data_GJC-IV-23-2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H66 Cl8 N12 O4 Pd2' _chemical_formula_weight 1347.51 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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, z+1/2' '-x, -y, -z' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' 'x-1/2, y, -z-1/2' _cell_length_a 20.6200(17) _cell_length_b 20.3363(16) _cell_length_c 25.951(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10882.1(15) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 91849 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 27.1 _exptl_crystal_description needle _exptl_crystal_colour black _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5488 _exptl_absorpt_coefficient_mu 1.109 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6654 _exptl_absorpt_correction_T_max 0.8972 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 341623 _diffrn_reflns_av_R_equivalents 0.0477 _diffrn_reflns_av_sigmaI/netI 0.0132 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.61 _diffrn_reflns_theta_max 27.18 _reflns_number_total 12050 _reflns_number_gt 10466 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX2 v2009.3.0 (Bruker-AXS, 2009)' _computing_cell_refinement 'SAINT 7.46A (Bruker-AXS, 2009)' _computing_data_reduction 'SAINT 7.46A (Bruker-AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+14.5101P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12050 _refine_ls_number_parameters 649 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0295 _refine_ls_R_factor_gt 0.0218 _refine_ls_wR_factor_ref 0.0543 _refine_ls_wR_factor_gt 0.0496 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Pd1 Pd 0.235676(6) 0.416948(6) 0.147176(5) 0.00950(3) Uani 1 1 d . . . Pd2 Pd 0.229917(6) 0.334819(6) 0.080966(5) 0.00910(3) Uani 1 1 d . . . O1 O 0.24821(6) 0.49006(6) 0.20783(5) 0.0146(3) Uani 1 1 d . . . O2 O 0.15747(6) 0.55141(6) 0.21192(5) 0.0178(3) Uani 1 1 d . . . O3 O 0.23482(6) 0.26193(6) 0.01921(5) 0.0133(2) Uani 1 1 d . . . O4 O 0.14528(6) 0.19847(6) 0.01952(5) 0.0166(3) Uani 1 1 d . . . N1 N 0.29159(7) 0.35273(7) 0.18790(6) 0.0145(3) Uani 1 1 d . . . N2 N 0.37937(8) 0.27955(8) 0.18285(6) 0.0176(3) Uani 1 1 d . . . N3 N 0.31189(7) 0.29699(7) 0.11214(6) 0.0135(3) Uani 1 1 d . . . N4 N 0.31648(7) 0.45013(7) 0.10997(6) 0.0135(3) Uani 1 1 d . . . N5 N 0.37170(7) 0.46901(8) 0.03228(6) 0.0162(3) Uani 1 1 d . . . N6 N 0.28450(7) 0.39581(7) 0.03627(6) 0.0134(3) Uani 1 1 d . . . N7 N 0.18230(7) 0.47468(7) 0.09995(6) 0.0113(3) Uani 1 1 d . . . N8 N 0.13180(8) 0.48820(7) 0.01978(6) 0.0157(3) Uani 1 1 d . . . N9 N 0.14859(7) 0.38232(7) 0.05536(6) 0.0114(3) Uani 1 1 d . . . N10 N 0.15594(7) 0.37243(7) 0.17915(6) 0.0119(3) Uani 1 1 d . . . N11 N 0.14177(8) 0.26718(7) 0.21644(6) 0.0158(3) Uani 1 1 d . . . N12 N 0.17930(7) 0.27889(7) 0.13153(6) 0.0115(3) Uani 1 1 d . . . C1 C 0.30341(9) 0.35940(9) 0.24301(7) 0.0173(4) Uani 1 1 d . . . H1A H 0.2835 0.3220 0.2617 0.021 Uiso 1 1 calc R . . H1B H 0.2835 0.4006 0.2558 0.021 Uiso 1 1 calc R . . C2 C 0.37600(9) 0.36058(10) 0.25284(8) 0.0206(4) Uani 1 1 d . . . H2A H 0.3961 0.3980 0.2344 0.025 Uiso 1 1 calc R . . H2B H 0.3847 0.3657 0.2901 0.025 Uiso 1 1 calc R . . C3 C 0.40396(10) 0.29643(10) 0.23363(8) 0.0227(4) Uani 1 1 d . . . H3A H 0.4518 0.3000 0.2322 0.027 Uiso 1 1 calc R . . H3B H 0.3929 0.2609 0.2582 0.027 Uiso 1 1 calc R . . C4 C 0.41092(10) 0.22220(10) 0.16027(8) 0.0236(4) Uani 1 1 d . . . H4A H 0.4041 0.1839 0.1832 0.028 Uiso 1 1 calc R . . H4B H 0.4582 0.2304 0.1583 0.028 Uiso 1 1 calc R . . C5 C 0.38605(10) 0.20569(10) 0.10709(8) 0.0236(4) Uani 1 1 d . . . H5A H 0.3503 0.1734 0.1098 0.028 Uiso 1 1 calc R . . H5B H 0.4213 0.1856 0.0865 0.028 Uiso 1 1 calc R . . C6 C 0.36173(9) 0.26733(9) 0.08019(7) 0.0165(4) Uani 1 1 d . . . H6A H 0.3979 0.2986 0.0751 0.020 Uiso 1 1 calc R . . H6B H 0.3436 0.2559 0.0460 0.020 Uiso 1 1 calc R . . C7 C 0.32713(8) 0.31037(9) 0.16099(7) 0.0135(3) Uani 1 1 d . . . C11 C 0.36673(9) 0.48675(9) 0.13711(7) 0.0158(4) Uani 1 1 d . . . H11A H 0.4048 0.4581 0.1432 0.019 Uiso 1 1 calc R . . H11B H 0.3501 0.5018 0.1709 0.019 