Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Myoung Soo Lah' _publ_contact_author_address ; Chemistry and Applied Chemistry Hanyang University 1271 Sa-1-dong Ansan Kyunggi-do 426-791 SOUTH KOREA ; _publ_contact_author_email MSLAH@HANYANG.AC.KR _publ_section_title ; Pseudo-linkage isomerism in metallamacrocycles: two octanuclear gallium metalladiazamacrocycles of topologically different connectivities ; loop_ _publ_author_name Myoung Soo Lah Rohith P John Ghyung Hwa Kim Kyungjin Lee ; Dohyun ; Moon Mira Park data_p6_29mo_complex1 _database_code_depnum_ccdc_archive 'CCDC 648051' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C252 H363 Ga16 N32 O81.50' _chemical_formula_weight 6260.26 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Cc 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' _cell_length_a 49.314(10) _cell_length_b 19.934(4) _cell_length_c 36.554(7) _cell_angle_alpha 90.00 _cell_angle_beta 127.10(3) _cell_angle_gamma 90.00 _cell_volume 28660(10) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 74658 _cell_measurement_theta_min 1.65 _cell_measurement_theta_max 30.29 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.25 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 12988 _exptl_absorpt_coefficient_mu 1.563 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6513 _exptl_absorpt_correction_T_max 0.6960 _exptl_absorpt_process_details HKL2000-Scalepack _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.70000 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Fixed gap multiple wiggler beamline' _diffrn_radiation_monochromator 'Pt coated Si double crystal' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 74658 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0450 _diffrn_reflns_limit_h_min -70 _diffrn_reflns_limit_h_max 70 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 0 _diffrn_reflns_limit_l_min -52 _diffrn_reflns_limit_l_max 52 _diffrn_reflns_theta_min 1.65 _diffrn_reflns_theta_max 30.29 _reflns_number_total 74658 _reflns_number_gt 57095 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'PAL ADSC Quantum-210 ADX Program' _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics ORTEP3 _computing_publication_material WinGX _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^)+(0.1148P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00113(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 74658 _refine_ls_number_parameters 3511 _refine_ls_number_restraints 272 _refine_ls_R_factor_all 0.0732 _refine_ls_R_factor_gt 0.0550 _refine_ls_wR_factor_ref 0.1607 _refine_ls_wR_factor_gt 0.1484 _refine_ls_goodness_of_fit_ref 0.986 _refine_ls_restrained_S_all 0.993 _refine_ls_shift/su_max 0.035 _refine_ls_shift/su_mean 0.001 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 0.876453(10) 0.06840(2) 1.009032(13) 0.03624(8) Uani 1 1 d . B . O1A O 0.84138(8) 0.02280(16) 1.00731(11) 0.0472(7) Uani 1 1 d . . . O2A O 0.83405(8) -0.04588(17) 0.89039(10) 0.0481(7) Uani 1 1 d . B . O3A O 0.90921(7) 0.10572(16) 1.00045(10) 0.0426(6) Uani 1 1 d . B . O4A O 0.90660(9) -0.01717(18) 1.03742(12) 0.0545(8) Uani 1 1 d . . . N1A N 0.85827(7) 0.03199(17) 0.94762(11) 0.0361(6) Uani 1 1 d . . . N2A N 0.87818(8) 0.04748(18) 0.93332(11) 0.0384(6) Uani 1 1 d . B . C1A C 0.82159(10) -0.0274(2) 0.97968(16) 0.0439(8) Uani 1 1 d . B . C2A C 0.81750(10) -0.0470(2) 0.93909(15) 0.0419(8) Uani 1 1 d . . . C3A C 0.79517(12) -0.1000(3) 0.91319(19) 0.0539(10) Uani 1 1 d . B . H3A H 0.7925 -0.1139 0.8864 0.065 Uiso 1 1 calc R . . C4A C 0.77703(17) -0.1324(3) 0.9251(2) 0.0742(18) Uani 1 1 d . . . H4A H 0.7618 -0.1675 0.9064 0.089 Uiso 1 1 calc R B . C5A C 0.78122(17) -0.1133(3) 0.9648(3) 0.0754(18) Uani 1 1 d . B . H5A H 0.7688 -0.1358 0.9733 0.091 Uiso 1 1 calc R . . C6A C 0.80321(14) -0.0621(3) 0.9918(2) 0.0580(12) Uani 1 1 d . . . H6A H 0.8060 -0.0501 1.0191 0.070 Uiso 1 1 calc R B . C7A C 0.83720(9) -0.01915(19) 0.92481(13) 0.0373(7) Uani 1 1 d . B . C8A C 0.90449(9) 0.0839(2) 0.96375(14) 0.0415(8) Uani 1 1 d D . . C9A C 0.93066(12) 0.0998(3) 0.95674(18) 0.0626(14) Uani 1 1 d D A . C10A C 0.9345(2) 0.1768(5) 0.9534(4) 0.120(4) Uani 0.50 1 d PD A 1 C11A C 0.9724(3) 0.1965(8) 0.9870(6) 0.103(6) Uani 0.50 1 d PD A 1 C12A C 0.9902(2) 0.1278(8) 1.0014(7) 0.215(10) Uani 0.50 1 d PD A 1 C13A C 0.96622(17) 0.0743(6) 0.9968(3) 0.114(3) Uani 1 1 d D . . C20A C 0.9345(2) 0.1768(5) 0.9534(4) 0.120(4) Uani 0.50 1 d PD A 2 C21A C 0.9698(4) 0.1703(10) 0.9586(8) 0.125(9) Uani 0.50 1 d PD A 2 C22A C 0.9902(2) 0.1278(8) 1.0014(7) 0.215(10) Uani 0.50 1 d PD A 2 C14A C 0.9302(5) -0.0323(9) 1.0844(4) 0.090(5) Uani 0.50 1 d P B 1 C15A C 0.9547(9) -0.0803(19) 1.1012(13) 0.167(11) Uiso 0.50 1 d P B 1 C16A C 0.9444(5) -0.0155(10) 1.0763(7) 0.093(5) Uani 0.50 1 d P B 2 Ga2 Ga 0.863097(11) -0.00688(2) 0.876242(15) 0.04257(10) Uani 1 1 d . . . O1B O 0.90004(9) -0.06828(16) 0.91203(12) 0.0517(7) Uani 1 1 d . B . O2B O 0.91574(8) 0.02954(17) 0.82235(11) 0.0473(7) Uani 1 1 d . B . O3B O 0.82834(7) 0.05894(18) 0.83294(10) 0.0469(7) Uani 1 1 d . B . O4B O 0.83891(12) -0.0757(2) 0.82229(14) 0.0732(12) Uani 1 1 d . B . N1B N 0.88487(8) 0.03240(18) 0.84987(12) 0.0404(7) Uani 1 1 d . B . N2B N 0.86378(8) 0.07641(17) 0.81313(11) 0.0387(6) Uani 1 1 d . . . C1B C 0.92945(13) -0.0693(2) 0.91770(18) 0.0508(10) Uani 1 1 d . . . C2B C 0.93547(12) -0.0349(3) 0.88940(16) 0.0514(10) Uani 1 1 d . B . C3B C 0.96752(15) -0.0412(4) 0.8984(2) 0.0738(17) Uani 1 1 d . . . H3B H 0.9714 -0.0194 0.8788 0.089 Uiso 1 1 calc R B . C4B C 0.9930(2) -0.0778(5) 0.9346(3) 0.101(3) Uani 1 1 d . B . H4B H 1.0148 -0.0793 0.9412 0.121 Uiso 1 1 calc R . . C5B C 0.9867(2) -0.1134(4) 0.9619(3) 0.088(2) Uani 1 1 d . . . H5B H 1.0039 -0.1413 0.9860 0.106 Uiso 1 1 calc R B . C6B C 0.95585(17) -0.1081(3) 0.9538(2) 0.0668(14) Uani 1 1 d . B . H6B H 0.9522 -0.1313 0.9732 0.080 Uiso 1 1 calc R . . C7B C 0.91057(10) 0.0102(2) 0.85167(15) 0.0424(8) Uani 1 1 d . . . C8B C 0.83498(10) 0.0871(3) 0.80746(14) 0.0469(9) Uani 1 1 d D B . C9B C 0.8092(2) 0.1268(8) 0.7684(4) 0.054(3) Uani 0.641(14) 1 d PD B 1 C10B C 0.7870(2) 0.1703(5) 0.7760(3) 0.066(3) Uani 0.641(14) 1 d PD B 1 C11B C 0.75408(19) 0.1852(5) 0.7264(4) 0.124(4) Uani 0.641(14) 1 d PD B 1 C12B C 0.7535(2) 0.1363(7) 0.6951(3) 0.092(4) Uani 0.641(14) 1 d PD B 1 C13B C 0.78100(17) 0.0826(6) 0.7276(2) 0.074(3) Uani 0.641(14) 1 d PD B 1 C19B C 0.8094(5) 0.1379(13) 0.7706(11) 0.081(11) Uani 0.359(14) 1 d PD B 2 C20B C 0.7718(5) 0.1102(8) 0.7435(8) 0.091(7) Uiso 0.359(14) 1 d PD B 2 C21B C 0.75408(19) 0.1852(5) 0.7264(4) 0.124(4) Uani 0.359(14) 1 d PD B 2 C22B C 0.7701(5) 0.2209(12) 0.7692(7) 0.110(8) Uiso 0.359(14) 1 d PD B 2 C23B C 0.8080(4) 0.2035(9) 0.7926(7) 0.083(6) Uiso 0.359(14) 1 d PD B 2 C14B C 0.8334(3) -0.1416(5) 0.8274(4) 0.056(2) Uani 0.50 1 d P B 1 C24B C 0.8104(3) -0.1108(8) 0.8020(4) 0.074(4) Uani 0.50 1 d P B 2 Ga3 Ga 0.885071(11) 0.09882(2) 0.780709(15) 0.04220(10) Uani 1 1 d . B . O1C O 0.85238(9) 0.04371(18) 0.72948(11) 0.0532(7) Uani 1 1 d . . . O2C O 0.83204(9) 0.24445(19) 0.67831(11) 0.0547(8) Uani 1 1 d . B . O3C O 0.91510(7) 0.16957(17) 0.82422(10) 0.0494(7) Uani 1 1 d . . . O4C O 0.91509(10) 0.0968(2) 0.75823(14) 0.0639(10) Uani 1 1 d . . . N1C N 0.86227(8) 0.18034(19) 0.74279(11) 0.0419(7) Uani 1 1 d . . . N2C N 0.88026(9) 0.2399(2) 0.76455(12) 0.0460(8) Uani 1 1 d . B . C1C C 0.82871(11) 0.0616(3) 0.68565(16) 0.0509(10) Uani 1 1 d . B . C2C C 0.82079(12) 0.1279(3) 0.66952(15) 0.0503(9) Uani 1 1 d . . . C3C C 0.79476(16) 0.1392(4) 0.62341(18) 0.0738(16) Uani 1 1 d . B . H3C H 0.7890 0.1841 0.6124 0.089 Uiso 1 1 calc R . . C4C C 0.77683(18) 0.0862(4) 0.5927(2) 0.0817(19) Uani 1 1 d . . . H4C H 0.7591 0.0948 0.5613 0.098 Uiso 1 1 calc R B . C5C C 0.78519(18) 0.0220(4) 0.6086(2) 0.0781(17) Uani 1 1 d . B . H5C H 0.7735 -0.0145 0.5881 0.094 Uiso 1 1 calc R . . C6C C 0.81052(15) 0.0101(3) 0.65416(18) 0.0601(12) Uani 1 1 d . . . H6C H 0.8158 -0.0351 0.6646 0.072 Uiso 1 1 calc R B . C7C C 0.83869(11) 0.1864(2) 0.69781(14) 0.0456(9) Uani 1 1 d . B . C8C C 0.90813(11) 0.2276(3) 0.80570(16) 0.0530(11) Uani 1 1 d D B . C9C C 0.93361(15) 0.2829(3) 0.8309(2) 0.0756(18) Uani 0.73(3) 1 d PD B 1 C10C C 0.9422(3) 0.3003(8) 0.8786(4) 0.124(7) Uani 0.73(3) 1 d PD B 1 C11C C 0.9786(3) 0.3293(8) 0.9031(5) 0.178(7) Uani 0.73(3) 1 d PD B 1 C12C C 0.9913(3) 0.3114(14) 0.8752(6) 0.34(2) Uani 1 1 d D . . C13C C 0.96642(16) 0.2668(4) 0.8351(3) 0.106(3) Uani 1 1 d D B . C19C C 0.93361(15) 0.2829(3) 0.8309(2) 0.0756(18) Uani 0.27(3) 1 d PD B 2 C20C C 0.9567(5) 0.2644(11) 0.8833(5) 0.067(8) Uiso 0.27(3) 1 d PD B 2 C21C C 0.9786(3) 0.3293(8) 0.9031(5) 0.178(7) Uani 0.27(3) 1 d PD B 2 C14C C 0.9271(5) 0.0336(10) 0.7525(7) 0.094(6) Uani 0.50 1 d P B 1 C24C C 0.9442(5) 0.0601(19) 0.7708(10) 0.151(15) Uani 0.50 1 d P B 2 Ga4 Ga 0.859733(13) 0.31831(3) 0.718507(17) 0.05006(11) Uani 1 1 d . . . O1D O 0.89390(10) 0.3109(2) 0.70989(14) 0.0612(9) Uani 1 1 d . B . O2D O 0.91484(9) 0.49457(18) 0.78225(13) 0.0576(8) Uani 1 1 d . B . O3D O 0.82820(8) 0.34439(19) 0.73279(12) 0.0547(7) Uani 1 1 d . B . O4D O 0.82881(13) 0.3725(2) 0.65891(13) 0.0774(12) Uani 1 1 d . B . N1D N 0.88159(11) 0.4025(2) 0.75465(15) 0.0503(8) Uani 1 1 d . B . N2D N 0.86424(10) 0.4321(2) 0.77008(13) 0.0501(8) Uani 1 1 d . . . C1D C 0.92010(14) 0.3513(3) 0.72334(18) 0.0575(11) Uani 1 1 d . . . C2D C 0.92675(13) 0.4122(3) 0.74703(19) 0.0576(12) Uani 1 1 d . B . C3D C 0.95502(15) 0.4509(3) 0.7599(2) 0.0685(14) Uani 1 1 d . . . H3D H 0.9594 0.4922 0.7755 0.082 Uiso 1 1 calc R B . C4D C 0.97680(16) 0.4293(4) 0.7499(3) 0.0782(18) Uani 1 1 d . B . H4D H 0.9960 0.4557 0.7591 0.094 Uiso 1 1 calc R . . C5D C 0.97061(17) 0.3696(4) 0.7267(2) 0.0728(15) Uani 1 1 d . . . H5D H 0.9855 0.3546 0.7200 0.087 Uiso 1 1 calc R B . C6D C 0.94213(16) 0.3318(3) 0.7133(2) 0.0670(14) Uani 1 1 d . B . H6D H 0.9376 0.2914 0.6967 0.080 Uiso 1 1 calc R . . C7D C 0.90650(13) 0.4383(3) 0.76175(17) 0.0543(11) Uani 1 1 d . . . C8D C 0.83701(12) 0.3985(3) 0.75668(17) 0.0544(11) Uani 1 1 d D B . C9D C 0.81557(15) 0.4224(3) 0.7703(2) 0.0668(14) Uani 1 1 d D . . H9D H 0.8299 0.4500 0.7988 0.080 Uiso 1 1 calc R B . C10D C 0.7986(2) 0.3650(4) 0.7787(4) 0.105(3) Uani 1 1 d D B . H10A H 0.8001 0.3221 0.7663 0.125 Uiso 1 1 calc R . . H10B H 0.8099 0.3595 0.8119 0.125 Uiso 1 1 calc R . . C11D C 0.7614(3) 0.3863(7) 0.7533(6) 0.156(6) Uani 1 1 d D . . H11A H 0.7464 0.3592 0.7252 0.187 Uiso 1 1 calc R B . H11B H 0.7542 0.3797 0.7732 0.187 Uiso 1 1 calc R . . C12D C 0.7591(2) 0.4599(6) 0.7412(5) 0.128(4) Uani 1 1 d D B . H12A H 0.7651 0.4891 0.7671 0.153 Uiso 1 1 calc R . . H12B H 0.7361 0.4717 0.7137 0.153 Uiso 1 1 calc R . . C13D C 0.78541(17) 0.4658(4) 0.7318(3) 0.089(2) Uani 1 1 d D B . H13A H 0.7924 0.5130 0.7339 0.107 Uiso 1 1 calc R . . H13B H 0.7763 0.4480 0.7011 0.107 Uiso 1 1 calc R . . C14D C 0.8254(3) 0.3593(5) 0.6178(2) 0.107(3) Uani 1 1 d . . . C15D C 0.8513(9) 0.4032(17) 0.6149(11) 0.301(17) Uani 1 1 d . B . Ga5 Ga 0.886237(14) 0.52361(3) 0.799615(18) 0.05176(11) Uani 1 1 d . B . O1E O 0.85272(11) 0.5689(2) 0.74319(13) 0.0620(9) Uani 1 1 d . . . O2E O 0.83906(10) 0.64244(19) 0.84097(12) 0.0597(8) Uani 1 1 d . B . O3E O 0.91614(9) 0.48807(19) 0.86281(12) 0.0563(8) Uani 1 1 d . . . O4E O 0.91722(13) 0.6084(2) 0.82354(17) 0.0776(12) Uani 1 1 d . . . N1E N 0.86437(11) 0.5612(2) 0.82685(13) 0.0521(9) Uani 1 1 d . . . N2E N 0.88160(11) 0.5462(2) 0.87353(13) 0.0518(9) Uani 1 1 d . B . C1E C 0.83361(15) 0.6232(3) 0.73740(18) 0.0611(12) Uani 1 1 d . B . C2E C 0.82786(14) 0.6439(2) 0.76816(17) 0.0574(11) Uani 1 1 d . . . C3E C 0.8066(2) 0.6991(3) 0.7574(2) 0.086(2) Uani 1 1 d . B . H3E H 0.8029 0.7140 0.7787 0.103 Uiso 1 1 calc R . . C4E C 0.7910(3) 0.7321(4) 0.7158(2) 0.105(3) Uani 1 1 d . . . H4E H 0.7754 0.7676 0.7077 0.126 Uiso 1 1 calc R B . C5E C 0.7984(2) 0.7127(3) 0.6857(2) 0.088(2) Uani 1 1 d . B . H5E H 0.7888 0.7368 0.6579 0.105 Uiso 1 1 calc R . . C6E C 0.81929(19) 0.6599(3) 0.6959(2) 0.0731(16) Uani 1 1 d . . . H6E H 0.8244 0.6473 0.6756 0.088 Uiso 1 1 calc R B . C7E C 0.84404(13) 0.6137(2) 0.81378(16) 0.0515(10) Uani 1 1 d . B . C8E C 0.90857(14) 0.5096(3) 0.88894(19) 0.0602(12) Uani 1 1 d D B . C9E C 0.93249(17) 0.4972(4) 0.9393(2) 0.088(2) Uani 1 1 d D . . H9E H 0.9216 0.5123 0.9537 0.105 Uiso 1 1 calc R B . C10E C 0.9435(3) 0.4224(6) 0.9526(3) 0.147(5) Uani 1 1 d D B . H10C H 0.9452 0.3993 0.9300 0.176 Uiso 1 1 calc R . . H10D H 0.9280 0.3972 0.9563 0.176 Uiso 1 1 calc R . . C11E C 0.9794(3) 0.4339(10) 0.9997(5) 0.248(13) Uani 1 1 d D . . H11C H 0.9772 0.4365 1.0248 0.297 Uiso 1 1 calc R B . H11D H 0.9947 0.3960 1.0061 0.297 Uiso 1 1 calc R . . C12E C 0.9937(3) 0.4965(11) 0.9972(8) 0.259(15) Uani 1 1 d D B . H12C H 1.0102 0.4867 0.9909 0.311 Uiso 1 1 calc R . . H12D H 1.0058 0.5206 1.0268 0.311 Uiso 1 1 calc R . . C13E C 0.96558(19) 0.5393(6) 0.9598(3) 0.116(4) Uani 1 1 d D B . H13C H 0.9689 0.5485 0.9361 0.139 Uiso 1 1 calc R . . H13D H 0.9644 0.5825 0.9722 0.139 Uiso 1 1 calc R . . C14E C 0.9305(3) 0.6419(5) 0.8029(5) 0.126(4) Uani 1 1 d . B . Ga6 Ga 0.862900(14) 0.60182(3) 0.901253(18) 0.05181(12) Uani 1 1 d . . . O1F O 0.90232(10) 0.65863(19) 0.93184(13) 0.0602(8) Uani 1 1 d . B . O2F O 0.89984(9) 0.57307(17) 1.03683(11) 0.0524(7) Uani 1 1 d . B . O3F O 0.82602(9) 0.53732(19) 0.88206(12) 0.0581(8) Uani 1 1 d . B . O4F O 0.83684(11) 0.6755(2) 0.91069(15) 0.0675(10) Uani 1 1 d . B . N1F N 0.87859(10) 0.56557(19) 0.96182(14) 0.0484(8) Uani 1 1 d . B . N2F N 0.85552(10) 0.51914(19) 0.95894(13) 0.0469(8) Uani 1 1 d . . . C1F C 0.92338(15) 0.6746(3) 0.9758(2) 0.0595(12) Uani 1 1 d . . . C2F C 0.92342(12) 0.6458(2) 1.01071(18) 0.0525(10) Uani 1 1 d . B . C3F C 0.94571(16) 0.6678(3) 1.0555(2) 0.0774(19) Uani 1 1 d . . . H3F H 0.9450 0.6485 1.0787 0.093 Uiso 1 1 calc R B . C4F C 0.96921(19) 0.7180(4) 1.0670(2) 0.091(3) Uani 1 1 d . B . H4F H 0.9846 0.7329 1.0978 0.110 Uiso 1 1 calc R . . C5F C 0.96989(18) 0.7451(3) 1.0340(2) 0.084(2) Uani 1 1 d . . . H5F H 0.9863 0.7787 1.0420 0.100 Uiso 1 1 calc R B . C6F C 0.94722(17) 0.7252(3) 0.9883(2) 0.0702(15) Uani 1 1 d . B . H6F H 0.9480 0.7462 0.9656 0.084 Uiso 1 1 calc R . . C7F C 0.89911(12) 0.5916(2) 1.00226(17) 0.0491(9) Uani 1 1 d . . . C8F C 0.82907(13) 0.5109(3) 0.91651(18) 0.0550(11) Uani 1 1 d D B . C9F C 0.79938(14) 0.4713(4) 0.90734(19) 0.0739(17) Uani 1 1 d D . . C10F C 0.76805(17) 0.5172(6) 0.8889(4) 0.121(4) Uani 1 1 d D B . C11F C 0.7397(6) 0.4844(15) 0.8443(7) 0.42(3) Uani 1 1 d D . . C12F C 0.7519(4) 0.4105(14) 0.8490(9) 0.40(3) Uani 1 1 d D B . C13F C 0.7889(3) 0.4135(6) 0.8736(4) 0.151(6) Uani 1 1 d D B . C14F C 0.8112(4) 0.7189(7) 0.8782(3) 0.140(5) Uani 1 1 d . . . C15F C 0.7841(5) 0.696(3) 0.8500(7) 0.51(5) Uani 1 1 d . B . Ga7 Ga 0.869712(12) 0.49795(2) 1.023012(16) 0.04452(10) Uani 1 1 d . B . O1G O 0.83143(9) 0.54840(18) 1.00996(14) 0.0583(8) Uani 1 1 d . . . O2G O 0.81543(7) 0.34517(15) 1.03113(11) 0.0451(6) Uani 1 1 d . B . O3G O 0.90357(8) 0.43059(17) 1.03466(12) 0.0513(7) Uani 1 1 d . . . O4G O 0.89229(11) 0.5013(2) 1.09189(12) 0.0630(9) Uani 1 1 d . . . N1G N 0.84710(9) 0.41271(19) 1.02070(13) 0.0440(7) Uani 1 1 d . . . N2G N 0.86749(8) 0.35540(17) 1.03197(12) 0.0417(7) Uani 1 1 d . B . C1G C 0.80492(12) 0.5269(2) 1.00743(16) 0.0489(9) Uani 1 1 d . B . C2G C 0.79844(10) 0.4595(2) 1.01281(15) 0.0442(8) Uani 1 1 d . . . C3G C 0.76906(13) 0.4440(3) 1.0086(2) 0.0556(11) Uani 1 1 d . B . H3G H 0.7648 0.3987 1.0117 0.067 Uiso 1 1 calc R . . C4G C 0.74630(15) 0.4928(3) 1.0001(2) 0.0662(14) Uani 1 1 d . . . H4G H 0.7266 0.4815 0.9979 0.079 Uiso 1 1 calc R B . C5G C 0.75224(14) 0.5584(3) 0.9948(2) 0.0615(12) Uani 1 1 d . B . H5G H 0.7363 0.5921 0.9884 0.074 Uiso 1 1 calc R . . C6G C 0.78071(13) 0.5757(3) 0.99867(19) 0.0568(11) Uani 1 1 d . . . H6G H 0.7843 0.6214 0.9954 0.068 Uiso 1 1 calc R B . C7G C 0.82138(10) 0.4026(2) 1.02190(14) 0.0436(8) Uani 1 1 d . B . C8G C 0.89636(11) 0.3714(2) 1.03917(17) 0.0496(10) Uani 1 1 d D B . C9G C 0.92182(13) 0.3170(3) 1.0536(3) 0.084(2) Uani 0.50 1 d PD B 1 C10G C 0.9439(3) 0.3218(7) 1.0385(6) 0.104(7) Uani 0.50 1 d PD B 1 C11G C 0.9797(2) 0.2983(11) 1.0818(5) 0.187(8) Uani 0.50 1 d PD B 1 C12G C 0.9803(4) 0.2835(10) 1.1229(7) 0.141(11) Uani 0.50 1 d PD B 1 C13G C 0.9499(3) 0.3257(9) 1.1097(5) 0.116(8) Uani 0.50 1 d PD B 1 C19G C 0.92182(13) 0.3170(3) 1.0536(3) 0.084(2) Uani 0.50 1 d PD B 2 C20G C 0.9580(3) 0.3335(11) 1.0945(5) 0.109(7) Uani 0.50 1 d PD B 2 C21G C 0.9797(2) 0.2983(11) 1.0818(5) 0.187(8) Uani 0.50 1 d PD B 2 C22G C 0.9615(4) 0.2769(16) 1.0361(8) 0.160(12) Uani 0.50 1 d PD B 2 C23G C 0.9250(3) 0.3001(12) 1.0148(5) 0.119(8) Uani 0.50 1 d PD B 2 C14G C 0.9229(4) 0.5293(9) 1.1256(3) 0.196(9) Uani 1 1 d . B . Ga8 Ga 0.846200(10) 0.27430(2) 1.040497(15) 0.04052(9) Uani 1 1 d . . . O5H O 0.87745(8) 0.28179(17) 1.10623(10) 0.0492(7) Uani 1 1 d . B . O6H O 0.90218(7) 0.09757(15) 1.07219(10) 0.0428(6) Uani 1 1 d . . . O7H O 0.81787(7) 0.24868(16) 0.97531(10) 0.0461(6) Uani 1 1 d . B . O8H O 0.81528(9) 0.21225(18) 1.04757(13) 0.0534(7) Uani 1 1 d . B . N1H N 0.87033(8) 0.19304(17) 1.04306(11) 0.0369(6) Uani 1 1 d . B . N2H N 0.85425(8) 0.16046(17) 1.00034(10) 0.0376(6) Uani 1 1 d . . . C1H C 0.90126(12) 0.2381(2) 1.13600(15) 0.0494(10) Uani 1 1 d . . . C2H C 0.91107(11) 0.1800(2) 1.12536(15) 0.0479(9) Uani 1 1 d . B . C3H C 0.93698(17) 0.1389(3) 1.15986(17) 0.0746(18) Uani 1 1 d . . . H3H H 0.9437 0.1001 1.1521 0.090 Uiso 1 1 calc R B . C4H C 0.9530(3) 0.1552(4) 1.20579(19) 0.114(4) Uani 1 1 d . B . H4H H 0.9706 0.1274 1.2294 0.137 Uiso 1 1 calc R . . C5H C 0.9431(3) 0.2123(4) 1.2168(2) 0.106(3) Uani 1 1 d . . . H5H H 0.9542 0.2237 1.2481 0.127 Uiso 1 1 calc R B . C6H C 0.91743(16) 0.2522(3) 1.18306(17) 0.0678(14) Uani 1 1 d . B . H6H H 0.9103 0.2899 1.1912 0.081 Uiso 1 1 calc R . . C7H C 0.89409(9) 0.1559(2) 1.07804(13) 0.0404(8) Uani 1 1 d . B . C8H C 0.82676(10) 0.1930(2) 0.96772(14) 0.0455(9) Uani 1 1 d D B . C9H C 0.80359(14) 0.1615(3) 0.92140(16) 0.0726(18) Uani 1 1 d D . . H9H H 0.8163 0.1255 0.9185 0.087 Uiso 1 1 calc R B . C10H C 0.77221(15) 0.1296(5) 0.9151(3) 0.126(4) Uani 1 1 d D B . H10E H 0.7782 0.0850 0.9300 0.151 Uiso 1 1 calc R . . H10F H 0.7645 0.1585 0.9293 0.151 Uiso 1 1 calc R . . C11H C 0.7444(3) 0.1228(7) 0.8642(3) 0.150(6) Uani 1 1 d D . . H11E H 0.7455 0.0791 0.8524 0.180 Uiso 1 1 calc R B . H11F H 0.7215 0.1284 0.8567 0.180 Uiso 1 1 calc R . . C12H C 0.7529(2) 0.1798(9) 0.8460(3) 0.156(6) Uani 1 1 d D B . H12E H 0.7356 0.2154 0.8351 0.187 Uiso 1 1 calc R . . H12F H 0.7513 0.1636 0.8192 0.187 Uiso 1 1 calc R . . C13H C 0.7892(3) 0.2120(5) 0.8813(2) 0.148(6) Uani 1 1 d D B . H13E H 0.8027 0.2124 0.8694 0.177 Uiso 1 1 calc R . . H13F H 0.7878 0.2581 0.8902 0.177 Uiso 1 1 calc R . . C14H C 0.8034(2) 0.2317(3) 1.0739(3) 0.084(2) Uani 1 1 d . . . Ga9 Ga 0.117288(11) 0.39901(3) 0.286878(16) 0.04771(11) Uani 1 1 d . D . O1I O 0.07770(9) 0.4114(2) 0.22436(12) 0.0636(10) Uani 1 1 d . . . O2I O 0.08136(9) 0.5793(2) 0.30025(12) 0.0588(8) Uani 1 1 d . D . O3I O 0.15357(7) 0.40031(19) 0.35367(11) 0.0527(8) Uani 1 1 d . D . O4I O 0.14458(10) 0.4657(2) 0.27790(15) 0.0667(10) Uani 1 1 d . . . N1I N 0.10328(9) 0.4771(2) 0.30612(12) 0.0468(8) Uani 1 1 d . . . N2I N 0.12635(9) 0.4927(2) 0.35271(13) 0.0482(8) Uani 1 1 d . D . C1I C 0.05615(12) 0.4640(3) 0.20580(16) 0.0607(13) Uani 1 1 d . D . C2I C 0.05716(12) 0.5195(3) 0.23153(16) 0.0605(13) Uani 1 1 d . . . C3I C 0.03319(17) 0.5716(5) 0.2082(2) 0.087(2) Uani 1 1 d . D . H3I H 0.0342 0.6086 0.2253 0.105 Uiso 1 1 calc R . . C4I C 0.00828(18) 0.5706(5) 0.16121(19) 0.093(2) Uani 1 1 d . . . H4I H -0.0077 0.6061 0.1463 0.111 Uiso 1 1 calc R D . C5I C 0.00714(19) 0.5174(5) 0.1367(2) 0.091(2) Uani 1 1 d . D . H5I H -0.0096 0.5170 0.1044 0.110 Uiso 1 1 calc R . . C6I C 0.03056(15) 0.4617(4) 0.15826(18) 0.0765(18) Uani 1 1 d . . . H6I H 0.0287 0.4244 0.1407 0.092 Uiso 1 1 calc R D . C7I C 0.08159(11) 0.5256(3) 0.28132(16) 0.0536(11) Uani 1 1 d . D . C8I C 0.15143(10) 0.4498(3) 0.37406(16) 0.0513(10) Uani 1 1 d D . . C9I C 0.17943(12) 0.4591(3) 0.42536(18) 0.0709(17) Uani 1 1 d D C . C10I C 0.18636(18) 0.3992(5) 0.45467(19) 0.111(4) Uani 0.61(2) 1 d PD C 1 C11I C 0.22724(18) 0.3934(4) 0.4906(2) 0.053(3) Uani 0.61(2) 1 d PD C 1 C12I C 0.23853(16) 0.4621(5) 0.4870(2) 0.099(3) Uani 0.61(2) 1 d PD C 1 C13I C 0.21328(16) 0.4754(5) 0.4345(2) 0.114(4) Uani 1 1 d D . . C20I C 0.18636(18) 0.3992(5) 0.45467(19) 0.111(4) Uani 0.39(2) 1 d PD C 2 C21I C 0.2180(4) 0.4281(9) 0.4979(5) 0.073(6) Uiso 0.39(2) 1 d PD C 2 C22I C 0.23853(16) 0.4621(5) 0.4870(2) 0.099(3) Uani 0.39(2) 1 d PD C 2 C14I C 0.1443(4) 0.4635(8) 0.2373(4) 0.081(5) Uani 0.50 1 d P D 1 C24I C 0.1822(5) 0.4579(12) 0.3011(10) 0.131(9) Uani 0.50 1 d P D 2 Ga10 Ga 0.113549(12) 0.58173(3) 0.366686(16) 0.04894(11) Uani 1 1 d . . . O1J O 0.14808(9) 0.6310(2) 0.36993(12) 0.0585(8) Uani 1 1 d . D . O2J O 0.17330(8) 0.64016(17) 0.50424(11) 0.0497(7) Uani 1 1 d . D . O3J O 0.08244(8) 0.5361(2) 0.37598(11) 0.0531(8) Uani 1 1 d . D . O4J O 0.08814(9) 0.6704(2) 0.35866(13) 0.0668(10) Uani 1 1 d . D . N1J N 0.13923(9) 0.59047(18) 0.43379(12) 0.0422(7) Uani 1 1 d . D . N2J N 0.12225(9) 0.5638(2) 0.45089(14) 0.0523(9) Uani 1 1 d . . . C1J C 0.17345(12) 0.6677(2) 0.40479(17) 0.0532(10) Uani 1 1 d . . . C2J C 0.18303(11) 0.6675(2) 0.45018(17) 0.0497(10) Uani 1 1 d . D . C3J C 0.21048(13) 0.7078(2) 0.4838(2) 0.0571(11) Uani 1 1 d . . . H3J H 0.2167 0.7083 0.5140 0.069 Uiso 1 1 calc R D . C4J C 0.22863(14) 0.7469(2) 0.4739(2) 0.0620(13) Uani 1 1 d . D . H4J H 0.2479 0.7718 0.4974 0.074 Uiso 1 1 calc R . . C5J C 0.21846(15) 0.7490(2) 0.4296(2) 0.0618(13) Uani 1 1 d . . . H5J H 0.2300 0.7774 0.4222 0.074 Uiso 1 1 calc R D . C6J C 0.19161(14) 0.7102(3) 0.3959(2) 0.0594(12) Uani 1 1 d . D . H6J H 0.1852 0.7122 0.3657 0.071 Uiso 1 1 calc R . . C7J C 0.16458(11) 0.6307(2) 0.46320(16) 0.0467(9) Uani 1 1 d . . . C8J C 0.09264(11) 0.5369(3) 0.41708(17) 0.0637(14) Uani 1 1 d D D . C9J C 0.0734(2) 0.4954(5) 0.4306(3) 0.065(3) Uani 0.635(14) 1 d PD D 1 C10J C 0.0419(3) 0.5360(6) 0.4151(5) 0.090(4) Uani 0.635(14) 1 d PD D 1 C11J C 0.0138(3) 0.4843(7) 0.3980(7) 0.189(9) Uani 0.635(14) 1 d PD D 1 C12J C 0.0233(3) 0.4210(9) 0.3850(8) 0.163(10) Uani 0.635(14) 1 d PD D 1 C13J C 0.0605(3) 0.4254(5) 0.4063(5) 0.085(4) Uani 0.635(14) 1 d PD D 1 C19J C 0.0660(3) 0.5331(7) 0.4254(4) 0.045(3) Uiso 0.365(14) 1 d PD D 2 C20J C 0.0435(4) 0.4708(8) 0.3955(6) 0.073(5) Uiso 0.365(14) 1 d PD D 2 C21J C 0.0138(3) 0.4843(7) 0.3980(7) 0.189(9) Uani 0.365(14) 1 d PD D 2 C22J C 0.0095(6) 0.5623(10) 0.3975(12) 0.122(10) Uiso 0.365(14) 1 d PD D 2 C23J C 0.0420(4) 0.5944(8) 0.4073(7) 0.081(5) Uiso 0.365(14) 1 d PD D 2 C14J C 0.05046(17) 0.6765(4) 0.3267(3) 0.094(3) Uani 1 1 d . . . Ga11 Ga 0.145661(11) 0.59385(3) 0.517346(16) 0.04530(10) Uani 1 1 d . D . O1K O 0.11211(9) 0.6626(2) 0.49652(14) 0.0654(9) Uani 1 1 d . . . O2K O 0.10068(8) 0.5307(2) 0.57845(13) 0.0553(8) Uani 1 1 d . D . O3K O 0.17616(7) 0.51659(18) 0.54436(12) 0.0492(7) Uani 1 1 d . . . O4K O 0.17703(9) 0.6417(2) 0.58007(12) 0.0585(8) Uani 1 1 d . . . N1K N 0.12527(8) 0.5439(2) 0.54252(13) 0.0470(8) Uani 1 1 d . . . N2K N 0.14378(9) 0.4872(2) 0.56775(13) 0.0463(8) Uani 1 1 d . D . C1K C 0.09170(14) 0.6714(3) 0.5097(2) 0.0664(14) Uani 1 1 d . D . C2K C 0.08656(12) 0.6278(3) 0.53455(18) 0.0570(12) Uani 1 1 d . . . C3K C 0.06424(13) 0.6430(4) 0.5450(2) 0.0698(15) Uani 1 1 d . D . H3K H 0.0605 0.6112 0.5609 0.084 Uiso 1 1 calc R . . C4K C 0.0476(2) 0.7039(4) 0.5323(3) 0.098(3) Uani 1 1 d . . . H4K H 0.0323 0.7143 0.5392 0.117 Uiso 1 1 calc R D . C5K C 0.0535(3) 0.7487(5) 0.5099(5) 0.152(6) Uani 1 1 d . D . H5K H 0.0426 0.7912 0.5021 0.182 Uiso 1 1 calc R . . C6K C 0.0751(2) 0.7343(5) 0.4979(4) 0.108(3) Uani 1 1 d . . . H6K H 0.0785 0.7666 0.4820 0.130 Uiso 1 1 calc R D . C7K C 0.10458(10) 0.5644(3) 0.55236(15) 0.0517(11) Uani 1 1 d . D . C8K C 0.17059(10) 0.4789(2) 0.56807(16) 0.0470(9) Uani 1 1 d D D . C9K C 0.19664(13) 0.4289(3) 0.59992(19) 0.0582(12) Uani 1 1 d D . . H9K H 0.1868 0.3958 0.6094 0.070 Uiso 1 1 calc R D . C10K C 0.21351(15) 0.3929(3) 0.5824(2) 0.0685(14) Uani 1 1 d D D . H10G H 0.2181 0.4240 0.5655 0.082 Uiso 1 1 calc R . . H10H H 0.1992 0.3554 0.5618 0.082 Uiso 1 1 calc R . . C11K C 0.24717(14) 0.3665(3) 0.6267(2) 0.0729(16) Uani 1 1 d D . . H11G H 0.2448 0.3187 0.6316 0.087 Uiso 1 1 calc R D . H11H H 0.2660 0.3707 0.6242 0.087 Uiso 1 1 calc R . . C12K C 0.25441(17) 0.4085(4) 0.6661(2) 0.0746(16) Uani 1 1 d D D . H12G H 0.2779 0.4261 0.6845 0.090 Uiso 1 1 calc R . . H12H H 0.2516 0.3815 0.6863 0.090 Uiso 1 1 calc R . . C13K C 0.22855(13) 0.4662(3) 0.64409(18) 0.0635(13) Uani 1 1 d D D . H13G H 0.2366 0.5040 0.6354 0.076 Uiso 1 1 calc R . . H13H H 0.2232 0.4828 0.6646 0.076 Uiso 1 1 calc R . . C14K C 0.1896(3) 0.7102(4) 0.5848(3) 0.066(2) Uani 0.60 1 d P D 1 C24K C 0.2153(7) 0.6489(15) 0.6047(10) 0.114(7) Uiso 0.40 1 d P D 2 Ga12 Ga 0.126681(13) 0.44880(3) 0.602387(19) 0.05318(12) Uani 1 1 d . . . O1L O 0.16535(9) 0.4843(2) 0.65971(14) 0.0663(10) Uani 1 1 d . D . O2L O 0.17489(14) 0.2701(3) 0.67117(16) 0.0828(13) Uani 1 1 d . D . O3L O 0.09073(8) 0.39583(19) 0.54903(13) 0.0566(8) Uani 1 1 d . D . O4L O 0.10240(12) 0.4349(2) 0.63224(17) 0.0743(12) Uani 1 1 d . D . N1L N 0.14501(10) 0.3570(3) 0.62311(14) 0.0563(10) Uani 1 1 d . D . N2L N 0.12377(12) 0.3062(2) 0.59242(17) 0.0612(10) Uani 1 1 d . . . C1L C 0.18947(15) 0.4521(4) 0.69753(19) 0.0730(17) Uani 1 1 d . . . C2L C 0.19271(17) 0.3814(4) 0.70075(19) 0.0767(18) Uani 1 1 d . D . C3L C 0.2208(3) 0.3543(6) 0.7437(2) 0.118(4) Uani 1 1 d . . . H3L H 0.2241 0.3071 0.7466 0.141 Uiso 1 1 calc R D . C4L C 0.2430(4) 0.3941(9) 0.7806(3) 0.162(6) Uani 1 1 d . D . H4L H 0.2607 0.3750 0.8092 0.195 Uiso 1 1 calc R . . C5L C 0.2390(3) 0.4630(8) 0.7752(3) 0.135(4) Uani 1 1 d . . . H5L H 0.2549 0.4909 0.8005 0.162 Uiso 1 1 calc R D . C6L C 0.2136(2) 0.4918(5) 0.7357(2) 0.089(2) Uani 1 1 d . D . H6L H 0.2119 0.5393 0.7334 0.107 Uiso 1 1 calc R . . C7L C 0.17019(16) 0.3351(4) 0.66425(19) 0.0714(16) Uani 1 1 d . . . C8L C 0.09592(13) 0.3316(3) 0.5548(2) 0.0589(12) Uani 1 1 d D D . C9L C 0.06964(19) 0.2858(4) 0.5188(3) 0.102(3) Uani 1 1 d D . . C10L C 0.0356(3) 0.2935(8) 0.5107(5) 0.177(7) Uani 1 1 d D D . C11L C 0.0088(3) 0.2952(12) 0.4602(5) 0.204(10) Uani 1 1 d D . . C12L C 0.0241(3) 0.2733(15) 0.4375(4) 0.238(13) Uani 1 1 d D D . C13L C 0.0617(2) 0.2982(9) 0.4720(4) 0.175(8) Uani 1 1 d D D . C14L C 0.0682(5) 0.4537(7) 0.6129(9) 0.110(7) Uani 0.50 1 d P D 1 C24L C 0.0975(8) 0.4881(18) 0.6530(10) 0.154(11) Uani 0.50 1 d PD D 2 C25L C 0.1276(14) 0.518(3) 0.6998(17) 0.30(3) Uiso 0.50 1 d PD D 2 Ga13 Ga 0.14336(2) 0.21445(4) 0.62039(3) 0.07488(19) Uani 1 1 d . D . O1M O 0.11362(19) 0.2048(3) 0.6375(2) 0.104(2) Uani 1 1 d . . . O2M O 0.08695(18) 0.0502(3) 0.5411(2) 0.0982(18) Uani 1 1 d . D . O3M O 0.16916(11) 0.2116(2) 0.59425(15) 0.0714(11) Uani 1 1 d . . . O4M O 0.1763(2) 0.1396(4) 0.6665(2) 0.117(2) Uani 1 1 d . . . N1M N 0.11731(16) 0.1444(3) 0.5725(2) 0.0743(15) Uani 1 1 d . . . N2M N 0.13187(15) 0.1276(3) 0.5507(2) 0.0679(12) Uani 1 1 d . D . C1M C 0.0885(2) 0.1606(5) 0.6221(3) 0.091(2) Uani 1 1 d . D . C2M C 0.0785(2) 0.1130(4) 0.5884(3) 0.084(2) Uani 1 1 d . . . C3M C 0.0510(3) 0.0702(6) 0.5739(4) 0.118(3) Uani 1 1 d . D . H3M H 0.0434 0.0387 0.5500 0.142 Uiso 1 1 calc R . . C4M C 0.0348(3) 0.0742(8) 0.5950(4) 0.142(5) Uani 1 1 d . . . H4M H 0.0171 0.0438 0.5870 0.170 Uiso 1 1 calc R D . C5M C 0.0456(4) 0.1247(7) 0.6287(5) 0.141(5) Uani 1 1 d . D . H5M H 0.0342 0.1292 0.6422 0.169 Uiso 1 1 calc R . . C6M C 0.0710(3) 0.1656(5) 0.6416(3) 0.100(3) Uani 1 1 d . . . H6M H 0.0776 0.1987 0.6643 0.121 Uiso 1 1 calc R D . C7M C 0.0952(2) 0.1018(4) 0.5660(3) 0.087(2) Uani 1 1 d . D . C8M C 0.15833(16) 0.1646(3) 0.5641(2) 0.0670(14) Uani 1 1 d D D . C9M C 0.17678(17) 0.1551(3) 0.5431(3) 0.0760(17) Uani 1 1 d D . . H9M H 0.1646 0.1201 0.5186 0.091 Uiso 1 1 calc R D . C10M C 0.21344(19) 0.1324(4) 0.5790(3) 0.086(2) Uani 1 1 d D D . H10I H 0.2149 0.0831 0.5830 0.104 Uiso 1 1 calc R . . H10J H 0.2234 0.1541 0.6090 0.104 Uiso 1 1 calc R . . C11M C 0.23123(17) 0.1558(3) 0.5586(2) 0.0712(15) Uani 1 1 d D . . H11I H 0.2259 0.1257 0.5335 0.085 Uiso 1 1 calc R D . H11J H 0.2562 0.1576 0.5823 0.085 Uiso 1 1 calc R . . C12M C 0.21607(17) 0.2273(3) 0.5401(2) 0.0741(16) Uani 1 1 d D D . H12I H 0.2280 0.2610 0.5650 0.089 Uiso 1 1 calc R . . H12J H 0.2178 0.2407 0.5154 0.089 Uiso 1 1 calc R . . C13M C 0.17980(17) 0.2203(4) 0.5220(2) 0.0735(15) Uani 1 1 d D D . H13I H 0.1649 0.2172 0.4881 0.088 Uiso 1 1 calc R . . H13J H 0.1727 0.2598 0.5308 0.088 Uiso 1 1 calc R . . C14M C 0.2131(3) 0.1424(9) 0.6892(4) 0.153(6) Uani 1 1 d . D . C15M C 0.2257(6) 0.1109(16) 0.7362(7) 0.255(14) Uani 1 1 d . . . Ga14 Ga 0.11079(3) 0.03967(4) 0.51390(3) 0.0822(2) Uani 1 1 d . . . O1N O 0.1498(2) -0.0097(3) 0.5638(3) 0.120(3) Uani 1 1 d . D . O2N O 0.14714(11) -0.0405(2) 0.44602(16) 0.0665(10) Uani 1 1 d . D . O3N O 0.07507(13) 0.0859(2) 0.45650(17) 0.0729(11) Uani 1 1 d . D . O4N O 0.0818(3) -0.0474(3) 0.4870(4) 0.144(3) Uani 1 1 d . D . N1N N 0.12584(15) 0.0209(2) 0.4750(2) 0.0685(12) Uani 1 1 d . D . N2N N 0.10313(14) 0.0472(2) 0.43015(19) 0.0632(11) Uani 1 1 d . . . C1N C 0.1715(3) -0.0497(3) 0.5626(3) 0.094(2) Uani 1 1 d . . . C2N C 0.17060(19) -0.0575(3) 0.5234(3) 0.0733(16) Uani 1 1 d . D . C3N C 0.19536(19) -0.1010(3) 0.5287(3) 0.0803(18) Uani 1 1 d . . . H3N H 0.1955 -0.1070 0.5030 0.096 Uiso 1 1 calc R D . C4N C 0.2194(2) -0.1353(4) 0.5683(3) 0.092(2) Uani 1 1 d . D . H4N H 0.2353 -0.1640 0.5697 0.110 Uiso 1 1 calc R . . C5N C 0.2195(3) -0.1263(5) 0.6072(4) 0.109(3) Uani 1 1 d . . . H5N H 0.2355 -0.1491 0.6352 0.131 Uiso 1 1 calc R D . C6N C 0.1961(3) -0.0841(4) 0.6032(4) 0.119(4) Uani 1 1 d . D . H6N H 0.1964 -0.0776 0.6291 0.143 Uiso 1 1 calc R . . C7N C 0.14699(17) -0.0251(3) 0.4797(3) 0.0675(14) Uani 1 1 d . . . C8N C 0.07774(18) 0.0802(3) 0.4237(3) 0.0710(16) Uani 1 1 d D D . C9N C 0.0518(2) 0.1077(4) 0.3784(3) 0.106(3) Uani 1 1 d D . . H9N H 0.0598 0.1050 0.3589 0.128 Uiso 1 1 calc R D . C10N C 0.0176(2) 0.0711(6) 0.3544(3) 0.110(3) Uani 1 1 d D D . H10K H 0.0167 0.0456 0.3769 0.133 Uiso 1 1 calc R . . H10L H 0.0142 0.0396 0.3310 0.133 Uiso 1 1 calc R . . C11N C -0.0099(3) 0.1276(9) 0.3315(4) 0.183(8) Uani 1 1 d D . . H11K H -0.0281 0.1172 0.2989 0.220 Uiso 1 1 calc R D . H11L H -0.0203 0.1331 0.3476 0.220 Uiso 1 1 calc R . . C12N C 0.0090(4) 0.1899(8) 0.3359(8) 0.252(15) Uani 1 1 d D D . H12K H -0.0028 0.2305 0.3353 0.302 Uiso 1 1 calc R . . H12L H 0.0110 0.1927 0.3106 0.302 Uiso 1 1 calc R . . C13N C 0.0434(3) 0.1829(5) 0.3815(5) 0.143(5) Uani 1 1 d D D . H13K H 0.0423 0.1899 0.4074 0.171 Uiso 1 1 calc R . . H13L H 0.0601 0.2143 0.3843 0.171 Uiso 1 1 calc R . . C14N C 0.0484(11) -0.0624(19) 0.4724(14) 0.178(16) Uani 0.50 1 d P D 1 C24N C 0.0830(12) -0.0922(11) 0.5194(14) 0.177(17) Uani 0.50 1 d P D 2 Ga15 Ga 0.116622(15) 0.01030(3) 0.39010(2) 0.05942(14) Uani 1 1 d . D . O1O O 0.07851(11) -0.0510(2) 0.3592(2) 0.0788(13) Uani 1 1 d . . . O2O O 0.05779(9) 0.0935(2) 0.25890(14) 0.0640(10) Uani 1 1 d . D . O3O O 0.15128(9) 0.0802(2) 0.40954(13) 0.0592(9) Uani 1 1 d . . . O4O O 0.13750(11) -0.0438(2) 0.36380(17) 0.0759(12) Uani 1 1 d . . . N1O N 0.09228(10) 0.0675(2) 0.33426(15) 0.0534(9) Uani 1 1 d . . . N2O N 0.11231(9) 0.1222(2) 0.33787(14) 0.0496(8) Uani 1 1 d . D . C1O C 0.05256(17) -0.0534(3) 0.3141(3) 0.0730(18) Uani 1 1 d . D . C2O C 0.04423(17) -0.0036(3) 0.2812(3) 0.0758(19) Uani 1 1 d . . . C3O C 0.0158(2) -0.0122(5) 0.2367(3) 0.104(3) Uani 1 1 d . D . H3O H 0.0100 0.0215 0.2147 0.125 Uiso 1 1 calc R . . C4O C -0.0047(3) -0.0693(7) 0.2231(5) 0.141(5) Uani 1 1 d . . . H4O H -0.0249 -0.0729 0.1925 0.170 Uiso 1 1 calc R D . C5O C 0.0042(3) -0.1192(7) 0.2535(4) 0.145(5) Uani 1 1 d . D . H5O H -0.0087 -0.1596 0.2434 0.174 Uiso 1 1 calc R . . C6O C 0.0325(3) -0.1119(5) 0.3002(4) 0.107(3) Uani 1 1 d . . . H6O H 0.0380 -0.1460 0.3218 0.129 Uiso 1 1 calc R D . C7O C 0.06553(13) 0.0565(3) 0.2917(2) 0.0621(14) Uani 1 1 d . D . C8O C 0.14292(13) 0.1209(3) 0.37757(18) 0.0599(12) Uani 1 1 d D D . C9O C 0.16971(16) 0.1659(4) 0.3830(2) 0.0474(18) Uani 0.702(14) 1 d PD D 1 C10O C 0.19240(18) 0.2007(4) 0.4307(2) 0.056(2) Uani 0.702(14) 1 d PD D 1 C11O C 0.22222(17) 0.2246(4) 0.4311(3) 0.090(2) Uani 0.702(14) 1 d PD D 1 C12O C 0.2268(2) 0.1769(5) 0.4034(3) 0.076(3) Uani 0.702(14) 1 d PD D 1 C13O C 0.19780(16) 0.1259(4) 0.3843(3) 0.060(2) Uani 0.702(14) 1 d PD D 1 C19O C 0.1630(5) 0.1844(14) 0.3857(9) 0.079(9) Uiso 0.298(14) 1 d PD D 2 C20O C 0.1994(5) 0.1606(10) 0.4025(8) 0.078(6) Uiso 0.298(14) 1 d PD D 2 C21O C 0.22222(17) 0.2246(4) 0.4311(3) 0.090(2) Uani 0.298(14) 1 d PD D 2 C22O C 0.2075(9) 0.253(3) 0.4542(16) 0.18(2) Uiso 0.298(14) 1 d PD D 2 C23O C 0.1702(7) 0.2274(18) 0.4257(12) 0.129(13) Uiso 0.298(14) 1 d PD D 2 C14O C 0.1705(3) -0.0705(10) 0.3897(4) 0.187(9) Uani 1 1 d . D . C15O C 0.1865(7) -0.0887(13) 0.3681(9) 0.127(7) Uiso 0.50 1 d P . . Ga16 Ga 0.088285(11) 0.16900(3) 0.275568(17) 0.05206(12) Uani 1 1 d . . . O1P O 0.11791(9) 0.1245(2) 0.26605(14) 0.0636(10) Uani 1 1 d . D . O2P O 0.13956(7) 0.33362(19) 0.27396(11) 0.0519(8) Uani 1 1 d . . . O3P O 0.06183(9) 0.2308(2) 0.28524(15) 0.0612(9) Uani 1 1 d . D . O4P O 0.05494(10) 0.1898(3) 0.20521(14) 0.0782(12) Uani 1 1 d . D . N1P N 0.11158(9) 0.2544(2) 0.28483(13) 0.0488(8) Uani 1 1 d . D . N2P N 0.09652(9) 0.3108(2) 0.28930(14) 0.0497(9) Uani 1 1 d . . . C1P C 0.13963(12) 0.1514(3) 0.25970(16) 0.0579(12) Uani 1 1 d . . . C2P C 0.14829(9) 0.2196(3) 0.26504(13) 0.0486(10) Uani 1 1 d . D . C3P C 0.17205(11) 0.2411(3) 0.25806(15) 0.0579(12) Uani 1 1 d . . . H3P H 0.1774 0.2875 0.2607 0.069 Uiso 1 1 calc R D . C4P C 0.18746(13) 0.1974(4) 0.2476(2) 0.0676(15) Uani 1 1 d . D . H4P H 0.2037 0.2132 0.2436 0.081 Uiso 1 1 calc R . . C5P C 0.17976(17) 0.1308(5) 0.2429(2) 0.081(2) Uani 1 1 d . . . H5P H 0.1906 0.1001 0.2357 0.097 Uiso 1 1 calc R D . C6P C 0.15614(14) 0.1083(4) 0.2486(2) 0.0671(14) Uani 1 1 d . D . H6P H 0.1508 0.0618 0.2448 0.081 Uiso 1 1 calc R . . C7P C 0.13287(9) 0.2725(3) 0.27524(13) 0.0489(10) Uani 1 1 d . D . C8P C 0.06986(13) 0.2923(3) 0.2876(2) 0.0590(12) Uani 1 1 d D D . C9P C 0.04694(17) 0.3460(4) 0.2825(3) 0.094(3) Uani 0.570(16) 1 d PD D 1 C10P C 0.0270(2) 0.3295(6) 0.3005(4) 0.070(3) Uani 0.570(16) 1 d PD D 1 C11P C -0.00448(18) 0.3757(5) 0.2713(3) 0.097(2) Uani 0.570(16) 1 d PD D 1 C12P C -0.0139(3) 0.3842(8) 0.2235(4) 0.090(4) Uani 0.570(16) 1 d PD D 1 C13P C 0.0134(2) 0.3449(7) 0.2259(4) 0.077(4) Uani 0.570(16) 1 d PD D 1 C19P C 0.04694(17) 0.3460(4) 0.2825(3) 0.094(3) Uani 0.430(16) 1 d PD D 2 C20P C 0.0109(4) 0.3451(12) 0.2477(6) 0.105(7) Uiso 0.430(16) 1 d PD D 2 C21P C -0.00448(18) 0.3757(5) 0.2713(3) 0.097(2) Uani 0.430(16) 1 d PD D 2 C22P C 0.0151(6) 0.344(3) 0.3191(9) 0.22(2) Uiso 0.430(16) 1 d PD D 2 C23P C 0.0504(4) 0.3423(10) 0.3313(5) 0.086(5) Uiso 0.430(16) 1 d PD D 2 C14P C 0.0397(4) 0.1389(11) 0.1672(6) 0.100(5) Uani 0.50 1 d PD D 1 C15P C 0.0026(6) 0.130(3) 0.1382(16) 0.225(18) Uiso 0.50 1 d PD D 1 C16P C 0.0188(4) 0.1808(16) 0.1782(5) 0.155(13) Uani 0.50 1 d P D 2 O1S O 0.17090(10) 0.3857(2) 0.14509(14) 0.0670(10) Uani 1 1 d . . . C1S C 0.15343(17) 0.3453(4) 0.1568(2) 0.0719(14) Uiso 1 1 d . . . C2S C 0.1512(3) 0.2699(7) 0.1395(5) 0.137(4) Uiso 1 1 d . . . O21S O 0.84927(12) 0.0762(2) 0.26015(15) 0.0675(10) Uani 0.50 1 d P E 1 C31S C 0.8762(4) 0.1162(8) 0.2689(5) 0.078(3) Uiso 0.50 1 d P E 1 C41S C 0.8804(7) 0.1374(15) 0.2391(10) 0.248(11) Uiso 0.50 1 d P E 1 O22S O 0.84927(12) 0.0762(2) 0.26015(15) 0.0675(10) Uani 0.50 1 d P F 2 C32S C 0.8544(4) 0.1331(8) 0.2433(5) 0.081(3) Uiso 0.50 1 d P F 2 C42S C 0.8804(7) 0.1374(15) 0.2391(10) 0.248(11) Uiso 0.50 1 d P F 2 O3S O 0.06469(9) 0.2990(3) 0.17695(12) 0.0713(11) Uani 1 1 d . . . C5S C 0.08087(18) 0.3056(4) 0.1557(3) 0.0756(15) Uiso 1 1 d . . . C6S C 0.0822(9) 0.2227(19) 0.1435(13) 0.315(16) Uiso 1 1 d . . . O4S O 0.40269(13) 0.3181(2) 0.19531(16) 0.0707(10) Uani 1 1 d . . . C7S C 0.3814(2) 0.3279(5) 0.1464(3) 0.096(2) Uiso 1 1 d . . . C8S C 0.3840(5) 0.3867(11) 0.1338(8) 0.194(7) Uiso 1 1 d . . . O5S O 0.82964(11) 0.08406(19) 0.06106(14) 0.0610(9) Uani 1 1 d . . . C9S C 0.8528(2) 0.0523(4) 0.1057(3) 0.0838(18) Uiso 1 1 d . . . C10S C 0.8491(11) 0.086(2) 0.1288(16) 0.37(2) Uiso 1 1 d . . . O6S O 0.1134(3) 0.3195(5) 0.6761(4) 0.076(2) Uiso 0.50 1 d P G 1 C11S C 0.1331(7) 0.3192(15) 0.7248(10) 0.139(8) Uiso 0.50 1 d P G 1 O61S O 0.0909(3) 0.3212(7) 0.6497(5) 0.099(3) Uiso 0.50 1 d P H 2 C21S C 0.0534(6) 0.3278(12) 0.6257(8) 0.117(6) Uiso 0.50 1 d P H 2 O7S O 0.5903(7) 0.2722(18) 0.2775(9) 0.246(14) Uiso 0.50 1 d PD . . C12S C 0.5589(6) 0.2784(13) 0.2303(8) 0.127(7) Uiso 0.50 1 d PD . . C13S C 0.5293(7) 0.2428(16) 0.2020(10) 0.152(9) Uiso 0.50 1 d PD . . O1T O 0.90459(11) 0.10785(18) 0.48544(14) 0.0615(9) Uani 1 1 d . . . C1T C 0.88602(17) 0.1681(3) 0.4769(2) 0.0722(15) Uiso 1 1 d . . . O2T O 0.82873(13) 0.3323(2) 0.47446(18) 0.0737(11) Uani 1 1 d . . . C2T C 0.8448(3) 0.2817(6) 0.5108(4) 0.121(3) Uiso 1 1 d . . . O3T O 0.60404(11) 0.2379(2) 0.43061(15) 0.0700(10) Uani 1 1 d . . . C3T C 0.6256(2) 0.2913(4) 0.4498(3) 0.0859(19) Uiso 1 1 d . . . O4T O 0.91887(16) 0.6930(2) 0.87805(17) 0.0880(15) Uani 1 1 d . . . C4T C 0.9063(3) 0.7567(5) 0.8615(4) 0.106(3) Uiso 1 1 d . . . O5T O 0.88530(13) 0.4077(2) 0.13393(16) 0.0741(11) Uani 1 1 d . . . C5T C 0.8671(3) 0.4246(5) 0.1491(4) 0.105(3) Uiso 1 1 d . . . O6T O 0.12115(14) 0.9934(3) 0.2832(2) 0.0888(14) Uani 1 1 d . . . C6T C 0.0962(2) 0.9601(5) 0.2401(3) 0.099(2) Uiso 1 1 d . . . O7T O 0.81811(13) 0.4953(2) 0.66450(15) 0.0812(13) Uani 1 1 d . . . C7T C 0.7825(2) 0.5152(5) 0.6303(3) 0.097(2) Uiso 1 1 d . . . O8T O 0.15861(19) 0.5854(3) 0.3095(2) 0.112(2) Uani 1 1 d . . . C8T C 0.1974(3) 0.5895(7) 0.3316(5) 0.131(4) Uiso 1 1 d . . . O9T O 0.1602(3) 1.0145(4) 0.6430(3) 0.153(4) Uani 1 1 d . . . C9T C 0.1360(5) 0.9767(11) 0.6437(7) 0.185(7) Uiso 1 1 d . . . O10T O 0.0613(2) 0.9034(4) 0.4122(3) 0.151(4) Uani 1 1 d . . . C10T C 0.0265(7) 0.8830(15) 0.3909(10) 0.243(11) Uiso 1 1 d . . . O11T O 0.6984(8) 0.3044(13) 0.3102(11) 0.385(18) Uani 1 1 d D . . C11T C 0.6742(10) 0.345(2) 0.2625(14) 0.36(2) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.03279(16) 0.0393(2) 0.03314(18) 0.00370(16) 0.01803(14) 0.00001(15) O1A 0.0508(15) 0.0488(16) 0.0516(16) -0.0016(14) 0.0359(14) -0.0115(13) O2A 0.0528(16) 0.0530(17) 0.0435(14) -0.0076(13) 0.0318(13) -0.0223(13) O3A 0.0364(12) 0.0516(16) 0.0372(13) -0.0051(12) 0.0209(11) -0.0086(11) O4A 0.0592(18) 0.0486(17) 0.0446(16) 0.0124(14) 0.0254(14) 0.0160(14) N1A 0.0318(13) 0.0381(16) 0.0382(15) -0.0021(13) 0.0210(12) -0.0051(11) N2A 0.0363(14) 0.0438(17) 0.0344(14) -0.0025(13) 0.0209(12) -0.0084(12) C1A 0.0418(18) 0.042(2) 0.053(2) -0.0011(18) 0.0313(17) -0.0043(15) C2A 0.0386(17) 0.043(2) 0.047(2) 0.0039(17) 0.0276(16) -0.0006(15) C3A 0.049(2) 0.057(3) 0.060(3) -0.008(2) 0.035(2) -0.0127(19) C4A 0.084(4) 0.070(3) 0.098(4) -0.039(3) 0.070(4) -0.045(3) C5A 0.084(4) 0.081(4) 0.102(5) -0.032(4) 0.078(4) -0.043(3) C6A 0.064(3) 0.054(3) 0.077(3) -0.011(2) 0.054(3) -0.017(2) C7A 0.0361(16) 0.0353(18) 0.0384(17) 0.0039(15) 0.0214(14) -0.0023(13) C8A 0.0358(16) 0.048(2) 0.0381(18) -0.0013(16) 0.0207(15) -0.0084(15) C9A 0.051(2) 0.089(4) 0.056(3) -0.024(3) 0.037(2) -0.038(2) C10A 0.099(6) 0.115(7) 0.161(9) 0.025(6) 0.086(6) -0.037(5) C11A 0.072(8) 0.123(14) 0.104(11) -0.030(11) 0.048(9) -0.056(9) C12A 0.055(5) 0.189(16) 0.29(2) -0.011(16) 0.047(9) -0.038(7) C13A 0.050(3) 0.184(10) 0.117(7) 0.003(6) 