# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. # Attachment 'B518065A-rev.CIF' _journal_coden_Cambridge 0182 _publ_contact_author_name 'Roland A. Fischer' _publ_contact_author_address ; Lehrstuhl fuer Anorganische Chemie 2 Organometallics and Materials Ruhr-Universitaet Bochum Universitaetsstrasse 150 44780 Bochum (Germany) ; _publ_contact_author_phone '0049 234 3224174' _publ_contact_author_fax '0049 234 3214174' _publ_contact_author_email roland.fischer@ruhr-uni-bochum.de _publ_requested_coeditor_name ? _publ_section_title ; The Al(I) Bis-Imimidinate Al(DDP) as a metalloid NHC type ligand for Pd(0) complexes and clusters ; _publ_section_abstract ; The preparation and crystallography of two Al(DDP) containing Pd2 clusters is presented ; loop_ _publ_author_name _publ_author_address 'Andreas Kempter' ; Lehrstuhl fuer Anorganische Chemie 2 Organometallics and Materials Ruhr-Universitaet Bochum Universitaetsstrasse 150 44780 Bochum (Germany) ; 'Christian Gemel' ; Lehrstuhl fuer Anorganische Chemie 2 Organometallics and Materials Ruhr-Universitaet Bochum Universitaetsstrasse 150 44780 Bochum (Germany) ; 'Roland Fischer' ; Lehrstuhl fuer Anorganische Chemie 2 Organometallics and Materials Ruhr-Universitaet Bochum Universitaetsstrasse 150 44780 Bochum (Germany) ; # Attachment 'B518065A-rev.CIF' data_1 _database_code_depnum_ccdc_archive 'CCDC 294432' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C45 H77 Al N2 O2 Pd2 Si4' _chemical_formula_weight 1030.23 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.1864(18) _cell_length_b 13.1927(9) _cell_length_c 21.8095(17) _cell_angle_alpha 90.00 _cell_angle_beta 112.833(8) _cell_angle_gamma 90.00 _cell_volume 5618.2(8) _cell_formula_units_Z 4 _cell_measurement_temperature 97(2) _cell_measurement_reflns_used 200 _cell_measurement_theta_min 0 _cell_measurement_theta_max 25.03 _exptl_crystal_description needles _exptl_crystal_colour 'yellow green' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.218 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2152 _exptl_absorpt_coefficient_mu 0.773 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.8453 _exptl_absorpt_correction_T_max 0.93094 _exptl_absorpt_process_details none _exptl_special_details ; ? ; _diffrn_ambient_temperature 97(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 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 43443 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_sigmaI/netI 0.0989 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.26 _diffrn_reflns_theta_max 25.07 _reflns_number_total 9913 _reflns_number_gt 6230 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0763P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9913 _refine_ls_number_parameters 505 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0889 _refine_ls_R_factor_gt 0.0495 _refine_ls_wR_factor_ref 0.1470 _refine_ls_wR_factor_gt 0.1339 _refine_ls_goodness_of_fit_ref 0.962 _refine_ls_restrained_S_all 0.962 _refine_ls_shift/su_max 0.001 _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 Al Al 0.70392(9) -0.50786(13) 0.33903(9) 0.0128(4) Uani 1 1 d . . . Pd1 Pd 0.74996(3) -0.66661(4) 0.39414(2) 0.01622(14) Uani 1 1 d . . . N1 N 0.7622(2) -0.4269(4) 0.3091(2) 0.0158(12) Uani 1 1 d . . . C1 C 0.7390(3) -0.3454(4) 0.2701(3) 0.0164(14) Uani 1 1 d . . . O1 O 0.7828(2) -0.8955(3) 0.4747(2) 0.0248(11) Uani 1 1 d . . . Pd2 Pd 0.70021(3) -0.50377(4) 0.44952(2) 0.01704(14) Uani 1 1 d . . . N2 N 0.6219(3) -0.4782(3) 0.2617(2) 0.0151(12) Uani 1 1 d . . . C2 C 0.6694(3) -0.3225(4) 0.2400(3) 0.0174(14) Uani 1 1 d . . . H2A H 0.6580 -0.2552 0.2240 0.021 Uiso 1 1 calc R . . O2 O 0.7284(3) -0.3677(3) 0.5992(2) 0.0381(14) Uani 1 1 d . . . C3 C 0.6144(3) -0.3880(4) 0.2309(3) 0.0162(14) Uani 1 1 d . . . C4 C 0.7872(3) -0.2745(5) 0.2554(4) 0.0284(17) Uani 1 1 d . . . H4A H 0.8344 -0.2977 0.2788 0.043 Uiso 1 1 calc R . . H4B H 0.7823 -0.2060 0.2703 0.043 Uiso 1 1 calc R . . H4C H 0.7761 -0.2737 0.2074 0.043 Uiso 1 1 calc R . . C5 C 0.5438(3) -0.3527(5) 0.1841(3) 0.0242(16) Uani 1 1 d . . . H5A H 0.5098 -0.4046 0.1815 0.036 Uiso 1 1 calc R . . H5B H 0.5439 -0.3413 0.1397 0.036 Uiso 1 1 calc R . . H5C H 0.5323 -0.2893 0.2008 0.036 Uiso 1 1 calc R . . C6 C 0.8350(3) -0.4524(5) 0.3306(3) 0.0204(15) Uani 1 1 d . . . C7 C 0.8840(3) -0.3994(5) 0.3830(4) 0.0295(18) Uani 1 1 d . . . C8 C 0.9532(4) -0.4288(6) 0.4011(4) 0.038(2) Uani 1 1 d . . . H8A H 0.9881 -0.3939 0.4361 0.046 Uiso 1 1 calc R . . C9 C 0.9710(4) -0.5069(6) 0.3691(4) 0.046(2) Uani 1 1 d . . . H9A H 1.0178 -0.5247 0.3817 0.056 Uiso 1 1 calc R . . C10 C 0.9212(4) -0.5594(6) 0.3186(4) 0.0349(19) Uani 1 1 d . . . H10A H 0.9340 -0.6142 0.2976 0.042 Uiso 1 1 calc R . . Si11 Si 0.85740(9) -0.83923(13) 0.49748(9) 0.0204(4) Uani 1 1 d . . . C11 C 0.8525(4) -0.5336(5) 0.2981(3) 0.0265(17) Uani 1 1 d . . . Si12 Si 0.71860(9) -0.91401(13) 0.40328(9) 0.0192(4) Uani 1 1 d . . . C12 C 0.8677(4) -0.3171(5) 0.4222(4) 0.037(2) Uani 1 1 d . . . H12A H 0.8192 -0.2957 0.3972 0.045 Uiso 1 1 calc R . . C13 C 0.8738(4) -0.3579(6) 0.4894(4) 0.049(2) Uani 1 1 d . . . H13A H 0.8441 -0.4173 0.4828 0.073 Uiso 1 1 calc R . . H13B H 0.8598 -0.3053 0.5133 0.073 Uiso 1 1 calc R . . H13C H 0.9214 -0.3773 0.5154 0.073 Uiso 1 1 calc R . . C14 C 0.9140(5) -0.2225(6) 0.4323(5) 0.071(3) Uani 1 1 d . . . H14A H 0.9092 -0.1954 0.3889 0.106 Uiso 1 1 calc R . . H14B H 0.9618 -0.2414 0.4577 0.106 Uiso 1 1 calc R . . H14C H 0.9001 -0.1707 0.4568 0.106 Uiso 1 1 calc R . . C15 C 0.7995(4) -0.5892(5) 0.2409(3) 0.0251(16) Uani 1 1 d . . . H15A H 0.7566 -0.5919 0.2496 0.030 Uiso 1 1 calc R . . C16 C 0.8200(4) -0.6979(5) 0.2340(4) 0.039(2) Uani 1 1 d . . . H16A H 0.8304 -0.7339 0.2761 0.058 Uiso 1 1 calc R . . H16B H 0.8607 -0.6977 0.2230 0.058 Uiso 1 1 calc R . . H16C H 0.7823 -0.7320 0.1986 0.058 Uiso 1 1 calc R . . C17 C 0.7830(4) -0.5313(6) 0.1751(4) 0.041(2) Uani 1 1 d . . . H17A H 0.7695 -0.4617 0.1800 0.062 Uiso 1 1 calc R . . H17B H 0.7454 -0.5653 0.1394 0.062 Uiso 1 1 calc R . . H17C H 0.8237 -0.5301 0.1640 0.062 Uiso 1 1 calc R . . C18 C 0.5628(3) -0.5457(5) 0.2336(3) 0.0188(15) Uani 1 1 d . . . C19 C 0.5543(3) -0.5995(4) 0.1751(3) 0.0196(15) Uani 1 1 d . . . C20 C 0.4941(4) -0.6560(5) 0.1456(3) 0.0287(17) Uani 1 1 d . . . H20A H 0.4861 -0.6914 0.1054 0.034 Uiso 1 1 calc R . . Si21 Si 0.74217(10) -0.48937(13) 0.61123(9) 0.0220(4) Uani 1 1 d . . . C21 C 0.4457(4) -0.6613(5) 0.1742(4) 0.0307(18) Uani 1 1 d . . . H21A H 0.4049 -0.6993 0.1530 0.037 Uiso 1 1 calc R . . Si22 Si 0.68733(11) -0.29283(14) 0.53716(9) 0.0274(5) Uani 1 1 d . . . C22 C 0.4566(3) -0.6127(5) 0.2320(4) 0.0240(16) Uani 1 1 d . . . H22A H 0.4238 -0.6192 0.2516 0.029 Uiso 1 1 calc R . . C23 C 0.5147(3) -0.5533(4) 0.2636(3) 0.0180(15) Uani 1 1 d . . . C24 C 0.6049(4) -0.5971(5) 0.1420(3) 0.0246(16) Uani 1 1 d . . . H24A H 0.6462 -0.5586 0.1714 0.029 Uiso 1 1 calc R . . C25 C 0.6279(4) -0.7045(5) 0.1328(4) 0.038(2) Uani 1 1 d . . . H25A H 0.6467 -0.7389 0.1760 0.057 Uiso 1 1 calc R . . H25B H 0.6631 -0.7003 0.1141 0.057 Uiso 1 1 calc R . . H25C H 0.5885 -0.7427 0.1024 0.057 Uiso 1 1 calc R . . C26 C 0.5761(5) -0.5442(6) 0.0741(4) 0.049(2) Uani 1 1 d . . . H26A H 0.5620 -0.4751 0.0795 0.073 Uiso 1 1 calc R . . H26B H 0.5364 -0.5821 0.0439 0.073 Uiso 1 1 calc R . . H26C H 0.6114 -0.5416 0.0555 0.073 Uiso 1 1 calc R . . C27 C 0.5220(3) -0.4978(5) 0.3265(3) 0.0252(16) Uani 1 1 d . . . H27A H 0.5676 -0.4630 0.3439 0.030 Uiso 1 1 calc R . . C28 C 0.5198(4) -0.5704(5) 0.3800(4) 0.0356(19) Uani 1 1 d . . . H28A H 0.5557 -0.6218 0.3888 0.053 Uiso 1 1 calc R . . H28B H 0.4750 -0.6036 0.3646 0.053 Uiso 1 1 calc R . . H28C H 0.5274 -0.5326 0.4209 0.053 Uiso 1 1 calc R . . C29 C 0.4661(4) -0.4165(5) 0.3137(4) 0.043(2) Uani 1 1 d . . . H29A H 0.4677 -0.3690 0.2798 0.064 Uiso 1 1 calc R . . H29B H 0.4741 -0.3797 0.3551 0.064 Uiso 1 1 calc R . . H29C H 0.4211 -0.4492 0.2982 0.064 Uiso 1 1 calc R . . C101 C 0.6576(4) -0.7376(5) 0.3239(3) 0.0276(17) Uani 1 1 d . . . H10B H 0.6200 -0.7483 0.3395 0.033 Uiso 1 1 calc R . . H10C H 0.6416 -0.7139 0.2773 0.033 Uiso 1 1 calc R . . C102 C 0.7099(3) -0.8104(4) 0.3435(3) 0.0198(15) Uani 1 1 d . . . H10D H 0.7270 -0.8281 0.3080 0.024 Uiso 1 1 calc R . . C103 C 0.8542(3) -0.6277(5) 0.4614(3) 0.0209(15) Uani 1 1 d . . . H10E H 0.8789 -0.5791 0.4441 0.025 Uiso 1 1 calc R . . H10F H 0.8612 -0.6149 0.5084 0.025 Uiso 1 1 calc R . . C104 C 0.8556(3) -0.7294(5) 0.4434(3) 0.0198(15) Uani 1 1 d . . . H10G H 0.8796 -0.7414 0.4126 0.024 Uiso 1 1 calc R . . C111 C 0.9191(4) -0.9353(5) 0.4906(5) 0.044(2) Uani 1 1 d . . . H11A H 0.9206 -0.9936 0.5190 0.066 Uiso 1 1 calc R . . H11B H 0.9648 -0.9051 0.5050 0.066 Uiso 1 1 calc R . . H11C H 0.9043 -0.9577 0.4443 0.066 Uiso 1 1 calc R . . C112 C 0.8844(4) -0.8004(5) 0.5857(3) 0.0338(19) Uani 1 1 d . . . H11D H 0.8522 -0.7500 0.5896 0.051 Uiso 1 1 calc R . . H11E H 0.9304 -0.7710 0.6012 0.051 Uiso 1 1 calc R . . H11F H 0.8848 -0.8598 0.6128 0.051 Uiso 1 1 calc R . . C121 C 0.6398(3) -0.9271(5) 0.4208(4) 0.0305(17) Uani 1 1 d . . . H12B H 0.6312 -0.8635 0.4395 0.046 Uiso 1 1 calc R . . H12C H 0.6459 -0.9822 0.4527 0.046 Uiso 1 1 calc R . . H12D H 0.6008 -0.9423 0.3794 0.046 Uiso 1 1 calc R . . C122 C 0.7350(4) -1.0346(5) 0.3682(4) 0.0281(17) Uani 1 1 d . . . H12E H 0.7764 -1.0277 0.3587 0.042 Uiso 1 1 calc R . . H12F H 0.6959 -1.0503 0.3269 0.042 Uiso 1 1 calc R . . H12G H 0.7414 -1.0895 0.4003 0.042 Uiso 1 1 calc R . . C201 C 0.7059(4) -0.6420(5) 0.5074(3) 0.0247(16) Uani 1 1 d . . . H20B H 0.6710 -0.6946 0.4858 0.030 Uiso 1 1 calc R . . H20C H 0.7522 -0.6700 0.5321 0.030 Uiso 1 1 calc R . . C202 C 0.6854(3) -0.5608(5) 0.5382(3) 0.0218(15) Uani 1 1 d . . . H20D H 0.6365 -0.5638 0.5334 0.026 Uiso 1 1 calc R . . C203 C 0.6868(4) -0.3534(4) 0.4081(3) 0.0214(15) Uani 1 1 d . . . H20E H 0.7286 -0.3114 0.4200 0.026 Uiso 1 1 calc R . . H20F H 0.6550 -0.3464 0.3610 0.026 Uiso 1 1 calc R . . C204 C 0.6566(4) -0.3585(4) 0.4559(3) 0.0234(16) Uani 1 1 d . . . H20G H 0.6054 -0.3596 0.4344 0.028 Uiso 1 1 calc R . . C211 C 0.8336(4) -0.5148(6) 0.6275(4) 0.044(2) Uani 1 1 d . . . H21B H 0.8424 -0.4982 0.5878 0.066 Uiso 1 1 calc R . . H21C H 0.8437 -0.5866 0.6385 0.066 Uiso 1 1 calc R . . H21D H 0.8629 -0.4730 0.6649 0.066 Uiso 1 1 calc R . . C212 C 0.7236(4) -0.5197(6) 0.6854(4) 0.042(2) Uani 1 1 d . . . H21E H 0.6753 -0.5056 0.6760 0.063 Uiso 1 1 calc R . . H21F H 0.7526 -0.4781 0.7230 0.063 Uiso 1 1 calc R . . H21G H 0.7331 -0.5916 0.6965 0.063 Uiso 1 1 calc R . . C221 C 0.6100(5) -0.2465(9) 0.5491(4) 0.083(4) Uani 1 1 d . . . H22B H 0.5803 -0.3041 0.5478 0.125 Uiso 1 1 calc R . . H22C H 0.5851 -0.1987 0.5135 0.125 Uiso 1 1 calc R . . H22D H 0.6239 -0.2124 0.5922 0.125 Uiso 1 1 calc R . . C222 C 0.7438(6) -0.1832(6) 0.5397(5) 0.071(3) Uani 1 1 d . . . H22E H 0.7847 -0.2075 0.5335 0.107 Uiso 1 1 calc R . . H22F H 0.7575 -0.1490 0.5828 0.107 Uiso 1 1 calc R . . H22G H 0.7189 -0.1355 0.5040 0.107 Uiso 1 1 calc R . . 