data_compound-1-WX7-45D #TrackingRef 'CCDC834755-compound-1-WX7-45D.cif' _journal_name_full 'Chemical Science' _journal_coden_Cambridge 1475 _journal_year 2012 _journal_volume 3 _journal_page_first 1200 _publ_contact_author_name 'Prof Xiao-Ying Huang' _publ_contact_author_address ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou, Fujian 350002 P. R. China ; _publ_contact_author_email xyhuang@fjirsm.ac.cn _publ_contact_author_phone 86-59183793727 _publ_contact_author_fax 86-59183793727 loop_ _publ_author_name _publ_author_address 'Wei-Wei Xiong' ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou, Fujian 350002 P. R. China ; 'Jian-Rong Li' ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou, Fujian 350002 P. R. China ; 'Bing Hu' ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou, Fujian 350002 P. R. China ; 'Bin Tan' ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou, Fujian 350002 P. R. China ; 'Ren-Fu Li' ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou, Fujian 350002 P. R. China ; ; Xiao-Ying Huang ; ; State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou, Fujian 350002 P. R. China ; _publ_section_title ; Largest Discrete Supertetrahedral Clusters Synthesized in Ionic Liquids ; # Attachment 'CCDC834757-compound-3-WX9-31E.cif' # Electronic Supplementary Material (ESI) for Chemical Science # This journal is ?The Royal Society of Chemistry 2011 data_compound-3-WX9-31E _database_code_depnum_ccdc_archive 'CCDC 834757' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cu5 Ga30 S54, C88 H178 N23' _chemical_formula_sum 'C88 H178 Cu5 Ga30 N23 S54' _chemical_formula_weight 5699.07 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' Cu Cu 0.3201 1.2651 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 22.414(9) _cell_length_b 23.022(9) _cell_length_c 23.782(9) _cell_angle_alpha 95.8178(2) _cell_angle_beta 116.725(3) _cell_angle_gamma 114.544(4) _cell_volume 9322(6) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 23896 _cell_measurement_theta_min 2.0689 _cell_measurement_theta_max 27.4932 _exptl_crystal_description Octahedra _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.030 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5612 _exptl_absorpt_coefficient_mu 5.454 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7685 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Saturn724+ (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 60538 _diffrn_reflns_av_R_equivalents 0.0317 _diffrn_reflns_av_sigmaI/netI 0.1206 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 25.00 _reflns_number_total 31713 _reflns_number_gt 23813 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND. Version 3.0. Crystal Impact' _computing_publication_material 'Windows Word 2003' _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^)+(0.0400P)^2^+100.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 31713 _refine_ls_number_parameters 1283 _refine_ls_number_restraints 783 _refine_ls_R_factor_all 0.0930 _refine_ls_R_factor_gt 0.0753 _refine_ls_wR_factor_ref 0.1816 _refine_ls_wR_factor_gt 0.1712 _refine_ls_goodness_of_fit_ref 1.036 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.008 _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 Ga1 Ga 0.46874(6) 0.11333(5) 0.23978(6) 0.0484(3) Uani 1 1 d . . . Ga2 Ga 0.33671(5) 0.14812(5) 0.25308(5) 0.0389(2) Uani 1 1 d . . . Ga3 Ga 0.51976(5) 0.28496(5) 0.27133(5) 0.0406(2) Uani 1 1 d . . . Ga4 Ga 0.35397(6) 0.14487(5) 0.10268(5) 0.0413(2) Uani 1 1 d . . . Ga5 Ga 0.19898(5) 0.19113(4) 0.25975(5) 0.0348(2) Uani 1 1 d . . . Ga6 Ga 0.37839(5) 0.32514(4) 0.27838(5) 0.0336(2) Uani 0.67 1 d P A 1 Cu6 Cu 0.37839(5) 0.32514(4) 0.27838(5) 0.0336(2) Uani 0.33 1 d P A 2 Ga7 Ga 0.21625(5) 0.18712(5) 0.11247(4) 0.0333(2) Uani 0.67 1 d P A 1 Cu7 Cu 0.21625(5) 0.18712(5) 0.11247(4) 0.0333(2) Uani 0.33 1 d P A 2 Ga8 Ga 0.55711(5) 0.45849(5) 0.29602(4) 0.0366(2) Uani 1 1 d . . . Ga9 Ga 0.39655(5) 0.32177(5) 0.13077(5) 0.0344(2) Uani 0.67 1 d P A 1 Cu9 Cu 0.39655(5) 0.32177(5) 0.13077(5) 0.0344(2) Uani 0.33 1 d P A 2 Ga10 Ga 0.23499(5) 0.18480(5) -0.03442(4) 0.0368(2) Uani 1 1 d . . . Ga11 Ga 0.06086(6) 0.23144(5) 0.26794(5) 0.0431(2) Uani 1 1 d . . . Ga12 Ga 0.23933(5) 0.36718(5) 0.28558(5) 0.0352(2) Uani 0.67 1 d P A 1 Cu12 Cu 0.23933(5) 0.36718(5) 0.28558(5) 0.0352(2) Uani 0.33 1 d P A 2 Ga13 Ga 0.07860(5) 0.23000(5) 0.11993(5) 0.0360(2) Uani 0.67 1 d P A 1 Cu13 Cu 0.07860(5) 0.23000(5) 0.11993(5) 0.0360(2) Uani 0.33 1 d P A 2 Ga14 Ga 0.41821(5) 0.50109(4) 0.30418(5) 0.0342(2) Uani 0.67 1 d P A 1 Cu14 Cu 0.41821(5) 0.50109(4) 0.30418(5) 0.0342(2) Uani 0.33 1 d P A 2 Ga15 Ga 0.09725(5) 0.22727(5) -0.02644(4) 0.0346(2) Uani 0.67 1 d P A 1 Cu15 Cu 0.09725(5) 0.22727(5) -0.02644(4) 0.0346(2) Uani 0.33 1 d P A 2 Ga16 Ga 0.59732(5) 0.63384(5) 0.32236(5) 0.0420(2) Uani 1 1 d . . . Ga17 Ga 0.43705(5) 0.49812(5) 0.15652(5) 0.0358(2) Uani 0.67 1 d P A 1 Cu17 Cu 0.43705(5) 0.49812(5) 0.15652(5) 0.0358(2) Uani 0.33 1 d P A 2 Ga18 Ga 0.27710(5) 0.36213(5) -0.00793(4) 0.0349(2) Uani 0.67 1 d P A 1 Cu18 Cu 0.27710(5) 0.36213(5) -0.00793(4) 0.0349(2) Uani 0.33 1 d P A 2 Ga19 Ga 0.11636(6) 0.22324(5) -0.17374(5) 0.0418(2) Uani 1 1 d . . . Ga20 Ga -0.06656(6) 0.27998(6) 0.26980(6) 0.0501(3) Uani 1 1 d . . . Ga21 Ga 0.10268(6) 0.41186(5) 0.29533(5) 0.0448(2) Uani 1 1 d . . . Ga22 Ga -0.06040(5) 0.27339(5) 0.12587(5) 0.0441(2) Uani 1 1 d . . . Ga23 Ga 0.27955(6) 0.54375(5) 0.31160(5) 0.0394(2) Uani 1 1 d . . . Ga24 Ga 0.11843(5) 0.40734(5) 0.14582(5) 0.0377(2) Uani 0.67 1 d P A 1 Cu24 Cu 0.11843(5) 0.40734(5) 0.14582(5) 0.0377(2) Uani 0.33 1 d P A 2 Ga25 Ga -0.04104(5) 0.27047(5) -0.01922(5) 0.0388(2) Uani 1 1 d . . . Ga26 Ga 0.45516(6) 0.67770(5) 0.33019(5) 0.0452(2) Uani 1 1 d . . . Ga27 Ga 0.29731(5) 0.54074(5) 0.16472(5) 0.0358(2) Uani 0.67 1 d P A 1 Cu27 Cu 0.29731(5) 0.54074(5) 0.16472(5) 0.0358(2) Uani 0.33 1 d P A 2 Ga28 Ga 0.13672(5) 0.40446(5) -0.00053(5) 0.0373(2) Uani 0.67 1 d P A 1 Cu28 Cu 0.13672(5) 0.40446(5) -0.00053(5) 0.0373(2) Uani 0.33 1 d P A 2 Ga29 Ga -0.02421(5) 0.26761(5) -0.16507(5) 0.0429(2) Uani 1 1 d . . . Ga30 Ga 0.62482(7) 0.79890(5) 0.34311(6) 0.0562(3) Uani 1 1 d . . . Ga31 Ga 0.47554(6) 0.67446(5) 0.18089(5) 0.0435(2) Uani 1 1 d . . . Ga32 Ga 0.31757(5) 0.53827(5) 0.01880(5) 0.0379(2) Uani 1 1 d . . . Ga33 Ga 0.15820(6) 0.40379(5) -0.14589(5) 0.0428(2) Uani 1 1 d . . . Ga34 Ga 0.00475(6) 0.26826(6) -0.30150(5) 0.0506(3) Uani 1 1 d . . . Cu1 Cu 0.25770(5) 0.36441(5) 0.13851(5) 0.0310(2) Uani 1 1 d . A . S2 S 0.39033(13) 0.08334(12) 0.28005(13) 0.0480(6) Uani 1 1 d . C . S3 S 0.57408(12) 0.22062(12) 0.29647(12) 0.0456(5) Uani 1 1 d . C . S4 S 0.40566(14) 0.07840(12) 0.12644(13) 0.0507(6) Uani 1 1 d . C . S5 S 0.25421(12) 0.12706(11) 0.28821(11) 0.0384(5) Uani 1 1 d . C . S6 S 0.43607(11) 0.26168(10) 0.30867(11) 0.0366(5) Uani 1 1 d . A . S7 S 0.26756(12) 0.11826(10) 0.13724(11) 0.0370(5) Uani 1 1 d . A . S8 S 0.61458(12) 0.39613(11) 0.32448(12) 0.0441(5) Uani 1 1 d . C . S9 S 0.45467(12) 0.25806(11) 0.15560(11) 0.0387(5) Uani 1 1 d . A . S10 S 0.28958(13) 0.12020(11) -0.00953(11) 0.0421(5) Uani 1 1 d . C . S11 S 0.11562(13) 0.16735(12) 0.29460(12) 0.0445(5) Uani 1 1 d . C . S12 S 0.29724(11) 0.30447(10) 0.31683(10) 0.0346(4) Uani 1 1 d . A . S13 S 0.12893(11) 0.16074(10) 0.14425(10) 0.0341(4) Uani 1 1 d . A . S14 S 0.47533(11) 0.43760(10) 0.33499(10) 0.0346(4) Uani 1 1 d . A . S15 S 0.31242(11) 0.29904(10) 0.16498(10) 0.0309(4) Uani 1 1 d . . . S16 S 0.14691(11) 0.15776(10) -0.00210(10) 0.0351(4) Uani 1 1 d . A . S17 S 0.65255(12) 0.57007(11) 0.34848(11) 0.0419(5) Uani 1 1 d . C . S18 S 0.49397(11) 0.43383(10) 0.18149(10) 0.0351(4) Uani 1 1 d . A . S19 S 0.33487(12) 0.29828(10) 0.01691(10) 0.0364(4) Uani 1 1 d . A . S20 S 0.16934(13) 0.15792(12) -0.14723(11) 0.0442(5) Uani 1 1 d . C . S21 S -0.02318(13) 0.20902(13) 0.30107(13) 0.0481(6) Uani 1 1 d . C . S22 S 0.15819(12) 0.34573(11) 0.32446(11) 0.0404(5) Uani 1 1 d . A . S23 S -0.00853(12) 0.20446(11) 0.15225(11) 0.0395(5) Uani 1 1 d . A . S24 S 0.33676(12) 0.47954(10) 0.34229(10) 0.0366(4) Uani 1 1 d . A . S25 S 0.17322(11) 0.34240(10) 0.17268(10) 0.0319(4) Uani 1 1 d . . . S26 S 0.00932(11) 0.20019(10) 0.00502(11) 0.0369(5) Uani 1 1 d . A . S27 S 0.51451(13) 0.61417(11) 0.36067(11) 0.0415(5) Uani 1 1 d . A . S28 S 0.35308(11) 0.47674(10) 0.19145(10) 0.0320(4) Uani 1 1 d . . . S29 S 0.19186(11) 0.33946(10) 0.02514(10) 0.0321(4) Uani 1 1 d . . . S30 S 0.02826(12) 0.19872(11) -0.14115(10) 0.0397(5) Uani 1 1 d . A . S31 S 0.69210(14) 0.74477(12) 0.37610(12) 0.0540(6) Uani 1 1 d . B . S32 S 0.53495(12) 0.61115(10) 0.20789(11) 0.0391(5) Uani 1 1 d . A . S33 S 0.37564(12) 0.47399(10) 0.04276(10) 0.0361(4) Uani 1 1 d . A . S34 S 0.21479(12) 0.33767(11) -0.12201(10) 0.0395(5) Uani 1 1 d . A . S35 S 0.05412(15) 0.19898(13) -0.28532(11) 0.0511(6) Uani 1 1 d . B . S36 S 0.02048(15) 0.39216(13) 0.32987(14) 0.0536(6) Uani 1 1 d . C . S37 S -0.14515(14) 0.25168(14) 0.15782(13) 0.0542(6) Uani 1 1 d . C . S38 S 0.19832(14) 0.52278(12) 0.34846(12) 0.0463(5) Uani 1 1 d . C . S39 S 0.03350(13) 0.38869(12) 0.17999(12) 0.0430(5) Uani 1 1 d . A . S40 S -0.12637(12) 0.24722(12) 0.01345(12) 0.0449(5) Uani 1 1 d . C . S41 S 0.37129(15) 0.65571(11) 0.36365(12) 0.0495(6) Uani 1 1 d . C . S42 S 0.21092(12) 0.52155(11) 0.19711(11) 0.0387(5) Uani 1 1 d . A . S43 S 0.05125(12) 0.38526(11) 0.03267(11) 0.0380(5) Uani 1 1 d . A . S44 S -0.10805(12) 0.24610(12) -0.13176(11) 0.0447(5) Uani 1 1 d . C . S45 S 0.54723(16) 0.78886(12) 0.38219(14) 0.0596(7) Uani 1 1 d . B . S46 S 0.38927(13) 0.65497(10) 0.21536(11) 0.0418(5) Uani 1 1 d . A . S47 S 0.23079(12) 0.51817(10) 0.05169(10) 0.0370(5) Uani 1 1 d . A . S48 S 0.06970(13) 0.38276(11) -0.11431(11) 0.0413(5) Uani 1 1 d . A . S49 S -0.08879(14) 0.24183(13) -0.27721(11) 0.0520(6) Uani 1 1 d . B . S51 S 0.56926(15) 0.78546(11) 0.23253(13) 0.0533(6) Uani 1 1 d . B . S52 S 0.41128(13) 0.65043(11) 0.06889(11) 0.0452(5) Uani 1 1 d . B . S53 S 0.25238(13) 0.51504(11) -0.09351(11) 0.0439(5) Uani 1 1 d . B . S54 S 0.09607(15) 0.38126(13) -0.25728(11) 0.0526(6) Uani 1 1 d . B . S55 S -0.05971(18) 0.24854(17) -0.41478(13) 0.0717(8) Uani 1 1 d . B . N1 N -0.1445(5) 0.2608(4) 0.2969(4) 0.064(2) Uiso 1 1 d DU C . N2 N -0.1987(6) 0.2526(5) 0.3545(5) 0.084(2) Uiso 1 1 d DU C . C1 C -0.2233(7) 0.2376(6) 0.2514(6) 0.087(3) Uiso 1 1 d DU . . C2 C -0.2564(7) 0.2332(6) 0.2888(6) 0.087(3) Uiso 1 1 d DU C . C3 C -0.1308(6) 0.2701(6) 0.3582(5) 0.079(3) Uiso 1 1 d DU . . C4 C -0.0546(7) 0.2947(6) 0.4219(6) 0.083(3) Uiso 1 1 d DU C . C5 C -0.2086(8) 0.2550(7) 0.4124(6) 0.096(3) Uiso 1 1 d DU . . C6 C -0.2111(10) 0.3167(8) 0.4320(9) 0.129(4) Uiso 1 1 d DU C . C7 C -0.1373(11) 0.3807(9) 0.4827(10) 0.146(4) Uiso 1 1 d DU . . C8 C -0.1725(15) 0.4300(11) 0.4957(13) 0.194(8) Uiso 1 1 d DU C . S50 S 0.7229(3) 0.9112(2) 0.3989(3) 0.0927(19) Uani 0.67 1 d P B 1 N3 N 0.5187(12) 0.0556(11) 0.2608(11) 0.104(5) Uiso 0.67 1 d PDU C 1 N4 N 0.5808(8) 0.0033(7) 0.2700(8) 0.106(4) Uiso 0.67 1 d PDU C 1 C11 C 0.5203(11) 0.0274(11) 0.3084(10) 0.108(4) Uiso 0.67 1 d PDU C 1 C12 C 0.5613(12) -0.0051(10) 0.3146(10) 0.111(4) Uiso 0.67 1 d PDU C 1 C13 C 0.5566(12) 0.0406(10) 0.2361(9) 0.104(4) Uiso 0.67 1 d PDU C 1 C14 C 0.5682(13) 0.0615(12) 0.1862(10) 0.110(6) Uiso 0.67 1 d PDU C 1 C15 C 0.6258(11) -0.0254(10) 0.2603(11) 0.115(4) Uiso 0.67 1 d PDU C 1 C16 C 0.7090(11) 0.0271(12) 0.2872(12) 0.124(4) Uiso 0.67 1 d PDU C 1 C17 C 0.7531(13) 0.0736(12) 0.3563(12) 0.126(5) Uiso 0.67 1 d PDU C 1 C18 C 0.8408(15) 0.1127(16) 0.3820(16) 0.178(10) Uiso 0.67 1 d PDU C 1 S1 S 0.5229(7) 0.0470(6) 0.2708(6) 0.065(3) Uani 0.33 1 d P C 2 N5 N 0.701(2) 0.8954(16) 0.383(2) 0.145(8) Uiso 0.33 1 d PDU B 2 N6 N 0.7608(19) 1.0064(15) 0.4272(15) 0.148(8) Uiso 0.33 1 d PDU B 2 C21 C 0.779(3) 0.920(2) 0.425(2) 0.145(8) Uiso 0.33 1 d PDU B 2 C22 C 0.816(2) 0.989(2) 0.451(2) 0.147(8) Uiso 0.33 1 d PDU B 2 C23 C 0.6904(19) 0.9476(17) 0.3851(18) 0.148(8) Uiso 0.33 1 d PDU B 2 C24 C 0.618(2) 0.947(3) 0.347(2) 0.146(9) Uiso 0.33 1 d PDU B 2 C25 C 0.769(3) 1.0733(18) 0.440(2) 0.151(8) Uiso 0.33 1 d PDU B 2 C26 C 0.717(3) 1.078(2) 0.465(3) 0.156(8) Uiso 0.33 1 d PDU B 2 C27 C 0.738(3) 1.150(2) 0.490(3) 0.162(10) Uiso 0.33 1 d PDU B 2 C28 C 0.686(4) 1.162(3) 0.505(3) 0.169(14) Uiso 0.33 1 d PDU B 2 N7 N 0.3794(11) 0.8680(9) 0.1370(9) 0.124(5) Uiso 0.50 1 d PDU D 1 N8 N 0.3702(12) 0.8409(10) 0.2186(10) 0.138(4) Uiso 0.50 1 d PDU D 1 C31 C 0.4259(13) 0.8408(12) 0.1631(13) 0.128(5) Uiso 0.50 1 d PDU D 1 C32 C 0.4222(16) 0.8267(15) 0.2153(14) 0.138(5) Uiso 0.50 1 d PDU D 1 C33 C 0.3474(14) 0.8685(13) 0.1723(12) 0.131(5) Uiso 0.50 1 d PDU D 1 C34 C 0.3669(16) 0.8915(14) 0.0811(12) 0.111(7) Uiso 0.50 1 d PDU D 1 C35 C 0.2939(14) 0.8939(13) 0.1597(13) 0.091(6) Uiso 0.50 1 d PDU D 1 C36 C 0.3449(18) 0.8297(14) 0.2643(14) 0.147(4) Uiso 0.50 1 d PDU D 1 C37 C 0.322(2) 0.7647(17) 0.2741(17) 0.157(5) Uiso 0.50 1 d PDU D 1 C38 C 0.252(2) 0.7020(16) 0.2123(18) 0.161(5) Uiso 0.50 1 d PDU D 1 C39 C 0.197(2) 0.661(2) 0.235(2) 0.180(7) Uiso 0.50 1 d PDU D 1 N9 N -0.2366(15) 0.3976(11) 0.2394(11) 0.155(5) Uiso 0.50 1 d PDU E 1 N10 N -0.2914(14) 0.3270(11) 0.1379(11) 0.148(4) Uiso 0.50 1 d PDU E 1 C41 C -0.3146(16) 0.3555(15) 0.2140(15) 0.154(5) Uiso 0.50 1 d PDU E 1 C42 C -0.3474(14) 0.3109(15) 0.1516(15) 0.155(5) Uiso 0.50 1 d PDU E 1 C43 C -0.2223(14) 0.3807(13) 0.1946(12) 0.146(4) Uiso 0.50 1 d PDU E 1 C44 C -0.178(2) 0.4512(16) 0.3070(14) 0.162(8) Uiso 0.50 1 d PDU E 1 C45 C -0.1494(16) 0.4105(17) 0.1963(18) 0.146(6) Uiso 0.50 1 d PDU E 1 C46 C -0.2888(18) 0.3012(16) 0.0825(14) 0.154(4) Uiso 0.50 1 d PDU E 1 C47 C -0.214(2) 0.3221(18) 0.085(2) 0.156(4) Uiso 0.50 1 d PDU E 1 C48 C -0.166(2) 0.3928(17) 0.092(2) 0.153(4) Uiso 0.50 1 d PDU E 1 C49 C -0.127(2) 0.404(2) 0.052(2) 0.149(6) Uiso 0.50 1 d PDU E 1 N7B N 0.0128(14) 0.5485(12) 0.2549(13) 0.165(5) Uiso 0.50 1 d PDU F 2 N8B N 0.1222(13) 0.6364(11) 0.2916(13) 0.169(5) Uiso 0.50 1 d PDU F 2 C34B C -0.0633(17) 0.4857(15) 0.2185(18) 0.170(6) Uiso 0.50 1 d PDU F 2 C36B C 0.1823(16) 0.6810(15) 0.2852(18) 0.169(5) Uiso 0.50 1 d PDU F 2 C33B C 0.0584(15) 0.5813(13) 0.2385(13) 0.165(5) Uiso 0.50 1 d PDU F 2 C31B C 0.0494(18) 0.5816(16) 0.3255(14) 0.165(6) Uiso 0.50 1 d PDU F 2 C32B C 0.1142(18) 0.6326(16) 0.3451(13) 0.163(5) Uiso 0.50 1 d PDU F 2 C35B C 0.057(2) 0.576(2) 0.1757(15) 0.185(7) Uiso 0.50 1 d PDU F 2 C37B C 0.2639(17) 0.7232(17) 0.320(2) 0.167(5) Uiso 0.50 1 d PDU F 2 C38B C 0.297(2) 0.7996(16) 0.332(2) 0.166(5) Uiso 0.50 1 d PDU F 2 C39B C 0.369(2) 0.8329(19) 0.328(2) 0.167(7) Uiso 0.50 1 d PDU F 2 N9B N -0.1393(13) 0.3882(11) -0.0738(11) 0.131(5) Uiso 0.50 1 d PDU G 2 N10B N -0.2033(13) 0.3488(11) -0.0261(12) 0.147(4) Uiso 0.50 1 d PDU G 2 C41B C -0.2114(15) 0.3352(13) -0.1220(12) 0.141(5) Uiso 0.50 1 d PDU G 2 C42B C -0.2526(14) 0.3110(13) -0.0931(13) 0.143(5) Uiso 0.50 1 d PDU G 2 C43B C -0.1351(14) 0.3928(13) -0.0144(11) 0.143(4) Uiso 0.50 1 d PDU G 2 C44B C -0.0779(17) 0.4303(16) -0.0807(17) 0.143(8) Uiso 0.50 1 d PDU G 2 C45B C -0.0686(17) 0.4486(15) 0.0489(13) 0.146(6) Uiso 0.50 1 d PDU G 2 C46B C -0.2225(18) 0.3425(16) 0.0249(15) 0.149(4) Uiso 0.50 1 d PDU G 2 C47B C -0.290(2) 0.2783(17) 0.0093(18) 0.153(4) Uiso 0.50 1 d PDU G 2 C48B C -0.316(2) 0.2828(19) 0.060(2) 0.156(4) Uiso 0.50 1 d PDU G 2 C49B C -0.354(3) 0.214(2) 0.062(2) 0.166(7) Uiso 0.50 1 d PDU G 2 N11B N 0.5622(16) 0.4187(15) 0.0768(15) 0.211(7) Uiso 0.50 1 d PDU H 2 N12B N 0.6581(16) 0.4976(15) 0.1774(14) 0.217(7) Uiso 0.50 1 d PDU H 2 C51B C 0.593(2) 0.3868(16) 0.117(2) 0.214(8) Uiso 0.50 1 d PDU H 2 C52B C 0.652(2) 0.4362(18) 0.1791(18) 0.215(8) Uiso 0.50 1 d PDU H 2 C53B C 0.6035(18) 0.4855(15) 0.1128(15) 0.214(7) Uiso 0.50 1 d PDU H 2 C54B C 0.499(2) 0.385(2) 0.0080(17) 0.224(10) Uiso 0.50 1 d PDU H 2 C55B C 0.591(3) 0.5402(19) 0.096(2) 0.209(9) Uiso 0.50 1 d PDU H 2 C56B C 0.709(2) 0.5648(17) 0.2271(17) 0.212(7) Uiso 0.50 1 d PDU H 2 C57B C 0.684(3) 0.6158(18) 0.212(2) 0.219(8) Uiso 0.50 1 d PDU H 2 C58B C 0.741(3) 0.6901(19) 0.258(2) 0.213(8) Uiso 0.50 1 d PDU H 2 C59B C 0.716(3) 0.7402(18) 0.233(2) 0.170(12) Uiso 0.50 1 d PDU H 2 N13 N -0.0992(13) 0.0270(10) 0.0542(12) 0.158(6) Uiso 0.50 1 d PDU . . N14 N -0.1569(13) 0.0513(11) 0.0982(12) 0.166(6) Uiso 0.50 1 d PDU . . C61 C -0.0741(16) 0.0185(14) 0.1168(14) 0.163(6) Uiso 0.50 1 d PDU . . C62 C -0.1094(18) 0.0332(16) 0.1441(13) 0.163(6) Uiso 0.50 1 d PDU . . C63 C -0.1500(16) 0.0459(15) 0.0451(13) 0.161(6) Uiso 0.50 1 d PDU . . C64 C -0.076(2) 0.0161(17) 0.0095(17) 0.158(8) Uiso 0.50 1 d PDU . . C65 C -0.1908(19) 0.0631(18) -0.0119(15) 0.146(8) Uiso 0.50 1 d PDU . . C66 C -0.2060(18) 0.0721(17) 0.1013(18) 0.164(6) Uiso 0.50 1 d PDU . . C67 C -0.235(2) 0.060(2) 0.1431(17) 0.171(7) Uiso 0.50 1 d PDU . . C68 C -0.321(2) 0.044(2) 0.105(2) 0.178(7) Uiso 0.50 1 d PDU . . C69 C -0.367(2) -0.014(2) 0.040(2) 0.196(10) Uiso 0.50 1 d PDU . . N15 N 0.8659(13) 0.6950(16) 0.4343(13) 0.190(7) Uiso 0.50 1 d PDU . . N16 N 0.8396(13) 0.6219(13) 0.4810(14) 0.193(7) Uiso 0.50 1 d PDU . . C71 C 0.8581(18) 0.6415(17) 0.4009(16) 0.195(6) Uiso 0.50 1 d PDU . . C72 C 0.842(2) 0.5962(16) 0.4277(17) 0.191(7) Uiso 0.50 1 d PDU . . C73 C 0.8565(19) 0.6863(14) 0.4855(15) 0.191(7) Uiso 0.50 1 d PDU . . C74 C 0.884(2) 0.7546(18) 0.417(2) 0.197(9) Uiso 0.50 1 d PDU . . C75 C 0.861(3) 0.7387(19) 0.5283(19) 0.194(9) Uiso 0.50 1 d PDU . . C76 C 0.8192(19) 0.5839(18) 0.5193(17) 0.194(7) Uiso 0.50 1 d PDU . . C77 C 0.754(2) 0.5116(17) 0.487(2) 0.198(7) Uiso 0.50 1 d PDU . . C78 C 0.687(2) 0.500(2) 0.498(3) 0.195(8) Uiso 0.50 1 d PDU . . C79 C 0.634(2) 0.424(2) 0.479(3) 0.188(12) Uiso 0.50 1 d PDU . . N17 N 0.1200(14) -0.0353(11) 0.1847(12) 0.172(6) Uiso 0.50 1 d PDU . . N18 N 0.1531(14) -0.0557(11) 0.2781(11) 0.171(6) Uiso 0.50 1 d PDU . . C81 C 0.1716(17) -0.0560(15) 0.1937(15) 0.167(7) Uiso 0.50 1 d PDU . . C82 C 0.1918(17) -0.0684(17) 0.2528(16) 0.171(6) Uiso 0.50 1 d PDU . . C83 C 0.1093(17) -0.0345(15) 0.2344(14) 0.170(6) Uiso 0.50 1 d PDU . . C85 C 0.060(2) -0.017(2) 0.248(2) 0.176(7) Uiso 0.50 1 d PDU . . C84 C 0.082(2) -0.0171(18) 0.1270(15) 0.163(9) Uiso 0.50 1 d PDU . . C86 C 0.153(2) -0.0583(15) 0.3384(14) 0.172(6) Uiso 0.50 1 d PDU . . C87 C 0.224(2) 0.0131(17) 0.3984(16) 0.176(7) Uiso 0.50 1 d PDU . . C88 C 0.192(2) 0.0575(17) 0.402(2) 0.179(7) Uiso 0.50 1 d PDU . . C89 C 0.251(2) 0.1332(16) 0.444(2) 0.153(11) Uiso 0.50 1 d PDU . . 