Uiso 1 1 calc R . . C12 C 0.38638(9) 0.54566(9) 0.10461(8) 0.0182(4) Uani 1 1 d . . . H12A H 0.3484 0.5745 0.0987 0.022 Uiso 1 1 calc R . . H12B H 0.4201 0.5715 0.1227 0.022 Uiso 1 1 calc R . . C13 C 0.41235(9) 0.52097(9) 0.05372(8) 0.0186(4) Uani 1 1 d . . . H13A H 0.4146 0.5580 0.0290 0.022 Uiso 1 1 calc R . . H13B H 0.4569 0.5040 0.0587 0.022 Uiso 1 1 calc R . . C14 C 0.39252(10) 0.44773(10) -0.01885(8) 0.0210(4) Uani 1 1 d . . . H14A H 0.4394 0.4374 -0.0179 0.025 Uiso 1 1 calc R . . H14B H 0.3861 0.4842 -0.0436 0.025 Uiso 1 1 calc R . . C15 C 0.35579(10) 0.38786(10) -0.03765(8) 0.0203(4) Uani 1 1 d . . . H15A H 0.3759 0.3474 -0.0237 0.024 Uiso 1 1 calc R . . H15B H 0.3574 0.3857 -0.0757 0.024 Uiso 1 1 calc R . . C16 C 0.28597(9) 0.39295(9) -0.01966(7) 0.0162(4) Uani 1 1 d . . . H16A H 0.2657 0.4330 -0.0342 0.019 Uiso 1 1 calc R . . H16B H 0.2611 0.3543 -0.0318 0.019 Uiso 1 1 calc R . . C17 C 0.32420(8) 0.43777(8) 0.05994(7) 0.0129(3) Uani 1 1 d . . . C21 C 0.19700(9) 0.54525(8) 0.10101(7) 0.0147(4) Uani 1 1 d . . . H21A H 0.2360 0.5529 0.1224 0.018 Uiso 1 1 calc R . . H21B H 0.1604 0.5692 0.1170 0.018 Uiso 1 1 calc R . . C22 C 0.20865(9) 0.57159(9) 0.04718(7) 0.0177(4) Uani 1 1 d . . . H22A H 0.2168 0.6195 0.0485 0.021 Uiso 1 1 calc R . . H22B H 0.2470 0.5500 0.0317 0.021 Uiso 1 1 calc R . . C23 C 0.14923(10) 0.55756(9) 0.01526(7) 0.0193(4) Uani 1 1 d . . . H23A H 0.1127 0.5853 0.0273 0.023 Uiso 1 1 calc R . . H23B H 0.1579 0.5684 -0.0213 0.023 Uiso 1 1 calc R . . C24 C 0.08733(9) 0.46529(9) -0.02001(7) 0.0179(4) Uani 1 1 d . . . H24A H 0.1100 0.4641 -0.0536 0.021 Uiso 1 1 calc R . . H24B H 0.0505 0.4963 -0.0230 0.021 Uiso 1 1 calc R . . C25 C 0.06223(9) 0.39755(9) -0.00708(7) 0.0172(4) Uani 1 1 d . . . H25A H 0.0402 0.3781 -0.0374 0.021 Uiso 1 1 calc R . . H25B H 0.0307 0.4001 0.0217 0.021 Uiso 1 1 calc R . . C26 C 0.11990(9) 0.35580(9) 0.00831(7) 0.0141(3) Uani 1 1 d . . . H26A H 0.1058 0.3099 0.0142 0.017 Uiso 1 1 calc R . . H26B H 0.1525 0.3558 -0.0197 0.017 Uiso 1 1 calc R . . C27 C 0.15527(8) 0.44863(9) 0.05789(7) 0.0117(3) Uani 1 1 d . . . C31 C 0.13575(9) 0.39860(9) 0.22921(7) 0.0151(4) Uani 1 1 d . . . H31A H 0.1238 0.4455 0.2257 0.018 Uiso 1 1 calc R . . H31B H 0.1720 0.3953 0.2541 0.018 Uiso 1 1 calc R . . C32 C 0.07804(9) 0.35962(9) 0.24872(8) 0.0180(4) Uani 1 1 d . . . H32A H 0.0611 0.3794 0.2809 0.022 Uiso 1 1 calc R . . H32B H 0.0430 0.3595 0.2227 0.022 Uiso 1 1 calc R . . C33 C 0.10123(10) 0.29031(9) 0.25867(7) 0.0196(4) Uani 1 1 d . . . H33A H 0.1263 0.2891 0.2912 0.024 Uiso 1 1 calc R . . H33B H 0.0634 0.2608 0.2626 0.024 Uiso 1 1 calc R . . C34 C 0.15505(10) 0.19668(9) 0.21825(8) 0.0202(4) Uani 1 1 d . . . H34A H 0.1153 0.1719 0.2091 0.024 Uiso 1 1 calc R . . H34B H 0.1679 0.1840 0.2536 0.024 Uiso 1 1 calc R . . C35 C 0.20856(10) 0.17965(9) 0.18115(7) 0.0179(4) Uani 1 1 d . . . H35A H 0.2135 0.1313 0.1787 0.022 Uiso 1 1 calc R . . H35B H 0.2501 0.1986 0.1931 0.022 Uiso 1 1 calc R . . C36 C 0.19064(9) 0.20778(8) 0.12927(7) 0.0151(4) Uani 1 1 d . . . H36A H 0.2260 0.1987 0.1045 0.018 Uiso 1 1 calc R . . H36B H 0.1509 0.1857 0.1165 0.018 Uiso 1 1 calc R . . C37 C 0.15969(8) 0.30573(9) 0.17575(7) 0.0120(3) Uani 1 1 d . . . C41 C 0.21196(9) 0.53511(9) 0.22681(7) 0.0150(4) Uani 1 1 d . . . C42 C 0.24131(10) 0.57047(9) 0.27274(7) 0.0182(4) Uani 1 1 d . . . C43 C 0.29960(11) 0.55045(10) 0.29440(8) 0.0243(4) Uani 1 1 d . . . H43A H 0.3222 0.5140 0.2803 0.029 Uiso 1 1 calc R . . C44 C 0.32511(13) 0.58368(12) 0.33689(9) 0.0355(6) Uani 1 1 d . . . H44A H 0.3648 0.5695 0.3519 0.043 Uiso 1 1 calc R . . C45 C 0.29273(14) 0.63692(13) 0.35699(9) 0.0408(7) Uani 1 1 d . . . H45A H 0.3100 0.6594 0.3860 0.049 Uiso 1 1 calc R . . C46 C 0.23523(14) 0.65785(12) 0.33530(10) 0.0404(7) Uani 1 1 d . . . H46A H 0.2133 0.6949 0.3491 0.049 Uiso 1 1 calc R . . C47 C 0.20953(11) 0.62475(11) 0.29332(9) 0.0287(5) Uani 1 1 d . . . H47A H 0.1699 0.6392 0.2785 0.034 Uiso 1 1 calc R . . C51 C 0.19899(9) 0.21531(9) 0.00263(7) 0.0135(3) Uani 1 1 d . . . C52 C 0.22761(9) 0.17767(9) -0.04243(7) 0.0135(3) Uani 1 1 d . . . C53 C 0.28456(9) 