0.054(4) 0.005(4) C20A 0.099(6) 0.115(7) 0.161(9) 0.025(6) 0.086(6) -0.037(5) C21A 0.104(13) 0.136(16) 0.19(2) -0.072(17) 0.121(16) -0.073(13) C22A 0.055(5) 0.189(16) 0.29(2) -0.011(16) 0.047(9) -0.038(7) C14A 0.115(12) 0.093(11) 0.043(6) 0.041(6) 0.039(7) 0.060(10) C16A 0.090(10) 0.093(11) 0.076(10) 0.009(8) 0.039(8) 0.037(9) Ga2 0.0456(2) 0.0453(2) 0.0386(2) -0.00332(18) 0.02633(18) -0.01411(18) O1B 0.0651(19) 0.0426(16) 0.0593(18) 0.0069(14) 0.0438(16) -0.0008(13) O2B 0.0496(15) 0.0533(17) 0.0500(16) 0.0122(14) 0.0359(13) 0.0077(13) O3B 0.0362(13) 0.067(2) 0.0370(13) 0.0015(13) 0.0219(11) -0.0098(12) O4B 0.102(3) 0.070(2) 0.058(2) -0.0281(19) 0.054(2) -0.052(2) N1B 0.0435(16) 0.0404(17) 0.0409(16) 0.0033(14) 0.0273(14) -0.0046(13) N2B 0.0351(14) 0.0426(17) 0.0387(15) 0.0051(13) 0.0223(13) -0.0006(12) C1B 0.065(3) 0.039(2) 0.059(3) 0.0058(19) 0.043(2) 0.0059(18) C2B 0.057(2) 0.055(3) 0.046(2) 0.011(2) 0.033(2) 0.0103(19) C3B 0.063(3) 0.102(5) 0.067(3) 0.039(3) 0.044(3) 0.032(3) C4B 0.080(4) 0.151(8) 0.086(5) 0.069(5) 0.058(4) 0.063(5) C5B 0.097(5) 0.103(5) 0.083(4) 0.056(4) 0.064(4) 0.053(4) C6B 0.088(4) 0.056(3) 0.060(3) 0.020(2) 0.046(3) 0.018(3) C7B 0.0437(18) 0.043(2) 0.044(2) 0.0027(17) 0.0285(17) 0.0013(15) C8B 0.0368(17) 0.064(3) 0.0370(18) 0.0027(18) 0.0209(15) -0.0090(17) C9B 0.033(5) 0.086(8) 0.051(7) 0.016(5) 0.030(5) 0.002(5) C10B 0.059(5) 0.061(5) 0.080(6) 0.017(4) 0.043(4) 0.011(4) C11B 0.059(4) 0.128(8) 0.131(8) -0.001(7) 0.030(4) 0.025(4) C12B 0.045(4) 0.167(13) 0.047(4) 0.012(6) 0.020(4) 0.035(6) C13B 0.034(3) 0.133(9) 0.034(3) -0.004(4) 0.010(3) 0.017(4) C19B 0.059(16) 0.081(16) 0.071(19) 0.031(13) 0.022(13) 0.039(12) C21B 0.059(4) 0.128(8) 0.131(8) -0.001(7) 0.030(4) 0.025(4) C14B 0.070(6) 0.032(4) 0.079(7) -0.010(4) 0.052(6) -0.008(4) C24B 0.067(7) 0.099(10) 0.063(6) -0.027(7) 0.043(6) -0.041(7) Ga3 0.03972(19) 0.0495(2) 0.0400(2) 0.00691(19) 0.02545(17) -0.00008(17) O1C 0.0611(18) 0.0535(18) 0.0451(16) -0.0020(14) 0.0322(15) -0.0090(14) O2C 0.0607(18) 0.0570(19) 0.0371(14) 0.0073(14) 0.0246(14) 0.0116(15) O3C 0.0388(13) 0.0540(17) 0.0406(14) 0.0077(13) 0.0161(11) -0.0095(12) O4C 0.061(2) 0.086(3) 0.066(2) 0.014(2) 0.0492(18) 0.0121(18) N1C 0.0385(15) 0.054(2) 0.0325(14) 0.0020(14) 0.0209(12) -0.0038(13) N2C 0.0444(17) 0.050(2) 0.0381(16) 0.0056(15) 0.0220(14) -0.0054(14) C1C 0.048(2) 0.066(3) 0.046(2) -0.008(2) 0.0314(18) -0.0054(19) C2C 0.050(2) 0.060(3) 0.042(2) -0.002(2) 0.0285(18) -0.0003(19) C3C 0.069(3) 0.074(4) 0.040(2) -0.007(2) 0.012(2) 0.005(3) C4C 0.079(4) 0.081(4) 0.046(3) -0.010(3) 0.017(3) -0.002(3) C5C 0.078(4) 0.088(4) 0.050(3) -0.017(3) 0.029(3) -0.012(3) C6C 0.070(3) 0.065(3) 0.049(2) -0.006(2) 0.038(2) -0.010(2) C7C 0.0445(19) 0.056(2) 0.0377(18) 0.0046(18) 0.0254(16) 0.0034(17) C8C 0.045(2) 0.061(3) 0.045(2) 0.009(2) 0.0228(17) -0.0111(19) C9C 0.062(3) 0.074(4) 0.059(3) 0.006(3) 0.020(2) -0.025(3) C10C 0.102(10) 0.110(11) 0.088(8) -0.053(7) 0.021(7) -0.038(9) C11C 0.092(7) 0.229(17) 0.159(11) -0.122(12) 0.048(7) -0.051(8) C12C 0.055(5) 0.56(5) 0.28(2) -0.31(3) 0.034(9) -0.031(12) C13C 0.050(3) 0.097(5) 0.139(7) 0.020(5) 0.040(4) -0.022(3) C19C 0.062(3) 0.074(4) 0.059(3) 0.006(3) 0.020(2) -0.025(3) C21C 0.092(7) 0.229(17) 0.159(11) -0.122(12) 0.048(7) -0.051(8) C14C 0.107(12) 0.109(12) 0.125(14) 0.081(11) 0.101(12) 0.080(11) C24C 0.061(9) 0.26(3) 0.15(2) 0.13(2) 0.074(12) 0.066(14) Ga4 0.0579(3) 0.0500(3) 0.0418(2) 0.0093(2) 0.0298(2) 0.0027(2) O1D 0.079(2) 0.057(2) 0.068(2) 0.0111(17) 0.055(2) -0.0014(17) O2D 0.063(2) 0.0521(19) 0.061(2) 0.0039(16) 0.0392(17) -0.0062(15) O3D 0.0489(16) 0.060(2) 0.0489(17) -0.0012(15) 0.0261(14) -0.0013(14) O4D 0.106(3) 0.076(3) 0.0403(17) 0.0199(18) 0.039(2) 0.024(2) N1D 0.061(2) 0.0453(19) 0.053(2) 0.0072(17) 0.0386(18) -0.0026(16) N2D 0.058(2) 0.049(2) 0.0433(18) 0.0071(16) 0.0306(17) 0.0011(16) C1D 0.068(3) 0.057(3) 0.056(3) 0.019(2) 0.042(2) 0.004(2) C2D 0.059(3) 0.059(3) 0.058(3) 0.023(2) 0.037(2) 0.007(2) C3D 0.067(3) 0.070(3) 0.078(4) 0.017(3) 0.049(3) -0.001(3) C4D 0.062(3) 0.092(5) 0.081(4) 0.026(4) 0.044(3) 0.000(3) C5D 0.075(3) 0.078(4) 0.086(4) 0.017(3) 0.059(3) 0.012(3) C6D 0.080(3) 0.068(3) 0.071(3) 0.016(3) 0.055(3) 0.007(3) C7D 0.064(3) 0.054(3) 0.049(2) 0.020(2) 0.037(2) 0.007(2) C8D 0.049(2) 0.056(3) 0.048(2) 0.002(2) 0.0234(19) -0.0006(19) C9D 0.069(3) 0.058(3) 0.074(3) -0.015(3) 0.043(3) -0.009(2) C10D 0.111(6) 0.089(5) 0.166(9) -0.022(6) 0.111(7) -0.016(4) C11D 0.101(7) 0.185(13) 0.231(15) -0.048(11) 0.126(10) -0.043(8) C12D 0.081(5) 0.129(8) 0.182(12) -0.007(8) 0.084(7) 0.014(5) C13D 0.071(4) 0.082(4) 0.108(6) -0.008(4) 0.050(4) 0.012(3) C14D 0.172(9) 0.090(5) 0.053(3) 0.026(4) 0.065(5) 0.028(5) C15D 0.34(4) 0.32(4) 0.23(3) 0.12(3) 0.16(3) 0.10(3) Ga5 0.0571(3) 0.0475(3) 0.0462(2) 0.0087(2) 0.0288(2) -0.0005(2) O1E 0.079(2) 0.057(2) 0.0525(18) 0.0179(16) 0.0405(18) 0.0166(17) O2E 0.074(2) 0.0488(18) 0.0490(17) 0.0104(15) 0.0334(17) 0.0080(16) O3E 0.0555(18) 0.060(2) 0.0434(16) 0.0087(15) 0.0248(14) 0.0102(15) O4E 0.087(3) 0.068(2) 0.078(3) 0.008(2) 0.049(2) -0.018(2) N1E 0.059(2) 0.045(2) 0.0411(18) 0.0080(16) 0.0243(16) -0.0034(16) N2E 0.059(2) 0.048(2) 0.0409(18) 0.0140(16) 0.0258(16) 0.0036(16) C1E 0.075(3) 0.045(2) 0.050(2) 0.011(2) 0.031(2) 0.004(2) C2E 0.072(3) 0.039(2) 0.046(2) 0.0041(19) 0.028(2) 0.003(2) C3E 0.120(6) 0.049(3) 0.063(3) 0.016(3) 0.042(4) 0.026(3) C4E 0.155(7) 0.058(4) 0.056(3) 0.021(3) 0.039(4) 0.046(4) C5E 0.136(6) 0.054(3) 0.050(3) 0.019(3) 0.044(3) 0.030(4) C6E 0.104(4) 0.056(3) 0.052(3) 0.015(2) 0.043(3) 0.008(3) C7E 0.061(2) 0.040(2) 0.043(2) 0.0078(18) 0.0260(19) 0.0009(18) C8E 0.059(3) 0.058(3) 0.054(3) 0.011(2) 0.029(2) 0.003(2) C9E 0.074(4) 0.130(6) 0.044(3) 0.013(3) 0.028(3) 0.043(4) C10E 0.168(10) 0.173(11) 0.086(6) 0.078(7) 0.070(7) 0.111(9) C11E 0.144(13) 0.38(3) 0.153(13) 0.18(2) 0.054(11) 0.125(18) C12E 0.085(8) 0.30(3) 0.23(2) 0.12(2) 0.012(11) 0.015(12) C13E 0.067(4) 0.177(10) 0.074(4) -0.038(6) 0.027(4) -0.001(5) C14E 0.154(9) 0.082(5) 0.236(13) -0.037(7) 0.167(10) -0.037(5) Ga6 0.0594(3) 0.0441(2) 0.0459(2) 0.0083(2) 0.0286(2) 0.0025(2) O1F 0.074(2) 0.0507(18) 0.0529(18) 0.0002(16) 0.0369(17) -0.0114(16) O2F 0.0544(17) 0.0492(17) 0.0439(15) 0.0068(14) 0.0245(13) -0.0057(13) O3F 0.0588(18) 0.059(2) 0.0457(16) 0.0019(15) 0.0260(15) -0.0059(15) O4F 0.079(2) 0.055(2) 0.065(2) 0.0117(18) 0.042(2) 0.0203(18) N1F 0.0515(19) 0.0401(18) 0.0480(19) 0.0050(16) 0.0271(16) -0.0024(14) N2F 0.0499(18) 0.0434(18) 0.0468(18) 0.0039(15) 0.0288(16) 0.0011(14) C1F 0.070(3) 0.043(2) 0.060(3) 0.007(2) 0.036(2) -0.004(2) C2F 0.053(2) 0.040(2) 0.055(2) 0.0075(19) 0.028(2) -0.0053(17) C3F 0.071(3) 0.069(4) 0.060(3) 0.015(3) 0.022(3) -0.024(3) C4F 0.088(4) 0.078(4) 0.057(3) 0.009(3) 0.017(3) -0.037(4) C5F 0.084(4) 0.068(4) 0.059(3) 0.014(3) 0.021(3) -0.028(3) C6F 0.085(4) 0.053(3) 0.068(3) 0.009(3) 0.043(3) -0.014(3) C7F 0.050(2) 0.038(2) 0.050(2) 0.0094(18) 0.0244(18) 0.0045(16) C8F 0.056(2) 0.057(3) 0.051(2) 0.007(2) 0.032(2) -0.003(2) C9F 0.055(3) 0.110(5) 0.050(3) -0.009(3) 0.028(2) -0.025(3) C10F 0.045(3) 0.186(10) 0.110(7) 0.034(7) 0.035(4) 0.008(4) C11F 0.26(3) 0.59(8) 0.122(17) 0.09(3) -0.034(19) 0.01(4) C12F 0.20(2) 0.72(7) 0.32(3) -0.34(4) 0.18(2) -0.32(4) C13F 0.213(13) 0.143(9) 0.175(11) -0.103(9) 0.158(11) -0.129(10) C14F 0.171(10) 0.168(11) 0.076(5) 0.053(6) 0.072(6) 0.108(9) C15F 0.127(14) 1.26(15) 0.094(11) 0.08(3) 0.036(10) 0.18(4) Ga7 0.0447(2) 0.0418(2) 0.0429(2) 0.00329(19) 0.02426(18) -0.00075(17) O1G 0.0575(18) 0.0481(18) 0.075(2) 0.0046(17) 0.0432(18) 0.0017(14) O2G 0.0435(14) 0.0426(15) 0.0505(16) -0.0011(13) 0.0290(13) -0.0022(11) O3G 0.0415(14) 0.0472(17) 0.0592(18) 0.0069(15) 0.0272(14) 0.0005(12) O4G 0.074(2) 0.058(2) 0.0439(17) -0.0038(15) 0.0288(17) -0.0131(17) N1G 0.0374(15) 0.0432(18) 0.0438(17) 0.0009(15) 0.0205(14) 0.0011(13) N2G 0.0374(15) 0.0372(16) 0.0462(17) 0.0037(14) 0.0230(14) 0.0034(12) C1G 0.054(2) 0.048(2) 0.047(2) 0.0001(19) 0.0311(19) 0.0034(18) C2G 0.0444(19) 0.045(2) 0.0430(19) 0.0032(17) 0.0263(17) 0.0064(16) C3G 0.057(2) 0.050(2) 0.069(3) 0.002(2) 0.043(2) 0.0043(19) C4G 0.061(3) 0.067(3) 0.085(4) 0.011(3) 0.052(3) 0.016(2) C5G 0.058(3) 0.058(3) 0.073(3) 0.004(3) 0.042(3) 0.014(2) C6G 0.059(2) 0.048(2) 0.062(3) -0.001(2) 0.036(2) 0.008(2) C7G 0.0400(18) 0.047(2) 0.0371(18) -0.0015(16) 0.0199(15) -0.0003(15) C8G 0.0393(18) 0.049(2) 0.056(2) 0.006(2) 0.0257(18) -0.0012(16) C9G 0.044(2) 0.058(3) 0.143(7) 0.027(4) 0.053(3) 0.008(2) C10G 0.052(7) 0.070(8) 0.20(2) -0.017(10) 0.079(11) -0.004(6) C11G 0.058(5) 0.33(2) 0.151(11) -0.023(14) 0.053(6) 0.039(8) C12G 0.080(10) 0.126(15) 0.23(3) 0.098(18) 0.099(15) 0.042(10) C13G 0.043(5) 0.155(16) 0.135(14) 0.107(14) 0.046(8) 0.039(7) C19G 0.044(2) 0.058(3) 0.143(7) 0.027(4) 0.053(3) 0.008(2) C20G 0.088(11) 0.16(2) 0.083(10) 0.034(11) 0.053(9) 0.050(12) C21G 0.058(5) 0.33(2) 0.151(11) -0.023(14) 0.053(6) 0.039(8) C22G 0.081(12) 0.18(3) 0.19(3) -0.05(2) 0.067(16) 0.010(14) C23G 0.044(6) 0.164(18) 0.102(11) -0.050(12) 0.019(7) 0.026(9) C14G 0.206(12) 0.264(16) 0.050(4) -0.033(6) 0.041(6) -0.187(13) Ga8 0.03715(18) 0.0401(2) 0.0396(2) -0.00111(17) 0.02069(16) -0.00233(16) O5H 0.0522(16) 0.0473(16) 0.0384(14) -0.0035(13) 0.0221(13) -0.0032(13) O6H 0.0390(13) 0.0459(15) 0.0357(13) 0.0059(12) 0.0184(11) 0.0036(11) O7H 0.0405(13) 0.0466(16) 0.0374(13) 0.0015(12) 0.0163(11) 0.0088(11) O8H 0.0529(17) 0.0530(18) 0.0602(19) -0.0065(15) 0.0371(15) -0.0082(14) N1H 0.0354(14) 0.0376(16) 0.0334(14) 0.0023(12) 0.0185(12) -0.0022(11) N2H 0.0337(13) 0.0420(17) 0.0291(13) -0.0012(12) 0.0148(11) -0.0014(12) C1H 0.054(2) 0.052(2) 0.0379(19) -0.0030(18) 0.0255(18) -0.0118(18) C2H 0.049(2) 0.051(2) 0.0375(19) -0.0035(18) 0.0230(17) -0.0049(17) C3H 0.085(4) 0.064(3) 0.034(2) -0.001(2) 0.014(2) 0.019(3) C4H 0.144(7) 0.088(5) 0.028(2) 0.003(3) 0.009(3) 0.047(5) C5H 0.146(7) 0.085(5) 0.031(2) -0.001(3) 0.024(3) 0.005(5) C6H 0.084(4) 0.057(3) 0.039(2) 0.000(2) 0.025(2) 0.006(3) C7H 0.0362(16) 0.045(2) 0.0343(17) 0.0032(16) 0.0184(14) -0.0014(14) C8H 0.0406(18) 0.046(2) 0.0365(18) 0.0038(17) 0.0162(15) 0.0084(16) C9H 0.064(3) 0.072(3) 0.036(2) -0.010(2) 0.006(2) 0.028(3) C10H 0.042(3) 0.117(6) 0.125(7) -0.069(6) 0.002(3) 0.004(3) C11H 0.097(7) 0.167(12) 0.089(6) -0.050(8) 0.006(5) 0.020(7) C12H 0.086(6) 0.250(17) 0.048(4) 0.028(7) -0.005(4) -0.001(8) C13H 0.203(11) 0.111(7) 0.037(3) 0.010(4) 0.024(4) 0.084(7) C14H 0.096(4) 0.064(3) 0.146(7) 0.008(4) 0.100(5) 0.005(3) Ga9 0.03667(19) 0.0694(3) 0.0397(2) -0.0049(2) 0.02443(17) -0.00519(19) O1I 0.0470(17) 0.099(3) 0.0381(15) -0.0035(17) 0.0220(14) -0.0054(17) O2I 0.0531(17) 0.072(2) 0.0435(16) 0.0095(16) 0.0249(14) 0.0166(16) O3I 0.0364(13) 0.068(2) 0.0427(15) -0.0098(15) 0.0181(12) 0.0053(13) O4I 0.064(2) 0.082(3) 0.072(2) -0.008(2) 0.051(2) -0.0147(19) N1I 0.0394(16) 0.064(2) 0.0360(16) -0.0017(16) 0.0222(14) -0.0005(15) N2I 0.0354(15) 0.059(2) 0.0409(17) -0.0003(16) 0.0179(14) 0.0025(14) C1I 0.045(2) 0.094(4) 0.040(2) 0.002(2) 0.0241(19) 0.002(2) C2I 0.044(2) 0.094(4) 0.038(2) 0.008(2) 0.0214(18) 0.011(2) C3I 0.067(3) 0.133(7) 0.044(3) 0.023(3) 0.024(3) 0.037(4) C4I 0.073(4) 0.147(7) 0.036(2) 0.013(3) 0.021(3) 0.031(4) C5I 0.072(4) 0.138(7) 0.043(3) 0.016(4) 0.023(3) 0.017(4) C6I 0.058(3) 0.126(6) 0.037(2) 0.008(3) 0.024(2) 0.009(3) C7I 0.042(2) 0.078(3) 0.039(2) 0.011(2) 0.0240(17) 0.007(2) C8I 0.0334(17) 0.062(3) 0.046(2) -0.003(2) 0.0179(16) 0.0036(17) C9I 0.046(2) 0.077(4) 0.047(2) -0.024(3) 0.0057(19) 0.017(2) C10I 0.074(4) 0.199(11) 0.036(2) 0.014(4) 0.019(3) -0.047(5) C11I 0.049(4) 0.065(5) 0.037(3) 0.007(3) 0.021(3) 0.017(3) C12I 0.053(3) 0.140(7) 0.054(3) 0.016(4) 0.005(3) -0.013(4) C13I 0.058(3) 0.130(7) 0.069(4) 0.045(4) -0.006(3) -0.038(4) C20I 0.074(4) 0.199(11) 0.036(2) 0.014(4) 0.019(3) -0.047(5) C22I 0.053(3) 0.140(7) 0.054(3) 0.016(4) 0.005(3) -0.013(4) C14I 0.123(10) 0.098(9) 0.067(6) -0.040(7) 0.080(8) -0.068(8) C24I 0.095(12) 0.140(17) 0.19(2) -0.067(17) 0.101(15) -0.036(12) Ga10 0.0415(2) 0.0564(3) 0.0410(2) 0.0046(2) 0.02071(18) 0.00815(19) O1J 0.0550(18) 0.068(2) 0.0482(17) 0.0016(16) 0.0287(15) -0.0051(15) O2J 0.0439(14) 0.0517(17) 0.0429(15) 0.0006(13) 0.0206(12) -0.0024(12) O3J 0.0396(14) 0.074(2) 0.0419(15) -0.0050(15) 0.0223(12) -0.0020(14) O4J 0.0537(18) 0.067(2) 0.0542(19) 0.0055(18) 0.0191(16) 0.0178(16) N1J 0.0392(15) 0.0455(18) 0.0399(16) 0.0027(14) 0.0229(13) 0.0053(13) N2J 0.0391(17) 0.068(3) 0.0433(18) -0.0036(18) 0.0213(15) -0.0055(16) C1J 0.055(2) 0.046(2) 0.054(2) 0.010(2) 0.031(2) 0.0117(18) C2J 0.047(2) 0.0358(19) 0.057(2) 0.0026(18) 0.0264(19) 0.0038(16) C3J 0.057(2) 0.039(2) 0.069(3) -0.003(2) 0.034(2) -0.0017(18) C4J 0.067(3) 0.037(2) 0.081(4) -0.007(2) 0.044(3) -0.006(2) C5J 0.069(3) 0.040(2) 0.089(4) 0.006(2) 0.055(3) 0.000(2) C6J 0.068(3) 0.046(2) 0.072(3) 0.013(2) 0.046(3) 0.010(2) C7J 0.0429(19) 0.038(2) 0.048(2) 0.0080(17) 0.0218(17) 0.0100(15) C8J 0.037(2) 0.103(4) 0.046(2) -0.014(3) 0.0227(18) -0.012(2) C9J 0.072(5) 0.073(7) 0.055(4) -0.025(4) 0.041(4) -0.033(5) C10J 0.068(6) 0.113(10) 0.117(9) -0.010(8) 0.070(7) -0.016(6) C11J 0.095(7) 0.199(14) 0.30(2) -0.132(15) 0.129(11) -0.073(8) C12J 0.087(9) 0.143(15) 0.173(19) -0.095(15) 0.033(11) -0.053(10) C13J 0.102(8) 0.059(6) 0.108(9) -0.009(6) 0.071(7) -0.023(5) C21J 0.095(7) 0.199(14) 0.30(2) -0.132(15) 0.129(11) -0.073(8) C14J 0.064(3) 0.102(5) 0.070(4) -0.008(4) 0.017(3) 0.034(3) Ga11 0.03514(19) 0.0514(3) 0.0401(2) -0.00128(19) 0.01776(17) 0.00370(17) O1K 0.0555(19) 0.074(2) 0.060(2) 0.0074(19) 0.0314(16) 0.0228(17) O2K 0.0424(15) 0.071(2) 0.0613(19) -0.0132(17) 0.0359(15) -0.0022(14) O3K 0.0387(13) 0.0594(18) 0.0525(17) 0.0088(15) 0.0291(13) 0.0076(12) O4K 0.0524(17) 0.063(2) 0.0482(17) -0.0099(16) 0.0244(14) -0.0106(15) N1K 0.0319(14) 0.061(2) 0.0426(17) -0.0089(16) 0.0196(13) 0.0006(14) N2K 0.0395(16) 0.054(2) 0.0512(19) -0.0034(16) 0.0303(15) -0.0003(14) C1K 0.053(3) 0.067(3) 0.070(3) 0.002(3) 0.032(2) 0.016(2) C2K 0.043(2) 0.068(3) 0.052(2) -0.005(2) 0.0245(19) 0.011(2) C3K 0.043(2) 0.093(4) 0.064(3) -0.006(3) 0.027(2) 0.016(2) C4K 0.092(5) 0.097(5) 0.140(7) 0.041(5) 0.088(5) 0.054(4) C5K 0.172(10) 0.091(6) 0.278(16) 0.068(8) 0.182(12) 0.086(7) C6K 0.113(6) 0.090(5) 0.160(9) 0.044(6) 0.103(7) 0.052(5) C7K 0.0313(16) 0.063(3) 0.043(2) -0.019(2) 0.0133(15) 0.0046(16) C8K 0.0401(18) 0.056(2) 0.050(2) 0.0025(19) 0.0296(17) 0.0042(17) C9K 0.056(2) 0.063(3) 0.066(3) 0.015(2) 0.042(2) 0.014(2) C10K 0.067(3) 0.071(3) 0.067(3) 0.005(3) 0.040(3) 0.021(3) C11K 0.059(3) 0.056(3) 0.079(4) 0.009(3) 0.028(3) 0.022(2) C12K 0.070(3) 0.093(5) 0.060(3) 0.015(3) 0.039(3) 0.022(3) C13K 0.057(3) 0.082(4) 0.053(2) 0.008(3) 0.034(2) 0.010(2) C14K 0.084(6) 0.045(4) 0.046(4) -0.003(3) 0.027(4) -0.018(4) Ga12 0.0469(2) 0.0680(3) 0.0568(3) -0.0092(2) 0.0377(2) -0.0052(2) O1L 0.0505(18) 0.093(3) 0.056(2) -0.009(2) 0.0323(16) -0.0148(18) O2L 0.102(3) 0.097(3) 0.061(2) 0.016(2) 0.056(2) 0.033(3) O3L 0.0429(15) 0.062(2) 0.062(2) -0.0075(17) 0.0302(15) -0.0014(14) O4L 0.081(3) 0.084(3) 0.097(3) -0.022(2) 0.075(3) -0.014(2) N1L 0.053(2) 0.079(3) 0.049(2) -0.002(2) 0.0377(18) 0.0001(19) N2L 0.062(2) 0.064(3) 0.073(3) 0.004(2) 0.049(2) 0.008(2) C1L 0.063(3) 0.119(6) 0.047(3) -0.006(3) 0.039(2) -0.004(3) C2L 0.083(4) 0.111(5) 0.044(3) 0.002(3) 0.043(3) 0.011(4) C3L 0.155(8) 0.135(8) 0.037(3) 0.010(4) 0.045(4) 0.040(6) C4L 0.175(12) 0.215(16) 0.034(3) -0.006(6) 0.030(5) 0.046(11) C5L 0.143(9) 0.182(13) 0.045(4) -0.029(6) 0.037(5) 0.002(8) C6L 0.088(5) 0.126(7) 0.055(3) -0.009(4) 0.044(3) 0.004(4) C7L 0.076(3) 0.107(5) 0.048(3) 0.013(3) 0.046(3) 0.017(3) C8L 0.055(2) 0.061(3) 0.064(3) 0.002(2) 0.038(2) 0.012(2) C9L 0.079(4) 0.055(3) 0.106(6) -0.015(4) 0.021(4) 0.010(3) C10L 0.133(10) 0.172(13) 0.227(17) -0.040(12) 0.110(12) -0.092(10) C11L 0.080(6) 0.36(3) 0.129(11) 0.034(14) 0.039(7) -0.049(11) C12L 0.082(7) 0.50(4) 0.103(8) -0.112(15) 0.041(6) -0.070(13) C13L 0.067(5) 0.33(2) 0.114(8) -0.094(11) 0.049(5) -0.012(8) C14L 0.122(12) 0.073(8) 0.23(2) 0.019(11) 0.158(17) 0.021(8) C24L 0.17(2) 0.21(3) 0.14(2) -0.05(2) 0.13(2) -0.02(2) Ga13 0.1014(5) 0.0794(4) 0.0716(4) 0.0169(3) 0.0668(4) 0.0271(4) O1M 0.167(6) 0.096(4) 0.134(5) -0.002(4) 0.135(5) -0.006(4) O2M 0.161(5) 0.072(3) 0.138(5) 0.013(3) 0.130(5) -0.001(3) O3M 0.072(2) 0.085(3) 0.067(2) 0.002(2) 0.047(2) 0.023(2) O4M 0.166(6) 0.115(5) 0.084(3) 0.039(3) 0.083(4) 0.063(4) N1M 0.108(4) 0.066(3) 0.101(4) 0.021(3) 0.090(4) 0.019(3) N2M 0.094(3) 0.057(3) 0.088(3) 0.009(2) 0.073(3) 0.015(2) C1M 0.121(6) 0.105(6) 0.096(5) 0.037(4) 0.092(5) 0.035(5) C2M 0.120(6) 0.087(4) 0.096(5) 0.025(4) 0.092(5) 0.014(4) C3M 0.147(8) 0.138(8) 0.134(8) 0.019(7) 0.119(8) -0.006(7) C4M 0.157(10) 0.209(14) 0.124(8) 0.004(9) 0.119(9) -0.030(9) C5M 0.185(11) 0.172(11) 0.169(11) 0.026(9) 0.161(11) 0.015(9) C6M 0.132(7) 0.115(7) 0.101(6) 0.008(5) 0.094(6) 0.003(5) C7M 0.142(7) 0.073(4) 0.106(5) 0.035(4) 0.106(6) 0.031(4) C8M 0.075(3) 0.072(4) 0.071(3) 0.004(3) 0.053(3) 0.016(3) C9M 0.080(4) 0.082(4) 0.093(4) -0.020(4) 0.066(4) 0.000(3) C10M 0.095(5) 0.081(4) 0.115(6) 0.027(4) 0.081(5) 0.032(4) C11M 0.079(4) 0.064(3) 0.092(4) -0.006(3) 0.063(3) 0.004(3) C12M 0.088(4) 0.072(4) 0.082(4) -0.011(3) 0.062(4) -0.010(3) C13M 0.082(4) 0.084(4) 0.070(3) 0.006(3) 0.054(3) 0.008(3) C14M 0.116(8) 0.230(16) 0.099(7) 0.053(9) 0.058(6) 0.076(9) C15M 0.23(2) 0.39(4) 0.179(18) 0.12(2) 0.143(17) 0.16(2) Ga14 0.1329(7) 0.0547(3) 0.1118(6) 0.0115(4) 0.1015(6) 0.0063(4) O1N 0.203(8) 0.086(4) 0.128(5) 0.043(4) 0.130(6) 0.061(4) O2N 0.077(2) 0.053(2) 0.090(3) -0.013(2) 0.061(2) -0.0114(17) O3N 0.094(3) 0.075(2) 0.093(3) -0.002(2) 0.079(3) -0.008(2) O4N 0.257(10) 0.073(3) 0.226(9) -0.012(5) 0.211(9) -0.041(5) N1N 0.094(3) 0.048(2) 0.092(4) -0.002(2) 0.071(3) -0.001(2) N2N 0.090(3) 0.048(2) 0.087(3) 0.008(2) 0.072(3) 0.003(2) C1N 0.150(7) 0.049(3) 0.120(6) 0.013(4) 0.100(6) 0.024(4) C2N 0.096(4) 0.044(3) 0.094(5) -0.008(3) 0.065(4) -0.010(3) C3N 0.083(4) 0.060(3) 0.103(5) -0.012(3) 0.059(4) -0.009(3) C4N 0.097(5) 0.072(4) 0.111(6) -0.008(4) 0.066(5) -0.002(4) C5N 0.110(6) 0.077(5) 0.120(7) -0.005(5) 0.059(6) 0.010(4) C6N 0.195(11) 0.063(4) 0.133(8) 0.011(5) 0.117(9) 0.032(6) C7N 0.080(3) 0.045(3) 0.098(4) 0.002(3) 0.064(3) -0.006(2) C8N 0.086(4) 0.067(3) 0.100(5) 0.002(3) 0.078(4) -0.005(3) C9N 0.146(8) 0.119(6) 0.125(7) 0.049(6) 0.119(7) 0.059(6) C10N 0.104(6) 0.177(10) 0.077(4) -0.006(5) 0.069(5) 0.023(6) C11N 0.113(8) 0.31(2) 0.122(9) 0.123(13) 0.069(7) 0.111(12) C12N 0.129(12) 0.131(12) 0.35(3) 0.071(17) 0.069(17) 0.040(10) C13N 0.180(12) 0.100(7) 0.170(12) 0.061(8) 0.117(11) 0.054(8) C14N 0.26(4) 0.17(3) 0.22(3) -0.10(3) 0.20(3) -0.11(3) C24N 0.36(5) 0.076(11) 0.25(4) -0.034(17) 0.27(4) -0.08(2) Ga15 0.0642(3) 0.0515(3) 0.0802(4) -0.0172(3) 0.0528(3) -0.0138(2) O1O 0.069(2) 0.050(2) 0.124(4) -0.020(2) 0.061(3) -0.0168(18) O2O 0.0497(17) 0.080(3) 0.062(2) -0.032(2) 0.0331(16) -0.0248(17) O3O 0.0614(19) 0.068(2) 0.0520(18) -0.0117(17) 0.0363(16) -0.0222(17) O4O 0.065(2) 0.085(3) 0.085(3) -0.022(2) 0.049(2) 0.003(2) N1O 0.0510(19) 0.055(2) 0.064(2) -0.0249(19) 0.0399(19) -0.0212(17) N2O 0.0446(17) 0.053(2) 0.055(2) -0.0140(18) 0.0319(16) -0.0146(15) C1O 0.076(4) 0.062(3) 0.104(5) -0.038(3) 0.067(4) -0.024(3) C2O 0.075(3) 0.075(4) 0.095(5) -0.045(4) 0.060(4) -0.036(3) C3O 0.098(5) 0.133(7) 0.090(5) -0.062(5) 0.061(4) -0.071(5) C4O 0.137(9) 0.161(11) 0.139(9) -0.097(9) 0.090(8) -0.107(9) C5O 0.183(11) 0.135(9) 0.132(9) -0.093(8) 0.103(9) -0.120(9) C6O 0.124(7) 0.089(5) 0.141(8) -0.057(6) 0.098(7) -0.059(5) C7O 0.055(2) 0.078(3) 0.069(3) -0.032(3) 0.046(2) -0.018(2) C8O 0.054(2) 0.077(3) 0.051(2) -0.020(2) 0.033(2) -0.025(2) C9O 0.041(3) 0.070(5) 0.035(3) -0.021(3) 0.025(2) -0.018(3) C10O 0.060(4) 0.063(4) 0.043(3) -0.011(3) 0.030(3) -0.015(3) C11O 0.064(3) 0.110(6) 0.075(4) -0.003(4) 0.032(3) -0.035(4) C12O 0.053(4) 0.112(8) 0.056(4) -0.001(5) 0.030(3) -0.019(4) C13O 0.040(3) 0.085(6) 0.060(4) -0.006(4) 0.033(3) -0.009(3) C21O 0.064(3) 0.110(6) 0.075(4) -0.003(4) 0.032(3) -0.035(4) C14O 0.107(7) 0.33(2) 0.086(6) -0.038(9) 0.038(5) 0.108(11) Ga16 0.0383(2) 0.0712(3) 0.0485(2) -0.0192(2) 0.02714(19) -0.0112(2) O1P 0.0605(19) 0.078(2) 0.070(2) -0.030(2) 0.0483(18) -0.0139(17) O2P 0.0398(14) 0.073(2) 0.0479(16) -0.0164(16) 0.0293(13) -0.0156(14) O3P 0.0489(16) 0.068(2) 0.083(3) -0.0147(19) 0.0482(18) -0.0084(15) O4P 0.0480(18) 0.108(4) 0.051(2) -0.020(2) 0.0155(16) -0.022(2) N1P 0.0368(15) 0.070(2) 0.0427(17) -0.0136(17) 0.0256(14) -0.0070(15) N2P 0.0377(16) 0.068(2) 0.0527(19) -0.0087(18) 0.0322(15) -0.0038(15) C1P 0.044(2) 0.087(4) 0.043(2) -0.019(2) 0.0266(18) -0.003(2) C2P 0.0319(16) 0.082(3) 0.0299(16) -0.0097(19) 0.0175(14) -0.0011(17) C3P 0.0357(18) 0.096(4) 0.0378(19) -0.003(2) 0.0202(16) 0.004(2) C4P 0.049(2) 0.099(5) 0.069(3) -0.003(3) 0.043(2) 0.004(3) C5P 0.071(3) 0.118(6) 0.072(4) -0.011(4) 0.053(3) 0.018(4) C6P 0.058(3) 0.090(4) 0.060(3) -0.019(3) 0.038(2) -0.001(3) C7P 0.0315(16) 0.083(3) 0.0300(16) -0.0127(19) 0.0172(14) -0.0079(18) C8P 0.051(2) 0.066(3) 0.080(3) 0.001(3) 0.050(2) 0.001(2) C9P 0.091(4) 0.078(4) 0.171(8) 0.009(5) 0.110(6) 0.008(3) C10P 0.053(5) 0.098(8) 0.084(7) -0.021(6) 0.053(5) -0.005(5) C11P 0.070(4) 0.116(6) 0.123(7) -0.014(5) 0.067(4) 0.006(4) C12P 0.054(5) 0.121(11) 0.101(9) 0.015(8) 0.051(6) 0.013(6) C13P 0.053(5) 0.111(9) 0.082(7) 0.017(6) 0.050(5) 0.008(5) C19P 0.091(4) 0.078(4) 0.171(8) 0.009(5) 0.110(6) 0.008(3) C21P 0.070(4) 0.116(6) 0.123(7) -0.014(5) 0.067(4) 0.006(4) C14P 0.070(8) 0.117(13) 0.074(9) -0.018(9) 0.023(7) 0.000(8) C16P 0.074(9) 0.26(3) 0.051(7) 0.008(11) -0.003(7) -0.106(15) O1S 0.0576(19) 0.093(3) 0.059(2) 0.030(2) 0.0398(17) 0.0169(18) O21S 0.095(3) 0.058(2) 0.069(2) 0.0075(19) 0.060(2) 0.0140(19) O22S 0.095(3) 0.058(2) 0.069(2) 0.0075(19) 0.060(2) 0.0140(19) O3S 0.0489(17) 0.118(4) 0.0426(16) -0.016(2) 0.0255(14) -0.020(2) O4S 0.101(3) 0.064(2) 0.074(2) -0.009(2) 0.067(2) 0.001(2) O5S 0.081(2) 0.0558(19) 0.070(2) -0.0037(17) 0.058(2) -0.0116(17) O1T 0.088(3) 0.0441(17) 0.069(2) -0.0108(16) 0.056(2) -0.0058(16) O2T 0.105(3) 0.049(2) 0.094(3) -0.007(2) 0.075(3) -0.012(2) O3T 0.075(2) 0.051(2) 0.062(2) 0.0045(18) 0.0299(19) 0.0105(17) O4T 0.134(4) 0.062(2) 0.077(3) -0.013(2) 0.068(3) -0.040(3) O5T 0.105(3) 0.060(2) 0.069(2) -0.008(2) 0.058(3) -0.012(2) O6T 0.095(3) 0.094(3) 0.090(3) -0.032(3) 0.062(3) -0.005(3) O7T 0.090(3) 0.070(3) 0.056(2) 0.015(2) 0.029(2) 0.018(2) O8T 0.162(6) 0.119(4) 0.101(4) -0.046(4) 0.104(4) -0.079(4) O9T 0.273(11) 0.115(5) 0.158(7) 0.072(5) 0.175(8) 0.082(6) O10T 0.163(7) 0.145(6) 0.155(7) -0.039(5) 0.101(6) -0.104(6) O11T 0.57(4) 0.36(3) 0.47(4) -0.20(3) 0.44(4) -0.29(3) _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 O1A 1.921(3) . ? Ga1 O6H 1.935(3) . ? Ga1 O3A 1.968(3) . ? Ga1 N1A 1.985(3) . ? Ga1 N2H 2.061(3) . ? Ga1 O4A 2.082(3) . ? O1A C1A 1.336(5) . ? O2A C7A 1.286(5) . ? O2A Ga2 1.954(3) . ? O3A C8A 1.290(5) . ? O4A C14A 1.409(12) . ? O4A C16A 1.517(18) . ? N1A C7A 1.330(5) . ? N1A N2A 1.397(4) . ? N2A C8A 1.307(5) . ? N2A Ga2 2.051(3) . ? C1A C6A 1.408(6) . ? C1A C2A 1.426(6) . ? C2A C3A 1.402(6) . ? C2A C7A 1.462(5) . ? C3A C4A 1.370(7) . ? C4A C5A 1.389(9) . ? C5A C6A 1.380(8) . ? C8A C9A 1.494(6) . ? C9A C13A 1.543(9) . ? C9A C10A 1.559(9) . ? C10A C11A 1.545(12) . ? C11A C12A 1.537(16) . ? C12A C13A 1.525(13) . ? C14A C15A 1.36(4) . ? Ga2 O1B 1.911(4) . ? Ga2 O3B 1.973(3) . ? Ga2 N1B 1.986(3) . ? Ga2 O4B 2.087(4) . ? O1B C1B 1.336(6) . ? O2B C7B 1.301(5) . ? O2B Ga3 1.932(3) . ? O3B C8B 1.288(5) . ? O4B C24B 1.326(11) . ? O4B C14B 1.376(10) . ? N1B C7B 1.306(5) . ? N1B N2B 1.404(5) . ? N2B C8B 1.323(5) . ? N2B Ga3 2.051(3) . ? C1B C6B 1.400(7) . ? C1B C2B 1.414(7) . ? C2B C3B 1.413(7) . ? C2B C7B 1.474(6) . ? C3B C4B 1.363(8) . ? C4B C5B 1.403(10) . ? C5B C6B 1.369(9) . ? C8B C9B 1.445(15) . ? C8B C19B 1.54(3) . ? C9B C10B 1.545(12) . ? C9B C13B 1.559(13) . ? C10B C11B 1.569(11) . ? C11B C12B 1.490(13) . ? C12B C13B 1.566(11) . ? C19B C23B 1.558(18) . ? C19B C20B 1.583(18) . ? C22B C23B 1.557(17) . ? Ga3 O1C 1.916(3) . ? Ga3 O3C 1.967(3) . ? Ga3 N1C 1.987(4) . ? Ga3 O4C 2.082(3) . ? O1C C1C 1.342(6) . ? O2C C7C 1.292(6) . ? O2C Ga4 1.942(4) . ? O3C C8C 1.278(6) . ? O4C C24C 1.42(2) . ? O4C C14C 1.461(16) . ? N1C C7C 1.328(5) . ? N1C N2C 1.407(5) . ? N2C C8C 1.311(6) . ? N2C Ga4 2.060(4) . ? C1C C6C 1.393(7) . ? C1C C2C 1.403(8) . ? C2C C3C 1.389(7) . ? C2C C7C 1.453(7) . ? C3C C4C 1.401(9) . ? C4C C5C 1.362(11) . ? C5C C6C 1.371(8) . ? C8C C9C 1.500(7) . ? C9C C13C 1.564(10) . ? C9C C10C 1.564(12) . ? C10C C11C 1.558(13) . ? C11C C12C 1.524(15) . ? C12C C13C 1.507(12) . ? Ga4 O1D 1.898(4) . ? Ga4 O3D 1.985(4) . ? Ga4 N1D 2.002(4) . ? Ga4 O4D 2.057(4) . ? O1D C1D 1.339(7) . ? O2D C7D 1.272(7) . ? O2D Ga5 1.951(4) . ? O3D C8D 1.286(6) . ? O4D C14D 1.433(8) . ? N1D C7D 1.303(7) . ? N1D N2D 1.408(6) . ? N2D C8D 1.304(7) . ? N2D Ga5 2.063(4) . ? C1D C6D 1.395(8) . ? C1D C2D 1.410(9) . ? C2D C3D 1.403(8) . ? C2D C7D 1.485(8) . ? C3D C4D 1.395(10) . ? C4D C5D 1.384(11) . ? C5D C6D 1.396(9) . ? C8D C9D 1.493(8) . ? C9D C10D 1.553(9) . ? C9D C13D 1.553(9) . ? C10D C11D 1.535(11) . ? C11D C12D 1.518(13) . ? C12D C13D 1.532(11) . ? C14D C15D 1.60(4) . ? Ga5 O1E 1.921(4) . ? Ga5 O3E 1.976(3) . ? Ga5 N1E 2.003(5) . ? Ga5 O4E 2.084(4) . ? O1E C1E 1.364(7) . ? O2E C7E 1.293(7) . ? O2E Ga6 1.941(4) . ? O3E C8E 1.291(7) . ? O4E C14E 1.428(10) . ? N1E C7E 1.323(7) . ? N1E N2E 1.404(5) . ? N2E C8E 1.309(7) . ? N2E Ga6 2.057(5) . ? C1E C2E 1.378(8) . ? C1E C6E 1.429(7) . ? C2E C3E 1.401(8) . ? C2E C7E 1.475(7) . ? C3E C4E 1.387(9) . ? C4E C5E 1.410(12) . ? C5E C6E 1.357(10) . ? C8E C9E 1.491(8) . ? C9E C10E 1.559(11) . ? C9E C13E 1.566(11) . ? C10E C11E 1.573(14) . ? C11E C12E 1.463(16) . ? C12E C13E 1.493(14) . ? Ga6 O1F 1.921(4) . ? Ga6 O3F 1.979(4) . ? Ga6 N1F 1.989(4) . ? Ga6 O4F 2.112(4) . ? O1F C1F 1.321(7) . ? O2F C7F 1.296(6) . ? O2F Ga7 1.949(3) . ? O3F C8F 1.287(6) . ? O4F C14F 1.395(9) . ? N1F C7F 1.293(6) . ? N1F N2F 1.420(5) . ? N2F C8F 1.302(7) . ? N2F Ga7 2.043(4) . ? C1F C6F 1.400(8) . ? C1F C2F 1.400(7) . ? C2F C3F 1.383(8) . ? C2F C7F 1.501(6) . ? C3F C4F 1.391(8) . ? C4F C5F 1.340(10) . ? C5F C6F 1.394(9) . ? C8F C9F 1.513(7) . ? C9F C13F 1.532(10) . ? C9F C10F 1.556(10) . ? C10F C11F 1.512(17) . ? C11F C12F 1.560(19) . ? C12F C13F 1.471(14) . ? C14F C15F 1.18(4) . ? Ga7 O1G 1.928(4) . ? Ga7 O3G 1.979(3) . ? Ga7 N1G 2.006(4) . ? Ga7 O4G 2.050(4) . ? O1G C1G 1.325(6) . ? O2G C7G 1.277(6) . ? O2G Ga8 1.946(3) . ? O3G C8G 1.272(6) . ? O4G C14G 1.365(9) . ? N1G C7G 1.311(6) . ? N1G N2G 1.409(5) . ? N2G C8G 1.321(5) . ? N2G Ga8 2.051(4) . ? C1G C6G 1.419(7) . ? C1G C2G 1.421(7) . ? C2G C3G 1.397(6) . ? C2G C7G 1.491(6) . ? C3G C4G 1.372(7) . ? C4G C5G 1.378(9) . ? C5G C6G 1.368(8) . ? C8G C9G 1.493(7) . ? C9G C10G 1.490(12) . ? C9G C13G 1.653(15) . ? C10G C11G 1.574(14) . ? C11G C12G 1.510(16) . ? C12G C13G 1.523(15) . ? C22G C23G 1.539(15) . ? Ga8 O5H 1.924(3) . ? Ga8 O7H 1.968(3) . ? Ga8 N1H 1.978(3) . ? Ga8 O8H 2.097(3) . ? O5H C1H 1.334(6) . ? O6H C7H 1.288(5) . ? O7H C8H 1.284(5) . ? O8H C14H 1.452(8) . ? N1H C7H 1.323(5) . ? N1H N2H 1.412(4) . ? N2H C8H 1.315(5) . ? C1H C2H 1.398(7) . ? C1H C6H 1.421(7) . ? C2H C3H 1.396(7) . ? C2H C7H 1.476(6) . ? C3H C4H 1.396(8) . ? C4H C5H 1.391(12) . ? C5H C6H 1.369(10) . ? C8H C9H 1.494(6) . ? C9H C13H 1.552(9) . ? C9H C10H 1.557(11) . ? C10H C11H 1.511(10) . ? C11H C12H 1.500(14) . ? C12H C13H 1.580(12) . ? Ga9 O1I 1.927(4) . ? Ga9 O2P 1.938(3) . ? Ga9 O3I 1.973(3) . ? Ga9 N1I 1.996(4) . ? Ga9 O4I 2.054(4) . ? Ga9 N2P 2.063(4) . ? O1I C1I 1.349(8) . ? O2I C7I 1.279(7) . ? O2I Ga10 1.941(4) . ? O3I C8I 1.279(6) . ? O4I C14I 1.476(10) . ? O4I C24I 1.510(19) . ? N1I C7I 1.315(7) . ? N1I N2I 1.398(5) . ? N2I C8I 1.305(6) . ? N2I Ga10 2.049(4) . ? C1I C6I 1.403(7) . ? C1I C2I 1.434(9) . ? C2I C3I 1.410(9) . ? C2I C7I 1.461(7) . ? C3I C4I 1.383(8) . ? C4I C5I 1.367(13) . ? C5I C6I 1.446(11) . ? C8I C9I 1.527(6) . ? C9I C10I 1.499(10) . ? C9I C13I 1.527(9) . ? C10I C11I 1.615(9) . ? C11I C12I 1.513(11) . ? C12I C13I 1.555(8) . ? Ga10 O1J 1.906(4) . ? Ga10 N1J 1.976(4) . ? Ga10 O3J 1.982(3) . ? Ga10 O4J 2.083(4) . ? O1J C1J 1.342(6) . ? O2J C7J 1.301(6) . ? O2J Ga11 1.931(3) . ? O3J C8J 1.264(6) . ? O4J C14J 1.488(7) . ? N1J C7J 1.319(6) . ? N1J N2J 1.417(5) . ? N2J C8J 1.330(6) . ? N2J Ga11 2.052(4) . ? C1J C6J 1.405(8) . ? C1J C2J 1.425(7) . ? C2J C3J 1.407(7) . ? C2J C7J 1.455(7) . ? C3J C4J 1.390(8) . ? C4J C5J 1.375(9) . ? C5J C6J 1.379(8) . ? C8J C19J 1.521(13) . ? C8J C9J 1.551(10) . ? C9J C10J 1.526(13) . ? C9J C13J 1.568(11) . ? C10J C11J 1.524(12) . ? C11J C12J 1.518(15) . ? C12J C13J 1.500(14) . ? C19J C23J 1.547(15) . ? C19J C20J 1.584(15) . ? C22J C23J 1.552(17) . ? Ga11 O1K 1.917(4) . ? Ga11 O3K 1.954(3) . ? Ga11 N1K 1.991(4) . ? Ga11 O4K 2.069(4) . ? O1K C1K 1.364(7) . ? O2K C7K 1.273(7) . ? O2K Ga12 1.929(4) . ? O3K C8K 1.296(6) . ? O4K C14K 1.464(9) . ? O4K C24K 1.53(3) . ? N1K C7K 1.334(6) . ? N1K N2K 1.395(6) . ? N2K C8K 1.325(5) . ? N2K Ga12 2.047(4) . ? C1K C2K 1.386(9) . ? C1K C6K 1.415(9) . ? C2K C3K 1.399(7) . ? C2K C7K 1.454(7) . ? C3K C4K 1.379(9) . ? C4K C5K 1.356(14) . ? C5K C6K 1.405(12) . ? C8K C9K 1.481(7) . ? C9K C10K 1.504(7) . ? C9K C13K 1.603(8) . ? C10K C11K 1.554(7) . ? C11K C12K 1.509(9) . ? C12K C13K 1.537(8) . ? Ga12 O1L 1.926(4) . ? Ga12 O3L 1.973(4) . ? Ga12 N1L 1.979(5) . ? Ga12 O4L 2.068(4) . ? O1L C1L 1.325(8) . ? O2L C7L 1.314(9) . ? O2L Ga13 1.901(6) . ? O3L C8L 1.297(7) . ? O4L C24L 1.41(3) . ? O4L C14L 1.430(15) . ? N1L C7L 1.319(7) . ? N1L N2L 1.401(7) . ? N2L C8L 1.325(7) . ? N2L Ga13 2.032(5) . ? C1L C6L 1.409(10) . ? C1L C2L 1.415(11) . ? C2L C3L 1.433(10) . ? C2L C7L 1.441(10) . ? C3L C4L 1.364(16) . ? C4L C5L 1.383(19) . ? C5L C6L 1.344(14) . ? C8L C9L 1.479(9) . ? C9L C10L 1.527(13) . ? C9L C13L 1.527(13) . ? C10L C11L 1.489(14) . ? C11L C12L 1.487(16) . ? C12L C13L 1.568(12) . ? C24L C25L 1.56(2) . ? Ga13 O1M 1.920(5) . ? Ga13 N1M 1.988(7) . ? Ga13 O3M 2.000(4) . ? Ga13 O4M 2.098(6) . ? O1M C1M 1.336(12) . ? O2M C7M 1.268(10) . ? O2M Ga14 1.954(5) . ? O3M C8M 1.291(8) . ? O4M C14M 1.476(15) . ? N1M C7M 1.284(11) . ? N1M N2M 1.397(6) . ? N2M C8M 1.310(9) . ? N2M Ga14 2.068(6) . ? C1M C2M 1.389(12) . ? C1M C6M 1.419(9) . ? C2M C3M 1.408(14) . ? C2M C7M 1.487(8) . ? C3M C4M 1.409(12) . ? C4M C5M 1.423(19) . ? C5M C6M 1.319(17) . ? C8M C9M 1.516(8) . ? C9M C10M 1.527(9) . ? C9M C13M 1.564(9) . ? C10M C11M 1.528(8) . ? C11M C12M 1.563(9) . ? C12M C13M 1.493(8) . ? C14M C15M 1.56(2) . ? Ga14 O1N 1.939(7) . ? Ga14 O3N 1.974(5) . ? Ga14 N1N 1.996(5) . ? Ga14 O4N 2.080(7) . ? O1N C1N 1.359(10) . ? O2N C7N 1.274(8) . ? O2N Ga15 1.939(5) . ? O3N C8N 1.286(7) . ? O4N C14N 1.42(3) . ? O4N C24N 1.46(2) . ? N1N C7N 1.319(8) . ? N1N N2N 1.416(8) . ? N2N C8N 1.305(8) . ? N2N Ga15 2.074(4) . ? C1N C6N 1.401(14) . ? C1N C2N 1.416(11) . ? C2N C3N 1.412(10) . ? C2N C7N 1.442(10) . ? C3N C4N 1.377(12) . ? C4N C5N 1.431(14) . ? C5N C6N 1.363(13) . ? C8N C9N 1.458(11) . ? C9N C10N 1.535(12) . ? C9N C13N 1.577(11) . ? C10N C11N 1.565(12) . ? C11N C12N 1.501(15) . ? C12N C13N 1.505(15) . ? Ga15 O1O 1.934(4) . ? Ga15 O3O 1.975(3) . ? Ga15 N1O 1.988(5) . ? Ga15 O4O 2.083(4) . ? O1O C1O 1.347(9) . ? O2O C7O 1.257(8) . ? O2O Ga16 1.947(4) . ? O3O C8O 1.270(7) . ? O4O C14O 1.404(10) . ? N1O C7O 1.315(7) . ? N1O N2O 1.423(5) . ? N2O C8O 1.320(7) . ? N2O Ga16 2.051(4) . ? C1O C6O 1.412(9) . ? C1O C2O 1.416(11) . ? C2O C3O 1.373(11) . ? C2O C7O 1.483(8) . ? C3O C4O 1.402(12) . ? C4O C5O 1.35(2) . ? C5O C6O 1.418(16) . ? C8O C9O 1.507(8) . ? C8O C19O 1.52(3) . ? C9O C10O 1.555(8) . ? C9O C13O 1.573(10) . ? C10O C11O 1.538(9) . ? C11O C12O 1.502(12) . ? C12O C13O 1.537(10) . ? C19O C23O 1.543(18) . ? C19O C20O 1.580(17) . ? C22O C23O 1.557(19) . ? C14O C15O 1.46(3) . ? Ga16 O1P 1.912(3) . ? Ga16 N1P 1.966(4) . ? Ga16 O3P 1.975(3) . ? Ga16 O4P 2.095(4) . ? O1P C1P 1.337(6) . ? O2P C7P 1.270(7) . ? O3P C8P 1.276(7) . ? O4P C16P 1.437(15) . ? O4P C14P 1.505(18) . ? N1P C7P 1.342(5) . ? N1P N2P 1.410(6) . ? N2P C8P 1.330(6) . ? C1P C2P 1.402(8) . ? C1P C6P 1.403(7) . ? C2P C3P 1.408(7) . ? C2P C7P 1.474(7) . ? C3P C4P 1.352(8) . ? C4P C5P 1.364(11) . ? C5P C6P 1.376(9) . ? C8P C9P 1.486(8) . ? C9P C10P 1.515(9) . ? C9P C13P 1.701(12) . ? C10P C11P 1.548(11) . ? C11P C12P 1.525(13) . ? C12P C13P 1.511(12) . ? C22P C23P 1.515(18) . ? C14P C15P 1.475(19) . ? O1S C1S 1.421(8) . ? C1S C2S 1.608(16) . ? O21S C31S 1.413(16) . ? C31S C41S 1.30(3) . ? O3S C5S 1.417(8) . ? C5S C6S 1.72(4) . ? O4S C7S 1.440(10) . ? C7S C8S 1.29(2) . ? O5S C9S 1.455(9) . ? C9S C10S 1.18(5) . ? O6S C11S 1.42(3) . ? O61S C21S 1.50(3) . ? O7S C12S 1.471(18) . ? C12S C13S 1.374(18) . ? O1T C1T 1.426(8) . ? O2T C2T 1.462(13) . ? O3T C3T 1.362(9) . ? O4T C4T 1.381(12) . ? O5T C5T 1.351(11) . ? O6T C6T 1.448(11) . ? O7T C7T 1.470(10) . ? O8T C8T 1.565(15) . ? O9T C9T 1.43(2) . ? O10T C10T 1.45(3) . ? O11T C11T 1.613(19) . ? 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 O1A Ga1 O6H 96.35(14) . . ? O1A Ga1 O3A 169.44(13) . . ? O6H Ga1 O3A 93.79(12) . . ? O1A Ga1 N1A 90.36(13) . . ? O6H Ga1 N1A 169.36(13) . . ? O3A Ga1 N1A 79.18(12) . . ? O1A Ga1 N2H 91.84(14) . . ? O6H Ga1 N2H 79.71(13) . . ? O3A Ga1 N2H 92.86(13) . . ? N1A Ga1 N2H 108.40(13) . . ? O1A Ga1 O4A 89.24(15) . . ? O6H Ga1 O4A 83.94(13) . . ? O3A Ga1 O4A 88.92(14) . . ? N1A Ga1 O4A 87.92(14) . . ? N2H Ga1 O4A 163.63(13) . . ? C1A O1A Ga1 127.7(3) . . ? C7A O2A Ga2 114.7(2) . . ? C8A O3A Ga1 112.8(2) . . ? C14A O4A C16A 38.7(10) . . ? C14A O4A Ga1 126.7(7) . . ? C16A O4A Ga1 123.6(8) . . ? C7A N1A N2A 113.2(3) . . ? C7A N1A Ga1 129.7(3) . . ? N2A N1A Ga1 113.7(2) . . ? C8A N2A N1A 111.4(3) . . ? C8A N2A Ga2 136.4(3) . . ? N1A N2A Ga2 111.0(2) . . ? O1A C1A C6A 116.4(4) . . ? O1A C1A C2A 124.9(4) . . ? C6A C1A C2A 118.6(4) . . ? C3A C2A C1A 118.0(4) . . ? C3A C2A C7A 117.7(4) . . ? C1A C2A C7A 124.1(4) . . ? C4A C3A C2A 122.5(5) . . ? C3A C4A C5A 119.2(5) . . ? C6A C5A C4A 120.6(4) . . ? C5A C6A C1A 121.0(5) . . ? O2A C7A N1A 121.2(3) . . ? O2A C7A C2A 118.5(3) . . ? N1A C7A C2A 120.2(4) . . ? O3A C8A N2A 122.4(4) . . ? O3A C8A C9A 118.3(3) . . ? N2A C8A C9A 119.2(4) . . ? C8A C9A C13A 111.9(5) . . ? C8A C9A C10A 112.4(5) . . ? C13A C9A C10A 106.0(6) . . ? C11A C10A C9A 109.5(8) . . ? C12A C11A C10A 102.3(9) . . ? C13A C12A C11A 109.9(9) . . ? C12A C13A C9A 103.7(8) . . ? C15A C14A O4A 124(2) . . ? O1B Ga2 O2A 96.44(14) . . ? O1B Ga2 O3B 169.48(13) . . ? O2A Ga2 O3B 93.22(13) . . ? O1B Ga2 N1B 90.77(14) . . ? O2A Ga2 N1B 169.34(14) . . ? O3B Ga2 N1B 79.10(13) . . ? O1B Ga2 N2A 91.77(15) . . ? O2A Ga2 N2A 79.34(13) . . ? O3B Ga2 N2A 94.09(14) . . ? N1B Ga2 N2A 108.35(14) . . ? O1B Ga2 O4B 89.5(2) . . ? O2A Ga2 O4B 84.04(14) . . ? O3B Ga2 O4B 87.39(18) . . ? N1B Ga2 O4B 88.20(15) . . ? N2A Ga2 O4B 163.37(14) . . ? C1B O1B Ga2 127.8(3) . . ? C7B O2B Ga3 114.3(3) . . ? C8B O3B Ga2 113.2(3) . . ? C24B O4B C14B 49.0(8) . . ? C24B O4B Ga2 133.1(6) . . ? C14B O4B Ga2 123.1(6) . . ? C7B N1B N2B 113.4(3) . . ? C7B N1B Ga2 129.3(3) . . ? N2B N1B Ga2 113.9(2) . . ? C8B N2B N1B 110.9(3) . . ? C8B N2B Ga3 138.5(3) . . ? N1B N2B Ga3 110.3(2) . . ? O1B C1B C6B 117.4(5) . . ? O1B C1B C2B 124.5(4) . . ? C6B C1B C2B 118.1(5) . . ? C3B C2B C1B 119.1(4) . . ? C3B C2B C7B 117.1(4) . . ? C1B C2B C7B 123.8(4) . . ? C4B C3B C2B 121.3(6) . . ? C3B C4B C5B 119.5(6) . . ? C6B C5B C4B 120.0(5) . . ? C5B C6B C1B 121.9(5) . . ? O2B C7B N1B 121.6(4) . . ? O2B C7B C2B 119.0(4) . . ? N1B C7B C2B 119.3(4) . . ? O3B C8B N2B 122.2(4) . . ? O3B C8B C9B 119.8(5) . . ? N2B C8B C9B 117.7(5) . . ? O3B C8B C19B 119.2(12) . . ? N2B C8B C19B 118.5(12) . . ? C9B C8B C19B 8.1(12) . . ? C8B C9B C10B 115.2(9) . . ? C8B C9B C13B 112.4(10) . . ? C10B C9B C13B 99.7(7) . . ? C9B C10B C11B 104.6(8) . . ? C12B C11B C10B 106.8(6) . . ? C11B C12B C13B 104.9(7) . . ? C9B C13B C12B 101.8(9) . . ? C8B C19B C23B 111(2) . . ? C8B C19B C20B 110(2) . . ? C23B C19B C20B 102.5(14) . . ? C22B C23B C19B 108.4(13) . . ? O1C Ga3 O2B 99.06(16) . . ? O1C Ga3 O3C 168.67(14) . . ? O2B Ga3 O3C 91.47(15) . . ? O1C Ga3 N1C 89.92(15) . . ? O2B Ga3 N1C 168.21(14) . . ? O3C Ga3 N1C 79.10(14) . . ? O1C Ga3 N2B 91.02(14) . . ? O2B Ga3 N2B 79.59(13) . . ? O3C Ga3 N2B 94.99(14) . . ? N1C Ga3 N2B 108.05(14) . . ? O1C Ga3 O4C 88.98(17) . . ? O2B Ga3 O4C 83.80(14) . . ? O3C Ga3 O4C 88.03(17) . . ? N1C Ga3 O4C 88.77(15) . . ? N2B Ga3 O4C 163.18(15) . . ? C1C O1C Ga3 128.9(3) . . ? C7C O2C Ga4 115.6(3) . . ? C8C O3C Ga3 112.9(3) . . ? C24C O4C C14C 35.2(17) . . ? C24C O4C Ga3 134.7(9) . . ? C14C O4C Ga3 121.4(7) . . ? C7C N1C N2C 113.9(4) . . ? C7C N1C Ga3 130.0(3) . . ? N2C N1C Ga3 113.4(2) . . ? C8C N2C N1C 110.9(4) . . ? C8C N2C Ga4 137.6(3) . . ? N1C N2C Ga4 110.3(2) . . ? O1C C1C C6C 117.0(5) . . ? O1C C1C C2C 125.0(4) . . ? C6C C1C C2C 118.0(5) . . ? C3C C2C C1C 118.9(5) . . ? C3C C2C C7C 116.9(5) . . ? C1C C2C C7C 124.2(4) . . ? C2C C3C C4C 121.6(6) . . ? C5C C4C C3C 119.0(6) . . ? C4C C5C C6C 120.1(6) . . ? C5C C6C C1C 122.4(6) . . ? O2C C7C N1C 120.4(4) . . ? O2C C7C C2C 118.9(4) . . ? N1C C7C C2C 120.7(4) . . ? O3C C8C N2C 122.6(4) . . ? O3C C8C C9C 118.8(4) . . ? N2C C8C C9C 118.5(5) . . ? C8C C9C C13C 110.0(6) . . ? C8C C9C C10C 114.3(6) . . ? C13C C9C C10C 111.6(7) . . ? C11C C10C C9C 99.5(9) . . ? C12C C11C C10C 109.0(9) . . ? C13C C12C C11C 111.5(11) . . ? C12C C13C C9C 99.3(8) . . ? O1D Ga4 O2C 96.03(17) . . ? O1D Ga4 O3D 168.24(17) . . ? O2C Ga4 O3D 95.31(15) . . ? O1D Ga4 N1D 89.78(17) . . ? O2C Ga4 N1D 171.16(16) . . ? O3D Ga4 N1D 78.59(16) . . ? O1D Ga4 O4D 91.74(19) . . ? O2C Ga4 O4D 82.13(18) . . ? O3D Ga4 O4D 86.74(17) . . ? N1D Ga4 O4D 91.06(19) . . ? O1D Ga4 N2C 91.64(16) . . ? O2C Ga4 N2C 79.51(14) . . ? O3D Ga4 N2C 93.48(15) . . ? N1D Ga4 N2C 107.05(16) . . ? O4D Ga4 N2C 161.58(18) . . ? C1D O1D Ga4 130.5(4) . . ? C7D O2D Ga5 114.4(3) . . ? C8D O3D Ga4 113.6(3) . . ? C14D O4D Ga4 123.9(5) . . ? C7D N1D N2D 114.8(4) . . ? C7D N1D Ga4 131.1(4) . . ? N2D N1D Ga4 113.6(3) . . ? C8D N2D N1D 111.8(4) . . ? C8D N2D Ga5 138.5(4) . . ? N1D N2D Ga5 109.0(3) . . ? O1D C1D C6D 117.9(5) . . ? O1D C1D C2D 123.9(5) . . ? C6D C1D C2D 118.2(5) . . ? C3D C2D C1D 119.6(5) . . ? C3D C2D C7D 115.8(6) . . ? C1D C2D C7D 124.5(5) . . ? C4D C3D C2D 120.6(7) . . ? C5D C4D C3D 120.4(6) . . ? C4D C5D C6D 118.8(6) . . ? C1D C6D C5D 122.4(6) . . ? O2D C7D N1D 122.0(5) . . ? O2D C7D C2D 118.2(5) . . ? N1D C7D C2D 119.7(5) . . ? O3D C8D N2D 122.4(5) . . ? O3D C8D C9D 118.5(4) . . ? N2D C8D C9D 119.1(5) . . ? C8D C9D C10D 113.8(5) . . ? C8D C9D C13D 111.1(5) . . ? C10D C9D C13D 104.7(6) . . ? C11D C10D C9D 105.6(7) . . ? C12D C11D C10D 107.0(7) . . ? C11D C12D C13D 102.5(7) . . ? C12D C13D C9D 103.4(7) . . ? O4D C14D C15D 112.0(15) . . ? O1E Ga5 O2D 96.48(17) . . ? O1E Ga5 O3E 167.45(16) . . ? O2D Ga5 O3E 95.61(16) . . ? O1E Ga5 N1E 89.16(16) . . ? O2D Ga5 N1E 169.85(17) . . ? O3E Ga5 N1E 78.39(16) . . ? O1E Ga5 N2D 90.78(17) . . ? O2D Ga5 N2D 79.79(16) . . ? O3E Ga5 N2D 94.65(16) . . ? N1E Ga5 N2D 108.66(17) . . ? O1E Ga5 O4E 90.41(19) . . ? O2D Ga5 O4E 83.47(18) . . ? O3E Ga5 O4E 87.65(18) . . ? N1E Ga5 O4E 88.07(19) . . ? N2D Ga5 O4E 163.24(19) . . ? C1E O1E Ga5 127.3(3) . . ? C7E O2E Ga6 115.0(3) . . ? C8E O3E Ga5 113.6(3) . . ? C14E O4E Ga5 127.6(6) . . ? C7E N1E N2E 112.2(4) . . ? C7E N1E Ga5 129.4(3) . . ? N2E N1E Ga5 114.3(3) . . ? C8E N2E N1E 110.7(5) . . ? C8E N2E Ga6 136.8(4) . . ? N1E N2E Ga6 111.2(3) . . ? O1E C1E C2E 125.0(5) . . ? O1E C1E C6E 115.0(5) . . ? C2E C1E C6E 119.9(5) . . ? C1E C2E C3E 119.5(5) . . ? C1E C2E C7E 124.2(5) . . ? C3E C2E C7E 116.2(5) . . ? C4E