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 Ga1 0.0402(5) 0.0452(6) 0.0639(7) 0.0192(5) 0.0260(5) 0.0278(5) Ga2 0.0331(5) 0.0385(5) 0.0491(5) 0.0204(4) 0.0213(4) 0.0218(4) Ga3 0.0270(5) 0.0398(5) 0.0491(6) 0.0161(4) 0.0153(4) 0.0187(4) Ga4 0.0388(5) 0.0412(5) 0.0451(5) 0.0128(4) 0.0196(4) 0.0257(4) Ga5 0.0296(4) 0.0352(5) 0.0422(5) 0.0183(4) 0.0199(4) 0.0175(4) Ga6 0.0273(4) 0.0331(5) 0.0385(5) 0.0137(4) 0.0160(4) 0.0161(4) Cu6 0.0273(4) 0.0331(5) 0.0385(5) 0.0137(4) 0.0160(4) 0.0161(4) Ga7 0.0285(5) 0.0341(5) 0.0372(5) 0.0127(4) 0.0161(4) 0.0180(4) Cu7 0.0285(5) 0.0341(5) 0.0372(5) 0.0127(4) 0.0161(4) 0.0180(4) Ga8 0.0266(4) 0.0360(5) 0.0376(5) 0.0132(4) 0.0136(4) 0.0129(4) Ga9 0.0286(5) 0.0349(5) 0.0375(5) 0.0135(4) 0.0161(4) 0.0168(4) Cu9 0.0286(5) 0.0349(5) 0.0375(5) 0.0135(4) 0.0161(4) 0.0168(4) Ga10 0.0347(5) 0.0374(5) 0.0360(5) 0.0096(4) 0.0169(4) 0.0203(4) Ga11 0.0402(5) 0.0500(6) 0.0583(6) 0.0292(5) 0.0344(5) 0.0278(5) Ga12 0.0327(5) 0.0368(5) 0.0422(5) 0.0162(4) 0.0229(4) 0.0194(4) Cu12 0.0327(5) 0.0368(5) 0.0422(5) 0.0162(4) 0.0229(4) 0.0194(4) Ga13 0.0310(5) 0.0388(5) 0.0436(5) 0.0181(4) 0.0215(4) 0.0202(4) Cu13 0.0310(5) 0.0388(5) 0.0436(5) 0.0181(4) 0.0215(4) 0.0202(4) Ga14 0.0311(5) 0.0311(5) 0.0368(5) 0.0120(4) 0.0179(4) 0.0139(4) Cu14 0.0311(5) 0.0311(5) 0.0368(5) 0.0120(4) 0.0179(4) 0.0139(4) Ga15 0.0312(5) 0.0376(5) 0.0342(5) 0.0128(4) 0.0159(4) 0.0191(4) Cu15 0.0312(5) 0.0376(5) 0.0342(5) 0.0128(4) 0.0159(4) 0.0191(4) Ga16 0.0336(5) 0.0334(5) 0.0422(5) 0.0115(4) 0.0162(4) 0.0096(4) Ga17 0.0322(5) 0.0334(5) 0.0355(5) 0.0129(4) 0.0161(4) 0.0146(4) Cu17 0.0322(5) 0.0334(5) 0.0355(5) 0.0129(4) 0.0161(4) 0.0146(4) Ga18 0.0333(5) 0.0370(5) 0.0323(5) 0.0135(4) 0.0161(4) 0.0180(4) Cu18 0.0333(5) 0.0370(5) 0.0323(5) 0.0135(4) 0.0161(4) 0.0180(4) Ga19 0.0412(5) 0.0472(6) 0.0326(5) 0.0111(4) 0.0159(4) 0.0247(5) Ga20 0.0422(6) 0.0632(7) 0.0620(7) 0.0272(5) 0.0360(5) 0.0310(5) Ga21 0.0455(6) 0.0464(6) 0.0560(6) 0.0182(5) 0.0351(5) 0.0260(5) Ga22 0.0333(5) 0.0584(6) 0.0495(6) 0.0243(5) 0.0243(5) 0.0277(5) Ga23 0.0438(5) 0.0360(5) 0.0431(5) 0.0128(4) 0.0266(5) 0.0212(4) Ga24 0.0354(5) 0.0406(5) 0.0424(5) 0.0169(4) 0.0225(4) 0.0220(4) Cu24 0.0354(5) 0.0406(5) 0.0424(5) 0.0169(4) 0.0225(4) 0.0220(4) Ga25 0.0284(5) 0.0449(5) 0.0411(5) 0.0171(4) 0.0155(4) 0.0208(4) Ga26 0.0511(6) 0.0316(5) 0.0448(5) 0.0092(4) 0.0268(5) 0.0154(4) Ga27 0.0365(5) 0.0322(5) 0.0379(5) 0.0143(4) 0.0193(4) 0.0176(4) Cu27 0.0365(5) 0.0322(5) 0.0379(5) 0.0143(4) 0.0193(4) 0.0176(4) Ga28 0.0358(5) 0.0393(5) 0.0360(5) 0.0146(4) 0.0184(4) 0.0197(4) Cu28 0.0358(5) 0.0393(5) 0.0360(5) 0.0146(4) 0.0184(4) 0.0197(4) Ga29 0.0336(5) 0.0534(6) 0.0358(5) 0.0160(4) 0.0139(4) 0.0232(4) Ga30 0.0580(7) 0.0356(5) 0.0557(6) 0.0148(5) 0.0273(6) 0.0137(5) Ga31 0.0452(5) 0.0324(5) 0.0436(5) 0.0164(4) 0.0225(5) 0.0140(4) Ga32 0.0384(5) 0.0367(5) 0.0376(5) 0.0184(4) 0.0200(4) 0.0182(4) Ga33 0.0433(5) 0.0450(5) 0.0343(5) 0.0179(4) 0.0179(4) 0.0209(4) Ga34 0.0489(6) 0.0596(7) 0.0335(5) 0.0159(5) 0.0151(5) 0.0286(5) Cu1 0.0278(5) 0.0310(5) 0.0334(5) 0.0124(4) 0.0158(4) 0.0154(4) S2 0.0415(12) 0.0448(13) 0.0652(15) 0.0279(11) 0.0270(12) 0.0285(11) S3 0.0316(11) 0.0489(13) 0.0597(14) 0.0230(11) 0.0218(11) 0.0259(10) S4 0.0483(13) 0.0487(13) 0.0598(15) 0.0160(11) 0.0250(12) 0.0344(11) S5 0.0361(11) 0.0384(11) 0.0496(12) 0.0248(10) 0.0242(10) 0.0232(9) S6 0.0268(10) 0.0375(11) 0.0442(11) 0.0168(9) 0.0163(9) 0.0183(9) S7 0.0323(10) 0.0356(11) 0.0438(11) 0.0142(9) 0.0181(9) 0.0209(9) S8 0.0255(10) 0.0413(12) 0.0524(13) 0.0158(10) 0.0134(10) 0.0157(9) S9 0.0318(11) 0.0398(11) 0.0443(12) 0.0146(9) 0.0183(9) 0.0213(9) S10 0.0438(12) 0.0413(12) 0.0441(12) 0.0110(10) 0.0223(10) 0.0269(10) S11 0.0445(12) 0.0488(13) 0.0624(14) 0.0342(11) 0.0372(12) 0.0292(11) S12 0.0325(10) 0.0332(10) 0.0376(11) 0.0143(9) 0.0192(9) 0.0161(9) S13 0.0278(10) 0.0329(10) 0.0403(11) 0.0145(9) 0.0170(9) 0.0160(8) S14 0.0275(10) 0.0350(10) 0.0342(10) 0.0119(8) 0.0150(9) 0.0128(8) S15 0.0260(9) 0.0307(10) 0.0337(10) 0.0115(8) 0.0140(8) 0.0152(8) S16 0.0299(10) 0.0349(10) 0.0360(10) 0.0102(9) 0.0148(9) 0.0173(9) S17 0.0286(10) 0.0381(11) 0.0417(12) 0.0125(9) 0.0137(9) 0.0102(9) S18 0.0286(10) 0.0349(10) 0.0362(10) 0.0126(9) 0.0162(9) 0.0136(8) S19 0.0338(11) 0.0358(11) 0.0381(11) 0.0130(9) 0.0188(9) 0.0178(9) S20 0.0474(13) 0.0481(13) 0.0360(11) 0.0101(10) 0.0196(10) 0.0283(11) S21 0.0419(12) 0.0575(14) 0.0608(14) 0.0286(12) 0.0368(12) 0.0269(11) S22 0.0397(12) 0.0437(12) 0.0499(12) 0.0207(10) 0.0302(10) 0.0236(10) S23 0.0329(11) 0.0446(12) 0.0500(12) 0.0213(10) 0.0257(10) 0.0226(9) S24 0.0380(11) 0.0355(11) 0.0385(11) 0.0139(9) 0.0221(9) 0.0191(9) S25 0.0286(10) 0.0336(10) 0.0368(10) 0.0145(8) 0.0187(9) 0.0173(8) S26 0.0296(10) 0.0374(11) 0.0424(11) 0.0156(9) 0.0171(9) 0.0188(9) S27 0.0407(12) 0.0327(11) 0.0399(11) 0.0099(9) 0.0208(10) 0.0123(9) S28 0.0305(10) 0.0296(10) 0.0328(10) 0.0109(8) 0.0167(8) 0.0139(8) S29 0.0280(10) 0.0323(10) 0.0326(10) 0.0115(8) 0.0146(8) 0.0153(8) S30 0.0341(11) 0.0446(12) 0.0331(10) 0.0123(9) 0.0129(9) 0.0210(9) S31 0.0422(13) 0.0362(12) 0.0517(14) 0.0109(10) 0.0176(11) 0.0053(10) S32 0.0351(11) 0.0321(10) 0.0397(11) 0.0128(9) 0.0179(9) 0.0119(9) S33 0.0357(11) 0.0369(11) 0.0364(11) 0.0164(9) 0.0202(9) 0.0179(9) S34 0.0384(11) 0.0442(12) 0.0327(10) 0.0147(9) 0.0171(9) 0.0212(10) S35 0.0526(14) 0.0598(15) 0.0325(11) 0.0102(10) 0.0168(11) 0.0310(12) S36 0.0535(14) 0.0609(15) 0.0680(16) 0.0241(13) 0.0448(13) 0.0332(12) S37 0.0398(13) 0.0752(17) 0.0629(15) 0.0301(13) 0.0337(12) 0.0342(12) S38 0.0521(13) 0.0439(12) 0.0547(13) 0.0148(11) 0.0361(12) 0.0268(11) S39 0.0414(12) 0.0482(13) 0.0519(13) 0.0220(11) 0.0292(11) 0.0279(10) S40 0.0297(11) 0.0556(14) 0.0511(13) 0.0226(11) 0.0201(10) 0.0246(10) S41 0.0595(15) 0.0349(11) 0.0518(13) 0.0078(10) 0.0342(12) 0.0199(11) S42 0.0416(12) 0.0370(11) 0.0429(11) 0.0159(9) 0.0242(10) 0.0229(9) S43 0.0333(11) 0.0403(11) 0.0418(11) 0.0170(9) 0.0189(9) 0.0212(9) S44 0.0292(11) 0.0553(14) 0.0418(12) 0.0164(10) 0.0133(10) 0.0226(10) S45 0.0658(16) 0.0316(12) 0.0603(15) 0.0062(11) 0.0334(14) 0.0120(11) S46 0.0476(12) 0.0312(11) 0.0449(12) 0.0148(9) 0.0253(11) 0.0186(10) S47 0.0376(11) 0.0376(11) 0.0379(11) 0.0166(9) 0.0202(9) 0.0208(9) S48 0.0385(11) 0.0460(12) 0.0360(11) 0.0170(9) 0.0171(10) 0.0221(10) S49 0.0420(13) 0.0655(16) 0.0350(12) 0.0160(11) 0.0119(10) 0.0277(12) S51 0.0553(14) 0.0331(12) 0.0555(14) 0.0173(10) 0.0278(12) 0.0125(10) S52 0.0486(13) 0.0369(11) 0.0432(12) 0.0220(10) 0.0234(11) 0.0168(10) S53 0.0472(13) 0.0425(12) 0.0401(11) 0.0219(10) 0.0232(10) 0.0205(10) S54 0.0552(14) 0.0581(15) 0.0364(12) 0.0222(11) 0.0191(11) 0.0283(12) S55 0.0704(18) 0.092(2) 0.0341(13) 0.0209(14) 0.0167(13) 0.0406(17) S50 0.087(4) 0.042(2) 0.079(3) 0.016(2) 0.024(3) 0.003(2) S1 0.068(6) 0.066(6) 0.079(6) 0.023(5) 0.042(5) 0.046(5) _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 Ga1 N3 2.036(19) . ? Ga1 S4 2.258(3) . ? Ga1 S3 2.260(3) . ? Ga1 S2 2.263(3) . ? Ga1 S1 2.304(10) . ? Ga2 S2 2.251(2) . ? Ga2 S5 2.254(2) . ? Ga2 S7 2.314(2) . ? Ga2 S6 2.314(2) . ? Ga3 S3 2.249(2) . ? Ga3 S8 2.252(2) . ? Ga3 S6 2.314(2) . ? Ga3 S9 2.320(3) . ? Ga4 S4 2.250(2) . ? Ga4 S10 2.253(3) . ? Ga4 S7 2.313(2) . ? Ga4 S9 2.316(2) . ? Ga5 S11 2.261(2) . ? Ga5 S5 2.265(2) . ? Ga5 S13 2.306(2) . ? Ga5 S12 2.307(2) . ? Ga6 S15 2.273(2) . ? Ga6 S14 2.286(2) . ? Ga6 S12 2.288(2) . ? Ga6 S6 2.296(2) . ? Ga7 S15 2.271(2) . ? Ga7 S13 2.282(2) . ? Ga7 S16 2.290(2) . ? Ga7 S7 2.297(2) . ? Ga8 S17 2.262(2) . ? Ga8 S8 2.264(2) . ? Ga8 S18 2.301(2) . ? Ga8 S14 2.310(2) . ? Ga9 S15 2.267(2) . ? Ga9 S18 2.280(2) . ? Ga9 S19 2.292(2) . ? Ga9 S9 2.295(2) . ? Ga10 S10 2.258(2) . ? Ga10 S20 2.259(2) . ? Ga10 S16 2.306(2) . ? Ga10 S19 2.316(2) . ? Ga11 S21 2.246(2) . ? Ga11 S11 2.254(2) . ? Ga11 S22 2.316(3) . ? Ga11 S23 2.319(3) . ? Ga12 S25 2.267(2) . ? Ga12 S12 2.286(2) . ? Ga12 S24 2.287(2) . ? Ga12 S22 2.295(2) . ? Ga13 S25 2.271(2) . ? Ga13 S23 2.289(2) . ? Ga13 S13 2.290(2) . ? Ga13 S26 2.295(2) . ? Ga14 S28 2.264(2) . ? Ga14 S24 2.286(2) . ? Ga14 S14 2.289(2) . ? Ga14 S27 2.293(2) . ? Ga15 S29 2.267(2) . ? Ga15 S16 2.285(2) . ? Ga15 S26 2.288(2) . ? Ga15 S30 2.294(2) . ? Ga16 S31 2.249(3) . ? Ga16 S17 2.253(3) . ? Ga16 S32 2.307(2) . ? Ga16 S27 2.321(3) . ? Ga17 S28 2.279(2) . ? Ga17 S33 2.288(2) . ? Ga17 S18 2.288(2) . ? Ga17 S32 2.298(2) . ? Ga18 S29 2.269(2) . ? Ga18 S33 2.283(2) . ? Ga18 S19 2.292(2) . ? Ga18 S34 2.293(2) . ? Ga19 S35 2.241(3) . ? Ga19 S20 2.252(3) . ? Ga19 S30 2.315(3) . ? Ga19 S34 2.323(2) . ? Ga20 N1 2.023(8) . ? Ga20 S36 2.253(3) . ? Ga20 S21 2.254(3) . ? Ga20 S37 2.257(3) . ? Ga21 S36 2.240(3) . ? Ga21 S38 2.253(3) . ? Ga21 S22 2.315(2) . ? Ga21 S39 2.324(3) . ? Ga22 S37 2.241(3) . ? Ga22 S40 2.253(3) . ? Ga22 S23 2.311(2) . ? Ga22 S39 2.316(3) . ? Ga23 S41 2.250(3) . ? Ga23 S38 2.260(3) . ? Ga23 S24 2.305(2) . ? Ga23 S42 2.311(2) . ? Ga24 S25 2.273(2) . ? Ga24 S43 2.282(2) . ? Ga24 S42 2.290(2) . ? Ga24 S39 2.292(2) . ? Ga25 S44 2.262(3) . ? Ga25 S40 2.262(3) . ? Ga25 S43 2.299(2) . ? Ga25 S26 2.312(2) . ? Ga26 S45 2.239(3) . ? Ga26 S41 2.249(3) . ? Ga26 S46 2.314(3) . ? Ga26 S27 2.323(3) . ? Ga27 S28 2.268(2) . ? Ga27 S47 2.278(2) . ? Ga27 S46 2.288(2) . ? Ga27 S42 2.289(2) . ? Ga28 S29 2.276(2) . ? Ga28 S43 2.284(2) . ? Ga28 S47 2.289(2) . ? Ga28 S48 2.297(2) . ? Ga29 S44 2.247(3) . ? Ga29 S49 2.248(3) . ? Ga29 S48 2.312(3) . ? Ga29 S30 2.314(2) . ? Ga30 N5 1.93(3) . ? Ga30 S45 2.260(3) . ? Ga30 S51 2.265(3) . ? Ga30 S31 2.267(3) . ? Ga30 S50 2.288(5) . ? Ga31 S51 2.244(3) . ? Ga31 S52 2.250(3) . ? Ga31 S32 2.311(2) . ? Ga31 S46 2.322(3) . ? Ga32 S53 2.260(2) . ? Ga32 S52 2.262(2) . ? Ga32 S47 2.303(2) . ? Ga32 S33 2.305(2) . ? Ga33 S54 2.243(3) . ? Ga33 S53 2.250(3) . ? Ga33 S48 2.313(3) . ? Ga33 S34 2.319(2) . ? Ga34 S35 2.264(3) . ? Ga34 S54 2.269(3) . ? Ga34 S49 2.280(3) . ? Ga34 S55 2.293(3) . ? Cu1 S28 2.274(2) . ? Cu1 S25 2.274(2) . ? Cu1 S29 2.276(2) . ? Cu1 S15 2.280(2) . ? N1 C3 1.323(12) . ? N1 C1 1.398(13) . ? N2 C3 1.359(12) . ? N2 C2 1.370(13) . ? N2 C5 1.489(13) . ? C1 C2 1.380(15) . ? C3 C4 1.493(14) . ? C5 C6 1.480(16) . ? C6 C7 1.477(19) . ? C7 C8 1.70(2) . ? N3 C11 1.35(2) . ? N3 C13 1.35(2) . ? N4 C12 1.319(18) . ? N4 C13 1.349(17) . ? N4 C15 1.496(17) . ? C11 C12 1.38(2) . ? C13 C14 1.415(18) . ? C15 C16 1.50(2) . ? C16 C17 1.46(2) . ? C17 C18 1.54(2) . ? N5 C23 1.32(2) . ? N5 C21 1.37(3) . ? N6 C22 1.35(2) . ? N6 C23 1.36(2) . ? N6 C25 1.46(2) . ? C21 C22 1.35(2) . ? C23 C24 1.47(2) . ? C25 C26 1.55(3) . ? C26 C27 1.50(3) . ? C27 C28 1.48(3) . ? N7 C33 1.33(2) . ? N7 C31 1.38(2) . ? N7 C34 1.441(19) . ? N8 C33 1.335(19) . ? N8 C32 1.37(2) . ? N8 C36 1.44(2) . ? C31 C32 1.34(2) . ? C33 C35 1.47(2) . ? C36 C37 1.45(2) . ? C37 C38 1.53(3) . ? C38 C39 1.56(3) . ? N9 C43 1.31(2) . ? N9 C41 1.37(2) . ? N9 C44 1.48(2) . ? N10 C42 1.35(2) . ? N10 C43 1.39(2) . ? N10 C46 1.42(2) . ? C41 C42 1.37(2) . ? C43 C45 1.46(2) . ? C46 C47 1.50(2) . ? C47 C48 1.48(3) . ? C48 C49 1.51(3) . ? N7B C33B 1.24(2) . ? N7B C31B 1.43(2) . ? N7B C34B 1.46(2) . ? N8B C33B 1.34(2) . ? N8B C32B 1.37(2) . ? N8B C36B 1.40(2) . ? C36B C37B 1.40(2) . ? C33B C35B 1.47(2) . ? C31B C32B 1.25(2) . ? C37B C38B 1.53(3) . ? C38B C39B 1.53(3) . ? N9B C41B 1.35(2) . ? N9B C43B 1.36(2) . ? N9B C44B 1.41(2) . ? N10B C43B 1.31(2) . ? N10B C42B 1.36(2) . ? N10B C46B 1.461(19) . ? C41B C42B 1.36(2) . ? C43B C45B 1.46(2) . ? C46B C47B 1.46(2) . ? C47B C48B 1.56(3) . ? C48B C49B 1.48(3) . ? N11B C53B 1.34(2) . ? N11B C51B 1.38(2) . ? N11B C54B 1.42(2) . ? N12B C53B 1.37(2) . ? N12B C52B 1.37(2) . ? N12B C56B 1.43(2) . ? C51B C52B 1.37(2) . ? C53B C55B 1.45(2) . ? C56B C57B 1.50(3) . ? C57B C58B 1.52(3) . ? C58B C59B 1.54(3) . ? N13 C63 1.32(2) . ? N13 C61 1.40(2) . ? N13 C64 1.42(2) . ? N14 C63 1.34(2) . ? N14 C62 1.38(2) . ? N14 C66 1.40(2) . ? C61 C62 1.34(2) . ? C63 C65 1.46(2) . ? C66 C67 1.41(2) . ? C67 C68 1.55(3) . ? C68 C69 1.50(3) . ? N15 C71 1.30(2) . ? N15 C73 1.35(2) . ? N15 C74 1.41(2) . ? N16 C73 1.35(2) . ? N16 C72 1.38(2) . ? N16 C76 1.42(2) . ? C71 C72 1.28(3) . ? C73 C75 1.44(2) . ? C76 C77 1.49(3) . ? C77 C78 1.56(3) . ? C78 C79 1.52(3) . ? N17 C83 1.31(2) . ? N17 C81 1.37(2) . ? N17 C84 1.46(2) . ? N18 C82 1.36(2) . ? N18 C83 1.37(2) . ? N18 C86 1.45(2) . ? C81 C82 1.37(2) . ? C83 C85 1.47(2) . ? C86 C87 1.61(2) . ? C87 C88 1.48(3) . ? C88 C89 1.52(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Ga1 S4 101.5(6) . . ? N3 Ga1 S3 102.1(6) . . ? S4 Ga1 S3 115.72(10) . . ? N3 Ga1 S2 104.4(7) . . ? S4 Ga1 S2 115.07(10) . . ? S3 Ga1 S2 115.21(10) . . ? N3 Ga1 S1 5.0(8) . . ? S4 Ga1 S1 105.4(3) . . ? S3 Ga1 S1 102.8(3) . . ? S2 Ga1 S1 99.7(3) . . ? S2 Ga2 S5 108.71(9) . . ? S2 Ga2 S7 108.55(9) . . ? S5 Ga2 S7 109.35(9) . . ? S2 Ga2 S6 108.19(9) . . ? S5 Ga2 S6 109.23(9) . . ? S7 Ga2 S6 112.73(8) . . ? S3 Ga3 S8 109.17(9) . . ? S3 Ga3 S6 108.58(9) . . ? S8 Ga3 S6 109.19(9) . . ? S3 Ga3 S9 107.46(9) . . ? S8 Ga3 S9 110.31(9) . . ? S6 Ga3 S9 112.07(8) . . ? S4 Ga4 S10 108.16(9) . . ? S4 Ga4 S7 107.34(9) . . ? S10 Ga4 S7 110.02(9) . . ? S4 Ga4 S9 108.62(10) . . ? S10 Ga4 S9 109.00(9) . . ? S7 Ga4 S9 113.55(9) . . ? S11 Ga5 S5 107.49(8) . . ? S11 Ga5 S13 108.75(9) . . ? S5 Ga5 S13 109.33(9) . . ? S11 Ga5 S12 109.21(9) . . ? S5 Ga5 S12 107.81(9) . . ? S13 Ga5 S12 114.06(8) . . ? S15 Ga6 S14 112.01(8) . . ? S15 Ga6 S12 111.54(8) . . ? S14 Ga6 S12 107.06(8) . . ? S15 Ga6 S6 110.88(8) . . ? S14 Ga6 S6 107.20(9) . . ? S12 Ga6 S6 107.94(8) . . ? S15 Ga7 S13 112.17(8) . . ? S15 Ga7 S16 111.60(8) . . ? S13 Ga7 S16 107.08(8) . . ? S15 Ga7 S7 110.79(8) . . ? S13 Ga7 S7 107.27(8) . . ? S16 Ga7 S7 107.69(8) . . ? S17 Ga8 S8 107.67(9) . . ? S17 Ga8 S18 108.76(8) . . ? S8 Ga8 S18 109.51(9) . . ? S17 Ga8 S14 108.54(9) . . ? S8 Ga8 S14 108.85(9) . . ? S18 Ga8 S14 113.35(8) . . ? S15 Ga9 S18 111.75(8) . . ? S15 Ga9 S19 111.78(8) . . ? S18 Ga9 S19 106.97(8) . . ? S15 Ga9 S9 111.40(8) . . ? S18 Ga9 S9 107.27(9) . . ? S19 Ga9 S9 107.40(8) . . ? S10 Ga10 S20 107.83(9) . . ? S10 Ga10 S16 108.85(9) . . ? S20 Ga10 S16 108.52(9) . . ? S10 Ga10 S19 107.92(9) . . ? S20 Ga10 S19 109.17(9) . . ? S16 Ga10 S19 114.37(8) . . ? S21 Ga11 S11 109.49(9) . . ? S21 Ga11 S22 108.56(10) . . ? S11 Ga11 S22 108.87(10) . . ? S21 Ga11 S23 108.02(9) . . ? S11 Ga11 S23 109.94(9) . . ? S22 Ga11 S23 111.92(8) . . ? S25 Ga12 S12 112.26(8) . . ? S25 Ga12 S24 111.57(8) . . ? S12 Ga12 S24 106.64(9) . . ? S25 Ga12 S22 111.45(9) . . ? S12 Ga12 S22 107.12(8) . . ? S24 Ga12 S22 107.52(9) . . ? S25 Ga13 S23 110.74(9) . . ? S25 Ga13 S13 112.06(8) . . ? S23 Ga13 S13 107.34(8) . . ? S25 Ga13 S26 111.82(8) . . ? S23 Ga13 S26 107.42(9) . . ? S13 Ga13 S26 107.22(8) . . ? S28 Ga14 S24 111.56(8) . . ? S28 Ga14 S14 111.90(8) . . ? S24 Ga14 S14 107.13(8) . . ? S28 Ga14 S27 111.03(8) . . ? S24 Ga14 S27 107.12(9) . . ? S14 Ga14 S27 107.87(9) . . ? S29 Ga15 S16 112.30(8) . . ? S29 Ga15 S26 112.12(8) . . ? S16 Ga15 S26 106.55(8) . . ? S29 Ga15 S30 110.65(8) . . ? S16 Ga15 S30 107.86(8) . . ? S26 Ga15 S30 107.09(9) . . ? S31 Ga16 S17 108.63(10) . . ? S31 Ga16 S32 108.70(9) . . ? S17 Ga16 S32 109.15(9) . . ? S31 Ga16 S27 107.24(10) . . ? S17 Ga16 S27 110.02(9) . . ? S32 Ga16 S27 112.99(9) . . ? S28 Ga17 S33 112.12(8) . . ? S28 Ga17 S18 111.31(8) . . ? S33 Ga17 S18 107.17(8) . . ? S28 Ga17 S32 110.76(9) . . ? S33 Ga17 S32 107.36(8) . . ? S18 Ga17 S32 107.91(9) . . ? S29 Ga18 S33 112.47(8) . . ? S29 Ga18 S19 111.79(8) . . ? S33 Ga18 S19 106.80(9) . . ? S29 Ga18 S34 110.91(8) . . ? S33 Ga18 S34 107.39(8) . . ? S19 Ga18 S34 107.19(8) . . ? S35 Ga19 S20 108.98(9) . . ? S35 Ga19 S30 109.72(9) . . ? S20 Ga19 S30 108.59(9) . . ? S35 Ga19 S34 107.81(9) . . ? S20 Ga19 S34 109.56(9) . . ? S30 Ga19 S34 112.13(9) . . ? N1 Ga20 S36 101.9(2) . . ? N1 Ga20 S21 103.5(2) . . ? S36 Ga20 S21 115.85(11) . . ? N1 Ga20 S37 100.1(3) . . ? S36 Ga20 S37 116.21(11) . . ? S21 Ga20 S37 115.61(11) . . ? S36 Ga21 S38 108.62(10) . . ? S36 Ga21 S22 109.03(10) . . ? S38 Ga21 S22 108.66(10) . . ? S36 Ga21 S39 108.32(10) . . ? S38 Ga21 S39 109.27(9) . . ? S22 Ga21 S39 112.87(9) . . ? S37 Ga22 S40 108.14(10) . . ? S37 Ga22 S23 108.65(10) . . ? S40 Ga22 S23 109.07(9) . . ? S37 Ga22 S39 107.65(10) . . ? S40 Ga22 S39 110.31(9) . . ? S23 Ga22 S39 112.88(9) . . ? S41 Ga23 S38 107.23(9) . . ? S41 Ga23 S24 110.00(10) . . ? S38 Ga23 S24 107.68(9) . . ? S41 Ga23 S42 108.13(9) . . ? S38 Ga23 S42 109.52(10) . . ? S24 Ga23 S42 114.07(8) . . ? S25 Ga24 S43 111.96(8) . . ? S25 Ga24 S42 111.58(9) . . ? S43 Ga24 S42 107.17(8) . . ? S25 Ga24 S39 111.29(8) . . ? S43 Ga24 S39 107.83(9) . . ? S42 Ga24 S39 106.74(9) . . ? S44 Ga25 S40 107.81(9) . . ? S44 Ga25 S43 108.51(9) . . ? S40 Ga25 S43 108.55(9) . . ? S44 Ga25 S26 109.38(9) . . ? S40 Ga25 S26 108.03(9) . . ? S43 Ga25 S26 114.37(9) . . ? S45 Ga26 S41 108.45(10) . . ? S45 Ga26 S46 108.18(10) . . ? S41 Ga26 S46 109.41(10) . . ? S45 Ga26 S27 108.83(11) . . ? S41 Ga26 S27 109.61(9) . . ? S46 Ga26 S27 112.28(9) . . ? S28 Ga27 S47 111.35(8) . . ? S28 Ga27 S46 111.38(9) . . ? S47 Ga27 S46 107.01(8) . . ? S28 Ga27 S42 112.32(8) . . ? S47 Ga27 S42 107.29(9) . . ? S46 Ga27 S42 107.20(9) . . ? S29 Ga28 S43 112.07(8) . . ? S29 Ga28 S47 110.55(9) . . ? S43 Ga28 S47 107.56(9) . . ? S29 Ga28 S48 111.33(9) . . ? S43 Ga28 S48 107.65(9) . . ? S47 Ga28 S48 107.48(8) . . ? S44 Ga29 S49 109.47(10) . . ? S44 Ga29 S48 108.99(10) . . ? S49 Ga29 S48 108.24(9) . . ? S44 Ga29 S30 109.70(9) . . ? S49 Ga29 S30 107.41(10) . . ? S48 Ga29 S30 112.96(9) . . ? N5 Ga30 S45 103.6(12) . . ? N5 Ga30 S51 99.8(12) . . ? S45 Ga30 S51 114.45(12) . . ? N5 Ga30 S31 106.6(13) . . ? S45 Ga30 S31 115.96(11) . . ? S51 Ga30 S31 114.04(11) . . ? N5 Ga30 S50 5.7(13) . . ? S45 Ga30 S50 103.4(2) . . ? S51 Ga30 S50 104.90(17) . . ? S31 Ga30 S50 101.80(18) . . ? S51 Ga31 S52 108.82(9) . . ? S51 Ga31 S32 108.05(10) . . ? S52 Ga31 S32 109.48(9) . . ? S51 Ga31 S46 108.12(10) . . ? S52 Ga31 S46 109.26(10) . . ? S32 Ga31 S46 113.02(8) . . ? S53 Ga32 S52 107.40(8) . . ? S53 Ga32 S47 108.11(9) . . ? S52 Ga32 S47 109.09(9) . . ? S53 Ga32 S33 108.74(9) . . ? S52 Ga32 S33 109.25(9) . . ? S47 Ga32 S33 114.04(8) . . ? S54 Ga33 S53 108.29(9) . . ? S54 Ga33 S48 108.75(10) . . ? S53 Ga33 S48 108.97(9) . . ? S54 Ga33 S34 107.92(10) . . ? S53 Ga33 S34 109.39(9) . . ? S48 Ga33 S34 113.40(9) . . ? S35 Ga34 S54 114.47(11) . . ? S35 Ga34 S49 113.33(11) . . ? S54 Ga34 S49 114.09(11) . . ? S35 Ga34 S55 106.64(11) . . ? S54 Ga34 S55 102.23(11) . . ? S49 Ga34 S55 104.58(11) . . ? S28 Cu1 S25 109.30(8) . . ? S28 Cu1 S29 109.55(8) . . ? S25 Cu1 S29 109.36(8) . . ? S28 Cu1 S15 109.51(8) . . ? S25 Cu1 S15 109.49(8) . . ? S29 Cu1 S15 109.63(8) . . ? Ga2 S2 Ga1 101.70(10) . . ? Ga3 S3 Ga1 102.44(10) . . ? Ga4 S4 Ga1 101.94(10) . . ? Ga2 S5 Ga5 108.69(9) . . ? Ga6 S6 Ga3 107.42(9) . . ? Ga6 S6 Ga2 106.69(9) . . ? Ga3 S6 Ga2 109.75(10) . . ? Ga7 S7 Ga4 106.37(9) . . ? Ga7 S7 Ga2 107.23(9) . . ? Ga4 S7 Ga2 108.85(9) . . ? Ga3 S8 Ga8 107.74(9) . . ? Ga9 S9 Ga4 106.15(9) . . ? Ga9 S9 Ga3 106.85(9) . . ? Ga4 S9 Ga3 109.41(9) . . ? Ga4 S10 Ga10 108.57(9) . . ? Ga11 S11 Ga5 108.21(9) . . ? Ga12 S12 Ga6 107.63(9) . . ? Ga12 S12 Ga5 106.66(9) . . ? Ga6 S12 Ga5 107.31(9) . . ? Ga7 S13 Ga13 107.03(9) . . ? Ga7 S13 Ga5 107.04(9) . . ? Ga13 S13 Ga5 107.15(9) . . ? Ga6 S14 Ga14 107.31(9) . . ? Ga6 S14 Ga8 107.05(9) . . ? Ga14 S14 Ga8 107.36(9) . . ? Ga9 S15 Ga7 110.30(9) . . ? Ga9 S15 Ga6 109.54(9) . . ? Ga7 S15 Ga6 109.91(8) . . ? Ga9 S15 Cu1 109.01(9) . . ? Ga7 S15 Cu1 109.01(9) . . ? Ga6 S15 Cu1 109.06(9) . . ? Ga15 S16 Ga7 107.57(9) . . ? Ga15 S16 Ga10 106.43(9) . . ? Ga7 S16 Ga10 107.22(9) . . ? Ga16 S17 Ga8 108.68(10) . . ? Ga9 S18 Ga17 107.75(9) . . ? Ga9 S18 Ga8 107.59(8) . . ? Ga17 S18 Ga8 107.53(9) . . ? Ga9 S19 Ga18 107.45(9) . . ? Ga9 S19 Ga10 106.88(9) . . ? Ga18 S19 Ga10 106.85(9) . . ? Ga19 S20 Ga10 108.83(10) . . ? Ga11 S21 Ga20 101.59(10) . . ? Ga12 S22 Ga21 106.84(9) . . ? Ga12 S22 Ga11 107.25(10) . . ? Ga21 S22 Ga11 109.04(10) . . ? Ga13 S23 Ga22 107.02(9) . . ? Ga13 S23 Ga11 107.44(9) . . ? Ga22 S23 Ga11 109.62(10) . . ? Ga14 S24 Ga12 107.68(9) . . ? Ga14 S24 Ga23 107.14(9) . . ? Ga12 S24 Ga23 107.21(9) . . ? Ga12 S25 Ga13 109.50(8) . . ? Ga12 S25 Ga24 110.12(9) . . ? Ga13 S25 Ga24 109.76(9) . . ? Ga12 S25 Cu1 109.06(9) . . ? Ga13 S25 Cu1 109.00(9) . . ? Ga24 S25 Cu1 109.38(9) . . ? Ga15 S26 Ga13 107.06(9) . . ? Ga15 S26 Ga25 106.78(9) . . ? Ga13 S26 Ga25 107.07(9) . . ? Ga14 S27 Ga16 106.25(10) . . ? Ga14 S27 Ga26 107.36(10) . . ? Ga16 S27 Ga26 109.44(9) . . ? Ga14 S28 Ga27 109.87(9) . . ? Ga14 S28 Cu1 109.30(8) . . ? Ga27 S28 Cu1 108.89(9) . . ? Ga14 S28 Ga17 109.83(9) . . ? Ga27 S28 Ga17 110.01(9) . . ? Cu1 S28 Ga17 108.91(9) . . ? Ga15 S29 Ga18 110.03(9) . . ? Ga15 S29 Cu1 108.85(8) . . ? Ga18 S29 Cu1 108.85(9) . . ? Ga15 S29 Ga28 109.72(9) . . ? Ga18 S29 Ga28 110.18(9) . . ? Cu1 S29 Ga28 109.19(9) . . ? Ga15 S30 Ga29 107.41(9) . . ? Ga15 S30 Ga19 107.31(9) . . ? Ga29 S30 Ga19 109.17(9) . . ? Ga16 S31 Ga30 102.85(11) . . ? Ga17 S32 Ga16 106.76(9) . . ? Ga17 S32 Ga31 106.99(10) . . ? Ga16 S32 Ga31 109.05(10) . . ? Ga18 S33 Ga17 107.17(8) . . ? Ga18 S33 Ga32 106.83(9) . . ? Ga17 S33 Ga32 106.46(9) . . ? Ga18 S34 Ga33 106.65(9) . . ? Ga18 S34 Ga19 107.47(9) . . ? Ga33 S34 Ga19 108.76(10) . . ? Ga19 S35 Ga34 103.53(10) . . ? Ga21 S36 Ga20 100.66(11) . . ? Ga22 S37 Ga20 101.28(10) . . ? Ga21 S38 Ga23 108.82(10) . . ? Ga24 S39 Ga22 105.92(10) . . ? Ga24 S39 Ga21 107.52(10) . . ? Ga22 S39 Ga21 108.78(9) . . ? Ga22 S40 Ga25 108.47(9) . . ? Ga26 S41 Ga23 108.11(10) . . ? Ga27 S42 Ga24 107.17(9) . . ? Ga27 S42 Ga23 106.55(9) . . ? Ga24 S42 Ga23 107.17(9) . . ? Ga24 S43 Ga28 107.42(9) . . ? Ga24 S43 Ga25 107.36(9) . . ? Ga28 S43 Ga25 106.61(10) . . ? Ga29 S44 Ga25 108.15(9) . . ? Ga26 S45 Ga30 102.45(11) . . ? Ga27 S46 Ga26 106.74(9) . . ? Ga27 S46 Ga31 107.06(10) . . ? Ga26 S46 Ga31 109.07(10) . . ? Ga27 S47 Ga28 107.94(9) . . ? Ga27 S47 Ga32 107.54(9) . . ? Ga28 S47 Ga32 107.95(9) . . ? Ga28 S48 Ga29 106.37(9) . . ? Ga28 S48 Ga33 106.69(9) . . ? Ga29 S48 Ga33 108.77(10) . . ? Ga29 S49 Ga34 104.64(10) . . ? Ga31 S51 Ga30 103.11(10) . . ? Ga31 S52 Ga32 107.70(9) . . ? Ga33 S53 Ga32 108.85(9) . . ? Ga33 S54 Ga34 103.51(10) . . ? C3 N1 C1 108.9(9) . . ? C3 N1 Ga20 127.6(7) . . ? C1 N1 Ga20 123.5(7) . . ? C3 N2 C2 108.7(9) . . ? C3 N2 C5 125.8(10) . . ? C2 N2 C5 125.5(10) . . ? C2 C1 N1 106.5(10) . . ? N2 C2 C1 107.2(10) . . ? N1 C3 N2 108.8(9) . . ? N1 C3 C4 126.9(10) . . ? N2 C3 C4 124.4(10) . . ? C6 C5 N2 109.9(11) . . ? C7 C6 C5 119.0(15) . . ? C6 C7 C8 100.4(14) . . ? C11 N3 C13 109.1(15) . . ? C11 N3 Ga1 120.4(15) . . ? C13 N3 Ga1 130.4(15) . . ? C12 N4 C13 112.4(13) . . ? C12 N4 C15 122.4(15) . . ? C13 N4 C15 125.2(15) . . ? N3 C11 C12 107.8(14) . . ? N4 C12 C11 105.6(14) . . ? N4 C13 N3 105.2(13) . . ? N4 C13 C14 128.7(17) . . ? N3 C13 C14 126.1(17) . . ? N4 C15 C16 114.1(15) . . ? C17 C16 C15 115.2(18) . . ? C16 C17 C18 108.8(19) . . ? C23 N5 C21 108.3(17) . . ? C23 N5 Ga30 129(2) . . ? C21 N5 Ga30 122(2) . . ? C22 N6 C23 107.0(15) . . ? C22 N6 C25 130(2) . . ? C23 N6 C25 123(2) . . ? C22 C21 N5 107.1(17) . . ? C21 C22 N6 108.5(17) . . ? N5 C23 N6 109.0(16) . . ? N5 C23 C24 129(2) . . ? N6 C23 C24 122(2) . . ? N6 C25 C26 