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 Al 0.0139(10) 0.0114(9) 0.0123(9) 0.0001(8) 0.0041(8) -0.0008(8) Pd1 0.0202(3) 0.0133(2) 0.0148(3) 0.0019(2) 0.0063(2) 0.0029(2) N1 0.013(3) 0.018(3) 0.015(3) 0.003(2) 0.004(2) 0.001(2) C1 0.022(4) 0.011(3) 0.017(3) -0.003(3) 0.008(3) -0.005(3) O1 0.022(3) 0.027(3) 0.022(3) 0.008(2) 0.004(2) -0.003(2) Pd2 0.0238(3) 0.0144(3) 0.0136(3) 0.0009(2) 0.0081(2) 0.0029(2) N2 0.018(3) 0.010(3) 0.018(3) 0.004(2) 0.008(2) 0.000(2) C2 0.022(4) 0.010(3) 0.018(3) 0.003(3) 0.006(3) 0.000(3) O2 0.060(4) 0.022(3) 0.016(3) -0.003(2) -0.004(2) 0.003(2) C3 0.017(4) 0.015(3) 0.015(3) -0.002(3) 0.005(3) -0.001(3) C4 0.026(4) 0.025(4) 0.032(4) 0.014(3) 0.009(3) 0.000(3) C5 0.017(4) 0.018(4) 0.031(4) 0.006(3) 0.003(3) 0.003(3) C6 0.011(3) 0.021(3) 0.028(4) 0.008(3) 0.007(3) 0.002(3) C7 0.020(4) 0.023(4) 0.042(5) 0.013(4) 0.007(3) -0.002(3) C8 0.017(4) 0.042(5) 0.043(5) 0.019(4) -0.003(4) -0.011(4) C9 0.026(5) 0.050(5) 0.067(6) 0.025(5) 0.023(4) 0.016(4) C10 0.028(5) 0.042(5) 0.040(5) 0.012(4) 0.019(4) 0.009(4) Si11 0.0177(10) 0.0177(9) 0.0224(10) 0.0035(8) 0.0042(8) 0.0034(8) C11 0.030(4) 0.026(4) 0.028(4) 0.014(3) 0.016(3) 0.008(3) Si12 0.0179(10) 0.0178(9) 0.0210(10) 0.0037(8) 0.0066(8) 0.0025(8) C12 0.025(4) 0.025(4) 0.044(5) -0.001(4) -0.005(4) -0.010(3) C13 0.056(6) 0.041(5) 0.029(5) -0.007(4) -0.006(4) 0.011(4) C14 0.043(6) 0.029(5) 0.111(9) -0.007(5) -0.002(6) -0.016(4) C15 0.028(4) 0.024(4) 0.031(4) 0.011(3) 0.020(3) 0.009(3) C16 0.051(5) 0.034(4) 0.039(5) 0.003(4) 0.025(4) 0.013(4) C17 0.053(6) 0.039(5) 0.041(5) 0.011(4) 0.030(4) 0.019(4) C18 0.013(4) 0.017(3) 0.019(4) 0.005(3) -0.002(3) 0.004(3) C19 0.020(4) 0.012(3) 0.018(4) 0.003(3) -0.003(3) 0.001(3) C20 0.036(4) 0.013(3) 0.020(4) 0.000(3) -0.008(3) -0.001(3) Si21 0.0319(11) 0.0199(10) 0.0142(9) 0.0012(8) 0.0088(8) 0.0026(9) C21 0.020(4) 0.018(4) 0.040(5) 0.003(4) -0.003(3) -0.010(3) Si22 0.0458(14) 0.0200(10) 0.0182(10) 0.0003(8) 0.0143(10) 0.0090(9) C22 0.016(4) 0.014(3) 0.038(4) 0.001(3) 0.006(3) -0.001(3) C23 0.011(3) 0.012(3) 0.027(4) 0.008(3) 0.002(3) 0.004(3) C24 0.033(4) 0.023(4) 0.014(4) -0.005(3) 0.004(3) -0.004(3) C25 0.054(6) 0.030(4) 0.040(5) -0.004(4) 0.029(4) 0.004(4) C26 0.063(6) 0.042(5) 0.037(5) 0.011(4) 0.015(4) -0.001(4) C27 0.016(4) 0.026(4) 0.037(4) -0.009(4) 0.014(3) -0.007(3) C28 0.037(5) 0.037(4) 0.038(5) -0.001(4) 0.020(4) -0.002(4) C29 0.040(5) 0.027(4) 0.069(6) -0.008(4) 0.030(5) -0.004(4) C101 0.035(4) 0.019(4) 0.018(4) -0.004(3) -0.002(3) -0.004(3) C102 0.026(4) 0.017(3) 0.011(3) -0.002(3) 0.002(3) -0.001(3) C103 0.015(4) 0.026(4) 0.017(4) 0.007(3) 0.002(3) -0.007(3) C104 0.013(4) 0.027(4) 0.021(4) 0.003(3) 0.009(3) 0.005(3) C111 0.027(5) 0.023(4) 0.079(6) 0.001(4) 0.016(4) 0.007(3) C112 0.041(5) 0.031(4) 0.021(4) 0.012(3) 0.003(3) 0.001(3) C121 0.024(4) 0.033(4) 0.034(4) -0.004(3) 0.011(3) 0.002(3) C122 0.035(4) 0.017(3) 0.037(4) 0.000(3) 0.018(4) 0.002(3) C201 0.034(4) 0.021(4) 0.021(4) 0.005(3) 0.012(3) -0.002(3) C202 0.026(4) 0.027(4) 0.017(4) 0.004(3) 0.013(3) -0.001(3) C203 0.033(4) 0.017(3) 0.012(3) 0.000(3) 0.006(3) 0.003(3) C204 0.031(4) 0.017(4) 0.023(4) 0.006(3) 0.011(3) 0.013(3) C211 0.031(5) 0.064(6) 0.029(4) -0.011(4) 0.004(4) -0.006(4) C212 0.058(6) 0.046(5) 0.030(4) -0.006(4) 0.024(4) -0.009(4) C221 0.088(8) 0.137(10) 0.022(5) -0.013(6) 0.018(5) 0.063(7) C222 0.138(10) 0.042(5) 0.049(6) -0.022(5) 0.054(6) -0.040(6) _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 Al N1 1.929(5) . ? Al N2 1.935(5) . ? Al Pd1 2.4234(18) . ? Al Pd2 2.4419(18) . ? Pd1 C101 2.173(6) . ? Pd1 C103 2.186(6) . ? Pd1 C102 2.193(6) . ? Pd1 C104 2.232(6) . ? Pd1 Pd2 2.8589(7) . ? N1 C1 1.340(7) . ? N1 C6 1.465(8) . ? C1 C2 1.395(9) . ? C1 C4 1.509(8) . ? O1 Si11 1.638(5) . ? O1 Si12 1.641(5) . ? Pd2 C203 2.153(6) . ? Pd2 C204 2.155(6) . ? Pd2 C201 2.194(6) . ? Pd2 C202 2.209(6) . ? N2 C3 1.345(7) . ? N2 C18 1.462(8) . ? C2 C3 1.402(8) . ? O2 Si22 1.627(5) . ? O2 Si21 1.635(5) . ? C3 C5 1.519(8) . ? C6 C7 1.397(9) . ? C6 C11 1.412(9) . ? C7 C8 1.417(10) . ? C7 C12 1.502(10) . ? C8 C9 1.377(11) . ? C9 C10 1.379(11) . ? C10 C11 1.387(10) . ? Si11 C112 1.853(7) . ? Si11 C104 1.859(6) . ? Si11 C111 1.869(7) . ? C11 C15 1.507(10) . ? Si12 C102 1.849(6) . ? Si12 C122 1.856(6) . ? Si12 C121 1.860(7) . ? C12 C13 1.519(11) . ? C12 C14 1.549(10) . ? C15 C16 1.522(9) . ? C15 C17 1.542(9) . ? C18 C19 1.409(9) . ? C18 C23 1.412(9) . ? C19 C20 1.400(9) . ? C19 C24 1.509(9) . ? C20 C21 1.392(10) . ? Si21 C202 1.840(7) . ? Si21 C212 1.851(7) . ? Si21 C211 1.860(8) . ? C21 C22 1.351(9) . ? Si22 C204 1.850(7) . ? Si22 C221 1.858(9) . ? Si22 C222 1.864(9) . ? C22 C23 1.396(9) . ? C23 C27 1.510(9) . ? C24 C26 1.533(10) . ? C24 C25 1.536(9) . ? C27 C28 1.524(9) . ? C27 C29 1.540(9) . ? C101 C102 1.401(9) . ? C103 C104 1.401(9) . ? C201 C202 1.420(9) . ? C203 C204 1.420(9) . ? 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 N1 Al N2 94.0(2) . . ? N1 Al Pd1 117.32(17) . . ? N2 Al Pd1 131.28(16) . . ? N1 Al Pd2 126.32(17) . . ? N2 Al Pd2 119.58(17) . . ? Pd1 Al Pd2 71.97(5) . . ? C101 Pd1 C103 166.6(2) . . ? C101 Pd1 C102 37.4(2) . . ? C103 Pd1 C102 129.3(2) . . ? C101 Pd1 C104 129.8(2) . . ? C103 Pd1 C104 37.0(2) . . ? C102 Pd1 C104 92.4(2) . . ? C101 Pd1 Al 86.78(17) . . ? C103 Pd1 Al 103.73(17) . . ? C102 Pd1 Al 119.65(16) . . ? C104 Pd1 Al 134.01(17) . . ? C101 Pd1 Pd2 104.04(19) . . ? C103 Pd1 Pd2 88.97(18) . . ? C102 Pd1 Pd2 136.77(18) . . ? C104 Pd1 Pd2 122.71(17) . . ? Al Pd1 Pd2 54.31(4) . . ? C1 N1 C6 118.0(5) . . ? C1 N1 Al 122.2(4) . . ? C6 N1 Al 119.8(4) . . ? N1 C1 C2 122.3(5) . . ? N1 C1 C4 121.3(6) . . ? C2 C1 C4 116.4(5) . . ? Si11 O1 Si12 134.6(3) . . ? C203 Pd2 C204 38.5(2) . . ? C203 Pd2 C201 167.5(2) . . ? C204 Pd2 C201 129.1(2) . . ? C203 Pd2 C202 129.8(2) . . ? C204 Pd2 C202 92.1(2) . . ? C201 Pd2 C202 37.6(2) . . ? C203 Pd2 Al 69.87(17) . . ? C204 Pd2 Al 105.18(18) . . ? C201 Pd2 Al 122.25(17) . . ? C202 Pd2 Al 157.94(17) . . ? C203 Pd2 Pd1 121.72(17) . . ? C204 Pd2 Pd1 158.90(17) . . ? C201 Pd2 Pd1 70.83(17) . . ? C202 Pd2 Pd1 108.38(17) . . ? Al Pd2 Pd1 53.71(4) . . ? C3 N2 C18 114.4(5) . . ? C3 N2 Al 120.4(4) . . ? C18 N2 Al 125.1(4) . . ? C1 C2 C3 127.0(6) . . ? Si22 O2 Si21 137.2(3) . . ? N2 C3 C2 122.9(6) . . ? N2 C3 C5 120.1(5) . . ? C2 C3 C5 116.9(5) . . ? C7 C6 C11 122.2(6) . . ? C7 C6 N1 120.2(6) . . ? C11 C6 N1 117.6(6) . . ? C6 C7 C8 116.8(7) . . ? C6 C7 C12 124.4(6) . . ? C8 C7 C12 118.7(7) . . ? C9 C8 C7 121.4(7) . . ? C8 C9 C10 120.3(7) . . ? C9 C10 C11 121.0(7) . . ? O1 Si11 C112 108.2(3) . . ? O1 Si11 C104 112.4(3) . . ? C112 Si11 C104 111.4(3) . . ? O1 Si11 C111 106.9(3) . . ? C112 Si11 C111 109.1(4) . . ? C104 Si11 C111 108.7(3) . . ? C10 C11 C6 118.2(7) . . ? C10 C11 C15 119.9(6) . . ? C6 C11 C15 121.9(6) . . ? O1 Si12 C102 112.2(3) . . ? O1 Si12 C122 107.5(3) . . ? C102 Si12 C122 109.0(3) . . ? O1 Si12 C121 107.4(3) . . ? C102 Si12 C121 111.2(3) . . ? C122 Si12 C121 109.4(3) . . ? C7 C12 C13 109.9(6) . . ? C7 C12 C14 113.1(7) . . ? C13 C12 C14 109.6(7) . . ? C11 C15 C16 113.0(6) . . ? C11 C15 C17 110.9(6) . . ? C16 C15 C17 110.2(6) . . ? C19 C18 C23 121.4(6) . . ? C19 C18 N2 118.3(6) . . ? C23 C18 N2 120.2(6) . . ? C20 C19 C18 117.3(6) . . ? C20 C19 C24 118.8(6) . . ? C18 C19 C24 123.9(6) . . ? C21 C20 C19 121.3(7) . . ? O2 Si21 C202 110.3(3) . . ? O2 Si21 C212 105.5(3) . . ? C202 Si21 C212 110.9(3) . . ? O2 Si21 C211 108.4(3) . . ? C202 Si21 C211 110.9(3) . . ? C212 Si21 C211 110.7(4) . . ? C22 C21 C20 120.3(6) . . ? O2 Si22 C204 112.9(3) . . ? O2 Si22 C221 107.4(4) . . ? C204 Si22 C221 106.6(4) . . ? O2 Si22 C222 108.4(4) . . ? C204 Si22 C222 112.0(3) . . ? C221 Si22 C222 109.4(5) . . ? C21 C22 C23 121.7(7) . . ? C22 C23 C18 118.0(6) . . ? C22 C23 C27 118.8(6) . . ? C18 C23 C27 123.3(5) . . ? C19 C24 C26 112.4(6) . . ? C19 C24 C25 111.3(6) . . ? C26 C24 C25 108.8(6) . . ? C23 C27 C28 111.5(5) . . ? C23 C27 C29 111.9(6) . . ? C28 C27 C29 109.1(6) . . ? C102 C101 Pd1 72.1(4) . . ? C101 C102 Si12 124.9(5) . . ? C101 C102 Pd1 70.5(3) . . ? Si12 C102 Pd1 111.8(3) . . ? C104 C103 Pd1 73.3(4) . . ? C103 C104 Si11 124.5(5) . . ? C103 C104 Pd1 69.7(4) . . ? Si11 C104 Pd1 111.4(3) . . ? C202 C201 Pd2 71.7(3) . . ? C201 C202 Si21 125.3(5) . . ? C201 C202 Pd2 70.6(3) . . ? Si21 C202 Pd2 108.4(3) . . ? C204 C203 Pd2 70.9(3) . . ? C203 C204 Si22 126.1(5) . . ? C203 C204 Pd2 70.7(3) . . ? Si22 C204 Pd2 118.5(3) . . ? 