# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_nd019a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C58 H48 Cu2 N8, 2(C18 H12 O6 As)' _chemical_formula_sum 'C94 H72 As2 Cu2 N8 O12' _chemical_formula_weight 1782.52 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0040 0.0020 '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 0.0076 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0133 0.0073 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As -0.1496 2.3280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.2862 1.4771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2(1)' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 16.5080(5) _cell_length_b 17.4618(5) _cell_length_c 28.2773(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.195(2) _cell_angle_gamma 90.00 _cell_volume 8151.1(4) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8467 _cell_measurement_theta_min 2.43 _cell_measurement_theta_max 20.01 _exptl_crystal_description blade _exptl_crystal_colour red _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.453 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3648 _exptl_absorpt_coefficient_mu 1.698 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8485 _exptl_absorpt_correction_T_max 0.9352 _exptl_absorpt_process_details 'Sheldrick, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_source synchrotron _diffrn_radiation_monochromator 'channel-cut Si-<111> crystal' _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method 'combination of \w and \f-scans ' _diffrn_detector_area_resol_mean 83.33 _diffrn_reflns_number 98832 _diffrn_reflns_av_R_equivalents 0.0936 _diffrn_reflns_av_unetI/netI 0.1416 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 0.79 _diffrn_reflns_theta_max 27.24 _reflns_number_total 27567 _reflns_number_gt 14011 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX-II v2009-1' _computing_cell_refinement 'Bruker SAINT v7.56A' _computing_data_reduction 'Bruker SAINT v7.56A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (Sheldrick, 2008)' _computing_publication_material 'CIFTab (Sheldrick, 2012)' _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. Carbon atoms in one propyl chain were found to be disordered. These carbons (C74, C75, C76) were modeled as half occupancy, isotropic carbon atoms. Mild restraints were applied to the thermal parameters of two carbon atoms in the main molecule. These restraints were tied to neighboring atoms for consitency. Data were only observed out to a resolution of about 0.9 A which is reflected in the R-factors. Though the refined parameters are higher than are normally desired there is no doubt about the connectivity within the molecules. There is a large portion of residual electron density (3.098 e-.A-3) located near (1.83 A) H14. This is in an atomically unpopulated region of the structure. It is not reasonable to consider this a solvent molecule and it has simply been left as is. ; _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^)+(0.1662P)^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 constr _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 0.018(12) _refine_ls_number_reflns 27567 _refine_ls_number_parameters 2126 _refine_ls_number_restraints 25 _refine_ls_R_factor_all 0.1722 _refine_ls_R_factor_gt 0.0865 _refine_ls_wR_factor_ref 0.2786 _refine_ls_wR_factor_gt 0.2182 _refine_ls_goodness_of_fit_ref 0.971 _refine_ls_restrained_S_all 0.972 _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 Cu1 Cu 0.10050(10) 0.43390(9) 0.87611(6) 0.0402(4) Uani 1 1 d . . . Cu2 Cu 0.19222(11) 0.61536(10) 1.07111(6) 0.0454(5) Uani 1 1 d . . . N1 N -0.0116(6) 0.4754(6) 0.8657(4) 0.036(3) Uani 1 1 d . . . N2 N 0.0543(6) 0.4094(6) 0.9410(4) 0.038(3) Uani 1 1 d . . . N3 N 0.2944(7) 0.5507(7) 1.0663(4) 0.048(3) Uani 1 1 d . . . N4 N 0.2667(8) 0.6869(7) 1.1054(5) 0.058(4) Uani 1 1 d . . . N5 N 0.1505(6) 0.3497(6) 0.8361(4) 0.040(3) Uani 1 1 d . . . N6 N 0.1967(7) 0.4933(6) 0.8524(4) 0.038(3) Uani 1 1 d . . . N7 N 0.0958(6) 0.6329(6) 1.0290(3) 0.033(2) Uani 1 1 d . . . N8 N 0.1040(7) 0.5716(7) 1.1166(5) 0.052(3) Uani 1 1 d . . . C1 C 0.0083(9) 0.5153(10) 0.7852(5) 0.059(4) Uani 1 1 d . . . H1A H 0.0598 0.4888 0.7910 0.089 Uiso 1 1 calc R . . H1B H 0.0186 0.5698 0.7797 0.089 Uiso 1 1 calc R . . H1C H -0.0182 0.4931 0.7573 0.089 Uiso 1 1 calc R . . C2 C -0.0448(9) 0.5062(8) 0.8268(6) 0.054(4) Uani 1 1 d . . . C3 C -0.1274(11) 0.5308(10) 0.8259(6) 0.075(6) Uani 1 1 d . . . H3A H -0.1504 0.5513 0.7977 0.091 Uiso 1 1 calc R . . C4 C -0.1744(10) 0.5243(9) 0.8674(5) 0.054(4) Uani 1 1 d . . . H4A H -0.2290 0.5417 0.8679 0.065 Uiso 1 1 calc R . . C5 C -0.1404(9) 0.4930(8) 0.9061(5) 0.044(4) Uani 1 1 d . . . C6 C -0.0591(7) 0.4666(7) 0.9035(4) 0.033(3) Uani 1 1 d . . . C7 C -0.1873(8) 0.4760(8) 0.9486(5) 0.045(3) Uani 1 1 d . . . H7A H -0.2432 0.4889 0.9492 0.053 Uiso 1 1 calc R . . C8 C -0.1549(8) 0.4435(8) 0.9859(5) 0.045(4) Uani 1 1 d . . . H8A H -0.1869 0.4368 1.0135 0.054 Uiso 1 1 calc R . . C9 C -0.0698(8) 0.4172(8) 0.9862(5) 0.044(3) Uani 1 1 d . . . C10 C -0.0213(8) 0.4321(7) 0.9441(4) 0.032(3) Uani 1 1 d . . . C11 C -0.0316(8) 0.3833(7) 1.0243(4) 0.039(3) Uani 1 1 d . . . H11A H -0.0591 0.3765 1.0534 0.046 Uiso 1 1 calc R . . C12 C 0.0448(8) 0.3604(8) 1.0192(4) 0.037(3) Uani 1 1 d . . . H12A H 0.0711 0.3352 1.0448 0.045 Uiso 1 1 calc R . . C13 C 0.0872(8) 0.3723(7) 0.9775(5) 0.039(3) Uani 1 1 d . . . C14 C 0.1730(8) 0.3442(7) 0.9717(5) 0.043(3) Uani 1 1 d . . . H14A H 0.1798 0.2973 0.9910 0.052 Uiso 1 1 calc R . . H14B H 0.1808 0.3296 0.9382 0.052 Uiso 1 1 calc R . . C15 C 0.2378(12) 0.3991(17) 0.9851(9) 0.126(10) Uani 1 1 d . . . H15A H 0.2900 0.3713 0.9837 0.151 Uiso 1 1 calc R . . H15B H 0.2395 0.4392 0.9603 0.151 Uiso 1 1 calc R . . C16 C 0.2344(12) 0.4356(15) 1.0282(9) 0.114(9) Uani 1 1 d . . . H16A H 0.2203 0.3963 1.0520 0.137 Uiso 1 1 calc R . . H16B H 0.1884 0.4719 1.0267 0.137 Uiso 1 1 calc R . . C17 C 0.3100(10) 0.4815(10) 1.0483(6) 0.062(4) Uani 1 1 d . . . C18 C 0.3793(9) 0.4411(10) 1.0506(7) 0.069(5) Uani 1 1 d . . . H18A H 0.3856 0.3932 1.0352 0.083 Uiso 1 1 calc R . . C19 C 0.4432(10) 0.4757(11) 1.0780(6) 0.067(5) Uani 1 1 d . . . H19A H 0.4945 0.4515 1.0807 0.080 Uiso 1 1 calc R . . C20 C 0.4291(10) 0.5430(12) 1.0999(6) 0.065(5) Uani 1 1 d . . . C21 C 0.3564(9) 0.5811(9) 1.0931(6) 0.054(4) Uani 1 1 d . . . C22 C 0.4908(12) 0.5747(15) 1.1336(9) 0.098(7) Uani 1 1 d . . . H22A H 0.5390 0.5477 1.1414 0.117 Uiso 1 1 calc R . . C23 C 0.4732(11) 0.6468(17) 1.1529(9) 0.120(9) Uani 1 1 d . . . H23A H 0.5121 0.6708 1.1728 0.143 Uiso 1 1 calc R . . C24 C 0.4002(12) 0.6844(11) 1.1438(7) 0.077(5) Uani 1 1 d . . . C25 C 0.3397(10) 0.6542(9) 1.1143(5) 0.056(4) Uani 1 1 d . . . C26 C 0.3782(14) 0.7539(14) 1.1652(8) 0.101(7) Uani 1 1 d . . . H26A H 0.4149 0.7771 1.1869 0.121 Uiso 1 1 calc R . . C27 C 0.3048(14) 0.7901(12) 1.1559(8) 0.094(7) Uani 1 1 d . . . H27A H 0.2930 0.8388 1.1693 0.113 Uiso 1 1 calc R . . C28 C 0.2495(10) 0.7537(9) 1.1269(6) 0.061(4) Uani 1 1 d . . . C29 C 0.1695(11) 0.7842(10) 1.1151(6) 0.076(5) Uani 1 1 d . . . H29A H 0.1287 0.7440 1.1191 0.114 Uiso 1 1 calc R . . H29B H 0.1692 0.8018 1.0822 0.114 Uiso 1 1 calc R . . H29C H 0.1570 0.8273 1.1361 0.114 Uiso 1 1 calc R . . C30 C 0.0559(9) 0.2508(9) 0.8563(6) 0.059(4) Uani 1 1 d . . . H30A H 0.0164 0.2927 0.8569 0.089 Uiso 1 1 calc R . . H30B H 0.0715 0.2374 0.8887 0.089 Uiso 1 1 calc R . . H30C H 0.0317 0.2061 0.8408 0.089 Uiso 1 1 calc R . . C31 C 0.1284(9) 0.2754(9) 0.8297(5) 0.047(4) Uani 1 1 d . . . C32 C 0.1720(10) 0.2268(9) 0.8007(5) 0.052(4) Uani 1 1 d . . . H32A H 0.1547 0.1752 0.7975 0.063 Uiso 1 1 calc R . . C33 C 0.2365(11) 0.2495(9) 0.7775(6) 0.059(4) Uani 1 1 d . . . H33A H 0.2628 0.2165 0.7557 0.070 Uiso 1 1 calc R . . C34 C 0.2659(9) 0.3254(9) 0.7859(5) 0.049(4) Uani 1 1 d . . . C35 C 0.2190(8) 0.3723(8) 0.8141(4) 0.034(3) Uani 1 1 d . . . C36 C 0.3397(10) 0.3528(9) 0.7661(5) 0.053(4) Uani 1 1 d . . . H36A H 0.3734 0.3192 0.7486 0.063 Uiso 1 1 calc R . . C37 C 0.3615(9) 0.4269(10) 0.7723(5) 0.057(4) Uani 1 1 d . . . H37A H 0.4092 0.4449 0.7573 0.068 Uiso 1 1 calc R . . C38 C 0.3158(9) 0.4790(9) 0.8007(5) 0.046(4) Uani 1 1 d . . . C39 C 0.2446(8) 0.4484(9) 0.8219(4) 0.045(4) Uani 1 1 d . . . C40 C 0.3326(9) 0.5548(9) 0.8084(6) 0.056(4) Uani 1 1 d . . . H40A H 0.3788 0.5769 0.7939 0.067 Uiso 1 1 calc R . . C41 C 0.2871(9) 0.5971(9) 0.8348(5) 0.048(4) Uani 1 1 d . . . H41A H 0.3012 0.6494 0.8394 0.058 Uiso 1 1 calc R . . C42 C 0.2162(9) 0.5678(8) 0.8575(5) 0.047(3) Uani 1 1 d U . . C43 C 0.1611(9) 0.6159(8) 0.8895(5) 0.049(3) Uani 1 1 d U . . H43A H 0.1126 0.5860 0.8986 0.059 Uiso 1 1 calc R . . H43B H 0.1431 0.6627 0.8728 0.059 Uiso 1 1 calc R . . C44 C 0.2129(9) 0.6379(8) 0.9353(5) 0.050(3) Uani 1 1 d U . . H44A H 0.2237 0.5912 0.9542 0.060 Uiso 1 1 calc R . . H44B H 0.2657 0.6595 0.9255 0.060 Uiso 1 1 calc R . . C45 C 0.1681(9) 0.6963(8) 0.9658(5) 0.051(4) Uani 1 1 d . . . H45A H 0.2047 0.7136 0.9915 0.061 Uiso 1 1 calc R . . H45B H 0.1549 0.7415 0.9461 0.061 Uiso 1 1 calc R . . C46 C 0.0916(8) 0.6664(7) 0.9873(5) 0.042(3) Uani 1 1 d . . . C47 C 0.0187(10) 0.6724(9) 0.9622(5) 0.053(4) Uani 1 1 d . . . H47A H 0.0185 0.6945 0.9315 0.063 Uiso 1 1 calc R . . C48 C -0.0528(9) 0.6468(8) 0.9814(5) 0.047(4) Uani 1 1 d . . . H48A H -0.1027 0.6525 0.9649 0.057 Uiso 1 1 calc R . . C49 C -0.0497(8) 0.6113(8) 1.0273(4) 0.037(3) Uani 1 1 d . . . C50 C 0.0255(8) 0.6054(7) 1.0476(5) 0.036(3) Uani 1 1 d . . . C51 C -0.1201(8) 0.5842(8) 1.0496(5) 0.041(3) Uani 1 1 d . . . H51A H -0.1714 0.5914 1.0350 0.049 Uiso 1 1 calc R . . C52 C -0.1149(8) 0.5477(8) 1.0921(5) 0.051(4) Uani 1 1 d . . . H52A H -0.1617 0.5261 1.1063 0.061 Uiso 1 1 calc R . . C53 C -0.0377(8) 0.5427(7) 1.1146(5) 0.038(3) Uani 1 1 d . . . C54 C 0.0285(8) 0.5719(7) 1.0940(5) 0.035(3) Uani 1 1 d . . . C55 C -0.0310(8) 0.5047(8) 1.1597(4) 0.040(3) Uani 1 1 d . . . H55A H -0.0757 0.4795 1.1739 0.048 Uiso 1 1 calc R . . C56 C 0.0450(10) 0.5073(8) 1.1813(5) 0.055(4) Uani 1 1 d . . . H56A H 0.0520 0.4834 1.2112 0.066 Uiso 1 1 calc R . . C57 C 0.1099(9) 0.5429(8) 1.1609(5) 0.043(4) Uani 1 1 d . . . C58 C 0.1899(11) 0.5512(11) 1.1845(6) 0.079(6) Uani 1 1 d . . . H58A H 0.2315 0.5256 1.1656 0.118 Uiso 1 1 calc R . . H58B H 0.1878 0.5279 1.2160 0.118 Uiso 1 1 calc R . . H58C H 0.2032 0.6057 1.1875 0.118 Uiso 1 1 calc R . . Cu3 Cu 0.90053(10) 0.03410(9) 0.62420(6) 0.0427(5) Uani 1 1 d . . . Cu4 Cu 0.79632(11) 0.21027(9) 0.43551(6) 0.0437(5) Uani 1 1 d . . . N9 N 1.0137(7) 0.0807(6) 0.6334(4) 0.040(3) Uani 1 1 d . . . N10 N 0.9471(7) 0.0085(6) 0.5592(4) 0.040(3) Uani 1 1 d . A . N11 N 0.6951(7) 0.1413(7) 0.4403(4) 0.049(3) Uani 1 1 d . . . N12 N 0.7204(8) 0.2805(7) 0.3983(5) 0.063(4) Uani 1 1 d . . . N13 N 0.8560(7) -0.0508(6) 0.6649(4) 0.042(3) Uani 1 1 d . . . N14 N 0.8051(6) 0.0919(6) 0.6493(4) 0.037(3) Uani 1 1 d . . . N15 N 0.8943(7) 0.2306(6) 0.4737(4) 0.040(3) Uani 1 1 d . . . N16 N 0.8798(7) 0.1620(6) 0.3891(4) 0.039(3) Uani 1 1 d . . . C61 C 0.9917(9) 0.1274(10) 0.7127(6) 0.065(5) Uani 1 1 d . . . H61A H 0.9559 0.0829 0.7160 0.098 Uiso 1 1 calc R . . H61B H 0.9589 0.1737 0.7084 0.098 Uiso 1 1 calc R . . H61C H 1.0252 0.1326 0.7411 0.098 Uiso 1 1 calc R . . C62 C 1.0447(9) 0.1166(9) 0.6708(5) 0.043(3) Uani 1 1 d . . . C63 C 1.1223(9) 0.1474(9) 0.6695(5) 0.053(4) Uani 1 1 d . . . H63A H 1.1420 0.1749 0.6962 0.063 Uiso 1 1 calc R . . C64 C 1.1709(8) 0.1391(9) 0.6308(5) 0.048(4) Uani 1 1 d . . . H64A H 1.2239 0.1603 0.6300 0.058 Uiso 1 1 calc R . . C65 C 1.1396(8) 0.0981(8) 0.5923(4) 0.035(3) Uani 1 1 d . . . C66 C 1.0612(8) 0.0717(7) 0.5952(4) 0.035(3) Uani 1 1 d . . . C67 C 1.1853(9) 0.0850(9) 0.5493(5) 0.049(4) Uani 1 1 d . . . H67A H 1.2388 0.1046 0.5468 0.059 Uiso 1 1 calc R . . C68 C 1.1538(8) 0.0461(7) 0.5135(5) 0.042(3) Uani 1 1 d . . . H68A H 1.1864 0.0340 0.4869 0.051 Uiso 1 1 calc R . . C69 C 1.0682(7) 0.0214(8) 0.5147(5) 0.039(3) Uani 1 1 d . . . C70 C 1.0244(8) 0.0343(7) 0.5545(4) 0.036(3) Uani 1 1 d . . . C71 C 1.0314(9) -0.0131(8) 0.4751(5) 0.046(4) Uani 1 1 d . . . H71A H 1.0588 -0.0179 0.4458 0.055 Uiso 1 1 calc R . . C72 C 0.9536(10) -0.0396(8) 0.4812(5) 0.051(4) Uani 1 1 d . A . H72A H 0.9283 -0.0659 0.4557 0.061 Uiso 1 1 calc R . . C73 C 0.9108(8) -0.0300(8) 0.5221(5) 0.039(3) Uani 1 1 d . . . C74 C 0.8278(8) -0.0621(8) 0.5294(5) 0.045(4) Uiso 0.50 1 d P A 1 H74A H 0.8071 -0.0466 0.5608 0.055 Uiso 0.50 1 calc PR A 1 H74B H 0.8299 -0.1188 0.5283 0.055 Uiso 0.50 1 calc PR A 1 C75 C 0.7707(15) -0.0320(14) 0.4902(9) 0.033(6) Uiso 0.50 1 d P A 1 H75A H 0.7985 -0.0346 0.4593 0.039 Uiso 0.50 1 calc PR A 1 H75B H 0.7218 -0.0647 0.4885 0.039 Uiso 0.50 1 calc PR A 1 C76 C 0.7462(16) 0.0491(16) 0.5002(10) 0.041(7) Uiso 0.50 1 d P A 1 H76A H 0.7945 0.0827 0.5007 0.049 Uiso 0.50 1 calc PR A 1 H76B H 0.7190 0.0525 0.5312 0.049 Uiso 0.50 1 calc PR A 1 C74A C 0.8278(8) -0.0621(8) 0.5294(5) 0.045(4) Uiso 0.50 1 d P A 2 H74C H 0.8237 -0.0822 0.5621 0.055 Uiso 0.50 1 calc PR A 2 H74D H 0.8194 -0.1055 0.5074 0.055 Uiso 0.50 1 calc PR A 2 C75A C 0.7607(15) -0.0022(15) 0.5213(9) 0.037(6) Uiso 0.50 1 d P A 2 H75C H 0.7661 0.0400 0.5445 0.044 Uiso 0.50 1 calc PR A 2 H75D H 0.7068 -0.0261 0.5253 0.044 Uiso 0.50 1 calc PR A 2 C76A C 0.7697(15) 0.0293(15) 0.4703(9) 0.033(6) Uiso 0.50 1 d P A 2 H76C H 0.7772 -0.0131 0.4475 0.039 Uiso 0.50 1 calc PR A 2 H76D H 0.8166 0.0644 0.4682 0.039 Uiso 0.50 1 calc PR A 2 C77 C 0.6870(10) 0.0741(9) 0.4598(6) 0.060(5) Uani 1 1 d . . . C78 C 0.6156(10) 0.0309(10) 0.4539(6) 0.064(5) Uani 1 1 d . A . H78A H 0.6104 -0.0170 0.4695 0.077 Uiso 1 1 calc R . . C79 C 0.5545(11) 0.0568(11) 0.4263(7) 0.076(5) Uani 1 1 d . . . H79A H 0.5067 0.0275 0.4213 0.091 Uiso 1 1 calc R A . C80 C 0.5646(9) 0.1285(10) 0.4056(6) 0.063(5) Uani 1 1 d . A . C81 C 0.6330(9) 0.1714(9) 0.4129(5) 0.051(4) Uani 1 1 d . . . C82 C 0.5061(11) 0.1572(17) 0.3695(7) 0.109(9) Uani 1 1 d . . . H82A H 0.4589 0.1281 0.3625 0.131 Uiso 1 1 calc R A . C83 C 0.5185(14) 0.2219(16) 0.3473(8) 0.116(9) Uani 1 1 d . A . H83A H 0.4827 0.2372 0.3226 0.139 Uiso 1 1 calc R . . C84 C 0.5865(12) 0.2705(12) 0.3599(9) 0.102(8) Uani 1 1 d . . . C85 C 0.6465(9) 0.2432(9) 0.3916(6) 0.056(4) Uani 1 1 d . A . C86 C 0.6079(17) 0.3401(17) 0.3373(9) 0.134(10) Uani 1 1 d . A . H86A H 0.5698 0.3619 0.3160 0.161 Uiso 1 1 calc R . . C87 C 0.6804(13) 0.3785(11) 0.3440(9) 0.097(7) Uani 1 1 d . . . H87A H 0.6942 0.4232 0.3267 0.117 Uiso 1 1 calc R A . C88 C 0.7317(12) 0.3468(10) 0.3780(7) 0.078(6) Uani 1 1 d . A . C89 C 0.8134(12) 0.3865(11) 0.3885(7) 0.089(7) Uani 1 1 d . . . H89A H 0.8351 0.3678 0.4186 0.133 Uiso 1 1 calc R A . H89B H 0.8052 0.4420 0.3903 0.133 Uiso 1 1 calc R . . H89C H 0.8518 0.3750 0.3631 0.133 Uiso 1 1 calc R . . C90 C 0.9468(10) -0.1463(9) 0.6446(6) 0.069(4) Uani 1 1 d U . . H90A H 0.9819 -0.1026 0.6374 0.104 Uiso 1 1 calc R . . H90B H 0.9269 -0.1690 0.6151 0.104 Uiso 1 1 calc R . . H90C H 0.9776 -0.1847 0.6624 0.104 Uiso 1 1 calc R . . C91 C 0.8813(10) -0.1216(8) 0.6716(5) 0.057(4) Uani 1 1 d U . . C92 C 0.8371(11) -0.1737(8) 0.7017(5) 0.059(4) Uani 1 1 d . . . H92A H 0.8565 -0.2244 0.7061 0.070 Uiso 1 1 calc R . . C93 C 0.7700(9) -0.1518(8) 0.7232(5) 0.045(4) Uani 1 1 d . . . H93A H 0.7422 -0.1865 0.7432 0.054 Uiso 1 1 calc R . . C94 C 0.7391(9) -0.0763(9) 0.7164(4) 0.046(4) Uani 1 1 d . . . C95 C 0.7864(9) -0.0286(8) 0.6866(4) 0.039(3) Uani 1 1 d . . . C96 C 0.6674(8) -0.0481(9) 0.7382(5) 0.043(4) Uani 1 1 d . . . H96A H 0.6349 -0.0808 0.7571 0.052 Uiso 1 1 calc R . . C97 C 0.6464(8) 0.0256(10) 0.7317(5) 0.051(4) Uani 1 1 d . . . H97A H 0.5992 0.0443 0.7469 0.061 Uiso 1 1 calc R . . C98 C 0.6914(9) 0.0766(8) 0.7032(5) 0.042(3) Uani 1 1 d . . . C99 C 0.7567(8) 0.0507(7) 0.6791(5) 0.038(3) Uani 1 1 d . . . C100 C 0.6711(8) 0.1532(9) 0.6972(5) 0.052(4) Uani 1 1 d . . . H10A H 0.6250 0.1738 0.7127 0.063 Uiso 1 1 calc R . . C101 C 0.7181(9) 0.1997(8) 0.6686(6) 0.058(4) Uani 1 1 d . . . H10B H 0.7062 0.2526 0.6653 0.069 Uiso 1 1 calc R . . C102 C 0.7836(8) 0.1667(8) 0.6446(4) 0.037(3) Uani 1 1 d . . . C103 C 0.8323(8) 0.2142(8) 0.6108(5) 0.050(4) Uani 1 1 d . . . H10C H 0.8803 0.1846 0.6006 0.060 Uiso 1 1 calc R . . H10D H 0.8519 0.2607 0.6273 0.060 Uiso 1 1 calc R . . C104 C 0.7841(8) 0.2383(8) 0.5672(4) 0.037(3) Uani 1 1 d . . . H10E H 0.7727 0.1923 0.5478 0.045 Uiso 1 1 calc R . . H10F H 0.7314 0.2596 0.5775 0.045 Uiso 1 1 calc R . . C105 C 0.8258(9) 0.2959(9) 0.5374(5) 0.050(4) Uani 1 1 d . . . H10G H 0.8388 0.3411 0.5572 0.061 Uiso 1 1 calc R . . H10H H 0.7882 0.3128 0.5122 0.061 Uiso 1 1 calc R . . C106 C 0.9026(9) 0.2676(7) 0.5150(4) 0.037(3) Uani 1 1 d . . . C107 C 0.9805(10) 0.2768(8) 0.5361(5) 0.052(4) Uani 1 1 d . . . H10I H 0.9844 0.3023 0.5657 0.063 Uiso 1 1 calc R . . C108 C 1.0462(9) 0.2518(8) 0.5166(5) 0.042(3) Uani 1 1 d . . . H10J H 1.0968 0.2582 0.5322 0.051 Uiso 1 1 calc R . . C109 C 1.0427(8) 0.2146(8) 0.4717(5) 0.042(3) Uani 1 1 d . . . C110 C 0.9660(8) 0.2051(7) 0.4525(4) 0.037(3) Uani 1 1 d . . . C111 C 1.1112(9) 0.1868(9) 0.4460(5) 0.050(4) Uani 1 1 d . . . H11B H 1.1640 0.1944 0.4586 0.060 Uiso 1 1 calc R . . C112 C 1.1027(8) 0.1504(7) 0.4047(4) 0.038(3) Uani 1 1 d . . . H11C H 1.1495 0.1337 0.3882 0.046 Uiso 1 1 calc R . . C113 C 1.0249(9) 0.1363(8) 0.3851(4) 0.042(3) Uani 1 1 d . . . C114 C 0.9548(8) 0.1668(7) 0.4081(4) 0.034(3) Uani 1 1 d . . . C115 C 1.0125(10) 0.0941(9) 0.3441(5) 0.052(4) Uani 1 1 d . . . H11D H 1.0563 0.0686 0.3291 0.063 Uiso 1 1 calc R . . C116 C 0.9343(10) 0.0900(10) 0.3254(6) 0.061(4) Uani 1 1 d . . . H11E H 0.9246 0.0633 0.2967 0.073 Uiso 1 1 calc R . . C117 C 0.8702(8) 0.1254(8) 0.3491(5) 0.041(3) Uani 1 1 d . . . C118 C 0.7852(9) 0.1220(12) 0.3284(6) 0.070(5) Uani 1 1 d . . . H11F H 0.7473 0.1044 0.3527 0.106 Uiso 1 1 calc R . . H11G H 0.7842 0.0864 0.3016 0.106 Uiso 1 1 calc R . . H11H H 0.7691 0.1732 0.3176 0.106 Uiso 1 1 calc R . . As1 As 0.63983(9) 0.65928(8) 0.94983(5) 0.0421(4) Uani 1 1 d . . . O121 O 0.6100(6) 0.7259(5) 0.9031(3) 0.048(3) Uani 1 1 d . . . O122 O 0.7454(5) 0.6794(5) 0.9358(3) 0.044(2) Uani 1 1 d . . . O131 O 0.6466(5) 0.5749(5) 0.9106(3) 0.044(2) Uani 1 1 d . . . O132 O 0.5345(6) 0.6352(6) 0.9607(4) 0.052(3) Uani 1 1 d . . . O141 O 0.6759(5) 0.6026(5) 1.0000(3) 0.040(2) Uani 1 1 d . . . O142 O 0.6289(6) 0.7406(5) 0.9902(3) 0.045(2) Uani 1 1 d . . . C121 C 0.6741(8) 0.7634(8) 0.8852(4) 0.040(3) Uani 1 1 d . . . C122 C 0.6715(11) 0.8269(8) 0.8571(5) 0.055(4) Uani 1 1 d . . . H12B H 0.6211 0.8493 0.8486 0.066 Uiso 1 1 calc R . . C123 C 0.7452(12) 0.8589(11) 0.8408(6) 0.071(5) Uani 1 1 d . . . H12C H 0.7438 0.9009 0.8195 0.086 Uiso 1 1 calc R . . C124 C 0.8211(10) 0.8291(9) 0.8558(5) 0.057(4) Uani 1 1 d . . . H12D H 0.8702 0.8511 0.8449 0.069 Uiso 1 1 calc R . . C125 C 0.8224(9) 0.7685(8) 0.8862(5) 0.041(3) Uani 1 1 d . . . H12E H 0.8726 0.7477 0.8965 0.049 Uiso 1 1 calc R . . C126 C 0.7515(10) 0.7379(8) 0.9017(5) 0.047(4) Uani 1 1 d . . . C131 C 0.5740(8) 0.5392(8) 0.9067(5) 0.038(3) Uani 1 1 d . . . C132 C 0.5589(9) 0.4780(8) 0.8783(5) 0.044(3) Uani 1 1 d . . . H13A H 0.6003 0.4594 0.8581 0.053 Uiso 1 1 calc R . . C133 C 0.4841(12) 0.4426(10) 0.8786(6) 0.071(5) Uani 1 1 d . . . H13B H 0.4751 0.3975 0.8605 0.085 Uiso 1 1 calc R . . C134 C 0.4196(10) 0.4752(9) 0.9067(6) 0.056(4) Uani 1 1 d . . . H13C H 0.3668 0.4535 0.9059 0.068 Uiso 1 1 calc R . . C135 C 0.4356(9) 0.5374(9) 0.9342(5) 0.054(4) Uani 1 1 d . . . H13D H 0.3940 0.5575 0.9538 0.065 Uiso 1 1 calc R . . C136 C 0.5117(9) 0.5724(9) 0.9343(5) 0.050(4) Uani 1 1 d . . . C141 C 0.6680(8) 0.6419(7) 1.0420(5) 0.039(3) Uani 1 1 d . . . C142 C 0.6860(8) 0.6120(8) 1.0850(5) 0.043(3) Uani 1 1 d . . . H14C H 0.7068 0.5617 1.0890 0.051 Uiso 1 1 calc R . . C143 C 0.6712(10) 0.6617(10) 1.1232(5) 0.059(4) Uani 1 1 d . . . H14D H 0.6793 0.6429 1.1544 0.071 Uiso 1 1 calc R . . C144 C 0.6462(10) 0.7346(9) 1.1177(6) 0.058(4) Uani 1 1 d . . . H14E H 0.6389 0.7661 1.1447 0.070 Uiso 1 1 calc R . . C145 C 0.6310(9) 0.7639(8) 1.0736(5) 0.051(4) Uani 1 1 d . . . H14F H 0.6142 0.8155 1.0698 0.061 Uiso 1 1 calc R . . C146 C 0.6404(8) 0.7180(8) 1.0360(5) 0.043(4) Uani 1 1 d . . . As2 As 0.74019(9) 0.46684(7) 0.65025(5) 0.0386(4) Uani 1 1 d . . . O151 O 0.6429(6) 0.4954(6) 0.6759(4) 0.060(3) Uani 1 1 d . . . O152 O 0.7868(6) 0.5517(5) 0.6790(3) 0.052(3) Uani 1 1 d . . . O161 O 0.7568(6) 0.4062(5) 0.7022(3) 0.045(2) Uani 1 1 d . . . O162 O 0.8430(5) 0.4419(5) 0.6297(3) 0.043(2) Uani 1 1 d . . . O171 O 0.6869(5) 0.3867(5) 0.6225(3) 0.045(2) Uani 1 1 d . . . O172 O 0.7244(5) 0.5212(5) 0.5959(3) 0.038(2) Uani 1 1 d . . . C151 C 0.6579(10) 0.5508(9) 0.7106(6) 0.055(4) Uani 1 1 d . . . C152 C 0.6011(12) 0.5727(11) 0.7416(6) 0.080(6) Uani 1 1 d . . . H15C H 0.5486 0.5507 0.7404 0.096 Uiso 1 1 calc R . . C153 C 0.619(2) 0.6269(13) 0.7748(9) 0.135(13) Uani 1 1 d . . . H15D H 0.5802 0.6422 0.7974 0.162 Uiso 1 1 calc R . . C154 C 0.6977(19) 0.6599(12) 0.7748(6) 0.103(9) Uani 1 1 d . . . H15E H 0.7097 0.6986 0.7973 0.124 Uiso 1 1 calc R . . C155 C 0.7579(11) 0.6379(9) 0.7430(5) 0.063(5) Uani 1 1 d . . . H15F H 0.8109 0.6591 0.7433 0.075 Uiso 1 1 calc R . . C156 C 0.7324(11) 0.5804(8) 0.7098(5) 0.052(4) Uani 1 1 d . . . C161 C 0.8361(10) 0.3857(8) 0.7043(5) 0.048(4) Uani 1 1 d . . . C162 C 0.8696(11) 0.3450(10) 0.7429(5) 0.069(5) Uani 1 1 d . . . H16C H 0.8381 0.3315 0.7696 0.083 Uiso 1 1 calc R . . C163 C 0.9530(12) 0.3252(11) 0.7395(8) 0.083(6) Uani 1 1 d . . . H16D H 0.9774 0.2991 0.7654 0.100 Uiso 1 1 calc R . . C164 C 0.9987(13) 0.3414(13) 0.7022(7) 0.092(7) Uani 1 1 d . . . H16E H 1.0536 0.3251 0.7015 0.110 Uiso 1 1 calc R . . C165 C 0.9656(9) 0.3833(8) 0.6631(5) 0.051(4) Uani 1 1 d . . . H16F H 0.9978 0.3964 0.6365 0.061 Uiso 1 1 calc R . . C166 C 0.8835(10) 0.4040(9) 0.6657(5) 0.054(4) Uani 1 1 d . . . C171 C 0.6537(7) 0.4087(7) 0.5801(5) 0.036(3) Uani 1 1 d . . . C172 C 0.6049(9) 0.3660(10) 0.5517(6) 0.062(5) Uani 1 1 d . . . H17A H 0.5932 0.3146 0.5604 0.075 Uiso 1 1 calc R . . C173 C 0.5733(8) 0.3937(8) 0.5120(6) 0.050(4) Uani 1 1 d . . . H17B H 0.5358 0.3637 0.4944 0.059 Uiso 1 1 calc R . . C174 C 0.5939(9) 0.4651(9) 0.4961(6) 0.055(4) Uani 1 1 d . . . H17C H 0.5737 0.4829 0.4665 0.066 Uiso 1 1 calc R . . C175 C 0.6455(8) 0.5129(8) 0.5236(5) 0.045(4) Uani 1 1 d . . . H17D H 0.6591 0.5631 0.5135 0.054 Uiso 1 1 calc R . . C176 C 0.6754(8) 0.4836(8) 0.5660(5) 0.040(3) Uani 1 1 d . . . As3 As 0.26276(9) 0.86550(8) 0.85327(5) 0.0392(4) Uani 1 1 d . . . O181 O 0.2425(7) 0.8018(6) 0.8027(3) 0.052(3) Uani 1 1 d . . . O182 O 0.1593(5) 0.8459(5) 0.8737(3) 0.042(2) Uani 1 1 d . . . O191 O 0.2218(5) 0.9486(5) 0.8222(3) 0.047(2) Uani 1 1 d . . . O192 O 0.3613(6) 0.8875(6) 0.8278(4) 0.053(3) Uani 1 1 d . . . O201 O 0.3095(6) 0.7852(5) 0.8826(3) 0.047(2) Uani 1 1 d . . . O202 O 0.2783(5) 0.9221(5) 0.9066(3) 0.044(2) Uani 1 1 d . . . C181 C 0.1601(10) 0.7833(8) 0.8013(5) 0.050(4) Uani 1 1 d . . . C182 C 0.1275(10) 0.7483(10) 0.7646(6) 0.060(4) Uani 1 1 d . . . H18B H 0.1586 0.7349 0.7376 0.072 Uiso 1 1 calc R . . C183 C 0.0448(14) 0.7318(11) 0.7674(8) 0.087(6) Uani 1 1 d . . . H18C H 0.0193 0.7041 0.7425 0.104 Uiso 1 1 calc R . . C184 C -0.0002(12) 0.7553(11) 0.8057(7) 0.074(5) Uani 1 1 d . . . H18D H -0.0564 0.7441 0.8071 0.088 Uiso 1 1 calc R . . C185 C 0.0365(10) 0.7945(9) 0.8414(6) 0.054(4) Uani 1 1 d . . . H18E H 0.0062 0.8119 0.8678 0.064 Uiso 1 1 calc R . . C186 C 0.1173(9) 0.8081(8) 0.8385(5) 0.045(4) Uani 1 1 d . . . C191 C 0.2779(9) 0.9820(8) 0.7927(5) 0.042(4) Uani 1 1 d . . . C192 C 0.2617(11) 1.0368(8) 0.7587(5) 0.057(4) Uani 1 1 d . . . H19B H 0.2085 1.0559 0.7536 0.068 Uiso 1 1 calc R . . C193 C 0.3278(10) 1.0630(10) 0.7320(5) 0.055(4) Uani 1 1 d . . . H19C H 0.3194 1.1036 0.7101 0.066 Uiso 1 1 calc R . . C194 C 0.4043(11) 1.0323(9) 0.7362(6) 0.062(5) Uani 1 1 d . . . H19D H 0.4472 1.0511 0.7172 0.074 Uiso 1 1 calc R . . C195 C 0.4186(10) 0.9733(10) 0.7686(5) 0.061(5) Uani 1 1 d . . . H19E H 0.4712 0.9519 0.7721 0.073 Uiso 1 1 calc R . . C196 C 0.3549(9) 0.9469(9) 0.7954(5) 0.052(4) Uani 1 1 d . . . C201 C 0.3447(8) 0.8091(9) 0.9237(5) 0.042(3) Uani 1 1 d . . . C202 C 0.3972(9) 0.7638(9) 0.9512(5) 0.048(4) Uani 1 1 d . . . H20A H 0.4110 0.7131 0.9420 0.057 Uiso 1 1 calc R . . C203 C 0.4283(8) 0.7962(9) 0.9928(5) 0.052(4) Uani 1 1 d . . . H20B H 0.4632 0.7664 1.0122 0.062 Uiso 1 1 calc R . . C204 C 0.4103(8) 0.8689(8) 1.0062(5) 0.049(4) Uani 1 1 d . . . H20C H 0.4312 0.8885 1.0351 0.059 Uiso 1 1 calc R . . C205 C 0.3610(8) 0.9156(9) 0.9774(5) 0.047(4) Uani 1 1 d . . . H20D H 0.3499 0.9671 0.9860 0.057 Uiso 1 1 calc R . . C206 C 0.3296(8) 0.8852(7) 0.9371(5) 0.038(3) Uani 1 1 d . . . As4 As 0.63864(9) 0.75644(8) 0.45537(5) 0.0447(4) Uani 1 1 d . . . O211 O 0.6093(6) 0.8195(6) 0.4073(3) 0.059(3) Uani 1 1 d . . . O212 O 0.7453(6) 0.7782(6) 0.4411(3) 0.049(3) Uani 1 1 d . . . O221 O 0.6470(5) 0.6723(6) 0.4167(3) 0.048(2) Uani 1 1 d . . . O222 O 0.5323(5) 0.7316(5) 0.4653(4) 0.048(3) Uani 1 1 d . . . O231 O 0.6763(6) 0.6997(5) 0.5060(3) 0.046(2) Uani 1 1 d . . . O232 O 0.6263(6) 0.8375(5) 0.4949(3) 0.043(2) Uani 1 1 d . . . C211 C 0.6748(10) 0.8510(9) 0.3858(5) 0.052(4) Uani 1 1 d . . . C212 C 0.6714(11) 0.9024(10) 0.3513(6) 0.068(5) Uani 1 1 d . . . H21A H 0.6210 0.9218 0.3403 0.082 Uiso 1 1 calc R . . C213 C 0.7465(14) 0.9277(13) 0.3313(7) 0.097(7) Uani 1 1 d . . . H21B H 0.7451 0.9611 0.3048 0.116 Uiso 1 1 calc R . . C214 C 0.8159(12) 0.9067(11) 0.3481(6) 0.067(5) Uani 1 1 d . . . H21C H 0.8647 0.9252 0.3345 0.080 Uiso 1 1 calc R . . C215 C 0.8181(12) 0.8565(10) 0.3864(6) 0.069(5) Uani 1 1 d . . . H21D H 0.8689 0.8419 0.3996 0.083 Uiso 1 1 calc R . . C216 C 0.7499(11) 0.8284(10) 0.4049(5) 0.061(5) Uani 1 1 d . . . C221 C 0.5768(8) 0.6357(8) 0.4118(5) 0.040(3) Uani 1 1 d . . . C222 C 0.5596(10) 0.5749(9) 0.3839(5) 0.053(4) Uani 1 1 d . . . H22B H 0.6020 0.5531 0.3657 0.063 Uiso 1 1 calc R . . C223 C 0.4827(9) 0.5429(10) 0.3805(5) 0.056(4) Uani 1 1 d . . . H22C H 0.4719 0.4996 0.3611 0.068 Uiso 1 1 calc R . . C224 C 0.4220(10) 0.5785(9) 0.4074(5) 0.055(4) Uani 1 1 d . . . H22D H 0.3686 0.5583 0.4052 0.066 Uiso 1 1 calc R . . C225 C 0.4338(9) 0.6393(8) 0.4363(5) 0.045(4) Uani 1 1 d . . . H22E H 0.3910 0.6604 0.4545 0.054 Uiso 1 1 calc R . . C226 C 0.5108(9) 0.6688(8) 0.4378(5) 0.048(4) Uani 1 1 d . . . C231 C 0.6671(8) 0.7413(8) 0.5467(5) 0.042(3) Uani 1 1 d . . . C232 C 0.6861(8) 0.7144(9) 0.5899(5) 0.050(4) Uani 1 1 d . . . H23B H 0.7079 0.6644 0.5936 0.060 Uiso 1 1 calc R . . C233 C 0.6736(11) 0.7602(10) 0.6284(6) 0.072(5) Uani 1 1 d . . . H23C H 0.6842 0.7407 0.6592 0.086 Uiso 1 1 calc R . . C234 C 0.6461(11) 0.8338(9) 0.6234(6) 0.072(5) Uani 1 1 d . . . H23D H 0.6411 0.8655 0.6506 0.086 Uiso 1 1 calc R . . C235 C 0.6249(9) 0.8631(9) 0.5788(5) 0.054(4) Uani 1 1 d . . . H23E H 0.6015 0.9125 0.5752 0.064 Uiso 1 1 calc R . . C236 C 0.6401(9) 0.8163(8) 0.5406(5) 0.045(4) 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 Cu1 0.0417(11) 0.0375(10) 0.0413(10) 0.0040(8) 0.0124(8) 0.0036(8) Cu2 0.0416(11) 0.0412(11) 0.0535(11) 0.0058(9) -0.0034(9) 0.0017(8) N1 0.041(7) 0.034(6) 0.034(6) 0.016(5) 0.004(5) 0.008(5) N2 0.036(7) 0.040(7) 0.037(6) 0.007(5) 0.005(5) 0.008(5) N3 0.053(8) 0.044(8) 0.046(7) 0.010(6) 0.006(6) -0.003(6) N4 0.050(8) 0.036(7) 0.088(10) 0.017(7) 0.005(7) 0.002(6) N5 0.035(6) 0.039(7) 0.046(7) -0.002(6) 0.006(5) -0.004(5) N6 0.043(7) 0.038(7) 0.033(6) 0.003(5) 0.002(5) 0.009(5) N7 0.041(6) 0.033(6) 0.025(5) 0.000(5) 0.010(5) 0.010(5) N8 0.045(8) 0.041(7) 0.070(9) 0.005(7) -0.022(6) 0.007(6) C1 0.069(11) 0.074(11) 0.035(8) 0.030(8) 0.012(7) 0.015(9) C2 0.054(10) 0.038(9) 0.069(11) 0.009(8) 0.003(8) -0.002(7) C3 0.082(13) 0.081(13) 0.063(11) 0.031(10) 0.014(10) 0.047(11) C4 0.056(10) 0.052(10) 0.055(10) 0.009(8) 0.013(8) 0.023(8) C5 0.060(10) 0.040(8) 0.032(8) -0.001(7) -0.003(7) 0.010(7) C6 0.024(7) 0.032(7) 0.043(8) 0.010(6) 0.005(6) 0.012(6) C7 0.033(8) 0.052(9) 0.049(9) 0.002(7) 0.004(7) 0.016(7) C8 0.038(8) 0.066(10) 0.032(8) 0.000(7) 0.010(6) 0.009(7) C9 0.047(9) 0.039(8) 0.044(9) -0.002(7) 0.012(7) -0.007(7) C10 0.040(8) 0.023(7) 0.032(7) 0.013(6) 0.008(6) 0.003(6) C11 0.048(9) 0.038(8) 0.030(7) 0.003(6) 0.009(6) -0.006(6) C12 0.034(8) 0.047(8) 0.030(7) 0.017(7) 0.003(6) -0.002(7) C13 0.038(8) 0.032(8) 0.047(8) 0.012(7) -0.003(6) 0.014(6) C14 0.038(8) 0.032(8) 0.058(9) 0.011(7) 0.008(7) 0.017(6) C15 0.065(14) 0.18(3) 0.13(2) -0.08(2) 0.016(13) -0.040(15) C16 0.058(13) 0.14(2) 0.14(2) -0.047(18) -0.040(13) 0.024(13) C17 0.049(10) 0.066(12) 0.073(11) -0.007(10) -0.001(8) 0.012(9) C18 0.035(9) 0.065(12) 0.108(15) 0.013(11) -0.005(9) 0.012(8) C19 0.051(11) 0.061(12) 0.087(13) 0.019(11) 0.021(9) 0.016(9) C20 0.044(10) 0.091(14) 0.058(11) 0.005(10) -0.004(8) -0.016(10) C21 0.035(9) 0.059(11) 0.069(11) 0.023(9) 0.007(8) -0.001(8) C22 0.050(12) 0.101(18) 0.14(2) 0.018(16) -0.006(12) -0.028(12) C23 0.034(11) 0.16(3) 0.16(2) -0.04(2) -0.020(13) -0.027(14) C24 0.074(14) 0.058(12) 0.100(15) -0.009(11) -0.007(11) -0.008(10) C25 0.058(11) 0.053(10) 0.056(10) 0.003(8) -0.013(8) -0.015(8) C26 0.088(17) 0.102(18) 0.113(18) -0.019(15) -0.012(14) -0.043(14) C27 0.103(18) 0.062(13) 0.118(18) -0.019(13) -0.012(14) -0.025(13) C28 0.052(10) 0.044(10) 0.086(12) -0.001(9) -0.005(9) -0.007(8) C29 0.087(14) 0.059(11) 0.080(13) 0.011(10) 0.009(11) 0.025(10) C30 0.057(10) 0.050(10) 0.070(11) 0.026(9) -0.013(8) -0.006(8) C31 0.052(9) 0.057(10) 0.032(8) -0.001(7) 0.000(7) 0.008(8) C32 0.060(10) 0.050(10) 0.047(9) -0.003(8) -0.002(8) 0.003(8) C33 0.076(12) 0.046(10) 0.054(10) -0.011(8) -0.008(9) 0.019(9) C34 0.052(10) 0.055(10) 0.039(8) 0.000(8) 0.004(7) 0.010(8) C35 0.040(8) 0.043(9) 0.020(7) -0.003(6) 0.003(6) -0.002(7) C36 0.067(11) 0.048(10) 0.043(9) -0.005(8) 0.007(8) 0.024(8) C37 0.052(10) 0.073(12) 0.046(9) -0.001(9) 0.016(7) 0.013(9) C38 0.045(9) 0.057(10) 0.036(8) 0.007(7) 0.018(7) 0.008(8) C39 0.037(8) 0.074(11) 0.025(7) 0.011(7) 0.008(6) 0.005(8) C40 0.045(9) 0.058(11) 0.065(10) -0.005(9) 0.027(8) -0.008(8) C41 0.048(9) 0.044(9) 0.051(9) -0.002(7) 0.020(7) -0.006(7) C42 0.068(7) 0.032(6) 0.041(6) -0.003(5) 0.019(5) -0.008(5) C43 0.074(7) 0.035(5) 0.040(5) -0.007(4) 0.021(5) -0.010(5) C44 0.071(7) 0.038(6) 0.040(6) -0.004(5) 0.021(5) -0.009(5) C45 0.051(9) 0.041(9) 0.060(10) 0.015(8) 0.006(8) 0.003(7) C46 0.043(9) 0.031(8) 0.051(9) 0.008(7) -0.003(7) 0.005(6) C47 0.066(11) 0.052(10) 0.040(8) 0.005(7) 0.009(8) 0.021(8) C48 0.036(8) 0.052(9) 0.054(9) -0.013(8) -0.009(7) 0.011(7) C49 0.036(8) 0.051(9) 0.025(7) 0.007(6) 0.005(6) 0.005(7) C50 0.037(8) 0.022(7) 0.049(8) -0.005(6) 0.016(7) 0.002(6) C51 0.032(8) 0.043(8) 0.048(9) -0.003(7) -0.007(7) 0.015(6) C52 0.035(8) 0.049(9) 0.069(11) 0.004(8) 0.014(7) 0.002(7) C53 0.039(8) 0.031(8) 0.044(8) 0.004(6) 0.006(6) -0.002(6) C54 0.034(8) 0.026(7) 0.043(8) -0.014(6) -0.009(6) 0.008(6) C55 0.037(8) 0.050(9) 0.032(7) 0.003(7) 0.002(6) -0.002(7) C56 0.072(11) 0.042(9) 0.050(9) 0.014(7) -0.009(8) -0.001(8) C57 0.053(9) 0.036(8) 0.039(8) 0.020(7) -0.006(7) -0.013(7) C58 0.086(14) 0.090(14) 0.059(11) 0.032(10) -0.033(10) -0.033(11) Cu3 0.0426(11) 0.0379(11) 0.0477(11) 0.0020(8) 0.0147(8) -0.0063(8) Cu4 0.0456(11) 0.0350(10) 0.0506(11) -0.0024(8) 0.0020(8) 0.0007(8) N9 0.045(7) 0.040(7) 0.036(7) 0.009(5) -0.004(5) -0.007(5) N10 0.046(7) 0.023(6) 0.051(7) 0.000(5) 0.013(6) 0.000(5) N11 0.038(7) 0.053(8) 0.056(8) 0.007(7) 0.010(6) -0.002(6) N12 0.070(10) 0.028(7) 0.091(10) 0.001(7) 0.019(8) 0.019(6) N13 0.040(7) 0.044(7) 0.042(7) 0.001(6) 0.004(5) -0.008(6) N14 0.041(7) 0.024(6) 0.044(7) -0.001(5) 0.006(5) -0.004(5) N15 0.059(8) 0.021(6) 0.042(7) -0.007(5) 0.010(6) -0.013(5) N16 0.042(7) 0.031(6) 0.045(7) 0.014(6) 0.004(5) -0.007(5) C61 0.046(10) 0.068(11) 0.082(12) -0.027(10) -0.006(9) -0.010(8) C62 0.048(9) 0.053(9) 0.029(7) 0.013(7) 0.009(6) -0.001(7) C63 0.062(10) 0.048(9) 0.048(9) -0.004(8) -0.016(8) -0.013(8) C64 0.035(8) 0.065(10) 0.045(9) -0.010(8) 0.007(7) -0.012(7) C65 0.033(8) 0.041(8) 0.032(7) 0.002(6) 0.007(6) -0.001(6) C66 0.037(8) 0.034(7) 0.036(8) 0.004(6) 0.019(6) 0.001(6) C67 0.038(8) 0.063(10) 0.046(9) -0.010(8) 0.009(7) -0.001(7) C68 0.056(10) 0.036(8) 0.035(8) 0.004(6) 0.007(7) 0.004(7) C69 0.017(7) 0.046(8) 0.055(9) 0.014(7) 0.008(6) 0.002(6) C70 0.034(8) 0.036(8) 0.039(8) 0.000(6) 0.013(6) -0.001(6) C71 0.044(9) 0.062(10) 0.032(8) -0.014(7) 0.004(7) 0.002(7) C72 0.065(11) 0.038(9) 0.050(9) -0.011(7) 0.001(8) 0.011(8) C73 0.043(8) 0.030(7) 0.045(8) -0.007(7) -0.005(7) -0.006(6) C77 0.054(10) 0.036(9) 0.091(13) 0.019(9) -0.021(9) -0.004(7) C78 0.046(10) 0.048(10) 0.097(14) 0.005(10) -0.012(9) -0.010(8) C79 0.048(11) 0.064(12) 0.114(16) -0.002(12) 0.007(11) -0.019(9) C80 0.029(8) 0.060(11) 0.100(13) 0.014(10) 0.011(8) -0.008(8) C81 0.043(9) 0.051(10) 0.059(10) 0.002(8) 0.007(7) 0.010(8) C82 0.038(11) 0.19(3) 0.098(16) 0.034(18) -0.027(10) -0.012(14) C83 0.101(18) 0.14(2) 0.103(18) 0.066(17) -0.025(14) -0.033(16) C84 0.063(13) 0.079(14) 0.16(2) 0.062(15) -0.020(13) 0.004(11) C85 0.042(9) 0.047(10) 0.081(12) 0.000(9) -0.013(8) 0.010(8) C86 0.12(2) 0.15(3) 0.13(2) 0.05(2) -0.028(18) 0.04(2) C87 0.073(14) 0.045(11) 0.17(2) 0.025(13) -0.023(15) 0.001(10) C88 0.082(14) 0.048(11) 0.104(15) 0.015(11) -0.024(11) 0.021(10) C89 0.093(16) 0.060(12) 0.113(16) 0.013(12) 0.052(13) -0.002(11) C90 0.097(8) 0.039(6) 0.072(7) 0.021(6) 0.043(6) 0.020(6) C91 0.089(9) 0.027(7) 0.056(8) 0.011(6) 0.026(7) 0.011(7) C92 0.093(13) 0.026(8) 0.057(10) 0.004(7) 0.014(9) -0.008(8) C93 0.059(10) 0.040(9) 0.035(8) -0.003(7) 0.002(7) -0.010(7) C94 0.064(10) 0.056(10) 0.019(7) 0.001(7) 0.015(7) -0.028(8) C95 0.055(9) 0.040(8) 0.022(7) 0.013(6) -0.005(6) -0.020(7) C96 0.030(8) 0.068(11) 0.032(7) 0.001(7) 0.004(6) 0.001(7) C97 0.029(8) 0.086(13) 0.039(8) -0.010(9) -0.008(6) 0.005(8) C98 0.046(9) 0.046(9) 0.034(8) 0.005(7) 0.003(7) -0.009(7) C99 0.044(8) 0.033(8) 0.038(8) -0.004(6) 0.020(7) -0.012(6) C100 0.025(7) 0.073(11) 0.060(10) 0.008(9) 0.007(7) 0.021(7) C101 0.063(11) 0.024(8) 0.086(12) 0.006(8) 0.016(9) 0.009(7) C102 0.042(8) 0.034(8) 0.035(7) -0.006(6) 0.006(6) -0.009(6) C103 0.042(8) 0.041(9) 0.066(10) 0.004(8) 0.001(7) -0.007(7) C104 0.035(8) 0.042(8) 0.034(7) -0.002(6) 0.001(6) -0.004(6) C105 0.055(10) 0.050(9) 0.046(9) -0.021(8) 0.008(7) -0.009(8) C106 0.059(10) 0.022(7) 0.030(7) -0.006(6) 0.019(7) 0.000(6) C107 0.061(11) 0.037(9) 0.059(10) -0.016(7) 0.011(8) -0.032(8) C108 0.041(8) 0.045(9) 0.041(8) -0.005(7) 0.007(7) -0.011(7) C109 0.036(8) 0.038(8) 0.052(9) -0.009(7) 0.004(7) -0.002(6) C110 0.049(9) 0.027(7) 0.035(7) 0.007(6) 0.009(6) 0.000(6) C111 0.047(9) 0.054(10) 0.050(9) 0.005(8) 0.007(7) 0.003(7) C112 0.049(9) 0.039(8) 0.026(7) 0.012(6) 0.009(6) 0.004(7) C113 0.061(10) 0.035(8) 0.030(7) 0.008(6) 0.003(7) 0.008(7) C114 0.045(8) 0.021(7) 0.037(7) -0.002(6) 0.007(6) 0.001(6) C115 0.072(12) 0.047(9) 0.037(8) -0.006(7) -0.003(8) 0.017(8) C116 0.062(11) 0.072(12) 0.050(10) 0.010(9) 0.001(8) -0.002(9) C117 0.045(8) 0.044(8) 0.033(7) 0.000(7) 0.002(6) 0.004(7) C118 0.038(9) 0.114(15) 0.059(10) -0.005(11) 0.007(8) -0.022(10) As1 0.0438(10) 0.0344(9) 0.0481(9) 0.0022(7) 0.0028(7) 0.0094(7) O121 0.056(7) 0.045(6) 0.043(6) 0.009(5) -0.003(5) 0.019(5) O122 0.037(5) 0.037(5) 0.060(6) 0.014(5) 0.007(5) 0.004(4) O131 0.034(5) 0.052(6) 0.047(6) -0.010(5) 0.009(4) 0.014(5) O132 0.045(6) 0.039(6) 0.071(7) -0.010(5) 0.014(5) 0.009(5) O141 0.046(6) 0.030(5) 0.044(6) 0.007(4) -0.002(4) 0.012(4) O142 0.067(7) 0.028(5) 0.040(5) 0.000(4) -0.002(5) 0.015(5) C121 0.037(8) 0.055(9) 0.028(7) 0.014(7) -0.010(6) -0.006(7) C122 0.100(13) 0.039(9) 0.027(8) 0.001(7) -0.014(8) 0.014(9) C123 0.088(14) 0.068(12) 0.058(10) 0.026(10) -0.002(10) -0.022(11) C124 0.059(11) 0.060(11) 0.053(10) 0.003(8) 0.009(8) -0.011(9) C125 0.045(9) 0.037(8) 0.041(8) 0.007(7) 0.007(7) -0.001(7) C126 0.078(12) 0.038(8) 0.025(7) 0.004(6) -0.001(7) 0.009(8) C131 0.031(8) 0.035(8) 0.048(8) 0.005(7) 0.002(6) -0.003(6) C132 0.046(9) 0.037(8) 0.049(9) -0.002(7) -0.004(7) 0.013(7) C133 0.086(14) 0.062(12) 0.065(11) -0.008(9) -0.017(10) 0.000(10) C134 0.058(11) 0.050(10) 0.061(10) 0.003(9) -0.004(8) 0.006(8) C135 0.038(9) 0.063(11) 0.060(10) 0.021(9) 0.011(7) 0.008(8) C136 0.041(9) 0.063(11) 0.047(9) 0.027(8) 0.007(7) 0.023(8) C141 0.045(8) 0.027(7) 0.044(8) -0.007(6) 0.008(6) -0.004(6) C142 0.034(8) 0.042(9) 0.052(9) 0.011(7) 0.004(7) -0.001(6) C143 0.071(11) 0.069(12) 0.038(9) 0.004(9) -0.022(8) -0.009(9) C144 0.079(12) 0.036(9) 0.059(10) -0.015(8) -0.011(9) 0.002(8) C145 0.066(10) 0.029(8) 0.059(10) -0.002(7) 0.000(8) 0.016(7) C146 0.052(9) 0.037(8) 0.040(8) 0.018(7) 0.009(7) 0.004(7) As2 0.0441(10) 0.0297(9) 0.0419(9) -0.0029(6) 0.0072(7) -0.0037(6) O151 0.048(7) 0.059(7) 0.074(7) -0.009(6) 0.015(5) 0.001(5) O152 0.072(7) 0.035(6) 0.051(6) -0.015(5) 0.009(5) -0.007(5) O161 0.059(7) 0.050(6) 0.028(5) 0.011(4) -0.004(5) -0.001(5) O162 0.040(6) 0.046(6) 0.041(5) -0.011(5) -0.003(4) 0.009(5) O171 0.053(6) 0.018(5) 0.065(6) -0.004(4) 0.000(5) -0.018(4) O172 0.049(6) 0.023(5) 0.041(5) 0.004(4) 0.004(4) -0.007(4) C151 0.053(10) 0.042(9) 0.070(11) 0.009(8) 0.021(9) -0.007(8) C152 0.090(14) 0.071(13) 0.078(13) 0.017(11) 0.041(11) 0.036(11) C153 0.26(4) 0.047(14) 0.101(19) -0.002(13) 0.09(2) 0.062(18) C154 0.22(3) 0.053(13) 0.037(10) -0.015(10) 0.010(15) 0.042(16) C155 0.094(13) 0.051(10) 0.042(9) -0.013(8) -0.012(9) 0.024(9) C156 0.099(14) 0.030(8) 0.028(8) -0.004(6) -0.002(8) 0.011(8) C161 0.064(11) 0.029(8) 0.050(9) 