113(2) . . ? C27 C26 C25 111(3) . . ? C28 C27 C26 118(3) . . ? C33 N7 C31 108.1(14) . . ? C33 N7 C34 125.6(18) . . ? C31 N7 C34 126.3(18) . . ? C33 N8 C32 108.2(14) . . ? C33 N8 C36 125.2(19) . . ? C32 N8 C36 126.7(19) . . ? C32 C31 N7 107.1(15) . . ? C31 C32 N8 107.7(16) . . ? N7 C33 N8 108.8(15) . . ? N7 C33 C35 124.3(17) . . ? N8 C33 C35 126.9(17) . . ? N8 C36 C37 119(2) . . ? C36 C37 C38 116(2) . . ? C37 C38 C39 106(2) . . ? C43 N9 C41 108.5(15) . . ? C43 N9 C44 125(2) . . ? C41 N9 C44 126(2) . . ? C42 N10 C43 106.5(14) . . ? C42 N10 C46 135(2) . . ? C43 N10 C46 118.4(17) . . ? C42 C41 N9 107.3(16) . . ? N10 C42 C41 108.3(16) . . ? N9 C43 N10 109.3(15) . . ? N9 C43 C45 130(2) . . ? N10 C43 C45 120.4(18) . . ? N10 C46 C47 123(2) . . ? C48 C47 C46 120(3) . . ? C47 C48 C49 119(3) . . ? C33B N7B C31B 108.0(15) . . ? C33B N7B C34B 133(2) . . ? C31B N7B C34B 119(2) . . ? C33B N8B C32B 106.4(15) . . ? C33B N8B C36B 120(2) . . ? C32B N8B C36B 133(2) . . ? N8B C36B C37B 143(3) . . ? N7B C33B N8B 109.7(16) . . ? N7B C33B C35B 135(2) . . ? N8B C33B C35B 114.7(19) . . ? C32B C31B N7B 106.3(16) . . ? C31B C32B N8B 109.4(17) . . ? C36B C37B C38B 117(3) . . ? C39B C38B C37B 113(2) . . ? C41B N9B C43B 106.3(14) . . ? C41B N9B C44B 129(2) . . ? C43B N9B C44B 125.0(19) . . ? C43B N10B C42B 108.9(15) . . ? C43B N10B C46B 124.9(19) . . ? C42B N10B C46B 126.2(18) . . ? N9B C41B C42B 108.6(16) . . ? N10B C42B C41B 106.5(15) . . ? N10B C43B N9B 109.4(15) . . ? N10B C43B C45B 126.6(19) . . ? N9B C43B C45B 122.8(19) . . ? C47B C46B N10B 118(2) . . ? C46B C47B C48B 113(2) . . ? C49B C48B C47B 108(2) . . ? C53B N11B C51B 108.2(15) . . ? C53B N11B C54B 127(2) . . ? C51B N11B C54B 125(2) . . ? C53B N12B C52B 106.3(15) . . ? C53B N12B C56B 121.1(19) . . ? C52B N12B C56B 133(2) . . ? C52B C51B N11B 106.7(16) . . ? N12B C52B C51B 109.1(17) . . ? N11B C53B N12B 109.7(15) . . ? N11B C53B C55B 130(2) . . ? N12B C53B C55B 120(2) . . ? N12B C56B C57B 117(2) . . ? C56B C57B C58B 118(3) . . ? C57B C58B C59B 115(3) . . ? C63 N13 C61 105.5(15) . . ? C63 N13 C64 127(2) . . ? C61 N13 C64 127(2) . . ? C63 N14 C62 108.6(15) . . ? C63 N14 C66 122(2) . . ? C62 N14 C66 130(2) . . ? C62 C61 N13 109.9(16) . . ? C61 C62 N14 105.3(16) . . ? N13 C63 N14 110.6(15) . . ? N13 C63 C65 126.5(19) . . ? N14 C63 C65 122.8(19) . . ? N14 C66 C67 125(3) . . ? C66 C67 C68 110(2) . . ? C69 C68 C67 108(2) . . ? C71 N15 C73 112(2) . . ? C71 N15 C74 122(2) . . ? C73 N15 C74 127(2) . . ? C73 N16 C72 106.4(17) . . ? C73 N16 C76 129(2) . . ? C72 N16 C76 124(2) . . ? C72 C71 N15 108(2) . . ? C71 C72 N16 109(2) . . ? N15 C73 N16 104.8(16) . . ? N15 C73 C75 121(2) . . ? N16 C73 C75 134(2) . . ? N16 C76 C77 121(3) . . ? C76 C77 C78 113(3) . . ? C79 C78 C77 109(2) . . ? C83 N17 C81 110.5(15) . . ? C83 N17 C84 125(2) . . ? C81 N17 C84 124(2) . . ? C82 N18 C83 106.4(15) . . ? C82 N18 C86 134(2) . . ? C83 N18 C86 120(2) . . ? N17 C81 C82 105.0(16) . . ? N18 C82 C81 109.3(16) . . ? N17 C83 N18 108.8(15) . . ? N17 C83 C85 132(2) . . ? N18 C83 C85 119.7(19) . . ? N18 C86 C87 108(2) . . ? C88 C87 C86 107(2) . . ? C87 C88 C89 117(3) . . ? _diffrn_measured_fraction_theta_max 0.965 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.965 _refine_diff_density_max 1.331 _refine_diff_density_min -1.245 _refine_diff_density_rms 0.156 # Attachment 'CCDC834758-compound-4-WX9-30E.cif' # Electronic Supplementary Material (ESI) for Chemical Science # This journal is ?The Royal Society of Chemistry 2011 data_compound-4-WX9-30E _database_code_depnum_ccdc_archive 'CCDC 834758' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cu5 Ga30 S53.50 Cl, C97.50 H192 N24' _chemical_formula_sum 'C97.50 H192 Cl Cu5 Ga30 N24 S53.50' _chemical_formula_weight 5860.71 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' Ga Ga 0.2307 1.6083 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 22.168(5) _cell_length_b 22.846(5) _cell_length_c 24.663(7) _cell_angle_alpha 115.174(8) _cell_angle_beta 111.389(14) _cell_angle_gamma 96.407(11) _cell_volume 9984(4) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 24995 _cell_measurement_theta_min 2.1514 _cell_measurement_theta_max 27.3814 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.949 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5786 _exptl_absorpt_coefficient_mu 5.103 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7989 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Saturn724+ (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 65298 _diffrn_reflns_av_R_equivalents 0.0282 _diffrn_reflns_av_sigmaI/netI 0.0412 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 2.08 _diffrn_reflns_theta_max 25.00 _reflns_number_total 34018 _reflns_number_gt 24826 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND. Version 3.0. Crystal Impact' _computing_publication_material 'Windows Word 2003' _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^)+(0.0000P)^2^+190.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 34018 _refine_ls_number_parameters 1419 _refine_ls_number_restraints 1171 _refine_ls_R_factor_all 0.1058 _refine_ls_R_factor_gt 0.0822 _refine_ls_wR_factor_ref 0.1548 _refine_ls_wR_factor_gt 0.1456 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.013 _refine_ls_shift/su_max 0.025 _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 Ga1 Ga -0.26482(7) 0.10439(8) 0.33705(8) 0.0611(4) Uani 1 1 d . . . Ga2 Ga -0.09253(6) 0.17671(6) 0.45997(6) 0.0395(3) Uani 1 1 d . A . Ga3 Ga -0.15406(6) 0.21292(6) 0.31581(6) 0.0455(3) Uani 1 1 d . A . Ga4 Ga -0.14626(6) 0.03628(6) 0.28042(6) 0.0469(3) Uani 1 1 d . A . Ga5 Ga 0.08869(6) 0.24909(6) 0.58043(5) 0.0356(2) Uani 1 1 d . A . Ga6 Ga 0.02572(6) 0.28599(5) 0.43990(6) 0.0346(2) Uani 0.67 1 d P A 1 Cu6 Cu 0.02572(6) 0.28599(5) 0.43990(6) 0.0346(2) Uani 0.33 1 d P A 2 Ga7 Ga 0.03405(6) 0.11147(5) 0.40579(5) 0.0347(3) Uani 0.67 1 d P A 1 Cu7 Cu 0.03405(6) 0.11147(5) 0.40579(5) 0.0347(3) Uani 0.33 1 d P A 2 Ga8 Ga -0.03721(6) 0.31998(6) 0.29764(6) 0.0370(3) Uani 1 1 d . A . Ga9 Ga -0.02857(6) 0.14665(6) 0.26324(6) 0.0357(3) Uani 0.67 1 d P A 1 Cu9 Cu -0.02857(6) 0.14665(6) 0.26324(6) 0.0357(3) Uani 0.33 1 d P A 2 Ga10 Ga -0.02160(6) -0.02673(5) 0.22950(6) 0.0396(3) Uani 1 1 d . A . Ga11 Ga 0.26919(6) 0.32249(6) 0.70385(5) 0.0401(3) Uani 1 1 d . A . Ga12 Ga 0.20886(5) 0.35940(5) 0.56389(5) 0.0329(2) Uani 0.67 1 d P A 1 Cu12 Cu 0.20886(5) 0.35940(5) 0.56389(5) 0.0329(2) Uani 0.33 1 d P A 2 Ga13 Ga 0.21662(6) 0.18565(6) 0.52953(5) 0.0348(3) Uani 0.67 1 d P A 1 Cu13 Cu 0.21662(6) 0.18565(6) 0.52953(5) 0.0348(3) Uani 0.33 1 d P A 2 Ga14 Ga 0.14533(6) 0.39486(6) 0.42303(6) 0.0353(3) Uani 0.67 1 d P A 1 Cu14 Cu 0.14533(6) 0.39486(6) 0.42303(6) 0.0353(3) Uani 0.33 1 d P A 2 Ga15 Ga 0.16192(6) 0.04890(5) 0.35515(5) 0.0355(3) Uani 0.67 1 d P A 1 Cu15 Cu 0.16192(6) 0.04890(5) 0.35515(5) 0.0355(3) Uani 0.33 1 d P A 2 Ga16 Ga 0.08001(6) 0.42815(6) 0.28114(6) 0.0424(3) Uani 1 1 d . A . Ga17 Ga 0.09034(6) 0.25543(6) 0.24634(6) 0.0361(3) Uani 0.67 1 d P A 1 Cu17 Cu 0.09034(6) 0.25543(6) 0.24634(6) 0.0361(3) Uani 0.33 1 d P A 2 Ga18 Ga 0.09868(6) 0.08332(6) 0.21262(5) 0.0366(3) Uani 0.67 1 d P A 1 Cu18 Cu 0.09868(6) 0.08332(6) 0.21262(5) 0.0366(3) Uani 0.33 1 d P A 2 Ga19 Ga 0.10452(6) -0.08989(6) 0.17922(6) 0.0454(3) Uani 1 1 d . A . Ga20 Ga 0.44453(6) 0.39185(6) 0.81151(6) 0.0443(3) Uani 1 1 d . A . Ga21 Ga 0.39193(6) 0.43574(6) 0.68697(5) 0.0392(3) Uani 1 1 d . A . Ga22 Ga 0.40136(6) 0.25880(6) 0.65282(5) 0.0399(3) Uani 1 1 d . A . Ga23 Ga 0.33017(6) 0.46894(5) 0.54706(5) 0.0356(2) Uani 1 1 d . A . Ga24 Ga 0.33830(6) 0.29594(5) 0.51291(5) 0.0342(2) Uani 0.67 1 d P A 1 Cu24 Cu 0.33830(6) 0.29594(5) 0.51291(5) 0.0342(2) Uani 0.33 1 d P A 2 Ga25 Ga 0.34594(6) 0.12365(6) 0.47947(5) 0.0369(3) Uani 1 1 d . A . Ga26 Ga 0.26789(6) 0.50540(6) 0.40895(6) 0.0414(3) Uani 1 1 d . A . Ga27 Ga 0.27457(6) 0.33092(6) 0.37222(5) 0.0348(2) Uani 0.67 1 d P A 1 Cu27 Cu 0.27457(6) 0.33092(6) 0.37222(5) 0.0348(2) Uani 0.33 1 d P A 2 Ga28 Ga 0.28345(6) 0.15903(6) 0.33884(5) 0.0362(3) Uani 0.67 1 d P A 1 Cu28 Cu 0.28345(6) 0.15903(6) 0.33884(5) 0.0362(3) Uani 0.33 1 d P A 2 Ga29 Ga 0.29163(6) -0.01370(6) 0.30621(6) 0.0450(3) Uani 1 1 d . A . Ga30 Ga 0.20278(7) 0.52926(7) 0.27080(7) 0.0549(3) Uani 1 1 d . . . Ga31 Ga 0.21139(6) 0.36361(6) 0.22922(6) 0.0434(3) Uani 1 1 d . . . Ga32 Ga 0.21891(6) 0.19379(6) 0.19679(6) 0.0406(3) Uani 1 1 d . . . Ga33 Ga 0.22816(7) 0.02182(6) 0.16285(6) 0.0470(3) Uani 1 1 d . . . Ga34 Ga 0.23313(7) -0.14224(7) 0.13736(6) 0.0552(3) Uani 1 1 d . . . Cu1 Cu 0.15359(6) 0.22147(6) 0.38852(5) 0.0306(2) Uani 1 1 d . A . Cl1 Cl -0.37317(17) 0.0730(2) 0.3201(2) 0.0820(11) Uani 1 1 d . . . S2 S -0.19956(14) 0.14601(15) 0.44715(16) 0.0510(7) Uani 1 1 d . . . S3 S -0.26303(14) 0.18248(15) 0.30156(16) 0.0514(7) Uani 1 1 d . . . S4 S -0.25528(15) 0.00652(16) 0.26556(19) 0.0608(8) Uani 1 1 d . . . S5 S -0.01836(13) 0.22068(14) 0.56876(13) 0.0408(6) Uani 1 1 d . . . S6 S -0.08331(13) 0.25930(13) 0.42915(13) 0.0374(6) Uani 1 1 d . . . S7 S -0.07474(13) 0.07860(13) 0.39334(13) 0.0395(6) Uani 1 1 d . . . S8 S -0.14610(13) 0.29040(14) 0.28328(14) 0.0422(6) Uani 1 1 d . . . S9 S -0.14009(13) 0.11523(13) 0.24511(13) 0.0407(6) Uani 1 1 d . . . S10 S -0.12947(14) -0.05749(13) 0.21518(14) 0.0448(6) Uani 1 1 d . . . S11 S 0.16220(14) 0.29212(14) 0.69010(13) 0.0429(6) Uani 1 1 d . . . S12 S 0.10035(12) 0.33267(12) 0.55186(12) 0.0332(5) Uani 1 1 d . . . S13 S 0.10814(12) 0.15161(12) 0.51622(12) 0.0341(5) Uani 1 1 d . . . S14 S 0.03667(12) 0.36826(12) 0.41112(12) 0.0338(5) Uani 1 1 d . . . S15 S 0.04477(12) 0.19106(11) 0.37420(11) 0.0305(5) Uani 1 1 d . . . S16 S 0.05331(13) 0.01520(12) 0.34170(12) 0.0355(5) Uani 1 1 d . . . S17 S -0.02760(13) 0.39840(13) 0.26603(14) 0.0421(6) Uani 1 1 d . . . S18 S -0.02061(13) 0.22354(12) 0.22775(12) 0.0354(5) Uani 1 1 d . . . S19 S -0.01204(13) 0.05148(12) 0.19433(12) 0.0367(6) Uani 1 1 d . . . S20 S -0.00307(14) -0.12068(13) 0.16415(14) 0.0463(7) Uani 1 1 d . . . S21 S 0.34354(14) 0.36483(15) 0.81263(13) 0.0464(7) Uani 1 1 d . . . S22 S 0.28272(13) 0.40763(13) 0.67674(12) 0.0366(6) Uani 1 1 d . . . S23 S 0.29191(13) 0.22695(13) 0.64040(12) 0.0368(6) Uani 1 1 d . . . S24 S 0.22038(12) 0.44196(12) 0.53546(12) 0.0337(5) Uani 1 1 d . . . S25 S 0.22975(12) 0.26575(11) 0.49903(11) 0.0294(5) Uani 1 1 d . . . S26 S 0.23662(13) 0.08925(12) 0.46569(12) 0.0351(5) Uani 1 1 d . . . S27 S 0.15710(13) 0.47785(12) 0.39468(13) 0.0376(6) Uani 1 1 d . . . S28 S 0.16588(12) 0.30108(11) 0.35733(11) 0.0310(5) Uani 1 1 d . . . S29 S 0.17428(12) 0.12763(12) 0.32311(11) 0.0318(5) Uani 1 1 d . . . S30 S 0.18157(13) -0.04740(13) 0.29143(13) 0.0397(6) Uani 1 1 d . . . S31 S 0.09225(16) 0.50770(15) 0.25138(16) 0.0515(7) Uani 1 1 d . A . S32 S 0.09990(13) 0.33379(13) 0.21207(13) 0.0389(6) Uani 1 1 d . A . S33 S 0.10710(13) 0.16008(13) 0.17656(12) 0.0372(6) Uani 1 1 d . A . S34 S 0.11609(14) -0.01187(13) 0.14333(13) 0.0408(6) Uani 1 1 d . A . S35 S 0.12423(16) -0.18316(14) 0.11538(14) 0.0532(7) Uani 1 1 d . A . S36 S 0.46664(14) 0.48077(14) 0.79630(13) 0.0468(7) Uani 1 1 d . . . S37 S 0.47719(15) 0.30203(14) 0.76174(13) 0.0478(7) Uani 1 1 d . . . S38 S 0.40559(13) 0.51456(13) 0.65689(13) 0.0404(6) Uani 1 1 d . . . S39 S 0.41675(12) 0.34175(12) 0.62374(12) 0.0362(5) Uani 1 1 d . . . S40 S 0.42138(14) 0.16530(13) 0.58830(13) 0.0416(6) Uani 1 1 d . . . S41 S 0.34375(14) 0.54916(13) 0.51776(14) 0.0416(6) Uani 1 1 d . . . S42 S 0.35492(12) 0.37594(12) 0.48205(12) 0.0347(5) Uani 1 1 d . . . S43 S 0.36308(13) 0.20413(12) 0.44868(12) 0.0351(5) Uani 1 1 d . . . S44 S 0.36807(15) 0.03076(14) 0.41568(13) 0.0477(7) Uani 1 1 d . . . S45 S 0.28244(16) 0.58543(14) 0.38009(16) 0.0510(7) Uani 1 1 d . A . S46 S 0.29048(13) 0.41137(13) 0.34173(13) 0.0387(6) Uani 1 1 d . A . S47 S 0.29901(13) 0.23893(13) 0.30795(12) 0.0374(6) Uani 1 1 d . A . S48 S 0.30758(14) 0.06629(13) 0.27418(13) 0.0409(6) Uani 1 1 d . A . S49 S 0.31219(16) -0.10734(15) 0.24380(15) 0.0555(8) Uani 1 1 d . A . S51 S 0.22520(17) 0.44298(16) 0.19942(16) 0.0535(7) Uani 1 1 d . B . S52 S 0.23100(16) 0.27076(14) 0.16399(14) 0.0468(7) Uani 1 1 d . B . S53 S 0.24149(15) 0.10105(14) 0.13238(13) 0.0460(7) Uani 1 1 d . B . S54 S 0.24944(17) -0.07043(15) 0.09844(14) 0.0546(8) Uani 1 1 d . B . S55 S 0.2540(2) -0.23595(18) 0.07316(18) 0.0752(10) Uani 1 1 d . B . N1 N 0.5137(4) 0.4342(4) 0.9097(4) 0.050(2) Uiso 1 1 d DU . . N2 N 0.5719(5) 0.4537(5) 1.0122(5) 0.062(2) Uiso 1 1 d DU . . C1 C 0.5587(6) 0.5007(5) 0.9490(6) 0.056(3) Uiso 1 1 d DU A . C2 C 0.5952(6) 0.5127(6) 1.0126(6) 0.060(3) Uiso 1 1 d DU A . C3 C 0.5224(6) 0.4070(6) 0.9491(6) 0.063(3) Uiso 1 1 d DU A . C4 C 0.4848(7) 0.3373(6) 0.9279(7) 0.072(3) Uiso 1 1 d DU . . C5 C 0.5957(7) 0.4441(7) 1.0717(6) 0.075(3) Uiso 1 1 d DU A . C6 C 0.6687(8) 0.4440(9) 1.0940(9) 0.107(4) Uiso 1 1 d DU . . C7 C 0.6754(10) 0.3835(10) 1.0453(10) 0.119(4) Uiso 1 1 d DU A . C8 C 0.7124(17) 0.3457(15) 1.0827(16) 0.217(9) Uiso 1 1 d DU . . N3 N 0.2067(14) 0.5965(15) 0.2373(14) 0.104(8) Uiso 0.50 1 d PDU B 1 N4 N 0.1867(11) 0.6460(12) 0.1778(11) 0.118(6) Uiso 0.50 1 d PDU B 1 C11 C 0.2471(14) 0.6621(17) 0.2790(12) 0.107(7) Uiso 0.50 1 d PDU B 1 C12 C 0.2343(14) 0.6932(12) 0.2415(13) 0.114(7) Uiso 0.50 1 d PDU B 1 C13 C 0.1700(13) 0.5863(12) 0.1761(13) 0.108(7) Uiso 0.50 1 d PDU B 1 C14 C 0.1200(15) 0.5236(13) 0.1159(14) 0.103(8) Uiso 0.50 1 d PDU B 1 C15 C 0.1568(15) 0.6566(18) 0.1195(15) 0.124(7) Uiso 0.50 1 d PDU B 1 C16 C 0.0807(16) 0.653(2) 0.1031(18) 0.139(7) Uiso 0.50 1 d PDU B 1 C17 C 0.0402(18) 0.636(3) 0.0296(18) 0.160(9) Uiso 0.50 1 d PDU B 1 C18 C -0.026(2) 0.654(3) 0.016(3) 0.206(17) Uiso 0.50 1 d PDU B 1 N5 N 0.5614(8) 0.1210(10) 0.8215(9) 0.085(5) Uiso 0.50 1 d PDU C 1 N6 N 0.5170(8) 0.0777(10) 0.7117(9) 0.088(5) Uiso 0.50 1 d PDU C 1 C21 C 0.5451(11) 0.1697(10) 0.8065(11) 0.091(5) Uiso 0.50 1 d PDU C 1 C22 C 0.5178(13) 0.1434(11) 0.7413(11) 0.097(5) Uiso 0.50 1 d PDU C 1 C23 C 0.5443(12) 0.0646(10) 0.7629(10) 0.087(5) Uiso 0.50 1 d PDU C 1 C24 C 0.5917(14) 0.1289(15) 0.8890(11) 0.093(8) Uiso 0.50 1 d PDU C 1 C25 C 0.5547(13) 0.0000(11) 0.7571(13) 0.073(6) Uiso 0.50 1 d PDU C 1 C26 C 0.4921(11) 0.0330(13) 0.6395(10) 0.080(5) Uiso 0.50 1 d PDU C 1 C27 C 0.4115(13) 0.0214(18) 0.6028(13) 0.117(6) Uiso 0.50 1 d PDU C 1 C28 C 0.4006(15) 0.0748(18) 0.6590(17) 0.115(5) Uiso 0.50 1 d PDU C 1 C29 C 0.3273(18) 0.067(2) 0.642(2) 0.129(8) Uiso 0.50 1 d PDU C 1 N7 N 0.4645(8) 0.4399(10) 0.3936(9) 0.085(5) Uiso 0.50 1 d PDU D 1 N8 N 0.4235(9) 0.4081(10) 0.2877(8) 0.085(4) Uiso 0.50 1 d PDU D 1 C31 C 0.4557(11) 0.3729(10) 0.3604(11) 0.078(4) Uiso 0.50 1 d PDU D 1 C32 C 0.4294(13) 0.3500(10) 0.2940(11) 0.088(4) Uiso 0.50 1 d PDU D 1 C33 C 0.4457(12) 0.4611(10) 0.3482(9) 0.084(5) Uiso 0.50 1 d PDU . 1 C34 C 0.4901(13) 0.4851(13) 0.4667(10) 0.082(5) Uiso 0.50 1 d PDU . 1 C35 C 0.4483(16) 0.5338(11) 0.3722(14) 0.082(5) Uiso 0.50 1 d PDU . 1 C36 C 0.3976(14) 0.4047(14) 0.2227(10) 0.094(5) Uiso 0.50 1 d PDU D 1 C37 C 0.4091(18) 0.3529(16) 0.1694(12) 0.099(6) Uiso 0.50 1 d PDU D 1 C38 C 0.382(2) 0.3579(19) 0.1063(14) 0.121(9) Uiso 0.50 1 d PDU D 1 C39 C 0.410(3) 0.319(2) 0.0600(18) 0.156(13) Uiso 0.50 1 d PDU D 1 N9 N 0.5528(10) 0.3495(12) 0.5862(11) 0.119(5) Uiso 0.50 1 d PDU E 1 N10 N 0.5915(10) 0.3967(12) 0.6954(10) 0.125(5) Uiso 0.50 1 d PDU E 1 C41 C 0.5614(15) 0.2989(12) 0.6035(14) 0.120(5) Uiso 0.50 1 d PDU E 1 C42 C 0.5849(17) 0.3301(14) 0.6709(14) 0.123(5) Uiso 0.50 1 d PDU E 1 C43 C 0.5729(14) 0.4089(12) 0.6436(12) 0.122(5) Uiso 0.50 1 d PDU . 1 C44 C 0.5282(16) 0.3354(18) 0.5172(13) 0.118(8) Uiso 0.50 1 d PDU E 1 C45 C 0.571(2) 0.4753(14) 0.6527(19) 0.119(6) Uiso 0.50 1 d PDU . 1 C46 C 0.6157(17) 0.4488(16) 0.7659(12) 0.130(5) Uiso 0.50 1 d PDU E 1 C47 C 0.6450(19) 0.4295(19) 0.8159(14) 0.133(5) Uiso 0.50 1 d PDU E 1 C48 C 0.699(2) 0.4755(19) 0.8835(16) 0.140(6) Uiso 0.50 1 d PDU E 1 C49 C 0.746(2) 0.439(2) 0.912(2) 0.151(9) Uiso 0.50 1 d PDU E 1 N11 N 0.2650(11) 0.6873(10) 0.5507(10) 0.110(6) Uiso 0.50 1 d PDU F 1 N12 N 0.3186(11) 0.6763(10) 0.6375(10) 0.114(5) Uiso 0.50 1 d PDU F 1 C51 C 0.3321(12) 0.7255(12) 0.5797(13) 0.104(6) Uiso 0.50 1 d PDU F 1 C52 C 0.3648(12) 0.7192(14) 0.6347(13) 0.114(6) Uiso 0.50 1 d PDU F 1 C53 C 0.2585(11) 0.6575(13) 0.5862(12) 0.110(5) Uiso 0.50 1 d PDU F 1 C54 C 0.2044(14) 0.6748(16) 0.4901(13) 0.102(8) Uiso 0.50 1 d PDU F 1 C55 C 0.1924(13) 0.6143(15) 0.5694(16) 0.090(7) Uiso 0.50 1 d PDU F 1 C56 C 0.3327(14) 0.6555(15) 0.6895(14) 0.112(5) Uiso 0.50 1 d PDU F 1 C57 C 0.2713(16) 0.6117(18) 0.6761(18) 0.117(5) Uiso 0.50 1 d PDU F 1 C58 C 0.2626(16) 0.5767(18) 0.7107(18) 0.115(6) Uiso 0.50 1 d PDU F 1 C59 C 0.1848(16) 0.5384(19) 0.681(2) 0.114(8) Uiso 0.50 1 d PDU F 1 N13 N 0.0025(11) 0.2953(12) 0.0536(10) 0.127(6) Uiso 0.50 1 d PDU G 1 N14 N -0.0840(12) 0.2726(13) 0.0730(13) 0.125(6) Uiso 0.50 1 d PDU G 1 C61 C -0.0169(14) 0.3527(12) 0.0752(14) 0.119(7) Uiso 0.50 1 d PDU G 1 C62 C -0.0698(15) 0.3393(14) 0.0867(16) 0.130(6) Uiso 0.50 1 d PDU G 1 C63 C -0.0383(13) 0.2484(12) 0.0542(15) 0.127(6) Uiso 0.50 1 d PDU G 1 C64 C 0.0584(15) 0.2909(18) 0.0354(17) 0.118(9) Uiso 0.50 1 d PDU G 1 C65 C -0.0369(19) 0.1772(14) 0.0327(19) 0.130(8) Uiso 0.50 1 d PDU G 1 C66 C -0.1379(17) 0.2369(19) 0.078(2) 0.136(6) Uiso 0.50 1 d PDU G 1 C67 C -0.1814(19) 0.247(2) 0.103(2) 0.141(6) Uiso 0.50 1 d PDU G 1 C68 C -0.2487(18) 0.215(2) 0.088(3) 0.159(7) Uiso 0.50 1 d PDU G 1 C69 C -0.278(2) 0.149(2) 0.079(3) 0.171(11) Uiso 0.50 1 d PDU G 1 N3A N 0.1378(13) 0.1544(13) 0.7097(15) 0.154(5) Uiso 0.50 1 d PDU H 1 N4A N 0.0395(13) 0.1640(13) 0.7061(14) 0.148(5) Uiso 0.50 1 d PDU H 1 C11A C 0.1508(15) 0.2038(15) 0.7715(14) 0.153(5) Uiso 0.50 1 d PDU H 1 C12A C 0.0894(17) 0.2108(16) 0.7692(14) 0.152(6) Uiso 0.50 1 d PDU H 1 C13A C 0.0686(13) 0.1304(15) 0.6704(14) 0.152(5) Uiso 0.50 1 d PDU H 1 C14A C 0.1853(18) 0.128(2) 0.685(2) 0.144(8) Uiso 0.50 1 d PDU H 1 C15A C 0.037(2) 0.0791(18) 0.6009(15) 0.152(8) Uiso 0.50 1 d PDU H 1 C16A C -0.0332(15) 0.153(2) 0.6825(18) 0.155(5) Uiso 0.50 1 d PDU H 1 C17A C -0.0596(18) 0.191(2) 0.727(2) 0.159(5) Uiso 0.50 1 d PDU H 1 C18A C -0.1317(18) 0.189(2) 0.699(2) 0.165(6) Uiso 0.50 1 d PDU H 1 C19A C -0.140(3) 0.259(2) 0.713(3) 0.174(10) Uiso 0.50 1 d PDU H 1 S50 S 0.2196(4) 0.6124(4) 0.2445(4) 0.0584(19) Uani 0.50 1 d P B 2 N3B N -0.0432(13) 0.0797(13) 0.5876(15) 0.157(6) Uiso 0.50 1 d PDU I 2 N4B N -0.1318(14) 0.1012(13) 0.6012(15) 0.155(6) Uiso 0.50 1 d PDU I 2 C12B C -0.0765(17) 0.1379(17) 0.6605(14) 0.154(5) Uiso 0.50 1 d PDU I 2 C11B C -0.0192(15) 0.1257(16) 0.6511(15) 0.149(5) Uiso 0.50 1 d PDU I 2 C13B C -0.1113(14) 0.0618(15) 0.5549(14) 0.150(6) Uiso 0.50 1 d PDU I 2 C15B C -0.1525(19) 0.0142(18) 0.4860(15) 0.150(10) Uiso 0.50 1 d PDU I 2 C14B C -0.0047(19) 0.048(2) 0.551(2) 0.153(8) Uiso 0.50 1 d PDU I 2 C16B C -0.2028(16) 0.0975(17) 0.5831(19) 0.163(6) Uiso 0.50 1 d PDU I 2 C17B C -0.221(2) 0.163(2) 0.607(2) 0.170(7) Uiso 0.50 1 d PDU I 2 C18B C -0.251(2) 0.175(2) 0.655(2) 0.169(8) Uiso 0.50 1 d PDU I 2 C19B C -0.197(3) 0.210(3) 0.728(2) 0.156(11) Uiso 0.50 1 d PDU I 2 N5B N 0.3049(13) 0.0908(11) 0.6700(12) 0.119(5) Uiso 0.50 1 d PDU J 2 N6B N 0.2828(13) 0.1583(11) 0.7485(12) 0.132(5) Uiso 0.50 1 d PDU J 2 C21B C 0.3660(12) 0.1270(14) 0.7281(14) 0.118(5) Uiso 0.50 1 d PDU J 2 C22B C 0.3517(13) 0.1688(15) 0.7780(13) 0.129(6) Uiso 0.50 1 d PDU J 2 C23B C 0.2564(12) 0.1111(14) 0.6840(12) 0.128(6) Uiso 0.50 1 d PDU J 2 C24B C 0.2932(19) 0.0385(16) 0.6028(14) 0.121(9) Uiso 0.50 1 d PDU J 2 C25B C 0.1831(13) 0.0848(19) 0.6358(17) 0.134(8) Uiso 0.50 1 d PDU J 2 C26B C 0.2436(17) 0.1918(17) 0.7803(15) 0.139(5) Uiso 0.50 1 d PDU J 2 C27B C 0.281(2) 0.228(2) 0.8566(15) 0.147(6) Uiso 0.50 1 d PDU J 2 C28B C 0.236(2) 0.260(2) 0.8850(18) 0.155(7) Uiso 0.50 1 d PDU J 2 C29B C 0.194(2) 0.293(3) 0.854(3) 0.168(10) Uiso 0.50 1 d PDU J 2 N7B N 0.4802(10) 0.2789(11) 0.3876(11) 0.112(5) Uiso 0.50 1 d PDU K 2 N8B N 0.4475(11) 0.1942(11) 0.2875(11) 0.123(5) Uiso 0.50 1 d PDU K 2 C31B C 0.4550(13) 0.3027(12) 0.3444(13) 0.105(5) Uiso 0.50 1 d PDU K 2 C32B C 0.4324(15) 0.2499(14) 0.2804(13) 0.111(5) Uiso 0.50 1 d PDU K 2 C33B C 0.4728(14) 0.2112(11) 0.3504(11) 0.114(6) Uiso 0.50 1 d PDU K 2 C34B C 0.5099(16) 0.3157(16) 0.4607(12) 0.112(8) Uiso 0.50 1 d PDU K 2 C35B C 0.4990(19) 0.1725(18) 0.3845(19) 0.144(9) Uiso 0.50 1 d PDU K 2 C36B C 0.4349(17) 0.1289(14) 0.2310(14) 0.142(6) Uiso 0.50 1 d PDU K 2 C37B C 0.4853(18) 0.130(2) 0.2006(17) 0.149(7) Uiso 0.50 1 d PDU K 2 C38B C 0.435(2) 0.095(2) 0.1221(17) 0.161(9) Uiso 0.50 1 d PDU K 2 C39B C 0.373(2) 0.046(3) 0.111(2) 0.189(13) Uiso 0.50 1 d PDU K 2 N9B N 0.6118(10) 0.3005(12) 0.7042(11) 0.121(5) Uiso 0.50 1 d PDU L 2 N10B N 0.6554(11) 0.3376(12) 0.8116(11) 0.131(5) Uiso 0.50 1 d PDU L 2 C41B C 0.6281(14) 0.2477(12) 0.7140(13) 0.121(5) Uiso 0.50 1 d PDU L 