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 N1 Al Pd1 C101 -127.9(3) . . . . ? N2 Al Pd1 C101 -4.0(3) . . . . ? Pd2 Al Pd1 C101 109.8(2) . . . . ? N1 Al Pd1 C103 43.6(3) . . . . ? N2 Al Pd1 C103 167.6(3) . . . . ? Pd2 Al Pd1 C103 -78.56(19) . . . . ? N1 Al Pd1 C102 -109.2(3) . . . . ? N2 Al Pd1 C102 14.7(3) . . . . ? Pd2 Al Pd1 C102 128.6(2) . . . . ? N1 Al Pd1 C104 18.8(3) . . . . ? N2 Al Pd1 C104 142.7(3) . . . . ? Pd2 Al Pd1 C104 -103.4(2) . . . . ? N1 Al Pd1 Pd2 122.20(19) . . . . ? N2 Al Pd1 Pd2 -113.9(2) . . . . ? N2 Al N1 C1 29.2(5) . . . . ? Pd1 Al N1 C1 170.5(4) . . . . ? Pd2 Al N1 C1 -102.5(4) . . . . ? N2 Al N1 C6 -152.6(5) . . . . ? Pd1 Al N1 C6 -11.3(5) . . . . ? Pd2 Al N1 C6 75.7(5) . . . . ? C6 N1 C1 C2 171.4(6) . . . . ? Al N1 C1 C2 -10.4(8) . . . . ? C6 N1 C1 C4 -7.2(8) . . . . ? Al N1 C1 C4 171.0(5) . . . . ? N1 Al Pd2 C203 53.4(3) . . . . ? N2 Al Pd2 C203 -67.7(3) . . . . ? Pd1 Al Pd2 C203 164.5(2) . . . . ? N1 Al Pd2 C204 69.0(3) . . . . ? N2 Al Pd2 C204 -52.1(3) . . . . ? Pd1 Al Pd2 C204 -179.9(2) . . . . ? N1 Al Pd2 C201 -130.2(3) . . . . ? N2 Al Pd2 C201 108.7(3) . . . . ? Pd1 Al Pd2 C201 -19.1(2) . . . . ? N1 Al Pd2 C202 -150.7(5) . . . . ? N2 Al Pd2 C202 88.2(5) . . . . ? Pd1 Al Pd2 C202 -39.6(5) . . . . ? N1 Al Pd2 Pd1 -111.1(2) . . . . ? N2 Al Pd2 Pd1 127.81(19) . . . . ? C101 Pd1 Pd2 C203 -92.6(3) . . . . ? C103 Pd1 Pd2 C203 90.6(3) . . . . ? C102 Pd1 Pd2 C203 -114.3(3) . . . . ? C104 Pd1 Pd2 C203 106.6(3) . . . . ? Al Pd1 Pd2 C203 -17.1(2) . . . . ? C101 Pd1 Pd2 C204 -75.2(6) . . . . ? C103 Pd1 Pd2 C204 108.0(6) . . . . ? C102 Pd1 Pd2 C204 -96.9(6) . . . . ? C104 Pd1 Pd2 C204 124.0(6) . . . . ? Al Pd1 Pd2 C204 0.3(5) . . . . ? C101 Pd1 Pd2 C201 87.5(3) . . . . ? C103 Pd1 Pd2 C201 -89.2(3) . . . . ? C102 Pd1 Pd2 C201 65.8(3) . . . . ? C104 Pd1 Pd2 C201 -73.3(3) . . . . ? Al Pd1 Pd2 C201 163.0(2) . . . . ? C101 Pd1 Pd2 C202 89.9(3) . . . . ? C103 Pd1 Pd2 C202 -86.8(2) . . . . ? C102 Pd1 Pd2 C202 68.2(3) . . . . ? C104 Pd1 Pd2 C202 -70.9(3) . . . . ? Al Pd1 Pd2 C202 165.38(19) . . . . ? C101 Pd1 Pd2 Al -75.5(2) . . . . ? C103 Pd1 Pd2 Al 107.78(17) . . . . ? C102 Pd1 Pd2 Al -97.2(2) . . . . ? C104 Pd1 Pd2 Al 123.7(2) . . . . ? N1 Al N2 C3 -32.3(5) . . . . ? Pd1 Al N2 C3 -164.7(4) . . . . ? Pd2 Al N2 C3 103.9(4) . . . . ? N1 Al N2 C18 150.7(5) . . . . ? Pd1 Al N2 C18 18.3(6) . . . . ? Pd2 Al N2 C18 -73.1(5) . . . . ? N1 C1 C2 C3 -17.1(10) . . . . ? C4 C1 C2 C3 161.6(6) . . . . ? C18 N2 C3 C2 -165.3(6) . . . . ? Al N2 C3 C2 17.4(8) . . . . ? C18 N2 C3 C5 15.1(8) . . . . ? Al N2 C3 C5 -162.2(5) . . . . ? C1 C2 C3 N2 13.1(10) . . . . ? C1 C2 C3 C5 -167.3(6) . . . . ? C1 N1 C6 C7 79.1(8) . . . . ? Al N1 C6 C7 -99.2(6) . . . . ? C1 N1 C6 C11 -103.1(7) . . . . ? Al N1 C6 C11 78.6(7) . . . . ? C11 C6 C7 C8 2.1(10) . . . . ? N1 C6 C7 C8 179.7(6) . . . . ? C11 C6 C7 C12 -175.8(6) . . . . ? N1 C6 C7 C12 1.8(10) . . . . ? C6 C7 C8 C9 -1.0(10) . . . . ? C12 C7 C8 C9 177.0(7) . . . . ? C7 C8 C9 C10 -0.7(11) . . . . ? C8 C9 C10 C11 1.5(11) . . . . ? Si12 O1 Si11 C112 155.4(4) . . . . ? Si12 O1 Si11 C104 32.0(5) . . . . ? Si12 O1 Si11 C111 -87.2(5) . . . . ? C9 C10 C11 C6 -0.4(10) . . . . ? C9 C10 C11 C15 177.3(6) . . . . ? C7 C6 C11 C10 -1.4(10) . . . . ? N1 C6 C11 C10 -179.1(6) . . . . ? C7 C6 C11 C15 -179.1(6) . . . . ? N1 C6 C11 C15 3.2(9) . . . . ? Si11 O1 Si12 C102 -30.7(5) . . . . ? Si11 O1 Si12 C122 89.1(5) . . . . ? Si11 O1 Si12 C121 -153.3(4) . . . . ? C6 C7 C12 C13 103.3(8) . . . . ? C8 C7 C12 C13 -74.5(8) . . . . ? C6 C7 C12 C14 -133.9(7) . . . . ? C8 C7 C12 C14 48.3(9) . . . . ? C10 C11 C15 C16 29.0(9) . . . . ? C6 C11 C15 C16 -153.4(6) . . . . ? C10 C11 C15 C17 -95.3(7) . . . . ? C6 C11 C15 C17 82.3(8) . . . . ? C3 N2 C18 C19 79.1(7) . . . . ? Al N2 C18 C19 -103.7(6) . . . . ? C3 N2 C18 C23 -98.8(7) . . . . ? Al N2 C18 C23 78.4(7) . . . . ? C23 C18 C19 C20 3.8(9) . . . . ? N2 C18 C19 C20 -174.0(5) . . . . ? C23 C18 C19 C24 -178.0(6) . . . . ? N2 C18 C19 C24 4.2(9) . . . . ? C18 C19 C20 C21 -2.0(9) . . . . ? C24 C19 C20 C21 179.7(6) . . . . ? Si22 O2 Si21 C202 -11.8(6) . . . . ? Si22 O2 Si21 C212 -131.6(6) . . . . ? Si22 O2 Si21 C211 109.8(6) . . . . ? C19 C20 C21 C22 -0.9(10) . . . . ? Si21 O2 Si22 C204 -9.9(7) . . . . ? Si21 O2 Si22 C221 107.3(6) . . . . ? Si21 O2 Si22 C222 -134.6(6) . . . . ? C20 C21 C22 C23 2.2(10) . . . . ? C21 C22 C23 C18 -0.4(9) . . . . ? C21 C22 C23 C27 177.5(6) . . . . ? C19 C18 C23 C22 -2.7(9) . . . . ? N2 C18 C23 C22 175.1(5) . . . . ? C19 C18 C23 C27 179.5(6) . . . . ? N2 C18 C23 C27 -2.7(9) . . . . ? C20 C19 C24 C26 65.6(8) . . . . ? C18 C19 C24 C26 -112.6(7) . . . . ? C20 C19 C24 C25 -56.8(8) . . . . ? C18 C19 C24 C25 125.0(7) . . . . ? C22 C23 C27 C28 57.7(8) . . . . ? C18 C23 C27 C28 -124.5(6) . . . . ? C22 C23 C27 C29 -64.7(8) . . . . ? C18 C23 C27 C29 113.1(7) . . . . ? C103 Pd1 C101 C102 10.5(13) . . . . ? C104 Pd1 C101 C102 3.5(5) . . . . ? Al Pd1 C101 C102 152.7(4) . . . . ? Pd2 Pd1 C101 C102 -155.4(4) . . . . ? Pd1 C101 C102 Si12 103.5(5) . . . . ? O1 Si12 C102 C101 -108.1(5) . . . . ? C122 Si12 C102 C101 132.9(5) . . . . ? C121 Si12 C102 C101 12.2(6) . . . . ? O1 Si12 C102 Pd1 -27.3(4) . . . . ? C122 Si12 C102 Pd1 -146.3(3) . . . . ? C121 Si12 C102 Pd1 93.0(4) . . . . ? C103 Pd1 C102 C101 -176.9(4) . . . . ? C104 Pd1 C102 C101 -177.3(4) . . . . ? Al Pd1 C102 C101 -31.8(5) . . . . ? Pd2 Pd1 C102 C101 36.2(5) . . . . ? C101 Pd1 C102 Si12 -120.8(6) . . . . ? C103 Pd1 C102 Si12 62.4(5) . . . . ? C104 Pd1 C102 Si12 62.0(3) . . . . ? Al Pd1 C102 Si12 -152.6(2) . . . . ? Pd2 Pd1 C102 Si12 -84.6(3) . . . . ? C101 Pd1 C103 C104 -8.9(13) . . . . ? C102 Pd1 C103 C104 -0.7(5) . . . . ? Al Pd1 C103 C104 -149.9(3) . . . . ? Pd2 Pd1 C103 C104 157.4(4) . . . . ? Pd1 C103 C104 Si11 -102.6(5) . . . . ? O1 Si11 C104 C103 103.7(6) . . . . ? C112 Si11 C104 C103 -18.0(7) . . . . ? C111 Si11 C104 C103 -138.2(6) . . . . ? O1 Si11 C104 Pd1 24.2(4) . . . . ? C112 Si11 C104 Pd1 -97.4(4) . . . . ? C111 Si11 C104 Pd1 142.3(3) . . . . ? C101 Pd1 C104 C103 177.3(4) . . . . ? C102 Pd1 C104 C103 179.5(4) . . . . ? Al Pd1 C104 C103 42.7(5) . . . . ? Pd2 Pd1 C104 C103 -27.2(4) . . . . ? C101 Pd1 C104 Si11 -62.4(4) . . . . ? C103 Pd1 C104 Si11 120.2(5) . . . . ? C102 Pd1 C104 Si11 -60.3(3) . . . . ? Al Pd1 C104 Si11 162.92(16) . . . . ? Pd2 Pd1 C104 Si11 93.0(3) . . . . ? C203 Pd2 C201 C202 -3.3(14) . . . . ? C204 Pd2 C201 C202 -11.6(5) . . . . ? Al Pd2 C201 C202 -167.5(3) . . . . ? Pd1 Pd2 C201 C202 176.3(4) . . . . ? Pd2 C201 C202 Si21 -99.3(5) . . . . ? O2 Si21 C202 C201 134.1(5) . . . . ? C212 Si21 C202 C201 -109.3(6) . . . . ? C211 Si21 C202 C201 14.0(7) . . . . ? O2 Si21 C202 Pd2 55.2(4) . . . . ? C212 Si21 C202 Pd2 171.7(3) . . . . ? C211 Si21 C202 Pd2 -64.9(4) . . . . ? C203 Pd2 C202 C201 179.1(4) . . . . ? C204 Pd2 C202 C201 171.0(4) . . . . ? Al Pd2 C202 C201 29.1(7) . . . . ? Pd1 Pd2 C202 C201 -3.7(4) . . . . ? C203 Pd2 C202 Si21 -59.0(5) . . . . ? C204 Pd2 C202 Si21 -67.1(3) . . . . ? C201 Pd2 C202 Si21 122.0(6) . . . . ? Al Pd2 C202 Si21 151.1(3) . . . . ? Pd1 Pd2 C202 Si21 118.3(3) . . . . ? C201 Pd2 C203 C204 -10.5(14) . . . . ? C202 Pd2 C203 C204 -13.1(5) . . . . ? Al Pd2 C203 C204 155.4(4) . . . . ? Pd1 Pd2 C203 C204 170.0(3) . . . . ? Pd2 C203 C204 Si22 111.8(5) . . . . ? O2 Si22 C204 C203 -102.6(6) . . . . ? C221 Si22 C204 C203 139.7(6) . . . . ? C222 Si22 C204 C203 20.1(7) . . . . ? O2 Si22 C204 Pd2 -16.6(5) . . . . ? C221 Si22 C204 Pd2 -134.3(5) . . . . ? C222 Si22 C204 Pd2 106.1(5) . . . . ? C201 Pd2 C204 C203 177.1(4) . . . . ? C202 Pd2 C204 C203 170.0(4) . . . . ? Al Pd2 C204 C203 -23.9(4) . . . . ? Pd1 Pd2 C204 C203 -24.1(8) . . . . ? C203 Pd2 C204 Si22 -121.4(6) . . . . ? C201 Pd2 C204 Si22 55.7(5) . . . . ? C202 Pd2 C204 Si22 48.6(4) . . . . ? Al Pd2 C204 Si22 -145.3(3) . . . . ? Pd1 Pd2 C204 Si22 -145.5(3) . . . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 25.07 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 2.374 _refine_diff_density_min -0.494 _refine_diff_density_rms 0.134 #=================================================END data_3 _database_code_depnum_ccdc_archive 'CCDC 294433' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C75 H107 Al Ga4 N2 Pd2' _chemical_formula_weight 1555.29 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 23.511(14) _cell_length_b 13.358(3) _cell_length_c 25.139(8) _cell_angle_alpha 90.00 _cell_angle_beta 112.74(4) _cell_angle_gamma 90.00 _cell_volume 7281(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 200 _cell_measurement_theta_min 0 _cell_measurement_theta_max 25.03 _exptl_crystal_description prism _exptl_crystal_colour red _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.419 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3200 _exptl_absorpt_coefficient_mu 1.995 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.753853 _exptl_absorpt_correction_T_max 1.0 _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 'multiwire proportional' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean 'not measured' _diffrn_standards_number 'not measured' _diffrn_standards_interval_count 'not measured' _diffrn_standards_interval_time 'not measured' _diffrn_standards_decay_% 'not measured' _diffrn_reflns_number 68115 _diffrn_reflns_av_R_equivalents 0.1255 _diffrn_reflns_av_sigmaI/netI 0.2904 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 27.56 _reflns_number_total 16792 _reflns_number_gt 5600 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_cell_refinement ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_data_reduction ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.170.32 (release 06.06.2003 CrysAlis170 VC++) (compiled Jun 6 2003,13:53:32) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0323P)^2^+0.0000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 16792 _refine_ls_number_parameters 759 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.2264 _refine_ls_R_factor_gt 0.0717 _refine_ls_wR_factor_ref 0.1562 _refine_ls_wR_factor_gt 0.1173 _refine_ls_goodness_of_fit_ref 0.860 _refine_ls_restrained_S_all 0.860 _refine_ls_shift/su_max 0.006 _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 0.72196(3) 0.25329(6) 0.04295(3) 0.0198(2) Uani 1 1 d . . . Al1 Al 0.81049(14) 0.1395(2) 0.06701(12) 0.0205(7) Uani 1 1 d . . . N1 N 0.8872(4) 0.1425(6) 0.1355(3) 0.023(2) Uani 1 1 d . . . C1 C 0.9127(5) 0.0648(8) 0.1699(4) 0.029(3) Uani 1 1 d . . . Ga1 Ga 0.66423(5) 0.26578(10) 0.10215(5) 0.0299(3) Uani 1 1 d . . . Pd2 Pd 0.78252(3) 0.24773(6) -0.02355(3) 0.0201(2) Uani 1 1 d . . . Ga2 Ga 0.82533(5) 0.26829(10) -0.09619(5) 0.0341(3) Uani 1 1 d . . . N2 N 0.8055(4) -0.0055(6) 0.0693(3) 0.020(2) Uani 1 1 d . . . C2 C 0.8902(5) -0.0321(7) 0.1595(4) 0.029(3) Uani 1 1 d . . . H2A H 0.9102 -0.0801 0.1886 0.035 Uiso 1 1 calc R . . Ga3 Ga 0.66692(5) 0.21816(9) -0.06212(5) 0.0293(3) Uani 1 1 d . . . C3 C 0.8420(5) -0.0663(8) 0.1113(4) 0.026(3) Uani 1 1 d . . . Ga4 Ga 0.76530(6) 0.40978(8) 0.01936(5) 0.0301(3) Uani 1 1 d . . . C4 C 0.9712(5) 0.0804(8) 0.2227(4) 0.039(3) Uani 1 1 d . . . H4A H 1.0020 0.1140 0.2115 0.059 Uiso 1 1 calc R . . H4B H 0.9873 0.0154 0.2401 0.059 Uiso 1 1 calc R . . H4C H 0.9623 0.1218 0.2507 0.059 Uiso 1 1 calc R . . C5 C 0.8325(5) -0.1772(8) 0.1073(4) 0.039(3) Uani 1 1 d . . . H5A H 0.8216 -0.1989 0.0674 0.058 Uiso 1 1 calc R . . H5B H 0.7991 -0.1948 0.1198 0.058 Uiso 1 1 calc R . . H5C H 0.8706 -0.2107 0.1322 0.058 Uiso 1 1 calc R . . C6 C 0.9208(4) 0.2377(8) 0.1530(4) 0.023(2) Uani 1 1 d . . . C7 C 0.9161(5) 0.2911(8) 0.1973(4) 0.030(3) Uani 1 1 d . . . C8 