0.000(7) 0.000(8) -0.008(7) C162 0.081(13) 0.088(14) 0.038(9) 0.010(9) -0.012(8) -0.002(11) C163 0.086(15) 0.078(14) 0.085(15) 0.010(12) -0.031(12) 0.017(11) C164 0.096(16) 0.119(19) 0.061(12) -0.020(13) 0.004(12) -0.007(14) C165 0.051(10) 0.051(10) 0.051(9) 0.000(8) -0.004(7) 0.015(7) C166 0.070(12) 0.046(9) 0.047(10) -0.020(8) -0.016(9) 0.001(8) C171 0.032(8) 0.032(8) 0.045(8) 0.007(6) -0.014(6) 0.000(6) C172 0.059(10) 0.058(11) 0.070(11) 0.013(9) -0.017(9) -0.027(9) C173 0.039(9) 0.044(9) 0.066(11) 0.010(8) -0.012(7) -0.006(7) C174 0.051(10) 0.052(10) 0.061(10) -0.010(8) 0.001(8) -0.003(8) C175 0.028(7) 0.042(8) 0.065(10) 0.016(8) 0.007(7) -0.003(6) C176 0.031(8) 0.035(8) 0.054(9) -0.010(7) -0.004(7) -0.001(6) As3 0.0443(9) 0.0329(9) 0.0405(9) -0.0038(7) 0.0053(7) 0.0058(6) O181 0.070(8) 0.042(6) 0.046(6) -0.005(5) -0.005(5) 0.014(5) O182 0.038(5) 0.052(6) 0.035(5) -0.014(5) 0.001(4) -0.008(5) O191 0.040(6) 0.042(6) 0.060(6) -0.002(5) 0.008(5) 0.010(4) O192 0.049(6) 0.048(6) 0.061(7) 0.005(5) 0.012(5) 0.015(5) O201 0.054(6) 0.033(5) 0.053(6) -0.004(5) -0.002(5) 0.018(4) O202 0.051(6) 0.031(5) 0.048(6) -0.002(5) 0.000(5) 0.005(4) C181 0.059(11) 0.041(9) 0.051(10) -0.006(7) 0.001(8) 0.027(8) C182 0.059(11) 0.068(11) 0.054(10) -0.028(9) -0.007(8) 0.012(9) C183 0.104(18) 0.058(12) 0.097(16) -0.022(11) -0.020(13) 0.005(11) C184 0.066(12) 0.068(12) 0.086(14) 0.025(11) -0.018(11) -0.006(10) C185 0.059(11) 0.046(10) 0.056(10) 0.017(8) -0.013(8) -0.009(8) C186 0.055(10) 0.035(8) 0.044(9) 0.006(7) -0.012(8) 0.003(7) C191 0.045(9) 0.040(8) 0.040(8) -0.011(7) 0.022(7) -0.016(7) C192 0.086(13) 0.037(9) 0.049(9) -0.001(8) -0.003(9) 0.013(8) C193 0.065(11) 0.064(11) 0.035(8) 0.006(8) 0.015(8) -0.006(9) C194 0.074(13) 0.054(10) 0.058(11) 0.008(9) -0.002(9) -0.020(9) C195 0.059(11) 0.079(13) 0.046(9) -0.015(9) 0.001(8) -0.017(9) C196 0.048(10) 0.067(11) 0.040(8) -0.011(8) 0.010(7) -0.010(8) C201 0.030(8) 0.057(10) 0.037(8) -0.006(7) 0.002(6) 0.007(7) C202 0.055(10) 0.052(9) 0.037(8) -0.006(7) -0.006(7) 0.006(8) C203 0.043(9) 0.048(9) 0.064(10) -0.001(8) -0.020(7) 0.011(7) C204 0.041(9) 0.048(9) 0.058(9) -0.019(8) -0.008(7) -0.010(7) C205 0.038(8) 0.054(9) 0.050(9) -0.016(8) 0.002(7) -0.010(7) C206 0.031(7) 0.032(8) 0.050(9) 0.003(7) 0.011(6) 0.005(6) As4 0.0434(10) 0.0403(10) 0.0504(10) -0.0020(7) 0.0037(7) 0.0074(7) O211 0.065(7) 0.070(8) 0.042(6) 0.018(6) -0.002(5) 0.003(6) O212 0.049(6) 0.048(6) 0.051(6) 0.006(5) 0.007(5) 0.008(5) O221 0.036(6) 0.056(6) 0.051(6) -0.023(5) 0.003(4) 0.004(5) O222 0.037(6) 0.036(6) 0.073(7) -0.009(5) 0.009(5) 0.002(4) O231 0.066(7) 0.026(5) 0.045(6) 0.002(4) -0.004(5) 0.019(5) O232 0.061(6) 0.027(5) 0.042(6) 0.000(4) -0.004(5) -0.002(4) C211 0.057(10) 0.063(11) 0.035(8) 0.005(8) 0.009(8) 0.018(8) C212 0.078(13) 0.074(12) 0.052(10) -0.001(10) -0.005(9) -0.011(10) C213 0.107(18) 0.103(17) 0.081(14) 0.022(13) -0.009(13) -0.037(15) C214 0.072(13) 0.081(13) 0.047(10) 0.005(10) -0.015(9) 0.001(10) C215 0.083(13) 0.049(10) 0.076(12) -0.014(10) -0.019(10) -0.006(10) C216 0.071(12) 0.080(13) 0.032(8) -0.001(8) 0.006(8) -0.026(10) C221 0.040(8) 0.037(8) 0.042(8) 0.002(7) -0.004(7) 0.005(7) C222 0.070(12) 0.056(10) 0.031(8) 0.005(7) 0.014(7) 0.005(8) C223 0.048(10) 0.073(12) 0.048(9) -0.006(8) -0.009(7) 0.007(9) C224 0.053(10) 0.054(10) 0.057(10) 0.011(8) -0.010(8) -0.008(8) C225 0.045(9) 0.036(8) 0.054(9) 0.015(7) 0.009(7) 0.012(7) C226 0.052(10) 0.037(8) 0.055(9) 0.008(7) 0.001(7) -0.002(7) C231 0.042(8) 0.039(8) 0.045(9) 0.005(7) -0.003(7) 0.004(7) C232 0.032(8) 0.053(10) 0.065(10) 0.008(9) 0.000(7) 0.003(7) C233 0.097(14) 0.057(11) 0.062(11) -0.003(9) -0.015(10) 0.029(10) C234 0.113(15) 0.052(11) 0.051(10) -0.018(8) -0.026(10) 0.019(10) C235 0.074(11) 0.038(9) 0.049(9) -0.008(8) -0.009(8) -0.001(8) C236 0.054(9) 0.037(8) 0.045(9) -0.010(7) -0.003(7) -0.008(7) _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 Cu1 N1 2.008(10) . ? Cu1 N6 2.014(11) . ? Cu1 N5 2.033(11) . ? Cu1 N2 2.035(10) . ? Cu2 N4 2.002(14) . ? Cu2 N7 2.009(10) . ? Cu2 N3 2.035(12) . ? Cu2 N8 2.091(13) . ? N1 C6 1.336(15) . ? N1 C2 1.340(17) . ? N2 C10 1.313(15) . ? N2 C13 1.333(15) . ? N3 C17 1.34(2) . ? N3 C21 1.378(19) . ? N4 C28 1.35(2) . ? N4 C25 1.356(19) . ? N5 C35 1.351(16) . ? N5 C31 1.360(18) . ? N6 C42 1.348(17) . ? N6 C39 1.409(17) . ? N7 C46 1.317(15) . ? N7 C50 1.364(15) . ? N8 C57 1.352(17) . ? N8 C54 1.399(16) . ? C1 C2 1.480(19) . ? C2 C3 1.43(2) . ? C3 C4 1.41(2) . ? C4 C5 1.344(19) . ? C5 C6 1.422(18) . ? C5 C7 1.463(19) . ? C6 C10 1.435(16) . ? C7 C8 1.311(18) . ? C8 C9 1.479(18) . ? C9 C11 1.379(18) . ? C9 C10 1.461(17) . ? C11 C12 1.332(17) . ? C12 C13 1.387(17) . ? C13 C14 1.509(17) . ? C14 C15 1.48(2) . ? C15 C16 1.38(3) . ? C16 C17 1.59(3) . ? C17 C18 1.34(2) . ? C18 C19 1.44(2) . ? C19 C20 1.35(2) . ? C20 C21 1.39(2) . ? C20 C22 1.50(3) . ? C21 C25 1.44(2) . ? C22 C23 1.40(3) . ? C23 C24 1.39(3) . ? C24 C25 1.40(2) . ? C24 C26 1.41(3) . ? C26 C27 1.39(3) . ? C27 C28 1.38(2) . ? C28 C29 1.46(2) . ? C30 C31 1.48(2) . ? C31 C32 1.382(19) . ? C32 C33 1.31(2) . ? C33 C34 1.43(2) . ? C34 C35 1.380(18) . ? C34 C36 1.43(2) . ? C35 C39 1.41(2) . ? C36 C37 1.35(2) . ? C37 C38 1.43(2) . ? C38 C40 1.37(2) . ? C38 C39 1.425(19) . ? C40 C41 1.295(19) . ? C41 C42 1.429(19) . ? C42 C43 1.536(19) . ? C43 C44 1.60(2) . ? C44 C45 1.527(19) . ? C45 C46 1.499(19) . ? C46 C47 1.399(19) . ? C47 C48 1.37(2) . ? C48 C49 1.438(18) . ? C49 C50 1.370(18) . ? C49 C51 1.406(18) . ? C50 C54 1.437(18) . ? C51 C52 1.363(19) . ? C52 C53 1.426(19) . ? C53 C54 1.340(18) . ? C53 C55 1.442(18) . ? C55 C56 1.394(19) . ? C56 C57 1.37(2) . ? C57 C58 1.49(2) . ? Cu3 N14 2.004(11) . ? Cu3 N13 2.016(11) . ? Cu3 N10 2.045(11) . ? Cu3 N9 2.054(11) . ? Cu4 N15 1.974(11) . ? Cu4 N12 2.042(13) . ? Cu4 N11 2.065(12) . ? Cu4 N16 2.085(11) . ? N9 C62 1.331(17) . ? N9 C66 1.345(16) . ? N10 C70 1.361(16) . ? N10 C73 1.379(16) . ? N11 C77 1.304(18) . ? N11 C81 1.385(18) . ? N12 C88 1.31(2) . ? N12 C85 1.395(19) . ? N13 C91 1.319(17) . ? N13 C95 1.361(17) . ? N14 C102 1.359(16) . ? N14 C99 1.366(15) . ? N15 C106 1.340(15) . ? N15 C110 1.402(16) . ? N16 C117 1.309(16) . ? N16 C114 1.351(16) . ? C61 C62 1.487(19) . ? C62 C63 1.389(19) . ? C63 C64 1.368(19) . ? C64 C65 1.400(18) . ? C65 C66 1.377(17) . ? C65 C67 1.451(18) . ? C66 C70 1.454(18) . ? C67 C68 1.324(18) . ? C68 C69 1.478(18) . ? C69 C70 1.358(17) . ? C69 C71 1.408(19) . ? C71 C72 1.38(2) . ? C72 C73 1.368(19) . ? C73 C74 1.495(18) . ? C74 C75 1.54(3) . ? C75 C76 1.50(4) . ? C76 C77 1.56(3) . ? C75A C76A 1.55(3) . ? C76A C77 1.60(3) . ? C77 C78 1.41(2) . ? C78 C79 1.35(2) . ? C79 C80 1.39(2) . ? C80 C81 1.37(2) . ? C80 C82 1.49(2) . ? C81 C85 1.41(2) . ? C82 C83 1.31(3) . ? C83 C84 1.45(3) . ? C84 C85 1.41(2) . ? C84 C86 1.42(3) . ? C86 C87 1.38(3) . ? C87 C88 1.39(3) . ? C88 C89 1.55(3) . ? C90 C91 1.39(2) . ? C91 C92 1.445(19) . ? C92 C93 1.32(2) . ? C93 C94 1.43(2) . ? C94 C95 1.420(17) . ? C94 C96 1.425(19) . ? C95 C99 1.484(19) . ? C96 C97 1.35(2) . ? C97 C98 1.41(2) . ? C98 C99 1.355(18) . ? C98 C100 1.39(2) . ? C100 C101 1.39(2) . ? C101 C102 1.402(19) . ? C102 C103 1.503(18) . ? C103 C104 1.523(18) . ? C104 C105 1.484(18) . ? C105 C106 1.502(18) . ? C106 C107 1.43(2) . ? C107 C108 1.293(19) . ? C108 C109 1.428(18) . ? C109 C110 1.385(18) . ? C109 C111 1.431(18) . ? C110 C114 1.433(17) . ? C111 C112 1.336(18) . ? C112 C113 1.419(19) . ? C113 C115 1.389(19) . ? C113 C114 1.432(18) . ? C115 C116 1.40(2) . ? C116 C117 1.40(2) . ? C117 C118 1.520(19) . ? As1 O132 1.815(10) . ? As1 O122 1.823(9) . ? As1 O141 1.828(8) . ? As1 O121 1.828(9) . ? As1 O142 1.830(9) . ? As1 O131 1.848(9) . ? O121 C121 1.344(16) . ? O122 C126 1.408(15) . ? O131 C131 1.356(15) . ? O132 C136 1.377(19) . ? O141 C141 1.378(15) . ? O142 C146 1.368(15) . ? C121 C122 1.366(18) . ? C121 C126 1.429(19) . ? C122 C123 1.42(2) . ? C123 C124 1.42(2) . ? C124 C125 1.364(19) . ? C125 C126 1.36(2) . ? C131 C132 1.358(18) . ? C131 C136 1.417(19) . ? C132 C133 1.38(2) . ? C133 C134 1.45(2) . ? C134 C135 1.36(2) . ? C135 C136 1.40(2) . ? C141 C142 1.356(18) . ? C141 C146 1.414(18) . ? C142 C143 1.41(2) . ? C143 C144 1.35(2) . ? C144 C145 1.37(2) . ? C145 C146 1.341(19) . ? As2 O172 1.824(8) . ? As2 O171 1.827(8) . ? As2 O161 1.832(9) . ? As2 O151 1.834(10) . ? As2 O162 1.847(9) . ? As2 O152 1.856(9) . ? O151 C151 1.400(18) . ? O152 C156 1.350(17) . ? O161 C161 1.358(17) . ? O162 C166 1.384(17) . ? O171 C171 1.372(15) . ? O172 C176 1.341(15) . ? C151 C156 1.33(2) . ? C151 C152 1.34(2) . ? C152 C153 1.37(3) . ? C153 C154 1.42(4) . ? C154 C155 1.40(3) . ? C155 C156 1.44(2) . ? C161 C166 1.38(2) . ? C161 C162 1.41(2) . ? C162 C163 1.42(2) . ? C163 C164 1.33(3) . ? C164 C165 1.43(2) . ? C165 C166 1.41(2) . ? C171 C172 1.360(19) . ? C171 C176 1.413(18) . ? C172 C173 1.33(2) . ? C173 C174 1.37(2) . ? C174 C175 1.42(2) . ? C175 C176 1.392(19) . ? As3 O201 1.802(9) . ? As3 O202 1.820(9) . ? As3 O192 1.823(10) . ? As3 O191 1.824(9) . ? As3 O182 1.837(9) . ? As3 O181 1.841(10) . ? O181 C181 1.398(18) . ? O182 C186 1.379(16) . ? O191 C191 1.379(15) . ? O192 C196 1.387(17) . ? O201 C201 1.363(16) . ? O202 C206 1.369(15) . ? C181 C182 1.32(2) . ? C181 C186 1.340(19) . ? C182 C183 1.40(2) . ? C183 C184 1.38(3) . ? C184 C185 1.36(2) . ? C185 C186 1.36(2) . ? C191 C192 1.38(2) . ? C191 C196 1.41(2) . ? C192 C193 1.41(2) . ? C193 C194 1.38(2) . ? C194 C195 1.40(2) . ? C195 C196 1.38(2) . ? C201 C206 1.404(19) . ? C201 C202 1.406(19) . ? C202 C203 1.401(19) . ? C203 C204 1.36(2) . ? C204 C205 1.41(2) . ? C205 C206 1.357(18) . ? As4 O211 1.814(10) . ? As4 O232 1.816(9) . ? As4 O222 1.831(9) . ? As4 O221 1.836(9) . ? As4 O212 1.847(10) . ? As4 O231 1.847(9) . ? O211 C211 1.359(18) . ? O212 C216 1.351(18) . ? O221 C221 1.331(16) . ? O222 C226 1.390(17) . ? O231 C231 1.369(16) . ? O232 C236 1.364(16) . ? C211 C212 1.33(2) . ? C211 C216 1.41(2) . ? C212 C213 1.43(2) . ? C213 C214 1.29(3) . ? C214 C215 1.40(2) . ? C215 C216 1.34(2) . ? C221 C222 1.352(19) . ? C221 C226 1.44(2) . ? C222 C223 1.39(2) . ? C223 C224 1.41(2) . ? C224 C225 1.35(2) . ? C225 C226 1.373(19) . ? C231 C232 1.346(19) . ? C231 C236 1.394(19) . ? C232 C233 1.37(2) . ? C233 C234 1.37(2) . ? C234 C235 1.40(2) . ? C235 C236 1.378(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 N1 Cu1 N6 119.5(4) . . ? N1 Cu1 N5 123.8(4) . . ? N6 Cu1 N5 82.2(4) . . ? N1 Cu1 N2 81.9(4) . . ? N6 Cu1 N2 135.0(4) . . ? N5 Cu1 N2 120.3(4) . . ? N4 Cu2 N7 132.6(5) . . ? N4 Cu2 N3 82.6(5) . . ? N7 Cu2 N3 134.4(4) . . ? N4 Cu2 N8 111.0(5) . . ? N7 Cu2 N8 82.5(4) . . ? N3 Cu2 N8 114.7(4) . . ? C6 N1 C2 117.5(11) . . ? C6 N1 Cu1 112.6(8) . . ? C2 N1 Cu1 129.8(9) . . ? C10 N2 C13 118.7(11) . . ? C10 N2 Cu1 110.8(8) . . ? C13 N2 Cu1 130.4(9) . . ? C17 N3 C21 114.5(14) . . ? C17 N3 Cu2 133.5(11) . . ? C21 N3 Cu2 111.2(10) . . ? C28 N4 C25 118.1(14) . . ? C28 N4 Cu2 129.0(11) . . ? C25 N4 Cu2 111.8(10) . . ? C35 N5 C31 116.2(12) . . ? C35 N5 Cu1 112.8(9) . . ? C31 N5 Cu1 130.9(9) . . ? C42 N6 C39 117.9(12) . . ? C42 N6 Cu1 130.5(9) . . ? C39 N6 Cu1 111.2(9) . . ? C46 N7 C50 117.4(11) . . ? C46 N7 Cu2 129.6(9) . . ? C50 N7 Cu2 113.0(8) . . ? C57 N8 C54 119.0(12) . . ? C57 N8 Cu2 131.1(9) . . ? C54 N8 Cu2 109.8(9) . . ? N1 C2 C3 121.6(14) . . ? N1 C2 C1 117.0(13) . . ? C3 C2 C1 121.4(14) . . ? C4 C3 C2 119.0(15) . . ? C5 C4 C3 118.7(15) . . ? C4 C5 C6 118.8(13) . . ? C4 C5 C7 122.1(14) . . ? C6 C5 C7 118.6(12) . . ? N1 C6 C5 124.1(11) . . ? N1 C6 C10 115.7(10) . . ? C5 C6 C10 120.2(11) . . ? C8 C7 C5 122.3(12) . . ? C7 C8 C9 121.6(12) . . ? C11 C9 C10 117.6(12) . . ? C11 C9 C8 124.7(12) . . ? C10 C9 C8 117.6(12) . . ? N2 C10 C6 118.9(10) . . ? N2 C10 C9 121.6(11) . . ? C6 C10 C9 119.3(11) . . ? C12 C11 C9 118.3(12) . . ? C11 C12 C13 121.8(12) . . ? N2 C13 C12 121.7(12) . . ? N2 C13 C14 117.0(12) . . ? C12 C13 C14 121.3(12) . . ? C15 C14 C13 116.0(14) . . ? C16 C15 C14 119.6(19) . . ? C15 C16 C17 121.2(19) . . ? N3 C17 C18 128.3(17) . . ? N3 C17 C16 116.2(14) . . ? C18 C17 C16 114.8(17) . . ? C17 C18 C19 115.3(17) . . ? C20 C19 C18 119.1(16) . . ? C19 C20 C21 120.3(16) . . ? C19 C20 C22 119.8(19) . . ? C21 C20 C22 119.9(19) . . ? N3 C21 C20 122.2(16) . . ? N3 C21 C25 115.5(14) . . ? C20 C21 C25 122.4(16) . . ? C23 C22 C20 116(2) . . ? C24 C23 C22 122(2) . . ? C23 C24 C25 123.1(19) . . ? C23 C24 C26 123(2) . . ? C25 C24 C26 113.4(18) . . ? N4 C25 C24 125.7(16) . . ? N4 C25 C21 117.9(14) . . ? C24 C25 C21 116.4(16) . . ? C27 C26 C24 122.5(19) . . ? C28 C27 C26 118.5(19) . . ? N4 C28 C27 121.8(17) . . ? N4 C28 C29 113.9(15) . . ? C27 C28 C29 124.2(18) . . ? N5 C31 C32 121.6(14) . . ? N5 C31 C30 115.3(13) . . ? C32 C31 C30 123.1(15) . . ? C33 C32 C31 122.4(15) . . ? C32 C33 C34 118.1(15) . . ? C35 C34 C36 120.6(14) . . ? C35 C34 C33 117.1(14) . . ? C36 C34 C33 122.3(14) . . ? N5 C35 C34 124.3(13) . . ? N5 C35 C39 116.9(12) . . ? C34 C35 C39 118.7(13) . . ? C37 C36 C34 119.8(14) . . ? C36 C37 C38 122.7(15) . . ? C40 C38 C39 117.5(13) . . ? C40 C38 C37 126.7(14) . . ? C39 C38 C37 115.9(15) . . ? N6 C39 C35 116.8(12) . . ? N6 C39 C38 121.0(14) . . ? C35 C39 C38 122.2(13) . . ? C41 C40 C38 121.8(14) . . ? C40 C41 C42 122.1(14) . . ? N6 C42 C41 119.6(13) . . ? N6 C42 C43 116.6(12) . . ? C41 C42 C43 123.8(12) . . ? C42 C43 C44 107.1(12) . . ? C45 C44 C43 111.0(12) . . ? C46 C45 C44 114.0(12) . . ? N7 C46 C47 122.0(13) . . ? N7 C46 C45 118.4(12) . . ? C47 C46 C45 119.6(13) . . ? C48 C47 C46 120.9(13) . . ? C47 C48 C49 117.9(13) . . ? C50 C49 C51 122.3(12) . . ? C50 C49 C48 116.2(12) . . ? C51 C49 C48 121.5(12) . . ? N7 C50 C49 125.6(12) . . ? N7 C50 C54 118.0(12) . . ? C49 C50 C54 116.3(11) . . ? C52 C51 C49 120.3(12) . . ? C51 C52 C53 118.3(13) . . ? C54 C53 C52 120.8(13) . . ? C54 C53 C55 119.9(13) . . ? C52 C53 C55 119.2(12) . . ? C53 C54 N8 121.8(13) . . ? C53 C54 C50 121.7(12) . . ? N8 C54 C50 116.5(12) . . ? C56 C55 C53 116.0(12) . . ? C57 C56 C55 122.3(14) . . ? N8 C57 C56 120.4(13) . . ? N8 C57 C58 116.1(12) . . ? C56 C57 C58 123.5(13) . . ? N14 Cu3 N13 83.1(4) . . ? N14 Cu3 N10 136.6(4) . . ? N13 Cu3 N10 119.4(4) . . ? N14 Cu3 N9 118.2(4) . . ? N13 Cu3 N9 123.5(4) . . ? N10 Cu3 N9 81.7(4) . . ? N15 Cu4 N12 132.4(5) . . ? N15 Cu4 N11 137.0(5) . . ? N12 Cu4 N11 83.6(5) . . ? N15 Cu4 N16 82.8(4) . . ? N12 Cu4 N16 108.9(5) . . ? N11 Cu4 N16 110.0(4) . . ? C62 N9 C66 118.1(12) . . ? C62 N9 Cu3 129.4(9) . . ? C66 N9 Cu3 112.6(9) . . ? C70 N10 C73 119.5(11) . . ? C70 N10 Cu3 111.7(8) . . ? C73 N10 Cu3 128.7(9) . . ? C77 N11 C81 120.0(13) . . ? C77 N11 Cu4 129.6(11) . . ? C81 N11 Cu4 109.9(10) . . ? C88 N12 C85 118.6(15) . . ? C88 N12 Cu4 132.1(13) . . ? C85 N12 Cu4 109.0(10) . . ? C91 N13 C95 118.0(12) . . ? C91 N13 Cu3 131.0(10) . . ? C95 N13 Cu3 111.0(9) . . ? C102 N14 C99 114.3(11) . . ? C102 N14 Cu3 130.9(9) . . ? C99 N14 Cu3 114.5(8) . . ? C106 N15 C110 116.2(11) . . ? C106 N15 Cu4 130.1(9) . . ? C110 N15 Cu4 113.7(8) . . ? C117 N16 C114 118.9(12) . . ? C117 N16 Cu4 131.6(10) . . ? C114 N16 Cu4 109.3(9) . . ? N9 C62 C63 120.9(12) . . ? N9 C62 C61 117.8(13) . . ? C63 C62 C61 121.2(14) . . ? C64 C63 C62 121.6(13) . . ? C63 C64 C65 117.4(13) . . ? C66 C65 C64 118.0(12) . . ? C66 C65 C67 119.2(12) . . ? C64 C65 C67 122.7(12) . . ? N9 C66 C65 123.9(12) . . ? N9 C66 C70 116.4(11) . . ? C65 C66 C70 119.6(11) . . ? C68 C67 C65 121.2(13) . . ? C67 C68 C69 120.3(13) . . ? C70 C69 C71 120.0(12) . . ? C70 C69 C68 118.9(13) . . ? C71 C69 C68 121.1(12) . . ? C69 C70 N10 121.9(12) . . ? C69 C70 C66 120.5(12) . . ? N10 C70 C66 117.5(11) . . ? C72 C71 C69 116.4(12) . . ? C73 C72 C71 123.3(14) . . ? C72 C73 N10 118.6(13) . . ? C72 C73 C74 123.1(13) . . ? N10 C73 C74 118.3(12) . . ? C73 C74 C75 109.3(14) . . ? C76 C75 C74 111(2) . . ? C75 C76 C77 107(2) . . ? C75A C76A C77 105.2(19) . . ? N11 C77 C78 121.3(14) . . ? N11 C77 C76 119.7(16) . . ? C78 C77 C76 117.2(17) . . ? N11 C77 C76A 115.5(15) . . ? C78 C77 C76A 118.2(15) . . ? C76 C77 C76A 36.5(12) . . ? C79 C78 C77 120.7(16) . . ? C78 C79 C80 117.0(16) . . ? C81 C80 C79 121.8(16) . . ? C81 C80 C82 116.9(17) . . ? C79 C80 C82 120.8(18) . . ? C80 C81 N11 119.0(14) . . ? C80 C81 C85 123.5(15) . . ? N11 C81 C85 117.3(14) . . ? C83 C82 C80 121(2) . . ? C82 C83 C84 120(2) . . ? C85 C84 C86 113.5(19) . . ? C85 C84 C83 119.9(18) . . ? C86 C84 C83 126(2) . . ? N12 C85 C81 119.7(13) . . ? N12 C85 C84 122.6(16) . . ? C81 C85 C84 117.3(16) . . ? C87 C86 C84 125(2) . . ? C86 C87 C88 115(2) . . ? N12 C88 C87 124.6(19) . . ? N12 C88 C89 116.1(16) . . ? C87 C88 C89 118.8(18) . . ? N13 C91 C90 117.2(13) . . ? N13 C91 C92 121.0(14) . . ? C90 C91 C92 121.5(13) . . ? C93 C92 C91 121.0(14) . . ? C92 C93 C94 120.4(13) . . ? C95 C94 C96 120.8(15) . . ? C95 C94 C93 115.2(14) . . ? C96 C94 C93 124.0(13) . . ? N13 C95 C94 124.5(13) . . ? N13 C95 C99 118.7(11) . . ? C94 C95 C99 116.8(13) . . ? C97 C96 C94 119.1(14) . . ? C96 C97 C98 123.1(14) . . ? C99 C98 C100 116.8(13) . . ? C99 C98 C97 119.8(14) . . ? C100 C98 C97 123.3(14) . . ? C98 C99 N14 127.0(13) . . ? C98 C99 C95 120.1(12) . . ? N14 C99 C95 112.7(11) . . ? C101 C100 C98 120.0(13) . . ? C100 C101 C102 118.4(13) . . ? N14 C102 C101 123.3(12) . . ? N14 C102 C103 116.9(12) . . ? C101 C102 C103 119.7(12) . . ? C102 C103 C104 112.8(11) . . ? C105 C104 C103 113.8(11) . . ? C104 C105 C106 114.2(12) . . ? N15 C106 C107 120.5(12) . . ? N15 C106 C105 116.3(13) . . ? C107 C106 C105 123.1(12) . . ? C108 C107 C106 122.7(14) . . ? C107 C108 C109 120.1(14) . . ? C110 C109 C108 115.9(12) . . ? C110 C109 C111 118.9(13) . . ? C108 C109 C111 125.2(13) . . ? C109 C110 N15 124.6(12) . . ? C109 C110 C114 120.9(12) . . ? N15 C110 C114 114.5(12) . . ? C112 C111 C109 121.6(14) . . ? C111 C112 C113 121.1(13) . . ? C115 C113 C112 123.3(13) . . ? C115 C113 C114 117.4(14) . . ? C112 C113 C114 119.3(12) . . ? N16 C114 C113 122.4(12) . . ? N16 C114 C110 119.6(12) . . ? C113 C114 C110 118.0(12) . . ? C113 C115 C116 118.4(14) . . ? C115 C116 C117 119.8(15) . . ? N16 C117 C116 122.7(14) . . ? N16 C117 C118 117.4(13) . . ? C116 C117 C118 119.9(14) . . ? O132 As1 O122 176.4(5) . . ? O132 As1 O141 93.0(4) . . ? O122 As1 O141 88.0(4) . . ? O132 As1 O121 90.8(5) . . ? O122 As1 O121 88.6(4) . . ? O141 As1 O121 173.0(4) . . ? O132 As1 O142 88.8(4) . . ? O122 As1 O142 94.7(4) . . ? O141 As1 O142 88.2(4) . . ? O121 As1 O142 86.0(4) . . ? O132 As1 O131 88.7(4) . . ? O122 As1 O131 87.9(4) . . ? O141 As1 O131 90.8(4) . . ? O121 As1 O131 95.2(4) . . ? O142 As1 O131 177.2(4) . . ? C121 O121 As1 111.7(8) . . ? C126 O122 As1 111.0(8) . . ? C131 O131 As1 111.1(8) . . ? C136 O132 As1 110.7(8) . . ? C141 O141 As1 111.5(8) . . ? C146 O142 As1 110.7(8) . . ? O121 C121 C122 126.2(13) . . ? O121 C121 C126 115.5(12) . . ? C122 C121 C126 118.0(14) . . ? C121 C122 C123 118.9(15) . . ? C122 C123 C124 121.1(15) . . ? C125 C124 C123 118.9(15) . . ? C126 C125 C124 119.8(14) . . ? C125 C126 O122 124.7(13) . . ? C125 C126 C121 122.8(13) . . ? O122 C126 C121 112.6(13) . . ? O131 C131 C132 124.7(12) . . ? O131 C131 C136 114.2(13) . . ? C132 C131 C136 121.1(14) . . ? C131 C132 C133 120.7(14) . . ? C132 C133 C134 119.1(15) . . ? C135 C134 C133 119.1(15) . . ? C134 C135 C136 121.5(15) . . ? O132 C136 C135 126.4(13) . . ? O132 C136 C131 115.2(13) . . ? C135 C136 C131 118.3(16) . . ? C142 C141 O141 124.1(12) . . ? C142 C141 C146 122.5(13) . . ? O141 C141 C146 113.4(12) . . ? C141 C142 C143 114.4(13) . . ? C144 C143 C142 123.2(14) . . ? C143 C144 C145 120.9(15) . . ? C146 C145 C144 118.5(13) . . ? C145 C146 O142 124.3(12) . . ? C145 C146 C141 120.3(13) . . ? O142 C146 C141 115.3(13) . . ? O172 As2 O171 88.3(4) . . ? O172 As2 O161 176.0(4) . . ? O171 As2 O161 88.4(4) . . ? O172 As2 O151 94.0(4) . . ? O171 As2 O151 87.5(5) . . ? O161 As2 O151 88.2(5) . . ? O172 As2 O162 89.2(4) . . ? O171 As2 O162 97.3(4) . . ? O161 As2 O162 88.9(4) . . ? O151 As2 O162 174.3(5) . . ? O172 As2 O152 90.6(4) . . ? O171 As2 O152 175.7(4) . . ? O161 As2 O152 92.9(4) . . ? O151 As2 O152 88.4(5) . . ? O162 As2 O152 86.9(4) . . ? C151 O151 As2 108.2(9) . . ? C156 O152 As2 107.7(10) . . ? C161 O161 As2 109.2(8) . . ? C166 O162 As2 108.9(9) . . ? C171 O171 As2 110.6(7) . . ? C176 O172 As2 111.1(8) . . ? C156 C151 C152 123.2(18) . . ? C156 C151 O151 114.6(13) . . ? C152 C151 O151 122.1(17) . . ? C151 C152 C153 120(2) . . ? C152 C153 C154 119(2) . . ? C155 C154 C153 123(2) . . ? C154 C155 C156 113.9(19) . . ? C151 C156 O152 118.8(14) . . ? C151 C156 C155 121.8(16) . . ? O152 C156 C155 119.2(16) . . ? O161 C161 C166 117.0(14) . . ? O161 C161 C162 122.7(14) . . ? C166 C161 C162 120.3(16) . . ? C161 C162 C163 116.6(16) . . ? C164 C163 C162 123.5(18) . . ? C163 C164 C165 120(2) . . ? C166 C165 C164 117.1(16) . . ? C161 C166 O162 114.7(14) . . ? C161 C166 C165 122.1(15) . . ? O162 C166 C165 123.2(14) . . ? C172 C171 O171 126.7(12) . . ? C172 C171 C176 119.4(13) . . ? O171 C171 C176 113.9(11) . . ? C173 C172 C171 122.0(15) . . ? C172 C173 C174 120.9(15) . . ? C173 C174 C175 120.2(15) . . ? C176 C175 C174 117.8(13) . . ? O172 C176 C175 125.0(12) . . ? O172 C176 C171 115.4(12) . . ? C175 C176 C171 119.6(12) . . ? O201 As3 O202 89.0(4) . . ? O201 As3 O192 88.0(4) . . ? O202 As3 O192 95.2(4) . . ? O201 As3 O191 176.4(4) . . ? O202 As3 O191 91.0(4) . . ? O192 As3 O191 88.4(4) . . ? O201 As3 O182 96.1(4) . . ? O202 As3 O182 88.3(4) . . ? O192 As3 O182 174.7(4) . . ? O191 As3 O182 87.5(4) . . ? O201 As3 O181 87.9(4) . . ? O202 As3 O181 174.8(4) . . ? O192 As3 O181 88.9(5) . . ? O191 As3 O181 92.4(4) . . ? O182 As3 O181 88.0(4) . . ? C181 O181 As3 109.6(8) . . ? C186 O182 As3 109.1(8) . . ? C191 O191 As3 112.3(9) . . ? C196 O192 As3 110.6(8) . . ? C201 O201 As3 109.5(8) . . ? C206 O202 As3 110.6(8) . . ? C182 C181 C186 123.5(16) . . ? C182 C181 O181 121.6(14) . . ? C186 C181 O181 114.8(14) . . ? C181 C182 C183 116.6(16) . . ? C184 C183 C182 120.8(18) . . ? C185 C184 C183 119.6(18) . . ? C186 C185 C184 118.5(17) . . ? C181 C186 C185 120.8(15) . . ? C181 C186 O182 117.1(14) . . ? C185 C186 O182 122.1(14) . . ? O191 C191 C192 125.9(14) . . ? O191 C191 C196 112.9(13) . . ? C192 C191 C196 120.7(13) . . ? C191 C192 C193 116.8(15) . . ? C194 C193 C192 122.7(15) . . ? C193 C194 C195 119.8(16) . . ? C196 C195 C194 118.7(17) . . ? C195 C196 O192 123.9(15) . . ? C195 C196 C191 120.8(16) . . ? O192 C196 C191 115.3(12) . . ? O201 C201 C206 116.4(12) . . ? O201 C201 C202 124.0(13) . . ? C206 C201 C202 119.5(13) . . ? C203 C202 C201 117.4(14) . . ? C204 C203 C202 122.1(14) . . ? C203 C204 C205 120.4(13) . . ? C206 C205 C204 118.5(14) . . ? C205 C206 O202 125.3(13) . . ? C205 C206 C201 121.9(14) . . ? O202 C206 C201 112.7(12) . . ? O211 As4 O232 87.6(5) . . ? O211 As4 O222 90.3(5) . . ? O232 As4 O222 88.9(4) . . ? O211 As4 O221 93.5(5) . . ? O232 As4 O221 177.3(4) . . ? O222 As4 O221 88.6(4) . . ? O211 As4 O212 87.9(5) . . ? O232 As4 O212 94.8(4) . . ? O222 As4 O212 175.9(4) . . ? O221 As4 O212 87.8(4) . . ? O211 As4 O231 174.1(5) . . ? O232 As4 O231 88.8(4) . . ? O222 As4 O231 94.3(4) . . ? O221 As4 O231 90.4(4) . . ? O212 As4 O231 87.8(4) . . ? C211 O211 As4 111.7(9) . . ? C216 O212 As4 110.8(10) . . ? C221 O221 As4 112.3(8) . . ? C226 O222 As4 110.1(8) . . ? C231 O231 As4 109.2(7) . . ? C236 O232 As4 110.7(8) . . ? C212 C211 O211 124.8(15) . . ? C212 C211 C216 120.5(16) . . ? O211 C211 C216 114.6(14) . . ? C211 C212 C213 117.7(18) . . ? C214 C213 C212 122(2) . . ? C213 C214 C215 119(2) . . ? C216 C215 C214 121.0(18) . . ? C215 C216 O212 125.8(17) . . ? C215 C216 C211 119.3(17) . . ? O212 C216 C211 114.9(14) . . ? O221 C221 C222 128.3(13) . . ? O221 C221 C226 114.5(12) . . ? C222 C221 C226 117.1(14) . . ? C221 C222 C223 123.1(15) . . ? C222 C223 C224 116.0(15) . . ? C225 C224 C223 124.9(15) . . ? C224 C225 C226 116.4(14) . . ? C225 C226 O222 123.2(13) . . ? C225 C226 C221 122.5(14) . . ? O222 C226 C221 114.3(12) . . ? C232 C231 O231 123.5(13) . . ? C232 C231 C236 120.8(14) . . ? O231 C231 C236 115.6(12) . . ? C231 C232 C233 119.0(15) . . ? C232 C233 C234 121.1(16) . . ? C233 C234 C235 121.1(15) . . ? C236 C235 C234 116.2(14) . . ? O232 C236 C235 123.4(13) . . ? O232 C236 C231 115.1(12) . . ? C235 C236 C231 121.4(14) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N6 Cu1 N1 C6 -138.6(9) . . . . ? N5 Cu1 N1 C6 120.5(9) . . . . ? N2 Cu1 N1 C6 -0.7(9) . . . . ? N6 Cu1 N1 C2 44.9(14) . . . . ? N5 Cu1 N1 C2 -56.1(14) . . . . ? N2 Cu1 N1 C2 -177.3(13) . . . . ? N1 Cu1 N2 C10 -0.6(9) . . . . ? N6 Cu1 N2 C10 123.6(9) . . . . ? N5 Cu1 N2 C10 -125.1(9) . . . . ? N1 Cu1 N2 C13 175.9(12) . . . . ? N6 Cu1 N2 C13 -60.0(14) . . . . ? N5 Cu1 N2 C13 51.3(13) . . . . ? N4 Cu2 N3 C17 177.5(15) . . . . ? N7 Cu2 N3 C17 -36.6(16) . . . . ? N8 Cu2 N3 C17 67.8(15) . . . . ? N4 Cu2 N3 C21 8.3(10) . . . . ? N7 Cu2 N3 C21 154.2(9) . . . . ? N8 Cu2 N3 C21 -101.4(10) . . . . ? N7 Cu2 N4 C28 36.8(16) . . . . ? N3 Cu2 N4 C28 -176.2(14) . . . . ? N8 Cu2 N4 C28 -62.5(15) . . . . ? N7 Cu2 N4 C25 -156.1(9) . . . . ? N3 Cu2 N4 C25 -9.0(11) . . . . ? N8 Cu2 N4 C25 104.6(11) . . . . ? N1 Cu1 N5 C35 120.1(9) . . . . ? N6 Cu1 N5 C35 -0.3(9) . . . . ? N2 Cu1 N5 C35 -138.7(9) . . . . ? N1 Cu1 N5 C31 -63.0(13) . . . . ? N6 Cu1 N5 C31 176.6(13) . . . . ? N2 Cu1 N5 C31 38.3(14) . . . . ? N1 Cu1 N6 C42 49.1(14) . . . . ? N5 Cu1 N6 C42 173.6(13) . . . . ? N2 Cu1 N6 C42 -60.7(14) . . . . ? N1 Cu1 N6 C39 -123.9(8) . . . . ? N5 Cu1 N6 C39 0.7(8) . . . . ? N2 Cu1 N6 C39 126.4(8) . . . . ? N4 Cu2 N7 C46 64.5(13) . . . . ? N3 Cu2 N7 C46 -66.5(13) . . . . ? N8 Cu2 N7 C46 176.1(12) . . . . ? N4 Cu2 N7 C50 -115.4(9) . . . . ? N3 Cu2 N7 C50 113.7(9) . . . . ? N8 Cu2 N7 C50 -3.7(8) . . . . ? N4 Cu2 N8 C57 -45.2(14) . . . . ? N7 Cu2 N8 C57 -178.1(13) . . . . ? N3 Cu2 N8 C57 46.1(14) . . . . ? N4 Cu2 N8 C54 137.0(9) . . . . ? N7 Cu2 N8 C54 4.2(8) . . . . ? N3 Cu2 N8 C54 -131.6(8) . . . . ? C6 N1 C2 C3 2(2) . . . . ? Cu1 N1 C2 C3 178.1(12) . . . . ? C6 N1 C2 C1 -179.7(13) . . . . ? Cu1 N1 C2 C1 -3(2) . . . . ? N1 C2 C3 C4 2(3) . . . . ? C1 C2 C3 C4 -176.9(16) . . . . ? C2 C3 C4 C5 -2(3) . . . . ? C3 C4 C5 C6 -1(2) . . . . ? C3 C4 C5 C7 -172.8(15) . . . . ? C2 N1 C6 C5 -5(2) . . . . ? Cu1 N1 C6 C5 178.1(11) . . . . ? C2 N1 C6 C10 178.9(12) . . . . ? Cu1 N1 C6 C10 1.9(15) . . . . ? C4 C5 C6 N1 5(2) . . . . ? C7 C5 C6 N1 176.7(13) . . . . ? C4 C5 C6 C10 -179.3(13) . . . . ? C7 C5 C6 C10 -7(2) . . . . ? C4 C5 C7 C8 178.1(15) . . . . ? C6 C5 C7 C8 6(2) . . . . ? C5 C7 C8 C9 -4(2) . . . . ? C7 C8 C9 C11 179.3(14) . . . . ? C7 C8 C9 C10 3(2) . . . . ? C13 N2 C10 C6 -175.1(12) . . . . ? Cu1 N2 C10 C6 1.8(15) . . . . ? C13 N2 C10 C9 -0.5(19) . . . . ? Cu1 N2 C10 C9 176.4(10) . . . . ? N1 C6 C10 N2 -2.5(18) . . . . ? C5 C6 C10 N2 -178.9(12) . . . . ? N1 C6 C10 C9 -177.3(12) . . . . ? C5 C6 C10 C9 6.3(19) . . . . ? C11 C9 C10 N2 4.8(19) . . . . ? C8 C9 C10 N2 -178.7(12) . . . . ? C11 C9 C10 C6 179.4(12) . . . . ? C8 C9 C10 C6 -4.1(18) . . . . ? C10 C9 C11 C12 -5.6(19) . . . . ? C8 C9 C11 C12 178.2(13) . . . . ? C9 C11 C12 C13 2(2) . . . . ? C10 N2 C13 C12 -3(2) . . . . ? Cu1 N2 C13 C12 -179.2(10) . . . . ? C10 N2 C13 C14 177.4(12) . . . . ? Cu1 N2 C13 C14 1.2(18) . . . . ? C11 C12 C13 N2 2(2) . . . . ? C11 C12 C13 C14 -178.3(13) . . . . ? N2 C13 C14 C15 88.3(19) . . . . ? C12 C13 C14 C15 -91.3(19) . . . . ? C13 C14 C15 C16 50(3) . . . . ? C14 C15 C16 C17 168(2) . . . . ? C21 N3 C17 C18 -5(3) . . . . ? Cu2 N3 C17 C18 -173.8(14) . . . . ? C21 N3 C17 C16 165.5(16) . . . . ? Cu2 N3 C17 C16 -3(2) . . . . ? C15 C16 C17 N3 134(2) . . . . ? C15 C16 C17 C18 -54(3) . . . . ? N3 C17 C18 C19 3(3) . . . . ? C16 C17 C18 C19 -167.0(17) . . . . ? C17 C18 C19 C20 2(2) . . . . ? C18 C19 C20 C21 -5(2) . . . . ? C18 C19 C20 C22 172.1(16) . . . . ? C17 N3 C21 C20 1(2) . . . . ? Cu2 N3 C21 C20 172.5(12) . . . . ? C17 N3 C21 C25 -177.6(13) . . . . ? Cu2 N3 C21 C25 -6.2(15) . . . . ? C19 C20 C21 N3 4(2) . . . . ? C22 C20 C21 N3 -173.4(15) . . . . ? C19 C20 C21 C25 -177.8(15) . . . . ? C22 C20 C21 C25 5(2) . . . . ? C19 C20 C22 C23 177(2) . . . . ? C21 C20 C22 C23 -6(3) . . . . ? C20 C22 C23 C24 4(4) . . . . ? C22 C23 C24 C25 -1(4) . . . . ? C22 C23 C24 C26 175(2) . . . . ? C28 N4 C25 C24 -1(2) . . . . ? Cu2 N4 C25 C24 -169.7(14) . . . . ? C28 N4 C25 C21 177.1(14) . . . . ? Cu2 N4 C25 C21 8.4(17) . . . . ? C23 C24 C25 N4 178(2) . . . . ? C26 C24 C25 N4 1(3) . . . . ? C23 C24 C25 C21 0(3) . . . . ? C26 C24 C25 C21 -176.9(16) . . . . ? N3 C21 C25 N4 -1(2) . . . . ? C20 C21 C25 N4 179.9(15) . . . . ? N3 C21 C25 C24 176.8(14) . . . . ? C20 C21 C25 C24 -2(2) . . . . ? C23 C24 C26 C27 -179(2) . . . . ? C25 C24 C26 C27 -3(3) . . . . ? C24 C26 C27 C28 4(3) . . . . ? C25 N4 C28 C27 2(2) . . . . ? Cu2 N4 C28 C27 168.7(14) . . . . ? C25 N4 C28 C29 -179.9(15) . . . . ? Cu2 N4 C28 C29 -13(2) . . . . ? C26 C27 C28 N4 -4(3) . . . . ? C26 C27 C28 C29 178.5(19) . . . . ? C35 N5 C31 C32 -2.5(19) . . . . ? Cu1 N5 C31 C32 -179.4(10) . . . . ? C35 N5 C31 C30 176.7(11) . . . . ? Cu1 N5 C31 C30 -0.2(19) . . . . ? N5 C31 C32 C33 -1(2) . . . . ? C30 C31 C32 C33 -179.7(15) . . . . ? C31 C32 C33 C34 5(2) . . . . ? C32 C33 C34 C35 -7(2) . . . . ? C32 C33 C34 C36 173.7(14) . . . . ? C31 N5 C35 C34 0.6(19) . . . . ? Cu1 N5 C35 C34 178.0(11) . . . . ? C31 N5 C35 C39 -177.5(12) . . . . ? Cu1 N5 C35 C39 -0.1(15) . . . . ? C36 C34 C35 N5 -176.6(13) . . . . ? C33 C34 C35 N5 4(2) . . . . ? C36 C34 C35 C39 2(2) . . . . ? C33 C34 C35 C39 -177.8(13) . . . . ? C35 C34 C36 C37 -4(2) . . . . ? C33 C34 C36 C37 175.0(15) . . . . ? C34 C36 C37 C38 4(2) . . . . ? C36 C37 C38 C40 -179.0(16) . . . . ? C36 C37 C38 C39 -1(2) . . . . ? C42 N6 C39 C35 -174.9(13) . . . . ? Cu1 N6 C39 C35 -1.0(14) . . . . ? C42 N6 C39 C38 5.7(19) . . . . ? Cu1 N6 C39 C38 179.7(10) . . . . ? N5 C35 C39 N6 0.7(18) . . . . ? C34 C35 C39 N6 -177.5(12) . . . . ? N5 C35 C39 C38 -179.9(12) . . . . ? C34 C35 C39 C38 2(2) . . . . ? C40 C38 C39 N6 -4(2) . . . . ? C37 C38 C39 N6 177.0(12) . . . . ? C40 C38 C39 C35 176.3(14) . . . . ? C37 C38 C39 C35 -2(2) . . . . ? C39 C38 C40 C41 2(2) . . . . ? C37 C38 C40 C41 -179.8(15) . . . . ? C38 C40 C41 C42 0(3) . . . . ? C39 N6 C42 C41 -4(2) . . . . ? Cu1 N6 C42 C41 -176.9(10) . . . . ? C39 N6 C42 C43 177.9(12) . . . . ? Cu1 N6 C42 C43 5(2) . . . . ? C40 C41 C42 N6 2(2) . . . . ? C40 C41 C42 C43 179.4(15) . . . . ? N6 C42 C43 C44 111.6(14) . . . . ? C41 C42 C43 C44 -66.0(18) . . . . ? C42 C43 C44 C45 170.9(11) . . . . ? C43 C44 C45 C46 65.7(15) . . . . ? C50 N7 C46 C47 -1.4(19) . . . . ? Cu2 N7 C46 C47 178.8(10) . . . . ? C50 N7 C46 C45 -179.3(11) . . . . ? Cu2 N7 C46 C45 0.8(18) . . . . ? C44 C45 C46 N7 89.3(16) . . . . ? C44 C45 C46 C47 -88.7(16) . . . . ? N7 C46 C47 C48 3(2) . . . . ? C45 C46 C47 C48 -178.7(13) . . . . ? C46 C47 C48 C49 -2(2) . . . . ? C47 C48 C49 C50 -0.6(19) . . . . ? C47 C48 C49 C51 179.4(13) . . . . ? C46 N7 C50 C49 -1.8(18) . . . . ? Cu2 N7 C50 C49 178.1(10) . . . . ? C46 N7 C50 C54 -177.2(11) . . . . ? Cu2 N7 C50 C54 2.7(13) . . . . ? C51 C49 C50 N7 -177.3(12) . . . . ? C48 C49 C50 N7 2.7(19) . . . . ? C51 C49 C50 C54 -1.7(19) . . . . ? C48 C49 C50 C54 178.3(11) . . . . ? C50 C49 C51 C52 -3(2) . . . . ? C48 C49 C51 C52 177.1(13) . . . . ? C49 C51 C52 C53 4(2) . . . . ? C51 C52 C53 C54 -1(2) . . . . ? C51 C52 C53 C55 179.6(13) . . . . ? C52 C53 C54 N8 176.2(12) . . . . ? C55 C53 C54 N8 -4.6(19) . . . . ? C52 C53 C54 C50 -4(2) . . . . ? C55 C53 C54 C50 175.6(11) . . . . ? C57 N8 C54 C53 -1.9(19) . . . . ? Cu2 N8 C54 C53 176.2(10) . . . . ? C57 N8 C54 C50 178.0(12) . . . . ? Cu2 N8 C54 C50 -4.0(13) . . . . ? N7 C50 C54 C53 -179.1(11) . . . . ? C49 C50 C54 C53 5.0(18) . . . . ? N7 C50 C54 N8 1.1(16) . . . . ? C49 C50 C54 N8 -174.8(11) . . . . ? C54 C53 C55 C56 5.6(19) . . . . ? C52 C53 C55 C56 -175.1(13) . . . . ? C53 C55 C56 C57 -1(2) . . . . ? C54 N8 C57 C56 7(2) . . . . ? Cu2 N8 C57 C56 -170.5(11) . . . . ? C54 N8 C57 C58 -174.2(14) . . . . ? Cu2 N8 C57 C58 8(2) . . . . ? C55 C56 C57 N8 -6(2) . . . . ? C55 C56 C57 C58 175.6(16) . . . . ? N14 Cu3 N9 C62 40.6(13) . . . . ? N13 Cu3 N9 C62 -60.4(13) . . . . ? N10 Cu3 N9 C62 179.6(12) . . . . ? N14 Cu3 N9 C66 -139.9(9) . . . . ? N13 Cu3 N9 C66 119.0(9) . . . . ? N10 Cu3 N9 C66 -0.9(9) . . . . ? N14 Cu3 N10 C70 122.0(9) . . . . ? N13 Cu3 N10 C70 -124.7(9) . . . . ? N9 Cu3 N10 C70 -0.8(9) . . . . ? N14 Cu3 N10 C73 -58.3(13) . . . . ? N13 Cu3 N10 C73 55.0(12) . . . . ? N9 Cu3 N10 C73 179.0(11) . . . . ? N15 Cu4 N11 C77 -31.2(17) . . . . ? N12 Cu4 N11 C77 177.9(15) . . . . ? N16 Cu4 N11 C77 70.1(15) . . . . ? N15 Cu4 N11 C81 157.4(9) . . . . ? N12 Cu4 N11 C81 6.5(10) . . . . ? N16 Cu4 N11 C81 -101.3(10) . . . . ? N15 Cu4 N12 C88 27.0(19) . . . . ? N11 Cu4 N12 C88 -179.7(17) . . . . ? N16 Cu4 N12 C88 -70.7(17) . . . . ? N15 Cu4 N12 C85 -159.4(9) . . . . ? N11 Cu4 N12 C85 -6.1(11) . . . . ? N16 Cu4 N12 C85 102.9(11) . . . . ? N14 Cu3 N13 C91 178.6(14) . . . . ? N10 Cu3 N13 C91 38.0(15) . . . . ? N9 Cu3 N13 C91 -62.1(15) . . . . ? N14 Cu3 N13 C95 1.7(9) . . . . ? N10 Cu3 N13 C95 -138.9(8) . . . . ? N9 Cu3 N13 C95 121.0(9) . . . . ? N13 Cu3 N14 C102 173.0(12) . . . . ? N10 Cu3 N14 C102 -60.7(14) . . . . ? N9 Cu3 N14 C102 48.6(13) . . . . ? N13 Cu3 N14 C99 -1.2(9) . . . . ? N10 Cu3 N14 C99 125.1(9) . . . . ? N9 Cu3 N14 C99 -125.7(9) . . . . ? N12 Cu4 N15 C106 67.7(12) . . . . ? N11 Cu4 N15 C106 -71.3(13) . . . . ? N16 Cu4 N15 C106 176.9(11) . . . . ? N12 Cu4 N15 C110 -108.8(9) . . . . ? N11 Cu4 N15 C110 112.1(9) . . . . ? N16 Cu4 N15 C110 0.3(8) . . . . ? N15 Cu4 N16 C117 175.9(12) . . . . ? N12 Cu4 N16 C117 -51.7(13) . . . . ? N11 Cu4 N16 C117 38.3(13) . . . . ? N15 Cu4 N16 C114 1.6(8) . . . . ? N12 Cu4 N16 C114 134.1(8) . . . . ? N11 Cu4 N16 C114 -136.0(8) . . . . ? C66 N9 C62 C63 3(2) . . . . ? Cu3 N9 C62 C63 -177.2(10) . . . . ? C66 N9 C62 C61 179.2(13) . . . . ? Cu3 N9 C62 C61 -1(2) . . . . ? N9 C62 C63 C64 -3(2) . . . . ? C61 C62 C63 C64 -178.7(15) . . . . ? C62 C63 C64 C65 0(2) . . . . ? C63 C64 C65 C66 3(2) . . . . ? C63 C64 C65 C67 -179.6(14) . . . . ? C62 N9 C66 C65 -1(2) . . . . ? Cu3 N9 C66 C65 179.7(10) . . . . ? C62 N9 C66 C70 -178.1(12) . . . . ? Cu3 N9 C66 C70 2.3(14) . . . . ? C64 C65 C66 N9 -2(2) . . . . ? C67 C65 C66 N9 179.9(12) . . . . ? C64 C65 C66 C70 175.0(12) . . . . ? C67 C65 C66 C70 -2.8(19) . . . . ? C66 C65 C67 C68 -2(2) . . . . ? C64 C65 C67 C68 -179.8(14) . . . . ? C65 C67 C68 C69 6(2) . . . . ? C67 C68 C69 C70 -5(2) . . . . ? C67 C68 C69 C71 173.6(14) . . . . ? C71 C69 C70 N10 6(2) . . . . ? C68 C69 C70 N10 -175.5(12) . . . . ? C71 C69 C70 C66 -178.5(12) . . . . ? C68 C69 C70 C66 -0.1(19) . . . . ? C73 N10 C70 C69 -2.0(19) . . . . ? Cu3 N10 C70 C69 177.8(10) . . . . ? C73 N10 C70 C66 -177.5(11) . . . . ? Cu3 N10 C70 C66 2.3(14) . . . . ? N9 C66 C70 C69 -178.7(12) . . . . ? C65 C66 C70 C69 4(2) . . . . ? N9 C66 C70 N10 -3.2(18) . . . . ? C65 C66 C70 N10 179.4(12) . . . . ? C70 C69 C71 C72 -7(2) . . . . ? C68 C69 C71 C72 174.9(12) . . . . ? C69 C71 C72 C73 4(2) . . . . ? C71 C72 C73 N10 0(2) . . . . ? C71 C72 C73 C74 -176.9(13) . . . . ? C70 N10 C73 C72 -1.2(19) . . . . ? Cu3 N10 C73 C72 179.0(10) . . . . ? C70 N10 C73 C74 176.1(12) . . . . ? Cu3 N10 C73 C74 -3.7(18) . . . . ? C72 C73 C74 C75 -57(2) . . . . ? N10 C73 C74 C75 125.7(15) . . . . ? C73 C74 C75 C76 -77(2) . . . . ? C74 C75 C76 C77 -178.5(17) . . . . ? C81 N11 C77 C78 0(2) . . . . ? Cu4 N11 C77 C78 -171.1(13) . . . . ? C81 N11 C77 C76 -164.8(17) . . . . ? Cu4 N11 C77 C76 25(2) . . . . ? C81 N11 C77 C76A 154.0(15) . . . . ? Cu4 N11 C77 C76A -17(2) . . . . ? C75 C76 C77 N11 -136(2) . . . . ? C75 C76 C77 C78 59(3) . . . . ? C75 C76 C77 C76A -42(2) . . . . ? C75A C76A C77 N11 134.4(19) . . . . ? C75A C76A C77 C78 -70(2) . . . . ? C75A C76A C77 C76 28(2) . . . . ? N11 C77 C78 C79 3(3) . . . . ? C76 C77 C78 C79 167.3(19) . . . . ? C76A C77 C78 C79 -151.3(18) . . . . ? C77 C78 C79 C80 -2(3) . . . . ? C78 C79 C80 C81 0(3) . . . . ? C78 C79 C80 C82 171.5(18) . . . . ? C79 C80 C81 N11 2(2) . . . . ? C82 C80 C81 N11 -169.8(16) . . . . ? C79 C80 C81 C85 178.3(16) . . . . ? C82 C80 C81 C85 6(3) . . . . ? C77 N11 C81 C80 -2(2) . . . . ? Cu4 N11 C81 C80 170.4(12) . . . . ? C77 N11 C81 C85 -178.1(15) . . . . ? Cu4 N11 C81 C85 -5.7(16) . . . . ? C81 C80 C82 C83 -2(3) . . . . ? C79 C80 C82 C83 -175(2) . . . . ? C80 C82 C83 C84 -5(4) . . . . ? C82 C83 C84 C85 9(4) . . . . ? C82 C83 C84 C86 177(3) . . . . ? C88 N12 C85 C81 179.6(16) . . . . ? Cu4 N12 C85 C81 5.0(18) . . . . ? C88 N12 C85 C84 7(3) . . . . ? Cu4 N12 C85 C84 -168.0(16) . . . . ? C80 C81 C85 N12 -175.4(15) . . . . ? N11 C81 C85 N12 1(2) . . . . ? C80 C81 C85 C84 -2(3) . . . . ? N11 C81 C85 C84 173.9(17) . . . . ? C86 C84 C85 N12 -2(3) . . . . ? C83 C84 C85 N12 168(2) . . . . ? C86 C84 C85 C81 -175.2(19) . . . . ? C83 C84 C85 C81 -6(3) . . . . ? C85 C84 C86 C87 1(4) . . . . ? C83 C84 C86 C87 -168(3) . . . . ? C84 C86 C87 C88 -4(4) . . . . ? C85 N12 C88 C87 -10(3) . . . . ? Cu4 N12 C88 C87 162.7(17) . . . . ? C85 N12 C88 C89 177.6(15) . . . . ? Cu4 N12 C88 C89 -9(3) . . . . ? C86 C87 C88 N12 9(3) . . . . ? C86 C87 C88 C89 -179(2) . . . . ? C95 N13 C91 C90 172.3(14) . . . . ? Cu3 N13 C91 C90 -4(2) . . . . ? C95 N13 C91 C92 -1(2) . . . . ? Cu3 N13 C91 C92 -177.8(11) . . . . ? N13 C91 C92 C93 0(2) . . . . ? C90 C91 C92 C93 -172.7(17) . . . . ? C91 C92 C93 C94 1(2) . . . . ? C92 C93 C94 C95 -2(2) . . . . ? C92 C93 C94 C96 -179.9(14) . . . . ? C91 N13 C95 C94 0(2) . . . . ? Cu3 N13 C95 C94 177.8(10) . . . . ? C91 N13 C95 C99 -179.3(13) . . . . ? Cu3 N13 C95 C99 -2.0(15) . . . . ? C96 C94 C95 N13 179.2(12) . . . . ? C93 C94 C95 N13 0.8(19) . . . . ? C96 C94 C95 C99 -1.0(19) . . . . ? C93 C94 C95 C99 -179.4(12) . . . . ? C95 C94 C96 C97 -2(2) . . . . ? C93 C94 C96 C97 175.9(13) . . . . ? C94 C96 C97 C98 1(2) . . . . ? C96 C97 C98 C99 3(2) . . . . ? C96 C97 C98 C100 -178.4(14) . . . . ? C100 C98 C99 N14 0(2) . . . . ? C97 C98 C99 N14 178.2(13) . . . . ? C100 C98 C99 C95 174.9(13) . . . . ? C97 C98 C99 C95 -7(2) . . . . ? C102 N14 C99 C98 1(2) . . . . ? Cu3 N14 C99 C98 175.8(12) . . . . ? C102 N14 C99 C95 -174.8(11) . . . . ? Cu3 N14 C99 C95 0.5(14) . . . . ? N13 C95 C99 C98 -174.7(12) . . . . ? C94 C95 C99 C98 5.6(19) . . . . ? N13 C95 C99 N14 1.1(17) . . . . ? C94 C95 C99 N14 -178.7(11) . . . . ? C99 C98 C100 C101 -2(2) . . . . ? C97 C98 C100 C101 -179.9(14) . . . . ? C98 C100 C101 C102 3(2) . . . . ? C99 N14 C102 C101 0.7(19) . . . . ? Cu3 N14 C102 C101 -173.6(11) . . . . ? C99 N14 C102 C103 -177.5(11) . . . . ? Cu3 N14 C102 C103 8.2(18) . . . . ? C100 C101 C102 N14 -2(2) . . . . ? C100 C101 C102 C103 175.9(13) . . . . ? N14 C102 C103 C104 111.6(14) . . . . ? C101 C102 C103 C104 -66.7(17) . . . . ? C102 C103 C104 C105 170.1(12) . . . . ? C103 C104 C105 C106 64.9(16) . . . . ? C110 N15 C106 C107 -2.4(17) . . . . ? Cu4 N15 C106 C107 -178.9(9) . . . . ? C110 N15 C106 C105 179.2(11) . . . . ? Cu4 N15 C106 C105 2.7(17) . . . . ? C104 C105 C106 N15 85.8(15) . . . . ? C104 C105 C106 C107 -92.6(15) . . . . ? N15 C106 C107 C108 1(2) . . . . ? C105 C106 C107 C108 179.6(14) . . . . ? C106 C107 C108 C109 1(2) . . . . ? C107 C108 C109 C110 -2(2) . . . . ? C107 C108 C109 C111 177.9(14) . . . . ? C108 C109 C110 N15 1.3(19) . . . . ? C111 C109 C110 N15 -179.1(12) . . . . ? C108 C109 C110 C114 -178.4(12) . . . . ? C111 C109 C110 C114 1.3(19) . . . . ? C106 N15 C110 C109 1.1(18) . . . . ? Cu4 N15 C110 C109 178.2(10) . . . . ? C106 N15 C110 C114 -179.2(10) . . . . ? Cu4 N15 C110 C114 -2.1(13) . . . . ? C110 C109 C111 C112 -2(2) . . . . ? C108 C109 C111 C112 177.9(13) . . . . ? C109 C111 C112 C113 -1(2) . . . . ? C111 C112 C113 C115 -175.3(13) . . . . ? C111 C112 C113 C114 4.9(19) . . . . ? C117 N16 C114 C113 2.9(18) . . . . ? Cu4 N16 C114 C113 178.0(10) . . . . ? C117 N16 C114 C110 -178.5(11) . . . . ? Cu4 N16 C114 C110 -3.4(14) . . . . ? C115 C113 C114 N16 -6.3(19) . . . . ? C112 C113 C114 N16 173.4(11) . . . . ? C115 C113 C114 C110 175.0(12) . . . . ? C112 C113 C114 C110 -5.2(17) . . . . ? C109 C110 C114 N16 -176.5(12) . . . . ? N15 C110 C114 N16 3.8(16) . . . . ? C109 C110 C114 C113 2.2(18) . . . . ? N15 C110 C114 C113 -177.5(11) . . . . ? C112 C113 C115 C116 -173.8(13) . . . . ? C114 C113 C115 C116 6(2) . . . . ? C113 C115 C116 C117 -3(2) . . . . ? C114 N16 C117 C116 1(2) . . . . ? Cu4 N16 C117 C116 -173.0(11) . . . . ? C114 N16 C117 C118 -179.3(13) . . . . ? Cu4 N16 C117 C118 6.9(19) . . . . ? C115 C116 C117 N16 -1(2) . . . . ? C115 C116 C117 C118 179.1(14) . . . . ? O132 As1 O121 C121 176.4(9) . . . . ? O122 As1 O121 C121 -7.1(9) . . . . ? O141 As1 O121 C121 53(4) . . . . ? O142 As1 O121 C121 87.7(9) . . . . ? O131 As1 O121 C121 -94.9(9) . . . . ? O132 As1 O122 C126 86(7) . . . . ? O141 As1 O122 C126 -168.3(8) . . . . ? O121 As1 O122 C126 5.6(8) . . . . ? O142 As1 O122 C126 -80.3(8) . . . . ? O131 As1 O122 C126 100.8(8) . . . . ? O132 As1 O131 C131 2.8(9) . . . . ? O122 As1 O131 C131 -176.3(9) . . . . ? O141 As1 O131 C131 95.8(8) . . . . ? O121 As1 O131 C131 -87.9(9) . . . . ? O142 As1 O131 C131 26(9) . . . . ? O122 As1 O132 C136 13(7) . . . . ? O141 As1 O132 C136 -93.5(8) . . . . ? O121 As1 O132 C136 92.4(9) . . . . ? O142 As1 O132 C136 178.3(8) . . . . ? O131 As1 O132 C136 -2.8(8) . . . . ? O132 As1 O141 C141 -81.2(8) . . . . ? O122 As1 O141 C141 102.3(8) . . . . ? O121 As1 O141 C141 42(4) . . . . ? O142 As1 O141 C141 7.5(8) . . . . ? O131 As1 O141 C141 -169.8(8) . . . . ? O132 As1 O142 C146 84.5(9) . . . . ? O122 As1 O142 C146 -96.3(9) . . . . ? O141 As1 O142 C146 -8.5(9) . . . . ? O121 As1 O142 C146 175.4(9) . . . . ? O131 As1 O142 C146 61(9) . . . . ? As1 O121 C121 C122 -166.1(11) . . . . ? As1 O121 C121 C126 7.1(15) . . . . ? O121 C121 C122 C123 -179.3(14) . . . . ? C126 C121 C122 C123 8(2) . . . . ? C121 C122 C123 C124 -4(2) . . . . ? C122 C123 C124 C125 0(2) . . . . ? C123 C124 C125 C126 0(2) . . . . ? C124 C125 C126 O122 -174.7(13) . . . . ? C124 C125 C126 C121 4(2) . . . . ? As1 O122 C126 C125 176.0(11) . . . . ? As1 O122 C126 C121 -3.0(14) . . . . ? O121 C121 C126 C125 178.3(12) . . . . ? C122 C121 C126 C125 -8(2) . . . . ? O121 C121 C126 O122 -2.7(17) . . . . ? C122 C121 C126 O122 171.0(11) . . . . ? As1 O131 C131 C132 176.2(11) . . . . ? As1 O131 C131 C136 -2.1(14) . . . . ? O131 C131 C132 C133 176.4(14) . . . . ? C136 C131 C132 C133 -5(2) . . . . ? C131 C132 C133 C134 5(2) . . . . ? C132 C133 C134 C135 -4(2) . . . . ? C133 C134 C135 C136 3(2) . . . . ? As1 O132 C136 C135 179.2(11) . . . . ? As1 O132 C136 C131 2.3(14) . . . . ? C134 C135 C136 O132 -180.0(13) . . . . ? C134 C135 C136 C131 -3(2) . . . . ? O131 C131 C136 O132 -0.1(17) . . . . ? C132 C131 C136 O132 -178.4(12) . . . . ? O131 C131 C136 C135 -177.3(12) . . . . ? C132 C131 C136 C135 4(2) . . . . ? As1 O141 C141 C142 176.4(11) . . . . ? As1 O141 C141 C146 -4.8(14) . . . . ? O141 C141 C142 C143 -178.4(12) . . . . ? C146 C141 C142 C143 3(2) . . . . ? C141 C142 C143 C144 -4(2) . . . . ? C142 C143 C144 C145 2(3) . . . . ? C143 C144 C145 C146 1(3) . . . . ? C144 C145 C146 O142 -178.6(14) . . . . ? C144 C145 C146 C141 -2(2) . . . . ? As1 O142 C146 C145 -175.5(12) . . . . ? As1 O142 C146 C141 7.9(15) . . . . ? C142 C141 C146 C145 0(2) . . . . ? O141 C141 C146 C145 -178.9(13) . . . . ? C142 C141 C146 O142 176.8(12) . . . . ? O141 C141 C146 O142 -2.1(17) . . . . ? O172 As2 O151 C151 -104.2(9) . . . . ? O171 As2 O151 C151 167.6(9) . . . . ? O161 As2 O151 C151 79.2(9) . . . . ? O162 As2 O151 C151 20(5) . . . . ? O152 As2 O151 C151 -13.7(9) . . . . ? O172 As2 O152 C156 105.5(9) . . . . ? O171 As2 O152 C156 30(6) . . . . ? O161 As2 O152 C156 -76.6(9) . . . . ? O151 As2 O152 C156 11.5(9) . . . . ? O162 As2 O152 C156 -165.3(9) . . . . ? O172 As2 O161 C161 73(6) . . . . ? O171 As2 O161 C161 107.8(9) . . . . ? O151 As2 O161 C161 -164.6(9) . . . . ? O162 As2 O161 C161 10.5(9) . . . . ? O152 As2 O161 C161 -76.3(9) . . . . ? O172 As2 O162 C166 173.3(8) . . . . ? O171 As2 O162 C166 -98.5(8) . . . . ? O161 As2 O162 C166 -10.3(8) . . . . ? O151 As2 O162 C166 49(5) . . . . ? O152 As2 O162 C166 82.7(9) . . . . ? O172 As2 O171 C171 -7.9(8) . . . . ? O161 As2 O171 C171 174.4(8) . . . . ? O151 As2 O171 C171 86.2(9) . . . . ? O162 As2 O171 C171 -96.9(8) . . . . ? O152 As2 O171 C171 67(6) . . . . ? O171 As2 O172 C176 7.9(8) . . . . ? O161 As2 O172 C176 43(6) . . . . ? O151 As2 O172 C176 -79.5(9) . . . . ? O162 As2 O172 C176 105.2(8) . . . . ? O152 As2 O172 C176 -167.9(8) . . . . ? As2 O151 C151 C156 13.4(16) . . . . ? As2 O151 C151 C152 -167.6(13) . . . . ? C156 C151 C152 C153 -1(3) . . . . ? O151 C151 C152 C153 179.8(17) . . . . ? C151 C152 C153 C154 2(3) . . . . ? C152 C153 C154 C155 -2(4) . . . . ? C153 C154 C155 C156 1(3) . . . . ? C152 C151 C156 O152 176.5(14) . . . . ? O151 C151 C156 O152 -5(2) . . . . ? C152 C151 C156 C155 1(2) . . . . ? O151 C151 C156 C155 -180.0(13) . . . . ? As2 O152 C156 C151 -6.7(16) . . . . ? As2 O152 C156 C155 168.9(10) . . . . ? C154 C155 C156 C151 -1(2) . . . . ? C154 C155 C156 O152 -176.5(14) . . . . ? As2 O161 C161 C166 -8.6(15) . . . . ? As2 O161 C161 C162 173.7(12) . . . . ? O161 C161 C162 C163 178.1(14) . . . . ? C166 C161 C162 C163 0(2) . . . . ? C161 C162 C163 C164 -2(3) . . . . ? C162 C163 C164 C165 2(3) . . . . ? C163 C164 C165 C166 -2(3) . . . . ? O161 C161 C166 O162 0.4(18) . . . . ? C162 C161 C166 O162 178.2(13) . . . . ? O161 C161 C166 C165 -177.6(12) . . . . ? C162 C161 C166 C165 0(2) . . . . ? As2 O162 C166 C161 7.9(14) . . . . ? As2 O162 C166 C165 -174.1(11) . . . . ? C164 C165 C166 C161 0(2) . . . . ? C164 C165 C166 O162 -177.5(14) . . . . ? As2 O171 C171 C172 -174.7(13) . . . . ? As2 O171 C171 C176 6.3(13) . . . . ? O171 C171 C172 C173 177.3(14) . . . . ? C176 C171 C172 C173 -4(2) . . . . ? C171 C172 C173 C174 5(3) . . . . ? C172 C173 C174 C175 -4(2) . . . . ? C173 C174 C175 C176 2(2) . . . . ? As2 O172 C176 C175 173.5(11) . . . . ? As2 O172 C176 C171 -6.2(14) . . . . ? C174 C175 C176 O172 -179.9(13) . . . . ? C174 C175 C176 C171 -0.2(19) . . . . ? C172 C171 C176 O172 -179.2(13) . . . . ? O171 C171 C176 O172 -0.1(17) . . . . ? C172 C171 C176 C175 1(2) . . . . ? O171 C171 C176 C175 -179.8(11) . . . . ? O201 As3 O181 C181 106.1(9) . . . . ? O202 As3 O181 C181 53(5) . . . . ? O192 As3 O181 C181 -165.9(9) . . . . ? O191 As3 O181 C181 -77.5(9) . . . . ? O182 As3 O181 C181 9.9(9) . . . . ? O201 As3 O182 C186 -98.5(9) . . . . ? O202 As3 O182 C186 172.7(8) . . . . ? O192 As3 O182 C186 42(5) . . . . ? O191 As3 O182 C186 81.6(9) . . . . ? O181 As3 O182 C186 -10.9(8) . . . . ? O201 As3 O191 C191 10(7) . . . . ? O202 As3 O191 C191 100.7(9) . . . . ? O192 As3 O191 C191 5.6(9) . . . . ? O182 As3 O191 C191 -171.1(9) . . . . ? O181 As3 O191 C191 -83.2(9) . . . . ? O201 As3 O192 C196 173.9(9) . . . . ? O202 As3 O192 C196 -97.3(9) . . . . ? O191 As3 O192 C196 -6.4(9) . . . . ? O182 As3 O192 C196 33(5) . . . . ? O181 As3 O192 C196 86.0(9) . . . . ? O202 As3 O201 C201 -11.0(8) . . . . ? O192 As3 O201 C201 84.2(9) . . . . ? O191 As3 O201 C201 79(7) . . . . ? O182 As3 O201 C201 -99.1(8) . . . . ? O181 As3 O201 C201 173.2(9) . . . . ? O201 As3 O202 C206 12.4(8) . . . . ? O192 As3 O202 C206 -75.5(8) . . . . ? O191 As3 O202 C206 -164.0(8) . . . . ? O182 As3 O202 C206 108.6(8) . . . . ? O181 As3 O202 C206 65(5) . . . . ? As3 O181 C181 C182 169.4(13) . . . . ? As3 O181 C181 C186 -6.7(15) . . . . ? C186 C181 C182 C183 -5(2) . . . . ? O181 C181 C182 C183 179.2(14) . . . . ? C181 C182 C183 C184 3(3) . . . . ? C182 C183 C184 C185 0(3) . . . . ? C183 C184 C185 C186 -1(2) . . . . ? C182 C181 C186 C185 4(2) . . . . ? O181 C181 C186 C185 179.6(12) . . . . ? C182 C181 C186 O182 -178.1(14) . . . . ? O181 C181 C186 O182 -2.1(18) . . . . ? C184 C185 C186 C181 0(2) . . . . ? C184 C185 C186 O182 -178.4(13) . . . . ? As3 O182 C186 C181 9.9(15) . . . . ? As3 O182 C186 C185 -171.9(11) . . . . ? As3 O191 C191 C192 168.1(11) . . . . ? As3 O191 C191 C196 -3.3(14) . . . . ? O191 C191 C192 C193 -179.5(13) . . . . ? C196 C191 C192 C193 -9(2) . . . . ? C191 C192 C193 C194 5(2) . . . . ? C192 C193 C194 C195 -1(2) . . . . ? C193 C194 C195 C196 1(2) . . . . ? C194 C195 C196 O192 178.3(13) . . . . ? C194 C195 C196 C191 -4(2) . . . . ? As3 O192 C196 C195 -176.4(12) . . . . ? As3 O192 C196 C191 6.1(14) . . . . ? O191 C191 C196 C195 -179.4(12) . . . . ? C192 C191 C196 C195 9(2) . . . . ? O191 C191 C196 O192 -1.9(17) . . . . ? C192 C191 C196 O192 -173.8(12) . . . . ? As3 O201 C201 C206 7.4(14) . . . . ? As3 O201 C201 C202 -169.3(11) . . . . ? O201 C201 C202 C203 -179.6(13) . . . . ? C206 C201 C202 C203 4(2) . . . . ? C201 C202 C203 C204 -1(2) . . . . ? C202 C203 C204 C205 -2(2) . . . . ? C203 C204 C205 C206 2(2) . . . . ? C204 C205 C206 O202 177.4(12) . . . . ? C204 C205 C206 C201 0(2) . . . . ? As3 O202 C206 C205 171.9(11) . . . . ? As3 O202 C206 C201 -10.8(13) . . . . ? O201 C201 C206 C205 179.7(12) . . . . ? C202 C201 C206 C205 -3(2) . . . . ? O201 C201 C206 O202 2.3(17) . . . . ? C202 C201 C206 O202 179.2(12) . . . . ? O232 As4 O211 C211 94.1(10) . . . . ? O222 As4 O211 C211 -177.1(10) . . . . ? O221 As4 O211 C211 -88.4(10) . . . . ? O212 As4 O211 C211 -0.8(10) . . . . ? O231 As4 O211 C211 42(5) . . . . ? O211 As4 O212 C216 1.2(10) . . . . ? O232 As4 O212 C216 -86.2(10) . . . . ? O222 As4 O212 C216 66(6) . . . . ? O221 As4 O212 C216 94.8(10) . . . . ? O231 As4 O212 C216 -174.8(10) . . . . ? O211 As4 O221 C221 -87.5(9) . . . . ? O232 As4 O221 C221 25(10) . . . . ? O222 As4 O221 C221 2.7(9) . . . . ? O212 As4 O221 C221 -175.3(9) . . . . ? O231 As4 O221 C221 96.9(9) . . . . ? O211 As4 O222 C226 89.5(9) . . . . ? O232 As4 O222 C226 177.0(9) . . . . ? O221 As4 O222 C226 -4.0(9) . . . . ? O212 As4 O222 C226 25(6) . . . . ? O231 As4 O222 C226 -94.2(9) . . . . ? O211 As4 O231 C231 59(5) . . . . ? O232 As4 O231 C231 7.2(9) . . . . ? O222 As4 O231 C231 -81.6(9) . . . . ? O221 As4 O231 C231 -170.3(9) . . . . ? O212 As4 O231 C231 102.0(9) . . . . ? O211 As4 O232 C236 177.5(9) . . . . ? O222 As4 O232 C236 87.2(9) . . . . ? O221 As4 O232 C236 65(9) . . . . ? O212 As4 O232 C236 -94.7(9) . . . . ? O231 As4 O232 C236 -7.1(9) . . . . ? As4 O211 C211 C212 -176.2(13) . . . . ? As4 O211 C211 C216 0.2(16) . . . . ? O211 C211 C212 C213 -177.7(16) . . . . ? C216 C211 C212 C213 6(2) . . . . ? C211 C212 C213 C214 -5(3) . . . . ? C212 C213 C214 C215 1(3) . . . . ? C213 C214 C215 C216 2(3) . . . . ? C214 C215 C216 O212 178.3(15) . . . . ? C214 C215 C216 C211 -1(2) . . . . ? As4 O212 C216 C215 179.2(14) . . . . ? As4 O212 C216 C211 -1.4(16) . . . . ? C212 C211 C216 C215 -3(2) . . . . ? O211 C211 C216 C215 -179.8(14) . . . . ? C212 C211 C216 O212 177.4(14) . . . . ? O211 C211 C216 O212 1(2) . . . . ? As4 O221 C221 C222 175.5(12) . . . . ? As4 O221 C221 C226 -0.7(14) . . . . ? O221 C221 C222 C223 -177.8(14) . . . . ? C226 C221 C222 C223 -2(2) . . . . ? C221 C222 C223 C224 1(2) . . . . ? C222 C223 C224 C225 -1(2) . . . . ? C223 C224 C225 C226 2(2) . . . . ? C224 C225 C226 O222 179.3(12) . . . . ? C224 C225 C226 C221 -2(2) . . . . ? As4 O222 C226 C225 -177.0(11) . . . . ? As4 O222 C226 C221 4.5(14) . . . . ? O221 C221 C226 C225 179.0(12) . . . . ? C222 C221 C226 C225 2(2) . . . . ? O221 C221 C226 O222 -2.5(17) . . . . ? C222 C221 C226 O222 -179.2(12) . . . . ? As4 O231 C231 C232 177.5(11) . . . . ? As4 O231 C231 C236 -5.8(15) . . . . ? O231 C231 C232 C233 -179.2(14) . . . . ? C236 C231 C232 C233 4(2) . . . . ? C231 C232 C233 C234 -3(3) . . . . ? C232 C233 C234 C235 4(3) . . . . ? C233 C234 C235 C236 -5(3) . . . . ? As4 O232 C236 C235 -171.3(12) . . . . ? As4 O232 C236 C231 5.4(15) . . . . ? C234 C235 C236 O232 -177.2(14) . . . . ? C234 C235 C236 C231 6(2) . . . . ? C232 C231 C236 O232 177.2(12) . . . . ? O231 C231 C236 O232 0.4(18) . . . . ? C232 C231 C236 C235 -6(2) . . . . ? O231 C231 C236 C235 177.1(13) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.24 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 3.098 _refine_diff_density_min -0.738 _refine_diff_density_rms 0.148 _vrf_PLAT213_nd019a ; RESPONSE: There is considerable thermal motion within the phenanthroline ligands and arsenic triscatecholate anions of this compound. This results in a number of alerts describing thermal motion (see below also). The identity of the compounds is unequivocal. To obtain useful data, samples required the extra intensity from a synchrotron source. ; _database_code_depnum_ccdc_archive 'CCDC 933835' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_nd1014z _audit_creation_method SHELXL-2012 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C58 H48 Cu2 N8 , 2(C18 H12 O6 As) 2(C2 H3 N)' _chemical_formula_sum 'C98 H78 As2 Cu2 N10 O12' _chemical_formula_weight 1864.62 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 21' _space_group_name_Hall 'P 2yb' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 17.1177(6) _cell_length_b 17.4161(6) _cell_length_c 28.7700(9) _cell_angle_alpha 90 _cell_angle_beta 90.228(2) _cell_angle_gamma 90 _cell_volume 8576.9(5) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5013 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 20.37 _exptl_crystal_description blade _exptl_crystal_colour orange/red _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.444 _exptl_crystal_F_000 3824 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.285 _exptl_crystal_size_mid 0.097 _exptl_crystal_size_min 0.087 _exptl_absorpt_coefficient_mu 1.332 _shelx_estimated_absorpt_T_min 0.703 _shelx_estimated_absorpt_T_max 0.893 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.7027 _exptl_absorpt_correction_T_max 0.8929 _exptl_absorpt_process_details 'SADABS, Sheldrick, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method 'combination of \w and \f-scans ' _diffrn_detector_area_resol_mean 8.33 _diffrn_reflns_number 86434 _diffrn_reflns_av_unetI/netI 0.1059 _diffrn_reflns_av_R_equivalents 0.0736 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 0.708 _diffrn_reflns_theta_max 23.358 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.997 _diffrn_measured_fraction_theta_full 0.803 _diffrn_reflns_Laue_measured_fraction_max 0.997 _diffrn_reflns_Laue_measured_fraction_full 0.803 _diffrn_reflns_point_group_measured_fraction_max 0.969 _diffrn_reflns_point_group_measured_fraction_full 0.778 _reflns_number_total 24173 _reflns_number_gt 16237 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.871 _reflns_Friedel_fraction_max 0.938 _reflns_Friedel_fraction_full 0.752 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection 'Bruker APEX-II v2009-9' _computing_cell_refinement 'Bruker SAINT v7.66A' _computing_data_reduction 'Bruker SAINT v7.66A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' _computing_molecular_graphics 'XP (Sheldrick, 2008)' _computing_publication_material 'CIFTab (Sheldrick, 2012)' _refine_special_details ; Mild restraints were applied to the carbon, nitrogen and oxygen thermal parameters. Presumably solvent loss from within the lattice causes some displacement of the molecules resulting in exaggerated thermal parameters. Application of the restraints yielded a more satisfactory model. Mild 1-2 and 1-3 disatcne restraints were applied to the acetonitrile molecules of crystallization. The restraints are in keeping with the average C-N, C-C and C...N distances found for acetonitrile molecules (C-N = 1.14, C-C = 1.44 and C...N (1-3 distance) = 2.58 \%A. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1267P)^2^+25.5625P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Flack x determined using 5515 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.037(5) _chemical_absolute_configuration ad _refine_ls_number_reflns 24173 _refine_ls_number_parameters 2185 _refine_ls_number_restraints 1509 _refine_ls_R_factor_all 0.1267 _refine_ls_R_factor_gt 0.0791 _refine_ls_wR_factor_ref 0.2312 _refine_ls_wR_factor_gt 0.2007 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.010 _refine_ls_shift/su_max 0.000 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.30946(12) 0.73475(11) 0.43677(7) 0.0301(5) Uani 1 1 d . . . . . Cu2 Cu 0.41882(12) 0.55472(11) 0.62172(7) 0.0328(5) Uani 1 1 d . . . . . N1 N 0.2299(9) 0.8155(8) 0.4187(5) 0.040(3) Uani 1 1 d . U . . . N2 N 0.2134(8) 0.6669(8) 0.4441(5) 0.035(3) Uani 1 1 d . U . . . N3 N 0.3236(8) 0.6120(8) 0.6470(4) 0.030(2) Uani 1 1 d . U . . . N4 N 0.3774(8) 0.4691(8) 0.6622(4) 0.032(2) Uani 1 1 d . U . . . N5 N 0.3875(8) 0.6909(7) 0.3903(4) 0.028(2) Uani 1 1 d . U . . . N6 N 0.4072(8) 0.7560(7) 0.4736(4) 0.025(2) Uani 1 1 d . U . . . N7 N 0.4601(8) 0.5339(7) 0.5563(4) 0.029(2) Uani 1 1 d . U . . . N8 N 0.5262(8) 0.6044(8) 0.6299(5) 0.033(2) Uani 1 1 d . U . . . C1 C 0.3213(12) 0.9194(10) 0.4116(7) 0.052(5) Uani 1 1 d . U . . . H1A H 0.3585 0.8792 0.4027 0.078 Uiso 1 1 calc R U . . . H1B H 0.3327 0.9365 0.4433 0.078 Uiso 1 1 calc R U . . . H1C H 0.3260 0.9629 0.3902 0.078 Uiso 1 1 calc R U . . . C2 C 0.2395(11) 0.8879(10) 0.4093(6) 0.045(3) Uani 1 1 d . U . . . C3 C 0.1729(12) 0.9361(11) 0.3963(7) 0.050(3) Uani 1 1 d . U . . . H3A H 0.1800 0.9891 0.3894 0.060 Uiso 1 1 calc R U . . . C4 C 0.1026(12) 0.9044(11) 0.3942(7) 0.052(3) Uani 1 1 d . U . . . H4A H 0.0592 0.9355 0.3857 0.062 Uiso 1 1 calc R U . . . C5 C 0.0901(12) 0.8256(11) 0.4043(7) 0.050(3) Uani 1 1 d . U . . . C6 C 0.1565(11) 0.7844(10) 0.4179(6) 0.042(3) Uani 1 1 d . U . . . C7 C 0.0177(12) 0.7888(12) 0.4012(7) 0.058(3) Uani 1 1 d . U . . . H7A H -0.0267 0.8171 0.3912 0.070 Uiso 1 1 calc R U . . . C8 C 0.0094(12) 0.7130(12) 0.4124(7) 0.057(3) Uani 1 1 d . U . . . H8A H -0.0404 0.6891 0.4098 0.068 Uiso 1 1 calc R U . . . C9 C 0.0741(11) 0.6702(11) 0.4277(7) 0.050(3) Uani 1 1 d . U . . . C10 C 0.1475(11) 0.7040(10) 0.4301(6) 0.040(3) Uani 1 1 d . U . . . C11 C 0.0676(12) 0.5901(11) 0.4390(7) 0.049(3) Uani 1 1 d . U . . . H11A H 0.0194 0.5633 0.4371 0.059 Uiso 1 1 calc R U . . . C12 C 0.1352(10) 0.5551(10) 0.4528(6) 0.043(3) Uani 1 1 d . U . . . H12A H 0.1333 0.5025 0.4615 0.051 Uiso 1 1 calc R U . . . C13 C 0.2087(10) 0.5940(10) 0.4548(6) 0.038(3) Uani 1 1 d . U . . . C14 C 0.2802(10) 0.5510(9) 0.4683(6) 0.039(3) Uani 1 1 d . U . . . H14A H 0.3264 0.5837 0.4622 0.047 Uiso 1 1 calc R U . . . H14B H 0.2845 0.5049 0.4483 0.047 Uiso 1 1 calc R U . . . C15 C 0.2821(10) 0.5257(9) 0.5196(6) 0.038(3) Uani 1 1 d . U . . . H15A H 0.2924 0.5711 0.5394 0.045 Uiso 1 1 calc R U . . . H15B H 0.2301 0.5052 0.5281 0.045 Uiso 1 1 calc R U . . . C16 C 0.3438(10) 0.4647(9) 0.5298(6) 0.034(3) Uani 1 1 d . U . . . H16A H 0.3348 0.4195 0.5096 0.041 Uiso 1 1 calc R U . . . H16B H 0.3396 0.4480 0.5626 0.041 Uiso 1 1 calc R U . . . C17 C 0.4255(10) 0.4967(9) 0.5211(6) 0.032(2) Uani 1 1 d . U . . . C18 C 0.4636(10) 0.4867(9) 0.4782(6) 0.032(3) Uani 1 1 d . U . . . H18A H 0.4377 0.4618 0.4532 0.039 Uiso 1 1 calc R U . . . C19 C 0.5389(10) 0.5135(9) 0.4728(6) 0.031(3) Uani 1 1 d . U . . . H19A H 0.5652 0.5064 0.4441 0.038 Uiso 1 1 calc R U . . . C20 C 0.5772(10) 0.5516(9) 0.5102(5) 0.030(2) Uani 1 1 d . U . . . C21 C 0.5324(10) 0.5608(9) 0.5502(5) 0.030(2) Uani 1 1 d . U . . . C22 C 0.6535(10) 0.5785(9) 0.5080(6) 0.034(3) Uani 1 1 d . U . . . H22A H 0.6824 0.5709 0.4803 0.041 Uiso 1 1 calc R U . . . C23 C 0.6880(10) 0.6152(9) 0.5445(6) 0.032(3) Uani 1 1 d . U . . . H23A H 0.7406 0.6322 0.5419 0.038 Uiso 1 1 calc R U . . . C24 C 0.6458(10) 0.6283(9) 0.5866(6) 0.033(2) Uani 1 1 d . U . . . C25 C 0.5699(10) 0.5982(9) 0.5904(6) 0.031(2) Uani 1 1 d . U . . . C26 C 0.6769(11) 0.6666(10) 0.6247(6) 0.037(3) Uani 1 1 d . U . . . H26A H 0.7279 0.6881 0.6236 0.044 Uiso 1 1 calc R U . . . C27 C 0.6321(10) 0.6726(10) 0.6645(6) 0.038(3) Uani 1 1 d . U . . . H27A H 0.6519 0.6993 0.6908 0.045 Uiso 1 1 calc R U . . . C28 C 0.5573(10) 0.6393(10) 0.6660(6) 0.038(3) Uani 1 1 d . U . . . C29 C 0.5081(11) 0.6419(11) 0.7104(6) 0.046(4) Uani 1 1 d . U . . . H29A H 0.4910 0.5898 0.7183 0.069 Uiso 1 1 calc R U . . . H29B H 0.4622 0.6745 0.7052 0.069 Uiso 1 1 calc R U . . . H29C H 0.5395 0.6629 0.7359 0.069 Uiso 1 1 calc R U . . . C30 C 0.2925(10) 0.6533(10) 0.3331(6) 0.035(4) Uani 1 1 d . U . . . H30A H 0.2745 0.7060 0.3275 0.052 Uiso 1 1 calc R U . . . H30B H 0.2595 0.6292 0.3567 0.052 Uiso 1 1 calc R U . . . H30C H 0.2892 0.6239 0.3041 0.052 Uiso 1 1 calc R U . . . C31 C 0.3754(10) 0.6547(9) 0.3498(5) 0.033(3) Uani 1 1 d . U . . . C32 C 0.4364(10) 0.6216(9) 0.3259(6) 0.034(3) Uani 1 1 d . U . . . H32A H 0.4258 0.5954 0.2975 0.041 Uiso 1 1 calc R U . . . C33 C 0.5122(10) 0.6253(9) 0.3419(5) 0.033(3) Uani 1 1 d . U . . . H33A H 0.5535 0.6010 0.3256 0.040 Uiso 1 1 calc R U . . . C34 C 0.5267(10) 0.6664(9) 0.3832(5) 0.031(2) Uani 1 1 d . U . . . C35 C 0.4620(10) 0.6936(9) 0.4066(5) 0.028(2) Uani 1 1 d . U . . . C36 C 0.6033(10) 0.6785(9) 0.4019(5) 0.033(3) Uani 1 1 d . U . . . H36A H 0.6475 0.6606 0.3853 0.039 Uiso 1 1 calc R U . . . C37 C 0.6132(10) 0.7142(9) 0.4420(5) 0.034(3) Uani 1 1 d . U . . . H37A H 0.6648 0.7226 0.4532 0.041 Uiso 1 1 calc R U . . . C38 C 0.5490(10) 0.7406(9) 0.4691(5) 0.033(2) Uani 1 1 d . U . . . C39 C 0.4734(9) 0.7306(9) 0.4511(5) 0.027(2) Uani 1 1 d . U . . . C40 C 0.5552(10) 0.7757(9) 0.5130(5) 0.033(3) Uani 1 1 d . U . . . H40A H 0.6050 0.7823 0.5271 0.039 Uiso 1 1 calc R U . . . C41 C 0.4896(10) 0.8002(9) 0.5351(5) 0.030(3) Uani 1 1 d . U . . . H41A H 0.4939 0.8243 0.5646 0.036 Uiso 1 1 calc R U . . . C42 C 0.4162(9) 0.7905(9) 0.5149(5) 0.028(2) Uani 1 1 d . U . . . C43 C 0.3432(9) 0.8208(9) 0.5380(5) 0.029(3) Uani 1 1 d . U . . . H43A H 0.3078 0.8415 0.5137 0.034 Uiso 1 1 calc R U . . . H43B H 0.3577 0.8636 0.5589 0.034 Uiso 1 1 calc R U . . . C44 C 0.2994(9) 0.7601(9) 0.5659(5) 0.028(3) Uani 1 1 d . U . . . H44A H 0.2891 0.7150 0.5459 0.033 Uiso 1 1 calc R U . . . H44B H 0.2485 0.7812 0.5759 0.033 Uiso 1 1 calc R U . . . C45 C 0.3463(9) 0.7346(10) 0.6091(5) 0.030(3) Uani 1 1 d . U . . . H45A H 0.3940 0.7074 0.5988 0.036 Uiso 1 1 calc R U . . . H45B H 0.3629 0.7807 0.6267 0.036 Uiso 1 1 calc R U . . . C46 C 0.3000(10) 0.6827(10) 0.6406(5) 0.032(2) Uani 1 1 d . U . . . C47 C 0.2350(10) 0.7130(11) 0.6627(6) 0.037(3) Uani 1 1 d . U . . . H47A H 0.2214 0.7653 0.6581 0.044 Uiso 1 1 calc R U . . . C48 C 0.1908(10) 0.6681(11) 0.6909(6) 0.039(3) Uani 1 1 d . U . . . H48A H 0.1459 0.6884 0.7058 0.047 Uiso 1 1 calc R U . . . C49 C 0.2128(10) 0.5903(11) 0.6979(6) 0.037(2) Uani 1 1 d . U . . . C50 C 0.2800(10) 0.5645(10) 0.6754(6) 0.033(2) Uani 1 1 d . U . . . C51 C 0.1710(10) 0.5373(10) 0.7285(6) 0.035(3) Uani 1 1 d . U . . . H51A H 0.1243 0.5528 0.7435 0.042 Uiso 1 1 calc R U . . . C52 C 0.1994(10) 0.4676(10) 0.7348(6) 0.035(3) Uani 1 1 d . U . . . H52A H 0.1709 0.4334 0.7540 0.042 Uiso 1 1 calc R U . . . C53 C 0.2691(10) 0.4405(10) 0.7149(6) 0.035(2) Uani 1 1 d . U . . . C54 C 0.3113(10) 0.4891(10) 0.6834(5) 0.032(2) Uani 1 1 d . U . . . C55 C 0.3031(11) 0.3678(10) 0.7208(6) 0.038(3) Uani 1 1 d . U . . . H55A H 0.2773 0.3314 0.7400 0.046 Uiso 1 1 calc R U . . . C56 C 0.3724(11) 0.3469(10) 0.7001(6) 0.039(3) Uani 1 1 d . U . . . H56A H 0.3964 0.2991 0.7073 0.046 Uiso 1 1 calc R U . . . C57 C 0.4063(10) 0.3967(10) 0.6685(6) 0.036(3) Uani 1 1 d . U . . . C58 C 0.4747(11) 0.3753(10) 0.6416(6) 0.044(4) Uani 1 1 d . U . . . H58A H 0.5086 0.4202 0.6378 0.067 Uiso 1 1 calc R U . . . H58B H 0.4581 0.3567 0.6109 0.067 Uiso 1 1 calc R U . . . H58C H 0.5033 0.3347 0.6579 0.067 Uiso 1 1 calc R U . . . Cu3 Cu 0.41242(14) 0.45485(12) 0.12092(7) 0.0381(6) Uani 1 1 d . . . . . Cu4 Cu 0.31998(12) 0.64092(12) -0.07263(8) 0.0378(6) Uani 1 1 d . . . . . N9 N 0.3644(9) 0.3731(8) 0.1620(4) 0.044(3) Uani 1 1 d . U . . . N10 N 0.3194(9) 0.5175(8) 0.1425(5) 0.041(3) Uani 1 1 d . U . . . N11 N 0.4149(7) 0.6587(7) -0.0313(4) 0.028(2) Uani 1 1 d . U . . . N12 N 0.4008(8) 0.5988(7) -0.1174(4) 0.032(2) Uani 1 1 d . U . . . N13 N 0.5215(9) 0.4983(8) 0.1325(5) 0.038(3) Uani 1 1 d . U . . . N14 N 0.4568(8) 0.4333(7) 0.0573(4) 0.029(2) Uani 1 1 d . U . . . N15 N 0.2199(9) 0.5790(11) -0.0605(7) 0.063(3) Uani 1 1 d . U . . . N16 N 0.2430(11) 0.7214(11) -0.0893(8) 0.079(4) Uani 1 1 d . U . . . C1A C 0.4579(13) 0.2736(12) 0.1449(7) 0.059(5) Uani 1 1 d . U . . . H1AA H 0.4947 0.3164 0.1416 0.088 Uiso 1 1 calc R U . . . H1AB H 0.4434 0.2544 0.1140 0.088 Uiso 1 1 calc R U . . . H1AC H 0.4826 0.2323 0.1628 0.088 Uiso 1 1 calc R U . . . C2A C 0.3862(13) 0.3007(11) 0.1696(6) 0.049(3) Uani 1 1 d . U . . . C3A C 0.3424(13) 0.2529(12) 0.2006(6) 0.053(3) Uani 1 1 d . U . . . H3AA H 0.3582 0.2012 0.2053 0.064 Uiso 1 1 calc R U . . . C4A C 0.2811(13) 0.2791(12) 0.2227(6) 0.052(3) Uani 1 1 d . U . . . H4AA H 0.2541 0.2476 0.2443 0.063 Uiso 1 1 calc R U . . . C5A C 0.2568(12) 0.3519(12) 0.2141(6) 0.049(3) Uani 1 1 d . U . . . C6A C 0.2971(12) 0.3977(11) 0.1830(6) 0.045(3) Uani 1 1 d . U . . . C7A C 0.1858(12) 0.3854(13) 0.2344(6) 0.053(3) Uani 1 1 d . U . . . H7AA H 0.1558 0.3559 0.2556 0.064 Uiso 1 1 calc R U . . . C8A C 0.1631(13) 0.4546(12) 0.2237(6) 0.053(3) Uani 1 1 d . U . . . H8AA H 0.1144 0.4724 0.2352 0.063 Uiso 1 1 calc R U . . . C9A C 0.2086(12) 0.5049(12) 0.1954(6) 0.048(3) Uani 1 1 d . U . . . C10A C 0.2742(11) 0.4751(11) 0.1735(6) 0.044(3) Uani 1 1 d . U . . . C11A C 0.1906(12) 0.5811(12) 0.1849(6) 0.050(3) Uani 1 1 d . U . . . H11B H 0.1455 0.6038 0.1982 0.060 Uiso 1 1 calc R U . . . C12A C 0.2351(11) 0.6228(12) 0.1567(6) 0.047(3) Uani 1 1 d . U . . . H12B H 0.2235 0.6755 0.1517 0.056 Uiso 1 1 calc R U . . . C13A C 0.2988(11) 0.5891(11) 0.1344(6) 0.042(3) Uani 1 1 d . U . . . C14A C 0.3482(11) 0.6340(10) 0.0995(6) 0.042(3) Uani 1 1 d . U . . . H14C H 0.3905 0.6003 0.0879 0.051 Uiso 1 1 calc R U . . . H14D H 0.3730 0.6780 0.1156 0.051 Uiso 1 1 calc R U . . . C15A C 0.3010(10) 0.6642(10) 0.0579(6) 0.039(3) Uani 1 1 d . U . . . H15C H 0.2867 0.6206 0.0374 0.047 Uiso 1 1 calc R U . . . H15D H 0.2521 0.6878 0.0692 0.047 Uiso 1 1 calc R U . . . C16A C 0.3468(10) 0.7236(9) 0.0296(6) 0.035(3) Uani 1 1 d . U . . . H16C H 0.3133 0.7429 0.0041 0.042 Uiso 1 1 calc R U . . . H16D H 0.3600 0.7677 0.0499 0.042 Uiso 1 1 calc R U . . . C17A C 0.4203(9) 0.6914(9) 0.0096(5) 0.030(2) Uani 1 1 d . U . . . C18A C 0.4934(9) 0.6979(9) 0.0329(5) 0.029(3) Uani 1 1 d . U . . . H18B H 0.4962 0.7216 0.0626 0.034 Uiso 1 1 calc R U . . . C19A C 0.5580(9) 0.6709(9) 0.0131(5) 0.027(3) Uani 1 1 d . U . . . H19B H 0.6067 0.6750 0.0289 0.032 Uiso 1 1 calc R U . . . C20A C 0.5542(9) 0.6366(9) -0.0307(5) 0.027(2) Uani 1 1 d . U . . . C21A C 0.4822(9) 0.6307(9) -0.0514(5) 0.027(2) Uani 1 1 d . U . . . C22A C 0.6219(10) 0.6059(9) -0.0566(5) 0.031(3) Uani 1 1 d . U . . . H22B H 0.6725 0.6103 -0.0432 0.037 Uiso 1 1 calc R U . . . C23A C 0.6145(10) 0.5729(9) -0.0973(5) 0.030(3) Uani 1 1 d . U . . . H23B H 0.6593 0.5532 -0.1126 0.036 Uiso 1 1 calc R U . . . C24A C 0.5392(10) 0.5663(9) -0.1190(5) 0.029(2) Uani 1 1 d . U . . . C25A C 0.4740(10) 0.5960(9) -0.0968(5) 0.029(2) Uani 1 1 d . U . . . C26A C 0.5275(10) 0.5316(9) -0.1632(5) 0.032(3) Uani 1 1 d . U . . . H26B H 0.5697 0.5069 -0.1786 0.038 Uiso 1 1 calc R U . . . C27A C 0.4538(10) 0.5340(9) -0.1838(6) 0.035(3) Uani 1 1 d . U . . . H27B H 0.4451 0.5115 -0.2134 0.042 Uiso 1 1 calc R U . . . C28A C 0.3932(10) 0.5696(9) -0.1605(6) 0.034(3) Uani 1 1 d . U . . . C29A C 0.3147(11) 0.5804(11) -0.1812(6) 0.050(4) Uani 1 1 d . U . . . H29D H 0.3007 0.6350 -0.1801 0.075 Uiso 1 1 calc R U . . . H29E H 0.2763 0.5506 -0.1636 0.075 Uiso 1 1 calc R U . . . H29F H 0.3151 0.5630 -0.2136 0.075 Uiso 1 1 calc R U . . . C30A C 0.5053(12) 0.5264(11) 0.2145(6) 0.050(4) Uani 1 1 d . U . . . H30D H 0.5383 0.5389 0.2413 0.075 Uiso 1 1 calc R U . . . H30E H 0.4811 0.4760 0.2191 0.075 Uiso 1 1 calc R U . . . H30F H 0.4645 0.5655 0.2111 0.075 Uiso 1 1 calc R U . . . C31A C 0.5532(12) 0.5248(10) 0.1723(6) 0.045(3) Uani 1 1 d . U . . . C32A C 0.6282(11) 0.5511(11) 0.1729(6) 0.049(3) Uani 1 1 d . U . . . H32B H 0.6491 0.5703 0.2012 0.058 Uiso 1 1 calc R U . . . C33A C 0.6757(12) 0.5512(11) 0.1335(6) 0.047(3) Uani 1 1 d . U . . . H33B H 0.7270 0.5718 0.1342 0.056 Uiso 1 1 calc R U . . . C34A C 0.6438(11) 0.5192(10) 0.0927(6) 0.039(3) Uani 1 1 d . U . . . C35A C 0.5676(10) 0.4935(10) 0.0947(5) 0.033(2) Uani 1 1 d . U . . . C36A C 0.6898(11) 0.5078(10) 0.0506(6) 0.040(3) Uani 1 1 d . U . . . H36B H 0.7428 0.5238 0.0497 0.048 Uiso 1 1 calc R U . . . C37A C 0.6571(10) 0.4751(10) 0.0137(6) 0.038(3) Uani 1 1 d . U . . . H37B H 0.6873 0.4691 -0.0137 0.045 Uiso 1 1 calc R U . . . C38A C 0.5802(10) 0.4492(10) 0.0137(5) 0.033(2) Uani 1 1 d . U . . . C39A C 0.5324(10) 0.4582(9) 0.0533(5) 0.031(2) Uani 1 1 d . U . . . C40A C 0.5415(10) 0.4152(10) -0.0255(6) 0.033(3) Uani 1 1 d . U . . . H40B H 0.5686 0.4095 -0.0540 0.040 Uiso 1 1 calc R U . . . C41A C 0.4652(10) 0.3907(10) -0.0221(5) 0.033(3) Uani 1 1 d . U . . . H41B H 0.4399 0.3681 -0.0481 0.039 Uiso 1 1 calc R U . . . C42A C 0.4252(10) 0.3995(9) 0.0199(6) 0.033(2) Uani 1 1 d . U . . . C43A C 0.3436(10) 0.3716(10) 0.0251(6) 0.039(3) Uani 1 1 d . U . . . H43C H 0.3361 0.3531 0.0573 0.047 Uiso 1 1 calc R U . . . H43D H 0.3353 0.3275 0.0039 0.047 Uiso 1 1 calc R U . . . C44A C 0.2825(11) 0.4336(11) 0.0144(6) 0.046(3) Uani 1 1 d . U . . . H44C H 0.2300 0.4130 0.0216 0.055 Uiso 1 1 calc R U . . . H44D H 0.2919 0.4781 0.0351 0.055 Uiso 1 1 calc R U . . . C45A C 0.2828(11) 0.4609(12) -0.0349(7) 0.051(3) Uani 1 1 d . U . . . H45C H 0.3291 0.4940 -0.0397 0.062 Uiso 1 1 calc R U . . . H45D H 0.2878 0.4160 -0.0557 0.062 Uiso 1 1 calc R U . . . C46A C 0.2123(11) 0.5042(14) -0.0479(8) 0.061(3) Uani 1 1 d . U . . . C47A C 0.1381(12) 0.4650(15) -0.0453(9) 0.073(4) Uani 1 1 d . U . . . H47B H 0.1337 0.4128 -0.0361 0.087 Uiso 1 1 calc R U . . . C48A C 0.0742(14) 0.5092(16) -0.0573(9) 0.083(4) Uani 1 1 d . U . . . H48B H 0.0240 0.4863 -0.0599 0.100 Uiso 1 1 calc R U . . . C49A C 0.0838(14) 0.5878(17) -0.0656(10) 0.086(3) Uani 1 1 d . U . . . C50A C 0.1563(13) 0.6211(15) -0.0693(9) 0.076(3) Uani 1 1 d . U . . . C51A C 0.0171(15) 0.6350(17) -0.0730(10) 0.095(4) Uani 1 1 d . U . . . H51B H -0.0342 0.6147 -0.0704 0.114 Uiso 1 1 calc R U . . . C52A C 0.0285(15) 0.7076(17) -0.0836(10) 0.096(4) Uani 1 1 d . U . . . H52B H -0.0172 0.7376 -0.0884 0.115 Uiso 1 1 calc R U . . . C53A C 0.1008(15) 0.7469(17) -0.0889(11) 0.093(4) Uani 1 1 d . U . . . C54A C 0.1693(14) 0.6980(15) -0.0827(10) 0.082(3) Uani 1 1 d . U . . . C55A C 0.1199(15) 0.8246(17) -0.1012(10) 0.094(4) Uani 1 1 d . U . . . H55B H 0.0785 0.8603 -0.1053 0.113 Uiso 1 1 calc R U . . . C56A C 0.1931(14) 0.8488(16) -0.1072(10) 0.090(4) Uani 1 1 d . U . . . H56B H 0.2041 0.9005 -0.1153 0.109 Uiso 1 1 calc R U . . . C57A C 0.2550(14) 0.7934(15) -0.1009(10) 0.085(4) Uani 1 1 d . U . . . C58A C 0.3356(14) 0.8170(14) -0.1081(10) 0.088(6) Uani 1 1 d . U . . . H58D H 0.3652 0.7741 -0.1213 0.132 Uiso 1 1 calc R U . . . H58E H 0.3590 0.8320 -0.0784 0.132 Uiso 1 1 calc R U . . . H58F H 0.3370 0.8606 -0.1296 0.132 Uiso 1 1 calc R U . . . As1 As 0.25381(13) -0.00792(11) 0.65199(7) 0.0460(6) Uani 1 1 d . . . . . O1 O 0.2759(9) -0.0727(8) 0.7017(5) 0.060(3) Uani 1 1 d . U . . . O2 O 0.3521(8) -0.0311(7) 0.6286(4) 0.045(3) Uani 1 1 d . U . . . O3 O 0.3002(8) 0.0760(7) 0.6806(4) 0.054(3) Uani 1 1 d . U . . . O4 O 0.1633(10) 0.0189(9) 0.6819(5) 0.078(4) Uani 1 1 d . U . . . O5 O 0.2041(7) -0.0875(7) 0.6232(5) 0.051(3) Uani 1 1 d . U . . . O6 O 0.2348(7) 0.0505(6) 0.6005(4) 0.040(3) Uani 1 1 d . U . . . C61 C 0.3514(14) -0.0969(12) 0.7008(7) 0.058(3) Uani 1 1 d . U . . . C62 C 0.3851(14) -0.1401(12) 0.7358(7) 0.065(3) Uani 1 1 d . U . . . H62A H 0.3559 -0.1549 0.7623 0.077 Uiso 1 1 calc R U . . . C63 C 0.4594(15) -0.1604(13) 0.7313(8) 0.068(4) Uani 1 1 d . U . . . H63A H 0.4830 -0.1905 0.7551 0.081 Uiso 1 1 calc R U . . . C64 C 0.5043(15) -0.1392(12) 0.6927(7) 0.065(4) Uani 1 1 d . U . . . H64A H 0.5572 -0.1552 0.6901 0.078 Uiso 1 1 calc R U . . . C65 C 0.4685(13) -0.0929(11) 0.6574(7) 0.058(3) Uani 1 1 d . U . . . H65A H 0.4978 -0.0765 0.6313 0.070 Uiso 1 1 calc R U . . . C66 C 0.3935(13) -0.0730(11) 0.6616(7) 0.052(3) Uani 1 1 d . U . . . C67 C 0.2528(15) 0.1052(12) 0.7132(8) 0.067(3) Uani 1 1 d . U . . . C68 C 0.2768(16) 0.1623(13) 0.7431(8) 0.075(4) Uani 1 1 d . U . . . H68A H 0.3268 0.1856 0.7402 0.090 Uiso 1 1 calc R U . . . C69 C 0.2241(17) 0.1850(14) 0.7782(9) 0.082(4) Uani 1 1 d . U . . . H69A H 0.2399 0.2224 0.8003 0.099 Uiso 1 1 calc R U . . . C70 C 0.1556(17) 0.1562(15) 0.7809(9) 0.087(4) Uani 1 1 d . U . . . H70A H 0.1207 0.1755 0.8037 0.104 Uiso 1 1 calc R U . . . C71 C 0.1305(16) 0.0980(14) 0.7517(8) 0.084(4) Uani 1 1 d . U . . . H71A H 0.0813 0.0739 0.7561 0.101 Uiso 1 1 calc R U . . . C72 C 0.1799(16) 0.0759(14) 0.7156(9) 0.077(3) Uani 1 1 d . U . . . C73 C 0.1680(11) -0.0608(10) 0.5843(7) 0.049(3) Uani 1 1 d . U . . . C74 C 0.1147(11) -0.1042(11) 0.5580(7) 0.052(3) Uani 1 1 d . U . . . H74A H 0.1046 -0.1563 0.5658 0.062 Uiso 1 1 calc R U . . . C75 C 0.0751(12) -0.0687(11) 0.5187(7) 0.051(3) Uani 1 1 d . U . . . H75A H 0.0361 -0.0956 0.5017 0.061 Uiso 1 1 calc R U . . . C76 C 0.0955(11) 0.0036(10) 0.5073(7) 0.047(3) Uani 1 1 d . U . . . H76A H 0.0724 0.0265 0.4806 0.057 Uiso 1 1 calc R U . . . C77 C 0.1501(10) 0.0464(10) 0.5334(7) 0.045(3) Uani 1 1 d . U . . . H77A H 0.1635 0.0972 0.5244 0.054 Uiso 1 1 calc R U . . . C78 C 0.1837(11) 0.0134(10) 0.5721(7) 0.044(3) Uani 1 1 d . U . . . As2 As 0.14541(11) 0.29221(9) 0.46274(6) 0.0348(5) Uani 1 1 d . . . . . O7 O 0.2473(7) 0.3070(6) 0.4458(4) 0.041(3) Uani 1 1 d . U . . . O8 O 0.1168(8) 0.3552(7) 0.4151(4) 0.050(3) Uani 1 1 d . U . . . O9 O 0.1405(7) 0.3758(6) 0.5016(4) 0.037(3) Uani 1 1 d . U . . . O10 O 0.1809(7) 0.2345(6) 0.5123(4) 0.037(2) Uani 1 1 d . U . . . O11 O 0.0420(7) 0.2728(6) 0.4753(4) 0.038(3) Uani 1 1 d . U . . . O12 O 0.1456(7) 0.2061(6) 0.4255(4) 0.036(2) Uani 1 1 d . U . . . C79 C 0.2482(12) 0.3580(10) 0.4088(6) 0.045(3) Uani 1 1 d . U . . . C80 C 0.3183(13) 0.3819(11) 0.3885(6) 0.052(3) Uani 1 1 d . U . . . H80A H 0.3670 0.3627 0.3994 0.062 Uiso 1 1 calc R U . . . C81 C 0.3152(14) 0.4338(11) 0.3523(7) 0.058(3) Uani 1 1 d . U . . . H81A H 0.3622 0.4521 0.3388 0.070 Uiso 1 1 calc R U . . . C82 C 0.2457(13) 0.4587(12) 0.3362(7) 0.057(3) Uani 1 1 d . U . . . H82A H 0.2437 0.4934 0.3107 0.069 Uiso 1 1 calc R U . . . C83 C 0.1793(13) 0.4347(11) 0.3560(7) 0.054(3) Uani 1 1 d . U . . . H83A H 0.1305 0.4528 0.3446 0.065 Uiso 1 1 calc R U . . . C84 C 0.1812(12) 0.3841(11) 0.3926(6) 0.048(3) Uani 1 1 d . U . . . C85 C 0.1550(10) 0.3540(10) 0.5460(6) 0.038(2) Uani 1 1 d . U . . . C86 C 0.1472(10) 0.4025(10) 0.5842(6) 0.039(3) Uani 1 1 d . U . . . H86A H 0.1321 0.4546 0.5806 0.047 Uiso 1 1 calc R U . . . C87 C 0.1624(10) 0.3714(10) 0.6282(6) 0.041(3) Uani 1 1 d . U . . . H87A H 0.1577 0.4032 0.6548 0.049 Uiso 1 1 calc R U . . . C88 C 0.1839(10) 0.2967(10) 0.6336(6) 0.042(3) Uani 1 1 d . U . . . H88A H 0.1932 0.2773 0.6640 0.051 Uiso 1 1 calc R U . . . C89 C 0.1925(10) 0.2480(10) 0.5955(6) 0.038(3) Uani 1 1 d . U . . . H89A H 0.2080 0.1961 0.5994 0.046 Uiso 