2 C42B C 0.6561(15) 0.2701(13) 0.7794(14) 0.116(5) Uiso 0.50 1 d PDU L 2 C43B C 0.6302(15) 0.3543(12) 0.7653(12) 0.125(5) Uiso 0.50 1 d PDU L 2 C45B C 0.617(2) 0.4187(14) 0.7713(19) 0.125(7) Uiso 0.50 1 d PDU L 2 C44B C 0.5830(17) 0.2962(18) 0.6391(14) 0.118(7) Uiso 0.50 1 d PDU L 2 C46B C 0.6825(17) 0.3723(15) 0.8843(13) 0.136(6) Uiso 0.50 1 d PDU L 2 C47B C 0.677(2) 0.4403(15) 0.9183(18) 0.144(6) Uiso 0.50 1 d PDU L 2 C48B C 0.7415(19) 0.4981(17) 0.950(2) 0.149(7) Uiso 0.50 1 d PDU L 2 C49B C 0.723(3) 0.555(2) 0.938(3) 0.166(10) Uiso 0.50 1 d PDU L 2 N13B N -0.1528(12) -0.0635(12) 0.0338(10) 0.140(7) Uiso 0.50 1 d PDU M 2 N14B N -0.1659(13) 0.0362(11) 0.0557(11) 0.140(6) Uiso 0.50 1 d PDU M 2 C61B C -0.1071(14) -0.0307(15) 0.0253(15) 0.140(7) Uiso 0.50 1 d PDU M 2 C62B C -0.1142(15) 0.0318(15) 0.0386(17) 0.144(6) Uiso 0.50 1 d PDU M 2 C63B C -0.1886(14) -0.0223(13) 0.0544(15) 0.130(7) Uiso 0.50 1 d PDU M 2 C64B C -0.1663(16) -0.1297(13) 0.0264(15) 0.101(8) Uiso 0.50 1 d PDU M 2 C67B C -0.180(2) 0.1550(16) 0.077(3) 0.152(6) Uiso 0.50 1 d PDU M 2 C66B C -0.1939(18) 0.0898(14) 0.0724(19) 0.150(6) Uiso 0.50 1 d PDU M 2 C65B C -0.2460(17) -0.043(2) 0.064(2) 0.146(10) Uiso 0.50 1 d PDU M 2 C68B C -0.123(2) 0.1807(19) 0.066(2) 0.147(5) Uiso 0.50 1 d PDU M 2 C69B C -0.112(3) 0.253(2) 0.079(3) 0.143(9) Uiso 0.50 1 d PDU M 2 N11B N 0.0895(11) 0.4465(9) 0.7000(9) 0.094(5) Uiso 0.50 1 d PDU N 2 N12B N 0.0845(11) 0.4869(9) 0.6332(10) 0.099(5) Uiso 0.50 1 d PDU N 2 C51B C 0.1547(11) 0.4832(12) 0.7210(11) 0.101(6) Uiso 0.50 1 d PDU N 2 C52B C 0.1535(11) 0.5095(13) 0.6819(13) 0.101(5) Uiso 0.50 1 d PDU N 2 C53B C 0.0484(10) 0.4501(12) 0.6472(11) 0.092(6) Uiso 0.50 1 d PDU N 2 C54B C 0.0694(17) 0.4135(15) 0.7323(15) 0.109(9) Uiso 0.50 1 d PDU N 2 C55B C -0.0260(10) 0.4137(13) 0.6101(13) 0.077(7) Uiso 0.50 1 d PDU N 2 C56B C 0.0669(13) 0.5063(13) 0.5837(12) 0.094(5) Uiso 0.50 1 d PDU N 2 C57B C 0.1129(15) 0.5527(18) 0.5812(18) 0.116(5) Uiso 0.50 1 d PDU N 2 C58B C 0.1877(15) 0.5795(19) 0.6259(18) 0.114(5) Uiso 0.50 1 d PDU N 2 C59B C 0.2240(18) 0.619(2) 0.602(2) 0.119(8) Uiso 0.50 1 d PDU N 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.0323(7) 0.0761(10) 0.0749(10) 0.0426(8) 0.0217(7) 0.0075(7) Ga2 0.0324(6) 0.0408(6) 0.0466(7) 0.0231(5) 0.0192(5) 0.0066(5) Ga3 0.0389(7) 0.0438(7) 0.0519(7) 0.0255(6) 0.0176(6) 0.0121(6) Ga4 0.0418(7) 0.0384(6) 0.0531(7) 0.0208(6) 0.0186(6) 0.0082(5) Ga5 0.0336(6) 0.0385(6) 0.0333(6) 0.0179(5) 0.0157(5) 0.0061(5) Ga6 0.0297(6) 0.0338(6) 0.0375(6) 0.0181(5) 0.0139(5) 0.0054(5) Cu6 0.0297(6) 0.0338(6) 0.0375(6) 0.0181(5) 0.0139(5) 0.0054(5) Ga7 0.0298(6) 0.0314(6) 0.0346(6) 0.0140(5) 0.0112(5) 0.0054(5) Cu7 0.0298(6) 0.0314(6) 0.0346(6) 0.0140(5) 0.0112(5) 0.0054(5) Ga8 0.0349(6) 0.0367(6) 0.0415(6) 0.0222(5) 0.0163(5) 0.0129(5) Ga9 0.0329(6) 0.0339(6) 0.0360(6) 0.0171(5) 0.0129(5) 0.0083(5) Cu9 0.0329(6) 0.0339(6) 0.0360(6) 0.0171(5) 0.0129(5) 0.0083(5) Ga10 0.0363(6) 0.0294(6) 0.0377(6) 0.0115(5) 0.0102(5) 0.0046(5) Ga11 0.0362(6) 0.0461(7) 0.0278(5) 0.0156(5) 0.0109(5) 0.0041(5) Ga12 0.0295(6) 0.0331(6) 0.0310(6) 0.0147(5) 0.0118(5) 0.0056(5) Cu12 0.0295(6) 0.0331(6) 0.0310(6) 0.0147(5) 0.0118(5) 0.0056(5) Ga13 0.0312(6) 0.0361(6) 0.0290(6) 0.0141(5) 0.0101(5) 0.0057(5) Cu13 0.0312(6) 0.0361(6) 0.0290(6) 0.0141(5) 0.0101(5) 0.0057(5) Ga14 0.0338(6) 0.0349(6) 0.0384(6) 0.0204(5) 0.0164(5) 0.0082(5) Cu14 0.0338(6) 0.0349(6) 0.0384(6) 0.0204(5) 0.0164(5) 0.0082(5) Ga15 0.0357(6) 0.0315(6) 0.0310(6) 0.0125(5) 0.0116(5) 0.0088(5) Cu15 0.0357(6) 0.0315(6) 0.0310(6) 0.0125(5) 0.0116(5) 0.0088(5) Ga16 0.0429(7) 0.0428(6) 0.0528(7) 0.0309(6) 0.0237(6) 0.0160(6) Ga17 0.0368(6) 0.0360(6) 0.0366(6) 0.0196(5) 0.0162(5) 0.0119(5) Cu17 0.0368(6) 0.0360(6) 0.0366(6) 0.0196(5) 0.0162(5) 0.0119(5) Ga18 0.0379(6) 0.0338(6) 0.0329(6) 0.0145(5) 0.0137(5) 0.0118(5) Cu18 0.0379(6) 0.0338(6) 0.0329(6) 0.0145(5) 0.0137(5) 0.0118(5) Ga19 0.0468(7) 0.0352(6) 0.0390(6) 0.0112(5) 0.0142(6) 0.0122(5) Ga20 0.0413(7) 0.0442(7) 0.0289(6) 0.0135(5) 0.0069(5) 0.0033(5) Ga21 0.0342(6) 0.0361(6) 0.0315(6) 0.0131(5) 0.0075(5) 0.0006(5) Ga22 0.0365(6) 0.0414(6) 0.0300(6) 0.0152(5) 0.0077(5) 0.0103(5) Ga23 0.0323(6) 0.0315(6) 0.0370(6) 0.0158(5) 0.0135(5) 0.0043(5) Ga24 0.0317(6) 0.0341(6) 0.0300(6) 0.0141(5) 0.0109(5) 0.0072(5) Cu24 0.0317(6) 0.0341(6) 0.0300(6) 0.0141(5) 0.0109(5) 0.0072(5) Ga25 0.0352(6) 0.0375(6) 0.0322(6) 0.0164(5) 0.0110(5) 0.0118(5) Ga26 0.0419(7) 0.0368(6) 0.0489(7) 0.0250(5) 0.0211(6) 0.0084(5) Ga27 0.0362(6) 0.0347(6) 0.0348(6) 0.0191(5) 0.0160(5) 0.0101(5) Cu27 0.0362(6) 0.0347(6) 0.0348(6) 0.0191(5) 0.0160(5) 0.0101(5) Ga28 0.0385(6) 0.0357(6) 0.0314(6) 0.0152(5) 0.0149(5) 0.0127(5) Cu28 0.0385(6) 0.0357(6) 0.0314(6) 0.0152(5) 0.0149(5) 0.0127(5) Ga29 0.0470(7) 0.0436(7) 0.0377(6) 0.0163(5) 0.0162(6) 0.0199(6) Ga30 0.0663(9) 0.0582(8) 0.0696(9) 0.0476(7) 0.0390(8) 0.0280(7) Ga31 0.0511(7) 0.0460(7) 0.0472(7) 0.0295(6) 0.0279(6) 0.0188(6) Ga32 0.0466(7) 0.0453(7) 0.0363(6) 0.0227(5) 0.0218(5) 0.0175(6) Ga33 0.0536(8) 0.0476(7) 0.0371(6) 0.0168(6) 0.0221(6) 0.0209(6) Ga34 0.0629(9) 0.0463(7) 0.0442(7) 0.0137(6) 0.0216(6) 0.0245(7) Cu1 0.0286(6) 0.0300(6) 0.0289(6) 0.0139(5) 0.0107(5) 0.0067(5) Cl1 0.0416(18) 0.085(3) 0.119(3) 0.057(2) 0.032(2) 0.0131(18) S2 0.0358(15) 0.0557(17) 0.0688(19) 0.0347(16) 0.0284(15) 0.0096(13) S3 0.0334(15) 0.0513(17) 0.0685(19) 0.0314(15) 0.0217(14) 0.0108(13) S4 0.0388(17) 0.0514(18) 0.090(2) 0.0375(18) 0.0260(17) 0.0093(14) S5 0.0371(14) 0.0459(15) 0.0445(15) 0.0243(13) 0.0230(12) 0.0091(12) S6 0.0292(13) 0.0393(14) 0.0433(14) 0.0222(12) 0.0155(11) 0.0078(11) S7 0.0305(14) 0.0340(13) 0.0454(15) 0.0179(12) 0.0136(12) 0.0038(11) S8 0.0323(14) 0.0465(15) 0.0571(16) 0.0321(14) 0.0209(13) 0.0167(12) S9 0.0324(14) 0.0375(14) 0.0467(15) 0.0200(12) 0.0149(12) 0.0081(11) S10 0.0352(15) 0.0316(13) 0.0468(15) 0.0120(12) 0.0109(12) 0.0003(11) S11 0.0396(15) 0.0548(16) 0.0320(13) 0.0217(12) 0.0166(12) 0.0069(13) S12 0.0301(13) 0.0320(12) 0.0350(13) 0.0164(10) 0.0143(11) 0.0060(10) S13 0.0337(13) 0.0335(13) 0.0330(12) 0.0165(11) 0.0147(11) 0.0070(11) S14 0.0324(13) 0.0304(12) 0.0354(13) 0.0161(10) 0.0138(11) 0.0076(10) S15 0.0251(12) 0.0291(12) 0.0321(12) 0.0146(10) 0.0100(10) 0.0048(10) S16 0.0335(13) 0.0284(12) 0.0327(12) 0.0111(10) 0.0098(11) 0.0058(10) S17 0.0370(14) 0.0421(14) 0.0550(16) 0.0312(13) 0.0197(13) 0.0162(12) S18 0.0354(14) 0.0339(13) 0.0338(13) 0.0167(11) 0.0132(11) 0.0111(11) S19 0.0342(14) 0.0330(13) 0.0315(12) 0.0123(11) 0.0096(11) 0.0075(11) S20 0.0451(16) 0.0297(13) 0.0405(15) 0.0065(11) 0.0118(12) 0.0063(12) S21 0.0444(16) 0.0516(16) 0.0264(12) 0.0152(12) 0.0091(12) 0.0014(13) S22 0.0334(14) 0.0368(13) 0.0313(12) 0.0145(11) 0.0115(11) 0.0058(11) S23 0.0342(14) 0.0374(13) 0.0273(12) 0.0141(11) 0.0072(10) 0.0051(11) S24 0.0302(13) 0.0314(12) 0.0363(13) 0.0164(11) 0.0141(11) 0.0056(10) S25 0.0265(12) 0.0290(12) 0.0258(11) 0.0115(10) 0.0091(10) 0.0044(10) S26 0.0332(13) 0.0336(13) 0.0327(12) 0.0158(11) 0.0112(11) 0.0087(11) S27 0.0368(14) 0.0349(13) 0.0446(14) 0.0234(12) 0.0187(12) 0.0087(11) S28 0.0330(13) 0.0298(12) 0.0303(12) 0.0164(10) 0.0135(10) 0.0084(10) S29 0.0322(13) 0.0297(12) 0.0272(11) 0.0120(10) 0.0107(10) 0.0081(10) S30 0.0406(15) 0.0328(13) 0.0351(13) 0.0121(11) 0.0128(11) 0.0124(11) S31 0.0593(19) 0.0525(17) 0.071(2) 0.0454(16) 0.0372(16) 0.0262(15) S32 0.0418(15) 0.0412(14) 0.0393(14) 0.0243(12) 0.0187(12) 0.0154(12) S33 0.0413(15) 0.0385(13) 0.0329(13) 0.0181(11) 0.0169(11) 0.0158(12) S34 0.0444(15) 0.0362(13) 0.0341(13) 0.0131(11) 0.0153(12) 0.0151(12) S35 0.0595(19) 0.0384(15) 0.0421(15) 0.0095(13) 0.0166(14) 0.0177(14) S36 0.0418(16) 0.0420(15) 0.0324(13) 0.0125(12) 0.0054(12) -0.0024(12) S37 0.0449(16) 0.0476(16) 0.0348(14) 0.0175(12) 0.0075(12) 0.0109(13) S38 0.0364(14) 0.0336(13) 0.0368(13) 0.0136(11) 0.0104(11) 0.0015(11) S39 0.0304(13) 0.0359(13) 0.0305(12) 0.0134(11) 0.0078(10) 0.0054(11) S40 0.0387(15) 0.0416(14) 0.0351(13) 0.0175(12) 0.0096(11) 0.0142(12) S41 0.0398(15) 0.0326(13) 0.0471(15) 0.0198(12) 0.0174(12) 0.0027(11) S42 0.0318(13) 0.0337(13) 0.0360(13) 0.0164(11) 0.0152(11) 0.0079(11) S43 0.0330(13) 0.0355(13) 0.0328(13) 0.0156(11) 0.0132(11) 0.0103(11) S44 0.0483(17) 0.0469(16) 0.0381(14) 0.0163(12) 0.0135(13) 0.0250(14) S45 0.0560(18) 0.0433(15) 0.0665(19) 0.0357(15) 0.0318(16) 0.0131(14) S46 0.0409(15) 0.0387(14) 0.0443(14) 0.0249(12) 0.0223(12) 0.0126(12) S47 0.0400(14) 0.0403(14) 0.0338(13) 0.0193(11) 0.0176(11) 0.0133(12) S48 0.0442(15) 0.0396(14) 0.0336(13) 0.0141(11) 0.0166(12) 0.0174(12) S49 0.0592(19) 0.0504(17) 0.0450(16) 0.0156(14) 0.0185(14) 0.0309(15) S51 0.068(2) 0.0568(18) 0.0655(19) 0.0440(16) 0.0416(17) 0.0261(16) S52 0.0607(18) 0.0504(16) 0.0442(15) 0.0286(13) 0.0317(14) 0.0218(14) S53 0.0575(18) 0.0485(16) 0.0363(14) 0.0195(12) 0.0261(13) 0.0231(14) S54 0.067(2) 0.0511(17) 0.0410(15) 0.0151(13) 0.0276(15) 0.0278(16) S55 0.091(3) 0.058(2) 0.062(2) 0.0148(17) 0.036(2) 0.038(2) S50 0.069(5) 0.066(5) 0.081(5) 0.057(4) 0.046(4) 0.038(4) _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 Ga1 S2 2.236(4) . ? Ga1 Cl1 2.256(4) . ? Ga1 S4 2.275(4) . ? Ga1 S3 2.300(3) . ? Ga2 S5 2.243(3) . ? Ga2 S2 2.261(3) . ? Ga2 S7 2.327(3) . ? Ga2 S6 2.330(3) . ? Ga3 S8 2.247(3) . ? Ga3 S3 2.289(3) . ? Ga3 S6 2.304(3) . ? Ga3 S9 2.314(3) . ? Ga4 S10 2.236(3) . ? Ga4 S4 2.283(3) . ? Ga4 S7 2.313(3) . ? Ga4 S9 2.324(3) . ? Ga5 S11 2.259(3) . ? Ga5 S5 2.266(3) . ? Ga5 S13 2.316(3) . ? Ga5 S12 2.319(3) . ? Ga6 S15 2.285(3) . ? Ga6 S14 2.292(3) . ? Ga6 S12 2.295(3) . ? Ga6 S6 2.313(3) . ? Ga7 S15 2.283(3) . ? Ga7 S13 2.288(3) . ? Ga7 S16 2.294(3) . ? Ga7 S7 2.309(3) . ? Ga8 S17 2.256(3) . ? Ga8 S8 2.284(3) . ? Ga8 S14 2.315(3) . ? Ga8 S18 2.318(3) . ? Ga9 S15 2.277(3) . ? Ga9 S18 2.288(3) . ? Ga9 S19 2.289(3) . ? Ga9 S9 2.313(3) . ? Ga10 S20 2.261(3) . ? Ga10 S10 2.266(3) . ? Ga10 S19 2.314(3) . ? Ga10 S16 2.318(3) . ? Ga11 S21 2.250(3) . ? Ga11 S11 2.251(3) . ? Ga11 S23 2.320(3) . ? Ga11 S22 2.333(3) . ? Ga12 S25 2.280(3) . ? Ga12 S12 2.290(3) . ? Ga12 S24 2.294(3) . ? Ga12 S22 2.303(3) . ? Ga13 S25 2.283(3) . ? Ga13 S23 2.297(3) . ? Ga13 S13 2.299(3) . ? Ga13 S26 2.303(3) . ? Ga14 S28 2.286(3) . ? Ga14 S14 2.294(3) . ? Ga14 S27 2.303(3) . ? Ga14 S24 2.305(3) . ? Ga15 S29 2.279(3) . ? Ga15 S26 2.292(3) . ? Ga15 S30 2.296(3) . ? Ga15 S16 2.299(3) . ? Ga16 S17 2.251(3) . ? Ga16 S31 2.255(3) . ? Ga16 S32 2.319(3) . ? Ga16 S27 2.329(3) . ? Ga17 S28 2.285(3) . ? Ga17 S18 2.299(3) . ? Ga17 S32 2.301(3) . ? Ga17 S33 2.303(3) . ? Ga18 S29 2.281(3) . ? Ga18 S19 2.296(3) . ? Ga18 S33 2.297(3) . ? Ga18 S34 2.303(3) . ? Ga19 S35 2.251(3) . ? Ga19 S20 2.253(3) . ? Ga19 S30 2.327(3) . ? Ga19 S34 2.331(3) . ? Ga20 N1 2.030(9) . ? Ga20 S36 2.251(3) . ? Ga20 S37 2.254(3) . ? Ga20 S21 2.268(3) . ? Ga21 S38 2.250(3) . ? Ga21 S36 2.253(3) . ? Ga21 S39 2.321(3) . ? Ga21 S22 2.325(3) . ? Ga22 S37 2.257(3) . ? Ga22 S40 2.264(3) . ? Ga22 S23 2.320(3) . ? Ga22 S39 2.327(3) . ? Ga23 S38 2.264(3) . ? Ga23 S41 2.266(3) . ? Ga23 S42 2.321(3) . ? Ga23 S24 2.322(3) . ? Ga24 S25 2.283(3) . ? Ga24 S43 2.297(3) . ? Ga24 S39 2.299(3) . ? Ga24 S42 2.301(3) . ? Ga25 S40 2.259(3) . ? Ga25 S44 2.275(3) . ? Ga25 S43 2.312(3) . ? Ga25 S26 2.314(3) . ? Ga26 S41 2.254(3) . ? Ga26 S45 2.258(3) . ? Ga26 S27 2.321(3) . ? Ga26 S46 2.330(3) . ? Ga27 S28 2.276(3) . ? Ga27 S42 2.295(3) . ? Ga27 S47 2.296(3) . ? Ga27 S46 2.301(3) . ? Ga28 S29 2.283(3) . ? Ga28 S43 2.291(3) . ? Ga28 S47 2.295(3) . ? Ga28 S48 2.306(3) . ? Ga29 S49 2.254(3) . ? Ga29 S44 2.267(3) . ? Ga29 S30 2.318(3) . ? Ga29 S48 2.319(3) . ? Ga30 N3 2.04(2) . ? Ga30 S45 2.260(4) . ? Ga30 S51 2.266(3) . ? Ga30 S31 2.269(3) . ? Ga30 S50 2.288(7) . ? Ga31 S52 2.256(3) . ? Ga31 S51 2.257(3) . ? Ga31 S32 2.317(3) . ? Ga31 S46 2.327(3) . ? Ga32 S52 2.254(3) . ? Ga32 S53 2.284(3) . ? Ga32 S33 2.309(3) . ? Ga32 S47 2.317(3) . ? Ga33 S54 2.260(3) . ? Ga33 S53 2.265(3) . ? Ga33 S48 2.318(3) . ? Ga33 S34 2.320(3) . ? Ga34 S35 2.260(4) . ? Ga34 S49 2.270(3) . ? Ga34 S55 2.274(3) . ? Ga34 S54 2.281(4) . ? Cu1 S28 2.282(3) . ? Cu1 S25 2.285(3) . ? Cu1 S15 2.285(3) . ? Cu1 S29 2.286(3) . ? N1 C3 1.332(13) . ? N1 C1 1.396(13) . ? N2 C3 1.358(13) . ? N2 C2 1.382(13) . ? N2 C5 1.488(13) . ? C1 C2 1.360(14) . ? C3 C4 1.476(14) . ? C5 C6 1.507(17) . ? C6 C7 1.462(19) . ? C7 C8 1.60(2) . ? N3 C13 1.32(2) . ? N3 C11 1.35(2) . ? N4 C13 1.35(2) . ? N4 C12 1.36(2) . ? N4 C15 1.48(2) . ? C11 C12 1.36(2) . ? C13 C14 1.46(2) . ? C15 C16 1.57(2) . ? C16 C17 1.54(3) . ? C17 C18 1.53(3) . ? N5 C23 1.342(19) . ? N5 C21 1.36(2) . ? N5 C24 1.469(19) . ? N6 C22 1.36(2) . ? N6 C23 1.362(19) . ? N6 C26 1.459(19) . ? C21 C22 1.30(2) . ? C23 C25 1.47(2) . ? C26 C27 1.61(2) . ? C27 C28 1.53(3) . ? C28 C29 1.49(3) . ? N7 C31 1.34(2) . ? N7 C33 1.351(19) . ? N7 C34 1.476(19) . ? N8 C33 1.315(18) . ? N8 C32 1.42(2) . ? N8 C36 1.456(18) . ? C31 C32 1.34(2) . ? C33 C35 1.49(2) . ? C36 C37 1.48(2) . ? C37 C38 1.51(2) . ? C38 C39 1.51(3) . ? N9 C43 1.35(2) . ? N9 C41 1.40(2) . ? N9 C44 1.45(2) . ? N10 C42 1.35(2) . ? N10 C43 1.35(2) . ? N10 C46 1.47(2) . ? C41 C42 1.35(2) . ? C43 C45 1.44(2) . ? C46 C47 1.44(2) . ? C47 C48 1.44(3) . ? C48 C49 1.58(3) . ? N11 C53 1.35(2) . ? N11 C51 1.38(2) . ? N11 C54 1.49(2) . ? N12 C53 1.32(2) . ? N12 C52 1.38(2) . ? N12 C56 1.493(19) . ? C51 C52 1.36(2) . ? C53 C55 1.48(2) . ? C56 C57 1.43(2) . ? C57 C58 1.44(2) . ? C58 C59 1.57(3) . ? N13 C63 1.33(2) . ? N13 C61 1.37(2) . ? N13 C64 1.46(2) . ? N14 C63 1.34(2) . ? N14 C62 1.38(2) . ? N14 C66 1.437(19) . ? C61 C62 1.34(2) . ? C63 C65 1.49(2) . ? C66 C67 1.31(2) . ? C67 C68 1.42(2) . ? C68 C69 1.46(3) . ? N3A C11A 1.35(2) . ? N3A C13A 1.37(2) . ? N3A C14A 1.46(2) . ? N4A C13A 1.32(2) . ? N4A C12A 1.36(2) . ? N4A C16A 1.45(2) . ? C11A C12A 1.37(2) . ? C13A C15A 1.43(2) . ? C16A C17A 1.44(3) . ? C17A C18A 1.48(3) . ? C18A C19A 1.53(3) . ? N3B C11B 1.31(2) . ? N3B C13B 1.34(2) . ? N3B C14B 1.49(2) . ? N4B C12B 1.33(2) . ? N4B C13B 1.39(2) . ? N4B C16B 1.45(2) . ? C12B C11B 1.41(2) . ? C13B C15B 1.41(2) . ? C16B C17B 1.52(3) . ? C17B C18B 1.49(3) . ? C18B C19B 1.52(3) . ? N5B C23B 1.32(2) . ? N5B C21B 1.38(2) . ? N5B C24B 1.48(2) . ? N6B C23B 1.33(2) . ? N6B C22B 1.37(2) . ? N6B C26B 1.45(2) . ? C21B C22B 1.37(2) . ? C23B C25B 1.48(2) . ? C26B C27B 1.51(3) . ? C27B C28B 1.51(2) . ? C28B C29B 1.46(3) . ? N7B C31B 1.37(2) . ? N7B C33B 1.37(2) . ? N7B C34B 1.45(2) . ? N8B C33B 1.29(2) . ? N8B C32B 1.41(2) . ? N8B C36B 1.45(2) . ? C31B C32B 1.37(2) . ? C33B C35B 1.49(2) . ? C36B C37B 1.56(2) . ? C37B C38B 1.59(3) . ? C38B C39B 1.53(3) . ? N9B C43B 1.35(2) . ? N9B C41B 1.39(2) . ? N9B C44B 1.45(2) . ? N10B C43B 1.31(2) . ? N10B C42B 1.41(2) . ? N10B C46B 1.45(2) . ? C41B C42B 1.32(2) . ? C43B C45B 1.49(2) . ? C46B C47B 1.46(2) . ? C47B C48B 1.51(3) . ? C48B C49B 1.53(3) . ? N13B C61B 1.32(2) . ? N13B C63B 1.35(2) . ? N13B C64B 1.43(2) . ? N14B C63B 1.36(2) . ? N14B C62B 1.36(2) . ? N14B C66B 1.41(2) . ? C61B C62B 1.36(2) . ? C63B C65B 1.44(2) . ? C67B C66B 1.44(2) . ? C67B C68B 1.49(3) . ? C68B C69B 1.51(3) . ? N11B C53B 1.334(19) . ? N11B C51B 1.37(2) . ? N11B C54B 1.45(2) . ? N12B C53B 1.328(19) . ? N12B C56B 1.412(19) . ? N12B C52B 1.42(2) . ? C51B C52B 1.33(2) . ? C53B C55B 1.48(2) . ? C56B C57B 1.42(2) . ? C57B C58B 1.49(2) . ? C58B C59B 1.56(3) . ? 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 S2 Ga1 Cl1 105.21(15) . . ? S2 Ga1 S4 116.28(14) . . ? Cl1 Ga1 S4 103.49(14) . . ? S2 Ga1 S3 115.31(13) . . ? Cl1 Ga1 S3 103.84(14) . . ? S4 Ga1 S3 110.95(14) . . ? S5 Ga2 S2 108.54(11) . . ? S5 Ga2 S7 110.00(11) . . ? S2 Ga2 S7 107.41(11) . . ? S5 Ga2 S6 109.56(10) . . ? S2 Ga2 S6 108.36(11) . . ? S7 Ga2 S6 112.85(10) . . ? S8 Ga3 S3 107.44(11) . . ? S8 Ga3 S6 111.35(11) . . ? S3 Ga3 S6 105.97(11) . . ? S8 Ga3 S9 109.79(11) . . ? S3 Ga3 S9 106.53(11) . . ? S6 Ga3 S9 115.30(11) . . ? S10 Ga4 S4 107.92(12) . . ? S10 Ga4 S7 111.21(11) . . ? S4 Ga4 S7 106.57(13) . . ? S10 Ga4 S9 110.44(11) . . ? S4 Ga4 S9 105.99(12) . . ? S7 Ga4 S9 114.31(10) . . ? S11 Ga5 S5 107.35(10) . . ? S11 Ga5 S13 108.63(11) . . ? S5 Ga5 S13 109.08(10) . . ? S11 Ga5 S12 109.19(10) . . ? S5 Ga5 S12 108.52(10) . . ? S13 Ga5 S12 113.87(10) . . ? S15 Ga6 S14 111.98(10) . . ? S15 Ga6 S12 111.28(10) . . ? S14 Ga6 S12 108.07(10) . . ? S15 Ga6 S6 110.80(10) . . ? S14 Ga6 S6 107.51(10) . . ? S12 Ga6 S6 106.98(10) . . ? S15 Ga7 S13 112.44(10) . . ? S15 Ga7 S16 111.77(10) . . ? S13 Ga7 S16 107.45(10) . . ? S15 Ga7 S7 110.66(10) . . ? S13 Ga7 S7 106.86(10) . . ? S16 Ga7 S7 107.39(10) . . ? S17 Ga8 S8 107.66(10) . . ? S17 Ga8 S14 109.34(10) . . ? S8 Ga8 S14 107.88(11) . . ? S17 Ga8 S18 109.26(11) . . ? S8 Ga8 S18 108.18(11) . . ? S14 Ga8 S18 114.31(10) . . ? S15 Ga9 S18 112.44(10) . . ? S15 Ga9 S19 112.59(10) . . ? S18 Ga9 S19 107.90(10) . . ? S15 Ga9 S9 109.98(10) . . ? S18 Ga9 S9 106.46(10) . . ? S19 Ga9 S9 107.15(10) . . ? S20 Ga10 S10 108.23(11) . . ? S20 Ga10 S19 108.89(11) . . ? S10 Ga10 S19 108.72(11) . . ? S20 Ga10 S16 109.34(11) . . ? S10 Ga10 S16 108.16(11) . . ? S19 Ga10 S16 113.38(10) . . ? S21 Ga11 S11 109.02(11) . . ? S21 Ga11 S23 107.27(11) . . ? S11 Ga11 S23 109.65(11) . . ? S21 Ga11 S22 108.26(11) . . ? S11 Ga11 S22 109.52(11) . . ? S23 Ga11 S22 113.03(10) . . ? S25 Ga12 S12 111.50(10) . . ? S25 Ga12 S24 111.53(10) . . ? S12 Ga12 S24 107.34(10) . . ? S25 Ga12 S22 111.79(10) . . ? S12 Ga12 S22 107.07(10) . . ? S24 Ga12 S22 107.35(10) . . ? S25 Ga13 S23 110.95(10) . . ? S25 Ga13 S13 112.14(10) . . ? S23 Ga13 S13 107.78(10) . . ? S25 Ga13 S26 111.49(10) . . ? S23 Ga13 S26 107.26(10) . . ? S13 Ga13 S26 106.97(10) . . ? S28 Ga14 S14 111.54(10) . . ? S28 Ga14 S27 111.20(10) . . ? S14 Ga14 S27 107.38(10) . . ? S28 Ga14 S24 111.22(10) . . ? S14 Ga14 S24 107.72(10) . . ? S27 Ga14 S24 107.58(10) . . ? S29 Ga15 S26 112.21(10) . . ? S29 Ga15 S30 110.95(10) . . ? S26 Ga15 S30 107.09(10) . . ? S29 Ga15 S16 111.75(10) . . ? S26 Ga15 S16 107.61(10) . . ? S30 Ga15 S16 106.95(10) . . ? S17 Ga16 S31 108.74(11) . . ? S17 Ga16 S32 109.57(11) . . ? S31 Ga16 S32 108.29(11) . . ? S17 Ga16 S27 110.12(11) . . ? S31 Ga16 S27 107.04(12) . . ? S32 Ga16 S27 112.96(10) . . ? S28 Ga17 S18 111.48(10) . . ? S28 Ga17 S32 110.66(10) . . ? S18 Ga17 S32 107.20(10) . . ? S28 Ga17 S33 112.53(10) . . ? S18 Ga17 S33 106.97(10) . . ? S32 Ga17 S33 107.74(10) . . ? S29 Ga18 S19 111.43(10) . . ? S29 Ga18 S33 112.16(10) . . ? S19 Ga18 S33 107.00(10) . . ? S29 Ga18 S34 111.56(10) . . ? S19 Ga18 S34 107.28(10) . . ? S33 Ga18 S34 107.13(10) . . ? S35 Ga19 S20 108.50(12) . . ? S35 Ga19 S30 108.05(11) . . ? S20 Ga19 S30 109.75(11) . . ? S35 Ga19 S34 108.21(12) . . ? S20 Ga19 S34 109.58(11) . . ? S30 Ga19 S34 112.65(10) . . ? N1 Ga20 S36 99.5(3) . . ? N1 Ga20 S37 101.5(3) . . ? S36 Ga20 S37 117.64(12) . . ? N1 Ga20 S21 102.9(3) . . ? S36 Ga20 S21 116.19(12) . . ? S37 Ga20 S21 114.98(12) . . ? S38 Ga21 S36 108.44(11) . . ? S38 Ga21 S39 109.50(11) . . ? S36 Ga21 S39 108.08(11) . . ? S38 Ga21 S22 110.48(11) . . ? S36 Ga21 S22 107.49(11) . . ? S39 Ga21 S22 112.71(10) . . ? S37 Ga22 S40 108.68(11) . . ? S37 Ga22 S23 108.83(11) . . ? S40 Ga22 S23 108.95(11) . . ? S37 Ga22 S39 108.12(11) . . ? S40 Ga22 S39 110.25(11) . . ? S23 Ga22 S39 111.95(10) . . ? S38 Ga23 S41 107.81(10) . . ? S38 Ga23 S42 109.02(10) . . ? S41 Ga23 S42 108.78(10) . . ? S38 Ga23 S24 108.55(10) . . ? S41 Ga23 S24 109.00(10) . . ? S42 Ga23 S24 113.51(10) . . ? S25 Ga24 S43 111.78(10) . . ? S25 Ga24 S39 110.73(10) . . ? S43 Ga24 S39 107.93(10) . . ? S25 Ga24 S42 111.75(10) . . ? S43 Ga24 S42 106.87(10) . . ? S39 Ga24 S42 107.56(10) . . ? S40 Ga25 S44 107.42(11) . . ? S40 Ga25 S43 109.43(10) . . ? S44 Ga25 S43 108.08(11) . . ? S40 Ga25 S26 108.92(11) . . ? S44 Ga25 S26 108.61(11) . . ? S43 Ga25 S26 114.16(10) . . ? S41 Ga26 S45 108.12(11) . . ? S41 Ga26 S27 110.41(11) . . ? S45 Ga26 S27 108.72(11) . . ? S41 Ga26 S46 109.15(11) . . ? S45 Ga26 S46 108.24(11) . . ? S27 Ga26 S46 112.09(10) . . ? S28 Ga27 S42 112.64(10) . . ? S28 Ga27 S47 111.60(10) . . ? S42 Ga27 S47 106.83(10) . . ? S28 Ga27 S46 110.69(10) . . ? S42 Ga27 S46 107.32(10) . . ? S47 Ga27 S46 107.50(10) . . ? S29 Ga28 S43 112.55(10) . . ? S29 Ga28 S47 111.06(10) . . ? S43 Ga28 S47 107.64(10) . . ? S29 Ga28 S48 110.61(10) . . ? S43 Ga28 S48 107.22(10) . . ? S47 Ga28 S48 107.53(10) . . ? S49 Ga29 S44 108.00(11) . . ? S49 Ga29 S30 107.74(12) . . ? S44 Ga29 S30 110.14(11) . . ? S49 Ga29 S48 109.37(12) . . ? S44 Ga29 S48 108.64(11) . . ? S30 Ga29 S48 112.83(10) . . ? N3 Ga30 S45 106.1(9) . . ? N3 Ga30 S51 101.7(8) . . ? S45 Ga30 S51 115.60(13) . . ? N3 Ga30 S31 99.1(8) . . ? S45 Ga30 S31 116.13(13) . . ? S51 Ga30 S31 114.98(13) . . ? N3 Ga30 S50 6.9(9) . . ? S45 Ga30 S50 99.5(2) . . ? S51 Ga30 S50 103.4(2) . . ? S31 Ga30 S50 104.1(2) . . ? S52 Ga31 S51 109.18(11) . . ? S52 Ga31 S32 109.35(11) . . ? S51 Ga31 S32 