C 0.9579(5) 0.3692(9) 0.2218(5) 0.039(3) Uani 1 1 d . . . H8A H 0.9564 0.4071 0.2532 0.047 Uiso 1 1 calc R . . C9 C 1.0020(5) 0.3892(9) 0.1986(5) 0.042(3) Uani 1 1 d . . . H9A H 1.0313 0.4406 0.2157 0.051 Uiso 1 1 calc R . . C10 C 1.0051(5) 0.3390(9) 0.1528(6) 0.049(4) Uani 1 1 d . . . H10A H 1.0351 0.3564 0.1378 0.058 Uiso 1 1 calc R . . C11 C 0.9637(4) 0.2621(8) 0.1285(4) 0.026(3) Uani 1 1 d . . . C12 C 0.8654(5) 0.2755(8) 0.2204(4) 0.028(3) Uani 1 1 d . . . H12A H 0.8417 0.2143 0.2014 0.034 Uiso 1 1 calc R . . C13 C 0.8210(5) 0.3630(9) 0.2035(5) 0.048(4) Uani 1 1 d . . . H13A H 0.8053 0.3724 0.1616 0.073 Uiso 1 1 calc R . . H13B H 0.8425 0.4238 0.2228 0.073 Uiso 1 1 calc R . . H13C H 0.7866 0.3494 0.2152 0.073 Uiso 1 1 calc R . . C14 C 0.8894(6) 0.2589(11) 0.2852(5) 0.074(5) Uani 1 1 d . . . H14A H 0.9170 0.2008 0.2955 0.111 Uiso 1 1 calc R . . H14B H 0.8547 0.2469 0.2967 0.111 Uiso 1 1 calc R . . H14C H 0.9121 0.3184 0.3051 0.111 Uiso 1 1 calc R . . C15 C 0.9669(5) 0.2053(8) 0.0792(5) 0.040(3) Uani 1 1 d . . . H15A H 0.9239 0.1811 0.0569 0.048 Uiso 1 1 calc R . . C16 C 1.0068(7) 0.1124(9) 0.0947(6) 0.075(5) Uani 1 1 d . . . H16A H 0.9955 0.0708 0.1212 0.113 Uiso 1 1 calc R . . H16B H 1.0503 0.1319 0.1132 0.113 Uiso 1 1 calc R . . H16C H 1.0006 0.0742 0.0595 0.113 Uiso 1 1 calc R . . C17 C 0.9841(6) 0.2697(10) 0.0370(5) 0.074(5) Uani 1 1 d . . . H17A H 0.9573 0.3287 0.0260 0.110 Uiso 1 1 calc R . . H17B H 0.9788 0.2303 0.0025 0.110 Uiso 1 1 calc R . . H17C H 1.0272 0.2911 0.0556 0.110 Uiso 1 1 calc R . . C18 C 0.7602(5) -0.0581(7) 0.0200(5) 0.022(2) Uani 1 1 d . . . C19 C 0.7044(5) -0.0851(8) 0.0222(4) 0.026(3) Uani 1 1 d . . . C20 C 0.6668(5) -0.1502(8) -0.0222(5) 0.036(3) Uani 1 1 d . . . H20A H 0.6287 -0.1729 -0.0217 0.044 Uiso 1 1 calc R . . C21 C 0.6843(6) -0.1810(8) -0.0656(5) 0.045(3) Uani 1 1 d . . . H21D H 0.6592 -0.2265 -0.0940 0.054 Uiso 1 1 calc R . . C22 C 0.7382(5) -0.1458(8) -0.0678(4) 0.031(3) Uani 1 1 d . . . H22A H 0.7490 -0.1643 -0.0991 0.037 Uiso 1 1 calc R . . C23 C 0.7770(5) -0.0837(8) -0.0251(4) 0.029(3) Uani 1 1 d . . . C24 C 0.6808(6) -0.0480(9) 0.0667(5) 0.046(3) Uani 1 1 d . . . H24A H 0.7116 -0.0002 0.0930 0.055 Uiso 1 1 calc R . . C25 C 0.6196(5) 0.0068(9) 0.0370(5) 0.049(4) Uani 1 1 d . . . H25A H 0.6256 0.0637 0.0151 0.073 Uiso 1 1 calc R . . H25B H 0.6048 0.0312 0.0662 0.073 Uiso 1 1 calc R . . H25C H 0.5891 -0.0392 0.0108 0.073 Uiso 1 1 calc R . . C26 C 0.6716(6) -0.1343(10) 0.1029(5) 0.060(4) Uani 1 1 d . . . H26A H 0.7110 -0.1686 0.1229 0.090 Uiso 1 1 calc R . . H26B H 0.6415 -0.1817 0.0776 0.090 Uiso 1 1 calc R . . H26C H 0.6565 -0.1076 0.1313 0.090 Uiso 1 1 calc R . . C27 C 0.8383(6) -0.0510(10) -0.0283(5) 0.046(4) Uani 1 1 d . . . H27A H 0.8503 0.0129 -0.0060 0.055 Uiso 1 1 calc R . . C28 C 0.8891(6) -0.1212(13) -0.0010(6) 0.110(7) Uani 1 1 d . . . H28A H 0.8929 -0.1350 0.0385 0.165 Uiso 1 1 calc R . . H28B H 0.9276 -0.0917 -0.0002 0.165 Uiso 1 1 calc R . . H28C H 0.8808 -0.1837 -0.0231 0.165 Uiso 1 1 calc R . . C29 C 0.8320(6) -0.0270(10) -0.0888(5) 0.059(4) Uani 1 1 d . . . H29A H 0.8720 -0.0052 -0.0884 0.088 Uiso 1 1 calc R . . H29B H 0.8017 0.0267 -0.1044 0.088 Uiso 1 1 calc R . . H29C H 0.8183 -0.0868 -0.1130 0.088 Uiso 1 1 calc R . . C100 C 0.5804(5) 0.3468(9) 0.1135(5) 0.038(3) Uani 1 1 d U . . C101 C 0.6340(5) 0.3626(9) 0.1670(5) 0.036(3) Uani 1 1 d . . . C102 C 0.6532(5) 0.2679(10) 0.1930(4) 0.043(3) Uani 1 1 d . . . C103 C 0.6115(5) 0.1935(8) 0.1593(5) 0.031(3) Uani 1 1 d U . . C104 C 0.5700(4) 0.2428(8) 0.1142(4) 0.026(2) Uani 1 1 d U . . C110 C 0.5453(6) 0.4250(10) 0.0749(5) 0.070(5) Uani 1 1 d . . . H11J H 0.5127 0.4486 0.0871 0.105 Uiso 1 1 calc R . . H11K H 0.5266 0.3985 0.0355 0.105 Uiso 1 1 calc R . . H11L H 0.5727 0.4808 0.0758 0.105 Uiso 1 1 calc R . . C111 C 0.6599(6) 0.4652(10) 0.1934(5) 0.074(5) Uani 1 1 d . . . H11M H 0.6391 0.4874 0.2184 0.111 Uiso 1 1 calc R . . H11N H 0.6528 0.5141 0.1624 0.111 Uiso 1 1 calc R . . H11O H 0.7043 0.4593 0.2161 0.111 Uiso 1 1 calc R . . C112 C 0.7049(5) 0.2502(12) 0.2533(4) 0.068(4) Uani 1 1 d . . . H11A H 0.6876 0.2557 0.2830 0.102 Uiso 1 1 calc R . . H11B H 0.7374 0.3005 0.2604 0.102 Uiso 1 1 calc R . . H11C H 0.7224 0.1832 0.2547 0.102 Uiso 1 1 calc R . . C113 C 0.6166(7) 0.0855(10) 0.1776(5) 0.072(5) Uani 1 1 d . . . H11G H 0.5910 0.0738 0.1999 0.109 Uiso 1 1 calc R . . H11H H 0.6597 0.0699 0.2015 0.109 Uiso 1 1 calc R . . H11I H 0.6024 0.0426 0.1434 0.109 Uiso 1 1 calc R . . C114 C 0.5131(5) 0.1967(9) 0.0694(4) 0.050(4) Uani 1 1 d . . . H11D H 0.4800 0.1952 0.0840 0.075 Uiso 1 1 calc R . . H11E H 0.5223 0.1283 0.0611 0.075 Uiso 1 1 calc R . . H11F H 0.4999 0.2367 0.0340 0.075 Uiso 1 1 calc R . . C200 C 0.8395(6) 0.2101(9) -0.1820(5) 0.043(3) Uani 1 1 d U . . C201 C 0.8052(6) 0.3007(11) -0.1990(5) 0.047(4) Uani 1 1 d . . . C202 C 0.8425(6) 0.3772(10) -0.1654(5) 0.040(3) Uani 1 1 d . . . C203 C 0.8992(5) 0.3360(9) -0.1297(4) 0.030(3) Uani 1 1 d . . . C204 C 0.8983(5) 0.2361(8) -0.1334(4) 0.029(3) Uani 1 1 d U . . C210 C 0.8174(6) 0.1091(10) -0.2120(5) 0.069(5) Uani 1 1 d . . . H21K H 0.8285 0.1039 -0.2457 0.103 Uiso 1 1 calc R . . H21L H 0.7725 0.1042 -0.2244 0.103 Uiso 1 1 calc R . . H21M H 0.8371 0.0546 -0.1851 0.103 Uiso 1 1 calc R . . C211 C 0.7456(6) 0.3138(12) -0.2472(5) 0.086(6) Uani 1 1 d . . . H21N H 0.7523 0.3265 -0.2827 0.129 Uiso 1 1 calc R . . H21O H 0.7238 0.3708 -0.2393 0.129 Uiso 1 1 calc R . . H21P H 0.7208 0.2530 -0.2518 0.129 Uiso 1 1 calc R . . C212 C 0.8284(6) 0.4894(9) -0.1740(5) 0.062(4) Uani 1 1 d . . . H21H H 0.8400 0.5144 -0.2051 0.093 Uiso 1 1 calc R . . H21I H 0.8518 0.5253 -0.1382 0.093 Uiso 1 1 calc R . . H21J H 0.7842 0.5004 -0.1844 0.093 Uiso 1 1 calc R . . C213 C 0.9566(6) 0.3964(9) -0.0928(5) 0.054(4) Uani 1 1 d . . . H21A H 0.9797 0.4154 -0.1164 0.081 Uiso 1 1 calc R . . H21B H 0.9828 0.3554 -0.0602 0.081 Uiso 1 1 calc R . . H21C H 0.9438 0.4568 -0.0783 0.081 Uiso 1 1 calc R . . C214 C 0.9502(6) 0.1624(9) -0.1180(5) 0.059(4) Uani 1 1 d . . . H21E H 0.9713 0.1699 -0.1446 0.089 Uiso 1 1 calc R . . H21F H 0.9338 0.0943 -0.1209 0.089 Uiso 1 1 calc R . . H21G H 0.9794 0.1749 -0.0785 0.089 Uiso 1 1 calc R . . C300 C 0.5557(5) 0.1952(10) -0.1103(4) 0.030(3) Uani 1 1 d . . . C301 C 0.5848(5) 0.1247(8) -0.1318(4) 0.026(3) Uani 1 1 d . . . C302 C 0.6168(5) 0.1752(8) -0.1602(4) 0.023(3) Uani 1 1 d . . . C303 C 0.6080(5) 0.2787(9) -0.1573(4) 0.031(3) Uani 1 1 d . . . C304 C 0.5694(5) 0.2916(9) -0.1262(4) 0.032(3) Uani 1 1 d . . . C310 C 0.5146(5) 0.1763(10) -0.0773(4) 0.053(4) Uani 1 1 d . . . H31A H 0.4718 0.1685 -0.1046 0.079 Uiso 1 1 calc R . . H31B H 0.5175 0.2331 -0.0517 0.079 Uiso 1 1 calc R . . H31C H 0.5281 0.1151 -0.0543 0.079 Uiso 1 1 calc R . . C311 C 0.5780(5) 0.0110(9) -0.1302(4) 0.047(4) Uani 1 1 d . . . H31G H 0.5411 -0.0103 -0.1630 0.071 Uiso 1 1 calc R . . H31H H 0.5741 -0.0083 -0.0942 0.071 Uiso 1 1 calc R . . H31I H 0.6144 -0.0213 -0.1324 0.071 Uiso 1 1 calc R . . C312 C 0.6558(5) 0.1280(9) -0.1897(4) 0.043(3) Uani 1 1 d . . . H31D H 0.6298 0.1137 -0.2300 0.064 Uiso 1 1 calc R . . H31E H 0.6739 0.0655 -0.1700 0.064 Uiso 1 1 calc R . . H31F H 0.6887 0.1743 -0.1881 0.064 Uiso 1 1 calc R . . C313 C 0.6324(5) 0.3603(9) -0.1838(5) 0.052(4) Uani 1 1 d . . . H31J H 0.6023 0.3747 -0.2228 0.077 Uiso 1 1 calc R . . H31K H 0.6713 0.3385 -0.1860 0.077 Uiso 1 1 calc R . . H31L H 0.6396 0.4208 -0.1601 0.077 Uiso 1 1 calc R . . C314 C 0.5465(5) 0.3868(9) -0.1123(4) 0.051(4) Uani 1 1 d . . . H31M H 0.5066 0.4033 -0.1429 0.077 Uiso 1 1 calc R . . H31N H 0.5761 0.4403 -0.1092 0.077 Uiso 1 1 calc R . . H31O H 0.5414 0.3800 -0.0755 0.077 Uiso 1 1 calc R . . C400 C 0.7576(5) 0.5684(7) 0.0634(4) 0.023(3) Uani 1 1 d . . . C401 C 0.8176(6) 0.5614(8) 0.0634(5) 0.039(3) Uani 1 1 d . . . C402 C 0.8139(5) 0.5574(8) 0.0070(5) 0.031(3) Uani 1 1 d . . . C403 C 0.7520(5) 0.5677(8) -0.0296(5) 0.029(3) Uani 1 1 d . . . C404 C 0.7172(5) 0.5734(7) 0.0059(5) 0.028(3) Uani 1 1 d . . . C410 C 0.7398(6) 0.5740(9) 0.1135(5) 0.060(4) Uani 1 1 d . . . H41J H 0.7394 0.6442 0.1247 0.090 Uiso 1 1 calc R . . H41K H 0.7696 0.5365 0.1458 0.090 Uiso 1 1 calc R . . H41L H 0.6986 0.5451 0.1032 0.090 Uiso 1 1 calc R . . C411 C 0.8773(5) 0.5546(9) 0.1165(5) 0.060(4) Uani 1 1 d . . . H41M H 0.8928 0.6221 0.1294 0.090 Uiso 1 1 calc R . . H41N H 0.9080 0.5173 0.1070 0.090 Uiso 1 1 calc R . . H41O H 0.8696 0.5198 0.1474 0.090 Uiso 1 1 calc R . . C412 C 0.8677(5) 0.5497(9) -0.0116(5) 0.054(4) Uani 1 1 d . . . H41G H 0.8827 0.6169 -0.0147 0.081 Uiso 1 1 calc R . . H41H H 0.8542 0.5162 -0.0492 0.081 Uiso 1 1 calc R . . H41I H 0.9008 0.5108 0.0169 0.081 Uiso 1 1 calc R . . C413 C 0.7287(6) 0.5715(9) -0.0947(4) 0.051(4) Uani 1 1 d . . . H41D H 0.7261 0.6414 -0.1073 0.076 Uiso 1 1 calc R . . H41E H 0.6878 0.5406 -0.1114 0.076 Uiso 1 1 calc R . . H41F H 0.7573 0.5350 -0.1075 0.076 Uiso 1 1 calc R . . C414 C 0.6487(5) 0.5838(9) -0.0141(5) 0.046(3) Uani 1 1 d . . . H41A H 0.6378 0.6549 -0.0166 0.069 Uiso 1 1 calc R . . H41B H 0.6347 0.5505 0.0134 0.069 Uiso 1 1 calc R . . H41C H 0.6289 0.5528 -0.0522 0.069 Uiso 1 1 calc R . . C500 C 1.0277(5) 0.2743(11) 0.7480(5) 0.055(4) Uani 1 1 d . . . H50B H 1.0707 0.2879 0.7623 0.066 Uiso 1 1 calc R . . C501 C 0.9892(6) 0.3319(9) 0.7644(5) 0.051(4) Uani 1 1 d . . . H50E H 1.0045 0.3891 0.7880 0.061 Uiso 1 1 calc R . . C502 C 0.9294(6) 0.3064(11) 0.7465(5) 0.053(4) Uani 1 1 d . . . H50D H 0.9031 0.3454 0.7590 0.064 Uiso 1 1 calc R . . C503 C 0.9052(6) 0.2270(12) 0.7113(5) 0.055(4) Uani 1 1 d . . . H50A H 0.8627 0.2109 0.6988 0.067 Uiso 1 1 calc R . . C504 C 0.9444(8) 0.1701(10) 0.6939(5) 0.061(4) Uani 1 1 d . . . H50F H 0.9291 0.1127 0.6703 0.073 Uiso 1 1 calc R . . C505 C 1.0029(7) 0.1955(11) 0.7100(5) 0.054(4) Uani 1 1 d . . . H50C H 1.0285 0.1592 0.6954 0.065 Uiso 1 1 calc R . . 