C3E C2E 120.5(7) . . ? C3E C4E C5E 119.4(7) . . ? C6E C5E C4E 120.5(6) . . ? C5E C6E C1E 119.8(6) . . ? O2E C7E N1E 121.8(4) . . ? O2E C7E C2E 117.6(4) . . ? N1E C7E C2E 120.5(5) . . ? O3E C8E N2E 122.6(5) . . ? O3E C8E C9E 119.4(5) . . ? N2E C8E C9E 117.8(5) . . ? C8E C9E C10E 114.3(6) . . ? C8E C9E C13E 108.7(6) . . ? C10E C9E C13E 107.2(7) . . ? C9E C10E C11E 98.8(9) . . ? C12E C11E C10E 108.7(10) . . ? C11E C12E C13E 109.2(10) . . ? C12E C13E C9E 104.8(9) . . ? O1F Ga6 O2E 97.02(17) . . ? O1F Ga6 O3F 168.73(15) . . ? O2E Ga6 O3F 94.06(16) . . ? O1F Ga6 N1F 89.35(16) . . ? O2E Ga6 N1F 167.89(17) . . ? O3F Ga6 N1F 79.38(16) . . ? O1F Ga6 N2E 90.41(17) . . ? O2E Ga6 N2E 79.04(16) . . ? O3F Ga6 N2E 93.71(17) . . ? N1F Ga6 N2E 111.33(16) . . ? O1F Ga6 O4F 89.82(18) . . ? O2E Ga6 O4F 83.33(16) . . ? O3F Ga6 O4F 89.43(18) . . ? N1F Ga6 O4F 86.41(17) . . ? N2E Ga6 O4F 162.26(15) . . ? C1F O1F Ga6 128.9(3) . . ? C7F O2F Ga7 113.4(3) . . ? C8F O3F Ga6 112.3(3) . . ? C14F O4F Ga6 128.3(5) . . ? C7F N1F N2F 112.6(4) . . ? C7F N1F Ga6 129.6(3) . . ? N2F N1F Ga6 113.4(3) . . ? C8F N2F N1F 110.7(4) . . ? C8F N2F Ga7 138.1(3) . . ? N1F N2F Ga7 110.2(3) . . ? O1F C1F C6F 117.5(5) . . ? O1F C1F C2F 125.2(5) . . ? C6F C1F C2F 117.3(5) . . ? C3F C2F C1F 120.9(5) . . ? C3F C2F C7F 116.0(5) . . ? C1F C2F C7F 123.1(5) . . ? C2F C3F C4F 120.5(6) . . ? C5F C4F C3F 119.2(6) . . ? C4F C5F C6F 121.8(6) . . ? C5F C6F C1F 120.4(6) . . ? N1F C7F O2F 122.9(4) . . ? N1F C7F C2F 120.0(4) . . ? O2F C7F C2F 117.1(4) . . ? O3F C8F N2F 123.8(5) . . ? O3F C8F C9F 118.1(5) . . ? N2F C8F C9F 118.1(5) . . ? C8F C9F C13F 112.4(6) . . ? C8F C9F C10F 111.4(6) . . ? C13F C9F C10F 109.2(7) . . ? C11F C10F C9F 104.1(12) . . ? C10F C11F C12F 104.2(12) . . ? C13F C12F C11F 106.3(15) . . ? C12F C13F C9F 102.3(10) . . ? C15F C14F O4F 118(3) . . ? O1G Ga7 O2F 98.22(16) . . ? O1G Ga7 O3G 168.70(14) . . ? O2F Ga7 O3G 93.05(15) . . ? O1G Ga7 N1G 89.71(15) . . ? O2F Ga7 N1G 168.26(14) . . ? O3G Ga7 N1G 79.03(14) . . ? O1G Ga7 N2F 90.08(17) . . ? O2F Ga7 N2F 79.55(15) . . ? O3G Ga7 N2F 92.75(16) . . ? N1G Ga7 N2F 109.23(16) . . ? O1G Ga7 O4G 90.70(18) . . ? O2F Ga7 O4G 83.83(15) . . ? O3G Ga7 O4G 89.72(17) . . ? N1G Ga7 O4G 87.45(16) . . ? N2F Ga7 O4G 163.30(16) . . ? C1G O1G Ga7 128.8(3) . . ? C7G O2G Ga8 114.7(3) . . ? C8G O3G Ga7 113.1(3) . . ? C14G O4G Ga7 127.5(5) . . ? C7G N1G N2G 113.6(4) . . ? C7G N1G Ga7 130.8(3) . . ? N2G N1G Ga7 113.2(2) . . ? C8G N2G N1G 110.9(4) . . ? C8G N2G Ga8 138.4(3) . . ? N1G N2G Ga8 110.1(2) . . ? O1G C1G C6G 117.0(5) . . ? O1G C1G C2G 126.2(4) . . ? C6G C1G C2G 116.8(4) . . ? C3G C2G C1G 119.9(4) . . ? C3G C2G C7G 117.0(4) . . ? C1G C2G C7G 123.1(4) . . ? C4G C3G C2G 121.4(5) . . ? C3G C4G C5G 119.4(5) . . ? C6G C5G C4G 121.1(5) . . ? C5G C6G C1G 121.4(5) . . ? O2G C7G N1G 121.8(4) . . ? O2G C7G C2G 118.5(4) . . ? N1G C7G C2G 119.7(4) . . ? O3G C8G N2G 123.3(4) . . ? O3G C8G C9G 118.5(4) . . ? N2G C8G C9G 118.1(4) . . ? C10G C9G C8G 118.0(7) . . ? C10G C9G C13G 101.6(8) . . ? C8G C9G C13G 105.0(7) . . ? C9G C10G C11G 103.5(10) . . ? C12G C11G C10G 113.4(9) . . ? C11G C12G C13G 98.8(10) . . ? C12G C13G C9G 105.2(13) . . ? O5H Ga8 O2G 96.64(14) . . ? O5H Ga8 O7H 168.71(14) . . ? O2G Ga8 O7H 93.82(13) . . ? O5H Ga8 N1H 89.91(14) . . ? O2G Ga8 N1H 170.19(13) . . ? O7H Ga8 N1H 79.18(13) . . ? O5H Ga8 N2G 91.76(15) . . ? O2G Ga8 N2G 79.48(13) . . ? O7H Ga8 N2G 94.30(14) . . ? N1H Ga8 N2G 107.70(14) . . ? O5H Ga8 O8H 89.21(15) . . ? O2G Ga8 O8H 84.38(13) . . ? O7H Ga8 O8H 87.61(14) . . ? N1H Ga8 O8H 88.43(14) . . ? N2G Ga8 O8H 163.84(14) . . ? C1H O5H Ga8 128.0(3) . . ? C7H O6H Ga1 115.1(2) . . ? C8H O7H Ga8 113.6(3) . . ? C14H O8H Ga8 122.7(3) . . ? C7H N1H N2H 113.0(3) . . ? C7H N1H Ga8 131.4(3) . . ? N2H N1H Ga8 113.8(2) . . ? C8H N2H N1H 111.1(3) . . ? C8H N2H Ga1 137.7(3) . . ? N1H N2H Ga1 110.3(2) . . ? O5H C1H C2H 126.6(4) . . ? O5H C1H C6H 115.7(5) . . ? C2H C1H C6H 117.7(5) . . ? C3H C2H C1H 121.1(4) . . ? C3H C2H C7H 115.5(4) . . ? C1H C2H C7H 123.3(4) . . ? C4H C3H C2H 119.7(6) . . ? C5H C4H C3H 119.8(6) . . ? C6H C5H C4H 120.6(5) . . ? C5H C6H C1H 121.0(6) . . ? O6H C7H N1H 121.8(4) . . ? O6H C7H C2H 118.4(4) . . ? N1H C7H C2H 119.7(4) . . ? O7H C8H N2H 122.0(4) . . ? O7H C8H C9H 118.7(4) . . ? N2H C8H C9H 119.1(4) . . ? C8H C9H C13H 113.5(5) . . ? C8H C9H C10H 110.6(5) . . ? C13H C9H C10H 106.2(6) . . ? C11H C10H C9H 107.6(9) . . ? C12H C11H C10H 100.9(8) . . ? C11H C12H C13H 115.4(7) . . ? C9H C13H C12H 98.9(8) . . ? O1I Ga9 O2P 96.58(16) . . ? O1I Ga9 O3I 168.46(16) . . ? O2P Ga9 O3I 94.95(14) . . ? O1I Ga9 N1I 89.99(17) . . ? O2P Ga9 N1I 168.07(14) . . ? O3I Ga9 N1I 78.58(14) . . ? O1I Ga9 O4I 91.18(18) . . ? O2P Ga9 O4I 82.76(16) . . ? O3I Ga9 O4I 89.82(17) . . ? N1I Ga9 O4I 87.18(17) . . ? O1I Ga9 N2P 89.18(18) . . ? O2P Ga9 N2P 78.83(14) . . ? O3I Ga9 N2P 93.51(16) . . ? N1I Ga9 N2P 111.31(15) . . ? O4I Ga9 N2P 161.51(16) . . ? C1I O1I Ga9 128.5(4) . . ? C7I O2I Ga10 115.5(3) . . ? C8I O3I Ga9 113.5(3) . . ? C14I O4I C24I 79.9(13) . . ? C14I O4I Ga9 122.2(5) . . ? C24I O4I Ga9 123.0(11) . . ? C7I N1I N2I 113.7(4) . . ? C7I N1I Ga9 129.9(3) . . ? N2I N1I Ga9 113.7(3) . . ? C8I N2I N1I 111.4(4) . . ? C8I N2I Ga10 137.8(3) . . ? N1I N2I Ga10 110.5(3) . . ? O1I C1I C6I 116.4(6) . . ? O1I C1I C2I 124.4(4) . . ? C6I C1I C2I 119.2(6) . . ? C3I C2I C1I 119.1(5) . . ? C3I C2I C7I 116.9(6) . . ? C1I C2I C7I 123.9(5) . . ? C4I C3I C2I 122.2(8) . . ? C5I C4I C3I 118.7(7) . . ? C4I C5I C6I 122.3(6) . . ? C1I C6I C5I 118.4(7) . . ? O2I C7I N1I 120.8(4) . . ? O2I C7I C2I 118.3(5) . . ? N1I C7I C2I 120.9(5) . . ? O3I C8I N2I 122.6(4) . . ? O3I C8I C9I 118.5(4) . . ? N2I C8I C9I 119.0(4) . . ? C10I C9I C13I 105.4(5) . . ? C10I C9I C8I 115.4(5) . . ? C13I C9I C8I 110.7(5) . . ? C9I C10I C11I 105.8(5) . . ? C12I C11I C10I 102.1(6) . . ? C11I C12I C13I 101.4(6) . . ? C9I C13I C12I 100.9(6) . . ? O1J Ga10 O2I 96.67(17) . . ? O1J Ga10 N1J 89.87(15) . . ? O2I Ga10 N1J 169.53(15) . . ? O1J Ga10 O3J 168.77(15) . . ? O2I Ga10 O3J 94.00(16) . . ? N1J Ga10 O3J 79.07(14) . . ? O1J Ga10 N2I 93.63(17) . . ? O2I Ga10 N2I 78.99(16) . . ? N1J Ga10 N2I 108.83(15) . . ? O3J Ga10 N2I 91.83(16) . . ? O1J Ga10 O4J 90.61(18) . . ? O2I Ga10 O4J 82.90(16) . . ? N1J Ga10 O4J 88.89(15) . . ? O3J Ga10 O4J 87.23(17) . . ? N2I Ga10 O4J 161.76(15) . . ? C1J O1J Ga10 128.7(3) . . ? C7J O2J Ga11 115.1(3) . . ? C8J O3J Ga10 113.8(3) . . ? C14J O4J Ga10 122.7(4) . . ? C7J N1J N2J 113.0(4) . . ? C7J N1J Ga10 130.4(3) . . ? N2J N1J Ga10 114.1(3) . . ? C8J N2J N1J 110.5(4) . . ? C8J N2J Ga11 137.4(3) . . ? N1J N2J Ga11 110.7(3) . . ? O1J C1J C6J 117.9(5) . . ? O1J C1J C2J 124.7(5) . . ? C6J C1J C2J 117.4(5) . . ? C3J C2J C1J 119.0(5) . . ? C3J C2J C7J 117.7(5) . . ? C1J C2J C7J 123.3(4) . . ? C4J C3J C2J 121.6(6) . . ? C5J C4J C3J 119.2(5) . . ? C4J C5J C6J 120.4(5) . . ? C5J C6J C1J 122.3(5) . . ? O2J C7J N1J 121.3(4) . . ? O2J C7J C2J 117.8(4) . . ? N1J C7J C2J 120.8(4) . . ? O3J C8J N2J 122.4(5) . . ? O3J C8J C19J 117.7(6) . . ? N2J C8J C19J 115.5(6) . . ? O3J C8J C9J 119.4(5) . . ? N2J C8J C9J 117.3(5) . . ? C19J C8J C9J 30.4(5) . . ? C10J C9J C8J 106.3(8) . . ? C10J C9J C13J 106.7(8) . . ? C8J C9J C13J 114.3(7) . . ? C11J C10J C9J 105.2(9) . . ? C12J C11J C10J 108.4(9) . . ? C13J C12J C11J 107.5(8) . . ? C12J C13J C9J 107.3(9) . . ? C8J C19J C23J 113.9(11) . . ? C8J C19J C20J 103.4(9) . . ? C23J C19J C20J 106.7(11) . . ? C19J C23J C22J 100.9(12) . . ? O1K Ga11 O2J 97.43(17) . . ? O1K Ga11 O3K 168.80(16) . . ? O2J Ga11 O3K 93.37(13) . . ? O1K Ga11 N1K 89.14(17) . . ? O2J Ga11 N1K 169.31(14) . . ? O3K Ga11 N1K 79.74(14) . . ? O1K Ga11 N2J 90.22(18) . . ? O2J Ga11 N2J 79.80(15) . . ? O3K Ga11 N2J 94.60(17) . . ? N1K Ga11 N2J 108.72(16) . . ? O1K Ga11 O4K 89.99(17) . . ? O2J Ga11 O4K 83.50(14) . . ? O3K Ga11 O4K 88.30(16) . . ? N1K Ga11 O4K 88.09(15) . . ? N2J Ga11 O4K 163.19(16) . . ? C1K O1K Ga11 126.6(4) . . ? C7K O2K Ga12 115.3(3) . . ? C8K O3K Ga11 112.7(3) . . ? C14K O4K C24K 63.9(12) . . ? C14K O4K Ga11 122.8(4) . . ? C24K O4K Ga11 121.8(11) . . ? C7K N1K N2K 111.8(4) . . ? C7K N1K Ga11 130.8(4) . . ? N2K N1K Ga11 113.5(2) . . ? C8K N2K N1K 111.1(4) . . ? C8K N2K Ga12 136.7(3) . . ? N1K N2K Ga12 111.3(2) . . ? O1K C1K C2K 128.0(5) . . ? O1K C1K C6K 114.9(6) . . ? C2K C1K C6K 117.0(6) . . ? C1K C2K C3K 121.9(5) . . ? C1K C2K C7K 122.3(5) . . ? C3K C2K C7K 115.8(6) . . ? C4K C3K C2K 120.4(7) . . ? C5K C4K C3K 118.8(6) . . ? C4K C5K C6K 122.2(7) . . ? C5K C6K C1K 119.6(8) . . ? O2K C7K N1K 121.8(4) . . ? O2K C7K C2K 117.8(4) . . ? N1K C7K C2K 120.4(5) . . ? O3K C8K N2K 122.3(4) . . ? O3K C8K C9K 118.8(4) . . ? N2K C8K C9K 118.7(4) . . ? C8K C9K C10K 115.2(4) . . ? C8K C9K C13K 109.8(4) . . ? C10K C9K C13K 101.0(4) . . ? C9K C10K C11K 103.5(5) . . ? C12K C11K C10K 107.3(4) . . ? C11K C12K C13K 105.8(5) . . ? C12K C13K C9K 100.4(5) . . ? O1L Ga12 O2K 97.66(18) . . ? O1L Ga12 O3L 169.22(19) . . ? O2K Ga12 O3L 92.83(15) . . ? O1L Ga12 N1L 90.0(2) . . ? O2K Ga12 N1L 168.99(16) . . ? O3L Ga12 N1L 79.27(17) . . ? O1L Ga12 N2K 91.62(16) . . ? O2K Ga12 N2K 79.16(15) . . ? O3L Ga12 N2K 92.79(16) . . ? N1L Ga12 N2K 108.64(15) . . ? O1L Ga12 O4L 89.07(18) . . ? O2K Ga12 O4L 85.12(18) . . ? O3L Ga12 O4L 89.35(17) . . ? N1L Ga12 O4L 87.12(18) . . ? N2K Ga12 O4L 164.22(18) . . ? C1L O1L Ga12 129.3(5) . . ? C7L O2L Ga13 116.3(4) . . ? C8L O3L Ga12 113.3(3) . . ? C24L O4L C14L 62.3(15) . . ? C24L O4L Ga12 121.7(13) . . ? C14L O4L Ga12 126.1(9) . . ? C7L N1L N2L 114.2(5) . . ? C7L N1L Ga12 129.8(5) . . ? N2L N1L Ga12 114.5(3) . . ? C8L N2L N1L 111.1(5) . . ? C8L N2L Ga13 138.3(4) . . ? N1L N2L Ga13 110.4(3) . . ? O1L C1L C6L 116.8(7) . . ? O1L C1L C2L 123.7(6) . . ? C6L C1L C2L 119.4(7) . . ? C1L C2L C3L 116.9(7) . . ? C1L C2L C7L 125.1(6) . . ? C3L C2L C7L 118.0(8) . . ? C4L C3L C2L 122.1(11) . . ? C3L C4L C5L 118.5(10) . . ? C6L C5L C4L 122.4(10) . . ? C5L C6L C1L 120.5(10) . . ? O2L C7L N1L 118.7(6) . . ? O2L C7L C2L 120.3(6) . . ? N1L C7L C2L 121.0(7) . . ? O3L C8L N2L 121.7(5) . . ? O3L C8L C9L 118.9(5) . . ? N2L C8L C9L 119.4(5) . . ? C8L C9L C10L 112.4(7) . . ? C8L C9L C13L 113.1(8) . . ? C10L C9L C13L 105.1(8) . . ? C11L C10L C9L 107.0(10) . . ? C12L C11L C10L 108.4(11) . . ? C11L C12L C13L 102.2(9) . . ? C9L C13L C12L 103.3(10) . . ? O4L C24L C25L 122(4) . . ? O2L Ga13 O1M 94.4(3) . . ? O2L Ga13 N1M 169.6(2) . . ? O1M Ga13 N1M 90.1(2) . . ? O2L Ga13 O3M 95.8(2) . . ? O1M Ga13 O3M 169.7(3) . . ? N1M Ga13 O3M 79.56(19) . . ? O2L Ga13 N2L 80.0(2) . . ? O1M Ga13 N2L 91.7(2) . . ? N1M Ga13 N2L 109.3(2) . . ? O3M Ga13 N2L 91.80(18) . . ? O2L Ga13 O4M 81.4(3) . . ? O1M Ga13 O4M 92.2(3) . . ? N1M Ga13 O4M 89.1(3) . . ? O3M Ga13 O4M 87.6(2) . . ? N2L Ga13 O4M 161.2(3) . . ? C1M O1M Ga13 128.7(5) . . ? C7M O2M Ga14 114.9(5) . . ? C8M O3M Ga13 111.9(4) . . ? C14M O4M Ga13 121.2(8) . . ? C7M N1M N2M 114.0(6) . . ? C7M N1M Ga13 130.7(5) . . ? N2M N1M Ga13 112.9(4) . . ? C8M N2M N1M 113.0(5) . . ? C8M N2M Ga14 135.8(4) . . ? N1M N2M Ga14 110.1(4) . . ? O1M C1M C2M 124.5(6) . . ? O1M C1M C6M 115.7(8) . . ? C2M C1M C6M 119.8(9) . . ? C1M C2M C3M 119.6(7) . . ? C1M C2M C7M 124.9(8) . . ? C3M C2M C7M 115.5(8) . . ? C2M C3M C4M 119.7(11) . . ? C3M C4M C5M 118.4(11) . . ? C6M C5M C4M 121.7(8) . . ? C5M C6M C1M 120.7(10) . . ? O2M C7M N1M 122.5(6) . . ? O2M C7M C2M 118.2(7) . . ? N1M C7M C2M 119.3(7) . . ? O3M C8M N2M 122.2(5) . . ? O3M C8M C9M 117.3(6) . . ? N2M C8M C9M 120.5(6) . . ? C8M C9M C10M 111.2(6) . . ? C8M C9M C13M 114.2(5) . . ? C10M C9M C13M 104.7(5) . . ? C9M C10M C11M 102.7(6) . . ? C10M C11M C12M 102.9(5) . . ? C13M C12M C11M 103.8(5) . . ? C12M C13M C9M 107.7(5) . . ? O4M C14M C15M 97.9(13) . . ? O1N Ga14 O2M 97.8(3) . . ? O1N Ga14 O3N 168.4(2) . . ? O2M Ga14 O3N 93.8(2) . . ? O1N Ga14 N1N 89.5(2) . . ? O2M Ga14 N1N 167.9(3) . . ? O3N Ga14 N1N 78.9(2) . . ? O1N Ga14 N2M 89.7(3) . . ? O2M Ga14 N2M 78.4(2) . . ? O3N Ga14 N2M 94.1(2) . . ? N1N Ga14 N2M 111.4(2) . . ? O1N Ga14 O4N 91.7(4) . . ? O2M Ga14 O4N 83.0(3) . . ? O3N Ga14 O4N 88.2(3) . . ? N1N Ga14 O4N 87.1(2) . . ? N2M Ga14 O4N 161.4(2) . . ? C1N O1N Ga14 128.4(6) . . ? C7N O2N Ga15 116.1(4) . . ? C8N O3N Ga14 114.9(4) . . ? C14N O4N C24N 69(2) . . ? C14N O4N Ga14 131.4(14) . . ? C24N O4N Ga14 116.6(15) . . ? C7N N1N N2N 114.8(5) . . ? C7N N1N Ga14 130.0(5) . . ? N2N N1N Ga14 112.4(3) . . ? C8N N2N N1N 113.4(5) . . ? C8N N2N Ga15 137.2(5) . . ? N1N N2N Ga15 108.7(3) . . ? O1N C1N C6N 116.6(8) . . ? O1N C1N C2N 123.6(8) . . ? C6N C1N C2N 119.8(7) . . ? C3N C2N C1N 115.5(8) . . ? C3N C2N C7N 118.7(7) . . ? C1N C2N C7N 125.7(7) . . ? C4N C3N C2N 124.9(8) . . ? C3N C4N C5N 117.9(8) . . ? C6N C5N C4N 118.3(10) . . ? C5N C6N C1N 123.5(10) . . ? O2N C7N N1N 120.5(7) . . ? O2N C7N C2N 119.4(6) . . ? N1N C7N C2N 120.1(6) . . ? O3N C8N N2N 120.2(7) . . ? O3N C8N C9N 120.8(6) . . ? N2N C8N C9N 118.9(6) . . ? C8N C9N C10N 112.2(6) . . ? C8N C9N C13N 111.3(8) . . ? C10N C9N C13N 104.4(7) . . ? C9N C10N C11N 105.2(9) . . ? C12N C11N C10N 104.8(9) . . ? C11N C12N C13N 104.7(13) . . ? C12N C13N C9N 100.3(10) . . ? O1O Ga15 O2N 98.5(2) . . ? O1O Ga15 O3O 168.8(2) . . ? O2N Ga15 O3O 92.10(17) . . ? O1O Ga15 N1O 89.5(2) . . ? O2N Ga15 N1O 170.51(15) . . ? O3O Ga15 N1O 79.65(16) . . ? O1O Ga15 N2N 91.3(2) . . ? O2N Ga15 N2N 79.43(19) . . ? O3O Ga15 N2N 94.15(18) . . ? N1O Ga15 N2N 105.64(18) . . ? O1O Ga15 O4O 88.88(19) . . ? O2N Ga15 O4O 86.03(19) . . ? O3O Ga15 O4O 88.26(18) . . ? N1O Ga15 O4O 89.03(19) . . ? N2N Ga15 O4O 165.3(2) . . ? C1O O1O Ga15 127.4(4) . . ? C7O O2O Ga16 115.0(3) . . ? C8O O3O Ga15 113.0(3) . . ? C14O O4O Ga15 125.5(5) . . ? C7O N1O N2O 112.5(5) . . ? C7O N1O Ga15 132.2(4) . . ? N2O N1O Ga15 112.9(3) . . ? C8O N2O N1O 110.9(4) . . ? C8O N2O Ga16 137.8(3) . . ? N1O N2O Ga16 110.0(3) . . ? O1O C1O C6O 114.3(8) . . ? O1O C1O C2O 126.2(5) . . ? C6O C1O C2O 119.4(8) . . ? C3O C2O C1O 119.0(6) . . ? C3O C2O C7O 117.7(8) . . ? C1O C2O C7O 123.2(6) . . ? C2O C3O C4O 121.6(11) . . ? C5O C4O C3O 119.9(11) . . ? C4O C5O C6O 120.6(8) . . ? C1O C6O C5O 119.1(10) . . ? O2O C7O N1O 122.8(5) . . ? O2O C7O C2O 117.8(5) . . ? N1O C7O C2O 119.3(6) . . ? O3O C8O N2O 123.0(4) . . ? O3O C8O C9O 119.2(5) . . ? N2O C8O C9O 117.6(5) . . ? O3O C8O C19O 122.7(11) . . ? N2O C8O C19O 112.2(11) . . ? C9O C8O C19O 20.6(8) . . ? C8O C9O C10O 113.2(5) . . ? C8O C9O C13O 112.8(6) . . ? C10O C9O C13O 99.6(5) . . ? C11O C10O C9O 100.7(5) . . ? C12O C11O C10O 109.2(6) . . ? C11O C12O C13O 104.3(6) . . ? C12O C13O C9O 103.9(7) . . ? C8O C19O C23O 113(2) . . ? C8O C19O C20O 106.3(17) . . ? C23O C19O C20O 104.0(15) . . ? C19O C23O C22O 108.7(16) . . ? O4O C14O C15O 121.1(14) . . ? O1P Ga16 O2O 96.63(17) . . ? O1P Ga16 N1P 90.11(16) . . ? O2O Ga16 N1P 169.74(18) . . ? O1P Ga16 O3P 169.01(17) . . ? O2O Ga16 O3P 93.96(16) . . ? N1P Ga16 O3P 79.01(15) . . ? O1P Ga16 N2O 89.88(18) . . ? O2O Ga16 N2O 79.37(17) . . ? N1P Ga16 N2O 108.47(15) . . ? O3P Ga16 N2O 94.97(17) . . ? O1P Ga16 O4P 89.34(19) . . ? O2O Ga16 O4P 83.27(19) . . ? N1P Ga16 O4P 89.10(18) . . ? O3P Ga16 O4P 88.98(19) . . ? N2O Ga16 O4P 162.41(17) . . ? C1P O1P Ga16 128.7(4) . . ? C7P O2P Ga9 116.0(3) . . ? C8P O3P Ga16 113.6(3) . . ? C16P O4P C14P 63.9(14) . . ? C16P O4P Ga16 123.3(8) . . ? C14P O4P Ga16 125.8(8) . . ? C7P N1P N2P 111.4(4) . . ? C7P N1P Ga16 131.0(3) . . ? N2P N1P Ga16 114.6(3) . . ? C8P N2P N1P 110.4(4) . . ? C8P N2P Ga9 137.4(4) . . ? N1P N2P Ga9 111.4(2) . . ? O1P C1P C2P 125.0(4) . . ? O1P C1P C6P 118.0(6) . . ? C2P C1P C6P 116.9(5) . . ? C1P C2P C3P 119.1(4) . . ? C1P C2P C7P 124.7(4) . . ? C3P C2P C7P 116.1(5) . . ? C4P C3P C2P 121.7(6) . . ? C3P C4P C5P 120.2(5) . . ? C4P C5P C6P 119.6(5) . . ? C5P C6P C1P 122.4(7) . . ? O2P C7P N1P 122.0(4) . . ? O2P C7P C2P 119.5(4) . . ? N1P C7P C2P 118.5(5) . . ? O3P C8P N2P 121.9(4) . . ? O3P C8P C9P 120.1(4) . . ? N2P C8P C9P 117.6(5) . . ? C8P C9P C10P 115.8(7) . . ? C8P C9P C13P 104.5(6) . . ? C10P C9P C13P 96.6(6) . . ? C9P C10P C11P 102.4(7) . . ? C12P C11P C10P 110.0(7) . . ? C13P C12P C11P 103.4(8) . . ? C12P C13P C9P 104.0(8) . . ? C15P C14P O4P 117(3) . . ? O1S C1S C2S 108.7(7) . . ? C41S C31S O21S 126.9(18) . . ? O3S C5S C6S 100.2(14) . . ? C8S C7S O4S 114.3(13) . . ? C10S C9S O5S 101(2) . . ? C13S C12S O7S 137(3) . . ? _diffrn_measured_fraction_theta_max 0.954 _diffrn_reflns_theta_full 30.29 _diffrn_measured_fraction_theta_full 0.954 _refine_diff_density_max 1.386 _refine_diff_density_min -1.127 _refine_diff_density_rms 0.095 #===END data_p6_50or_complex2 _database_code_depnum_ccdc_archive 'CCDC 648052' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C109.50 H146 Ga8 N31 O45' _chemical_formula_weight 3174.33 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pna2(1) 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' _cell_length_a 24.973(5) _cell_length_b 26.951(5) _cell_length_c 27.543(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 18538(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 31273 _cell_measurement_theta_min 1.46 _cell_measurement_theta_max 25.00 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.137 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6512 _exptl_absorpt_coefficient_mu 1.213 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.7934 _exptl_absorpt_correction_T_max 0.8883 _exptl_absorpt_process_details HKL2000-Scalepack _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.70000 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Fixed gap multiple wiggler beamline' _diffrn_radiation_monochromator 'Pt coated Si double crystal monoch' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56405 _diffrn_reflns_av_R_equivalents 0.0537 _diffrn_reflns_av_sigmaI/netI 0.0784 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 28 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.46 _diffrn_reflns_theta_max 25.00 _reflns_number_total 31273 _reflns_number_gt 22670 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'PAL ADSC Quantum-210 ADX Program' _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics ORTEP3 _computing_publication_material WinGX _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^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.00 _refine_ls_number_reflns 31273 _refine_ls_number_parameters 1748 _refine_ls_number_restraints 11 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0437 _refine_ls_wR_factor_ref 0.1098 _refine_ls_wR_factor_gt 0.1036 _refine_ls_goodness_of_fit_ref 0.936 _refine_ls_restrained_S_all 0.938 _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 0.27458(2) 0.47563(2) 0.304316(17) 0.03566(13) Uani 1 1 d . . . O1A O 0.34210(13) 0.38913(12) 0.41646(11) 0.0410(8) Uani 1 1 d . . . O2A O 0.22515(12) 0.42068(11) 0.29257(10) 0.0337(7) Uani 1 1 d . . . N1A N 0.32811(17) 0.52400(15) 0.33797(15) 0.0457(11) Uani 1 1 d . . . H1A1 H 0.3344 0.5500 0.3171 0.055 Uiso 1 1 calc R . . H1A2 H 0.3116 0.5368 0.3651 0.055 Uiso 1 1 calc R . . N2A N 0.29308(15) 0.42957(14) 0.35830(13) 0.0325(9) Uani 1 1 d . . . N3A N 0.25661(16) 0.38951(14) 0.36471(13) 0.0348(9) Uani 1 1 d . . . C1A C 0.3779(2) 0.50459(19) 0.35235(17) 0.0426(13) Uani 1 1 d . . . C2A C 0.3825(2) 0.4598(2) 0.37674(17) 0.0432(13) Uani 1 1 d . . . C3A C 0.4336(2) 0.4428(2) 0.39251(19) 0.0548(15) Uani 1 1 d . . . H3A H 0.4361 0.4129 0.4107 0.066 Uiso 1 1 calc R . . C4A C 0.4796(2) 0.4690(3) 0.3818(2) 0.0618(17) Uani 1 1 d . . . H4A H 0.5138 0.4569 0.3910 0.074 Uiso 1 1 calc R . . C5A C 0.4742(3) 0.5126(3) 0.3576(2) 0.0683(19) Uani 1 1 d . . . H5A H 0.5055 0.5311 0.3503 0.082 Uiso 1 1 calc R . . C6A C 0.4247(2) 0.5312(2) 0.34305(19) 0.0562(15) Uani 1 1 d . . . H6A H 0.4229 0.5622 0.3267 0.067 Uiso 1 1 calc R . . C7A C 0.3361(2) 0.42486(19) 0.38512(16) 0.0428(13) Uani 1 1 d . . . C8A C 0.22335(18) 0.38851(18) 0.32670(17) 0.0327(11) Uani 1 1 d . . . C9A C 0.18155(19) 0.34809(17) 0.32435(18) 0.0378(12) Uani 1 1 d . . . H9A H 0.1863 0.3258 0.3530 0.045 Uiso 1 1 calc R . . C10A C 0.1245(2) 0.3681(2) 0.32488(17) 0.0449(13) Uani 1 1 d . . . H10A H 0.1134 0.3765 0.3584 0.054 Uiso 1 1 calc R . . H10B H 0.1216 0.3981 0.3044 0.054 Uiso 1 1 calc R . . C11A C 0.0911(2) 0.3272(2) 0.3051(2) 0.0555(15) Uani 1 1 d . . . H11A H 0.0638 0.3406 0.2826 0.067 Uiso 1 1 calc R . . H11B H 0.0727 0.3095 0.3317 0.067 Uiso 1 1 calc R . . C12A C 0.1286(2) 0.2923(2) 0.2784(2) 0.0615(17) Uani 1 1 d . . . H12A H 0.1164 0.2873 0.2445 0.074 Uiso 1 1 calc R . . H12B H 0.1300 0.2597 0.2948 0.074 Uiso 1 1 calc R . . C13A C 0.1837(2) 0.3172(2) 0.2792(2) 0.0531(15) Uani 1 1 d . . . H13A H 0.2128 0.2922 0.2810 0.064 Uiso 1 1 calc R . . H13B H 0.1892 0.3381 0.2501 0.064 Uiso 1 1 calc R . . Ga2 Ga 0.27950(2) 0.34598(2) 0.421792(18) 0.03999(14) Uani 1 1 d . . . O1B O 0.33240(13) 0.23339(12) 0.32121(11) 0.0369(8) Uani 1 1 d . . . O2B O 0.21698(13) 0.30376(13) 0.43006(12) 0.0428(8) Uani 1 1 d . . . O3B O 0.24390(15) 0.39465(13) 0.46705(11) 0.0533(10) Uani 1 1 d . . . O4B O 0.31344(16) 0.31826(15) 0.48069(12) 0.0602(11) Uani 1 1 d . . . N1B N 0.22151(16) 0.15336(16) 0.39130(14) 0.0411(10) Uani 1 1 d . . . H1B1 H 0.2136 0.1227 0.3784 0.049 Uiso 1 1 calc R . . H1B2 H 0.2364 0.1480 0.4214 0.049 Uiso 1 1 calc R . . N2B N 0.26130(16) 0.24806(14) 0.38453(13) 0.0344(9) Uani 1 1 d . . . N3B N 0.30092(16) 0.28539(14) 0.38028(12) 0.0336(9) Uani 1 1 d . . . C1B C 0.1719(2) 0.1797(2) 0.39813(17) 0.0424(13) Uani 1 1 d . . . C2B C 0.1713(2) 0.22979(18) 0.41115(16) 0.0405(12) Uani 1 1 d . . . C3B C 0.1222(2) 0.2529(2) 0.42116(17) 0.0463(13) Uani 1 1 d . . . H3B H 0.1217 0.2869 0.4305 0.056 Uiso 1 1 calc R . . C4B C 0.0751(2) 0.2272(2) 0.4177(2) 0.0595(15) Uani 1 1 d . . . H4B H 0.0422 0.2433 0.4249 0.071 Uiso 1 1 calc R . . C5B C 0.0751(2) 0.1781(3) 0.4038(2) 0.0713(19) Uani 1 1 d . . . H5B H 0.0420 0.1611 0.4000 0.086 Uiso 1 1 calc R . . C6B C 0.1231(2) 0.1530(2) 0.3952(2) 0.0582(16) Uani 1 1 d . . . H6B H 0.1230 0.1187 0.3874 0.070 Uiso 1 1 calc R . . C7B C 0.2197(2) 0.26163(19) 0.40959(16) 0.0394(13) Uani 1 1 d . . . C8B C 0.3365(2) 0.27403(18) 0.34529(16) 0.0372(12) Uani 1 1 d . . . C9B C 0.3816(2) 0.30835(19) 0.33556(17) 0.0411(12) Uani 1 1 d . . . H9B H 0.3796 0.3374 0.3580 0.049 Uiso 1 1 calc R . . C10B C 0.4362(2) 0.2833(2) 0.34020(18) 0.0509(14) Uani 1 1 d . . . H10C H 0.4477 0.2812 0.3745 0.061 Uiso 1 1 calc R . . H10D H 0.4358 0.2495 0.3260 0.061 Uiso 1 1 calc R . . C11B C 0.4720(2) 0.3181(3) 0.3113(2) 0.0680(18) Uani 1 1 d . . . H11C H 0.4854 0.3451 0.3324 0.082 Uiso 1 1 calc R . . H11D H 0.5032 0.2997 0.2981 0.082 Uiso 1 1 calc R . . C12B C 0.4392(2) 0.3393(3) 0.2704(2) 0.0705(19) Uani 1 1 d . . . H12C H 0.4498 0.3243 0.2390 0.085 Uiso 1 1 calc R . . H12D H 0.4439 0.3757 0.2684 0.085 Uiso 1 1 calc R . . C13B C 0.3814(2) 0.3264(2) 0.2825(2) 0.0561(15) Uani 1 1 d . . . H13C H 0.3680 0.2999 0.2606 0.067 Uiso 1 1 calc R . . H13D H 0.3581 0.3559 0.2789 0.067 Uiso 1 1 calc R . . C14B C 0.2073(5) 0.3794(4) 0.5098(3) 0.141(4) Uani 1 1 d . . . Ga3 Ga 0.27988(2) 0.186073(19) 0.347394(18) 0.03479(13) Uani 1 1 d . . . O1C O 0.34834(14) 0.06625(13) 0.26965(12) 0.0483(9) Uani 1 1 d . . . O2C O 0.22520(13) 0.19087(11) 0.29630(11) 0.0367(8) Uani 1 1 d . . . N1C N 0.33945(16) 0.15986(16) 0.39407(15) 0.0455(11) Uani 1 1 d . . . H1C1 H 0.3479 0.1854 0.4149 0.055 Uiso 1 1 calc R . . H1C2 H 0.3244 0.1351 0.4126 0.055 Uiso 1 1 calc R . . N2C N 0.30006(16) 0.12925(15) 0.30488(13) 0.0363(10) Uani 1 1 d . . . N3C N 0.26162(17) 0.11877(15) 0.26871(14) 0.0376(10) Uani 1 1 d . . . C1C C 0.3885(2) 0.14107(19) 0.37523(19) 0.0429(13) Uani 1 1 d . . . C2C C 0.3901(2) 0.11093(19) 0.33458(17) 0.0438(13) Uani 1 1 d . . . C3C C 0.4392(2) 0.0889(2) 0.3202(2) 0.0513(15) Uani 1 1 d . . . H3C H 0.4408 0.0670 0.2932 0.062 Uiso 1 1 calc R . . C4C C 0.4837(2) 0.1000(2) 0.3460(2) 0.0616(16) Uani 1 1 d . . . H4C H 0.5166 0.0852 0.3367 0.074 Uiso 1 1 calc R . . C5C C 0.4834(2) 0.1324(2) 0.3857(2) 0.0647(17) Uani 1 1 d . . . H5C H 0.5157 0.1401 0.4024 0.078 Uiso 1 1 calc R . . C6C C 0.4357(2) 0.1526(2) 0.3999(2) 0.0508(14) Uani 1 1 d . . . H6C H 0.4346 0.1746 0.4268 0.061 Uiso 1 1 calc R . . C7C C 0.3431(2) 0.1008(2) 0.30291(18) 0.0446(13) Uani 1 1 d . . . C8C C 0.2247(2) 0.15250(19) 0.26696(17) 0.0392(12) Uani 1 1 d . . . C9C C 0.17845(19) 0.14741(19) 0.23246(17) 0.0403(12) Uani 1 1 d . . . H9C H 0.1818 0.1153 0.2145 0.048 Uiso 1 1 calc R . . C10C C 0.1242(2) 0.1491(2) 0.25788(18) 0.0548(15) Uani 1 1 d . . . H10E H 0.1231 0.1755 0.2829 0.066 Uiso 1 1 calc R . . H10F H 0.1152 0.1169 0.2730 0.066 Uiso 1 1 calc R . . C11C C 0.0860(2) 0.1612(3) 0.2143(2) 0.075(2) Uani 1 1 d . . . H11E H 0.0720 0.1301 0.2000 0.090 Uiso 1 1 calc R . . H11F H 0.0552 0.1813 0.2257 0.090 Uiso 1 1 calc R . . C12C C 0.1168(2) 0.1892(2) 0.1774(2) 0.0672(19) Uani 1 1 d . . . H12E H 0.1028 0.2235 0.1743 0.081 Uiso 1 1 calc R . . H12F H 0.1145 0.1727 0.1454 0.081 Uiso 1 1 calc R . . C13C C 0.1755(2) 0.1897(2) 0.19606(18) 0.0570(16) Uani 1 1 d . . . H13E H 0.2009 0.1843 0.1690 0.068 Uiso 1 1 calc R . . H13F H 0.1840 0.2218 0.2118 0.068 Uiso 1 1 calc R . . Ga4 Ga 0.28842(2) 0.05994(2) 0.225436(19) 0.04303(15) Uani 1 1 d . . . O1D O 0.22903(14) 0.05246(12) 0.18019(12) 0.0440(9) Uani 1 1 d . . . O2D O 0.35188(13) 0.16317(12) 0.11935(10) 0.0414(8) Uani 1 1 d . . . O3D O 0.25017(17) 0.01376(14) 0.27036(13) 0.0598(11) Uani 1 1 d . . . O4D O 0.32561(16) 0.00081(13) 0.19854(14) 0.0618(11) Uani 1 1 d . . . N1D N 0.24515(17) 0.09770(15) 0.03295(14) 0.0424(10) Uani 1 1 d . . . H1D1 H 0.2390 0.1127 0.0035 0.051 Uiso 1 1 calc R . . H1D2 H 0.2606 0.0674 0.0267 0.051 Uiso 1 1 calc R . . N2D N 0.27827(17) 0.10053(15) 0.12887(14) 0.0395(10) Uani 1 1 d . . . N3D N 0.31471(16) 0.10335(16) 0.16731(13) 0.0387(10) Uani 1 1 d . . . C1D C 0.1947(2) 0.08903(19) 0.05542(19) 0.0455(14) Uani 1 1 d . . . C2D C 0.1898(2) 0.07390(19) 0.10492(19) 0.0411(12) Uani 1 1 d . . . C3D C 0.1403(2) 0.0618(2) 0.1236(2) 0.0556(15) Uani 1 1 d . . . H3D H 0.1376 0.0500 0.1560 0.067 Uiso 1 1 calc R . . C4D C 0.0939(2) 0.0667(3) 0.0953(2) 0.0662(18) Uani 1 1 d . . . H4D H 0.0599 0.0585 0.1085 0.079 Uiso 1 1 calc R . . C5D C 0.0980(3) 0.0835(2) 0.0478(3) 0.0697(19) Uani 1 1 d . . . H5D H 0.0664 0.0879 0.0290 0.084 Uiso 1 1 calc R . . C6D C 0.1471(2) 0.0938(2) 0.0275(2) 0.0573(15) Uani 1 1 d . . . H6D H 0.1492 0.1043 -0.0054 0.069 Uiso 1 1 calc R . . C7D C 0.2348(2) 0.07474(18) 0.13858(18) 0.0392(13) Uani 1 1 d . . . C8D C 0.3518(2) 0.13692(18) 0.15802(17) 0.0396(12) Uani 1 1 d . . . C9D C 0.39895(19) 0.1442(2) 0.19396(17) 0.0445(13) Uani 1 1 d . . . H9D H 0.3949 0.1209 0.2220 0.053 Uiso 1 1 calc R . . C10D C 0.4525(2) 0.1341(3) 0.1678(2) 0.0661(18) Uani 1 1 d . . . H10G H 0.4611 0.0982 0.1681 0.079 Uiso 1 1 calc R . . H10H H 0.4513 0.1458 0.1338 0.079 Uiso 1 1 calc R . . C11D C 0.4925(3) 0.1628(3) 0.1966(2) 0.078(2) Uani 1 1 d . . . H11G H 0.5164 0.1816 0.1747 0.094 Uiso 1 1 calc R . . H11H H 0.5145 0.1401 0.2166 0.094 Uiso 1 1 calc R . . C12D C 0.4613(2) 0.1985(2) 0.2293(2) 0.0687(18) Uani 1 1 d . . . H12G H 0.4640 0.1883 0.2638 0.082 Uiso 1 1 calc R . . H12H H 0.4751 0.2327 0.2260 0.082 Uiso 1 1 calc R . . C13D C 0.4051(2) 0.1953(2) 0.21212(19) 0.0542(15) Uani 1 1 d . . . H13G H 0.3798 0.2018 0.2391 0.065 Uiso 1 1 calc R . . H13H H 0.3984 0.2196 0.1859 0.065 Uiso 1 1 calc R . . C14D C 0.2242(7) -0.0306(6) 0.2566(6) 0.132(9) Uani 0.60(3) 1 d P . . Ga5 Ga 0.30044(2) 0.14058(2) 0.070793(18) 0.03750(13) Uani 1 1 d . . . O1E O 0.37597(17) 0.23071(14) -0.03383(13) 0.0621(11) Uani 1 1 d . . . O2E O 0.24566(13) 0.19274(11) 0.07643(11) 0.0373(8) Uani 1 1 d . . . N1E N 0.35903(19) 0.09431(16) 0.04162(15) 0.0505(12) Uani 1 1 d . . . H1E1 H 0.3640 0.0682 0.0627 0.061 Uiso 1 1 calc R . . H1E2 H 0.3460 0.0813 0.0131 0.061 Uiso 1 1 calc R . . N2E N 0.32235(18) 0.18819(16) 0.01896(13) 0.0413(10) Uani 1 1 d . . . N3E N 0.28518(18) 0.22589(15) 0.00992(14) 0.0435(11) Uani 1 1 d . . . C1E C 0.4123(3) 0.1165(3) 0.0313(2) 0.0621(18) Uani 1 1 d . . . C2E C 0.4150(2) 0.1620(3) 0.0079(2) 0.0583(16) Uani 1 1 d . . . C3E C 0.4675(3) 0.1815(3) -0.0049(3) 0.089(3) Uani 1 1 d . . . H3E H 0.4730 0.2121 -0.0211 0.106 Uiso 1 1 calc R . . C4E C 0.5098(3) 0.1495(6) 0.0097(4) 0.160(7) Uani 1 1 d . . . H4E H 0.5452 0.1603 0.0031 0.192 Uiso 1 1 calc R . . C5E C 0.5049(6) 0.1068(6) 0.0313(4) 0.151(7) Uani 1 1 d . . . H5E H 0.5360 0.0883 0.0392 0.181 Uiso 1 1 calc R . . C6E C 0.4555(3) 0.0882(3) 0.0427(2) 0.086(3) Uani 1 1 d . . . H6E H 0.4516 0.0568 0.0580 0.104 Uiso 1 1 calc R . . C7E C 0.3684(3) 0.1944(2) -0.0040(2) 0.0553(16) Uani 1 1 d . . . C8E C 0.2466(2) 0.22461(18) 0.04200(18) 0.0407(13) Uani 1 1 d . . . C9E C 0.2026(2) 0.2609(2) 0.0377(2) 0.0579(16) Uani 1 1 d D . . H9E H 0.2120 0.2837 0.0103 0.069 Uiso 1 1 calc R . . C10E C 0.1974(4) 0.2927(4) 0.0831(3) 0.176(6) Uani 1 1 d D . . H10I H 0.2215 0.2793 0.1085 0.212 Uiso 1 1 calc R . . H10J H 0.2093 0.3268 0.0755 0.212 Uiso 1 1 calc R . . C11E C 0.1430(7) 0.2946(5) 0.1022(7) 0.45(3) Uani 1 1 d D . . H11I H 0.1306 0.3290 0.1077 0.543 Uiso 1 1 calc R . . H11J H 0.1388 0.2749 0.1323 0.543 Uiso 1 1 calc R . . C12E C 0.1148(5) 0.2700(8) 0.0580(7) 0.322(17) Uani 1 1 d D . . H12I H 0.0990 0.2964 0.0375 0.386 Uiso 1 1 calc R . . H12J H 0.0851 0.2490 0.0700 0.386 Uiso 1 1 calc R . . C13E C 0.1545(4) 0.2361(4) 0.0246(8) 0.350(17) Uani 1 1 d D . . H13I H 0.1545 0.2008 0.0344 0.420 Uiso 1 1 calc R . . H13J H 0.1464 0.2390 -0.0105 0.420 Uiso 1 1 calc R . . Ga6 Ga 0.31324(3) 0.27162(2) -0.04553(2) 0.0623(2) Uani 1 1 d . . . O1F O 0.25026(19) 0.31032(13) -0.06069(13) 0.0668(12) Uani 1 1 d . . . O2F O 0.35268(16) 0.38835(12) 0.05421(12) 0.0508(10) Uani 1 1 d . . . O3F O 0.2859(2) 0.22367(15) -0.09559(13) 0.0775(14) Uani 1 1 d . . . O4F O 0.3551(2) 0.30279(17) -0.09967(14) 0.0910(17) Uani 1 1 d . . . N1F N 0.24211(17) 0.46303(16) -0.02166(15) 0.0474(11) Uani 1 1 d . . . H1F1 H 0.2303 0.4922 -0.0080 0.057 Uiso 1 1 calc R . . H1F2 H 0.2601 0.4714 -0.0496 0.057 Uiso 1 1 calc R . . N2F N 0.28667(19) 0.36915(16) -0.01225(15) 0.0494(12) Uani 1 1 d . . . N3F N 0.3277(2) 0.33335(17) -0.00365(14) 0.0552(13) Uani 1 1 d . . . C1F C 0.1949(3) 0.4345(2) -0.03589(19) 0.0559(16) Uani 1 1 d . . . C2F C 0.2007(3) 0.3838(3) -0.04812(19) 0.0630(18) Uani 1 1 d . . . C3F C 0.1533(3) 0.3611(3) -0.0670(2) 0.082(2) Uani 1 1 d . . . H3F H 0.1540 0.3270 -0.0758 0.098 Uiso 1 1 calc R . . C4F C 0.1048(3) 0.3889(4) -0.0730(3) 0.101(3) Uani 1 1 d . . . H4F H 0.0741 0.3733 -0.0866 0.121 Uiso 1 1 calc R . . C5F C 0.1023(3) 0.4361(4) -0.0598(3) 0.102(3) Uani 1 1 d . . . H5F H 0.0698 0.4538 -0.0644 0.123 Uiso 1 1 calc R . . C6F C 0.1457(2) 0.4603(3) -0.0395(2) 0.076(2) Uani 1 1 d . . . H6F H 0.1426 0.4934 -0.0282 0.091 Uiso 1 1 calc R . . C7F C 0.2490(3) 0.3536(2) -0.04189(18) 0.0543(16) Uani 1 1 d . . . C8F C 0.3608(2) 0.3472(2) 0.03132(18) 0.0495(14) Uani 1 1 d . . . C9F C 0.4052(3) 0.3161(2) 0.0452(2) 0.0682(19) Uani 1 1 d . . . H9F H 0.4064 0.2873 0.0224 0.082 Uiso 1 1 calc R . . C10F C 0.4601(3) 0.3427(2) 0.0428(2) 0.078(2) Uani 1 1 d . . . H10Y H 0.4727 0.3450 0.0088 0.093 Uiso 1 1 calc R . . H10Z H 0.4574 0.3766 0.0564 0.093 Uiso 1 1 calc R . . C11F C 0.4968(4) 0.3126(3) 0.0717(4) 0.134(4) Uani 1 1 d . . . H11Y H 0.5218 0.3341 0.0899 0.161 Uiso 1 1 calc R . . H11Z H 0.5178 0.2903 0.0504 0.161 Uiso 1 1 calc R . . C12F C 0.4611(4) 0.2814(3) 0.1078(3) 0.097(3) Uani 1 1 d . . . H12Y H 0.4662 0.2454 0.1024 0.117 Uiso 1 1 calc R . . H12Z H 0.4701 0.2892 0.1419 0.117 Uiso 1 1 calc R . . C13F C 0.4059(3) 0.2961(2) 0.0967(2) 0.075(2) Uani 1 1 d . . . H13Y H 0.3937 0.3219 0.1197 0.090 Uiso 1 1 calc R . . H13Z H 0.3817 0.2671 0.0994 0.090 Uiso 1 1 calc R . . C14F C 0.2608(5) 0.2394(3) -0.1418(3) 0.137(4) Uani 1 1 d . . . C15F C 0.4013(7) 0.2740(4) -0.1304(5) 0.215(7) Uani 1 1 d . . . Ga7 Ga 0.29791(3) 0.43185(2) 0.026120(18) 0.04435(15) Uani 1 1 d . . . O1G O 0.34246(14) 0.55519(13) 0.11258(12) 0.0462(9) Uani 1 1 d . . . O2G O 0.23986(16) 0.42075(14) 0.07301(12) 0.0577(11) Uani 1 1 d . . . N1G N 0.35709(16) 0.46617(15) -0.01398(14) 0.0413(10) Uani 1 1 d . . . H1G1 H 0.3696 0.4434 -0.0361 0.050 Uiso 1 1 calc R . . H1G2 H 0.3412 0.4913 -0.0314 0.050 Uiso 1 1 calc R . . N2G N 0.30623(17) 0.48909(15) 0.07248(15) 0.0448(11) Uani 1 1 d . . . N3G N 0.26255(17) 0.49531(15) 0.10437(13) 0.0407(10) Uani 1 1 d . . . C1G C 0.4036(2) 0.4873(2) 0.01087(18) 0.0474(14) Uani 1 1 d . . . C2G C 0.3970(2) 0.51547(19) 0.05267(17) 0.0406(12) Uani 1 1 d . . . C3G C 0.4420(2) 0.5378(2) 0.0733(2) 0.0603(16) Uani 1 1 d . . . H3G H 0.4382 0.5568 0.1021 0.072 Uiso 1 1 calc R . . C4G C 0.4917(3) 0.5329(3) 0.0528(2) 0.0712(19) Uani 1 1 d . . . H4G H 0.5216 0.5492 0.0668 0.085 Uiso 1 1 calc R . . C5G C 0.4982(3) 0.5036(3) 0.0109(2) 0.0682(18) Uani 1 1 d . . . H5G H 0.5328 0.4993 -0.0028 0.082 Uiso 1 1 calc R . . C6G C 0.4547(2) 0.4814(2) -0.00987(19) 0.0546(15) Uani 1 1 d . . . H6G H 0.4590 0.4620 -0.0384 0.066 Uiso 1 1 calc R . . C7G C 0.3467(2) 0.52063(19) 0.07933(17) 0.0455(13) Uani 1 1 d . . . C8G C 0.2301(2) 0.4569(2) 0.10129(18) 0.0502(15) Uani 1 1 d . . . C9G C 0.1808(2) 0.4560(3) 0.13118(19) 0.0618(18) Uani 1 1 d . . . H9G H 0.1756 0.4889 0.1473 0.074 Uiso 1 1 calc R . . C10G C 0.1314(2) 0.4425(3) 0.1017(2) 0.074(2) Uani 1 1 d . . . H10K H 0.1380 0.4131 0.0809 0.089 Uiso 1 1 calc R . . H10L H 0.1198 0.4706 0.0810 0.089 Uiso 1 1 calc R . . C11G C 0.0892(3) 0.4310(4) 0.1418(2) 0.105(3) Uani 1 1 d . . . H11K H 0.0624 0.4067 0.1301 0.126 Uiso 1 1 calc R . . H11L H 0.0704 0.4616 0.1521 0.126 Uiso 1 1 calc R . . C12G C 0.1231(3) 0.4089(4) 0.1844(2) 0.121(4) Uani 1 1 d . . . H12K H 0.1159 0.4273 0.2148 0.145 Uiso 1 1 calc R . . H12L H 0.1139 0.3736 0.1895 0.145 Uiso 1 1 calc R . . C13G C 0.1823(2) 0.4141(3) 0.1701(2) 0.087(3) Uani 1 1 d . . . H13K H 0.1963 0.3827 0.1563 0.104 Uiso 1 1 calc R . . H13L H 0.2045 0.4237 0.1983 0.104 Uiso 1 1 calc R . . Ga8 Ga 0.27724(2) 0.55510(2) 0.150028(19) 0.04604(15) Uani 1 1 d . . . O1H O 0.21097(14) 0.55658(14) 0.18693(12) 0.0505(10) Uani 1 1 d . . . O2H O 0.33346(13) 0.45505(12) 0.26059(11) 0.0377(8) Uani 1 1 d . . . O3H O 0.24192(17) 0.60017(15) 0.10264(13) 0.0603(11) Uani 1 1 d . . . O4H O 0.30362(17) 0.61626(14) 0.18280(14) 0.0623(11) Uani 1 1 d . . . N1H N 0.21100(16) 0.51543(16) 0.33509(14) 0.0413(10) Uani 1 1 d . . . H1H1 H 0.2028 0.5009 0.3644 0.050 Uiso 1 1 calc R . . H1H2 H 0.2231 0.5470 0.3417 0.050 Uiso 1 1 calc R . . N2H N 0.25677(17) 0.51331(15) 0.24429(13) 0.0362(10) Uani 1 1 d . . . N3H N 0.29939(17) 0.51392(15) 0.20955(13) 0.0392(10) Uani 1 1 d . . . C1H C 0.1631(2) 0.51973(19) 0.30836(18) 0.0433(13) Uani 1 1 d . . . C2H C 0.1634(2) 0.5315(2) 0.2583(2) 0.0489(14) Uani 1 1 d . . . C3H C 0.1152(2) 0.5373(2) 0.2327(2) 0.0627(17) Uani 1 1 d . . . H3H H 0.1156 0.5461 0.1993 0.075 Uiso 1 1 calc R . . C4H C 0.0661(3) 0.5301(3) 0.2574(3) 0.082(2) Uani 1 1 d . . . H4H H 0.0331 0.5347 0.2408 0.098 Uiso 1 1 calc R . . C5H C 0.0663(2) 0.5165(2) 0.3048(2) 0.0629(16) Uani 1 1 d . . . H5H H 0.0331 0.5105 0.3206 0.075 Uiso 1 1 calc R . . C6H C 0.1140(2) 0.51093(19) 0.3312(2) 0.0503(14) Uani 1 1 d . . . H6H H 0.1129 0.5013 0.3644 0.060 Uiso 1 1 calc R . . C7H C 0.2136(2) 0.53513(19) 0.22829(18) 0.0431(13) Uani 1 1 d . . . C8H C 0.3375(2) 0.48178(19) 0.22232(17) 0.0397(12) Uani 1 1 d . . . C9H C 0.38707(19) 0.47688(19) 0.19239(17) 0.0402(12) Uani 1 1 d . . . H9H H 0.3864 0.5021 0.1657 0.048 Uiso 1 1 calc R . . C10H C 0.4387(2) 0.4830(2) 0.2223(2) 0.0597(16) Uani 1 1 d . . . H10M H 0.4464 0.5185 0.2288 0.072 Uiso 1 1 calc R . . H10N H 0.4364 0.4650 0.2535 0.072 Uiso 1 1 calc R . . C11H C 0.4801(2) 0.4606(3) 0.1897(2) 0.0672(18) Uani 1 1 d . . . H11M H 0.5075 0.4431 0.2092 0.081 Uiso 1 1 calc R . . H11N H 0.4981 0.4868 0.1705 0.081 Uiso 1 1 calc R . . C12H C 0.4512(2) 0.4238(2) 0.1557(2) 0.0579(16) Uani 1 1 d . . . H12M H 0.4553 0.4340 0.1214 0.070 Uiso 1 1 calc R . . H12N H 0.4661 0.3900 0.1596 0.070 Uiso 1 1 calc R . . C13H C 0.3933(2) 0.4251(2) 0.17050(19) 0.0501(14) Uani 1 1 d . . . H13M H 0.3854 0.3990 0.1948 0.060 Uiso 1 1 calc R . . H13N H 0.3696 0.4206 0.1421 0.060 Uiso 1 1 calc R . . C14H C 0.2003(5) 0.6386(4) 0.1156(4) 0.151(4) Uani 1 1 d . . . C15H C 0.3464(9) 0.6564(4) 0.1553(4) 0.268(11) Uani 1 1 d . . . N1N N 0.21924(19) 0.58924(18) 0.98353(15) 0.0486(12) Uani 1 1 d . . . O1N O 0.21924(16) 0.55892(14) 1.01941(13) 0.0573(10) Uani 1 1 d . . . O2N O 0.20254(15) 0.57308(14) 0.94353(12) 0.0516(10) Uani 1 1 d . . . O3N O 0.23564(17) 0.63224(15) 0.98773(13) 0.0583(10) Uani 1 1 d . . . N2N N 0.29826(19) 0.52666(18) 0.88486(15) 0.0482(12) Uani 1 1 d . . . O4N O 0.29616(15) 0.55470(13) 0.84776(12) 0.0509(10) Uani 1 1 d . . . O5N O 0.31616(15) 0.54454(13) 0.92373(12) 0.0526(9) Uani 1 1 d . . . O6N O 0.28187(15) 0.48328(14) 0.88217(13) 0.0534(10) Uani 1 1 d . . . N3N N 0.2629(2) 0.60887(17) 0.40873(15) 0.0537(13) Uani 1 1 d . . . O7N O 0.28377(15) 0.56876(13) 0.42271(12) 0.0518(10) Uani 1 1 d . . . O8N O 0.24530(18) 0.61356(13) 0.36662(13) 0.0602(11) Uani 1 1 d . . . O9N O 0.25998(17) 0.64462(13) 0.43833(12) 0.0586(11) Uani 1 1 d . . . N4N N 0.19401(19) 0.50854(17) 0.46184(16) 0.0502(12) Uani 1 1 d . . . O10N O 0.19710(16) 0.47352(13) 0.43091(12) 0.0536(10) Uani 1 1 d . . . O11N O 0.17050(17) 0.54816(14) 0.44960(13) 0.0584(10) Uani 1 1 d . . . O12N O 0.21162(17) 0.50225(14) 0.50366(13) 0.0603(11) Uani 1 1 d . . . N5N N 0.3941(2) 0.4180(2) 0.87466(19) 0.0730(15) Uani 1 1 d . . . O13N O 0.38279(19) 0.39338(16) 0.91237(13) 0.0763(13) Uani 1 1 d . . . O14N O 0.3957(3) 0.3958(2) 0.83522(17) 0.141(3) Uani 1 1 d . . . O15N O 0.40200(16) 0.46380(17) 0.87666(15) 0.0661(11) Uani 1 1 d . . . N6N N 0.3641(3) 0.2106(3) 0.5116(2) 0.0926(19) Uani 1 1 d . . . O16N O 0.3570(2) 0.23129(17) 0.47083(14) 0.0838(15) Uani 1 1 d . . . O17N O 0.3613(3) 0.2340(2) 0.54964(18) 0.120(2) Uani 1 1 d . . . O18N O 0.3795(2) 0.1665(2) 0.51078(19) 0.1088(18) Uani 1 1 d . . . N7N N 0.1598(3) 0.1487(2) 0.7945(2) 0.0846(19) Uani 1 1 d . . . O19N O 0.16572(19) 0.10660(14) 0.77196(14) 0.0712(12) Uani 1 1 d . . . O20N O 0.1704(3) 0.18814(18) 0.77402(18) 0.1046(19) Uani 1 1 d . . . O21N O 0.1413(2) 0.14685(18) 0.83678(17) 0.0995(17) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1 0.0487(3) 0.0345(3) 0.0237(2) -0.0051(2) 0.0002(2) -0.0032(3) O1A 0.052(2) 0.042(2) 0.0289(17) -0.0050(16) -0.0115(16) -0.0048(16) O2A 0.046(2) 0.0321(18) 0.0233(16) -0.0024(14) -0.0066(14) -0.0002(15) N1A 0.055(3) 0.044(3) 0.038(2) -0.013(2) 0.006(2) -0.017(2) N2A 0.038(2) 0.036(2) 0.0239(19) -0.0042(17) -0.0056(18) -0.0079(19) N3A 0.040(2) 0.035(2) 0.029(2) -0.0068(17) -0.0022(19) -0.0014(19) C1A 0.053(4) 0.046(3) 0.028(2) -0.012(2) 0.005(2) -0.016(3) C2A 0.040(3) 0.062(4) 0.028(2) -0.019(2) -0.004(2) -0.018(3) C3A 0.066(4) 0.056(4) 0.042(3) -0.016(3) -0.004(3) -0.014(3) C4A 0.045(4) 0.085(5) 0.056(4) -0.032(4) -0.006(3) -0.008(4) C5A 0.055(4) 0.092(5) 0.058(4) -0.026(4) -0.005(3) -0.021(4) C6A 0.071(4) 0.062(4) 0.036(3) -0.015(3) -0.003(3) -0.021(3) C7A 0.068(4) 0.038(3) 0.023(2) -0.011(2) -0.003(3) -0.002(3) C8A 0.025(3) 0.041(3) 0.032(2) -0.006(2) 0.001(2) 0.007(2) C9A 0.043(3) 0.031(3) 0.040(3) 0.003(2) -0.011(2) -0.008(2) C10A 0.052(4) 0.054(3) 0.028(2) -0.007(2) -0.002(2) -0.008(3) C11A 0.057(4) 0.059(4) 0.050(3) -0.004(3) -0.012(3) -0.016(3) C12A 0.049(4) 0.050(4) 0.086(4) -0.019(3) -0.013(3) 0.007(3) C13A 0.043(3) 0.040(3) 0.076(4) -0.012(3) -0.002(3) 0.007(3) Ga2 0.0569(4) 0.0397(3) 0.0234(2) -0.0019(2) -0.0014(3) 0.0010(3) O1B 0.047(2) 0.038(2) 0.0252(16) -0.0001(15) 0.0098(15) 0.0030(16) O2B 0.054(2) 0.040(2) 0.0352(19) -0.0031(16) 0.0119(16) 0.0025(17) O3B 0.078(3) 0.056(2) 0.0259(18) -0.0088(17) 0.0122(18) 0.004(2) O4B 0.085(3) 0.070(3) 0.0255(18) -0.0010(18) -0.0070(19) 