108.51(11) . . ? S52 Ga31 S46 110.22(11) . . ? S51 Ga31 S46 107.23(12) . . ? S32 Ga31 S46 112.28(10) . . ? S52 Ga32 S53 107.86(11) . . ? S52 Ga32 S33 108.83(11) . . ? S53 Ga32 S33 108.51(11) . . ? S52 Ga32 S47 109.54(11) . . ? S53 Ga32 S47 107.52(11) . . ? S33 Ga32 S47 114.38(10) . . ? S54 Ga33 S53 108.90(12) . . ? S54 Ga33 S48 107.97(11) . . ? S53 Ga33 S48 108.85(11) . . ? S54 Ga33 S34 108.20(12) . . ? S53 Ga33 S34 109.37(11) . . ? S48 Ga33 S34 113.46(11) . . ? S35 Ga34 S49 114.37(13) . . ? S35 Ga34 S55 103.61(14) . . ? S49 Ga34 S55 103.21(13) . . ? S35 Ga34 S54 115.07(13) . . ? S49 Ga34 S54 114.78(13) . . ? S55 Ga34 S54 103.62(14) . . ? S28 Cu1 S25 109.56(9) . . ? S28 Cu1 S15 109.43(10) . . ? S25 Cu1 S15 109.72(10) . . ? S28 Cu1 S29 109.32(10) . . ? S25 Cu1 S29 109.25(10) . . ? S15 Cu1 S29 109.55(10) . . ? Ga1 S2 Ga2 103.02(13) . . ? Ga3 S3 Ga1 104.33(12) . . ? Ga1 S4 Ga4 104.67(13) . . ? Ga2 S5 Ga5 108.14(11) . . ? Ga3 S6 Ga6 104.39(11) . . ? Ga3 S6 Ga2 109.98(11) . . ? Ga6 S6 Ga2 106.77(11) . . ? Ga7 S7 Ga4 104.85(11) . . ? Ga7 S7 Ga2 106.79(11) . . ? Ga4 S7 Ga2 110.48(12) . . ? Ga3 S8 Ga8 106.93(11) . . ? Ga9 S9 Ga3 105.76(11) . . ? Ga9 S9 Ga4 105.32(11) . . ? Ga3 S9 Ga4 109.52(12) . . ? Ga4 S10 Ga10 107.43(11) . . ? Ga11 S11 Ga5 108.30(11) . . ? Ga12 S12 Ga6 107.69(10) . . ? Ga12 S12 Ga5 107.32(11) . . ? Ga6 S12 Ga5 107.76(10) . . ? Ga7 S13 Ga13 107.19(10) . . ? Ga7 S13 Ga5 107.17(11) . . ? Ga13 S13 Ga5 106.56(10) . . ? Ga6 S14 Ga14 107.05(11) . . ? Ga6 S14 Ga8 107.74(10) . . ? Ga14 S14 Ga8 106.80(11) . . ? Ga9 S15 Ga7 110.41(10) . . ? Ga9 S15 Ga6 110.70(10) . . ? Ga7 S15 Ga6 110.35(11) . . ? Ga9 S15 Cu1 108.09(10) . . ? Ga7 S15 Cu1 108.62(10) . . ? Ga6 S15 Cu1 108.61(10) . . ? Ga7 S16 Ga15 106.85(10) . . ? Ga7 S16 Ga10 108.09(11) . . ? Ga15 S16 Ga10 107.27(11) . . ? Ga16 S17 Ga8 107.57(11) . . ? Ga9 S18 Ga17 106.58(11) . . ? Ga9 S18 Ga8 107.89(11) . . ? Ga17 S18 Ga8 106.72(11) . . ? Ga9 S19 Ga18 106.82(11) . . ? Ga9 S19 Ga10 107.78(11) . . ? Ga18 S19 Ga10 107.41(11) . . ? Ga19 S20 Ga10 108.04(11) . . ? Ga11 S21 Ga20 101.19(11) . . ? Ga12 S22 Ga21 105.95(11) . . ? Ga12 S22 Ga11 106.36(11) . . ? Ga21 S22 Ga11 109.33(11) . . ? Ga13 S23 Ga11 106.65(11) . . ? Ga13 S23 Ga22 107.55(11) . . ? Ga11 S23 Ga22 109.55(11) . . ? Ga12 S24 Ga14 107.69(10) . . ? Ga12 S24 Ga23 107.51(11) . . ? Ga14 S24 Ga23 107.46(11) . . ? Ga12 S25 Ga13 109.59(10) . . ? Ga12 S25 Ga24 109.72(10) . . ? Ga13 S25 Ga24 109.85(10) . . ? Ga12 S25 Cu1 109.02(10) . . ? Ga13 S25 Cu1 109.14(10) . . ? Ga24 S25 Cu1 109.52(10) . . ? Ga15 S26 Ga13 107.03(11) . . ? Ga15 S26 Ga25 107.68(11) . . ? Ga13 S26 Ga25 106.87(10) . . ? Ga14 S27 Ga26 106.82(11) . . ? Ga14 S27 Ga16 106.30(11) . . ? Ga26 S27 Ga16 109.67(11) . . ? Ga27 S28 Cu1 108.90(10) . . ? Ga27 S28 Ga17 109.74(10) . . ? Cu1 S28 Ga17 109.06(10) . . ? Ga27 S28 Ga14 109.66(10) . . ? Cu1 S28 Ga14 109.16(10) . . ? Ga17 S28 Ga14 110.29(11) . . ? Ga15 S29 Ga18 109.97(10) . . ? Ga15 S29 Ga28 109.57(11) . . ? Ga18 S29 Ga28 110.12(11) . . ? Ga15 S29 Cu1 108.76(10) . . ? Ga18 S29 Cu1 109.47(11) . . ? Ga28 S29 Cu1 108.94(10) . . ? Ga15 S30 Ga29 106.98(11) . . ? Ga15 S30 Ga19 107.32(11) . . ? Ga29 S30 Ga19 109.11(12) . . ? Ga16 S31 Ga30 102.29(12) . . ? Ga17 S32 Ga31 106.66(11) . . ? Ga17 S32 Ga16 107.15(11) . . ? Ga31 S32 Ga16 109.69(12) . . ? Ga18 S33 Ga17 107.04(11) . . ? Ga18 S33 Ga32 107.07(11) . . ? Ga17 S33 Ga32 106.04(11) . . ? Ga18 S34 Ga33 106.50(11) . . ? Ga18 S34 Ga19 106.42(11) . . ? Ga33 S34 Ga19 108.86(11) . . ? Ga19 S35 Ga34 103.12(12) . . ? Ga20 S36 Ga21 100.94(11) . . ? Ga20 S37 Ga22 100.17(12) . . ? Ga21 S38 Ga23 108.19(11) . . ? Ga24 S39 Ga21 107.10(11) . . ? Ga24 S39 Ga22 106.97(10) . . ? Ga21 S39 Ga22 110.13(11) . . ? Ga25 S40 Ga22 108.12(11) . . ? Ga26 S41 Ga23 108.43(11) . . ? Ga27 S42 Ga24 107.33(10) . . ? Ga27 S42 Ga23 106.83(11) . . ? Ga24 S42 Ga23 106.97(11) . . ? Ga28 S43 Ga24 107.07(11) . . ? Ga28 S43 Ga25 107.24(11) . . ? Ga24 S43 Ga25 106.80(11) . . ? Ga29 S44 Ga25 108.31(12) . . ? Ga26 S45 Ga30 101.02(12) . . ? Ga27 S46 Ga31 106.97(11) . . ? Ga27 S46 Ga26 107.18(11) . . ? Ga31 S46 Ga26 109.93(11) . . ? Ga28 S47 Ga27 107.35(11) . . ? Ga28 S47 Ga32 107.97(11) . . ? Ga27 S47 Ga32 107.13(11) . . ? Ga28 S48 Ga33 107.22(11) . . ? Ga28 S48 Ga29 106.97(11) . . ? Ga33 S48 Ga29 108.76(12) . . ? Ga29 S49 Ga34 102.55(12) . . ? Ga31 S51 Ga30 102.30(12) . . ? Ga32 S52 Ga31 108.04(12) . . ? Ga33 S53 Ga32 108.84(12) . . ? Ga33 S54 Ga34 102.79(13) . . ? C3 N1 C1 107.8(9) . . ? C3 N1 Ga20 127.9(7) . . ? C1 N1 Ga20 124.2(7) . . ? C3 N2 C2 108.7(9) . . ? C3 N2 C5 125.8(10) . . ? C2 N2 C5 125.4(10) . . ? C2 C1 N1 108.2(9) . . ? C1 C2 N2 106.5(9) . . ? N1 C3 N2 108.8(9) . . ? N1 C3 C4 125.7(10) . . ? N2 C3 C4 125.4(10) . . ? N2 C5 C6 110.4(11) . . ? C7 C6 C5 112.1(14) . . ? C6 C7 C8 109.0(16) . . ? C13 N3 C11 110.0(17) . . ? C13 N3 Ga30 128.1(19) . . ? C11 N3 Ga30 121.8(19) . . ? C13 N4 C12 107.8(14) . . ? C13 N4 C15 125.0(19) . . ? C12 N4 C15 127.2(19) . . ? N3 C11 C12 106.4(16) . . ? N4 C12 C11 108.0(16) . . ? N3 C13 N4 107.8(15) . . ? N3 C13 C14 128(2) . . ? N4 C13 C14 123.8(19) . . ? N4 C15 C16 108.2(18) . . ? C17 C16 C15 110(2) . . ? C18 C17 C16 113(3) . . ? C23 N5 C21 106.8(14) . . ? C23 N5 C24 126.8(17) . . ? C21 N5 C24 126.4(18) . . ? C22 N6 C23 105.7(13) . . ? C22 N6 C26 125.0(17) . . ? C23 N6 C26 129.3(17) . . ? C22 C21 N5 108.8(15) . . ? C21 C22 N6 109.7(16) . . ? N5 C23 N6 109.0(14) . . ? N5 C23 C25 124.1(16) . . ? N6 C23 C25 127.0(16) . . ? N6 C26 C27 107.7(14) . . ? C28 C27 C26 102.6(17) . . ? C29 C28 C27 114(2) . . ? C31 N7 C33 108.2(14) . . ? C31 N7 C34 127.9(17) . . ? C33 N7 C34 123.9(17) . . ? C33 N8 C32 108.5(13) . . ? C33 N8 C36 129.4(17) . . ? C32 N8 C36 122.1(16) . . ? C32 C31 N7 109.6(15) . . ? C31 C32 N8 105.1(14) . . ? N8 C33 N7 108.6(14) . . ? N8 C33 C35 132.4(17) . . ? N7 C33 C35 118.9(16) . . ? N8 C36 C37 117.8(19) . . ? C36 C37 C38 111(2) . . ? C39 C38 C37 110(2) . . ? C43 N9 C41 107.5(14) . . ? C43 N9 C44 130(2) . . ? C41 N9 C44 122.5(19) . . ? C42 N10 C43 108.3(14) . . ? C42 N10 C46 127.0(18) . . ? C43 N10 C46 124.7(18) . . ? C42 C41 N9 106.2(15) . . ? N10 C42 C41 109.4(16) . . ? N9 C43 N10 108.6(15) . . ? N9 C43 C45 129(2) . . ? N10 C43 C45 122.2(19) . . ? C47 C46 N10 117(2) . . ? C46 C47 C48 125(3) . . ? C47 C48 C49 112(3) . . ? C53 N11 C51 109.2(14) . . ? C53 N11 C54 119.9(18) . . ? C51 N11 C54 130.9(19) . . ? C53 N12 C52 107.7(14) . . ? C53 N12 C56 125.4(16) . . ? C52 N12 C56 126.8(18) . . ? C52 C51 N11 105.2(15) . . ? C51 C52 N12 109.1(16) . . ? N12 C53 N11 108.8(14) . . ? N12 C53 C55 128.1(18) . . ? N11 C53 C55 123.0(18) . . ? C57 C56 N12 110(2) . . ? C56 C57 C58 129(3) . . ? C57 C58 C59 111(2) . . ? C63 N13 C61 106.3(14) . . ? C63 N13 C64 130(2) . . ? C61 N13 C64 124(2) . . ? C63 N14 C62 106.4(14) . . ? C63 N14 C66 127(2) . . ? C62 N14 C66 126.1(19) . . ? C62 C61 N13 108.9(16) . . ? C61 C62 N14 107.6(16) . . ? N13 C63 N14 110.8(15) . . ? N13 C63 C65 125.0(19) . . ? N14 C63 C65 124.1(19) . . ? C67 C66 N14 142(3) . . ? C66 C67 C68 140(4) . . ? C67 C68 C69 130(3) . . ? C11A N3A C13A 107.4(15) . . ? C11A N3A C14A 129(2) . . ? C13A N3A C14A 123(2) . . ? C13A N4A C12A 108.3(15) . . ? C13A N4A C16A 126(2) . . ? C12A N4A C16A 125.8(19) . . ? N3A C11A C12A 107.5(16) . . ? N4A C12A C11A 107.6(16) . . ? N4A C13A N3A 109.2(15) . . ? N4A C13A C15A 128(2) . . ? N3A C13A C15A 123(2) . . ? C17A C16A N4A 121(3) . . ? C16A C17A C18A 120(3) . . ? C17A C18A C19A 114(3) . . ? C11B N3B C13B 111.6(16) . . ? C11B N3B C14B 128(2) . . ? C13B N3B C14B 120(2) . . ? C12B N4B C13B 107.5(15) . . ? C12B N4B C16B 130(2) . . ? C13B N4B C16B 122(2) . . ? N4B C12B C11B 108.3(16) . . ? N3B C11B C12B 105.8(16) . . ? N3B C13B N4B 106.6(15) . . ? N3B C13B C15B 126(2) . . ? N4B C13B C15B 128(2) . . ? N4B C16B C17B 119(2) . . ? C18B C17B C16B 115(3) . . ? C17B C18B C19B 113(3) . . ? C23B N5B C21B 108.0(15) . . ? C23B N5B C24B 124(2) . . ? C21B N5B C24B 128(2) . . ? C23B N6B C22B 108.4(15) . . ? C23B N6B C26B 124.2(19) . . ? C22B N6B C26B 127.3(18) . . ? C22B C21B N5B 107.0(16) . . ? C21B C22B N6B 106.5(16) . . ? N5B C23B N6B 109.9(15) . . ? N5B C23B C25B 126(2) . . ? N6B C23B C25B 124.4(19) . . ? N6B C26B C27B 113(2) . . ? C28B C27B C26B 109(2) . . ? C29B C28B C27B 119(3) . . ? C31B N7B C33B 108.5(14) . . ? C31B N7B C34B 128(2) . . ? C33B N7B C34B 123.2(19) . . ? C33B N8B C32B 109.5(14) . . ? C33B N8B C36B 127(2) . . ? C32B N8B C36B 123.3(19) . . ? C32B C31B N7B 107.6(15) . . ? C31B C32B N8B 105.8(15) . . ? N8B C33B N7B 108.4(15) . . ? N8B C33B C35B 131(2) . . ? N7B C33B C35B 120.4(19) . . ? N8B C36B C37B 114(2) . . ? C36B C37B C38B 102.5(19) . . ? C39B C38B C37B 104(2) . . ? C43B N9B C41B 107.2(14) . . ? C43B N9B C44B 129(2) . . ? C41B N9B C44B 124(2) . . ? C43B N10B C42B 107.7(14) . . ? C43B N10B C46B 135.1(19) . . ? C42B N10B C46B 117.1(18) . . ? C42B C41B N9B 108.0(16) . . ? C41B C42B N10B 107.4(16) . . ? N10B C43B N9B 109.6(15) . . ? N10B C43B C45B 130(2) . . ? N9B C43B C45B 120.0(19) . . ? N10B C46B C47B 118(2) . . ? C46B C47B C48B 115(3) . . ? C47B C48B C49B 109(3) . . ? C61B N13B C63B 108.5(15) . . ? C61B N13B C64B 131(2) . . ? C63B N13B C64B 120.5(19) . . ? C63B N14B C62B 108.0(15) . . ? C63B N14B C66B 123.1(19) . . ? C62B N14B C66B 129(2) . . ? N13B C61B C62B 109.0(16) . . ? N14B C62B C61B 106.7(16) . . ? N13B C63B N14B 107.7(15) . . ? N13B C63B C65B 124(2) . . ? N14B C63B C65B 128(2) . . ? C66B C67B C68B 122(2) . . ? N14B C66B C67B 134(2) . . ? C67B C68B C69B 114(3) . . ? C53B N11B C51B 107.5(14) . . ? C53B N11B C54B 126.8(18) . . ? C51B N11B C54B 125.6(19) . . ? C53B N12B C56B 133.4(18) . . ? C53B N12B C52B 106.8(14) . . ? C56B N12B C52B 119.8(16) . . ? C52B C51B N11B 109.1(16) . . ? C51B C52B N12B 106.5(15) . . ? N12B C53B N11B 110.1(14) . . ? N12B C53B C55B 128.0(17) . . ? N11B C53B C55B 121.8(17) . . ? N12B C56B C57B 124.9(19) . . ? C56B C57B C58B 123(2) . . ? C57B C58B C59B 110(2) . . ? _diffrn_measured_fraction_theta_max 0.967 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.967 _refine_diff_density_max 1.705 _refine_diff_density_min -1.211 _refine_diff_density_rms 0.163 data_x _database_code_depnum_ccdc_archive 'CCDC 857211' #TrackingRef 'CCDC834755-compound-1-WX7-45D.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cl2 Cu5 In30 S54, C108 H210 N25' _chemical_formula_sum 'C108 H210 Cl2 Cu5 In30 N25 S54' _chemical_formula_weight 7423.45 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 '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 monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.617(2) _cell_length_b 40.808(4) _cell_length_c 46.252(5) _cell_angle_alpha 90.00 _cell_angle_beta 94.748(2) _cell_angle_gamma 90.00 _cell_volume 44423(8) _cell_formula_units_Z 8 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 50857 _cell_measurement_theta_min 2.6916 _cell_measurement_theta_max 27.5787 _exptl_crystal_description Prism _exptl_crystal_colour orange _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.220 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 28368 _exptl_absorpt_coefficient_mu 4.083 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7343 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Saturn724+ (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 153889 _diffrn_reflns_av_R_equivalents 0.0477 _diffrn_reflns_av_sigmaI/netI 0.0604 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -52 _diffrn_reflns_limit_k_max 52 _diffrn_reflns_limit_l_min -60 _diffrn_reflns_limit_l_max 59 _diffrn_reflns_theta_min 2.67 _diffrn_reflns_theta_max 27.51 _reflns_number_total 49728 _reflns_number_gt 42937 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND. Version 3.0. Crystal Impact' _computing_publication_material 'Windows Word 2003' _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^)+(0.0450P)^2^+950.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 49728 _refine_ls_number_parameters 1442 _refine_ls_number_restraints 1004 _refine_ls_R_factor_all 0.0732 _refine_ls_R_factor_gt 0.0652 _refine_ls_wR_factor_ref 0.1653 _refine_ls_wR_factor_gt 0.1593 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.007 _refine_ls_shift/su_max 0.005 _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 In1 In 0.36020(3) 0.378231(14) 0.366337(15) 0.05466(16) Uani 1 1 d . . . In2 In 0.42204(3) 0.330639(13) 0.431164(13) 0.04687(14) Uani 1 1 d . . . In3 In 0.46262(3) 0.311561(13) 0.349073(13) 0.04479(13) Uani 1 1 d . . . In4 In 0.30334(3) 0.292626(14) 0.372060(14) 0.04715(14) Uani 1 1 d . . . In5 In 0.48512(2) 0.276695(12) 0.495237(12) 0.04077(12) Uani 1 1 d . . . In6 In 0.52395(3) 0.256012(14) 0.415601(13) 0.0383(2) Uani 0.730(6) 1 d P A 1 Cu6 Cu 0.52395(3) 0.256012(14) 0.415601(13) 0.0383(2) Uani 0.270(6) 1 d P A 2 In7 In 0.37124(3) 0.238205(15) 0.437413(14) 0.03791(17) Uani 0.601(3) 1 d P A 1 Cu7 Cu 0.37124(3) 0.238205(15) 0.437413(14) 0.03791(17) Uani 0.399(3) 1 d P A 2 In8 In 0.56409(2) 0.239784(13) 0.335412(12) 0.04007(12) Uani 1 1 d . . . In9 In 0.41069(3) 0.219863(15) 0.358780(13) 0.0400(2) Uani 0.668(6) 1 d P A 1 Cu9 Cu 0.41069(3) 0.219863(15) 0.358780(13) 0.0400(2) Uani 0.332(6) 1 d P A 2 In10 In 0.25456(2) 0.202198(13) 0.379513(12) 0.04090(12) Uani 1 1 d . . . In11 In 0.55053(3) 0.222930(14) 0.559528(12) 0.04417(13) Uani 1 1 d . . . In12 In 0.58835(3) 0.202764(15) 0.479229(13) 0.0379(2) Uani 0.655(6) 1 d P A 1 Cu12 Cu 0.58835(3) 0.202764(15) 0.479229(13) 0.0379(2) Uani 0.345(6) 1 d P A 2 In13 In 0.43541(3) 0.185039(14) 0.500668(13) 0.0371(2) Uani 0.684(6) 1 d P A 1 Cu13 Cu 0.43541(3) 0.185039(14) 0.500668(13) 0.0371(2) Uani 0.316(6) 1 d P A 2 In14 In 0.62652(3) 0.184935(15) 0.401205(13) 0.0375(2) Uani 0.608(6) 1 d P A 1 Cu14 Cu 0.62652(3) 0.184935(15) 0.401205(13) 0.0375(2) Uani 0.392(6) 1 d P A 2 In15 In 0.32330(3) 0.148656(14) 0.444690(14) 0.0390(2) Uani 0.697(6) 1 d P A 1 Cu15 Cu 0.32330(3) 0.148656(14) 0.444690(14) 0.0390(2) Uani 0.303(6) 1 d P A 2 In16 In 0.66721(2) 0.168454(15) 0.320774(12) 0.04485(13) Uani 1 1 d . . . In17 In 0.51279(3) 0.149040(16) 0.344268(14) 0.0401(2) Uani 0.643(6) 1 d P A 1 Cu17 Cu 0.51279(3) 0.149040(16) 0.344268(14) 0.0401(2) Uani 0.357(6) 1 d P A 2 In18 In 0.36245(3) 0.130236(15) 0.366403(13) 0.0403(2) Uani 0.712(6) 1 d P A 1 Cu18 Cu 0.36245(3) 0.130236(15) 0.366403(13) 0.0403(2) Uani 0.288(6) 1 d P A 2 In19 In 0.20363(2) 0.112629(14) 0.387328(14) 0.04731(14) Uani 1 1 d . . . In20 In 0.61101(3) 0.166511(16) 0.619044(12) 0.04936(14) Uani 1 1 d . . . In21 In 0.65608(2) 0.148092(15) 0.544510(11) 0.04276(12) Uani 1 1 d . . . In22 In 0.49677(2) 0.128910(14) 0.567297(11) 0.04177(12) Uani 1 1 d . . . In23 In 0.69380(2) 0.131459(14) 0.465727(11) 0.03823(11) Uani 1 1 d . . . In24 In 0.53596(3) 0.113060(14) 0.486847(13) 0.0375(2) Uani 0.684(6) 1 d P A 1 Cu24 Cu 0.53596(3) 0.113060(14) 0.486847(13) 0.0375(2) Uani 0.316(6) 1 d P A 2 In25 In 0.38301(2) 0.093213(12) 0.510612(11) 0.03757(11) Uani 1 1 d . . . In26 In 0.73390(2) 0.112798(15) 0.387575(12) 0.04387(13) Uani 1 1 d . . . In27 In 0.57554(2) 0.094953(14) 0.408542(12) 0.0371(2) Uani 0.741(6) 1 d P A 1 Cu27 Cu 0.57554(2) 0.094953(14) 0.408542(12) 0.0371(2) Uani 0.259(6) 1 d P A 2 In28 In 0.42472(3) 0.076600(15) 0.430651(14) 0.0389(2) Uani 0.578(6) 1 d P A 1 Cu28 Cu 0.42472(3) 0.076600(15) 0.430651(14) 0.0389(2) Uani 0.422(6) 1 d P A 2 In29 In 0.27201(3) 0.055410(14) 0.453479(13) 0.04669(13) Uani 1 1 d . . . In30 In 0.76272(3) 0.096586(17) 0.309764(13) 0.05095(15) Uani 1 1 d . . . In31 In 0.61510(2) 0.074494(14) 0.328411(12) 0.04476(13) Uani 1 1 d . . . In32 In 0.46339(2) 0.056637(13) 0.350400(12) 0.04188(12) Uani 1 1 d . . . In33 In 0.31138(3) 0.037962(14) 0.371651(14) 0.04698(13) Uani 1 1 d . . . In34 In 0.16587(3) 0.023824(16) 0.395498(16) 0.05672(16) Uani 1 1 d . . . Cu1 Cu 0.47488(4) 0.16680(2) 0.422698(19) 0.03537(18) Uani 1 1 d . A . S1 S 0.39513(12) 0.38596(5) 0.41669(5) 0.0593(6) Uani 1 1 d . B . S2 S 0.43458(11) 0.36663(5) 0.33420(5) 0.0547(6) Uani 1 1 d . B . S3 S 0.27282(11) 0.34722(6) 0.35722(6) 0.0619(6) Uani 1 1 d . B . S4 S 0.45941(10) 0.33238(5) 0.48125(5) 0.0476(5) Uani 1 1 d . B . S5 S 0.49989(9) 0.31237(4) 0.40120(4) 0.0424(4) Uani 1 1 d . A . S6 S 0.33839(9) 0.29324(5) 0.42456(4) 0.0430(4) Uani 1 1 d . A . S7 S 0.53608(10) 0.29456(5) 0.31886(5) 0.0508(5) Uani 1 1 d . B . S8 S 0.37978(9) 0.27398(5) 0.34167(4) 0.0424(4) Uani 1 1 d . A . S9 S 0.22284(9) 0.25617(5) 0.36355(5) 0.0480(5) Uani 1 1 d . B . S10 S 0.51897(10) 0.27785(5) 0.54632(4) 0.0487(5) Uani 1 1 d . B . S11 S 0.56318(8) 0.25858(4) 0.46575(4) 0.0385(4) Uani 1 1 d . A . S12 S 0.40118(8) 0.23969(4) 0.48863(4) 0.0381(4) Uani 1 1 d . A . S13 S 0.60172(8) 0.24059(4) 0.38733(4) 0.0380(4) Uani 1 1 d . A . S14 S 0.44469(9) 0.21905(4) 0.40905(4) 0.0425(4) Uani 1 1 d . . . S15 S 0.28843(8) 0.20314(5) 0.43197(4) 0.0386(4) Uani 1 1 d . A . S16 S 0.63854(9) 0.22307(5) 0.30568(4) 0.0480(5) Uani 1 1 d . B . S17 S 0.48127(8) 0.20233(5) 0.32732(4) 0.0399(4) Uani 1 1 d . A . S18 S 0.33012(8) 0.18358(5) 0.34881(4) 0.0399(4) Uani 1 1 d . A . S19 S 0.17161(9) 0.16691(5) 0.37279(5) 0.0495(5) Uani 1 1 d . B . S20 S 0.58617(11) 0.22378(6) 0.61018(5) 0.0548(5) Uani 1 1 d . B . S21 S 0.62817(8) 0.20515(5) 0.52951(4) 0.0413(4) Uani 1 1 d . A . S22 S 0.46716(8) 0.18537(5) 0.55199(4) 0.0398(4) Uani 1 1 d . A . S23 S 0.66608(8) 0.18815(5) 0.45102(4) 0.0378(4) Uani 1 1 d . A . S24 S 0.50814(9) 0.16706(5) 0.47121(4) 0.0421(4) Uani 1 1 d . . . S25 S 0.35204(8) 0.14992(4) 0.49630(4) 0.0368(4) Uani 1 1 d . A . S26 S 0.70452(8) 0.16950(5) 0.37295(4) 0.0414(4) Uani 1 1 d . A . S27 S 0.54575(8) 0.14968(5) 0.39459(4) 0.0421(4) Uani 1 1 d . . . S28 S 0.39868(9) 0.13107(5) 0.41655(5) 0.0439(4) Uani 1 1 d . . . S29 S 0.24146(8) 0.11210(5) 0.43915(5) 0.0434(4) Uani 1 1 d . A . S30 S 0.74286(10) 0.15177(6) 0.29184(5) 0.0549(5) Uani 1 1 d . B . S31 S 0.58395(9) 0.13051(5) 0.31279(4) 0.0427(4) Uani 1 1 d . A . S32 S 0.43268(8) 0.11265(5) 0.33432(4) 0.0408(4) Uani 1 1 d . A . S33 S 0.28015(8) 0.09435(5) 0.35691(5) 0.0446(4) Uani 1 1 d . A . S34 S 0.12253(9) 0.07606(6) 0.38163(6) 0.0608(6) Uani 1 1 d . B . S35 S 0.69277(10) 0.14735(6) 0.59499(4) 0.0525(5) Uani 1 1 d . B . S36 S 0.53152(10) 0.12868(6) 0.61792(4) 0.0506(5) Uani 1 1 d . B . S37 S 0.73184(8) 0.12993(6) 0.51620(4) 0.0449(4) Uani 1 1 d . B . S38 S 0.57371(8) 0.10946(5) 0.53738(4) 0.0392(4) Uani 1 1 d . A . S39 S 0.41679(9) 0.09164(5) 0.56159(4) 0.0438(4) Uani 1 1 d . B . S40 S 0.76969(8) 0.11163(6) 0.43805(4) 0.0487(5) Uani 1 1 d . B . S41 S 0.61140(8) 0.09305(4) 0.45927(4) 0.0371(4) Uani 1 1 d . A . S42 S 0.45963(8) 0.07337(4) 0.48103(4) 0.0369(4) Uani 1 1 d . A . S43 S 0.30189(9) 0.05636(5) 0.50474(4) 0.0434(4) Uani 1 1 d . B . S44 S 0.80853(9) 0.09317(7) 0.35907(5) 0.0571(6) Uani 1 1 d . B . S45 S 0.65150(8) 0.07419(5) 0.38079(4) 0.0416(4) Uani 1 1 d . A . S46 S 0.49872(8) 0.05550(4) 0.40267(4) 0.0393(4) Uani 1 1 d . A . S47 S 0.34898(9) 0.03649(5) 0.42361(5) 0.0436(4) Uani 1 1 d . A . S48 S 0.19363(11) 0.01693(6) 0.44669(6) 0.0608(6) Uani 1 1 d . B . S50 S 0.68912(10) 0.05517(6) 0.29955(5) 0.0575(6) Uani 1 1 d . B . S51 S 0.53789(10) 0.03549(5) 0.32247(5) 0.0516(5) Uani 1 1 d . B . S52 S 0.38258(10) 0.02044(5) 0.34037(5) 0.0519(5) Uani 1 1 d . B . S53 S 0.23128(11) 0.00083(6) 0.36316(6) 0.0614(6) Uani 1 1 d . B . Cl1 Cl 0.32845(16) 0.43323(7) 0.35149(7) 0.0892(10) Uani 0.50 1 d P B 1 Cl2 Cl 0.64643(17) 0.16500(10) 0.67030(6) 0.0947(10) Uani 0.50 1 d P B 1 Cl3 Cl 0.83710(12) 0.07913(8) 0.27879(6) 0.0714(7) Uani 0.50 1 d P B 1 Cl4 Cl 0.08581(17) -0.01391(10) 0.38656(12) 0.1228(15) Uani 0.50 1 d P B 1 S54 S 0.32845(16) 0.43323(7) 0.35149(7) 0.0892(10) Uani 0.50 1 d P B 2 S55 S 0.64643(17) 0.16500(10) 0.67030(6) 0.0947(10) Uani 0.50 1 d P B 2 S49 S 0.83710(12) 0.07913(8) 0.27879(6) 0.0714(7) Uani 0.50 1 d P B 2 S56 S 0.08581(17) -0.01391(10) 0.38656(12) 0.1228(15) Uani 0.50 1 d P B 2 N1 N 0.5921(4) 0.0047(2) 0.4604(2) 0.104(3) Uiso 1 1 d DU . . N2 N 0.6770(4) 0.0230(3) 0.4737(2) 0.108(3) Uiso 1 1 d DU . . C1 C 0.6219(5) 0.0065(3) 0.4355(2) 0.104(3) Uiso 1 1 d DU . . C2 C 0.6740(5) 0.0178(4) 0.4436(2) 0.107(3) Uiso 1 1 d DU . . C3 C 0.6274(5) 0.0146(3) 0.4824(2) 0.103(3) Uiso 1 1 d DU . . C4 C 0.5346(5) -0.0062(4) 0.4611(3) 0.112(4) Uiso 1 1 d DU . . C5 C 0.6126(6) 0.0179(4) 0.5130(3) 0.106(4) Uiso 1 1 d DU . . C6 C 0.7253(5) 0.0364(4) 0.4916(3) 0.108(3) Uiso 1 1 d DU . . C7 C 0.7810(5) 0.0326(4) 0.4782(4) 0.123(4) Uiso 1 1 d DU . . C8 C 0.8284(6) 0.0485(5) 0.4969(4) 0.135(4) Uiso 1 1 d DU . . C9 C 0.8836(7) 0.0465(6) 0.4828(5) 0.189(8) Uiso 1 1 d DU . . N1A N 0.5543(7) 0.1839(6) 0.2416(4) 0.212(6) Uiso 0.50 1 d PDU C 1 N2A N 0.6249(9) 0.2150(7) 0.2313(5) 0.207(6) Uiso 0.50 1 d PDU C 1 C1A C 0.5986(8) 0.1638(6) 0.2350(7) 0.201(5) Uiso 0.50 1 d PDU C 1 C2A C 0.6416(9) 0.1828(7) 0.2286(8) 0.205(6) Uiso 0.50 1 d PDU C 1 C3A C 0.5717(9) 0.2150(6) 0.2397(7) 0.207(6) Uiso 0.50 1 d PDU C 1 C4A C 0.5000 0.1729(8) 0.2500 0.208(6) Uiso 1 2 d SDU . 