0.19851(9) -0.06616(7) 0.0172(4) Uani 1 1 d . . . H53A H 0.3054 0.2375 -0.0546 0.021 Uiso 1 1 calc R . . C54 C 0.31108(10) 0.16270(10) -0.10663(7) 0.0206(4) Uani 1 1 d . . . H54A H 0.3497 0.1775 -0.1229 0.025 Uiso 1 1 calc R . . C55 C 0.28137(10) 0.10548(10) -0.12335(8) 0.0220(4) Uani 1 1 d . . . H55A H 0.2998 0.0809 -0.1508 0.026 Uiso 1 1 calc R . . C56 C 0.22456(10) 0.08417(10) -0.09987(8) 0.0230(4) Uani 1 1 d . . . H56A H 0.2040 0.0449 -0.1113 0.028 Uiso 1 1 calc R . . C57 C 0.19783(9) 0.12030(9) -0.05973(7) 0.0187(4) Uani 1 1 d . . . H57A H 0.1588 0.1057 -0.0439 0.022 Uiso 1 1 calc R . . C1S C 0.54062(10) 0.30131(12) 0.06504(9) 0.0283(5) Uani 1 1 d . . . H1SA H 0.5009 0.2814 0.0503 0.034 Uiso 1 1 calc R . . H1SB H 0.5699 0.3128 0.0362 0.034 Uiso 1 1 calc R . . Cl1S Cl 0.57923(3) 0.24371(3) 0.10549(2) 0.03793(13) Uani 1 1 d . . . Cl2S Cl 0.51982(3) 0.37354(3) 0.09923(3) 0.04560(16) Uani 1 1 d . . . C2S C -0.04226(11) 0.07155(11) 0.21014(9) 0.0311(5) Uani 1 1 d . . . H2SA H -0.0752 0.0697 0.2379 0.037 Uiso 1 1 calc R . . H2SB H -0.0418 0.1168 0.1961 0.037 Uiso 1 1 calc R . . Cl3S Cl 0.03474(3) 0.05289(4) 0.23614(2) 0.04270(15) Uani 1 1 d . . . Cl4S Cl -0.06362(3) 0.01619(4) 0.16092(3) 0.04539(15) Uani 1 1 d . . . C3S C 0.02739(10) 0.26522(10) 0.09155(8) 0.0233(4) Uani 1 1 d . . . H3SA H 0.0605 0.2345 0.0780 0.028 Uiso 1 1 calc R . . H3SB H 0.0481 0.3087 0.0964 0.028 Uiso 1 1 calc R . . Cl5S Cl -0.00191(3) 0.23604(3) 0.15148(2) 0.03798(14) Uani 1 1 d . . . Cl6S Cl -0.03717(2) 0.27211(3) 0.04677(2) 0.02835(11) Uani 1 1 d . . . C4S C -0.02956(10) 0.52219(10) -0.14953(8) 0.0229(4) Uani 1 1 d . . . H4SA H -0.0723 0.5393 -0.1385 0.027 Uiso 1 1 calc R . . H4SB H -0.0288 0.5211 -0.1877 0.027 Uiso 1 1 calc R . . Cl7S Cl -0.01889(3) 0.44193(3) -0.12526(2) 0.03399(13) Uani 1 1 d . . . Cl8S Cl 0.03250(3) 0.57511(3) -0.12697(2) 0.02865(11) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Pd1 0.01006(6) 0.00928(6) 0.00916(6) -0.00075(5) 0.00026(5) -0.00032(5) Pd2 0.00919(6) 0.00893(6) 0.00919(6) -0.00064(5) -0.00013(5) 0.00014(5) O1 0.0166(6) 0.0145(6) 0.0127(6) -0.0036(5) -0.0002(5) -0.0015(5) O2 0.0186(7) 0.0174(7) 0.0176(7) -0.0011(5) 0.0015(5) 0.0005(5) O3 0.0137(6) 0.0134(6) 0.0129(6) -0.0034(5) 0.0000(5) 0.0005(5) O4 0.0152(6) 0.0176(6) 0.0169(7) -0.0008(5) 0.0008(5) -0.0012(5) N1 0.0166(7) 0.0151(7) 0.0118(7) -0.0016(6) -0.0028(6) 0.0028(6) N2 0.0173(8) 0.0160(8) 0.0194(8) -0.0024(6) -0.0071(6) 0.0041(6) N3 0.0111(7) 0.0158(7) 0.0136(7) -0.0017(6) -0.0012(6) 0.0030(6) N4 0.0127(7) 0.0153(7) 0.0126(7) -0.0025(6) 0.0017(6) -0.0036(6) N5 0.0157(7) 0.0166(8) 0.0165(8) -0.0022(6) 0.0040(6) -0.0054(6) N6 0.0137(7) 0.0146(7) 0.0119(7) -0.0011(6) 0.0025(6) -0.0030(6) N7 0.0134(7) 0.0094(7) 0.0111(7) 0.0004(5) 0.0004(6) 0.0008(5) N8 0.0216(8) 0.0114(7) 0.0139(7) 0.0024(6) -0.0033(6) 0.0005(6) N9 0.0117(7) 0.0098(7) 0.0127(7) -0.0006(6) -0.0015(6) 0.0015(5) N10 0.0120(7) 0.0112(7) 0.0124(7) -0.0001(6) 0.0022(6) -0.0014(5) N11 0.0201(8) 0.0124(7) 0.0147(8) 0.0028(6) 0.0047(6) 0.0021(6) N12 0.0121(7) 0.0098(7) 0.0127(7) 0.0013(6) -0.0001(6) -0.0004(5) C1 0.0198(9) 0.0197(9) 0.0123(9) 0.0007(7) -0.0017(7) 0.0012(7) C2 0.0214(10) 0.0246(10) 0.0158(9) -0.0026(8) -0.0064(8) -0.0020(8) C3 0.0179(9) 0.0294(11) 0.0207(10) -0.0011(8) -0.0079(8) 0.0047(8) C4 0.0235(10) 0.0223(10) 0.0251(11) -0.0003(8) -0.0034(8) 0.0123(8) C5 0.0239(10) 0.0169(9) 0.0301(11) -0.0045(8) -0.0059(9) 0.0080(8) C6 0.0138(8) 0.0183(9) 0.0173(9) -0.0035(7) -0.0001(7) 0.0044(7) C7 0.0108(8) 0.0125(8) 0.0173(9) 0.0021(7) -0.0017(7) -0.0023(6) C11 0.0132(8) 0.0174(9) 0.0169(9) -0.0022(7) -0.0003(7) -0.0034(7) C12 0.0173(9) 0.0147(9) 0.0226(10) -0.0022(7) -0.0003(8) -0.0043(7) C13 0.0177(9) 0.0167(9) 0.0213(10) 0.0017(7) 0.0013(8) -0.0069(7) C14 0.0201(9) 0.0245(10) 0.0184(10) -0.0018(8) 0.0080(8) -0.0049(8) C15 0.0223(10) 0.0218(10) 0.0167(9) -0.0036(8) 0.0064(8) -0.0022(8) C16 0.0185(9) 0.0187(9) 0.0115(9) 0.0004(7) 0.0011(7) -0.0015(7) C17 0.0113(8) 0.0107(8) 0.0167(9) 0.0007(7) 0.0008(7) 0.0013(6) C21 0.0202(9) 0.0104(8) 0.0135(9) 0.0004(7) 0.0020(7) -0.0005(7) C22 0.0234(9) 