.279(9) . ? C02L C043 1.369(9) . ? C02L C045 1.506(8) . ? C02M H02M 0.9500 . ? C02O H02O 0.9500 . ? C02O C040 1.330(10) . ? C02O C041 1.406(9) . ? C02P C03E 1.399(10) . ? C02P C03M 1.340(10) . ? C02Q H02Q 0.9500 . ? C02Q C03G 1.354(9) . ? N02R C03O 1.275(9) . ? C02S H02S 0.9500 . ? C02U H02U 0.9500 . ? C02U C038 1.440(8) . ? C02W H02W 0.9500 . ? C02X H02X 0.9500 . ? C02X C03M 1.355(9) . ? C02X C03P 1.333(10) . ? C02Y C03P 1.497(8) . ? C02Z H02Z 0.9500 . ? C02Z C032 1.553(9) . ? C030 H030 0.9500 . ? C030 C033 1.358(9) . ? C031 H031 0.9500 . ? C031 C03Y 1.389(9) . ? C033 H033 0.9500 . ? C034 C03O 1.407(10) . ? C034 C040 1.431(9) . ? C035 C04Q 1.434(10) . ? C036 H036 0.9500 . ? C036 C042 1.262(9) . ? C038 H038 0.9500 . ? C039 H039 0.9500 . ? C039 C03C 1.411(8) . ? C039 C03R 1.360(9) . ? C03A H03A 0.9500 . ? C03A C044 1.405(9) . ? C03B C03H 1.484(7) . ? C03B C04P 1.366(9) . ? C03C H03C 0.9500 . ? C03D H03D 0.9500 . ? C03D C03V 1.393(6) . ? C03E H03E 0.9500 . ? C03E C046 1.397(9) . ? C03G C04B 1.338(10) . ? C03H H03H 0.9500 . ? C03I H03I 0.9500 . ? C03I C03W 1.394(6) . ? C03K H03B 0.9800 . ? C03K H03F 0.9800 . ? C03K H03G 0.9800 . ? C03L H03L 0.9500 . ? C03M H03M 0.9500 . ? C03N H03N 0.9500 . ? C03N C04J 1.388(8) . ? C03N C04Y 1.386(8) . ? C03O H03O 0.9500 . ? C03P C046 1.430(10) . ? C03R C03S 1.488(8) . ? C03V H03V 0.9500 . ? C03V C03W 1.386(6) . ? C03Y C04A 1.325(9) . ? C03Y C04H 1.513(9) . ? C040 H040 0.9500 . ? C041 H041 0.9500 . ? C042 H042 0.9500 . ? C043 H043 0.9500 . ? C043 C04B 1.402(10) . ? C044 H044 0.9500 . ? C044 C04P 1.407(9) . ? C046 H046 0.9500 . ? C047 H047 0.9500 . ? C048 C33 1.532(8) . ? C04A H04A 0.9500 . ? C04A C04Q 1.384(9) . ? C04B H04B 0.9500 . ? C04D C04Y 1.438(8) . ? C04D C23 1.365(9) . ? C04F H04C 0.9800 . ? C04F H04D 0.9800 . ? C04F H04E 0.9800 . ? C04H O04T 1.217(8) . ? C04J C04S 1.494(9) . ? C04J C050 1.412(8) . ? C04P H04P 0.9500 . ? C04Q H04Q 0.9500 . ? C04Y H04Y 0.9500 . ? C050 H050 0.9500 . ? C050 C23 1.399(8) . ? C055 H05A 0.9800 . ? C055 H05B 0.9800 . ? C055 H05C 0.9800 . ? C23 H23 0.9500 . ? O3 N57 1.228(7) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? O2 N51 1.19(2) . ? O2 N7 1.247(16) . ? O2 N29 1.359(18) . ? N57 O1 1.279(10) . ? N57 O13 1.180(8) . ? C29 H29 0.9500 . ? C29 C31 1.476(9) . ? C29 C22 1.304(10) . ? C31 H31 0.9500 . ? C31 C33 1.359(9) . ? C33 C27 1.365(10) . ? C35 H35 0.9500 . ? C35 C22 1.424(12) . ? C35 C27 1.398(10) . ? C27 H27 0.9500 . ? S21 O25 1.506(6) . ? S21 C41 1.752(9) . ? S21 C39 1.727(11) . ? S37 C65 1.985(11) . ? S37 O51 1.546(8) . ? S37 C56 1.832(10) . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? N7 O10 1.257(10) . ? N7 O5 1.254(8) . ? 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 Pd01 N00A C00P C023 -179.4(4) . . . . ? Pd01 N00A C022 C02U 179.5(5) . . . . ? Pd01 N00C C010 C00X -167.5(4) . . . . ? Pd01 N00C C01H C01J 169.9(5) . . . . ? Pd01 N00L C01T C03B 170.9(5) . . . . ? Pd01 N00L C03A C044 -172.9(5) . . . . ? Pd01 N00W C01D C034 170.1(5) . . . . ? Pd01 N00W C041 C02O -171.9(5) . . . . ? Pd02 N00G C01V C01O -171.2(5) . . . . ? Pd02 N00G C01Y C032 168.3(5) . . . . ? Pd02 N00K C02M C01M 178.8(4) . . . . ? Pd02 N00K C033 C030 -179.8(5) . . . . ? Pd02 N00T C028 C01E -179.4(4) . . . . ? Pd02 N00T C036 C042 -178.7(6) . . . . ? Pd02 N01K C01R C01I -179.8(4) . . . . ? Pd02 N01K C047 C02A -179.7(6) . . . . ? O009 C012 C018 C01S -171.7(5) . . . . ? O009 C012 C02W C014 170.2(6) . . . . ? O009 C02E C03C C039 172.4(5) . . . . ? N00A C00P C023 C01U -176.8(5) . . . . ? N00A C00P C023 C038 2.1(8) . . . . ? N00A C022 C02U C038 -2.4(10) . . . . ? O00B C00U C01X C014 162.4(6) . . . . ? O00B C00U C01X C01S -18.5(9) . . . . ? N00C C01H C01J C01P -1.5(10) . . . . ? N00D N00N C03H C03B -179.7(6) . . . . ? N00D C00U C01X C014 -14.8(9) . . . . ? N00D C00U C01X C01S 164.3(5) . . . . ? O00E C00S C01F C01N 158.8(7) . . . . ? O00E C00S C01F C03D -18.7(10) . . . . ? N00F N00H C048 O00Z -3.1(10) . . . . ? N00F N00H C048 C33 -175.5(6) . . . . ? N00G C01Y C032 C02F -0.1(9) . . . . ? N00G C01Y C032 C02Z 178.8(6) . . . . ? N00H N00F C02C C01I -178.6(5) . . . . ? N00H C048 C33 C31 -54.9(9) . . . . ? N00H C048 C33 C27 130.9(8) . . . . ? N00I N1 C029 C01M 179.5(5) . . . . ? N00J N00O C01U C023 178.3(4) . . . . ? N00J C00S C01F C01N -23.8(9) . . . . ? N00J C00S C01F C03D 158.8(7) . . . . ? N00L C01T C03B C03H 180.0(6) . . . . ? N00L C01T C03B C04P 3.5(10) . . . . ? N00L C03A C044 C04P -0.1(11) . . . . ? O00M C02Y C03P C02X -156.4(8) . . . . ? O00M C02Y C03P C046 26.4(11) . . . . ? N00N N00D C00U O00B 1.4(8) . . . . ? N00N N00D C00U C01X 178.7(5) . . . . ? N00O N00J C00S O00E -9.3(9) . . . . ? N00O N00J C00S C01F 173.4(5) . . . . ? N00O C01U C023 C00P 175.7(5) . . . . ? N00O C01U C023 C038 -3.1(8) . . . . ? C00P N00A C022 C02U 4.2(9) . . . . ? C00P C023 C038 C02U -0.2(9) . . . . ? N1 N00I C03S O01G 11.8(10) . . . . ? N1 N00I C03S C03R -174.1(6) . . . . ? C00S N00J N00O C01U -178.4(5) . . . . ? C00S C01F C01N C03I -176.3(7) . . . . ? C00S C01F C03D C03V 178.5(7) . . . . ? N00T C036 C042 C01L -3.8(12) . . . . ? C00U N00D N00N C03H 178.4(6) . . . . ? N00W C01D C034 C03O -179.0(6) . . . . ? N00W C01D