1 C5A C 0.5360(15) 0.2439(7) 0.2441(9) 0.209(6) Uiso 0.50 1 d PDU . 1 C6A C 0.6600(12) 0.2426(7) 0.2272(8) 0.207(6) Uiso 0.50 1 d PDU C 1 C7A C 0.7188(13) 0.2364(9) 0.2191(12) 0.207(6) Uiso 0.50 1 d PDU C 1 C8A C 0.7420(16) 0.2707(10) 0.2110(12) 0.213(6) Uiso 0.50 1 d PDU C 1 C9A C 0.697(2) 0.2956(9) 0.2189(12) 0.214(7) Uiso 0.50 1 d PDU C 1 N1B N 0.3888(9) -0.0517(5) 0.3920(4) 0.149(5) Uiso 0.50 1 d PDU D 1 N2B N 0.4382(9) -0.0509(5) 0.3547(4) 0.155(5) Uiso 0.50 1 d PDU D 1 C1B C 0.4426(10) -0.0396(6) 0.4010(5) 0.146(5) Uiso 0.50 1 d PDU D 1 C2B C 0.4735(9) -0.0391(7) 0.3779(5) 0.147(5) Uiso 0.50 1 d PDU D 1 C3B C 0.3882(9) -0.0578(7) 0.3638(4) 0.148(5) Uiso 0.50 1 d PDU D 1 C4B C 0.3416(11) -0.0552(8) 0.4093(6) 0.132(7) Uiso 0.50 1 d PDU D 1 C5B C 0.3396(11) -0.0720(8) 0.3468(6) 0.135(7) Uiso 0.50 1 d PDU D 1 C6B C 0.4541(13) -0.0532(7) 0.3250(5) 0.159(5) Uiso 0.50 1 d PDU D 1 C7B C 0.5027(12) -0.0746(9) 0.3198(7) 0.165(5) Uiso 0.50 1 d PDU D 1 C8B C 0.4847(19) -0.1055(7) 0.3047(8) 0.173(6) Uiso 0.50 1 d PDU D 1 C9B C 0.469(2) -0.1002(12) 0.2729(8) 0.196(9) Uiso 0.50 1 d PDU D 1 N1C N 0.9952(9) 0.1555(6) 0.3459(5) 0.170(5) Uiso 0.50 1 d PDU E 1 N2C N 0.9160(10) 0.1797(5) 0.3548(5) 0.173(5) Uiso 0.50 1 d PDU E 1 C1C C 1.0075(11) 0.1770(7) 0.3685(6) 0.170(6) Uiso 0.50 1 d PDU E 1 C2C C 0.9592(13) 0.1925(7) 0.3726(6) 0.171(5) Uiso 0.50 1 d PDU E 1 C3C C 0.9405(10) 0.1576(7) 0.3376(6) 0.168(5) Uiso 0.50 1 d PDU E 1 C4C C 1.0361(13) 0.1337(8) 0.3339(8) 0.176(8) Uiso 0.50 1 d PDU E 1 C5C C 0.9078(14) 0.1400(8) 0.3143(7) 0.168(7) Uiso 0.50 1 d PDU E 1 C6C C 0.8561(11) 0.1850(7) 0.3531(7) 0.172(5) Uiso 0.50 1 d PDU E 1 C7C C 0.8266(15) 0.2164(9) 0.3462(7) 0.177(5) Uiso 0.50 1 d PDU E 1 C8C C 0.7991(19) 0.2290(9) 0.3728(7) 0.175(5) Uiso 0.50 1 d PDU E 1 C9C C 0.762(2) 0.2582(11) 0.3685(9) 0.172(6) Uiso 0.50 1 d PDU E 1 N3 N 0.7746(7) 0.0608(4) 0.2090(3) 0.094(4) Uiso 0.50 1 d PDU F 1 N4 N 0.7960(7) 0.1124(3) 0.2056(3) 0.095(4) Uiso 0.50 1 d PDU F 1 C11 C 0.8262(7) 0.0630(4) 0.1976(4) 0.093(4) Uiso 0.50 1 d PDU F 1 C12 C 0.8385(7) 0.0944(5) 0.1949(5) 0.096(4) Uiso 0.50 1 d PDU F 1 C13 C 0.7571(7) 0.0910(4) 0.2138(5) 0.094(4) Uiso 0.50 1 d PDU F 1 C14 C 0.7447(10) 0.0310(5) 0.2158(6) 0.105(6) Uiso 0.50 1 d PDU F 1 C15 C 0.7037(9) 0.1009(6) 0.2254(6) 0.115(6) Uiso 0.50 1 d PDU F 1 C16 C 0.7901(9) 0.1473(4) 0.2074(5) 0.101(4) Uiso 0.50 1 d PDU F 1 C17 C 0.8404(11) 0.1679(6) 0.2129(6) 0.117(5) Uiso 0.50 1 d PDU F 1 C18 C 0.8752(11) 0.1639(8) 0.2405(6) 0.120(5) Uiso 0.50 1 d PDU F 1 C19 C 0.9319(13) 0.1821(11) 0.2404(9) 0.176(12) Uiso 0.50 1 d PDU F 1 N5 N 0.5819(8) 0.4056(4) 0.4135(4) 0.122(5) Uiso 0.50 1 d PDU G 1 N6 N 0.6337(8) 0.4030(5) 0.3772(4) 0.129(4) Uiso 0.50 1 d PDU G 1 C21 C 0.5471(8) 0.3954(6) 0.3898(5) 0.116(5) Uiso 0.50 1 d PDU G 1 C22 C 0.5798(10) 0.3942(7) 0.3674(4) 0.138(4) Uiso 0.50 1 d PDU G 1 C23 C 0.6343(8) 0.4094(6) 0.4057(4) 0.123(5) Uiso 0.50 1 d PDU G 1 C24 C 0.5611(13) 0.4107(8) 0.4421(5) 0.137(7) Uiso 0.50 1 d PDU G 1 C25 C 0.6879(9) 0.4207(7) 0.4209(6) 0.108(6) Uiso 0.50 1 d PDU G 1 C26 C 0.6866(10) 0.4072(8) 0.3629(5) 0.139(4) Uiso 0.50 1 d PDU G 1 C27 C 0.6780(13) 0.4118(11) 0.3310(5) 0.155(5) Uiso 0.50 1 d PDU G 1 C28 C 0.7310(13) 0.4200(12) 0.3165(7) 0.181(6) Uiso 0.50 1 d PDU G 1 C29 C 0.7153(19) 0.4367(12) 0.2874(8) 0.192(10) Uiso 0.50 1 d PDU G 1 N1D N 0.7367(11) 0.3431(6) 0.2623(6) 0.219(6) Uiso 0.50 1 d PDU H 2 N2D N 0.6460(11) 0.3311(6) 0.2570(6) 0.222(6) Uiso 0.50 1 d PDU H 2 C1D C 0.7197(15) 0.3337(8) 0.2893(6) 0.207(5) Uiso 0.50 1 d PDU H 2 C2D C 0.6646(15) 0.3259(9) 0.2856(6) 0.216(5) Uiso 0.50 1 d PDU H 2 C3D C 0.6907(12) 0.3418(8) 0.2432(6) 0.220(5) Uiso 0.50 1 d PDU H 2 C4D C 0.7942(13) 0.3529(10) 0.2575(9) 0.217(8) Uiso 0.50 1 d PDU H 2 C5D C 0.6888(18) 0.3477(11) 0.2120(6) 0.216(8) Uiso 0.50 1 d PDU H 2 C6D C 0.5876(12) 0.3270(8) 0.2445(9) 0.220(5) Uiso 0.50 1 d PDU H 2 C7D C 0.5509(15) 0.3569(10) 0.2507(10) 0.225(6) Uiso 0.50 1 d PDU . 2 C8D C 0.4926(13) 0.3547(10) 0.2358(11) 0.227(7) Uiso 0.50 1 d PDU . 2 C9D C 0.475(2) 0.3841(13) 0.2175(12) 0.232(8) Uiso 0.50 1 d PDU . 2 N1E N 0.5777(6) 0.0570(6) 0.2338(4) 0.189(6) Uiso 0.50 1 d PDU I 2 N2E N 0.5000 0.0390(6) 0.2500 0.187(5) Uiso 1 2 d SDU . 2 C1E C 0.5474(8) 0.0835(6) 0.2412(6) 0.185(5) Uiso 0.50 1 d PDU I 2 C2E C 0.5000 0.0715(6) 0.2500 0.192(5) Uiso 1 2 d SDU . 2 C3E C 0.5522(8) 0.0303(6) 0.2402(7) 0.187(6) Uiso 0.50 1 d PDU . 2 C4E C 0.6323(10) 0.0600(9) 0.2201(7) 0.176(7) Uiso 0.50 1 d PDU I 2 C5E C 0.5633(14) -0.0045(6) 0.2354(9) 0.190(6) Uiso 0.50 1 d PDU . 2 C6E C 0.4648(9) 0.0127(7) 0.2575(6) 0.186(5) Uiso 0.50 1 d PDU . 2 C7E C 0.4069(11) 0.0069(9) 0.2462(10) 0.192(6) Uiso 0.50 1 d PDU . 2 C8E C 0.3862(17) -0.0281(9) 0.2490(9) 0.192(7) Uiso 0.50 1 d PDU . 2 C9E C 0.410(2) -0.0417(10) 0.2787(9) 0.180(5) Uiso 0.50 1 d PDU . 2 N1F N 0.3658(10) 0.4924(6) 0.3084(5) 0.184(6) Uiso 0.50 1 d PDU J 2 N2F N 0.4511(10) 0.4760(6) 0.3227(5) 0.187(6) Uiso 0.50 1 d PDU J 2 C1F C 0.3883(13) 0.5142(6) 0.3288(6) 0.181(7) Uiso 0.50 1 d PDU J 2 C2F C 0.4400(13) 0.5043(7) 0.3377(6) 0.186(6) Uiso 0.50 1 d PDU J 2 C3F C 0.4052(11) 0.4694(6) 0.3046(6) 0.183(6) Uiso 0.50 1 d PDU J 2 C4F C 0.3093(12) 0.4932(9) 0.2932(8) 0.179(9) Uiso 0.50 1 d PDU J 2 C5F C 0.3979(16) 0.4410(8) 0.2858(8) 0.182(8) Uiso 0.50 1 d PDU J 2 C6F C 0.5035(11) 0.4576(8) 0.3251(7) 0.184(6) Uiso 0.50 1 d PDU J 2 C7F C 0.5346(13) 0.4581(10) 0.2973(8) 0.192(7) Uiso 0.50 1 d PDU J 2 C8F C 0.5687(18) 0.4891(9) 0.2949(10) 0.196(7) Uiso 0.50 1 d PDU J 2 C9F C 0.6313(15) 0.4810(12) 0.2915(12) 0.201(9) Uiso 0.50 1 d PDU J 2 N13 N 0.6746(9) 0.3112(5) 0.4015(5) 0.169(5) Uiso 0.50 1 d PDU K 2 N14 N 0.7212(10) 0.2832(6) 0.3710(5) 0.167(5) Uiso 0.50 1 d PDU K 2 C61 C 0.6569(11) 0.3215(6) 0.3739(6) 0.156(4) Uiso 0.50 1 d PDU K 2 C62 C 0.6859(13) 0.3051(8) 0.3551(5) 0.175(4) Uiso 0.50 1 d PDU K 2 C63 C 0.7142(11) 0.2879(6) 0.3989(5) 0.168(5) Uiso 0.50 1 d PDU K 2 C64 C 0.6560(14) 0.3230(8) 0.4287(6) 0.159(7) Uiso 0.50 1 d PDU K 2 C65 C 0.7431(15) 0.2709(8) 0.4239(6) 0.165(7) Uiso 0.50 1 d PDU K 2 C66 C 0.7590(17) 0.2609(9) 0.3581(6) 0.173(4) Uiso 0.50 1 d PDU K 2 C67 C 0.7649(17) 0.2624(10) 0.3265(6) 0.179(5) Uiso 0.50 1 d PDU K 2 C68 C 0.8062(18) 0.2371(9) 0.3162(7) 0.175(5) Uiso 0.50 1 d PDU K 2 C69 C 0.8313(19) 0.2491(12) 0.2893(9) 0.189(10) Uiso 0.50 1 d PDU K 2 N15 N 0.8405(8) 0.1878(5) 0.4819(4) 0.144(5) Uiso 0.50 1 d PDU L 2 N16 N 0.8906(8) 0.1571(5) 0.4552(5) 0.145(5) Uiso 0.50 1 d PDU L 2 C71 C 0.8735(11) 0.1668(6) 0.5001(4) 0.140(6) Uiso 0.50 1 d PDU L 2 C72 C 0.9026(11) 0.1481(6) 0.4837(5) 0.144(5) Uiso 0.50 1 d PDU L 2 C73 C 0.8518(10) 0.1813(6) 0.4550(4) 0.144(5) Uiso 0.50 1 d PDU L 2 C74 C 0.8016(11) 0.2118(6) 0.4924(6) 0.124(7) Uiso 0.50 1 d PDU L 2 C75 C 0.8257(14) 0.1979(8) 0.4289(5) 0.147(6) Uiso 0.50 1 d PDU L 2 C76 C 0.9159(13) 0.1430(6) 0.4309(6) 0.154(5) Uiso 0.50 1 d PDU L 2 C77 C 0.9341(17) 0.1080(6) 0.4324(7) 0.156(5) Uiso 0.50 1 d PDU L 2 C78 C 0.9673(17) 0.0989(7) 0.4071(8) 0.170(6) Uiso 0.50 1 d PDU L 2 C79 C 0.965(2) 0.0626(8) 0.4005(10) 0.189(11) Uiso 0.50 1 d PDU L 2 N7 N 0.2835(7) 0.4776(4) 0.4065(3) 0.212(5) Uiso 1 1 d DU . . N8 N 0.2058(7) 0.4721(4) 0.3793(3) 0.218(5) Uiso 1 1 d DU . . C31 C 0.2783(8) 0.5046(4) 0.3886(4) 0.213(5) Uiso 1 1 d DU . . C32 C 0.2297(9) 0.5009(5) 0.3715(4) 0.210(5) Uiso 1 1 d DU . . C33 C 0.2393(8) 0.4581(4) 0.4001(4) 0.203(5) Uiso 1 1 d DU . . C34 C 0.3319(9) 0.4711(6) 0.4280(5) 0.226(7) Uiso 1 1 d DU . . C35 C 0.2266(10) 0.4266(5) 0.4136(5) 0.195(6) Uiso 1 1 d DU . . C36 C 0.1516(8) 0.4574(6) 0.3689(5) 0.226(5) Uiso 1 1 d DU . . C37 C 0.1588(12) 0.4233(5) 0.3551(5) 0.228(5) Uiso 1 1 d DU . . C38 C 0.1736(13) 0.4307(7) 0.3242(6) 0.240(6) Uiso 1 1 d DU . . C39 C 0.1528(17) 0.4029(9) 0.3042(6) 0.301(10) Uiso 1 1 d DU . . N9 N 0.3481(6) 0.2068(4) 0.5829(3) 0.198(5) Uiso 1 1 d DU . . N10 N 0.4064(6) 0.1967(4) 0.6201(3) 0.206(5) Uiso 1 1 d DU . . C41 C 0.3398(8) 0.1741(4) 0.5904(4) 0.194(5) Uiso 1 1 d DU . . C42 C 0.3773(9) 0.1682(4) 0.6137(4) 0.206(5) Uiso 1 1 d DU . . C43 C 0.3881(8) 0.2191(4) 0.6009(4) 0.198(5) Uiso 1 1 d DU . . C44 C 0.3157(9) 0.2228(5) 0.5583(4) 0.187(7) Uiso 1 1 d DU . . C45 C 0.4104(10) 0.2532(4) 0.6013(5) 0.205(7) Uiso 1 1 d DU . . C46 C 0.4487(8) 0.2016(6) 0.6445(4) 0.217(5) Uiso 1 1 d DU . . C47 C 0.4170(10) 0.1989(8) 0.6732(4) 0.232(6) Uiso 1 1 d DU . . C48 C 0.4632(13) 0.1970(8) 0.6984(5) 0.249(6) Uiso 1 1 d DU . . C49 C 0.5076(13) 0.2243(9) 0.6947(8) 0.303(11) Uiso 1 1 d DU . . N11 N 0.1699(6) 0.1716(3) 0.4834(3) 0.179(4) Uiso 1 1 d DU . . N12 N 0.1318(6) 0.1232(4) 0.4765(3) 0.183(4) Uiso 1 1 d DU . . C51 C 0.1351(7) 0.1734(4) 0.4586(3) 0.175(5) Uiso 1 1 d DU . . C52 C 0.1103(8) 0.1438(5) 0.4538(4) 0.184(5) Uiso 1 1 d DU . . C53 C 0.1654(8) 0.1405(4) 0.4939(4) 0.177(5) Uiso 1 1 d DU . . C54 C 0.2063(8) 0.1962(4) 0.4975(4) 0.161(6) Uiso 1 1 d DU . . C55 C 0.1995(8) 0.1313(5) 0.5202(4) 0.159(6) Uiso 1 1 d DU . . C56 C 0.1175(9) 0.0887(4) 0.4767(5) 0.194(5) Uiso 1 1 d DU . . C57 C 0.0729(10) 0.0790(5) 0.4950(5) 0.208(5) Uiso 1 1 d DU . . C58 C 0.0609(12) 0.0417(6) 0.4927(6) 0.237(7) Uiso 1 1 d DU . . C59 C 0.0624(16) 0.0314(7) 0.5253(6) 0.286(10) Uiso 1 1 d DU . . 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 In1 0.0691(4) 0.0342(3) 0.0639(4) 0.0153(3) 0.0246(3) 0.0152(3) In2 0.0649(4) 0.0283(3) 0.0488(3) 0.0047(2) 0.0133(3) 0.0076(2) In3 0.0550(3) 0.0334(3) 0.0482(3) 0.0108(2) 0.0177(3) 0.0100(2) In4 0.0487(3) 0.0356(3) 0.0579(4) 0.0122(2) 0.0093(3) 0.0099(2) In5 0.0551(3) 0.0286(2) 0.0392(3) -0.0020(2) 0.0076(2) 0.0030(2) In6 0.0434(3) 0.0304(3) 0.0418(4) 0.0040(2) 0.0082(2) 0.0031(2) Cu6 0.0434(3) 0.0304(3) 0.0418(4) 0.0040(2) 0.0082(2) 0.0031(2) In7 0.0454(3) 0.0290(3) 0.0404(3) 0.0050(2) 0.0103(3) 0.0042(2) Cu7 0.0454(3) 0.0290(3) 0.0404(3) 0.0050(2) 0.0103(3) 0.0042(2) In8 0.0466(3) 0.0370(3) 0.0381(3) 0.0079(2) 0.0131(2) 0.0080(2) In9 0.0476(4) 0.0334(3) 0.0392(4) 0.0030(2) 0.0057(3) 0.0063(3) Cu9 0.0476(4) 0.0334(3) 0.0392(4) 0.0030(2) 0.0057(3) 0.0063(3) In10 0.0383(3) 0.0360(3) 0.0482(3) 0.0066(2) 0.0030(2) 0.0054(2) In11 0.0606(3) 0.0363(3) 0.0354(3) -0.0036(2) 0.0023(2) -0.0005(2) In12 0.0439(4) 0.0358(3) 0.0344(4) 0.0016(2) 0.0060(2) -0.0010(2) Cu12 0.0439(4) 0.0358(3) 0.0344(4) 0.0016(2) 0.0060(2) -0.0010(2) In13 0.0411(3) 0.0338(3) 0.0368(4) 0.0006(2) 0.0057(2) 0.0033(2) Cu13 0.0411(3) 0.0338(3) 0.0368(4) 0.0006(2) 0.0057(2) 0.0033(2) In14 0.0414(4) 0.0357(4) 0.0363(4) 0.0002(2) 0.0080(2) 0.0032(2) Cu14 0.0414(4) 0.0357(4) 0.0363(4) 0.0002(2) 0.0080(2) 0.0032(2) In15 0.0416(4) 0.0316(3) 0.0443(4) 0.0000(2) 0.0071(3) -0.0007(2) Cu15 0.0416(4) 0.0316(3) 0.0443(4) 0.0000(2) 0.0071(3) -0.0007(2) In16 0.0491(3) 0.0475(3) 0.0398(3) 0.0060(2) 0.0143(2) 0.0126(2) In17 0.0426(4) 0.0403(4) 0.0377(4) 0.0011(3) 0.0042(3) 0.0081(3) Cu17 0.0426(4) 0.0403(4) 0.0377(4) 0.0011(3) 0.0042(3) 0.0081(3) In18 0.0434(4) 0.0376(4) 0.0398(4) 0.0016(2) 0.0020(2) -0.0004(2) Cu18 0.0434(4) 0.0376(4) 0.0398(4) 0.0016(2) 0.0020(2) -0.0004(2) In19 0.0397(3) 0.0389(3) 0.0623(4) 0.0045(3) -0.0020(2) -0.0011(2) In20 0.0614(4) 0.0523(3) 0.0337(3) 0.0007(2) 0.0002(2) -0.0043(3) In21 0.0446(3) 0.0503(3) 0.0330(3) 0.0000(2) 0.0008(2) 0.0028(2) In22 0.0497(3) 0.0417(3) 0.0341(3) 0.0045(2) 0.0045(2) -0.0051(2) In23 0.0377(2) 0.0436(3) 0.0335(3) 0.0017(2) 0.0030(2) 0.0059(2) In24 0.0441(4) 0.0323(3) 0.0360(4) 0.0001(2) 0.0040(2) 0.0025(2) Cu24 0.0441(4) 0.0323(3) 0.0360(4) 0.0001(2) 0.0040(2) 0.0025(2) In25 0.0420(3) 0.0320(2) 0.0391(3) 0.0053(2) 0.0060(2) -0.0020(2) In26 0.0408(3) 0.0560(3) 0.0354(3) 0.0006(2) 0.0067(2) 0.0125(2) In27 0.0423(3) 0.0328(3) 0.0369(3) 0.0019(2) 0.0079(2) 0.0066(2) Cu27 0.0423(3) 0.0328(3) 0.0369(3) 0.0019(2) 0.0079(2) 0.0066(2) In28 0.0407(4) 0.0325(4) 0.0434(4) 0.0014(3) 0.0023(3) 0.0007(3) Cu28 0.0407(4) 0.0325(4) 0.0434(4) 0.0014(3) 0.0023(3) 0.0007(3) In29 0.0493(3) 0.0393(3) 0.0512(3) 0.0056(2) 0.0023(2) -0.0103(2) In30 0.0510(3) 0.0620(4) 0.0413(3) -0.0015(3) 0.0122(2) 0.0162(3) In31 0.0486(3) 0.0442(3) 0.0425(3) -0.0069(2) 0.0098(2) 0.0087(2) In32 0.0468(3) 0.0364(3) 0.0427(3) -0.0082(2) 0.0050(2) 0.0019(2) In33 0.0478(3) 0.0388(3) 0.0540(3) -0.0084(2) 0.0024(3) -0.0044(2) In34 0.0473(3) 0.0461(3) 0.0756(4) 0.0007(3) -0.0020(3) -0.0103(3) Cu1 0.0398(4) 0.0299(4) 0.0368(5) 0.0015(3) 0.0053(4) 0.0034(3) S1 0.0884(17) 0.0289(9) 0.0632(14) 0.0082(9) 0.0219(12) 0.0137(10) S2 0.0705(14) 0.0359(10) 0.0612(13) 0.0170(9) 0.0260(11) 0.0143(10) S3 0.0616(13) 0.0430(12) 0.0827(17) 0.0223(11) 0.0161(12) 0.0186(10) S4 0.0659(13) 0.0274(9) 0.0508(11) -0.0022(8) 0.0121(10) 0.0052(8) S5 0.0547(11) 0.0284(8) 0.0456(10) 0.0044(7) 0.0133(8) 0.0034(8) S6 0.0523(11) 0.0299(9) 0.0483(11) 0.0044(7) 0.0121(9) 0.0100(8) S7 0.0621(12) 0.0407(10) 0.0531(12) 0.0166(9) 0.0253(10) 0.0133(9) S8 0.0480(10) 0.0352(9) 0.0449(10) 0.0090(8) 0.0088(8) 0.0104(8) S9 0.0435(10) 0.0419(10) 0.0587(12) 0.0124(9) 0.0054(9) 0.0114(8) S10 0.0713(13) 0.0342(9) 0.0407(10) -0.0061(8) 0.0052(9) 0.0014(9) S11 0.0462(9) 0.0297(8) 0.0404(9) -0.0024(7) 0.0084(8) -0.0005(7) S12 0.0464(9) 0.0288(8) 0.0402(9) -0.0014(7) 0.0099(8) 0.0039(7) S13 0.0448(9) 0.0336(9) 0.0366(9) 0.0040(7) 0.0091(7) 0.0013(7) S14 0.0507(10) 0.0276(8) 0.0496(11) 0.0056(7) 0.0068(8) 0.0078(8) S15 0.0398(9) 0.0346(9) 0.0422(10) 0.0041(7) 0.0071(7) 0.0054(7) S16 0.0583(12) 0.0473(11) 0.0410(10) 0.0113(8) 0.0202(9) 0.0128(9) S17 0.0452(9) 0.0397(10) 0.0354(9) 0.0049(7) 0.0071(7) 0.0072(8) S18 0.0408(9) 0.0394(9) 0.0394(9) 0.0029(7) 0.0026(7) 0.0076(8) S19 0.0392(9) 0.0433(11) 0.0648(13) 0.0078(9) -0.0035(9) 0.0032(8) S20 0.0790(15) 0.0477(12) 0.0372(10) -0.0063(9) 0.0010(10) -0.0034(11) S21 0.0475(10) 0.0399(10) 0.0361(9) -0.0025(7) 0.0023(8) -0.0021(8) S22 0.0500(10) 0.0343(9) 0.0359(9) -0.0010(7) 0.0091(8) -0.0001(8) S23 0.0397(9) 0.0360(9) 0.0380(9) 0.0020(7) 0.0040(7) 0.0012(7) S24 0.0500(10) 0.0419(10) 0.0343(9) 0.0009(7) 0.0027(8) 0.0034(8) S25 0.0421(9) 0.0289(8) 0.0402(9) 0.0032(7) 0.0090(7) 0.0028(7) S26 0.0409(9) 0.0470(10) 0.0374(9) 0.0034(8) 0.0090(7) 0.0048(8) S27 0.0449(10) 0.0402(10) 0.0426(10) 0.0006(8) 0.0123(8) 0.0091(8) S28 0.0453(10) 0.0390(10) 0.0477(11) -0.0014(8) 0.0051(8) -0.0049(8) S29 0.0407(9) 0.0377(9) 0.0520(11) 0.0045(8) 0.0055(8) -0.0012(8) S30 0.0580(12) 0.0658(14) 0.0436(11) 0.0045(10) 0.0199(9) 0.0166(11) S31 0.0481(10) 0.0444(10) 0.0362(9) -0.0013(8) 0.0084(8) 0.0098(8) S32 0.0470(10) 0.0375(9) 0.0374(9) -0.0031(7) 0.0013(8) 0.0040(8) S33 0.0427(10) 0.0403(10) 0.0497(11) -0.0019(8) -0.0022(8) 0.0002(8) S34 0.0427(11) 0.0477(12) 0.0901(18) 0.0044(12) -0.0058(11) -0.0064(9) S35 0.0557(12) 0.0650(14) 0.0355(10) 0.0019(9) -0.0039(9) -0.0005(10) S36 0.0662(13) 0.0521(12) 0.0336(10) 0.0045(8) 0.0046(9) -0.0061(10) S37 0.0411(9) 0.0570(12) 0.0360(10) -0.0002(8) -0.0008(7) 0.0058(9) S38 0.0433(9) 0.0396(9) 0.0348(9) 0.0042(7) 0.0038(7) 0.0027(8) S39 0.0508(10) 0.0419(10) 0.0394(10) 0.0077(8) 0.0072(8) -0.0060(8) S40 0.0409(10) 0.0680(14) 0.0375(10) 0.0017(9) 0.0049(8) 0.0166(9) S41 0.0394(9) 0.0339(9) 0.0382(9) 0.0016(7) 0.0039(7) 0.0055(7) S42 0.0436(9) 0.0284(8) 0.0394(9) 0.0027(7) 0.0068(7) 0.0017(7) S43 0.0474(10) 0.0349(9) 0.0485(11) 0.0041(8) 0.0081(8) -0.0078(8) S44 0.0465(11) 0.0824(17) 0.0435(11) -0.0009(11) 0.0109(9) 0.0240(11) S45 0.0458(10) 0.0397(10) 0.0401(10) -0.0012(8) 0.0079(8) 0.0117(8) S46 0.0455(9) 0.0320(9) 0.0405(10) -0.0025(7) 0.0038(8) 0.0033(7) S47 0.0504(10) 0.0305(9) 0.0498(11) 0.0002(8) 0.0032(9) -0.0040(8) S48 0.0598(13) 0.0497(13) 0.0724(16) 0.0068(11) 0.0030(11) -0.0192(11) S50 0.0597(13) 0.0626(14) 0.0523(12) -0.0153(10) 0.0174(10) 0.0116(11) S51 0.0570(12) 0.0460(11) 0.0529(12) -0.0169(9) 0.0124(10) 0.0031(9) S52 0.0539(12) 0.0443(11) 0.0573(13) -0.0164(9) 0.0045(10) -0.0046(9) S53 0.0582(13) 0.0466(12) 0.0782(17) -0.0111(11) -0.0015(12) -0.0115(10) Cl1 0.124(3) 0.0470(14) 0.103(2) 0.0316(14) 0.051(2) 0.0370(15) Cl2 0.119(3) 0.119(3) 0.0431(14) 0.0023(15) -0.0148(15) -0.013(2) Cl3 0.0682(15) 0.092(2) 0.0577(14) -0.0041(13) 0.0271(12) 0.0230(14) Cl4 0.090(2) 0.086(2) 0.188(5) 0.007(3) -0.016(3) -0.025(2) S54 0.124(3) 0.0470(14) 0.103(2) 0.0316(14) 0.051(2) 0.0370(15) S55 0.119(3) 0.119(3) 0.0431(14) 0.0023(15) -0.0148(15) -0.013(2) S49 0.0682(15) 0.092(2) 0.0577(14) -0.0041(13) 0.0271(12) 0.0230(14) S56 0.090(2) 0.086(2) 0.188(5) 0.007(3) -0.016(3) -0.025(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 In1 S1 2.426(3) . ? In1 S3 2.428(3) . ? In1 S2 2.440(2) . ? In1 Cl1 2.447(2) . ? In2 S4 2.411(2) . ? In2 S1 2.425(2) . ? In2 S6 2.495(2) . ? In2 S5 2.506(2) . ? In3 S7 2.418(2) . ? In3 S2 2.426(2) . ? In3 S8 2.487(2) . ? In3 S5 2.498(2) . ? In4 S9 2.421(2) . ? In4 S3 2.423(2) . ? In4 S8 2.497(2) . ? In4 S6 2.500(2) . ? In5 S4 2.426(2) . ? In5 S10 2.431(2) . ? In5 S12 2.491(2) . ? In5 S11 2.4942(19) . ? In6 S14 2.403(2) . ? In6 S13 2.4241(19) . ? In6 S11 2.428(2) . ? In6 S5 2.4479(19) . ? In7 S14 2.391(2) . ? In7 S12 2.416(2) . ? In7 S15 2.420(2) . ? In7 S6 2.4336(19) . ? In8 S16 2.418(2) . ? In8 S7 2.436(2) . ? In8 S17 2.486(2) . ? In8 S13 2.491(2) . ? In9 S14 2.396(2) . ? In9 S17 2.4103(19) . ? In9 S18 2.425(2) . ? In9 S8 2.4375(19) . ? In10 S9 2.422(2) . ? In10 S19 2.431(2) . ? In10 S18 2.490(2) . ? In10 S15 2.491(2) . ? In11 S20 2.423(2) . ? In11 S10 2.424(2) . ? In11 S22 2.497(2) . ? In11 S21 2.498(2) . ? In12 S24 2.394(2) . ? In12 S23 2.4133(19) . ? In12 S11 2.4227(19) . ? In12 S21 2.437(2) . ? In13 S24 2.394(2) . ? In13 S12 2.4212(19) . ? In13 S22 2.430(2) . ? In13 S25 2.4302(19) . ? In14 S27 2.389(2) . ? In14 S23 2.417(2) . ? In14 S13 2.4190(19) . ? In14 S26 2.4284(19) . ? In15 S28 2.400(2) . ? In15 S15 2.4263(19) . ? In15 S25 2.427(2) . ? In15 S29 2.438(2) . ? In16 S16 2.415(2) . ? In16 S30 2.417(2) . ? In16 S26 2.500(2) . ? In16 S31 2.506(2) . ? In17 S27 2.392(2) . ? In17 S17 2.409(2) . ? In17 S32 2.419(2) . ? In17 S31 2.4333(19) . ? In18 S28 2.405(2) . ? In18 S32 2.424(2) . ? In18 S18 2.425(2) . ? In18 S33 2.444(2) . ? In19 S19 2.418(2) . ? In19 S34 2.425(2) . ? In19 S29 2.488(2) . ? In19 S33 2.495(2) . ? In20 S36 2.428(2) . ? In20 S35 2.436(2) . ? In20 S20 2.436(2) . ? In20 Cl2 2.449(3) . ? In21 S37 2.419(2) . ? In21 S35 2.422(2) . ? In21 S21 2.502(2) . ? In21 S38 2.504(2) . ? In22 S36 2.416(2) . ? In22 S39 2.422(2) . ? In22 S22 2.493(2) . ? In22 S38 2.503(2) . ? In23 S40 2.426(2) . ? In23 S37 2.432(2) . ? In23 S23 2.4839(19) . ? In23 S41 2.497(2) . ? In24 S24 2.394(2) . ? In24 S41 2.4176(19) . ? In24 S42 2.4219(19) . ? In24 S38 2.4360(19) . ? In25 S39 2.426(2) . ? In25 S43 2.433(2) . ? In25 S42 2.4923(19) . ? In25 S25 2.4995(18) . ? In26 S40 2.417(2) . ? In26 S44 2.423(2) . ? In26 S26 2.493(2) . ? In26 S45 2.503(2) . ? In27 S27 2.413(2) . ? In27 S46 2.424(2) . ? In27 S41 2.4288(19) . ? In27 S45 2.4422(19) . ? In28 S28 2.383(2) . ? In28 S42 2.410(2) . ? In28 S46 2.418(2) . ? In28 S47 2.427(2) . ? In29 S43 2.417(2) . ? In29 S48 2.428(2) . ? In29 S47 2.495(2) . ? In29 S29 2.496(2) . ? In30 S30 2.432(3) . ? In30 S50 2.442(3) . ? In30 S44 2.446(2) . ? In30 Cl3 2.462(2) . ? In31 S50 2.418(2) . ? In31 S51 2.419(2) . ? In31 S31 2.490(2) . ? In31 S45 2.503(2) . ? In32 S51 2.426(2) . ? In32 S52 2.427(2) . ? In32 S46 2.492(2) . ? In32 S32 2.493(2) . ? In33 S52 2.416(2) . ? In33 S53 2.430(2) . ? In33 S47 2.493(2) . ? In33 S33 2.494(2) . ? In34 S48 2.421(3) . ? In34 S53 2.426(3) . ? In34 S34 2.428(3) . ? In34 Cl4 2.447(4) . ? Cu1 S27 2.311(2) . ? Cu1 S24 2.315(2) . ? Cu1 S28 2.315(2) . ? Cu1 S14 2.319(2) . ? N1 C3 1.325(11) . ? N1 C1 1.401(12) . ? N1 C4 1.433(12) . ? N2 C3 1.316(11) . ? N2 C2 1.407(12) . ? N2 C6 1.457(11) . ? C1 C2 1.340(13) . ? C3 C5 1.492(12) . ? C6 C7 1.510(14) . ? C7 C8 1.505(15) . ? C8 C9 1.508(16) . ? N1A C3A 1.339(15) . ? N1A C1A 1.384(16) . ? N1A C4A 1.442(14) . ? N2A C3A 1.344(14) . ? N2A C2A 1.378(16) . ? N2A C6A 1.424(14) . ? C1A C2A 1.330(16) . ? C3A C5A 1.473(15) . ? C4A N1A 1.442(14) 2_655 ? C5A C5A 1.83(7) 2_655 ? C6A C7A 1.489(18) . ? C7A C8A 1.561(18) . ? C8A C9A 1.529(19) . ? N1B C3B 1.327(14) . ? N1B C1B 1.394(15) . ? N1B C4B 1.432(14) . ? N2B C3B 1.317(14) . ? N2B C2B 1.389(15) . ? N2B C6B 1.457(14) . ? C1B C2B 1.344(16) . ? C3B C5B 1.456(14) . ? C6B C7B 1.477(18) . ? C7B C8B 1.488(19) . ? C8B C9B 1.502(19) . ? N1C C3C 1.322(15) . ? N1C C1C 1.372(15) . ? N1C C4C 1.459(15) . ? N2C C3C 1.363(15) . ? N2C C2C 1.363(15) . ? N2C C6C 1.427(14) . ? C1C C2C 1.332(16) . ? C3C C5C 1.458(15) . ? C6C C7C 1.480(18) . ? C7C C8C 1.523(19) . ? C8C C9C 1.481(19) . ? N3 C13 1.324(14) . ? N3 C11 1.372(14) . ? N3 C14 1.453(14) . ? N4 C13 1.344(13) . ? N4 C12 1.369(14) . ? N4 C16 1.436(14) . ? C11 C12 1.321(15) . ? C13 C15 1.467(14) . ? C16 C17 1.461(16) . ? C17 C18 1.469(18) . ? C18 C19 1.532(18) . ? N5 C23 1.324(15) . ? N5 C21 1.380(15) . ? N5 C24 1.463(15) . ? N6 C23 1.344(15) . ? N6 C22 1.365(15) . ? N6 C26 1.472(15) . ? C21 C22 1.339(16) . ? C23 C25 1.471(15) . ? C26 C27 1.481(18) . ? C27 C28 1.506(19) . ? C28 C29 1.526(19) . ? N1D C3D 1.343(15) . ? N1D C1D 1.395(16) . ? N1D C4D 1.452(15) . ? N2D C3D 1.350(15) . ? N2D C2D 1.374(16) . ? N2D C6D 1.461(14) . ? C1D C2D 1.336(17) . ? C3D C5D 1.462(15) . ? C6D C7D 1.537(19) . ? C7D C8D 1.25(6) 2_655 ? C7D C8D 1.489(19) . ? C7D C9D 1.98(6) 2_655 ? C8D C7D 1.25(6) 2_655 ? C8D C8D 1.33(10) 2_655 ? C8D C9D 1.508(19) . ? C9D C7D 1.98(6) 2_655 ? N1E C3E 1.290(15) . ? N1E C1E 1.356(16) . ? N1E C4E 1.490(15) . ? N2E C2E 1.328(15) . ? N2E C3E 1.393(14) 2_655 ? N2E C3E 1.393(14) . ? N2E C6E 1.418(14) . ? N2E C6E 1.418(14) 2_655 ? C1E C2E 1.314(15) . ? C2E C1E 1.314(15) 2_655 ? C3E C6E 0.84(4) 2_655 ? C3E C7E 1.46(3) 2_655 ? C3E C5E 1.464(15) . ? C5E C6E 1.04(2) 2_655 ? C5E C7E 1.16(5) 2_655 ? C5E C8E 1.65(4) 2_655 ? C5E C9E 1.79(4) 2_655 ? C6E C3E 0.84(4) 2_655 ? C6E C5E 1.04(2) 2_655 ? C6E C7E 1.442(18) . ? C6E C6E 1.85(5) 2_655 ? C7E C5E 1.16(5) 2_655 ? C7E C3E 1.46(3) 2_655 ? C7E C8E 1.519(18) . ? C8E C9E 1.537(19) . ? C8E C5E 1.65(4) 2_655 ? C9E C5E 1.79(4) 2_655 ? N1F C3F 1.340(15) . ? N1F C1F 1.374(16) . ? N1F C4F 1.454(15) . ? N2F C3F 1.342(15) . ? N2F C2F 1.380(15) . ? N2F C6F 1.444(14) . ? C1F C2F 1.321(16) . ? C3F C5F 1.452(15) . ? C6F C7F 1.534(18) . ? C7F C8F 1.506(19) . ? C8F C9F 1.536(19) . ? N13 C63 1.346(15) . ? N13 C61 1.376(15) . ? N13 C64 1.448(14) . ? N14 C63 1.327(14) . ? N14 C62 1.390(15) . ? N14 C66 1.442(14) . ? C61 C62 1.331(16) . ? C63 C65 1.469(15) . ? C66 C67 1.477(18) . ? C67 C68 1.523(19) . ? C68 C69 1.506(19) . ? N15 C73 1.325(14) . ? N15 C71 1.393(15) . ? N15 C74 1.452(14) . ? N16 C73 1.346(14) . ? N16 C72 1.375(15) . ? N16 C76 1.439(14) . ? C71 C72 1.309(16) . ? C73 C75 1.475(14) . ? C76 C77 1.492(18) . ? C77 C78 1.506(18) . ? C78 C79 1.512(19) . ? N7 C33 1.326(14) . ? N7 C31 1.377(14) . ? N7 C34 1.477(14) . ? N8 C33 1.322(14) . ? N8 C32 1.362(14) . ? N8 C36 1.461(14) . ? C31 C32 1.347(15) . ? C33 C35 1.474(14) . ? C36 C37 1.545(17) . ? C37 C38 1.530(18) . ? C38 C39 1.520(18) . ? N9 C43 1.307(13) . ? N9 C41 1.395(14) . ? N9 C44 1.472(13) . ? N10 C43 1.325(13) . ? N10 C42 1.372(14) . ? N10 C46 1.456(13) . ? C41 C42 1.360(15) . ? C43 C45 1.484(14) . ? C46 C47 1.580(17) . ? C47 C48 1.533(17) . ? C48 C49 1.551(18) . ? N11 C51 1.358(14) . ? N11 C53 1.368(13) . ? N11 C54 1.442(13) . ? N12 C53 1.293(13) . ? N12 C52 1.406(14) . ? N12 C56 1.445(13) . ? C51 C52 1.352(15) . ? C53 C55 1.452(13) . ? C56 C57 1.459(16) . ? C57 C58 1.550(17) . ? C58 C59 1.564(18) . ? 