0.0130(9) 0.0166(9) 0.0013(7) 0.0036(7) -0.0016(7) C23 0.0291(10) 0.0123(9) 0.0164(9) 0.0054(7) -0.0007(8) 0.0003(8) C24 0.0191(9) 0.0191(9) 0.0155(9) 0.0033(7) -0.0050(7) 0.0022(7) C25 0.0154(9) 0.0187(9) 0.0175(9) 0.0009(7) -0.0042(7) 0.0012(7) C26 0.0134(8) 0.0158(8) 0.0132(9) -0.0009(7) -0.0020(7) 0.0011(7) C27 0.0104(8) 0.0135(8) 0.0112(8) 0.0014(6) 0.0031(6) 0.0011(6) C31 0.0169(9) 0.0149(8) 0.0134(9) -0.0015(7) 0.0029(7) -0.0011(7) C32 0.0193(9) 0.0167(9) 0.0178(9) 0.0000(7) 0.0065(7) -0.0005(7) C33 0.0233(10) 0.0192(9) 0.0164(9) 0.0027(7) 0.0082(8) 0.0003(8) C34 0.0281(10) 0.0137(9) 0.0190(10) 0.0056(7) 0.0035(8) 0.0028(8) C35 0.0235(9) 0.0129(9) 0.0174(9) 0.0028(7) -0.0006(8) 0.0044(7) C36 0.0190(9) 0.0099(8) 0.0162(9) 0.0004(7) -0.0003(7) 0.0010(7) C37 0.0089(8) 0.0138(8) 0.0133(8) 0.0018(7) -0.0013(6) -0.0001(6) C41 0.0193(9) 0.0125(8) 0.0134(9) -0.0005(7) 0.0038(7) -0.0039(7) C42 0.0270(10) 0.0161(9) 0.0115(9) -0.0016(7) 0.0052(7) -0.0090(8) C43 0.0340(11) 0.0226(10) 0.0164(10) 0.0023(8) -0.0033(8) -0.0109(9) C44 0.0480(14) 0.0408(14) 0.0179(11) 0.0059(10) -0.0101(10) -0.0225(12) C45 0.0588(17) 0.0474(15) 0.0161(11) -0.0100(10) 0.0057(11) -0.0348(13) C46 0.0539(16) 0.0347(13) 0.0328(13) -0.0230(11) 0.0222(12) -0.0219(12) C47 0.0318(11) 0.0258(11) 0.0286(11) -0.0112(9) 0.0122(9) -0.0103(9) C51 0.0156(8) 0.0128(8) 0.0120(8) 0.0006(7) -0.0031(7) 0.0020(7) C52 0.0163(8) 0.0131(8) 0.0112(8) -0.0007(6) -0.0034(7) 0.0028(7) C53 0.0200(9) 0.0150(9) 0.0166(9) -0.0014(7) -0.0006(7) 0.0009(7) C54 0.0248(10) 0.0210(10) 0.0159(9) 0.0003(8) 0.0040(8) 0.0011(8) C55 0.0313(11) 0.0208(10) 0.0140(9) -0.0048(7) 0.0013(8) 0.0056(8) C56 0.0289(11) 0.0180(9) 0.0220(10) -0.0070(8) -0.0031(8) -0.0010(8) C57 0.0196(9) 0.0175(9) 0.0191(9) -0.0029(7) -0.0007(8) -0.0012(7) C1S 0.0206(10) 0.0384(13) 0.0260(11) -0.0108(9) 0.0032(8) 0.0016(9) Cl1S 0.0396(3) 0.0458(3) 0.0284(3) -0.0033(3) 0.0022(2) 0.0068(3) Cl2S 0.0379(3) 0.0416(3) 0.0573(4) -0.0189(3) 0.0095(3) 0.0065(3) C2S 0.0318(12) 0.0227(11) 0.0389(13) 0.0038(9) 0.0129(10) 0.0010(9) Cl3S 0.0319(3) 0.0636(4) 0.0327(3) 0.0024(3) 0.0079(2) -0.0077(3) Cl4S 0.0425(3) 0.0536(4) 0.0400(4) -0.0060(3) -0.0015(3) 0.0003(3) C3S 0.0202(10) 0.0251(10) 0.0245(11) 0.0011(8) 0.0017(8) -0.0002(8) Cl5S 0.0430(3) 0.0419(3) 0.0290(3) 0.0101(2) 0.0035(2) -0.0104(3) Cl6S 0.0212(2) 0.0357(3) 0.0282(3) -0.0035(2) -0.0018(2) -0.0042(2) C4S 0.0196(10) 0.0267(11) 0.0223(10) 0.0059(8) -0.0004(8) 0.0023(8) Cl7S 0.0344(3) 0.0291(3) 0.0385(3) 0.0141(2) -0.0136(2) -0.0105(2) Cl8S 0.0310(3) 0.0252(3) 0.0297(3) 0.0040(2) 0.0008(2) -0.0047(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Pd1 N7 2.0228(14) . ? Pd1 N1 2.0376(15) . ? Pd1 N4 2.0405(15) . ? Pd1 N10 2.0522(14) . ? Pd1 O1 2.1805(12) . ? Pd1 Pd2 2.3991(2) . ? Pd2 N3 2.0257(15) . ? Pd2 N12 2.0261(14) . ? Pd2 N6 2.0373(15) . ? Pd2 N9 2.0462(14) . ? Pd2 O3 2.1854(12) . ? O1 C41 1.281(2) . ? O2 C41 1.234(2) . ? O3 C51 1.277(2) . ? O4 C51 1.239(2) . ? N1 C7 1.329(2) . ? N1 C1 1.457(2) . ? N2 C7 1.369(2) . ? N2 C3 1.453(2) . ? N2 C4 1.458(2) . ? N3 C7 1.334(2) . ? N3 C6 1.452(2) . ? N4 C17 1.332(2) . ? N4 C11 1.458(2) . ? N5 C17 1.371(2) . ? N5 C13 1.459(2) . ? N5 C14 1.460(2) . ? N6 C17 1.333(2) . ? N6 C16 1.453(2) . ? N7 C27 1.335(2) . ? N7 C21 1.467(2) . ? N8 C27 1.364(2) . ? N8 C24 1.457(2) . ? N8 C23 1.460(2) . ? N9 C27 1.357(2) . ? N9 C26 1.460(2) . ? N10 C37 1.362(2) . ? N10 C31 1.464(2) . ? N11 C37 1.366(2) . ? N11 C33 1.457(2) . ? N11 C34 1.460(2) . ? N12 C37 1.333(2) . ? N12 C36 1.466(2) . ? C1 C2 1.519(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 C3 1.511(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.510(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.520(3) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C11 C12 1.520(3) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.511(3) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.515(3) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.517(3) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C21 C22 