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 0.0209(4) 0.0170(5) 0.0187(4) 0.0006(4) 0.0045(3) 0.0026(4) Al1 0.0191(18) 0.0194(18) 0.0211(17) -0.0019(14) 0.0058(14) -0.0004(14) N1 0.022(5) 0.029(6) 0.009(5) 0.006(4) -0.002(4) 0.011(4) C1 0.035(7) 0.029(7) 0.022(6) 0.000(5) 0.009(5) 0.005(6) Ga1 0.0327(7) 0.0319(8) 0.0310(7) 0.0007(6) 0.0190(6) 0.0049(6) Pd2 0.0185(4) 0.0164(5) 0.0222(4) 0.0022(4) 0.0042(3) 0.0003(4) Ga2 0.0272(7) 0.0386(9) 0.0409(8) 0.0005(7) 0.0180(6) -0.0017(7) N2 0.023(5) 0.016(5) 0.018(5) 0.001(4) 0.003(4) -0.006(4) C2 0.036(7) 0.015(6) 0.030(7) 0.004(5) 0.004(6) 0.006(5) Ga3 0.0198(7) 0.0405(8) 0.0217(6) -0.0041(6) 0.0014(5) -0.0023(6) C3 0.021(6) 0.020(6) 0.033(7) 0.004(5) 0.004(5) 0.004(5) Ga4 0.0341(8) 0.0180(6) 0.0370(8) -0.0004(6) 0.0125(6) -0.0017(6) C4 0.031(7) 0.040(8) 0.026(7) 0.006(6) -0.012(5) 0.012(6) C5 0.026(7) 0.033(7) 0.044(7) 0.012(6) -0.001(6) 0.000(6) C6 0.014(5) 0.021(7) 0.025(6) 0.008(5) -0.002(4) 0.002(5) C7 0.028(7) 0.026(7) 0.033(7) 0.007(5) 0.007(6) 0.010(5) C8 0.031(8) 0.034(8) 0.037(7) 0.000(6) -0.004(6) 0.011(6) C9 0.030(8) 0.030(8) 0.043(8) 0.004(6) -0.011(6) -0.009(6) C10 0.035(8) 0.034(8) 0.077(10) 0.011(7) 0.021(7) -0.004(6) C11 0.017(5) 0.022(7) 0.033(6) -0.002(5) 0.003(5) -0.004(5) C12 0.041(7) 0.027(7) 0.021(6) -0.001(5) 0.016(5) 0.001(6) C13 0.021(7) 0.061(10) 0.058(8) -0.010(7) 0.010(6) 0.014(7) C14 0.060(9) 0.117(14) 0.052(8) 0.007(9) 0.028(7) 0.031(10) C15 0.025(7) 0.031(7) 0.065(9) 0.002(6) 0.020(6) -0.004(6) C16 0.101(13) 0.053(10) 0.117(12) 0.014(9) 0.091(11) 0.017(9) C17 0.110(13) 0.072(11) 0.083(10) 0.013(8) 0.085(10) -0.009(10) C18 0.016(6) 0.006(5) 0.043(7) 0.007(5) 0.011(5) 0.001(5) C19 0.024(7) 0.022(7) 0.039(7) -0.001(5) 0.022(6) 0.006(5) C20 0.027(7) 0.020(7) 0.058(9) -0.010(6) 0.011(6) -0.009(5) C21 0.054(9) 0.029(8) 0.037(8) -0.015(6) 0.002(7) -0.008(7) C22 0.026(7) 0.032(7) 0.031(7) -0.010(5) 0.006(5) -0.008(6) C23 0.025(7) 0.025(7) 0.032(7) 0.009(6) 0.007(6) 0.004(6) C24 0.042(9) 0.040(8) 0.062(9) 0.002(7) 0.028(7) -0.005(7) C25 0.035(8) 0.037(8) 0.068(9) 0.005(7) 0.014(7) 0.010(6) C26 0.068(11) 0.075(11) 0.052(9) 0.011(8) 0.039(8) 0.023(8) C27 0.048(9) 0.057(10) 0.040(8) -0.002(7) 0.025(7) -0.004(7) C28 0.043(10) 0.20(2) 0.091(12) 0.086(13) 0.034(9) 0.048(12) C29 0.068(11) 0.072(11) 0.056(9) 0.008(7) 0.046(8) 0.015(8) C100 0.038(3) 0.039(3) 0.038(3) -0.0006(10) 0.0154(15) 0.0007(10) C101 0.028(7) 0.047(9) 0.045(8) -0.012(6) 0.029(6) 0.008(6) C102 0.039(7) 0.071(10) 0.026(6) -0.013(7) 0.019(6) 0.008(7) C103 0.032(3) 0.032(3) 0.031(3) 0.0001(10) 0.0128(14) -0.0007(10) C104 0.026(3) 0.027(3) 0.027(3) 0.0001(10) 0.0111(13) 0.0002(10) C110 0.074(11) 0.061(10) 0.098(11) 0.030(9) 0.057(9) 0.041(9) C111 0.088(12) 0.079(12) 0.083(11) -0.051(9) 0.064(10) -0.034(9) C112 0.043(8) 0.140(14) 0.018(6) 0.012(9) 0.008(6) -0.017(10) C113 0.108(14) 0.078(11) 0.048(9) 0.027(8) 0.048(9) 0.016(10) C114 0.043(8) 0.068(10) 0.041(8) -0.002(7) 0.020(6) 0.001(7) C200 0.043(3) 0.043(3) 0.042(3) -0.0001(10) 0.0168(15) -0.0001(10) C201 0.042(8) 0.085(11) 0.027(7) 0.009(7) 0.026(6) -0.002(8) C202 0.036(8) 0.051(9) 0.046(8) 0.010(7) 0.028(7) 0.004(7) C203 0.021(7) 0.053(8) 0.020(6) -0.004(6) 0.011(5) -0.003(6) C204 0.028(3) 0.028(3) 0.029(3) 0.0014(10) 0.0095(13) -0.0003(10) C210 0.092(12) 0.075(11) 0.061(9) -0.016(8) 0.054(9) -0.046(9) C211 0.053(10) 0.164(17) 0.033(8) 0.050(9) 0.010(7) 0.008(10) C212 0.087(12) 0.049(9) 0.059(9) 0.024(7) 0.037(8) 0.030(8) C213 0.061(10) 0.046(9) 0.066(9) 0.009(7) 0.037(8) -0.008(7) C214 0.077(11) 0.047(9) 0.063(9) -0.015(7) 0.039(8) -0.001(8) C300 0.021(7) 0.056(9) 0.008(6) 0.000(6) 0.001(5) 0.006(6) C301 0.024(7) 0.025(7) 0.016(6) 0.006(5) -0.007(5) 0.003(5) C302 0.023(6) 0.035(7) 0.006(6) -0.003(5) 0.001(5) -0.009(5) C303 0.027(7) 0.044(8) 0.010(6) 0.000(5) -0.005(5) -0.013(6) C304 0.017(6) 0.046(8) 0.020(6) -0.010(6) -0.007(5) 0.011(6) C310 0.034(8) 0.086(11) 0.028(7) 0.002(7) 0.001(6) -0.006(7) C311 0.039(8) 0.054(9) 0.039(8) 0.004(6) 0.004(6) -0.002(7) C312 0.032(8) 0.064(9) 0.023(7) -0.008(6) 0.001(6) -0.004(7) C313 0.031(8) 0.053(9) 0.051(8) 0.005(7) -0.006(7) -0.008(7) C314 0.050(9) 0.042(9) 0.035(7) -0.017(6) -0.012(6) -0.001(7) C400 0.032(7) 0.021(7) 0.016(6) -0.004(5) 0.007(5) -0.006(5) C401 0.038(8) 0.023(7) 0.054(9) 0.002(6) 0.015(7) 0.006(6) C402 0.024(7) 0.014(6) 0.051(8) -0.004(6) 0.012(6) -0.006(5) C403 0.027(7) 0.019(6) 0.028(7) -0.002(5) -0.003(6) -0.003(5) C404 0.020(7) 0.011(6) 0.046(8) -0.005(5) 0.004(6) 0.002(5) C410 0.083(11) 0.046(9) 0.053(9) -0.009(7) 0.029(8) 0.020(8) C411 0.039(9) 0.050(9) 0.065(9) 0.006(7) -0.007(8) 0.001(7) C412 0.034(9) 0.052(9) 0.059(9) 0.009(7) -0.001(7) -0.003(7) C413 0.053(9) 0.040(9) 0.051(9) 0.004(7) 0.010(7) -0.001(7) C414 0.027(7) 0.041(8) 0.062(8) 0.012(7) 0.010(6) 0.022(6) C500 0.013(6) 0.082(12) 0.064(9) 0.017(8) 0.009(6) -0.021(7) C501 0.048(10) 0.025(7) 0.064(10) -0.001(7) 0.004(8) -0.003(7) C502 0.045(9) 0.087(12) 0.028(8) 0.004(7) 0.016(7) 0.032(8) C503 0.026(7) 0.099(13) 0.039(8) 0.003(8) 0.010(6) -0.017(8) C504 0.087(13) 0.050(10) 0.028(8) -0.016(6) 0.004(8) -0.004(9) C505 0.049(10) 0.089(12) 0.032(8) -0.007(8) 0.024(7) 0.027(9) _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 Ga1 2.3763(17) . ? Pd1 Al1 2.457(3) . ? Pd1 Ga4 2.4954(15) . ? Pd1 Ga3 2.4956(17) . ? Pd1 Pd2 2.5821(15) . ? Al1 N2 1.943(8) . ? Al1 N1 1.954(8) . ? Al1 Pd2 2.559(3) . ? N1 C1 1.336(12) . ? N1 C6 1.471(12) . ? C1 C2 1.384(13) . ? C1 C4 1.512(12) . ? Ga1 C100 2.361(12) . ? Ga1 C104 2.368(10) . ? Ga1 C101 2.393(10) . ? Ga1 C102 2.396(10) . ? Ga1 C103 2.432(11) . ? Pd2 Ga2 2.4175(17) . ? Pd2 Ga4 2.5202(15) . ? Pd2 Ga3 2.539(2) . ? Ga2 C204 2.291(11) . ? Ga2 C203 2.382(11) . ? Ga2 C202 2.419(11) . ? Ga2 C200 2.435(12) . ? Ga2 C201 2.479(11) . ? N2 C3 1.344(11) . ? N2 C18 1.464(12) . ? C2 C3 1.378(13) . ? Ga3 C302 2.356(9) . ? Ga3 C303 2.395(10) . ? Ga3 C301 2.396(10) . ? Ga3 C300 2.440(11) . ? Ga3 C304 2.442(10) . ? C3 C5 1.496(13) . ? Ga4 C402 2.358(11) . ? Ga4 C403 2.401(10) . ? Ga4 C401 2.405(12) . ? Ga4 C404 2.425(10) . ? Ga4 C400 2.428(10) . ? C6 C7 1.361(13) . ? C6 C11 1.410(13) . ? C7 C8 1.403(15) . ? C7 C12 1.528(14) . ? C8 C9 1.398(15) . ? C9 C10 1.357(15) . ? C10 C11 1.384(14) . ? C11 C15 1.479(14) . ? C12 C13 1.514(13) . ? C12 C14 1.520(13) . ? C15 C16 1.514(15) . ? C15 C17 1.538(14) . ? C18 C23 1.380(13) . ? C18 C19 1.384(13) . ? C19 C20 1.422(13) . ? C19 C24 1.510(14) . ? C20 C21 1.370(14) . ? C21 C22 1.373(15) . ? C22 C23 1.383(13) . ? C23 C27 1.537(15) . ? C24 C25 1.528(15) . ? C24 C26 1.534(15) . ? C27 C28 1.464(16) . ? C27 C29 1.504(13) . ? C100 C104 1.411(14) . ? C100 C110 1.449(14) . ? C100 C101 1.460(14) . ? C101 C102 1.415(15) . ? C101 C111 1.541(15) . ? C102 C103 1.423(15) . ? C102 C112 1.551(14) . ? C103 C104 1.347(13) . ? C103 C113 1.505(15) . ? C104 C114 1.508(13) . ? C200 C201 1.426(16) . ? C200 C204 1.489(14) . ? C200 C210 1.535(15) . ? C201 C202 1.398(16) . ? C201 C211 1.467(15) . ? C202 C203 1.399(14) . ? C202 C212 1.533(15) . ? C203 C204 1.338(14) . ? C203 C213 1.536(14) . ? C204 C214 1.496(15) . ? C300 C301 1.390(14) . ? C300 C304 1.422(15) . ? C300 C310 1.516(14) . ? C301 C302 1.397(14) . ? C301 C311 1.529(14) . ? C302 C303 1.404(14) . ? C302 C312 1.521(14) . ? C303 C304 1.418(14) . ? C303 C313 1.504(14) . ? C304 C314 1.475(14) . ? C400 C404 1.390(13) . ? C400 C401 1.412(15) . ? C400 C410 1.476(13) . ? C401 C402 1.387(14) . ? C401 C411 1.521(14) . ? C402 C403 1.396(14) . ? C402 C412 1.513(15) . ? C403 C404 1.427(14) . ? C403 C413 1.512(13) . ? C404 C414 1.495(14) . ? C500 C501 1.368(16) . ? C500 C505 1.389(17) . ? C501 C502 1.344(16) . ? C502 C503 1.358(17) . ? C503 C504 1.390(17) . ? C504 C505 1.318(17) . ? 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 Ga1 Pd1 Al1 121.59(9) . . ? Ga1 Pd1 Ga4 118.33(6) . . ? Al1 Pd1 Ga4 101.06(9) . . ? Ga1 Pd1 Ga3 119.21(6) . . ? Al1 Pd1 Ga3 100.81(8) . . ? Ga4 Pd1 Ga3 89.91(5) . . ? Ga1 Pd1 Pd2 177.30(5) . . ? Al1 Pd1 Pd2 60.98(8) . . ? Ga4 Pd1 Pd2 59.49(4) . . ? Ga3 Pd1 Pd2 59.97(5) . . ? N2 Al1 N1 92.3(4) . . ? N2 Al1 Pd1 124.7(3) . . ? N1 Al1 Pd1 127.6(3) . . ? N2 Al1 Pd2 126.3(3) . . ? N1 Al1 Pd2 127.2(3) . . ? Pd1 Al1 Pd2 61.93(8) . . ? C1 N1 C6 115.0(8) . . ? C1 N1 Al1 125.8(8) . . ? C6 N1 Al1 119.1(6) . . ? N1 C1 C2 124.1(10) . . ? N1 C1 C4 119.3(10) . . ? C2 C1 C4 116.5(9) . . ? C100 Ga1 C104 34.7(3) . . ? C100 Ga1 Pd1 144.5(3) . . ? C104 Ga1 Pd1 149.3(2) . . ? C100 Ga1 C101 35.8(3) . . ? C104 Ga1 C101 56.3(4) . . ? Pd1 Ga1 C101 148.9(3) . . ? C100 Ga1 C102 58.4(4) . . ? C104 Ga1 C102 55.2(3) . . ? Pd1 Ga1 C102 153.6(3) . . ? C101 Ga1 C102 34.4(4) . . ? C100 Ga1 C103 58.0(4) . . ? C104 Ga1 C103 32.6(3) . . ? Pd1 Ga1 C103 152.6(3) . . ? C101 Ga1 C103 57.2(4) . . ? C102 Ga1 C103 34.3(4) . . ? Ga2 Pd2 Ga4 114.11(5) . . ? Ga2 Pd2 Ga3 115.21(6) . . ? Ga4 Pd2 Ga3 88.38(5) . . ? Ga2 Pd2 Al1 134.22(8) . . ? Ga4 Pd2 Al1 97.65(8) . . ? Ga3 Pd2 Al1 96.94(9) . . ? Ga2 Pd2 Pd1 168.68(5) . . ? Ga4 Pd2 Pd1 58.54(4) . . ? Ga3 Pd2 Pd1 58.33(5) . . ? Al1 Pd2 Pd1 57.09(8) . . ? C204 Ga2 C203 33.2(3) . . ? C204 Ga2 Pd2 152.1(3) . . ? C203 Ga2 Pd2 152.1(2) . . ? C204 Ga2 C202 57.2(4) . . ? C203 Ga2 C202 33.9(3) . . ? Pd2 Ga2 C202 147.8(3) . . ? C204 Ga2 C200 36.6(3) . . ? C203 Ga2 C200 55.9(4) . . ? Pd2 Ga2 C200 150.8(3) . . ? C202 Ga2 C200 55.7(4) . . ? C204 Ga2 C201 58.5(4) . . ? C203 Ga2 C201 55.7(4) . . ? Pd2 Ga2 C201 147.2(3) . . ? C202 Ga2 C201 33.1(4) . . ? C200 Ga2 C201 33.7(4) . . ? C3 N2 C18 114.2(8) . . ? C3 N2 Al1 126.7(7) . . ? C18 N2 Al1 119.0(6) . . ? C3 C2 C1 126.9(10) . . ? C302 Ga3 C303 34.4(3) . . ? C302 Ga3 C301 34.2(3) . . ? C303 Ga3 C301 56.9(3) . . ? C302 Ga3 C300 56.2(4) . . ? C303 Ga3 C300 56.7(4) . . ? C301 Ga3 C300 33.4(3) . . ? C302 Ga3 C304 56.3(4) . . ? C303 Ga3 C304 34.1(3) . . ? C301 Ga3 C304 56.0(4) . . ? C300 Ga3 C304 33.9(3) . . ? C302 Ga3 Pd1 176.7(3) . . ? C303 Ga3 Pd1 149.0(3) . . ? C301 Ga3 Pd1 144.4(3) . . ? C300 Ga3 Pd1 124.5(2) . . ? C304 Ga3 Pd1 126.4(3) . . ? C302 Ga3 Pd2 117.8(3) . . ? C303 Ga3 Pd2 116.7(3) . . ? C301 Ga3 Pd2 143.3(3) . . ? C300 Ga3 Pd2 173.2(2) . . ? C304 Ga3 Pd2 141.6(3) . . ? Pd1 Ga3 Pd2 61.71(5) . . ? N2 C3 C2 123.2(9) . . ? N2 C3 C5 120.8(9) . . ? C2 C3 C5 115.9(9) . . ? C402 Ga4 C403 34.1(3) . . ? C402 Ga4 C401 33.8(3) . . ? C403 Ga4 C401 55.8(4) . . ? C402 Ga4 C404 56.7(4) . . ? C403 Ga4 C404 34.4(3) . . ? C401 Ga4 C404 55.5(4) . . ? C402 Ga4 C400 57.0(4) . . ? C403 Ga4 C400 56.6(3) . . ? C401 Ga4 C400 34.0(3) . . ? C404 Ga4 C400 33.3(3) . . ? C402 Ga4 Pd1 174.1(3) . . ? C403 Ga4 Pd1 150.9(3) . . ? C401 Ga4 Pd1 141.2(3) . . ? C404 Ga4 Pd1 125.2(3) . . ? C400 Ga4 Pd1 120.9(3) . . ? C402 Ga4 Pd2 119.7(3) . . ? C403 Ga4 Pd2 123.1(3) . . ? C401 Ga4 Pd2 141.5(3) . . ? C404 Ga4 Pd2 149.1(3) . . ? C400 Ga4 Pd2 175.4(3) . . ? Pd1 Ga4 Pd2 61.97(4) . . ? C7 