1 1 calc R U . . . C90 C 0.1779(10) 0.2776(10) 0.5527(6) 0.037(2) Uani 1 1 d . U . . . C91 C 0.0160(10) 0.2134(9) 0.4490(6) 0.037(2) Uani 1 1 d . U . . . C92 C -0.0619(10) 0.1904(9) 0.4485(6) 0.038(3) Uani 1 1 d . U . . . H92A H -0.1007 0.2140 0.4672 0.045 Uiso 1 1 calc R U . . . C93 C -0.0783(11) 0.1299(9) 0.4182(6) 0.039(3) Uani 1 1 d . U . . . H93A H -0.1307 0.1119 0.4169 0.047 Uiso 1 1 calc R U . . . C94 C -0.0237(10) 0.0933(10) 0.3895(6) 0.038(3) Uani 1 1 d . U . . . H94A H -0.0386 0.0518 0.3700 0.045 Uiso 1 1 calc R U . . . C95 C 0.0498(10) 0.1186(9) 0.3905(6) 0.037(3) Uani 1 1 d . U . . . H95A H 0.0872 0.0961 0.3704 0.044 Uiso 1 1 calc R U . . . C96 C 0.0731(10) 0.1777(9) 0.4206(6) 0.036(2) Uani 1 1 d . U . . . As3 As 0.84701(11) 0.69825(10) 0.04496(7) 0.0387(5) Uani 1 1 d . . . . . O13 O 0.8478(7) 0.6147(7) 0.0834(4) 0.045(3) Uani 1 1 d . U . . . O14 O 0.9502(7) 0.6811(7) 0.0333(5) 0.048(3) Uani 1 1 d . U . . . O15 O 0.7439(6) 0.7114(6) 0.0602(4) 0.034(2) Uani 1 1 d . U . . . O16 O 0.8718(7) 0.7666(7) 0.0917(4) 0.043(3) Uani 1 1 d . U . . . O17 O 0.8139(6) 0.6389(6) -0.0042(4) 0.035(2) Uani 1 1 d . U . . . O18 O 0.8498(7) 0.7808(7) 0.0045(4) 0.042(3) Uani 1 1 d . U . . . C97 C 0.9211(12) 0.5841(11) 0.0875(7) 0.051(3) Uani 1 1 d . U . . . C98 C 0.9420(12) 0.5253(11) 0.1188(8) 0.058(3) Uani 1 1 d . U . . . H98A H 0.9054 0.5042 0.1400 0.069 Uiso 1 1 calc R U . . . C99 C 1.0178(12) 0.5003(12) 0.1172(8) 0.061(3) Uani 1 1 d . U . . . H99A H 1.0333 0.4596 0.1372 0.073 Uiso 1 1 calc R U . . . C100 C 1.0735(13) 0.5319(11) 0.0874(8) 0.060(3) Uani 1 1 d . U . . . H10A H 1.1250 0.5117 0.0872 0.072 Uiso 1 1 calc R U . . . C101 C 1.0539(12) 0.5938(11) 0.0574(8) 0.057(3) Uani 1 1 d . U . . . H10B H 1.0911 0.6162 0.0371 0.068 Uiso 1 1 calc R U . . . C102 C 0.9751(12) 0.6204(11) 0.0597(8) 0.052(3) Uani 1 1 d . U . . . C103 C 0.7363(11) 0.7661(10) 0.0938(6) 0.037(3) Uani 1 1 d . U . . . C104 C 0.6663(11) 0.7915(10) 0.1115(6) 0.039(3) Uani 1 1 d . U . . . H10D H 0.6188 0.7677 0.1022 0.047 Uiso 1 1 calc R U . . . C105 C 0.6655(12) 0.8527(10) 0.1432(6) 0.042(3) Uani 1 1 d . U . . . H10E H 0.6175 0.8717 0.1551 0.051 Uiso 1 1 calc R U . . . C106 C 0.7351(11) 0.8845(11) 0.1568(6) 0.044(3) Uani 1 1 d . U . . . H10F H 0.7337 0.9269 0.1776 0.053 Uiso 1 1 calc R U . . . C107 C 0.8063(12) 0.8591(10) 0.1424(6) 0.043(3) Uani 1 1 d . U . . . H10G H 0.8535 0.8817 0.1532 0.052 Uiso 1 1 calc R U . . . C108 C 0.8062(11) 0.7978(10) 0.1106(6) 0.041(3) Uani 1 1 d . U . . . C109 C 0.8212(10) 0.6784(10) -0.0450(6) 0.039(3) Uani 1 1 d . U . . . C110 C 0.8089(10) 0.6476(11) -0.0886(6) 0.045(3) Uani 1 1 d . U . . . H11C H 0.7944 0.5953 -0.0919 0.054 Uiso 1 1 calc R U . . . C111 C 0.8181(11) 0.6939(12) -0.1280(7) 0.052(3) Uani 1 1 d . U . . . H11D H 0.8115 0.6737 -0.1584 0.062 Uiso 1 1 calc R U . . . C112 C 0.8368(11) 0.7692(12) -0.1210(7) 0.054(3) Uani 1 1 d . U . . . H11E H 0.8431 0.8009 -0.1476 0.065 Uiso 1 1 calc R U . . . C113 C 0.8476(11) 0.8039(12) -0.0754(7) 0.050(3) Uani 1 1 d . U . . . H11F H 0.8600 0.8567 -0.0716 0.060 Uiso 1 1 calc R U . . . C114 C 0.8387(10) 0.7554(11) -0.0386(7) 0.043(3) Uani 1 1 d . U . . . As4 As 0.24123(11) 0.88951(10) 0.14428(6) 0.0381(5) Uani 1 1 d . . . . . O19 O 0.1479(8) 0.9097(7) 0.1717(4) 0.051(3) Uani 1 1 d . U . . . O20 O 0.2840(8) 0.9700(7) 0.1776(4) 0.048(3) Uani 1 1 d . U . . . O21 O 0.2629(7) 0.8194(7) 0.1907(4) 0.042(3) Uani 1 1 d . U . . . O22 O 0.3403(7) 0.8705(7) 0.1228(4) 0.035(2) Uani 1 1 d . U . . . O23 O 0.1941(6) 0.8130(6) 0.1120(4) 0.034(2) Uani 1 1 d . U . . . O24 O 0.2248(6) 0.9529(6) 0.0948(4) 0.036(3) Uani 1 1 d . U . . . C115 C 0.1568(13) 0.9696(12) 0.2038(7) 0.054(3) Uani 1 1 d . U . . . C116 C 0.0956(14) 0.9914(12) 0.2325(7) 0.060(3) Uani 1 1 d . U . . . H11G H 0.0461 0.9668 0.2309 0.072 Uiso 1 1 calc R U . . . C117 C 0.1103(14) 1.0522(12) 0.2645(7) 0.063(3) Uani 1 1 d . U . . . H11I H 0.0695 1.0709 0.2838 0.075 Uiso 1 1 calc R U . . . C118 C 0.1833(13) 1.0834(12) 0.2675(7) 0.060(3) Uani 1 1 d . U . . . H11J H 0.1936 1.1223 0.2898 0.073 Uiso 1 1 calc R U . . . C119 C 0.2439(13) 1.0583(12) 0.2376(6) 0.056(3) Uani 1 1 d . U . . . H11K H 0.2940 1.0817 0.2393 0.067 Uiso 1 1 calc R U . . . C120 C 0.2309(13) 1.0015(11) 0.2067(7) 0.051(3) Uani 1 1 d . U . . . C121 C 0.3402(12) 0.7982(10) 0.1904(6) 0.043(3) Uani 1 1 d . U . . . C122 C 0.3744(12) 0.7523(11) 0.2229(6) 0.047(3) Uani 1 1 d . U . . . H12C H 0.3457 0.7329 0.2485 0.057 Uiso 1 1 calc R U . . . C123 C 0.4502(12) 0.7357(11) 0.2174(6) 0.048(3) Uani 1 1 d . U . . . H12D H 0.4743 0.7025 0.2394 0.058 Uiso 1 1 calc R U . . . C124 C 0.4948(12) 0.7636(11) 0.1819(6) 0.046(3) Uani 1 1 d . U . . . H12E H 0.5485 0.7503 0.1797 0.055 Uiso 1 1 calc R U . . . C125 C 0.4605(11) 0.8118(10) 0.1493(6) 0.043(3) Uani 1 1 d . U . . . H12F H 0.4900 0.8336 0.1247 0.051 Uiso 1 1 calc R U . . . C126 C 0.3814(11) 0.8270(10) 0.1539(6) 0.039(3) Uani 1 1 d . U . . . C127 C 0.1542(10) 0.8423(10) 0.0742(6) 0.039(3) Uani 1 1 d . U . . . C128 C 0.0992(11) 0.8034(11) 0.0505(7) 0.045(3) Uani 1 1 d . U . . . H12G H 0.0855 0.7524 0.0589 0.054 Uiso 1 1 calc R U . . . C129 C 0.0637(11) 0.8398(11) 0.0140(7) 0.052(3) Uani 1 1 d . U . . . H12H H 0.0256 0.8133 -0.0040 0.063 Uiso 1 1 calc R U . . . C130 C 0.0835(11) 0.9179(11) 0.0026(7) 0.051(3) Uani 1 1 d . U . . . H13A H 0.0583 0.9425 -0.0228 0.061 Uiso 1 1 calc R U . . . C131 C 0.1372(10) 0.9563(10) 0.0274(7) 0.043(3) Uani 1 1 d . U . . . H13B H 0.1509 1.0076 0.0197 0.052 Uiso 1 1 calc R U . . . C132 C 0.1726(10) 0.9189(10) 0.0651(6) 0.039(3) Uani 1 1 d . U . . . N1S N -0.0455(12) 0.8421(12) 0.2233(7) 0.090(6) Uiso 1 1 d D U . . . C1S C -0.0130(14) 0.8022(13) 0.1977(8) 0.077(6) Uiso 1 1 d D U . . . C2S C 0.0208(13) 0.7512(13) 0.1630(7) 0.067(6) Uiso 1 1 d D U . . . H2SA H 0.0724 0.7705 0.1540 0.101 Uiso 1 1 calc R U . . . H2SB H -0.0133 0.7493 0.1356 0.101 Uiso 1 1 calc R U . . . H2SC H 0.0262 0.6995 0.1761 0.101 Uiso 1 1 calc R U . . . N2S N 0.5662(14) 0.4491(15) 0.7343(9) 0.116(8) Uiso 1 1 d D U . . . C3S C 0.6276(15) 0.4344(19) 0.7179(11) 0.119(8) Uiso 1 1 d D U . . . C4S C 0.6977(14) 0.3911(17) 0.7046(9) 0.100(8) Uiso 1 1 d D U . . . H4SA H 0.7382 0.4268 0.6940 0.150 Uiso 1 1 calc R U . . . H4SB H 0.6847 0.3553 0.6795 0.150 Uiso 1 1 calc R U . . . H4SC H 0.7172 0.3623 0.7315 0.150 Uiso 1 1 calc R U . . . N3S N -0.0276(18) 0.318(2) 0.3394(11) 0.151(10) Uiso 1 1 d D U . . . C5S C 0.016(2) 0.282(3) 0.3177(14) 0.173(12) Uiso 1 1 d D U . . . C6S C 0.092(2) 0.248(3) 0.3091(14) 0.181(14) Uiso 1 1 d D U . . . H6SA H 0.1074 0.2581 0.2769 0.271 Uiso 1 1 calc R U . . . H6SB H 0.0890 0.1923 0.3141 0.271 Uiso 1 1 calc R U . . . H6SC H 0.1306 0.2701 0.3303 0.271 Uiso 1 1 calc R U . . . N4S N 0.9125(18) 0.1428(18) 0.7104(11) 0.143(9) Uiso 1 1 d D U . . . C7S C 0.898(2) 0.2074(19) 0.7163(15) 0.153(10) Uiso 1 1 d D U . . . C8S C 0.864(2) 0.2839(19) 0.7183(14) 0.160(12) Uiso 1 1 d D U . . . H8SA H 0.8998 0.3184 0.7350 0.240 Uiso 1 1 calc R U . . . H8SB H 0.8141 0.2816 0.7345 0.240 Uiso 1 1 calc R U . . . H8SC H 0.8559 0.3032 0.6866 0.240 Uiso 1 1 calc R U . . . 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 Cu1 0.0383(13) 0.0135(10) 0.0384(12) 0.0026(9) -0.0041(10) -0.0010(9) Cu2 0.0434(13) 0.0228(12) 0.0322(12) 0.0041(9) 0.0029(10) 0.0005(10) N1 0.051(6) 0.018(5) 0.051(6) 0.000(5) 0.002(5) 0.006(5) N2 0.043(5) 0.015(5) 0.048(5) 0.001(5) 0.007(5) 0.000(5) N3 0.036(5) 0.025(5) 0.029(5) 0.003(4) -0.001(4) -0.006(5) N4 0.046(6) 0.026(5) 0.025(5) 0.001(4) -0.007(5) -0.003(5) N5 0.045(5) 0.014(5) 0.025(5) 0.012(4) 0.002(5) -0.002(5) N6 0.043(5) 0.011(5) 0.020(5) 0.004(4) 0.001(4) 0.003(4) N7 0.044(5) 0.013(5) 0.031(5) 0.005(4) -0.003(5) 0.006(4) N8 0.042(5) 0.027(5) 0.031(5) 0.005(5) -0.001(5) 0.002(5) C1 0.073(11) 0.019(8) 0.064(10) 0.001(8) -0.019(9) -0.002(8) C2 0.059(6) 0.020(5) 0.055(6) 0.000(5) 0.001(6) 0.010(5) C3 0.064(7) 0.025(6) 0.060(6) 0.005(6) 0.002(6) 0.012(6) C4 0.061(6) 0.030(6) 0.065(6) 0.004(6) 0.004(6) 0.016(6) C5 0.054(5) 0.031(5) 0.066(6) 0.007(5) 0.007(5) 0.010(5) C6 0.048(5) 0.024(5) 0.054(5) 0.001(5) 0.006(5) 0.006(5) C7 0.053(6) 0.042(6) 0.079(7) 0.010(6) 0.009(6) 0.013(6) C8 0.051(6) 0.041(6) 0.078(7) 0.011(6) 0.011(6) 0.006(6) C9 0.049(5) 0.033(5) 0.067(6) 0.006(5) 0.010(5) 0.004(5) C10 0.045(5) 0.023(5) 0.053(5) 0.001(5) 0.008(5) 0.004(4) C11 0.050(6) 0.031(6) 0.066(6) 0.007(6) 0.011(6) 0.001(5) C12 0.049(6) 0.021(6) 0.059(6) 0.007(5) 0.006(6) 0.000(5) C13 0.046(5) 0.015(5) 0.054(5) -0.001(5) 0.008(5) 0.000(5) C14 0.052(6) 0.012(5) 0.053(6) -0.001(5) 0.003(5) -0.006(5) C15 0.051(6) 0.013(5) 0.049(6) -0.005(5) 0.002(6) -0.003(5) C16 0.048(6) 0.009(5) 0.044(6) -0.005(5) -0.001(5) -0.002(5) C17 0.047(5) 0.011(5) 0.037(5) 0.000(4) -0.004(5) 0.002(4) C18 0.048(6) 0.014(5) 0.035(5) 0.001(5) -0.003(5) 0.004(5) C19 0.048(6) 0.014(5) 0.032(5) 0.005(5) 0.004(5) 0.006(5) C20 0.042(5) 0.015(5) 0.034(5) 0.010(4) 0.003(4) 0.006(4) C21 0.044(5) 0.016(5) 0.031(5) 0.008(4) 0.000(4) 0.006(4) C22 0.044(6) 0.020(5) 0.040(6) 0.008(5) 0.004(5) 0.006(5) C23 0.039(6) 0.019(5) 0.037(6) 0.012(5) 0.001(5) 0.005(5) C24 0.041(5) 0.021(5) 0.037(5) 0.011(4) -0.001(4) 0.008(4) C25 0.041(5) 0.021(5) 0.031(5) 0.009(4) 0.002(4) 0.005(4) C26 0.045(6) 0.025(6) 0.040(6) 0.009(5) -0.002(5) 0.005(5) C27 0.048(6) 0.028(6) 0.037(6) 0.008(5) -0.005(5) -0.002(5) C28 0.047(6) 0.032(6) 0.034(5) 0.007(5) -0.002(5) 0.000(5) C29 0.056(10) 0.045(10) 0.037(9) 0.001(8) -0.004(8) -0.006(9) C30 0.049(9) 0.025(8) 0.030(8) 0.002(7) -0.001(7) -0.005(7) C31 0.049(6) 0.020(5) 0.029(5) 0.007(5) -0.002(5) 0.001(5) C32 0.052(6) 0.023(5) 0.028(6) 0.005(5) -0.002(5) 0.002(5) C33 0.051(6) 0.021(5) 0.029(5) 0.009(5) -0.001(5) 0.001(5) C34 0.047(5) 0.018(5) 0.029(5) 0.006(4) 0.001(4) 0.000(5) C35 0.045(5) 0.012(4) 0.029(5) 0.005(4) 0.003(4) 0.000(4) C36 0.048(6) 0.022(5) 0.028(5) 0.006(5) 0.006(5) 0.000(5) C37 0.047(6) 0.025(6) 0.031(5) 0.006(5) 0.004(5) -0.002(5) C38 0.048(5) 0.020(5) 0.030(5) 0.006(4) 0.000(4) -0.003(5) C39 0.043(5) 0.012(4) 0.028(5) 0.008(4) 0.002(4) 0.000(4) C40 0.048(6) 0.020(5) 0.029(5) 0.005(5) -0.006(5) -0.007(5) C41 0.048(6) 0.018(5) 0.025(5) 0.007(5) -0.007(5) -0.004(5) C42 0.045(5) 0.013(5) 0.026(5) 0.006(4) -0.001(4) 0.004(4) C43 0.042(6) 0.016(5) 0.027(5) 0.003(5) 0.001(5) 0.006(5) C44 0.039(6) 0.018(5) 0.027(5) 0.002(5) 0.000(5) 0.002(5) C45 0.036(6) 0.023(5) 0.030(5) 0.004(5) -0.001(5) 0.002(5) C46 0.037(5) 0.028(5) 0.031(5) 0.005(4) -0.001(4) 0.001(5) C47 0.037(6) 0.037(6) 0.036(6) 0.007(5) 0.002(5) 0.002(5) C48 0.038(6) 0.042(6) 0.036(6) 0.006(5) -0.003(5) -0.001(5) C49 0.039(5) 0.039(5) 0.032(5) 0.006(5) -0.006(4) -0.008(5) C50 0.039(5) 0.031(5) 0.029(5) 0.003(4) -0.004(4) -0.009(4) C51 0.037(6) 0.037(6) 0.032(5) 0.009(5) -0.009(5) -0.012(5) C52 0.040(6) 0.036(6) 0.029(5) 0.006(5) -0.011(5) -0.014(5) C53 0.046(5) 0.031(5) 0.030(5) 0.002(5) -0.011(4) -0.013(5) C54 0.042(5) 0.029(5) 0.025(5) 0.001(4) -0.008(4) -0.009(5) C55 0.054(6) 0.027(6) 0.033(6) 0.006(5) -0.012(5) -0.012(5) C56 0.054(6) 0.025(6) 0.036(6) 0.006(5) -0.011(5) -0.004(5) C57 0.054(6) 0.022(5) 0.031(5) 0.005(5) -0.010(5) 0.000(5) C58 0.077(11) 0.016(8) 0.040(9) 0.011(7) 0.004(8) 0.022(8) Cu3 0.0589(15) 0.0223(12) 0.0333(12) -0.0053(9) 0.0107(11) -0.0059(11) Cu4 0.0315(12) 0.0284(13) 0.0535(14) -0.0144(11) -0.0138(10) 0.0055(10) N9 0.078(7) 0.031(5) 0.023(5) -0.004(5) -0.010(5) -0.019(5) N10 0.059(6) 0.031(5) 0.033(5) -0.009(5) 0.007(5) -0.009(5) N11 0.033(5) 0.016(5) 0.035(5) -0.006(4) -0.003(4) -0.005(4) N12 0.046(5) 0.021(5) 0.028(5) 0.000(4) -0.014(5) 0.003(5) N13 0.056(6) 0.026(5) 0.031(5) -0.005(5) -0.010(5) -0.001(5) N14 0.039(5) 0.021(5) 0.028(5) -0.005(4) -0.002(4) -0.006(5) N15 0.032(5) 0.057(6) 0.100(7) -0.029(6) -0.011(6) 0.006(5) N16 0.053(6) 0.058(7) 0.125(8) -0.024(7) -0.030(7) 0.027(6) C1A 0.100(12) 0.037(10) 0.039(9) 0.001(8) -0.015(9) -0.009(9) C2A 0.086(7) 0.032(6) 0.028(5) 0.000(5) -0.011(5) -0.018(6) C3A 0.086(7) 0.040(6) 0.033(6) 0.007(5) -0.015(6) -0.020(6) C4A 0.080(7) 0.045(6) 0.032(6) 0.005(6) -0.015(6) -0.022(6) C5A 0.074(6) 0.047(5) 0.027(5) 0.000(5) -0.010(5) -0.023(5) C6A 0.070(6) 0.039(5) 0.025(5) -0.005(5) -0.005(5) -0.021(5) C7A 0.072(7) 0.056(6) 0.032(6) -0.004(6) -0.006(6) -0.022(6) C8A 0.068(7) 0.057(6) 0.034(6) -0.010(6) 0.002(6) -0.017(6) C9A 0.061(6) 0.049(5) 0.034(5) -0.011(5) 0.005(5) -0.012(5) C10A 0.063(6) 0.040(5) 0.028(5) -0.009(5) 0.002(5) -0.013(5) C11A 0.059(6) 0.050(6) 0.041(6) -0.013(6) 0.012(5) -0.005(6) C12A 0.057(6) 0.039(6) 0.045(6) -0.010(5) 0.011(5) -0.006(6) C13A 0.056(6) 0.030(5) 0.040(5) -0.012(5) 0.009(5) -0.006(5) C14A 0.056(6) 0.028(6) 0.043(6) -0.011(5) 0.008(5) -0.002(5) C15A 0.050(6) 0.025(6) 0.044(6) -0.009(5) 0.007(5) 0.002(5) C16A 0.045(6) 0.021(6) 0.039(6) -0.008(5) 0.008(5) 0.000(5) C17A 0.038(5) 0.017(5) 0.033(5) -0.006(4) 0.000(4) -0.006(4) C18A 0.039(6) 0.017(5) 0.029(5) -0.003(5) -0.002(5) -0.007(5) C19A 0.035(5) 0.018(5) 0.027(5) 0.000(5) -0.006(5) -0.007(5) C20A 0.034(5) 0.018(5) 0.029(5) 0.001(4) -0.005(4) -0.001(4) C21A 0.034(5) 0.017(5) 0.030(5) -0.001(4) -0.005(4) 0.002(4) C22A 0.035(5) 0.023(5) 0.034(5) 0.002(5) -0.004(5) -0.003(5) C23A 0.036(6) 0.020(5) 0.033(5) 0.004(5) -0.002(5) 0.002(5) C24A 0.041(5) 0.018(5) 0.029(5) 0.002(4) -0.005(4) 0.002(4) C25A 0.039(5) 0.018(5) 0.029(5) -0.002(4) -0.008(4) 0.002(4) C26A 0.047(6) 0.022(5) 0.027(5) -0.002(5) -0.006(5) -0.001(5) C27A 0.051(6) 0.026(6) 0.029(6) -0.004(5) -0.013(5) 0.001(5) C28A 0.050(6) 0.020(5) 0.031(5) -0.004(5) -0.017(5) 0.002(5) C29A 0.071(10) 0.030(9) 0.048(9) -0.013(8) -0.032(8) 0.007(8) C30A 0.083(11) 0.035(9) 0.031(8) -0.004(8) -0.001(8) -0.002(9) C31A 0.063(6) 0.033(6) 0.037(5) -0.007(5) -0.011(5) 0.001(5) C32A 0.064(7) 0.039(6) 0.043(6) -0.011(6) -0.018(6) 0.000(6) C33A 0.060(6) 0.037(6) 0.043(6) -0.009(6) -0.019(5) -0.004(6) C34A 0.051(5) 0.030(5) 0.037(5) -0.008(5) -0.015(5) -0.003(5) C35A 0.048(5) 0.023(5) 0.028(5) -0.005(4) -0.011(4) -0.003(5) C36A 0.048(6) 0.031(6) 0.041(6) -0.006(5) -0.012(5) -0.002(5) C37A 0.046(6) 0.030(6) 0.038(6) -0.002(5) -0.007(5) 0.000(5) C38A 0.042(5) 0.028(5) 0.030(5) -0.004(4) -0.005(4) 0.001(5) C39A 0.043(5) 0.024(5) 0.027(4) -0.005(4) -0.007(4) -0.002(4) C40A 0.043(6) 0.031(6) 0.026(5) -0.008(5) 0.000(5) 0.003(5) C41A 0.042(6) 0.028(6) 0.028(5) -0.008(5) 0.000(5) -0.003(5) C42A 0.040(5) 0.026(5) 0.033(5) -0.007(4) -0.004(4) -0.007(5) C43A 0.042(6) 0.035(6) 0.041(6) -0.012(5) -0.002(5) -0.013(5) C44A 0.044(6) 0.040(6) 0.053(6) -0.019(6) 0.004(6) -0.011(5) C45A 0.041(6) 0.047(6) 0.067(6) -0.023(6) 0.006(6) -0.005(6) C46A 0.037(5) 0.057(6) 0.088(6) -0.024(6) -0.002(5) -0.002(5) C47A 0.041(6) 0.072(7) 0.105(7) -0.022(7) -0.005(6) -0.002(6) C48A 0.049(6) 0.080(7) 0.120(8) -0.021(7) -0.008(7) 0.001(7) C49A 0.051(6) 0.081(7) 0.127(7) -0.022(7) -0.011(6) 0.012(6) C50A 0.043(5) 0.067(6) 0.118(7) -0.025(6) -0.017(6) 0.013(5) C51A 0.061(7) 0.088(8) 0.135(8) -0.023(8) -0.011(7) 0.018(7) C52A 0.065(7) 0.086(8) 0.136(8) -0.024(8) -0.016(7) 0.022(7) C53A 0.066(6) 0.080(7) 0.132(7) -0.025(7) -0.021(6) 0.025(6) C54A 0.054(6) 0.068(6) 0.125(7) -0.025(6) -0.023(6) 0.023(6) C55A 0.072(7) 0.076(7) 0.133(8) -0.022(8) -0.027(7) 0.031(7) C56A 0.069(7) 0.070(7) 0.132(9) -0.021(8) -0.034(8) 0.029(7) C57A 0.061(7) 0.061(7) 0.132(8) -0.021(7) -0.035(7) 0.027(7) C58A 0.079(12) 0.043(11) 0.141(14) -0.008(11) -0.049(12) 0.009(10) As1 0.0631(14) 0.0227(11) 0.0525(12) 0.0109(9) 0.0217(10) 0.0029(10) O1 0.099(8) 0.036(6) 0.045(6) 0.017(5) 0.015(6) 0.009(6) O2 0.064(7) 0.034(6) 0.038(6) 0.005(5) 0.005(5) 0.008(5) O3 0.092(8) 0.026(6) 0.044(6) 0.005(5) 0.027(6) 0.011(6) O4 0.097(8) 0.059(8) 0.079(8) 0.020(6) 0.043(7) 0.005(7) O5 0.052(6) 0.023(6) 0.079(7) 0.010(5) 0.007(6) -0.010(5) O6 0.045(6) 0.012(5) 0.062(6) 0.012(5) 0.010(5) -0.001(5) C61 0.093(7) 0.037(6) 0.046(5) 0.009(5) 0.008(6) 0.013(5) C62 0.099(8) 0.041(7) 0.054(6) 0.008(6) 0.002(7) 0.013(6) C63 0.101(8) 0.044(7) 0.058(7) 0.005(6) -0.005(7) 0.011(7) C64 0.095(8) 0.045(7) 0.057(7) -0.001(6) -0.002(7) 0.013(7) C65 0.086(8) 0.039(7) 0.050(6) -0.003(6) 0.001(6) 0.015(6) C66 0.079(6) 0.035(6) 0.043(5) 0.002(5) 0.005(5) 0.013(5) C67 0.104(7) 0.036(6) 0.062(6) 0.010(5) 0.035(6) 0.012(6) C68 0.116(8) 0.040(7) 0.069(7) 0.007(6) 0.036(7) 0.016(7) C69 0.122(9) 0.046(7) 0.079(8) 0.005(7) 0.040(8) 0.016(7) C70 0.119(9) 0.056(8) 0.085(8) 0.003(7) 0.045(8) 0.019(8) C71 0.113(9) 0.058(7) 0.082(8) 0.007(6) 0.045(7) 0.014(7) C72 0.105(8) 0.050(6) 0.076(7) 0.012(5) 0.043(6) 0.013(6) C73 0.052(6) 0.021(5) 0.075(6) 0.006(5) 0.012(5) -0.010(5) C74 0.057(7) 0.023(6) 0.076(7) -0.001(6) 0.016(6) -0.013(5) C75 0.054(7) 0.025(6) 0.075(7) -0.009(6) 0.016(6) -0.013(6) C76 0.050(7) 0.023(6) 0.069(7) -0.011(6) 0.018(6) -0.012(5) C77 0.047(6) 0.021(6) 0.069(7) -0.006(5) 0.017(6) -0.008(5) C78 0.045(6) 0.017(5) 0.069(6) 0.003(5) 0.015(5) -0.007(5) As2 0.0518(12) 0.0127(9) 0.0399(11) 0.0002(8) -0.0058(9) 0.0000(8) O7 0.063(6) 0.024(6) 0.036(6) 0.006(5) -0.003(5) -0.008(5) O8 0.077(7) 0.029(6) 0.043(6) 0.006(5) -0.015(6) -0.003(6) O9 0.057(6) 0.014(5) 0.040(5) -0.010(5) -0.002(5) -0.004(5) O10 0.048(6) 0.020(5) 0.041(5) 0.000(5) -0.005(5) 0.005(5) O11 0.042(6) 0.013(5) 0.059(6) 0.001(5) -0.009(5) 0.008(5) O12 0.042(6) 0.016(5) 0.050(6) -0.003(5) -0.003(5) -0.001(5) C79 0.069(6) 0.027(5) 0.039(5) 0.004(5) -0.009(5) -0.011(5) C80 0.078(7) 0.031(6) 0.046(6) 0.003(5) -0.013(6) -0.018(6) C81 0.085(8) 0.036(6) 0.053(7) 0.002(6) -0.016(6) -0.019(6) C82 0.086(8) 0.033(6) 0.054(7) 0.005(6) -0.020(6) -0.014(6) C83 0.082(7) 0.031(6) 0.049(6) 0.004(5) -0.020(6) -0.009(6) C84 0.075(6) 0.026(5) 0.042(5) 0.004(5) -0.015(5) -0.007(5) C85 0.046(5) 0.024(5) 0.044(5) -0.008(5) -0.002(5) -0.004(5) C86 0.041(6) 0.030(6) 0.046(6) -0.010(5) -0.004(5) -0.007(5) C87 0.042(6) 0.035(6) 0.046(6) -0.011(5) -0.010(6) -0.001(5) C88 0.042(6) 0.037(6) 0.048(6) -0.010(5) -0.010(6) 0.002(6) C89 0.040(6) 0.031(6) 0.044(6) -0.006(5) -0.007(5) 0.003(5) C90 0.043(5) 0.026(5) 0.041(5) -0.005(4) -0.003(5) 0.001(5) C91 0.042(5) 0.013(5) 0.056(6) 0.007(4) -0.010(5) 0.002(4) C92 0.042(6) 0.014(5) 0.058(6) 0.010(5) -0.013(5) 0.001(5) C93 0.044(6) 0.016(6) 0.058(7) 0.010(5) -0.015(6) -0.002(5) C94 0.043(6) 0.016(6) 0.054(6) 0.008(5) -0.012(6) -0.004(5) C95 0.044(6) 0.014(5) 0.053(6) 0.007(5) -0.009(5) 0.001(5) C96 0.044(5) 0.012(5) 0.053(5) 0.006(4) -0.006(5) 0.003(4) As3 0.0380(11) 0.0220(10) 0.0561(12) 0.0020(9) -0.0197(9) -0.0082(8) O13 0.048(6) 0.024(6) 0.063(6) 0.003(5) -0.033(5) -0.008(5) O14 0.045(6) 0.020(5) 0.080(7) 0.005(5) -0.021(6) -0.008(5) O15 0.043(6) 0.028(5) 0.031(5) -0.001(4) -0.011(5) -0.002(5) O16 0.052(6) 0.025(6) 0.052(6) -0.001(5) -0.023(5) -0.012(5) O17 0.037(5) 0.019(5) 0.049(6) -0.002(5) -0.019(5) -0.003(5) O18 0.040(6) 0.034(6) 0.052(6) 0.013(5) -0.013(5) -0.005(5) C97 0.053(6) 0.024(5) 0.074(6) -0.003(5) -0.036(5) -0.005(5) C98 0.060(7) 0.028(6) 0.085(7) -0.005(6) -0.041(6) -0.004(6) C99 0.062(7) 0.031(6) 0.090(8) -0.004(6) -0.044(6) -0.002(6) C100 0.057(7) 0.032(6) 0.091(8) -0.002(6) -0.041(6) -0.003(6) C101 0.053(6) 0.029(6) 0.088(7) -0.001(6) -0.035(6) -0.001(6) C102 0.050(6) 0.025(5) 0.081(6) -0.001(5) -0.031(5) -0.005(5) C103 0.051(5) 0.025(5) 0.034(5) 0.001(4) -0.012(5) -0.004(5) C104 0.057(6) 0.027(6) 0.034(6) 0.000(5) -0.008(5) -0.005(6) C105 0.064(7) 0.028(6) 0.034(6) 0.000(5) -0.009(6) -0.006(6) C106 0.067(7) 0.029(6) 0.037(6) 0.002(5) -0.012(6) -0.005(6) C107 0.063(6) 0.028(6) 0.038(6) 0.004(5) -0.017(6) -0.008(6) C108 0.056(6) 0.025(5) 0.042(5) 0.003(5) -0.017(5) -0.005(5) C109 0.035(5) 0.031(5) 0.050(5) 0.006(5) -0.016(5) -0.002(5) C110 0.041(6) 0.039(6) 0.055(6) 0.006(6) -0.016(6) 0.000(6) C111 0.047(6) 0.050(6) 0.058(7) 0.011(6) -0.018(6) 0.001(6) C112 0.050(6) 0.052(7) 0.061(7) 0.015(6) -0.019(6) -0.001(6) C113 0.045(6) 0.045(6) 0.060(6) 0.009(6) -0.017(6) -0.006(6) C114 0.039(5) 0.037(5) 0.054(5) 0.010(5) -0.017(5) -0.004(5) As4 0.0506(12) 0.0236(10) 0.0401(10) -0.0055(8) 0.0126(9) -0.0103(9) O19 0.067(7) 0.037(6) 0.049(6) -0.018(5) 0.018(6) -0.010(6) O20 0.069(7) 0.036(6) 0.039(6) -0.011(5) 0.008(5) -0.006(5) O21 0.062(6) 0.028(6) 0.037(5) 0.000(5) 0.001(5) -0.015(5) O22 0.047(6) 0.032(6) 0.026(5) 0.001(5) 0.006(5) -0.003(5) O23 0.043(6) 0.012(5) 0.046(6) -0.004(4) 0.001(5) -0.004(4) O24 0.040(6) 0.024(5) 0.046(6) 0.000(5) 0.005(5) -0.009(5) C115 0.075(6) 0.041(6) 0.048(6) -0.015(5) 0.013(5) -0.008(5) C116 0.084(7) 0.047(7) 0.049(6) -0.014(6) 0.012(6) -0.007(6) C117 0.090(8) 0.048(7) 0.051(7) -0.008(6) 0.011(7) -0.005(7) C118 0.088(8) 0.044(7) 0.050(7) -0.003(6) 0.010(6) -0.007(7) C119 0.084(7) 0.039(6) 0.045(6) -0.003(6) 0.010(6) -0.014(6) C120 0.075(6) 0.036(6) 0.043(5) -0.008(5) 0.010(5) -0.010(5) C121 0.061(6) 0.031(5) 0.037(5) 0.000(5) 0.000(5) -0.008(5) C122 0.067(7) 0.034(6) 0.041(6) 0.004(5) 0.002(6) -0.008(6) C123 0.066(7) 0.037(6) 0.041(6) 0.007(6) 0.002(6) -0.004(6) C124 0.059(7) 0.039(6) 0.039(6) 0.006(5) 0.001(6) -0.002(6) C125 0.058(6) 0.036(6) 0.033(6) 0.003(5) 0.001(6) -0.001(6) C126 0.054(5) 0.032(5) 0.031(5) 0.002(4) 0.001(5) -0.005(5) C127 0.040(5) 0.023(5) 0.054(5) -0.005(5) 0.000(5) -0.002(5) C128 0.045(6) 0.028(6) 0.063(7) -0.006(5) -0.007(6) -0.003(5) C129 0.051(6) 0.034(6) 0.071(7) -0.004(6) -0.016(6) -0.005(6) C130 0.050(6) 0.031(6) 0.071(7) 0.001(6) -0.018(6) -0.004(6) C131 0.040(6) 0.026(6) 0.064(7) 0.005(5) -0.009(5) -0.010(5) C132 0.038(5) 0.025(5) 0.054(6) -0.001(5) -0.001(5) -0.006(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 N6 2.011(13) . ? Cu1 N1 2.024(14) . ? Cu1 N2 2.036(14) . ? Cu1 N5 2.042(13) . ? Cu2 N4 2.021(13) . ? Cu2 N8 2.044(14) . ? Cu2 N7 2.045(13) . ? Cu2 N3 2.046(14) . ? N1 C2 1.30(2) . ? N1 C6 1.37(2) . ? N2 C13 1.31(2) . ? N2 C10 1.36(2) . ? N3 C46 1.31(2) . ? N3 C50 1.38(2) . ? N4 C54 1.33(2) . ? N4 C57 1.37(2) . ? N5 C31 1.34(2) . ? N5 C35 1.36(2) . ? N6 C42 1.341(19) . ? N6 C39 1.380(19) . ? N7 C21 1.33(2) . ? N7 C17 1.34(2) . ? N8 C28 1.31(2) . ? N8 C25 1.37(2) . ? C1 C2 1.50(3) . ? C2 C3 1.46(3) . ? C3 C4 1.33(3) . ? C4 C5 1.42(3) . ? C5 C7 1.40(3) . ? C5 C6 1.40(3) . ? C6 C10 1.45(2) . ? C7 C8 1.37(3) . ? C8 C9 1.40(3) . ? C9 C10 1.39(3) . ? C9 C11 1.44(3) . ? C11 C12 1.37(3) . ? C12 C13 1.43(2) . ? C13 C14 1.48(2) . ? C14 C15 1.54(2) . ? C15 C16 1.53(2) . ? C16 C17 1.53(2) . ? C17 C18 1.41(2) . ? C18 C19 1.38(2) . ? C19 C20 1.42(2) . ? C20 C22 1.39(2) . ? C20 C21 1.39(2) . ? C21 C25 1.47(2) . ? C22 C23 1.36(2) . ? C23 C24 1.43(2) . ? C24 C26 1.39(2) . ? C24 C25 1.41(2) . ? C26 C27 1.38(2) . ? C27 C28 1.41(2) . ? C28 C29 1.53(2) . ? C30 C31 1.50(2) . ? C31 C32 1.38(2) . ? C32 C33 1.38(2) . ? C33 C34 1.41(2) . ? C34 C35 1.38(2) . ? C34 C36 1.43(2) . ? C35 C39 1.45(2) . ? C36 C37 1.32(2) . ? C37 C38 1.43(2) . ? C38 C39 1.40(2) . ? C38 C40 1.41(2) . ? C40 C41 1.36(2) . ? C41 C42 1.39(2) . ? C42 C43 1.51(2) . ? C43 C44 1.53(2) . ? C44 C45 1.54(2) . ? C45 C46 1.51(2) . ? C46 C47 1.39(2) . ? C47 C48 1.36(2) . ? C48 C49 1.42(3) . ? C49 C50 1.40(2) . ? C49 C51 1.46(2) . ? C50 C54 1.44(2) . ? C51 C52 1.32(2) . ? C52 C53 1.41(2) . ? C53 C55 1.40(2) . ? C53 C54 1.44(2) . ? C55 C56 1.38(2) . ? C56 C57 1.39(2) . ? C57 C58 1.45(2) . ? Cu3 N14 2.018(13) . ? Cu3 N9 2.027(14) . ? Cu3 N10 2.029(15) . ? Cu3 N13 2.041(15) . ? Cu4 N16 1.981(17) . ? Cu4 N12 2.032(14) . ? Cu4 N11 2.032(13) . ? Cu4 N15 2.055(17) . ? N9 C2A 1.33(2) . ? N9 C6A 1.37(2) . ? N10 C13A 1.32(2) . ? N10 C10A 1.39(2) . ? N11 C17A 1.312(19) . ? N11 C21A 1.381(19) . ? N12 C28A 1.34(2) . ? N12 C25A 1.39(2) . ? N13 C31A 1.35(2) . ? N13 C35A 1.35(2) . ? N14 C42A 1.339(19) . ? N14 C39A 1.37(2) . ? N15 C50A 1.34(3) . ? N15 C46A 1.36(3) . ? N16 C57A 1.31(3) . ? N16 C54A 1.34(3) . ? C1A C2A 1.50(3) . ? C2A C3A 1.43(3) . ? C3A C4A 1.31(3) . ? C4A C5A 1.36(3) . ? C5A C6A 1.38(3) . ? C5A C7A 1.47(3) . ? C6A C10A 1.43(3) . ? C7A C8A 1.30(3) . ? C8A C9A 1.43(3) . ? C9A C10A 1.39(3) . ? C9A C11A 1.39(3) . ? C11A C12A 1.33(3) . ? C12A C13A 1.40(2) . ? C13A C14A 1.53(2) . ? C14A C15A 1.53(2) . ? C15A C16A 1.53(2) . ? C16A C17A 1.50(2) . ? C17A C18A 1.42(2) . ? C18A C19A 1.33(2) . ? C19A C20A 1.40(2) . ? C20A C21A 1.37(2) . ? C20A C22A 1.48(2) . ? C21A C25A 1.44(2) . ? C22A C23A 1.31(2) . ? C23A C24A 1.43(2) . ? C24A C25A 1.39(2) . ? C24A C26A 1.42(2) . ? C26A C27A 1.39(2) . ? C27A C28A 1.38(2) . ? C28A C29A 1.48(2) . ? C30A C31A 1.47(2) . ? C31A C32A 1.36(3) . ? C32A C33A 1.40(3) . ? C33A C34A 1.41(2) . ? C34A C35A 1.38(2) . ? C34A C36A 1.46(2) . ? C35A C39A 1.47(2) . ? C36A C37A 1.33(2) . ? C37A C38A 1.39(2) . ? C38A C39A 1.41(2) . ? C38A C40A 1.43(2) . ? C40A C41A 1.38(2) . ? C41A C42A 1.40(2) . ? C42A C43A 1.49(2) . ? C43A C44A 1.53(2) . ? C44A C45A 1.49(3) . ? C45A C46A 1.47(3) . ? C46A C47A 1.44(3) . ? C47A C48A 1.38(3) . ? C48A C49A 1.40(4) . ? C49A C50A 1.37(3) . ? C49A C51A 1.42(3) . ? C50A C54A 1.41(4) . ? C51A C52A 1.32(4) . ? C52A C53A 1.42(4) . ? C53A C55A 1.44(4) . ? C53A C54A 1.46(3) . ? C55A C56A 1.33(3) . ? C56A C57A 1.44(3) . ? C57A C58A 1.46(3) . ? As1 O5 1.823(13) . ? As1 O6 1.825(11) . ? As1 O4 1.836(15) . ? As1 O3 1.854(14) . ? As1 O1 1.859(13) . ? As1 O2 1.860(12) . ? O1 C61 1.36(2) . ? O2 C66 1.39(2) . ? O3 C67 1.34(2) . ? O4 C72 1.42(3) . ? O5 C73 1.36(2) . ? O6 C78 1.36(2) . ? C61 C62 1.38(3) . ? C61 C66 1.40(3) . ? C62 C63 1.33(3) . ? C63 C64 1.40(3) . ? C64 C65 1.43(3) . ? C65 C66 1.34(3) . ? C67 C72 1.35(3) . ? C67 C68 1.38(3) . ? C68 C69 1.41(3) . ? C69 C70 1.28(3) . ? C70 C71 1.38(4) . ? C71 C72 1.40(3) . ? C73 C78 1.37(2) . ? C73 C74 1.40(3) . ? C74 C75 1.45(3) . ? C75 C76 1.35(2) . ? C76 C77 1.41(3) . ? C77 C78 1.38(3) . ? As2 O8 1.822(12) . ? As2 O7 1.831(12) . ? As2 O9 1.838(10) . ? As2 O11 1.839(12) . ? As2 O12 1.843(11) . ? As2 O10 1.845(11) . ? O7 C79 1.39(2) . ? O8 C84 1.37(2) . ? O9 C85 1.35(2) . ? O10 C90 1.39(2) . ? O11 C91 1.35(2) . ? O12 C96 1.34(2) . ? C79 C84 1.32(3) . ? C79 C80 1.40(3) . ? C80 C81 1.38(3) . ? C81 C82 1.35(3) . ? C82 C83 1.34(3) . ? C83 C84 1.37(3) . ? C85 C86 1.39(2) . ? C85 C90 1.40(2) . ? C86 C87 1.40(2) . ? C87 C88 1.36(2) . ? C88 C89 1.39(2) . ? C89 C90 1.36(2) . ? C91 C92 1.39(2) . ? C91 C96 1.42(2) . ? C92 C93 1.40(2) . ? C93 C94 1.40(2) . ? C94 C95 1.33(2) . ? C95 C96 1.40(2) . ? As3 O14 1.823(12) . ? As3 O13 1.828(12) . ? As3 O15 1.835(11) . ? As3 O17 1.840(11) . ? As3 O16 1.845(11) . ? As3 O18 1.850(11) . ? O13 C97 1.37(2) . ? O14 C102 1.37(2) . ? O15 C103 1.364(19) . ? O16 C108 1.36(2) . ? O17 C109 1.37(2) . ? O18 C114 1.33(2) . ? C97 C102 1.38(3) . ? C97 C98 1.41(3) . ? C98 C99 1.37(3) . ? C99 C100 1.40(3) . ? C100 C101 1.42(3) . ? C101 C102 1.43(3) . ? C103 C104 1.38(2) . ? C103 C108 1.40(2) . ? C104 C105 1.40(2) . ? C105 C106 1.37(2) . ? C106 C107 1.36(3) . ? C107 C108 1.41(2) . ? C109 C110 1.38(3) . ? C109 C114 1.39(3) . ? C110 C111 1.40(3) . ? C111 C112 1.36(3) . ? C112 C113 1.46(3) . ? C113 C114 1.37(3) . ? As4 O23 1.811(11) . ? As4 O19 1.818(12) . ? As4 O24 1.821(11) . ? As4 O22 1.837(11) . ? As4 O21 1.846(12) . ? As4 O20 1.848(12) . ? O19 C115 1.40(2) . ? O20 C120 1.35(2) . ? O21 C121 1.37(2) . ? O22 C126 1.37(2) . ? O23 C127 1.38(2) . ? O24 C132 1.37(2) . ? C115 C120 1.39(3) . ? C115 C116 1.39(3) . ? C116 C117 1.43(3) . ? C117 C118 1.36(3) . ? C118 C119 1.42(3) . ? C119 C120 1.35(3) . ? C121 C122 1.36(2) . ? C121 C126 1.36(2) . ? C122 C123 1.34(3) . ? C123 C124 1.37(2) . ? C124 C125 1.39(2) . ? C125 C126 1.39(2) . ? C127 C128 1.34(2) . ? C127 C132 1.39(2) . ? C128 C129 1.37(3) . ? C129 C130 1.44(3) . ? C130 C131 1.34(2) . ? C131 C132 1.40(2) . ? N1S C1S 1.157(12) . ? C1S C2S 1.458(13) . ? N2S C3S 1.182(13) . ? C3S C4S 1.469(13) . ? N3S C5S 1.168(14) . ? C5S C6S 1.443(14) . ? N4S C7S 1.165(13) . ? C7S C8S 1.455(13) . ? 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 N6 Cu1 N1 124.4(5) . . ? N6 Cu1 N2 136.3(5) . . ? N1 Cu1 N2 83.5(6) . . ? N6 Cu1 N5 82.4(5) . . ? N1 Cu1 N5 122.2(5) . . ? N2 Cu1 N5 112.4(5) . . ? N4 Cu2 N8 124.3(5) . . ? N4 Cu2 N7 121.5(5) . . ? N8 Cu2 N7 82.4(5) . . ? N4 Cu2 N3 82.7(5) . . ? N8 Cu2 N3 118.0(5) . . ? N7 Cu2 N3 133.7(5) . . ? C2 N1 C6 119.8(16) . . ? C2 N1 Cu1 130.0(14) . . ? C6 N1 Cu1 110.2(11) . . ? C13 N2 C10 118.7(16) . . ? C13 N2 Cu1 129.6(12) . . ? C10 N2 Cu1 111.2(11) . . ? C46 N3 C50 118.5(14) . . ? C46 N3 Cu2 130.9(11) . . ? C50 N3 Cu2 110.5(11) . . ? C54 N4 C57 119.1(14) . . ? C54 N4 Cu2 111.8(11) . . ? C57 N4 Cu2 129.0(12) . . ? C31 N5 C35 117.3(14) . . ? C31 N5 Cu1 130.2(12) . . ? C35 N5 Cu1 112.1(10) . . ? C42 N6 C39 117.9(14) . . ? C42 N6 Cu1 129.9(11) . . ? C39 N6 Cu1 112.2(10) . . ? C21 N7 C17 118.5(14) . . ? C21 N7 Cu2 112.5(10) . . ? C17 N7 Cu2 129.0(11) . . ? C28 N8 C25 118.1(15) . . ? C28 N8 Cu2 130.4(12) . . ? C25 N8 Cu2 111.5(11) . . ? N1 C2 C3 120.8(18) . . ? N1 C2 C1 117.5(16) . . ? C3 C2 C1 121.7(16) . . ? C4 C3 C2 118.6(18) . . ? C3 C4 C5 122.1(19) . . ? C7 C5 C6 120.1(18) . . ? C7 C5 C4 124.4(19) . . ? C6 C5 C4 115.5(19) . . ? N1 C6 C5 123.1(17) . . ? N1 C6 C10 118.5(16) . . ? C5 C6 C10 118.4(17) . . ? C8 C7 C5 121(2) . . ? C7 C8 C9 120(2) . . ? C10 C9 C8 120.2(18) . . ? C10 C9 C11 118.1(18) . . ? C8 C9 C11 121.6(19) . . ? N2 C10 C9 124.2(16) . . ? N2 C10 C6 116.2(16) . . ? C9 C10 C6 119.6(17) . . ? C12 C11 C9 115.6(18) . . ? C11 C12 C13 123.0(17) . . ? N2 C13 C12 120.3(17) . . ? N2 C13 C14 120.0(16) . . ? C12 C13 C14 119.7(15) . . ? C13 C14 C15 114.1(15) . . ? C16 C15 C14 113.3(14) . . ? C15 C16 C17 110.4(13) . . ? N7 C17 C18 121.2(15) . . ? N7 C17 C16 117.0(14) . . ? C18 C17 C16 121.8(15) . . ? C19 C18 C17 119.6(16) . . ? C18 C19 C20 120.0(15) . . ? C22 C20 C21 121.4(16) . . ? C22 C20 C19 123.5(15) . . ? C21 C20 C19 115.1(15) . . ? N7 C21 C20 125.6(15) . . ? N7 C21 C25 117.0(14) . . ? C20 C21 C25 117.3(15) . . ? C23 C22 C20 121.8(16) . . ? C22 C23 C24 120.5(16) . . ? C26 C24 C25 118.0(15) . . ? C26 C24 C23 123.5(16) . . ? C25 C24 C23 118.4(16) . . ? N8 C25 C24 122.9(15) . . ? N8 C25 C21 116.6(15) . . ? C24 C25 C21 120.4(15) . . ? C27 C26 C24 118.5(17) . . ? C26 C27 C28 120.1(17) . . ? N8 C28 C27 122.2(16) . . ? N8 C28 C29 116.6(16) . . ? C27 C28 C29 121.1(16) . . ? N5 C31 C32 121.1(16) . . ? N5 C31 C30 115.5(15) . . ? C32 C31 C30 123.4(15) . . ? C33 C32 C31 121.8(16) . . ? C32 C33 C34 118.0(16) . . ? C35 C34 C33 116.5(16) . . ? C35 C34 C36 120.1(15) . . ? C33 C34 C36 123.4(16) . . ? N5 C35 C34 125.0(15) . . ? N5 C35 C39 116.4(14) . . ? C34 C35 C39 118.5(15) . . ? C37 C36 C34 120.8(16) . . ? C36 C37 C38 122.2(17) . . ? C39 C38 C40 116.9(15) . . ? C39 C38 C37 118.1(15) . . ? C40 C38 C37 125.0(16) . . ? N6 C39 C38 123.1(14) . . ? N6 C39 C35 116.7(14) . . ? C38 C39 C35 120.2(15) . . ? C41 C40 C38 119.7(16) . . ? C40 C41 C42 120.8(15) . . ? N6 C42 C41 121.7(15) . . ? N6 C42 C43 116.9(14) . . ? C41 C42 C43 121.4(14) . . ? C42 C43 C44 113.4(13) . . ? C43 C44 C45 111.7(13) . . ? C46 C45 C44 112.6(13) . . ? N3 C46 C47 122.9(15) . . ? N3 C46 C45 119.0(15) . . ? C47 C46 C45 118.1(15) . . ? C48 C47 C46 120.2(17) . . ? C47 C48 C49 119.1(17) . . ? C50 C49 C48 117.4(16) . . ? C50 C49 C51 118.8(16) . . ? C48 C49 C51 123.8(17) . . ? N3 C50 C49 122.0(16) . . ? N3 C50 C54 116.1(15) . . ? C49 C50 C54 121.8(15) . . ? C52 C51 C49 118.8(17) . . ? C51 C52 C53 124.5(17) . . ? C55 C53 C52 127.3(16) . . ? C55 C53 C54 113.5(16) . . ? C52 C53 C54 119.2(16) . . ? N4 C54 C50 118.8(15) . . ? N4 C54 C53 124.4(16) . . ? C50 C54 C53 116.9(16) . . ? C56 C55 C53 122.9(16) . . ? C55 C56 C57 118.8(17) . . ? N4 C57 C56 120.9(17) . . ? N4 C57 C58 117.2(15) . . ? C56 C57 C58 121.9(16) . . ? N14 Cu3 N9 123.6(6) . . ? N14 Cu3 N10 132.5(6) . . ? N9 Cu3 N10 83.0(6) . . ? N14 Cu3 N13 82.5(5) . . ? N9 Cu3 N13 122.5(6) . . ? N10 Cu3 N13 118.0(6) . . ? N16 Cu4 N12 123.7(8) . . ? N16 Cu4 N11 124.3(7) . . ? N12 Cu4 N11 83.2(5) . . ? N16 Cu4 N15 81.8(8) . . ? N12 Cu4 N15 119.3(6) . . ? N11 Cu4 N15 130.2(7) . . ? C2A N9 C6A 117.3(16) . . ? C2A N9 Cu3 130.3(14) . . ? C6A N9 Cu3 112.3(12) . . ? C13A N10 C10A 117.7(16) . . ? C13A N10 Cu3 131.7(13) . . ? C10A N10 Cu3 110.5(12) . . ? C17A N11 C21A 118.2(13) . . ? C17A N11 Cu4 130.2(11) . . ? C21A N11 Cu4 111.6(10) . . ? C28A N12 C25A 117.7(14) . . ? C28A N12 Cu4 131.1(12) . . ? C25A N12 Cu4 111.0(10) . . ? C31A N13 C35A 118.2(15) . . ? C31A N13 Cu3 129.1(13) . . ? C35A N13 Cu3 112.5(10) . . ? C42A N14 C39A 116.7(13) . . ? C42A N14 Cu3 131.1(11) . . ? C39A N14 Cu3 112.2(10) . . ? C50A N15 C46A 119.9(19) . . ? C50A N15 Cu4 111.1(17) . . ? C46A N15 Cu4 128.9(14) . . ? C57A N16 C54A 118(2) . . ? C57A N16 Cu4 129.3(17) . . ? C54A N16 Cu4 112.1(17) . . ? N9 C2A C3A 120(2) . . ? N9 C2A C1A 116.7(17) . . ? C3A C2A C1A 123.0(18) . . ? C4A C3A C2A 121(2) . . ? C3A C4A C5A 119(2) . . ? C4A C5A C6A 120(2) . . ? C4A C5A C7A 123.4(19) . . ? C6A C5A C7A 116.3(19) . . ? N9 C6A C5A 121.7(19) . . ? N9 C6A C10A 116.1(16) . . ? C5A C6A C10A 122.0(19) . . ? C8A C7A C5A 121.2(19) . . ? C7A C8A C9A 123(2) . . ? C10A C9A C11A 115.7(18) . . ? C10A C9A C8A 118(2) . . ? C11A C9A C8A 126(2) . . ? C9A C10A N10 123.0(18) . . ? C9A C10A C6A 119.0(18) . . ? N10 C10A C6A 118.0(17) . . ? C12A C11A C9A 121.7(19) . . ? C11A C12A C13A 120.0(19) . . ? N10 C13A C12A 121.8(17) . . ? N10 C13A C14A 116.8(16) . . ? C12A C13A C14A 121.4(17) . . ? C13A C14A C15A 113.3(15) . . ? C16A C15A C14A 112.1(15) . . ? C17A C16A C15A 112.6(14) . . ? N11 C17A C18A 121.1(15) . . ? N11 C17A C16A 116.8(14) . . ? C18A C17A C16A 122.0(14) . . ? C19A C18A C17A 120.1(15) . . ? C18A C19A C20A 120.1(15) . . ? C21A C20A C19A 117.5(14) . . ? C21A C20A C22A 117.3(14) . . ? C19A C20A C22A 125.2(14) . . ? C20A C21A N11 122.8(14) . . ? C20A C21A C25A 120.5(14) . . ? N11 C21A C25A 116.6(14) . . ? C23A C22A C20A 122.4(16) . . ? C22A C23A C24A 120.5(16) . . ? C25A C24A C26A 117.4(15) . . ? C25A C24A C23A 119.5(14) . . ? C26A C24A C23A 123.1(15) . . ? N12 C25A C24A 122.9(14) . . ? N12 C25A C21A 117.2(14) . . ? C24A C25A C21A 119.8(14) . . ? C27A C26A C24A 119.3(16) . . ? C28A C27A C26A 119.2(15) . . ? N12 C28A C27A 123.1(15) . . ? N12 C28A C29A 114.0(15) . . ? C27A C28A C29A 122.9(15) . . ? N13 C31A C32A 120.1(17) . . ? N13 C31A C30A 119.0(17) . . ? C32A C31A C30A 120.9(17) . . ? C31A C32A C33A 122.8(17) . . ? C32A C33A C34A 116.8(18) . . ? C35A C34A C33A 117.2(17) . . ? C35A C34A C36A 120.2(15) . . ? C33A C34A C36A 122.4(17) . . ? N13 C35A C34A 124.7(15) . . ? N13 C35A C39A 116.1(15) . . ? C34A C35A C39A 119.1(15) . . ? C37A C36A C34A 119.7(17) . . ? C36A C37A C38A 122.3(17) . . ? C37A C38A C39A 121.0(15) . . ? C37A C38A C40A 124.6(15) . . ? C39A C38A C40A 114.3(15) . . ? N14 C39A C38A 125.6(14) . . ? N14 C39A C35A 116.7(14) . . ? C38A C39A C35A 117.6(15) . . ? C41A C40A C38A 120.5(15) . . ? C40A C41A C42A 119.7(15) . . ? N14 C42A C41A 123.0(15) . . ? N14 C42A C43A 116.1(14) . . ? C41A C42A C43A 120.9(15) . . ? C42A C43A C44A 113.0(15) . . ? C45A C44A C43A 114.2(15) . . ? C46A C45A C44A 113.5(17) . . ? N15 C46A C47A 123(2) . . ? N15 C46A C45A 118.7(18) . . ? C47A C46A C45A 118(2) . . ? C48A C47A C46A 115(2) . . ? C47A C48A C49A 120(2) . . ? C50A C49A C48A 122(2) . . ? C50A C49A C51A 118(3) . . ? C48A C49A C51A 120(2) . . ? N15 C50A C49A 119(2) . . ? N15 C50A C54A 116(2) . . ? C49A C50A C54A 124(2) . . ? C52A C51A C49A 118(3) . . ? C51A C52A C53A 128(3) . . ? C52A C53A C55A 133(3) . . ? C52A C53A C54A 114(3) . . ? C55A C53A C54A 113(3) . . ? N16 C54A C50A 118(2) . . ? N16 C54A C53A 124(3) . . ? C50A C54A C53A 117(2) . . ? C56A C55A C53A 123(3) . . ? C55A C56A C57A 118(3) . . ? N16 C57A C56A 124(2) . . ? N16 C57A C58A 117(2) . . ? C56A C57A C58A 119(3) . . ? O5 As1 O6 88.5(6) . . ? O5 As1 O4 90.8(7) . . ? O6 As1 O4 95.2(6) . . ? O5 As1 O3 177.2(6) . . ? O6 As1 O3 89.7(5) . . ? O4 As1 O3 87.3(7) . . ? O5 As1 O1 88.9(6) . . ? O6 As1 O1 176.0(6) . . ? O4 As1 O1 87.9(7) . . ? O3 As1 O1 93.0(6) . . ? O5 As1 O2 95.2(6) . . ? O6 As1 O2 89.2(5) . . ? O4 As1 O2 172.7(7) . . ? O3 As1 O2 86.9(6) . . ? O1 As1 O2 88.0(6) . . ? C61 O1 As1 111.3(12) . . ? C66 O2 As1 109.0(11) . . ? C67 O3 As1 110.5(14) . . ? C72 O4 As1 109.4(15) . . ? C73 O5 As1 108.9(11) . . ? C78 O6 As1 109.5(10) . . ? O1 C61 C62 123.3(19) . . ? O1 C61 C66 114.5(18) . . ? C62 C61 C66 122(2) . . ? C63 C62 C61 118(2) . . ? C62 C63 C64 122(2) . . ? C63 C64 C65 118(2) . . ? C66 C65 C64 119(2) . . ? C65 C66 O2 124.2(18) . . ? C65 C66 C61 119(2) . . ? O2 C66 C61 116.4(19) . . ? O3 C67 C72 117(2) . . ? O3 C67 C68 122(2) . . ? C72 C67 C68 121(2) . . ? C67 C68 C69 117(3) . . ? C70 C69 C68 122(3) . . ? C69 C70 C71 122(2) . . ? C70 C71 C72 118(3) . . ? C67 C72 C71 120(3) . . ? C67 C72 O4 114(2) . . ? C71 C72 O4 126(2) . . ? O5 C73 C78 116.5(18) . . ? O5 C73 C74 123.6(16) . . ? C78 C73 C74 120(2) . . ? C73 C74 C75 119.4(17) . . ? C76 C75 C74 117.8(19) . . ? C75 C76 C77 122(2) . . ? C78 C77 C76 119.0(17) . . ? O6 C78 C73 115.0(18) . . ? O6 C78 C77 123.6(15) . . ? C73 C78 C77 121.3(19) . . ? O8 As2 O7 88.1(6) . . ? O8 As2 O9 88.2(5) . . ? O7 As2 O9 95.6(5) . . ? O8 As2 O11 90.2(6) . . ? O7 As2 O11 175.3(5) . . ? O9 As2 O11 88.8(5) . . ? O8 As2 O12 93.1(5) . . ? O7 As2 O12 87.5(5) . . ? O9 As2 O12 176.8(5) . . ? O11 As2 O12 88.2(5) . . ? O8 As2 O10 175.1(6) . . ? O7 As2 O10 88.4(5) . . ? O9 As2 O10 88.7(5) . . ? O11 As2 O10 93.6(5) . . ? O12 As2 O10 90.3(5) . . ? C79 O7 As2 108.0(11) . . ? C84 O8 As2 111.1(11) . . ? C85 O9 As2 110.1(10) . . ? C90 O10 As2 109.9(10) . . ? C91 O11 As2 110.2(11) . . ? C96 O12 As2 110.9(10) . . ? C84 C79 O7 118.6(18) . . ? C84 C79 C80 119.9(18) . . ? O7 C79 C80 121.6(18) . . ? C81 C80 C79 119(2) . . ? C82 C81 C80 120(2) . . ? C83 C82 C81 120(2) . . ? C82 C83 C84 