0.011(2) N1B 0.046(3) 0.042(2) 0.035(2) 0.0014(19) 0.001(2) -0.003(2) N2B 0.042(2) 0.036(2) 0.0254(19) 0.0110(18) 0.0021(19) -0.0004(19) N3B 0.051(3) 0.027(2) 0.0224(19) 0.0025(16) -0.0017(18) 0.0010(19) C1B 0.043(3) 0.055(3) 0.030(2) 0.008(2) 0.000(2) -0.002(3) C2B 0.054(4) 0.040(3) 0.027(2) 0.000(2) 0.000(2) -0.001(3) C3B 0.051(4) 0.054(3) 0.034(3) 0.004(3) 0.004(3) -0.002(3) C4B 0.060(4) 0.064(4) 0.055(3) 0.003(3) 0.002(3) 0.009(3) C5B 0.035(4) 0.091(5) 0.088(5) 0.005(4) 0.003(3) -0.006(4) C6B 0.058(4) 0.063(4) 0.053(3) 0.006(3) 0.000(3) -0.015(3) C7B 0.054(4) 0.043(3) 0.021(2) 0.014(2) -0.001(2) -0.005(3) C8B 0.050(3) 0.034(3) 0.027(2) 0.002(2) 0.006(2) 0.005(2) C9B 0.047(3) 0.043(3) 0.033(3) 0.000(2) 0.004(2) -0.006(3) C10B 0.046(3) 0.071(4) 0.036(3) -0.004(3) 0.002(2) -0.007(3) C11B 0.063(4) 0.084(5) 0.057(4) -0.004(3) 0.006(3) -0.009(4) C12B 0.062(4) 0.089(5) 0.060(4) 0.027(4) 0.027(3) 0.012(4) C13B 0.052(4) 0.053(4) 0.063(4) 0.023(3) 0.008(3) -0.008(3) C14B 0.238(12) 0.109(7) 0.077(6) 0.016(5) 0.054(7) 0.041(8) Ga3 0.0438(3) 0.0345(3) 0.0260(3) 0.0033(2) 0.0003(2) 0.0020(3) O1C 0.067(2) 0.045(2) 0.0329(18) -0.0004(17) -0.0026(17) 0.0257(19) O2C 0.048(2) 0.0331(18) 0.0294(17) 0.0042(15) -0.0026(15) 0.0030(16) N1C 0.051(3) 0.047(3) 0.039(2) 0.004(2) -0.007(2) -0.004(2) N2C 0.043(3) 0.040(2) 0.026(2) 0.0042(18) -0.0049(19) 0.008(2) N3C 0.048(3) 0.035(2) 0.030(2) 0.0061(18) 0.0034(19) 0.004(2) C1C 0.041(3) 0.038(3) 0.050(3) 0.016(3) 0.001(3) 0.003(3) C2C 0.051(4) 0.045(3) 0.035(3) 0.009(2) -0.002(2) 0.006(3) C3C 0.049(4) 0.052(3) 0.053(3) 0.020(3) 0.003(3) 0.017(3) C4C 0.048(4) 0.060(4) 0.077(4) 0.015(4) 0.006(3) 0.010(3) C5C 0.047(4) 0.072(4) 0.075(4) 0.020(4) -0.013(3) 0.004(3) C6C 0.052(4) 0.045(3) 0.055(3) 0.007(3) -0.005(3) -0.002(3) C7C 0.053(4) 0.049(3) 0.032(3) 0.021(3) 0.004(3) 0.006(3) C8C 0.050(3) 0.040(3) 0.028(2) 0.005(2) 0.006(2) 0.005(3) C9C 0.044(3) 0.047(3) 0.030(2) -0.009(2) -0.005(2) 0.002(2) C10C 0.063(4) 0.065(4) 0.037(3) -0.011(3) -0.001(3) 0.002(3) C11C 0.031(3) 0.137(6) 0.057(4) -0.025(4) -0.015(3) 0.020(4) C12C 0.070(4) 0.070(4) 0.061(4) -0.025(3) -0.028(4) 0.027(4) C13C 0.062(4) 0.080(4) 0.029(3) -0.002(3) -0.003(3) 0.024(3) Ga4 0.0625(4) 0.0340(3) 0.0326(3) 0.0009(2) 0.0038(3) 0.0064(3) O1D 0.060(2) 0.039(2) 0.0331(19) -0.0037(16) 0.0062(16) -0.0021(17) O2D 0.053(2) 0.050(2) 0.0212(16) -0.0022(15) -0.0016(15) 0.0010(18) O3D 0.099(3) 0.031(2) 0.049(2) 0.0041(17) 0.015(2) -0.007(2) O4D 0.085(3) 0.037(2) 0.064(2) -0.0101(19) 0.017(2) 0.013(2) N1D 0.057(3) 0.040(2) 0.030(2) -0.0059(19) -0.003(2) 0.002(2) N2D 0.056(3) 0.034(2) 0.028(2) -0.0058(18) -0.004(2) 0.006(2) N3D 0.043(3) 0.049(3) 0.024(2) -0.0019(19) -0.0034(18) 0.003(2) C1D 0.055(4) 0.036(3) 0.046(3) -0.012(2) -0.011(3) 0.002(3) C2D 0.040(3) 0.041(3) 0.042(3) -0.006(2) 0.002(3) -0.002(3) C3D 0.071(4) 0.051(4) 0.044(3) -0.014(3) -0.003(3) 0.001(3) C4D 0.054(4) 0.090(5) 0.055(4) -0.019(4) 0.004(3) -0.004(4) C5D 0.065(5) 0.063(4) 0.081(5) -0.011(4) -0.024(4) 0.005(3) C6D 0.058(4) 0.059(4) 0.056(3) -0.004(3) -0.006(3) 0.001(3) C7D 0.053(4) 0.025(3) 0.039(3) -0.005(2) 0.003(2) 0.010(3) C8D 0.053(3) 0.036(3) 0.031(3) 0.000(2) 0.010(2) 0.009(3) C9D 0.038(3) 0.063(4) 0.032(3) 0.003(3) -0.006(2) 0.003(3) C10D 0.044(4) 0.082(5) 0.072(4) -0.025(4) -0.006(3) 0.017(3) C11D 0.063(4) 0.103(6) 0.070(4) -0.039(4) 0.006(3) 0.004(4) C12D 0.070(4) 0.074(4) 0.062(4) -0.015(3) -0.012(3) 0.020(3) C13D 0.055(4) 0.070(4) 0.037(3) -0.020(3) -0.008(3) 0.010(3) C14D 0.187(19) 0.086(12) 0.121(14) 0.024(10) 0.072(12) 0.007(11) Ga5 0.0510(3) 0.0357(3) 0.0259(3) -0.0043(2) -0.0005(2) 0.0035(3) O1E 0.091(3) 0.050(2) 0.045(2) -0.0092(19) 0.015(2) -0.019(2) O2E 0.052(2) 0.0287(18) 0.0313(17) 0.0028(15) -0.0007(16) -0.0002(16) N1E 0.073(4) 0.047(3) 0.031(2) -0.004(2) -0.004(2) 0.023(2) N2E 0.057(3) 0.045(3) 0.022(2) -0.0043(19) 0.002(2) -0.006(2) N3E 0.066(3) 0.033(2) 0.031(2) 0.0041(19) -0.005(2) -0.005(2) C1E 0.064(5) 0.090(5) 0.032(3) -0.034(3) -0.003(3) 0.013(4) C2E 0.055(4) 0.074(5) 0.046(3) -0.030(3) 0.001(3) -0.005(4) C3E 0.073(5) 0.118(6) 0.075(5) -0.064(5) 0.029(4) -0.034(5) C4E 0.022(5) 0.35(2) 0.112(9) -0.126(11) 0.011(5) 0.001(9) C5E 0.152(13) 0.236(16) 0.064(7) -0.035(8) -0.024(7) 0.114(12) C6E 0.065(5) 0.149(8) 0.045(4) -0.022(4) -0.005(4) 0.051(6) C7E 0.077(5) 0.054(4) 0.035(3) -0.026(3) -0.005(3) -0.005(3) C8E 0.052(4) 0.032(3) 0.037(3) 0.000(2) -0.014(3) -0.009(3) C9E 0.059(4) 0.049(3) 0.065(4) 0.014(3) -0.009(3) 0.002(3) C10E 0.243(12) 0.205(12) 0.081(6) 0.046(7) 0.066(7) 0.188(11) C11E 0.54(4) 0.096(10) 0.72(5) 0.12(2) 0.51(4) 0.137(18) C12E 0.071(8) 0.41(3) 0.49(4) 0.28(3) -0.054(14) -0.013(13) C13E 0.093(8) 0.071(7) 0.89(5) 0.048(15) -0.199(17) 0.006(6) Ga6 0.1139(6) 0.0450(4) 0.0279(3) -0.0028(3) -0.0003(3) -0.0238(4) O1F 0.125(4) 0.037(2) 0.039(2) 0.0026(18) -0.035(2) -0.015(2) O2F 0.086(3) 0.033(2) 0.0333(18) -0.0001(16) -0.0119(18) -0.0047(19) O3F 0.146(4) 0.058(3) 0.028(2) 0.0008(19) -0.016(2) -0.032(3) O4F 0.167(5) 0.074(3) 0.033(2) -0.009(2) 0.026(3) -0.043(3) N1F 0.057(3) 0.044(3) 0.041(2) 0.003(2) 0.007(2) -0.015(2) N2F 0.076(3) 0.045(3) 0.028(2) 0.010(2) 0.003(2) -0.017(3) N3F 0.096(4) 0.041(3) 0.029(2) 0.004(2) -0.012(2) -0.013(3) C1F 0.072(4) 0.061(4) 0.035(3) -0.008(3) 0.008(3) -0.019(3) C2F 0.089(5) 0.076(5) 0.024(3) 0.008(3) -0.008(3) -0.034(4) C3F 0.117(6) 0.074(5) 0.055(4) 0.002(3) -0.014(4) -0.049(5) C4F 0.087(6) 0.146(9) 0.069(5) 0.005(6) -0.007(4) -0.045(6) C5F 0.071(5) 0.122(7) 0.113(7) -0.034(6) 0.000(5) -0.033(5) C6F 0.048(4) 0.105(6) 0.075(5) -0.023(4) 0.014(3) -0.018(4) C7F 0.092(5) 0.048(3) 0.023(2) 0.015(3) -0.017(3) -0.026(3) C8F 0.077(4) 0.041(3) 0.031(3) 0.001(2) -0.005(3) -0.012(3) C9F 0.114(6) 0.047(4) 0.044(3) -0.010(3) -0.020(4) 0.004(4) C10F 0.113(6) 0.058(4) 0.062(4) -0.004(3) -0.013(4) 0.003(4) C11F 0.115(7) 0.082(6) 0.205(11) -0.035(7) -0.042(8) 0.041(6) C12F 0.146(8) 0.060(5) 0.086(5) -0.005(4) -0.035(5) -0.005(5) C13F 0.116(6) 0.051(4) 0.059(4) 0.014(3) -0.037(4) -0.006(4) C14F 0.288(13) 0.062(5) 0.061(5) 0.003(4) -0.081(7) -0.013(7) C15F 0.39(2) 0.113(9) 0.145(10) 0.050(8) 0.027(12) -0.106(12) Ga7 0.0674(4) 0.0404(3) 0.0252(3) 0.0053(2) 0.0008(3) -0.0155(3) O1G 0.061(2) 0.047(2) 0.0312(18) -0.0003(16) 0.0019(16) -0.0193(18) O2G 0.085(3) 0.062(2) 0.0260(18) -0.0066(19) 0.0125(19) -0.039(2) N1G 0.056(3) 0.036(2) 0.032(2) 0.0051(19) -0.002(2) -0.006(2) N2G 0.062(3) 0.037(2) 0.035(2) 0.006(2) 0.000(2) -0.015(2) N3G 0.053(3) 0.050(3) 0.0188(19) 0.0026(18) 0.0074(19) -0.016(2) C1G 0.054(4) 0.047(3) 0.041(3) 0.020(3) -0.002(3) -0.005(3) C2G 0.049(3) 0.041(3) 0.031(3) 0.004(2) -0.001(2) -0.011(3) C3G 0.063(4) 0.072(4) 0.046(3) 0.001(3) 0.003(3) -0.019(3) C4G 0.067(5) 0.087(5) 0.060(4) 0.011(4) -0.004(4) -0.031(4) C5G 0.048(4) 0.096(5) 0.061(4) 0.020(4) -0.002(3) -0.008(4) C6G 0.071(4) 0.060(4) 0.032(3) 0.012(3) -0.002(3) 0.000(3) C7G 0.069(4) 0.040(3) 0.028(3) 0.008(2) -0.001(3) -0.009(3) C8G 0.064(4) 0.059(4) 0.027(3) 0.004(3) -0.004(3) -0.028(3) C9G 0.058(4) 0.092(5) 0.036(3) -0.008(3) 0.011(3) -0.031(4) C10G 0.069(4) 0.108(6) 0.045(3) 0.019(4) 0.005(3) -0.014(4) C11G 0.085(5) 0.182(9) 0.047(4) 0.016(5) 0.003(4) -0.046(6) C12G 0.072(5) 0.237(11) 0.054(4) 0.059(6) -0.018(4) -0.070(6) C13G 0.058(4) 0.169(8) 0.033(3) 0.037(4) -0.008(3) -0.056(5) Ga8 0.0646(4) 0.0436(3) 0.0299(3) 0.0030(3) 0.0004(3) -0.0037(3) O1H 0.063(2) 0.060(2) 0.0286(18) 0.0043(18) 0.0009(17) 0.0097(19) O2H 0.049(2) 0.0362(19) 0.0276(17) -0.0047(15) -0.0030(15) -0.0027(16) O3H 0.080(3) 0.058(3) 0.043(2) 0.0138(19) -0.006(2) 0.010(2) O4H 0.098(3) 0.041(2) 0.048(2) 0.0067(19) -0.004(2) -0.013(2) N1H 0.047(3) 0.045(3) 0.032(2) -0.0092(19) 0.006(2) -0.008(2) N2H 0.047(3) 0.037(2) 0.0244(19) -0.0063(18) 0.0016(19) -0.005(2) N3H 0.050(3) 0.040(2) 0.027(2) -0.0011(18) 0.0069(19) -0.010(2) C1H 0.054(4) 0.036(3) 0.040(3) -0.004(2) -0.001(3) 0.001(3) C2H 0.053(4) 0.048(3) 0.045(3) 0.002(3) 0.001(3) -0.004(3) C3H 0.051(4) 0.088(5) 0.048(3) 0.000(3) -0.002(3) 0.001(3) C4H 0.054(4) 0.118(6) 0.073(5) -0.001(4) 0.003(4) 0.016(4) C5H 0.046(4) 0.072(4) 0.071(4) -0.003(4) 0.013(3) 0.003(3) C6H 0.061(4) 0.046(3) 0.043(3) -0.003(3) 0.014(3) 0.002(3) C7H 0.051(4) 0.045(3) 0.033(3) -0.007(2) 0.000(3) 0.002(3) C8H 0.054(3) 0.038(3) 0.027(2) -0.003(2) 0.000(2) -0.007(3) C9H 0.041(3) 0.051(3) 0.029(2) -0.001(2) 0.004(2) -0.002(2) C10H 0.059(4) 0.074(4) 0.046(3) -0.021(3) 0.000(3) -0.014(3) C11H 0.046(4) 0.097(5) 0.059(4) -0.022(4) 0.001(3) -0.001(3) C12H 0.051(4) 0.077(4) 0.045(3) -0.012(3) 0.008(3) 0.002(3) C13H 0.057(4) 0.054(3) 0.040(3) -0.003(3) 0.003(3) -0.006(3) C14H 0.218(12) 0.149(10) 0.085(7) 0.027(7) -0.047(7) 0.028(9) C15H 0.63(3) 0.082(7) 0.096(8) -0.018(7) -0.072(14) 0.001(13) N1N 0.072(3) 0.050(3) 0.024(2) 0.005(2) -0.002(2) 0.002(3) O1N 0.084(3) 0.054(2) 0.033(2) 0.0159(18) 0.0023(19) 0.005(2) O2N 0.070(3) 0.049(2) 0.036(2) 0.0112(17) -0.0007(18) 0.0014(19) O3N 0.091(3) 0.051(3) 0.032(2) 0.0095(18) 0.004(2) -0.001(2) N2N 0.065(3) 0.048(3) 0.032(2) 0.008(2) 0.006(2) 0.010(2) O4N 0.071(3) 0.048(2) 0.0333(19) 0.0148(17) 0.0021(18) 0.0116(18) O5N 0.088(3) 0.042(2) 0.0280(18) 0.0040(17) -0.0033(19) 0.002(2) O6N 0.078(3) 0.045(2) 0.037(2) 0.0057(17) 0.0041(19) -0.003(2) N3N 0.092(4) 0.045(3) 0.024(2) -0.004(2) 0.012(2) -0.002(3) O7N 0.093(3) 0.033(2) 0.0293(18) 0.0014(16) 0.0085(19) 0.0063(19) O8N 0.107(3) 0.040(2) 0.033(2) -0.0004(17) 0.007(2) -0.001(2) O9N 0.100(3) 0.039(2) 0.0365(19) -0.0174(17) 0.011(2) 0.007(2) N4N 0.072(3) 0.042(3) 0.037(3) -0.004(2) 0.006(2) -0.009(2) O10N 0.092(3) 0.041(2) 0.0281(18) -0.0059(16) 0.0100(19) 0.000(2) O11N 0.095(3) 0.039(2) 0.041(2) -0.0007(18) 0.004(2) 0.012(2) O12N 0.106(3) 0.042(2) 0.033(2) -0.0030(17) -0.009(2) -0.003(2) N5N 0.096(4) 0.076(4) 0.047(3) -0.004(3) 0.024(3) -0.015(3) O13N 0.121(4) 0.072(3) 0.036(2) 0.002(2) 0.033(2) -0.026(3) O14N 0.278(8) 0.099(4) 0.045(3) -0.016(3) 0.052(4) -0.073(5) O15N 0.074(3) 0.064(3) 0.061(3) 0.009(2) 0.012(2) -0.017(2) N6N 0.134(6) 0.075(5) 0.069(4) 0.018(4) -0.012(4) 0.014(4) O16N 0.130(4) 0.078(3) 0.043(2) 0.003(2) -0.035(2) 0.021(3) O17N 0.180(6) 0.132(5) 0.047(3) 0.004(3) -0.017(3) 0.022(4) O18N 0.143(5) 0.098(4) 0.085(4) 0.027(3) -0.003(3) 0.029(4) N7N 0.137(5) 0.072(4) 0.046(3) -0.019(3) -0.012(3) 0.041(4) O19N 0.119(4) 0.047(2) 0.048(2) -0.007(2) 0.007(2) 0.032(2) O20N 0.196(6) 0.050(3) 0.068(3) 0.007(3) 0.003(4) 0.012(3) O21N 0.152(5) 0.084(4) 0.062(3) -0.017(3) 0.032(3) 0.018(3) _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 O2A 1.955(3) . ? Ga1 O2H 1.980(3) . ? Ga1 N2H 1.991(4) . ? Ga1 N2A 1.991(4) . ? Ga1 N1A 2.085(4) . ? Ga1 N1H 2.095(4) . ? O1A C7A 1.302(6) . ? O1A Ga2 1.954(3) . ? O2A C8A 1.279(5) . ? N1A C1A 1.406(7) . ? N2A C7A 1.311(6) . ? N2A N3A 1.423(5) . ? N3A C8A 1.337(6) . ? N3A Ga2 2.043(4) . ? C1A C2A 1.387(7) . ? C1A C6A 1.396(7) . ? C2A C3A 1.423(8) . ? C2A C7A 1.510(7) . ? C3A C4A 1.380(8) . ? C4A C5A 1.357(9) . ? C5A C6A 1.393(8) . ? C8A C9A 1.510(7) . ? C9A C13A 1.498(7) . ? C9A C10A 1.522(7) . ? C10A C11A 1.485(7) . ? C11A C12A 1.518(8) . ? C12A C13A 1.531(7) . ? Ga2 O2B 1.945(3) . ? Ga2 O4B 1.977(3) . ? Ga2 O3B 2.016(3) . ? Ga2 N3B 2.064(4) . ? O1B C8B 1.284(5) . ? O1B Ga3 1.966(3) . ? O2B C7B 1.270(6) . ? O3B C14B 1.546(9) . ? N1B C1B 1.440(6) . ? N1B Ga3 2.089(4) . ? N2B C7B 1.300(6) . ? N2B N3B 1.416(5) . ? N2B Ga3 2.013(4) . ? N3B C8B 1.346(6) . ? C1B C2B 1.398(7) . ? C1B C6B 1.417(7) . ? C2B C3B 1.402(7) . ? C2B C7B 1.483(7) . ? C3B C4B 1.370(8) . ? C4B C5B 1.376(8) . ? C5B C6B 1.397(8) . ? C8B C9B 1.481(7) . ? C9B C10B 1.528(7) . ? C9B C13B 1.541(7) . ? C10B C11B 1.521(8) . ? C11B C12B 1.505(8) . ? C12B C13B 1.521(8) . ? Ga3 O2C 1.965(3) . ? Ga3 N2C 1.993(4) . ? Ga3 N1C 2.089(4) . ? O1C C7C 1.312(6) . ? O1C Ga4 1.937(4) . ? O2C C8C 1.312(6) . ? N1C C1C 1.423(6) . ? N2C C7C 1.323(6) . ? N2C N3C 1.412(5) . ? N3C C8C 1.296(6) . ? N3C Ga4 2.093(4) . ? C1C C2C 1.384(7) . ? C1C C6C 1.395(7) . ? C2C C3C 1.420(7) . ? C2C C7C 1.486(7) . ? C3C C4C 1.352(8) . ? C4C C5C 1.399(9) . ? C5C C6C 1.369(8) . ? C8C C9C 1.502(7) . ? C9C C13C 1.520(7) . ? C9C C10C 1.526(7) . ? C10C C11C 1.568(7) . ? C11C C12C 1.480(9) . ? C12C C13C 1.555(8) . ? Ga4 O1D 1.948(3) . ? Ga4 O4D 1.988(3) . ? Ga4 O3D 1.998(4) . ? Ga4 N3D 2.089(4) . ? O1D C7D 1.302(6) . ? O2D C8D 1.279(5) . ? O2D Ga5 1.952(3) . ? O3D C14D 1.413(18) . ? N1D C1D 1.422(7) . ? N1D Ga5 2.080(4) . ? N2D C7D 1.318(6) . ? N2D N3D 1.398(5) . ? N2D Ga5 2.007(4) . ? N3D C8D 1.319(6) . ? C1D C6D 1.423(8) . ? C1D C2D 1.428(7) . ? C2D C3D 1.378(7) . ? C2D C7D 1.456(7) . ? C3D C4D 1.402(8) . ? C4D C5D 1.388(9) . ? C5D C6D 1.376(9) . ? C8D C9D 1.551(7) . ? C9D C13D 1.472(7) . ? C9D C10D 1.543(7) . ? C10D C11D 1.492(8) . ? C11D C12D 1.529(8) . ? C12D C13D 1.483(8) . ? Ga5 O2E 1.968(3) . ? Ga5 N2E 1.996(4) . ? Ga5 N1E 2.084(4) . ? O1E C7E 1.291(7) . ? O1E Ga6 1.943(4) . ? O2E C8E 1.280(6) . ? N1E C1E 1.485(8) . ? N2E C7E 1.323(7) . ? N2E N3E 1.398(6) . ? N3E C8E 1.309(7) . ? N3E Ga6 2.084(4) . ? C1E C6E 1.359(9) . ? C1E C2E 1.389(9) . ? C2E C3E 1.455(9) . ? C2E C7E 1.491(8) . ? C3E C4E 1.420(15) . ? C4E C5E 1.299(17) . ? C5E C6E 1.368(16) . ? C8E C9E 1.475(8) . ? C9E C13E 1.423(10) . ? C9E C10E 1.520(10) . ? C10E C11E 1.458(13) . ? C11E C12E 1.553(17) . ? C12E C13E 1.632(16) . ? Ga6 O1F 1.933(4) . ? Ga6 O4F 2.006(4) . ? Ga6 O3F 2.010(4) . ? Ga6 N3F 2.056(4) . ? O1F C7F 1.277(6) . ? O2F C8F 1.292(6) . ? O2F Ga7 1.961(4) . ? O3F C14F 1.480(8) . ? O4F C15F 1.627(16) . ? N1F C1F 1.462(7) . ? N1F Ga7 2.093(4) . ? N2F C7F 1.314(7) . ? N2F N3F 1.427(6) . ? N2F Ga7 2.013(4) . ? N3F C8F 1.323(6) . ? C1F C2F 1.413(9) . ? C1F C6F 1.413(9) . ? C2F C3F 1.430(9) . ? C2F C7F 1.466(9) . ? C3F C4F 1.435(11) . ? C4F C5F 1.324(11) . ? C5F C6F 1.384(9) . ? C8F C9F 1.442(8) . ? C9F C13F 1.519(8) . ? C9F C10F 1.547(9) . ? C10F C11F 1.459(10) . ? C11F C12F 1.578(12) . ? C12F C13F 1.465(9) . ? Ga7 O2G 1.964(3) . ? Ga7 N2G 2.013(4) . ? Ga7 N1G 2.064(4) . ? O1G C7G 1.310(6) . ? O1G Ga8 1.928(3) . ? O2G C8G 1.272(7) . ? N1G C1G 1.464(6) . ? N2G C7G 1.334(6) . ? N2G N3G 1.411(6) . ? N3G C8G 1.316(6) . ? N3G Ga8 2.077(4) . ? C1G C2G 1.389(7) . ? C1G C6G 1.408(8) . ? C2G C3G 1.396(7) . ? C2G C7G 1.461(7) . ? C3G C4G 1.368(8) . ? C4G C5G 1.406(9) . ? C5G C6G 1.365(8) . ? C8G C9G 1.481(8) . ? C9G C10G 1.523(8) . ? C9G C13G 1.558(9) . ? C10G C11G 1.558(8) . ? C11G C12G 1.564(10) . ? C12G C13G 1.535(9) . ? Ga8 O1H 1.942(4) . ? Ga8 O3H 1.989(4) . ? Ga8 O4H 1.991(4) . ? Ga8 N3H 2.056(4) . ? O1H C7H 1.279(6) . ? O2H C8H 1.281(6) . ? O3H C14H 1.510(12) . ? O4H C15H 1.699(18) . ? N1H C1H 1.408(6) . ? N2H C7H 1.306(6) . ? N2H N3H 1.431(5) . ? N3H C8H 1.334(6) . ? C1H C6H 1.400(7) . ? C1H C2H 1.416(7) . ? C2H C3H 1.404(8) . ? C2H C7H 1.503(7) . ? C3H C4H 1.417(8) . ? C4H C5H 1.357(9) . ? C5H C6H 1.403(8) . ? C8H C9H 1.493(7) . ? C9H C13H 1.529(7) . ? C9H C10H 1.539(7) . ? C10H C11H 1.497(7) . ? C11H C12H 1.544(8) . ? C12H C13H 1.502(7) . ? N1N O3N 1.235(6) . ? N1N O2N 1.256(5) . ? N1N O1N 1.282(5) . ? N2N O6N 1.241(6) . ? N2N O5N 1.256(5) . ? N2N O4N 1.272(5) . ? N3N O8N 1.247(5) . ? N3N O7N 1.260(5) . ? N3N O9N 1.264(5) . ? N4N O12N 1.244(5) . ? N4N O11N 1.265(6) . ? N4N O10N 1.274(5) . ? N5N O14N 1.240(7) . ? N5N O15N 1.253(6) . ? N5N O13N 1.263(6) . ? N6N O17N 1.223(8) . ? N6N O18N 1.248(8) . ? N6N O16N 1.268(7) . ? N7N O20N 1.231(7) . ? N7N O21N 1.254(7) . ? N7N O19N 1.302(6) . ? 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 O2A Ga1 O2H 98.98(13) . . ? O2A Ga1 N2H 96.20(14) . . ? O2H Ga1 N2H 78.68(15) . . ? O2A Ga1 N2A 78.33(14) . . ? O2H Ga1 N2A 96.15(14) . . ? N2H Ga1 N2A 171.90(15) . . ? O2A Ga1 N1A 162.22(15) . . ? O2H Ga1 N1A 88.24(15) . . ? N2H Ga1 N1A 101.16(17) . . ? N2A Ga1 N1A 84.78(16) . . ? O2A Ga1 N1H 88.64(15) . . ? O2H Ga1 N1H 162.23(15) . . ? N2H Ga1 N1H 84.58(16) . . ? N2A Ga1 N1H 101.12(16) . . ? N1A Ga1 N1H 89.19(17) . . ? C7A O1A Ga2 113.5(3) . . ? C8A O2A Ga1 114.5(3) . . ? C1A N1A Ga1 117.4(3) . . ? C7A N2A N3A 112.4(4) . . ? C7A N2A Ga1 132.2(3) . . ? N3A N2A Ga1 114.6(3) . . ? C8A N3A N2A 108.4(4) . . ? C8A N3A Ga2 139.9(3) . . ? N2A N3A Ga2 110.6(3) . . ? C2A C1A C6A 117.9(5) . . ? C2A C1A N1A 122.2(4) . . ? C6A C1A N1A 119.9(5) . . ? C1A C2A C3A 120.1(5) . . ? C1A C2A C7A 123.6(5) . . ? C3A C2A C7A 116.1(5) . . ? C4A C3A C2A 121.1(6) . . ? C5A C4A C3A 117.8(6) . . ? C4A C5A C6A 122.8(6) . . ? C5A C6A C1A 120.3(6) . . ? O1A C7A N2A 122.6(5) . . ? O1A C7A C2A 118.3(5) . . ? N2A C7A C2A 118.9(5) . . ? O2A C8A N3A 122.7(4) . . ? O2A C8A C9A 118.8(4) . . ? N3A C8A C9A 118.5(4) . . ? C13A C9A C8A 114.3(4) . . ? C13A C9A C10A 103.8(4) . . ? C8A C9A C10A 113.0(4) . . ? C11A C10A C9A 105.1(4) . . ? C10A C11A C12A 106.9(4) . . ? C11A C12A C13A 106.0(4) . . ? C9A C13A C12A 102.9(4) . . ? O2B Ga2 O1A 177.53(14) . . ? O2B Ga2 O4B 91.55(16) . . ? O1A Ga2 O4B 86.76(16) . . ? O2B Ga2 O3B 87.38(15) . . ? O1A Ga2 O3B 90.69(15) . . ? O4B Ga2 O3B 85.84(15) . . ? O2B Ga2 N3A 101.63(15) . . ? O1A Ga2 N3A 79.87(14) . . ? O4B Ga2 N3A 165.54(16) . . ? O3B Ga2 N3A 88.79(14) . . ? O2B Ga2 N3B 79.05(14) . . ? O1A Ga2 N3B 102.82(15) . . ? O4B Ga2 N3B 92.55(15) . . ? O3B Ga2 N3B 166.30(15) . . ? N3A Ga2 N3B 95.77(14) . . ? C8B O1B Ga3 114.6(3) . . ? C7B O2B Ga2 115.4(3) . . ? C14B O3B Ga2 124.0(4) . . ? C1B N1B Ga3 117.9(3) . . ? C7B N2B N3B 113.7(4) . . ? C7B N2B Ga3 133.4(3) . . ? N3B N2B Ga3 112.7(3) . . ? C8B N3B N2B 111.0(4) . . ? C8B N3B Ga2 138.4(3) . . ? N2B N3B Ga2 109.6(3) . . ? C2B C1B C6B 119.7(5) . . ? C2B C1B N1B 121.2(5) . . ? C6B C1B N1B 118.9(5) . . ? C1B C2B C3B 119.3(5) . . ? C1B C2B C7B 122.9(5) . . ? C3B C2B C7B 117.4(5) . . ? C4B C3B C2B 120.8(5) . . ? C3B C4B C5B 120.5(6) . . ? C4B C5B C6B 120.8(6) . . ? C5B C6B C1B 118.9(6) . . ? O2B C7B N2B 122.0(5) . . ? O2B C7B C2B 117.4(5) . . ? N2B C7B C2B 120.3(5) . . ? O1B C8B N3B 120.7(4) . . ? O1B C8B C9B 120.0(4) . . ? N3B C8B C9B 119.3(4) . . ? C8B C9B C10B 112.8(4) . . ? C8B C9B C13B 111.5(4) . . ? C10B C9B C13B 102.8(4) . . ? C11B C10B C9B 102.0(5) . . ? C12B C11B C10B 107.8(5) . . ? C11B C12B C13B 105.5(5) . . ? C12B C13B C9B 106.0(5) . . ? O2C Ga3 O1B 99.10(13) . . ? O2C Ga3 N2C 78.78(14) . . ? O1B Ga3 N2C 96.57(15) . . ? O2C Ga3 N2B 98.57(14) . . ? O1B Ga3 N2B 78.57(14) . . ? N2C Ga3 N2B 174.10(15) . . ? O2C Ga3 N1C 163.28(15) . . ? O1B Ga3 N1C 88.29(15) . . ? N2C Ga3 N1C 85.51(16) . . ? N2B Ga3 N1C 97.59(16) . . ? O2C Ga3 N1B 87.56(15) . . ? O1B Ga3 N1B 162.06(15) . . ? N2C Ga3 N1B 101.08(17) . . ? N2B Ga3 N1B 83.99(16) . . ? N1C Ga3 N1B 89.88(16) . . ? C7C O1C Ga4 115.1(3) . . ? C8C O2C Ga3 113.3(3) . . ? C1C N1C Ga3 120.6(3) . . ? C7C N2C N3C 114.1(4) . . ? C7C N2C Ga3 132.5(3) . . ? N3C N2C Ga3 113.4(3) . . ? C8C N3C N2C 111.7(4) . . ? C8C N3C Ga4 137.5(3) . . ? N2C N3C Ga4 109.6(3) . . ? C2C C1C C6C 120.0(5) . . ? C2C C1C N1C 121.9(5) . . ? C6C C1C N1C 118.1(5) . . ? C1C C2C C3C 119.8(5) . . ? C1C C2C C7C 124.1(5) . . ? C3C C2C C7C 116.1(5) . . ? C4C C3C C2C 118.0(6) . . ? C3C C4C C5C 123.1(6) . . ? C6C C5C C4C 118.3(6) . . ? C5C C6C C1C 120.6(6) . . ? O1C C7C N2C 121.4(5) . . ? O1C C7C C2C 117.5(5) . . ? N2C C7C C2C 120.7(5) . . ? N3C C8C O2C 121.6(5) . . ? N3C C8C C9C 120.4(5) . . ? O2C C8C C9C 117.9(4) . . ? C8C C9C C13C 112.7(4) . . ? C8C C9C C10C 112.9(4) . . ? C13C C9C C10C 103.7(4) . . ? C9C C10C C11C 101.3(4) . . ? C12C C11C C10C 108.3(5) . . ? C11C C12C C13C 105.6(5) . . ? C9C C13C C12C 104.9(5) . . ? O1C Ga4 O1D 178.73(15) . . ? O1C Ga4 O4D 86.78(16) . . ? O1D Ga4 O4D 91.97(16) . . ? O1C Ga4 O3D 91.99(16) . . ? O1D Ga4 O3D 88.14(16) . . ? O4D Ga4 O3D 87.40(16) . . ? O1C Ga4 N3D 100.95(15) . . ? O1D Ga4 N3D 78.86(15) . . ? O4D Ga4 N3D 90.95(16) . . ? O3D Ga4 N3D 166.84(16) . . ? O1C Ga4 N3C 79.78(15) . . ? O1D Ga4 N3C 101.49(15) . . ? O4D Ga4 N3C 165.65(17) . . ? O3D Ga4 N3C 88.07(15) . . ? N3D Ga4 N3C 96.47(16) . . ? C7D O1D Ga4 115.6(3) . . ? C8D O2D Ga5 113.4(3) . . ? C14D O3D Ga4 125.6(7) . . ? C1D N1D Ga5 117.4(3) . . ? C7D N2D N3D 114.3(4) . . ? C7D N2D Ga5 132.3(3) . . ? N3D N2D Ga5 113.2(3) . . ? C8D N3D N2D 110.3(4) . . ? C8D N3D Ga4 138.9(3) . . ? N2D N3D Ga4 110.2(3) . . ? N1D C1D C6D 119.4(5) . . ? N1D C1D C2D 122.6(5) . . ? C6D C1D C2D 118.0(5) . . ? C3D C2D C1D 120.0(5) . . ? C3D C2D C7D 117.3(5) . . ? C1D C2D C7D 122.5(5) . . ? C2D C3D C4D 120.8(5) . . ? C5D C4D C3D 119.6(6) . . ? C6D C5D C4D 120.9(6) . . ? C5D C6D C1D 120.5(6) . . ? O1D C7D N2D 120.8(5) . . ? O1D C7D C2D 118.0(5) . . ? N2D C7D C2D 121.0(5) . . ? O2D C8D N3D 122.9(5) . . ? O2D C8D C9D 117.4(5) . . ? N3D C8D C9D 119.7(4) . . ? C13D C9D C10D 103.5(5) . . ? C13D C9D C8D 114.5(4) . . ? C10D C9D C8D 109.8(4) . . ? C11D C10D C9D 103.9(5) . . ? C10D C11D C12D 107.4(5) . . ? C13D C12D C11D 104.9(5) . . ? C9D C13D C12D 105.2(5) . . ? O2D Ga5 O2E 100.41(13) . . ? O2D Ga5 N2E 96.26(15) . . ? O2E Ga5 N2E 77.74(16) . . ? O2D Ga5 N2D 78.65(15) . . ? O2E Ga5 N2D 97.44(15) . . ? N2E Ga5 N2D 172.36(16) . . ? O2D Ga5 N1D 162.44(15) . . ? O2E Ga5 N1D 88.56(15) . . ? N2E Ga5 N1D 100.41(16) . . ? N2D Ga5 N1D 85.27(17) . . ? O2D Ga5 N1E 89.36(16) . . ? O2E Ga5 N1E 161.12(15) . . ? N2E Ga5 N1E 85.21(18) . . ? N2D Ga5 N1E 100.32(17) . . ? N1D Ga5 N1E 86.58(17) . . ? C7E O1E Ga6 114.7(4) . . ? C8E O2E Ga5 114.1(3) . . ? C1E N1E Ga5 117.5(3) . . ? C7E N2E N3E 113.6(4) . . ? C7E N2E Ga5 131.4(4) . . ? N3E N2E Ga5 114.4(3) . . ? C8E N3E N2E 110.5(4) . . ? C8E N3E Ga6 139.3(4) . . ? N2E N3E Ga6 109.7(3) . . ? C6E C1E C2E 124.3(7) . . ? C6E C1E N1E 116.2(7) . . ? C2E C1E N1E 119.3(5) . . ? C1E C2E C3E 118.4(7) . . ? C1E C2E C7E 125.4(6) . . ? C3E C2E C7E 116.1(7) . . ? C4E C3E C2E 112.5(9) . . ? C5E C4E C3E 126.6(11) . . ? C4E C5E C6E 121.0(12) . . ? C1E C6E C5E 117.2(10) . . ? O1E C7E N2E 121.8(6) . . ? O1E C7E C2E 117.9(6) . . ? N2E C7E C2E 120.0(6) . . ? O2E C8E N3E 122.1(5) . . ? O2E C8E C9E 119.5(5) . . ? N3E C8E C9E 118.5(5) . . ? C13E C9E C8E 109.7(6) . . ? C13E C9E C10E 113.7(9) . . ? C8E C9E C10E 111.8(5) . . ? C11E C10E C9E 113.3(11) . . ? C10E C11E C12E 97.2(11) . . ? C11E C12E C13E 113.9(10) . . ? C9E C13E C12E 96.1(9) . . ? O1F Ga6 O1E 176.69(15) . . ? O1F Ga6 O4F 92.2(2) . . ? O1E Ga6 O4F 86.6(2) . . ? O1F Ga6 O3F 85.53(18) . . ? O1E Ga6 O3F 91.33(18) . . ? O4F Ga6 O3F 86.36(17) . . ? O1F Ga6 N3F 80.06(18) . . ? O1E Ga6 N3F 102.98(18) . . ? O4F Ga6 N3F 89.23(17) . . ? O3F Ga6 N3F 164.76(19) . . ? O1F Ga6 N3E 101.77(18) . . ? O1E Ga6 N3E 79.28(17) . . ? O4F Ga6 N3E 165.4(2) . . ? O3F Ga6 N3E 90.47(15) . . ? N3F Ga6 N3E 97.27(16) . . ? C7F O1F Ga6 115.2(4) . . ? C8F O2F Ga7 115.5(3) . . ? C14F O3F Ga6 123.3(4) . . ? C15F O4F Ga6 123.8(4) . . ? C1F N1F Ga7 119.6(3) . . ? C7F N2F N3F 113.7(5) . . ? C7F N2F Ga7 133.9(4) . . ? N3F N2F Ga7 112.4(3) . . ? C8F N3F N2F 112.2(4) . . ? C8F N3F Ga6 138.3(4) . . ? N2F N3F Ga6 109.1(3) . . ? C2F C1F C6F 123.2(6) . . ? C2F C1F N1F 119.3(6) . . ? C6F C1F N1F 117.4(5) . . ? C1F C2F C3F 114.6(7) . . ? C1F C2F C7F 126.4(5) . . ? C3F C2F C7F 119.0(6) . . ? C2F C3F C4F 121.0(7) . . ? C5F C4F C3F 120.7(8) . . ? C4F C5F C6F 121.8(9) . . ? C5F C6F C1F 118.5(7) . . ? O1F C7F N2F 121.7(6) . . ? O1F C7F C2F 118.7(5) . . ? N2F C7F C2F 119.0(5) . . ? O2F C8F N3F 120.0(5) . . ? O2F C8F C9F 119.3(5) . . ? N3F C8F C9F 120.6(5) . . ? C8F C9F C13F 117.5(6) . . ? C8F C9F C10F 113.7(5) . . ? C13F C9F C10F 101.2(5) . . ? C11F C10F C9F 106.0(6) . . ? C10F C11F C12F 106.6(7) . . ? C13F C12F C11F 104.8(6) . . ? C12F C13F C9F 107.6(7) . . ? O2F Ga7 O2G 99.46(17) . . ? O2F Ga7 N2F 78.61(17) . . ? O2G Ga7 N2F 96.57(16) . . ? O2F Ga7 N2G 97.81(16) . . ? O2G Ga7 N2G 77.05(16) . . ? N2F Ga7 N2G 172.18(16) . . ? O2F Ga7 N1G 88.84(16) . . ? O2G Ga7 N1G 161.53(16) . . ? N2F Ga7 N1G 101.25(16) . . ? N2G Ga7 N1G 85.53(16) . . ? O2F Ga7 N1F 162.33(16) . . ? O2G Ga7 N1F 89.04(17) . . ? N2F Ga7 N1F 85.07(18) . . ? N2G Ga7 N1F 99.20(17) . . ? N1G Ga7 N1F 87.72(16) . . ? C7G O1G Ga8 116.2(3) . . ? C8G O2G Ga7 115.3(3) . . ? C1G N1G Ga7 119.5(3) . . ? C7G N2G N3G 115.0(4) . . ? C7G N2G Ga7 131.0(4) . . ? N3G N2G Ga7 114.0(3) . . ? C8G N3G N2G 110.0(4) . . ? C8G N3G Ga8 139.2(3) . . ? N2G N3G Ga8 109.4(3) . . ? C2G C1G C6G 120.4(5) . . ? C2G C1G N1G 120.4(5) . . ? C6G C1G N1G 119.1(5) . . ? C1G C2G C3G 118.4(5) . . ? C1G C2G C7G 124.8(5) . . ? C3G C2G C7G 116.6(5) . . ? C4G C3G C2G 121.4(6) . . ? C3G C4G C5G 119.8(6) . . ? C6G C5G C4G 119.8(6) . . ? C5G C6G C1G 120.1(6) . . ? O1G C7G N2G 119.4(5) . . ? O1G C7G C2G 119.2(5) . . ? N2G C7G C2G 121.3(5) . . ? O2G C8G N3G 121.7(5) . . ? O2G C8G C9G 119.0(5) . . ? N3G C8G C9G 119.3(5) . . ? C8G C9G C10G 112.4(5) . . ? C8G C9G C13G 112.1(6) . . ? C10G C9G C13G 102.3(5) . . ? C9G C10G C11G 102.5(5) . . ? C10G C11G C12G 104.0(6) . . ? C13G C12G C11G 107.2(5) . . ? C12G C13G C9G 102.7(6) . . ? O1G Ga8 O1H 178.53(16) . . ? O1G Ga8 O3H 91.31(16) . . ? O1H Ga8 O3H 87.31(16) . . ? O1G Ga8 O4H 87.83(16) . . ? O1H Ga8 O4H 91.59(17) . . ? O3H Ga8 O4H 86.48(16) . . ? O1G Ga8 N3H 101.54(16) . . ? O1H Ga8 N3H 79.81(16) . . ? O3H Ga8 N3H 166.49(17) . . ? O4H Ga8 N3H 89.80(16) . . ? O1G Ga8 N3G 79.99(15) . . ? O1H Ga8 N3G 100.50(16) . . ? O3H Ga8 N3G 89.90(17) . . ? O4H Ga8 N3G 167.21(16) . . ? N3H Ga8 N3G 96.40(16) . . ? C7H O1H Ga8 114.4(3) . . ? C8H O2H Ga1 113.7(3) . . ? C14H O3H Ga8 124.7(4) . . ? C15H O4H Ga8 122.2(4) . . ? C1H N1H Ga1 118.3(3) . . ? C7H N2H N3H 112.6(4) . . ? C7H N2H Ga1 134.0(3) . . ? N3H N2H Ga1 113.3(3) . . ? C8H N3H N2H 110.3(4) . . ? C8H N3H Ga8 138.8(3) . . ? N2H N3H Ga8 109.8(3) . . ? C6H C1H N1H 119.7(5) . . ? C6H C1H C2H 118.7(5) . . ? N1H C1H C2H 121.6(5) . . ? C3H C2H C1H 120.6(5) . . ? C3H C2H C7H 115.5(5) . . ? C1H C2H C7H 123.7(5) . . ? C2H C3H C4H 119.2(6) . . ? C5H C4H C3H 119.7(6) . . ? C4H C5H C6H 122.1(6) . . ? C1H C6H C5H 119.6(5) . . ? O1H C7H N2H 123.1(5) . . ? O1H C7H C2H 118.5(5) . . ? N2H C7H C2H 118.3(5) . . ? O2H C8H N3H 121.7(4) . . ? O2H C8H C9H 118.1(5) . . ? N3H C8H C9H 120.2(4) . . ? C8H C9H C13H 112.6(4) . . ? C8H C9H C10H 112.9(4) . . ? C13H C9H C10H 102.9(4) . . ? C11H C10H C9H 102.4(4) . . ? C10H C11H C12H 107.4(4) . . ? C13H C12H C11H 105.7(4) . . ? C12H C13H C9H 103.1(4) . . ? O3N N1N O2N 121.2(4) . . ? O3N N1N O1N 121.7(4) . . ? O2N N1N O1N 117.1(4) . . ? O6N N2N O5N 122.0(4) . . ? O6N N2N O4N 119.9(4) . . ? O5N N2N O4N 118.1(5) . . ? O8N N3N O7N 121.1(4) . . ? O8N N3N O9N 120.1(5) . . ? O7N N3N O9N 118.7(4) . . ? O12N N4N O11N 121.7(4) . . ? O12N N4N O10N 119.8(5) . . ? O11N N4N O10N 118.4(4) . . ? O14N N5N O15N 120.5(5) . . ? O14N N5N O13N 118.4(6) . . ? O15N N5N O13N 121.1(5) . . ? O17N N6N O18N 121.6(6) . . ? O17N N6N O16N 121.6(7) . . ? O18N N6N O16N 116.4(7) . . ? O20N N7N O21N 122.6(6) . . ? O20N N7N O19N 120.7(6) . . ? O21N N7N O19N 116.7(6) . . ? _diffrn_measured_fraction_theta_max 0.937 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.937 _refine_diff_density_max 0.564 _refine_diff_density_min -0.547 _refine_diff_density_rms 0.069 #===END data_p6_49mo_complex3 _database_code_depnum_ccdc_archive 'CCDC 648053' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C407 H612 Ga28 N112 O193' _chemical_formula_weight 12114.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M C2/c 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 73.383(15) _cell_length_b 37.028(7) _cell_length_c 40.988(8) _cell_angle_alpha 90.00 _cell_angle_beta 110.56(3) _cell_angle_gamma 90.00 _cell_volume 104279(36) _cell_formula_units_Z 8 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 105910 _cell_measurement_theta_min 1.59 _cell_measurement_theta_max 25.95 _exptl_crystal_description plate _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.543 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 50000 _exptl_absorpt_coefficient_mu 1.522 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.6582 _exptl_absorpt_correction_T_max 0.8039 _exptl_absorpt_process_details HKL2000-Scalepack _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.70000 _diffrn_radiation_type synchrotron _diffrn_radiation_source 'Fixed gap multiple wiggler beamline' _diffrn_radiation_monochromator 'Pt coated Si double crystal monochromator' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 186273 _diffrn_reflns_av_R_equivalents 0.0480 _diffrn_reflns_av_sigmaI/netI 0.0812 _diffrn_reflns_limit_h_min -91 _diffrn_reflns_limit_h_max 91 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 46 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 25.95 _reflns_number_total 105910 _reflns_number_gt 67823 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'PAL ADSC Quantum-210 ADX Program' _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics ORTEP3 _computing_publication_material WinGX _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 fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1146P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment riding _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 105910 _refine_ls_number_parameters 6774 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.1061 _refine_ls_R_factor_gt 0.0614 _refine_ls_wR_factor_ref 0.1984 _refine_ls_wR_factor_gt 0.1745 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.086 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ga1A Ga 0.005318(8) 0.679861(17) 0.961714(16) 0.023 Uani 1 1 d . . . Ga2A Ga 0.017738(9) 0.560129(18) 0.936207(18) 0.029 Uani 1 1 d . . . Ga3A Ga 0.042170(11) 0.465888(19) 0.88369(2) 0.042 Uani 1 1 d . . . Ga4A Ga 0.089670(9) 0.513674(18) 0.840878(18) 0.030 Uani 1 1 d . . . Ga5A Ga 0.129796(9) 0.602980(18) 0.817577(18) 0.029 Uani 1 1 d . . . Ga6A Ga 0.119125(7) 0.722589(16) 0.850274(14) 0.017 Uani 1 1 d . . . Ga7A Ga 0.090490(8) 0.819534(15) 0.892975(15) 0.019 Uani 1 1 d . . . Ga8A Ga 0.044632(7) 0.771010(15) 0.939109(14) 0.016 Uani 1 1 d . . . O1A O -0.01505(5) 0.65530(11) 0.92368(10) 0.029 Uani 1 1 d . . . O2A O 0.04117(5) 0.59039(10) 0.95664(10) 0.029 Uani 1 1 d . . . O3A O 0.04829(7) 0.46438(11) 0.93350(13) 0.042 Uani 1 1 d . . . O4A O 0.01433(6) 0.56708(11) 0.88693(11) 0.034 Uani 1 1 d . . . O5A O 0.03632(6) 0.46573(12) 0.83407(13) 0.046 Uani 1 1 d . . . O6A O 0.09296(6) 0.52704(11) 0.88950(11) 0.035 Uani 1 1 d . . . O7A O 0.14197(5) 0.56722(11) 0.85343(11) 0.031 Uani 1 1 d . . . O8A O 0.07583(6) 0.55670(11) 0.81632(12) 0.036 Uani 1 1 d . . . O9A O 0.11858(6) 0.63877(11) 0.78079(10) 0.032 Uani 1 1 d . . . O10A O 0.12231(5) 0.68499(10) 0.88602(9) 0.022 Uani 1 1 d . . . O11A O 0.11807(5) 0.81005(10) 0.91581(10) 0.023 Uani 1 1 d . . . O12A O 0.09053(5) 0.72616(10) 0.82957(9) 0.020 Uani 1 1 d . . . O13A O 0.06335(5) 0.83050(10) 0.86925(9) 0.021 Uani 1 1 d . . . O14A O 0.07097(5) 0.75045(10) 0.95793(9) 0.020 Uani 1 1 d . . . O15A O 0.02393(5) 0.70447(10) 1.00153(9) 0.025 Uani 1 1 d . . . O16A O 0.03150(5) 0.73805(10) 0.89978(9) 0.024 Uani 1 1 d . B . O17A O -0.01504(5) 0.71635(11) 0.95915(11) 0.034 Uani 1 1 d . . . O18A O -0.00247(6) 0.65326(11) 0.99760(10) 0.029 Uani 1 1 d . . . O19A O 0.01604(9) 0.44125(16) 0.87300(17) 0.076 Uani 1 1 d . . . O20A O 0.05472(9) 0.41810(14) 0.88788(17) 0.068 Uani 1 1 d . . . O21A O 0.13145(6) 0.57034(12) 0.78072(12) 0.042 Uani 1 1 d . . . O22A O 0.15714(6) 0.61839(11) 0.82334(13) 0.040 Uani 1 1 d . . . O23A O 0.09661(6) 0.85376(10) 0.86056(11) 0.030 Uani 1 1 d . . . O24A O 0.09443(5) 0.86108(10) 0.92690(11) 0.028 Uani 1 1 d . . . N1A N -0.01114(7) 0.54212(14) 0.92226(15) 0.040 Uani 1 1 d . . . H1A1 H -0.0116 0.5183 0.9156 0.048 Uiso 1 1 calc R . . H1A2 H -0.0145 0.5428 0.9418 0.048 Uiso 1 1 calc R . . N2A N 0.00578(6) 0.60812(13) 0.93864(12) 0.026 Uani 1 1 d . . . N3A N 0.01951(6) 0.63436(12) 0.95713(11) 0.023 Uani 1 1 d . . . N4A N 0.02224(8) 0.53872(14) 0.98473(14) 0.039 Uani 1 1 d . . . H4A1 H 0.0218 0.5576 0.9990 0.047 Uiso 1 1 calc R . . H4A2 H 0.0118 0.5241 0.9827 0.047 Uiso 1 1 calc R . . N5A N 0.03108(7) 0.51681(13) 0.92671(13) 0.029 Uani 1 1 d . . . N6A N 0.02865(7) 0.51244(14) 0.89090(13) 0.033 Uani 1 1 d . . . N7A N 0.08141(7) 0.48692(16) 0.79309(14) 0.042 Uani 1 1 d . . . H7A1 H 0.0877 0.4980 0.7799 0.050 Uiso 1 1 calc R . . H7A2 H 0.0862 0.4637 0.7973 0.050 Uiso 1 1 calc R . . N8A N 0.06632(7) 0.49089(13) 0.84659(14) 0.032 Uani 1 1 d . . . N9A N 0.06709(7) 0.49005(14) 0.88147(14) 0.034 Uani 1 1 d . . . N10A N 0.10976(7) 0.47278(14) 0.86140(15) 0.040 Uani 1 1 d . . . H10A H 0.1044 0.4574 0.8732 0.048 Uiso 1 1 calc R . . H10B H 0.1108 0.4600 0.8429 0.048 Uiso 1 1 calc R . . N11A N 0.11172(6) 0.54347(12) 0.83840(13) 0.027 Uani 1 1 d . . . N12A N 0.10587(7) 0.57485(13) 0.81856(13) 0.029 Uani 1 1 d . . . N13A N 0.12121(6) 0.74973(12) 0.80670(11) 0.020 Uani 1 1 d . . . H13A H 0.1183 0.7737 0.8083 0.025 Uiso 1 1 calc R . . H13B H 0.1339 0.7486 0.8078 0.025 Uiso 1 1 calc R . . N14A N 0.12153(6) 0.67801(12) 0.82460(11) 0.021 Uani 1 1 d . . . N15A N 0.12737(6) 0.64728(13) 0.84632(12) 0.024 Uani 1 1 d . . . N16A N 0.14843(6) 0.73469(13) 0.87504(11) 0.022 Uani 1 1 d . . . H16A H 0.1554 0.7146 0.8734 0.027 Uiso 1 1 calc R . . H16B H 0.1515 0.7527 0.8624 0.027 Uiso 1 1 calc R . . N17A N 0.11369(5) 0.76397(11) 0.87721(10) 0.015 Uani 1 1 d . . . N18A N 0.09417(6) 0.77653(11) 0.86361(11) 0.018 Uani 1 1 d . . . N19A N 0.02225(6) 0.80824(12) 0.91759(10) 0.019 Uani 1 1 d . . . H19A H 0.0115 0.8005 0.9222 0.023 Uiso 1 1 calc R . . H19B H 0.0260 0.8299 0.9289 0.023 Uiso 1 1 calc R . . N20A N 0.05817(5) 0.79776(12) 0.91177(11) 0.017 Uani 1 1 d . . . N21A N 0.07845(6) 0.79253(12) 0.92390(11) 0.019 Uani 1 1 d . . . N22A N 0.05124(6) 0.80022(12) 0.98599(10) 0.019 Uani 1 1 d . . . H22A H 0.0607 0.8169 0.9867 0.023 Uiso 1 1 calc R . . H22B H 0.0403 0.8129 0.9850 0.023 Uiso 1 1 calc R . . N23A N 0.03174(6) 0.73644(12) 0.96116(10) 0.019 Uani 1 1 d . . . N24A N 0.01813(6) 0.71311(12) 0.93683(11) 0.023 Uani 1 1 d . B . C1A C -0.02569(9) 0.56146(18) 0.89504(18) 0.039 Uani 1 1 d . . . C2A C -0.02635(8) 0.59924(17) 0.89577(17) 0.034 Uani 1 1 d . . . C3A C -0.04135(9) 0.6169(2) 0.86998(18) 0.047 Uani 1 1 d . . . H3A H -0.0419 0.6425 0.8701 0.057 Uiso 1 1 calc R . . C4A C -0.05559(11) 0.5979(2) 0.8441(2) 0.061 Uani 1 1 d . . . H4A H -0.0659 0.6101 0.8268 0.074 Uiso 1 1 calc R . . C5A C -0.05424(11) 0.5608(2) 0.8441(2) 0.068 Uani 1 1 d . . . H5A H -0.0637 0.5475 0.8263 0.082 Uiso 1 1 calc R . . C6A C -0.03983(10) 0.5425(2) 0.8688(2) 0.053 Uani 1 1 d . . . H6A H -0.0394 0.5169 0.8682 0.064 Uiso 1 1 calc R . . C7A C -0.01120(8) 0.62178(17) 0.92119(15) 0.028 Uani 1 1 d . . . C8A C 0.03743(8) 0.62231(16) 0.96456(14) 0.026 Uani 1 1 d . . . C9A C 0.05411(8) 0.64686(18) 0.98314(18) 0.041 Uani 1 1 d . . . H9A H 0.0491 0.6712 0.9864 0.049 Uiso 1 1 calc R . . C10A C 0.06876(10) 0.6507(2) 0.9643(2) 0.058 Uani 1 1 d . . . H10C H 0.0659 0.6329 0.9451 0.070 Uiso 1 1 calc R . . H10D H 0.0680 0.6753 0.9543 0.070 Uiso 1 1 calc R . . C11A C 0.08878(12) 0.6442(3) 0.9906(3) 0.105 Uani 1 1 d . . . H11A H 0.0938 0.6203 0.9869 0.126 Uiso 1 1 calc R . . H11B H 0.0980 0.6630 0.9890 0.126 Uiso 1 1 calc R . . C12A C 0.08643(11) 0.6455(3) 1.0246(3) 0.111 Uani 1 1 d . . . H12A H 0.0876 0.6707 1.0333 0.133 Uiso 1 1 calc R . . H12B H 0.0965 0.6306 1.0418 0.133 Uiso 1 1 calc R . . C13A C 0.06642(11) 0.6308(3) 1.0189(2) 0.083 Uani 1 1 d . . . H13C H 0.0616 0.6390 1.0374 0.099 Uiso 1 1 calc R . . H13D H 0.0663 0.6041 1.0182 0.099 Uiso 1 1 calc R . . C14A C 0.03967(10) 0.51813(19) 1.00290(17) 0.041 Uani 1 1 d . . . C15A C 0.04787(9) 0.49445(18) 0.98503(18) 0.038 Uani 1 1 d . . . C16A C 0.06384(11) 0.4729(2) 1.0036(2) 0.053 Uani 1 1 d . . . H16C H 0.0694 0.4566 0.9918 0.064 Uiso 1 1 calc R . . C17A C 0.07161(12) 0.4759(2) 1.0405(2) 0.068 Uani 1 1 d . . . H17A H 0.0825 0.4617 1.0536 0.082 Uiso 1 1 calc R . . C18A C 0.06329(12) 0.4999(2) 1.0574(2) 0.063 Uani 1 1 d . . . H18A H 0.0687 0.5020 1.0820 0.075 Uiso 1 1 calc R . . C19A C 0.04738(11) 0.5205(2) 1.03890(19) 0.050 Uani 1 1 d . . . H19C H 0.0417 0.5364 1.0509 0.060 Uiso 1 1 calc R . . C20A C 0.04165(9) 0.49168(18) 0.94653(18) 0.037 Uani 1 1 d . . . C21A C 0.01975(8) 0.54061(16) 0.87227(16) 0.030 Uani 1 1 d . B . C22A C 0.01623(10) 0.5426(2) 0.83469(17) 0.041 Uani 1 1 d . . . H22C H 0.0169 0.5178 0.8255 0.049 Uiso 1 1 calc R A 1 C23A C -0.00359(12) 0.5599(3) 0.8137(2) 0.061 Uani 0.53 1 d P B 1 H23A H -0.0053 0.5830 0.8244 0.074 Uiso 0.53 1 calc PR B 1 H23B H -0.0144 0.5435 0.8128 0.074 Uiso 0.53 1 calc PR B 1 C24A C -0.0029(2) 0.5664(5) 0.7756(4) 0.061 Uani 0.53 1 d P B 1 H24A H -0.0070 0.5446 0.7609 0.073 Uiso 0.53 1 calc PR B 1 H24B H -0.0112 0.5870 0.7639 0.073 Uiso 0.53 1 calc PR B 1 C25A C 0.01850(18) 0.5746(4) 0.7838(3) 0.044 Uani 0.53 1 d P B 1 H25A H 0.0201 0.6001 0.7780 0.053 Uiso 0.53 1 calc PR B 1 H25B H 0.0237 0.5590 0.7695 0.053 Uiso 0.53 1 calc PR B 1 C26A C 0.03095(12) 0.5671(2) 0.8269(2) 0.058 Uani 0.53 1 d P B 1 H26A H 0.0435 0.5546 0.8308 0.069 Uiso 0.53 1 calc PR B 1 H26B H 0.0333 0.5897 0.8406 0.069 Uiso 0.53 1 calc PR B 1 C423 C -0.00359(12) 0.5599(3) 0.8137(2) 0.061 Uani 0.47 1 d P B 2 H42A H -0.0136 0.5554 0.8243 0.074 Uiso 0.47 1 calc PR B 2 H42B H -0.0085 0.5525 0.7890 0.074 Uiso 0.47 1 calc PR B 2 C424 C 0.0045(2) 0.6014(5) 0.8193(5) 0.067 Uani 0.47 1 d P B 2 H42C H -0.0004 0.6143 0.7967 0.080 Uiso 0.47 1 calc PR B 2 H42D H -0.0006 0.6139 0.8356 0.080 Uiso 0.47 1 calc PR B 2 C425 C 0.0267(2) 0.6030(6) 0.8335(6) 0.077 Uani 0.47 1 d P B 2 H42E H 0.0317 0.6207 0.8207 0.093 Uiso 0.47 1 calc PR B 2 H42F' H 0.0318 0.6087 0.8587 0.093 Uiso 0.47 1 calc PR B 2 C426 C 0.03095(12) 0.5671(2) 0.8269(2) 0.058 Uani 0.47 1 d P B 2 H42G H 0.0444 0.5606 0.8419 0.069 Uiso 0.47 1 calc PR B 2 H42H H 0.0299 0.5644 0.8022 0.069 Uiso 0.47 1 calc PR B 2 C27A C 0.06088(9) 0.48455(19) 0.77186(19) 0.043 Uani 1 1 d . . . C28A C 0.04689(9) 0.47840(19) 0.78613(18) 0.041 Uani 1 1 d . . . C29A C 0.02736(10) 0.4727(2) 0.7632(2) 0.058 Uani 1 1 d . . . H29A H 0.0175 0.4676 0.7726 0.070 Uiso 1 1 calc R . . C30A C 0.02276(11) 0.4743(3) 0.7285(2) 0.077 Uani 1 1 d . . . H30A H 0.0097 0.4706 0.7136 0.093 Uiso 1 1 calc R . . C31A C 0.03694(12) 0.4814(3) 0.7140(2) 0.078 Uani 1 1 d . . . H31A H 0.0336 0.4827 0.6894 0.093 Uiso 1 1 calc R . . C32A C 0.05578(11) 0.4864(2) 0.7358(2) 0.061 Uani 1 1 d . . . H32A H 0.0655 0.4913 0.7261 0.074 Uiso 1 1 calc R . . C33A C 0.05005(9) 0.47755(17) 0.82380(19) 0.040 Uani 1 1 d . . . C34A C 0.08189(9) 0.50914(17) 0.90151(18) 0.037 Uani 1 1 d . . . C35A C 0.08697(10) 0.5092(2) 0.94028(18) 0.045 Uani 1 1 d . . . H35A H 0.0780 0.4923 0.9463 0.053 Uiso 1 1 calc R . . C36A C 0.08599(10) 0.5464(2) 0.95609(19) 0.050 Uani 1 1 d . . . H36A H 0.0724 0.5531 0.9527 0.059 Uiso 1 1 calc R . . H36B H 0.0918 0.5652 0.9457 0.059 Uiso 1 1 calc R . . C37A C 0.09819(12) 0.5409(2) 0.9955(2) 0.063 Uani 1 1 d . . . H37A H 0.1057 0.5630 1.0053 0.075 Uiso 1 1 calc R . . H37B H 0.0895 0.5355 1.0087 0.075 Uiso 1 1 calc R . . C38A C 0.11219(13) 0.5088(3) 0.9979(2) 0.073 Uani 1 1 d . . . H38A H 0.1259 0.5164 1.0090 0.088 Uiso 1 1 calc R . . H38B H 0.1095 0.4887 1.0114 0.088 Uiso 1 1 calc R . . C39A C 0.10808(12) 0.4975(2) 0.96022(19) 0.056 Uani 1 1 d . . . H39A H 0.1095 0.4710 0.9586 0.067 Uiso 1 1 calc R . . H39B H 0.1171 0.5097 0.9507 0.067 Uiso 1 1 calc R . . C40A C 0.12934(10) 0.48083(18) 0.88443(19) 0.041 Uani 1 1 d . . . C41A C 0.13917(9) 0.51179(17) 0.88064(17) 0.035 Uani 1 1 d . . . C42A C 0.15885(9) 0.51616(19) 0.90220(18) 0.042 Uani 1 1 d . . . H42O H 0.1659 0.5370 0.8998 0.051 Uiso 1 1 calc R . . C43A C 0.16785(12) 0.4903(2) 0.9267(2) 0.061 Uani 1 1 d . . . H43A H 0.1811 0.4932 0.9409 0.074 Uiso 1 1 calc R . . C44A C 0.15787(12) 0.4605(2) 0.9307(2) 0.066 Uani 1 1 d . . . H44A H 0.1643 0.4429 0.9477 0.079 Uiso 1 1 calc R . . C45A C 0.13865(11) 0.4557(2) 0.9102(2) 0.055 Uani 1 1 d . . . H45A H 0.1317 0.4353 0.9137 0.065 Uiso 1 1 calc R . . C46A