C6 C11 122.2(10) . . ? C7 C6 N1 119.7(9) . . ? C11 C6 N1 117.5(9) . . ? C6 C7 C8 119.1(11) . . ? C6 C7 C12 124.1(10) . . ? C8 C7 C12 116.8(10) . . ? C9 C8 C7 117.6(11) . . ? C10 C9 C8 123.5(11) . . ? C9 C10 C11 118.8(12) . . ? C10 C11 C6 118.6(11) . . ? C10 C11 C15 119.8(11) . . ? C6 C11 C15 121.5(10) . . ? C13 C12 C14 110.0(9) . . ? C13 C12 C7 110.0(9) . . ? C14 C12 C7 114.0(9) . . ? C11 C15 C16 115.7(10) . . ? C11 C15 C17 113.7(10) . . ? C16 C15 C17 109.4(10) . . ? C23 C18 C19 123.1(10) . . ? C23 C18 N2 118.0(10) . . ? C19 C18 N2 118.8(10) . . ? C18 C19 C20 116.1(10) . . ? C18 C19 C24 124.7(10) . . ? C20 C19 C24 119.2(10) . . ? C21 C20 C19 121.4(11) . . ? C20 C21 C22 119.7(10) . . ? C21 C22 C23 121.2(11) . . ? C18 C23 C22 118.2(11) . . ? C18 C23 C27 122.9(10) . . ? C22 C23 C27 118.8(10) . . ? C19 C24 C25 110.0(10) . . ? C19 C24 C26 111.6(10) . . ? C25 C24 C26 109.1(10) . . ? C28 C27 C29 110.7(11) . . ? C28 C27 C23 113.9(11) . . ? C29 C27 C23 112.7(10) . . ? C104 C100 C110 131.4(11) . . ? C104 C100 C101 102.9(10) . . ? C110 C100 C101 125.4(12) . . ? C104 C100 Ga1 72.9(6) . . ? C110 C100 Ga1 122.3(8) . . ? C101 C100 Ga1 73.3(6) . . ? C102 C101 C100 107.7(10) . . ? C102 C101 C111 126.4(11) . . ? C100 C101 C111 125.5(11) . . ? C102 C101 Ga1 72.9(6) . . ? C100 C101 Ga1 70.9(6) . . ? C111 C101 Ga1 127.0(8) . . ? C101 C102 C103 109.0(10) . . ? C101 C102 C112 125.3(11) . . ? C103 C102 C112 125.1(12) . . ? C101 C102 Ga1 72.7(6) . . ? C103 C102 Ga1 74.3(6) . . ? C112 C102 Ga1 126.7(7) . . ? C104 C103 C102 105.6(10) . . ? C104 C103 C113 132.2(11) . . ? C102 C103 C113 122.2(11) . . ? C104 C103 Ga1 71.1(6) . . ? C102 C103 Ga1 71.5(6) . . ? C113 C103 Ga1 124.2(8) . . ? C103 C104 C100 114.8(10) . . ? C103 C104 C114 125.0(11) . . ? C100 C104 C114 120.1(9) . . ? C103 C104 Ga1 76.3(6) . . ? C100 C104 Ga1 72.4(6) . . ? C114 C104 Ga1 124.2(7) . . ? C201 C200 C204 106.6(10) . . ? C201 C200 C210 123.7(11) . . ? C204 C200 C210 129.7(11) . . ? C201 C200 Ga2 74.8(7) . . ? C204 C200 Ga2 66.5(6) . . ? C210 C200 Ga2 125.4(8) . . ? C202 C201 C200 106.9(11) . . ? C202 C201 C211 126.0(13) . . ? C200 C201 C211 126.7(13) . . ? C202 C201 Ga2 71.1(6) . . ? C200 C201 Ga2 71.5(6) . . ? C211 C201 Ga2 128.2(8) . . ? C201 C202 C203 108.7(12) . . ? C201 C202 C212 125.3(12) . . ? C203 C202 C212 125.2(12) . . ? C201 C202 Ga2 75.8(7) . . ? C203 C202 Ga2 71.6(6) . . ? C212 C202 Ga2 127.1(8) . . ? C204 C203 C202 111.2(10) . . ? C204 C203 C213 123.5(10) . . ? C202 C203 C213 125.2(11) . . ? C204 C203 Ga2 69.7(7) . . ? C202 C203 Ga2 74.5(7) . . ? C213 C203 Ga2 125.2(7) . . ? C203 C204 C200 106.0(9) . . ? C203 C204 C214 130.4(11) . . ? C200 C204 C214 117.7(10) . . ? C203 C204 Ga2 77.1(7) . . ? C200 C204 Ga2 77.0(6) . . ? C214 C204 Ga2 133.0(8) . . ? C301 C300 C304 107.8(9) . . ? C301 C300 C310 127.7(12) . . ? C304 C300 C310 124.5(11) . . ? C301 C300 Ga3 71.6(6) . . ? C304 C300 Ga3 73.1(6) . . ? C310 C300 Ga3 122.4(7) . . ? C300 C301 C302 108.3(10) . . ? C300 C301 C311 126.2(11) . . ? C302 C301 C311 125.1(11) . . ? C300 C301 Ga3 75.0(6) . . ? C302 C301 Ga3 71.3(6) . . ? C311 C301 Ga3 124.2(7) . . ? C301 C302 C303 109.2(10) . . ? C301 C302 C312 126.5(10) . . ? C303 C302 C312 124.3(10) . . ? C301 C302 Ga3 74.5(6) . . ? C303 C302 Ga3 74.3(6) . . ? C312 C302 Ga3 117.4(7) . . ? C302 C303 C304 106.7(10) . . ? C302 C303 C313 126.9(11) . . ? C304 C303 C313 126.3(12) . . ? C302 C303 Ga3 71.3(6) . . ? C304 C303 Ga3 74.8(6) . . ? C313 C303 Ga3 121.0(7) . . ? C303 C304 C300 107.9(10) . . ? C303 C304 C314 127.3(12) . . ? C300 C304 C314 124.8(11) . . ? C303 C304 Ga3 71.1(6) . . ? C300 C304 Ga3 73.0(6) . . ? C314 C304 Ga3 121.7(7) . . ? C404 C400 C401 106.6(10) . . ? C404 C400 C410 125.3(11) . . ? C401 C400 C410 128.0(11) . . ? C404 C400 Ga4 73.2(6) . . ? C401 C400 Ga4 72.1(7) . . ? C410 C400 Ga4 122.0(7) . . ? C402 C401 C400 109.5(11) . . ? C402 C401 C411 124.5(12) . . ? C400 C401 C411 126.0(11) . . ? C402 C401 Ga4 71.2(6) . . ? C400 C401 Ga4 73.9(7) . . ? C411 C401 Ga4 119.2(7) . . ? C401 C402 C403 107.9(11) . . ? C401 C402 C412 126.1(11) . . ? C403 C402 C412 125.9(11) . . ? C401 C402 Ga4 74.9(7) . . ? C403 C402 Ga4 74.7(6) . . ? C412 C402 Ga4 119.3(8) . . ? C402 C403 C404 107.2(10) . . ? C402 C403 C413 124.4(11) . . ? C404 C403 C413 128.3(10) . . ? C402 C403 Ga4 71.2(6) . . ? C404 C403 Ga4 73.7(6) . . ? C413 C403 Ga4 120.3(7) . . ? C400 C404 C403 108.6(10) . . ? C400 C404 C414 124.7(11) . . ? C403 C404 C414 126.7(10) . . ? C400 C404 Ga4 73.5(6) . . ? C403 C404 Ga4 71.9(6) . . ? C414 C404 Ga4 120.9(7) . . ? C501 C500 C505 118.8(11) . . ? C502 C501 C500 119.1(12) . . ? C501 C502 C503 122.4(12) . . ? C502 C503 C504 118.2(12) . . ? C505 C504 C503 120.1(13) . . ? C504 C505 C500 121.2(12) . . ? 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 Ga1 Pd1 Al1 N2 64.4(3) . . . . ? Ga4 Pd1 Al1 N2 -162.1(3) . . . . ? Ga3 Pd1 Al1 N2 -70.1(3) . . . . ? Pd2 Pd1 Al1 N2 -116.6(3) . . . . ? Ga1 Pd1 Al1 N1 -62.0(4) . . . . ? Ga4 Pd1 Al1 N1 71.5(4) . . . . ? Ga3 Pd1 Al1 N1 163.5(3) . . . . ? Pd2 Pd1 Al1 N1 117.0(4) . . . . ? Ga1 Pd1 Al1 Pd2 -179.03(6) . . . . ? Ga4 Pd1 Al1 Pd2 -45.56(6) . . . . ? Ga3 Pd1 Al1 Pd2 46.48(6) . . . . ? N2 Al1 N1 C1 -9.0(9) . . . . ? Pd1 Al1 N1 C1 129.5(8) . . . . ? Pd2 Al1 N1 C1 -149.7(7) . . . . ? N2 Al1 N1 C6 172.3(7) . . . . ? Pd1 Al1 N1 C6 -49.1(8) . . . . ? Pd2 Al1 N1 C6 31.6(8) . . . . ? C6 N1 C1 C2 -176.6(10) . . . . ? Al1 N1 C1 C2 4.7(15) . . . . ? C6 N1 C1 C4 1.0(14) . . . . ? Al1 N1 C1 C4 -177.7(7) . . . . ? Al1 Pd1 Ga1 C100 179.4(5) . . . . ? Ga4 Pd1 Ga1 C100 53.5(5) . . . . ? Ga3 Pd1 Ga1 C100 -54.0(5) . . . . ? Pd2 Pd1 Ga1 C100 17.7(13) . . . . ? Al1 Pd1 Ga1 C104 -114.9(5) . . . . ? Ga4 Pd1 Ga1 C104 119.1(5) . . . . ? Ga3 Pd1 Ga1 C104 11.7(5) . . . . ? Pd2 Pd1 Ga1 C104 83.3(12) . . . . ? Al1 Pd1 Ga1 C101 111.9(6) . . . . ? Ga4 Pd1 Ga1 C101 -14.1(6) . . . . ? Ga3 Pd1 Ga1 C101 -121.5(5) . . . . ? Pd2 Pd1 Ga1 C101 -49.9(13) . . . . ? Al1 Pd1 Ga1 C102 36.6(8) . . . . ? Ga4 Pd1 Ga1 C102 -89.4(8) . . . . ? Ga3 Pd1 Ga1 C102 163.2(8) . . . . ? Pd2 Pd1 Ga1 C102 -125.2(13) . . . . ? Al1 Pd1 Ga1 C103 -44.7(6) . . . . ? Ga4 Pd1 Ga1 C103 -170.7(6) . . . . ? Ga3 Pd1 Ga1 C103 81.9(6) . . . . ? Pd2 Pd1 Ga1 C103 153.5(11) . . . . ? N2 Al1 Pd2 Ga2 -66.5(4) . . . . ? N1 Al1 Pd2 Ga2 61.7(4) . . . . ? Pd1 Al1 Pd2 Ga2 179.31(7) . . . . ? N2 Al1 Pd2 Ga4 158.6(3) . . . . ? N1 Al1 Pd2 Ga4 -73.2(3) . . . . ? Pd1 Al1 Pd2 Ga4 44.43(6) . . . . ? N2 Al1 Pd2 Ga3 69.3(4) . . . . ? N1 Al1 Pd2 Ga3 -162.5(3) . . . . ? Pd1 Al1 Pd2 Ga3 -44.86(6) . . . . ? N2 Al1 Pd2 Pd1 114.1(4) . . . . ? N1 Al1 Pd2 Pd1 -117.6(3) . . . . ? Ga1 Pd1 Pd2 Ga2 -15.2(12) . . . . ? Al1 Pd1 Pd2 Ga2 -177.5(3) . . . . ? Ga4 Pd1 Pd2 Ga2 -51.9(3) . . . . ? Ga3 Pd1 Pd2 Ga2 57.9(3) . . . . ? Ga1 Pd1 Pd2 Ga4 36.7(11) . . . . ? Al1 Pd1 Pd2 Ga4 -125.57(9) . . . . ? Ga3 Pd1 Pd2 Ga4 109.78(5) . . . . ? Ga1 Pd1 Pd2 Ga3 -73.1(11) . . . . ? Al1 Pd1 Pd2 Ga3 124.64(9) . . . . ? Ga4 Pd1 Pd2 Ga3 -109.78(5) . . . . ? Ga1 Pd1 Pd2 Al1 162.3(11) . . . . ? Ga4 Pd1 Pd2 Al1 125.57(9) . . . . ? Ga3 Pd1 Pd2 Al1 -124.64(9) . . . . ? Ga4 Pd2 Ga2 C204 125.0(6) . . . . ? Ga3 Pd2 Ga2 C204 -134.8(6) . . . . ? Al1 Pd2 Ga2 C204 -4.7(6) . . . . ? Pd1 Pd2 Ga2 C204 172.4(6) . . . . ? Ga4 Pd2 Ga2 C203 49.8(6) . . . . ? Ga3 Pd2 Ga2 C203 149.9(6) . . . . ? Al1 Pd2 Ga2 C203 -79.9(6) . . . . ? Pd1 Pd2 Ga2 C203 97.1(7) . . . . ? Ga4 Pd2 Ga2 C202 -20.8(6) . . . . ? Ga3 Pd2 Ga2 C202 79.3(6) . . . . ? Al1 Pd2 Ga2 C202 -150.5(6) . . . . ? Pd1 Pd2 Ga2 C202 26.5(7) . . . . ? Ga4 Pd2 Ga2 C200 -153.0(6) . . . . ? Ga3 Pd2 Ga2 C200 -52.9(6) . . . . ? Al1 Pd2 Ga2 C200 77.3(6) . . . . ? Pd1 Pd2 Ga2 C200 -105.7(7) . . . . ? Ga4 Pd2 Ga2 C201 -84.9(6) . . . . ? Ga3 Pd2 Ga2 C201 15.3(6) . . . . ? Al1 Pd2 Ga2 C201 145.4(6) . . . . ? Pd1 Pd2 Ga2 C201 -37.5(7) . . . . ? N1 Al1 N2 C3 7.4(9) . . . . ? Pd1 Al1 N2 C3 -132.9(8) . . . . ? Pd2 Al1 N2 C3 148.7(7) . . . . ? N1 Al1 N2 C18 -169.2(7) . . . . ? Pd1 Al1 N2 C18 50.5(8) . . . . ? Pd2 Al1 N2 C18 -27.9(9) . . . . ? N1 C1 C2 C3 5.2(19) . . . . ? C4 C1 C2 C3 -172.5(10) . . . . ? Ga1 Pd1 Ga3 C302 -101(5) . . . . ? Al1 Pd1 Ga3 C302 35(5) . . . . ? Ga4 Pd1 Ga3 C302 136(5) . . . . ? Pd2 Pd1 Ga3 C302 82(5) . . . . ? Ga1 Pd1 Ga3 C303 81.5(5) . . . . ? Al1 Pd1 Ga3 C303 -142.6(5) . . . . ? Ga4 Pd1 Ga3 C303 -41.3(5) . . . . ? Pd2 Pd1 Ga3 C303 -95.5(5) . . . . ? Ga1 Pd1 Ga3 C301 -38.7(5) . . . . ? Al1 Pd1 Ga3 C301 97.2(5) . . . . ? Ga4 Pd1 Ga3 C301 -161.5(5) . . . . ? Pd2 Pd1 Ga3 C301 144.3(5) . . . . ? Ga1 Pd1 Ga3 C300 0.1(4) . . . . ? Al1 Pd1 Ga3 C300 136.0(4) . . . . ? Ga4 Pd1 Ga3 C300 -122.8(4) . . . . ? Pd2 Pd1 Ga3 C300 -177.0(4) . . . . ? Ga1 Pd1 Ga3 C304 41.9(4) . . . . ? Al1 Pd1 Ga3 C304 177.8(4) . . . . ? Ga4 Pd1 Ga3 C304 -80.9(4) . . . . ? Pd2 Pd1 Ga3 C304 -135.1(4) . . . . ? Ga1 Pd1 Ga3 Pd2 177.04(6) . . . . ? Al1 Pd1 Ga3 Pd2 -47.09(8) . . . . ? Ga4 Pd1 Ga3 Pd2 54.16(4) . . . . ? Ga2 Pd2 Ga3 C302 14.3(3) . . . . ? Ga4 Pd2 Ga3 C302 130.3(3) . . . . ? Al1 Pd2 Ga3 C302 -132.2(3) . . . . ? Pd1 Pd2 Ga3 C302 -176.3(3) . . . . ? Ga2 Pd2 Ga3 C303 -24.5(3) . . . . ? Ga4 Pd2 Ga3 C303 91.5(3) . . . . ? Al1 Pd2 Ga3 C303 -171.0(3) . . . . ? Pd1 Pd2 Ga3 C303 144.9(3) . . . . ? Ga2 Pd2 Ga3 C301 45.2(4) . . . . ? Ga4 Pd2 Ga3 C301 161.2(4) . . . . ? Al1 Pd2 Ga3 C301 -101.3(4) . . . . ? Pd1 Pd2 Ga3 C301 -145.4(4) . . . . ? Ga2 Pd2 Ga3 C300 -11(3) . . . . ? Ga4 Pd2 Ga3 C300 105(3) . . . . ? Al1 Pd2 Ga3 C300 -158(3) . . . . ? Pd1 Pd2 Ga3 C300 158(3) . . . . ? Ga2 Pd2 Ga3 C304 -55.5(4) . . . . ? Ga4 Pd2 Ga3 C304 60.5(4) . . . . ? Al1 Pd2 Ga3 C304 158.0(4) . . . . ? Pd1 Pd2 Ga3 C304 113.9(4) . . . . ? Ga2 Pd2 Ga3 Pd1 -169.41(6) . . . . ? Ga4 Pd2 Ga3 Pd1 -53.42(4) . . . . ? Al1 Pd2 Ga3 Pd1 44.09(7) . . . . ? C18 N2 C3 C2 175.4(10) . . . . ? Al1 N2 C3 C2 -1.3(15) . . . . ? C18 N2 C3 C5 -3.6(14) . . . . ? Al1 N2 C3 C5 179.7(8) . . . . ? C1 C2 C3 N2 -7.0(18) . . . . ? C1 C2 C3 C5 172.1(11) . . . . ? Ga1 Pd1 Ga4 C402 74(3) . . . . ? Al1 Pd1 Ga4 C402 -62(3) . . . . ? Ga3 Pd1 Ga4 C402 -163(3) . . . . ? Pd2 Pd1 Ga4 C402 -108(3) . . . . ? Ga1 Pd1 Ga4 C403 -69.8(6) . . . . ? Al1 Pd1 Ga4 C403 154.8(6) . . . . ? Ga3 Pd1 Ga4 C403 53.8(6) . . . . ? Pd2 Pd1 Ga4 C403 108.4(6) . . . . ? Ga1 Pd1 Ga4 C401 43.1(5) . . . . ? Al1 Pd1 Ga4 C401 -92.3(5) . . . . ? Ga3 Pd1 Ga4 C401 166.7(5) . . . . ? Pd2 Pd1 Ga4 C401 -138.7(5) . . . . ? Ga1 Pd1 