121(2) . . ? C79 C84 C83 121(2) . . ? C79 C84 O8 114.1(17) . . ? C83 C84 O8 125.4(19) . . ? O9 C85 C86 123.9(16) . . ? O9 C85 C90 116.6(15) . . ? C86 C85 C90 119.5(17) . . ? C85 C86 C87 117.5(17) . . ? C88 C87 C86 121.5(17) . . ? C87 C88 C89 121.3(18) . . ? C90 C89 C88 117.6(17) . . ? C89 C90 O10 123.3(16) . . ? C89 C90 C85 122.5(17) . . ? O10 C90 C85 114.1(15) . . ? O11 C91 C92 122.6(16) . . ? O11 C91 C96 115.5(15) . . ? C92 C91 C96 121.9(16) . . ? C91 C92 C93 114.6(17) . . ? C92 C93 C94 125.2(17) . . ? C95 C94 C93 118.0(17) . . ? C94 C95 C96 121.5(18) . . ? O12 C96 C95 126.6(16) . . ? O12 C96 C91 114.6(15) . . ? C95 C96 C91 118.9(16) . . ? O14 As3 O13 88.7(6) . . ? O14 As3 O15 176.2(5) . . ? O13 As3 O15 87.7(5) . . ? O14 As3 O17 93.6(5) . . ? O13 As3 O17 91.2(5) . . ? O15 As3 O17 87.7(5) . . ? O14 As3 O16 91.2(6) . . ? O13 As3 O16 94.1(5) . . ? O15 As3 O16 87.9(5) . . ? O17 As3 O16 173.0(5) . . ? O14 As3 O18 89.1(5) . . ? O13 As3 O18 177.5(6) . . ? O15 As3 O18 94.6(5) . . ? O17 As3 O18 87.8(5) . . ? O16 As3 O18 87.2(5) . . ? C97 O13 As3 111.6(12) . . ? C102 O14 As3 108.9(12) . . ? C103 O15 As3 110.5(10) . . ? C108 O16 As3 111.2(10) . . ? C109 O17 As3 110.4(10) . . ? C114 O18 As3 108.9(11) . . ? O13 C97 C102 112.8(17) . . ? O13 C97 C98 125(2) . . ? C102 C97 C98 122.4(19) . . ? C99 C98 C97 117(2) . . ? C98 C99 C100 123(2) . . ? C99 C100 C101 121(2) . . ? C100 C101 C102 116(2) . . ? O14 C102 C97 117.9(17) . . ? O14 C102 C101 121.2(19) . . ? C97 C102 C101 120.9(18) . . ? O15 C103 C104 124.9(16) . . ? O15 C103 C108 115.9(16) . . ? C104 C103 C108 119.3(17) . . ? C103 C104 C105 119.8(17) . . ? C106 C105 C104 118.8(19) . . ? C107 C106 C105 124.0(18) . . ? C106 C107 C108 116.6(18) . . ? O16 C108 C103 114.1(15) . . ? O16 C108 C107 124.3(16) . . ? C103 C108 C107 121.5(18) . . ? O17 C109 C110 124.9(16) . . ? O17 C109 C114 113.1(16) . . ? C110 C109 C114 121.9(18) . . ? C109 C110 C111 119.7(19) . . ? C112 C111 C110 118(2) . . ? C111 C112 C113 124(2) . . ? C114 C113 C112 115.4(19) . . ? O18 C114 C113 120.1(17) . . ? O18 C114 C109 118.5(16) . . ? C113 C114 C109 121.3(19) . . ? O23 As4 O19 88.5(5) . . ? O23 As4 O24 88.8(5) . . ? O19 As4 O24 95.1(6) . . ? O23 As4 O22 96.0(5) . . ? O19 As4 O22 173.9(5) . . ? O24 As4 O22 89.2(5) . . ? O23 As4 O21 88.4(5) . . ? O19 As4 O21 89.4(6) . . ? O24 As4 O21 174.7(5) . . ? O22 As4 O21 86.6(5) . . ? O23 As4 O20 176.9(6) . . ? O19 As4 O20 88.6(6) . . ? O24 As4 O20 90.3(5) . . ? O22 As4 O20 87.0(5) . . ? O21 As4 O20 92.7(5) . . ? C115 O19 As4 109.6(12) . . ? C120 O20 As4 111.3(12) . . ? C121 O21 As4 111.4(10) . . ? C126 O22 As4 110.7(10) . . ? C127 O23 As4 110.5(10) . . ? C132 O24 As4 108.9(10) . . ? C120 C115 C116 123.1(19) . . ? C120 C115 O19 115.8(17) . . ? C116 C115 O19 121.0(18) . . ? C115 C116 C117 117(2) . . ? C118 C117 C116 120(2) . . ? C117 C118 C119 121(2) . . ? C120 C119 C118 120(2) . . ? C119 C120 O20 127(2) . . ? C119 C120 C115 118.9(19) . . ? O20 C120 C115 114.5(17) . . ? C122 C121 C126 121.5(19) . . ? C122 C121 O21 124.5(17) . . ? C126 C121 O21 114.0(16) . . ? C123 C122 C121 117.4(18) . . ? C122 C123 C124 123.8(19) . . ? C123 C124 C125 118.9(19) . . ? C126 C125 C124 117.5(17) . . ? C121 C126 O22 116.2(17) . . ? C121 C126 C125 120.8(17) . . ? O22 C126 C125 123.0(15) . . ? C128 C127 O23 123.8(16) . . ? C128 C127 C132 123.2(18) . . ? O23 C127 C132 112.9(15) . . ? C127 C128 C129 117.6(18) . . ? C128 C129 C130 120.5(18) . . ? C131 C130 C129 120.8(19) . . ? C130 C131 C132 118.2(17) . . ? O24 C132 C127 116.4(16) . . ? O24 C132 C131 124.1(15) . . ? C127 C132 C131 119.5(17) . . ? N1S C1S C2S 175(3) . . ? N2S C3S C4S 161(3) . . ? N3S C5S C6S 154(4) . . ? N4S C7S C8S 167(5) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6 N1 C2 C3 -2(3) . . . . ? Cu1 N1 C2 C3 179.2(13) . . . . ? C6 N1 C2 C1 178.9(16) . . . . ? Cu1 N1 C2 C1 0(3) . . . . ? N1 C2 C3 C4 0(3) . . . . ? C1 C2 C3 C4 178.9(18) . . . . ? C2 C3 C4 C5 0(3) . . . . ? C3 C4 C5 C7 -178(2) . . . . ? C3 C4 C5 C6 2(3) . . . . ? C2 N1 C6 C5 4(3) . . . . ? Cu1 N1 C6 C5 -176.7(15) . . . . ? C2 N1 C6 C10 -178.0(17) . . . . ? Cu1 N1 C6 C10 1(2) . . . . ? C7 C5 C6 N1 175.7(18) . . . . ? C4 C5 C6 N1 -4(3) . . . . ? C7 C5 C6 C10 -2(3) . . . . ? C4 C5 C6 C10 178.2(18) . . . . ? C6 C5 C7 C8 2(3) . . . . ? C4 C5 C7 C8 -179(2) . . . . ? C5 C7 C8 C9 1(3) . . . . ? C7 C8 C9 C10 -2(3) . . . . ? C7 C8 C9 C11 -179(2) . . . . ? C13 N2 C10 C9 2(3) . . . . ? Cu1 N2 C10 C9 174.8(15) . . . . ? C13 N2 C10 C6 -178.9(16) . . . . ? Cu1 N2 C10 C6 -6(2) . . . . ? C8 C9 C10 N2 -179.5(18) . . . . ? C11 C9 C10 N2 -2(3) . . . . ? C8 C9 C10 C6 2(3) . . . . ? C11 C9 C10 C6 178.7(18) . . . . ? N1 C6 C10 N2 4(3) . . . . ? C5 C6 C10 N2 -178.5(17) . . . . ? N1 C6 C10 C9 -177.4(17) . . . . ? C5 C6 C10 C9 0(3) . . . . ? C10 C9 C11 C12 2(3) . . . . ? C8 C9 C11 C12 179.1(19) . . . . ? C9 C11 C12 C13 -2(3) . . . . ? C10 N2 C13 C12 -2(3) . . . . ? Cu1 N2 C13 C12 -172.6(13) . . . . ? C10 N2 C13 C14 177.3(16) . . . . ? Cu1 N2 C13 C14 6(3) . . . . ? C11 C12 C13 N2 1(3) . . . . ? C11 C12 C13 C14 -177.4(17) . . . . ? N2 C13 C14 C15 112.1(18) . . . . ? C12 C13 C14 C15 -69(2) . . . . ? C13 C14 C15 C16 164.8(14) . . . . ? C14 C15 C16 C17 63.5(18) . . . . ? C21 N7 C17 C18 -1(2) . . . . ? Cu2 N7 C17 C18 -179.0(11) . . . . ? C21 N7 C17 C16 178.2(13) . . . . ? Cu2 N7 C17 C16 0(2) . . . . ? C15 C16 C17 N7 86.8(18) . . . . ? C15 C16 C17 C18 -94.0(18) . . . . ? N7 C17 C18 C19 2(2) . . . . ? C16 C17 C18 C19 -176.9(14) . . . . ? C17 C18 C19 C20 -1(2) . . . . ? C18 C19 C20 C22 178.3(15) . . . . ? C18 C19 C20 C21 -2(2) . . . . ? C17 N7 C21 C20 -2(2) . . . . ? Cu2 N7 C21 C20 176.4(13) . . . . ? C17 N7 C21 C25 -177.2(13) . . . . ? Cu2 N7 C21 C25 1.1(17) . . . . ? C22 C20 C21 N7 -176.8(15) . . . . ? C19 C20 C21 N7 3(2) . . . . ? C22 C20 C21 C25 -2(2) . . . . ? C19 C20 C21 C25 178.6(13) . . . . ? C21 C20 C22 C23 0(2) . . . . ? C19 C20 C22 C23 179.6(15) . . . . ? C20 C22 C23 C24 -1(2) . . . . ? C22 C23 C24 C26 -178.8(15) . . . . ? C22 C23 C24 C25 4(2) . . . . ? C28 N8 C25 C24 -1(2) . . . . ? Cu2 N8 C25 C24 179.4(12) . . . . ? C28 N8 C25 C21 -178.3(14) . . . . ? Cu2 N8 C25 C21 1.9(17) . . . . ? C26 C24 C25 N8 -1(2) . . . . ? C23 C24 C25 N8 176.8(14) . . . . ? C26 C24 C25 C21 176.7(14) . . . . ? C23 C24 C25 C21 -6(2) . . . . ? N7 C21 C25 N8 -2(2) . . . . ? C20 C21 C25 N8 -177.8(14) . . . . ? N7 C21 C25 C24 -179.7(14) . . . . ? C20 C21 C25 C24 5(2) . . . . ? C25 C24 C26 C27 1(2) . . . . ? C23 C24 C26 C27 -176.8(15) . . . . ? C24 C26 C27 C28 1(2) . . . . ? C25 N8 C28 C27 2(2) . . . . ? Cu2 N8 C28 C27 -177.8(12) . . . . ? C25 N8 C28 C29 -177.2(15) . . . . ? Cu2 N8 C28 C29 3(2) . . . . ? C26 C27 C28 N8 -3(3) . . . . ? C26 C27 C28 C29 177.0(16) . . . . ? C35 N5 C31 C32 0(2) . . . . ? Cu1 N5 C31 C32 -172.5(11) . . . . ? C35 N5 C31 C30 -179.9(13) . . . . ? Cu1 N5 C31 C30 8(2) . . . . ? N5 C31 C32 C33 -1(2) . . . . ? C30 C31 C32 C33 178.7(15) . . . . ? C31 C32 C33 C34 -2(2) . . . . ? C32 C33 C34 C35 6(2) . . . . ? C32 C33 C34 C36 -176.1(15) . . . . ? C31 N5 C35 C34 5(2) . . . . ? Cu1 N5 C35 C34 178.4(12) . . . . ? C31 N5 C35 C39 -178.0(13) . . . . ? Cu1 N5 C35 C39 -4.1(16) . . . . ? C33 C34 C35 N5 -8(2) . . . . ? C36 C34 C35 N5 174.4(14) . . . . ? C33 C34 C35 C39 175.0(14) . . . . ? C36 C34 C35 C39 -3(2) . . . . ? C35 C34 C36 C37 1(2) . . . . ? C33 C34 C36 C37 -176.6(15) . . . . ? C34 C36 C37 C38 2(2) . . . . ? C36 C37 C38 C39 -3(2) . . . . ? C36 C37 C38 C40 176.9(16) . . . . ? C42 N6 C39 C38 -1(2) . . . . ? Cu1 N6 C39 C38 178.3(12) . . . . ? C42 N6 C39 C35 179.9(13) . . . . ? Cu1 N6 C39 C35 -0.6(16) . . . . ? C40 C38 C39 N6 2(2) . . . . ? C37 C38 C39 N6 -178.0(14) . . . . ? C40 C38 C39 C35 -178.7(14) . . . . ? C37 C38 C39 C35 1(2) . . . . ? N5 C35 C39 N6 3(2) . . . . ? C34 C35 C39 N6 -179.1(13) . . . . ? N5 C35 C39 C38 -175.7(14) . . . . ? C34 C35 C39 C38 2(2) . . . . ? C39 C38 C40 C41 -2(2) . . . . ? C37 C38 C40 C41 178.5(15) . . . . ? C38 C40 C41 C42 0(2) . . . . ? C39 N6 C42 C41 0(2) . . . . ? Cu1 N6 C42 C41 -179.9(11) . . . . ? C39 N6 C42 C43 177.5(12) . . . . ? Cu1 N6 C42 C43 -1.9(19) . . . . ? C40 C41 C42 N6 1(2) . . . . ? C40 C41 C42 C43 -177.0(14) . . . . ? N6 C42 C43 C44 84.6(17) . . . . ? C41 C42 C43 C44 -97.5(17) . . . . ? C42 C43 C44 C45 67.7(17) . . . . ? C43 C44 C45 C46 172.4(13) . . . . ? C50 N3 C46 C47 3(2) . . . . ? Cu2 N3 C46 C47 -176.8(12) . . . . ? C50 N3 C46 C45 -179.0(14) . . . . ? Cu2 N3 C46 C45 1(2) . . . . ? C44 C45 C46 N3 116.2(17) . . . . ? C44 C45 C46 C47 -65.5(19) . . . . ? N3 C46 C47 C48 -3(3) . . . . ? C45 C46 C47 C48 179.0(15) . . . . ? C46 C47 C48 C49 1(3) . . . . ? C47 C48 C49 C50 1(2) . . . . ? C47 C48 C49 C51 178.3(16) . . . . ? C46 N3 C50 C49 -1(2) . . . . ? Cu2 N3 C50 C49 178.5(13) . . . . ? C46 N3 C50 C54 -176.3(14) . . . . ? Cu2 N3 C50 C54 3.3(17) . . . . ? C48 C49 C50 N3 -1(2) . . . . ? C51 C49 C50 N3 -178.3(15) . . . . ? C48 C49 C50 C54 174.3(15) . . . . ? C51 C49 C50 C54 -3(2) . . . . ? C50 C49 C51 C52 2(2) . . . . ? C48 C49 C51 C52 -175.7(16) . . . . ? C49 C51 C52 C53 2(3) . . . . ? C51 C52 C53 C55 178.7(17) . . . . ? C51 C52 C53 C54 -4(3) . . . . ? C57 N4 C54 C50 -178.1(14) . . . . ? Cu2 N4 C54 C50 -0.2(18) . . . . ? C57 N4 C54 C53 3(2) . . . . ? Cu2 N4 C54 C53 -179.0(12) . . . . ? N3 C50 C54 N4 -2(2) . . . . ? C49 C50 C54 N4 -177.3(15) . . . . ? N3 C50 C54 C53 176.6(14) . . . . ? C49 C50 C54 C53 1(2) . . . . ? C55 C53 C54 N4 -1(2) . . . . ? C52 C53 C54 N4 -179.3(15) . . . . ? C55 C53 C54 C50 179.9(14) . . . . ? C52 C53 C54 C50 2(2) . . . . ? C52 C53 C55 C56 -179.3(16) . . . . ? C54 C53 C55 C56 3(2) . . . . ? C53 C55 C56 C57 -6(2) . . . . ? C54 N4 C57 C56 -7(2) . . . . ? Cu2 N4 C57 C56 176.0(12) . . . . ? C54 N4 C57 C58 174.8(15) . . . . ? Cu2 N4 C57 C58 -3(2) . . . . ? C55 C56 C57 N4 8(2) . . . . ? C55 C56 C57 C58 -173.4(16) . . . . ? C6A N9 C2A C3A -3(2) . . . . ? Cu3 N9 C2A C3A -180.0(12) . . . . ? C6A N9 C2A C1A 177.5(15) . . . . ? Cu3 N9 C2A C1A 1(2) . . . . ? N9 C2A C3A C4A -1(3) . . . . ? C1A C2A C3A C4A 178.2(18) . . . . ? C2A C3A C4A C5A 3(3) . . . . ? C3A C4A C5A C6A -1(3) . . . . ? C3A C4A C5A C7A 175.7(17) . . . . ? C2A N9 C6A C5A 5(2) . . . . ? Cu3 N9 C6A C5A -177.2(13) . . . . ? C2A N9 C6A C10A -178.7(15) . . . . ? Cu3 N9 C6A C10A -1.3(18) . . . . ? C4A C5A C6A N9 -3(3) . . . . ? C7A C5A C6A N9 179.7(15) . . . . ? C4A C5A C6A C10A -179.1(17) . . . . ? C7A C5A C6A C10A 4(3) . . . . ? C4A C5A C7A C8A -177.3(18) . . . . ? C6A C5A C7A C8A -1(3) . . . . ? C5A C7A C8A C9A -6(3) . . . . ? C7A C8A C9A C10A 9(3) . . . . ? C7A C8A C9A C11A -175.8(19) . . . . ? C11A C9A C10A N10 -1(3) . . . . ? C8A C9A C10A N10 175.2(16) . . . . ? C11A C9A C10A C6A 179.0(16) . . . . ? C8A C9A C10A C6A -5(3) . . . . ? C13A N10 C10A C9A 1(3) . . . . ? Cu3 N10 C10A C9A 177.1(14) . . . . ? C13A N10 C10A C6A -178.8(16) . . . . ? Cu3 N10 C10A C6A -2.6(19) . . . . ? N9 C6A C10A C9A -177.0(16) . . . . ? C5A C6A C10A C9A -1(3) . . . . ? N9 C6A C10A N10 3(2) . . . . ? C5A C6A C10A N10 178.6(16) . . . . ? C10A C9A C11A C12A -2(3) . . . . ? C8A C9A C11A C12A -177.4(19) . . . . ? C9A C11A C12A C13A 4(3) . . . . ? C10A N10 C13A C12A 1(3) . . . . ? Cu3 N10 C13A C12A -173.8(13) . . . . ? C10A N10 C13A C14A -178.8(15) . . . . ? Cu3 N10 C13A C14A 6(3) . . . . ? C11A C12A C13A N10 -4(3) . . . . ? C11A C12A C13A C14A 176.2(18) . . . . ? N10 C13A C14A C15A 121.1(18) . . . . ? C12A C13A C14A C15A -59(2) . . . . ? C13A C14A C15A C16A 166.9(14) . . . . ? C14A C15A C16A C17A 61.1(18) . . . . ? C21A N11 C17A C18A 0(2) . . . . ? Cu4 N11 C17A C18A 179.9(11) . . . . ? C21A N11 C17A C16A 177.9(14) . . . . ? Cu4 N11 C17A C16A -2(2) . . . . ? C15A C16A C17A N11 88.2(18) . . . . ? C15A C16A C17A C18A -93.8(18) . . . . ? N11 C17A C18A C19A 0(2) . . . . ? C16A C17A C18A C19A -177.6(15) . . . . ? C17A C18A C19A C20A 0(2) . . . . ? C18A C19A C20A C21A -1(2) . . . . ? C18A C19A C20A C22A 178.7(15) . . . . ? C19A C20A C21A N11 2(2) . . . . ? C22A C20A C21A N11 -178.4(14) . . . . ? C19A C20A C21A C25A 179.8(14) . . . . ? C22A C20A C21A C25A 0(2) . . . . ? C17A N11 C21A C20A -1(2) . . . . ? Cu4 N11 C21A C20A 179.1(12) . . . . ? C17A N11 C21A C25A -179.1(14) . . . . ? Cu4 N11 C21A C25A 1.0(17) . . . . ? C21A C20A C22A C23A -1(2) . . . . ? C19A C20A C22A C23A 178.7(16) . . . . ? C20A C22A C23A C24A 1(2) . . . . ? C22A C23A C24A C25A 1(2) . . . . ? C22A C23A C24A C26A 179.6(15) . . . . ? C28A N12 C25A C24A 1(2) . . . . ? Cu4 N12 C25A C24A 177.0(12) . . . . ? C28A N12 C25A C21A 177.3(14) . . . . ? Cu4 N12 C25A C21A -7.2(17) . . . . ? C26A C24A C25A N12 -5(2) . . . . ? C23A C24A C25A N12 173.4(14) . . . . ? C26A C24A C25A C21A 178.8(14) . . . . ? C23A C24A C25A C21A -2(2) . . . . ? C20A C21A C25A N12 -173.9(14) . . . . ? N11 C21A C25A N12 4(2) . . . . ? C20A C21A C25A C24A 2(2) . . . . ? N11 C21A C25A C24A -179.7(14) . . . . ? C25A C24A C26A C27A 5(2) . . . . ? C23A C24A C26A C27A -173.9(15) . . . . ? C24A C26A C27A C28A -1(2) . . . . ? C25A N12 C28A C27A 3(2) . . . . ? Cu4 N12 C28A C27A -171.2(12) . . . . ? C25A N12 C28A C29A -175.4(15) . . . . ? Cu4 N12 C28A C29A 10(2) . . . . ? C26A C27A C28A N12 -4(3) . . . . ? C26A C27A C28A C29A 174.9(17) . . . . ? C35A N13 C31A C32A 5(3) . . . . ? Cu3 N13 C31A C32A 179.5(14) . . . . ? C35A N13 C31A C30A -176.7(16) . . . . ? Cu3 N13 C31A C30A -2(2) . . . . ? N13 C31A C32A C33A -1(3) . . . . ? C30A C31A C32A C33A -179.5(18) . . . . ? C31A C32A C33A C34A -3(3) . . . . ? C32A C33A C34A C35A 3(3) . . . . ? C32A C33A C34A C36A -173.1(17) . . . . ? C31A N13 C35A C34A -5(3) . . . . ? Cu3 N13 C35A C34A 179.4(14) . . . . ? C31A N13 C35A C39A 174.9(15) . . . . ? Cu3 N13 C35A C39A -0.7(19) . . . . ? C33A C34A C35A N13 1(3) . . . . ? C36A C34A C35A N13 177.0(16) . . . . ? C33A C34A C35A C39A -178.7(16) . . . . ? C36A C34A C35A C39A -3(3) . . . . ? C35A C34A C36A C37A 2(3) . . . . ? C33A C34A C36A C37A 177.8(18) . . . . ? C34A C36A C37A C38A -1(3) . . . . ? C36A C37A C38A C39A 1(3) . . . . ? C36A C37A C38A C40A 178.5(17) . . . . ? C42A N14 C39A C38A -2(2) . . . . ? Cu3 N14 C39A C38A 177.8(14) . . . . ? C42A N14 C39A C35A -178.5(14) . . . . ? Cu3 N14 C39A C35A 1.2(18) . . . . ? C37A C38A C39A N14 -178.4(16) . . . . ? C40A C38A C39A N14 4(2) . . . . ? C37A C38A C39A C35A -2(2) . . . . ? C40A C38A C39A C35A -179.3(15) . . . . ? N13 C35A C39A N14 0(2) . . . . ? C34A C35A C39A N14 179.6(15) . . . . ? N13 C35A C39A C38A -177.2(15) . . . . ? C34A C35A C39A C38A 3(2) . . . . ? C37A C38A C40A C41A 179.5(17) . . . . ? C39A C38A C40A C41A -3(2) . . . . ? C38A C40A C41A C42A 0(3) . . . . ? C39A N14 C42A C41A -2(2) . . . . ? Cu3 N14 C42A C41A 178.8(12) . . . . ? C39A N14 C42A C43A 179.0(14) . . . . ? Cu3 N14 C42A C43A -1(2) . . . . ? C40A C41A C42A N14 2(3) . . . . ? C40A C41A C42A C43A -178.2(16) . . . . ? N14 C42A C43A C44A 86.7(19) . . . . ? C41A C42A C43A C44A -92.8(19) . . . . ? C42A C43A C44A C45A 64(2) . . . . ? C43A C44A C45A C46A 164.8(16) . . . . ? C50A N15 C46A C47A 3(4) . . . . ? Cu4 N15 C46A C47A -173.0(16) . . . . ? C50A N15 C46A C45A -175(2) . . . . ? Cu4 N15 C46A C45A 9(3) . . . . ? C44A C45A C46A N15 117(2) . . . . ? C44A C45A C46A C47A -61(3) . . . . ? N15 C46A C47A C48A 1(4) . . . . ? C45A C46A C47A C48A 179(2) . . . . ? C46A C47A C48A C49A -7(4) . . . . ? C47A C48A C49A C50A 10(5) . . . . ? C47A C48A C49A C51A -173(3) . . . . ? C46A N15 C50A C49A 0(4) . . . . ? Cu4 N15 C50A C49A 176(2) . . . . ? C46A N15 C50A C54A -179(2) . . . . ? Cu4 N15 C50A C54A -3(3) . . . . ? C48A C49A C50A N15 -6(4) . . . . ? C51A C49A C50A N15 177(2) . . . . ? C48A C49A C50A C54A 173(3) . . . . ? C51A C49A C50A C54A -4(4) . . . . ? C50A C49A C51A C52A 1(4) . . . . ? C48A C49A C51A C52A -176(3) . . . . ? C49A C51A C52A C53A 0(5) . . . . ? C51A C52A C53A C55A 178(3) . . . . ? C51A C52A C53A C54A 2(5) . . . . ? C57A N16 C54A C50A -179(3) . . . . ? Cu4 N16 C54A C50A -5(3) . . . . ? C57A N16 C54A C53A 2(4) . . . . ? Cu4 N16 C54A C53A 175(2) . . . . ? N15 C50A C54A N16 5(4) . . . . ? C49A C50A C54A N16 -174(3) . . . . ? N15 C50A C54A C53A -175(2) . . . . ? C49A C50A C54A C53A 6(4) . . . . ? C52A C53A C54A N16 175(3) . . . . ? C55A C53A C54A N16 -2(4) . . . . ? C52A C53A C54A C50A -5(4) . . . . ? C55A C53A C54A C50A 178(3) . . . . ? C52A C53A C55A C56A -175(3) . . . . ? C54A C53A C55A C56A 1(4) . . . . ? C53A C55A C56A C57A 0(4) . . . . ? C54A N16 C57A C56A 0(4) . . . . ? Cu4 N16 C57A C56A -172.6(19) . . . . ? C54A N16 C57A C58A -180(2) . . . . ? Cu4 N16 C57A C58A 8(4) . . . . ? C55A C56A C57A N16 -1(4) . . . . ? C55A C56A C57A C58A 179(3) . . . . ? O5 As1 O1 C61 102.7(14) . . . . ? O4 As1 O1 C61 -166.5(14) . . . . ? O3 As1 O1 C61 -79.3(14) . . . . ? O2 As1 O1 C61 7.4(14) . . . . ? O5 As1 O2 C66 -97.2(12) . . . . ? O6 As1 O2 C66 174.4(12) . . . . ? O3 As1 O2 C66 84.6(12) . . . . ? O1 As1 O2 C66 -8.5(12) . . . . ? O6 As1 O3 C67 105.5(13) . . . . ? O4 As1 O3 C67 10.3(13) . . . . ? O1 As1 O3 C67 -77.4(13) . . . . ? O2 As1 O3 C67 -165.3(13) . . . . ? O5 As1 O4 C72 171.0(13) . . . . ? O6 As1 O4 C72 -100.4(13) . . . . ? O3 As1 O4 C72 -10.9(13) . . . . ? O1 As1 O4 C72 82.2(14) . . . . ? O6 As1 O5 C73 -10.5(12) . . . . ? O4 As1 O5 C73 84.6(12) . . . . ? O1 As1 O5 C73 172.5(12) . . . . ? O2 As1 O5 C73 -99.6(12) . . . . ? O5 As1 O6 C78 11.1(11) . . . . ? O4 As1 O6 C78 -79.5(12) . . . . ? O3 As1 O6 C78 -166.8(11) . . . . ? O2 As1 O6 C78 106.4(11) . . . . ? As1 O1 C61 C62 174.2(17) . . . . ? As1 O1 C61 C66 -4(2) . . . . ? O1 C61 C62 C63 -180(2) . . . . ? C66 C61 C62 C63 -1(3) . . . . ? C61 C62 C63 C64 0(3) . . . . ? C62 C63 C64 C65 1(3) . . . . ? C63 C64 C65 C66 -2(3) . . . . ? C64 C65 C66 O2 -177.1(18) . . . . ? C64 C65 C66 C61 1(3) . . . . ? As1 O2 C66 C65 -173.8(17) . . . . ? As1 O2 C66 C61 8(2) . . . . ? O1 C61 C66 C65 179.4(18) . . . . ? C62 C61 C66 C65 1(3) . . . . ? O1 C61 C66 O2 -3(3) . . . . ? C62 C61 C66 O2 178.7(19) . . . . ? As1 O3 C67 C72 -7(2) . . . . ? As1 O3 C67 C68 172.6(17) . . . . ? O3 C67 C68 C69 -175.5(19) . . . . ? C72 C67 C68 C69 4(3) . . . . ? C67 C68 C69 C70 -3(4) . . . . ? C68 C69 C70 C71 4(4) . . . . ? C69 C70 C71 C72 -6(4) . . . . ? O3 C67 C72 C71 173(2) . . . . ? C68 C67 C72 C71 -7(4) . . . . ? O3 C67 C72 O4 -2(3) . . . . ? C68 C67 C72 O4 179(2) . . . . ? C70 C71 C72 C67 7(4) . . . . ? C70 C71 C72 O4 -178(2) . . . . ? As1 O4 C72 C67 10(2) . . . . ? As1 O4 C72 C71 -165(2) . . . . ? As1 O5 C73 C78 8(2) . . . . ? As1 O5 C73 C74 -169.8(15) . . . . ? O5 C73 C74 C75 175.9(17) . . . . ? C78 C73 C74 C75 -2(3) . . . . ? C73 C74 C75 C76 4(3) . . . . ? C74 C75 C76 C77 -4(3) . . . . ? C75 C76 C77 C78 0(3) . . . . ? As1 O6 C78 C73 -9.3(19) . . . . ? As1 O6 C78 C77 171.6(15) . . . . ? O5 C73 C78 O6 1(2) . . . . ? C74 C73 C78 O6 178.7(16) . . . . ? O5 C73 C78 C77 -179.9(17) . . . . ? C74 C73 C78 C77 -2(3) . . . . ? C76 C77 C78 O6 -177.7(16) . . . . ? C76 C77 C78 C73 3(3) . . . . ? O8 As2 O7 C79 2.2(11) . . . . ? O9 As2 O7 C79 -85.8(11) . . . . ? O12 As2 O7 C79 95.4(11) . . . . ? O10 As2 O7 C79 -174.3(11) . . . . ? O7 As2 O8 C84 -2.8(11) . . . . ? O9 As2 O8 C84 92.8(11) . . . . ? O11 As2 O8 C84 -178.4(11) . . . . ? O12 As2 O8 C84 -90.2(11) . . . . ? O8 As2 O9 C85 176.8(11) . . . . ? O7 As2 O9 C85 -95.3(11) . . . . ? O11 As2 O9 C85 86.6(11) . . . . ? O10 As2 O9 C85 -7.0(11) . . . . ? O7 As2 O10 C90 102.0(11) . . . . ? O9 As2 O10 C90 6.4(11) . . . . ? O11 As2 O10 C90 -82.3(11) . . . . ? O12 As2 O10 C90 -170.5(11) . . . . ? O8 As2 O11 C91 87.0(10) . . . . ? O9 As2 O11 C91 175.2(10) . . . . ? O12 As2 O11 C91 -6.0(10) . . . . ? O10 As2 O11 C91 -96.2(10) . . . . ? O8 As2 O12 C96 -82.5(11) . . . . ? O7 As2 O12 C96 -170.5(11) . . . . ? O11 As2 O12 C96 7.6(11) . . . . ? O10 As2 O12 C96 101.1(11) . . . . ? As2 O7 C79 C84 -1(2) . . . . ? As2 O7 C79 C80 178.9(14) . . . . ? C84 C79 C80 C81 1(3) . . . . ? O7 C79 C80 C81 -178.9(16) . . . . ? C79 C80 C81 C82 -2(3) . . . . ? C80 C81 C82 C83 2(3) . . . . ? C81 C82 C83 C84 0(3) . . . . ? O7 C79 C84 C83 -179.9(16) . . . . ? C80 C79 C84 C83 0(3) . . . . ? O7 C79 C84 O8 -1(2) . . . . ? C80 C79 C84 O8 178.9(16) . . . . ? C82 C83 C84 C79 0(3) . . . . ? C82 C83 C84 O8 -179.2(18) . . . . ? As2 O8 C84 C79 3(2) . . . . ? As2 O8 C84 C83 -178.3(16) . . . . ? As2 O9 C85 C86 -172.7(14) . . . . ? As2 O9 C85 C90 6.2(19) . . . . ? O9 C85 C86 C87 178.4(16) . . . . ? C90 C85 C86 C87 0(3) . . . . ? C85 C86 C87 C88 0(3) . . . . ? C86 C87 C88 C89 1(3) . . . . ? C87 C88 C89 C90 -1(3) . . . . ? C88 C89 C90 O10 -177.1(15) . . . . ? C88 C89 C90 C85 0(3) . . . . ? As2 O10 C90 C89 172.8(14) . . . . ? As2 O10 C90 C85 -4.5(18) . . . . ? O9 C85 C90 C89 -178.5(16) . . . . ? C86 C85 C90 C89 0(3) . . . . ? O9 C85 C90 O10 -1(2) . . . . ? C86 C85 C90 O10 177.8(15) . . . . ? As2 O11 C91 C92 -174.4(13) . . . . ? As2 O11 C91 C96 3.4(17) . . . . ? O11 C91 C92 C93 178.0(14) . . . . ? C96 C91 C92 C93 0(2) . . . . ? C91 C92 C93 C94 -1(2) . . . . ? C92 C93 C94 C95 -1(3) . . . . ? C93 C94 C95 C96 3(2) . . . . ? As2 O12 C96 C95 171.8(14) . . . . ? As2 O12 C96 C91 -7.4(17) . . . . ? C94 C95 C96 O12 178.0(16) . . . . ? C94 C95 C96 C91 -3(2) . . . . ? O11 C91 C96 O12 3(2) . . . . ? C92 C91 C96 O12 -179.5(15) . . . . ? O11 C91 C96 C95 -176.5(14) . . . . ? C92 C91 C96 C95 1(2) . . . . ? O14 As3 O13 C97 3.8(12) . . . . ? O15 As3 O13 C97 -175.0(12) . . . . ? O17 As3 O13 C97 97.3(12) . . . . ? O16 As3 O13 C97 -87.2(12) . . . . ? O13 As3 O14 C102 -2.9(11) . . . . ? O17 As3 O14 C102 -94.0(11) . . . . ? O16 As3 O14 C102 91.1(11) . . . . ? O18 As3 O14 C102 178.2(11) . . . . ? O13 As3 O15 C103 98.6(10) . . . . ? O17 As3 O15 C103 -170.2(10) . . . . ? O16 As3 O15 C103 4.4(10) . . . . ? O18 As3 O15 C103 -82.6(10) . . . . ? O14 As3 O16 C108 177.9(11) . . . . ? O13 As3 O16 C108 -93.4(11) . . . . ? O15 As3 O16 C108 -5.8(11) . . . . ? O18 As3 O16 C108 88.9(11) . . . . ? O14 As3 O17 C109 -78.3(11) . . . . ? O13 As3 O17 C109 -167.0(11) . . . . ? O15 As3 O17 C109 105.3(11) . . . . ? O18 As3 O17 C109 10.7(11) . . . . ? O14 As3 O18 C114 84.7(11) . . . . ? O15 As3 O18 C114 -96.4(11) . . . . ? O17 As3 O18 C114 -8.9(11) . . . . ? O16 As3 O18 C114 175.9(11) . . . . ? As3 O13 C97 C102 -3.7(19) . . . . ? As3 O13 C97 C98 172.2(15) . . . . ? O13 C97 C98 C99 178.3(17) . . . . ? C102 C97 C98 C99 -6(3) . . . . ? C97 C98 C99 C100 2(3) . . . . ? C98 C99 C100 C101 1(3) . . . . ? C99 C100 C101 C102 0(3) . . . . ? As3 O14 C102 C97 2(2) . . . . ? As3 O14 C102 C101 179.8(15) . . . . ? O13 C97 C102 O14 1(2) . . . . ? C98 C97 C102 O14 -174.6(17) . . . . ? O13 C97 C102 C101 -176.8(17) . . . . ? C98 C97 C102 C101 7(3) . . . . ? C100 C101 C102 O14 178.2(17) . . . . ? C100 C101 C102 C97 -4(3) . . . . ? As3 O15 C103 C104 177.3(14) . . . . ? As3 O15 C103 C108 -2.2(17) . . . . ? O15 C103 C104 C105 -174.5(15) . . . . ? C108 C103 C104 C105 5(2) . . . . ? C103 C104 C105 C106 -2(2) . . . . ? C104 C105 C106 C107 -2(3) . . . . ? C105 C106 C107 C108 2(3) . . . . ? As3 O16 C108 C103 5.9(18) . . . . ? As3 O16 C108 C107 -171.0(14) . . . . ? O15 C103 C108 O16 -2(2) . . . . ? C104 C103 C108 O16 178.0(15) . . . . ? O15 C103 C108 C107 174.5(15) . . . . ? C104 C103 C108 C107 -5(3) . . . . ? C106 C107 C108 O16 178.3(16) . . . . ? C106 C107 C108 C103 2(3) . . . . ? As3 O17 C109 C110 173.2(14) . . . . ? As3 O17 C109 C114 -10.1(18) . . . . ? O17 C109 C110 C111 179.8(16) . . . . ? C114 C109 C110 C111 3(3) . . . . ? C109 C110 C111 C112 -2(3) . . . . ? C110 C111 C112 C113 0(3) . . . . ? C111 C112 C113 C114 1(3) . . . . ? As3 O18 C114 C113 -172.0(15) . . . . ? As3 O18 C114 C109 5(2) . . . . ? C112 C113 C114 O18 177.9(16) . . . . ? C112 C113 C114 C109 1(3) . . . . ? O17 C109 C114 O18 3(2) . . . . ? C110 C109 C114 O18 180.0(16) . . . . ? O17 C109 C114 C113 -179.5(16) . . . . ? C110 C109 C114 C113 -3(3) . . . . ? O23 As4 O19 C115 178.3(12) . . . . ? O24 As4 O19 C115 -93.1(12) . . . . ? O21 As4 O19 C115 89.8(12) . . . . ? O20 As4 O19 C115 -2.9(12) . . . . ? O19 As4 O20 C120 3.2(13) . . . . ? O24 As4 O20 C120 98.3(13) . . . . ? O22 As4 O20 C120 -172.6(13) . . . . ? O21 As4 O20 C120 -86.1(13) . . . . ? O23 As4 O21 C121 104.6(11) . . . . ? O19 As4 O21 C121 -166.8(11) . . . . ? O22 As4 O21 C121 8.5(11) . . . . ? O20 As4 O21 C121 -78.3(11) . . . . ? O23 As4 O22 C126 -97.3(11) . . . . ? O24 As4 O22 C126 174.0(11) . . . . ? O21 As4 O22 C126 -9.2(11) . . . . ? O20 As4 O22 C126 83.7(11) . . . . ? O19 As4 O23 C127 80.6(11) . . . . ? O24 As4 O23 C127 -14.5(11) . . . . ? O22 As4 O23 C127 -103.6(10) . . . . ? O21 As4 O23 C127 170.0(11) . . . . ? O23 As4 O24 C132 13.6(11) . . . . ? O19 As4 O24 C132 -74.8(11) . . . . ? O22 As4 O24 C132 109.6(11) . . . . ? O20 As4 O24 C132 -163.4(11) . . . . ? As4 O19 C115 C120 2(2) . . . . ? As4 O19 C115 C116 -174.1(17) . . . . ? C120 C115 C116 C117 3(3) . . . . ? O19 C115 C116 C117 179.2(18) . . . . ? C115 C116 C117 C118 -3(3) . . . . ? C116 C117 C118 C119 3(3) . . . . ? C117 C118 C119 C120 -2(3) . . . . ? C118 C119 C120 O20 -177.1(19) . . . . ? C118 C119 C120 C115 2(3) . . . . ? As4 O20 C120 C119 176.3(18) . . . . ? As4 O20 C120 C115 -3(2) . . . . ? C116 C115 C120 C119 -3(3) . . . . ? O19 C115 C120 C119 -178.7(18) . . . . ? C116 C115 C120 O20 176.5(19) . . . . ? O19 C115 C120 O20 0(3) . . . . ? As4 O21 C121 C122 174.3(15) . . . . ? As4 O21 C121 C126 -6.0(19) . . . . ? C126 C121 C122 C123 -1(3) . . . . ? O21 C121 C122 C123 178.9(17) . . . . ? C121 C122 C123 C124 2(3) . . . . ? C122 C123 C124 C125 0(3) . . . . ? C123 C124 C125 C126 -2(3) . . . . ? C122 C121 C126 O22 178.2(16) . . . . ? O21 C121 C126 O22 -2(2) . . . . ? C122 C121 C126 C125 -2(3) . . . . ? O21 C121 C126 C125 178.7(15) . . . . ? As4 O22 C126 C121 8.3(19) . . . . ? As4 O22 C126 C125 -172.0(14) . . . . ? C124 C125 C126 C121 3(3) . . . . ? C124 C125 C126 O22 -176.8(16) . . . . ? As4 O23 C127 C128 -163.4(15) . . . . ? As4 O23 C127 C132 12.0(18) . . . . ? O23 C127 C128 C129 179.3(17) . . . . ? C132 C127 C128 C129 4(3) . . . . ? C127 C128 C129 C130 -2(3) . . . . ? C128 C129 C130 C131 0(3) . . . . ? C129 C130 C131 C132 -1(3) . . . . ? As4 O24 C132 C127 -10.0(18) . . . . ? As4 O24 C132 C131 169.3(15) . . . . ? C128 C127 C132 O24 174.2(16) . . . . ? O23 C127 C132 O24 -1(2) . . . . ? C128 C127 C132 C131 -5(3) . . . . ? O23 C127 C132 C131 179.4(15) . . . . ? C130 C131 C132 O24 -176.1(17) . . . . ? C130 C131 C132 C127 3(3) . . . . ? _refine_diff_density_max 1.374 _refine_diff_density_min -0.608 _refine_diff_density_rms 0.128 _shelxl_version_number 2012-9 _database_code_depnum_ccdc_archive 'CCDC 933836' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_nd029a _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C87 H72 Cu3 N12 , 3(Cl O4)' _chemical_formula_sum 'C87 H72 Cl3 Cu3 N12 O12' _chemical_formula_weight 1774.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.1330 1.4803 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1408 0.1896 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M P-31c _symmetry_space_group_name_Hall '-P 3 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '-y, -x, -z+1/2' '-x+y, y, -z+1/2' 'x, x-y, -z+1/2' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' 'y, x, z-1/2' 'x-y, -y, z-1/2' '-x, -x+y, z-1/2' _cell_length_a 16.9700(5) _cell_length_b 16.9700(5) _cell_length_c 17.6573(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 4403.7(2) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9874 _cell_measurement_theta_min 2.52 _cell_measurement_theta_max 28.42 _exptl_crystal_description rod _exptl_crystal_colour orange _exptl_crystal_size_max 0.07 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.338 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1824 _exptl_absorpt_coefficient_mu 1.102 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9268 _exptl_absorpt_correction_T_max 0.9368 _exptl_absorpt_process_details 'SADABS, Sheldrick, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.77490 _diffrn_radiation_type synchrotron _diffrn_radiation_source synchrotron _diffrn_radiation_monochromator 'channel-cut Si-<111> crystal' _diffrn_measurement_device_type 'Bruker APEX-II' _diffrn_measurement_method 'combination of \w and \f-scans ' _diffrn_detector_area_resol_mean 83.33 _diffrn_reflns_number 64420 _diffrn_reflns_av_R_equivalents 0.0655 _diffrn_reflns_av_unetI/netI 0.0233 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.97 _diffrn_reflns_theta_max 29.01 _reflns_number_total 3028 _reflns_number_gt 2623 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX-II v2009-7' _computing_cell_refinement 'Bruker SAINT v7.60A' _computing_data_reduction 'Bruker SAINT v7.60A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ; XP (Sheldrick, 2008) / Diamond 3.2i ((Brandenburg, 2012) / POV-ray v3.6.2 (Cason, 2003) ; _computing_publication_material 'CIFTab (Sheldrick, 2012)' _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. The perchlorate counterions were found to be disordered. One was located in a general position and the other on a symmetry element. Refinement of their occupancies idependently led to the assigment of the perchlorate in a general position as having 1/3 occupancy while the other has 1/6 occupancy. The oxygens on the ordered, general position perchlorate were refined with mild Cl-O and O...O distance restraints (SADI). The charge count balances for a copper species with a +1 overall charge. All the perchlorate oxygens were refined with isotropic thermal parameters due to the disorder and partial occupancy. ; _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^)+(0.1659P)^2^+4.2969P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3028 _refine_ls_number_parameters 190 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.0716 _refine_ls_R_factor_gt 0.0646 _refine_ls_wR_factor_ref 0.2302 _refine_ls_wR_factor_gt 0.2195 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.092 _refine_ls_shift/su_mean 0.005 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 Cu1 Cu 0.525847(19) 0.474153(19) 0.2500 0.0340(3) Uani 1 2 d S . . N1 N 0.5893(2) 0.5849(2) 0.31874(16) 0.0366(7) Uani 1 1 d . . . N2 N 0.52001(19) 0.4084(2) 0.35251(16) 0.0333(6) Uani 1 1 d . . . C1 C 0.6051(4) 0.6930(3) 0.2231(2) 0.0565(12) Uani 1 1 d . . . H1A H 0.5822 0.6385 0.1914 0.085 Uiso 1 1 calc R . . H1B H 0.6612 0.7422 0.2009 0.085 Uiso 1 1 calc R . . H1C H 0.5593 0.7120 0.2260 0.085 Uiso 1 1 calc R . . C2 C 0.6244(3) 0.6725(3) 0.3004(2) 0.0438(9) Uani 1 1 d . . . C3 C 0.6783(3) 0.7434(3) 0.3515(2) 0.0534(10) Uani 1 1 d . . . H3A H 0.7048 0.8051 0.3360 0.064 Uiso 1 1 calc R . . C4 C 0.6919(3) 0.7222(3) 0.4238(2) 0.0490(10) Uani 1 1 d . . . H4A H 0.7270 0.7692 0.4591 0.059 Uiso 1 1 calc R . . C5 C 0.6536(3) 0.6307(3) 0.44500(19) 0.0402(8) Uani 1 1 d . . . C6 C 0.6039(2) 0.5640(2) 0.39017(19) 0.0340(7) Uani 1 1 d . . . C7 C 0.6624(3) 0.6027(3) 0.5202(2) 0.0428(9) Uani 1 1 d . . . H7A H 0.6956 0.6473 0.5577 0.051 Uiso 1 1 calc R . . C8 C 0.6239(3) 0.5136(3) 0.5376(2) 0.0441(9) Uani 1 1 d . . . H8A H 0.6300 0.4964 0.5875 0.053 Uiso 1 1 calc R . . C9 C 0.5742(3) 0.4448(3) 0.48270(19) 0.0375(8) Uani 1 1 d . . . C10 C 0.5649(2) 0.4691(2) 0.40861(19) 0.0332(7) Uani 1 1 d . . . C11 C 0.5313(3) 0.3507(3) 0.4991(2) 0.0455(9) Uani 1 1 d . . . H11A H 0.5358 0.3303 0.5481 0.055 Uiso 1 1 calc R . . C12 C 0.4833(3) 0.2899(3) 0.4435(2) 0.0445(9) Uani 1 1 d . . . H12A H 0.4529 0.2266 0.4542 0.053 Uiso 1 1 calc R . . C13 C 0.4784(2) 0.3199(3) 0.3702(2) 0.0373(8) Uani 1 1 d . . . C14 C 0.4253(3) 0.2517(3) 0.3096(2) 0.0403(8) Uani 1 1 d . . . H14A H 0.3847 0.2698 0.2844 0.048 Uiso 1 1 calc R . . H14B H 0.3865 0.1916 0.3336 0.048 Uiso 1 1 calc R . . C15 C 0.4853(3) 0.24263(17) 0.2500 0.0367(10) Uani 1 2 d S . . H15A H 0.5246 0.2223 0.2742 0.044 Uiso 1 1 d . . . Cl1 Cl 0.6667 0.3333 0.7793(3) 0.0818(14) Uani 0.50 3 d SP . . O1 O 0.5884(11) 0.3254(12) 0.6918(7) 0.219(6) Uiso 0.67 1 d P . . Cl2 Cl 0.9610(4) 0.8310(3) 0.3774(4) 0.0956(15) Uani 0.33 1 d PD . . O2 O 0.9017(9) 0.7607(10) 0.4189(8) 0.101(4) Uiso 0.33 1 d PD . . O3 O 1.0429(11) 0.8501(13) 0.4031(11) 0.157(8) Uiso 0.33 1 d PD . . O4 O 0.9580(16) 0.8153(15) 0.3054(10) 0.208(12) Uiso 0.33 1 d PD . . O5 O 0.9483(14) 0.9006(12) 0.3896(12) 0.170(9) Uiso 0.33 1 d PD . . 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 Cu1 0.0444(4) 0.0444(4) 0.0215(4) -0.00582(18) -0.00582(18) 0.0282(3) N1 0.0523(17) 0.0445(16) 0.0254(13) -0.0066(12) -0.0071(12) 0.0334(15) N2 0.0401(15) 0.0441(16) 0.0243(14) -0.0028(11) 0.0003(10) 0.0275(13) C1 0.095(3) 0.049(2) 0.037(2) -0.0066(17) -0.017(2) 0.045(2) C2 0.062(2) 0.0435(19) 0.0349(19) -0.0047(15) -0.0077(17) 0.0333(19) C3 0.078(3) 0.046(2) 0.042(2) -0.0084(18) -0.011(2) 0.035(2) C4 0.063(3) 0.049(2) 0.039(2) -0.0157(16) -0.0137(18) 0.031(2) C5 0.051(2) 0.053(2) 0.0273(16) -0.0092(14) -0.0055(14) 0.0346(18) C6 0.0438(18) 0.0444(18) 0.0244(15) -0.0049(13) -0.0027(13) 0.0299(16) C7 0.054(2) 0.059(2) 0.0246(16) -0.0127(15) -0.0073(15) 0.0351(19) C8 0.058(2) 0.068(3) 0.0206(16) -0.0052(16) -0.0026(15) 0.042(2) C9 0.047(2) 0.054(2) 0.0246(17) -0.0015(14) 0.0015(14) 0.0352(17) C10 0.0392(17) 0.0458(19) 0.0242(16) -0.0033(13) 0.0000(13) 0.0285(15) C11 0.061(2) 0.062(2) 0.0278(18) 0.0053(16) 0.0031(15) 0.041(2) C12 0.061(2) 0.049(2) 0.034(2) 0.0040(15) 0.0057(16) 0.0354(19) C13 0.047(2) 0.0449(19) 0.0285(17) -0.0007(14) 0.0029(13) 0.0290(16) C14 0.0459(19) 0.0434(19) 0.0340(18) -0.0031(15) 0.0011(14) 0.0242(16) C15 0.044(3) 0.0373(17) 0.031(2) -0.0046(16) 0.000 0.0221(13) Cl1 0.0782(17) 0.0782(17) 0.089(3) 0.000 0.000 0.0391(8) Cl2 0.095(3) 0.072(3) 0.121(4) 0.004(3) 0.018(3) 0.043(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 Cu1 N1 2.035(3) 4_665 ? Cu1 N1 2.035(3) . ? Cu1 N2 2.103(3) . ? Cu1 N2 2.103(3) 4_665 ? N1 C2 1.335(5) . ? N1 C6 1.366(4) . ? N2 C13 1.338(5) . ? N2 C10 1.356(4) . ? C1 C2 1.486(5) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.413(6) . ? C3 C4 1.378(6) . ? C3 H3A 0.9500 . ? C4 C5 1.402(6) . ? C4 H4A 0.9500 . ? C5 C6 1.405(5) . ? C5 C7 1.443(5) . ? C6 C10 1.439(5) . ? C7 C8 1.349(6) . ? C7 H7A 0.9500 . ? C8 C9 1.424(5) . ? C8 H8A 0.9500 . ? C9 C10 1.404(5) . ? C9 C11 1.415(6) . ? C11 C12 1.360(6) . ? C11 H11A 0.9500 . ? C12 C13 1.408(5) . ? C12 H12A 0.9500 . ? C13 C14 1.501(5) . ? C14 C15 1.525(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C14 1.525(4) 6 ? C15 H15A 0.9886 . ? Cl1 Cl1 1.034(11) 4_666 ? Cl1 O1 1.366(15) 5_656 ? Cl1 O1 1.366(16) 6_556 ? Cl1 O1 1.366(15) 4_666 ? Cl1 O1 1.998(14) . ? Cl1 O1 1.998(14) 2_655 ? Cl1 O1 1.998(15) 3_665 ? O1 Cl1 1.366(15) 4_666 ? Cl2 O4 1.295(16) . ? Cl2 O5 1.320(15) . ? Cl2 O2 1.331(13) . ? Cl2 O3 1.340(16) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cu1 N1 140.06(16) 4_665 . ? N1 Cu1 N2 116.52(12) 4_665 . ? N1 Cu1 N2 80.77(11) . . ? N1 Cu1 N2 80.77(11) 4_665 4_665 ? N1 Cu1 N2 116.52(12) . 4_665 ? N2 Cu1 N2 130.47(15) . 4_665 ? C2 N1 C6 118.4(3) . . ? C2 N1 Cu1 128.2(2) . . ? C6 N1 Cu1 113.1(2) . . ? C13 N2 C10 117.6(3) . . ? C13 N2 Cu1 130.9(2) . . ? C10 N2 Cu1 111.5(2) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? N1 C2 C3 122.2(3) . . ? N1 C2 C1 117.1(3) . . ? C3 C2 C1 120.7(4) . . ? C4 C3 C2 119.4(4) . . ? C4 C3 H3A 120.3 . . ? C2 C3 H3A 120.3 . . ? C3 C4 C5 119.4(4) . . ? C3 C4 H4A 120.3 . . ? C5 C4 H4A 120.3 . . ? C4 C5 C6 117.8(3) . . ? C4 C5 C7 122.9(3) . . ? C6 C5 C7 119.2(4) . . ? N1 C6 C5 122.8(3) . . ? N1 C6 C10 117.3(3) . . ? C5 C6 C10 120.0(3) . . ? C8 C7 C5 120.5(3) . . ? C8 C7 H7A 119.8 . . ? C5 C7 H7A 119.8 . . ? C7 C8 C9 121.3(3) . . ? C7 C8 H8A 119.3 . . ? C9 C8 H8A 119.3 . . ? C10 C9 C11 116.9(3) . . ? C10 C9 C8 120.1(4) . . ? C11 C9 C8 123.1(3) . . ? N2 C10 C9 124.1(3) . . ? N2 C10 C6 117.0(3) . . ? C9 C10 C6 118.9(3) . . ? C12 C11 C9 119.0(3) . . ? C12 C11 H11A 120.5 . . ? C9 C11 H11A 120.5 . . ? C11 C12 C13 120.6(4) . . ? C11 C12 H12A 119.7 . . ? C13 C12 H12A 119.7 . . ? N2 C13 C12 121.8(3) . . ? N2 C13 C14 118.4(3) . . ? C12 C13 C14 119.8(3) . . ? C13 C14 C15 113.4(3) . . ? C13 C14 H14A 108.9 . . ? C15 C14 H14A 108.9 . . ? C13 C14 H14B 108.9 . . ? C15 C14 H14B 108.9 . . ? H14A C14 H14B 107.7 . . ? C14 C15 C14 109.4(4) 6 . ? C14 C15 H15A 109.7 6 . ? C14 C15 H15A 109.8 . . ? Cl1 Cl1 O1 112.0(6) 4_666 5_656 ? Cl1 Cl1 O1 112.0(7) 4_666 6_556 ? O1 Cl1 O1 106.9(7) 5_656 6_556 ? Cl1 Cl1 O1 112.0(6) 4_666 4_666 ? O1 Cl1 O1 106.9(7) 5_656 4_666 ? O1 Cl1 O1 106.9(7) 6_556 4_666 ? Cl1 Cl1 O1 39.3(4) 4_666 . ? O1 Cl1 O1 150.1(6) 5_656 . ? O1 Cl1 O1 84.7(10) 6_556 . ? O1 Cl1 O1 95.4(11) 4_666 . ? Cl1 Cl1 O1 39.3(4) 4_666 2_655 ? O1 Cl1 O1 84.7(10) 5_656 2_655 ? O1 Cl1 O1 95.4(11) 6_556 2_655 ? O1 Cl1 O1 150.1(6) 4_666 2_655 ? O1 Cl1 O1 66.6(7) . 2_655 ? Cl1 Cl1 O1 39.3(4) 4_666 3_665 ? O1 Cl1 O1 95.4(11) 5_656 3_665 ? O1 Cl1 O1 150.1(6) 6_556 3_665 ? O1 Cl1 O1 84.7(10) 4_666 3_665 ? O1 Cl1 O1 66.6(7) . 