C 0.13065(8) 0.54203(16) 0.85612(16) 0.030 Uani 1 1 d . . . C47A C 0.08669(8) 0.57914(17) 0.80772(17) 0.033 Uani 1 1 d . . . C48A C 0.07738(9) 0.60892(19) 0.7836(2) 0.045 Uani 1 1 d . . . H48A H 0.0876 0.6226 0.7779 0.054 Uiso 1 1 calc R . . C49A C 0.06227(13) 0.5958(2) 0.7500(2) 0.070 Uani 1 1 d . . . H49A H 0.0539 0.5771 0.7547 0.085 Uiso 1 1 calc R . . H49B H 0.0685 0.5856 0.7342 0.085 Uiso 1 1 calc R . . C50A C 0.05053(12) 0.6295(2) 0.7342(2) 0.063 Uani 1 1 d . . . H50A H 0.0564 0.6424 0.7192 0.076 Uiso 1 1 calc R . . H50B H 0.0369 0.6231 0.7201 0.076 Uiso 1 1 calc R . . C51A C 0.05118(12) 0.6524(2) 0.7648(3) 0.075 Uani 1 1 d . . . H51A H 0.0382 0.6533 0.7669 0.089 Uiso 1 1 calc R . . H51B H 0.0552 0.6773 0.7618 0.089 Uiso 1 1 calc R . . C52A C 0.06600(10) 0.63512(19) 0.7977(2) 0.051 Uani 1 1 d . . . H52A H 0.0747 0.6537 0.8126 0.061 Uiso 1 1 calc R . . H52B H 0.0593 0.6222 0.8114 0.061 Uiso 1 1 calc R . . C53A C 0.10889(7) 0.73642(16) 0.77281(13) 0.024 Uani 1 1 d . . . C54A C 0.10804(8) 0.69924(17) 0.76517(14) 0.027 Uani 1 1 d . . . C55A C 0.09699(9) 0.68834(19) 0.73140(15) 0.035 Uani 1 1 d . . . H55A H 0.0965 0.6635 0.7254 0.043 Uiso 1 1 calc R . . C56A C 0.08670(10) 0.7132(2) 0.70644(16) 0.042 Uani 1 1 d . . . H56A H 0.0792 0.7052 0.6837 0.050 Uiso 1 1 calc R . . C57A C 0.08730(9) 0.7488(2) 0.71426(16) 0.040 Uani 1 1 d . . . H57A H 0.0800 0.7657 0.6972 0.048 Uiso 1 1 calc R . . C58A C 0.09877(8) 0.76069(17) 0.74762(14) 0.028 Uani 1 1 d . . . H58A H 0.0996 0.7858 0.7529 0.034 Uiso 1 1 calc R . . C59A C 0.11681(8) 0.67104(15) 0.79104(14) 0.024 Uani 1 1 d . . . C60A C 0.12745(7) 0.65404(15) 0.87789(14) 0.022 Uani 1 1 d . . . C61A C 0.13420(9) 0.62553(17) 0.90519(16) 0.031 Uani 1 1 d . . . H61A H 0.1375 0.6031 0.8947 0.038 Uiso 1 1 calc R . . C62A C 0.11941(10) 0.6164(2) 0.92244(19) 0.052 Uani 1 1 d . . . H62A H 0.1135 0.6386 0.9278 0.062 Uiso 1 1 calc R . . H62B H 0.1089 0.6007 0.9072 0.062 Uiso 1 1 calc R . . C63A C 0.13141(12) 0.5967(2) 0.9557(2) 0.065 Uani 1 1 d . . . H63A H 0.1249 0.5973 0.9732 0.078 Uiso 1 1 calc R . . H63B H 0.1337 0.5713 0.9509 0.078 Uiso 1 1 calc R . . C64A C 0.15014(11) 0.6179(2) 0.9680(2) 0.062 Uani 1 1 d . . . H64A H 0.1614 0.6015 0.9783 0.074 Uiso 1 1 calc R . . H64B H 0.1500 0.6357 0.9859 0.074 Uiso 1 1 calc R . . C65A C 0.15177(11) 0.6370(3) 0.9364(2) 0.073 Uani 1 1 d . . . H65A H 0.1640 0.6300 0.9330 0.088 Uiso 1 1 calc R . . H65B H 0.1518 0.6635 0.9396 0.088 Uiso 1 1 calc R . . C66A C 0.15545(7) 0.74591(15) 0.91133(13) 0.022 Uani 1 1 d . . . C67A C 0.14480(7) 0.77076(15) 0.92383(13) 0.022 Uani 1 1 d . . . C68A C 0.15324(7) 0.78297(17) 0.95814(15) 0.030 Uani 1 1 d . . . H68A H 0.1466 0.8004 0.9668 0.036 Uiso 1 1 calc R . . C69A C 0.17096(8) 0.7703(2) 0.97952(16) 0.041 Uani 1 1 d . . . H69A H 0.1765 0.7792 1.0027 0.050 Uiso 1 1 calc R . . C70A C 0.18071(8) 0.74457(19) 0.96728(15) 0.038 Uani 1 1 d . . . H70A H 0.1927 0.7350 0.9824 0.045 Uiso 1 1 calc R . . C71A C 0.17301(8) 0.73285(17) 0.93315(15) 0.031 Uani 1 1 d . . . H71A H 0.1799 0.7157 0.9247 0.037 Uiso 1 1 calc R . . C72A C 0.12480(7) 0.78270(15) 0.90406(14) 0.021 Uani 1 1 d . . . C73A C 0.08341(7) 0.75482(14) 0.83821(13) 0.018 Uani 1 1 d . . . C74A C 0.06262(7) 0.76414(15) 0.81831(13) 0.022 Uani 1 1 d . . . H74A H 0.0595 0.7880 0.8265 0.027 Uiso 1 1 calc R . . C75A C 0.05802(8) 0.76566(19) 0.77901(15) 0.037 Uani 1 1 d . . . H75A H 0.0638 0.7448 0.7710 0.044 Uiso 1 1 calc R . . H75B H 0.0630 0.7883 0.7722 0.044 Uiso 1 1 calc R . . C76A C 0.03571(9) 0.7643(2) 0.76400(17) 0.046 Uani 1 1 d . . . H76A H 0.0302 0.7889 0.7623 0.055 Uiso 1 1 calc R . . H76B H 0.0312 0.7533 0.7405 0.055 Uiso 1 1 calc R . . C77A C 0.02949(9) 0.7416(2) 0.78868(17) 0.044 Uani 1 1 d . . . H77A H 0.0243 0.7180 0.7779 0.053 Uiso 1 1 calc R . . H77B H 0.0193 0.7541 0.7950 0.053 Uiso 1 1 calc R . . C78A C 0.04800(8) 0.73603(19) 0.82120(16) 0.036 Uani 1 1 d . . . H78A H 0.0451 0.7398 0.8428 0.043 Uiso 1 1 calc R . . H78B H 0.0532 0.7113 0.8215 0.043 Uiso 1 1 calc R . . C79A C 0.01638(7) 0.81474(14) 0.88036(13) 0.019 Uani 1 1 d . . . C80A C 0.03035(7) 0.82184(14) 0.86553(13) 0.017 Uani 1 1 d . . . C81A C 0.02388(8) 0.83103(15) 0.82984(14) 0.024 Uani 1 1 d . . . H81A H 0.0331 0.8374 0.8194 0.029 Uiso 1 1 calc R . . C82A C 0.00437(8) 0.83091(15) 0.81007(14) 0.025 Uani 1 1 d . . . H82A H 0.0002 0.8371 0.7861 0.031 Uiso 1 1 calc R . . C83A C -0.00933(8) 0.82185(15) 0.82489(14) 0.025 Uani 1 1 d . . . H83A H -0.0227 0.8203 0.8110 0.030 Uiso 1 1 calc R . . C84A C -0.00306(7) 0.81497(15) 0.86071(14) 0.023 Uani 1 1 d . . . H84A H -0.0124 0.8104 0.8715 0.027 Uiso 1 1 calc R . . C85A C 0.05161(7) 0.81731(14) 0.88331(13) 0.018 Uani 1 1 d . . . C86A C 0.08365(7) 0.76744(14) 0.94865(13) 0.018 Uani 1 1 d . . . C87A C 0.10463(7) 0.75882(16) 0.96671(13) 0.023 Uani 1 1 d . . . H87A H 0.1127 0.7773 0.9603 0.028 Uiso 1 1 calc R . . C88A C 0.11063(8) 0.72124(17) 0.95890(17) 0.034 Uani 1 1 d . . . H88A H 0.1001 0.7036 0.9562 0.041 Uiso 1 1 calc R . . H88B H 0.1137 0.7215 0.9372 0.041 Uiso 1 1 calc R . . C89A C 0.12862(9) 0.7116(2) 0.9901(2) 0.061 Uani 1 1 d . . . H89A H 0.1404 0.7126 0.9837 0.073 Uiso 1 1 calc R . . H89B H 0.1274 0.6870 0.9985 0.073 Uiso 1 1 calc R . . C90A C 0.12988(10) 0.7395(3) 1.0183(2) 0.070 Uani 1 1 d . . . H90A H 0.1326 0.7276 1.0411 0.084 Uiso 1 1 calc R . . H90B H 0.1404 0.7572 1.0203 0.084 Uiso 1 1 calc R . . C91A C 0.11020(8) 0.7582(2) 1.00684(15) 0.039 Uani 1 1 d . . . H91A H 0.1113 0.7830 1.0165 0.046 Uiso 1 1 calc R . . H91B H 0.1007 0.7443 1.0139 0.046 Uiso 1 1 calc R . . C92A C 0.05788(7) 0.78034(15) 1.01848(13) 0.018 Uani 1 1 d . . . C93A C 0.04897(7) 0.74839(14) 1.02240(13) 0.018 Uani 1 1 d . . . C94A C 0.05457(7) 0.73182(15) 1.05518(13) 0.022 Uani 1 1 d . . . H94A H 0.0483 0.7103 1.0580 0.027 Uiso 1 1 calc R . . C95A C 0.06917(8) 0.74646(16) 1.08343(14) 0.028 Uani 1 1 d . . . H95A H 0.0729 0.7351 1.1056 0.034 Uiso 1 1 calc R . . C96A C 0.07824(8) 0.77786(17) 1.07908(15) 0.032 Uani 1 1 d . . . H96A H 0.0884 0.7879 1.0982 0.038 Uiso 1 1 calc R . . C97A C 0.07246(8) 0.79474(15) 1.04679(14) 0.025 Uani 1 1 d . . . H97A H 0.0786 0.8165 1.0442 0.030 Uiso 1 1 calc R . . C98A C 0.03382(7) 0.72940(14) 0.99375(13) 0.019 Uani 1 1 d . . . C99A C 0.01905(7) 0.71688(15) 0.90528(13) 0.021 Uani 1 1 d . . . C100 C 0.00503(9) 0.69659(18) 0.87549(15) 0.036 Uani 0.47 1 d P B 2 H100 H 0.0044 0.6706 0.8818 0.043 Uiso 0.47 1 calc PR B 2 C101 C -0.01701(17) 0.7169(4) 0.8670(3) 0.040 Uani 0.47 1 d P B 2 H10E H -0.0251 0.7026 0.8770 0.048 Uiso 0.47 1 calc PR B 2 H10F H -0.0153 0.7414 0.8774 0.048 Uiso 0.47 1 calc PR B 2 C102 C -0.0264(2) 0.7192(5) 0.8286(4) 0.066 Uani 0.47 1 d P B 2 H10G H -0.0270 0.7445 0.8204 0.080 Uiso 0.47 1 calc PR B 2 H10H H -0.0398 0.7091 0.8208 0.080 Uiso 0.47 1 calc PR B 2 C103 C -0.01183(15) 0.6943(3) 0.8144(2) 0.081 Uani 0.47 1 d P B 2 H10I H -0.0157 0.6686 0.8124 0.097 Uiso 0.47 1 calc PR B 2 H10J H -0.0119 0.7030 0.7915 0.097 Uiso 0.47 1 calc PR B 2 C104 C 0.0072(3) 0.6997(5) 0.8413(3) 0.055 Uani 0.47 1 d P B 2 H10K H 0.0123 0.7238 0.8388 0.066 Uiso 0.47 1 calc PR B 2 H10L H 0.0165 0.6812 0.8391 0.066 Uiso 0.47 1 calc PR B 2 C400 C 0.00503(9) 0.69659(18) 0.87549(15) 0.036 Uani 0.53 1 d P B 1 H400 H -0.0051 0.6841 0.8825 0.043 Uiso 0.53 1 calc PR B 1 C401 C 0.01796(19) 0.6676(3) 0.8624(3) 0.039 Uani 0.53 1 d P B 1 H40A H 0.0309 0.6776 0.8648 0.047 Uiso 0.53 1 calc PR B 1 H40B H 0.0197 0.6445 0.8753 0.047 Uiso 0.53 1 calc PR B 1 C402 C 0.0056(3) 0.6629(5) 0.8252(4) 0.084 Uani 0.53 1 d P B 1 H40C H -0.0003 0.6386 0.8215 0.100 Uiso 0.53 1 calc PR B 1 H40D H 0.0136 0.6654 0.8103 0.100 Uiso 0.53 1 calc PR B 1 C403 C -0.01183(15) 0.6943(3) 0.8144(2) 0.081 Uani 0.53 1 d P B 1 H40E H -0.0132 0.7062 0.7920 0.097 Uiso 0.53 1 calc PR B 1 H40F H -0.0245 0.6843 0.8133 0.097 Uiso 0.53 1 calc PR B 1 C404 C -0.0039(2) 0.7180(4) 0.8431(3) 0.046 Uani 0.53 1 d P B 1 H40G H -0.0143 0.7337 0.8454 0.055 Uiso 0.53 1 calc PR B 1 H40H H 0.0060 0.7337 0.8391 0.055 Uiso 0.53 1 calc PR B 1 C105 C -0.03527(13) 0.7134(3) 0.9425(4) 0.128 Uani 1 1 d . . . C106 C -0.00840(12) 0.6706(2) 1.0242(2) 0.055 Uani 1 1 d . . . C107 C 0.00854(14) 0.4094(3) 0.8547(3) 0.089 Uani 1 1 d . . . C108 C 0.17324(10) 0.5919(2) 0.8307(3) 0.060 Uani 1 1 d . . . C109 C 0.08229(12) 0.8747(3) 0.8334(3) 0.098 Uani 1 1 d . . . C110 C 0.10015(12) 0.89808(19) 0.9232(2) 0.058 Uani 1 1 d . . . Ga1B Ga 0.276807(8) 0.366680(17) 1.018199(16) 0.024 Uani 1 1 d . . . Ga2B Ga 0.311703(8) 0.266785(16) 0.996342(14) 0.018 Uani 1 1 d . . . Ga3B Ga 0.361129(8) 0.205316(16) 0.968085(17) 0.024 Uani 1 1 d . . . Ga4B Ga 0.398792(8) 0.287158(17) 0.929120(16) 0.023 Uani 1 1 d . . . Ga5B Ga 0.425238(8) 0.399490(16) 0.910803(15) 0.020 Uani 1 1 d . . . Ga6B Ga 0.389963(8) 0.498881(16) 0.933776(14) 0.018 Uani 1 1 d . . . Ga7B Ga 0.344617(9) 0.562197(17) 0.972876(16) 0.025 Uani 1 1 d . . . Ga8B Ga 0.302811(8) 0.480364(16) 1.001580(14) 0.019 Uani 1 1 d . . . O1B O 0.29269(5) 0.33835(10) 1.05763(9) 0.023 Uani 1 1 d . . . O2B O 0.30084(5) 0.30015(10) 0.95695(9) 0.023 Uani 1 1 d . . . O3B O 0.33425(5) 0.19632(11) 0.93907(10) 0.028 Uani 1 1 d . . . O4B O 0.33829(5) 0.28739(10) 1.01673(9) 0.022 Uani 1 1 d . . . O5B O 0.38876(5) 0.21034(10) 0.99653(10) 0.028 Uani 1 1 d . . . O6B O 0.37074(5) 0.29584(10) 0.91091(10) 0.028 Uani 1 1 d . . . O7B O 0.41293(5) 0.36885(10) 0.87068(9) 0.024 Uani 1 1 d . . . O8B O 0.40691(5) 0.32023(10) 0.96976(10) 0.026 Uani 1 1 d . . . O9B O 0.43824(5) 0.42978(10) 0.95087(9) 0.022 Uani 1 1 d . . . O10B O 0.37396(5) 0.46197(10) 0.90271(10) 0.023 Uani 1 1 d . . . O11B O 0.34246(6) 0.56843(10) 0.92480(10) 0.026 Uani 1 1 d . . . O12B O 0.38850(5) 0.48343(10) 0.97907(9) 0.025 Uani 1 1 d . . . O13B O 0.34630(6) 0.56005(11) 1.02133(10) 0.030 Uani 1 1 d . . . O14B O 0.30656(5) 0.47092(10) 0.95693(9) 0.024 Uani 1 1 d . . . O15B O 0.26147(5) 0.39719(10) 0.97909(11) 0.030 Uani 1 1 d . . . O16B O 0.32177(5) 0.44644(10) 1.03182(9) 0.023 Uani 1 1 d . . . O17B O 0.26560(6) 0.39069(11) 1.05059(12) 0.035 Uani 1 1 d . . . O18B O 0.25335(5) 0.33570(11) 1.00634(12) 0.037 Uani 1 1 d . . . O19B O 0.36030(6) 0.16494(12) 0.99946(12) 0.042 Uani 1 1 d . . . O20B O 0.36764(6) 0.16843(12) 0.93772(12) 0.041 Uani 1 1 d . . . O21B O 0.45076(5) 0.37488(12) 0.91767(11) 0.035 Uani 1 1 d . . . O22B O 0.43202(5) 0.43291(10) 0.87961(9) 0.023 Uani 1 1 d . . . O23B O 0.36253(6) 0.60429(11) 0.98686(12) 0.038 Uani 1 1 d . . . O24B O 0.32241(6) 0.59810(11) 0.96302(12) 0.036 Uani 1 1 d . . . N1B N 0.31548(6) 0.23837(12) 1.04229(11) 0.022 Uani 1 1 d . . . H1B1 H 0.3035 0.2298 1.0414 0.026 Uiso 1 1 calc R . . H1B2 H 0.3232 0.2187 1.0430 0.026 Uiso 1 1 calc R . . N2B N 0.29997(6) 0.30502(12) 1.01768(11) 0.020 Uani 1 1 d . . . N3B N 0.28879(6) 0.33070(12) 0.99351(11) 0.021 Uani 1 1 d . . . N4B N 0.28843(6) 0.23119(13) 0.97262(11) 0.025 Uani 1 1 d . . . H4B1 H 0.2900 0.2116 0.9871 0.030 Uiso 1 1 calc R . . H4B2 H 0.2772 0.2426 0.9720 0.030 Uiso 1 1 calc R . . N5B N 0.32678(6) 0.23458(12) 0.97567(11) 0.019 Uani 1 1 d . . . N6B N 0.34728(6) 0.23940(12) 0.99086(11) 0.020 Uani 1 1 d . . . N7B N 0.42543(6) 0.26044(14) 0.94983(13) 0.031 Uani 1 1 d . . . H7B1 H 0.4246 0.2392 0.9377 0.037 Uiso 1 1 calc R . . H7B2 H 0.4348 0.2745 0.9458 0.037 Uiso 1 1 calc R . . N8B N 0.38955(6) 0.24878(12) 0.95381(11) 0.022 Uani 1 1 d . . . N9B N 0.36918(6) 0.24568(12) 0.94152(12) 0.024 Uani 1 1 d . . . N10B N 0.39619(7) 0.26113(13) 0.88171(12) 0.028 Uani 1 1 d . . . H10Q H 0.4084 0.2543 0.8828 0.034 Uiso 1 1 calc R . . H10R H 0.3891 0.2404 0.8802 0.034 Uiso 1 1 calc R . . N11B N 0.40678(7) 0.33075(12) 0.90918(11) 0.024 Uani 1 1 d . . . N12B N 0.41665(6) 0.35659(12) 0.93409(11) 0.023 Uani 1 1 d . . . N13B N 0.41362(6) 0.53084(12) 0.95965(11) 0.022 Uani 1 1 d . . . H13E H 0.4190 0.5387 0.9437 0.026 Uiso 1 1 calc R . . H13F H 0.4092 0.5509 0.9678 0.026 Uiso 1 1 calc R . . N14B N 0.41003(6) 0.46217(12) 0.93374(10) 0.019 Uani 1 1 d . . . N15B N 0.40272(6) 0.43387(12) 0.90937(11) 0.019 Uani 1 1 d . . . N16B N 0.38663(6) 0.53041(13) 0.88862(11) 0.025 Uani 1 1 d . . . H16D H 0.3934 0.5516 0.8959 0.030 Uiso 1 1 calc R . . H16E H 0.3927 0.5182 0.8757 0.030 Uiso 1 1 calc R . . N17B N 0.36832(6) 0.53057(12) 0.93788(11) 0.020 Uani 1 1 d . . . N18B N 0.36701(6) 0.52965(12) 0.97153(11) 0.021 Uani 1 1 d . . . N19B N 0.30163(6) 0.50515(13) 1.04620(11) 0.024 Uani 1 1 d . . . H19D H 0.2928 0.5238 1.0391 0.029 Uiso 1 1 calc R . . H19E H 0.2965 0.4886 1.0574 0.029 Uiso 1 1 calc R . . N20B N 0.32202(6) 0.51874(12) 1.00183(11) 0.020 Uani 1 1 d . . . N21B N 0.32516(6) 0.52165(12) 0.96979(11) 0.023 Uani 1 1 d . . . N22B N 0.27656(6) 0.50613(12) 0.97404(12) 0.023 Uani 1 1 d . . . H22D H 0.2700 0.5103 0.9892 0.028 Uiso 1 1 calc R . . H22E H 0.2794 0.5283 0.9668 0.028 Uiso 1 1 calc R . . N23B N 0.28632(6) 0.43689(12) 0.99884(11) 0.020 Uani 1 1 d . . . N24B N 0.29543(6) 0.41030(12) 1.02369(11) 0.020 Uani 1 1 d . . . C1B C 0.32403(7) 0.25847(16) 1.07467(13) 0.023 Uani 1 1 d . . . C2B C 0.33896(8) 0.24290(17) 1.10181(14) 0.027 Uani 1 1 d . . . H2B H 0.3439 0.2199 1.0987 0.033 Uiso 1 1 calc R . . C3B C 0.34669(8) 0.26058(18) 1.13335(15) 0.031 Uani 1 1 d . . . H3B H 0.3574 0.2504 1.1516 0.038 Uiso 1 1 calc R . . C4B C 0.33882(8) 0.29316(17) 1.13829(14) 0.030 Uani 1 1 d . . . H4B H 0.3438 0.3051 1.1602 0.036 Uiso 1 1 calc R . . C5B C 0.32354(8) 0.30850(16) 1.11103(13) 0.024 Uani 1 1 d . . . H5B H 0.3181 0.3307 1.1147 0.029 Uiso 1 1 calc R . . C6B C 0.31617(7) 0.29179(15) 1.07865(14) 0.021 Uani 1 1 d . . . C7B C 0.30196(7) 0.31162(14) 1.05024(13) 0.019 Uani 1 1 d . . . C8B C 0.29038(7) 0.32556(15) 0.96247(13) 0.023 Uani 1 1 d . . . C9B C 0.28000(9) 0.35069(18) 0.93301(15) 0.036 Uani 1 1 d . . . H9B H 0.2705 0.3656 0.9398 0.043 Uiso 1 1 calc R . . C10B C 0.29408(11) 0.37616(18) 0.92378(16) 0.044 Uani 1 1 d . . . H10S H 0.2976 0.3971 0.9399 0.052 Uiso 1 1 calc R . . H10T H 0.3061 0.3633 0.9251 0.052 Uiso 1 1 calc R . . C11B C 0.28278(14) 0.3885(2) 0.88629(19) 0.069 Uani 1 1 d . . . H11C H 0.2767 0.4124 0.8863 0.082 Uiso 1 1 calc R . . H11D H 0.2916 0.3905 0.8729 0.082 Uiso 1 1 calc R . . C12B C 0.26776(12) 0.3608(2) 0.87083(18) 0.065 Uani 1 1 d . . . H12C H 0.2698 0.3496 0.8505 0.078 Uiso 1 1 calc R . . H12D H 0.2547 0.3720 0.8628 0.078 Uiso 1 1 calc R . . C13B C 0.26906(11) 0.3316(2) 0.89864(17) 0.052 Uani 1 1 d . . . H13G H 0.2559 0.3240 0.8976 0.063 Uiso 1 1 calc R . . H13H H 0.2763 0.3102 0.8955 0.063 Uiso 1 1 calc R . . C14B C 0.28531(8) 0.21774(15) 0.93835(14) 0.022 Uani 1 1 d . . . C15B C 0.30080(8) 0.20728(14) 0.92786(14) 0.022 Uani 1 1 d . . . C16B C 0.29682(9) 0.19094(16) 0.89518(15) 0.030 Uani 1 1 d . . . H16F H 0.3073 0.1835 0.8882 0.036 Uiso 1 1 calc R . . C17B C 0.27794(9) 0.18551(17) 0.87317(15) 0.034 Uani 1 1 d . . . H17B H 0.2754 0.1747 0.8510 0.041 Uiso 1 1 calc R . . C18B C 0.26259(9) 0.19595(19) 0.88346(15) 0.036 Uani 1 1 d . . . H18B H 0.2496 0.1918 0.8685 0.044 Uiso 1 1 calc R . . C19B C 0.26625(8) 0.21250(17) 0.91557(15) 0.031 Uani 1 1 d . . . H19F H 0.2557 0.2203 0.9221 0.037 Uiso 1 1 calc R . . C20B C 0.32167(8) 0.21242(14) 0.94923(14) 0.023 Uani 1 1 d . . . C21B C 0.35146(7) 0.26760(15) 1.01158(13) 0.021 Uani 1 1 d . . . C22B C 0.37249(8) 0.27696(17) 1.03062(15) 0.030 Uani 1 1 d . . . H22F H 0.3809 0.2616 1.0215 0.035 Uiso 1 1 calc R . . C23B C 0.37734(9) 0.31671(19) 1.02782(16) 0.039 Uani 1 1 d . . . H23N H 0.3669 0.3326 1.0296 0.047 Uiso 1 1 calc R . . H23C H 0.3793 0.3216 1.0055 0.047 Uiso 1 1 calc R . . C24B C 0.39624(11) 0.3221(2) 1.05891(18) 0.063 Uani 1 1 d . . . H24C H 0.4076 0.3187 1.0516 0.076 Uiso 1 1 calc R . . H24D H 0.3968 0.3468 1.0684 0.076 Uiso 1 1 calc R . . C25B C 0.39650(10) 0.2949(2) 1.08583(19) 0.049 Uani 1 1 d . . . H25C H 0.3962 0.3070 1.1071 0.059 Uiso 1 1 calc R . . H25D H 0.4084 0.2800 1.0920 0.059 Uiso 1 1 calc R . . C26B C 0.37846(9) 0.2712(2) 1.07011(17) 0.043 Uani 1 1 d . . . H26N H 0.3679 0.2789 1.0784 0.052 Uiso 1 1 calc R . . H26C H 0.3815 0.2455 1.0763 0.052 Uiso 1 1 calc R . . C27B C 0.43209(8) 0.25185(17) 0.98695(16) 0.032 Uani 1 1 d . . . C28B C 0.41935(8) 0.23504(16) 1.00119(15) 0.027 Uani 1 1 d . . . C29B C 0.42679(8) 0.22366(17) 1.03607(16) 0.035 Uani 1 1 d . . . H29B H 0.4186 0.2111 1.0457 0.041 Uiso 1 1 calc R . . C30B C 0.44582(10) 0.2304(2) 1.05653(19) 0.049 Uani 1 1 d . . . H30B H 0.4506 0.2231 1.0803 0.059 Uiso 1 1 calc R . . C31B C 0.45804(9) 0.2477(2) 1.0424(2) 0.053 Uani 1 1 d . . . H31B H 0.4712 0.2522 1.0565 0.064 Uiso 1 1 calc R . . C32B C 0.45119(9) 0.2588(2) 1.00747(19) 0.044 Uani 1 1 d . . . H32B H 0.4596 0.2709 0.9980 0.052 Uiso 1 1 calc R . . C33B C 0.39819(8) 0.23063(15) 0.98225(15) 0.024 Uani 1 1 d . . . C34B C 0.36079(8) 0.27166(15) 0.91948(15) 0.027 Uani 1 1 d . . . C35B C 0.33936(9) 0.27179(19) 0.90182(19) 0.044 Uani 1 1 d . . . H35B H 0.3336 0.2540 0.9138 0.053 Uiso 1 1 calc R . . C36B C 0.33324(11) 0.2616(3) 0.8636(2) 0.071 Uani 1 1 d . . . H36C H 0.3435 0.2688 0.8543 0.085 Uiso 1 1 calc R . . H36D H 0.3314 0.2352 0.8608 0.085 Uiso 1 1 calc R . . C37B C 0.31453(12) 0.2808(3) 0.8440(3) 0.079 Uani 1 1 d . . . H37C H 0.3159 0.2954 0.8248 0.095 Uiso 1 1 calc R . . H37D H 0.3039 0.2632 0.8340 0.095 Uiso 1 1 calc R . . C38B C 0.31044(12) 0.3040(3) 0.8695(2) 0.078 Uani 1 1 d . . . H38C H 0.3003 0.2928 0.8771 0.093 Uiso 1 1 calc R . . H38D H 0.3057 0.3278 0.8591 0.093 Uiso 1 1 calc R . . C39B C 0.32927(10) 0.3083(2) 0.9003(2) 0.054 Uani 1 1 d . . . H39C H 0.3267 0.3130 0.9220 0.065 Uiso 1 1 calc R . . H39D H 0.3372 0.3282 0.8963 0.065 Uiso 1 1 calc R . . C40B C 0.38732(8) 0.28156(16) 0.84995(15) 0.028 Uani 1 1 d . . . C41B C 0.39270(8) 0.31739(15) 0.84741(14) 0.025 Uani 1 1 d . . . C42B C 0.38473(9) 0.33494(17) 0.81517(14) 0.031 Uani 1 1 d . . . H42P H 0.3885 0.3591 0.8128 0.037 Uiso 1 1 calc R . . C43B C 0.37153(10) 0.3177(2) 0.78689(16) 0.040 Uani 1 1 d . . . H43B H 0.3664 0.3298 0.7651 0.048 Uiso 1 1 calc R . . C44B C 0.36577(10) 0.28307(19) 0.79012(16) 0.041 Uani 1 1 d . . . H44B H 0.3562 0.2717 0.7709 0.049 Uiso 1 1 calc R . . C45B C 0.37382(9) 0.26446(18) 0.82145(16) 0.036 Uani 1 1 d . . . H45B H 0.3701 0.2402 0.8233 0.043 Uiso 1 1 calc R . . C46B C 0.40511(8) 0.33947(16) 0.87678(14) 0.025 Uani 1 1 d . . . C47B C 0.41577(7) 0.34840(15) 0.96540(14) 0.022 Uani 1 1 d . . . C48B C 0.42550(8) 0.37228(16) 0.99580(14) 0.025 Uani 1 1 d . . . H48B H 0.4340 0.3898 0.9894 0.030 Uiso 1 1 calc R . . C49B C 0.43742(9) 0.35259(18) 1.02861(15) 0.034 Uani 1 1 d . . . H49C H 0.4504 0.3464 1.0280 0.041 Uiso 1 1 calc R . . H49D H 0.4308 0.3301 1.0312 0.041 Uiso 1 1 calc R . . C50B C 0.43936(9) 0.37842(19) 1.05866(16) 0.040 Uani 1 1 d . . . H50C H 0.4521 0.3910 1.0659 0.048 Uiso 1 1 calc R . . H50D H 0.4384 0.3651 1.0789 0.048 Uiso 1 1 calc R . . C51B C 0.42265(9) 0.40539(17) 1.04489(14) 0.033 Uani 1 1 d . . . H51C H 0.4277 0.4301 1.0448 0.039 Uiso 1 1 calc R . . H51D H 0.4144 0.4052 1.0596 0.039 Uiso 1 1 calc R . . C52B C 0.41086(8) 0.39319(16) 1.00760(14) 0.028 Uani 1 1 d . . . H52C H 0.3999 0.3775 1.0073 0.033 Uiso 1 1 calc R . . H52D H 0.4056 0.4143 0.9923 0.033 Uiso 1 1 calc R . . C53B C 0.42880(7) 0.51499(16) 0.98819(14) 0.024 Uani 1 1 d . . . C54B C 0.43683(7) 0.48124(15) 0.98461(13) 0.023 Uani 1 1 d . . . C55B C 0.45297(8) 0.46784(18) 1.01204(15) 0.032 Uani 1 1 d . . . H55B H 0.4588 0.4457 1.0095 0.039 Uiso 1 1 calc R . . C56B C 0.46037(9) 0.4877(2) 1.04333(16) 0.041 Uani 1 1 d . . . H56B H 0.4713 0.4789 1.0621 0.049 Uiso 1 1 calc R . . C57B C 0.45172(9) 0.51980(18) 1.04661(15) 0.037 Uani 1 1 d . . . H57B H 0.4565 0.5327 1.0680 0.044 Uiso 1 1 calc R . . C58B C 0.43628(9) 0.53346(17) 1.01945(14) 0.030 Uani 1 1 d . . . H58B H 0.4307 0.5559 1.0222 0.036 Uiso 1 1 calc R . . C59B C 0.42830(7) 0.45689(14) 0.95457(13) 0.020 Uani 1 1 d . . . C60B C 0.38380(7) 0.43703(15) 0.89466(13) 0.021 Uani 1 1 d . . . C61B C 0.37310(8) 0.41124(16) 0.86604(14) 0.027 Uani 1 1 d . . . H61B H 0.3827 0.3946 0.8617 0.032 Uiso 1 1 calc R . . C62B C 0.35781(8) 0.38868(17) 0.87487(17) 0.035 Uani 1 1 d . . . H62C H 0.3502 0.4039 0.8854 0.042 Uiso 1 1 calc R . . H62D H 0.3640 0.3688 0.8912 0.042 Uiso 1 1 calc R . . C63B C 0.34476(9) 0.37377(19) 0.83920(18) 0.043 Uani 1 1 d . . . H63C H 0.3497 0.3503 0.8344 0.051 Uiso 1 1 calc R . . H63D H 0.3312 0.3705 0.8385 0.051 Uiso 1 1 calc R . . C64B C 0.34561(9) 0.40200(19) 0.81285(18) 0.045 Uani 1 1 d . . . H64C H 0.3490 0.3904 0.7939 0.054 Uiso 1 1 calc R . . H64D H 0.3328 0.4139 0.8024 0.054 Uiso 1 1 calc R . . C65B C 0.36095(9) 0.42971(19) 0.83142(15) 0.038 Uani 1 1 d . . . H65C H 0.3549 0.4522 0.8358 0.046 Uiso 1 1 calc R . . H65D H 0.3692 0.4357 0.8175 0.046 Uiso 1 1 calc R . . C66B C 0.36732(8) 0.53968(14) 0.86566(14) 0.022 Uani 1 1 d . . . C67B C 0.36324(8) 0.53891(16) 0.83002(14) 0.027 Uani 1 1 d . . . H67B H 0.3729 0.5308 0.8212 0.033 Uiso 1 1 calc R . . C68B C 0.34504(9) 0.54990(17) 0.80679(15) 0.032 Uani 1 1 d . . . H68B H 0.3423 0.5491 0.7824 0.038 Uiso 1 1 calc R . . C69B C 0.33118(8) 0.56183(17) 0.81950(15) 0.032 Uani 1 1 d . . . H69B H 0.3188 0.5691 0.8038 0.038 Uiso 1 1 calc R . . C70B C 0.33507(8) 0.56328(16) 0.85468(15) 0.028 Uani 1 1 d . . . H70B H 0.3255 0.5725 0.8631 0.034 Uiso 1 1 calc R . . C71B C 0.35313(8) 0.55128(14) 0.87880(14) 0.022 Uani 1 1 d . . . C72B C 0.35521(8) 0.55081(14) 0.91565(14) 0.022 Uani 1 1 d . . . C73B C 0.37806(8) 0.50389(15) 0.99066(14) 0.023 Uani 1 1 d . . . C74B C 0.37901(8) 0.49865(17) 1.02762(14) 0.029 Uani 1 1 d . . . H74B H 0.3715 0.5183 1.0338 0.035 Uiso 1 1 calc R . . C75B C 0.39984(9) 0.49837(19) 1.05410(15) 0.037 Uani 1 1 d . . . H75C H 0.4087 0.4849 1.0451 0.044 Uiso 1 1 calc R . . H75D H 0.4048 0.5232 1.0601 0.044 Uiso 1 1 calc R . . C76B C 0.39759(11) 0.4792(3) 1.08551(17) 0.058 Uani 1 1 d . . . H76C H 0.4087 0.4627 1.0962 0.070 Uiso 1 1 calc R . . H76D H 0.3973 0.4972 1.1032 0.070 Uiso 1 1 calc R . . C77B C 0.37930(11) 0.4587(3) 1.07329(19) 0.068 Uani 1 1 d . . . H77C H 0.3700 0.4685 1.0836 0.082 Uiso 1 1 calc R . . H77D H 0.3818 0.4330 1.0801 0.082 Uiso 1 1 calc R . . C78B C 0.37115(9) 0.46230(19) 1.03384(16) 0.038 Uani 1 1 d . . . H78C H 0.3567 0.4622 1.0250 0.046 Uiso 1 1 calc R . . H78D H 0.3758 0.4425 1.0225 0.046 Uiso 1 1 calc R . . C79B C 0.31909(7) 0.51959(15) 1.07186(14) 0.023 Uani 1 1 d . . . C80B C 0.33313(8) 0.53748(15) 1.06254(14) 0.025 Uani 1 1 d . . . C81B C 0.34831(8) 0.55446(19) 1.08886(16) 0.036 Uani 1 1 d . . . H81B H 0.3579 0.5672 1.0829 0.044 Uiso 1 1 calc R . . C82B C 0.34965(9) 0.55328(19) 1.12290(16) 0.040 Uani 1 1 d . . . H82B H 0.3600 0.5655 1.1402 0.048 Uiso 1 1 calc R . . C83B C 0.33613(9) 0.53453(19) 1.13219(16) 0.039 Uani 1 1 d . . . H83B H 0.3373 0.5331 1.1560 0.047 Uiso 1 1 calc R . . C84B C 0.32091(9) 0.51778(17) 1.10692(15) 0.032 Uani 1 1 d . . . H84B H 0.3115 0.5048 1.1134 0.039 Uiso 1 1 calc R . . C85B C 0.33355(7) 0.53929(15) 1.02662(14) 0.023 Uani 1 1 d . . . C86B C 0.31628(8) 0.49535(15) 0.94825(14) 0.023 Uani 1 1 d . . . C87B C 0.31683(8) 0.49459(16) 0.91220(14) 0.028 Uani 1 1 d . . . H87B H 0.3248 0.5154 0.9094 0.034 Uiso 1 1 calc R . . C88B C 0.32538(10) 0.4598(2) 0.90375(18) 0.050 Uani 1 1 d . . . H88C H 0.3199 0.4382 0.9112 0.059 Uiso 1 1 calc R . . H88D H 0.3397 0.4594 0.9148 0.059 Uiso 1 1 calc R . . C89B C 0.31894(12) 0.4618(2) 0.86318(18) 0.057 Uani 1 1 d . . . H89C H 0.3287 0.4750 0.8562 0.069 Uiso 1 1 calc R . . H89D H 0.3173 0.4373 0.8530 0.069 Uiso 1 1 calc R . . C90B C 0.30005(11) 0.4814(3) 0.85148(19) 0.067 Uani 1 1 d . . . H90C H 0.2893 0.4647 0.8390 0.080 Uiso 1 1 calc R . . H90D H 0.3003 0.5012 0.8354 0.080 Uiso 1 1 calc R . . C91B C 0.29684(11) 0.4967(2) 0.88376(17) 0.056 Uani 1 1 d . . . H91C H 0.2922 0.5220 0.8798 0.067 Uiso 1 1 calc R . . H91D H 0.2872 0.4821 0.8899 0.067 Uiso 1 1 calc R . . C92B C 0.26367(7) 0.48736(16) 0.94415(14) 0.027 Uani 1 1 d . . . C93B C 0.25925(8) 0.45079(17) 0.94667(15) 0.029 Uani 1 1 d . . . C94B C 0.24529(9) 0.43504(19) 0.91723(18) 0.048 Uani 1 1 d . . . H94B H 0.2413 0.4108 0.9186 0.058 Uiso 1 1 calc R . . C95B C 0.23725(10) 0.4538(2) 0.88650(19) 0.057 Uani 1 1 d . . . H95B H 0.2282 0.4421 0.8668 0.069 Uiso 1 1 calc R . . C96B C 0.24214(10) 0.4894(2) 0.88388(18) 0.052 Uani 1 1 d . . . H96B H 0.2366 0.5020 0.8625 0.063 Uiso 1 1 calc R . . C97B C 0.25513(9) 0.50645(19) 0.91259(15) 0.038 Uani 1 1 d . . . H97B H 0.2583 0.5311 0.9111 0.046 Uiso 1 1 calc R . . C98B C 0.26918(7) 0.42733(16) 0.97706(15) 0.025 Uani 1 1 d . . . C99B C 0.31403(7) 0.41829(15) 1.04003(14) 0.022 Uani 1 1 d . . . C200 C 0.32661(7) 0.39568(15) 1.06967(15) 0.026 Uani 1 1 d . . . H200 H 0.3184 0.3774 1.0760 0.031 Uiso 1 1 calc R . . C201 C 0.33786(9) 0.41768(17) 1.10178(16) 0.036 Uani 1 1 d . . . H20A H 0.3295 0.4241 1.1153 0.043 Uiso 1 1 calc R . . H20B H 0.3432 0.4400 1.0953 0.043 Uiso 1 1 calc R . . C202 C 0.35447(9) 0.39172(18) 1.12271(18) 0.047 Uani 1 1 d . . . H20C H 0.3663 0.4056 1.1361 0.057 Uiso 1 1 calc R . . H20D H 0.3504 0.3771 1.1392 0.057 Uiso 1 1 calc R . . C203 C 0.35861(9) 0.36734(19) 1.09587(19) 0.046 Uani 1 1 d . . . H20E H 0.3717 0.3723 1.0952 0.055 Uiso 1 1 calc R . . H20F H 0.3579 0.3416 1.1018 0.055 Uiso 1 1 calc R . . C204 C 0.34298(8) 0.37616(18) 1.06080(18) 0.038 Uani 1 1 d . . . H20G H 0.3380 0.3538 1.0474 0.046 Uiso 1 1 calc R . . H20H H 0.3483 0.3920 1.0469 0.046 Uiso 1 1 calc R . . C205 C 0.25880(13) 0.3715(2) 1.0749(2) 0.062 Uani 1 1 d . . . C206 C 0.46927(13) 0.3835(3) 0.9433(3) 0.093 Uani 1 1 d . . . C207 C 0.36050(12) 0.6361(2) 1.0056(2) 0.060 Uani 1 1 d . . . C208 C 0.31859(14) 0.6271(2) 0.9394(2) 0.068 Uani 1 1 d . . . Ga1C Ga 0.136681(8) 0.674039(16) 0.248911(15) 0.021 Uani 1 1 d . . . Ga2C Ga 0.152178(8) 0.562896(17) 0.206223(16) 0.024 Uani 1 1 d . . . Ga3C Ga 0.187187(11) 0.482926(19) 0.15853(2) 0.041 Uani 1 1 d . . . Ga4C Ga 0.236801(9) 0.547658(19) 0.133832(18) 0.030 Uani 1 1 d . . . Ga5C Ga 0.278729(9) 0.64278(2) 0.125589(19) 0.035 Uani 1 1 d . . . Ga6C Ga 0.262994(8) 0.755246(17) 0.165725(15) 0.020 Uani 1 1 d . . . Ga7C Ga 0.224597(8) 0.835649(15) 0.205294(15) 0.018 Uani 1 1 d . . . Ga8C Ga 0.173724(7) 0.772075(15) 0.228767(14) 0.014 Uani 1 1 d . . . O1C O 0.11706(5) 0.65169(10) 0.20931(10) 0.026 Uani 1 1 d . . . O2C O 0.17449(5) 0.58952(11) 0.23925(11) 0.031 Uani 1 1 d . . . O3C O 0.18938(7) 0.47617(12) 0.20684(13) 0.047 Uani 1 1 d . . . O4C O 0.15472(6) 0.57863(11) 0.16222(11) 0.030 Uani 1 1 d . . . O5C O 0.18495(6) 0.48802(12) 0.11024(12) 0.042 Uani 1 1 d . . . O6C O 0.23691(6) 0.55336(11) 0.18173(11) 0.033 Uani 1 1 d . E . O7C O 0.28981(6) 0.60457(12) 0.15916(13) 0.045 Uani 1 1 d . . . O8C O 0.22351(5) 0.59225(11) 0.11174(11) 0.031 Uani 1 1 d . . . O9C O 0.26858(6) 0.68113(12) 0.09197(11) 0.036 Uani 1 1 d . . . O10C O 0.26743(5) 0.71454(10) 0.19874(9) 0.025 Uani 1 1 d . . . O11C O 0.25173(5) 0.82868(10) 0.23460(9) 0.023 Uani 1 1 d . . . O12C O 0.23451(5) 0.75081(10) 0.14268(9) 0.023 Uani 1 1 d . . . O13C O 0.19781(5) 0.84693(9) 0.17696(9) 0.021 Uani 1 1 d . . . O14C O 0.19991(5) 0.75011(9) 0.24764(9) 0.018 Uani 1 1 d . . . O15C O 0.15577(5) 0.69711(10) 0.28884(9) 0.024 Uani 1 1 d . . . O16C O 0.16075(5) 0.74201(9) 0.18796(8) 0.017 Uani 1 1 d . . . O17C O 0.11604(5) 0.70929(11) 0.24834(11) 0.030 Uani 1 1 d . . . O18C O 0.12830(6) 0.64659(11) 0.28340(11) 0.033 Uani 1 1 d . . . O19C O 0.16348(8) 0.45158(13) 0.14147(16) 0.059 Uani 1 1 d . . . O20C O 0.20282(8) 0.43742(12) 0.16259(15) 0.057 Uani 1 1 d . . . O21C O 0.28293(6) 0.61536(14) 0.08730(15) 0.060 Uani 1 1 d . . . O22C O 0.30639(6) 0.65938(13) 0.13711(13) 0.045 Uani 1 1 d . . . O23C O 0.23217(5) 0.87519(10) 0.17935(11) 0.029 Uani 1 1 d . . . O24C O 0.22378(6) 0.87310(11) 0.23959(11) 0.034 Uani 1 1 d . . . N1C N 0.12420(7) 0.54514(13) 0.17779(12) 0.029 Uani 1 1 d . . . H1C1 H 0.1252 0.5256 0.1646 0.035 Uiso 1 1 calc R . . H1C2 H 0.1186 0.5371 0.1933 0.035 Uiso 1 1 calc R . . N2C N 0.13949(6) 0.60760(13) 0.21494(11) 0.023 Uani 1 1 d . . . N3C N 0.15141(6) 0.62922(12) 0.24247(11) 0.020 Uani 1 1 d . . . N4C N 0.15119(7) 0.53116(14) 0.24701(12) 0.030 Uani 1 1 d . . . H4C1 H 0.1469 0.5454 0.2612 0.036 Uiso 1 1 calc R . . H4C2 H 0.1419 0.5136 0.2378 0.036 Uiso 1 1 calc R . . N5C N 0.16856(7) 0.52318(13) 0.19761(13) 0.029 Uani 1 1 d . . . N6C N 0.17022(7) 0.52500(13) 0.16422(14) 0.032 Uani 1 1 d . . . N7C N 0.23157(7) 0.52772(15) 0.08356(14) 0.038 Uani 1 1 d . . . H7C1 H 0.2389 0.5412 0.0738 0.046 Uiso 1 1 calc R . . H7C2 H 0.2362 0.5044 0.0857 0.046 Uiso 1 1 calc R . . N8C N 0.21323(7) 0.51970(14) 0.13148(13) 0.032 Uani 1 1 d . . . N9C N 0.21177(7) 0.51279(14) 0.16431(15) 0.036 Uani 1 1 d . E . N10C N 0.25836(7) 0.50837(14) 0.15243(14) 0.035 Uani 1 1 d . . . H10U H 0.2527 0.4880 0.1575 0.042 Uiso 1 1 calc R . . H10V H 0.2627 0.5024 0.1346 0.042 Uiso 1 1 calc R . . N11C N 0.25931(7) 0.58064(14) 0.13938(13) 0.033 Uani 1 1 d . . . N12C N 0.25405(7) 0.61275(13) 0.11959(13) 0.030 Uani 1 1 d . . . N13C N 0.26432(6) 0.78805(14) 0.12537(12) 0.028 Uani 1 1 d . . . H13I H 0.2598 0.8106 0.1283 0.033 Uiso 1 1 calc R . . H13J H 0.2772 0.7905 0.1277 0.033 Uiso 1 1 calc R . . N14C N 0.26865(6) 0.71495(13) 0.13804(12) 0.025 Uani 1 1 d . . . N15C N 0.27478(6) 0.68265(13) 0.15709(12) 0.026 Uani 1 1 d . . . N16C N 0.29056(6) 0.77288(13) 0.19450(11) 0.025 Uani 1 1 d . . . H16G H 0.2991 0.7548 0.1940 0.030 Uiso 1 1 calc R . . H16H H 0.2932 0.7923 0.1829 0.030 Uiso 1 1 calc R . . N17C N 0.25322(5) 0.79122(12) 0.19191(10) 0.017 Uani 1 1 d . . . N18C N 0.23321(5) 0.79808(12) 0.17670(11) 0.018 Uani 1 1 d . . . N19C N 0.15176(6) 0.81104(12) 0.20750(11) 0.018 Uani 1 1 d . . . H19G H 0.1403 0.8018 0.2082 0.021 Uiso 1 1 calc R . . H19H H 0.1548 0.8310 0.2218 0.021 Uiso 1 1 calc R . . N20C N 0.18952(5) 0.80428(11) 0.20907(10) 0.015 Uani 1 1 d . . . N21C N 0.20973(5) 0.79930(11) 0.22466(10) 0.016 Uani 1 1 d . . . N22C N 0.17787(6) 0.79814(12) 0.27596(10) 0.018 Uani 1 1 d . . . H22G H 0.1854 0.8183 0.2772 0.022 Uiso 1 1 calc R . . H22H H 0.1660 0.8059 0.2759 0.022 Uiso 1 1 calc R . . N23C N 0.16165(5) 0.73355(11) 0.24894(10) 0.016 Uani 1 1 d . . . N24C N 0.14892(6) 0.71040(11) 0.22382(11) 0.018 Uani 1 1 d . . . C1C C 0.11101(8) 0.57125(17) 0.15453(16) 0.034 Uani 1 1 d . . . C2C C 0.10906(8) 0.60590(16) 0.16598(15) 0.029 Uani 1 1 d . . . C3C C 0.09497(8) 0.62919(19) 0.14369(17) 0.038 Uani 1 1 d . . . H3C H 0.0931 0.6525 0.1517 0.046 Uiso 1 1 calc R . . C4C C 0.08396(9) 0.6187(2) 0.11066(18) 0.048 Uani 1 1 d . . . H4C H 0.0745 0.6345 0.0959 0.057 Uiso 1 1 calc R . . C5C C 0.08679(10) 0.5841(2) 0.09862(18) 0.052 Uani 1 1 d . . . H5C H 0.0795 0.5770 0.0754 0.062 Uiso 1 1 calc R . . C6C C 0.10014(10) 0.5608(2) 0.12068(17) 0.044 Uani 1 1 d . . . H6C H 0.1019 0.5374 0.1127 0.052 Uiso 1 1 calc R . . C7C C 0.12221(7) 0.62228(15) 0.19919(14) 0.023 Uani 1 1 d . . . C8C C 0.16964(7) 0.61708(15) 0.25331(15) 0.024 Uani 1 1 d . D . C9C C 0.18479(8) 0.63519(16) 0.28313(16) 0.033 Uani 1 1 d . . . H9C H 0.1782 0.6528 0.2939 0.040 Uiso 1 1 calc R C 1 C10C C 0.19975(9) 0.65548(19) 0.27207(18) 0.042 Uani 0.68 1 d P D 1 H10M H 0.1950 0.6799 0.2631 0.051 Uiso 0.68 1 calc PR D 1 H10N H 0.2030 0.6420 0.2540 0.051 Uiso 0.68 1 calc PR D 1 C11C C 0.21790(15) 0.6577(3) 0.3076(3) 0.057 Uani 0.68 1 d P D 1 H11E H 0.2300 0.6506 0.3037 0.068 Uiso 0.68 1 calc PR D 1 H11F H 0.2195 0.6826 0.3168 0.068 Uiso 0.68 1 calc PR D 1 C12C C 0.21404(16) 0.6317(3) 0.3339(3) 0.067 Uani 0.68 1 d P D 1 H12E H 0.2255 0.6163 0.3455 0.080 Uiso 0.68 1 calc PR D 1 H12F H 0.2107 0.6451 0.3518 0.080 Uiso 0.68 1 calc PR D 1 C13C C 0.19690(10) 0.6090(2) 0.31129(19) 0.054 Uani 0.68 1 d P D 1 H13K H 0.1892 0.5997 0.3251 0.064 Uiso 0.68 1 calc PR D 1 H13L H 0.2014 0.5884 0.3008 0.064 Uiso 0.68 1 calc PR D 1 C610 C 0.19975(9) 0.65548(19) 0.27207(18) 0.042 Uani 0.32 1 d P D 2 H61C H 0.1968 0.6509 0.2469 0.051 Uiso 0.32 1 calc PR D 2 H61D H 0.1979 0.6817 0.2748 0.051 Uiso 0.32 1 calc PR D 2 C611 C 0.2208(3) 0.6466(6) 0.2911(6) 0.042 Uani 0.32 1 d P D 2 H61E H 0.2266 0.6612 0.3125 0.051 Uiso 0.32 1 calc PR D 2 H61F H 0.2288 0.6487 0.2760 0.051 Uiso 0.32 1 calc PR D 2 C612 C 0.2172(3) 0.6070(6) 0.2989(6) 0.049 Uani 0.32 1 d P D 2 H61G H 0.2286 0.5971 0.3179 0.059 Uiso 0.32 1 calc PR D 2 H61H H 0.2146 0.5917 0.2779 0.059 Uiso 0.32 1 calc PR D 2 C613 C 0.19690(10) 0.6090(2) 0.31129(19) 0.054 Uani 0.32 1 d P D 2 H61I H 0.1905 0.5852 0.3097 0.064 Uiso 0.32 1 calc PR D 2 H61J H 0.2000 0.6190 0.3350 0.064 Uiso 0.32 1 calc PR D 2 C14C C 0.16890(9) 0.51316(16) 0.26899(16) 0.035 Uani 1 1 d . . . C15C C 0.18091(8) 0.49602(16) 0.25443(18) 0.036 Uani 1 1 d . . . C16C C 0.19684(10) 0.47642(19) 0.2771(2) 0.048 Uani 1 1 d . . . H16I H 0.2050 0.4635 0.2676 0.058 Uiso 1 1 calc R . . C17C C 0.20081(10) 0.47561(19) 0.3119(2) 0.049 Uani 1 1 d . . . H17C H 0.2116 0.4622 0.3265 0.059 Uiso 1 1 calc R . . C18C C 0.18918(11) 0.49418(19) 0.32604(19) 0.054 Uani 1 1 d . . . H18C H 0.1923 0.4942 0.3506 0.064 Uiso 1 1 calc R . . C19C C 0.17299(10) 0.51277(17) 0.30493(17) 0.041 Uani 1 1 d . . . H19I H 0.1648 0.5251 0.3147 0.049 Uiso 1 1 calc R . . C20C C 0.17906(8) 0.49767(17) 0.21704(17) 0.036 Uani 1 1 d . . . C21C C 0.16235(8) 0.55544(15) 0.14802(15) 0.027 Uani 1 1 d . . . C22C C 0.16195(9) 0.56270(17) 0.11203(17) 0.037 Uani 1 1 d . . . H22I H 0.1676 0.5416 0.1037 0.044 Uiso 1 1 calc R . . C23C C 0.14171(10) 0.5702(2) 0.08653(17) 0.042 Uani 1 1 d . . . H23D H 0.1344 0.5858 0.0972 0.051 Uiso 1 1 calc R . . H23E H 0.1344 0.5475 0.0788 0.051 Uiso 1 1 calc R . . C24C C 0.14495(10) 0.58952(19) 0.05587(18) 0.043 Uani 1 1 d . . . H24E H 0.1350 0.6084 0.0462 0.051 Uiso 1 1 calc R . . H24F H 0.1443 0.5721 0.0372 0.051 Uiso 1 1 calc R . . C25C C 0.16541(10) 0.6065(2) 0.07092(17) 0.044 Uani 1 1 d . . . H25E H 0.1740 0.5965 0.0593 0.052 Uiso 1 1 calc R . . H25F H 0.1647 0.6330 0.0677 0.052 Uiso 1 1 calc R . . C26C C 0.17300(9) 0.59706(18) 0.10943(17) 0.039 Uani 1 1 d . . . H26D H 0.1703 0.6168 0.1234 0.046 Uiso 1 1 calc R . . H26E H 0.1872 0.5926 0.1178 0.046 Uiso 1 1 calc R . . C27C C 0.21167(8) 0.52721(18) 0.05894(17) 0.037 Uani 1 1 d . . . C28C C 0.19675(9) 0.51501(17) 0.06943(17) 0.036 Uani 1 1 d . . . C29C C 0.17796(9) 0.51317(19) 0.04381(19) 0.045 Uani 1 1 d . . . H29C H 0.1676 0.5033 0.0498 0.054 Uiso 1 1 calc R . . C30C C 0.17418(10) 0.5254(2) 0.01009(19) 0.048 Uani 1 1 d . . . H30C H 0.1613 0.5245 -0.0065 0.057 Uiso 1 1 calc R . . C31C C 0.18901(10) 0.5387(2) 0.00100(19) 0.047 Uani 1 1 d . . . H31C H 0.1865 0.5475 -0.0219 0.056 Uiso 1 1 calc R . . C32C C 0.20788(10) 0.53924(19) 0.02519(18) 0.044 Uani 1 1 d . . . H32C H 0.2182 0.5479 0.0185 0.053 Uiso 1 1 calc R . . C33C C 0.19864(8) 0.50604(16) 0.10511(18) 0.036 Uani 1 1 d . . . C34C C 0.22515(9) 0.53223(16) 0.18909(17) 0.033 Uani 1 1 d . . . C35C C 0.22689(10) 0.52685(19) 0.22630(19) 0.044 Uani 0.43 1 d P E 1 H35C H 0.2138 0.5271 0.2286 0.052 Uiso 0.43 1 calc PR E 1 C36C C 0.2376(2) 0.4893(5) 0.2394(4) 0.042 Uani 0.43 1 d P E 1 H36E H 0.2281 0.4692 0.2351 0.050 Uiso 0.43 1 calc PR E 1 H36F H 0.2470 0.4838 0.2278 0.050 Uiso 0.43 1 calc PR E 1 C37C C 0.2483(2) 0.4960(5) 0.2798(4) 0.052 Uani 0.43 1 d P E 1 H37E H 0.2425 0.4804 0.2933 0.063 Uiso 0.43 1 calc PR E 1 H37F H 0.2623 0.4899 0.2866 0.063 Uiso 0.43 1 calc PR E 1 C38C C 0.24624(16) 0.5319(4) 0.2871(3) 0.103 Uani 0.43 1 d P E 1 H38E H 0.2586 0.5414 0.3037 0.123 Uiso 0.43 1 calc PR E 1 H38F H 0.2361 0.5346 0.2976 0.123 Uiso 0.43 1 calc PR E 1 C39C C 0.2402(3) 0.5536(5) 0.2509(4) 0.053 Uani 0.43 1 d P E 1 H39E H 0.2334 0.5763 0.2519 0.064 Uiso 0.43 1 calc PR E 1 H39F H 0.2517 0.5590 0.2443 0.064 Uiso 0.43 1 calc PR E 1 C635 C 0.22689(10) 0.52685(19) 0.22630(19) 0.044 Uani 0.57 1 d P E 2 H635 H 0.2170 0.5087 0.2273 0.052 Uiso 0.57 1 calc PR E 2 C636 C 0.22406(19) 0.5639(4) 0.2455(3) 0.056 Uani 0.57 1 d P E 2 H63E H 0.2315 0.5840 0.2404 0.067 Uiso 0.57 1 calc PR E 2 H63F H 0.2102 0.5708 0.2380 0.067 Uiso 0.57 1 calc PR E 2 C637 C 0.2318(3) 0.5543(7) 0.2831(4) 0.117 Uani 0.57 1 d P E 2 H63G H 0.2365 0.5761 0.2975 0.140 Uiso 0.57 1 calc PR E 2 H63H H 0.2216 0.5427 0.2901 0.140 Uiso 0.57 1 calc PR E 2 C638 C 0.24624(16) 0.5319(4) 0.2871(3) 0.103 Uani 0.57 1 d P E 2 H63I H 0.2450 0.5118 0.3020 0.123 Uiso 0.57 1 calc PR E 2 H63J H 0.2585 0.5447 0.2999 0.123 Uiso 0.57 1 calc PR E 2 C639 C 0.2481(3) 0.5160(6) 0.2550(5) 0.097 Uani 0.57 1 d P E 2 H63K H 0.2500 0.4895 0.2570 0.116 Uiso 0.57 1 calc PR E 2 H63L H 0.2590 0.5272 0.2494 0.116 Uiso 0.57 1 calc PR E 2 C40C C 0.27523(9) 0.51698(19) 0.18282(18) 0.041 Uani 1 1 d . . . C41C C 0.28480(9) 0.54996(18) 0.18447(19) 0.043 Uani 1 1 d . . . C42C C 0.30194(11) 0.5554(2) 0.2141(2) 0.066 Uani 1 1 d . . . H42Q H 0.3091 0.5770 0.2156 0.079 Uiso 1 1 calc R . . C43C C 0.30845(12) 0.5312(2) 0.2402(2) 0.072 Uani 1 1 d . . . H43C H 0.3199 0.5361 0.2597 0.087 Uiso 1 1 calc R . . C44C C 0.29840(12) 0.4994(2) 0.2383(2) 0.064 Uani 1 1 d . . . H44C H 0.3027 0.4825 0.2569 0.077 Uiso 1 1 calc R . . C45C C 0.28220(10) 0.4919(2) 0.20944(19) 0.048 Uani 1 1 d . . . H45C H 0.2758 0.4694 0.2078 0.058 Uiso 1 1 calc R . . C46C C 0.27783(9) 0.57906(18) 0.15947(17) 0.039 Uani 1 1 d . . . C47C C 0.23489(8) 0.61547(17) 0.10554(16) 0.032 Uani 1 1 d . . . C48C C 0.22611(8) 0.64631(18) 0.08067(17) 0.037 Uani 1 1 d . . . H48C H 0.2366 0.6625 0.0789 0.044 Uiso 1 1 calc R . . C49C C 0.21385(12) 0.6320(2) 0.04436(19) 0.059 Uani 1 1 d . . . H49E H 0.2223 0.6249 0.0312 0.070 Uiso 1 1 calc R . . H49F H 0.2060 0.6109 0.0462 0.070 Uiso 1 1 calc R . . C50C C 0.20123(11) 0.6622(2) 0.0273(2) 0.064 Uani 1 1 d . . . H50E H 0.1884 0.6533 0.0119 0.077 Uiso 1 1 calc R . . H50F H 0.2072 0.6764 0.0131 0.077 Uiso 1 1 calc R . . C51C C 0.19916(11) 0.6849(2) 0.0561(2) 0.057 Uani 1 1 d . . . H51E H 0.1853 0.6859 0.0542 0.068 Uiso 1 1 calc R . . H51F H 0.2037 0.7098 0.0545 0.068 Uiso 1 1 calc R . . C52C C 0.21122(10) 0.66830(18) 0.09039(19) 0.044 Uani 1 1 d . . . H52E H 0.2032 0.6526 0.0996 0.053 Uiso 1 1 calc R . . H52F H 0.2176 0.6871 0.1079 0.053 Uiso 1 1 calc R . . C53C C 0.25364(7) 0.77626(17) 0.09013(14) 0.027 Uani 1 1 d . . . C54C C 0.25529(7) 0.74049(18) 0.08019(14) 0.030 Uani 1 1 d . . . C55C C 0.24584(8) 0.7308(2) 0.04514(16) 0.037 Uani 1 1 d . . . H55C H 0.2473 0.7070 0.0377 0.044 Uiso 1 1 calc R . . C56C C 0.23446(8) 0.7554(2) 0.02145(17) 0.045 Uani 1 1 d . . . H56C H 0.2281 0.7484 -0.0021 0.054 Uiso 1 1 calc R . . C57C C 0.23221(9) 0.7899(2) 0.03171(16) 0.041 Uani 1 1 d . . . H57C H 0.2241 0.8067 0.0154 0.050 Uiso 1 1 calc R . . C58C C 0.24187(8) 0.8003(2) 0.06619(16) 0.039 Uani 1 1 d . . . H58C H 0.2403 0.8242 0.0733 0.046 Uiso 1 1 calc R . . C59C C 0.26510(8) 0.71122(18) 0.10464(15) 0.031 Uani 1 1 d . . . C60C C 0.27371(7) 0.68563(16) 0.18891(15) 0.027 Uani 1 1 d . . . C61C C 0.28000(9) 0.65548(17) 0.21396(16) 0.035 Uani 1 1 d . . . H61O H 0.2859 0.6362 0.2037 0.042 Uiso 1 1 calc R . . C62C C 0.26321(9) 0.63891(17) 0.22378(16) 0.035 Uani 1 1 d . . . H62E H 0.2547 0.6580 0.2275 0.042 Uiso 1 1 calc R . . H62F H 0.2552 0.6223 0.2053 0.042 Uiso 1 1 calc R . . C63C C 0.27363(12) 0.61858(19) 0.25732(18) 0.053 Uani 1 1 d . . . H63Q H 0.2758 0.5931 0.2522 0.063 Uiso 1 1 calc R . . H63R H 0.2658 0.6190 0.2727 0.063 Uiso 1 1 calc R . . C64C C 0.29318(11) 0.6378(2) 0.27490(19) 0.059 Uani 1 1 d . . . H64E H 0.2936 0.6492 0.2970 0.070 Uiso 1 1 calc R . . H64F H 0.3041 0.6205 0.2800 0.070 Uiso 1 1 calc R . . C65C C 0.29468(9) 0.6663(2) 0.24953(17) 0.045 Uani 1 1 d . . . H65E H 0.3080 0.6670 0.2488 0.054 Uiso 1 1 calc R . . H65F H 0.2915 0.6904 0.2564 0.054 Uiso 1 1 calc R . . C66C C 0.29547(8) 0.78363(19) 0.23084(14) 0.032 Uani 1 1 d . . . C67C C 0.28221(7) 0.80087(16) 0.24291(14) 0.025 Uani 1 1 d . . . C68C C 0.28843(8) 0.8131(2) 0.27760(15) 0.041 Uani 1 1 d . . . H68C H 0.2796 0.8251 0.2861 0.049 