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 S1 In1 S3 116.81(9) . . ? S1 In1 S2 113.91(9) . . ? S3 In1 S2 115.95(9) . . ? S1 In1 Cl1 102.83(11) . . ? S3 In1 Cl1 101.14(11) . . ? S2 In1 Cl1 103.09(9) . . ? S4 In2 S1 107.74(8) . . ? S4 In2 S6 111.03(7) . . ? S1 In2 S6 110.42(9) . . ? S4 In2 S5 108.25(8) . . ? S1 In2 S5 108.18(7) . . ? S6 In2 S5 111.10(7) . . ? S7 In3 S2 107.10(7) . . ? S7 In3 S8 109.72(8) . . ? S2 In3 S8 109.81(8) . . ? S7 In3 S5 110.45(8) . . ? S2 In3 S5 109.13(8) . . ? S8 In3 S5 110.57(7) . . ? S9 In4 S3 107.93(8) . . ? S9 In4 S8 108.41(8) . . ? S3 In4 S8 109.43(8) . . ? S9 In4 S6 110.89(7) . . ? S3 In4 S6 109.43(9) . . ? S8 In4 S6 110.68(7) . . ? S4 In5 S10 107.21(7) . . ? S4 In5 S12 110.86(7) . . ? S10 In5 S12 108.99(7) . . ? S4 In5 S11 108.16(7) . . ? S10 In5 S11 109.80(7) . . ? S12 In5 S11 111.71(6) . . ? S14 In6 S13 112.71(7) . . ? S14 In6 S11 112.28(7) . . ? S13 In6 S11 106.28(7) . . ? S14 In6 S5 113.23(7) . . ? S13 In6 S5 105.44(7) . . ? S11 In6 S5 106.32(7) . . ? S14 In7 S12 112.29(7) . . ? S14 In7 S15 111.49(7) . . ? S12 In7 S15 106.58(7) . . ? S14 In7 S6 113.50(7) . . ? S12 In7 S6 106.13(7) . . ? S15 In7 S6 106.37(7) . . ? S16 In8 S7 105.75(7) . . ? S16 In8 S17 109.94(8) . . ? S7 In8 S17 109.09(8) . . ? S16 In8 S13 109.50(7) . . ? S7 In8 S13 110.90(8) . . ? S17 In8 S13 111.51(6) . . ? S14 In9 S17 112.87(7) . . ? S14 In9 S18 111.76(7) . . ? S17 In9 S18 105.96(7) . . ? S14 In9 S8 113.26(7) . . ? S17 In9 S8 106.05(7) . . ? S18 In9 S8 106.40(7) . . ? S9 In10 S19 105.91(7) . . ? S9 In10 S18 108.77(7) . . ? S19 In10 S18 110.76(8) . . ? S9 In10 S15 110.44(7) . . ? S19 In10 S15 108.91(7) . . ? S18 In10 S15 111.88(6) . . ? S20 In11 S10 107.78(8) . . ? S20 In11 S22 110.52(8) . . ? S10 In11 S22 108.06(8) . . ? S20 In11 S21 109.23(8) . . ? S10 In11 S21 110.68(7) . . ? S22 In11 S21 110.53(6) . . ? S24 In12 S23 113.16(7) . . ? S24 In12 S11 110.99(7) . . ? S23 In12 S11 105.94(7) . . ? S24 In12 S21 114.20(7) . . ? S23 In12 S21 105.97(7) . . ? S11 In12 S21 105.97(7) . . ? S24 In13 S12 113.14(7) . . ? S24 In13 S22 112.32(7) . . ? S12 In13 S22 106.85(7) . . ? S24 In13 S25 112.73(7) . . ? S12 In13 S25 105.74(7) . . ? S22 In13 S25 105.48(7) . . ? S27 In14 S23 113.35(7) . . ? S27 In14 S13 111.00(7) . . ? S23 In14 S13 105.54(7) . . ? S27 In14 S26 114.09(7) . . ? S23 In14 S26 106.05(7) . . ? S13 In14 S26 106.18(7) . . ? S28 In15 S15 113.24(7) . . ? S28 In15 S25 112.33(7) . . ? S15 In15 S25 106.30(7) . . ? S28 In15 S29 112.16(7) . . ? S15 In15 S29 106.55(7) . . ? S25 In15 S29 105.73(7) . . ? S16 In16 S30 107.59(8) . . ? S16 In16 S26 109.34(7) . . ? S30 In16 S26 108.76(7) . . ? S16 In16 S31 109.25(8) . . ? S30 In16 S31 110.57(8) . . ? S26 In16 S31 111.25(7) . . ? S27 In17 S17 111.94(7) . . ? S27 In17 S32 112.21(7) . . ? S17 In17 S32 106.05(7) . . ? S27 In17 S31 113.60(7) . . ? S17 In17 S31 107.21(7) . . ? S32 In17 S31 105.28(7) . . ? S28 In18 S32 112.81(7) . . ? S28 In18 S18 112.82(7) . . ? S32 In18 S18 105.83(7) . . ? S28 In18 S33 113.32(7) . . ? S32 In18 S33 106.67(7) . . ? S18 In18 S33 104.71(7) . . ? S19 In19 S34 107.91(8) . . ? S19 In19 S29 110.79(8) . . ? S34 In19 S29 108.47(8) . . ? S19 In19 S33 109.97(8) . . ? S34 In19 S33 110.93(8) . . ? S29 In19 S33 108.76(7) . . ? S36 In20 S35 115.27(8) . . ? S36 In20 S20 115.56(9) . . ? S35 In20 S20 114.83(9) . . ? S36 In20 Cl2 101.91(10) . . ? S35 In20 Cl2 102.36(11) . . ? S20 In20 Cl2 104.20(11) . . ? S37 In21 S35 107.23(8) . . ? S37 In21 S21 108.94(7) . . ? S35 In21 S21 110.11(8) . . ? S37 In21 S38 109.70(7) . . ? S35 In21 S38 109.34(7) . . ? S21 In21 S38 111.43(7) . . ? S36 In22 S39 107.61(7) . . ? S36 In22 S22 110.09(7) . . ? S39 In22 S22 110.57(7) . . ? S36 In22 S38 109.30(7) . . ? S39 In22 S38 109.63(7) . . ? S22 In22 S38 109.61(6) . . ? S40 In23 S37 105.52(7) . . ? S40 In23 S23 110.83(7) . . ? S37 In23 S23 110.78(7) . . ? S40 In23 S41 109.26(7) . . ? S37 In23 S41 108.73(7) . . ? S23 In23 S41 111.52(6) . . ? S24 In24 S41 110.32(7) . . ? S24 In24 S42 113.51(7) . . ? S41 In24 S42 106.85(7) . . ? S24 In24 S38 114.52(7) . . ? S41 In24 S38 104.99(7) . . ? S42 In24 S38 106.03(7) . . ? S39 In25 S43 106.54(7) . . ? S39 In25 S42 109.24(7) . . ? S43 In25 S42 109.79(7) . . ? S39 In25 S25 110.32(7) . . ? S43 In25 S25 109.40(7) . . ? S42 In25 S25 111.42(6) . . ? S40 In26 S44 107.88(7) . . ? S40 In26 S26 110.34(8) . . ? S44 In26 S26 110.97(8) . . ? S40 In26 S45 108.35(8) . . ? S44 In26 S45 108.47(8) . . ? S26 In26 S45 110.74(7) . . ? S27 In27 S46 112.69(7) . . ? S27 In27 S41 111.01(7) . . ? S46 In27 S41 106.56(7) . . ? S27 In27 S45 113.03(7) . . ? S46 In27 S45 106.63(7) . . ? S41 In27 S45 106.49(7) . . ? S28 In28 S42 112.06(7) . . ? S28 In28 S46 111.55(7) . . ? S42 In28 S46 107.07(7) . . ? S28 In28 S47 114.95(7) . . ? S42 In28 S47 106.39(7) . . ? S46 In28 S47 104.21(7) . . ? S43 In29 S48 107.14(8) . . ? S43 In29 S47 112.40(7) . . ? S48 In29 S47 108.11(8) . . ? S43 In29 S29 107.46(7) . . ? S48 In29 S29 111.38(8) . . ? S47 In29 S29 110.33(7) . . ? S30 In30 S50 117.44(9) . . ? S30 In30 S44 115.38(9) . . ? S50 In30 S44 113.19(9) . . ? S30 In30 Cl3 101.33(9) . . ? S50 In30 Cl3 102.58(9) . . ? S44 In30 Cl3 104.13(8) . . ? S50 In31 S51 107.18(8) . . ? S50 In31 S31 110.42(8) . . ? S51 In31 S31 111.68(8) . . ? S50 In31 S45 109.07(8) . . ? S51 In31 S45 107.57(8) . . ? S31 In31 S45 110.79(7) . . ? S51 In32 S52 105.97(8) . . ? S51 In32 S46 108.09(7) . . ? S52 In32 S46 111.65(8) . . ? S51 In32 S32 111.92(8) . . ? S52 In32 S32 107.23(8) . . ? S46 In32 S32 111.86(6) . . ? S52 In33 S53 106.85(8) . . ? S52 In33 S47 111.11(8) . . ? S53 In33 S47 110.56(8) . . ? S52 In33 S33 108.30(8) . . ? S53 In33 S33 108.82(8) . . ? S47 In33 S33 111.06(7) . . ? S48 In34 S53 115.05(10) . . ? S48 In34 S34 115.76(10) . . ? S53 In34 S34 116.92(10) . . ? S48 In34 Cl4 103.60(14) . . ? S53 In34 Cl4 100.08(14) . . ? S34 In34 Cl4 101.82(12) . . ? S27 Cu1 S24 110.06(8) . . ? S27 Cu1 S28 109.40(8) . . ? S24 Cu1 S28 108.65(8) . . ? S27 Cu1 S14 110.21(8) . . ? S24 Cu1 S14 109.37(8) . . ? S28 Cu1 S14 109.11(8) . . ? In2 S1 In1 101.81(9) . . ? In3 S2 In1 101.56(8) . . ? In4 S3 In1 101.63(9) . . ? In2 S4 In5 106.99(8) . . ? In6 S5 In3 107.79(8) . . ? In6 S5 In2 107.07(7) . . ? In3 S5 In2 108.77(8) . . ? In7 S6 In2 107.54(8) . . ? In7 S6 In4 107.53(8) . . ? In2 S6 In4 108.67(7) . . ? In3 S7 In8 105.72(7) . . ? In9 S8 In3 107.63(8) . . ? In9 S8 In4 107.72(7) . . ? In3 S8 In4 109.38(8) . . ? In4 S9 In10 106.88(8) . . ? In11 S10 In5 107.25(8) . . ? In12 S11 In6 105.74(7) . . ? In12 S11 In5 108.34(7) . . ? In6 S11 In5 107.12(8) . . ? In7 S12 In13 105.52(7) . . ? In7 S12 In5 107.51(7) . . ? In13 S12 In5 106.44(7) . . ? In14 S13 In6 106.15(7) . . ? In14 S13 In8 107.61(7) . . ? In6 S13 In8 107.32(7) . . ? Cu1 S14 In7 111.82(8) . . ? Cu1 S14 In9 110.34(8) . . ? In7 S14 In9 109.13(8) . . ? Cu1 S14 In6 108.91(8) . . ? In7 S14 In6 108.57(8) . . ? In9 S14 In6 107.98(8) . . ? In7 S15 In15 105.16(7) . . ? In7 S15 In10 107.58(7) . . ? In15 S15 In10 107.29(7) . . ? In16 S16 In8 107.19(7) . . ? In17 S17 In9 106.39(7) . . ? In17 S17 In8 106.74(7) . . ? In9 S17 In8 107.54(8) . . ? In9 S18 In18 105.30(7) . . ? In9 S18 In10 107.06(8) . . ? In18 S18 In10 107.65(7) . . ? In19 S19 In10 106.09(8) . . ? In11 S20 In20 102.04(8) . . ? In12 S21 In11 107.40(8) . . ? In12 S21 In21 107.42(7) . . ? In11 S21 In21 107.75(7) . . ? In13 S22 In22 109.20(7) . . ? In13 S22 In11 108.41(7) . . ? In22 S22 In11 109.17(8) . . ? In12 S23 In14 106.11(7) . . ? In12 S23 In23 106.09(7) . . ? In14 S23 In23 106.43(7) . . ? Cu1 S24 In24 110.57(8) . . ? Cu1 S24 In12 110.71(8) . . ? In24 S24 In12 108.63(8) . . ? Cu1 S24 In13 110.55(8) . . ? In24 S24 In13 107.58(8) . . ? In12 S24 In13 108.72(8) . . ? In15 S25 In13 104.65(7) . . ? In15 S25 In25 107.02(7) . . ? In13 S25 In25 107.86(7) . . ? In14 S26 In26 107.53(7) . . ? In14 S26 In16 107.54(7) . . ? In26 S26 In16 108.30(8) . . ? Cu1 S27 In14 110.72(8) . . ? Cu1 S27 In17 110.99(8) . . ? In14 S27 In17 108.86(8) . . ? Cu1 S27 In27 109.76(8) . . ? In14 S27 In27 108.13(8) . . ? In17 S27 In27 108.31(8) . . ? Cu1 S28 In28 111.93(9) . . ? Cu1 S28 In15 110.42(8) . . ? In28 S28 In15 108.46(8) . . ? Cu1 S28 In18 109.77(8) . . ? In28 S28 In18 108.29(8) . . ? In15 S28 In18 107.85(8) . . ? In15 S29 In19 108.32(8) . . ? In15 S29 In29 109.26(8) . . ? In19 S29 In29 109.68(8) . . ? In16 S30 In30 101.70(8) . . ? In17 S31 In31 108.28(8) . . ? In17 S31 In16 106.99(8) . . ? In31 S31 In16 108.37(8) . . ? In17 S32 In18 105.42(7) . . ? In17 S32 In32 107.61(8) . . ? In18 S32 In32 106.61(8) . . ? In18 S33 In33 106.91(8) . . ? In18 S33 In19 108.79(8) . . ? In33 S33 In19 109.47(8) . . ? In19 S34 In34 101.52(9) . . ? In21 S35 In20 101.68(8) . . ? In22 S36 In20 102.61(8) . . ? In21 S37 In23 106.30(7) . . ? In24 S38 In22 106.65(7) . . ? In24 S38 In21 107.88(7) . . ? In22 S38 In21 108.61(7) . . ? In22 S39 In25 106.26(7) . . ? In26 S40 In23 106.77(8) . . ? In24 S41 In27 106.59(7) . . ? In24 S41 In23 109.01(7) . . ? In27 S41 In23 107.55(7) . . ? In28 S42 In24 105.23(7) . . ? In28 S42 In25 107.89(7) . . ? In24 S42 In25 106.82(7) . . ? In29 S43 In25 106.42(7) . . ? In26 S44 In30 101.71(8) . . ? In27 S45 In31 107.37(7) . . ? In27 S45 In26 108.24(8) . . ? In31 S45 In26 108.62(8) . . ? In28 S46 In27 105.72(7) . . ? In28 S46 In32 108.29(7) . . ? In27 S46 In32 106.49(7) . . ? In28 S47 In33 108.24(8) . . ? In28 S47 In29 106.25(8) . . ? In33 S47 In29 107.98(8) . . ? In34 S48 In29 101.14(9) . . ? In31 S50 In30 101.71(9) . . ? In31 S51 In32 106.17(8) . . ? In33 S52 In32 106.30(8) . . ? In34 S53 In33 100.72(9) . . ? C3 N1 C1 106.9(8) . . ? C3 N1 C4 127.8(10) . . ? C1 N1 C4 125.2(10) . . ? C3 N2 C2 106.9(8) . . ? C3 N2 C6 126.7(10) . . ? C2 N2 C6 126.4(9) . . ? C2 C1 N1 107.4(9) . . ? C1 C2 N2 107.5(9) . . ? N2 C3 N1 111.3(9) . . ? N2 C3 C5 123.4(10) . . ? N1 C3 C5 125.1(10) . . ? N2 C6 C7 113.2(10) . . ? C8 C7 C6 110.5(12) . . ? C7 C8 C9 110.9(13) . . ? C3A N1A C1A 107.8(10) . . ? C3A N1A C4A 126.8(16) . . ? C1A N1A C4A 125.4(16) . . ? C3A N2A C2A 107.9(10) . . ? C3A N2A C6A 127.3(15) . . ? C2A N2A C6A 124.6(14) . . ? C2A C1A N1A 107.9(11) . . ? C1A C2A N2A 107.9(11) . . ? N1A C3A N2A 108.5(10) . . ? N1A C3A C5A 124.5(15) . . ? N2A C3A C5A 126.8(15) . . ? N1A C4A N1A 144(3) 2_655 . ? C3A C5A C5A 126.7(14) . 2_655 ? N2A C6A C7A 117.7(18) . . ? C6A C7A C8A 105.2(15) . . ? C9A C8A C7A 105.9(15) . . ? C3B N1B C1B 107.3(10) . . ? C3B N1B C4B 125.7(15) . . ? C1B N1B C4B 127.0(15) . . ? C3B N2B C2B 108.9(10) . . ? C3B N2B C6B 126.5(15) . . ? C2B N2B C6B 124.5(14) . . ? C2B C1B N1B 107.9(11) . . ? C1B C2B N2B 106.3(11) . . ? N2B C3B N1B 109.7(10) . . ? N2B C3B C5B 126.9(14) . . ? N1B C3B C5B 123.3(14) . . ? N2B C6B C7B 117.0(17) . . ? C6B C7B C8B 112.4(19) . . ? C7B C8B C9B 112.1(19) . . ? C3C N1C C1C 108.7(10) . . ? C3C N1C C4C 126.1(15) . . ? C1C N1C C4C 125.2(15) . . ? C3C N2C C2C 105.9(10) . . ? C3C N2C C6C 122.3(15) . . ? C2C N2C C6C 131.7(15) . . ? C2C C1C N1C 106.5(11) . . ? C1C C2C N2C 109.7(11) . . ? N1C C3C N2C 108.9(10) . . ? N1C C3C C5C 129.0(15) . . ? N2C C3C C5C 122.1(14) . . ? N2C C6C C7C 126(2) . . ? C6C C7C C8C 110.1(18) . . ? C9C C8C C7C 117(2) . . ? C13 N3 C11 107.7(10) . . ? C13 N3 C14 125.4(13) . . ? C11 N3 C14 126.9(13) . . ? C13 N4 C12 107.0(9) . . ? C13 N4 C16 123.8(13) . . ? C12 N4 C16 129.2(13) . . ? C12 C11 N3 108.0(11) . . ? C11 C12 N4 108.2(11) . . ? N3 C13 N4 109.1(10) . . ? N3 C13 C15 127.3(13) . . ? N4 C13 C15 123.6(13) . . ? N4 C16 C17 119.9(15) . . ? C16 C17 C18 118.4(17) . . ? C17 C18 C19 111.7(18) . . ? C23 N5 C21 109.1(10) . . ? C23 N5 C24 128.2(17) . . ? C21 N5 C24 122.7(17) . . ? C23 N6 C22 108.0(10) . . ? C23 N6 C26 118.8(15) . . ? C22 N6 C26 133.2(15) . . ? C22 C21 N5 106.4(11) . . ? C21 C22 N6 108.4(11) . . ? N5 C23 N6 108.1(10) . . ? N5 C23 C25 133.9(16) . . ? N6 C23 C25 117.8(15) . . ? N6 C26 C27 114.3(16) . . ? C26 C27 C28 114.9(19) . . ? C27 C28 C29 110.0(19) . . ? C3D N1D C1D 107.4(10) . . ? C3D N1D C4D 128.9(16) . . ? C1D N1D C4D 123.7(16) . . ? C3D N2D C2D 107.8(10) . . ? C3D N2D C6D 126.7(16) . . ? C2D N2D C6D 125.4(16) . . ? C2D C1D N1D 107.5(11) . . ? C1D C2D N2D 108.4(11) . . ? N1D C3D N2D 108.8(10) . . ? N1D C3D C5D 126.8(16) . . ? N2D C3D C5D 124.1(15) . . ? N2D C6D C7D 111.4(16) . . ? C8D C7D C8D 57(5) 2_655 . ? C8D C7D C6D 122(4) 2_655 . ? C8D C7D C6D 112(2) . . ? C8D C7D C9D 50(2) 2_655 2_655 ? C8D C7D C9D 93(3) . 2_655 ? C6D C7D C9D 143(4) . 2_655 ? C7D C8D C8D 71(4) 2_655 2_655 ? C7D C8D C7D 122(5) 2_655 . ? C8D C8D C7D 52(3) 2_655 . ? C7D C8D C9D 91(3) 2_655 . ? C8D C8D C9D 126(3) 2_655 . ? C7D C8D C9D 114(2) . . ? C8D C9D C7D 39(2) . 2_655 ? C3E N1E C1E 110.3(11) . . ? C3E N1E C4E 127.2(15) . . ? C1E N1E C4E 122.5(15) . . ? C2E N2E C3E 104.7(8) . 2_655 ? C2E N2E C3E 104.7(8) . . ? C3E N2E C3E 150.7(16) 2_655 . ? C2E N2E C6E 139.2(13) . . ? C3E N2E C6E 34.5(16) 2_655 . ? C3E N2E C6E 116.1(14) . . ? C2E N2E C6E 139.2(13) . 2_655 ? C3E N2E C6E 116.1(14) 2_655 2_655 ? C3E N2E C6E 34.5(16) . 2_655 ? C6E N2E C6E 82(3) . 2_655 ? C2E C1E N1E 105.3(11) . . ? C1E C2E C1E 136.4(19) 2_655 . ? C1E C2E N2E 111.8(10) 2_655 . ? C1E C2E N2E 111.8(10) . . ? C6E C3E N1E 174(4) 2_655 . ? C6E C3E N2E 74.3(18) 2_655 . ? N1E C3E N2E 107.6(10) . . ? C6E C3E C7E 72(2) 2_655 2_655 ? N1E C3E C7E 110(2) . 2_655 ? N2E C3E C7E 127(3) . 2_655 ? C6E C3E C5E 43.7(18) 2_655 . ? N1E C3E C5E 133.7(16) . . ? N2E C3E C5E 118.0(15) . . ? C7E C3E C5E 47(2) 2_655 . ? C6E C5E C7E 82(3) 2_655 2_655 ? C6E C5E C3E 34(2) 2_655 . ? C7E C5E C3E 67(2) 2_655 . ? C6E C5E C8E 135(4) 2_655 2_655 ? C7E C5E C8E 63(2) 2_655 2_655 ? C3E C5E C8E 129(3) . 2_655 ? C6E C5E C9E 161(4) 2_655 2_655 ? C7E C5E C9E 113(3) 2_655 2_655 ? C3E C5E C9E 162(3) . 2_655 ? C8E C5E C9E 52.8(12) 2_655 2_655 ? C3E C6E C5E 102(4) 2_655 2_655 ? C3E C6E N2E 71.1(13) 2_655 . ? C5E C6E N2E 173(4) 2_655 . ? C3E C6E C7E 75(3) 2_655 . ? C5E C6E C7E 53(3) 2_655 . ? N2E C6E C7E 126(2) . . ? C3E C6E C6E 120.2(17) 2_655 2_655 ? C5E C6E C6E 137(3) 2_655 2_655 ? N2E C6E C6E 49.2(13) . 2_655 ? C7E C6E C6E 136(3) . 2_655 ? C5E C7E C6E 45.4(13) 2_655 . ? C5E C7E C3E 66.7(19) 2_655 2_655 ? C6E C7E C3E 33.4(16) . 2_655 ? C5E C7E C8E 74.9(18) 2_655 . ? C6E C7E C8E 115.1(19) . . ? C3E C7E C8E 141(2) 2_655 . ? C7E C8E C9E 108.8(17) . . ? C7E C8E C5E 42.5(16) . 2_655 ? C9E C8E C5E 68(2) . 2_655 ? C8E C9E C5E 59.0(18) . 2_655 ? C3F N1F C1F 107.9(10) . . ? C3F N1F C4F 125.0(16) . . ? C1F N1F C4F 127.1(16) . . ? C3F N2F C2F 107.6(10) . . ? C3F N2F C6F 125.9(15) . . ? C2F N2F C6F 126.4(16) . . ? C2F C1F N1F 108.1(11) . . ? C1F C2F N2F 108.0(11) . . ? N1F C3F N2F 108.3(10) . . ? N1F C3F C5F 125.9(15) . . ? N2F C3F C5F 125.7(15) . . ? N2F C6F C7F 113.2(17) . . ? C8F C7F C6F 111.8(19) . . ? C7F C8F C9F 110.5(19) . . ? C63 N13 C61 107.0(10) . . ? C63 N13 C64 125.3(15) . . ? C61 N13 C64 127.7(16) . . ? C63 N14 C62 107.8(10) . . ? C63 N14 C66 128.7(14) . . ? C62 N14 C66 123.5(14) . . ? C62 C61 N13 108.6(11) . . ? C61 C62 N14 107.1(11) . . ? N14 C63 N13 109.4(10) . . ? N14 C63 C65 127.8(15) . . ? N13 C63 C65 122.9(14) . . ? N14 C66 C67 119.7(18) . . ? C66 C67 C68 113.3(19) . . ? C69 C68 C67 110.3(19) . . ? C73 N15 C71 107.4(10) . . ? C73 N15 C74 129.2(15) . . ? C71 N15 C74 123.4(14) . . ? C73 N16 C72 106.9(10) . . ? C73 N16 C76 127.7(14) . . ? C72 N16 C76 125.4(14) . . ? C72 C71 N15 107.6(11) . . ? C71 C72 N16 108.9(11) . . ? N15 C73 N16 109.2(10) . . ? N15 C73 C75 125.1(14) . . ? N16 C73 C75 125.7(14) . . ? N16 C76 C77 118.8(17) . . ? C76 C77 C78 111.4(18) . . ? C77 C78 C79 113.0(19) . . ? C33 N7 C31 108.4(10) . . ? C33 N7 C34 126.6(14) . . ? C31 N7 C34 125.0(14) . . ? C33 N8 C32 109.2(10) . . ? C33 N8 C36 121.1(13) . . ? C32 N8 C36 129.6(14) . . ? C32 C31 N7 107.0(11) . . ? C31 C32 N8 107.0(11) . . ? N8 C33 N7 108.4(10) . . ? N8 C33 C35 123.8(13) . . ? N7 C33 C35 127.8(13) . . ? N8 C36 C37 112.5(14) . . ? C38 C37 C36 104.4(15) . . ? C39 C38 C37 109.7(17) . . ? C43 N9 C41 108.7(10) . . ? C43 N9 C44 128.5(13) . . ? C41 N9 C44 122.8(13) . . ? C43 N10 C42 108.2(10) . . ? C43 N10 C46 126.0(13) . . ? C42 N10 C46 125.7(13) . . ? C42 C41 N9 105.8(10) . . ? C41 C42 N10 107.5(10) . . ? N9 C43 N10 109.8(10) . . ? N9 C43 C45 127.3(13) . . ? N10 C43 C45 122.9(13) . . ? N10 C46 C47 107.3(13) . . ? C48 C47 C46 106.6(14) . . ? C47 C48 C49 108.9(16) . . ? C51 N11 C53 106.8(10) . . ? C51 N11 C54 130.0(13) . . ? C53 N11 C54 123.1(12) . . ? C53 N12 C52 107.6(10) . . ? C53 N12 C56 131.2(13) . . ? C52 N12 C56 121.1(13) . . ? C52 C51 N11 108.3(10) . . ? C51 C52 N12 106.8(10) . . ? N12 C53 N11 110.4(10) . . ? N12 C53 C55 130.6(13) . . ? N11 C53 C55 118.9(12) . . ? N12 C56 C57 116.7(14) . . ? C56 C57 C58 111.4(16) . . ? C57 C58 C59 102.2(15) . . ? _diffrn_measured_fraction_theta_max 0.973 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.973 _refine_diff_density_max 1.465 _refine_diff_density_min -0.983 _refine_diff_density_rms 0.186 # Attachment 'CCDC834756-compound-2-WX7-48B.cif' # Electronic Supplementary Material (ESI) for Chemical Science # This journal is ?The Royal Society of Chemistry 2011 data_compound-2-WX7-48B _database_code_depnum_ccdc_archive 'CCDC 857212' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Cu5 Ga30 S56, C90 H186 N23' _chemical_formula_sum 'C90 H186 Cu5 Ga30 N23 S56' _chemical_formula_weight 5795.28 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' Cu Cu 0.3201 1.2651 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 63/m' _symmetry_space_group_name_Hall '-P 6c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x-y, x, z+1/2' '-y, x-y, z' '-x, -y, z+1/2' '-x+y, -x, z' 'y, -x+y, z+1/2' '-x, -y, -z' '-x+y, -x, -z-1/2' 'y, -x+y, -z' 'x, y, -z-1/2' 'x-y, x, -z' '-y, x-y, -z-1/2' _cell_length_a 23.018(3) _cell_length_b 23.018(3) _cell_length_c 42.321(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 19418(5) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 48648 _cell_measurement_theta_min 2.8699 _cell_measurement_theta_max 27.4160 _exptl_crystal_description Prism _exptl_crystal_colour 'Light green' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.982 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 11432 _exptl_absorpt_coefficient_mu 5.259 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.7268 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(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 'Saturn724+ (2x2 bin mode)' _diffrn_measurement_method CCD_Profile_fitting _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 150629 _diffrn_reflns_av_R_equivalents 0.0487 _diffrn_reflns_av_sigmaI/netI 0.0409 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_limit_l_max 54 _diffrn_reflns_theta_min 2.87 _diffrn_reflns_theta_max 27.40 _reflns_number_total 14865 _reflns_number_gt 12988 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'DIAMOND. Version 3.0. Crystal Impact' _computing_publication_material 'Windows Word 2003' _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^)+(0.0280P)^2^+170.