Ga4 C404 -33.6(3) . . . . ? Al1 Pd1 Ga4 C404 -169.0(3) . . . . ? Ga3 Pd1 Ga4 C404 90.0(3) . . . . ? Pd2 Pd1 Ga4 C404 144.5(3) . . . . ? Ga1 Pd1 Ga4 C400 6.0(3) . . . . ? Al1 Pd1 Ga4 C400 -129.4(3) . . . . ? Ga3 Pd1 Ga4 C400 129.6(3) . . . . ? Pd2 Pd1 Ga4 C400 -175.8(3) . . . . ? Ga1 Pd1 Ga4 Pd2 -178.17(5) . . . . ? Al1 Pd1 Ga4 Pd2 46.45(8) . . . . ? Ga3 Pd1 Ga4 Pd2 -54.55(5) . . . . ? Ga2 Pd2 Ga4 C402 -16.3(3) . . . . ? Ga3 Pd2 Ga4 C402 -133.3(3) . . . . ? Al1 Pd2 Ga4 C402 129.9(3) . . . . ? Pd1 Pd2 Ga4 C402 173.5(3) . . . . ? Ga2 Pd2 Ga4 C403 23.7(3) . . . . ? Ga3 Pd2 Ga4 C403 -93.3(3) . . . . ? Al1 Pd2 Ga4 C403 169.9(3) . . . . ? Pd1 Pd2 Ga4 C403 -146.5(3) . . . . ? Ga2 Pd2 Ga4 C401 -51.3(5) . . . . ? Ga3 Pd2 Ga4 C401 -168.4(5) . . . . ? Al1 Pd2 Ga4 C401 94.8(5) . . . . ? Pd1 Pd2 Ga4 C401 138.4(5) . . . . ? Ga2 Pd2 Ga4 C404 57.7(5) . . . . ? Ga3 Pd2 Ga4 C404 -59.3(5) . . . . ? Al1 Pd2 Ga4 C404 -156.1(5) . . . . ? Pd1 Pd2 Ga4 C404 -112.5(5) . . . . ? Ga2 Pd2 Ga4 C400 -61(3) . . . . ? Ga3 Pd2 Ga4 C400 -178(73) . . . . ? Al1 Pd2 Ga4 C400 86(3) . . . . ? Pd1 Pd2 Ga4 C400 129(3) . . . . ? Ga2 Pd2 Ga4 Pd1 170.25(5) . . . . ? Ga3 Pd2 Ga4 Pd1 53.24(5) . . . . ? Al1 Pd2 Ga4 Pd1 -43.55(8) . . . . ? C1 N1 C6 C7 -77.3(12) . . . . ? Al1 N1 C6 C7 101.5(9) . . . . ? C1 N1 C6 C11 93.6(10) . . . . ? Al1 N1 C6 C11 -87.6(9) . . . . ? C11 C6 C7 C8 -4.2(15) . . . . ? N1 C6 C7 C8 166.2(9) . . . . ? C11 C6 C7 C12 172.3(9) . . . . ? N1 C6 C7 C12 -17.2(15) . . . . ? C6 C7 C8 C9 1.1(16) . . . . ? C12 C7 C8 C9 -175.7(9) . . . . ? C7 C8 C9 C10 1.9(17) . . . . ? C8 C9 C10 C11 -1.7(18) . . . . ? C9 C10 C11 C6 -1.3(16) . . . . ? C9 C10 C11 C15 -179.0(10) . . . . ? C7 C6 C11 C10 4.3(15) . . . . ? N1 C6 C11 C10 -166.3(9) . . . . ? C7 C6 C11 C15 -178.1(10) . . . . ? N1 C6 C11 C15 11.3(13) . . . . ? C6 C7 C12 C13 -108.7(12) . . . . ? C8 C7 C12 C13 67.9(12) . . . . ? C6 C7 C12 C14 127.2(11) . . . . ? C8 C7 C12 C14 -56.2(13) . . . . ? C10 C11 C15 C16 91.4(13) . . . . ? C6 C11 C15 C16 -86.2(13) . . . . ? C10 C11 C15 C17 -36.6(15) . . . . ? C6 C11 C15 C17 145.9(10) . . . . ? C3 N2 C18 C23 -90.3(11) . . . . ? Al1 N2 C18 C23 86.7(10) . . . . ? C3 N2 C18 C19 85.8(12) . . . . ? Al1 N2 C18 C19 -97.2(9) . . . . ? C23 C18 C19 C20 6.2(15) . . . . ? N2 C18 C19 C20 -169.7(9) . . . . ? C23 C18 C19 C24 -171.9(10) . . . . ? N2 C18 C19 C24 12.1(15) . . . . ? C18 C19 C20 C21 -2.3(16) . . . . ? C24 C19 C20 C21 175.9(10) . . . . ? C19 C20 C21 C22 -2.3(17) . . . . ? C20 C21 C22 C23 3.5(17) . . . . ? C19 C18 C23 C22 -5.2(15) . . . . ? N2 C18 C23 C22 170.7(9) . . . . ? C19 C18 C23 C27 178.2(10) . . . . ? N2 C18 C23 C27 -5.9(14) . . . . ? C21 C22 C23 C18 0.1(16) . . . . ? C21 C22 C23 C27 176.9(10) . . . . ? C18 C19 C24 C25 120.4(12) . . . . ? C20 C19 C24 C25 -57.7(14) . . . . ? C18 C19 C24 C26 -118.4(12) . . . . ? C20 C19 C24 C26 63.5(14) . . . . ? C18 C23 C27 C28 89.6(15) . . . . ? C22 C23 C27 C28 -87.0(14) . . . . ? C18 C23 C27 C29 -143.3(11) . . . . ? C22 C23 C27 C29 40.1(15) . . . . ? Pd1 Ga1 C100 C104 125.2(6) . . . . ? C101 Ga1 C100 C104 -109.6(9) . . . . ? C102 Ga1 C100 C104 -73.2(7) . . . . ? C103 Ga1 C100 C104 -32.6(5) . . . . ? C104 Ga1 C100 C110 -128.7(13) . . . . ? Pd1 Ga1 C100 C110 -3.5(14) . . . . ? C101 Ga1 C100 C110 121.7(14) . . . . ? C102 Ga1 C100 C110 158.2(12) . . . . ? C103 Ga1 C100 C110 -161.3(12) . . . . ? C104 Ga1 C100 C101 109.6(9) . . . . ? Pd1 Ga1 C100 C101 -125.2(6) . . . . ? C102 Ga1 C100 C101 36.5(6) . . . . ? C103 Ga1 C100 C101 77.0(7) . . . . ? C104 C100 C101 C102 3.3(11) . . . . ? C110 C100 C101 C102 177.7(11) . . . . ? Ga1 C100 C101 C102 -64.1(7) . . . . ? C104 C100 C101 C111 -170.1(10) . . . . ? C110 C100 C101 C111 4.2(18) . . . . ? Ga1 C100 C101 C111 122.4(11) . . . . ? C104 C100 C101 Ga1 67.5(7) . . . . ? C110 C100 C101 Ga1 -118.2(12) . . . . ? C100 Ga1 C101 C102 116.3(10) . . . . ? C104 Ga1 C101 C102 76.1(7) . . . . ? Pd1 Ga1 C101 C102 -130.5(6) . . . . ? C103 Ga1 C101 C102 36.9(7) . . . . ? C104 Ga1 C101 C100 -40.2(6) . . . . ? Pd1 Ga1 C101 C100 113.2(7) . . . . ? C102 Ga1 C101 C100 -116.3(10) . . . . ? C103 Ga1 C101 C100 -79.3(7) . . . . ? C100 Ga1 C101 C111 -120.6(14) . . . . ? C104 Ga1 C101 C111 -160.8(12) . . . . ? Pd1 Ga1 C101 C111 -7.4(14) . . . . ? C102 Ga1 C101 C111 123.1(14) . . . . ? C103 Ga1 C101 C111 160.0(12) . . . . ? C100 C101 C102 C103 -3.1(12) . . . . ? C111 C101 C102 C103 170.3(10) . . . . ? Ga1 C101 C102 C103 -65.9(8) . . . . ? C100 C101 C102 C112 -174.1(10) . . . . ? C111 C101 C102 C112 -0.7(17) . . . . ? Ga1 C101 C102 C112 123.1(10) . . . . ? C100 C101 C102 Ga1 62.8(7) . . . . ? C111 C101 C102 Ga1 -123.8(11) . . . . ? C100 Ga1 C102 C101 -38.0(7) . . . . ? C104 Ga1 C102 C101 -79.6(7) . . . . ? Pd1 Ga1 C102 C101 117.7(8) . . . . ? C103 Ga1 C102 C101 -116.2(10) . . . . ? C100 Ga1 C102 C103 78.3(7) . . . . ? C104 Ga1 C102 C103 36.6(6) . . . . ? Pd1 Ga1 C102 C103 -126.1(7) . . . . ? C101 Ga1 C102 C103 116.2(10) . . . . ? C100 Ga1 C102 C112 -159.4(13) . . . . ? C104 Ga1 C102 C112 159.0(13) . . . . ? Pd1 Ga1 C102 C112 -3.8(17) . . . . ? C101 Ga1 C102 C112 -121.5(14) . . . . ? C103 Ga1 C102 C112 122.3(15) . . . . ? C101 C102 C103 C104 1.6(12) . . . . ? C112 C102 C103 C104 172.5(10) . . . . ? Ga1 C102 C103 C104 -63.4(8) . . . . ? C101 C102 C103 C113 -175.8(10) . . . . ? C112 C102 C103 C113 -4.8(17) . . . . ? Ga1 C102 C103 C113 119.3(11) . . . . ? C101 C102 C103 Ga1 64.9(7) . . . . ? C112 C102 C103 Ga1 -124.1(10) . . . . ? C100 Ga1 C103 C104 34.7(6) . . . . ? Pd1 Ga1 C103 C104 -116.7(7) . . . . ? C101 Ga1 C103 C104 77.4(7) . . . . ? C102 Ga1 C103 C104 114.4(10) . . . . ? C100 Ga1 C103 C102 -79.7(7) . . . . ? C104 Ga1 C103 C102 -114.4(10) . . . . ? Pd1 Ga1 C103 C102 128.8(6) . . . . ? C101 Ga1 C103 C102 -37.0(7) . . . . ? C100 Ga1 C103 C113 163.5(11) . . . . ? C104 Ga1 C103 C113 128.8(13) . . . . ? Pd1 Ga1 C103 C113 12.0(14) . . . . ? C101 Ga1 C103 C113 -153.8(11) . . . . ? C102 Ga1 C103 C113 -116.8(13) . . . . ? C102 C103 C104 C100 0.7(13) . . . . ? C113 C103 C104 C100 177.6(12) . . . . ? Ga1 C103 C104 C100 -62.9(8) . . . . ? C102 C103 C104 C114 -174.0(9) . . . . ? C113 C103 C104 C114 3(2) . . . . ? Ga1 C103 C104 C114 122.4(10) . . . . ? C102 C103 C104 Ga1 63.6(8) . . . . ? C113 C103 C104 Ga1 -119.4(13) . . . . ? C110 C100 C104 C103 -176.4(12) . . . . ? C101 C100 C104 C103 -2.6(13) . . . . ? Ga1 C100 C104 C103 65.2(9) . . . . ? C110 C100 C104 C114 -1.5(18) . . . . ? C101 C100 C104 C114 172.4(9) . . . . ? Ga1 C100 C104 C114 -119.8(9) . . . . ? C110 C100 C104 Ga1 118.4(13) . . . . ? C101 C100 C104 Ga1 -67.8(7) . . . . ? C100 Ga1 C104 C103 -122.0(9) . . . . ? Pd1 Ga1 C104 C103 126.4(6) . . . . ? C101 Ga1 C104 C103 -80.5(7) . . . . ? C102 Ga1 C104 C103 -38.6(7) . . . . ? Pd1 Ga1 C104 C100 -111.6(7) . . . . ? C101 Ga1 C104 C100 41.4(6) . . . . ? C102 Ga1 C104 C100 83.3(7) . . . . ? C103 Ga1 C104 C100 122.0(9) . . . . ? C100 Ga1 C104 C114 114.8(11) . . . . ? Pd1 Ga1 C104 C114 3.2(13) . . . . ? C101 Ga1 C104 C114 156.2(11) . . . . ? C102 Ga1 C104 C114 -161.9(11) . . . . ? C103 Ga1 C104 C114 -123.2(13) . . . . ? C204 Ga2 C200 C201 -116.2(10) . . . . ? C203 Ga2 C200 C201 -77.7(8) . . . . ? Pd2 Ga2 C200 C201 114.9(8) . . . . ? C202 Ga2 C200 C201 -36.5(7) . . . . ? C203 Ga2 C200 C204 38.4(6) . . . . ? Pd2 Ga2 C200 C204 -128.9(6) . . . . ? C202 Ga2 C200 C204 79.7(7) . . . . ? C201 Ga2 C200 C204 116.2(10) . . . . ? C204 Ga2 C200 C210 123.1(14) . . . . ? C203 Ga2 C200 C210 161.5(13) . . . . ? Pd2 Ga2 C200 C210 -5.9(15) . . . . ? C202 Ga2 C200 C210 -157.3(13) . . . . ? C201 Ga2 C200 C210 -120.8(14) . . . . ? C204 C200 C201 C202 3.5(13) . . . . ? C210 C200 C201 C202 -174.6(10) . . . . ? Ga2 C200 C201 C202 62.7(8) . . . . ? C204 C200 C201 C211 176.5(10) . . . . ? C210 C200 C201 C211 -1.6(19) . . . . ? Ga2 C200 C201 C211 -124.3(12) . . . . ? C204 C200 C201 Ga2 -59.2(7) . . . . ? C210 C200 C201 Ga2 122.7(12) . . . . ? C204 Ga2 C201 C202 -77.2(8) . . . . ? C203 Ga2 C201 C202 -37.5(7) . . . . ? Pd2 Ga2 C201 C202 118.7(7) . . . . ? C200 Ga2 C201 C202 -116.0(11) . . . . ? C204 Ga2 C201 C200 38.8(7) . . . . ? C203 Ga2 C201 C200 78.5(7) . . . . ? Pd2 Ga2 C201 C200 -125.3(7) . . . . ? C202 Ga2 C201 C200 116.0(11) . . . . ? C204 Ga2 C201 C211 161.4(15) . . . . ? C203 Ga2 C201 C211 -158.9(15) . . . . ? Pd2 Ga2 C201 C211 -2.7(17) . . . . ? C202 Ga2 C201 C211 -121.4(16) . . . . ? C200 Ga2 C201 C211 122.6(16) . . . . ? C200 C201 C202 C203 1.7(13) . . . . ? C211 C201 C202 C203 -171.4(11) . . . . ? Ga2 C201 C202 C203 64.6(8) . . . . ? C200 C201 C202 C212 171.4(11) . . . . ? C211 C201 C202 C212 -1.7(19) . . . . ? Ga2 C201 C202 C212 -125.6(12) . . . . ? C200 C201 C202 Ga2 -62.9(8) . . . . ? C211 C201 C202 Ga2 124.0(12) . . . . ? C204 Ga2 C202 C201 81.3(8) . . . . ? C203 Ga2 C202 C201 115.6(11) . . . . ? Pd2 Ga2 C202 C201 -116.9(8) . . . . ? C200 Ga2 C202 C201 37.2(7) . . . . ? C204 Ga2 C202 C203 -34.2(6) . . . . ? Pd2 Ga2 C202 C203 127.5(6) . . . . ? C200 Ga2 C202 C203 -78.4(8) . . . . ? C201 Ga2 C202 C203 -115.6(11) . . . . ? C204 Ga2 C202 C212 -154.9(13) . . . . ? C203 Ga2 C202 C212 -120.7(14) . . . . ? Pd2 Ga2 C202 C212 6.9(15) . . . . ? C200 Ga2 C202 C212 160.9(13) . . . . ? C201 Ga2 C202 C212 123.8(15) . . . . ? C201 C202 C203 C204 -7.0(14) . . . . ? C212 C202 C203 C204 -176.8(10) . . . . ? Ga2 C202 C203 C204 60.4(8) . . . . ? C201 C202 C203 C213 170.3(10) . . . . ? C212 C202 C203 C213 0.5(18) . . . . ? Ga2 C202 C203 C213 -122.4(11) . . . . ? C201 C202 C203 Ga2 -67.4(8) . . . . ? C212 C202 C203 Ga2 122.9(11) . . . . ? Pd2 Ga2 C203 C204 124.3(6) . . . . ? C202 Ga2 C203 C204 -120.2(10) . . . . ? C200 Ga2 C203 C204 -42.5(6) . . . . ? C201 Ga2 C203 C204 -83.6(7) . . . . ? C204 Ga2 C203 C202 120.2(10) . . . . ? Pd2 Ga2 C203 C202 -115.5(7) . . . . ? C200 Ga2 C203 C202 77.7(8) . . . . ? C201 Ga2 C203 C202 36.7(7) . . . . ? C204 Ga2 C203 C213 -117.3(13) . . . . ? Pd2 Ga2 C203 C213 7.0(14) . . . . ? C202 Ga2 C203 C213 122.5(14) . . . . ? C200 Ga2 C203 C213 -159.8(12) . . . . ? C201 Ga2 C203 C213 159.1(12) . . . . ? C202 C203 C204 C200 8.9(13) . . . . ? C213 C203 C204 C200 -168.4(10) . . . . ? Ga2 C203 C204 C200 72.2(8) . . . . ? C202 C203 C204 C214 160.4(11) . . . . ? C213 C203 C204 C214 -17.0(19) . . . . ? Ga2 C203 C204 C214 -136.4(12) . . . . ? C202 C203 C204 Ga2 -63.3(8) . . . . ? C213 C203 C204 Ga2 119.4(10) . . . . ? C201 C200 C204 C203 -7.6(13) . . . . ? C210 C200 C204 C203 170.3(11) . . . . ? Ga2 C200 C204 C203 -72.3(8) . . . . ? C201 C200 C204 C214 -163.4(10) . . . . ? C210 C200 C204 C214 14.6(18) . . . . ? Ga2 C200 C204 C214 131.9(10) . . . . ? C201 C200 C204 Ga2 64.7(8) . . . . ? C210 C200 C204 Ga2 -117.4(12) . . . . ? Pd2 Ga2 C204 C203 -124.2(6) . . . . ? C202 Ga2 C204 C203 34.9(6) . . . . ? C200 Ga2 C204 C203 110.0(9) . . . . ? C201 Ga2 C204 C203 74.3(7) . . . . ? C203 Ga2 C204 C200 -110.0(9) . . . . ? Pd2 Ga2 C204 C200 125.8(6) . . . . ? C202 Ga2 C204 C200 -75.1(7) . . . . ? C201 Ga2 C204 C200 -35.8(6) . . . . ? C203 Ga2 C204 C214 134.1(14) . . . . ? Pd2 Ga2 C204 C214 10.0(15) . . . . ? C202 Ga2 C204 C214 169.1(12) . . . . ? C200 Ga2 C204 C214 -115.8(14) . . . . ? C201 Ga2 C204 C214 -151.6(12) . . . . ? C302 Ga3 C300 C301 37.5(6) . . . . ? C303 Ga3 C300 C301 79.0(7) . . . . ? C304 Ga3 C300 C301 115.9(9) . . . . ? Pd1 Ga3 C300 C301 -138.5(5) . . . . ? Pd2 Ga3 C300 C301 65(3) . . . . ? C302 Ga3 C300 C304 -78.4(6) . . . . ? C303 Ga3 C300 C304 -36.9(6) . . . . ? C301 Ga3 C300 C304 -115.9(9) . . . . ? Pd1 Ga3 C300 C304 105.5(6) . . . . ? Pd2 Ga3 C300 C304 -51(3) . . . . ? C302 Ga3 C300 C310 161.0(12) . . . . ? C303 Ga3 C300 C310 -157.4(12) . . . . ? C301 Ga3 C300 C310 123.5(13) . . . . ? C304 Ga3 C300 C310 -120.5(13) . . . . ? Pd1 Ga3 C300 C310 -15.0(11) . . . . ? Pd2 Ga3 C300 C310 -171.6(19) . . . . ? C304 C300 C301 C302 0.6(12) . . . . ? C310 C300 C301 C302 178.8(9) . . . . ? Ga3 C300 C301 C302 -64.0(7) . . . . ? C304 C300 C301 C311 -173.7(9) . . . . ? C310 C300 C301 C311 4.5(17) . . . . ? Ga3 C300 C301 C311 121.6(10) . . . . ? C304 C300 C301 Ga3 64.6(7) . . . . ? C310 C300 C301 Ga3 -117.2(10) . . . . ? C302 Ga3 C301 C300 -115.7(9) . . . . ? C303 Ga3 C301 C300 -78.3(7) . . . . ? C304 Ga3 C301 C300 -37.2(6) . . . . ? Pd1 Ga3 C301 C300 69.5(8) . . . . ? Pd2 Ga3 C301 C300 -169.7(5) . . . . ? C303 Ga3 C301 C302 37.4(6) . . . . ? C300 Ga3 C301 C302 115.7(9) . . . . ? C304 Ga3 C301 C302 78.6(7) . . . . ? Pd1 Ga3 C301 C302 -174.7(5) . . . . ? Pd2 Ga3 C301 C302 -54.0(8) . . . . ? C302 Ga3 C301 C311 120.3(13) . . . . ? C303 Ga3 C301 C311 157.7(11) . . . . ? C300 Ga3 C301 C311 -123.9(13) . . . . ? C304 Ga3 C301 C311 -161.1(11) . . . . ? Pd1 Ga3 C301 C311 -54.4(12) . . . . ? Pd2 Ga3 C301 C311 66.3(11) . . . . ? C300 C301 C302 C303 -0.4(12) . . . . ? C311 C301 C302 C303 174.1(9) . . . . ? Ga3 C301 C302 C303 -66.8(7) . . . . ? C300 C301 C302 C312 179.3(9) . . . . ? C311 C301 C302 C312 -6.3(16) . . . . ? Ga3 C301 C302 C312 112.8(10) . . . . ? C300 C301 C302 Ga3 66.5(7) . . . . ? C311 C301 C302 Ga3 -119.1(10) . . . . ? C303 Ga3 C302 C301 -115.6(10) . . . . ? C300 Ga3 C302 C301 -36.6(6) . . . . ? C304 Ga3 C302 C301 -77.7(7) . . . . ? Pd1 Ga3 C302 C301 67(5) . . . . ? Pd2 Ga3 C302 C301 146.9(6) . . . . ? C301 Ga3 C302 C303 115.6(10) . . . . ? C300 Ga3 C302 C303 79.0(7) . . . . ? C304 Ga3 C302 C303 38.0(6) . . . . ? Pd1 Ga3 C302 C303 -178(87) . . . . ? Pd2 Ga3 C302 C303 -97.5(6) . . . . ? C303 Ga3 C302 C312 120.9(11) . . . . ? C301 Ga3 C302 C312 -123.5(11) . . . . ? C300 Ga3 C302 C312 -160.1(10) . . . . ? C304 Ga3 C302 C312 158.9(10) . . . . ? Pd1 Ga3 C302 C312 -57(5) . . . . ? Pd2 Ga3 C302 C312 23.4(9) . . . . ? C301 C302 C303 C304 -0.1(11) . . . . ? C312 C302 C303 C304 -179.7(9) . . . . ? Ga3 C302 C303 C304 -67.0(7) . . . . ? C301 C302 C303 C313 -177.8(9) . . . . ? C312 C302 C303 C313 2.5(17) . . . . ? Ga3 C302 C303 C313 115.2(10) . . . . ? C301 C302 C303 Ga3 66.9(7) . . . . ? C312 C302 C303 Ga3 -112.7(10) . . . . ? C301 Ga3 C303 C302 -37.2(6) . . . . ? C300 Ga3 C303 C302 -77.3(7) . . . . ? C304 Ga3 C303 C302 -114.0(9) . . . . ? Pd1 Ga3 C303 C302 179.7(5) . . . . ? Pd2 Ga3 C303 C302 100.8(6) . . . . ? C302 Ga3 C303 C304 114.0(9) . . . . ? C301 Ga3 C303 C304 76.8(7) . . . . ? C300 Ga3 C303 C304 36.7(6) . . . . ? Pd1 Ga3 C303 C304 -66.3(9) . . . . ? Pd2 Ga3 C303 C304 -145.2(6) . . . . ? C302 Ga3 C303 C313 -122.5(13) . . . . ? C301 Ga3 C303 C313 -159.6(11) . . . . ? C300 Ga3 C303 C313 160.2(11) . . . . ? C304 Ga3 C303 C313 123.6(13) . . . . ? Pd1 Ga3 C303 C313 57.3(12) . . . . ? Pd2 Ga3 C303 C313 -21.6(11) . . . . ? C302 C303 C304 C300 0.4(11) . . . . ? C313 C303 C304 C300 178.2(9) . . . . ? Ga3 C303 C304 C300 -64.2(7) . . . . ? C302 C303 C304 C314 -179.4(9) . . . . ? C313 C303 C304 C314 -1.6(17) . . . . ? Ga3 C303 C304 C314 116.0(10) . . . . ? C302 C303 C304 Ga3 64.6(7) . . . . ? C313 C303 C304 Ga3 -117.6(10) . . . . ? C301 C300 C304 C303 -0.7(12) . . . . ? C310 C300 C304 C303 -178.9(9) . . . . ? Ga3 C300 C304 C303 63.0(7) . . . . ? C301 C300 C304 C314 179.2(9) . . . . ? C310 C300 C304 C314 0.9(16) . . . . ? Ga3 C300 C304 C314 -117.2(10) . . . . ? C301 C300 C304 Ga3 -63.6(7) . . . . ? C310 C300 C304 Ga3 118.1(10) . . . . ? C302 Ga3 C304 C303 -38.3(6) . . . . ? C301 Ga3 C304 C303 -79.8(7) . . . . ? C300 Ga3 C304 C303 -116.4(9) . . . . ? Pd1 Ga3 C304 C303 144.1(6) . . . . ? Pd2 Ga3 C304 C303 55.1(8) . . . . ? C302 Ga3 C304 C300 78.1(6) . . . . ? C303 Ga3 C304 C300 116.4(9) . . . . ? C301 Ga3 C304 C300 36.6(6) . . . . ? Pd1 Ga3 C304 C300 -99.5(6) . . . . ? Pd2 Ga3 C304 C300 171.5(5) . . . . ? C302 Ga3 C304 C314 -161.1(12) . . . . ? C303 Ga3 C304 C314 -122.8(14) . . . . ? C301 Ga3 C304 C314 157.5(12) . . . . ? C300 Ga3 C304 C314 120.8(13) . . . . ? Pd1 Ga3 C304 C314 21.3(12) . . . . ? Pd2 Ga3 C304 C314 -67.7(11) . . . . ? C402 Ga4 C400 C404 78.3(7) . . . . ? C403 Ga4 C400 C404 37.3(6) . . . . ? C401 Ga4 C400 C404 114.3(9) . . . . ? Pd1 Ga4 C400 C404 -108.3(6) . . . . ? Pd2 Ga4 C400 C404 125(3) . . . . ? C402 Ga4 C400 C401 -36.0(6) . . . . ? C403 Ga4 C400 C401 -77.0(7) . . . . ? C404 Ga4 C400 C401 -114.3(9) . . . . ? Pd1 Ga4 C400 C401 137.4(6) . . . . ? Pd2 Ga4 C400 C401 10(3) . . . . ? C402 Ga4 C400 C410 -160.1(11) . . . . ? C403 Ga4 C400 C410 158.8(11) . . . . ? C401 Ga4 C400 C410 -124.1(13) . . . . ? C404 Ga4 C400 C410 121.6(13) . . . . ? Pd1 Ga4 C400 C410 13.3(10) . . . . ? Pd2 Ga4 C400 C410 -114(3) . . . . ? C404 C400 C401 C402 -2.8(12) . . . . ? C410 C400 C401 C402 179.8(11) . . . . ? Ga4 C400 C401 C402 62.8(8) . . . . ? C404 C400 C401 C411 179.7(10) . . . . ? C410 C400 C401 C411 2.2(19) . . . . ? Ga4 C400 C401 C411 -114.7(11) . . . . ? C404 C400 C401 Ga4 -65.6(7) . . . . ? C410 C400 C401 Ga4 117.0(11) . . . . ? C403 Ga4 C401 C402 -38.3(7) . . . . ? C404 Ga4 C401 C402 -80.3(7) . . . . ? C400 Ga4 C401 C402 -117.7(10) . . . . ? Pd1 Ga4 C401 C402 174.6(5) . . . . ? Pd2 Ga4 C401 C402 63.7(8) . . . . ? C402 Ga4 C401 C400 117.7(10) . . . . ? C403 Ga4 C401 C400 79.4(7) . . . . ? C404 Ga4 C401 C400 37.4(6) . . . . ? Pd1 Ga4 C401 C400 -67.8(8) . . . . ? Pd2 Ga4 C401 C400 -178.7(4) . . . . ? C402 Ga4 C401 C411 -119.7(13) . . . . ? C403 Ga4 C401 C411 -158.0(11) . . . . ? C404 Ga4 C401 C411 160.1(12) . . . . ? C400 Ga4 C401 C411 122.7(13) . . . . ? Pd1 Ga4 C401 C411 54.9(11) . . . . ? Pd2 Ga4 C401 C411 -56.0(11) . . . . ? C400 C401 C402 C403 3.5(13) . . . . ? C411 C401 C402 C403 -179.0(10) . . . . ? Ga4 C401 C402 C403 68.0(7) . . . . ? C400 C401 C402 C412 180.0(11) . . . . ? C411 C401 C402 C412 -2.5(17) . . . . ? Ga4 C401 C402 C412 -115.5(11) . . . . ? C400 C401 C402 Ga4 -64.5(8) . . . . ? C411 C401 C402 Ga4 113.1(10) . . . . ? C403 Ga4 C402 C401 113.9(10) . . . . ? C404 Ga4 C402 C401 76.2(7) . . . . ? C400 Ga4 C402 C401 36.2(6) . . . . ? Pd1 Ga4 C402 C401 -35(3) . . . . ? Pd2 Ga4 C402 C401 -140.0(6) . . . . ? C401 Ga4 C402 C403 -113.9(10) . . . . ? C404 Ga4 C402 C403 -37.7(6) . . . . ? C400 Ga4 C402 C403 -77.7(7) . . . . ? Pd1 Ga4 C402 C403 -149(2) . . . . ? Pd2 Ga4 C402 C403 106.2(7) . . . . ? C403 Ga4 C402 C412 -122.9(12) . . . . ? C401 Ga4 C402 C412 123.3(12) . . . . ? C404 Ga4 C402 C412 -160.6(10) . . . . ? C400 Ga4 C402 C412 159.4(10) . . . . ? Pd1 Ga4 C402 C412 88(3) . . . . ? Pd2 Ga4 C402 C412 -16.7(10) . . . . ? C401 C402 C403 C404 -2.7(12) . . . . ? C412 C402 C403 C404 -179.3(11) . . . . ? Ga4 C402 C403 C404 65.4(8) . . . . ? C401 C402 C403 C413 177.4(10) . . . . ? C412 C402 C403 C413 0.9(17) . . . . ? Ga4 C402 C403 C413 -114.4(10) . . . . ? C401 C402 C403 Ga4 -68.2(8) . . . . ? C412 C402 C403 Ga4 115.3(11) . . . . ? C401 Ga4 C403 C402 38.0(7) . . . . ? C404 Ga4 C403 C402 115.2(9) . . . . ? C400 Ga4 C403 C402 79.1(7) . . . . ? Pd1 Ga4 C403 C402 173.7(5) . . . . ? Pd2 Ga4 C403 C402 -95.3(7) . . . . ? C402 Ga4 C403 C404 -115.2(9) . . . . ? C401 Ga4 C403 C404 -77.2(6) . . . . ? C400 Ga4 C403 C404 -36.0(6) . . . . ? Pd1 Ga4 C403 C404 58.5(8) . . . . ? Pd2 Ga4 C403 C404 149.5(5) . . . . ? C402 Ga4 C403 C413 119.6(13) . . . . ? C401 Ga4 C403 C413 157.6(11) . . . . ? C404 Ga4 C403 C413 -125.3(12) . . . . ? C400 Ga4 C403 C413 -161.3(11) . . . . ? Pd1 Ga4 C403 C413 -66.7(12) . . . . ? Pd2 Ga4 C403 C413 24.2(10) . . . . ? C401 C400 C404 C403 1.0(12) . . . . ? C410 C400 C404 C403 178.6(11) . . . . ? Ga4 C400 C404 C403 -63.8(7) . . . . ? C401 C400 C404 C414 -178.6(10) . . . . ? C410 C400 C404 C414 -1.1(17) . . . . ? Ga4 C400 C404 C414 116.5(10) . . . . ? C401 C400 C404 Ga4 64.8(8) . . . . ? C410 C400 C404 Ga4 -117.6(10) . . . . ? C402 C403 C404 C400 1.0(12) . . . . ? C413 C403 C404 C400 -179.1(10) . . . . ? Ga4 C403 C404 C400 64.8(7) . . . . ? C402 C403 C404 C414 -179.3(10) . . . . ? C413 C403 C404 C414 0.5(19) . . . . ? Ga4 C403 C404 C414 -115.5(11) . . . . ? C402 C403 C404 Ga4 -63.8(7) . . . . ? C413 C403 C404 Ga4 116.0(11) . . . . ? C402 Ga4 C404 C400 -79.2(7) . . . . ? C403 Ga4 C404 C400 -116.6(9) . . . . ? C401 Ga4 C404 C400 -38.2(6) . . . . ? Pd1 Ga4 C404 C400 94.0(6) . . . . ? Pd2 Ga4 C404 C400 -172.5(5) . . . . ? C402 Ga4 C404 C403 37.3(6) . . . . ? C401 Ga4 C404 C403 78.4(7) . . . . ? C400 Ga4 C404 C403 116.6(9) . . . . ? Pd1 Ga4 C404 C403 -149.4(5) . . . . ? Pd2 Ga4 C404 C403 -56.0(9) . . . . ? C402 Ga4 C404 C414 159.8(11) . . . . ? C403 Ga4 C404 C414 122.5(12) . . . . ? C401 Ga4 C404 C414 -159.2(11) . . . . ? C400 Ga4 C404 C414 -121.0(12) . . . . ? Pd1 Ga4 C404 C414 -27.0(10) . . . . ? Pd2 Ga4 C404 C414 66.5(11) . . . . ? C505 C500 C501 C502 4.6(19) . . . . ? C500 C501 C502 C503 -2(2) . . . . ? C501 C502 C503 C504 1(2) . . . . ? C502 C503 C504 C505 -2(2) . . . . ? C503 C504 C505 C500 5(2) . . . . ? C501 C500 C505 C504 -6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 3.238 _refine_diff_density_min -1.116 _refine_diff_density_rms 0.135