1.515(2) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.506(3) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.509(3) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.515(2) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C31 C32 1.517(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.511(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.505(3) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.509(3) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C41 C42 1.518(3) . ? C42 C43 1.388(3) . ? C42 C47 1.390(3) . ? C43 C44 1.396(3) . ? C43 H43A 0.9500 . ? C44 C45 1.375(4) . ? C44 H44A 0.9500 . ? C45 C46 1.380(4) . ? C45 H45A 0.9500 . ? C46 C47 1.386(3) . ? C46 H46A 0.9500 . ? C47 H47A 0.9500 . ? C51 C52 1.517(2) . ? C52 C53 1.392(3) . ? C52 C57 1.393(3) . ? C53 C54 1.390(3) . ? C53 H53A 0.9500 . ? C54 C55 1.385(3) . ? C54 H54A 0.9500 . ? C55 C56 1.390(3) . ? C55 H55A 0.9500 . ? C56 C57 1.389(3) . ? C56 H56A 0.9500 . ? C57 H57A 0.9500 . ? C1S Cl1S 1.763(2) . ? C1S Cl2S 1.769(2) . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C2S Cl4S 1.759(3) . ? C2S Cl3S 1.766(2) . ? C2S H2SA 0.9900 . ? C2S H2SB 0.9900 . ? C3S Cl5S 1.771(2) . ? C3S Cl6S 1.773(2) . ? C3S H3SA 0.9900 . ? C3S H3SB 0.9900 . ? C4S Cl7S 1.763(2) . ? C4S Cl8S 1.772(2) . ? C4S H4SA 0.9900 . ? C4S H4SB 0.9900 . ? 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 N7 Pd1 N1 173.79(6) . . ? N7 Pd1 N4 88.03(6) . . ? N1 Pd1 N4 89.74(6) . . ? N7 Pd1 N10 93.73(6) . . ? N1 Pd1 N10 87.76(6) . . ? N4 Pd1 N10 172.49(6) . . ? N7 Pd1 O1 96.09(5) . . ? N1 Pd1 O1 89.74(5) . . ? N4 Pd1 O1 91.11(5) . . ? N10 Pd1 O1 95.96(5) . . ? N7 Pd1 Pd2 86.75(4) . . ? N1 Pd1 Pd2 87.32(4) . . ? N4 Pd1 Pd2 86.09(4) . . ? N10 Pd1 Pd2 86.72(4) . . ? O1 Pd1 Pd2 175.94(3) . . ? N3 Pd2 N12 87.60(6) . . ? N3 Pd2 N6 89.86(6) . . ? N12 Pd2 N6 174.34(6) . . ? N3 Pd2 N9 173.14(6) . . ? N12 Pd2 N9 93.04(6) . . ? N6 Pd2 N9 88.88(6) . . ? N3 Pd2 O3 89.81(5) . . ? N12 Pd2 O3 96.78(5) . . ? N6 Pd2 O3 88.27(5) . . ? N9 Pd2 O3 96.89(5) . . ? N3 Pd2 Pd1 86.39(4) . . ? N12 Pd2 Pd1 87.28(4) . . ? N6 Pd2 Pd1 87.51(4) . . ? N9 Pd2 Pd1 86.82(4) . . ? O3 Pd2 Pd1 174.33(3) . . ? C41 O1 Pd1 134.11(12) . . ? C51 O3 Pd2 136.39(11) . . ? C7 N1 C1 118.94(15) . . ? C7 N1 Pd1 117.05(12) . . ? C1 N1 Pd1 122.96(12) . . ? C7 N2 C3 122.83(16) . . ? C7 N2 C4 123.40(16) . . ? C3 N2 C4 113.43(15) . . ? C7 N3 C6 117.43(15) . . ? C7 N3 Pd2 119.90(12) . . ? C6 N3 Pd2 121.36(12) . . ? C17 N4 C11 118.85(15) . . ? C17 N4 Pd1 119.76(12) . . ? C11 N4 Pd1 121.38(11) . . ? C17 N5 C13 123.14(15) . . ? C17 N5 C14 123.27(15) . . ? C13 N5 C14 113.10(15) . . ? C17 N6 C16 118.25(15) . . ? C17 N6 Pd2 117.82(12) . . ? C16 N6 Pd2 123.78(12) . . ? C27 N7 C21 119.32(15) . . ? C27 N7 Pd1 119.48(12) . . ? C21 N7 Pd1 116.36(11) . . ? C27 N8 C24 123.26(15) . . ? C27 N8 C23 122.74(15) . . ? C24 N8 C23 114.00(15) . . ? C27 N9 C26 116.65(14) . . ? C27 N9 Pd2 111.73(11) . . ? C26 N9 Pd2 115.41(11) . . ? C37 N10 C31 115.84(14) . . ? C37 N10 Pd1 111.58(11) . . ? C31 N10 Pd1 115.23(11) . . ? C37 N11 C33 123.48(15) . . ? C37 N11 C34 122.52(15) . . ? C33 N11 C34 113.61(15) . . ? C37 N12 C36 119.12(15) . . ? C37 N12 Pd2 118.92(12) . . ? C36 N12 Pd2 116.46(11) . . ? N1 C1 C2 109.34(15) . . ? N1 C1 H1A 109.8 . . ? C2 C1 H1A 109.8 . . ? N1 C1 H1B 109.8 . . ? C2 C1 H1B 109.8 . . ? H1A C1 H1B 108.3 . . ? C3 C2 C1 107.89(16) . . ? C3 C2 H2A 110.1 . . ? C1 C2 H2A 110.1 . . ? C3 C2 H2B 110.1 . . ? C1 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? N2 C3 C2 111.71(16) . . ? N2 C3 H3A 109.3 . . ? C2 C3 H3A 109.3 . . ? N2 C3 H3B 109.3 . . ? C2 C3 H3B 109.3 . . ? H3A C3 H3B 107.9 . . ? N2 C4 C5 113.17(16) . . ? N2 C4 H4A 108.9 . . ? C5 C4 H4A 108.9 . . ? N2 C4 H4B 108.9 . . ? C5 C4 H4B 108.9 . . ? H4A C4 H4B 107.8 . . ? C4 C5 C6 110.39(16) . . ? C4 C5 H5A 109.6 . . ? C6 C5 H5A 109.6 . . ? C4 C5 H5B 109.6 . . ? C6 C5 H5B 109.6 . . ? H5A C5 H5B 108.1 . . ? N3 C6 C5 108.30(16) . . ? N3 C6 H6A 110.0 . . ? C5 C6 H6A 110.0 . . ? N3 C6 H6B 110.0 . . ? C5 C6 H6B 110.0 . . ? H6A C6 H6B 108.4 . . ? N1 C7 N3 120.10(16) . . ? N1 C7 N2 120.84(17) . . ? N3 C7 N2 119.05(16) . . ? N4 C11 C12 108.91(15) . . ? N4 C11 H11A 