3_665 ? O1 Cl1 O1 66.6(7) 2_655 3_665 ? Cl1 O1 Cl1 28.7(5) 4_666 . ? O4 Cl2 O5 109.8(11) . . ? O4 Cl2 O2 115.0(11) . . ? O5 Cl2 O2 108.8(9) . . ? O4 Cl2 O3 108.1(10) . . ? O5 Cl2 O3 110.0(10) . . ? O2 Cl2 O3 104.9(9) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 Cu1 N1 C2 -60.3(3) 4_665 . . . ? N2 Cu1 N1 C2 179.0(3) . . . . ? N2 Cu1 N1 C2 48.2(4) 4_665 . . . ? N1 Cu1 N1 C6 126.6(3) 4_665 . . . ? N2 Cu1 N1 C6 5.9(2) . . . . ? N2 Cu1 N1 C6 -124.9(2) 4_665 . . . ? N1 Cu1 N2 C13 31.4(3) 4_665 . . . ? N1 Cu1 N2 C13 173.3(3) . . . . ? N2 Cu1 N2 C13 -69.5(3) 4_665 . . . ? N1 Cu1 N2 C10 -146.4(2) 4_665 . . . ? N1 Cu1 N2 C10 -4.5(2) . . . . ? N2 Cu1 N2 C10 112.6(2) 4_665 . . . ? C6 N1 C2 C3 2.2(6) . . . . ? Cu1 N1 C2 C3 -170.6(3) . . . . ? C6 N1 C2 C1 -178.2(4) . . . . ? Cu1 N1 C2 C1 9.0(6) . . . . ? N1 C2 C3 C4 -3.0(7) . . . . ? C1 C2 C3 C4 177.4(4) . . . . ? C2 C3 C4 C5 1.2(7) . . . . ? C3 C4 C5 C6 1.2(6) . . . . ? C3 C4 C5 C7 -178.1(4) . . . . ? C2 N1 C6 C5 0.4(5) . . . . ? Cu1 N1 C6 C5 174.3(3) . . . . ? C2 N1 C6 C10 179.7(3) . . . . ? Cu1 N1 C6 C10 -6.4(4) . . . . ? C4 C5 C6 N1 -2.1(6) . . . . ? C7 C5 C6 N1 177.2(3) . . . . ? C4 C5 C6 C10 178.6(3) . . . . ? C7 C5 C6 C10 -2.0(5) . . . . ? C4 C5 C7 C8 179.7(4) . . . . ? C6 C5 C7 C8 0.4(6) . . . . ? C5 C7 C8 C9 0.4(6) . . . . ? C7 C8 C9 C10 0.3(6) . . . . ? C7 C8 C9 C11 -178.7(4) . . . . ? C13 N2 C10 C9 3.4(5) . . . . ? Cu1 N2 C10 C9 -178.4(3) . . . . ? C13 N2 C10 C6 -175.7(3) . . . . ? Cu1 N2 C10 C6 2.5(4) . . . . ? C11 C9 C10 N2 -1.9(5) . . . . ? C8 C9 C10 N2 179.1(3) . . . . ? C11 C9 C10 C6 177.2(3) . . . . ? C8 C9 C10 C6 -1.9(5) . . . . ? N1 C6 C10 N2 2.6(5) . . . . ? C5 C6 C10 N2 -178.1(3) . . . . ? N1 C6 C10 C9 -176.6(3) . . . . ? C5 C6 C10 C9 2.7(5) . . . . ? C10 C9 C11 C12 -0.7(5) . . . . ? C8 C9 C11 C12 178.3(4) . . . . ? C9 C11 C12 C13 1.6(6) . . . . ? C10 N2 C13 C12 -2.4(5) . . . . ? Cu1 N2 C13 C12 179.9(3) . . . . ? C10 N2 C13 C14 177.7(3) . . . . ? Cu1 N2 C13 C14 -0.1(5) . . . . ? C11 C12 C13 N2 -0.1(6) . . . . ? C11 C12 C13 C14 179.9(3) . . . . ? N2 C13 C14 C15 72.6(4) . . . . ? C12 C13 C14 C15 -107.3(4) . . . . ? C13 C14 C15 C14 -178.8(4) . . . 6 ? O1 Cl1 O1 Cl1 -20(3) 5_656 . . 4_666 ? O1 Cl1 O1 Cl1 -134.9(14) 6_556 . . 4_666 ? O1 Cl1 O1 Cl1 118.6(12) 4_666 . . 4_666 ? O1 Cl1 O1 Cl1 -36.75(16) 2_655 . . 4_666 ? O1 Cl1 O1 Cl1 36.74(16) 3_665 . . 4_666 ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 29.01 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.237 _refine_diff_density_min -0.569 _refine_diff_density_rms 0.124 _vrf_PLAT041_nd029a ; RESPONSE: The chemical formula difference is a result of rounding errors due to the partial occupancy, disordered atoms of the perchlorate counter ions. ; _vrf_SHFSU01_nd029a ; RESPONSE: Even with extended cycles of refinement, the restrained thermal parameters of one perchlorate were still shifting. The structure of interest, the copper cation, is correct. ; _database_code_depnum_ccdc_archive 'CCDC 933837' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_nd1024 _audit_creation_method SHELXL-2012 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C87 H72 Cu3 N12, 3(C18 H12 As O6), 3(H2 O)' _chemical_formula_sum 'C141 H114 As3 Cu3 N12 O21' _chemical_formula_weight 2727.81 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 21' _space_group_name_Hall 'P 2yb' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 20.9348(6) _cell_length_b 17.0379(5) _cell_length_c 58.1561(17) _cell_angle_alpha 90 _cell_angle_beta 98.473(2) _cell_angle_gamma 90 _cell_volume 20517.0(10) _cell_formula_units_Z 6 _cell_measurement_temperature 120(2) _cell_measurement_reflns_used 9921 _cell_measurement_theta_min 1.30 _cell_measurement_theta_max 17.02 _exptl_crystal_description rod _exptl_crystal_colour 'dark red' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.325 _exptl_crystal_F_000 8388 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.29 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.09 _exptl_absorpt_coefficient_mu 1.252 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5909 _exptl_absorpt_correction_T_max 0.7446 _exptl_absorpt_process_details 'SADABS, Sheldrick, 2008' _exptl_special_details ; ? ; _diffrn_ambient_temperature 120(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Kappa X8-APEX-II' _diffrn_measurement_method 'combination of \w and \f-scans ' _diffrn_detector_area_resol_mean 8.33 _diffrn_reflns_number 137432 _diffrn_reflns_av_unetI/netI 0.1569 _diffrn_reflns_av_R_equivalents 0.1126 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -56 _diffrn_reflns_limit_l_max 58 _diffrn_reflns_theta_min 0.983 _diffrn_reflns_theta_max 20.926 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measured_fraction_theta_full 0.585 _diffrn_reflns_Laue_measured_fraction_max 0.989 _diffrn_reflns_Laue_measured_fraction_full 0.585 _diffrn_reflns_point_group_measured_fraction_max 0.984 _diffrn_reflns_point_group_measured_fraction_full 0.578 _reflns_number_total 42913 _reflns_number_gt 28437 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.907 _reflns_Friedel_fraction_max 0.979 _reflns_Friedel_fraction_full 0.570 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. These statistics refer to single and composite reflections containing twin component 1 only. ; _computing_data_collection 'Bruker APEX-II v2010-7' _computing_cell_refinement 'Bruker SAINT v7.68A' _computing_data_reduction 'Bruker SAINT v7.68A' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' _computing_molecular_graphics 'XP (Sheldrick, 2008)' _computing_publication_material 'CIFTab (Sheldrick, 2012)' _refine_special_details ; Refined as a 2-component inversion twin. Significant void space and diffuse electron density were observed within the structure. The contribution for this electron density was removed from the intensity data. Relevant data, electron count and void volumes are given at the end of this file. It is likely that the solvent contribution is from acetonitrile, water and dichloromethane. However, a reliable and useful model for the density could not be obtained. The solvent contribution to the atom count was omitted. Due to the very rapid decrease in intensity with increasing sin theta/lambda only the heavy (As, Cu) atoms were refined with anisotropic thermal parameters. Analysis of the structure for pseudo-symmetry or a cell that is one-third of that reported did not yield any positive results. Attempts to solve and refine the structure in a cell with a c-axis of 19.39 \%A did not yield a solution. Examination of the structure shows that although the cations are essentially identical, their local environments differ. Water hydrogen atoms could not be reliabaly located in a difference Fourier map, but were included in the chemical formula for completeness and accuracy. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1381P)^2^+257.6131P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.14(2) _chemical_absolute_configuration ad _refine_ls_number_reflns 42913 _refine_ls_number_parameters 1496 _refine_ls_number_restraints 40 _refine_ls_R_factor_all 0.1589 _refine_ls_R_factor_gt 0.1193 _refine_ls_wR_factor_ref 0.3022 _refine_ls_wR_factor_gt 0.2793 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.014 _refine_ls_shift/su_max 0.018 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1_1 Cu 0.39973(16) 0.9382(2) 0.83820(6) 0.0354(9) Uani 1 1 d . . . . . Cu2_1 Cu 0.13865(16) 0.9563(2) 0.73400(6) 0.0353(9) Uani 1 1 d . . . . . Cu3_1 Cu 0.48660(18) 0.9526(2) 0.71974(7) 0.0405(10) Uani 1 1 d . . . . . N1_1 N 0.4721(8) 0.8607(9) 0.8437(3) 0.044(7) Uiso 1 1 d G . . . . C2_1 C 0.5353(9) 0.8729(9) 0.8543(3) 0.043(9) Uiso 1 1 d G . . . . C3_1 C 0.5803(7) 0.8126(11) 0.8551(3) 0.051(9) Uiso 1 1 d G . . . . H3A_1 H 0.6235 0.8209 0.8624 0.061 Uiso 1 1 calc R U . . . C4_1 C 0.5622(8) 0.7401(10) 0.8453(4) 0.049(9) Uiso 1 1 d G . . . . H4A_1 H 0.5929 0.6989 0.8458 0.059 Uiso 1 1 calc R U . . . C5_1 C 0.4990(9) 0.7279(9) 0.8347(3) 0.040(8) Uiso 1 1 d G . . . . C6_1 C 0.4540(7) 0.7882(11) 0.8339(3) 0.048(9) Uiso 1 1 d G . . . . N2_1 N 0.3560(8) 0.8436(8) 0.8203(3) 0.039(6) Uiso 1 1 d G . . . . C10_1 C 0.3969(6) 0.7790(10) 0.8212(3) 0.043(8) Uiso 1 1 d G . . . . C9_1 C 0.3761(7) 0.7106(9) 0.8094(3) 0.024(7) Uiso 1 1 d G . . . . C11_1 C 0.3145(8) 0.7067(8) 0.7967(3) 0.038(8) Uiso 1 1 d G . . . . H11A_1 H 0.3003 0.6599 0.7886 0.046 Uiso 1 1 calc R U . . . C12_1 C 0.2737(6) 0.7713(10) 0.7958(3) 0.038(8) Uiso 1 1 d G . . . . H12A_1 H 0.2316 0.7686 0.7871 0.045 Uiso 1 1 calc R U . . . C13_1 C 0.2944(7) 0.8397(9) 0.8076(3) 0.039(8) Uiso 1 1 d G . . . . N3_1 N 0.1752(7) 1.0610(7) 0.7448(3) 0.017(5) Uiso 1 1 d G . . . . C17_1 C 0.2021(8) 1.0860(8) 0.7668(2) 0.023(7) Uiso 1 1 d G . . . . C18_1 C 0.2245(8) 1.1626(9) 0.7702(2) 0.034(8) Uiso 1 1 d G . . . . H18A_1 H 0.2428 1.1797 0.7853 0.041 Uiso 1 1 calc R U . . . C19_1 C 0.2199(9) 1.2141(7) 0.7515(3) 0.044(9) Uiso 1 1 d G . . . . H19A_1 H 0.2352 1.2665 0.7538 0.053 Uiso 1 1 calc R U . . . C20_1 C 0.1930(9) 1.1891(8) 0.7294(3) 0.022(7) Uiso 1 1 d G . . . . C21_1 C 0.1707(8) 1.1126(9) 0.7261(2) 0.039(8) Uiso 1 1 d G . . . . N4_1 N 0.1194(8) 1.0120(9) 0.7034(3) 0.033(6) Uiso 1 1 d G . . . . C25_1 C 0.1420(8) 1.0888(10) 0.7050(3) 0.024(7) Uiso 1 1 d G . . . . C24_1 C 0.1326(10) 1.1375(8) 0.6856(3) 0.045(9) Uiso 1 1 d G . . . . C26_1 C 0.1006(10) 1.1094(11) 0.6646(3) 0.061(10) Uiso 1 1 d G . . . . H26A_1 H 0.0942 1.1426 0.6513 0.074 Uiso 1 1 calc R U . . . C27_1 C 0.0780(10) 1.0326(12) 0.6630(2) 0.057(10) Uiso 1 1 d G . . . . H27A_1 H 0.0561 1.0134 0.6486 0.068 Uiso 1 1 calc R U . . . C28_1 C 0.0874(9) 0.9839(9) 0.6823(3) 0.047(8) Uiso 1 1 d G . . . . N5_1 N 0.0859(7) 0.8981(8) 0.7545(3) 0.030(6) Uiso 1 1 d G . . . . C31_1 C 0.0398(9) 0.9287(8) 0.7669(3) 0.050(9) Uiso 1 1 d G . . . . C32_1 C 0.0145(8) 0.8823(11) 0.7831(3) 0.063(11) Uiso 1 1 d G . . . . H32A_1 H -0.0170 0.9032 0.7915 0.076 Uiso 1 1 calc R U . . . C33_1 C 0.0354(9) 0.8053(10) 0.7868(3) 0.049(9) Uiso 1 1 d G . . . . H33A_1 H 0.0181 0.7736 0.7978 0.058 Uiso 1 1 calc R U . . . C34_1 C 0.0816(9) 0.7747(7) 0.7744(3) 0.054(9) Uiso 1 1 d DG . . . . C35_1 C 0.1068(7) 0.8211(9) 0.7583(3) 0.014(6) Uiso 1 1 d G . . . . N6_1 N 0.1811(9) 0.8470(8) 0.7327(3) 0.042(7) Uiso 1 1 d G . . . . C39_1 C 0.1516(8) 0.7944(11) 0.7461(3) 0.036(8) Uiso 1 1 d G . . . . C38_1 C 0.1699(10) 0.7159(10) 0.7470(3) 0.056(10) Uiso 1 1 d DG . . . . C40_1 C 0.2177(10) 0.6900(9) 0.7346(4) 0.085(13) Uiso 1 1 d G . . . . H40A_1 H 0.2301 0.6363 0.7353 0.102 Uiso 1 1 calc R U . . . C41_1 C 0.2472(9) 0.7426(12) 0.7212(4) 0.065(11) Uiso 1 1 d G . . . . H41A_1 H 0.2799 0.7249 0.7127 0.078 Uiso 1 1 calc R U . . . C42_1 C 0.2289(9) 0.8211(11) 0.7203(3) 0.056(10) Uiso 1 1 d G . . . . N7_1 N 0.4361(7) 1.0504(8) 0.7224(3) 0.025(6) Uiso 1 1 d G . . . . C46_1 C 0.3708(7) 1.0624(10) 0.7148(3) 0.027(7) Uiso 1 1 d G . . . . C47_1 C 0.3430(7) 1.1351(12) 0.7179(4) 0.095(14) Uiso 1 1 d G . . . . H47A_1 H 0.2984 1.1433 0.7127 0.114 Uiso 1 1 calc R U . . . C48_1 C 0.3807(10) 1.1958(9) 0.7286(4) 0.068(11) Uiso 1 1 d G . . . . H48A_1 H 0.3618 1.2455 0.7307 0.082 Uiso 1 1 calc R U . . . C49_1 C 0.4461(9) 1.1838(10) 0.7362(4) 0.071(11) Uiso 1 1 d DG . . . . C50_1 C 0.4738(6) 1.1111(11) 0.7331(3) 0.049(9) Uiso 1 1 d G . . . . N8_1 N 0.5572(11) 1.0189(12) 0.7348(4) 0.067(9) Uiso 1 1 d G . . . . C54_1 C 0.5361(8) 1.0947(14) 0.7384(4) 0.059(10) Uiso 1 1 d G . . . . C53_1 C 0.5795(12) 1.1507(11) 0.7486(5) 0.120(18) Uiso 1 1 d DG . . . . C55_1 C 0.6441(10) 1.1311(15) 0.7551(5) 0.088(14) Uiso 1 1 d G . . . . H55A_1 H 0.6738 1.1694 0.7621 0.106 Uiso 1 1 calc R U . . . C56_1 C 0.6652(9) 1.0554(17) 0.7515(5) 0.110(16) Uiso 1 1 d G . . . . H56A_1 H 0.7093 1.0419 0.7560 0.132 Uiso 1 1 calc R U . . . C57_1 C 0.6217(12) 0.9993(12) 0.7413(5) 0.106(16) Uiso 1 1 d G . . . . N9_1 N 0.4643(10) 0.8916(13) 0.6894(3) 0.065(9) Uiso 1 1 d G . . . . C60_1 C 0.4602(11) 0.9211(11) 0.6670(4) 0.101(15) Uiso 1 1 d G . . . . C61_1 C 0.4303(11) 0.8774(13) 0.6483(3) 0.060(10) Uiso 1 1 d G . . . . H61A_1 H 0.4276 0.8976 0.6329 0.072 Uiso 1 1 calc R U . . . C62_1 C 0.4045(10) 0.8041(13) 0.6520(3) 0.054(10) Uiso 1 1 d G . . . . H62A_1 H 0.3841 0.7742 0.6392 0.065 Uiso 1 1 calc R U . . . C63_1 C 0.4086(11) 0.7746(10) 0.6744(4) 0.054(9) Uiso 1 1 d G . . . . C64_1 C 0.4384(11) 0.8183(13) 0.6932(3) 0.069(11) Uiso 1 1 d G . . . . N10_1 N 0.4651(8) 0.8465(9) 0.7337(3) 0.033(6) Uiso 1 1 d G . . . . C68_1 C 0.4400(10) 0.7933(12) 0.7166(2) 0.050(9) Uiso 1 1 d G . . . . C67_1 C 0.4193(11) 0.7198(11) 0.7228(3) 0.067(11) Uiso 1 1 d G . . . . C69_1 C 0.4239(10) 0.6995(9) 0.7461(4) 0.053(9) Uiso 1 1 d G . . . . H69A_1 H 0.4098 0.6492 0.7504 0.064 Uiso 1 1 calc R U . . . C70_1 C 0.4491(11) 0.7526(12) 0.7632(3) 0.067(11) Uiso 1 1 d G . . . . H70A_1 H 0.4522 0.7387 0.7792 0.080 Uiso 1 1 calc R U . . . C71_1 C 0.4697(9) 0.8261(11) 0.7570(3) 0.048(9) Uiso 1 1 d G . . . . N11_1 N 0.4019(8) 1.0416(8) 0.8219(3) 0.027(6) Uiso 1 1 d G . . . . C75_1 C 0.4336(7) 1.0609(9) 0.8033(3) 0.027(7) Uiso 1 1 d G . . . . C76_1 C 0.4235(9) 1.1338(10) 0.7927(3) 0.038(8) Uiso 1 1 d G . . . . H76A_1 H 0.4451 1.1470 0.7800 0.046 Uiso 1 1 calc R U . . . C77_1 C 0.3819(9) 1.1875(8) 0.8007(3) 0.050(9) Uiso 1 1 d G . . . . H77A_1 H 0.3751 1.2373 0.7934 0.059 Uiso 1 1 calc R U . . . C78_1 C 0.3503(9) 1.1682(9) 0.8193(3) 0.041(8) Uiso 1 1 d G . . . . C79_1 C 0.3603(8) 1.0952(10) 0.8300(3) 0.043(8) Uiso 1 1 d G . . . . N12_1 N 0.3411(7) 0.9979(9) 0.8569(3) 0.035(6) Uiso 1 1 d G . . . . C83_1 C 0.3318(8) 1.0743(10) 0.8486(3) 0.021(7) Uiso 1 1 d G . . . . C82_1 C 0.2890(8) 1.1237(8) 0.8577(3) 0.045(9) Uiso 1 1 d G . . . . C84_1 C 0.2554(7) 1.0967(9) 0.8751(3) 0.024(7) Uiso 1 1 d G . . . . H84A_1 H 0.2262 1.1305 0.8813 0.028 Uiso 1 1 calc R U . . . C85_1 C 0.2647(8) 1.0203(10) 0.8833(3) 0.041(8) Uiso 1 1 d G . . . . H85A_1 H 0.2417 1.0019 0.8952 0.049 Uiso 1 1 calc R U . . . C86_1 C 0.3075(9) 0.9710(8) 0.8742(3) 0.050(9) Uiso 1 1 d G . . . . C1_1 C 0.5506(13) 0.9560(16) 0.8628(5) 0.033(7) Uiso 1 1 d . . . . . H1A_1 H 0.5111 0.9877 0.8604 0.049 Uiso 1 1 calc R U . . . H1B_1 H 0.5826 0.9791 0.8541 0.049 Uiso 1 1 calc R U . . . H1C_1 H 0.5681 0.9550 0.8794 0.049 Uiso 1 1 calc R U . . . C7_1 C 0.4823(16) 0.655(2) 0.8245(6) 0.052(9) Uiso 1 1 d . . . . . H7A_1 H 0.5131 0.6139 0.8256 0.063 Uiso 1 1 calc R U . . . C8_1 C 0.4157(16) 0.643(2) 0.8118(6) 0.056(10) Uiso 1 1 d . . . . . H8A_1 H 0.4010 0.5931 0.8057 0.067 Uiso 1 1 calc R U . . . C14_1 C 0.2505(15) 0.9055(18) 0.8060(6) 0.049(9) Uiso 1 1 d . . . . . H14A_1 H 0.2581 0.9348 0.8209 0.059 Uiso 1 1 calc R U . . . H14B_1 H 0.2058 0.8851 0.8042 0.059 Uiso 1 1 calc R U . . . C15_1 C 0.2566(13) 0.9658(17) 0.7850(5) 0.040(8) Uiso 1 1 d . . . . . H15A_1 H 0.3001 0.9899 0.7870 0.048 Uiso 1 1 calc R U . . . H15B_1 H 0.2494 0.9380 0.7699 0.048 Uiso 1 1 calc R U . . . C16_1 C 0.2047(14) 1.0291(17) 0.7859(5) 0.037(8) Uiso 1 1 d . . . . . H16A_1 H 0.1620 1.0034 0.7851 0.045 Uiso 1 1 calc R U . . . H16B_1 H 0.2136 1.0573 0.8009 0.045 Uiso 1 1 calc R U . . . C22_1 C 0.1792(12) 1.2436(17) 0.7093(5) 0.028(7) Uiso 1 1 d . . . . . H22A_1 H 0.1882 1.2981 0.7113 0.034 Uiso 1 1 calc R U . . . C23_1 C 0.1558(15) 1.218(2) 0.6900(6) 0.054(10) Uiso 1 1 d . . . . . H23A_1 H 0.1528 1.2530 0.6772 0.065 Uiso 1 1 calc R U . . . C29_1 C 0.0598(17) 0.905(2) 0.6830(6) 0.064(10) Uiso 1 1 d . . . . . H29A_1 H 0.0396 0.8902 0.6674 0.096 Uiso 1 1 calc R U . . . H29B_1 H 0.0271 0.9053 0.6935 0.096 Uiso 1 1 calc R U . . . H29C_1 H 0.0940 0.8679 0.6887 0.096 Uiso 1 1 calc R U . . . C30_1 C 0.0170(17) 1.012(2) 0.7599(6) 0.064(11) Uiso 1 1 d . . . . . H30A_1 H -0.0161 1.0281 0.7692 0.096 Uiso 1 1 calc R U . . . H30B_1 H -0.0012 1.0123 0.7433 0.096 Uiso 1 1 calc R U . . . H30C_1 H 0.0537 1.0479 0.7626 0.096 Uiso 1 1 calc R U . . . C37_1 C 0.1417(13) 0.6662(9) 0.7616(5) 0.059(10) Uiso 1 1 d D . . . . H37A_1 H 0.1513 0.6116 0.7619 0.071 Uiso 1 1 calc R U . . . C36_1 C 0.0997(14) 0.6961(9) 0.7758(5) 0.076(12) Uiso 1 1 d D . . . . H36A_1 H 0.0833 0.6626 0.7866 0.091 Uiso 1 1 calc R U . . . C43_1 C 0.2571(15) 0.8853(18) 0.7058(5) 0.048(9) Uiso 1 1 d . . . . . H43A_1 H 0.2813 0.8590 0.6945 0.057 Uiso 1 1 calc R U . . . H43B_1 H 0.2206 0.9137 0.6966 0.057 Uiso 1 1 calc R U . . . C44_1 C 0.3015(19) 0.946(3) 0.7192(7) 0.085(13) Uiso 1 1 d . . . . . H44A_1 H 0.2766 0.9770 0.7291 0.102 Uiso 1 1 calc R U . . . H44B_1 H 0.3363 0.9179 0.7295 0.102 Uiso 1 1 calc R U . . . C45_1 C 0.3310(15) 0.9990(19) 0.7033(5) 0.050(9) Uiso 1 1 d . . . . . H45A_1 H 0.3581 0.9672 0.6942 0.060 Uiso 1 1 calc R U . . . H45B_1 H 0.2959 1.0225 0.6922 0.060 Uiso 1 1 calc R U . . . C51_1 C 0.4885(9) 1.2388(14) 0.7477(7) 0.101(15) Uiso 1 1 d D . . . . H51A_1 H 0.4720 1.2865 0.7529 0.121 Uiso 1 1 calc R U . . . C52_1 C 0.5544(9) 1.2248(12) 0.7516(8) 0.13(2) Uiso 1 1 d D . . . . H52A_1 H 0.5830 1.2668 0.7565 0.157 Uiso 1 1 calc R U . . . C58_1 C 0.6429(19) 0.915(2) 0.7378(7) 0.083(13) Uiso 1 1 d . . . . . H58A_1 H 0.6896 0.9099 0.7427 0.124 Uiso 1 1 calc R U . . . H58B_1 H 0.6325 0.9006 0.7213 0.124 Uiso 1 1 calc R U . . . H58C_1 H 0.6203 0.8790 0.7471 0.124 Uiso 1 1 calc R U . . . C59_1 C 0.4899(18) 1.002(2) 0.6640(6) 0.073(12) Uiso 1 1 d . . . . . H59A_1 H 0.4831 1.0169 0.6475 0.110 Uiso 1 1 calc R U . . . H59B_1 H 0.5363 1.0008 0.6697 0.110 Uiso 1 1 calc R U . . . H59C_1 H 0.4692 1.0414 0.6729 0.110 Uiso 1 1 calc R U . . . C65_1 C 0.3827(16) 0.694(2) 0.6823(6) 0.057(10) Uiso 1 1 d . . . . . H65A_1 H 0.3596 0.6604 0.6708 0.068 Uiso 1 1 calc R U . . . C66_1 C 0.3918(14) 0.6701(19) 0.7040(5) 0.042(8) Uiso 1 1 d . . . . . H66A_1 H 0.3797 0.6181 0.7074 0.051 Uiso 1 1 calc R U . . . C72_1 C 0.4987(15) 0.8805(18) 0.7752(5) 0.044(9) Uiso 1 1 d . . . . . H72A_1 H 0.5379 0.9044 0.7705 0.053 Uiso 1 1 calc R U . . . H72B_1 H 0.5117 0.8511 0.7898 0.053 Uiso 1 1 calc R U . . . C73_1 C 0.4509(13) 0.9452(18) 0.7793(5) 0.041(8) Uiso 1 1 d . . . . . H73A_1 H 0.4371 0.9738 0.7646 0.049 Uiso 1 1 calc R U . . . H73B_1 H 0.4122 0.9214 0.7844 0.049 Uiso 1 1 calc R U . . . C74_1 C 0.4805(14) 1.0001(17) 0.7970(5) 0.041(8) Uiso 1 1 d . . . . . H74A_1 H 0.5170 1.0270 0.7913 0.049 Uiso 1 1 calc R U . . . H74B_1 H 0.4981 0.9704 0.8112 0.049 Uiso 1 1 calc R U . . . C80_1 C 0.2976(16) 1.222(2) 0.8299(6) 0.055(10) Uiso 1 1 d . . . . . H80A_1 H 0.2844 1.2703 0.8227 0.067 Uiso 1 1 calc R U . . . C81_1 C 0.2729(15) 1.1987(19) 0.8483(6) 0.048(9) Uiso 1 1 d . . . . . H81A_1 H 0.2445 1.2320 0.8551 0.058 Uiso 1 1 calc R U . . . C87_1 C 0.3148(15) 0.8905(17) 0.8823(5) 0.045(9) Uiso 1 1 d . . . . . H87A_1 H 0.2867 0.8811 0.8941 0.068 Uiso 1 1 calc R U . . . H87B_1 H 0.3599 0.8812 0.8891 0.068 Uiso 1 1 calc R U . . . H87C_1 H 0.3029 0.8547 0.8692 0.068 Uiso 1 1 calc R U . . . Cu4_2 Cu 0.16153(15) 0.9836(2) 0.36466(6) 0.0350(9) Uani 1 1 d . . . . . Cu5_2 Cu 0.38234(16) 0.9853(2) 0.47791(6) 0.0348(9) Uani 1 1 d . . . . . Cu6_2 Cu 0.52298(16) 0.9814(2) 0.36877(6) 0.0326(9) Uani 1 1 d . . . . . N1A_2 N 0.1577(9) 1.0418(10) 0.3339(3) 0.033(6) Uiso 1 1 d G . . . . C2A_2 C 0.1434(9) 1.0126(8) 0.3114(3) 0.054(10) Uiso 1 1 d G . . . . C3A_2 C 0.1483(10) 1.0610(11) 0.2926(2) 0.036(8) Uiso 1 1 d G . . . . H3AA_2 H 0.1385 1.0411 0.2772 0.043 Uiso 1 1 calc R U . . . C4A_2 C 0.1677(10) 1.1387(11) 0.2961(3) 0.050(9) Uiso 1 1 d G . . . . H4AA_2 H 0.1710 1.1718 0.2832 0.060 Uiso 1 1 calc R U . . . C5A_2 C 0.1820(10) 1.1679(8) 0.3186(4) 0.053(9) Uiso 1 1 d G . . . . C6A_2 C 0.1771(10) 1.1195(11) 0.3375(3) 0.057(10) Uiso 1 1 d G . . . . N2A_2 N 0.1931(8) 1.0906(8) 0.3777(3) 0.030(6) Uiso 1 1 d G . . . . C10A_2 C 0.1961(9) 1.1445(11) 0.3599(2) 0.051(9) Uiso 1 1 d G . . . . C9A_2 C 0.2172(11) 1.2206(10) 0.3652(3) 0.043(9) Uiso 1 1 d G . . . . C11A_2 C 0.2353(10) 1.2428(8) 0.3883(4) 0.081(13) Uiso 1 1 d G . . . . H11B_2 H 0.2497 1.2948 0.3919 0.097 Uiso 1 1 calc R U . . . C12A_2 C 0.2322(10) 1.1889(11) 0.4060(3) 0.040(8) Uiso 1 1 d G . . . . H12B_2 H 0.2446 1.2040 0.4218 0.048 Uiso 1 1 calc R U . . . C13A_2 C 0.2111(9) 1.1128(10) 0.4007(3) 0.039(8) Uiso 1 1 d G . . . . N3A_2 N 0.3466(7) 0.8852(7) 0.4611(3) 0.024(5) Uiso 1 1 d G . . . . C17A_2 C 0.2857(6) 0.8711(8) 0.4488(3) 0.026(7) Uiso 1 1 d G . . . . C18A_2 C 0.2693(6) 0.7963(10) 0.4404(3) 0.041(8) Uiso 1 1 d G . . . . H18B_2 H 0.2277 0.7866 0.4319 0.049 Uiso 1 1 calc R U . . . C19A_2 C 0.3140(8) 0.7356(7) 0.4443(3) 0.061(10) Uiso 1 1 d G . . . . H19B_2 H 0.3028 0.6844 0.4386 0.074 Uiso 1 1 calc R U . . . C20A_2 C 0.3749(7) 0.7497(8) 0.4567(3) 0.035(8) Uiso 1 1 d DG . . . . C21A_2 C 0.3912(5) 0.8245(9) 0.4651(3) 0.024(7) Uiso 1 1 d G . . . . N4A_2 N 0.4595(6) 0.9155(8) 0.4865(3) 0.033(6) Uiso 1 1 d G . . . . C25A_2 C 0.4472(6) 0.8397(10) 0.4781(3) 0.037(8) Uiso 1 1 d G . . . . C24A_2 C 0.4960(8) 0.7837(8) 0.4810(3) 0.057(10) Uiso 1 1 d DG . . . . C26A_2 C 0.5572(7) 0.8035(9) 0.4922(3) 0.045(9) Uiso 1 1 d G . . . . H26B_2 H 0.5905 0.7652 0.4942 0.054 Uiso 1 1 calc R U . . . C27A_2 C 0.5695(6) 0.8793(10) 0.5006(3) 0.046(9) Uiso 1 1 d G . . . . H27B_2 H 0.6113 0.8928 0.5082 0.055 Uiso 1 1 calc R U . . . C28A_2 C 0.5207(8) 0.9353(7) 0.4977(3) 0.028(7) Uiso 1 1 d G . . . . N5A_2 N 0.3145(8) 1.0396(10) 0.4931(3) 0.037(6) Uiso 1 1 d G . . . . C31A_2 C 0.2761(10) 1.0075(9) 0.5083(3) 0.040(8) Uiso 1 1 d G . . . . C32A_2 C 0.2314(10) 1.0542(14) 0.5174(4) 0.081(13) Uiso 1 1 d G . . . . H32B_2 H 0.2052 1.0323 0.5277 0.098 Uiso 1 1 calc R U . . . C33A_2 C 0.2252(10) 1.1330(13) 0.5113(4) 0.104(16) Uiso 1 1 d G . . . . H33B_2 H 0.1946 1.1649 0.5175 0.125 Uiso 1 1 calc R U . . . C34A_2 C 0.2636(11) 1.1651(9) 0.4961(4) 0.047(9) Uiso 1 1 d G . . . . C35A_2 C 0.3083(9) 1.1184(10) 0.4870(3) 0.044(9) Uiso 1 1 d G . . . . N6A_2 N 0.3900(7) 1.0958(7) 0.4642(3) 0.030(6) Uiso 1 1 d G . . . . C39A_2 C 0.3430(7) 1.1441(10) 0.4712(3) 0.017(6) Uiso 1 1 d G . . . . C38A_2 C 0.3350(8) 1.2202(9) 0.4627(3) 0.058(10) Uiso 1 1 d G . . . . C40A_2 C 0.3740(9) 1.2480(8) 0.4471(3) 0.046(9) Uiso 1 1 d G . . . . H40B_2 H 0.3685 1.3000 0.4412 0.055 Uiso 1 1 calc R U . . . C41A_2 C 0.4210(8) 1.1997(10) 0.4400(3) 0.034(8) Uiso 1 1 d G . . . . H41B_2 H 0.4477 1.2187 0.4293 0.041 Uiso 1 1 calc R U . . . C42A_2 C 0.4290(7) 1.1236(9) 0.4486(3) 0.035(8) Uiso 1 1 d G . . . . N7A_2 N 0.4970(8) 0.8847(7) 0.3862(3) 0.034(6) Uiso 1 1 d G . . . . C46A_2 C 0.4939(9) 0.8745(9) 0.4097(2) 0.028(7) Uiso 1 1 d G . . . . C47A_2 C 0.4733(10) 0.8032(11) 0.4177(2) 0.059(10) Uiso 1 1 d G . . . . H47B_2 H 0.4712 0.7962 0.4338 0.071 Uiso 1 1 calc R U . . . C48A_2 C 0.4559(9) 0.7423(8) 0.4022(3) 0.047(9) Uiso 1 1 d G . . . . H48B_2 H 0.4418 0.6936 0.4076 0.056 Uiso 1 1 calc R U . . . C49A_2 C 0.4590(9) 0.7526(8) 0.3787(3) 0.029(7) Uiso 1 1 d G . . . . C50A_2 C 0.4795(8) 0.8238(9) 0.3707(2) 0.017(6) Uiso 1 1 d G . . . . N8A_2 N 0.5142(7) 0.9053(8) 0.3429(2) 0.027(6) Uiso 1 1 d G . . . . C54A_2 C 0.4875(8) 0.8350(9) 0.3490(2) 0.025(7) Uiso 1 1 d G . . . . C53A_2 C 0.4726(8) 0.7764(7) 0.3325(3) 0.025(7) Uiso 1 1 d G . . . . C55A_2 C 0.4845(8) 0.7882(8) 0.3098(2) 0.025(7) Uiso 1 1 d G . . . . H55B_2 H 0.4743 0.7481 0.2985 0.030 Uiso 1 1 calc R U . . . C56A_2 C 0.5112(9) 0.8585(10) 0.3037(2) 0.044(9) Uiso 1 1 d G . . . . H56B_2 H 0.5193 0.8665 0.2883 0.053 Uiso 1 1 calc R U . . . C57A_2 C 0.5260(8) 0.9171(8) 0.3203(3) 0.028(7) Uiso 1 1 d G . . . . N9A_2 N 0.5893(8) 1.0544(9) 0.3853(3) 0.039(7) Uiso 1 1 d G . . . . C60A_2 C 0.6531(8) 1.0393(9) 0.3948(3) 0.045(9) Uiso 1 1 d G . . . . C61A_2 C 0.6895(6) 1.0969(12) 0.4076(3) 0.056(10) Uiso 1 1 d G . . . . H61B_2 H 0.7330 1.0866 0.4141 0.068 Uiso 1 1 calc R U . . . C62A_2 C 0.6621(9) 1.1696(10) 0.4110(3) 0.049(9) Uiso 1 1 d G . . . . H62B_2 H 0.6870 1.2090 0.4198 0.059 Uiso 1 1 calc R U . . . C63A_2 C 0.5984(9) 1.1846(8) 0.4015(4) 0.066(11) Uiso 1 1 d G . . . . C64A_2 C 0.5620(6) 1.1270(10) 0.3887(3) 0.023(7) Uiso 1 1 d G . . . . N10A_2 N 0.4645(7) 1.0796(7) 0.3683(3) 0.024(6) Uiso 1 1 d G . . . . C68A_2 C 0.4997(6) 1.1394(9) 0.3805(3) 0.028(7) Uiso 1 1 d G . . . . C67A_2 C 0.4707(8) 1.2113(8) 0.3835(3) 0.029(7) Uiso 1 1 d G . . . . C69A_2 C 0.4063(8) 1.2234(8) 0.3742(3) 0.056(10) Uiso 1 1 d G . . . . H69B_2 H 0.3865 1.2726 0.3763 0.067 Uiso 1 1 calc R U . . . C70A_2 C 0.3711(6) 1.1637(10) 0.3620(3) 0.033(8) Uiso 1 1 d G . . . . H70B_2 H 0.3271 1.1719 0.3557 0.040 Uiso 1 1 calc R U . . . C71A_2 C 0.4002(7) 1.0917(8) 0.3591(3) 0.026(7) Uiso 1 1 d G . . . . N11A_2 N 0.2081(7) 0.8761(7) 0.3698(3) 0.023(5) Uiso 1 1 d G . . . . C75A_2 C 0.2635(7) 0.8487(9) 0.3618(3) 0.047(9) Uiso 1 1 d G . . . . C76A_2 C 0.2845(7) 0.7724(10) 0.3668(3) 0.034(8) Uiso 1 1 d G . . . . H76B_2 H 0.3224 0.7536 0.3613 0.041 Uiso 1 1 calc R U . . . C77A_2 C 0.2503(9) 0.7234(8) 0.3797(3) 0.040(8) Uiso 1 1 d G . . . . H77B_2 H 0.2647 0.6712 0.3831 0.048 Uiso 1 1 calc R U . . . C78A_2 C 0.1949(9) 0.7508(9) 0.3876(3) 0.077(12) Uiso 1 1 d G . . . . C79A_2 C 0.1739(7) 0.8272(10) 0.3827(3) 0.020(6) Uiso 1 1 d G . . . . N12A_2 N 0.0979(7) 0.9265(9) 0.3822(3) 0.026(5) Uiso 1 1 d G . . . . C83A_2 C 0.1172(7) 0.8520(9) 0.3901(3) 0.039(8) Uiso 1 1 d G . . . . C82A_2 C 0.0830(8) 0.8124(8) 0.4052(3) 0.023(7) Uiso 1 1 d G . . . . C84A_2 C 0.0294(8) 0.8474(10) 0.4125(3) 0.035(8) Uiso 1 1 d G . . . . H84B_2 H 0.0060 0.8204 0.4229 0.042 Uiso 1 1 calc R U . . . C85A_2 C 0.0101(7) 0.9220(10) 0.4046(3) 0.042(8) Uiso 1 1 d G . . . . H85B_2 H -0.0265 0.9459 0.4096 0.050 Uiso 1 1 calc R U . . . C86A_2 C 0.0443(8) 0.9615(8) 0.3895(3) 0.055(10) Uiso 1 1 d G . . . . C1A_2 C 0.1196(15) 0.927(2) 0.3082(6) 0.059(10) Uiso 1 1 d . . . . . H1AA_2 H 0.1110 0.9148 0.2915 0.088 Uiso 1 1 calc R U . . . H1AB_2 H 0.0799 0.9207 0.3150 0.088 Uiso 1 1 calc R U . . . H1AC_2 H 0.1528 0.8916 0.3159 0.088 Uiso 1 1 calc R U . . . C7A_2 C 0.2080(15) 1.246(2) 0.3247(6) 0.055(10) Uiso 1 1 d . . . . . H7AA_2 H 0.2186 1.2782 0.3125 0.065 Uiso 1 1 calc R U . . . C8A_2 C 0.2171(15) 1.272(2) 0.3443(6) 0.052(9) Uiso 1 1 d . . . . . H8AA_2 H 0.2243 1.3267 0.3464 0.062 Uiso 1 1 calc R U . . . C14A_2 C 0.2035(14) 1.0613(17) 0.4184(5) 0.038(8) Uiso 1 1 d . . . . . H14C_2 H 0.1603 1.0371 0.4147 0.046 Uiso 1 1 calc R U . . . H14D_2 H 0.2034 1.0926 0.4328 0.046 Uiso 1 1 calc R U . . . C15A_2 C 0.2546(13) 0.9925(18) 0.4243(5) 0.040(8) Uiso 1 1 d . . . . . H15C_2 H 0.2544 0.9596 0.4103 0.048 Uiso 1 1 calc R U . . . H15D_2 H 0.2982 1.0158 0.4281 0.048 Uiso 1 1 calc R U . . . C16A_2 C 0.2426(13) 0.9437(18) 0.4431(5) 0.038(8) Uiso 1 1 d . . . . . H16C_2 H 0.1973 0.9256 0.4398 0.046 Uiso 1 1 calc R U . . . H16D_2 H 0.2464 0.9767 0.4572 0.046 Uiso 1 1 calc R U . . . C22A_2 C 0.4210(7) 0.6907(8) 0.4610(4) 0.034(8) Uiso 1 1 d D . . . . H22B_2 H 0.4103 0.6383 0.4564 0.040 Uiso 1 1 calc R U . . . C23A_2 C 0.4828(8) 0.7085(9) 0.4721(5) 0.047(9) Uiso 1 1 d D . . . . H23B_2 H 0.5158 0.6697 0.4736 0.056 Uiso 1 1 calc R U . . . C29A_2 C 0.5336(13) 1.0204(16) 0.5061(5) 0.031(7) Uiso 1 1 d . . . . . H29D_2 H 0.5786 1.0255 0.5134 0.047 Uiso 1 1 calc R U . . . H29E_2 H 0.5049 1.0336 0.5174 0.047 Uiso 1 1 calc R U . . . H29F_2 H 0.5253 1.0562 0.4928 0.047 Uiso 1 1 calc R U . . . C30A_2 C 0.2785(16) 0.929(2) 0.5133(6) 0.061(10) Uiso 1 1 d . . . . . H30D_2 H 0.3112 0.9037 0.5053 0.091 Uiso 1 1 calc R U . . . H30E_2 H 0.2362 0.9052 0.5079 0.091 Uiso 1 1 calc R U . . . H30F_2 H 0.2896 0.9214 0.5301 0.091 Uiso 1 1 calc R U . . . C36A_2 C 0.2536(14) 1.2441(18) 0.4868(5) 0.041(8) Uiso 1 1 d . . . . . H36B_2 H 0.2220 1.2761 0.4924 0.049 Uiso 1 1 calc R U . . . C37A_2 C 0.2867(15) 1.274(2) 0.4708(6) 0.056(10) Uiso 1 1 d . . . . . H37B_2 H 0.2799 1.3261 0.4650 0.067 Uiso 1 1 calc R U . . . C43A_2 C 0.4839(14) 1.0657(17) 0.4435(5) 0.037(8) Uiso 1 1 d . . . . . H43C_2 H 0.5067 1.0448 0.4583 0.045 Uiso 1 1 calc R U . . . H43D_2 H 0.5157 1.0947 0.4357 0.045 Uiso 1 1 calc R U . . . C44A_2 C 0.4550(14) 0.9946(18) 0.4273(5) 0.041(8) Uiso 1 1 d . . . . . H44C_2 H 0.4230 0.9651 0.4349 0.049 Uiso 1 1 calc R U . . . H44D_2 H 0.4333 1.0145 0.4122 0.049 Uiso 1 1 calc R U . . . C45A_2 C 0.5090(15) 0.944(2) 0.4239(6) 0.053(9) Uiso 1 1 d . . . . . H45C_2 H 0.5306 0.9267 0.4394 0.063 Uiso 1 1 calc R U . . . H45D_2 H 0.5406 0.9755 0.4168 0.063 Uiso 1 1 calc R U . . . C51A_2 C 0.4390(12) 0.6913(16) 0.3609(5) 0.025(7) Uiso 1 1 d . . . . . H51B_2 H 0.4194 0.6442 0.3651 0.029 Uiso 1 1 calc R U . . . C52A_2 C 0.4481(13) 0.7020(17) 0.3400(5) 0.033(8) Uiso 1 1 d . . . . . H52B_2 H 0.4387 0.6607 0.3291 0.040 Uiso 1 1 calc R U . . . C58A_2 C 0.5527(15) 0.9964(18) 0.3151(5) 0.050(9) Uiso 1 1 d . . . . . H58D_2 H 0.5580 0.9990 0.2987 0.075 Uiso 1 1 calc R U . . . H58E_2 H 0.5947 1.0041 0.3248 0.075 Uiso 1 1 calc R U . . . H58F_2 H 0.5228 1.0375 0.3186 0.075 Uiso 1 1 calc R U . . . C59A_2 C 0.6767(14) 0.9596(18) 0.3910(5) 0.048(9) Uiso 1 1 d . . . . . H59D_2 H 0.7213 0.9543 0.3988 0.071 Uiso 1 1 calc R U . . . H59E_2 H 0.6751 0.9502 0.3743 0.071 Uiso 1 1 calc R U . . . H59F_2 H 0.6493 0.9211 0.3975 0.071 Uiso 1 1 calc R U . . . C65A_2 C 0.5700(13) 1.2592(17) 0.4047(5) 0.032(7) Uiso 1 1 d . . . . . H65B_2 H 0.5951 1.2994 0.4130 0.038 Uiso 1 1 calc R U . . . C66A_2 C 0.5095(15) 1.273(2) 0.3963(5) 0.048(9) Uiso 1 1 d . . . . . H66B_2 H 0.4909 1.3223 0.3985 0.058 Uiso 1 1 calc R U . . . C72A_2 C 0.3661(14) 1.0270(17) 0.3483(5) 0.039(8) Uiso 1 1 d . . . . . H72C_2 H 0.3969 0.9955 0.3408 0.047 Uiso 1 1 calc R U . . . H72D_2 H 0.3332 1.0476 0.3358 0.047 Uiso 1 1 calc R U . . . C73A_2 C 0.3317(11) 0.9709(14) 0.3632(4) 0.020(6) Uiso 1 1 d . . . . . H73C_2 H 0.3004 1.0009 0.3709 0.024 Uiso 1 1 calc R U . . . H73D_2 H 0.3639 0.9475 0.3754 0.024 Uiso 1 1 calc R U . . . C74A_2 C 0.2939(15) 0.9013(19) 0.3477(6) 0.052(9) Uiso 1 1 d . . . . . H74C_2 H 0.2609 0.9245 0.3357 0.062 Uiso 1 1 calc R U . . . H74D_2 H 0.3249 0.8718 0.3397 0.062 Uiso 1 1 calc R U . . . C80A_2 C 0.1564(16) 0.705(2) 0.4006(6) 0.057(10) Uiso 1 1 d . . . . . H80B_2 H 0.1654 0.6504 0.4015 0.068 Uiso 1 1 calc R U . . . C81A_2 C 0.1095(17) 0.730(2) 0.4114(7) 0.067(11) Uiso 1 1 d . . . . . H81B_2 H 0.0928 0.6989 0.4226 0.081 Uiso 1 1 calc R U . . . C87A_2 C 0.0222(14) 1.0418(17) 0.3812(5) 0.042(8) Uiso 1 1 d . . . . . H87D_2 H -0.0154 1.0569 0.3884 0.063 Uiso 1 1 calc R U . . . H87E_2 H 0.0105 1.0414 0.3643 0.063 Uiso 1 1 calc R U . . . H87F_2 H 0.0572 1.0796 0.3856 0.063 Uiso 1 1 calc R U . . . Cu7_3 Cu 0.36529(16) 0.9321(2) 0.12858(6) 0.0376(9) Uani 1 1 d . . . . . Cu8_3 Cu 0.38663(17) 0.9401(2) 0.00303(7) 0.0398(10) Uani 1 1 d . . . . . Cu9_3 Cu 0.05459(19) 0.9244(3) 0.04350(8) 0.0577(12) Uani 1 1 d . . . . . N1B_3 N 0.3133(7) 0.9909(9) 0.1511(3) 0.035(6) Uiso 1 1 d G . . . . C2B_3 C 0.2890(8) 0.9669(8) 0.1710(3) 0.040(8) Uiso 1 1 d G . . . . C3B_3 C 0.2525(9) 1.0184(11) 0.1823(3) 0.037(8) Uiso 1 1 d G . . . . H3BA_3 H 0.2359 1.0020 0.1958 0.044 Uiso 1 1 calc R U . . . C4B_3 C 0.2403(10) 1.0939(10) 0.1737(3) 0.093(14) Uiso 1 1 d G . . . . H4BA_3 H 0.2154 1.1291 0.1814 0.112 Uiso 1 1 calc R U . . . C5B_3 C 0.2647(10) 1.1180(8) 0.1538(3) 0.054(10) Uiso 1 1 d DG . . . . C6B_3 C 0.3011(8) 1.0665(10) 0.1426(2) 0.023(7) Uiso 1 1 d G . . . . N2B_3 N 0.3606(8) 1.0383(8) 0.1117(3) 0.044(7) Uiso 1 1 d G . . . . C10B_3 C 0.3229(8) 1.0906(10) 0.1223(2) 0.021(7) Uiso 1 1 d G . . . . C9B_3 C 0.3101(8) 1.1650(9) 0.1129(3) 0.032(7) Uiso 1 1 d DG . . . . C11B_3 C 0.3351(9) 1.1872(9) 0.0930(3) 0.046(9) Uiso 1 1 d G . . . . H11C_3 H 0.3264 1.2380 0.0866 0.056 Uiso 1 1 calc R U . . . C12B_3 C 0.3727(10) 1.1349(12) 0.0825(3) 0.068(11) Uiso 1 1 d G . . . . H12C_3 H 0.3898 1.1501 0.0689 0.081 Uiso 1 1 calc R U . . . C13B_3 C 0.3855(9) 1.0605(11) 0.0918(3) 0.072(12) Uiso 1 1 d G . . . . N3B_3 N 0.3886(7) 0.8406(7) 0.0224(3) 0.023(5) Uiso 1 1 d G . . . . C17B_3 C 0.4157(8) 0.8227(10) 0.0451(3) 0.038(8) Uiso 1 1 d G . . . . C18B_3 C 0.4105(10) 0.7471(11) 0.0536(2) 0.072(11) Uiso 1 1 d G . . . . H18C_3 H 0.4290 0.7349 0.0691 0.087 Uiso 1 1 calc R U . . . C19B_3 C 0.3782(10) 0.6895(8) 0.0395(3) 0.054(10) Uiso 1 1 d G . . . . H19C_3 H 0.3746 0.6378 0.0454 0.065 Uiso 1 1 calc R U . . . C20B_3 C 0.3511(9) 0.7074(8) 0.0169(3) 0.042(8) Uiso 1 1 d G . . . . C21B_3 C 0.3563(8) 0.7829(9) 0.0083(2) 0.018(6) Uiso 1 1 d G . . . . N4B_3 N 0.3419(8) 0.8709(10) -0.0223(3) 0.057(8) Uiso 1 1 d G . . . . C25B_3 C 0.3316(8) 0.7953(11) -0.0146(3) 0.027(7) Uiso 1 1 d G . . . . C24B_3 C 0.2892(9) 0.7454(9) -0.0282(3) 0.050(9) Uiso 1 1 d G . . . . C26B_3 C 0.2570(9) 0.7711(11) -0.0495(3) 0.052(9) Uiso 1 1 d G . . . . H26C_3 H 0.2280 0.7370 -0.0589 0.062 Uiso 1 1 calc R U . . . C27B_3 C 0.2674(9) 0.8467(12) -0.0572(3) 0.044(8) Uiso 1 1 d G . . . . H27C_3 H 0.2454 0.8643 -0.0718 0.052 Uiso 1 1 calc R U . . . C28B_3 C 0.3098(9) 0.8966(9) -0.0436(3) 0.051(9) Uiso 1 1 d G . . . . N5B_3 N 0.4645(6) 1.0091(9) 0.0098(3) 0.038(7) Uiso 1 1 d G . . . . C31B_3 C 0.5285(7) 0.9853(8) 0.0112(3) 0.024(6) Uiso 1 1 d G . . . . C32B_3 C 0.5780(5) 1.0354(10) 0.0206(3) 0.040(8) Uiso 1 1 d G . . . . H32C_3 H 0.6217 1.0192 0.0215 0.048 Uiso 1 1 calc R U . . . C33B_3 C 0.5634(7) 1.1093(10) 0.0285(4) 0.058(10) Uiso 1 1 d G . . . . H33C_3 H 0.5972 1.1435 0.0350 0.070 Uiso 1 1 calc R U . . . C34B_3 C 0.4995(8) 1.1330(8) 0.0271(4) 0.061(10) Uiso 1 1 d DG . . . . C35B_3 C 0.4500(6) 1.0829(10) 0.0177(3) 0.032(7) Uiso 1 1 d G . . . . N6B_3 N 0.3399(9) 1.0446(8) 0.0075(3) 0.053(8) Uiso 1 1 d G . . . . C39B_3 C 0.3864(6) 1.0988(10) 0.0168(3) 0.020(6) Uiso 1 1 d G . . . . C38B_3 C 0.3683(8) 1.1750(9) 0.0214(3) 0.033(8) Uiso 1 1 d DG . . . . C40B_3 C 0.3038(9) 1.1972(9) 0.0167(4) 0.110(17) Uiso 1 1 d G . . . . H40C_3 H 0.2914 1.2493 0.0198 0.132 Uiso 1 1 calc R U . . . C41B_3 C 0.2573(6) 1.1430(13) 0.0074(4) 0.084(13) Uiso 1 1 d G . . . . H41C_3 H 0.2132 1.1582 0.0042 0.101 Uiso 1 1 calc R U . . . C42B_3 C 0.2754(8) 1.0668(11) 0.0028(4) 0.045(9) Uiso 1 1 d G . . . . N7B_3 N 0.1129(8) 0.8323(9) 0.0367(3) 0.040(7) Uiso 1 1 d G . . . . C46B_3 C 0.1575(8) 0.8282(9) 0.0212(3) 0.024(7) Uiso 1 1 d G . . . . C47B_3 C 0.1933(8) 0.7601(12) 0.0198(3) 0.063(10) Uiso 1 1 d G . . . . H47C_3 H 0.2238 0.7572 0.0093 0.076 Uiso 1 1 calc R U . . . C48B_3 C 0.1844(10) 0.6961(10) 0.0339(4) 0.059(10) Uiso 1 1 d G . . . . H48C_3 H 0.2089 0.6496 0.0329 0.071 Uiso 1 1 calc R U . . . C49B_3 C 0.1398(11) 0.7003(10) 0.0493(4) 0.074(12) Uiso 1 1 d G . . . . C50B_3 C 0.1040(9) 0.7684(12) 0.0507(3) 0.041(8) Uiso 1 1 d G . . . . N8B_3 N 0.0319(10) 0.8441(11) 0.0666(3) 0.044(7) Uiso 1 1 d G . . . . C54B_3 C 0.0638(10) 0.7728(13) 0.0659(3) 0.069(11) Uiso 1 1 d G . . . . C53B_3 C 0.0584(11) 0.7159(10) 0.0826(4) 0.041(8) Uiso 1 1 d G U . . . C55B_3 C 0.0211(13) 0.7302(14) 0.1000(4) 0.18(2) Uiso 1 1 d G U . . . H55B_3 H 0.0174 0.6913 0.1114 0.214 Uiso 1 1 calc R U . . . C56B_3 C -0.0108(13) 0.8016(17) 0.1007(4) 0.092(14) Uiso 1 1 d G U . . . H56B_3 H -0.0363 0.8114 0.1127 0.111 Uiso 1 1 calc R U . . . C57B_3 C -0.0054(10) 0.8585(12) 0.0840(4) 0.080(13) Uiso 1 1 d G . . . . N9B_3 N 0.0164(11) 0.9892(12) 0.0158(4) 0.064(8) Uiso 1 1 d G . . . . C60B_3 C -0.0253(12) 0.9641(12) -0.0036(5) 0.092(13) Uiso 1 1 d G U . . . C61B_3 C -0.0369(13) 1.0118(16) -0.0232(4) 0.17(2) Uiso 1 1 d G U . . . H61B_3 H -0.0654 0.9947 -0.0365 0.201 Uiso 1 1 calc R U . . . C62B_3 C -0.0070(12) 1.0846(14) -0.0233(3) 0.073(11) Uiso 1 1 d G U . . . H62B_3 H -0.0149 1.1172 -0.0367 0.088 Uiso 1 1 calc R U . . . C63B_3 C 0.0347(11) 1.1097(11) -0.0038(4) 0.061(10) Uiso 1 1 d DG . . . . C64B_3 C 0.0463(10) 1.0620(13) 0.0157(3) 0.058(10) Uiso 1 1 d G . . . . N10B_3 N 0.1021(9) 1.0274(10) 0.0523(3) 0.047(7) Uiso 1 1 d G . . . . C68B_3 C 0.0897(10) 1.0814(13) 0.0342(3) 0.071(11) Uiso 1 1 d G . . . . C67B_3 C 0.1231(11) 1.1522(12) 0.0354(3) 0.072(12) Uiso 1 1 d DG . . . . C69B_3 C 0.1688(11) 1.1690(11) 0.0546(4) 0.077(12) Uiso 1 1 d G . . . . H69C_3 H 0.1916 1.2174 0.0555 0.093 Uiso 1 1 calc R U . . . C70B_3 C 0.1812(10) 1.1150(13) 0.0727(3) 0.086(13) Uiso 1 1 d G . . . . H70C_3 H 0.2124 1.1265 0.0858 0.103 Uiso 1 1 calc R U . . . C71B_3 C 0.1478(10) 1.0443(11) 0.0715(3) 0.043(8) Uiso 1 1 d G . . . . N11B_3 N 0.3235(7) 0.8258(7) 0.1169(3) 0.029(6) Uiso 1 1 d G . . . . C75B_3 C 0.2595(6) 0.8077(9) 0.1086(3) 0.046(9) Uiso 1 1 d G . . . . C76B_3 C 0.2432(5) 0.7326(10) 0.1004(3) 0.041(8) Uiso 1 1 d G . . . . H76C_3 H 0.1994 0.7203 0.0947 0.050 Uiso 1 1 calc R U . . . C77B_3 C 0.2908(8) 0.6757(8) 0.1005(3) 0.062(10) Uiso 1 1 d G . . . . H77C_3 H 0.2796 0.6244 0.0949 0.075 Uiso 1 1 calc R U . . . C78B_3 C 0.3547(7) 0.6938(8) 0.1088(3) 0.024(7) Uiso 1 1 d DG . . . . C79B_3 C 0.3711(5) 0.7689(9) 0.1170(3) 0.031(7) Uiso 1 1 d G . . . . N12B_3 N 0.4475(7) 0.8665(8) 0.1317(3) 0.025(6) Uiso 1 1 d G . . . . C83B_3 C 0.4333(6) 0.7893(9) 0.1251(3) 0.040(8) Uiso 1 1 d G . . . . C82B_3 C 0.4826(8) 0.7342(7) 0.1262(3) 0.035(8) Uiso 1 1 d DG . . . . C84B_3 C 0.5461(7) 0.7562(9) 0.1339(3) 0.048(9) Uiso 1 1 d G . . . . H84C_3 H 0.5798 0.7185 0.1346 0.058 Uiso 1 1 calc R U . . . C85B_3 C 0.5603(6) 0.8334(10) 0.1405(3) 0.041(8) Uiso 1 1 d G . . . . H85C_3 H 0.6037 0.8485 0.1457 0.049 Uiso 1 1 calc R U . . . C86B_3 C 0.5110(8) 0.8886(7) 0.1394(3) 0.041(8) Uiso 1 1 d G . . . . C1B_3 C 0.3054(18) 0.873(2) 0.1768(7) 0.073(12) Uiso 1 1 d . . . . . H1BA_3 H 0.3310 0.8524 0.1654 0.109 Uiso 1 1 calc R U . . . H1BB_3 H 0.2649 0.8440 0.1759 0.109 Uiso 1 1 calc R U . . . H1BC_3 H 0.3298 0.8688 0.1924 0.109 Uiso 1 1 calc R U . . . C7B_3 C 0.2498(14) 1.1918(11) 0.1444(4) 0.064(11) Uiso 1 1 d D . . . . H7BA_3 H 0.2239 1.2267 0.1518 0.077 Uiso 1 1 calc R U . . . C8B_3 C 0.2724(18) 1.2151(12) 0.1241(5) 0.097(15) Uiso 1 1 d D . . . . H8BA_3 H 0.2620 1.2659 0.1179 0.117 Uiso 1 1 calc R U . . . C14B_3 C 0.4307(11) 1.0050(14) 0.0834(4) 0.020(6) Uiso 1 1 d . . . . . H14E_3 H 0.4578 0.9802 0.0968 0.024 Uiso 1 1 calc R U . . . H14F_3 H 0.4595 1.0337 0.0742 0.024 Uiso 1 1 calc R U . . . C15B_3 C 0.3938(11) 0.9415(16) 0.0682(4) 0.026(7) Uiso 1 1 d . . . . . H15E_3 H 0.3633 0.9660 0.0556 0.031 Uiso 1 1 calc R U . . . H15F_3 H 0.3688 0.9085 0.0777 0.031 Uiso 1 1 calc R U . . . C16B_3 C 0.4462(12) 0.8877(15) 0.0571(5) 0.026(7) Uiso 1 1 d . . . . . H16E_3 H 0.4676 0.9198 0.0463 0.031 Uiso 1 1 calc R U . . . H16F_3 H 0.4797 0.8689 0.0697 0.031 Uiso 1 1 calc R U . . . C22B_3 C 0.3137(16) 0.648(2) 0.0033(6) 0.057(10) Uiso 1 1 d . . . . . H22C_3 H 0.3078 0.5985 0.0100 0.069 Uiso 1 1 calc R U . . . C23B_3 C 0.2867(17) 0.664(2) -0.0190(7) 0.067(11) Uiso 1 1 d . . . . . H23C_3 