C034 C040 3.9(10) . . . . ? N00Y N01A C045 O016 4.8(10) . . . . ? N00Y N01A C045 C02L -172.1(5) . . . . ? O00Z C048 C33 C31 132.4(8) . . . . ? O00Z C048 C33 C27 -41.8(11) . . . . ? C010 N00C C01H C01J -0.5(9) . . . . ? C010 C00X C01P C01J 2.2(10) . . . . ? C010 C00X C020 N01W -157.4(6) . . . . ? C011 C01Q C02E O009 -170.0(5) . . . . ? C011 C01Q C02E C03C 4.8(10) . . . . ? C011 C03R C03S N00I 144.0(6) . . . . ? C011 C03R C03S O01G -41.7(10) . . . . ? C012 O009 C02E C01Q -136.7(6) . . . . ? C012 O009 C02E C03C 48.3(8) . . . . ? C012 C018 C01S C01X 2.1(9) . . . . ? O015 C035 C04Q C04A -176.2(7) . . . . ? C018 C012 C02W C014 -1.7(10) . . . . ? C018 C01S C01X C00U 177.6(5) . . . . ? C018 C01S C01X C014 -3.3(9) . . . . ? N01A N00Y C03L C01E 179.2(5) . . . . ? O01B C04D C04Y C03N -178.4(6) . . . . ? O01B C04D C23 C050 177.1(9) . . . . ? O01C C02P C03E C046 169.9(7) . . . . ? O01C C02P C03M C02X -172.8(7) . . . . ? O01C C03G C04B C043 -176.8(7) . . . . ? C01D N00W C041 C02O 1.9(9) . . . . ? C01D C034 C03O N02R 162.5(7) . . . . ? C01D C034 C040 C02O -2.2(11) . . . . ? C01E C01L C042 C036 0.3(11) . . . . ? C01F C01N C03I C03W -3.1(11) . . . . ? C01F C03D C03V C03W -0.9(12) . . . . ? C01H N00C C010 C00X 3.4(8) . . . . ? C01H C01J C01P C00X 0.6(10) . . . . ? C01L C01E C028 N00T -0.1(9) . . . . ? C01L C01E C03L N00Y 6.8(10) . . . . ? C01M C021 C030 C033 -5.0(10) . . . . ? C01N C01F C03D C03V 0.8(11) . . . . ? C01N C03I C03W O01B -175.3(7) . . . . ? C01N C03I C03W C03V 3.0(12) . . . . ? C01O C02F C032 C01Y 2.6(10) . . . . ? C01O C02F C032 C02Z -176.2(7) . . . . ? C01P C00X C010 N00C -4.2(9) . . . . ? C01P C00X C020 N01W 23.4(10) . . . . ? C01Q C011 C03R C039 -1.4(10) . . . . ? C01Q C011 C03R C03S 179.1(6) . . . . ? C01Q C02E C03C C039 -2.3(10) . . . . ? C01R C01I C02C N00F 170.8(5) . . . . ? C01R C01I C02S C02A 1.7(10) . . . . ? C01R N01K C047 C02A 4.9(11) . . . . ? C01T N00L C03A C044 -1.2(9) . . . . ? C01T C03B C03H N00N -175.3(6) . . . . ? C01T C03B C04P C044 -4.9(11) . . . . ? C01U C023 C038 C02U 178.6(5) . . . . ? C01V N00G C01Y C032 0.1(8) . . . . ? C01V C01O C02F C032 -5.7(12) . . . . ? N01W N027 C02Y O00M -3.1(10) . . . . ? N01W N027 C02Y C03P 177.4(6) . . . . ? C01X C014 C02W C012 0.4(10) . . . . ? C01Y N00G C01V C01O -2.8(9) . . . . ? C020 C00X C010 N00C 176.5(5) . . . . ? C020 C00X C01P C01J -178.6(6) . . . . ? C020 N01W N027 C02Y -167.5(6) . . . . ? C021 C01M C029 N1 -8.0(10) . . . . ? C021 C01M C02M N00K -3.4(9) . . . . ? C021 C030 C033 N00K 5.5(10) . . . . ? C022 N00A C00P C023 -3.9(8) . . . . ? C022 C02U C038 C023 