Uiso 1 1 calc R . . C69C C 0.30755(11) 0.8077(3) 0.29935(18) 0.077 Uani 1 1 d . . . H69C H 0.3116 0.8154 0.3229 0.092 Uiso 1 1 calc R . . C70C C 0.32073(11) 0.7914(3) 0.2873(2) 0.091 Uani 1 1 d . . . H70C H 0.3339 0.7886 0.3021 0.109 Uiso 1 1 calc R . . C71C C 0.31473(10) 0.7793(3) 0.25389(18) 0.069 Uani 1 1 d . . . H71C H 0.3239 0.7675 0.2458 0.082 Uiso 1 1 calc R . . C72C C 0.26147(7) 0.80760(15) 0.22179(13) 0.020 Uani 1 1 d . . . C73C C 0.22489(7) 0.77517(14) 0.15143(13) 0.019 Uani 1 1 d . . . C74C C 0.20345(7) 0.77788(16) 0.13169(14) 0.024 Uani 1 1 d . . . H74C H 0.1983 0.7999 0.1396 0.029 Uiso 1 1 calc R . . C75C C 0.19829(8) 0.77968(19) 0.09213(15) 0.034 Uani 1 1 d . . . H75E H 0.2060 0.7620 0.0843 0.041 Uiso 1 1 calc R . . H75F H 0.2007 0.8042 0.0848 0.041 Uiso 1 1 calc R . . C76C C 0.17642(8) 0.7703(2) 0.07742(16) 0.040 Uani 1 1 d . . . H76E H 0.1684 0.7925 0.0728 0.048 Uiso 1 1 calc R . . H76F H 0.1732 0.7565 0.0554 0.048 Uiso 1 1 calc R . . C77C C 0.17263(8) 0.7472(2) 0.10563(16) 0.043 Uani 1 1 d . . . H77E H 0.1626 0.7588 0.1132 0.051 Uiso 1 1 calc R . . H77F H 0.1680 0.7229 0.0964 0.051 Uiso 1 1 calc R . . C78C C 0.19203(7) 0.74454(17) 0.13633(15) 0.028 Uani 1 1 d . . . H78E H 0.1990 0.7219 0.1351 0.033 Uiso 1 1 calc R . . H78F H 0.1899 0.7454 0.1589 0.033 Uiso 1 1 calc R . . C79C C 0.14834(7) 0.82308(13) 0.17190(13) 0.017 Uani 1 1 d . . . C80C C 0.16401(7) 0.83350(13) 0.16242(13) 0.016 Uani 1 1 d . . . C81C C 0.16022(8) 0.84690(15) 0.12868(14) 0.023 Uani 1 1 d . . . H81C H 0.1707 0.8550 0.1220 0.028 Uiso 1 1 calc R . . C82C C 0.14151(8) 0.84840(16) 0.10520(14) 0.028 Uani 1 1 d . . . H82C H 0.1391 0.8570 0.0822 0.034 Uiso 1 1 calc R . . C83C C 0.12624(8) 0.83730(16) 0.11520(14) 0.027 Uani 1 1 d . . . H83C H 0.1133 0.8383 0.0990 0.032 Uiso 1 1 calc R . . C84C C 0.12976(7) 0.82491(14) 0.14836(14) 0.022 Uani 1 1 d . . . H84C H 0.1192 0.8175 0.1551 0.026 Uiso 1 1 calc R . . C85C C 0.18484(7) 0.82868(14) 0.18450(13) 0.016 Uani 1 1 d . . . C86C C 0.21343(7) 0.76972(14) 0.24439(13) 0.018 Uani 1 1 d . . . C87C C 0.23429(7) 0.75908(16) 0.26363(14) 0.024 Uani 1 1 d . . . H87C H 0.2431 0.7773 0.2589 0.029 Uiso 1 1 calc R . . C88C C 0.23889(9) 0.75654(19) 0.30323(15) 0.038 Uani 1 1 d . . . H88E H 0.2409 0.7808 0.3140 0.046 Uiso 1 1 calc R . . H88F H 0.2282 0.7443 0.3084 0.046 Uiso 1 1 calc R . . C89C C 0.25759(9) 0.73432(19) 0.31658(15) 0.038 Uani 1 1 d . . . H89E H 0.2573 0.7177 0.3353 0.045 Uiso 1 1 calc R . . H89F H 0.2691 0.7503 0.3259 0.045 Uiso 1 1 calc R . . C90C C 0.25849(8) 0.71282(18) 0.28490(15) 0.035 Uani 1 1 d . . . H90E H 0.2700 0.7202 0.2791 0.042 Uiso 1 1 calc R . . H90F H 0.2593 0.6866 0.2899 0.042 Uiso 1 1 calc R . . C91C C 0.23951(8) 0.72181(17) 0.25460(15) 0.034 Uani 1 1 d . . . H91E H 0.2416 0.7220 0.2321 0.040 Uiso 1 1 calc R . . H91F H 0.2291 0.7042 0.2533 0.040 Uiso 1 1 calc R . . C92C C 0.18696(7) 0.77673(15) 0.30714(13) 0.019 Uani 1 1 d . . . C93C C 0.17999(7) 0.74278(15) 0.31016(13) 0.020 Uani 1 1 d . . . C94C C 0.18828(8) 0.72332(16) 0.34131(14) 0.026 Uani 1 1 d . . . H94C H 0.1835 0.7000 0.3437 0.032 Uiso 1 1 calc R . . C95C C 0.20351(8) 0.73832(17) 0.36858(14) 0.027 Uani 1 1 d . . . H95C H 0.2091 0.7252 0.3897 0.033 Uiso 1 1 calc R . . C96C C 0.21057(8) 0.77201(17) 0.36528(14) 0.028 Uani 1 1 d . . . H96C H 0.2211 0.7819 0.3840 0.034 Uiso 1 1 calc R . . C97C C 0.20238(7) 0.79151(16) 0.33477(13) 0.022 Uani 1 1 d . . . H97C H 0.2072 0.8148 0.3326 0.027 Uiso 1 1 calc R . . C98C C 0.16471(7) 0.72410(14) 0.28154(13) 0.018 Uani 1 1 d . . . C99C C 0.14941(7) 0.71802(14) 0.19271(13) 0.019 Uani 1 1 d . . . C300 C 0.13634(8) 0.69799(15) 0.16171(13) 0.022 Uani 1 1 d . . . H300 H 0.1275 0.6819 0.1691 0.027 Uiso 1 1 calc R . . C301 C 0.12380(8) 0.72377(17) 0.13222(15) 0.033 Uani 1 1 d . . . H30D H 0.1124 0.7329 0.1375 0.040 Uiso 1 1 calc R . . H30E H 0.1316 0.7446 0.1297 0.040 Uiso 1 1 calc R . . C302 C 0.11731(10) 0.7015(2) 0.09980(16) 0.045 Uani 1 1 d . . . H30F H 0.1170 0.7163 0.0795 0.054 Uiso 1 1 calc R . . H30G H 0.1041 0.6917 0.0954 0.054 Uiso 1 1 calc R . . C303 C 0.13227(8) 0.67064(18) 0.10589(15) 0.033 Uani 1 1 d . . . H30H H 0.1257 0.6469 0.1036 0.040 Uiso 1 1 calc R . . H30I H 0.1389 0.6719 0.0886 0.040 Uiso 1 1 calc R . . C304 C 0.14705(9) 0.67561(16) 0.14298(14) 0.029 Uani 1 1 d . . . H30J H 0.1510 0.6520 0.1546 0.035 Uiso 1 1 calc R . . H30K H 0.1588 0.6884 0.1425 0.035 Uiso 1 1 calc R . . C305 C 0.12664(18) 0.6612(3) 0.3160(3) 0.092 Uani 1 1 d . . . C306 C 0.1578(3) 0.4260(5) 0.1068(4) 0.179 Uani 1 1 d . . . C307 C 0.2023(2) 0.4058(3) 0.1810(4) 0.110 Uani 1 1 d . . . C308 C 0.32301(10) 0.6341(2) 0.1435(3) 0.072 Uani 1 1 d . . . C309 C 0.22178(10) 0.90948(19) 0.1687(2) 0.053 Uani 1 1 d . . . C310 C 0.24021(14) 0.8951(3) 0.2607(3) 0.088 Uani 1 1 d . . . Ga1D Ga 0.5000 0.56850(2) 0.2500 0.022 Uani 1 2 d S . . Ga2D Ga 0.458023(7) 0.493697(16) 0.285554(15) 0.018 Uani 1 1 d . . . Ga3D Ga 0.424123(8) 0.388420(16) 0.299196(14) 0.018 Uani 1 1 d . . . Ga4D Ga 0.453387(8) 0.280344(16) 0.278221(15) 0.020 Uani 1 1 d . . . Ga5D Ga 0.5000 0.20932(2) 0.2500 0.020 Uani 1 2 d S . . O1D O 0.50148(5) 0.57159(10) 0.29796(10) 0.024 Uani 1 1 d . . . O2D O 0.45937(5) 0.48188(11) 0.23935(10) 0.026 Uani 1 1 d . . . O3D O 0.41114(5) 0.42108(10) 0.26105(9) 0.020 Uani 1 1 d . . . O4D O 0.47440(5) 0.45485(10) 0.31378(10) 0.027 Uani 1 1 d . . . O5D O 0.43682(5) 0.35680(10) 0.33818(9) 0.022 Uani 1 1 d . . . O6D O 0.44605(5) 0.31602(10) 0.24003(9) 0.021 Uani 1 1 d . . . O7D O 0.47320(5) 0.20792(10) 0.21844(10) 0.023 Uani 1 1 d . . . O8D O 0.48086(5) 0.29304(10) 0.30339(9) 0.024 Uani 1 1 d . . . O9D O 0.48071(6) 0.60990(11) 0.23561(11) 0.034 Uani 1 1 d . . . O10D O 0.45774(8) 0.59311(14) 0.25428(17) 0.067 Uani 1 1 d . . . O11D O 0.45843(9) 0.64659(16) 0.23663(18) 0.078 Uani 1 1 d . . . O12D O 0.41512(5) 0.41377(11) 0.33422(10) 0.030 Uani 1 1 d . . . O13D O 0.39778(5) 0.36440(10) 0.28456(9) 0.023 Uani 1 1 d . . . O14D O 0.49610(6) 0.16902(11) 0.27979(12) 0.036 Uani 1 1 d . . . N1D N 0.45942(6) 0.51803(12) 0.33215(11) 0.019 Uani 1 1 d . . . H1D1 H 0.4504 0.5364 0.3267 0.023 Uiso 1 1 calc R . . H1D2 H 0.4553 0.5012 0.3446 0.023 Uiso 1 1 calc R . . N2D N 0.47843(6) 0.52784(12) 0.28355(11) 0.018 Uani 1 1 d . . . N3D N 0.48018(6) 0.52957(12) 0.25051(11) 0.021 Uani 1 1 d . . . N4D N 0.43375(6) 0.52604(12) 0.26074(11) 0.020 Uani 1 1 d . . . H4D1 H 0.4280 0.5318 0.2767 0.024 Uiso 1 1 calc R . . H4D2 H 0.4380 0.5473 0.2542 0.024 Uiso 1 1 calc R . . N5D N 0.43828(6) 0.45532(11) 0.28214(11) 0.017 Uani 1 1 d . . . N6D N 0.44559(6) 0.42641(12) 0.30541(11) 0.018 Uani 1 1 d . . . N7D N 0.45302(7) 0.25096(13) 0.32218(11) 0.026 Uani 1 1 d . . . H7D1 H 0.4403 0.2451 0.3189 0.031 Uiso 1 1 calc R . . H7D2 H 0.4597 0.2297 0.3231 0.031 Uiso 1 1 calc R . . N8D N 0.44248(6) 0.32020(12) 0.29870(11) 0.019 Uani 1 1 d . . . N9D N 0.43351(6) 0.34795(12) 0.27454(10) 0.017 Uani 1 1 d . . . N10D N 0.42806(6) 0.25180(13) 0.24966(12) 0.027 Uani 1 1 d . . . H10W H 0.4278 0.2310 0.2617 0.032 Uiso 1 1 calc R . . H10X H 0.4175 0.2655 0.2492 0.032 Uiso 1 1 calc R . . N11D N 0.46715(6) 0.24625(12) 0.25685(11) 0.019 Uani 1 1 d . . . N12D N 0.48756(6) 0.24591(12) 0.27411(11) 0.020 Uani 1 1 d . . . N13D N 0.46517(8) 0.61483(16) 0.24125(15) 0.041 Uani 1 1 d . . . C1D C 0.47781(7) 0.53299(15) 0.35564(13) 0.021 Uani 1 1 d . . . C2D C 0.49093(7) 0.55057(14) 0.34286(14) 0.021 Uani 1 1 d . . . C3D C 0.50648(7) 0.56940(15) 0.36669(15) 0.026 Uani 1 1 d . . . H3D H 0.5153 0.5821 0.3586 0.031 Uiso 1 1 calc R . . C4D C 0.50915(8) 0.56980(17) 0.40166(15) 0.031 Uani 1 1 d . . . H4D H 0.5196 0.5833 0.4174 0.037 Uiso 1 1 calc R . . C5D C 0.49670(8) 0.55066(17) 0.41390(15) 0.031 Uani 1 1 d . . . H5D H 0.4991 0.5497 0.4382 0.037 Uiso 1 1 calc R . . C6D C 0.48092(8) 0.53297(16) 0.39107(14) 0.026 Uani 1 1 d . . . H6D H 0.4721 0.5207 0.3995 0.031 Uiso 1 1 calc R . . C7D C 0.48993(7) 0.55023(14) 0.30634(14) 0.021 Uani 1 1 d . . . C8D C 0.46950(7) 0.50426(16) 0.22922(14) 0.025 Uani 1 1 d . F . C9D C 0.46920(9) 0.5035(2) 0.19287(16) 0.046 Uani 1 1 d . . . C10D C 0.47723(13) 0.4651(3) 0.1847(2) 0.052 Uani 0.75 1 d P F 1 H10O H 0.4916 0.4637 0.1955 0.062 Uiso 0.75 1 calc PR F 1 H10P H 0.4714 0.4447 0.1932 0.062 Uiso 0.75 1 calc PR F 1 C11D C 0.47074(15) 0.4647(4) 0.1449(3) 0.078 Uani 0.75 1 d P F 1 H11G H 0.4811 0.4742 0.1370 0.094 Uiso 0.75 1 calc PR F 1 H11H H 0.4673 0.4400 0.1357 0.094 Uiso 0.75 1 calc PR F 1 C12D C 0.45313(13) 0.4891(3) 0.1333(2) 0.089 Uani 0.75 1 d P F 1 H12G H 0.4417 0.4756 0.1179 0.107 Uiso 0.75 1 calc PR F 1 H12H H 0.4555 0.5097 0.1199 0.107 Uiso 0.75 1 calc PR F 1 C13D C 0.44887(13) 0.5034(4) 0.1652(2) 0.055 Uani 0.75 1 d P F 1 H13M H 0.4432 0.5280 0.1610 0.066 Uiso 0.75 1 calc PR F 1 H13N H 0.4400 0.4871 0.1716 0.066 Uiso 0.75 1 calc PR F 1 C710 C 0.4542(4) 0.5432(7) 0.1749(6) 0.040 Uani 0.25 1 d P F 2 H71B H 0.4445 0.5475 0.1862 0.048 Uiso 0.25 1 calc PR F 2 H71D H 0.4622 0.5652 0.1769 0.048 Uiso 0.25 1 calc PR F 2 C711 C 0.4444(4) 0.5314(9) 0.1365(7) 0.058 Uani 0.25 1 d P F 2 H71E H 0.4477 0.5484 0.1208 0.069 Uiso 0.25 1 calc PR F 2 H71F H 0.4301 0.5307 0.1300 0.069 Uiso 0.25 1 calc PR F 2 C712 C 0.45313(13) 0.4891(3) 0.1333(2) 0.089 Uani 0.25 1 d P F 2 H71G H 0.4429 0.4736 0.1173 0.107 Uiso 0.25 1 calc PR F 2 H71H H 0.4644 0.4902 0.1253 0.107 Uiso 0.25 1 calc PR F 2 C713 C 0.4592(5) 0.4759(8) 0.1712(6) 0.048 Uani 0.25 1 d P F 2 H71I H 0.4476 0.4691 0.1767 0.058 Uiso 0.25 1 calc PR F 2 H71J H 0.4677 0.4543 0.1745 0.058 Uiso 0.25 1 calc PR F 2 C14D C 0.41890(7) 0.51076(15) 0.23019(13) 0.020 Uani 1 1 d . . . C15D C 0.41206(7) 0.47586(14) 0.23128(13) 0.020 Uani 1 1 d . . . C16D C 0.39677(8) 0.46298(16) 0.20186(14) 0.027 Uani 1 1 d . . . H16J H 0.3916 0.4395 0.2023 0.033 Uiso 1 1 calc R . . C17D C 0.38920(9) 0.48426(17) 0.17230(16) 0.035 Uani 1 1 d . . . H17D H 0.3790 0.4752 0.1525 0.042 Uiso 1 1 calc R . . C18D C 0.39645(9) 0.51891(19) 0.17150(15) 0.035 Uani 1 1 d . . . H18D H 0.3913 0.5334 0.1512 0.042 Uiso 1 1 calc R . . C19D C 0.41131(8) 0.53212(17) 0.20056(15) 0.030 Uani 1 1 d . . . H19J H 0.4163 0.5557 0.2002 0.036 Uiso 1 1 calc R . . C20D C 0.42068(7) 0.45018(14) 0.25997(13) 0.018 Uani 1 1 d . . . C21D C 0.46470(7) 0.42922(15) 0.32137(14) 0.022 Uani 1 1 d . . . C22D C 0.47553(8) 0.40344(17) 0.34990(16) 0.034 Uani 1 1 d . . . H22J H 0.4662 0.3855 0.3534 0.041 Uiso 1 1 calc R . . C23D C 0.48586(10) 0.4233(2) 0.38416(18) 0.048 Uani 1 1 d . . . H23F H 0.4901 0.4474 0.3794 0.057 Uiso 1 1 calc R . . H23G H 0.4769 0.4264 0.3972 0.057 Uiso 1 1 calc R . . C24D C 0.49195(9) 0.38347(19) 0.3428(2) 0.056 Uani 1 1 d . . . H24G H 0.4985 0.3992 0.3307 0.067 Uiso 1 1 calc R . . H24H H 0.4871 0.3615 0.3287 0.067 Uiso 1 1 calc R . . C25D C 0.50565(13) 0.3740(3) 0.3799(3) 0.097 Uani 1 1 d . . . H25G H 0.5026 0.3495 0.3863 0.116 Uiso 1 1 calc R . . H25H H 0.5193 0.3742 0.3809 0.116 Uiso 1 1 calc R . . C26D C 0.50281(13) 0.4016(3) 0.4047(3) 0.083 Uani 1 1 d . . . H26F H 0.5004 0.3896 0.4243 0.100 Uiso 1 1 calc R . . H26G H 0.5145 0.4171 0.4142 0.100 Uiso 1 1 calc R . . C27D C 0.46128(8) 0.26890(16) 0.35572(14) 0.026 Uani 1 1 d . . . C28D C 0.45561(7) 0.30417(16) 0.35992(14) 0.025 Uani 1 1 d . . . C29D C 0.46245(8) 0.31944(17) 0.39318(14) 0.029 Uani 1 1 d . . . H29D H 0.4583 0.3430 0.3967 0.035 Uiso 1 1 calc R . . C30D C 0.47520(9) 0.30053(19) 0.42108(15) 0.038 Uani 1 1 d . . . H30L H 0.4798 0.3111 0.4436 0.046 Uiso 1 1 calc R . . C31D C 0.48122(9) 0.2662(2) 0.41613(17) 0.042 Uani 1 1 d . . . H31D H 0.4902 0.2536 0.4352 0.050 Uiso 1 1 calc R . . C32D C 0.47419(8) 0.2503(2) 0.38374(15) 0.036 Uani 1 1 d . . . H32D H 0.4782 0.2266 0.3806 0.043 Uiso 1 1 calc R . . C33D C 0.44396(7) 0.32739(15) 0.33085(13) 0.021 Uani 1 1 d . . . C34D C 0.43617(7) 0.34262(14) 0.24478(13) 0.017 Uani 1 1 d . . . C35D C 0.42703(7) 0.36864(15) 0.21518(13) 0.023 Uani 1 1 d . . . H35D H 0.4187 0.3862 0.2221 0.027 Uiso 1 1 calc R . . C36D C 0.41474(8) 0.34987(17) 0.18103(14) 0.029 Uani 1 1 d . . . H36Q H 0.4208 0.3268 0.1782 0.035 Uiso 1 1 calc R . . H36R H 0.4014 0.3449 0.1808 0.035 Uiso 1 1 calc R . . C37D C 0.41413(9) 0.37609(19) 0.15209(15) 0.038 Uani 1 1 d . . . H37Q H 0.4014 0.3886 0.1434 0.046 Uiso 1 1 calc R . . H37R H 0.4160 0.3630 0.1325 0.046 Uiso 1 1 calc R . . C38D C 0.43049(9) 0.40318(17) 0.16754(15) 0.033 Uani 1 1 d . . . H38Q H 0.4251 0.4275 0.1686 0.040 Uiso 1 1 calc R . . H38R H 0.4389 0.4045 0.1533 0.040 Uiso 1 1 calc R . . C39D C 0.44216(8) 0.38937(16) 0.20459(14) 0.027 Uani 1 1 d . . . H39Q H 0.4529 0.3733 0.2044 0.033 Uiso 1 1 calc R . . H39R H 0.4477 0.4097 0.2207 0.033 Uiso 1 1 calc R . . C40D C 0.42536(7) 0.24170(15) 0.21389(14) 0.023 Uani 1 1 d . . . C41D C 0.44072(7) 0.22787(15) 0.20480(14) 0.023 Uani 1 1 d . . . C42D C 0.43678(8) 0.21621(17) 0.17089(15) 0.031 Uani 1 1 d . . . H42F H 0.4470 0.2066 0.1644 0.038 Uiso 1 1 calc R . . C43D C 0.41816(9) 0.21832(19) 0.14617(16) 0.040 Uani 1 1 d . . . H43D H 0.4156 0.2098 0.1231 0.047 Uiso 1 1 calc R . . C44D C 0.40317(9) 0.2332(2) 0.15553(16) 0.041 Uani 1 1 d . . . H44D H 0.3904 0.2352 0.1388 0.049 Uiso 1 1 calc R . . C45D C 0.40704(8) 0.24492(17) 0.18902(15) 0.031 Uani 1 1 d . . . H45D H 0.3969 0.2555 0.1952 0.037 Uiso 1 1 calc R . . C46D C 0.46124(7) 0.22674(14) 0.22830(14) 0.020 Uani 1 1 d . . . C47D C 0.49317(7) 0.27114(15) 0.29792(14) 0.023 Uani 1 1 d . . . C48D C 0.51418(7) 0.27510(16) 0.31993(14) 0.027 Uani 1 1 d . . . H48D H 0.5215 0.2539 0.3158 0.032 Uiso 1 1 calc R . . C49D C 0.51811(8) 0.27820(16) 0.35890(14) 0.028 Uani 1 1 d . . . H49G H 0.5172 0.2543 0.3691 0.033 Uiso 1 1 calc R . . H49H H 0.5087 0.2949 0.3635 0.033 Uiso 1 1 calc R . . C50D C 0.53882(9) 0.29315(19) 0.37384(16) 0.039 Uani 1 1 d . . . H50G H 0.5405 0.3080 0.3948 0.047 Uiso 1 1 calc R . . H50H H 0.5485 0.2733 0.3802 0.047 Uiso 1 1 calc R . . C51D C 0.54110(9) 0.3160(2) 0.34461(16) 0.048 Uani 1 1 d . . . H51G H 0.5421 0.3419 0.3511 0.058 Uiso 1 1 calc R . . H51H H 0.5530 0.3090 0.3402 0.058 Uiso 1 1 calc R . . C52D C 0.52325(8) 0.30958(19) 0.31236(15) 0.036 Uani 1 1 d . . . H52G H 0.5270 0.3066 0.2915 0.043 Uiso 1 1 calc R . . H52H H 0.5140 0.3300 0.3084 0.043 Uiso 1 1 calc R . . C53D C 0.40740(11) 0.39178(19) 0.3579(2) 0.049 Uani 1 1 d . . . C54D C 0.37995(10) 0.3865(2) 0.2773(2) 0.050 Uani 1 1 d . . . C55D C 0.48023(13) 0.1417(3) 0.2689(3) 0.089 Uani 1 1 d . . . N1N N 0.00199(11) 0.45427(19) 0.9411(2) 0.067 Uani 1 1 d . . . N2N N 0.05610(6) 0.87776(12) 0.94633(12) 0.025 Uani 1 1 d . . . N3N N 0.12513(7) 0.84871(15) 0.81435(13) 0.034 Uani 1 1 d . . . N4N N 0.16890(6) 0.77281(14) 0.81913(13) 0.031 Uani 1 1 d . . . N5N N 0.27684(9) 0.5986(2) 0.96020(19) 0.062 Uani 1 1 d . . . N6N N 0.10652(7) 0.50792(15) 0.73003(14) 0.038 Uani 1 1 d . . . N7N N 0.39998(7) 0.61972(14) 0.96614(13) 0.033 Uani 1 1 d . . . N8N N 0.40550(6) 0.48785(12) 0.81931(12) 0.023 Uani 1 1 d . . . N9N N 0.44446(9) 0.28552(17) 0.88482(17) 0.050 Uani 1 1 d . . . N10N N 0.25377(11) 0.0818(2) 0.8453(2) 0.074 Uani 1 1 d . . . N11N N 0.23588(6) 0.26277(14) 0.96078(11) 0.026 Uani 1 1 d . . . N12N N 0.0962(3) 0.6133(5) 0.3927(9) 0.391 Uani 1 1 d . . . N13N N 0.12475(11) 0.55878(16) 0.29834(18) 0.059 Uani 1 1 d . . . N14N N 0.26858(8) 0.47310(13) 0.08413(14) 0.034 Uani 1 1 d . . . N15N N 0.26128(7) 0.55358(14) 0.03234(13) 0.034 Uani 1 1 d . . . N16N N 0.26167(9) 0.88527(19) 0.13417(17) 0.055 Uani 1 1 d . . . N17N N 0.18405(7) 0.88740(13) 0.26014(12) 0.031 Uani 1 1 d . . . N18N N 0.12511(6) 0.79856(12) 0.26984(11) 0.021 Uani 1 1 d . . . N19N N 0.03090(9) 0.61115(17) 0.05865(17) 0.051 Uani 1 1 d . . . N20N N 0.48916(16) 0.1834(2) 0.1335(2) 0.094 Uani 1 1 d . . . N21N N 0.40142(6) 0.26688(12) 0.31423(11) 0.022 Uani 1 1 d . . . N22N N 0.43895(6) 0.47042(13) 0.39708(11) 0.024 Uani 1 1 d . . . N23N N 0.36710(19) 0.1734(2) 0.8569(2) 0.125 Uani 1 1 d . . . N24N N 0.99941(7) 0.80005(15) 0.97713(13) 0.032 Uani 1 1 d . . . N25N N 0.18618(6) 0.68817(13) 0.85587(13) 0.029 Uani 1 1 d . . . N26N N 0.11738(11) 0.4561(4) 0.1151(3) 0.241 Uani 1 1 d D . . N27N N 0.3219(3) 0.1518(4) 0.0332(8) 0.544 Uani 1 1 d D . . O1N O 0.01167(8) 0.42608(16) 0.94855(19) 0.079 Uani 1 1 d . . . O2N O -0.00622(8) 0.46530(14) 0.90665(17) 0.065 Uani 1 1 d . . . O3N O -0.00071(8) 0.47194(14) 0.96607(16) 0.063 Uani 1 1 d . . . O4N O 0.07173(5) 0.86080(11) 0.96399(10) 0.030 Uani 1 1 d . . . O5N O 0.05614(6) 0.89775(12) 0.92249(11) 0.038 Uani 1 1 d . . . O6N O 0.04122(5) 0.87306(11) 0.95438(11) 0.031 Uani 1 1 d . . . O7N O 0.13135(7) 0.83955(14) 0.79095(11) 0.047 Uani 1 1 d . . . O8N O 0.12532(8) 0.88063(13) 0.82316(13) 0.050 Uani 1 1 d . . . O9N O 0.11794(6) 0.82472(11) 0.82832(11) 0.036 Uani 1 1 d . . . O10N O 0.18389(5) 0.78622(12) 0.81525(12) 0.038 Uani 1 1 d . . . O11N O 0.16224(6) 0.78802(12) 0.84018(12) 0.038 Uani 1 1 d . . . O12N O 0.16105(6) 0.74512(11) 0.80305(11) 0.033 Uani 1 1 d . . . O13N O 0.28840(8) 0.57515(14) 0.95626(16) 0.063 Uani 1 1 d . . . O14N O 0.28405(11) 0.62827(18) 0.9730(2) 0.094 Uani 1 1 d . . . O15N O 0.25986(9) 0.5931(2) 0.9504(2) 0.099 Uani 1 1 d . . . O16N O 0.10086(7) 0.47612(15) 0.72322(14) 0.058 Uani 1 1 d . . . O17N O 0.11993(6) 0.52002(12) 0.72088(11) 0.036 Uani 1 1 d . . . O18N O 0.09936(6) 0.52789(13) 0.74791(12) 0.045 Uani 1 1 d . . . O19N O 0.41035(8) 0.61378(14) 0.94835(15) 0.064 Uani 1 1 d . . . O20N O 0.39399(6) 0.65000(11) 0.96977(11) 0.035 Uani 1 1 d . . . O21N O 0.39535(6) 0.59245(11) 0.98065(11) 0.034 Uani 1 1 d . . . O22N O 0.39759(6) 0.51274(12) 0.80022(11) 0.037 Uani 1 1 d . . . O23N O 0.40459(6) 0.48471(11) 0.84991(10) 0.029 Uani 1 1 d . . . O24N O 0.41507(6) 0.46443(11) 0.81012(10) 0.029 Uani 1 1 d . . . O25N O 0.45241(8) 0.29674(17) 0.86521(16) 0.070 Uani 1 1 d . . . O26N O 0.44634(7) 0.30282(14) 0.91312(14) 0.054 Uani 1 1 d . . . O27N O 0.43463(7) 0.25765(13) 0.87850(14) 0.053 Uani 1 1 d . . . O28N O 0.26253(9) 0.05402(15) 0.83987(19) 0.081 Uani 1 1 d . . . O29N O 0.26101(13) 0.11094(17) 0.8495(3) 0.118 Uani 1 1 d . . . O30N O 0.23674(10) 0.07769(19) 0.84359(18) 0.088 Uani 1 1 d . . . O31N O 0.23167(6) 0.23285(12) 0.94771(10) 0.032 Uani 1 1 d . . . O32N O 0.25342(5) 0.27436(11) 0.97080(10) 0.031 Uani 1 1 d . . . O33N O 0.22323(5) 0.28347(12) 0.96490(11) 0.033 Uani 1 1 d . . . O34N O 0.10823(18) 0.6191(3) 0.3782(3) 0.179 Uani 1 1 d . . . O35N O 0.0916(3) 0.6452(4) 0.4071(5) 0.309 Uani 1 1 d . . . O36N O 0.09169(14) 0.58240(19) 0.3932(4) 0.187 Uani 1 1 d . . . O37N O 0.12643(8) 0.52665(13) 0.30140(14) 0.056 Uani 1 1 d . . . O38N O 0.13561(9) 0.57699(13) 0.28575(15) 0.065 Uani 1 1 d . . . O39N O 0.11328(12) 0.57576(15) 0.3089(2) 0.105 Uani 1 1 d . . . O40N O 0.27922(6) 0.45508(11) 0.07095(12) 0.039 Uani 1 1 d . . . O41N O 0.27432(6) 0.50311(11) 0.09689(12) 0.037 Uani 1 1 d . . . O42N O 0.25288(7) 0.46029(12) 0.08370(13) 0.045 Uani 1 1 d . . . O43N O 0.25383(6) 0.52423(12) 0.01955(12) 0.037 Uani 1 1 d . . . O44N O 0.27601(6) 0.56499(12) 0.02749(12) 0.040 Uani 1 1 d . . . O45N O 0.25385(6) 0.57209(12) 0.05057(12) 0.042 Uani 1 1 d . . . O46N O 0.27203(9) 0.87880(18) 0.11795(17) 0.079 Uani 1 1 d . . . O47N O 0.25964(9) 0.91663(14) 0.14482(17) 0.071 Uani 1 1 d . . . O48N O 0.25170(8) 0.85853(13) 0.14027(13) 0.051 Uani 1 1 d . . . O49N O 0.19643(8) 0.86248(12) 0.26357(16) 0.061 Uani 1 1 d . . . O50N O 0.18976(6) 0.91892(11) 0.26316(12) 0.042 Uani 1 1 d . . . O51N O 0.16700(7) 0.87865(13) 0.25480(15) 0.058 Uani 1 1 d . . . O52N O 0.13081(5) 0.76967(10) 0.28540(10) 0.028 Uani 1 1 d . . . O53N O 0.13684(5) 0.82131(11) 0.26674(10) 0.028 Uani 1 1 d . . . O54N O 0.10695(5) 0.80532(11) 0.25707(10) 0.027 Uani 1 1 d . . . O55N O 0.03724(8) 0.58730(15) 0.08116(13) 0.059 Uani 1 1 d . . . O56N O 0.02126(8) 0.60200(14) 0.02811(12) 0.055 Uani 1 1 d . . . O57N O 0.03411(10) 0.64350(16) 0.06605(18) 0.092 Uani 1 1 d . . . O58N O 0.49007(9) 0.18627(18) 0.10439(15) 0.075 Uani 1 1 d . . . O59N O 0.5044(2) 0.1838(3) 0.15826(19) 0.212 Uani 1 1 d . . . O60N O 0.47395(16) 0.1816(2) 0.1392(2) 0.133 Uani 1 1 d . . . O61N O 0.41079(6) 0.24084(11) 0.30704(11) 0.035 Uani 1 1 d . . . O62N O 0.40987(5) 0.28988(12) 0.33555(10) 0.031 Uani 1 1 d . . . O63N O 0.38332(5) 0.26817(11) 0.29874(10) 0.029 Uani 1 1 d . . . O64N O 0.44095(6) 0.46579(11) 0.36762(10) 0.028 Uani 1 1 d . . . O65N O 0.44847(7) 0.49324(13) 0.41727(11) 0.045 Uani 1 1 d . . . O66N O 0.42700(5) 0.45095(11) 0.40421(10) 0.030 Uani 1 1 d . . . O67N O 0.37069(9) 0.19573(14) 0.87921(14) 0.063 Uani 1 1 d . . . O68N O 0.3707(2) 0.1770(2) 0.8311(2) 0.170 Uani 1 1 d . . . O69N O 0.3622(4) 0.1470(4) 0.8651(3) 0.460 Uani 1 1 d . . . O70N O 0.99442(6) 0.78408(14) 0.94910(12) 0.048 Uani 1 1 d . . . O71N O 1.01216(6) 0.82428(12) 0.98414(12) 0.038 Uani 1 1 d . . . O72N O 0.99143(9) 0.7921(2) 0.99754(14) 0.104 Uani 1 1 d . . . O73N O 0.19246(6) 0.67191(11) 0.83536(12) 0.036 Uani 1 1 d . . . O74N O 0.19435(5) 0.71593(11) 0.87124(11) 0.032 Uani 1 1 d . . . O75N O 0.17120(5) 0.67619(11) 0.86123(11) 0.033 Uani 1 1 d . . . O76N O 0.13103(7) 0.48319(16) 0.13747(17) 0.070 Uani 1 1 d D . . O77N O 0.10255(14) 0.4702(2) 0.1256(3) 0.163 Uani 1 1 d D . . O79N O 0.30537(14) 0.1633(2) 0.0058(2) 0.127 Uani 1 1 d D . . O80N O 0.3386(2) 0.1715(4) 0.0498(4) 0.287 Uani 1 1 d D . . O81N O 0.3273(5) 0.1197(4) 0.0336(7) 0.608 Uani 1 1 d D . . O1M O 0.44362(5) 0.41000(10) 0.82984(10) 0.026 Uani 1 1 d . . . C1M C 0.45820(9) 0.38140(17) 0.83725(17) 0.034 Uani 1 1 d . . . O2M O 0.41601(6) 0.39592(11) 0.76910(11) 0.037 Uani 1 1 d . . . C2M C 0.41733(10) 0.35793(18) 0.76095(18) 0.042 Uani 1 1 d . . . O3M O 0.12322(6) 0.90563(13) 0.74889(13) 0.047 Uani 1 1 d . . . C3M C 0.13036(11) 0.9420(2) 0.76191(19) 0.051 Uani 1 1 d . . . O4M O 0.41844(8) 0.19053(14) 0.92078(15) 0.060 Uani 1 1 d . . . C4M C 0.4216(2) 0.1722(4) 0.8928(4) 0.134 Uani 1 1 d . . . O5M O 0.02234(9) 0.43234(17) 0.02234(17) 0.077 Uani 1 1 d . . . C5M C 0.03904(14) 0.4060(3) 0.0319(3) 0.073 Uani 1 1 d . . . O6M O 0.22575(10) 0.6262(2) 0.9631(2) 0.107 Uani 1 1 d . . . C6M C 0.21678(15) 0.6573(3) 0.9466(3) 0.090 Uani 1 1 d . . . O7M O 0.20088(11) 0.5654(2) 0.9336(2) 0.110 Uani 1 1 d . . . C7M C 0.21469(14) 0.5441(3) 0.9258(3) 0.080 Uani 1 1 d . . . O8M O 0.04177(14) 0.4466(4) 0.6462(3) 0.185 Uani 1 1 d . . . C8M C 0.06109(16) 0.4386(5) 0.6611(4) 0.164 Uani 1 1 d . . . O9M O 0.04190(16) 0.8952(5) 0.0320(4) 0.275 Uani 1 1 d . . . C9M C 0.02140(18) 0.8807(3) 0.0317(3) 0.109 Uani 1 1 d . . . O10M O 0.43595(11) 0.17897(18) 0.2758(3) 0.117 Uani 1 1 d . . . C10M C 0.42217(17) 0.1469(4) 0.2572(4) 0.131 Uani 1 1 d . . . O11M O 0.0508(2) 0.3656(5) 0.9150(5) 0.265 Uani 1 1 d . . . C11M C 0.0529(4) 0.3683(5) 0.9560(6) 0.263 Uani 1 1 d . . . O12M O 0.1550(2) 0.3964(3) 0.0251(4) 0.225 Uani 1 1 d . . . C12M C 0.1432(3) 0.4272(4) 0.0080(5) 0.177 Uani 1 1 d . . . O13M O 0.2227(2) 0.5939(4) 0.7782(5) 0.273 Uani 1 1 d D . . C13M C 0.2039(3) 0.6144(5) 0.7746(5) 0.192 Uani 1 1 d D . . O14M O 0.1919(2) 0.4210(5) 0.0419(4) 0.265 Uani 1 1 d . . . C14M C 0.2075(2) 0.4117(6) 0.0730(4) 0.177 Uani 1 1 d . . . O15M O 0.3491(3) 0.4401(8) 0.2070(5) 0.388 Uani 1 1 d . . . C15M C 0.3390(4) 0.4687(4) 0.2047(6) 0.235 Uani 1 1 d . . . O16M O 0.1256(3) 0.5874(5) 0.6766(6) 0.416 Uani 1 1 d D . . C16M C 0.1054(2) 0.6010(6) 0.6738(5) 0.217 Uani 1 1 d D . . O17M O 0.07766(14) 0.5913(3) 0.3151(3) 0.167 Uani 1 1 d . . . C17M C 0.0600(3) 0.6166(5) 0.3097(5) 0.174 Uani 1 1 d . . . O18M O 0.20042(16) 0.5944(3) 0.1940(3) 0.167 Uani 1 1 d . . . C18M C 0.2077(3) 0.6293(5) 0.1842(6) 0.221 Uani 1 1 d . . . O19M O 0.22128(16) 0.4552(3) 0.9906(3) 0.180 Uani 1 1 d . . . C19M C 0.20600(18) 0.4362(4) 0.9857(5) 0.154 Uani 1 1 d . . . O20M O 0.4619(2) 0.1712(3) 0.3327(3) 0.218 Uani 1 1 d . . . C20M C 0.4564(4) 0.1533(7) 0.3576(5) 0.287 Uani 1 1 d . . . O21M O 0.14757(14) 0.5922(3) 0.7382(2) 0.134 Uani 1 1 d D . . C21M C 0.1553(3) 0.6332(5) 0.7411(5) 0.314 Uani 1 1 d D . . O22M O 0.21934(14) 0.3641(3) 0.9580(5) 0.332 Uani 1 1 d D . . C22M C 0.2096(6) 0.3552(8) 0.9171(5) 0.383 Uani 1 1 d D . . O23M O -0.00036(19) 0.0578(4) 0.5057(3) 0.204 Uani 1 1 d . . . C23M C 0.0105(3) 0.0299(5) 0.5230(6) 0.223 Uani 1 1 d . . . O24M O 0.1928(2) 0.9049(7) 0.3457(4) 0.380 Uani 1 1 d . . . C24M C 0.2051(3) 0.8818(4) 0.3423(4) 0.189 Uani 1 1 d . . . O1W O 0.2998(3) 0.6369(4) 0.0522(3) 0.254 Uani 1 1 d . . . O2W O 0.4046(3) 0.1368(6) 0.9578(5) 0.329 Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ga1A 0.019 0.026 0.025 -0.007 0.010 -0.009 Ga2A 0.030 0.028 0.037 -0.010 0.021 -0.009 Ga3A 0.047 0.027 0.064 -0.016 0.036 -0.013 Ga4A 0.025 0.028 0.044 -0.013 0.019 -0.002 Ga5A 0.025 0.028 0.040 -0.008 0.019 0.002 Ga6A 0.012 0.022 0.017 -0.002 0.007 0.000 Ga7A 0.016 0.018 0.024 -0.001 0.010 -0.001 Ga8A 0.013 0.021 0.014 0.001 0.005 0.000 O1A 0.020 0.033 0.033 -0.009 0.008 -0.007 O2A 0.027 0.024 0.038 -0.005 0.015 -0.007 O3A 0.049 0.025 0.062 0.002 0.032 -0.002 O4A 0.033 0.038 0.038 -0.011 0.020 -0.001 O5A 0.040 0.041 0.069 -0.028 0.036 -0.020 O6A 0.034 0.036 0.041 -0.014 0.020 -0.006 O7A 0.018 0.025 0.049 -0.004 0.009 0.002 O8A 0.022 0.036 0.052 -0.004 0.015 0.003 O9A 0.043 0.029 0.031 -0.010 0.021 -0.001 O10A 0.024 0.024 0.020 0.001 0.011 0.004 O11A 0.015 0.026 0.028 -0.009 0.009 -0.003 O12A 0.015 0.024 0.023 -0.006 0.008 -0.001 O13A 0.021 0.021 0.026 0.004 0.015 0.003 O14A 0.014 0.025 0.021 0.005 0.007 0.003 O15A 0.026 0.031 0.020 -0.004 0.012 -0.012 O16A 0.026 0.028 0.017 -0.003 0.008 -0.004 O17A 0.024 0.033 0.048 -0.006 0.016 -0.003 O18A 0.036 0.028 0.031 -0.010 0.024 -0.013 O19A 0.080 0.066 0.112 -0.049 0.070 -0.051 O20A 0.082 0.035 0.102 -0.021 0.052 -0.002 O21A 0.043 0.035 0.057 -0.019 0.029 -0.001 O22A 0.032 0.032 0.067 -0.010 0.033 0.002 O23A 0.032 0.021 0.045 0.009 0.022 0.000 O24A 0.029 0.019 0.042 -0.010 0.017 -0.006 N1A 0.040 0.026 0.067 -0.020 0.036 -0.019 N2A 0.025 0.028 0.031 -0.011 0.015 -0.011 N3A 0.021 0.024 0.023 -0.007 0.007 -0.009 N4A 0.051 0.033 0.043 -0.005 0.029 -0.009 N5A 0.032 0.025 0.037 -0.004 0.020 -0.004 N6A 0.031 0.036 0.038 -0.014 0.022 -0.010 N7A 0.028 0.055 0.046 -0.024 0.018 -0.005 N8A 0.030 0.028 0.048 -0.014 0.024 -0.003 N9A 0.032 0.028 0.047 -0.013 0.022 -0.002 N10A 0.035 0.028 0.061 -0.014 0.023 -0.001 N11A 0.023 0.021 0.038 -0.003 0.013 0.002 N12A 0.024 0.026 0.039 -0.005 0.015 0.002 N13A 0.017 0.028 0.019 -0.004 0.009 -0.003 N14A 0.015 0.024 0.024 -0.002 0.009 0.003 N15A 0.019 0.026 0.026 -0.002 0.008 0.001 N16A 0.014 0.031 0.024 -0.006 0.009 0.000 N17A 0.010 0.020 0.018 0.000 0.007 -0.001 N18A 0.012 0.021 0.021 0.002 0.007 0.002 N19A 0.017 0.026 0.015 0.002 0.008 0.002 N20A 0.011 0.022 0.018 0.002 0.005 0.002 N21A 0.015 0.020 0.024 -0.002 0.010 0.000 N22A 0.017 0.020 0.019 -0.001 0.004 -0.004 N23A 0.013 0.026 0.014 -0.002 0.000 -0.005 N24A 0.017 0.028 0.023 -0.007 0.005 -0.008 C1A 0.027 0.043 0.052 -0.016 0.022 -0.008 C2A 0.025 0.040 0.043 -0.021 0.016 -0.009 C3A 0.028 0.060 0.047 -0.023 0.005 -0.011 C4A 0.041 0.074 0.056 -0.026 0.001 -0.014 C5A 0.040 0.078 0.073 -0.041 0.003 -0.019 C6A 0.044 0.048 0.071 -0.032 0.025 -0.022 C7A 0.020 0.036 0.030 -0.010 0.012 -0.009 C8A 0.025 0.027 0.025 -0.002 0.010 -0.005 C9A 0.023 0.035 0.055 -0.018 0.004 -0.004 C10A 0.033 0.049 0.087 0.008 0.013 -0.022 C11A 0.038 0.139 0.125 0.084 0.012 -0.014 C12A 0.025 0.139 0.131 -0.077 -0.019 0.002 C13A 0.034 0.166 0.034 -0.020 -0.004 -0.007 C14A 0.044 0.042 0.041 0.001 0.018 -0.023 C15A 0.032 0.035 0.051 0.005 0.020 -0.007 C16A 0.049 0.050 0.059 0.003 0.018 -0.015 C17A 0.055 0.058 0.077 0.020 0.005 -0.010 C18A 0.068 0.063 0.046 -0.007 0.006 -0.025 C19A 0.056 0.045 0.050 -0.002 0.019 -0.020 C20A 0.037 0.033 0.051 -0.008 0.028 -0.014 C21A 0.029 0.026 0.042 -0.007 0.021 -0.009 C22A 0.045 0.045 0.039 -0.009 0.023 -0.001 C23A 0.055 0.084 0.047 0.005 0.021 0.014 C24A 0.050 0.082 0.039 0.012 0.003 0.006 C25A 0.046 0.056 0.033 0.001 0.017 0.011 C26A 0.066 0.057 0.069 -0.001 0.047 0.001 C423 0.055 0.084 0.047 0.005 0.021 0.014 C424 0.054 0.092 0.059 0.005 0.026 0.029 C425 0.037 0.101 0.093 0.029 0.022 0.015 C426 0.066 0.057 0.069 -0.001 0.047 0.001 C27A 0.033 0.047 0.055 -0.026 0.022 -0.008 C28A 0.032 0.049 0.049 -0.025 0.023 -0.004 C29A 0.034 0.091 0.057 -0.031 0.025 -0.015 C30A 0.032 0.138 0.059 -0.031 0.013 -0.018 C31A 0.050 0.140 0.044 -0.021 0.019 -0.017 C32A 0.039 0.096 0.056 -0.027 0.026 -0.014 C33A 0.031 0.031 0.064 -0.026 0.025 -0.010 C34A 0.033 0.033 0.056 -0.008 0.028 0.003 C35A 0.040 0.051 0.052 -0.015 0.027 -0.015 C36A 0.038 0.060 0.056 -0.027 0.024 -0.009 C37A 0.062 0.073 0.058 -0.025 0.026 -0.015 C38A 0.066 0.105 0.052 -0.014 0.025 0.002 C39A 0.072 0.054 0.049 -0.010 0.031 -0.002 C40A 0.040 0.036 0.051 -0.007 0.020 0.003 C41A 0.034 0.031 0.043 -0.007 0.015 0.008 C42A 0.034 0.034 0.052 -0.009 0.007 0.004 C43A 0.056 0.049 0.059 -0.006 -0.005 0.013 C44A 0.061 0.047 0.068 0.011 -0.004 0.009 C45A 0.060 0.038 0.069 0.009 0.027 0.004 C46A 0.023 0.029 0.040 -0.011 0.013 0.007 C47A 0.028 0.030 0.043 -0.005 0.016 0.005 C48A 0.022 0.048 0.067 0.012 0.017 0.010 C49A 0.084 0.065 0.047 -0.002 0.004 0.039 C50A 0.047 0.054 0.075 0.004 0.004 0.020 C51A 0.046 0.066 0.104 0.009 0.017 0.028 C52A 0.044 0.038 0.061 -0.013 0.005 0.006 C53A 0.018 0.040 0.019 0.001 0.013 -0.005 C54A 0.023 0.039 0.023 -0.006 0.013 -0.006 C55A 0.042 0.042 0.025 -0.008 0.014 -0.009 C56A 0.041 0.057 0.025 -0.009 0.008 -0.011 C57A 0.036 0.060 0.023 0.014 0.008 -0.002 C58A 0.026 0.034 0.026 0.004 0.010 -0.001 C59A 0.022 0.024 0.028 -0.007 0.012 -0.003 C60A 0.019 0.022 0.027 0.000 0.010 0.001 C61A 0.037 0.027 0.032 0.002 0.015 0.005 C62A 0.043 0.058 0.051 0.024 0.014 -0.002 C63A 0.071 0.073 0.042 0.015 0.010 -0.005 C64A 0.051 0.072 0.045 0.016 -0.005 -0.006 C65A 0.037 0.083 0.077 0.044 -0.006 0.000 C66A 0.015 0.031 0.021 -0.004 0.008 -0.005 C67A 0.014 0.030 0.020 -0.004 0.004 -0.004 C68A 0.016 0.045 0.028 -0.013 0.007 -0.002 C69A 0.017 0.079 0.024 -0.013 0.002 -0.005 C70A 0.019 0.063 0.025 0.000 0.000 0.005 C71A 0.016 0.043 0.033 -0.005 0.008 0.005 C72A 0.014 0.026 0.026 -0.002 0.012 -0.002 C73A 0.019 0.018 0.019 0.001 0.009 -0.005 C74A 0.018 0.027 0.021 -0.002 0.007 0.002 C75A 0.027 0.051 0.028 0.008 0.005 0.009 C76A 0.025 0.070 0.034 -0.004 -0.001 0.001 C77A 0.023 0.059 0.042 -0.012 0.000 0.003 C78A 0.022 0.049 0.038 -0.001 0.013 0.000 C79A 0.018 0.018 0.019 0.006 0.006 0.006 C80A 0.017 0.017 0.017 -0.002 0.005 0.004 C81A 0.025 0.027 0.022 0.005 0.011 0.006 C82A 0.024 0.032 0.017 0.006 0.003 0.011 C83A 0.021 0.029 0.022 0.003 0.003 0.006 C84A 0.018 0.029 0.023 0.005 0.008 0.005 C85A 0.021 0.017 0.018 0.000 0.009 0.001 C86A 0.016 0.019 0.018 -0.001 0.004 0.002 C87A 0.014 0.033 0.020 0.005 0.002 0.001 C88A 0.024 0.036 0.045 0.009 0.017 0.010 C89A 0.016 0.043 0.113 0.031 0.010 0.007 C90A 0.025 0.133 0.043 0.041 0.001 0.009 C91A 0.022 0.065 0.020 0.002 -0.003 -0.006 C92A 0.015 0.027 0.014 -0.001 0.006 0.000 C93A 0.017 0.021 0.018 -0.002 0.006 0.000 C94A 0.024 0.024 0.021 0.003 0.011 0.000 C95A 0.028 0.036 0.019 0.007 0.006 0.000 C96A 0.024 0.045 0.019 -0.003 -0.001 -0.006 C97A 0.024 0.026 0.024 -0.003 0.007 -0.009 C98A 0.019 0.018 0.022 -0.002 0.009 0.001 C99A 0.020 0.027 0.016 -0.003 0.005 0.002 C100 0.045 0.034 0.025 -0.008 0.007 -0.015 C101 0.022 0.054 0.028 0.005 -0.012 -0.013 C102 0.058 0.085 0.028 0.001 -0.020 -0.014 C103 0.099 0.093 0.026 -0.005 -0.010 -0.024 C104 0.074 0.061 0.023 -0.017 0.011 -0.040 C400 0.045 0.034 0.025 -0.008 0.007 -0.015 C401 0.055 0.027 0.037 -0.014 0.017 -0.012 C402 0.145 0.054 0.032 -0.011 0.007 0.037 C403 0.099 0.093 0.026 -0.005 -0.010 -0.024 C404 0.051 0.035 0.035 -0.009 -0.005 -0.002 C105 0.040 0.132 0.182 -0.098 0.000 0.011 C106 0.074 0.056 0.058 -0.012 0.051 -0.007 C107 0.073 0.070 0.120 -0.043 0.029 -0.038 C108 0.035 0.039 0.118 -0.007 0.042 0.008 C109 0.052 0.107 0.158 0.103 0.064 0.038 C110 0.073 0.027 0.091 -0.015 0.050 -0.022 Ga1B 0.015 0.026 0.033 -0.008 0.010 -0.002 Ga2B 0.017 0.022 0.018 -0.004 0.010 -0.003 Ga3B 0.023 0.021 0.034 0.000 0.016 -0.001 Ga4B 0.025 0.024 0.026 -0.002 0.017 -0.004 Ga5B 0.018 0.023 0.021 0.001 0.012 -0.001 Ga6B 0.020 0.021 0.018 -0.002 0.011 -0.003 Ga7B 0.032 0.023 0.030 -0.009 0.021 -0.005 Ga8B 0.016 0.025 0.018 -0.005 0.008 -0.001 O1B 0.022 0.025 0.026 -0.007 0.015 -0.003 O2B 0.025 0.025 0.020 0.000 0.009 0.001 O3B 0.026 0.031 0.035 -0.012 0.019 -0.007 O4B 0.020 0.025 0.026 -0.009 0.013 -0.006 O5B 0.023 0.026 0.038 0.007 0.015 0.001 O6B 0.028 0.028 0.032 0.003 0.016 -0.003 O7B 0.030 0.024 0.024 -0.002 0.019 -0.004 O8B 0.033 0.026 0.026 -0.002 0.020 -0.008 O9B 0.020 0.025 0.023 -0.001 0.008 -0.004 O10B 0.017 0.026 0.029 -0.011 0.010 -0.004 O11B 0.034 0.023 0.030 0.001 0.021 0.004 O12B 0.029 0.028 0.023 0.001 0.018 0.000 O13B 0.034 0.035 0.030 -0.014 0.022 -0.012 O14B 0.027 0.027 0.022 -0.007 0.014 -0.005 O15B 0.015 0.025 0.043 -0.004 0.004 0.000 O16B 0.016 0.027 0.026 -0.001 0.006 -0.002 O17B 0.032 0.032 0.056 -0.010 0.034 -0.003 O18B 0.016 0.037 0.059 -0.011 0.014 -0.009 O19B 0.044 0.030 0.058 0.013 0.025 0.000 O20B 0.043 0.031 0.056 -0.009 0.026 0.005 O21B 0.019 0.047 0.048 0.011 0.020 0.009 O22B 0.022 0.027 0.024 0.002 0.013 -0.003 O23B 0.049 0.029 0.049 -0.022 0.033 -0.017 O24B 0.048 0.022 0.049 -0.002 0.031 0.004 N1B 0.020 0.027 0.023 -0.004 0.013 -0.003 N2B 0.018 0.024 0.018 -0.003 0.007 -0.001 N3B 0.017 0.021 0.024 -0.005 0.004 0.001 N4B 0.021 0.036 0.021 -0.009 0.012 -0.010 N5B 0.015 0.023 0.024 -0.001 0.013 -0.002 N6B 0.014 0.029 0.020 -0.003 0.008 -0.003 N7B 0.021 0.037 0.041 -0.007 0.019 -0.004 N8B 0.019 0.027 0.024 -0.001 0.014 -0.003 N9B 0.019 0.027 0.030 -0.004 0.013 -0.004 N10B 0.033 0.027 0.031 -0.006 0.019 -0.006 N11B 0.032 0.024 0.023 -0.003 0.017 -0.005 N12B 0.024 0.027 0.020 -0.004 0.012 -0.007 N13B 0.024 0.023 0.019 -0.005 0.010 -0.006 N14B 0.019 0.024 0.014 -0.001 0.007 -0.004 N15B 0.019 0.022 0.018 -0.003 0.009 -0.004 N16B 0.026 0.031 0.022 0.002 0.015 -0.002 N17B 0.024 0.020 0.021 -0.003 0.017 -0.002 N18B 0.027 0.023 0.019 -0.005 0.016 -0.004 N19B 0.023 0.033 0.019 -0.006 0.011 -0.007 N20B 0.022 0.025 0.017 -0.005 0.010 0.001 N21B 0.027 0.025 0.023 -0.009 0.015 -0.006 N22B 0.020 0.024 0.026 -0.004 0.009 0.001 N23B 0.017 0.024 0.020 -0.006 0.008 -0.001 N24B 0.018 0.021 0.021 -0.006 0.006 -0.003 C1B 0.018 0.039 0.014 -0.001 0.009 -0.009 C2B 0.022 0.039 0.027 0.007 0.015 0.004 C3B 0.019 0.052 0.022 0.008 0.007 -0.007 C4B 0.029 0.044 0.018 -0.006 0.011 -0.015 C5B 0.028 0.029 0.018 -0.005 0.013 -0.012 C6B 0.018 0.028 0.024 -0.002 0.015 -0.008 C7B 0.016 0.024 0.022 -0.005 0.011 -0.006 C8B 0.023 0.024 0.018 -0.005 0.004 -0.005 C9B 0.034 0.044 0.019 -0.002 -0.003 0.017 C10B 0.066 0.034 0.025 0.002 0.008 0.003 C11B 0.110 0.050 0.030 0.006 0.006 0.018 C12B 0.073 0.077 0.024 -0.004 -0.009 0.020 C13B 0.052 0.053 0.033 -0.011 -0.008 0.004 C14B 0.025 0.024 0.020 -0.003 0.011 -0.011 C15B 0.025 0.020 0.024 -0.004 0.011 -0.011 C16B 0.036 0.032 0.028 -0.011 0.019 -0.008 C17B 0.040 0.043 0.022 -0.011 0.013 -0.012 C18B 0.030 0.054 0.021 -0.002 0.005 -0.013 C19B 0.028 0.041 0.027 -0.009 0.014 -0.007 C20B 0.028 0.016 0.028 -0.002 0.015 -0.007 C21B 0.019 0.030 0.017 -0.002 0.009 -0.005 C22B 0.020 0.039 0.035 -0.012 0.016 -0.010 C23B 0.033 0.051 0.036 -0.004 0.016 -0.025 C24B 0.066 0.092 0.031 -0.015 0.017 -0.059 C25B 0.039 0.057 0.044 -0.016 0.006 -0.017 C26B 0.029 0.052 0.039 0.006 0.000 -0.014 C27B 0.021 0.037 0.042 -0.008 0.015 -0.002 C28B 0.020 0.028 0.033 -0.002 0.012 0.002 C29B 0.026 0.038 0.040 0.000 0.013 0.002 C30B 0.036 0.065 0.039 0.002 0.004 0.007 C31B 0.022 0.063 0.062 -0.011 -0.001 0.003 C32B 0.024 0.055 0.052 -0.010 0.014 -0.003 C33B 0.023 0.021 0.033 -0.004 0.015 0.002 C34B 0.029 0.023 0.031 0.001 0.015 0.001 C35B 0.026 0.048 0.061 0.019 0.020 0.003 C36B 0.040 0.084 0.064 -0.010 -0.012 0.016 C37B 0.051 0.080 0.080 0.009 -0.009 0.010 C38B 0.052 0.111 0.070 0.042 0.021 0.037 C39B 0.047 0.058 0.072 0.021 0.039 0.021 C40B 0.037 0.031 0.026 -0.007 0.021 0.000 C41B 0.030 0.029 0.026 -0.008 0.022 -0.003 C42B 0.040 0.037 0.024 -0.005 0.020 -0.008 C43B 0.046 0.057 0.021 -0.004 0.016 -0.001 C44B 0.049 0.050 0.028 -0.015 0.020 -0.014 C45B 0.040 0.039 0.036 -0.015 0.023 -0.011 C46B 0.027 0.029 0.028 0.001 0.018 0.007 C47B 0.019 0.029 0.024 -0.001 0.015 0.000 C48B 0.027 0.028 0.023 -0.001 0.012 -0.009 C49B 0.029 0.042 0.033 0.001 0.013 0.001 C50B 0.040 0.047 0.026 -0.001 0.002 -0.005 C51B 0.042 0.040 0.019 -0.005 0.014 -0.013 C52B 0.032 0.032 0.021 -0.001 0.011 -0.001 C53B 0.019 0.033 0.019 0.000 0.004 -0.013 C54B 0.022 0.030 0.019 -0.002 0.007 -0.014 C55B 0.028 0.037 0.025 0.003 0.002 -0.009 C56B 0.034 0.058 0.021 0.007 -0.004 -0.015 C57B 0.046 0.040 0.019 -0.007 0.005 -0.022 C58B 0.041 0.029 0.021 -0.002 0.012 -0.016 C59B 0.018 0.024 0.019 0.002 0.008 -0.006 C60B 0.015 0.028 0.021 0.002 0.007 0.000 C61B 0.019 0.032 0.027 -0.012 0.005 -0.002 C62B 0.025 0.029 0.041 -0.005 -0.001 -0.009 C63B 0.026 0.043 0.050 -0.012 0.002 -0.010 C64B 0.031 0.048 0.046 -0.016 -0.001 -0.003 C65B 0.037 0.052 0.024 -0.003 0.008 -0.009 C66B 0.025 0.017 0.025 0.001 0.010 0.000 C67B 0.030 0.033 0.024 0.000 0.016 0.006 C68B 0.035 0.038 0.022 0.002 0.011 0.003 C69B 0.027 0.037 0.030 0.003 0.008 0.005 C70B 0.030 0.029 0.032 0.000 0.018 0.007 C71B 0.028 0.017 0.024 -0.001 0.014 -0.004 C72B 0.026 0.019 0.026 -0.007 0.014 -0.004 C73B 0.028 0.024 0.022 -0.004 0.016 -0.007 C74B 0.030 0.040 0.022 -0.002 0.017 -0.002 C75B 0.033 0.055 0.027 -0.004 0.015 -0.008 C76B 0.053 0.101 0.023 0.002 0.017 -0.016 C77B 0.049 0.111 0.038 0.029 0.006 -0.028 C78B 0.032 0.051 0.033 0.010 0.013 -0.011 C79B 0.021 0.030 0.020 -0.006 0.008 0.002 C80B 0.026 0.026 0.024 -0.011 0.012 -0.001 C81B 0.024 0.055 0.031 -0.015 0.011 -0.007 C82B 0.024 0.061 0.026 -0.018 0.000 0.002 C83B 0.038 0.053 0.019 -0.010 0.003 0.005 C84B 0.034 0.041 0.024 -0.002 0.013 0.001 C85B 0.021 0.024 0.029 -0.006 0.013 -0.002 C86B 0.023 0.023 0.028 -0.008 0.016 0.001 C87B 0.032 0.034 0.022 -0.008 0.013 -0.003 C88B 0.048 0.068 0.038 -0.021 0.022 -0.001 C89B 0.074 0.062 0.040 -0.024 0.024 -0.004 C90B 0.049 0.119 0.030 -0.015 0.011 -0.010 C91B 0.056 0.086 0.032 0.016 0.023 0.028 C92B 0.017 0.038 0.023 -0.005 0.004 0.006 C93B 0.019 0.037 0.025 -0.009 0.000 0.005 C94B 0.034 0.040 0.050 -0.020 -0.011 0.006 C95B 0.043 0.055 0.044 -0.017 -0.021 0.023 C96B 0.042 0.064 0.034 -0.013 -0.007 0.024 C97B 0.033 0.048 0.026 -0.006 0.002 0.014 C98B 0.015 0.030 0.030 -0.011 0.009 0.001 C99B 0.016 0.026 0.029 -0.004 0.013 -0.003 C200 0.017 0.028 0.030 0.003 0.005 -0.006 C201 0.034 0.033 0.034 0.003 0.004 -0.007 C202 0.033 0.039 0.048 0.011 -0.012 -0.016 C203 0.021 0.042 0.065 0.012 0.005 -0.003 C204 0.021 0.035 0.054 -0.010 0.009 0.002 C205 0.078 0.043 0.089 0.005 0.061 0.003 C206 0.050 0.101 0.130 -0.017 0.034 0.012 C207 0.064 0.041 0.087 -0.046 0.042 -0.013 C208 0.094 0.058 0.076 0.026 0.058 0.028 Ga1C 0.018 0.023 0.024 0.006 0.010 -0.001 Ga2C 0.022 0.023 0.029 0.003 0.009 -0.004 Ga3C 0.042 0.023 0.065 -0.002 0.026 0.001 Ga4C 0.023 0.034 0.037 -0.014 0.014 0.003 Ga5C 0.018 0.043 0.046 -0.020 0.015 0.001 Ga6C 0.014 0.029 0.022 -0.001 0.010 0.002 Ga7C 0.013 0.018 0.026 -0.001 0.009 -0.001 Ga8C 0.012 0.018 0.015 0.003 0.007 0.003 O1C 0.014 0.031 0.031 0.006 0.006 -0.002 O2C 0.016 0.029 0.042 -0.004 0.003 -0.002 O3C 0.049 0.028 0.069 0.016 0.028 0.010 O4C 0.032 0.025 0.038 0.004 0.020 0.001 O5C 0.036 0.034 0.054 -0.012 0.015 -0.003 O6C 0.031 0.034 0.037 -0.011 0.017 0.000 O7C 0.018 0.037 0.073 -0.023 0.008 0.001 O8C 0.022 0.036 0.040 -0.011 0.015 0.001 O9C 0.030 0.049 0.037 -0.019 0.021 -0.006 O10C 0.024 0.029 0.025 0.002 0.013 0.011 O11C 0.016 0.026 0.026 -0.007 0.007 -0.005 O12C 0.013 0.028 0.028 -0.006 0.008 -0.004 O13C 0.017 0.019 0.027 0.010 0.009 0.003 O14C 0.014 0.021 0.021 0.005 0.010 0.005 O15C 0.028 0.027 0.021 0.005 