H 0.2665 0.6229 -0.0285 0.080 Uiso 1 1 calc R U . . . C29B_3 C 0.3311(14) 0.9738(19) -0.0525(5) 0.050(9) Uiso 1 1 d . . . . . H29G_3 H 0.3056 0.9854 -0.0676 0.074 Uiso 1 1 calc R U . . . H29H_3 H 0.3770 0.9709 -0.0542 0.074 Uiso 1 1 calc R U . . . H29I_3 H 0.3248 1.0155 -0.0414 0.074 Uiso 1 1 calc R U . . . C30B_3 C 0.535(2) 0.912(3) -0.0026(8) 0.103(15) Uiso 1 1 d . . . . . H30G_3 H 0.4927 0.8875 -0.0068 0.155 Uiso 1 1 calc R U . . . H30H_3 H 0.5643 0.8753 0.0067 0.155 Uiso 1 1 calc R U . . . H30I_3 H 0.5529 0.9254 -0.0168 0.155 Uiso 1 1 calc R U . . . C36B_3 C 0.4804(8) 1.2071(10) 0.0335(6) 0.070(11) Uiso 1 1 d D . . . . H36C_3 H 0.5121 1.2436 0.0403 0.084 Uiso 1 1 calc R U . . . C37B_3 C 0.4156(7) 1.2286(10) 0.0303(6) 0.071(11) Uiso 1 1 d D . . . . H37C_3 H 0.4037 1.2801 0.0342 0.085 Uiso 1 1 calc R U . . . C43B_3 C 0.2288(14) 1.0068(17) -0.0056(5) 0.041(8) Uiso 1 1 d . . . . . H43E_3 H 0.2436 0.9792 -0.0189 0.050 Uiso 1 1 calc R U . . . H43F_3 H 0.1870 1.0322 -0.0114 0.050 Uiso 1 1 calc R U . . . C44B_3 C 0.2187(13) 0.9477(17) 0.0127(5) 0.035(7) Uiso 1 1 d . . . . . H44E_3 H 0.2587 0.9163 0.0166 0.042 Uiso 1 1 calc R U . . . H44F_3 H 0.2115 0.9761 0.0270 0.042 Uiso 1 1 calc R U . . . C45B_3 C 0.1657(14) 0.8954(17) 0.0061(5) 0.038(8) Uiso 1 1 d . . . . . H45E_3 H 0.1695 0.8746 -0.0095 0.046 Uiso 1 1 calc R U . . . H45F_3 H 0.1255 0.9268 0.0046 0.046 Uiso 1 1 calc R U . . . C51B_3 C 0.1353(13) 0.6362(17) 0.0637(5) 0.033(8) Uiso 1 1 d . . . . . H51D_3 H 0.1573 0.5881 0.0620 0.039 Uiso 1 1 calc R U . . . C52B_3 C 0.0962(18) 0.648(2) 0.0805(7) 0.072(11) Uiso 1 1 d . . . . . H52C_3 H 0.0946 0.6074 0.0916 0.086 Uiso 1 1 calc R U . . . C58B_3 C -0.0360(19) 0.937(3) 0.0829(7) 0.092(13) Uiso 1 1 d . . . . . H58G_3 H -0.0630 0.9417 0.0952 0.137 Uiso 1 1 calc R U . . . H58H_3 H -0.0628 0.9438 0.0677 0.137 Uiso 1 1 calc R U . . . H58I_3 H -0.0024 0.9775 0.0849 0.137 Uiso 1 1 calc R U . . . C59B_3 C -0.059(3) 0.886(3) -0.0008(10) 0.15(2) Uiso 1 1 d . . . . . H59G_3 H -0.0869 0.8731 -0.0152 0.218 Uiso 1 1 calc R U . . . H59H_3 H -0.0846 0.8905 0.0119 0.218 Uiso 1 1 calc R U . . . H59I_3 H -0.0262 0.8450 0.0029 0.218 Uiso 1 1 calc R U . . . C65B_3 C 0.0675(16) 1.1807(14) -0.0031(4) 0.092(14) Uiso 1 1 d D . . . . H65C_3 H 0.0612 1.2146 -0.0162 0.111 Uiso 1 1 calc R U . . . C66B_3 C 0.110(2) 1.2028(15) 0.0166(5) 0.13(2) Uiso 1 1 d D . . . . H66C_3 H 0.1292 1.2532 0.0172 0.161 Uiso 1 1 calc R U . . . C72B_3 C 0.1524(15) 0.984(2) 0.0911(6) 0.056(9) Uiso 1 1 d . . . . . H72E_3 H 0.1609 1.0107 0.1063 0.067 Uiso 1 1 calc R U . . . H72F_3 H 0.1110 0.9551 0.0902 0.067 Uiso 1 1 calc R U . . . C73B_3 C 0.2053(13) 0.9279(18) 0.0889(5) 0.040(8) Uiso 1 1 d . . . . . H73E_3 H 0.2463 0.9566 0.0889 0.048 Uiso 1 1 calc R U . . . H73F_3 H 0.1957 0.8985 0.0741 0.048 Uiso 1 1 calc R U . . . C74B_3 C 0.2116(16) 0.8693(19) 0.1100(6) 0.055(10) Uiso 1 1 d . . . . . H74E_3 H 0.2237 0.8991 0.1246 0.066 Uiso 1 1 calc R U . . . H74F_3 H 0.1691 0.8446 0.1106 0.066 Uiso 1 1 calc R U . . . C80B_3 C 0.4044(6) 0.6393(9) 0.1092(5) 0.040(8) Uiso 1 1 d D . . . . H80C_3 H 0.3948 0.5880 0.1032 0.048 Uiso 1 1 calc R U . . . C81B_3 C 0.4676(7) 0.6586(9) 0.1181(5) 0.045(9) Uiso 1 1 d D . . . . H81E_3 H 0.5007 0.6201 0.1187 0.054 Uiso 1 1 calc R U . . . C87B_3 C 0.5236(13) 0.9685(16) 0.1472(5) 0.033(7) Uiso 1 1 d . . . . . H87G_3 H 0.5701 0.9754 0.1522 0.050 Uiso 1 1 calc R U . . . H87H_3 H 0.5004 0.9793 0.1604 0.050 Uiso 1 1 calc R U . . . H87I_3 H 0.5089 1.0048 0.1345 0.050 Uiso 1 1 calc R U . . . As1_4 As 0.34157(17) 0.41108(19) 0.91145(6) 0.0474(9) Uani 1 1 d . . . . . O1_4 O 0.2669(9) 0.3584(11) 0.9137(3) 0.039(5) Uiso 1 1 d . . . . . O2_4 O 0.3103(8) 0.4298(12) 0.8810(3) 0.039(5) Uiso 1 1 d . . . . . O3_4 O 0.3814(10) 0.3206(13) 0.9022(4) 0.052(6) Uiso 1 1 d . . . . . O4_4 O 0.3739(11) 0.3858(14) 0.9417(4) 0.070(7) Uiso 1 1 d . . . . . O5_4 O 0.3087(8) 0.5057(11) 0.9218(3) 0.034(5) Uiso 1 1 d . . . . . O6_4 O 0.4120(10) 0.4660(13) 0.9075(4) 0.055(6) Uiso 1 1 d . . . . . C1_4 C 0.2291(9) 0.3488(13) 0.8931(3) 0.052(9) Uiso 1 1 d G . . . . C2_4 C 0.1730(10) 0.3050(12) 0.8876(3) 0.052(9) Uiso 1 1 d G . . . . H2A_4 H 0.1564 0.2759 0.8993 0.062 Uiso 1 1 calc R U . . . C3_4 C 0.1411(8) 0.3037(11) 0.8649(3) 0.062(10) Uiso 1 1 d G . . . . H3B_4 H 0.1027 0.2737 0.8611 0.075 Uiso 1 1 calc R U . . . C4_4 C 0.1653(8) 0.3462(12) 0.8477(3) 0.035(8) Uiso 1 1 d G . . . . H4B_4 H 0.1435 0.3453 0.8322 0.042 Uiso 1 1 calc R U . . . C5_4 C 0.2215(9) 0.3900(11) 0.8532(3) 0.042(8) Uiso 1 1 d G . . . . H5A_4 H 0.2381 0.4191 0.8415 0.050 Uiso 1 1 calc R U . . . C6_4 C 0.2534(8) 0.3913(11) 0.8759(3) 0.040(8) Uiso 1 1 d G . . . . C7_4 C 0.3933(11) 0.2716(12) 0.9205(3) 0.068(11) Uiso 1 1 d G . . . . C8_4 C 0.4090(10) 0.1925(12) 0.9197(3) 0.042(8) Uiso 1 1 d G . . . . H8B_4 H 0.4108 0.1679 0.9051 0.050 Uiso 1 1 calc R U . . . C9_4 C 0.4222(10) 0.1494(9) 0.9401(4) 0.053(9) Uiso 1 1 d G . . . . H9A_4 H 0.4329 0.0954 0.9395 0.063 Uiso 1 1 calc R U . . . C10_4 C 0.4196(11) 0.1855(12) 0.9614(3) 0.068(11) Uiso 1 1 d G . . . . H10A_4 H 0.4286 0.1560 0.9754 0.081 Uiso 1 1 calc R U . . . C11_4 C 0.4039(11) 0.2646(13) 0.9622(3) 0.061(10) Uiso 1 1 d G . . . . H11D_4 H 0.4021 0.2892 0.9768 0.073 Uiso 1 1 calc R U . . . C12_4 C 0.3908(10) 0.3077(10) 0.9418(4) 0.046(9) Uiso 1 1 d G . . . . C13_4 C 0.3412(11) 0.5654(13) 0.9166(4) 0.095(15) Uiso 1 1 d G . . . . C14_4 C 0.3228(10) 0.6434(15) 0.9183(4) 0.066(11) Uiso 1 1 d G . . . . H14G_4 H 0.2832 0.6558 0.9236 0.079 Uiso 1 1 calc R U . . . C15_4 C 0.3624(13) 0.7031(11) 0.9123(4) 0.084(13) Uiso 1 1 d G . . . . H15G_4 H 0.3498 0.7564 0.9134 0.101 Uiso 1 1 calc R U . . . C16_4 C 0.4204(12) 0.6849(14) 0.9045(5) 0.082(13) Uiso 1 1 d G . . . . H16G_4 H 0.4474 0.7258 0.9004 0.099 Uiso 1 1 calc R U . . . C17_4 C 0.4388(10) 0.6070(16) 0.9029(4) 0.116(17) Uiso 1 1 d G . . . . H17A_4 H 0.4784 0.5946 0.8976 0.139 Uiso 1 1 calc R U . . . C18_4 C 0.3992(12) 0.5473(12) 0.9089(4) 0.044(9) Uiso 1 1 d G . . . . As2_5 As 0.83198(16) 0.7859(2) 0.78133(7) 0.0527(10) Uani 1 1 d . . . . . O1A_5 O 0.7917(10) 0.7054(13) 0.7639(4) 0.056(6) Uiso 1 1 d . . . . . O2A_5 O 0.7600(9) 0.8044(11) 0.7944(3) 0.039(5) Uiso 1 1 d . . . . . O3A_5 O 0.8032(12) 0.8631(15) 0.7599(4) 0.078(8) Uiso 1 1 d . . . . . O4A_5 O 0.8983(10) 0.7685(13) 0.7644(4) 0.051(6) Uiso 1 1 d . . . . . O5A_5 O 0.8638(9) 0.7108(11) 0.8031(3) 0.035(5) Uiso 1 1 d . . . . . O6A_5 O 0.8721(11) 0.8592(14) 0.8000(4) 0.063(7) Uiso 1 1 d . . . . . C1A_5 C 0.7324(9) 0.6959(14) 0.7707(4) 0.048(9) Uiso 1 1 d G . . . . C2A_5 C 0.6905(13) 0.6344(13) 0.7635(4) 0.066(11) Uiso 1 1 d G . . . . H2AA_5 H 0.7011 0.5979 0.7523 0.080 Uiso 1 1 calc R U . . . C3A_5 C 0.6331(12) 0.6265(14) 0.7727(5) 0.19(3) Uiso 1 1 d G . . . . H3AB_5 H 0.6045 0.5845 0.7677 0.223 Uiso 1 1 calc R U . . . C4A_5 C 0.6176(10) 0.6800(17) 0.7890(5) 0.079(12) Uiso 1 1 d G . . . . H4AB_5 H 0.5784 0.6746 0.7953 0.095 Uiso 1 1 calc R U . . . C5A_5 C 0.6595(12) 0.7415(14) 0.7962(4) 0.081(13) Uiso 1 1 d G . . . . H5AA_5 H 0.6489 0.7781 0.8074 0.097 Uiso 1 1 calc R U . . . C6A_5 C 0.7169(10) 0.7494(12) 0.7871(4) 0.048(9) Uiso 1 1 d G . . . . C7A_5 C 0.8420(12) 0.8604(16) 0.7447(4) 0.053(9) Uiso 1 1 d G . . . . C8A_5 C 0.8285(12) 0.9088(15) 0.7254(5) 0.096(14) Uiso 1 1 d G . . . . H8AB_5 H 0.7926 0.9435 0.7241 0.115 Uiso 1 1 calc R U . . . C9A_5 C 0.8674(16) 0.9066(18) 0.7080(4) 0.13(2) Uiso 1 1 d G . . . . H9AA_5 H 0.8582 0.9397 0.6948 0.160 Uiso 1 1 calc R U . . . C10A_5 C 0.9199(14) 0.856(2) 0.7099(5) 0.107(16) Uiso 1 1 d G . . . . H10B_5 H 0.9466 0.8543 0.6980 0.128 Uiso 1 1 calc R U . . . C11A_5 C 0.9335(12) 0.8073(17) 0.7293(6) 0.131(19) Uiso 1 1 d G . . . . H11E_5 H 0.9694 0.7727 0.7306 0.157 Uiso 1 1 calc R U . . . C12A_5 C 0.8945(13) 0.8096(15) 0.7466(4) 0.082(13) Uiso 1 1 d G . . . . C13A_5 C 0.9017(10) 0.7409(13) 0.8203(4) 0.040(8) Uiso 1 1 d G . . . . C14A_5 C 0.9287(12) 0.7015(10) 0.8404(4) 0.070(11) Uiso 1 1 d G . . . . H14H_5 H 0.9233 0.6464 0.8415 0.085 Uiso 1 1 calc R U . . . C15A_5 C 0.9636(12) 0.7429(15) 0.8587(3) 0.106(16) Uiso 1 1 d G . . . . H15H_5 H 0.9820 0.7160 0.8723 0.127 Uiso 1 1 calc R U . . . C16A_5 C 0.9714(11) 0.8236(14) 0.8569(4) 0.069(11) Uiso 1 1 d G . . . . H16H_5 H 0.9952 0.8519 0.8694 0.083 Uiso 1 1 calc R U . . . C17A_5 C 0.9444(11) 0.8629(10) 0.8369(4) 0.055(10) Uiso 1 1 d G . . . . H17B_5 H 0.9498 0.9181 0.8357 0.066 Uiso 1 1 calc R U . . . C18A_5 C 0.9096(11) 0.8216(13) 0.8186(3) 0.088(13) Uiso 1 1 d G . . . . As3_6 As 0.15099(16) 0.2677(2) 0.60890(6) 0.0480(10) Uani 1 1 d . . . . . O1B_6 O 0.1255(10) 0.3238(13) 0.5812(4) 0.051(6) Uiso 1 1 d . . . . . O2B_6 O 0.1454(9) 0.1794(12) 0.5913(4) 0.046(6) Uiso 1 1 d . . . . . O3B_6 O 0.0694(8) 0.2448(10) 0.6157(3) 0.028(5) Uiso 1 1 d . . . . . O4B_6 O 0.1461(10) 0.3603(13) 0.6254(4) 0.055(6) Uiso 1 1 d . . . . . O5B_6 O 0.2344(10) 0.2852(13) 0.6046(4) 0.052(6) Uiso 1 1 d . . . . . O6B_6 O 0.1879(9) 0.2071(12) 0.6352(3) 0.044(5) Uiso 1 1 d . . . . . C1B_6 C 0.1091(11) 0.2734(11) 0.5639(4) 0.069(11) Uiso 1 1 d G . . . . C2B_6 C 0.0850(11) 0.2937(11) 0.5411(4) 0.072(11) Uiso 1 1 d G . . . . H2BA_6 H 0.0769 0.3472 0.5371 0.087 Uiso 1 1 calc R U . . . C3B_6 C 0.0725(11) 0.2357(15) 0.5242(3) 0.065(11) Uiso 1 1 d G . . . . H3BB_6 H 0.0560 0.2496 0.5087 0.077 Uiso 1 1 calc R U . . . C4B_6 C 0.0843(12) 0.1575(13) 0.5301(4) 0.080(12) Uiso 1 1 d G . . . . H4BB_6 H 0.0758 0.1178 0.5186 0.096 Uiso 1 1 calc R U . . . C5B_6 C 0.1085(11) 0.1371(10) 0.5529(4) 0.072(12) Uiso 1 1 d G . . . . H5BA_6 H 0.1165 0.0836 0.5569 0.087 Uiso 1 1 calc R U . . . C6B_6 C 0.1209(10) 0.1951(13) 0.5698(3) 0.033(8) Uiso 1 1 d G . . . . C7B_6 C 0.0576(11) 0.2920(13) 0.6340(4) 0.057(10) Uiso 1 1 d G . . . . C8B_6 C 0.0079(10) 0.2795(12) 0.6470(4) 0.065(11) Uiso 1 1 d G . . . . H8BB_6 H -0.0207 0.2364 0.6435 0.077 Uiso 1 1 calc R U . . . C9B_6 C 0.0000(11) 0.3299(16) 0.6652(4) 0.097(15) Uiso 1 1 d G . . . . H9BA_6 H -0.0340 0.3214 0.6741 0.116 Uiso 1 1 calc R U . . . C10B_6 C 0.0418(13) 0.3930(14) 0.6703(4) 0.078(12) Uiso 1 1 d G . . . . H10C_6 H 0.0364 0.4275 0.6827 0.093 Uiso 1 1 calc R U . . . C11B_6 C 0.0915(11) 0.4055(12) 0.6573(4) 0.081(12) Uiso 1 1 d G . . . . H11F_6 H 0.1201 0.4486 0.6608 0.097 Uiso 1 1 calc R U . . . C12B_6 C 0.0994(10) 0.3550(14) 0.6392(4) 0.062(10) Uiso 1 1 d G . . . . C13B_6 C 0.2757(9) 0.2443(12) 0.6203(3) 0.083(13) Uiso 1 1 d G . . . . C14B_6 C 0.3422(9) 0.2422(11) 0.6205(3) 0.031(7) Uiso 1 1 d G . . . . H14I_6 H 0.3608 0.2675 0.6085 0.037 Uiso 1 1 calc R U . . . C15B_6 C 0.3813(7) 0.2030(13) 0.6382(4) 0.058(10) Uiso 1 1 d G . . . . H15I_6 H 0.4267 0.2016 0.6384 0.069 Uiso 1 1 calc R U . . . C16B_6 C 0.3540(9) 0.1660(13) 0.6557(3) 0.073(12) Uiso 1 1 d G . . . . H16I_6 H 0.3808 0.1392 0.6678 0.088 Uiso 1 1 calc R U . . . C17B_6 C 0.2875(9) 0.1681(12) 0.6555(3) 0.050(9) Uiso 1 1 d G . . . . H17C_6 H 0.2689 0.1428 0.6674 0.060 Uiso 1 1 calc R U . . . C18B_6 C 0.2484(7) 0.2073(12) 0.6377(4) 0.029(7) Uiso 1 1 d G . . . . As4_7 As 0.14502(16) 0.8107(2) 0.56028(7) 0.0493(10) Uani 1 1 d . . . . . O1C_7 O 0.0558(10) 0.7980(13) 0.5550(4) 0.062(7) Uiso 1 1 d . . . . . O2C_7 O 0.1386(10) 0.8703(12) 0.5329(4) 0.050(6) Uiso 1 1 d . . . . . O3C_7 O 0.1606(9) 0.7200(12) 0.5432(4) 0.047(6) Uiso 1 1 d . . . . . O4C_7 O 0.1406(9) 0.7485(12) 0.5851(3) 0.046(6) Uiso 1 1 d . . . . . O5C_7 O 0.1381(11) 0.8933(14) 0.5797(4) 0.066(7) Uiso 1 1 d . . . . . O6C_7 O 0.2339(9) 0.8256(11) 0.5646(3) 0.039(5) Uiso 1 1 d . . . . . C1C_7 C 0.0338(11) 0.8514(13) 0.5370(4) 0.076(12) Uiso 1 1 d G . . . . C2C_7 C -0.0318(10) 0.8657(13) 0.5305(4) 0.064(11) Uiso 1 1 d G . . . . H2CA_7 H -0.0625 0.8406 0.5386 0.077 Uiso 1 1 calc R U . . . C3C_7 C -0.0524(7) 0.9165(13) 0.5123(4) 0.043(8) Uiso 1 1 d G . . . . H3CA_7 H -0.0972 0.9263 0.5078 0.052 Uiso 1 1 calc R U . . . C4C_7 C -0.0075(9) 0.9531(12) 0.5005(3) 0.057(10) Uiso 1 1 d G . . . . H4CA_7 H -0.0217 0.9879 0.4880 0.069 Uiso 1 1 calc R U . . . C5C_7 C 0.0580(8) 0.9389(13) 0.5070(4) 0.059(10) Uiso 1 1 d G . . . . H5CA_7 H 0.0887 0.9639 0.4989 0.070 Uiso 1 1 calc R U . . . C6C_7 C 0.0787(7) 0.8880(14) 0.5253(4) 0.055(10) Uiso 1 1 d G . . . . C7C_7 C 0.1504(10) 0.6577(11) 0.5559(3) 0.034(8) Uiso 1 1 d G . . . . C8C_7 C 0.1517(11) 0.5807(13) 0.5481(3) 0.080(13) Uiso 1 1 d G . . . . H8CA_7 H 0.1559 0.5703 0.5323 0.096 Uiso 1 1 calc R U . . . C9C_7 C 0.1470(11) 0.5189(9) 0.5633(4) 0.051(9) Uiso 1 1 d G . . . . H9CA_7 H 0.1479 0.4663 0.5580 0.062 Uiso 1 1 calc R U . . . C10C_7 C 0.1409(11) 0.5341(11) 0.5864(4) 0.062(10) Uiso 1 1 d G . . . . H10D_7 H 0.1376 0.4918 0.5968 0.074 Uiso 1 1 calc R U . . . C11C_7 C 0.1395(12) 0.6111(14) 0.5942(3) 0.083(13) Uiso 1 1 d G . . . . H11G_7 H 0.1353 0.6215 0.6099 0.100 Uiso 1 1 calc R U . . . C12C_7 C 0.1442(10) 0.6729(10) 0.5789(4) 0.045(9) Uiso 1 1 d G . . . . C13C_7 C 0.1942(9) 0.9303(16) 0.5823(5) 0.069(11) Uiso 1 1 d G . . . . C14C_7 C 0.2024(12) 1.0000(16) 0.5948(5) 0.101(15) Uiso 1 1 d G . . . . H14J_7 H 0.1659 1.0262 0.5992 0.121 Uiso 1 1 calc R U . . . C15C_7 C 0.2638(15) 1.0312(14) 0.6010(5) 0.119(18) Uiso 1 1 d G . . . . H15J_7 H 0.2694 1.0788 0.6096 0.142 Uiso 1 1 calc R U . . . C16C_7 C 0.3172(11) 0.9927(16) 0.5947(5) 0.121(17) Uiso 1 1 d G . . . . H16J_7 H 0.3592 1.0140 0.5989 0.145 Uiso 1 1 calc R U . . . C17C_7 C 0.3090(9) 0.9230(15) 0.5822(4) 0.060(10) Uiso 1 1 d G . . . . H17D_7 H 0.3455 0.8967 0.5779 0.072 Uiso 1 1 calc R U . . . C18C_7 C 0.2475(11) 0.8918(12) 0.5760(4) 0.058(10) Uiso 1 1 d G . . . . As5_8 As 0.36107(15) 0.48016(18) 0.40433(6) 0.0399(8) Uani 1 1 d . . . . . O1D_8 O 0.3165(9) 0.5472(11) 0.3836(3) 0.038(5) Uiso 1 1 d . . . . . O2D_8 O 0.3784(9) 0.4212(12) 0.3803(3) 0.050(6) Uiso 1 1 d . . . . . O3D_8 O 0.2920(8) 0.4193(11) 0.4058(3) 0.036(5) Uiso 1 1 d . . . . . O4D_8 O 0.3367(10) 0.5414(12) 0.4282(4) 0.051(6) Uiso 1 1 d . . . . . O5D_8 O 0.4127(9) 0.4117(12) 0.4234(3) 0.049(6) Uiso 1 1 d . . . . . O6D_8 O 0.4338(9) 0.5449(11) 0.4047(3) 0.041(5) Uiso 1 1 d . . . . . C1D_8 C 0.3149(10) 0.5167(11) 0.3625(3) 0.028(7) Uiso 1 1 d G . . . . C2D_8 C 0.2795(10) 0.5512(11) 0.3430(4) 0.073(12) Uiso 1 1 d G . . . . H2DA_8 H 0.2570 0.5990 0.3445 0.088 Uiso 1 1 calc R U . . . C3D_8 C 0.2770(12) 0.5158(15) 0.3214(3) 0.098(15) Uiso 1 1 d G . . . . H3DA_8 H 0.2528 0.5394 0.3080 0.118 Uiso 1 1 calc R U . . . C4D_8 C 0.3099(12) 0.4459(15) 0.3192(3) 0.084(12) Uiso 1 1 d G . . . . H4DA_8 H 0.3082 0.4218 0.3044 0.101 Uiso 1 1 calc R U . . . C5D_8 C 0.3452(10) 0.4115(11) 0.3387(4) 0.058(10) Uiso 1 1 d G . . . . H5DA_8 H 0.3677 0.3637 0.3372 0.069 Uiso 1 1 calc R U . . . C6D_8 C 0.3477(9) 0.4469(12) 0.3604(3) 0.042(8) Uiso 1 1 d G . . . . C7D_8 C 0.2594(10) 0.4433(13) 0.4226(3) 0.036(7) Uiso 1 1 d G . . . . C8D_8 C 0.2035(11) 0.4089(14) 0.4282(5) 0.111(16) Uiso 1 1 d G . . . . H8DA_8 H 0.1834 0.3673 0.4190 0.133 Uiso 1 1 calc R U . . . C9D_8 C 0.1772(11) 0.4353(18) 0.4474(5) 0.109(16) Uiso 1 1 d G . . . . H9DA_8 H 0.1390 0.4118 0.4513 0.131 Uiso 1 1 calc R U . . . C10D_8 C 0.2067(14) 0.4962(19) 0.4609(4) 0.117(17) Uiso 1 1 d G . . . . H10E_8 H 0.1887 0.5142 0.4741 0.141 Uiso 1 1 calc R U . . . C11D_8 C 0.2625(13) 0.5306(14) 0.4553(4) 0.116(17) Uiso 1 1 d G . . . . H11H_8 H 0.2827 0.5722 0.4645 0.139 Uiso 1 1 calc R U . . . C12D_8 C 0.2889(9) 0.5041(12) 0.4361(4) 0.037(8) Uiso 1 1 d G . . . . C13D_8 C 0.4673(8) 0.4389(12) 0.4315(4) 0.031(7) Uiso 1 1 d G . . . . C14D_8 C 0.5122(12) 0.4065(12) 0.4488(4) 0.103(15) Uiso 1 1 d G . . . . H14K_8 H 0.5042 0.3567 0.4552 0.123 Uiso 1 1 calc R U . . . C15D_8 C 0.5688(10) 0.4468(16) 0.4569(4) 0.094(14) Uiso 1 1 d G . . . . H15K_8 H 0.5996 0.4246 0.4688 0.113 Uiso 1 1 calc R U . . . C16D_8 C 0.5805(9) 0.5196(15) 0.4475(4) 0.079(12) Uiso 1 1 d G . . . . H16K_8 H 0.6192 0.5472 0.4530 0.095 Uiso 1 1 calc R U . . . C17D_8 C 0.5356(11) 0.5520(11) 0.4301(4) 0.083(13) Uiso 1 1 d G . . . . H17E_8 H 0.5436 0.6018 0.4238 0.100 Uiso 1 1 calc R U . . . C18D_8 C 0.4790(10) 0.5117(12) 0.4221(3) 0.050(9) Uiso 1 1 d G . . . . As6_9 As 0.19946(16) 0.84383(19) 0.24020(6) 0.0432(9) Uani 1 1 d . . . . . O1E_9 O 0.2262(9) 0.8912(11) 0.2685(3) 0.037(5) Uiso 1 1 d . . . . . O2E_9 O 0.2848(8) 0.8434(10) 0.2347(3) 0.030(5) Uiso 1 1 d . . . . . O3E_9 O 0.1861(9) 0.9407(12) 0.2256(3) 0.041(5) Uiso 1 1 d . . . . . O4E_9 O 0.1157(10) 0.8454(13) 0.2452(4) 0.053(6) Uiso 1 1 d . . . . . O5E_9 O 0.1735(9) 0.7962(12) 0.2125(3) 0.045(6) Uiso 1 1 d . . . . . O6E_9 O 0.2089(9) 0.7464(12) 0.2557(4) 0.047(6) Uiso 1 1 d . . . . . C1E_9 C 0.2863(7) 0.9203(13) 0.2687(4) 0.054(9) Uiso 1 1 d G . . . . C2E_9 C 0.3181(9) 0.9672(13) 0.2863(3) 0.047(9) Uiso 1 1 d G . . . . H2EA_9 H 0.2969 0.9825 0.2990 0.056 Uiso 1 1 calc R U . . . C3E_9 C 0.3810(9) 0.9918(12) 0.2854(3) 0.070(11) Uiso 1 1 d G . . . . H3EA_9 H 0.4028 1.0238 0.2975 0.084 Uiso 1 1 calc R U . . . C4E_9 C 0.4121(7) 0.9694(13) 0.2669(4) 0.053(9) Uiso 1 1 d G . . . . H4EA_9 H 0.4551 0.9861 0.2663 0.064 Uiso 1 1 calc R U . . . C5E_9 C 0.3802(9) 0.9225(12) 0.2493(3) 0.046(9) Uiso 1 1 d G . . . . H5EA_9 H 0.4014 0.9072 0.2367 0.056 Uiso 1 1 calc R U . . . C6E_9 C 0.3173(9) 0.8979(12) 0.2502(3) 0.053(9) Uiso 1 1 d G . . . . C7E_9 C 0.1328(8) 0.9707(12) 0.2308(4) 0.040(8) Uiso 1 1 d G . . . . C8E_9 C 0.1126(9) 1.0467(11) 0.2249(4) 0.051(9) Uiso 1 1 d G . . . . H8EA_9 H 0.1395 1.0806 0.2175 0.061 Uiso 1 1 calc R U . . . C9E_9 C 0.0531(10) 1.0731(10) 0.2296(4) 0.076(12) Uiso 1 1 d G . . . . H9EA_9 H 0.0393 1.1250 0.2256 0.091 Uiso 1 1 calc R U . . . C10E_9 C 0.0138(8) 1.0235(13) 0.2404(4) 0.061(10) Uiso 1 1 d G . . . . H10F_9 H -0.0268 1.0416 0.2437 0.073 Uiso 1 1 calc R U . . . C11E_9 C 0.0341(9) 0.9476(12) 0.2464(4) 0.060(10) Uiso 1 1 d G . . . . H11I_9 H 0.0072 0.9137 0.2537 0.073 Uiso 1 1 calc R U . . . C12E_9 C 0.0935(10) 0.9212(10) 0.2416(4) 0.051(9) Uiso 1 1 d G . . . . C13E_9 C 0.1659(12) 0.7173(10) 0.2166(4) 0.060(10) Uiso 1 1 d G . . . . C14E_9 C 0.1456(12) 0.6626(14) 0.1994(3) 0.099(15) Uiso 1 1 d G . . . . H14L_9 H 0.1364 0.6787 0.1836 0.119 Uiso 1 1 calc R U . . . C15E_9 C 0.1390(11) 0.5842(12) 0.2052(3) 0.050(9) Uiso 1 1 d G . . . . H15L_9 H 0.1251 0.5467 0.1934 0.060 Uiso 1 1 calc R U . . . C16E_9 C 0.1525(10) 0.5606(9) 0.2283(4) 0.051(9) Uiso 1 1 d G . . . . H16L_9 H 0.1480 0.5070 0.2323 0.061 Uiso 1 1 calc R U . . . C17E_9 C 0.1728(10) 0.6154(12) 0.2455(3) 0.041(8) Uiso 1 1 d G . . . . H17F_9 H 0.1821 0.5992 0.2613 0.049 Uiso 1 1 calc R U . . . C18E_9 C 0.1795(10) 0.6937(10) 0.2397(3) 0.045(9) Uiso 1 1 d G . . . . As7_10 As 0.32515(16) 0.45081(18) 0.75132(7) 0.0495(10) Uani 1 1 d . . . . . O1F_10 O 0.3992(9) 0.5028(12) 0.7537(3) 0.045(6) Uiso 1 1 d . . . . . O2F_10 O 0.3680(9) 0.3793(11) 0.7726(3) 0.041(5) Uiso 1 1 d . . . . . O3F_10 O 0.3432(10) 0.3916(12) 0.7274(4) 0.047(6) Uiso 1 1 d . . . . . O4F_10 O 0.2925(9) 0.5212(12) 0.7286(3) 0.046(6) Uiso 1 1 d . . . . . O5F_10 O 0.2466(10) 0.4013(12) 0.7508(4) 0.052(6) Uiso 1 1 d . . . . . O6F_10 O 0.3039(9) 0.5172(12) 0.7742(3) 0.047(6) Uiso 1 1 d . . . . . C1F_10 C 0.4444(8) 0.4752(10) 0.7703(3) 0.034(7) Uiso 1 1 d G . . . . C2F_10 C 0.5035(9) 0.5084(9) 0.7793(3) 0.047(9) Uiso 1 1 d G . . . . H2FA_10 H 0.5167 0.5563 0.7731 0.057 Uiso 1 1 calc R U . . . C3F_10 C 0.5432(7) 0.4715(12) 0.7974(3) 0.050(9) Uiso 1 1 d G . . . . H3FA_10 H 0.5836 0.4942 0.8035 0.060 Uiso 1 1 calc R U . . . C4F_10 C 0.5239(9) 0.4014(12) 0.8064(3) 0.085(13) Uiso 1 1 d G . . . . H4FA_10 H 0.5511 0.3762 0.8188 0.102 Uiso 1 1 calc R U . . . C5F_10 C 0.4648(9) 0.3682(9) 0.7975(3) 0.046(9) Uiso 1 1 d G . . . . H5FA_10 H 0.4516 0.3203 0.8037 0.055 Uiso 1 1 calc R U . . . C6F_10 C 0.4250(7) 0.4051(10) 0.7794(3) 0.027(7) Uiso 1 1 d G . . . . C7F_10 C 0.3129(10) 0.4139(12) 0.7057(3) 0.058(10) Uiso 1 1 d G . . . . C8F_10 C 0.3061(10) 0.3740(9) 0.6846(4) 0.062(11) Uiso 1 1 d G . . . . H8FA_10 H 0.3226 0.3223 0.6839 0.075 Uiso 1 1 calc R U . . . C9F_10 C 0.2750(10) 0.4098(12) 0.6645(3) 0.044(8) Uiso 1 1 d G . . . . H9FA_10 H 0.2704 0.3825 0.6501 0.053 Uiso 1 1 calc R U . . . C10F_10 C 0.2508(9) 0.4855(12) 0.6655(3) 0.050(9) Uiso 1 1 d G . . . . H10G_10 H 0.2296 0.5100 0.6518 0.060 Uiso 1 1 calc R U . . . C11F_10 C 0.2577(10) 0.5254(10) 0.6866(4) 0.058(10) Uiso 1 1 d G . . . . H11J_10 H 0.2411 0.5771 0.6873 0.070 Uiso 1 1 calc R U . . . C12F_10 C 0.2887(10) 0.4896(12) 0.7067(3) 0.042(8) Uiso 1 1 d G . . . . C13F_10 C 0.2167(11) 0.4270(14) 0.7673(4) 0.071(11) Uiso 1 1 d G . . . . C14F_10 C 0.1575(12) 0.3996(13) 0.7721(4) 0.081(12) Uiso 1 1 d G . . . . H14M_10 H 0.1370 0.3568 0.7634 0.097 Uiso 1 1 calc R U . . . C15F_10 C 0.1282(9) 0.4346(16) 0.7894(5) 0.127(18) Uiso 1 1 d G . . . . H15M_10 H 0.0877 0.4159 0.7926 0.153 Uiso 1 1 calc R U . . . C16F_10 C 0.1582(11) 0.4972(15) 0.8020(4) 0.069(11) Uiso 1 1 d G . . . . H16M_10 H 0.1382 0.5211 0.8139 0.083 Uiso 1 1 calc R U . . . C17F_10 C 0.2175(11) 0.5246(12) 0.7973(4) 0.065(11) Uiso 1 1 d G . . . . H17G_10 H 0.2380 0.5673 0.8060 0.078 Uiso 1 1 calc R U . . . C18F_10 C 0.2467(8) 0.4895(13) 0.7800(4) 0.041(8) Uiso 1 1 d G . . . . As8_11 As 0.90257(16) 0.4938(2) 0.08064(6) 0.0544(10) Uani 1 1 d . . . . . O1G_11 O 0.8881(8) 0.5421(10) 0.1061(3) 0.030(5) Uiso 1 1 d . . . . . O2G_11 O 0.9846(10) 0.4728(14) 0.0940(4) 0.062(6) Uiso 1 1 d . . . . . O3G_11 O 0.9320(10) 0.5838(13) 0.0669(4) 0.058(6) Uiso 1 1 d . . . . . O4G_11 O 0.8182(10) 0.5195(13) 0.0689(4) 0.054(6) Uiso 1 1 d . . . . . O5G_11 O 0.8696(10) 0.4025(12) 0.0925(4) 0.051(6) Uiso 1 1 d . . . . . O6G_11 O 0.9219(12) 0.4391(17) 0.0555(4) 0.086(8) Uiso 1 1 d . . . . . C1G_11 C 0.9436(8) 0.5583(13) 0.1207(4) 0.038(8) Uiso 1 1 d G . . . . C2G_11 C 0.9504(10) 0.6078(13) 0.1399(4) 0.057(10) Uiso 1 1 d G . . . . H2GA_11 H 0.9137 0.6335 0.1442 0.069 Uiso 1 1 calc R U . . . C3G_11 C 1.0110(13) 0.6198(15) 0.1528(4) 0.115(17) Uiso 1 1 d G . . . . H3GA_11 H 1.0157 0.6537 0.1659 0.138 Uiso 1 1 calc R U . . . C4G_11 C 1.0648(9) 0.5823(17) 0.1465(4) 0.113(17) Uiso 1 1 d G . . . . H4GA_11 H 1.1062 0.5905 0.1553 0.136 Uiso 1 1 calc R U . . . C5G_11 C 1.0579(9) 0.5328(15) 0.1273(4) 0.061(10) Uiso 1 1 d G . . . . H5GA_11 H 1.0947 0.5071 0.1230 0.073 Uiso 1 1 calc R U . . . C6G_11 C 0.9973(11) 0.5208(13) 0.1144(4) 0.069(11) Uiso 1 1 d G . . . . C7G_11 C 0.8801(9) 0.6328(14) 0.0607(4) 0.063(11) Uiso 1 1 d G . . . . C8G_11 C 0.8848(9) 0.7097(14) 0.0532(4) 0.098(15) Uiso 1 1 d G . . . . H8GA_11 H 0.9258 0.7310 0.0515 0.118 Uiso 1 1 calc R U . . . C9G_11 C 0.8296(11) 0.7554(11) 0.0481(4) 0.063(10) Uiso 1 1 d G . . . . H9GA_11 H 0.8328 0.8080 0.0430 0.075 Uiso 1 1 calc R U . . . C10G_11 C 0.7696(9) 0.7242(12) 0.0505(4) 0.061(10) Uiso 1 1 d G . . . . H10H_11 H 0.7318 0.7555 0.0471 0.074 Uiso 1 1 calc R U . . . C11G_11 C 0.7648(8) 0.6473(13) 0.0581(4) 0.054(9) Uiso 1 1 d G . . . . H11K_11 H 0.7238 0.6260 0.0597 0.064 Uiso 1 1 calc R U . . . C12G_11 C 0.8201(11) 0.6016(10) 0.0632(4) 0.053(9) Uiso 1 1 d G . . . . C13G_11 C 0.8866(15) 0.3399(19) 0.0806(6) 0.096(14) Uiso 1 1 d G . . . . C14G_11 C 0.8861(16) 0.264(2) 0.0891(5) 0.104(15) Uiso 1 1 d G . . . . H14N_11 H 0.8678 0.2532 0.1028 0.125 Uiso 1 1 calc R U . . . C15G_11 C 0.912(2) 0.2029(17) 0.0776(8) 0.31(5) Uiso 1 1 d G . . . . H15N_11 H 0.9121 0.1508 0.0834 0.367 Uiso 1 1 calc R U . . . C16G_11 C 0.939(2) 0.218(2) 0.0576(8) 0.16(2) Uiso 1 1 d G . . . . H16N_11 H 0.9571 0.1768 0.0497 0.196 Uiso 1 1 calc R U . . . C17G_11 C 0.9397(17) 0.295(3) 0.0491(5) 0.20(3) Uiso 1 1 d G . . . . H17H_11 H 0.9580 0.3051 0.0354 0.239 Uiso 1 1 calc R U . . . C18G_11 C 0.9134(17) 0.355(2) 0.0606(6) 0.100(15) Uiso 1 1 d G . . . . As9_12 As 0.27720(17) 0.4320(2) 0.04871(10) 0.0830(16) Uani 1 1 d . . . . . O1H_12 O 0.3366(12) 0.3556(15) 0.0618(4) 0.078(8) Uiso 1 1 d . . . . . O2H_12 O 0.3456(8) 0.4935(10) 0.0496(3) 0.026(4) Uiso 1 1 d . . . . . O3H_12 O 0.2246(10) 0.5072(12) 0.0327(4) 0.050(6) Uiso 1 1 d . . . . . O4H_12 O 0.2884(12) 0.3939(15) 0.0180(4) 0.074(8) Uiso 1 1 d . . . . . O5H_12 O 0.2110(13) 0.3584(17) 0.0450(5) 0.090(9) Uiso 1 1 d . . . . . O6H_12 O 0.2665(13) 0.4582(17) 0.0726(5) 0.091(9) Uiso 1 1 d . . . . . C1H_12 C 0.3933(8) 0.3883(13) 0.0684(4) 0.048(9) Uiso 1 1 d G . . . . C2H_12 C 0.4449(11) 0.3483(10) 0.0810(4) 0.114(17) Uiso 1 1 d G . . . . H2HA_12 H 0.4400 0.2951 0.0853 0.137 Uiso 1 1 calc R U . . . C3H_12 C 0.5039(9) 0.3860(12) 0.0871(4) 0.050(9) Uiso 1 1 d G . . . . H3HA_12 H 0.5391 0.3586 0.0956 0.060 Uiso 1 1 calc R U . . . C4H_12 C 0.5111(8) 0.4637(12) 0.0807(4) 0.055(10) Uiso 1 1 d G . . . . H4HA_12 H 0.5514 0.4895 0.0849 0.066 Uiso 1 1 calc R U . . . C5H_12 C 0.4595(10) 0.5038(10) 0.0682(4) 0.062(10) Uiso 1 1 d G . . . . H5HA_12 H 0.4645 0.5569 0.0638 0.074 Uiso 1 1 calc R U . . . C6H_12 C 0.4006(8) 0.4661(13) 0.0621(4) 0.058(10) Uiso 1 1 d G . . . . C7H_12 C 0.2136(12) 0.4852(16) 0.0098(3) 0.104(15) Uiso 1 1 d G . . . . C8H_12 C 0.1722(11) 0.5326(13) -0.0051(4) 0.064(11) Uiso 1 1 d G . . . . H8HA_12 H 0.1465 0.5709 0.0011 0.076 Uiso 1 1 calc R U . . . C9H_12 C 0.1685(11) 0.5239(13) -0.0290(4) 0.057(10) Uiso 1 1 d G . . . . H9HA_12 H 0.1402 0.5563 -0.0392 0.069 Uiso 1 1 calc R U . . . C10H_12 C 0.2061(13) 0.4677(16) -0.0380(3) 0.103(15) Uiso 1 1 d G . . . . H10I_12 H 0.2036 0.4618 -0.0544 0.123 Uiso 1 1 calc R U . . . C11H_12 C 0.2475(11) 0.4203(13) -0.0231(5) 0.088(13) Uiso 1 1 d G . . . . H11L_12 H 0.2732 0.3819 -0.0293 0.106 Uiso 1 1 calc R U . . . C12H_12 C 0.2512(11) 0.4290(14) 0.0008(4) 0.056(9) Uiso 1 1 d G . . . . C13H_12 C 0.1947(18) 0.376(2) 0.0664(6) 0.097(15) Uiso 1 1 d G . . . . C14H_12 C 0.1378(18) 0.336(2) 0.0683(6) 0.15(2) Uiso 1 1 d G . . . . H14O_12 H 0.1163 0.3075 0.0554 0.186 Uiso 1 1 calc R U . . . C15H_12 C 0.1125(15) 0.337(2) 0.0891(8) 0.14(2) Uiso 1 1 d G . . . . H15O_12 H 0.0736 0.3101 0.0903 0.170 Uiso 1 1 calc R U . . . C16H_12 C 0.144(2) 0.379(2) 0.1080(6) 0.126(19) Uiso 1 1 d G . . . . H16O_12 H 0.1266 0.3801 0.1222 0.151 Uiso 1 1 calc R U . . . C17H_12 C 0.201(2) 0.419(2) 0.1061(6) 0.30(5) Uiso 1 1 d G . . . . H17I_12 H 0.2223 0.4475 0.1190 0.356 Uiso 1 1 calc R U . . . C18H_12 C 0.2262(15) 0.418(2) 0.0853(8) 0.119(17) Uiso 1 1 d G . . . . O1W O 0.0292(7) 0.2251(9) 0.7451(3) 0.013(4) Uiso 1 1 d . . . . . O2W O 0.0713(7) 0.2564(9) 0.4076(3) 0.014(4) Uiso 1 1 d . . . . . O3W O 0.0608(7) 0.2033(9) 0.7933(3) 0.019(4) Uiso 1 1 d . . . . . O4W O 0.0999(7) 0.9353(10) 0.1483(3) 0.022(4) Uiso 1 1 d . . . . . O5W O 0.3854(7) 0.7299(8) 0.5299(2) 0.008(4) Uiso 1 1 d . . . . . O6W O 0.4443(7) 0.1858(10) 0.3108(3) 0.021(4) Uiso 1 1 d . . . . . O7W O 0.0200(8) 0.8435(10) 0.1751(3) 0.027(4) Uiso 1 1 d . . . . . O8W O -0.0357(9) 0.2551(11) 0.3696(3) 0.038(5) Uiso 1 1 d . . . . . O9W O 0.1318(8) 0.8160(11) 0.4693(3) 0.034(5) Uiso 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 Cu1_1 0.042(2) 0.021(2) 0.044(2) -0.0093(19) 0.0131(18) -0.0034(18) Cu2_1 0.041(2) 0.018(2) 0.048(2) -0.0027(18) 0.0090(18) 0.0028(16) Cu3_1 0.055(2) 0.018(2) 0.051(3) 0.0018(19) 0.0157(19) 0.0091(18) Cu4_2 0.030(2) 0.0128(19) 0.062(3) -0.0048(19) 0.0083(18) -0.0015(17) Cu5_2 0.042(2) 0.021(2) 0.043(2) 0.0024(19) 0.0129(18) -0.0059(18) Cu6_2 0.040(2) 0.0128(19) 0.048(2) -0.0026(18) 0.0174(17) -0.0021(17) Cu7_3 0.043(2) 0.022(2) 0.050(2) -0.0023(19) 0.0145(18) 0.0019(18) Cu8_3 0.045(2) 0.020(2) 0.057(3) 0.004(2) 0.0162(19) 0.0052(18) Cu9_3 0.046(2) 0.052(3) 0.073(3) 0.006(2) 0.001(2) 0.034(2) As1_4 0.056(2) 0.024(2) 0.065(3) -0.0029(18) 0.0184(19) 0.0051(16) As2_5 0.047(2) 0.025(2) 0.090(3) -0.0117(19) 0.025(2) -0.0121(17) As3_6 0.045(2) 0.042(2) 0.059(2) 0.0157(19) 0.0163(18) 0.0133(17) As4_7 0.044(2) 0.041(2) 0.065(3) 0.0036(19) 0.0164(18) 0.0049(17) As5_8 0.057(2) 0.0054(16) 0.057(2) -0.0060(16) 0.0079(17) -0.0023(16) As6_9 0.048(2) 0.0246(19) 0.058(2) 0.0057(17) 0.0110(18) -0.0052(16) As7_10 0.057(2) 0.0106(18) 0.084(3) 0.0000(18) 0.0212(19) 0.0039(16) As8_11 0.048(2) 0.055(3) 0.061(2) 0.011(2) 0.0089(18) 0.0080(19) As9_12 0.041(2) 0.015(2) 0.199(5) 0.018(3) 0.035(3) 0.0071(17) _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 Cu1_1 N1_1 2.000(13) . ? Cu1_1 N11_1 2.003(13) . ? Cu1_1 N12_1 2.029(12) . ? Cu1_1 N2_1 2.058(13) . ? Cu2_1 N3_1 2.006(12) . ? Cu2_1 N5_1 2.003(13) . ? Cu2_1 N4_1 2.007(13) . ? Cu2_1 N6_1 2.069(15) . ? Cu3_1 N8_1 1.961(19) . ? Cu3_1 N7_1 1.992(13) . ? Cu3_1 N9_1 2.040(17) . ? Cu3_1 N10_1 2.057(15) . ? N1_1 C2_1 1.3900 . ? N1_1 C6_1 1.3900 . ? C2_1 C3_1 1.3900 . ? C2_1 C1_1 1.52(3) . ? C3_1 C4_1 1.3900 . ? C4_1 C5_1 1.3900 . ? C5_1 C6_1 1.3900 . ? C5_1 C7_1 1.40(4) . ? C6_1 C10_1 1.319(17) . ? N2_1 C10_1 1.3900 . ? N2_1 C13_1 1.3900 . ? C10_1 C9_1 1.3900 . ? C9_1 C11_1 1.3900 . ? C9_1 C8_1 1.42(4) . ? C11_1 C12_1 1.3900 . ? C12_1 C13_1 1.3900 . ? C13_1 C14_1 1.44(3) . ? N3_1 C17_1 1.3900 . ? N3_1 C21_1 1.3900 . ? C17_1 C18_1 1.3900 . ? C17_1 C16_1 1.47(3) . ? C18_1 C19_1 1.3900 . ? C19_1 C20_1 1.3900 . ? C20_1 C21_1 1.3900 . ? C20_1 C22_1 1.49(3) . ? C21_1 C25_1 1.345(17) . ? N4_1 C25_1 1.3900 . ? N4_1 C28_1 1.3900 . ? C25_1 C24_1 1.3900 . ? C24_1 C26_1 1.3900 . ? C24_1 C23_1 1.47(4) . ? C26_1 C27_1 1.3900 . ? C27_1 C28_1 1.3900 . ? C28_1 C29_1 1.46(4) . ? N5_1 C31_1 1.3900 . ? N5_1 C35_1 1.3900 . ? C31_1 C32_1 1.3900 . ? C31_1 C30_1 1.53(4) . ? C32_1 C33_1 1.3900 . ? C33_1 C34_1 1.3900 . ? C34_1 C35_1 1.3900 . ? C34_1 C36_1 1.391(7) . ? C35_1 C39_1 1.335(16) . ? N6_1 C39_1 1.3900 . ? N6_1 C42_1 1.3900 . ? C39_1 C38_1 1.3900 . ? C38_1 C40_1 1.3900 . ? C38_1 C37_1 1.391(7) . ? C40_1 C41_1 1.3900 . ? C41_1 C42_1 1.3900 . ? C42_1 C43_1 1.55(3) . ? N7_1 C46_1 1.3900 . ? N7_1 C50_1 1.3900 . ? C46_1 C47_1 1.3900 . ? C46_1 C45_1 1.46(3) . ? C47_1 C48_1 1.3900 . ? C48_1 C49_1 1.3900 . ? C49_1 C50_1 1.3900 . ? C49_1 C51_1 1.391(7) . ? C50_1 C54_1 1.325(19) . ? N8_1 C54_1 1.3900 . ? N8_1 C57_1 1.3900 . ? C54_1 C53_1 1.3900 . ? C53_1 C52_1 1.388(7) . ? C53_1 C55_1 1.3900 . ? C55_1 C56_1 1.3900 . ? C56_1 C57_1 1.3900 . ? C57_1 C58_1 1.53(4) . ? N9_1 C60_1 1.3900 . ? N9_1 C64_1 1.3900 . ? C60_1 C61_1 1.3900 . ? C60_1 C59_1 1.54(4) . ? C61_1 C62_1 1.3900 . ? C62_1 C63_1 1.3900 . ? C63_1 C64_1 1.3900 . ? C63_1 C65_1 1.57(4) . ? C64_1 C68_1 1.42(2) . ? N10_1 C68_1 1.3900 . ? N10_1 C71_1 1.3900 . ? C68_1 C67_1 1.3900 . ? C67_1 C69_1 1.3900 . ? C67_1 C66_1 1.43(3) . ? C69_1 C70_1 1.3900 . ? C70_1 C71_1 1.3900 . ? C71_1 C72_1 1.47(3) . ? N11_1 C75_1 1.3900 . ? N11_1 C79_1 1.3900 . ? C75_1 C76_1 1.3900 . ? C75_1 C74_1 1.51(3) . ? C76_1 C77_1 1.3900 . ? C77_1 C78_1 1.3900 . ? C78_1 C79_1 1.3900 . ? C78_1 C80_1 1.62(4) . ? C79_1 C83_1 1.361(17) . ? N12_1 C83_1 1.3900 . ? N12_1 C86_1 1.3900 . ? C83_1 C82_1 1.3900 . ? C82_1 C84_1 1.3900 . ? C82_1 C81_1 1.41(3) . ? C84_1 C85_1 1.3900 . ? C85_1 C86_1 1.3900 . ? C86_1 C87_1 1.45(3) . ? C7_1 C8_1 1.49(4) . ? C14_1 C15_1 1.62(4) . ? C15_1 C16_1 1.54(4) . ? C22_1 C23_1 1.24(4) . ? C37_1 C36_1 1.389(7) . ? C43_1 C44_1 1.52(5) . ? C44_1 C45_1 1.49(5) . ? C51_1 C52_1 1.386(7) . ? C65_1 C66_1 1.31(4) . ? C72_1 C73_1 1.53(4) . ? C73_1 C74_1 1.46(4) . ? C80_1 C81_1 1.31(4) . ? Cu4_2 N12A_2 2.038(12) . ? Cu4_2 N1A_2 2.036(14) . ? Cu4_2 N2A_2 2.046(14) . ? Cu4_2 N11A_2 2.075(12) . ? Cu5_2 N5A_2 2.006(14) . ? Cu5_2 N4A_2 2.010(12) . ? Cu5_2 N3A_2 2.050(12) . ? Cu5_2 N6A_2 2.061(13) . ? Cu6_2 N8A_2 1.972(12) . ? Cu6_2 N9A_2 2.002(14) . ? Cu6_2 N7A_2 2.050(13) . ? Cu6_2 N10A_2 2.071(12) . ? N1A_2 C2A_2 1.3900 . ? N1A_2 C6A_2 1.3900 . ? C2A_2 C3A_2 1.3900 . ? C2A_2 C1A_2 1.54(4) . ? C3A_2 C4A_2 1.3900 . ? C4A_2 C5A_2 1.3900 . ? C5A_2 C6A_2 1.3900 . ? C5A_2 C7A_2 1.46(4) . ? C6A_2 C10A_2 1.373(19) . ? N2A_2 C10A_2 1.3900 . ? N2A_2 C13A_2 1.3900 . ? C10A_2 C9A_2 1.3900 . ? C9A_2 C11A_2 1.3900 . ? C9A_2 C8A_2 1.50(4) . ? C11A_2 C12A_2 1.3900 . ? C12A_2 C13A_2 1.3900 . ? C13A_2 C14A_2 1.38(3) . ? N3A_2 C17A_2 1.3900 . ? N3A_2 C21A_2 1.3900 . ? C17A_2 C18A_2 1.3900 . ? C17A_2 C16A_2 1.54(3) . ? C18A_2 C19A_2 1.3900 . ? C19A_2 C20A_2 1.3900 . ? C20A_2 C22A_2 1.390(7) . ? C20A_2 C21A_2 1.3900 . ? C21A_2 C25A_2 1.324(15) . ? N4A_2 C25A_2 1.3900 . ? N4A_2 C28A_2 1.3900 . ? C25A_2 C24A_2 1.3900 . ? C24A_2 C26A_2 1.3900 . ? C24A_2 C23A_2 1.394(7) . ? C26A_2 C27A_2 1.3900 . ? C27A_2 C28A_2 1.3900 . ? C28A_2 C29A_2 1.54(3) . ? N5A_2 C31A_2 1.3900 . ? N5A_2 C35A_2 1.3900 . ? C31A_2 C30A_2 1.37(4) . ? C31A_2 C32A_2 1.3900 . ? C32A_2 C33A_2 1.3900 . ? C33A_2 C34A_2 1.3900 . ? C34A_2 C35A_2 1.3900 . ? C34A_2 C36A_2 1.45(3) . ? C35A_2 C39A_2 1.328(19) . ? N6A_2 C39A_2 1.3900 . ? N6A_2 C42A_2 1.3900 . ? C39A_2 C38A_2 1.3900 . ? C38A_2 C40A_2 1.3900 . ? C38A_2 C37A_2 1.49(3) . ? C40A_2 C41A_2 1.3900 . ? C41A_2 C42A_2 1.3900 . ? C42A_2 C43A_2 1.58(3) . ? N7A_2 C46A_2 1.3900 . ? N7A_2 C50A_2 1.3900 . ? C46A_2 C47A_2 1.3900 . ? C46A_2 C45A_2 1.45(3) . ? C47A_2 C48A_2 1.3900 . ? C48A_2 C49A_2 1.3900 . ? C49A_2 C50A_2 1.3900 . ? C49A_2 C51A_2 1.49(3) . ? C50A_2 C54A_2 1.308(16) . ? N8A_2 C54A_2 1.3900 . ? N8A_2 C57A_2 1.3900 . ? C54A_2 C53A_2 1.3900 . ? C53A_2 C55A_2 1.3900 . ? C53A_2 C52A_2 1.46(3) . ? C55A_2 C56A_2 1.3900 . ? C56A_2 C57A_2 1.3900 . ? C57A_2 C58A_2 1.51(3) . ? N9A_2 C60A_2 1.3900 . ? N9A_2 C64A_2 1.3900 . ? C60A_2 C61A_2 1.3900 . ? C60A_2 C59A_2 1.47(3) . ? C61A_2 C62A_2 1.3900 . ? C62A_2 C63A_2 1.3900 . ? C63A_2 C64A_2 1.3900 . ? C63A_2 C65A_2 1.43(3) . ? C64A_2 C68A_2 1.336(17) . ? N10A_2 C68A_2 1.3900 . ? N10A_2 C71A_2 1.3900 . ? C68A_2 C67A_2 1.3900 . ? C67A_2 C69A_2 1.3900 . ? C67A_2 C66A_2 1.46(3) . ? C69A_2 C70A_2 1.3900 . ? C70A_2 C71A_2 1.3900 . ? C71A_2 C72A_2 1.41(3) . ? N11A_2 C75A_2 1.3900 . ? N11A_2 C79A_2 1.3900 . ? C75A_2 C76A_2 1.3900 . ? C75A_2 C74A_2 1.43(3) . ? C76A_2 C77A_2 1.3900 . ? C77A_2 C78A_2 1.3900 . ? C78A_2 C79A_2 1.3900 . ? C78A_2 C80A_2 1.41(4) . ? C79A_2 C83A_2 1.385(16) . ? N12A_2 C83A_2 1.3900 . ? N12A_2 C86A_2 1.3900 . ? C83A_2 C82A_2 1.3900 . ? C82A_2 C84A_2 1.3900 . ? C82A_2 C81A_2 1.53(4) . ? C84A_2 C85A_2 1.3900 . ? C85A_2 C86A_2 1.3900 . ? C86A_2 C87A_2 1.50(3) . ? C7A_2 C8A_2 1.21(4) . ? C14A_2 C15A_2 1.59(4) . ? C15A_2 C16A_2 1.43(4) . ? C22A_2 C23A_2 1.391(7) . ? C36A_2 C37A_2 1.34(4) . ? C43A_2 C44A_2 1.60(4) . ? C44A_2 C45A_2 1.46(4) . ? C51A_2 C52A_2 1.27(3) . ? C65A_2 C66A_2 1.31(4) . ? C72A_2 C73A_2 1.54(4) . ? C73A_2 C74A_2 1.62(4) . ? C80A_2 C81A_2 1.32(4) . ? Cu7_3 N12B_3 2.038(12) . ? Cu7_3 N2B_3 2.054(14) . ? Cu7_3 N11B_3 2.081(13) . ? Cu7_3 N1B_3 2.080(13) . ? Cu8_3 N5B_3 2.001(13) . ? Cu8_3 N4B_3 2.008(14) . ? Cu8_3 N3B_3 2.034(13) . ? Cu8_3 N6B_3 2.067(15) . ? Cu9_3 N8B_3 2.021(17) . ? Cu9_3 N9B_3 2.018(18) . ? Cu9_3 N10B_3 2.045(16) . ? Cu9_3 N7B_3 2.061(14) . ? N1B_3 C2B_3 1.3900 . ? N1B_3 C6B_3 1.3900 . ? C2B_3 C3B_3 1.3900 . ? C2B_3 C1B_3 1.65(4) . ? C3B_3 C4B_3 1.3900 . ? C4B_3 C5B_3 1.3900 . ? C5B_3 C7B_3 1.390(7) . ? C5B_3 C6B_3 1.3900 . ? C6B_3 C10B_3 1.388(16) . ? N2B_3 C10B_3 1.3900 . ? N2B_3 C13B_3 1.3900 . ? C10B_3 C9B_3 1.3900 . ? C9B_3 C11B_3 1.3900 . ? C9B_3 C8B_3 1.390(7) . ? C11B_3 C12B_3 1.3900 . ? C12B_3 C13B_3 1.3900 . ? C13B_3 C14B_3 1.47(3) . ? N3B_3 C17B_3 1.3900 . ? N3B_3 C21B_3 1.3900 . ? C17B_3 C18B_3 1.3900 . ? C17B_3 C16B_3 1.41(3) . ? C18B_3 C19B_3 1.3900 . ? C19B_3 C20B_3 1.3900 . ? C20B_3 C21B_3 1.3900 . ? C20B_3 C22B_3 1.43(4) . ? C21B_3 C25B_3 1.373(18) . ? N4B_3 C25B_3 1.3900 . ? N4B_3 C28B_3 1.3900 . ? C25B_3 C24B_3 1.3900 . ? C24B_3 C26B_3 1.3900 . ? C24B_3 C23B_3 1.50(4) . ? C26B_3 C27B_3 1.3900 . ? C27B_3 C28B_3 1.3900 . ? C28B_3 C29B_3 1.51(3) . ? N5B_3 C31B_3 1.3900 . ? N5B_3 C35B_3 1.3900 . ? C31B_3 C32B_3 1.3900 . ? C31B_3 C30B_3 1.50(4) . ? C32B_3 C33B_3 1.3900 . ? C33B_3 C34B_3 1.3900 . ? C34B_3 C35B_3 1.3900 . ? C34B_3 C36B_3 1.392(7) . ? C35B_3 C39B_3 1.353(16) . ? N6B_3 C39B_3 1.3900 . ? N6B_3 C42B_3 1.3900 . ? C39B_3 C38B_3 1.3900 . ? C38B_3 C37B_3 1.390(7) . ? C38B_3 C40B_3 1.3900 . ? C40B_3 C41B_3 1.3900 . ? C41B_3 C42B_3 1.3900 . ? C42B_3 C43B_3 1.45(3) . ? N7B_3 C46B_3 1.3900 . ? N7B_3 C50B_3 1.3900 . ? C46B_3 C47B_3 1.3900 . ? C46B_3 C45B_3 1.47(3) . ? C47B_3 C48B_3 1.3900 . ? C48B_3 C49B_3 1.3900 . ? C49B_3 C50B_3 1.3900 . ? C49B_3 C51B_3 1.39(3) . ? C50B_3 C54B_3 1.31(2) . ? N8B_3 C54B_3 1.3900 . ? N8B_3 C57B_3 1.3900 . ? C54B_3 C53B_3 1.3900 . ? C53B_3 C55B_3 1.3900 . ? C53B_3 C52B_3 1.42(4) . ? C55B_3 C56B_3 1.3900 . ? C56B_3 C57B_3 1.3900 . ? C57B_3 C58B_3 1.48(4) . ? N9B_3 C60B_3 1.3900 . ? N9B_3 C64B_3 1.3900 . ? C60B_3 C61B_3 1.3900 . ? C60B_3 C59B_3 1.52(6) . ? C61B_3 C62B_3 1.3900 . ? C62B_3 C63B_3 1.3900 . ? C63B_3 C65B_3 1.390(7) . ? C63B_3 C64B_3 1.3900 . ? C64B_3 C68B_3 1.34(2) . ? N10B_3 C68B_3 1.3900 . ? N10B_3 C71B_3 1.3900 . ? C68B_3 C67B_3 1.3900 . ? C67B_3 C69B_3 1.3900 . ? C67B_3 C66B_3 1.390(7) . ? C69B_3 C70B_3 1.3900 . ? C70B_3 C71B_3 1.3900 . ? C71B_3 C72B_3 1.53(3) . ? N11B_3 C75B_3 1.3900 . ? N11B_3 C79B_3 1.3900 . ? C75B_3 C76B_3 1.3900 . ? C75B_3 C74B_3 1.46(3) . ? C76B_3 C77B_3 1.3900 . ? C77B_3 C78B_3 1.3900 . ? C78B_3 C79B_3 1.3900 . ? C78B_3 C80B_3 1.392(7) . ? C79B_3 C83B_3 1.363(15) . ? N12B_3 C83B_3 1.3900 . ? N12B_3 C86B_3 1.3900 . ? C83B_3 C82B_3 1.3900 . ? C82B_3 C84B_3 1.3900 . ? C82B_3 C81B_3 1.391(7) . ? C84B_3 C85B_3 1.3900 . ? C85B_3 C86B_3 1.3900 . ? C86B_3 C87B_3 1.45(3) . ? C7B_3 C8B_3 1.389(7) . ? C14B_3 C15B_3 1.53(3) . ? C15B_3 C16B_3 1.63(3) . ? C22B_3 C23B_3 1.36(4) . ? C36B_3 C37B_3 1.389(7) . ? C43B_3 C44B_3 1.50(4) . ? C44B_3 C45B_3 1.43(4) . ? C51B_3 C52B_3 1.38(4) . ? C65B_3 C66B_3 1.388(7) . ? C72B_3 C73B_3 1.48(4) . ? C73B_3 C74B_3 1.57(4) . ? C80B_3 C81B_3 1.389(7) . ? As1_4 O6_4 1.79(2) . ? As1_4 O1_4 1.825(19) . ? As1_4 O2_4 1.825(18) . ? As1_4 O4_4 1.84(2) . ? As1_4 O3_4 1.87(2) . ? As1_4 O5_4 1.886(18) . ? O1_4 C1_4 1.35(2) . ? O2_4 C6_4 