0.4(10) . . . . ? N026 N02R C03O C034 175.5(7) . . . . ? N027 N01W C020 C00X 178.2(5) . . . . ? N027 C02Y C03P C02X 23.1(11) . . . . ? N027 C02Y C03P C046 -154.1(7) . . . . ? C028 N00T C036 C042 5.1(10) . . . . ? C028 C01E C01L C042 1.6(8) . . . . ? C028 C01E C03L N00Y -174.7(6) . . . . ? C029 C01M C021 C030 176.0(6) . . . . ? C029 C01M C02M N00K -176.4(5) . . . . ? C02C N00F N00H C048 179.1(6) . . . . ? C02C C01I C01R N01K -176.5(5) . . . . ? C02C C01I C02S C02A 178.7(7) . . . . ? C02E O009 C012 C018 -153.1(6) . . . . ? C02E O009 C012 C02W 35.0(9) . . . . ? C02F C01O C01V N00G 5.9(12) . . . . ? C02G C031 C03Y C04A -2.4(13) . . . . ? C02G C031 C03Y C04H 177.2(7) . . . . ? C02G C035 C04Q C04A 10.9(11) . . . . ? N02H N02J C02Z C032 176.5(6) . . . . ? C02I C02L C043 C04B -7.2(12) . . . . ? C02I C02L C045 O016 5.5(10) . . . . ? C02I C02L C045 N01A -177.3(6) . . . . ? C02I C02Q C03G O01C 175.3(6) . . . . ? C02I C02Q C03G C04B -5.7(12) . . . . ? N02J N02H C04S O025 -5.9(12) . . . . ? N02J N02H C04S C04J -179.6(6) . . . . ? N02J C02Z C032 C01Y 149.5(6) . . . . ? N02J C02Z C032 C02F -31.7(10) . . . . ? C02L C02I C02Q C03G 0.4(11) . . . . ? C02L C043 C04B C03G 2.6(12) . . . . ? C02M N00K C033 C030 -5.0(8) . . . . ? C02M C01M C021 C030 3.9(9) . . . . ? C02M C01M C029 N1 164.1(6) . . . . ? C02P O01C C03G C02Q 162.4(7) . . . . ? C02P O01C C03G C04B -16.6(10) . . . . ? C02P C03E C046 C03P 3.1(11) . . . . ? C02Q C02I C02L C043 5.6(11) . . . . ? C02Q C02I C02L C045 -175.2(7) . . . . ? C02Q C03G C04B C043 4.3(12) . . . . ? N02R N026 C04H C03Y 178.7(7) . . . . ? N02R N026 C04H O04T -11.9(13) . . . . ? C02S C01I C01R N01K 0.8(9) . . . . ? C02S C01I C02C N00F -6.3(9) . . . . ? C02S C02A C047 N01K -2.1(12) . . . . ? C02W C012 C018 C01S 0.5(9) . . . . ? C02W C014 C01X C00U -178.9(6) . . . . ? C02W C014 C01X C01S 2.1(10) . . . . ? C02X C03P C046 C03E 4.6(11) . . . . ? C02Y C03P C046 C03E -178.0(6) . . . . ? C031 C02G C035 O015 179.5(8) . . . . ? C031 C02G C035 C04Q -7.1(12) . . . . ? C031 C03Y C04A C04Q 7.0(13) . . . . ? C031 C03Y C04H N026 -160.4(8) . . . . ? C031 C03Y C04H O04T 30.7(13) . . . . ? C033 N00K C02M C01M 3.9(8) . . . . ? C035 O015 C22 C29 50.6(13) . . . . ? C035 O015 C22 C35 -121.3(8) . . . . ? C035 C02G C031 C03Y 2.7(12) . . . . ? C036 N00T C028 C01E -3.1(9) . . . . ? C039 C03R C03S N00I -35.5(10) . . . . ? C039 C03R C03S O01G 138.8(7) . . . . ? C03A N00L C01T C03B -0.5(9) . . . . ? C03A C044 C04P C03B 3.3(12) . . . . ? C03C C039 C03R C011 4.0(10) . . . . ? C03C C039 C03R C03S -176.5(6) . . . . ? C03D C01F C01N C03I 1.3(11) . . . . ? C03D