109.9 . . ? C12 C11 H11A 109.9 . . ? N4 C11 H11B 109.9 . . ? C12 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? C13 C12 C11 108.51(15) . . ? C13 C12 H12A 110.0 . . ? C11 C12 H12A 110.0 . . ? C13 C12 H12B 110.0 . . ? C11 C12 H12B 110.0 . . ? H12A C12 H12B 108.4 . . ? N5 C13 C12 111.73(15) . . ? N5 C13 H13A 109.3 . . ? C12 C13 H13A 109.3 . . ? N5 C13 H13B 109.3 . . ? C12 C13 H13B 109.3 . . ? H13A C13 H13B 107.9 . . ? N5 C14 C15 112.58(15) . . ? N5 C14 H14A 109.1 . . ? C15 C14 H14A 109.1 . . ? N5 C14 H14B 109.1 . . ? C15 C14 H14B 109.1 . . ? H14A C14 H14B 107.8 . . ? C14 C15 C16 108.69(16) . . ? C14 C15 H15A 110.0 . . ? C16 C15 H15A 110.0 . . ? C14 C15 H15B 110.0 . . ? C16 C15 H15B 110.0 . . ? H15A C15 H15B 108.3 . . ? N6 C16 C15 109.26(15) . . ? N6 C16 H16A 109.8 . . ? C15 C16 H16A 109.8 . . ? N6 C16 H16B 109.8 . . ? C15 C16 H16B 109.8 . . ? H16A C16 H16B 108.3 . . ? N4 C17 N6 119.79(16) . . ? N4 C17 N5 120.56(16) . . ? N6 C17 N5 119.63(16) . . ? N7 C21 C22 111.19(15) . . ? N7 C21 H21A 109.4 . . ? C22 C21 H21A 109.4 . . ? N7 C21 H21B 109.4 . . ? C22 C21 H21B 109.4 . . ? H21A C21 H21B 108.0 . . ? C23 C22 C21 108.12(15) . . ? C23 C22 H22A 110.1 . . ? C21 C22 H22A 110.1 . . ? C23 C22 H22B 110.1 . . ? C21 C22 H22B 110.1 . . ? H22A C22 H22B 108.4 . . ? N8 C23 C22 109.82(15) . . ? N8 C23 H23A 109.7 . . ? C22 C23 H23A 109.7 . . ? N8 C23 H23B 109.7 . . ? C22 C23 H23B 109.7 . . ? H23A C23 H23B 108.2 . . ? N8 C24 C25 110.48(15) . . ? N8 C24 H24A 109.6 . . ? C25 C24 H24A 109.6 . . ? N8 C24 H24B 109.6 . . ? C25 C24 H24B 109.6 . . ? H24A C24 H24B 108.1 . . ? C24 C25 C26 107.53(15) . . ? C24 C25 H25A 110.2 . . ? C26 C25 H25A 110.2 . . ? C24 C25 H25B 110.2 . . ? C26 C25 H25B 110.2 . . ? H25A C25 H25B 108.5 . . ? N9 C26 C25 109.35(15) . . ? N9 C26 H26A 109.8 . . ? C25 C26 H26A 109.8 . . ? N9 C26 H26B 109.8 . . ? C25 C26 H26B 109.8 . . ? H26A C26 H26B 108.3 . . ? N7 C27 N9 118.43(15) . . ? N7 C27 N8 120.45(16) . . ? N9 C27 N8 121.02(16) . . ? N10 C31 C32 109.23(15) . . ? N10 C31 H31A 109.8 . . ? C32 C31 H31A 109.8 . . ? N10 C31 H31B 109.8 . . ? C32 C31 H31B 109.8 . . ? H31A C31 H31B 108.3 . . ? C33 C32 C31 107.25(15) . . ? C33 C32 H32A 110.3 . . ? C31 C32 H32A 110.3 . . ? C33 C32 H32B 110.3 . . ? C31 C32 H32B 110.3 . . ? H32A C32 H32B 108.5 . . ? N11 C33 C32 110.75(15) . . ? N11 C33 H33A 109.5 . . ? C32 C33 H33A 109.5 . . ? N11 C33 H33B 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 108.1 . . ? N11 C34 C35 110.05(15) . . ? N11 C34 H34A 109.6 . . ? C35 C34 H34A 109.6 . . ? N11 C34 H34B 109.6 . . ? C35 C34 H34B 109.6 . . ? H34A C34 H34B 108.2 . . ? C34 C35 C36 107.71(16) . . ? C34 C35 H35A 110.2 . . ? C36 C35 H35A 110.2 . . ? C34 C35 H35B 110.2 . . ? C36 C35 H35B 110.2 . . ? H35A C35 H35B 108.5 . . ? N12 C36 C35 112.17(15) . . ? N12 C36 H36A 109.2 . . ? C35 C36 H36A 109.2 . . ? N12 C36 H36B 109.2 . . ? C35 C36 H36B 109.2 . . ? H36A C36 H36B 107.9 . . ? N12 C37 N10 118.75(15) . . ? N12 C37 N11 120.81(16) . . ? N10 C37 N11 120.41(16) . . ? O2 C41 O1 127.10(17) . . ? O2 C41 C42 118.82(17) . . ? O1 C41 C42 114.09(16) . . ? C43 C42 C47 119.05(19) . . ? C43 C42 C41 121.63(18) . . ? C47 C42 C41 119.32(19) . . ? C42 C43 C44 120.3(2) . . ? C42 C43 H43A 119.9 . . ? C44 C43 H43A 119.9 . . ? C45 C44 C43 119.9(2) . . ? C45 C44 H44A 120.1 . . ? C43 C44 H44A 120.1 . . ? C44 C45 C46 120.4(2) . . ? C44 C45 H45A 119.8 . . ? C46 C45 H45A 119.8 . . ? C45 C46 C47 120.0(2) . . ? C45 C46 H46A 120.0 . . ? C47 C46 H46A 120.0 . . ? C46 C47 C42 120.5(2) . . ? C46 C47 H47A 119.8 . . ? C42 C47 H47A 119.8 . . ? O4 C51 O3 127.09(17) . . ? O4 C51 C52 118.74(16) . . ? O3 C51 C52 114.16(15) . . ? C53 C52 C57 118.97(17) . . ? C53 C52 C51 121.03(16) . . ? C57 C52 C51 119.97(17) . . ? C54 C53 C52 120.43(18) . . ? C54 C53 H53A 119.8 . . ? C52 C53 H53A 119.8 . . ? C55 C54 C53 120.20(19) . . ? C55 C54 H54A 119.9 . . ? C53 C54 H54A 119.9 . . ? C54 C55 C56 119.84(18) . . ? C54 C55 H55A 120.1 . . ? C56 C55 H55A 120.1 . . ? C57 C56 C55 119.89(18) . . ? C57 C56 H56A 120.1 . . ? C55 C56 H56A 120.1 . . ? C56 C57 C52 120.66(18) . . ? C56 C57 H57A 119.7 . . ? C52 C57 H57A 119.7 . . ? Cl1S C1S Cl2S 111.27(12) . . ? Cl1S C1S H1SA 109.4 . . ? Cl2S C1S H1SA 109.4 . . ? Cl1S C1S H1SB 109.4 . . ? Cl2S C1S H1SB 109.4 . . ? H1SA C1S H1SB 108.0 . . ? Cl4S C2S Cl3S 111.41(12) . . ? Cl4S C2S H2SA 109.3 . . ? Cl3S C2S H2SA 109.3 . . ? Cl4S C2S H2SB 109.3 . . ? Cl3S C2S H2SB 109.3 . . ? H2SA C2S H2SB 108.0 . . ? Cl5S C3S Cl6S 110.25(11) . . ? Cl5S C3S H3SA 109.6 . . ? Cl6S C3S H3SA 109.6 . . ? Cl5S C3S H3SB 109.6 . . ? Cl6S C3S H3SB 109.6 . . ? H3SA C3S H3SB 108.1 . . ? Cl7S C4S Cl8S 110.74(11) . . ? Cl7S C4S H4SA 109.5 . . ? Cl8S C4S H4SA 109.5 . . ? Cl7S C4S H4SB 109.5 . . ? Cl8S C4S H4SB 109.5 . . ? H4SA C4S H4SB 108.1 . . ? 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 N7 Pd1 Pd2 N3 156.36(6) . . . . ? N1 Pd1 Pd2 N3 -21.80(6) . . . . ? N4 Pd1 Pd2 N3 68.12(6) . . . . ? N10 Pd1 Pd2 N3 -109.70(6) . . . . ? N7 Pd1 Pd2 N12 -115.87(6) . . . . ? N1 Pd1 Pd2 N12 65.96(6) . . . . ? N4 Pd1 Pd2 N12 155.88(6) . . . . ? N10 Pd1 Pd2 N12 -21.94(6) . . . . ? N7 Pd1 Pd2 N6 66.35(6) . . . . ? N1 Pd1 Pd2 N6 -111.82(6) . . . . ? N4 Pd1 Pd2 N6 -21.90(6) . . . . ? N10 Pd1 Pd2 N6 160.28(6) . . . . ? N7 Pd1 Pd2 N9 -22.67(6) . . . . ? N1 Pd1 Pd2 N9 159.17(6) . . . . ? N4 Pd1 Pd2 N9 -110.92(6) . . . . ? N10 Pd1 Pd2 N9 71.26(6) . . . . ? N7 Pd1 O1 C41 36.54(16) . . . . ? N1 Pd1 O1 C41 -145.59(16) . . . . ? N4 Pd1 O1 C41 124.68(16) . . . . ? N10 Pd1 O1 C41 -57.87(16) . . . . ? N3 Pd2 O3 C51 119.33(17) . . . . ? N12 Pd2 O3 C51 31.78(17) . . . . ? N6 Pd2 O3 C51 -150.80(17) . . . . ? N9 Pd2 O3 C51 -62.14(17) . . . . ? N4 Pd1 N1 C7 -57.20(14) . . . . ? N10 Pd1 N1 C7 115.71(14) . . . . ? O1 Pd1 N1 C7 -148.31(13) . . . . ? Pd2 Pd1 N1 C7 28.89(13) . . . . ? N4 Pd1 N1 C1 110.92(14) . . . . ? N10 Pd1 N1 C1 -76.16(14) . . . . ? O1 Pd1 N1 C1 19.82(14) . . . . ? Pd2 Pd1 N1 C1 -162.98(14) . . . . ? N12 Pd2 N3 C7 -65.53(14) . . . . ? N6 Pd2 N3 C7 109.41(14) . . . . ? O3 Pd2 N3 C7 -162.33(14) . . . . ? Pd1 Pd2 N3 C7 21.89(13) . . . . ? N12 Pd2 N3 C6 127.82(14) . . . . ? N6 Pd2 N3 C6 -57.24(14) . . . . ? O3 Pd2 N3 C6 31.02(14) . . . . ? Pd1 Pd2 N3 C6 -144.76(13) . . . . ? N7 Pd1 N4 C17 -62.63(14) . . . . ? N1 Pd1 N4 C17 111.57(14) . . . . ? O1 Pd1 N4 C17 -158.69(14) . . . . ? Pd2 Pd1 N4 C17 24.24(13) . . . . ? N7 Pd1 N4 C11 118.03(14) . . . . ? N1 Pd1 N4 C11 -67.76(14) . . . . ? O1 Pd1 N4 C11 21.97(14) . . . . ? Pd2 Pd1 N4 C11 -155.10(13) . . . . ? N3 Pd2 N6 C17 -59.24(13) . . . . ? N9 Pd2 N6 C17 114.02(13) . . . . ? O3 Pd2 N6 C17 -149.05(13) . . . . ? Pd1 Pd2 N6 C17 27.16(13) . . . . ? N3 Pd2 N6 C16 116.26(14) . . . . ? N9 Pd2 N6 C16 -70.48(14) . . . . ? O3 Pd2 N6 C16 26.45(14) . . . . ? Pd1 Pd2 N6 C16 -157.34(14) . . . . ? N4 Pd1 N7 C27 96.73(13) . . . . ? N10 Pd1 N7 C27 -75.95(13) . . . . ? O1 Pd1 N7 C27 -172.36(13) . . . . ? Pd2 Pd1 N7 C27 10.55(12) . . . . ? N4 Pd1 N7 C21 -58.49(12) . . . . ? N10 Pd1 N7 C21 128.83(12) . . . . ? O1 Pd1 N7 C21 32.42(12) . . . . ? Pd2 Pd1 N7 C21 -144.67(12) . . . . ? N12 Pd2 N9 C27 127.08(12) . . . . ? N6 Pd2 N9 C27 -47.59(12) . . . . ? O3 Pd2 N9 C27 -135.71(12) . . . . ? Pd1 Pd2 N9 C27 39.98(11) . . . . ? N12 Pd2 N9 C26 -96.54(12) . . . . ? N6 Pd2 N9 C26 88.78(12) . . . . ? O3 Pd2 N9 C26 0.67(12) . . . . ? Pd1 Pd2 N9 C26 176.36(12) . . . . ? N7 Pd1 N10 C37 126.04(12) . . . . ? N1 Pd1 N10 C37 -47.93(12) . . . . ? O1 Pd1 N10 C37 -137.43(12) . . . . ? Pd2 Pd1 N10 C37 39.52(11) . . . . ? N7 Pd1 N10 C31 -99.18(12) . . . . ? N1 Pd1 N10 C31 86.86(12) . . . . ? O1 Pd1 N10 C31 -2.65(12) . . . . ? Pd2 Pd1 N10 C31 174.30(12) . . . . ? N3 Pd2 N12 C37 95.58(13) . . . . ? N9 Pd2 N12 C37 -77.58(13) . . . . ? O3 Pd2 N12 C37 -174.90(13) . . . . ? Pd1 Pd2 N12 C37 9.08(12) . . . . ? N3 Pd2 N12 C36 -58.07(12) . . . . ? N9 Pd2 N12 C36 128.77(12) . . . . ? O3 Pd2 N12 C36 31.45(13) . . . . ? Pd1 Pd2 N12 C36 -144.57(12) . . . . ? C7 N1 C1 C2 42.9(2) . . . . ? Pd1 N1 C1 C2 -125.05(14) . . . . ? N1 C1 C2 C3 -60.5(2) . . . . ? C7 N2 C3 C2 -13.4(3) . . . . ? C4 N2 C3 C2 173.06(17) . . . . ? C1 C2 C3 N2 46.0(2) . . . . ? C7 N2 C4 C5 7.6(3) . . . . ? C3 N2 C4 C5 -178.90(18) . . . . ? N2 C4 C5 C6 28.2(2) . . . . ? C7 N3 C6 C5 