0.012 -0.004 O16C 0.018 0.018 0.015 0.001 0.007 -0.001 O17C 0.019 0.034 0.043 0.007 0.019 0.003 O18C 0.039 0.033 0.038 0.006 0.029 -0.002 O19C 0.060 0.031 0.096 -0.010 0.041 -0.015 O20C 0.068 0.023 0.087 0.005 0.035 0.008 O21C 0.032 0.069 0.085 -0.052 0.030 -0.006 O22C 0.018 0.050 0.071 -0.023 0.019 0.000 O23C 0.024 0.020 0.047 0.006 0.017 -0.001 O24C 0.032 0.025 0.051 -0.015 0.020 -0.005 N1C 0.029 0.031 0.023 0.004 0.002 -0.009 N2C 0.020 0.029 0.020 0.003 0.006 -0.006 N3C 0.018 0.020 0.022 0.003 0.005 -0.003 N4C 0.028 0.032 0.028 0.004 0.006 -0.002 N5C 0.025 0.023 0.040 0.003 0.011 -0.004 N6C 0.031 0.027 0.043 0.003 0.020 0.000 N7C 0.027 0.043 0.046 -0.019 0.013 0.007 N8C 0.030 0.031 0.038 -0.010 0.017 0.005 N9C 0.029 0.033 0.052 -0.009 0.020 0.003 N10C 0.033 0.033 0.044 -0.013 0.021 0.004 N11C 0.022 0.037 0.041 -0.015 0.012 0.004 N12C 0.021 0.032 0.040 -0.011 0.014 0.004 N13C 0.015 0.044 0.026 0.000 0.011 -0.002 N14C 0.017 0.036 0.023 -0.006 0.010 0.002 N15C 0.019 0.032 0.028 -0.007 0.009 0.004 N16C 0.015 0.038 0.025 0.000 0.009 0.003 N17C 0.009 0.024 0.017 0.000 0.005 -0.001 N18C 0.009 0.024 0.021 0.000 0.007 -0.001 N19C 0.018 0.021 0.019 0.005 0.011 0.004 N20C 0.010 0.019 0.016 0.002 0.006 0.001 N21C 0.008 0.022 0.019 0.004 0.005 0.005 N22C 0.020 0.020 0.017 -0.001 0.010 0.001 N23C 0.010 0.020 0.018 0.004 0.005 0.001 N24C 0.014 0.018 0.019 0.002 0.004 0.000 C1C 0.023 0.040 0.033 0.010 0.003 -0.009 C2C 0.020 0.036 0.029 0.006 0.005 -0.008 C3C 0.020 0.045 0.040 0.016 -0.001 -0.007 C4C 0.030 0.055 0.040 0.009 -0.009 -0.010 C5C 0.038 0.063 0.035 0.005 -0.012 -0.014 C6C 0.042 0.045 0.033 0.004 0.000 -0.015 C7C 0.015 0.026 0.028 0.009 0.007 -0.006 C8C 0.017 0.021 0.031 0.007 0.007 -0.001 C9C 0.024 0.027 0.038 0.004 -0.002 0.003 C10C 0.025 0.039 0.051 0.001 0.000 -0.010 C11C 0.026 0.046 0.075 0.012 -0.010 -0.007 C12C 0.047 0.047 0.070 0.028 -0.025 -0.010 C13C 0.045 0.046 0.046 0.021 -0.014 -0.005 C610 0.025 0.039 0.051 0.001 0.000 -0.010 C611 0.042 0.040 0.045 0.015 0.016 -0.005 C612 0.031 0.041 0.061 0.019 -0.001 0.001 C613 0.045 0.046 0.046 0.021 -0.014 -0.005 C14C 0.029 0.026 0.038 0.007 -0.003 -0.008 C15C 0.023 0.024 0.056 0.012 0.007 -0.005 C16C 0.032 0.040 0.062 0.017 0.004 -0.004 C17C 0.038 0.033 0.062 0.011 -0.001 -0.006 C18C 0.061 0.042 0.035 0.012 -0.012 -0.027 C19C 0.048 0.029 0.035 0.003 0.003 -0.011 C20C 0.026 0.029 0.048 0.011 0.009 -0.005 C21C 0.026 0.018 0.037 -0.001 0.012 -0.002 C22C 0.048 0.032 0.044 0.002 0.033 0.004 C23C 0.043 0.049 0.042 0.001 0.023 -0.010 C24C 0.050 0.042 0.043 0.008 0.024 0.006 C25C 0.042 0.057 0.042 0.010 0.026 -0.001 C26C 0.032 0.040 0.050 0.010 0.022 0.000 C27C 0.023 0.044 0.042 -0.020 0.010 0.002 C28C 0.034 0.032 0.043 -0.018 0.014 0.003 C29C 0.027 0.040 0.064 -0.018 0.014 -0.005 C30C 0.032 0.061 0.046 -0.020 0.007 -0.001 C31C 0.038 0.057 0.043 -0.019 0.010 0.001 C32C 0.037 0.052 0.044 -0.023 0.015 -0.001 C33C 0.026 0.024 0.058 -0.016 0.015 0.000 C34C 0.032 0.025 0.048 -0.002 0.022 0.014 C35C 0.035 0.043 0.052 0.001 0.014 0.007 C36C 0.043 0.051 0.026 0.015 0.005 0.027 C37C 0.033 0.079 0.032 0.024 -0.006 -0.007 C38C 0.076 0.173 0.055 0.013 0.017 0.032 C39C 0.065 0.061 0.031 -0.013 0.014 -0.028 C635 0.035 0.043 0.052 0.001 0.014 0.007 C636 0.048 0.077 0.047 -0.026 0.023 0.005 C637 0.075 0.223 0.055 -0.056 0.027 -0.048 C638 0.076 0.173 0.055 0.013 0.017 0.032 C639 0.068 0.123 0.111 0.020 0.047 0.039 C40C 0.035 0.042 0.046 -0.010 0.015 0.020 C41C 0.029 0.031 0.061 -0.021 0.008 0.010 C42C 0.039 0.046 0.088 -0.024 -0.010 0.020 C43C 0.052 0.038 0.089 -0.019 -0.022 0.026 C44C 0.065 0.045 0.064 -0.004 0.001 0.035 C45C 0.044 0.041 0.058 -0.014 0.015 0.019 C46C 0.028 0.041 0.048 -0.022 0.013 0.010 C47C 0.023 0.041 0.035 -0.013 0.012 0.004 C48C 0.022 0.041 0.049 -0.003 0.013 0.003 C49C 0.065 0.059 0.044 -0.010 0.009 0.023 C50C 0.046 0.071 0.056 -0.012 -0.005 0.007 C51C 0.043 0.046 0.087 0.017 0.030 0.015 C52C 0.047 0.035 0.057 -0.015 0.025 0.006 C53C 0.017 0.046 0.021 0.003 0.010 -0.003 C54C 0.013 0.059 0.021 -0.001 0.010 -0.004 C55C 0.029 0.058 0.032 -0.010 0.020 -0.008 C56C 0.020 0.087 0.027 -0.003 0.007 -0.007 C57C 0.023 0.073 0.027 0.009 0.008 0.001 C58C 0.027 0.062 0.027 0.009 0.011 -0.003 C59C 0.016 0.048 0.034 -0.012 0.016 -0.004 C60C 0.014 0.035 0.033 -0.006 0.008 0.004 C61C 0.040 0.028 0.033 -0.005 0.008 0.018 C62C 0.039 0.029 0.028 0.001 0.002 0.004 C63C 0.079 0.036 0.040 0.011 0.016 0.016 C64C 0.052 0.065 0.043 0.013 -0.004 0.029 C65C 0.028 0.053 0.039 -0.005 -0.005 0.019 C66C 0.018 0.061 0.020 0.005 0.009 0.004 C67C 0.014 0.040 0.020 0.004 0.005 -0.003 C68C 0.018 0.082 0.021 -0.002 0.005 0.008 C69C 0.036 0.164 0.018 -0.011 -0.006 0.022 C70C 0.028 0.205 0.032 -0.012 -0.001 0.042 C71C 0.027 0.145 0.033 0.009 0.010 0.034 C72C 0.015 0.026 0.023 0.005 0.010 -0.003 C73C 0.013 0.026 0.022 0.000 0.011 -0.002 C74C 0.012 0.037 0.023 -0.011 0.004 -0.005 C75C 0.025 0.046 0.030 0.004 0.007 -0.004 C76C 0.023 0.062 0.026 -0.005 -0.003 -0.005 C77C 0.022 0.075 0.029 -0.012 0.006 -0.022 C78C 0.018 0.039 0.028 -0.006 0.011 -0.008 C79C 0.019 0.015 0.016 0.001 0.008 0.003 C80C 0.015 0.015 0.019 0.001 0.005 0.003 C81C 0.021 0.028 0.023 0.009 0.010 0.005 C82C 0.025 0.037 0.017 0.012 0.000 0.005 C83C 0.021 0.031 0.022 0.009 -0.001 0.000 C84C 0.015 0.020 0.033 0.005 0.011 -0.001 C85C 0.015 0.018 0.018 -0.002 0.007 0.002 C86C 0.015 0.023 0.018 0.002 0.006 0.005 C87C 0.013 0.034 0.027 0.010 0.008 0.005 C88C 0.029 0.052 0.027 -0.004 0.000 0.017 C89C 0.031 0.050 0.026 0.009 0.001 0.021 C90C 0.027 0.044 0.034 0.005 0.010 0.019 C91C 0.029 0.045 0.027 0.004 0.011 0.020 C92C 0.015 0.031 0.017 0.001 0.011 0.007 C93C 0.016 0.030 0.015 0.003 0.007 0.007 C94C 0.031 0.031 0.020 0.005 0.012 0.007 C95C 0.030 0.040 0.012 0.002 0.008 0.006 C96C 0.019 0.049 0.018 -0.003 0.009 0.007 C97C 0.020 0.031 0.021 0.000 0.013 0.002 C98C 0.017 0.023 0.018 0.004 0.011 0.004 C99C 0.018 0.019 0.020 0.004 0.008 0.004 C300 0.024 0.023 0.021 -0.001 0.008 -0.005 C301 0.026 0.031 0.034 -0.003 0.001 0.006 C302 0.051 0.061 0.022 0.005 0.013 0.021 C303 0.032 0.042 0.025 -0.010 0.010 -0.006 C304 0.037 0.026 0.024 -0.001 0.008 0.005 C305 0.152 0.058 0.105 -0.001 0.092 -0.008 C306 0.252 0.151 0.140 -0.043 0.077 -0.118 C307 0.145 0.063 0.141 0.032 0.076 0.019 C308 0.024 0.061 0.129 -0.033 0.025 0.008 C309 0.043 0.028 0.092 0.023 0.028 0.009 C310 0.066 0.095 0.102 -0.054 0.029 -0.025 Ga1D 0.018 0.023 0.030 0.000 0.015 0.000 Ga2D 0.013 0.021 0.021 -0.005 0.009 -0.003 Ga3D 0.015 0.022 0.018 -0.002 0.008 -0.002 Ga4D 0.016 0.026 0.020 0.002 0.010 0.002 Ga5D 0.015 0.020 0.028 0.000 0.008 0.000 O1D 0.021 0.025 0.033 -0.006 0.017 -0.009 O2D 0.020 0.034 0.029 -0.013 0.016 -0.011 O3D 0.014 0.022 0.022 -0.004 0.004 -0.004 O4D 0.015 0.024 0.040 0.001 0.006 -0.001 O5D 0.026 0.026 0.015 0.000 0.011 0.001 O6D 0.019 0.027 0.018 0.001 0.009 0.004 O7D 0.018 0.025 0.028 -0.005 0.010 -0.001 O8D 0.016 0.033 0.023 -0.006 0.007 0.002 O9D 0.024 0.033 0.053 0.003 0.024 0.008 O10D 0.068 0.042 0.118 0.012 0.068 -0.006 O11D 0.080 0.065 0.114 0.033 0.065 0.037 O12D 0.027 0.037 0.032 -0.009 0.019 -0.002 O13D 0.015 0.026 0.028 -0.001 0.007 -0.002 O14D 0.028 0.026 0.051 0.011 0.011 -0.008 N1D 0.013 0.024 0.020 0.000 0.005 -0.001 N2D 0.015 0.020 0.023 -0.003 0.011 -0.004 N3D 0.018 0.025 0.025 -0.001 0.015 -0.001 N4D 0.020 0.022 0.020 -0.003 0.011 -0.003 N5D 0.016 0.019 0.018 -0.004 0.008 -0.001 N6D 0.014 0.020 0.018 0.003 0.001 0.001 N7D 0.029 0.027 0.025 0.005 0.012 0.008 N8D 0.016 0.025 0.017 0.003 0.007 0.001 N9D 0.011 0.023 0.017 0.001 0.004 0.001 N10D 0.018 0.037 0.028 0.002 0.012 -0.003 N11D 0.016 0.023 0.023 0.004 0.011 0.002 N12D 0.011 0.028 0.021 0.001 0.006 0.002 N13D 0.033 0.049 0.046 0.020 0.021 0.009 C1D 0.015 0.024 0.022 -0.004 0.006 -0.002 C2D 0.019 0.021 0.022 -0.007 0.007 -0.001 C3D 0.018 0.028 0.034 -0.009 0.012 -0.002 C4D 0.021 0.038 0.026 -0.005 0.000 -0.001 C5D 0.027 0.042 0.019 -0.003 0.002 -0.002 C6D 0.022 0.032 0.023 0.001 0.006 -0.004 C7D 0.016 0.021 0.030 -0.002 0.012 0.001 C8D 0.014 0.037 0.027 -0.004 0.011 -0.004 C9D 0.033 0.083 0.029 -0.021 0.019 -0.022 C10D 0.032 0.078 0.056 -0.047 0.029 -0.017 C11D 0.046 0.144 0.062 -0.059 0.041 -0.036 C12D 0.071 0.175 0.026 -0.029 0.023 -0.041 C13D 0.036 0.104 0.028 -0.015 0.017 -0.023 C710 0.065 0.039 0.027 -0.001 0.027 -0.005 C711 0.050 0.083 0.029 0.000 -0.001 0.009 C712 0.071 0.175 0.026 -0.029 0.023 -0.041 C713 0.080 0.051 0.019 -0.002 0.023 -0.022 C14D 0.018 0.027 0.018 -0.003 0.009 0.001 C15D 0.015 0.024 0.021 -0.003 0.008 -0.002 C16D 0.027 0.028 0.024 -0.006 0.005 0.000 C17D 0.034 0.039 0.025 -0.004 0.001 0.001 C18D 0.032 0.054 0.016 0.006 0.003 0.007 C19D 0.029 0.032 0.028 0.007 0.011 0.000 C20D 0.016 0.022 0.019 -0.006 0.009 -0.001 C21D 0.015 0.023 0.026 -0.006 0.006 -0.001 C22D 0.020 0.029 0.044 0.003 0.001 -0.003 C23D 0.037 0.048 0.043 0.001 -0.006 0.009 C24D 0.026 0.031 0.094 -0.006 0.001 0.012 C25D 0.054 0.098 0.097 -0.041 -0.025 0.033 C26D 0.053 0.084 0.079 -0.019 -0.019 0.018 C27D 0.022 0.036 0.026 0.011 0.014 0.001 C28D 0.016 0.040 0.019 0.007 0.007 -0.001 C29D 0.029 0.038 0.022 0.004 0.010 -0.006 C30D 0.032 0.060 0.019 0.009 0.005 -0.009 C31D 0.029 0.060 0.034 0.024 0.009 0.005 C32D 0.024 0.057 0.030 0.016 0.015 0.008 C33D 0.014 0.029 0.023 0.000 0.011 -0.004 C34D 0.016 0.022 0.016 0.000 0.008 -0.004 C35D 0.021 0.031 0.018 0.000 0.008 0.004 C36D 0.021 0.042 0.022 -0.002 0.005 -0.003 C37D 0.035 0.055 0.019 0.005 0.003 0.000 C38D 0.040 0.038 0.022 0.008 0.012 0.005 C39D 0.033 0.025 0.021 -0.001 0.006 -0.006 C40D 0.018 0.025 0.025 0.000 0.008 -0.002 C41D 0.021 0.021 0.026 0.001 0.008 -0.001 C42D 0.024 0.041 0.030 -0.006 0.010 -0.003 C43D 0.029 0.057 0.029 -0.014 0.004 -0.004 C44D 0.021 0.064 0.029 -0.005 -0.003 0.005 C45D 0.018 0.041 0.037 -0.005 0.012 0.003 C46D 0.020 0.018 0.025 0.003 0.012 -0.003 C47D 0.017 0.031 0.023 0.001 0.010 0.003 C48D 0.017 0.035 0.029 -0.007 0.009 0.004 C49D 0.028 0.030 0.023 0.003 0.005 -0.004 C50D 0.031 0.053 0.028 -0.008 0.004 -0.004 C51D 0.034 0.082 0.029 -0.006 0.010 -0.023 C52D 0.021 0.058 0.029 -0.001 0.011 -0.013 C53D 0.062 0.039 0.066 -0.004 0.047 -0.015 C54D 0.037 0.047 0.063 -0.008 0.015 -0.002 C55D 0.060 0.086 0.102 0.036 0.006 -0.024 N1N 0.072 0.047 0.094 0.004 0.044 -0.003 N2N 0.025 0.021 0.027 -0.003 0.008 0.001 N3N 0.031 0.045 0.027 0.003 0.011 -0.006 N4N 0.018 0.036 0.042 0.005 0.015 0.002 N5N 0.036 0.068 0.084 0.029 0.024 0.028 N6N 0.028 0.048 0.037 -0.016 0.009 0.001 N7N 0.029 0.039 0.034 0.011 0.013 -0.004 N8N 0.019 0.026 0.029 0.001 0.014 0.000 N9N 0.046 0.050 0.064 -0.004 0.033 0.008 N10N 0.069 0.062 0.090 -0.020 0.026 -0.001 N11N 0.021 0.042 0.019 -0.001 0.009 -0.013 N12N 0.178 0.149 0.958 0.100 0.340 -0.008 N13N 0.099 0.035 0.075 0.013 0.069 0.003 N14N 0.043 0.024 0.049 -0.002 0.032 0.002 N15N 0.032 0.032 0.040 -0.009 0.016 0.000 N16N 0.053 0.067 0.058 0.017 0.037 -0.001 N17N 0.040 0.023 0.025 -0.003 0.007 -0.007 N18N 0.017 0.028 0.021 -0.004 0.009 0.003 N19N 0.046 0.045 0.056 0.009 0.011 -0.007 N20N 0.181 0.057 0.052 -0.003 0.051 0.041 N21N 0.018 0.028 0.019 0.006 0.006 -0.001 N22N 0.028 0.026 0.020 0.002 0.011 0.010 N23N 0.265 0.050 0.078 -0.014 0.082 -0.066 N24N 0.023 0.048 0.029 0.005 0.013 -0.004 N25N 0.019 0.033 0.038 0.004 0.014 0.001 N26N 0.012 0.384 0.283 0.201 -0.002 0.015 N27N 0.377 0.086 1.228 0.188 0.356 0.096 O1N 0.058 0.051 0.132 0.014 0.040 0.007 O2N 0.063 0.041 0.105 0.003 0.048 -0.006 O3N 0.082 0.046 0.086 -0.016 0.058 -0.021 O4N 0.023 0.029 0.033 0.003 0.004 0.008 O5N 0.047 0.041 0.033 0.015 0.022 0.010 O6N 0.022 0.030 0.043 0.007 0.015 0.006 O7N 0.044 0.076 0.029 0.002 0.022 0.003 O8N 0.071 0.035 0.049 -0.002 0.027 -0.020 O9N 0.044 0.030 0.045 0.002 0.029 -0.004 O10N 0.018 0.042 0.059 0.008 0.020 -0.001 O11N 0.030 0.034 0.057 -0.002 0.025 -0.002 O12N 0.025 0.036 0.044 -0.005 0.018 -0.003 O13N 0.051 0.049 0.088 0.008 0.022 0.007 O14N 0.106 0.061 0.122 -0.010 0.048 0.008 O15N 0.057 0.110 0.117 0.000 0.015 0.029 O16N 0.055 0.062 0.067 -0.036 0.032 -0.026 O17N 0.035 0.036 0.041 -0.001 0.019 0.007 O18N 0.033 0.057 0.051 -0.026 0.020 0.002 O19N 0.074 0.056 0.088 0.032 0.063 0.023 O20N 0.030 0.030 0.042 0.006 0.009 0.001 O21N 0.040 0.023 0.045 -0.004 0.022 -0.013 O22N 0.043 0.040 0.034 0.010 0.021 0.013 O23N 0.032 0.041 0.022 0.005 0.018 0.006 O24N 0.032 0.036 0.027 0.000 0.019 0.010 O25N 0.065 0.086 0.082 0.020 0.056 0.002 O26N 0.050 0.053 0.075 -0.005 0.040 -0.003 O27N 0.045 0.045 0.080 -0.009 0.037 -0.009 O28N 0.080 0.041 0.134 -0.009 0.053 0.015 O29N 0.149 0.030 0.184 -0.017 0.069 -0.011 O30N 0.078 0.094 0.094 -0.009 0.032 0.027 O31N 0.030 0.042 0.026 -0.012 0.010 -0.018 O32N 0.017 0.046 0.031 -0.009 0.009 -0.013 O33N 0.020 0.048 0.035 -0.007 0.015 -0.009 O34N 0.178 0.155 0.203 0.019 0.066 -0.045 O35N 0.434 0.201 0.349 0.087 0.210 0.202 O36N 0.132 0.036 0.436 -0.009 0.152 -0.006 O37N 0.089 0.032 0.065 0.000 0.048 -0.017 O38N 0.110 0.030 0.087 0.009 0.074 -0.007 O39N 0.182 0.032 0.171 0.015 0.151 0.006 O40N 0.054 0.032 0.052 -0.011 0.044 0.001 O41N 0.045 0.026 0.053 -0.011 0.031 -0.003 O42N 0.051 0.032 0.072 -0.010 0.046 -0.007 O43N 0.032 0.035 0.049 -0.016 0.021 -0.005 O44N 0.043 0.038 0.048 -0.012 0.025 -0.005 O45N 0.035 0.042 0.053 -0.024 0.021 0.006 O46N 0.082 0.086 0.099 0.028 0.068 0.009 O47N 0.095 0.033 0.095 -0.001 0.047 -0.019 O48N 0.072 0.033 0.065 0.000 0.044 -0.012 O49N 0.076 0.026 0.110 -0.007 0.071 -0.002 O50N 0.043 0.022 0.051 0.003 0.004 -0.006 O51N 0.030 0.041 0.093 0.007 0.009 -0.007 O52N 0.031 0.024 0.026 0.005 0.007 0.003 O53N 0.021 0.029 0.037 0.006 0.012 0.002 O54N 0.014 0.035 0.034 0.003 0.011 0.004 O55N 0.064 0.059 0.051 0.016 0.017 0.005 O56N 0.077 0.051 0.032 -0.002 0.012 0.002 O57N 0.097 0.040 0.102 -0.007 -0.010 -0.007 O58N 0.088 0.092 0.047 -0.005 0.025 0.005 O59N 0.326 0.237 0.035 0.012 0.014 0.183 O60N 0.242 0.087 0.139 -0.023 0.154 -0.021 O61N 0.033 0.034 0.043 0.007 0.021 0.017 O62N 0.022 0.044 0.026 -0.005 0.006 -0.008 O63N 0.017 0.041 0.028 -0.004 0.008 -0.004 O64N 0.035 0.033 0.022 -0.005 0.018 -0.002 O65N 0.057 0.050 0.036 -0.022 0.028 -0.025 O66N 0.029 0.038 0.033 0.003 0.020 -0.003 O67N 0.101 0.043 0.058 -0.019 0.043 -0.017 O68N 0.388 0.073 0.078 -0.011 0.116 -0.017 O69N 1.037 0.224 0.150 -0.082 0.249 -0.401 O70N 0.037 0.076 0.040 -0.026 0.026 -0.019 O71N 0.028 0.044 0.049 -0.012 0.023 -0.008 O72N 0.075 0.208 0.033 -0.008 0.023 -0.092 O73N 0.032 0.034 0.053 -0.006 0.028 0.000 O74N 0.024 0.037 0.038 -0.006 0.014 -0.006 O75N 0.020 0.034 0.052 -0.004 0.023 -0.004 O76N 0.035 0.066 0.098 -0.028 0.012 -0.007 O77N 0.141 0.091 0.183 0.012 -0.034 -0.031 O79N 0.175 0.080 0.094 0.027 0.007 -0.033 O80N 0.322 0.192 0.234 -0.123 -0.043 0.126 O81N 1.324 0.085 0.539 0.046 0.483 0.132 O1M 0.028 0.024 0.031 -0.001 0.017 -0.001 C1M 0.029 0.029 0.046 0.006 0.017 0.012 O2M 0.038 0.031 0.036 -0.002 0.007 -0.002 C2M 0.043 0.036 0.047 -0.020 0.018 -0.008 O3M 0.038 0.049 0.052 0.007 0.014 -0.003 C3M 0.051 0.058 0.046 -0.002 0.018 -0.018 O4M 0.062 0.048 0.077 -0.016 0.033 0.001 C4M 0.152 0.116 0.159 -0.019 0.087 0.007 O5M 0.080 0.073 0.103 -0.010 0.065 -0.017 C5M 0.073 0.066 0.093 -0.012 0.046 -0.015 O6M 0.080 0.131 0.124 -0.002 0.055 0.010 C6M 0.090 0.087 0.111 0.041 0.060 0.043 O7M 0.089 0.113 0.142 -0.011 0.059 -0.001 C7M 0.075 0.093 0.089 0.001 0.052 0.012 O8M 0.102 0.305 0.130 -0.082 0.017 0.055 C8M 0.060 0.240 0.140 -0.120 -0.031 0.072 O9M 0.102 0.372 0.354 -0.213 0.083 -0.083 C9M 0.100 0.098 0.126 -0.032 0.036 -0.008 O10M 0.101 0.048 0.195 0.015 0.044 -0.004 C10M 0.074 0.118 0.210 0.011 0.060 -0.018 O11M 0.258 0.300 0.280 0.066 0.147 0.095 C11M 0.518 0.141 0.244 0.005 0.273 -0.026 O12M 0.194 0.101 0.311 0.003 0.002 0.004 C12M 0.214 0.094 0.209 0.057 0.056 0.066 O13M 0.241 0.267 0.322 -0.075 0.111 -0.167 C13M 0.268 0.153 0.222 0.035 0.170 0.043 O14M 0.200 0.344 0.261 -0.004 0.094 -0.051 C14M 0.101 0.273 0.099 0.017 -0.036 0.034 O15M 0.269 0.703 0.295 0.125 0.227 0.111 C15M 0.434 0.077 0.231 0.010 0.164 -0.063 O16M 0.725 0.250 0.462 -0.098 0.447 -0.203 C16M 0.087 0.361 0.245 0.139 0.112 0.047 O17M 0.102 0.108 0.285 0.014 0.062 0.019 C17M 0.160 0.143 0.219 0.045 0.067 0.052 O18M 0.159 0.165 0.199 -0.033 0.091 -0.010 C18M 0.187 0.186 0.248 0.078 0.024 -0.096 O19M 0.140 0.195 0.234 -0.057 0.102 0.005 C19M 0.075 0.113 0.229 0.053 -0.003 -0.051 O20M 0.299 0.118 0.188 -0.035 0.024 0.054 C20M 0.334 0.372 0.159 0.115 0.091 -0.191 O21M 0.184 0.143 0.116 -0.051 0.104 -0.089 C21M 0.282 0.488 0.119 -0.059 0.004 0.219 O22M 0.078 0.111 0.760 0.134 0.089 -0.016 C22M 0.785 0.258 0.117 0.017 0.174 0.065 O23M 0.200 0.247 0.141 0.052 0.032 0.070 C23M 0.211 0.174 0.217 0.071 -0.008 0.039 O24M 0.250 0.751 0.182 -0.065 0.131 0.168 C24M 0.217 0.140 0.159 0.066 0.002 -0.122 O1W 0.363 0.198 0.155 -0.035 0.035 -0.109 O2W 0.282 0.392 0.346 0.098 0.150 0.055 _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 Ga1A O15A 1.948(4) . ? Ga1A O1A 1.963(4) . ? Ga1A O17A 1.990(4) . ? Ga1A O18A 2.013(4) . ? Ga1A N3A 2.024(5) . ? Ga1A N24A 2.028(4) . ? Ga2A O4A 1.963(4) . ? Ga2A O2A 1.975(4) . ? Ga2A N5A 1.988(5) . ? Ga2A N2A 2.000(5) . ? Ga2A N4A 2.057(5) . ? Ga2A N1A 2.101(5) . ? Ga3A O5A 1.926(5) . ? Ga3A O3A 1.931(5) . ? Ga3A O20A 1.974(5) . ? Ga3A O19A 2.028(5) . ? Ga3A N6A 2.061(5) . ? Ga3A N9A 2.066(5) . ? Ga4A O8A 1.966(4) . ? Ga4A O6A 1.984(4) . ? Ga4A N11A 1.990(5) . ? Ga4A N8A 1.996(5) . ? Ga4A N10A 2.074(5) . ? Ga4A N7A 2.086(5) . ? Ga5A O7A 1.947(4) . ? Ga5A O9A 1.958(4) . ? Ga5A O21A 1.971(4) . ? Ga5A O22A 2.019(4) . ? Ga5A N12A 2.054(5) . ? Ga5A N15A 2.063(5) . ? Ga6A O12A 1.972(3) . ? Ga6A O10A 1.975(4) . ? Ga6A N14A 1.998(4) . ? Ga6A N17A 2.009(4) . ? Ga6A N16A 2.079(4) . ? Ga6A N13A 2.101(4) . ? Ga7A O13A 1.928(4) . ? Ga7A O11A 1.940(4) . ? Ga7A O23A 1.998(4) . ? Ga7A O24A 2.025(4) . ? Ga7A N21A 2.043(4) . ? Ga7A N18A 2.070(4) . ? Ga8A O14A 1.966(3) . ? Ga8A O16A 1.981(4) . ? Ga8A N23A 1.988(4) . ? Ga8A N20A 2.001(4) . ? Ga8A N19A 2.088(4) . ? Ga8A N22A 2.108(4) . ? O1A C7A 1.285(7) . ? O2A C8A 1.281(7) . ? O3A C20A 1.314(7) . ? O4A C21A 1.284(7) . ? O5A C33A 1.297(7) . ? O6A C34A 1.274(7) . ? O7A C46A 1.279(7) . ? O8A C47A 1.283(7) . ? O9A C59A 1.288(7) . ? O10A C60A 1.286(6) . ? O11A C72A 1.292(6) . ? O12A C73A 1.286(6) . ? O13A C85A 1.289(6) . ? O14A C86A 1.286(6) . ? O15A C98A 1.282(6) . ? O16A C99A 1.282(6) . ? O17A C105 1.403(10) . ? O18A C106 1.459(7) . ? O19A C107 1.400(10) . ? O22A C108 1.481(8) . ? O23A C109 1.456(9) . ? O24A C110 1.456(8) . ? N1A C1A 1.435(9) . ? N2A C7A 1.301(7) . ? N2A N3A 1.413(6) . ? N3A C8A 1.319(7) . ? N4A C14A 1.450(9) . ? N5A C20A 1.298(8) . ? N5A N6A 1.424(7) . ? N6A C21A 1.322(8) . ? N7A C27A 1.454(8) . ? N8A C33A 1.326(8) . ? N8A N9A 1.411(7) . ? N9A C34A 1.314(8) . ? N10A C40A 1.446(8) . ? N11A C46A 1.323(7) . ? N11A N12A 1.397(7) . ? N12A C47A 1.328(7) . ? N13A C53A 1.452(7) . ? N14A C59A 1.320(7) . ? N14A N15A 1.415(6) . ? N15A C60A 1.316(7) . ? N16A C66A 1.453(7) . ? N17A C72A 1.314(7) . ? N17A N18A 1.421(5) . ? N18A C73A 1.333(7) . ? N19A C79A 1.453(6) . ? N20A C85A 1.312(6) . ? N20A N21A 1.408(5) . ? N21A C86A 1.329(7) . ? N22A C92A 1.448(6) . ? N23A C98A 1.316(6) . ? N23A N24A 1.428(6) . ? N24A C99A 1.326(7) . ? C1A C6A 1.393(9) . ? C1A C2A 1.401(9) . ? C2A C3A 1.393(10) . ? C2A C7A 1.485(8) . ? C3A C4A 1.392(9) . ? C4A C5A 1.376(12) . ? C5A C6A 1.360(12) . ? C8A C9A 1.500(8) . ? C9A C10A 1.536(10) . ? C9A C13A 1.544(11) . ? C10A C11A 1.507(11) . ? C11A C12A 1.463(14) . ? C12A C13A 1.505(12) . ? C14A C19A 1.385(10) . ? C14A C15A 1.406(9) . ? C15A C16A 1.401(10) . ? C15A C20A 1.484(9) . ? C16A C17A 1.420(11) . ? C17A C18A 1.390(12) . ? C18A C19A 1.378(11) . ? C21A C22A 1.472(9) . ? C22A C26A 1.528(10) . ? C22A C23A 1.545(10) . ? C23A C24A 1.599(16) . ? C24A C25A 1.518(19) . ? C25A C26A 1.702(15) . ? C424 C425 1.53(2) . ? C27A C28A 1.367(9) . ? C27A C32A 1.394(10) . ? C28A C29A 1.427(9) . ? C28A C33A 1.479(10) . ? C29A C30A 1.344(11) . ? C30A C31A 1.393(11) . ? C31A C32A 1.370(11) . ? C34A C35A 1.499(10) . ? C35A C36A 1.535(10) . ? C35A C39A 1.538(10) . ? C36A C37A 1.561(11) . ? C37A C38A 1.552(12) . ? C38A C39A 1.523(10) . ? C40A C41A 1.392(9) . ? C40A C45A 1.393(10) . ? C41A C42A 1.413(9) . ? C41A C46A 1.488(9) . ? C42A C43A 1.376(10) . ? C43A C44A 1.368(11) . ? C44A C45A 1.376(11) . ? C47A C48A 1.479(9) . ? C48A C49A 1.511(11) . ? C48A C52A 1.521(9) . ? C49A C50A 1.526(10) . ? C50A C51A 1.499(12) . ? C51A C52A 1.541(11) . ? C53A C58A 1.374(8) . ? C53A C54A 1.408(8) . ? C54A C55A 1.396(8) . ? C54A C59A 1.466(8) . ? C55A C56A 1.386(9) . ? C56A C57A 1.355(10) . ? C57A C58A 1.401(8) . ? C60A C61A 1.491(8) . ? C61A C65A 1.524(10) . ? C61A C62A 1.526(9) . ? C62A C63A 1.525(10) . ? C63A C64A 1.508(11) . ? C64A C65A 1.516(11) . ? C66A C71A 1.373(7) . ? C66A C67A 1.414(7) . ? C67A C68A 1.398(7) . ? C67A C72A 1.474(7) . ? C68A C69A 1.370(8) . ? C69A C70A 1.388(9) . ? C70A C71A 1.382(8) . ? C73A C74A 1.496(7) . ? C74A C75A 1.527(8) . ? C74A C78A 1.529(8) . ? C75A C76A 1.534(8) . ? C76A C77A 1.504(10) . ? C77A C78A 1.546(8) . ? C79A C84A 1.370(7) . ? C79A C80A 1.388(7) . ? C80A C81A 1.412(7) . ? C80A C85A 1.482(7) . ? C81A C82A 1.375(7) . ? C82A C83A 1.386(8) . ? C83A C84A 1.399(7) . ? C86A C87A 1.490(7) . ? C87A C88A 1.527(8) . ? C87A C91A 1.549(8) . ? C88A C89A 1.524(9) . ? C89A C90A 1.525(12) . ? C90A C91A 1.521(9) . ? C92A C97A 1.380(7) . ? C92A C93A 1.388(7) . ? C93A C94A 1.401(7) . ? C93A C98A 1.481(7) . ? C94A C95A 1.382(8) . ? C95A C96A 1.382(8) . ? C96A C97A 1.388(8) . ? C99A C100 1.494(8) . ? C100 C104 1.468(15) . ? C100 C101 1.704(15) . ? C101 C102 1.481(18) . ? C102 C103 1.67(2) . ? C103 C104 1.458(17) . ? C401 C402 1.485(18) . ? Ga1B O1B 1.936(4) . ? Ga1B O15B 1.961(4) . ? Ga1B O18B 1.982(4) . ? Ga1B O17B 1.999(4) . ? Ga1B N3B 2.049(4) . ? Ga1B N24B 2.076(4) . ? Ga2B O2B 1.966(4) . ? Ga2B O4B 1.985(3) . ? Ga2B N5B 2.006(4) . ? Ga2B N2B 2.010(4) . ? Ga2B N1B 2.089(4) . ? Ga2B N4B 2.106(4) . ? Ga3B O3B 1.941(4) . ? Ga3B O5B 1.961(4) . ? Ga3B O19B 1.987(4) . ? Ga3B O20B 2.015(4) . ? Ga3B N6B 2.040(4) . ? Ga3B N9B 2.054(5) . ? Ga4B O6B 1.954(4) . ? Ga4B O8B 1.983(4) . ? Ga4B N11B 1.988(4) . ? Ga4B N8B 1.996(4) . ? Ga4B N7B 2.087(5) . ? Ga4B N10B 2.117(5) . ? Ga5B O7B 1.940(4) . ? Ga5B O9B 1.940(4) . ? Ga5B O22B 1.965(4) . ? Ga5B O21B 2.012(4) . ? Ga5B N12B 2.063(4) . ? Ga5B N15B 2.070(4) . ? Ga6B O10B 1.954(4) . ? Ga6B O12B 1.981(3) . ? Ga6B N14B 2.005(4) . ? Ga6B N17B 2.029(4) . ? Ga6B N13B 2.060(4) . ? Ga6B N16B 2.128(4) . ? Ga7B O11B 1.934(4) . ? Ga7B O13B 1.948(4) . ? Ga7B O23B 1.989(4) . ? Ga7B O24B 2.031(4) . ? Ga7B N21B 2.045(4) . ? Ga7B N18B 2.054(4) . ? Ga8B O16B 1.959(4) . ? Ga8B O14B 1.975(3) . ? Ga8B N23B 1.993(4) . ? Ga8B N20B 1.999(4) . ? Ga8B N19B 2.075(4) . ? Ga8B N22B 2.090(4) . ? O1B C7B 1.296(6) . ? O2B C8B 1.284(6) . ? O3B C20B 1.285(6) . ? O4B C21B 1.288(6) . ? O5B C33B 1.293(6) . ? O6B C34B 1.280(6) . ? O7B C46B 1.295(7) . ? O8B C47B 1.275(6) . ? O9B C59B 1.281(6) . ? O10B C60B 1.285(6) . ? O11B C72B 1.299(6) . ? O12B C73B 1.281(6) . ? O13B C85B 1.287(6) . ? O14B C86B 1.278(6) . ? O15B C98B 1.267(7) . ? O16B C99B 1.287(6) . ? O17B C205 1.447(8) . ? O21B C206 1.430(11) . ? O23B C207 1.440(7) . ? O24B C208 1.405(9) . ? N1B C1B 1.458(7) . ? N2B C7B 1.314(6) . ? N2B N3B 1.410(6) . ? N3B C8B 1.332(7) . ? N4B C14B 1.431(7) . ? N5B C20B 1.305(7) . ? N5B N6B 1.423(6) . ? N6B C21B 1.313(7) . ? N7B C27B 1.460(8) . ? N8B C33B 1.301(7) . ? N8B N9B 1.404(6) . ? N9B C34B 1.315(7) . ? N10B C40B 1.448(8) . ? N11B C46B 1.330(7) . ? N11B N12B 1.401(6) . ? N12B C47B 1.342(7) . ? N13B C53B 1.428(7) . ? N14B C59B 1.327(6) . ? N14B N15B 1.417(6) . ? N15B C60B 1.310(6) . ? N16B C66B 1.440(7) . ? N17B C72B 1.305(7) . ? N17B N18B 1.416(6) . ? N18B C73B 1.317(7) . ? N19B C79B 1.445(7) . ? N20B C85B 1.313(7) . ? N20B N21B 1.415(6) . ? N21B C86B 1.322(7) . ? N22B C92B 1.437(7) . ? N23B C98B 1.310(7) . ? N23B N24B 1.406(6) . ? N24B C99B 1.326(6) . ? C1B C2B 1.383(8) . ? C1B C6B 1.396(8) . ? C2B C3B 1.381(8) . ? C3B C4B 1.383(9) . ? C4B C5B 1.396(8) . ? C5B C6B 1.390(7) . ? C6B C7B 1.459(8) . ? C8B C9B 1.503(8) . ? C9B C13B 1.527(8) . ? C9B C10B 1.541(10) . ? C10B C11B 1.537(9) . ? C11B C12B 1.477(12) . ? C12B C13B 1.548(11) . ? C14B C19B 1.396(8) . ? C14B C15B 1.403(7) . ? C15B C16B 1.404(7) . ? C15B C20B 1.486(7) . ? C16B C17B 1.377(8) . ? C17B C18B 1.389(9) . ? C18B C19B 1.390(8) . ? C21B C22B 1.505(7) . ? C22B C23B 1.528(9) . ? C22B C26B 1.536(9) . ? C23B C24B 1.532(9) . ? C24B C25B 1.490(10) . ? C25B C26B 1.528(8) . ? C27B C32B 1.382(8) . ? C27B C28B 1.410(8) . ? C28B C29B 1.404(8) . ? C28B C33B 1.481(7) . ? C29B C30B 1.376(9) . ? C30B C31B 1.386(10) . ? C31B C32B 1.400(10) . ? C34B C35B 1.483(8) . ? C35B C36B 1.518(11) . ? C35B C39B 1.531(10) . ? C36B C37B 1.503(10) . ? C37B C38B 1.462(13) . ? C38B C39B 1.518(11) . ? C40B C45B 1.391(8) . ? C40B C41B 1.399(8) . ? C41B C42B 1.403(8) . ? C41B C46B 1.475(8) . ? C42B C43B 1.379(9) . ? C43B C44B 1.370(9) . ? C44B C45B 1.393(9) . ? C47B C48B 1.490(8) . ? C48B C49B 1.510(8) . ? C48B C52B 1.533(8) . ? C49B C50B 1.526(9) . ? C50B C51B 1.528(9) . ? C51B C52B 1.536(8) . ? C53B C58B 1.385(8) . ? C53B C54B 1.411(8) . ? C54B C55B 1.406(8) . ? C54B C59B 1.476(7) . ? C55B C56B 1.410(9) . ? C56B C57B 1.377(10) . ? C57B C58B 1.376(9) . ? C60B C61B 1.502(7) . ? C61B C62B 1.541(8) . ? C61B C65B 1.545(8) . ? C62B C63B 1.542(8) . ? C63B C64B 1.520(10) . ? C64B C65B 1.515(9) . ? C66B C67B 1.384(7) . ? C66B C71B 1.398(7) . ? C67B C68B 1.401(8) . ? C68B C69B 1.369(8) . ? C69B C70B 1.369(8) . ? C70B C71B 1.418(8) . ? C71B C72B 1.464(7) . ? C73B C74B 1.504(7) . ? C74B C78B 1.521(9) . ? C74B C75B 1.533(8) . ? C75B C76B 1.528(9) . ? C76B C77B 1.470(10) . ? C77B C78B 1.520(9) . ? C79B C80B 1.387(8) . ? C79B C84B 1.397(8) . ? C80B C81B 1.399(8) . ? C80B C85B 1.485(7) . ? C81B C82B 1.365(8) . ? C82B C83B 1.370(9) . ? C83B C84B 1.375(8) . ? C86B C87B 1.492(7) . ? C87B C91B 1.521(9) . ? C87B C88B 1.527(9) . ? C88B C89B 1.562(9) . ? C89B C90B 1.487(11) . ? C90B C91B 1.532(10) . ? C92B C93B 1.405(9) . ? C92B C97B 1.413(8) . ? C93B C94B 1.406(8) . ? C93B C98B 1.483(8) . ? C94B C95B 1.377(10) . ? C95B C96B 1.380(11) . ? C96B C97B 1.380(9) . ? C99B C200 1.497(8) . ? C200 C201 1.521(8) . ? C200 C204 1.551(8) . ? C201 C202 1.553(9) . ? C202 C203 1.534(10) . ? C203 C204 1.527(9) . ? Ga1C O1C 1.937(4) . ? Ga1C O15C 1.939(4) . ? Ga1C O17C 1.993(4) . ? Ga1C O18C 2.005(4) . ? Ga1C N3C 2.048(4) . ? Ga1C N24C 2.080(4) . ? Ga2C O4C 1.966(4) . ? Ga2C O2C 1.982(4) . ? Ga2C N2C 1.992(5) . ? Ga2C N5C 2.008(5) . ? Ga2C N4C 2.066(5) . ? Ga2C N1C 2.079(4) . ? Ga3C O5C 1.937(5) . ? Ga3C O3C 1.946(5) . ? Ga3C O19C 2.002(5) . ? Ga3C O20C 2.012(5) . ? Ga3C N9C 2.057(5) . ? Ga3C N6C 2.058(5) . ? Ga4C O8C 1.969(4) . ? Ga4C O6C 1.972(4) . ? Ga4C N8C 1.989(5) . ? Ga4C N11C 2.002(5) . ? Ga4C N10C 2.087(5) . ? Ga4C N7C 2.093(5) . ? Ga5C O9C 1.936(5) . ? Ga5C O7C 1.942(5) . ? Ga5C O21C 1.982(4) . ? Ga5C O22C 2.012(4) . ? Ga5C N15C 2.048(4) . ? Ga5C N12C 2.065(5) . ? Ga6C O10C 1.975(4) . ? Ga6C O12C 1.975(3) . ? Ga6C N17C 1.995(4) . ? Ga6C N14C 2.004(5) . ? Ga6C N16C 2.057(4) . ? Ga6C N13C 2.082(5) . ? Ga7C O13C 1.945(3) . ? Ga7C O11C 1.948(4) . ? Ga7C O24C 1.990(4) . ? Ga7C O23C 2.000(4) . ? Ga7C N18C 2.056(4) . ? Ga7C N21C 2.060(4) . ? Ga8C O16C 1.956(3) . ? Ga8C O14C 1.977(3) . ? Ga8C N23C 2.005(4) . ? Ga8C N20C 2.019(4) . ? Ga8C N22C 2.086(4) . ? Ga8C N19C 2.110(4) . ? O1C C7C 1.269(7) . ? O2C C8C 1.283(7) . ? O3C C20C 1.267(8) . ? O4C C21C 1.272(7) . ? O5C C33C 1.283(7) . ? O6C C34C 1.277(7) . ? O7C C46C 1.293(8) . ? O8C C47C 1.285(7) . ? O9C C59C 1.292(7) . ? O10C C60C 1.285(7) . ? O11C C72C 1.288(6) . ? O12C C73C 1.272(6) . ? O13C C85C 1.291(6) . ? O14C C86C 1.273(6) . ? O15C C98C 1.287(6) . ? O16C C99C 1.278(6) . ? O18C C305 1.484(10) . ? O19C C306 1.633(15) . ? O20C C307 1.401(11) . ? O22C C308 1.485(8) . ? O23C C309 1.466(7) . ? O24C C310 1.459(9) . ? N1C C1C 1.460(8) . ? N2C C7C 1.321(7) . ? N2C N3C 1.409(6) . ? N3C C8C 1.331(7) . ? N4C C14C 1.457(7) . ? N5C C20C 1.300(8) . ? N5C N6C 1.417(7) . ? N6C C21C 1.333(7) . ? N7C C27C 1.455(7) . ? N8C C33C 1.326(8) . ? N8C N9C 1.411(7) . ? N9C C34C 1.347(8) . ? N10C C40C 1.450(8) . ? N11C C46C 1.320(8) . ? N11C N12C 1.414(7) . ? N12C C47C 1.323(7) . ? N13C C53C 1.448(7) . ? N14C C59C 1.308(7) . ? N14C N15C 1.413(7) . ? N15C C60C 1.338(7) . ? N16C C66C 1.459(7) . ? N17C C72C 1.309(7) . ? N17C N18C 1.402(5) . ? N18C C73C 1.312(7) . ? N19C C79C 1.461(6) . ? N20C C85C 1.306(6) . ? N20C N21C 1.406(5) . ? N21C C86C 1.332(6) . ? N22C C92C 1.452(6) . ? N23C C98C 1.322(6) . ? N23C N24C 1.411(6) . ? N24C C99C 1.319(6) . ? C1C C2C 1.390(9) . ? C1C C6C 1.391(9) . ? C2C C3C 1.409(8) . ? C2C C7C 1.493(8) . ? C3C C4C 1.367(9) . ? C4C C5C 1.413(11) . ? C5C C6C 1.379(10) . ? C8C C9C 1.492(8) . ? C9C C10C 1.524(9) . ? C9C C13C 1.530(8) . ? C10C C11C 1.594(12) . ? C11C C12C 1.543(16) . ? C12C C13C 1.525(12) . ? C611 C612 1.54(3) . ? C14C C15C 1.380(9) . ? C14C C19C 1.397(9) . ? C15C C16C 1.411(9) . ? C15C C20C 1.492(9) . ? C16C C17C 1.352(10) . ? C17C C18C 1.374(11) . ? C18C C19C 1.383(10) . ? C21C C22C 1.490(8) . ? C22C C23C 1.512(9) . ? C22C C26C 1.532(9) . ? C23C C24C 1.535(9) . ? C24C C25C 1.543(9) . ? C25C C26C 1.519(9) . ? C27C C28C 1.385(9) . ? C27C C32C 1.385(10) . ? C28C C29C 1.411(9) . ? C28C C33C 1.458(9) . ? C29C C30C 1.387(10) . ? C30C C31C 1.360(10) . ? C31C C32C 1.392(9) . ? C34C C35C 1.498(9) . ? C35C C39C 1.503(17) . ? C35C C36C 1.595(16) . ? C36C C37C 1.58(2) . ? C37C C38C 1.38(2) . ? C38C C39C 1.61(2) . ? C636 C637 1.49(2) . ? C40C C45C 1.387(10) . ? C40C C41C 1.398(10) . ? C41C C42C 1.424(9) . ? C41C C46C 1.451(10) . ? C42C C43C 1.344(12) . ? C43C C44C 1.378(12) . ? C44C C45C 1.379(10) . ? C47C C48C 1.516(9) . ? C48C C52C 1.523(8) . ? C48C C49C 1.537(9) . ? C49C C50C 1.463(10) . ? C50C C51C 1.500(11) . ? C51C C52C 1.504(10) . ? C53C C58C 1.381(9) . ? C53C C54C 1.404(9) . ? C54C C55C 1.405(8) . ? C54C C59C 1.480(9) . ? C55C C56C 1.378(10) . ? C56C C57C 1.375(10) . ? C57C C58C 1.394(9) . ? C60C C61C 1.477(8) . ? C61C C65C 1.530(9) . ? C61C C62C 1.551(9) . ? C62C C63C 1.518(9) . ? C63C C64C 1.536(11) . ? C64C C65C 1.511(10) . ? C66C C67C 1.392(8) . ? C66C C71C 1.406(8) . ? C67C C68C 1.407(8) . ? C67C C72C 1.484(7) . ? C68C C69C 1.388(9) . ? C69C C70C 1.372(11) . ? C70C C71C 1.358(11) . ? C73C C74C 1.499(7) . ? C74C C75C 1.532(8) . ? C74C C78C 1.541(8) . ? C75C C76C 1.543(8) . ? C76C C77C 1.539(9) . ? C77C C78C 1.537(8) . ? C79C C84C 1.368(7) . ? C79C C80C 1.392(7) . ? C80C C81C 1.402(7) . ? C80C C85C 1.488(7) . ? C81C C82C 1.373(7) . ? C82C C83C 1.384(8) . ? C83C C84C 1.370(7) . ? C86C C87C 1.507(7) . ? C87C C91C 1.513(8) . ? C87C C88C 1.540(8) . ? C88C C89C 1.527(8) . ? C89C C90C 1.544(8) . ? C90C C91C 1.542(8) . ? C92C C93C 1.379(8) . ? C92C C97C 1.401(7) . ? C93C C94C 1.405(7) . ? C93C C98C 1.479(7) . ? C94C C95C 1.389(8) . ? C95C C96C 1.376(8) . ? C96C C97C 1.385(8) . ? C99C C300 1.493(7) . ? C300 C304 1.522(8) . ? C300 C301 1.562(8) . ? C301 C302 1.492(9) . ? C302 C303 1.544(9) . ? C303 C304 1.537(8) . ? Ga1D O1D 1.934(4) . ? Ga1D O1D 1.934(4) 2_655 ? Ga1D O9D 2.029(4) . ? Ga1D O9D 2.029(4) 2_655 ? Ga1D N3D 2.053(4) . ? Ga1D N3D 2.053(4) 2_655 ? Ga2D O4D 1.969(4) . ? Ga2D O2D 1.980(4) . ? Ga2D N2D 1.983(4) . ? Ga2D N5D 1.999(4) . ? Ga2D N1D 2.081(4) . ? Ga2D N4D 2.090(4) . ? Ga3D O5D 1.936(4) . ? Ga3D O3D 1.941(4) . ? Ga3D O12D 2.011(4) . ? Ga3D O13D 2.018(3) . ? Ga3D N9D 2.057(4) . ? Ga3D N6D 2.060(4) . ? Ga4D O8D 1.972(4) . ? Ga4D O6D 1.973(4) . ? Ga4D N8D 1.999(4) . ? Ga4D N11D 2.001(4) . ? Ga4D N10D 2.101(4) . ? Ga4D N7D 2.113(4) . ? Ga5D O7D 1.938(4) . ? Ga5D O7D 1.938(4) 2_655 ? Ga5D O14D 2.011(4) . ? Ga5D O14D 2.011(4) 2_655 ? Ga5D N12D 2.068(4) 2_655 ? Ga5D N12D 2.068(4) . ? O1D C7D 1.291(6) . ? O2D C8D 1.276(6) . ? O3D C20D 1.294(6) . ? O4D C21D 1.288(6) . ? O5D C33D 1.289(6) . ? O6D C34D 1.278(6) . ? O7D C46D 1.291(6) . ? O8D C47D 1.290(6) . ? O9D N13D 1.254(6) . ? O10D N13D 1.198(7) . ? O11D N13D 1.264(7) . ? O12D C53D 1.520(7) . ? O13D C54D 1.483(8) . ? O14D C55D 1.488(10) . ? N1D C1D 1.464(6) . ? N2D C7D 1.311(7) . ? N2D N3D 1.406(6) . ? N3D C8D 1.332(7) . ? N4D C14D 1.455(6) . ? N5D C20D 1.306(6) . ? N5D N6D 1.408(6) . ? N6D C21D 1.327(6) . ? N7D C27D 1.454(7) . ? N8D C33D 1.311(6) . ? N8D N9D 1.418(6) . ? N9D C34D 1.316(6) . ? N10D C40D 1.458(7) . ? N11D C46D 1.312(7) . ? N11D N12D 1.414(6) . ? N12D C47D 1.309(7) . ? C1D C6D 1.388(7) . ? C1D C2D 1.407(7) . ? C2D C3D 1.400(7) . ? C2D C7D 1.473(7) . ? C3D C4D 1.377(8) . ? C4D C5D 1.382(8) . ? C5D C6D 1.372(8) . ? C8D C9D 1.483(8) . ? C9D C713 1.38(3) . ? C9D C13D 1.525(11) . ? C9D C10D 1.620(12) . ? C9D C710 1.83(3) . ? C10D C11D 1.529(14) . ? C11D C12D 1.510(16) . ? C12D C13D 1.541(12) . ? C710 C711 1.55(4) . ? C14D C19D 1.391(8) . ? C14D C15D 1.393(7) . ? C15D C16D 1.411(7) . ? C15D C20D 1.471(7) . ? C16D C17D 1.387(8) . ? C17D C18D 1.394(9) . ? C18D C19D 1.391(8) . ? C21D C22D 1.502(8) . ? C22D C24D 1.526(9) . ? C22D C23D 1.529(9) . ? C23D C26D 1.470(10) . ? C24D C25D 1.540(12) . ? C25D C26D 1.509(12) . ? C27D C32D 1.388(8) . ? C27D C28D 1.400(8) . ? C28D C29D 1.396(8) . ? C28D C33D 1.475(7) . ? C29D C30D 1.387(8) . ? C30D C31D 1.383(10) . ? C31D C32D 1.377(9) . ? C34D C35D 1.509(7) . ? C35D C39D 1.532(7) . ? C35D C36D 1.539(7) . ? C36D C37D 1.521(8) . ? C37D C38D 1.522(9) . ? C38D C39D 1.545(8) . ? C40D C45D 1.378(7) . ? C40D C41D 1.402(7) . ? C41D C42D 1.386(8) . ? C41D C46D 1.476(7) . ? C42D C43D 1.388(8) . ? C43D C44D 1.399(9) . ? C44D C45D 1.371(8) . ? C47D C48D 1.495(7) . ? C48D C52D 1.521(8) . ? C48D C49D 1.525(8) . ? C49D C50D 1.529(8) . ? C50D C51D 1.524(9) . ? C51D C52D 1.518(8) . ? N1N O1N 1.239(8) . ? N1N O3N 1.289(8) . ? N1N O2N 1.386(9) . ? N2N O5N 1.227(6) . ? N2N O6N 1.258(6) . ? N2N O4N 1.285(6) . ? N3N O8N 1.235(7) . ? N3N O7N 1.245(6) . ? N3N O9N 1.268(6) . ? N4N O12N 1.245(6) . ? N4N O11N 1.263(6) . ? N4N O10N 1.267(6) . ? N5N O15N 1.185(8) . ? N5N O14N 1.251(9) . ? N5N O13N 1.264(8) . ? N6N O16N 1.247(7) . ? N6N O17N 1.253(6) . ? N6N O18N 1.277(6) . ? N7N O20N 1.232(6) . ? N7N O19N 1.244(7) . ? N7N O21N 1.277(6) . ? N8N O22N 1.216(6) . ? N8N O24N 1.254(6) . ? N8N O23N 1.285(6) . ? N9N O25N 1.220(7) . ? N9N O27N 1.233(7) . ? N9N O26N 1.289(7) . ? N10N O29N 1.189(9) . ? N10N O30N 1.237(9) . ? N10N O28N 1.272(8) . ? N11N O31N 1.222(6) . ? N11N O33N 1.260(6) . ? N11N O32N 1.280(5) . ? N12N O36N 1.192(16) . ? N12N O34N 1.24(2) . ? N12N O35N 1.41(2) . ? N13N O37N 1.198(7) . ? N13N O39N 1.244(8) . ? N13N O38N 1.282(7) . ? N14N O41N 1.237(6) . ? N14N O42N 1.241(6) . ? N14N O40N 1.282(6) . ? N15N O44N 1.240(6) . ? N15N O43N 1.246(6) . ? N15N O45N 1.270(6) . ? N16N O46N 1.197(7) . ? N16N O47N 1.268(8) . ? N16N O48N 1.306(7) . ? N17N O50N 1.231(6) . ? N17N O51N 1.235(6) . ? N17N O49N 1.267(7) . ? N18N O52N 1.240(6) . ? N18N O53N 1.242(6) . ? N18N O54N 1.274(5) . ? N19N O57N 1.238(8) . ? N19N O55N 1.244(7) . ? N19N O56N 1.249(7) . ? N20N O59N 1.218(14) . ? N20N O60N 1.219(12) . ? N20N O58N 1.223(9) . ? N21N O62N 1.222(6) . ? N21N O63N 1.256(5) . ? N21N O61N 1.277(6) . ? N22N O65N 1.217(6) . ? N22N O66N 1.247(6) . ? N22N O64N 1.278(5) . ? N23N O69N 1.132(12) . ? N23N O68N 1.185(11) . ? N23N O67N 1.192(9) . ? N24N O72N 1.214(6) . ? N24N O70N 1.228(6) . ? N24N O71N 1.254(6) . ? N25N O74N 1.244(6) . ? N25N O73N 1.247(6) . ? N25N O75N 1.274(6) . ? N26N O77N 1.404(13) . ? N26N O76N 1.485(13) . ? N27N O81N 1.255(15) . ? N27N O80N 1.386(16) . ? N27N O79N 1.395(17) . ? O1M C1M 1.459(7) . ? O2M C2M 1.457(8) . ? O3M C3M 1.475(9) . ? O4M C4M 1.422(14) . ? O5M C5M 1.505(11) . ? O6M C6M 1.379(11) . ? O7M C7M 1.405(11) . ? O8M C8M 1.364(12) . ? O9M C9M 1.592(16) . ? O10M C10M 1.573(15) . ? O11M C11M 1.63(2) . ? O12M C12M 1.457(16) . ? O13M C13M 1.531(15) . ? O14M C14M 1.425(19) . ? O15M C15M 1.28(3) . ? O16M C16M 1.535(17) . ? O17M C17M 1.549(17) . ? O18M C18M 1.504(17) . ? O19M C19M 1.277(14) . ? O20M C20M 1.391(18) . ? O21M C21M 1.612(18) . ? O22M C22M 1.607(17) . ? O23M C23M 1.344(18) . ? O24M C24M 1.29(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 O15A Ga1A O1A 175.07(15) . . ? O15A Ga1A O17A 91.09(17) . . ? O1A Ga1A O17A 85.67(17) . . ? O15A Ga1A O18A 84.96(15) . . ? O1A Ga1A O18A 91.22(16) . . ? O17A Ga1A O18A 88.29(17) . . ? O15A Ga1A N3A 103.59(17) . . ? O1A Ga1A N3A 79.26(17) . . ? O17A Ga1A N3A 164.11(17) . . ? O18A Ga1A N3A 87.01(17) . . ? O15A Ga1A N24A 79.91(16) . . ? O1A Ga1A N24A 103.89(17) . . ? O17A Ga1A N24A 91.91(18) . . ? O18A Ga1A N24A 164.87(17) . . ? N3A Ga1A N24A 96.56(18) . . ? O4A Ga2A O2A 98.00(17) . . ? O4A Ga2A N5A 78.33(19) . . ? O2A Ga2A N5A 97.21(18) . . ? O4A Ga2A N2A 92.01(18) . . ? O2A Ga2A N2A 78.85(17) . . ? N5A Ga2A N2A 169.05(19) . . ? O4A Ga2A N4A 164.7(2) . . ? O2A Ga2A N4A 89.34(19) . . ? N5A Ga2A N4A 87.5(2) . . ? N2A Ga2A N4A 102.6(2) . . ? O4A Ga2A N1A 90.6(2) . . ? O2A Ga2A N1A 160.10(18) . . ? N5A Ga2A N1A 102.1(2) . . ? N2A Ga2A N1A 82.95(19) . . ? N4A Ga2A N1A 86.8(2) . . ? O5A Ga3A O3A 178.1(2) . . ? O5A Ga3A O20A 90.8(2) . . ? O3A Ga3A O20A 87.4(2) . . ? O5A Ga3A O19A 85.8(2) . . ? O3A Ga3A O19A 93.8(2) . . ? O20A Ga3A O19A 89.6(2) . . ? O5A Ga3A N6A 102.4(2) . . ? O3A Ga3A N6A 79.5(2) . . ? O20A Ga3A N6A 166.0(2) . . ? O19A Ga3A N6A 86.6(2) . . ? O5A Ga3A N9A 80.05(19) . . ? O3A Ga3A N9A 100.3(2) . . ? O20A Ga3A N9A 89.9(2) . . ? O19A Ga3A N9A 165.9(2) . . ? N6A Ga3A N9A 97.02(19) . . ? O8A Ga4A O6A 99.84(18) . . ? O8A Ga4A N11A 78.91(18) . . ? O6A Ga4A N11A 95.67(18) . . ? O8A Ga4A N8A 95.29(19) . . ? O6A Ga4A N8A 78.12(19) . . ? N11A Ga4A N8A 170.77(19) . . ? O8A Ga4A N10A 164.8(2) . . ? O6A Ga4A N10A 87.5(2) . . ? N11A Ga4A N10A 87.2(2) . . ? N8A Ga4A N10A 99.3(2) . . ? O8A Ga4A N7A 88.7(2) . . ? O6A Ga4A N7A 162.6(2) . . ? N11A Ga4A N7A 100.9(2) . . ? N8A Ga4A N7A 86.0(2) . . ? N10A Ga4A N7A 88.0(2) . . ? O7A Ga5A O9A 177.36(16) . . ? O7A Ga5A O21A 91.50(19) . . ? O9A Ga5A O21A 86.97(18) . . ? O7A Ga5A O22A 86.01(18) . . ? O9A Ga5A O22A 91.75(18) . . ? O21A Ga5A O22A 86.38(18) . . ? O7A Ga5A N12A 78.98(18) . . ? O9A Ga5A N12A 103.14(19) . . ? O21A Ga5A N12A 89.27(19) . . ? O22A Ga5A N12A 164.25(19) . . ? O7A Ga5A N15A 102.62(18) . . ? O9A Ga5A N15A 78.72(17) . . ? O21A Ga5A N15A 164.97(19) . . ? O22A Ga5A N15A 89.43(17) . . ? N12A Ga5A N15A 98.40(18) . . ? O12A Ga6A O10A 101.39(15) . . ? O12A Ga6A N14A 96.10(16) . . ? O10A Ga6A N14A 78.41(17) . . ? O12A Ga6A N17A 78.38(15) . . ? O10A Ga6A N17A 97.16(16) . . ? N14A Ga6A N17A 172.21(16) . . ? O12A Ga6A N16A 163.20(17) . . ? O10A Ga6A N16A 87.54(17) . . ? N14A Ga6A N16A 99.65(17) . . ? N17A Ga6A N16A 86.46(16) . . ? O12A Ga6A N13A 89.22(16) . . ? O10A Ga6A N13A 160.54(16) . . ? N14A Ga6A N13A 84.32(18) . . ? N17A Ga6A N13A 100.97(17) . . ? N16A Ga6A N13A 86.57(17) . . ? O13A Ga7A O11A 177.70(16) . . ? O13A Ga7A O23A 87.98(15) . . ? O11A Ga7A O23A 89.75(16) . . ? O13A Ga7A O24A 93.41(16) . . ? O11A Ga7A O24A 86.15(15) . . ? O23A Ga7A O24A 87.91(17) . . ? O13A Ga7A N21A 79.68(16) . . ? O11A Ga7A N21A 102.54(16) . . ? O23A Ga7A N21A 165.99(16) . . ? O24A Ga7A N21A 86.24(16) . . ? O13A Ga7A N18A 101.03(16) . . ? O11A Ga7A N18A 79.30(15) . . ? O23A Ga7A N18A 89.74(16) . . ? O24A Ga7A N18A 165.27(16) . . ? N21A Ga7A N18A 99.06(17) . . ? O14A Ga8A O16A 102.18(15) . . ? O14A Ga8A N23A 97.57(16) . . ? O16A Ga8A N23A 78.47(16) . . ? O14A Ga8A N20A 78.37(15) . . ? O16A Ga8A N20A 92.55(16) . . ? N23A Ga8A N20A 169.24(18) . . ? O14A Ga8A N19A 160.20(16) . . ? O16A Ga8A N19A 88.70(16) . . ? N23A Ga8A N19A 100.82(17) . . ? N20A Ga8A N19A 84.73(16) . . ? O14A Ga8A N22A 87.78(16) . . ? O16A Ga8A N22A 161.49(15) . . ? N23A Ga8A