C03V C03W O01B 177.4(7) . . . . ? C03D C03V C03W C03I -1.1(12) . . . . ? C03E C02P C03M C02X 5.1(12) . . . . ? C03G O01C C02P C03E 122.2(7) . . . . ? C03G O01C C02P C03M -59.8(10) . . . . ? C03H C03B C04P C044 178.8(7) . . . . ? C03L N00Y N01A C045 176.9(6) . . . . ? C03L C01E C01L C042 -179.9(6) . . . . ? C03L C01E C028 N00T -178.7(6) . . . . ? C03M C02P C03E C046 -8.1(12) . . . . ? C03M C02X C03P C02Y 174.8(7) . . . . ? C03M C02X C03P C046 -8.0(13) . . . . ? C03N C04J C04S O025 -32.4(12) . . . . ? C03N C04J C04S N02H 141.7(8) . . . . ? C03N C04J C050 C23 0.5(14) . . . . ? C03O C034 C040 C02O -179.3(8) . . . . ? C03P C02X C03M C02P 3.1(12) . . . . ? C03R C011 C01Q C02E -2.9(9) . . . . ? C03R C039 C03C C02E -2.2(10) . . . . ? C03S N00I N1 C029 171.1(6) . . . . ? C03W O01B C04D C04Y -66.2(10) . . . . ? C03W O01B C04D C23 114.7(10) . . . . ? C03Y C04A C04Q C035 -11.4(12) . . . . ? C040 C02O C041 N00W -0.2(11) . . . . ? C040 C034 C03O N02R -20.6(12) . . . . ? C041 N00W C01D C034 -3.9(9) . . . . ? C041 C02O C040 C034 0.4(12) . . . . ? C043 C02L C045 O016 -175.4(7) . . . . ? C043 C02L C045 N01A 1.8(10) . . . . ? C045 C02L C043 C04B 173.8(7) . . . . ? C047 N01K C01R C01I -4.2(9) . . . . ? C047 C02A C02S C01I -1.1(12) . . . . ? C048 C33 C27 C35 179.3(8) . . . . ? C04A C03Y C04H N026 19.1(14) . . . . ? C04A C03Y C04H O04T -149.8(10) . . . . ? C04D O01B C03W C03I 6.2(12) . . . . ? C04D O01B C03W C03V -172.2(7) . . . . ? C04H N026 N02R C03O -176.7(8) . . . . ? C04H C03Y C04A C04Q -172.5(8) . . . . ? C04J C03N C04Y C04D 1.5(10) . . . . ? C04J C050 C23 C04D 1.3(16) . . . . ? C04P C03B C03H N00N 1.0(11) . . . . ? C04S N02H N02J C02Z 160.3(7) . . . . ? C04S C04J C050 C23 -179.5(9) . . . . ? C04Y C03N C04J C04S 178.0(7) . . . . ? C04Y C03N C04J C050 -2.0(12) . . . . ? C04Y C04D C23 C050 -1.9(16) . . . . ? C050 C04J C04S O025 147.6(9) . . . . ? C050 C04J C04S N02H -38.2(11) . . . . ? C23 C04D C04Y C03N 0.5(12) . . . . ? C29 C31 C33 C048 -174.3(6) . . . . ? C29 C31 C33 C27 -0.7(12) . . . . ? C31 C29 C22 O015 177.2(7) . . . . ? C31 C29 C22 C35 -11.5(12) . . . . ? C31 C33 C27 C35 5.5(14) . . . . ? C22 O015 C035 C02G -170.5(8) . . . . ? C22 O015 C035 C04Q 16.7(13) . . . . ? C22 C29 C31 C33 3.6(10) . . . . ? C22 C35 C27 C33 -12.8(14) . . . . ? C27 C35 C22 O015 -171.4(8) . . . . ? C27 C35 C22 C29 16.7(14) . . . . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined 1 0.513(17) 2 0.487(17) loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.694 -0.459 -0.844 3376.9 749.3 ? 2 0.349 0.731 0.467 19.3 13.1 ? 3 0.651 0.231 0.533 19.3 13.1 ?