54.4(2) . . . . ? Pd2 N3 C6 C5 -138.64(13) . . . . ? C4 C5 C6 N3 -57.1(2) . . . . ? C1 N1 C7 N3 171.28(16) . . . . ? Pd1 N1 C7 N3 -20.1(2) . . . . ? C1 N1 C7 N2 -8.2(3) . . . . ? Pd1 N1 C7 N2 160.38(13) . . . . ? C6 N3 C7 N1 161.60(16) . . . . ? Pd2 N3 C7 N1 -5.6(2) . . . . ? C6 N3 C7 N2 -18.9(2) . . . . ? Pd2 N3 C7 N2 173.97(12) . . . . ? C3 N2 C7 N1 -7.6(3) . . . . ? C4 N2 C7 N1 165.24(18) . . . . ? C3 N2 C7 N3 172.84(17) . . . . ? C4 N2 C7 N3 -14.3(3) . . . . ? C17 N4 C11 C12 45.6(2) . . . . ? Pd1 N4 C11 C12 -135.10(13) . . . . ? N4 C11 C12 C13 -60.40(19) . . . . ? C17 N5 C13 C12 -12.5(3) . . . . ? C14 N5 C13 C12 175.38(16) . . . . ? C11 C12 C13 N5 44.3(2) . . . . ? C17 N5 C14 C15 0.2(3) . . . . ? C13 N5 C14 C15 172.30(17) . . . . ? N5 C14 C15 C16 36.6(2) . . . . ? C17 N6 C16 C15 48.3(2) . . . . ? Pd2 N6 C16 C15 -127.21(14) . . . . ? C14 C15 C16 N6 -59.8(2) . . . . ? C11 N4 C17 N6 169.32(16) . . . . ? Pd1 N4 C17 N6 -10.0(2) . . . . ? C11 N4 C17 N5 -12.2(3) . . . . ? Pd1 N4 C17 N5 168.42(13) . . . . ? C16 N6 C17 N4 168.30(16) . . . . ? Pd2 N6 C17 N4 -16.0(2) . . . . ? C16 N6 C17 N5 -10.2(2) . . . . ? Pd2 N6 C17 N5 165.58(13) . . . . ? C13 N5 C17 N4 -5.6(3) . . . . ? C14 N5 C17 N4 165.77(17) . . . . ? C13 N5 C17 N6 172.88(17) . . . . ? C14 N5 C17 N6 -15.8(3) . . . . ? C27 N7 C21 C22 -27.0(2) . . . . ? Pd1 N7 C21 C22 128.23(13) . . . . ? N7 C21 C22 C23 57.5(2) . . . . ? C27 N8 C23 C22 16.4(2) . . . . ? C24 N8 C23 C22 -163.51(16) . . . . ? C21 C22 C23 N8 -51.2(2) . . . . ? C27 N8 C24 C25 10.6(2) . . . . ? C23 N8 C24 C25 -169.51(16) . . . . ? N8 C24 C25 C26 -47.2(2) . . . . ? C27 N9 C26 C25 -43.4(2) . . . . ? Pd2 N9 C26 C25 -177.54(11) . . . . ? C24 C25 C26 N9 64.32(19) . . . . ? C21 N7 C27 N9 172.86(15) . . . . ? Pd1 N7 C27 N9 18.4(2) . . . . ? C21 N7 C27 N8 -10.7(2) . . . . ? Pd1 N7 C27 N8 -165.20(12) . . . . ? C26 N9 C27 N7 -178.90(15) . . . . ? Pd2 N9 C27 N7 -43.11(19) . . . . ? C26 N9 C27 N8 4.7(2) . . . . ? Pd2 N9 C27 N8 140.49(14) . . . . ? C24 N8 C27 N7 -163.37(16) . . . . ? C23 N8 C27 N7 16.7(3) . . . . ? C24 N8 C27 N9 13.0(3) . . . . ? C23 N8 C27 N9 -166.94(17) . . . . ? C37 N10 C31 C32 -45.3(2) . . . . ? Pd1 N10 C31 C32 -178.11(11) . . . . ? N10 C31 C32 C33 65.42(19) . . . . ? C37 N11 C33 C32 4.6(3) . . . . ? C34 N11 C33 C32 -168.28(16) . . . . ? C31 C32 C33 N11 -44.4(2) . . . . ? C37 N11 C34 C35 19.8(3) . . . . ? C33 N11 C34 C35 -167.19(16) . . . . ? N11 C34 C35 C36 -52.0(2) . . . . ? C37 N12 C36 C35 -26.8(2) . . . . ? Pd2 N12 C36 C35 126.79(14) . . . . ? C34 C35 C36 N12 56.7(2) . . . . ? C36 N12 C37 N10 173.06(15) . . . . ? Pd2 N12 C37 N10 20.1(2) . . . . ? C36 N12 C37 N11 -8.9(2) . . . . ? Pd2 N12 C37 N11 -161.88(13) . . . . ? C31 N10 C37 N12 -178.43(15) . . . . ? Pd1 N10 C37 N12 -43.94(19) . . . . ? C31 N10 C37 N11 3.6(2) . . . . ? Pd1 N10 C37 N11 138.04(14) . . . . ? C33 N11 C37 N12 -159.55(17) . . . . ? C34 N11 C37 N12 12.7(3) . . . . ? C33 N11 C37 N10 18.4(3) . . . . ? C34 N11 C37 N10 -169.28(17) . . . . ? Pd1 O1 C41 O2 -4.5(3) . . . . ? Pd1 O1 C41 C42 175.05(11) . . . . ? O2 C41 C42 C43 173.84(18) . . . . ? O1 C41 C42 C43 -5.8(3) . . . . ? O2 C41 C42 C47 -6.9(3) . . . . ? O1 C41 C42 C47 173.44(17) . . . . ? C47 C42 C43 C44 1.3(3) . . . . ? C41 C42 C43 C44 -179.51(18) . . . . ? C42 C43 C44 C45 -0.7(3) . . . . ? C43 C44 C45 C46 -0.2(3) . . . . ? C44 C45 C46 C47 0.6(4) . . . . ? C45 C46 C47 C42 -0.1(3) . . . . ? C43 C42 C47 C46 -0.9(3) . . . . ? C41 C42 C47 C46 179.90(19) . . . . ? Pd2 O3 C51 O4 1.0(3) . . . . ? Pd2 O3 C51 C52 -178.55(11) . . . . ? O4 C51 C52 C53 173.52(17) . . . . ? O3 C51 C52 C53 -6.9(2) . . . . ? O4 C51 C52 C57 -8.3(3) . . . . ? O3 C51 C52 C57 171.35(16) . . . . ? C57 C52 C53 C54 0.2(3) . . . . ? C51 C52 C53 C54 178.48(17) . . . . ? C52 C53 C54 C55 -0.7(3) . . . . ? C53 C54 C55 C56 0.6(3) . . . . ? C54 C55 C56 C57 0.0(3) . . . . ? C55 C56 C57 C52 -0.4(3) . . . . ? C53 C52 C57 C56 0.3(3) . . . . ? C51 C52 C57 C56 -177.97(17) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.18 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.649 _refine_diff_density_min -0.577 _refine_diff_density_rms 0.065