N22A 84.82(17) . . ? N20A Ga8A N22A 104.83(17) . . ? N19A Ga8A N22A 86.63(17) . . ? C7A O1A Ga1A 112.5(3) . . ? C8A O2A Ga2A 113.5(3) . . ? C20A O3A Ga3A 115.2(4) . . ? C21A O4A Ga2A 115.7(4) . . ? C33A O5A Ga3A 115.6(4) . . ? C34A O6A Ga4A 112.9(4) . . ? C46A O7A Ga5A 114.9(4) . . ? C47A O8A Ga4A 114.0(4) . . ? C59A O9A Ga5A 116.1(4) . . ? C60A O10A Ga6A 113.9(3) . . ? C72A O11A Ga7A 115.6(3) . . ? C73A O12A Ga6A 114.2(3) . . ? C85A O13A Ga7A 115.4(3) . . ? C86A O14A Ga8A 114.1(3) . . ? C98A O15A Ga1A 114.9(3) . . ? C99A O16A Ga8A 114.0(3) . . ? C105 O17A Ga1A 128.2(5) . . ? C106 O18A Ga1A 124.5(4) . . ? C107 O19A Ga3A 131.2(6) . . ? C108 O22A Ga5A 121.7(4) . . ? C109 O23A Ga7A 125.1(4) . . ? C110 O24A Ga7A 128.4(4) . . ? C1A N1A Ga2A 117.2(4) . . ? C7A N2A N3A 113.1(5) . . ? C7A N2A Ga2A 132.1(4) . . ? N3A N2A Ga2A 113.3(3) . . ? C8A N3A N2A 110.9(4) . . ? C8A N3A Ga1A 139.8(4) . . ? N2A N3A Ga1A 109.2(3) . . ? C14A N4A Ga2A 120.8(4) . . ? C20A N5A N6A 113.2(5) . . ? C20A N5A Ga2A 133.1(4) . . ? N6A N5A Ga2A 113.7(4) . . ? C21A N6A N5A 111.3(5) . . ? C21A N6A Ga3A 137.9(4) . . ? N5A N6A Ga3A 110.5(4) . . ? C27A N7A Ga4A 119.3(4) . . ? C33A N8A N9A 114.3(5) . . ? C33A N8A Ga4A 132.2(5) . . ? N9A N8A Ga4A 113.4(4) . . ? C34A N9A N8A 110.6(5) . . ? C34A N9A Ga3A 139.0(4) . . ? N8A N9A Ga3A 109.4(4) . . ? C40A N10A Ga4A 121.1(4) . . ? C46A N11A N12A 113.7(5) . . ? C46A N11A Ga4A 131.7(4) . . ? N12A N11A Ga4A 113.7(3) . . ? C47A N12A N11A 111.5(5) . . ? C47A N12A Ga5A 138.2(4) . . ? N11A N12A Ga5A 110.1(3) . . ? C53A N13A Ga6A 116.4(3) . . ? C59A N14A N15A 114.1(4) . . ? C59A N14A Ga6A 132.1(4) . . ? N15A N14A Ga6A 113.3(3) . . ? C60A N15A N14A 111.2(4) . . ? C60A N15A Ga5A 137.8(4) . . ? N14A N15A Ga5A 110.4(3) . . ? C66A N16A Ga6A 119.7(3) . . ? C72A N17A N18A 113.5(4) . . ? C72A N17A Ga6A 132.7(3) . . ? N18A N17A Ga6A 113.7(3) . . ? C73A N18A N17A 110.4(4) . . ? C73A N18A Ga7A 139.1(3) . . ? N17A N18A Ga7A 110.1(3) . . ? C79A N19A Ga8A 116.9(3) . . ? C85A N20A N21A 113.7(4) . . ? C85A N20A Ga8A 132.2(3) . . ? N21A N20A Ga8A 113.9(3) . . ? C86A N21A N20A 110.5(4) . . ? C86A N21A Ga7A 138.2(3) . . ? N20A N21A Ga7A 110.3(3) . . ? C92A N22A Ga8A 118.2(3) . . ? C98A N23A N24A 113.1(4) . . ? C98A N23A Ga8A 133.2(4) . . ? N24A N23A Ga8A 113.6(3) . . ? C99A N24A N23A 110.8(4) . . ? C99A N24A Ga1A 138.2(4) . . ? N23A N24A Ga1A 110.5(3) . . ? C6A C1A C2A 119.8(7) . . ? C6A C1A N1A 119.9(6) . . ? C2A C1A N1A 120.3(6) . . ? C3A C2A C1A 118.5(6) . . ? C3A C2A C7A 117.8(6) . . ? C1A C2A C7A 123.6(6) . . ? C4A C3A C2A 121.6(7) . . ? C5A C4A C3A 117.9(8) . . ? C6A C5A C4A 122.3(7) . . ? C5A C6A C1A 119.9(7) . . ? O1A C7A N2A 121.8(5) . . ? O1A C7A C2A 117.9(5) . . ? N2A C7A C2A 120.2(5) . . ? O2A C8A N3A 122.6(5) . . ? O2A C8A C9A 118.6(5) . . ? N3A C8A C9A 118.8(5) . . ? C8A C9A C10A 113.1(6) . . ? C8A C9A C13A 110.5(6) . . ? C10A C9A C13A 103.5(6) . . ? C11A C10A C9A 107.6(7) . . ? C12A C11A C10A 105.5(8) . . ? C11A C12A C13A 105.9(7) . . ? C12A C13A C9A 102.9(8) . . ? C19A C14A C15A 120.3(7) . . ? C19A C14A N4A 118.0(7) . . ? C15A C14A N4A 121.5(6) . . ? C16A C15A C14A 120.1(7) . . ? C16A C15A C20A 115.1(6) . . ? C14A C15A C20A 124.7(6) . . ? C15A C16A C17A 118.7(8) . . ? C18A C17A C16A 119.8(8) . . ? C19A C18A C17A 121.1(8) . . ? C18A C19A C14A 120.0(8) . . ? N5A C20A O3A 121.5(6) . . ? N5A C20A C15A 120.6(6) . . ? O3A C20A C15A 117.8(6) . . ? O4A C21A N6A 120.2(6) . . ? O4A C21A C22A 118.9(6) . . ? N6A C21A C22A 120.9(6) . . ? C21A C22A C26A 111.9(6) . . ? C21A C22A C23A 112.8(5) . . ? C26A C22A C23A 103.5(6) . . ? C22A C23A C24A 105.0(7) . . ? C25A C24A C23A 101.5(10) . . ? C24A C25A C26A 109.4(10) . . ? C22A C26A C25A 98.9(7) . . ? C28A C27A C32A 120.0(6) . . ? C28A C27A N7A 122.0(6) . . ? C32A C27A N7A 117.9(6) . . ? C27A C28A C29A 118.4(7) . . ? C27A C28A C33A 125.7(6) . . ? C29A C28A C33A 115.9(6) . . ? C30A C29A C28A 120.7(7) . . ? C29A C30A C31A 120.9(7) . . ? C32A C31A C30A 118.7(8) . . ? C31A C32A C27A 121.3(7) . . ? O5A C33A N8A 120.5(6) . . ? O5A C33A C28A 119.4(6) . . ? N8A C33A C28A 120.0(6) . . ? O6A C34A N9A 122.5(6) . . ? O6A C34A C35A 117.0(6) . . ? N9A C34A C35A 120.4(6) . . ? C34A C35A C36A 114.7(6) . . ? C34A C35A C39A 113.1(5) . . ? C36A C35A C39A 102.4(6) . . ? C35A C36A C37A 103.1(6) . . ? C38A C37A C36A 106.8(6) . . ? C39A C38A C37A 104.9(7) . . ? C38A C39A C35A 105.4(6) . . ? C41A C40A C45A 119.9(7) . . ? C41A C40A N10A 122.1(6) . . ? C45A C40A N10A 117.9(6) . . ? C40A C41A C42A 118.7(6) . . ? C40A C41A C46A 125.7(6) . . ? C42A C41A C46A 115.5(6) . . ? C43A C42A C41A 120.0(7) . . ? C44A C43A C42A 120.7(7) . . ? C43A C44A C45A 120.5(8) . . ? C44A C45A C40A 120.1(7) . . ? O7A C46A N11A 120.8(5) . . ? O7A C46A C41A 118.4(5) . . ? N11A C46A C41A 120.8(5) . . ? O8A C47A N12A 121.2(6) . . ? O8A C47A C48A 118.8(5) . . ? N12A C47A C48A 119.9(6) . . ? C47A C48A C49A 112.8(6) . . ? C47A C48A C52A 114.0(6) . . ? C49A C48A C52A 103.0(5) . . ? C48A C49A C50A 104.3(7) . . ? C51A C50A C49A 105.0(7) . . ? C50A C51A C52A 107.6(6) . . ? C48A C52A C51A 104.2(6) . . ? C58A C53A C54A 120.1(5) . . ? C58A C53A N13A 119.2(5) . . ? C54A C53A N13A 120.6(5) . . ? C55A C54A C53A 117.9(6) . . ? C55A C54A C59A 117.8(6) . . ? C53A C54A C59A 124.2(5) . . ? C56A C55A C54A 121.1(6) . . ? C57A C56A C55A 120.5(6) . . ? C56A C57A C58A 119.7(6) . . ? C53A C58A C57A 120.6(6) . . ? O9A C59A N14A 120.1(5) . . ? O9A C59A C54A 119.6(5) . . ? N14A C59A C54A 120.1(5) . . ? O10A C60A N15A 121.6(5) . . ? O10A C60A C61A 119.1(5) . . ? N15A C60A C61A 119.3(5) . . ? C60A C61A C65A 113.1(5) . . ? C60A C61A C62A 113.6(5) . . ? C65A C61A C62A 101.6(6) . . ? C63A C62A C61A 103.8(6) . . ? C64A C63A C62A 102.8(6) . . ? C63A C64A C65A 107.1(6) . . ? C64A C65A C61A 106.9(6) . . ? C71A C66A C67A 120.3(5) . . ? C71A C66A N16A 118.7(5) . . ? C67A C66A N16A 121.0(5) . . ? C68A C67A C66A 118.0(5) . . ? C68A C67A C72A 117.4(5) . . ? C66A C67A C72A 124.5(5) . . ? C69A C68A C67A 121.2(5) . . ? C68A C69A C70A 119.8(6) . . ? C71A C70A C69A 120.2(5) . . ? C66A C71A C70A 120.3(5) . . ? O11A C72A N17A 121.3(4) . . ? O11A C72A C67A 117.9(5) . . ? N17A C72A C67A 120.5(5) . . ? O12A C73A N18A 121.7(4) . . ? O12A C73A C74A 118.4(4) . . ? N18A C73A C74A 119.8(5) . . ? C73A C74A C75A 112.9(4) . . ? C73A C74A C78A 114.2(5) . . ? C75A C74A C78A 101.9(5) . . ? C74A C75A C76A 103.3(5) . . ? C77A C76A C75A 106.4(5) . . ? C76A C77A C78A 105.8(5) . . ? C74A C78A C77A 105.7(5) . . ? C84A C79A C80A 121.2(5) . . ? C84A C79A N19A 118.8(4) . . ? C80A C79A N19A 120.0(4) . . ? C79A C80A C81A 117.9(5) . . ? C79A C80A C85A 125.1(5) . . ? C81A C80A C85A 116.7(4) . . ? C82A C81A C80A 120.7(5) . . ? C81A C82A C83A 120.5(5) . . ? C82A C83A C84A 118.8(5) . . ? C79A C84A C83A 120.6(5) . . ? O13A C85A N20A 120.8(5) . . ? O13A C85A C80A 119.4(4) . . ? N20A C85A C80A 119.6(4) . . ? O14A C86A N21A 121.6(4) . . ? O14A C86A C87A 118.5(4) . . ? N21A C86A C87A 119.9(5) . . ? C86A C87A C88A 114.5(5) . . ? C86A C87A C91A 111.8(4) . . ? C88A C87A C91A 102.8(5) . . ? C89A C88A C87A 105.4(5) . . ? C88A C89A C90A 106.4(5) . . ? C91A C90A C89A 106.1(6) . . ? C90A C91A C87A 101.6(5) . . ? C97A C92A C93A 119.3(5) . . ? C97A C92A N22A 119.2(5) . . ? C93A C92A N22A 121.3(4) . . ? C92A C93A C94A 119.5(5) . . ? C92A C93A C98A 124.5(5) . . ? C94A C93A C98A 116.0(5) . . ? C95A C94A C93A 120.8(5) . . ? C96A C95A C94A 119.2(5) . . ? C95A C96A C97A 120.1(5) . . ? C92A C97A C96A 121.0(5) . . ? O15A C98A N23A 121.4(5) . . ? O15A C98A C93A 118.5(4) . . ? N23A C98A C93A 119.9(5) . . ? O16A C99A N24A 121.3(5) . . ? O16A C99A C100 119.5(5) . . ? N24A C99A C100 119.2(5) . . ? C104 C100 C99A 117.8(7) . . ? C104 C100 C101 100.6(10) . . ? C99A C100 C101 106.1(6) . . ? C102 C101 C100 107.4(12) . . ? C101 C102 C103 102.8(12) . . ? C104 C103 C102 102.9(10) . . ? C103 C104 C100 108.4(12) . . ? O1B Ga1B O15B 177.49(17) . . ? O1B Ga1B O18B 96.16(17) . . ? O15B Ga1B O18B 86.18(17) . . ? O1B Ga1B O17B 87.35(17) . . ? O15B Ga1B O17B 92.00(18) . . ? O18B Ga1B O17B 84.02(17) . . ? O1B Ga1B N3B 79.81(16) . . ? O15B Ga1B N3B 101.16(17) . . ? O18B Ga1B N3B 89.37(17) . . ? O17B Ga1B N3B 164.86(18) . . ? O1B Ga1B N24B 98.67(16) . . ? O15B Ga1B N24B 78.90(16) . . ? O18B Ga1B N24B 163.50(18) . . ? O17B Ga1B N24B 89.46(17) . . ? N3B Ga1B N24B 100.32(17) . . ? O2B Ga2B O4B 99.16(16) . . ? O2B Ga2B N5B 98.72(16) . . ? O4B Ga2B N5B 78.47(16) . . ? O2B Ga2B N2B 78.61(16) . . ? O4B Ga2B N2B 93.08(16) . . ? N5B Ga2B N2B 170.69(17) . . ? O2B Ga2B N1B 160.75(16) . . ? O4B Ga2B N1B 90.83(16) . . ? N5B Ga2B N1B 99.39(17) . . ? N2B Ga2B N1B 84.49(17) . . ? O2B Ga2B N4B 89.14(17) . . ? O4B Ga2B N4B 162.33(17) . . ? N5B Ga2B N4B 84.90(17) . . ? N2B Ga2B N4B 103.88(17) . . ? N1B Ga2B N4B 86.00(18) . . ? O3B Ga3B O5B 175.29(17) . . ? O3B Ga3B O19B 90.68(18) . . ? O5B Ga3B O19B 86.96(17) . . ? O3B Ga3B O20B 85.15(17) . . ? O5B Ga3B O20B 90.67(17) . . ? O19B Ga3B O20B 87.57(19) . . ? O3B Ga3B N6B 79.88(16) . . ? O5B Ga3B N6B 104.26(17) . . ? O19B Ga3B N6B 92.05(18) . . ? O20B Ga3B N6B 165.03(18) . . ? O3B Ga3B N9B 102.68(17) . . ? O5B Ga3B N9B 79.41(17) . . ? O19B Ga3B N9B 166.03(18) . . ? O20B Ga3B N9B 89.49(18) . . ? N6B Ga3B N9B 94.28(18) . . ? O6B Ga4B O8B 100.63(16) . . ? O6B Ga4B N11B 97.62(18) . . ? O8B Ga4B N11B 78.41(16) . . ? O6B Ga4B N8B 79.09(17) . . ? O8B Ga4B N8B 93.95(16) . . ? N11B Ga4B N8B 171.07(18) . . ? O6B Ga4B N7B 160.72(18) . . ? O8B Ga4B N7B 89.37(18) . . ? N11B Ga4B N7B 100.54(19) . . ? N8B Ga4B N7B 83.85(18) . . ? O6B Ga4B N10B 88.92(18) . . ? O8B Ga4B N10B 162.93(16) . . ? N11B Ga4B N10B 86.37(18) . . ? N8B Ga4B N10B 101.78(18) . . ? N7B Ga4B N10B 85.81(19) . . ? O7B Ga5B O9B 178.44(15) . . ? O7B Ga5B O22B 88.03(15) . . ? O9B Ga5B O22B 91.44(15) . . ? O7B Ga5B O21B 89.27(17) . . ? O9B Ga5B O21B 89.23(17) . . ? O22B Ga5B O21B 86.57(16) . . ? O7B Ga5B N12B 79.33(16) . . ? O9B Ga5B N12B 101.12(16) . . ? O22B Ga5B N12B 167.04(16) . . ? O21B Ga5B N12B 90.41(17) . . ? O7B Ga5B N15B 101.89(16) . . ? O9B Ga5B N15B 79.56(16) . . ? O22B Ga5B N15B 88.65(16) . . ? O21B Ga5B N15B 167.71(18) . . ? N12B Ga5B N15B 96.67(17) . . ? O10B Ga6B O12B 100.99(16) . . ? O10B Ga6B N14B 78.39(16) . . ? O12B Ga6B N14B 94.97(16) . . ? O10B Ga6B N17B 98.62(16) . . ? O12B Ga6B N17B 77.74(16) . . ? N14B Ga6B N17B 171.54(17) . . ? O10B Ga6B N13B 160.39(16) . . ? O12B Ga6B N13B 89.81(17) . . ? N14B Ga6B N13B 84.46(17) . . ? N17B Ga6B N13B 99.65(18) . . ? O10B Ga6B N16B 87.57(17) . . ? O12B Ga6B N16B 161.02(17) . . ? N14B Ga6B N16B 103.38(17) . . ? N17B Ga6B N16B 84.29(17) . . ? N13B Ga6B N16B 87.21(18) . . ? O11B Ga7B O13B 175.38(17) . . ? O11B Ga7B O23B 90.54(17) . . ? O13B Ga7B O23B 86.53(17) . . ? O11B Ga7B O24B 86.92(17) . . ? O13B Ga7B O24B 89.36(17) . . ? O23B Ga7B O24B 86.98(18) . . ? O11B Ga7B N21B 102.65(17) . . ? O13B Ga7B N21B 79.97(17) . . ? O23B Ga7B N21B 165.81(17) . . ? O24B Ga7B N21B 88.52(18) . . ? O11B Ga7B N18B 79.78(16) . . ? O13B Ga7B N18B 103.80(17) . . ? O23B Ga7B N18B 90.78(18) . . ? O24B Ga7B N18B 166.50(17) . . ? N21B Ga7B N18B 96.63(18) . . ? O16B Ga8B O14B 99.99(16) . . ? O16B Ga8B N23B 78.47(16) . . ? O14B Ga8B N23B 94.83(16) . . ? O16B Ga8B N20B 96.30(16) . . ? O14B Ga8B N20B 78.65(16) . . ? N23B Ga8B N20B 170.91(17) . . ? O16B Ga8B N19B 88.07(17) . . ? O14B Ga8B N19B 163.24(17) . . ? N23B Ga8B N19B 101.20(17) . . ? N20B Ga8B N19B 85.92(17) . . ? O16B Ga8B N22B 161.70(17) . . ? O14B Ga8B N22B 88.99(17) . . ? N23B Ga8B N22B 84.95(18) . . ? N20B Ga8B N22B 101.11(18) . . ? N19B Ga8B N22B 87.60(18) . . ? C7B O1B Ga1B 115.5(3) . . ? C8B O2B Ga2B 114.3(3) . . ? C20B O3B Ga3B 114.4(3) . . ? C21B O4B Ga2B 113.3(3) . . ? C33B O5B Ga3B 113.1(3) . . ? C34B O6B Ga4B 113.9(4) . . ? C46B O7B Ga5B 115.7(3) . . ? C47B O8B Ga4B 113.9(3) . . ? C59B O9B Ga5B 115.0(3) . . ? C60B O10B Ga6B 114.0(3) . . ? C72B O11B Ga7B 115.1(3) . . ? C73B O12B Ga6B 114.4(3) . . ? C85B O13B Ga7B 114.0(3) . . ? C86B O14B Ga8B 113.9(3) . . ? C98B O15B Ga1B 114.8(3) . . ? C99B O16B Ga8B 113.8(3) . . ? C205 O17B Ga1B 124.1(4) . . ? C206 O21B Ga5B 126.8(5) . . ? C207 O23B Ga7B 127.7(4) . . ? C208 O24B Ga7B 126.1(4) . . ? C1B N1B Ga2B 116.2(3) . . ? C7B N2B N3B 114.7(4) . . ? C7B N2B Ga2B 131.4(4) . . ? N3B N2B Ga2B 113.7(3) . . ? C8B N3B N2B 110.5(4) . . ? C8B N3B Ga1B 139.6(4) . . ? N2B N3B Ga1B 109.7(3) . . ? C14B N4B Ga2B 119.7(3) . . ? C20B N5B N6B 113.2(4) . . ? C20B N5B Ga2B 133.2(4) . . ? N6B N5B Ga2B 113.3(3) . . ? C21B N6B N5B 110.7(4) . . ? C21B N6B Ga3B 138.4(3) . . ? N5B N6B Ga3B 110.0(3) . . ? C27B N7B Ga4B 116.8(3) . . ? C33B N8B N9B 113.7(4) . . ? C33B N8B Ga4B 132.5(4) . . ? N9B N8B Ga4B 112.6(3) . . ? C34B N9B N8B 111.6(4) . . ? C34B N9B Ga3B 138.1(4) . . ? N8B N9B Ga3B 109.7(3) . . ? C40B N10B Ga4B 117.0(4) . . ? C46B N11B N12B 113.9(4) . . ? C46B N11B Ga4B 132.1(4) . . ? N12B N11B Ga4B 114.0(3) . . ? C47B N12B N11B 110.9(4) . . ? C47B N12B Ga5B 137.9(4) . . ? N11B N12B Ga5B 110.6(3) . . ? C53B N13B Ga6B 117.4(3) . . ? C59B N14B N15B 113.1(4) . . ? C59B N14B Ga6B 132.5(4) . . ? N15B N14B Ga6B 113.9(3) . . ? C60B N15B N14B 109.7(4) . . ? C60B N15B Ga5B 140.7(4) . . ? N14B N15B Ga5B 109.5(3) . . ? C66B N16B Ga6B 119.0(3) . . ? C72B N17B N18B 114.1(4) . . ? C72B N17B Ga6B 133.0(4) . . ? N18B N17B Ga6B 112.9(3) . . ? C73B N18B N17B 111.0(4) . . ? C73B N18B Ga7B 137.7(3) . . ? N17B N18B Ga7B 109.9(3) . . ? C79B N19B Ga8B 120.3(3) . . ? C85B N20B N21B 113.8(4) . . ? C85B N20B Ga8B 132.7(4) . . ? N21B N20B Ga8B 113.2(3) . . ? C86B N21B N20B 111.2(4) . . ? C86B N21B Ga7B 138.7(4) . . ? N20B N21B Ga7B 109.6(3) . . ? C92B N22B Ga8B 116.5(3) . . ? C98B N23B N24B 113.8(4) . . ? C98B N23B Ga8B 132.5(4) . . ? N24B N23B Ga8B 113.6(3) . . ? C99B N24B N23B 110.7(4) . . ? C99B N24B Ga1B 138.6(4) . . ? N23B N24B Ga1B 109.8(3) . . ? C2B C1B C6B 121.2(5) . . ? C2B C1B N1B 119.0(5) . . ? C6B C1B N1B 119.6(5) . . ? C3B C2B C1B 120.3(6) . . ? C2B C3B C4B 119.7(5) . . ? C3B C4B C5B 119.8(5) . . ? C6B C5B C4B 121.1(6) . . ? C5B C6B C1B 117.8(5) . . ? C5B C6B C7B 117.9(5) . . ? C1B C6B C7B 124.1(5) . . ? O1B C7B N2B 120.0(5) . . ? O1B C7B C6B 119.0(4) . . ? N2B C7B C6B 120.7(5) . . ? O2B C8B N3B 122.1(5) . . ? O2B C8B C9B 118.6(5) . . ? N3B C8B C9B 119.3(5) . . ? C8B C9B C13B 114.1(5) . . ? C8B C9B C10B 112.4(5) . . ? C13B C9B C10B 103.7(5) . . ? C11B C10B C9B 104.8(6) . . ? C12B C11B C10B 106.3(7) . . ? C11B C12B C13B 109.0(6) . . ? C9B C13B C12B 103.5(6) . . ? C19B C14B C15B 119.1(5) . . ? C19B C14B N4B 118.8(5) . . ? C15B C14B N4B 122.0(5) . . ? C14B C15B C16B 119.5(5) . . ? C14B C15B C20B 124.2(5) . . ? C16B C15B C20B 116.3(5) . . ? C17B C16B C15B 120.8(5) . . ? C16B C17B C18B 119.8(5) . . ? C17B C18B C19B 120.2(5) . . ? C18B C19B C14B 120.6(5) . . ? O3B C20B N5B 122.1(5) . . ? O3B C20B C15B 117.3(5) . . ? N5B C20B C15B 120.4(5) . . ? O4B C21B N6B 122.7(5) . . ? O4B C21B C22B 118.4(5) . . ? N6B C21B C22B 118.8(5) . . ? C21B C22B C23B 114.0(5) . . ? C21B C22B C26B 112.0(4) . . ? C23B C22B C26B 103.0(5) . . ? C22B C23B C24B 103.3(6) . . ? C25B C24B C23B 107.5(5) . . ? C24B C25B C26B 106.9(6) . . ? C25B C26B C22B 104.4(5) . . ? C32B C27B C28B 120.6(6) . . ? C32B C27B N7B 119.4(5) . . ? C28B C27B N7B 120.0(5) . . ? C29B C28B C27B 118.5(5) . . ? C29B C28B C33B 117.5(5) . . ? C27B C28B C33B 123.9(5) . . ? C30B C29B C28B 121.0(6) . . ? C29B C30B C31B 119.7(7) . . ? C30B C31B C32B 120.7(6) . . ? C27B C32B C31B 119.4(6) . . ? O5B C33B N8B 122.4(5) . . ? O5B C33B C28B 117.1(5) . . ? N8B C33B C28B 120.3(5) . . ? O6B C34B N9B 121.7(5) . . ? O6B C34B C35B 118.2(5) . . ? N9B C34B C35B 119.9(5) . . ? C34B C35B C36B 112.4(6) . . ? C34B C35B C39B 115.9(6) . . ? C36B C35B C39B 102.2(6) . . ? C37B C36B C35B 108.6(7) . . ? C38B C37B C36B 105.9(7) . . ? C37B C38B C39B 107.5(7) . . ? C38B C39B C35B 103.1(7) . . ? C45B C40B C41B 120.4(6) . . ? C45B C40B N10B 118.7(5) . . ? C41B C40B N10B 120.9(5) . . ? C40B C41B C42B 118.3(5) . . ? C40B C41B C46B 125.1(5) . . ? C42B C41B C46B 116.5(5) . . ? C43B C42B C41B 120.9(6) . . ? C44B C43B C42B 120.1(6) . . ? C43B C44B C45B 120.4(6) . . ? C40B C45B C44B 119.7(6) . . ? O7B C46B N11B 120.4(5) . . ? O7B C46B C41B 119.8(5) . . ? N11B C46B C41B 119.6(5) . . ? O8B C47B N12B 121.2(5) . . ? O8B C47B C48B 119.1(5) . . ? N12B C47B C48B 119.7(5) . . ? C47B C48B C49B 114.6(5) . . ? C47B C48B C52B 112.4(4) . . ? C49B C48B C52B 102.3(4) . . ? C48B C49B C50B 106.1(5) . . ? C49B C50B C51B 106.0(5) . . ? C50B C51B C52B 105.9(5) . . ? C48B C52B C51B 104.5(5) . . ? C58B C53B C54B 119.3(5) . . ? C58B C53B N13B 119.8(5) . . ? C54B C53B N13B 120.9(5) . . ? C55B C54B C53B 119.6(5) . . ? C55B C54B C59B 116.3(5) . . ? C53B C54B C59B 123.9(5) . . ? C54B C55B C56B 119.4(6) . . ? C57B C56B C55B 119.7(6) . . ? C58B C57B C56B 121.0(6) . . ? C57B C58B C53B 120.9(6) . . ? O9B C59B N14B 121.9(5) . . ? O9B C59B C54B 119.0(5) . . ? N14B C59B C54B 118.9(5) . . ? O10B C60B N15B 123.1(5) . . ? O10B C60B C61B 118.1(4) . . ? N15B C60B C61B 118.8(5) . . ? C60B C61B C62B 112.6(5) . . ? C60B C61B C65B 114.2(5) . . ? C62B C61B C65B 102.9(5) . . ? C61B C62B C63B 103.4(5) . . ? C64B C63B C62B 105.1(5) . . ? C65B C64B C63B 108.5(5) . . ? C64B C65B C61B 104.4(5) . . ? C67B C66B C71B 119.9(5) . . ? C67B C66B N16B 118.9(5) . . ? C71B C66B N16B 121.1(5) . . ? C66B C67B C68B 120.9(5) . . ? C69B C68B C67B 119.6(5) . . ? C68B C69B C70B 120.4(5) . . ? C69B C70B C71B 121.3(5) . . ? C66B C71B C70B 117.9(5) . . ? C66B C71B C72B 124.9(5) . . ? C70B C71B C72B 117.1(5) . . ? O11B C72B N17B 121.1(5) . . ? O11B C72B C71B 117.9(5) . . ? N17B C72B C71B 120.7(5) . . ? O12B C73B N18B 122.0(5) . . ? O12B C73B C74B 118.3(5) . . ? N18B C73B C74B 119.6(5) . . ? C73B C74B C78B 113.4(5) . . ? C73B C74B C75B 113.3(5) . . ? C78B C74B C75B 102.6(5) . . ? C76B C75B C74B 102.9(5) . . ? C77B C76B C75B 108.0(6) . . ? C76B C77B C78B 106.7(6) . . ? C77B C78B C74B 103.1(6) . . ? C80B C79B C84B 119.6(5) . . ? C80B C79B N19B 122.1(5) . . ? C84B C79B N19B 118.1(5) . . ? C79B C80B C81B 118.0(5) . . ? C79B C80B C85B 124.8(5) . . ? C81B C80B C85B 117.1(5) . . ? C82B C81B C80B 121.7(6) . . ? C81B C82B C83B 120.1(6) . . ? C82B C83B C84B 119.7(6) . . ? C83B C84B C79B 120.8(6) . . ? O13B C85B N20B 121.7(5) . . ? O13B C85B C80B 117.6(5) . . ? N20B C85B C80B 120.6(5) . . ? O14B C86B N21B 121.9(5) . . ? O14B C86B C87B 118.3(5) . . ? N21B C86B C87B 119.8(5) . . ? C86B C87B C91B 113.8(5) . . ? C86B C87B C88B 113.4(5) . . ? C91B C87B C88B 103.4(5) . . ? C87B C88B C89B 101.9(6) . . ? C90B C89B C88B 105.4(6) . . ? C89B C90B C91B 108.1(6) . . ? C87B C91B C90B 104.1(5) . . ? C93B C92B C97B 120.7(5) . . ? C93B C92B N22B 120.2(5) . . ? C97B C92B N22B 119.1(5) . . ? C92B C93B C94B 117.0(6) . . ? C92B C93B C98B 124.6(5) . . ? C94B C93B C98B 118.2(6) . . ? C95B C94B C93B 121.6(7) . . ? C94B C95B C96B 120.9(7) . . ? C95B C96B C97B 119.4(7) . . ? C96B C97B C92B 120.2(7) . . ? O15B C98B N23B 122.5(5) . . ? O15B C98B C93B 118.2(5) . . ? N23B C98B C93B 119.0(5) . . ? O16B C99B N24B 121.3(5) . . ? O16B C99B C200 117.5(4) . . ? N24B C99B C200 121.1(5) . . ? C99B C200 C201 113.3(5) . . ? C99B C200 C204 112.2(5) . . ? C201 C200 C204 102.9(5) . . ? C200 C201 C202 103.2(5) . . ? C203 C202 C201 106.4(5) . . ? C204 C203 C202 106.1(5) . . ? C203 C204 C200 105.5(5) . . ? O1C Ga1C O15C 178.45(16) . . ? O1C Ga1C O17C 86.09(17) . . ? O15C Ga1C O17C 92.42(17) . . ? O1C Ga1C O18C 93.00(17) . . ? O15C Ga1C O18C 86.44(16) . . ? O17C Ga1C O18C 85.42(16) . . ? O1C Ga1C N3C 79.42(16) . . ? O15C Ga1C N3C 102.01(17) . . ? O17C Ga1C N3C 164.27(17) . . ? O18C Ga1C N3C 89.23(17) . . ? O1C Ga1C N24C 100.68(16) . . ? O15C Ga1C N24C 79.78(15) . . ? O17C Ga1C N24C 91.64(16) . . ? O18C Ga1C N24C 165.78(17) . . ? N3C Ga1C N24C 97.00(17) . . ? O4C Ga2C O2C 99.05(17) . . ? O4C Ga2C N2C 96.84(17) . . ? O2C Ga2C N2C 77.89(17) . . ? O4C Ga2C N5C 78.47(18) . . ? O2C Ga2C N5C 94.72(18) . . ? N2C Ga2C N5C 170.63(18) . . ? O4C Ga2C N4C 162.36(19) . . ? O2C Ga2C N4C 89.18(18) . . ? N2C Ga2C N4C 100.15(19) . . ? N5C Ga2C N4C 85.4(2) . . ? O4C Ga2C N1C 88.42(18) . . ? O2C Ga2C N1C 162.98(19) . . ? N2C Ga2C N1C 86.09(19) . . ? N5C Ga2C N1C 101.8(2) . . ? N4C Ga2C N1C 88.02(19) . . ? O5C Ga3C O3C 178.2(2) . . ? O5C Ga3C O19C 87.0(2) . . ? O3C Ga3C O19C 91.8(2) . . ? O5C Ga3C O20C 90.4(2) . . ? O3C Ga3C O20C 88.1(2) . . ? O19C Ga3C O20C 86.8(2) . . ? O5C Ga3C N9C 79.7(2) . . ? O3C Ga3C N9C 101.3(2) . . ? O19C Ga3C N9C 166.2(2) . . ? O20C Ga3C N9C 89.4(2) . . ? O5C Ga3C N6C 101.8(2) . . ? O3C Ga3C N6C 79.57(19) . . ? O19C Ga3C N6C 89.6(2) . . ? O20C Ga3C N6C 167.0(2) . . ? N9C Ga3C N6C 96.95(19) . . ? O8C Ga4C O6C 101.31(17) . . ? O8C Ga4C N8C 97.60(18) . . ? O6C Ga4C N8C 78.66(19) . . ? O8C Ga4C N11C 78.26(18) . . ? O6C Ga4C N11C 96.14(19) . . ? N8C Ga4C N11C 172.69(19) . . ? O8C Ga4C N10C 160.43(18) . . ? O6C Ga4C N10C 88.49(19) . . ? N8C Ga4C N10C 100.9(2) . . ? N11C Ga4C N10C 83.9(2) . . ? O8C Ga4C N7C 87.31(19) . . ? O6C Ga4C N7C 162.4(2) . . ? N8C Ga4C N7C 85.0(2) . . ? N11C Ga4C N7C 100.7(2) . . ? N10C Ga4C N7C 88.1(2) . . ? O9C Ga5C O7C 177.98(17) . . ? O9C Ga5C O21C 86.6(2) . . ? O7C Ga5C O21C 92.6(2) . . ? O9C Ga5C O22C 92.72(19) . . ? O7C Ga5C O22C 85.38(19) . . ? O21C Ga5C O22C 85.28(18) . . ? O9C Ga5C N15C 79.39(18) . . ? O7C Ga5C N15C 101.26(19) . . ? O21C Ga5C N15C 164.7(2) . . ? O22C Ga5C N15C 89.22(18) . . ? O9C Ga5C N12C 102.01(19) . . ? O7C Ga5C N12C 79.82(19) . . ? O21C Ga5C N12C 90.21(19) . . ? O22C Ga5C N12C 164.3(2) . . ? N15C Ga5C N12C 98.67(18) . . ? O10C Ga6C O12C 99.00(16) . . ? O10C Ga6C N17C 98.33(16) . . ? O12C Ga6C N17C 78.05(15) . . ? O10C Ga6C N14C 78.62(17) . . ? O12C Ga6C N14C 93.56(16) . . ? N17C Ga6C N14C 170.60(17) . . ? O10C Ga6C N16C 87.54(18) . . ? O12C Ga6C N16C 164.31(17) . . ? N17C Ga6C N16C 86.93(17) . . ? N14C Ga6C N16C 101.74(18) . . ? O10C Ga6C N13C 161.33(17) . . ? O12C Ga6C N13C 90.31(16) . . ? N17C Ga6C N13C 99.42(18) . . ? N14C Ga6C N13C 84.71(19) . . ? N16C Ga6C N13C 87.68(18) . . ? O13C Ga7C O11C 175.16(16) . . ? O13C Ga7C O24C 89.84(17) . . ? O11C Ga7C O24C 86.26(16) . . ? O13C Ga7C O23C 86.36(15) . . ? O11C Ga7C O23C 90.57(16) . . ? O24C Ga7C O23C 87.04(17) . . ? O13C Ga7C N18C 104.67(16) . . ? O11C Ga7C N18C 79.02(15) . . ? O24C Ga7C N18C 164.88(16) . . ? O23C Ga7C N18C 89.65(16) . . ? O13C Ga7C N21C 79.01(15) . . ? O11C Ga7C N21C 103.95(15) . . ? O24C Ga7C N21C 91.81(17) . . ? O23C Ga7C N21C 165.33(15) . . ? N18C Ga7C N21C 95.05(16) . . ? O16C Ga8C O14C 102.41(14) . . ? O16C Ga8C N23C 78.16(15) . . ? O14C Ga8C N23C 93.20(15) . . ? O16C Ga8C N20C 99.77(15) . . ? O14C Ga8C N20C 77.51(15) . . ? N23C Ga8C N20C 169.90(16) . . ? O16C Ga8C N22C 157.67(15) . . ? O14C Ga8C N22C 91.28(15) . . ? N23C Ga8C N22C 83.59(17) . . ? N20C Ga8C N22C 100.38(17) . . ? O16C Ga8C N19C 87.94(16) . . ? O14C Ga8C N19C 159.95(16) . . ? N23C Ga8C N19C 105.82(16) . . ? N20C Ga8C N19C 83.88(16) . . ? N22C Ga8C N19C 84.73(16) . . ? C7C O1C Ga1C 114.9(3) . . ? C8C O2C Ga2C 114.2(3) . . ? C20C O3C Ga3C 114.2(4) . . ? C21C O4C Ga2C 114.7(4) . . ? C33C O5C Ga3C 115.3(4) . . ? C34C O6C Ga4C 113.8(4) . . ? C46C O7C Ga5C 115.0(4) . . ? C47C O8C Ga4C 113.6(4) . . ? C59C O9C Ga5C 115.3(4) . . ? C60C O10C Ga6C 114.3(4) . . ? C72C O11C Ga7C 115.0(3) . . ? C73C O12C Ga6C 113.9(3) . . ? C85C O13C Ga7C 114.9(3) . . ? C86C O14C Ga8C 114.2(3) . . ? C98C O15C Ga1C 115.0(3) . . ? C99C O16C Ga8C 114.4(3) . . ? C305 O18C Ga1C 126.3(4) . . ? C306 O19C Ga3C 124.4(7) . . ? C307 O20C Ga3C 128.3(6) . . ? C308 O22C Ga5C 123.2(4) . . ? C309 O23C Ga7C 125.4(4) . . ? C310 O24C Ga7C 125.6(5) . . ? C1C N1C Ga2C 117.0(4) . . ? C7C N2C N3C 112.1(5) . . ? C7C N2C Ga2C 133.1(4) . . ? N3C N2C Ga2C 114.7(3) . . ? C8C N3C N2C 110.1(4) . . ? C8C N3C Ga1C 138.1(4) . . ? N2C N3C Ga1C 110.9(3) . . ? C14C N4C Ga2C 118.9(4) . . ? C20C N5C N6C 113.1(5) . . ? C20C N5C Ga2C 133.4(5) . . ? N6C N5C Ga2C 113.3(3) . . ? C21C N6C N5C 110.6(5) . . ? C21C N6C Ga3C 139.2(4) . . ? N5C N6C Ga3C 109.5(3) . . ? C27C N7C Ga4C 118.7(4) . . ? C33C N8C N9C 113.5(5) . . ? C33C N8C Ga4C 132.7(5) . . ? N9C N8C Ga4C 113.9(4) . . ? C34C N9C N8C 110.1(5) . . ? C34C N9C Ga3C 138.7(4) . . ? N8C N9C Ga3C 110.2(4) . . ? C40C N10C Ga4C 118.0(4) . . ? C46C N11C N12C 114.1(5) . . ? C46C N11C Ga4C 132.2(5) . . ? N12C N11C Ga4C 113.5(3) . . ? C47C N12C N11C 110.4(5) . . ? C47C N12C Ga5C 139.9(5) . . ? N11C N12C Ga5C 109.4(3) . . ? C53C N13C Ga6C 117.2(4) . . ? C59C N14C N15C 113.4(5) . . ? C59C N14C Ga6C 131.8(4) . . ? N15C N14C Ga6C 114.0(3) . . ? C60C N15C N14C 110.7(4) . . ? C60C N15C Ga5C 138.0(4) . . ? N14C N15C Ga5C 110.5(3) . . ? C66C N16C Ga6C 120.8(3) . . ? C72C N17C N18C 113.6(4) . . ? C72C N17C Ga6C 132.6(3) . . ? N18C N17C Ga6C 113.6(3) . . ? C73C N18C N17C 111.0(4) . . ? C73C N18C Ga7C 137.4(3) . . ? N17C N18C Ga7C 110.6(3) . . ? C79C N19C Ga8C 117.4(3) . . ? C85C N20C N21C 113.0(4) . . ? C85C N20C Ga8C 133.2(3) . . ? N21C N20C Ga8C 113.8(3) . . ? C86C N21C N20C 110.0(4) . . ? C86C N21C Ga7C 138.5(3) . . ? N20C N21C Ga7C 110.9(3) . . ? C92C N22C Ga8C 115.8(3) . . ? C98C N23C N24C 114.2(4) . . ? C98C N23C Ga8C 131.5(4) . . ? N24C N23C Ga8C 114.0(3) . . ? C99C N24C N23C 109.9(4) . . ? C99C N24C Ga1C 141.2(4) . . ? N23C N24C Ga1C 108.8(3) . . ? C2C C1C C6C 120.2(6) . . ? C2C C1C N1C 120.9(5) . . ? C6C C1C N1C 118.9(6) . . ? C1C C2C C3C 119.0(6) . . ? C1C C2C C7C 124.9(5) . . ? C3C C2C C7C 115.8(6) . . ? C4C C3C C2C 120.8(7) . . ? C3C C4C C5C 119.7(6) . . ? C6C C5C C4C 119.7(6) . . ? C5C C6C C1C 120.4(7) . . ? O1C C7C N2C 122.5(5) . . ? O1C C7C C2C 118.4(5) . . ? N2C C7C C2C 118.7(5) . . ? O2C C8C N3C 121.6(5) . . ? O2C C8C C9C 118.8(5) . . ? N3C C8C C9C 119.6(5) . . ? C8C C9C C10C 112.7(5) . . ? C8C C9C C13C 113.7(5) . . ? C10C C9C C13C 104.4(5) . . ? C9C C10C C11C 102.2(6) . . ? C12C C11C C10C 107.9(8) . . ? C13C C12C C11C 103.5(8) . . ? C12C C13C C9C 104.3(6) . . ? C15C C14C C19C 121.2(6) . . ? C15C C14C N4C 120.6(6) . . ? C19C C14C N4C 118.1(6) . . ? C14C C15C C16C 117.4(7) . . ? C14C C15C C20C 125.7(6) . . ? C16C C15C C20C 116.9(6) . . ? C17C C16C C15C 121.8(7) . . ? C16C C17C C18C 120.0(7) . . ? C17C C18C C19C 120.6(7) . . ? C18C C19C C14C 119.0(7) . . ? O3C C20C N5C 123.3(6) . . ? O3C C20C C15C 117.7(6) . . ? N5C C20C C15C 118.7(6) . . ? O4C C21C N6C 121.8(5) . . ? O4C C21C C22C 118.2(5) . . ? N6C C21C C22C 120.0(5) . . ? C21C C22C C23C 113.0(5) . . ? C21C C22C C26C 113.1(5) . . ? C23C C22C C26C 102.4(5) . . ? C22C C23C C24C 104.8(5) . . ? C23C C24C C25C 105.7(5) . . ? C26C C25C C24C 105.8(5) . . ? C25C C26C C22C 104.7(6) . . ? C28C C27C C32C 120.8(6) . . ? C28C C27C N7C 120.0(6) . . ? C32C C27C N7C 119.3(6) . . ? C27C C28C C29C 117.2(6) . . ? C27C C28C C33C 125.4(6) . . ? C29C C28C C33C 117.3(6) . . ? C30C C29C C28C 121.8(6) . . ? C31C C30C C29C 119.5(6) . . ? C30C C31C C32C 120.1(7) . . ? C27C C32C C31C 120.5(7) . . ? O5C C33C N8C 121.3(6) . . ? O5C C33C C28C 118.6(6) . . ? N8C C33C C28C 119.7(6) . . ? O6C C34C N9C 121.6(6) . . ? O6C C34C C35C 119.9(6) . . ? N9C C34C C35C 118.4(6) . . ? C34C C35C C39C 113.4(8) . . ? C34C C35C C36C 108.3(7) . . ? C39C C35C C36C 102.7(11) . . ? C37C C36C C35C 102.7(12) . . ? C38C C37C C36C 108.9(13) . . ? C37C C38C C39C 107.3(12) . . ? C35C C39C C38C 101.2(12) . . ? C45C C40C C41C 120.4(7) . . ? C45C C40C N10C 119.8(6) . . ? C41C C40C N10C 119.8(6) . . ? C40C C41C C42C 116.2(7) . . ? C40C C41C C46C 124.6(6) . . ? C42C C41C C46C 119.0(7) . . ? C43C C42C C41C 123.1(8) . . ? C42C C43C C44C 119.3(8) . . ? C43C C44C C45C 120.3(8) . . ? C44C C45C C40C 120.5(8) . . ? O7C C46C N11C 121.1(6) . . ? O7C C46C C41C 118.5(6) . . ? N11C C46C C41C 120.3(6) . . ? O8C C47C N12C 121.9(6) . . ? O8C C47C C48C 119.0(5) . . ? N12C C47C C48C 119.1(6) . . ? C47C C48C C52C 113.7(5) . . ? C47C C48C C49C 111.0(6) . . ? C52C C48C C49C 102.0(5) . . ? C50C C49C C48C 104.9(6) . . ? C49C C50C C51C 105.9(7) . . ? C50C C51C C52C 108.5(6) . . ? C51C C52C C48C 102.4(6) . . ? C58C C53C C54C 119.9(6) . . ? C58C C53C N13C 119.9(6) . . ? C54C C53C N13C 120.2(5) . . ? C53C C54C C55C 118.4(6) . . ? C53C C54C C59C 124.4(5) . . ? C55C C54C C59C 117.0(6) . . ? C56C C55C C54C 120.8(7) . . ? C57C C56C C55C 120.5(6) . . ? C56C C57C C58C 119.6(7) . . ? C53C C58C C57C 120.7(7) . . ? O9C C59C N14C 121.1(6) . . ? O9C C59C C54C 118.5(5) . . ? N14C C59C C54C 120.1(5) . . ? O10C C60C N15C 121.6(5) . . ? O10C C60C C61C 118.1(5) . . ? N15C C60C C61C 120.3(5) . . ? C60C C61C C65C 114.1(5) . . ? C60C C61C C62C 113.4(5) . . ? C65C C61C C62C 102.3(5) . . ? C63C C62C C61C 103.8(5) . . ? C62C C63C C64C 106.6(6) . . ? C65C C64C C63C 106.4(5) . . ? C64C C65C C61C 106.1(6) . . ? C67C C66C C71C 118.5(6) . . ? C67C C66C N16C 122.3(5) . . ? C71C C66C N16C 119.0(5) . . ? C66C C67C C68C 119.2(5) . . ? C66C C67C C72C 124.9(5) . . ? C68C C67C C72C 115.9(5) . . ? C69C C68C C67C 119.9(6) . . ? C70C C69C C68C 120.9(7) . . ? C71C C70C C69C 119.3(7) . . ? C70C C71C C66C 122.2(7) . . ? O11C C72C N17C 121.4(4) . . ? O11C C72C C67C 117.8(5) . . ? N17C C72C C67C 120.7(5) . . ? O12C C73C N18C 122.0(4) . . ? O12C C73C C74C 118.5(5) . . ? N18C C73C C74C 119.5(5) . . ? C73C C74C C75C 113.3(4) . . ? C73C C74C C78C 113.1(5) . . ? C75C C74C C78C 102.9(4) . . ? C74C C75C C76C 103.9(5) . . ? C77C C76C C75C 105.6(5) . . ? C78C C77C C76C 107.0(5) . . ? C77C C78C C74C 103.5(5) . . ? C84C C79C C80C 120.4(5) . . ? C84C C79C N19C 119.9(4) . . ? C80C C79C N19C 119.7(4) . . ? C79C C80C C81C 118.5(4) . . ? C79C C80C C85C 124.7(4) . . ? C81C C80C C85C 116.6(4) . . ? C82C C81C C80C 120.6(5) . . ? C81C C82C C83C 119.7(5) . . ? C84C C83C C82C 120.2(5) . . ? C79C C84C C83C 120.7(5) . . ? O13C C85C N20C 122.1(4) . . ? O13C C85C C80C 118.5(4) . . ? N20C C85C C80C 119.2(4) . . ? O14C C86C N21C 122.1(4) . . ? O14C C86C C87C 118.8(4) . . ? N21C C86C C87C 119.1(4) . . ? C86C C87C C91C 114.1(5) . . ? C86C C87C C88C 112.0(4) . . ? C91C C87C C88C 102.8(5) . . ? C89C C88C C87C 104.3(5) . . ? C88C C89C C90C 106.0(5) . . ? C91C C90C C89C 105.8(4) . . ? C87C C91C C90C 103.6(5) . . ? C93C C92C C97C 120.2(5) . . ? C93C C92C N22C 120.4(5) . . ? C97C C92C N22C 119.3(5) . . ? C92C C93C C94C 119.5(5) . . ? C92C C93C C98C 123.8(5) . . ? C94C C93C C98C 116.5(5) . . ? C95C C94C C93C 119.7(5) . . ? C96C C95C C94C 120.5(5) . . ? C95C C96C C97C 120.2(5) . . ? C96C C97C C92C 119.8(5) . . ? O15C C98C N23C 121.4(5) . . ? O15C C98C C93C 119.0(4) . . ? N23C C98C C93C 119.4(4) . . ? O16C C99C N24C 122.4(5) . . ? O16C C99C C300 118.3(4) . . ? N24C C99C C300 119.3(5) . . ? C99C C300 C304 114.1(4) . . ? C99C C300 C301 112.5(5) . . ? C304 C300 C301 102.2(4) . . ? C302 C301 C300 105.6(5) . . ? C301 C302 C303 106.2(5) . . ? C304 C303 C302 106.6(5) . . ? C300 C304 C303 104.7(5) . . ? O1D Ga1D O1D 173.2(2) . 2_655 ? O1D Ga1D O9D 92.01(17) . . ? O1D Ga1D O9D 82.86(16) 2_655 . ? O1D Ga1D O9D 82.85(16) . 2_655 ? O1D Ga1D O9D 92.00(17) 2_655 2_655 ? O9D Ga1D O9D 81.8(2) . 2_655 ? O1D Ga1D N3D 79.52(16) . . ? O1D Ga1D N3D 105.37(17) 2_655 . ? O9D Ga1D N3D 96.26(17) . . ? O9D Ga1D N3D 162.20(17) 2_655 . ? O1D Ga1D N3D 105.37(17) . 2_655 ? O1D Ga1D N3D 79.51(16) 2_655 2_655 ? O9D Ga1D N3D 162.19(17) . 2_655 ? O9D Ga1D N3D 96.25(17) 2_655 2_655 ? N3D Ga1D N3D 90.8(2) . 2_655 ? O4D Ga2D O2D 100.11(17) . . ? O4D Ga2D N2D 100.15(16) . . ? O2D Ga2D N2D 79.01(16) . . ? O4D Ga2D N5D 78.43(16) . . ? O2D Ga2D N5D 93.12(16) . . ? N2D Ga2D N5D 171.68(17) . . ? O4D Ga2D N1D 87.35(17) . . ? O2D Ga2D N1D 166.05(16) . . ? N2D Ga2D N1D 88.13(17) . . ? N5D Ga2D N1D 99.95(16) . . ? O4D Ga2D N4D 160.84(16) . . ? O2D Ga2D N4D 88.94(16) . . ? N2D Ga2D N4D 98.13(17) . . ? N5D Ga2D N4D 84.28(17) . . ? N1D Ga2D N4D 87.56(16) . . ? O5D Ga3D O3D 178.24(15) . . ? O5D Ga3D O12D 82.91(16) . . ? O3D Ga3D O12D 95.33(16) . . ? O5D Ga3D O13D 96.42(15) . . ? O3D Ga3D O13D 83.53(15) . . ? O12D Ga3D O13D 84.10(15) . . ? O5D Ga3D N9D 79.49(15) . . ? O3D Ga3D N9D 102.27(15) . . ? O12D Ga3D N9D 160.29(17) . . ? O13D Ga3D N9D 89.08(15) . . ? O5D Ga3D N6D 100.69(16) . . ? O3D Ga3D N6D 79.15(15) . . ? O12D Ga3D N6D 91.26(16) . . ? O13D Ga3D N6D 161.58(16) . . ? N9D Ga3D N6D 100.64(16) . . ? O8D Ga4D O6D 101.50(15) . . ? O8D Ga4D N8D 95.22(16) . . ? O6D Ga4D N8D 78.52(16) . . ? O8D Ga4D N11D 78.39(16) . . ? O6D Ga4D N11D 96.55(16) . . ? N8D Ga4D N11D 171.11(17) . . ? O8D Ga4D N10D 162.41(17) . . ? O6D Ga4D N10D 87.32(17) . . ? N8D Ga4D N10D 101.49(17) . . ? N11D Ga4D N10D 85.55(18) . . ? O8D Ga4D N7D 89.63(17) . . ? O6D Ga4D N7D 159.98(16) . . ? N8D Ga4D N7D 83.99(17) . . ? N11D Ga4D N7D 102.00(17) . . ? N10D Ga4D N7D 86.70(18) . . ? O7D Ga5D O7D 177.0(2) . 2_655 ? O7D Ga5D O14D 93.32(16) . . ? O7D Ga5D O14D 84.41(16) 2_655 . ? O7D Ga5D O14D 84.41(16) . 2_655 ? O7D Ga5D O14D 93.32(16) 2_655 2_655 ? O14D Ga5D O14D 84.2(3) . 2_655 ? O7D Ga5D N12D 102.31(16) . 2_655 ? O7D Ga5D N12D 79.73(15) 2_655 2_655 ? O14D Ga5D N12D 163.09(16) . 2_655 ? O14D Ga5D N12D 90.88(18) 2_655 2_655 ? O7D Ga5D N12D 79.73(15) . . ? O7D Ga5D N12D 102.31(16) 2_655 . ? O14D Ga5D N12D 90.87(18) . . ? O14D Ga5D N12D 163.09(16) 2_655 . ? N12D Ga5D N12D 98.2(2) 2_655 . ? C7D O1D Ga1D 115.3(3) . . ? C8D O2D Ga2D 113.5(3) . . ? C20D O3D Ga3D 115.3(3) . . ? C21D O4D Ga2D 113.9(3) . . ? C33D O5D Ga3D 115.8(3) . . ? C34D O6D Ga4D 114.0(3) . . ? C46D O7D Ga5D 114.7(3) . . ? C47D O8D Ga4D 114.1(3) . . ? N13D O9D Ga1D 130.0(4) . . ? C53D O12D Ga3D 119.7(4) . . ? C54D O13D Ga3D 120.1(4) . . ? C55D O14D Ga5D 125.8(5) . . ? C1D N1D Ga2D 120.3(3) . . ? C7D N2D N3D 113.8(4) . . ? C7D N2D Ga2D 132.9(4) . . ? N3D N2D Ga2D 113.2(3) . . ? C8D N3D N2D 111.5(4) . . ? C8D N3D Ga1D 138.0(4) . . ? N2D N3D Ga1D 110.3(3) . . ? C14D N4D Ga2D 116.7(3) . . ? C20D N5D N6D 114.1(4) . . ? C20D N5D Ga2D 131.9(4) . . ? N6D N5D Ga2D 113.5(3) . . ? C21D N6D N5D 111.1(4) . . ? C21D N6D Ga3D 138.1(4) . . ? N5D N6D Ga3D 110.0(3) . . ? C27D N7D Ga4D 116.4(3) . . ? C33D N8D N9D 114.1(4) . . ? C33D N8D Ga4D 131.9(4) . . ? N9D N8D Ga4D 113.4(3) . . ? C34D N9D N8D 110.8(4) . . ? C34D N9D Ga3D 138.5(4) . . ? N8D N9D Ga3D 109.8(3) . . ? C40D N10D Ga4D 118.1(3) . . ? C46D N11D N12D 113.7(4) . . ? C46D N11D Ga4D 132.7(3) . . ? N12D N11D Ga4D 113.3(3) . . ? C47D N12D N11D 111.5(4) . . ? C47D N12D Ga5D 138.4(3) . . ? N11D N12D Ga5D 109.5(3) . . ? O10D N13D O9D 124.8(6) . . ? O10D N13D O11D 118.4(5) . . ? O9D N13D O11D 116.2(5) . . ? C6D C1D C2D 120.5(5) . . ? C6D C1D N1D 117.6(4) . . ? C2D C1D N1D 121.6(5) . . ? C3D C2D C1D 117.9(5) . . ? C3D C2D C7D 116.8(5) . . ? C1D C2D C7D 125.3(5) . . ? C4D C3D C2D 121.0(5) . . ? C3D C4D C5D 120.1(5) . . ? C6D C5D C4D 120.3(5) . . ? C5D C6D C1D 120.1(5) . . ? O1D C7D N2D 121.1(5) . . ? O1D C7D C2D 117.5(5) . . ? N2D C7D C2D 121.3(5) . . ? O2D C8D N3D 121.3(5) . . ? O2D C8D C9D 120.6(5) . . ? N3D C8D C9D 118.0(5) . . ? C713 C9D C8D 118.6(11) . . ? C713 C9D C13D 50.4(14) . . ? C8D C9D C13D 114.4(5) . . ? C713 C9D C10D 50.6(15) . . ? C8D C9D C10D 110.3(7) . . ? C13D C9D C10D 100.1(7) . . ? C713 C9D C710 103.1(17) . . ? C8D C9D C710 100.6(9) . . ? C13D C9D C710 53.7(10) . . ? C10D C9D C710 146.4(9) . . ? C11D C10D C9D 103.2(9) . . ? C12D C11D C10D 104.1(7) . . ? C11D C12D C13D 110.1(8) . . ? C9D C13D C12D 101.3(7) . . ? C711 C710 C9D 100.4(19) . . ? C19D C14D C15D 121.1(5) . . ? C19D C14D N4D 118.7(5) . . ? C15D C14D N4D 120.2(5) . . ? C14D C15D C16D 118.3(5) . . ? C14D C15D C20D 124.5(5) . . ? C16D C15D C20D 117.0(5) . . ? C17D C16D C15D 120.6(6) . . ? C16D C17D C18D 120.3(6) . . ? C19D C18D C17D 119.6(6) . . ? C18D C19D C14D 120.1(6) . . ? O3D C20D N5D 120.8(5) . . ? O3D C20D C15D 118.7(4) . . ? N5D C20D C15D 120.3(5) . . ? O4D C21D N6D 121.1(5) . . ? O4D C21D C22D 118.0(4) . . ? N6D C21D C22D 120.8(5) . . ? C21D C22D C24D 113.4(6) . . ? C21D C22D C23D 111.5(5) . . ? C24D C22D C23D 103.8(5) . . ? C26D C23D C22D 108.1(6) . . ? C22D C24D C25D 102.0(7) . . ? C26D C25D C24D 108.3(7) . . ? C23D C26D C25D 105.8(7) . . ? C32D C27D C28D 120.5(6) . . ? C32D C27D N7D 119.5(5) . . ? C28D C27D N7D 120.0(5) . . ? C29D C28D C27D 118.5(5) . . ? C29D C28D C33D 117.4(5) . . ? C27D C28D C33D 123.9(5) . . ? C30D C29D C28D 120.5(6) . . ? C31D C30D C29D 120.0(6) . . ? C32D C31D C30D 120.3(6) . . ? C31D C32D C27D 120.1(6) . . ? O5D C33D N8D 120.6(5) . . ? O5D C33D C28D 118.2(5) . . ? N8D C33D C28D 120.9(5) . . ? O6D C34D N9D 122.2(5) . . ? O6D C34D C35D 119.1(4) . . ? N9D C34D C35D 118.7(5) . . ? C34D C35D C39D 112.7(4) . . ? C34D C35D C36D 113.3(5) . . ? C39D C35D C36D 102.7(4) . . ? C37D C36D C35D 105.6(5) . . ? C36D C37D C38D 107.1(5) . . ? C37D C38D C39D 105.9(5) . . ? C35D C39D C38D 103.8(4) . . ? C45D C40D C41D 120.1(5) . . ? C45D C40D N10D 118.3(5) . . ? C41D C40D N10D 121.5(5) . . ? C42D C41D C40D 118.4(5) . . ? C42D C41D C46D 116.9(5) . . ? C40D C41D C46D 124.6(5) . . ? C41D C42D C43D 121.3(5) . . ? C42D C43D C44D 119.3(6) . . ? C45D C44D C43D 119.5(5) . . ? C44D C45D C40D 121.3(5) . . ? O7D C46D N11D 121.9(5) . . ? O7D C46D C41D 117.4(5) . . ? N11D C46D C41D 120.5(5) . . ? O8D C47D N12D 121.5(5) . . ? O8D C47D C48D 118.0(5) . . ? N12D C47D C48D 120.5(5) . . ? C47D C48D C52D 113.0(5) . . ? C47D C48D C49D 114.5(4) . . ? C52D C48D C49D 102.4(5) . . ? C48D C49D C50D 104.0(5) . . ? C51D C50D C49D 104.8(5) . . ? C52D C51D C50D 107.3(5) . . ? C51D C52D C48D 105.1(5) . . ? O1N N1N O3N 117.7(8) . . ? O1N N1N O2N 120.4(7) . . ? O3N N1N O2N 121.8(7) . . ? O5N N2N O6N 122.5(5) . . ? O5N N2N O4N 119.5(5) . . ? O6N N2N O4N 118.0(5) . . ? O8N N3N O7N 121.1(5) . . ? O8N N3N O9N 120.1(5) . . ? O7N N3N O9N 118.7(5) . . ? O12N N4N O11N 120.7(4) . . ? O12N N4N O10N 121.1(5) . . ? O11N N4N O10N 118.2(5) . . ? O15N N5N O14N 122.1(7) . . ? O15N N5N O13N 120.9(8) . . ? O14N N5N O13N 116.9(7) . . ? O16N N6N O17N 120.3(5) . . ? O16N N6N O18N 120.3(5) . . ? O17N N6N O18N 119.3(5) . . ? O20N N7N O19N 123.3(5) . . ? O20N N7N O21N 119.9(5) . . ? O19N N7N O21N 116.8(5) . . ? O22N N8N O24N 121.5(4) . . ? O22N N8N O23N 121.3(4) . . ? O24N N8N O23N 117.2(4) . . ? O25N N9N O27N 121.8(7) . . ? O25N N9N O26N 119.9(6) . . ? O27N N9N O26N 118.3(6) . . ? O29N N10N O30N 120.7(8) . . ? O29N N10N O28N 122.1(8) . . ? O30N N10N O28N 117.0(8) . . ? O31N N11N O33N 121.7(4) . . ? O31N N11N O32N 121.0(5) . . ? O33N N11N O32N 117.3(5) . . ? O36N N12N O34N 115(2) . . ? O36N N12N O35N 133(2) . . ? O34N N12N O35N 111.5(15) . . ? O37N N13N O39N 121.5(6) . . ? O37N N13N O38N 120.6(6) . . ? O39N N13N O38N 117.8(6) . . ? O41N N14N O42N 121.7(5) . . ? O41N N14N O40N 118.6(5) . . ? O42N N14N O40N 119.7(5) . . ? O44N N15N O43N 120.5(5) . . ? O44N N15N O45N 119.3(5) . . ? O43N N15N O45N 120.2(5) . . ? O46N N16N O47N 123.3(7) . . ? O46N N16N O48N 117.5(7) . . ? O47N N16N O48N 119.1(6) . . ? O50N N17N O51N 123.6(5) . . ? O50N N17N O49N 118.3(5) . . ? O51N N17N O49N 118.1(5) . . ? O52N N18N O53N 121.1(4) . . ? O52N N18N O54N 119.7(4) . . ? O53N N18N O54N 119.2(4) . . ? O57N N19N O55N 121.1(7) . . ? O57N N19N O56N 120.0(6) . . ? O55N N19N O56N 118.9(6) . . ? O59N N20N O60N 118.4(10) . . ? O59N N20N O58N 117.6(12) . . ? O60N N20N O58N 123.9(10) . . ? O62N N21N O63N 121.1(4) . . ? O62N N21N O61N 120.8(4) . . ? O63N N21N O61N 118.1(4) . . ? O65N N22N O66N 121.7(4) . . ? O65N N22N O64N 120.5(5) . . ? O66N N22N O64N 117.9(5) . . ? O69N N23N O68N 123.7(12) . . ? O69N N23N O67N 112.4(10) . . ? O68N N23N O67N 123.3(9) . . ? O72N N24N O70N 118.1(5) . . ? O72N N24N O71N 121.1(6) . . ? O70N N24N O71N 120.8(5) . . ? O74N N25N O73N 120.9(4) . . ? O74N N25N O75N 119.5(5) . . ? O73N N25N O75N 119.6(5) . . ? O77N N26N O76N 89.2(10) . . ? O81N N27N O80N 105.7(19) . . ? O81N N27N O79N 119(2) . . ? O80N N27N O79N 127.2(15) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.95 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 2.539 _refine_diff_density_min -1.652 _refine_diff_density_rms 0.130