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens none _refine_ls_hydrogen_treatment none _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 14865 _refine_ls_number_parameters 503 _refine_ls_number_restraints 554 _refine_ls_R_factor_all 0.0891 _refine_ls_R_factor_gt 0.0797 _refine_ls_wR_factor_ref 0.1568 _refine_ls_wR_factor_gt 0.1516 _refine_ls_goodness_of_fit_ref 1.000 _refine_ls_restrained_S_all 0.997 _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 Ga1 Ga 0.3333 0.6667 0.62837(3) 0.0654(4) Uani 1 3 d S . . Ga2 Ga 0.30653(4) 0.56099(4) 0.561759(18) 0.05208(19) Uani 1 1 d . . . Ga3 Ga 0.28249(4) 0.46016(4) 0.490703(17) 0.04646(17) Uani 1 1 d . A . Ga4 Ga 0.41092(4) 0.64016(4) 0.490545(17) 0.04411(17) Uani 0.67 1 d P A 1 Cu4 Cu 0.41092(4) 0.64016(4) 0.490545(17) 0.04411(17) Uani 0.33 1 d P A 2 Ga5 Ga 0.20445(4) 0.48562(4) 0.418988(18) 0.04375(17) Uani 0.67 1 d P . 1 Cu5 Cu 0.20445(4) 0.48562(4) 0.418988(18) 0.04375(17) Uani 0.33 1 d P . 2 Ga6 Ga 0.25766(4) 0.35720(4) 0.419954(19) 0.05226(19) Uani 1 1 d . A . Ga7 Ga 0.38659(4) 0.53807(4) 0.419509(18) 0.04605(18) Uani 0.67 1 d P A 1 Cu7 Cu 0.38659(4) 0.53807(4) 0.419509(18) 0.04605(18) Uani 0.33 1 d P A 2 Ga8 Ga 0.17886(4) 0.38339(4) 0.34674(2) 0.05273(19) Uani 1 1 d . A . Ga9 Ga 0.23613(5) 0.26522(4) 0.34905(2) 0.0635(2) Uani 1 1 d . A . Ga10 Ga 0.30825(4) 0.56385(4) 0.347280(18) 0.04431(17) Uani 0.67 1 d P . 1 Cu10 Cu 0.30825(4) 0.56385(4) 0.347280(18) 0.04431(17) Uani 0.33 1 d P . 2 Ga11 Ga 0.36312(4) 0.43693(4) 0.347341(19) 0.0524(2) Uani 1 1 d . A . Ga12 Ga 0.48947(4) 0.61658(4) 0.347718(17) 0.04589(17) Uani 1 1 d . A . Cu1 Cu 0.3333 0.6667 0.41904(3) 0.0404(3) Uani 1 3 d S . . S1 S 0.3333 0.6667 0.68303(10) 0.118(2) Uani 1 3 d S . . S2 S 0.30597(12) 0.55980(11) 0.61506(5) 0.0682(5) Uani 1 1 d . . . S3 S 0.28028(10) 0.45770(9) 0.54424(4) 0.0540(4) Uani 1 1 d . . . S4 S 0.41423(9) 0.63937(9) 0.54505(4) 0.0478(4) Uani 1 1 d . . . S5 S 0.20047(8) 0.48313(8) 0.47322(4) 0.0435(3) Uani 1 1 d . . . S6 S 0.3333 0.6667 0.47297(6) 0.0398(5) Uani 1 3 d S . . S7 S 0.25549(10) 0.35648(9) 0.47335(4) 0.0538(4) Uani 1 1 d . . . S8 S 0.38953(8) 0.53663(8) 0.47371(4) 0.0449(4) Uani 1 1 d . . . S9 S 0.17545(9) 0.37964(8) 0.40178(4) 0.0502(4) Uani 1 1 d . . . S10 S 0.30819(8) 0.56294(7) 0.40115(4) 0.0400(3) Uani 1 1 d . . . S11 S 0.23253(12) 0.25486(9) 0.40268(5) 0.0672(5) Uani 1 1 d . . . S12 S 0.36451(9) 0.43416(8) 0.40212(4) 0.0494(4) Uani 1 1 d . . . S13 S 0.49276(8) 0.61504(8) 0.40244(4) 0.0453(3) Uani 1 1 d . . . S14 S 0.10066(9) 0.40782(9) 0.32928(5) 0.0564(4) Uani 1 1 d . . . S15 S 0.15358(11) 0.28165(9) 0.32849(5) 0.0639(5) Uani 1 1 d . . . S16 S 0.21297(16) 0.16153(12) 0.33025(8) 0.0990(9) Uani 1 1 d . . . S17 S 0.28368(9) 0.46120(8) 0.32698(4) 0.0499(4) Uani 1 1 d . . . S18 S 0.34038(11) 0.33583(10) 0.32899(5) 0.0632(5) Uani 1 1 d . . . S19 S 0.41106(8) 0.64163(8) 0.32735(4) 0.0451(3) Uani 1 1 d . . . S20 S 0.46594(10) 0.51439(9) 0.32948(5) 0.0551(4) Uani 1 1 d . . . N1 N 0.3762(9) 0.3371(9) 0.5152(4) 0.153(6) Uiso 0.50 1 d PDU B 1 N2 N 0.3143(8) 0.2354(8) 0.5004(4) 0.149(6) Uiso 0.50 1 d PDU B 1 C1 C 0.3371(12) 0.2991(11) 0.5417(4) 0.167(7) Uiso 0.50 1 d PDU B 1 C2 C 0.3011(11) 0.2367(10) 0.5319(5) 0.145(6) Uiso 0.50 1 d PDU B 1 C3 C 0.3604(11) 0.2978(9) 0.4916(4) 0.152(6) Uiso 0.50 1 d PDU B 1 C4 C 0.4238(13) 0.4090(10) 0.5204(6) 0.136(7) Uiso 0.50 1 d PDU B 1 C6 C 0.2796(11) 0.1764(11) 0.4809(6) 0.162(7) Uiso 0.50 1 d PDU B 1 C5 C 0.3884(14) 0.3100(13) 0.4586(5) 0.142(8) Uiso 0.50 1 d PDU B 1 C7 C 0.2051(11) 0.1538(15) 0.4771(7) 0.172(8) Uiso 0.50 1 d PDU B 1 C8 C 0.1772(15) 0.1057(18) 0.4498(8) 0.198(9) Uiso 0.50 1 d PDU B 1 C9 C 0.110(2) 0.094(3) 0.4392(13) 0.31(2) Uiso 0.50 1 d PDU B 1 N3 N 0.105(2) 0.5161(19) 0.2500 0.193(8) Uiso 0.33 2 d SPDU C 1 N4 N 0.069(2) 0.4092(18) 0.2500 0.195(7) Uiso 0.33 2 d SPDU C 1 C11 C 0.036(2) 0.484(3) 0.2500 0.198(8) Uiso 0.33 2 d SPDU C 1 C12 C 0.0133(19) 0.419(2) 0.2500 0.195(8) Uiso 0.33 2 d SPDU C 1 C13 C 0.1232(19) 0.4697(18) 0.2500 0.195(7) Uiso 0.33 2 d SPDU C 1 C14 C 0.146(3) 0.5886(19) 0.2500 0.203(11) Uiso 0.33 2 d SPDU C 1 C15 C 0.192(2) 0.482(3) 0.2500 0.185(10) Uiso 0.33 2 d SPDU C 1 C16 C 0.061(2) 0.3444(18) 0.2500 0.199(8) Uiso 0.33 2 d SPDU C 1 C17 C 0.116(2) 0.329(2) 0.2500 0.197(8) Uiso 0.33 2 d SPDU C 1 C18 C 0.083(3) 0.252(3) 0.2500 0.204(10) Uiso 0.33 2 d SPDU C 1 C19 C 0.007(3) 0.223(3) 0.2500 0.202(14) Uiso 0.33 2 d SPDU C 1 N1B N 0.4177(10) 0.3870(11) 0.4992(5) 0.188(6) Uiso 0.50 1 d PDU D 2 N2B N 0.4246(10) 0.4389(10) 0.5433(5) 0.196(7) Uiso 0.50 1 d PDU D 2 C1B C 0.4656(12) 0.4551(12) 0.4957(6) 0.205(7) Uiso 0.50 1 d PDU . 2 C2B C 0.4694(13) 0.4854(10) 0.5236(7) 0.207(8) Uiso 0.50 1 d PDU . 2 C3B C 0.3934(13) 0.3789(10) 0.5283(5) 0.173(6) Uiso 0.50 1 d PDU D 2 C4B C 0.4040(16) 0.3442(15) 0.4722(6) 0.183(9) Uiso 0.50 1 d PDU D 2 C5B C 0.3448(15) 0.3194(12) 0.5463(7) 0.157(9) Uiso 0.50 1 d PDU D 2 C6B C 0.4101(15) 0.4503(13) 0.5759(6) 0.205(7) Uiso 0.50 1 d PDU D 2 C7B C 0.4517(17) 0.5198(13) 0.5873(6) 0.178(8) Uiso 0.50 1 d PDU D 2 C8B C 0.4454(17) 0.5354(13) 0.6205(6) 0.179(10) Uiso 0.50 1 d PDU D 2 C9B C 0.4871(16) 0.6111(13) 0.6258(7) 0.151(11) Uiso 0.50 1 d PDU D 2 N3B N 0.2875(19) 0.278(2) 0.2500 0.181(10) Uiso 0.33 2 d SPDU E 2 N4B N 0.239(2) 0.3382(18) 0.2500 0.190(9) Uiso 0.33 2 d SPDU E 2 C11B C 0.3368(18) 0.345(2) 0.2500 0.189(11) Uiso 0.33 2 d SPDU E 2 C12B C 0.306(2) 0.3809(18) 0.2500 0.185(9) Uiso 0.33 2 d SPDU E 2 C13B C 0.2288(18) 0.2748(17) 0.2500 0.185(10) Uiso 0.33 2 d SPDU E 2 C14B C 0.303(3) 0.224(3) 0.2500 0.190(16) Uiso 0.33 2 d SPDU E 2 C15B C 0.164(2) 0.214(2) 0.2500 0.203(13) Uiso 0.33 2 d SPDU E 2 C16B C 0.187(2) 0.356(2) 0.2500 0.194(8) Uiso 0.33 2 d SPDU E 2 C17B C 0.205(2) 0.428(2) 0.2500 0.198(8) Uiso 0.33 2 d SPDU E 2 C18B C 0.278(2) 0.478(2) 0.2500 0.200(8) Uiso 0.33 2 d SPDU E 2 C19B C 0.292(3) 0.550(2) 0.2500 0.195(12) Uiso 0.33 2 d SPDU E 2 N5 N 0.3846(18) 0.1745(19) 0.3477(10) 0.224(13) Uiso 0.25 1 d PDU F 2 N6 N 0.3060(18) 0.086(2) 0.3715(10) 0.218(12) Uiso 0.25 1 d PDU F 2 C21 C 0.376(2) 0.194(2) 0.3775(11) 0.210(13) Uiso 0.25 1 d PDU F 2 C22 C 0.328(3) 0.139(2) 0.3919(10) 0.219(13) Uiso 0.25 1 d PDU F 2 C23 C 0.343(2) 0.1087(19) 0.3452(9) 0.222(13) Uiso 0.25 1 d PDU F 2 C24 C 0.432(3) 0.218(2) 0.3240(13) 0.205(17) Uiso 0.25 1 d PDU F 2 C25 C 0.334(3) 0.069(3) 0.3167(12) 0.244(17) Uiso 0.25 1 d PDU F 2 C26 C 0.253(2) 0.018(2) 0.3775(14) 0.211(12) Uiso 0.25 1 d PDU F 2 C27 C 0.197(2) 0.011(3) 0.3975(14) 0.216(12) Uiso 0.25 1 d PDU F 2 C28 C 0.134(2) -0.055(2) 0.3941(17) 0.194(14) Uiso 0.25 1 d PDU F 2 C29 C 0.078(3) -0.047(4) 0.379(2) 0.22(2) Uiso 0.25 1 d PDU F 2 N3C N 0.2612(7) 0.6256(13) 0.2500 0.198(8) Uiso 0.33 2 d SPDU G 3 N4C N 0.1605(10) 0.5377(15) 0.2500 0.197(8) Uiso 0.33 2 d SPDU G 3 C11C C 0.2161(10) 0.6480(16) 0.2500 0.196(9) Uiso 0.33 2 d SPDU . 3 C12C C 0.1542(10) 0.5939(19) 0.2500 0.199(8) Uiso 0.33 2 d SPDU G 3 C13C C 0.2268(10) 0.5588(12) 0.2500 0.197(8) Uiso 0.33 2 d SPDU G 3 C14C C 0.3333 0.6667 0.2500 0.201(9) Uiso 1 6 d SDU . 3 C15C C 0.254(2) 0.5140(19) 0.2500 0.196(8) Uiso 0.33 2 d SPDU G 3 C16C C 0.1087(13) 0.4689(16) 0.2500 0.194(7) Uiso 0.33 2 d SPDU G 3 C17C C 0.0375(13) 0.452(2) 0.2500 0.196(8) Uiso 0.33 2 d SPDU G 3 C18C C -0.0079(18) 0.376(2) 0.2500 0.196(9) Uiso 0.33 2 d SPDU G 3 C19C C 0.036(4) 0.344(3) 0.2500 0.210(11) Uiso 0.33 2 d SPDU G 3 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 Ga1 0.0786(6) 0.0786(6) 0.0390(7) 0.000 0.000 0.0393(3) Ga2 0.0593(5) 0.0549(4) 0.0406(4) 0.0060(3) -0.0003(3) 0.0275(4) Ga3 0.0516(4) 0.0432(4) 0.0452(4) 0.0051(3) -0.0011(3) 0.0241(3) Ga4 0.0458(4) 0.0445(4) 0.0413(4) -0.0008(3) -0.0012(3) 0.0221(3) Cu4 0.0458(4) 0.0445(4) 0.0413(4) -0.0008(3) -0.0012(3) 0.0221(3) Ga5 0.0450(4) 0.0409(4) 0.0455(4) -0.0004(3) -0.0010(3) 0.0216(3) Cu5 0.0450(4) 0.0409(4) 0.0455(4) -0.0004(3) -0.0010(3) 0.0216(3) Ga6 0.0639(5) 0.0405(4) 0.0544(4) -0.0001(3) -0.0029(4) 0.0275(4) Ga7 0.0504(4) 0.0425(4) 0.0464(4) -0.0021(3) -0.0011(3) 0.0241(3) Cu7 0.0504(4) 0.0425(4) 0.0464(4) -0.0021(3) -0.0011(3) 0.0241(3) Ga8 0.0553(4) 0.0437(4) 0.0583(5) -0.0113(3) -0.0125(4) 0.0240(3) Ga9 0.0765(6) 0.0446(4) 0.0708(6) -0.0123(4) -0.0100(5) 0.0314(4) Ga10 0.0455(4) 0.0419(4) 0.0463(4) -0.0035(3) -0.0023(3) 0.0224(3) Cu10 0.0455(4) 0.0419(4) 0.0463(4) -0.0035(3) -0.0023(3) 0.0224(3) Ga11 0.0570(4) 0.0464(4) 0.0579(5) -0.0098(3) -0.0004(4) 0.0289(4) Ga12 0.0461(4) 0.0471(4) 0.0471(4) -0.0041(3) 0.0036(3) 0.0252(3) Cu1 0.0404(4) 0.0404(4) 0.0403(7) 0.000 0.000 0.0202(2) S1 0.156(3) 0.156(3) 0.044(2) 0.000 0.000 0.0779(16) S2 0.0879(15) 0.0773(13) 0.0413(9) 0.0098(9) 0.0024(9) 0.0428(12) S3 0.0639(11) 0.0510(9) 0.0470(9) 0.0098(7) 0.0005(8) 0.0286(9) S4 0.0520(9) 0.0527(9) 0.0399(8) 0.0000(7) -0.0030(7) 0.0271(8) S5 0.0455(8) 0.0416(8) 0.0438(8) 0.0033(6) 0.0003(6) 0.0220(7) S6 0.0403(8) 0.0403(8) 0.0386(13) 0.000 0.000 0.0202(4) S7 0.0668(11) 0.0420(9) 0.0552(10) 0.0055(7) -0.0007(8) 0.0291(8) S8 0.0472(9) 0.0445(8) 0.0450(9) 0.0022(7) -0.0017(7) 0.0245(7) S9 0.0517(9) 0.0399(8) 0.0571(10) -0.0028(7) -0.0048(8) 0.0216(7) S10 0.0409(8) 0.0386(7) 0.0411(8) -0.0019(6) -0.0011(6) 0.0203(6) S11 0.0862(14) 0.0418(9) 0.0757(13) -0.0043(9) -0.0076(11) 0.0336(10) S12 0.0561(10) 0.0436(8) 0.0521(10) -0.0039(7) -0.0027(8) 0.0276(8) S13 0.0475(9) 0.0460(8) 0.0457(8) -0.0028(7) -0.0012(7) 0.0258(7) S14 0.0526(10) 0.0494(9) 0.0641(11) -0.0138(8) -0.0190(8) 0.0232(8) S15 0.0710(12) 0.0451(9) 0.0721(13) -0.0170(9) -0.0175(10) 0.0264(9) S16 0.125(2) 0.0597(13) 0.118(2) -0.0290(14) -0.0218(18) 0.0504(15) S17 0.0558(10) 0.0449(9) 0.0510(9) -0.0088(7) -0.0063(8) 0.0267(8) S18 0.0780(13) 0.0519(10) 0.0676(12) -0.0146(9) -0.0053(10) 0.0384(10) S19 0.0468(8) 0.0461(8) 0.0433(8) -0.0029(7) 0.0015(7) 0.0238(7) S20 0.0599(10) 0.0518(10) 0.0585(10) -0.0088(8) 0.0049(8) 0.0316(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 Ga1 S2 2.284(2) 5_565 ? Ga1 S2 2.284(2) 3_665 ? Ga1 S2 2.284(2) . ? Ga1 S1 2.313(5) . ? Ga2 S2 2.256(2) . ? Ga2 S3 2.265(2) . ? Ga2 S4 2.3245(19) 5_565 ? Ga2 S4 2.3298(19) . ? Ga3 S3 2.2663(19) . ? Ga3 S7 2.2665(19) . ? Ga3 S8 2.3128(18) . ? Ga3 S5 2.3215(18) . ? Ga4 S6 2.2814(11) . ? Ga4 S8 2.2925(18) . ? Ga4 S5 2.3040(18) 3_665 ? Ga4 S4 2.3083(18) . ? Ga5 S10 2.2779(17) . ? Ga5 S13 2.2927(18) 5_565 ? Ga5 S5 2.2966(18) . ? Ga5 S9 2.3017(18) . ? Ga6 S11 2.248(2) . ? Ga6 S7 2.260(2) . ? Ga6 S12 2.324(2) . ? Ga6 S9 2.3276(19) . ? Ga7 S10 2.2852(17) . ? Ga7 S8 2.2956(19) . ? Ga7 S13 2.3029(19) . ? Ga7 S12 2.3033(18) . ? Ga8 S15 2.2485(19) . ? Ga8 S14 2.261(2) . ? Ga8 S17 2.325(2) . ? Ga8 S9 2.331(2) . ? Ga9 S11 2.279(2) . ? Ga9 S18 2.285(2) . ? Ga9 S15 2.287(2) . ? Ga9 S16 2.311(2) . ? Ga10 S10 2.2799(18) . ? Ga10 S19 2.2968(18) 5_565 ? Ga10 S19 2.2978(18) . ? Ga10 S17 2.3030(18) . ? Ga11 S18 2.2526(19) . ? Ga11 S20 2.265(2) . ? Ga11 S12 2.320(2) . ? Ga11 S17 2.3279(19) . ? Ga12 S14 2.2649(19) 3_665 ? Ga12 S20 2.2689(19) . ? Ga12 S13 2.3180(18) . ? Ga12 S19 2.3182(18) . ? Cu1 S6 2.283(3) . ? Cu1 S10 2.2861(16) 5_565 ? Cu1 S10 2.2861(16) 3_665 ? Cu1 S10 2.2861(16) . ? S4 Ga2 2.3245(19) 3_665 ? S5 Cu4 2.3040(18) 5_565 ? S5 Ga4 2.3040(18) 5_565 ? S6 Cu4 2.2814(12) 3_665 ? S6 Ga4 2.2814(12) 3_665 ? S6 Cu4 2.2814(12) 5_565 ? S6 Ga4 2.2814(12) 5_565 ? S13 Cu5 2.2927(18) 3_665 ? S13 Ga5 2.2927(18) 3_665 ? S14 Ga12 2.2649(19) 5_565 ? S19 Cu10 2.2968(18) 3_665 ? S19 Ga10 2.2968(18) 3_665 ? N1 C3 1.274(14) . ? N1 C1 1.430(15) . ? N1 C4 1.475(14) . ? N2 C3 1.344(14) . ? N2 C2 1.370(15) . ? N2 C6 1.441(13) . ? C1 C2 1.315(16) . ? C3 C5 1.507(14) . ? C6 C7 1.531(17) . ? C7 C8 1.503(18) . ? C8 C9 1.507(19) . ? N3 C13 1.331(15) . ? N3 C11 1.377(16) . ? N3 C14 1.451(15) . ? N4 C13 1.328(15) . ? N4 C12 1.405(16) . ? N4 C16 1.410(14) . ? C11 C12 1.310(17) . ? C13 C15 1.464(15) . ? C16 C17 1.468(19) . ? C17 C18 1.558(19) . ? C18 C19 1.54(2) . ? N1B C3B 1.329(14) . ? N1B C1B 1.402(15) . ? N1B C4B 1.437(14) . ? N2B C2B 1.342(15) . ? N2B C3B 1.354(14) . ? N2B C6B 1.473(14) . ? C1B C2B 1.354(16) . ? C1B C2B 1.65(4) 7_666 ? C1B C1B 1.91(5) 7_666 ? C2B C1B 1.65(4) 7_666 ? C3B C5B 1.474(14) . ? C6B C7B 1.475(18) . ? C7B C8B 1.474(18) . ? C8B C9B 1.527(18) . ? N3B C13B 1.318(15) . ? N3B C11B 1.389(16) . ? N3B C14B 1.449(15) . ? N4B C13B 1.361(15) . ? N4B C12B 1.363(16) . ? N4B C16B 1.436(14) . ? C11B C12B 1.327(17) . ? C13B C15B 1.456(15) . ? C16B C17B 1.484(17) . ? C17B C18B 1.50(2) . ? C18B C19B 1.51(2) . ? N5 C23 1.331(15) . ? N5 C21 1.385(16) . ? N5 C24 1.446(15) . ? N6 C23 1.336(15) . ? N6 C22 1.373(16) . ? N6 C26 1.445(15) . ? C21 C22 1.332(17) . ? C23 C25 1.465(15) . ? C26 C27 1.490(19) . ? C27 C28 1.49(2) . ? C28 C29 1.52(2) . ? N3C C13C 1.332(15) . ? N3C C11C 1.372(16) . ? N3C C14C 1.443(14) . ? N4C C13C 1.351(15) . ? N4C C12C 1.371(16) . ? N4C C16C 1.429(14) . ? C11C C12C 1.343(17) . ? C11C C15C 1.95(5) 8_566 ? C13C C15C 1.455(15) . ? C14C N3C 1.443(14) 8_566 ? C14C N3C 1.443(14) 3_665 ? C15C C11C 1.95(5) 3_665 ? C16C C17C 1.483(19) . ? C17C C18C 1.530(19) . ? C18C C19C 1.53(2) . ? 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 S2 Ga1 S2 114.13(5) 5_565 3_665 ? S2 Ga1 S2 114.13(5) 5_565 . ? S2 Ga1 S2 114.13(5) 3_665 . ? S2 Ga1 S1 104.28(6) 5_565 . ? S2 Ga1 S1 104.28(6) 3_665 . ? S2 Ga1 S1 104.28(6) . . ? S2 Ga2 S3 108.52(8) . . ? S2 Ga2 S4 107.87(8) . 5_565 ? S3 Ga2 S4 109.46(7) . 5_565 ? S2 Ga2 S4 108.08(8) . . ? S3 Ga2 S4 109.60(7) . . ? S4 Ga2 S4 113.19(8) 5_565 . ? S3 Ga3 S7 107.86(7) . . ? S3 Ga3 S8 109.39(7) . . ? S7 Ga3 S8 109.12(7) . . ? S3 Ga3 S5 108.28(7) . . ? S7 Ga3 S5 108.09(7) . . ? S8 Ga3 S5 113.94(6) . . ? S6 Ga4 S8 112.75(6) . . ? S6 Ga4 S5 111.00(6) . 3_665 ? S8 Ga4 S5 107.28(6) . 3_665 ? S6 Ga4 S4 111.17(8) . . ? S8 Ga4 S4 107.05(7) . . ? S5 Ga4 S4 107.32(7) 3_665 . ? S10 Ga5 S13 112.67(6) . 5_565 ? S10 Ga5 S5 111.34(6) . . ? S13 Ga5 S5 106.48(7) 5_565 . ? S10 Ga5 S9 111.01(7) . . ? S13 Ga5 S9 107.44(7) 5_565 . ? S5 Ga5 S9 107.63(7) . . ? S11 Ga6 S7 108.92(8) . . ? S11 Ga6 S12 108.23(8) . . ? S7 Ga6 S12 109.97(7) . . ? S11 Ga6 S9 108.26(8) . . ? S7 Ga6 S9 108.32(7) . . ? S12 Ga6 S9 113.05(7) . . ? S10 Ga7 S8 112.09(6) . . ? S10 Ga7 S13 111.58(6) . . ? S8 Ga7 S13 107.27(7) . . ? S10 Ga7 S12 111.08(7) . . ? S8 Ga7 S12 107.28(7) . . ? S13 Ga7 S12 107.28(7) . . ? S15 Ga8 S14 108.85(8) . . ? S15 Ga8 S17 107.90(8) . . ? S14 Ga8 S17 109.84(8) . . ? S15 Ga8 S9 108.56(8) . . ? S14 Ga8 S9 108.63(8) . . ? S17 Ga8 S9 112.99(7) . . ? S11 Ga9 S18 114.50(9) . . ? S11 Ga9 S15 113.99(9) . . ? S18 Ga9 S15 113.88(9) . . ? S11 Ga9 S16 104.91(10) . . ? S18 Ga9 S16 102.98(10) . . ? S15 Ga9 S16 104.96(10) . . ? S10 Ga10 S19 111.87(6) . 5_565 ? S10 Ga10 S19 111.71(6) . . ? S19 Ga10 S19 107.29(9) 5_565 . ? S10 Ga10 S17 111.40(7) . . ? S19 Ga10 S17 107.35(7) 5_565 . ? S19 Ga10 S17 106.94(7) . . ? S18 Ga11 S20 108.04(8) . . ? S18 Ga11 S12 108.39(8) . . ? S20 Ga11 S12 109.37(7) . . ? S18 Ga11 S17 108.40(8) . . ? S20 Ga11 S17 108.93(7) . . ? S12 Ga11 S17 113.57(7) . . ? S14 Ga12 S20 107.57(7) 3_665 . ? S14 Ga12 S13 109.07(7) 3_665 . ? S20 Ga12 S13 108.46(7) . . ? S14 Ga12 S19 108.66(7) 3_665 . ? S20 Ga12 S19 108.63(7) . . ? S13 Ga12 S19 114.26(6) . . ? S6 Cu1 S10 109.34(5) . 5_565 ? S6 Cu1 S10 109.34(5) . 3_665 ? S10 Cu1 S10 109.60(5) 5_565 3_665 ? S6 Cu1 S10 109.34(5) . . ? S10 Cu1 S10 109.60(5) 5_565 . ? S10 Cu1 S10 109.60(5) 3_665 . ? Ga2 S2 Ga1 103.69(9) . . ? Ga2 S3 Ga3 108.07(7) . . ? Ga4 S4 Ga2 106.71(7) . 3_665 ? Ga4 S4 Ga2 106.43(7) . . ? Ga2 S4 Ga2 109.17(8) 3_665 . ? Ga5 S5 Cu4 107.75(7) . 5_565 ? Ga5 S5 Ga4 107.75(7) . 5_565 ? Cu4 S5 Ga4 0.00(5) 5_565 5_565 ? Ga5 S5 Ga3 107.30(7) . . ? Cu4 S5 Ga3 107.68(7) 5_565 . ? Ga4 S5 Ga3 107.68(7) 5_565 . ? Cu4 S6 Ga4 0.00(5) 3_665 3_665 ? Cu4 S6 Cu4 109.91(6) 3_665 5_565 ? Ga4 S6 Cu4 109.91(6) 3_665 5_565 ? Cu4 S6 Ga4 109.91(6) 3_665 5_565 ? Ga4 S6 Ga4 109.91(6) 3_665 5_565 ? Cu4 S6 Ga4 0.00(6) 5_565 5_565 ? Cu4 S6 Ga4 109.91(6) 3_665 . ? Ga4 S6 Ga4 109.91(6) 3_665 . ? Cu4 S6 Ga4 109.91(6) 5_565 . ? Ga4 S6 Ga4 109.91(6) 5_565 . ? Cu4 S6 Cu1 109.02(6) 3_665 . ? Ga4 S6 Cu1 109.02(6) 3_665 . ? Cu4 S6 Cu1 109.02(6) 5_565 . ? Ga4 S6 Cu1 109.02(6) 5_565 . ? Ga4 S6 Cu1 109.02(6) . . ? Ga6 S7 Ga3 108.84(7) . . ? Ga4 S8 Ga7 106.74(7) . . ? Ga4 S8 Ga3 106.73(7) . . ? Ga7 S8 Ga3 107.09(7) . . ? Ga5 S9 Ga6 107.07(7) . . ? Ga5 S9 Ga8 106.88(7) . . ? Ga6 S9 Ga8 108.80(8) . . ? Ga5 S10 Ga10 109.52(7) . . ? Ga5 S10 Ga7 110.01(7) . . ? Ga10 S10 Ga7 110.20(7) . . ? Ga5 S10 Cu1 108.99(7) . . ? Ga10 S10 Cu1 108.84(7) . . ? Ga7 S10 Cu1 109.26(7) . . ? Ga6 S11 Ga9 103.73(8) . . ? Ga7 S12 Ga11 106.84(7) . . ? Ga7 S12 Ga6 106.72(7) . . ? Ga11 S12 Ga6 108.77(8) . . ? Cu5 S13 Ga5 0.00(5) 3_665 3_665 ? Cu5 S13 Ga7 107.45(7) 3_665 . ? Ga5 S13 Ga7 107.45(7) 3_665 . ? Cu5 S13 Ga12 106.32(7) 3_665 . ? Ga5 S13 Ga12 106.32(7) 3_665 . ? Ga7 S13 Ga12 107.15(7) . . ? Ga8 S14 Ga12 108.36(7) . 5_565 ? Ga8 S15 Ga9 103.76(8) . . ? Ga10 S17 Ga8 106.50(7) . . ? Ga10 S17 Ga11 106.78(7) . . ? Ga8 S17 Ga11 108.60(8) . . ? Ga11 S18 Ga9 103.04(8) . . ? Cu10 S19 Ga10 0.00(5) 3_665 3_665 ? Cu10 S19 Ga10 107.36(7) 3_665 . ? Ga10 S19 Ga10 107.36(7) 3_665 . ? Cu10 S19 Ga12 107.07(7) 3_665 . ? Ga10 S19 Ga12 107.07(7) 3_665 . ? Ga10 S19 Ga12 107.23(7) . . ? Ga11 S20 Ga12 108.44(8) . . ? C3 N1 C1 108.2(10) . . ? C3 N1 C4 134.6(14) . . ? C1 N1 C4 117.2(13) . . ? C3 N2 C2 108.1(10) . . ? C3 N2 C6 128.2(14) . . ? C2 N2 C6 123.6(14) . . ? C2 C1 N1 106.3(11) . . ? C1 C2 N2 107.8(11) . . ? N1 C3 N2 109.5(10) . . ? N1 C3 C5 130.8(14) . . ? N2 C3 C5 119.5(13) . . ? N2 C6 C7 112.2(14) . . ? C8 C7 C6 108.9(17) . . ? C7 C8 C9 112.5(19) . . ? C13 N3 C11 108.1(10) . . ? C13 N3 C14 129.1(17) . . ? C11 N3 C14 122.7(17) . . ? C13 N4 C12 106.8(10) . . ? C13 N4 C16 131.7(16) . . ? C12 N4 C16 121.5(16) . . ? C12 C11 N3 107.9(11) . . ? C11 C12 N4 108.0(11) . . ? N4 C13 N3 109.2(11) . . ? N4 C13 C15 124.7(16) . . ? N3 C13 C15 126.1(16) . . ? N4 C16 C17 125(2) . . ? C16 C17 C18 107.2(17) . . ? C19 C18 C17 106.2(17) . . ? C3B N1B C1B 107.2(10) . . ? C3B N1B C4B 135.1(15) . . ? C1B N1B C4B 117.6(15) . . ? C2B N2B C3B 109.1(10) . . ? C2B N2B C6B 126.3(13) . . ? C3B N2B C6B 124.7(13) . . ? C2B C1B N1B 107.2(11) . . ? C2B C1B C2B 102(2) . 7_666 ? N1B C1B C2B 149(2) . 7_666 ? C2B C1B C1B 57.9(18) . 7_666 ? N1B C1B C1B 162(2) . 7_666 ? C2B C1B C1B 44.0(11) 7_666 7_666 ? N2B C2B C1B 107.8(11) . . ? N2B C2B C1B 170(3) . 7_666 ? C1B C2B C1B 78(2) . 7_666 ? N1B C3B N2B 108.7(10) . . ? N1B C3B C5B 132.8(14) . . ? N2B C3B C5B 118.4(13) . . ? N2B C6B C7B 114.8(16) . . ? C8B C7B C6B 119.2(19) . . ? C7B C8B C9B 109.7(17) . . ? C13B N3B C11B 107.5(10) . . ? C13B N3B C14B 129.6(17) . . ? C11B N3B C14B 122.9(17) . . ? C13B N4B C12B 106.9(10) . . ? C13B N4B C16B 126.3(16) . . ? C12B N4B C16B 126.8(16) . . ? C12B C11B N3B 107.7(11) . . ? C11B C12B N4B 108.6(11) . . ? N3B C13B N4B 109.3(10) . . ? N3B C13B C15B 125.8(16) . . ? N4B C13B C15B 125.0(16) . . ? N4B C16B C17B 121.1(17) . . ? C16B C17B C18B 115.7(18) . . ? C17B C18B C19B 113(2) . . ? C23 N5 C21 107.6(10) . . ? C23 N5 C24 126.3(17) . . ? C21 N5 C24 126.1(17) . . ? C23 N6 C22 107.3(10) . . ? C23 N6 C26 126.5(16) . . ? C22 N6 C26 126.2(16) . . ? C22 C21 N5 107.2(11) . . ? C21 C22 N6 108.4(11) . . ? N5 C23 N6 109.4(11) . . ? N5 C23 C25 124.9(16) . . ? N6 C23 C25 125.4(16) . . ? N6 C26 C27 116(2) . . ? C28 C27 C26 114(2) . . ? C27 C28 C29 112(2) . . ? C13C N3C C11C 108.0(10) . . ? C13C N3C C14C 125.6(16) . . ? C11C N3C C14C 126.4(16) . . ? C13C N4C C12C 107.1(10) . . ? C13C N4C C16C 124.4(16) . . ? C12C N4C C16C 128.5(16) . . ? C12C C11C N3C 107.5(11) . . ? C12C C11C C15C 139.9(16) . 8_566 ? N3C C11C C15C 112.6(17) . 8_566 ? C11C C12C N4C 108.3(11) . . ? N3C C13C N4C 109.1(10) . . ? N3C C13C C15C 126.9(16) . . ? N4C C13C C15C 124.0(16) . . ? N3C C14C N3C 120.000(5) 8_566 . ? N3C C14C N3C 120.000(18) 8_566 3_665 ? N3C C14C N3C 120.000(14) . 3_665 ? C13C C15C C11C 109(2) . 3_665 ? N4C C16C C17C 119(2) . . ? C16C C17C C18C 109.2(18) . . ? C19C C18C C17C 108.3(17) . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.40 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.350 _refine_diff_density_min -0.886 _refine_diff_density_rms 0.138