1.35(2) . ? O3_4 C7_4 1.35(2) . ? O4_4 C12_4 1.38(3) . ? O5_4 C13_4 1.28(2) . ? O6_4 C18_4 1.42(3) . ? C1_4 C2_4 1.3900 . ? C1_4 C6_4 1.3900 . ? C2_4 C3_4 1.3900 . ? C3_4 C4_4 1.3900 . ? C4_4 C5_4 1.3900 . ? C5_4 C6_4 1.3900 . ? C7_4 C8_4 1.3900 . ? C7_4 C12_4 1.3900 . ? C8_4 C9_4 1.3900 . ? C9_4 C10_4 1.3900 . ? C10_4 C11_4 1.3900 . ? C11_4 C12_4 1.3900 . ? C13_4 C14_4 1.3900 . ? C13_4 C18_4 1.3900 . ? C14_4 C15_4 1.3900 . ? C15_4 C16_4 1.3900 . ? C16_4 C17_4 1.3900 . ? C17_4 C18_4 1.3900 . ? As2_5 O6A_5 1.78(2) . ? As2_5 O2A_5 1.813(19) . ? As2_5 O4A_5 1.84(2) . ? As2_5 O1A_5 1.84(2) . ? As2_5 O5A_5 1.852(19) . ? As2_5 O3A_5 1.85(3) . ? O1A_5 C1A_5 1.37(3) . ? O2A_5 C6A_5 1.33(2) . ? O3A_5 C7A_5 1.29(3) . ? O4A_5 C12A_5 1.24(3) . ? O5A_5 C13A_5 1.29(2) . ? O6A_5 C18A_5 1.39(3) . ? C1A_5 C2A_5 1.3900 . ? C1A_5 C6A_5 1.3900 . ? C2A_5 C3A_5 1.3900 . ? C3A_5 C4A_5 1.3900 . ? C4A_5 C5A_5 1.3900 . ? C5A_5 C6A_5 1.3900 . ? C7A_5 C8A_5 1.3900 . ? C7A_5 C12A_5 1.3900 . ? C8A_5 C9A_5 1.3900 . ? C9A_5 C10A_5 1.3900 . ? C10A_5 C11A_5 1.3900 . ? C11A_5 C12A_5 1.3900 . ? C13A_5 C14A_5 1.3900 . ? C13A_5 C18A_5 1.3900 . ? C14A_5 C15A_5 1.3900 . ? C15A_5 C16A_5 1.3900 . ? C16A_5 C17A_5 1.3900 . ? C17A_5 C18A_5 1.3900 . ? As3_6 O2B_6 1.81(2) . ? As3_6 O5B_6 1.83(2) . ? As3_6 O4B_6 1.86(2) . ? As3_6 O3B_6 1.850(17) . ? As3_6 O1B_6 1.88(2) . ? As3_6 O6B_6 1.91(2) . ? O1B_6 C1B_6 1.33(3) . ? O2B_6 C6B_6 1.31(2) . ? O3B_6 C7B_6 1.39(2) . ? O4B_6 C12B_6 1.35(3) . ? O5B_6 C13B_6 1.35(2) . ? O6B_6 C18B_6 1.25(2) . ? C1B_6 C2B_6 1.3900 . ? C1B_6 C6B_6 1.3900 . ? C2B_6 C3B_6 1.3900 . ? C3B_6 C4B_6 1.3900 . ? C4B_6 C5B_6 1.3900 . ? C5B_6 C6B_6 1.3900 . ? C7B_6 C8B_6 1.3900 . ? C7B_6 C12B_6 1.3900 . ? C8B_6 C9B_6 1.3900 . ? C9B_6 C10B_6 1.3900 . ? C10B_6 C11B_6 1.3900 . ? C11B_6 C12B_6 1.3900 . ? C13B_6 C14B_6 1.3900 . ? C13B_6 C18B_6 1.3900 . ? C14B_6 C15B_6 1.3900 . ? C15B_6 C16B_6 1.3900 . ? C16B_6 C17B_6 1.3900 . ? C17B_6 C18B_6 1.3900 . ? As4_7 O6C_7 1.859(19) . ? As4_7 O4C_7 1.80(2) . ? As4_7 O5C_7 1.83(2) . ? As4_7 O1C_7 1.86(2) . ? As4_7 O2C_7 1.88(2) . ? As4_7 O3C_7 1.89(2) . ? O1C_7 C1C_7 1.41(3) . ? O2C_7 C6C_7 1.30(2) . ? O3C_7 C7C_7 1.33(2) . ? O4C_7 C12C_7 1.34(2) . ? O5C_7 C13C_7 1.32(3) . ? O6C_7 C18C_7 1.32(3) . ? C1C_7 C2C_7 1.3900 . ? C1C_7 C6C_7 1.3900 . ? C2C_7 C3C_7 1.3900 . ? C3C_7 C4C_7 1.3900 . ? C4C_7 C5C_7 1.3900 . ? C5C_7 C6C_7 1.3900 . ? C7C_7 C8C_7 1.3900 . ? C7C_7 C12C_7 1.3900 . ? C8C_7 C9C_7 1.3900 . ? C9C_7 C10C_7 1.3900 . ? C10C_7 C11C_7 1.3900 . ? C11C_7 C12C_7 1.3900 . ? C13C_7 C14C_7 1.3900 . ? C13C_7 C18C_7 1.3900 . ? C14C_7 C15C_7 1.3900 . ? C15C_7 C16C_7 1.3900 . ? C16C_7 C17C_7 1.3900 . ? C17C_7 C18C_7 1.3900 . ? As5_8 O2D_8 1.80(2) . ? As5_8 O3D_8 1.792(18) . ? As5_8 O1D_8 1.814(19) . ? As5_8 O5D_8 1.85(2) . ? As5_8 O4D_8 1.87(2) . ? As5_8 O6D_8 1.877(19) . ? O1D_8 C1D_8 1.33(2) . ? O2D_8 C6D_8 1.31(2) . ? O3D_8 C7D_8 1.33(2) . ? O4D_8 C12D_8 1.33(3) . ? O5D_8 C13D_8 1.26(2) . ? O6D_8 C18D_8 1.40(2) . ? C1D_8 C2D_8 1.3900 . ? C1D_8 C6D_8 1.3900 . ? C2D_8 C3D_8 1.3900 . ? C3D_8 C4D_8 1.3900 . ? C4D_8 C5D_8 1.3900 . ? C5D_8 C6D_8 1.3900 . ? C7D_8 C8D_8 1.3900 . ? C7D_8 C12D_8 1.3900 . ? C8D_8 C9D_8 1.3900 . ? C9D_8 C10D_8 1.3900 . ? C10D_8 C11D_8 1.3900 . ? C11D_8 C12D_8 1.3900 . ? C13D_8 C14D_8 1.3900 . ? C13D_8 C18D_8 1.3900 . ? C14D_8 C15D_8 1.3900 . ? C15D_8 C16D_8 1.3900 . ? C16D_8 C17D_8 1.3900 . ? C17D_8 C18D_8 1.3900 . ? As6_9 O5E_9 1.81(2) . ? As6_9 O3E_9 1.86(2) . ? As6_9 O4E_9 1.82(2) . ? As6_9 O1E_9 1.843(19) . ? As6_9 O6E_9 1.88(2) . ? As6_9 O2E_9 1.862(17) . ? O1E_9 C1E_9 1.35(2) . ? O2E_9 C6E_9 1.40(2) . ? O3E_9 C7E_9 1.30(2) . ? O4E_9 C12E_9 1.38(3) . ? O5E_9 C13E_9 1.38(2) . ? O6E_9 C18E_9 1.37(2) . ? C1E_9 C2E_9 1.3900 . ? C1E_9 C6E_9 1.3900 . ? C2E_9 C3E_9 1.3900 . ? C3E_9 C4E_9 1.3900 . ? C4E_9 C5E_9 1.3900 . ? C5E_9 C6E_9 1.3900 . ? C7E_9 C8E_9 1.3900 . ? C7E_9 C12E_9 1.3900 . ? C8E_9 C9E_9 1.3900 . ? C9E_9 C10E_9 1.3900 . ? C10E_9 C11E_9 1.3900 . ? C11E_9 C12E_9 1.3900 . ? C13E_9 C14E_9 1.3900 . ? C13E_9 C18E_9 1.3900 . ? C14E_9 C15E_9 1.3900 . ? C15E_9 C16E_9 1.3900 . ? C16E_9 C17E_9 1.3900 . ? C17E_9 C18E_9 1.3900 . ? As7_10 O1F_10 1.77(2) . ? As7_10 O3F_10 1.81(2) . ? As7_10 O5F_10 1.84(2) . ? As7_10 O4F_10 1.84(2) . ? As7_10 O6F_10 1.85(2) . ? As7_10 O2F_10 1.870(19) . ? O1F_10 C1F_10 1.33(2) . ? O2F_10 C6F_10 1.28(2) . ? O3F_10 C7F_10 1.38(2) . ? O4F_10 C12F_10 1.38(2) . ? O5F_10 C13F_10 1.30(3) . ? O6F_10 C18F_10 1.37(2) . ? C1F_10 C2F_10 1.3900 . ? C1F_10 C6F_10 1.3900 . ? C2F_10 C3F_10 1.3900 . ? C3F_10 C4F_10 1.3900 . ? C4F_10 C5F_10 1.3900 . ? C5F_10 C6F_10 1.3900 . ? C7F_10 C8F_10 1.3900 . ? C7F_10 C12F_10 1.3900 . ? C8F_10 C9F_10 1.3900 . ? C9F_10 C10F_10 1.3900 . ? C10F_10 C11F_10 1.3900 . ? C11F_10 C12F_10 1.3900 . ? C13F_10 C14F_10 1.3900 . ? C13F_10 C18F_10 1.3900 . ? C14F_10 C15F_10 1.3900 . ? C15F_10 C16F_10 1.3900 . ? C16F_10 C17F_10 1.3900 . ? C17F_10 C18F_10 1.3900 . ? As8_11 O1G_11 1.760(18) . ? As8_11 O2G_11 1.81(2) . ? As8_11 O6G_11 1.83(3) . ? As8_11 O3G_11 1.87(2) . ? As8_11 O4G_11 1.85(2) . ? As8_11 O5G_11 1.87(2) . ? As8_11 C13G_11 2.64(3) . ? O1G_11 C1G_11 1.36(2) . ? O2G_11 C6G_11 1.43(3) . ? O3G_11 C7G_11 1.38(3) . ? O4G_11 C12G_11 1.44(3) . ? O5G_11 C13G_11 1.35(3) . ? O5G_11 C14G_11 2.40(4) . ? O6G_11 C18G_11 1.47(4) . ? C1G_11 C2G_11 1.3900 . ? C1G_11 C6G_11 1.3900 . ? C2G_11 C3G_11 1.3900 . ? C3G_11 C4G_11 1.3900 . ? C4G_11 C5G_11 1.3900 . ? C5G_11 C6G_11 1.3900 . ? C7G_11 C8G_11 1.3900 . ? C7G_11 C12G_11 1.3900 . ? C8G_11 C9G_11 1.3900 . ? C9G_11 C10G_11 1.3900 . ? C10G_11 C11G_11 1.3900 . ? C11G_11 C12G_11 1.3900 . ? C13G_11 C14G_11 1.3900 . ? C13G_11 C18G_11 1.3900 . ? C14G_11 C15G_11 1.3900 . ? C15G_11 C16G_11 1.3900 . ? C16G_11 C17G_11 1.3900 . ? C17G_11 C18G_11 1.3900 . ? As9_12 O6H_12 1.51(3) . ? As9_12 O2H_12 1.770(17) . ? As9_12 O3H_12 1.85(2) . ? As9_12 O1H_12 1.88(3) . ? As9_12 O5H_12 1.86(3) . ? As9_12 O4H_12 1.95(3) . ? As9_12 C13H_12 2.34(3) . ? O1H_12 C1H_12 1.32(3) . ? O2H_12 C6H_12 1.35(2) . ? O3H_12 C7H_12 1.37(3) . ? O4H_12 C12H_12 1.32(3) . ? O5H_12 C13H_12 1.37(4) . ? O6H_12 C18H_12 1.39(4) . ? C1H_12 C2H_12 1.3900 . ? C1H_12 C6H_12 1.3900 . ? C2H_12 C3H_12 1.3900 . ? C3H_12 C4H_12 1.3900 . ? C4H_12 C5H_12 1.3900 . ? C5H_12 C6H_12 1.3900 . ? C7H_12 C8H_12 1.3900 . ? C7H_12 C12H_12 1.3900 . ? C8H_12 C9H_12 1.3900 . ? C9H_12 C10H_12 1.3900 . ? C10H_12 C11H_12 1.3900 . ? C11H_12 C12H_12 1.3900 . ? C13H_12 C14H_12 1.3900 . ? C13H_12 C18H_12 1.3900 . ? C14H_12 C15H_12 1.3900 . ? C15H_12 C16H_12 1.3900 . ? C16H_12 C17H_12 1.3900 . ? C17H_12 C18H_12 1.3900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1_1 Cu1_1 N11_1 125.9(7) . . ? N1_1 Cu1_1 N12_1 138.5(7) . . ? N11_1 Cu1_1 N12_1 82.5(7) . . ? N1_1 Cu1_1 N2_1 80.5(7) . . ? N11_1 Cu1_1 N2_1 119.3(7) . . ? N12_1 Cu1_1 N2_1 113.8(7) . . ? N3_1 Cu2_1 N5_1 118.2(7) . . ? N3_1 Cu2_1 N4_1 82.7(6) . . ? N5_1 Cu2_1 N4_1 135.0(7) . . ? N3_1 Cu2_1 N6_1 131.8(7) . . ? N5_1 Cu2_1 N6_1 81.6(7) . . ? N4_1 Cu2_1 N6_1 115.1(7) . . ? N8_1 Cu3_1 N7_1 81.7(9) . . ? N8_1 Cu3_1 N9_1 137.8(10) . . ? N7_1 Cu3_1 N9_1 115.9(8) . . ? N8_1 Cu3_1 N10_1 121.7(9) . . ? N7_1 Cu3_1 N10_1 123.7(7) . . ? N9_1 Cu3_1 N10_1 81.8(9) . . ? C2_1 N1_1 C6_1 120.0 . . ? C2_1 N1_1 Cu1_1 128.4(10) . . ? C6_1 N1_1 Cu1_1 111.4(10) . . ? C3_1 C2_1 N1_1 120.0 . . ? C3_1 C2_1 C1_1 124.7(16) . . ? N1_1 C2_1 C1_1 115.2(15) . . ? C2_1 C3_1 C4_1 120.0 . . ? C5_1 C4_1 C3_1 120.0 . . ? C4_1 C5_1 C6_1 120.0 . . ? C4_1 C5_1 C7_1 118.9(19) . . ? C6_1 C5_1 C7_1 121.1(19) . . ? C10_1 C6_1 C5_1 119.0(15) . . ? C10_1 C6_1 N1_1 120.4(15) . . ? C5_1 C6_1 N1_1 120.0 . . ? C10_1 N2_1 C13_1 120.0 . . ? C10_1 N2_1 Cu1_1 112.1(9) . . ? C13_1 N2_1 Cu1_1 127.9(9) . . ? C6_1 C10_1 C9_1 124.6(14) . . ? C6_1 C10_1 N2_1 115.4(14) . . ? C9_1 C10_1 N2_1 120.0 . . ? C10_1 C9_1 C11_1 120.0 . . ? C10_1 C9_1 C8_1 120.0(18) . . ? C11_1 C9_1 C8_1 119.8(19) . . ? C9_1 C11_1 C12_1 120.0 . . ? C13_1 C12_1 C11_1 120.0 . . ? C12_1 C13_1 N2_1 120.0 . . ? C12_1 C13_1 C14_1 118.1(18) . . ? N2_1 C13_1 C14_1 121.9(18) . . ? C17_1 N3_1 C21_1 120.0 . . ? C17_1 N3_1 Cu2_1 130.2(8) . . ? C21_1 N3_1 Cu2_1 109.8(8) . . ? N3_1 C17_1 C18_1 120.0 . . ? N3_1 C17_1 C16_1 117.3(16) . . ? C18_1 C17_1 C16_1 122.7(15) . . ? C19_1 C18_1 C17_1 120.0 . . ? C20_1 C19_1 C18_1 120.0 . . ? C19_1 C20_1 C21_1 120.0 . . ? C19_1 C20_1 C22_1 122.6(16) . . ? C21_1 C20_1 C22_1 116.9(15) . . ? C25_1 C21_1 C20_1 120.5(13) . . ? C25_1 C21_1 N3_1 119.5(13) . . ? C20_1 C21_1 N3_1 120.0 . . ? C25_1 N4_1 C28_1 120.0 . . ? C25_1 N4_1 Cu2_1 111.3(9) . . ? C28_1 N4_1 Cu2_1 128.7(9) . . ? C21_1 C25_1 C24_1 123.4(14) . . ? C21_1 C25_1 N4_1 116.6(13) . . ? C24_1 C25_1 N4_1 120.0 . . ? C25_1 C24_1 C26_1 120.0 . . ? C25_1 C24_1 C23_1 114.4(19) . . ? C26_1 C24_1 C23_1 125.5(19) . . ? C27_1 C26_1 C24_1 120.0 . . ? C26_1 C27_1 C28_1 120.0 . . ? C27_1 C28_1 N4_1 120.0 . . ? C27_1 C28_1 C29_1 124.0(19) . . ? N4_1 C28_1 C29_1 115.7(19) . . ? C31_1 N5_1 C35_1 120.0 . . ? C31_1 N5_1 Cu2_1 127.6(9) . . ? C35_1 N5_1 Cu2_1 111.8(9) . . ? N5_1 C31_1 C32_1 120.0 . . ? N5_1 C31_1 C30_1 114.9(18) . . ? C32_1 C31_1 C30_1 124.9(18) . . ? C33_1 C32_1 C31_1 120.0 . . ? C32_1 C33_1 C34_1 120.0 . . ? C35_1 C34_1 C33_1 120.0 . . ? C35_1 C34_1 C36_1 117.4(11) . . ? C33_1 C34_1 C36_1 122.4(11) . . ? C39_1 C35_1 C34_1 122.1(14) . . ? C39_1 C35_1 N5_1 117.9(14) . . ? C34_1 C35_1 N5_1 120.0 . . ? C39_1 N6_1 C42_1 120.0 . . ? C39_1 N6_1 Cu2_1 109.3(10) . . ? C42_1 N6_1 Cu2_1 130.6(10) . . ? C35_1 C39_1 N6_1 118.9(15) . . ? C35_1 C39_1 C38_1 121.1(15) . . ? N6_1 C39_1 C38_1 120.0 . . ? C40_1 C38_1 C39_1 120.0 . . ? C40_1 C38_1 C37_1 121.7(13) . . ? C39_1 C38_1 C37_1 118.2(13) . . ? C38_1 C40_1 C41_1 120.0 . . ? C40_1 C41_1 C42_1 120.0 . . ? C41_1 C42_1 N6_1 120.0 . . ? C41_1 C42_1 C43_1 125.2(18) . . ? N6_1 C42_1 C43_1 114.8(18) . . ? C46_1 N7_1 C50_1 120.0 . . ? C46_1 N7_1 Cu3_1 127.3(9) . . ? C50_1 N7_1 Cu3_1 112.6(9) . . ? C47_1 C46_1 N7_1 120.0 . . ? C47_1 C46_1 C45_1 119.8(18) . . ? N7_1 C46_1 C45_1 120.2(17) . . ? C46_1 C47_1 C48_1 120.0 . . ? C49_1 C48_1 C47_1 120.0 . . ? C50_1 C49_1 C48_1 120.0 . . ? C50_1 C49_1 C51_1 114.4(14) . . ? C48_1 C49_1 C51_1 125.6(13) . . ? C54_1 C50_1 C49_1 125.0(17) . . ? C54_1 C50_1 N7_1 114.9(17) . . ? C49_1 C50_1 N7_1 120.0 . . ? C54_1 N8_1 C57_1 120.0 . . ? C54_1 N8_1 Cu3_1 111.6(14) . . ? C57_1 N8_1 Cu3_1 128.4(14) . . ? C50_1 C54_1 C53_1 121(2) . . ? C50_1 C54_1 N8_1 119(2) . . ? C53_1 C54_1 N8_1 120.0 . . ? C52_1 C53_1 C54_1 116.3(16) . . ? C52_1 C53_1 C55_1 123.7(16) . . ? C54_1 C53_1 C55_1 120.0 . . ? C56_1 C55_1 C53_1 120.0 . . ? C55_1 C56_1 C57_1 120.0 . . ? C56_1 C57_1 N8_1 120.0 . . ? C56_1 C57_1 C58_1 121(2) . . ? N8_1 C57_1 C58_1 119(2) . . ? C60_1 N9_1 C64_1 120.0 . . ? C60_1 N9_1 Cu3_1 127.0(13) . . ? C64_1 N9_1 Cu3_1 111.6(13) . . ? C61_1 C60_1 N9_1 120.0 . . ? C61_1 C60_1 C59_1 123(2) . . ? N9_1 C60_1 C59_1 117(2) . . ? C62_1 C61_1 C60_1 120.0 . . ? C61_1 C62_1 C63_1 120.0 . . ? C64_1 C63_1 C62_1 120.0 . . ? C64_1 C63_1 C65_1 112(2) . . ? C62_1 C63_1 C65_1 128(2) . . ? C63_1 C64_1 N9_1 120.0 . . ? C63_1 C64_1 C68_1 122.2(17) . . ? N9_1 C64_1 C68_1 117.6(17) . . ? C68_1 N10_1 C71_1 120.0 . . ? C68_1 N10_1 Cu3_1 111.9(10) . . ? C71_1 N10_1 Cu3_1 128.0(10) . . ? N10_1 C68_1 C67_1 120.0 . . ? N10_1 C68_1 C64_1 116.2(16) . . ? C67_1 C68_1 C64_1 123.7(16) . . ? C69_1 C67_1 C68_1 120.0 . . ? C69_1 C67_1 C66_1 124(2) . . ? C68_1 C67_1 C66_1 116.1(19) . . ? C67_1 C69_1 C70_1 120.0 . . ? C71_1 C70_1 C69_1 120.0 . . ? C70_1 C71_1 N10_1 120.0 . . ? C70_1 C71_1 C72_1 119.4(18) . . ? N10_1 C71_1 C72_1 120.5(18) . . ? C75_1 N11_1 C79_1 120.0 . . ? C75_1 N11_1 Cu1_1 128.5(9) . . ? C79_1 N11_1 Cu1_1 111.2(9) . . ? C76_1 C75_1 N11_1 120.0 . . ? C76_1 C75_1 C74_1 124.5(16) . . ? N11_1 C75_1 C74_1 115.4(16) . . ? C75_1 C76_1 C77_1 120.0 . . ? C78_1 C77_1 C76_1 120.0 . . ? C77_1 C78_1 C79_1 120.0 . . ? C77_1 C78_1 C80_1 126.2(17) . . ? C79_1 C78_1 C80_1 113.7(17) . . ? C83_1 C79_1 C78_1 122.3(13) . . ? C83_1 C79_1 N11_1 117.7(13) . . ? C78_1 C79_1 N11_1 120.0 . . ? C83_1 N12_1 C86_1 120.0 . . ? C83_1 N12_1 Cu1_1 110.5(9) . . ? C86_1 N12_1 Cu1_1 129.3(9) . . ? C79_1 C83_1 C82_1 121.9(13) . . ? C79_1 C83_1 N12_1 117.7(13) . . ? C82_1 C83_1 N12_1 120.0 . . ? C83_1 C82_1 C84_1 120.0 . . ? C83_1 C82_1 C81_1 121.9(18) . . ? C84_1 C82_1 C81_1 117.7(18) . . ? C85_1 C84_1 C82_1 120.0 . . ? C86_1 C85_1 C84_1 120.0 . . ? C85_1 C86_1 N12_1 120.0 . . ? C85_1 C86_1 C87_1 119.5(17) . . ? N12_1 C86_1 C87_1 120.5(17) . . ? C5_1 C7_1 C8_1 120(3) . . ? C9_1 C8_1 C7_1 115(3) . . ? C13_1 C14_1 C15_1 115(2) . . ? C16_1 C15_1 C14_1 107(2) . . ? C17_1 C16_1 C15_1 113(2) . . ? C23_1 C22_1 C20_1 120(3) . . ? C22_1 C23_1 C24_1 124(3) . . ? C36_1 C37_1 C38_1 120.1(11) . . ? C37_1 C36_1 C34_1 120.6(11) . . ? C44_1 C43_1 C42_1 117(3) . . ? C45_1 C44_1 C43_1 112(3) . . ? C46_1 C45_1 C44_1 115(3) . . ? C52_1 C51_1 C49_1 120.9(12) . . ? C51_1 C52_1 C53_1 121.5(12) . . ? C66_1 C65_1 C63_1 123(3) . . ? C65_1 C66_1 C67_1 123(3) . . ? C71_1 C72_1 C73_1 111(2) . . ? C74_1 C73_1 C72_1 111(2) . . ? C73_1 C74_1 C75_1 113(2) . . ? C81_1 C80_1 C78_1 121(3) . . ? C80_1 C81_1 C82_1 119(3) . . ? N12A_2 Cu4_2 N1A_2 136.7(7) . . ? N12A_2 Cu4_2 N2A_2 116.1(7) . . ? N1A_2 Cu4_2 N2A_2 81.9(7) . . ? N12A_2 Cu4_2 N11A_2 80.5(6) . . ? N1A_2 Cu4_2 N11A_2 120.9(7) . . ? N2A_2 Cu4_2 N11A_2 127.9(7) . . ? N5A_2 Cu5_2 N4A_2 139.4(7) . . ? N5A_2 Cu5_2 N3A_2 111.2(7) . . ? N4A_2 Cu5_2 N3A_2 81.3(6) . . ? N5A_2 Cu5_2 N6A_2 81.4(7) . . ? N4A_2 Cu5_2 N6A_2 122.1(7) . . ? N3A_2 Cu5_2 N6A_2 128.3(6) . . ? N8A_2 Cu6_2 N9A_2 139.1(7) . . ? N8A_2 Cu6_2 N7A_2 81.2(6) . . ? N9A_2 Cu6_2 N7A_2 118.4(7) . . ? N8A_2 Cu6_2 N10A_2 122.2(6) . . ? N9A_2 Cu6_2 N10A_2 82.6(6) . . ? N7A_2 Cu6_2 N10A_2 117.1(6) . . ? C2A_2 N1A_2 C6A_2 120.0 . . ? C2A_2 N1A_2 Cu4_2 128.8(10) . . ? C6A_2 N1A_2 Cu4_2 111.1(10) . . ? N1A_2 C2A_2 C3A_2 120.0 . . ? N1A_2 C2A_2 C1A_2 118.4(17) . . ? C3A_2 C2A_2 C1A_2 121.5(17) . . ? C4A_2 C3A_2 C2A_2 120.0 . . ? C3A_2 C4A_2 C5A_2 120.0 . . ? C6A_2 C5A_2 C4A_2 120.0 . . ? C6A_2 C5A_2 C7A_2 115(2) . . ? C4A_2 C5A_2 C7A_2 125(2) . . ? C10A_2 C6A_2 C5A_2 121.4(15) . . ? C10A_2 C6A_2 N1A_2 118.4(15) . . ? C5A_2 C6A_2 N1A_2 120.0 . . ? C10A_2 N2A_2 C13A_2 120.0 . . ? C10A_2 N2A_2 Cu4_2 111.2(10) . . ? C13A_2 N2A_2 Cu4_2 128.8(10) . . ? C6A_2 C10A_2 N2A_2 117.4(15) . . ? C6A_2 C10A_2 C9A_2 122.6(15) . . ? N2A_2 C10A_2 C9A_2 120.0 . . ? C11A_2 C9A_2 C10A_2 120.0 . . ? C11A_2 C9A_2 C8A_2 126.3(19) . . ? C10A_2 C9A_2 C8A_2 113.7(19) . . ? C12A_2 C11A_2 C9A_2 120.0 . . ? C11A_2 C12A_2 C13A_2 120.0 . . ? C14A_2 C13A_2 C12A_2 119.6(18) . . ? C14A_2 C13A_2 N2A_2 120.2(18) . . ? C12A_2 C13A_2 N2A_2 120.0 . . ? C17A_2 N3A_2 C21A_2 120.0 . . ? C17A_2 N3A_2 Cu5_2 129.2(8) . . ? C21A_2 N3A_2 Cu5_2 110.6(8) . . ? N3A_2 C17A_2 C18A_2 120.0 . . ? N3A_2 C17A_2 C16A_2 115.9(15) . . ? C18A_2 C17A_2 C16A_2 123.8(15) . . ? C19A_2 C18A_2 C17A_2 120.0 . . ? C20A_2 C19A_2 C18A_2 120.0 . . ? C22A_2 C20A_2 C19A_2 121.9(11) . . ? C22A_2 C20A_2 C21A_2 118.1(11) . . ? C19A_2 C20A_2 C21A_2 120.0 . . ? C25A_2 C21A_2 C20A_2 122.1(13) . . ? C25A_2 C21A_2 N3A_2 117.8(13) . . ? C20A_2 C21A_2 N3A_2 120.0 . . ? C25A_2 N4A_2 C28A_2 120.0 . . ? C25A_2 N4A_2 Cu5_2 111.2(9) . . ? C28A_2 N4A_2 Cu5_2 128.6(9) . . ? C21A_2 C25A_2 C24A_2 120.5(13) . . ? C21A_2 C25A_2 N4A_2 119.0(13) . . ? C24A_2 C25A_2 N4A_2 120.0 . . ? C25A_2 C24A_2 C26A_2 120.0 . . ? C25A_2 C24A_2 C23A_2 118.9(11) . . ? C26A_2 C24A_2 C23A_2 121.0(11) . . ? C24A_2 C26A_2 C27A_2 120.0 . . ? C28A_2 C27A_2 C26A_2 120.0 . . ? C27A_2 C28A_2 N4A_2 120.0 . . ? C27A_2 C28A_2 C29A_2 121.1(14) . . ? N4A_2 C28A_2 C29A_2 118.9(14) . . ? C31A_2 N5A_2 C35A_2 120.0 . . ? C31A_2 N5A_2 Cu5_2 127.7(11) . . ? C35A_2 N5A_2 Cu5_2 112.3(11) . . ? C30A_2 C31A_2 N5A_2 121(2) . . ? C30A_2 C31A_2 C32A_2 119(2) . . ? N5A_2 C31A_2 C32A_2 120.0 . . ? C31A_2 C32A_2 C33A_2 120.0 . . ? C34A_2 C33A_2 C32A_2 120.0 . . ? C35A_2 C34A_2 C33A_2 120.0 . . ? C35A_2 C34A_2 C36A_2 117.2(19) . . ? C33A_2 C34A_2 C36A_2 122.3(19) . . ? C39A_2 C35A_2 C34A_2 122.8(15) . . ? C39A_2 C35A_2 N5A_2 117.0(15) . . ? C34A_2 C35A_2 N5A_2 120.0 . . ? C39A_2 N6A_2 C42A_2 120.0 . . ? C39A_2 N6A_2 Cu5_2 109.1(8) . . ? C42A_2 N6A_2 Cu5_2 130.7(9) . . ? C35A_2 C39A_2 C38A_2 120.3(14) . . ? C35A_2 C39A_2 N6A_2 119.6(14) . . ? C38A_2 C39A_2 N6A_2 120.0 . . ? C40A_2 C38A_2 C39A_2 120.0 . . ? C40A_2 C38A_2 C37A_2 119.2(18) . . ? C39A_2 C38A_2 C37A_2 120.8(18) . . ? C38A_2 C40A_2 C41A_2 120.0 . . ? C40A_2 C41A_2 C42A_2 120.0 . . ? C41A_2 C42A_2 N6A_2 120.0 . . ? C41A_2 C42A_2 C43A_2 124.7(15) . . ? N6A_2 C42A_2 C43A_2 115.1(15) . . ? C46A_2 N7A_2 C50A_2 120.0 . . ? C46A_2 N7A_2 Cu6_2 130.0(9) . . ? C50A_2 N7A_2 Cu6_2 110.0(9) . . ? N7A_2 C46A_2 C47A_2 120.0 . . ? N7A_2 C46A_2 C45A_2 114.9(18) . . ? C47A_2 C46A_2 C45A_2 125.0(17) . . ? C46A_2 C47A_2 C48A_2 120.0 . . ? C47A_2 C48A_2 C49A_2 120.0 . . ? C50A_2 C49A_2 C48A_2 120.0 . . ? C50A_2 C49A_2 C51A_2 116.8(15) . . ? C48A_2 C49A_2 C51A_2 123.2(15) . . ? C54A_2 C50A_2 C49A_2 122.6(13) . . ? C54A_2 C50A_2 N7A_2 117.3(13) . . ? C49A_2 C50A_2 N7A_2 120.0 . . ? C54A_2 N8A_2 C57A_2 120.0 . . ? C54A_2 N8A_2 Cu6_2 111.7(8) . . ? C57A_2 N8A_2 Cu6_2 128.1(8) . . ? C50A_2 C54A_2 N8A_2 118.9(12) . . ? C50A_2 C54A_2 C53A_2 121.0(12) . . ? N8A_2 C54A_2 C53A_2 120.0 . . ? C55A_2 C53A_2 C54A_2 120.0 . . ? C55A_2 C53A_2 C52A_2 122.0(16) . . ? C54A_2 C53A_2 C52A_2 117.9(16) . . ? C56A_2 C55A_2 C53A_2 120.0 . . ? C55A_2 C56A_2 C57A_2 120.0 . . ? C56A_2 C57A_2 N8A_2 120.0 . . ? C56A_2 C57A_2 C58A_2 123.8(16) . . ? N8A_2 C57A_2 C58A_2 116.2(16) . . ? C60A_2 N9A_2 C64A_2 120.0 . . ? C60A_2 N9A_2 Cu6_2 129.3(10) . . ? C64A_2 N9A_2 Cu6_2 110.5(10) . . ? C61A_2 C60A_2 N9A_2 120.0 . . ? C61A_2 C60A_2 C59A_2 124.2(17) . . ? N9A_2 C60A_2 C59A_2 115.8(17) . . ? C62A_2 C61A_2 C60A_2 120.0 . . ? C61A_2 C62A_2 C63A_2 120.0 . . ? C62A_2 C63A_2 C64A_2 120.0 . . ? C62A_2 C63A_2 C65A_2 120.5(17) . . ? C64A_2 C63A_2 C65A_2 119.5(17) . . ? C68A_2 C64A_2 C63A_2 120.5(14) . . ? C68A_2 C64A_2 N9A_2 119.4(14) . . ? C63A_2 C64A_2 N9A_2 120.0 . . ? C68A_2 N10A_2 C71A_2 120.0 . . ? C68A_2 N10A_2 Cu6_2 108.5(8) . . ? C71A_2 N10A_2 Cu6_2 131.4(8) . . ? C64A_2 C68A_2 C67A_2 121.1(13) . . ? C64A_2 C68A_2 N10A_2 118.9(13) . . ? C67A_2 C68A_2 N10A_2 120.0 . . ? C68A_2 C67A_2 C69A_2 120.0 . . ? C68A_2 C67A_2 C66A_2 118.2(17) . . ? C69A_2 C67A_2 C66A_2 121.8(17) . . ? C70A_2 C69A_2 C67A_2 120.0 . . ? C71A_2 C70A_2 C69A_2 120.0 . . ? C70A_2 C71A_2 N10A_2 120.0 . . ? C70A_2 C71A_2 C72A_2 122.9(16) . . ? N10A_2 C71A_2 C72A_2 117.0(16) . . ? C75A_2 N11A_2 C79A_2 120.0 . . ? C75A_2 N11A_2 Cu4_2 130.2(9) . . ? C79A_2 N11A_2 Cu4_2 109.7(9) . . ? C76A_2 C75A_2 N11A_2 120.0 . . ? C76A_2 C75A_2 C74A_2 123.4(17) . . ? N11A_2 C75A_2 C74A_2 116.5(17) . . ? C77A_2 C76A_2 C75A_2 120.0 . . ? C76A_2 C77A_2 C78A_2 120.0 . . ? C77A_2 C78A_2 C79A_2 120.0 . . ? C77A_2 C78A_2 C80A_2 124.1(19) . . ? C79A_2 C78A_2 C80A_2 115.9(19) . . ? C78A_2 C79A_2 N11A_2 120.0 . . ? C78A_2 C79A_2 C83A_2 118.8(13) . . ? N11A_2 C79A_2 C83A_2 121.2(13) . . ? C83A_2 N12A_2 C86A_2 120.0 . . ? C83A_2 N12A_2 Cu4_2 114.9(9) . . ? C86A_2 N12A_2 Cu4_2 124.3(9) . . ? N12A_2 C83A_2 C82A_2 120.0 . . ? N12A_2 C83A_2 C79A_2 113.4(13) . . ? C82A_2 C83A_2 C79A_2 126.4(13) . . ? C83A_2 C82A_2 C84A_2 120.0 . . ? C83A_2 C82A_2 C81A_2 112.9(18) . . ? C84A_2 C82A_2 C81A_2 127.0(18) . . ? C85A_2 C84A_2 C82A_2 120.0 . . ? C84A_2 C85A_2 C86A_2 120.0 . . ? C85A_2 C86A_2 N12A_2 120.0 . . ? C85A_2 C86A_2 C87A_2 118.7(16) . . ? N12A_2 C86A_2 C87A_2 121.3(16) . . ? C8A_2 C7A_2 C5A_2 124(3) . . ? C7A_2 C8A_2 C9A_2 122(3) . . ? C13A_2 C14A_2 C15A_2 119(2) . . ? C16A_2 C15A_2 C14A_2 114(2) . . ? C15A_2 C16A_2 C17A_2 118(2) . . ? C20A_2 C22A_2 C23A_2 120.0(10) . . ? C22A_2 C23A_2 C24A_2 119.5(10) . . ? C37A_2 C36A_2 C34A_2 123(3) . . ? C36A_2 C37A_2 C38A_2 115(3) . . ? C42A_2 C43A_2 C44A_2 111(2) . . ? C45A_2 C44A_2 C43A_2 107(2) . . ? C44A_2 C45A_2 C46A_2 117(2) . . ? C52A_2 C51A_2 C49A_2 120(3) . . ? C51A_2 C52A_2 C53A_2 121(3) . . ? C66A_2 C65A_2 C63A_2 120(3) . . ? C65A_2 C66A_2 C67A_2 120(3) . . ? C71A_2 C72A_2 C73A_2 119(2) . . ? C72A_2 C73A_2 C74A_2 112(2) . . ? C75A_2 C74A_2 C73A_2 111(2) . . ? C81A_2 C80A_2 C78A_2 127(3) . . ? C80A_2 C81A_2 C82A_2 117(3) . . ? N12B_3 Cu7_3 N2B_3 120.4(7) . . ? N12B_3 Cu7_3 N11B_3 82.0(6) . . ? N2B_3 Cu7_3 N11B_3 128.6(7) . . ? N12B_3 Cu7_3 N1B_3 136.2(7) . . ? N2B_3 Cu7_3 N1B_3 83.3(7) . . ? N11B_3 Cu7_3 N1B_3 113.0(7) . . ? N5B_3 Cu8_3 N4B_3 140.1(7) . . ? N5B_3 Cu8_3 N3B_3 115.6(7) . . ? N4B_3 Cu8_3 N3B_3 83.4(7) . . ? N5B_3 Cu8_3 N6B_3 81.8(7) . . ? N4B_3 Cu8_3 N6B_3 114.9(7) . . ? N3B_3 Cu8_3 N6B_3 128.3(7) . . ? N8B_3 Cu9_3 N9B_3 142.7(9) . . ? N8B_3 Cu9_3 N10B_3 124.6(8) . . ? N9B_3 Cu9_3 N10B_3 81.4(9) . . ? N8B_3 Cu9_3 N7B_3 79.4(8) . . ? N9B_3 Cu9_3 N7B_3 116.1(8) . . ? N10B_3 Cu9_3 N7B_3 114.9(7) . . ? C2B_3 N1B_3 C6B_3 120.0 . . ? C2B_3 N1B_3 Cu7_3 132.1(9) . . ? C6B_3 N1B_3 Cu7_3 107.8(9) . . ? N1B_3 C2B_3 C3B_3 120.0 . . ? N1B_3 C2B_3 C1B_3 111.3(17) . . ? C3B_3 C2B_3 C1B_3 128.5(17) . . ? C4B_3 C3B_3 C2B_3 120.0 . . ? C3B_3 C4B_3 C5B_3 120.0 . . ? C7B_3 C5B_3 C4B_3 120.6(12) . . ? C7B_3 C5B_3 C6B_3 119.3(12) . . ? C4B_3 C5B_3 C6B_3 120.0 . . ? C10B_3 C6B_3 C5B_3 119.1(14) . . ? C10B_3 C6B_3 N1B_3 120.8(14) . . ? C5B_3 C6B_3 N1B_3 120.0 . . ? C10B_3 N2B_3 C13B_3 120.0 . . ? C10B_3 N2B_3 Cu7_3 110.2(10) . . ? C13B_3 N2B_3 Cu7_3 129.7(10) . . ? C6B_3 C10B_3 C9B_3 122.3(14) . . ? C6B_3 C10B_3 N2B_3 117.6(14) . . ? C9B_3 C10B_3 N2B_3 120.0 . . ? C11B_3 C9B_3 C10B_3 120.0 . . ? C11B_3 C9B_3 C8B_3 122.2(11) . . ? C10B_3 C9B_3 C8B_3 117.8(11) . . ? C9B_3 C11B_3 C12B_3 120.0 . . ? C13B_3 C12B_3 C11B_3 120.0 . . ? C12B_3 C13B_3 N2B_3 120.0 . . ? C12B_3 C13B_3 C14B_3 123.4(16) . . ? N2B_3 C13B_3 C14B_3 116.2(16) . . ? C17B_3 N3B_3 C21B_3 120.0 . . ? C17B_3 N3B_3 Cu8_3 132.9(9) . . ? C21B_3 N3B_3 Cu8_3 107.1(9) . . ? C18B_3 C17B_3 N3B_3 120.0 . . ? C18B_3 C17B_3 C16B_3 127.1(16) . . ? N3B_3 C17B_3 C16B_3 112.9(16) . . ? C19B_3 C18B_3 C17B_3 120.0 . . ? C18B_3 C19B_3 C20B_3 120.0 . . ? C21B_3 C20B_3 C19B_3 120.0 . . ? C21B_3 C20B_3 C22B_3 121.1(19) . . ? C19B_3 C20B_3 C22B_3 118.7(19) . . ? C25B_3 C21B_3 C20B_3 116.9(13) . . ? C25B_3 C21B_3 N3B_3 123.0(13) . . ? C20B_3 C21B_3 N3B_3 120.0 . . ? C25B_3 N4B_3 C28B_3 120.0 . . ? C25B_3 N4B_3 Cu8_3 112.7(10) . . ? C28B_3 N4B_3 Cu8_3 125.5(10) . . ? C21B_3 C25B_3 N4B_3 113.6(14) . . ? C21B_3 C25B_3 C24B_3 125.2(14) . . ? N4B_3 C25B_3 C24B_3 120.0 . . ? C26B_3 C24B_3 C25B_3 120.0 . . ? C26B_3 C24B_3 C23B_3 125.2(19) . . ? C25B_3 C24B_3 C23B_3 114.6(19) . . ? C27B_3 C26B_3 C24B_3 120.0 . . ? C26B_3 C27B_3 C28B_3 120.0 . . ? C27B_3 C28B_3 N4B_3 120.0 . . ? C27B_3 C28B_3 C29B_3 122.4(17) . . ? N4B_3 C28B_3 C29B_3 116.9(17) . . ? C31B_3 N5B_3 C35B_3 120.0 . . ? C31B_3 N5B_3 Cu8_3 126.2(9) . . ? C35B_3 N5B_3 Cu8_3 112.6(9) . . ? N5B_3 C31B_3 C32B_3 120.0 . . ? N5B_3 C31B_3 C30B_3 112(2) . . ? C32B_3 C31B_3 C30B_3 127(2) . . ? C33B_3 C32B_3 C31B_3 120.0 . . ? C32B_3 C33B_3 C34B_3 120.0 . . ? C35B_3 C34B_3 C33B_3 120.0 . . ? C35B_3 C34B_3 C36B_3 115.8(12) . . ? C33B_3 C34B_3 C36B_3 124.1(12) . . ? C39B_3 C35B_3 C34B_3 124.4(14) . . ? C39B_3 C35B_3 N5B_3 115.5(14) . . ? C34B_3 C35B_3 N5B_3 120.0 . . ? C39B_3 N6B_3 C42B_3 120.0 . . ? C39B_3 N6B_3 Cu8_3 107.7(10) . . ? C42B_3 N6B_3 Cu8_3 132.3(10) . . ? C35B_3 C39B_3 C38B_3 118.2(14) . . ? C35B_3 C39B_3 N6B_3 120.8(14) . . ? C38B_3 C39B_3 N6B_3 120.0 . . ? C39B_3 C38B_3 C37B_3 119.1(12) . . ? C39B_3 C38B_3 C40B_3 120.0 . . ? C37B_3 C38B_3 C40B_3 120.9(12) . . ? C41B_3 C40B_3 C38B_3 120.0 . . ? C42B_3 C41B_3 C40B_3 120.0 . . ? C41B_3 C42B_3 N6B_3 120.0 . . ? C41B_3 C42B_3 C43B_3 122.4(18) . . ? N6B_3 C42B_3 C43B_3 117.5(18) . . ? C46B_3 N7B_3 C50B_3 120.0 . . ? C46B_3 N7B_3 Cu9_3 129.6(10) . . ? C50B_3 N7B_3 Cu9_3 110.4(10) . . ? N7B_3 C46B_3 C47B_3 120.0 . . ? N7B_3 C46B_3 C45B_3 119.7(17) . . ? C47B_3 C46B_3 C45B_3 120.3(17) . . ? C46B_3 C47B_3 C48B_3 120.0 . . ? C49B_3 C48B_3 C47B_3 120.0 . . ? C50B_3 C49B_3 C48B_3 120.0 . . ? C50B_3 C49B_3 C51B_3 122.6(19) . . ? C48B_3 C49B_3 C51B_3 117.4(19) . . ? C54B_3 C50B_3 C49B_3 119.6(17) . . ? C54B_3 C50B_3 N7B_3 120.4(17) . . ? C49B_3 C50B_3 N7B_3 120.0 . . ? C54B_3 N8B_3 C57B_3 120.0 . . ? C54B_3 N8B_3 Cu9_3 114.2(12) . . ? C57B_3 N8B_3 Cu9_3 125.3(13) . . ? C50B_3 C54B_3 N8B_3 115.5(18) . . ? C50B_3 C54B_3 C53B_3 124.0(18) . . ? N8B_3 C54B_3 C53B_3 120.0 . . ? C54B_3 C53B_3 C55B_3 120.0 . . ? C54B_3 C53B_3 C52B_3 114(2) . . ? C55B_3 C53B_3 C52B_3 126(2) . . ? C56B_3 C55B_3 C53B_3 120.0 . . ? C57B_3 C56B_3 C55B_3 120.0 . . ? C56B_3 C57B_3 N8B_3 120.0 . . ? C56B_3 C57B_3 C58B_3 126(2) . . ? N8B_3 C57B_3 C58B_3 114(2) . . ? C60B_3 N9B_3 C64B_3 120.0 . . ? C60B_3 N9B_3 Cu9_3 127.5(13) . . ? C64B_3 N9B_3 Cu9_3 111.4(13) . . ? N9B_3 C60B_3 C61B_3 120.0 . . ? N9B_3 C60B_3 C59B_3 115(3) . . ? C61B_3 C60B_3 C59B_3 125(3) . . ? C62B_3 C61B_3 C60B_3 120.0 . . ? C61B_3 C62B_3 C63B_3 120.0 . . ? C65B_3 C63B_3 C64B_3 117.2(15) . . ? C65B_3 C63B_3 C62B_3 122.8(15) . . ? C64B_3 C63B_3 C62B_3 120.0 . . ? C68B_3 C64B_3 C63B_3 121.9(19) . . ? C68B_3 C64B_3 N9B_3 118.0(19) . . ? C63B_3 C64B_3 N9B_3 120.0 . . ? C68B_3 N10B_3 C71B_3 120.0 . . ? C68B_3 N10B_3 Cu9_3 110.5(11) . . ? C71B_3 N10B_3 Cu9_3 129.0(11) . . ? C64B_3 C68B_3 C67B_3 121.9(18) . . ? C64B_3 C68B_3 N10B_3 118.0(18) . . ? C67B_3 C68B_3 N10B_3 120.0 . . ? C69B_3 C67B_3 C68B_3 120.0 . . ? C69B_3 C67B_3 C66B_3 122.8(14) . . ? C68B_3 C67B_3 C66B_3 117.2(14) . . ? C67B_3 C69B_3 C70B_3 120.0 . . ? C71B_3 C70B_3 C69B_3 120.0 . . ? C70B_3 C71B_3 N10B_3 120.0 . . ? C70B_3 C71B_3 C72B_3 124.9(19) . . ? N10B_3 C71B_3 C72B_3 114.9(19) . . ? C75B_3 N11B_3 C79B_3 120.0 . . ? C75B_3 N11B_3 Cu7_3 130.1(8) . . ? C79B_3 N11B_3 Cu7_3 109.8(8) . . ? C76B_3 C75B_3 N11B_3 120.0 . . ? C76B_3 C75B_3 C74B_3 122.9(17) . . ? N11B_3 C75B_3 C74B_3 117.1(17) . . ? C75B_3 C76B_3 C77B_3 120.0 . . ? C78B_3 C77B_3 C76B_3 120.0 . . ? C79B_3 C78B_3 C77B_3 120.0 . . ? C79B_3 C78B_3 C80B_3 117.6(11) . . ? C77B_3 C78B_3 C80B_3 122.4(11) . . ? C83B_3 C79B_3 C78B_3 121.9(13) . . ? C83B_3 C79B_3 N11B_3 118.1(13) . . ? C78B_3 C79B_3 N11B_3 120.0 . . ? C83B_3 N12B_3 C86B_3 120.0 . . ? C83B_3 N12B_3 Cu7_3 110.6(9) . . ? C86B_3 N12B_3 Cu7_3 129.4(8) . . ? C79B_3 C83B_3 C82B_3 120.6(13) . . ? C79B_3 C83B_3 N12B_3 119.4(13) . . ? C82B_3 C83B_3 N12B_3 120.0 . . ? C83B_3 C82B_3 C84B_3 120.0 . . ? C83B_3 C82B_3 C81B_3 118.8(11) . . ? C84B_3 C82B_3 C81B_3 121.1(11) . . ? C85B_3 C84B_3 C82B_3 120.0 . . ? C84B_3 C85B_3 C86B_3 120.0 . . ? C85B_3 C86B_3 N12B_3 120.0 . . ? C85B_3 C86B_3 C87B_3 121.4(15) . . ? N12B_3 C86B_3 C87B_3 118.5(15) . . ? C8B_3 C7B_3 C5B_3 120.8(11) . . ? C7B_3 C8B_3 C9B_3 120.7(11) . . ? C13B_3 C14B_3 C15B_3 110.6(19) . . ? C14B_3 C15B_3 C16B_3 108.3(19) . . ? C17B_3 C16B_3 C15B_3 111(2) . . ? C23B_3 C22B_3 C20B_3 120(3) . . ? C22B_3 C23B_3 C24B_3 119(3) . . ? C37B_3 C36B_3 C34B_3 121.0(11) . . ? C36B_3 C37B_3 C38B_3 120.4(11) . . ? C42B_3 C43B_3 C44B_3 113(2) . . ? C45B_3 C44B_3 C43B_3 114(2) . . ? C44B_3 C45B_3 C46B_3 119(2) . . ? C52B_3 C51B_3 C49B_3 114(3) . . ? C51B_3 C52B_3 C53B_3 125(3) . . ? C66B_3 C65B_3 C63B_3 120.9(11) . . ? C65B_3 C66B_3 C67B_3 120.8(12) . . ? C73B_3 C72B_3 C71B_3 110(2) . . ? C72B_3 C73B_3 C74B_3 109(2) . . ? C75B_3 C74B_3 C73B_3 113(2) . . ? C81B_3 C80B_3 C78B_3 121.0(10) . . ? C80B_3 C81B_3 C82B_3 120.1(10) . . ? O6_4 As1_4 O1_4 176.2(9) . . ? O6_4 As1_4 O2_4 88.3(9) . . ? O1_4 As1_4 O2_4 88.1(8) . . ? O6_4 As1_4 O4_4 92.9(10) . . ? O1_4 As1_4 O4_4 90.8(10) . . ? O2_4 As1_4 O4_4 176.4(10) . . ? O6_4 As1_4 O3_4 89.0(9) . . ? O1_4 As1_4 O3_4 92.2(9) . . ? O2_4 As1_4 O3_4 88.6(9) . . ? O4_4 As1_4 O3_4 88.0(10) . . ? O6_4 As1_4 O5_4 86.6(9) . . ? O1_4 As1_4 O5_4 92.3(8) . . ? O2_4 As1_4 O5_4 93.7(8) . . ? O4_4 As1_4 O5_4 89.8(9) . . ? O3_4 As1_4 O5_4 175.0(9) . . ? C1_4 O1_4 As1_4 113.1(15) . . ? C6_4 O2_4 As1_4 107.7(14) . . ? C7_4 O3_4 As1_4 108.7(16) . . ? C12_4 O4_4 As1_4 106.8(17) . . ? C13_4 O5_4 As1_4 111.9(16) . . ? C18_4 O6_4 As1_4 109.7(16) . . ? O1_4 C1_4 C2_4 129.6(16) . . ? O1_4 C1_4 C6_4 110.4(16) . . ? C2_4 C1_4 C6_4 120.0 . . ? C3_4 C2_4 C1_4 120.0 . . ? C2_4 C3_4 C4_4 120.0 . . ? C5_4 C4_4 C3_4 120.0 . . ? C4_4 C5_4 C6_4 120.0 . . ? O2_4 C6_4 C5_4 119.8(15) . . ? O2_4 C6_4 C1_4 120.0(15) . . ? C5_4 C6_4 C1_4 120.0 . . ? O3_4 C7_4 C8_4 126.1(18) . . ? O3_4 C7_4 C12_4 113.8(18) . . ? C8_4 C7_4 C12_4 120.0 . . ? C7_4 C8_4 C9_4 120.0 . . ? C10_4 C9_4 C8_4 120.0 . . ? C11_4 C10_4 C9_4 120.0 . . ? C10_4 C11_4 C12_4 120.0 . . ? O4_4 C12_4 C11_4 122.2(18) . . ? O4_4 C12_4 C7_4 117.8(18) . . ? C11_4 C12_4 C7_4 120.0 . . ? O5_4 C13_4 C14_4 125(2) . . ? O5_4 C13_4 C18_4 115(2) . . ? C14_4 C13_4 C18_4 120.0 . . ? C13_4 C14_4 C15_4 120.0 . . ? C16_4 C15_4 C14_4 120.0 . . ? C15_4 C16_4 C17_4 120.00(5) . . ? C18_4 C17_4 C16_4 120.0 . . ? C17_4 C18_4 C13_4 120.0 . . ? C17_4 C18_4 O6_4 125.2(19) . . ? C13_4 C18_4 O6_4 114.7(19) . . ? O6A_5 As2_5 O2A_5 88.3(10) . . ? O6A_5 As2_5 O4A_5 96.5(10) . . ? O2A_5 As2_5 O4A_5 172.5(9) . . ? O6A_5 As2_5 O1A_5 175.9(10) . . ? O2A_5 As2_5 O1A_5 91.1(9) . . ? O4A_5 As2_5 O1A_5 84.6(10) . . ? O6A_5 As2_5 O5A_5 88.7(10) . . ? O2A_5 As2_5 O5A_5 94.2(8) . . ? O4A_5 As2_5 O5A_5 91.7(9) . . ? O1A_5 As2_5 O5A_5 87.2(9) . . ? O6A_5 As2_5 O3A_5 89.4(11) . . ? O2A_5 As2_5 O3A_5 87.1(10) . . ? O4A_5 As2_5 O3A_5 87.2(11) . . ? O1A_5 As2_5 O3A_5 94.7(10) . . ? O5A_5 As2_5 O3A_5 177.7(10) . . ? C1A_5 O1A_5 As2_5 106.9(16) . . ? C6A_5 O2A_5 As2_5 108.2(15) . . ? C7A_5 O3A_5 As2_5 105(2) . . ? C12A_5 O4A_5 As2_5 113.2(19) . . ? C13A_5 O5A_5 As2_5 112.0(16) . . ? C18A_5 O6A_5 As2_5 108.1(18) . . ? O1A_5 C1A_5 C2A_5 124.1(19) . . ? O1A_5 C1A_5 C6A_5 115.8(19) . . ? C2A_5 C1A_5 C6A_5 120.0 . . ? C1A_5 C2A_5 C3A_5 120.0 . . ? C2A_5 C3A_5 C4A_5 120.0 . . ? C5A_5 C4A_5 C3A_5 120.0 . . ? C6A_5 C5A_5 C4A_5 120.0 . . ? O2A_5 C6A_5 C5A_5 122.1(18) . . ? O2A_5 C6A_5 C1A_5 117.8(18) . . ? C5A_5 C6A_5 C1A_5 120.0 . . ? O3A_5 C7A_5 C8A_5 117(2) . . ? O3A_5 C7A_5 C12A_5 123(2) . . ? C8A_5 C7A_5 C12A_5 120.0 . . ? C7A_5 C8A_5 C9A_5 120.0 . . ? C10A_5 C9A_5 C8A_5 120.0 . . ? C11A_5 C10A_5 C9A_5 120.0 . . ? C10A_5 C11A_5 C12A_5 120.0 . . ? O4A_5 C12A_5 C11A_5 128(2) . . ? O4A_5 C12A_5 C7A_5 112(2) . . ? C11A_5 C12A_5 C7A_5 120.0 . . ? O5A_5 C13A_5 C14A_5 126.0(19) . . ? O5A_5 C13A_5 C18A_5 113.7(19) . . ? C14A_5 C13A_5 C18A_5 120.0 . . ? C13A_5 C14A_5 C15A_5 120.0 . . ? C16A_5 C15A_5 C14A_5 120.0 . . ? C15A_5 C16A_5 C17A_5 120.0 . . ? C18A_5 C17A_5 C16A_5 120.0 . . ? O6A_5 C18A_5 C17A_5 122.1(19) . . ? O6A_5 C18A_5 C13A_5 116.9(19) . . ? C17A_5 C18A_5 C13A_5 120.0 . . ? O2B_6 As3_6 O5B_6 92.4(9) . . ? O2B_6 As3_6 O4B_6 172.9(9) . . ? O5B_6 As3_6 O4B_6 93.4(10) . . ? O2B_6 As3_6 O3B_6 87.7(8) . . ? O5B_6 As3_6 O3B_6 174.7(9) . . ? O4B_6 As3_6 O3B_6 86.8(9) . . ? O2B_6 As3_6 O1B_6 87.3(9) . . ? O5B_6 As3_6 O1B_6 87.5(9) . . ? O4B_6 As3_6 O1B_6 88.9(10) . . ? O3B_6 As3_6 O1B_6 97.8(8) . . ? O2B_6 As3_6 O6B_6 89.3(9) . . ? O5B_6 As3_6 O6B_6 85.1(9) . . ? O4B_6 As3_6 O6B_6 95.2(9) . . ? O3B_6 As3_6 O6B_6 89.5(8) . . ? O1B_6 As3_6 O6B_6 171.7(9) . . ? C1B_6 O1B_6 As3_6 109.2(17) . . ? C6B_6 O2B_6 As3_6 110.7(16) . . ? C7B_6 O3B_6 As3_6 108.6(14) . . ? C12B_6 O4B_6 As3_6 110.4(17) . . ? C13B_6 O5B_6 As3_6 110.7(15) . . ? C18B_6 O6B_6 As3_6 112.0(16) . . ? O1B_6 C1B_6 C2B_6 125.3(19) . . ? O1B_6 C1B_6 C6B_6 114.6(19) . . ? C2B_6 C1B_6 C6B_6 120.0 . . ? C1B_6 C2B_6 C3B_6 120.0 . . ? C4B_6 C3B_6 C2B_6 120.0 . . ? C3B_6 C4B_6 C5B_6 120.0 . . ? C6B_6 C5B_6 C4B_6 120.0 . . ? O2B_6 C6B_6 C5B_6 122.4(18) . . ? O2B_6 C6B_6 C1B_6 117.5(18) . . ? C5B_6 C6B_6 C1B_6 120.0 . . ? C8B_6 C7B_6 C12B_6 120.0 . . ? C8B_6 C7B_6 O3B_6 124.2(18) . . ? C12B_6 C7B_6 O3B_6 115.8(18) . . ? C9B_6 C8B_6 C7B_6 120.0 . . ? C8B_6 C9B_6 C10B_6 120.0 . . ? C11B_6 C10B_6 C9B_6 120.0 . . ? C10B_6 C11B_6 C12B_6 120.0 . . ? O4B_6 C12B_6 C11B_6 125.7(19) . . ? O4B_6 C12B_6 C7B_6 114.3(19) . . ? C11B_6 C12B_6 C7B_6 120.0 . . ? C14B_6 C13B_6 C18B_6 120.0 . . ? C14B_6 C13B_6 O5B_6 124.0(16) . . ? C18B_6 C13B_6 O5B_6 115.8(16) . . ? C15B_6 C14B_6 C13B_6 120.0 . . ? C14B_6 C15B_6 C16B_6 120.0 . . ? C17B_6 C16B_6 C15B_6 120.0 . . ? C18B_6 C17B_6 C16B_6 120.0 . . ? O6B_6 C18B_6 C17B_6 124.2(17) . . ? O6B_6 C18B_6 C13B_6 115.6(17) . . ? C17B_6 C18B_6 C13B_6 120.0 . . ? O6C_7 As4_7 O4C_7 98.1(9) . . ? O6C_7 As4_7 O5C_7 88.8(10) . . ? O4C_7 As4_7 O5C_7 86.5(10) . . ? O6C_7 As4_7 O1C_7 177.9(10) . . ? O4C_7 As4_7 O1C_7 84.0(9) . . ? O5C_7 As4_7 O1C_7 91.3(10) . . ? O6C_7 As4_7 O2C_7 89.2(9) . . ? O4C_7 As4_7 O2C_7 172.3(9) . . ? O5C_7 As4_7 O2C_7 96.1(10) . . ? O1C_7 As4_7 O2C_7 88.7(10) . . ? O6C_7 As4_7 O3C_7 86.3(9) . . ? O4C_7 As4_7 O3C_7 88.4(9) . . ? O5C_7 As4_7 O3C_7 172.4(10) . . ? O1C_7 As4_7 O3C_7 93.8(9) . . ? O2C_7 As4_7 O3C_7 89.7(9) . . ? C1C_7 O1C_7 As4_7 105.1(16) . . ? C6C_7 O2C_7 As4_7 111.1(17) . . ? C7C_7 O3C_7 As4_7 108.0(16) . . ? C12C_7 O4C_7 As4_7 109.8(16) . . ? C13C_7 O5C_7 As4_7 106.7(19) . . ? C18C_7 O6C_7 As4_7 108.9(16) . . ? C2C_7 C1C_7 C6C_7 120.0 . . ? C2C_7 C1C_7 O1C_7 121.1(18) . . ? C6C_7 C1C_7 O1C_7 118.8(18) . . ? C3C_7 C2C_7 C1C_7 120.0 . . ? C2C_7 C3C_7 C4C_7 120.0 . . ? C5C_7 C4C_7 C3C_7 120.0 . . ? C6C_7 C5C_7 C4C_7 120.0 . . ? O2C_7 C6C_7 C5C_7 125.5(18) . . ? O2C_7 C6C_7 C1C_7 114.5(18) . . ? C5C_7 C6C_7 C1C_7 120.0 . . ? O3C_7 C7C_7 C8C_7 124.2(17) . . ? O3C_7 C7C_7 C12C_7 115.5(18) . . ? C8C_7 C7C_7 C12C_7 120.0 . . ? C7C_7 C8C_7 C9C_7 120.0 . . ? C10C_7 C9C_7 C8C_7 120.0 . . ? C11C_7 C10C_7 C9C_7 120.0 . . ? C12C_7 C11C_7 C10C_7 120.0 . . ? O4C_7 C12C_7 C11C_7 123.0(17) . . ? O4C_7 C12C_7 C7C_7 117.0(17) . . ? C11C_7 C12C_7 C7C_7 120.0 . . ? O5C_7 C13C_7 C14C_7 120(2) . . ? O5C_7 C13C_7 C18C_7 119(2) . . ? C14C_7 C13C_7 C18C_7 120.0 . . ? C15C_7 C14C_7 C13C_7 120.0 . . ? C14C_7 C15C_7 C16C_7 120.0 . . ? C17C_7 C16C_7 C15C_7 120.0 . . ? C16C_7 C17C_7 C18C_7 120.0 . . ? O6C_7 C18C_7 C17C_7 125.5(19) . . ? O6C_7 C18C_7 C13C_7 114.4(19) . . ? C17C_7 C18C_7 C13C_7 120.0 . . ? O2D_8 As5_8 O3D_8 88.4(9) . . ? O2D_8 As5_8 O1D_8 88.7(9) . . ? O3D_8 As5_8 O1D_8 93.3(8) . . ? O2D_8 As5_8 O5D_8 87.0(9) . . ? O3D_8 As5_8 O5D_8 90.6(9) . . ? O1D_8 As5_8 O5D_8 174.1(9) . . ? O2D_8 As5_8 O4D_8 175.7(9) . . ? O3D_8 As5_8 O4D_8 88.7(9) . . ? O1D_8 As5_8 O4D_8 88.3(9) . . ? O5D_8 As5_8 O4D_8 96.2(9) . . ? O2D_8 As5_8 O6D_8 94.6(9) . . ? O3D_8 As5_8 O6D_8 176.5(8) . . ? O1D_8 As5_8 O6D_8 88.5(8) . . ? O5D_8 As5_8 O6D_8 87.8(9) . . ? O4D_8 As5_8 O6D_8 88.4(9) . . ? C1D_8 O1D_8 As5_8 107.9(15) . . ? C6D_8 O2D_8 As5_8 111.8(16) . . ? C7D_8 O3D_8 As5_8 111.2(15) . . ? C12D_8 O4D_8 As5_8 107.1(16) . . ? C13D_8 O5D_8 As5_8 114.2(17) . . ? C18D_8 O6D_8 As5_8 103.4(15) . . ? O1D_8 C1D_8 C2D_8 121.8(17) . . ? O1D_8 C1D_8 C6D_8 118.1(17) . . ? C2D_8 C1D_8 C6D_8 120.0 . . ? C3D_8 C2D_8 C1D_8 120.0 . . ? C2D_8 C3D_8 C4D_8 120.0 . . ? C5D_8 C4D_8 C3D_8 120.0 . . ? C6D_8 C5D_8 C4D_8 120.0 . . ? O2D_8 C6D_8 C5D_8 127.0(17) . . ? O2D_8 C6D_8 C1D_8 112.9(17) . . ? C5D_8 C6D_8 C1D_8 120.0 . . ? O3D_8 C7D_8 C8D_8 125.6(18) . . ? O3D_8 C7D_8 C12D_8 114.2(18) . . ? C8D_8 C7D_8 C12D_8 120.0 . . ? C7D_8 C8D_8 C9D_8 120.0 . . ? C10D_8 C9D_8 C8D_8 120.0 . . ? C9D_8 C10D_8 C11D_8 120.0 . . ? C12D_8 C11D_8 C10D_8 120.0 . . ? O4D_8 C12D_8 C11D_8 122.3(19) . . ? O4D_8 C12D_8 C7D_8 117.1(19) . . ? C11D_8 C12D_8 C7D_8 120.0 . . ? O5D_8 C13D_8 C14D_8 127.2(19) . . ? O5D_8 C13D_8 C18D_8 112.7(19) . . ? C14D_8 C13D_8 C18D_8 120.0 . . ? C15D_8 C14D_8 C13D_8 120.0 . . ? C14D_8 C15D_8 C16D_8 120.0 . . ? C17D_8 C16D_8 C15D_8 120.0 . . ? C16D_8 C17D_8 C18D_8 120.0 . . ? C17D_8 C18D_8 C13D_8 120.0 . . ? C17D_8 C18D_8 O6D_8 119.7(17) . . ? C13D_8 C18D_8 O6D_8 120.3(17) . . ? O5E_9 As6_9 O3E_9 89.2(9) . . ? O5E_9 As6_9 O4E_9 88.8(9) . . ? O3E_9 As6_9 O4E_9 88.6(9) . . ? O5E_9 As6_9 O1E_9 179.3(9) . . ? O3E_9 As6_9 O1E_9 91.4(8) . . ? O4E_9 As6_9 O1E_9 91.5(9) . . ? O5E_9 As6_9 O6E_9 91.6(9) . . ? O3E_9 As6_9 O6E_9 176.9(9) . . ? O4E_9 As6_9 O6E_9 88.4(9) . . ? O1E_9 As6_9 O6E_9 87.8(9) . . ? O5E_9 As6_9 O2E_9 90.8(8) . . ? O3E_9 As6_9 O2E_9 90.5(8) . . ? O4E_9 As6_9 O2E_9 179.0(10) . . ? O1E_9 As6_9 O2E_9 89.0(8) . . ? O6E_9 As6_9 O2E_9 92.5(8) . . ? C1E_9 O1E_9 As6_9 109.4(14) . . ? C6E_9 O2E_9 As6_9 105.8(13) . . ? C7E_9 O3E_9 As6_9 108.5(15) . . ? C12E_9 O4E_9 As6_9 107.6(15) . . ? C13E_9 O5E_9 As6_9 108.0(16) . . ? C18E_9 O6E_9 As6_9 104.3(15) . . ? O1E_9 C1E_9 C2E_9 124.4(16) . . ? O1E_9 C1E_9 C6E_9 115.5(16) . . ? C2E_9 C1E_9 C6E_9 120.0 . . ? C1E_9 C2E_9 C3E_9 120.0 . . ? C4E_9 C3E_9 C2E_9 120.0 . . ? C5E_9 C4E_9 C3E_9 120.0 . . ? C4E_9 C5E_9 C6E_9 120.0 . . ? C5E_9 C6E_9 C1E_9 120.0 . . ? C5E_9 C6E_9 O2E_9 123.2(15) . . ? C1E_9 C6E_9 O2E_9 116.4(15) . . ? O3E_9 C7E_9 C8E_9 123.1(17) . . ? O3E_9 C7E_9 C12E_9 116.8(17) . . ? C8E_9 C7E_9 C12E_9 120.0 . . ? C7E_9 C8E_9 C9E_9 120.0 . . ? C10E_9 C9E_9 C8E_9 120.0 . . ? C9E_9 C10E_9 C11E_9 120.0 . . ? C12E_9 C11E_9 C10E_9 120.0 . . ? O4E_9 C12E_9 C11E_9 124.5(16) . . ? O4E_9 C12E_9 C7E_9 115.3(16) . . ? C11E_9 C12E_9 C7E_9 120.0 . . ? O5E_9 C13E_9 C14E_9 124.1(18) . . ? O5E_9 C13E_9 C18E_9 115.9(18) . . ? C14E_9 C13E_9 C18E_9 120.0 . . ? C13E_9 C14E_9 C15E_9 120.0 . . ? C14E_9 C15E_9 C16E_9 120.0 . . ? C15E_9 C16E_9 C17E_9 120.0 . . ? C18E_9 C17E_9 C16E_9 120.0 . . ? C17E_9 C18E_9 C13E_9 120.0 . . ? C17E_9 C18E_9 O6E_9 120.9(17) . . ? C13E_9 C18E_9 O6E_9 118.3(17) . . ? O1F_10 As7_10 O3F_10 93.4(9) . . ? O1F_10 As7_10 O5F_10 175.5(9) . . ? O3F_10 As7_10 O5F_10 91.1(9) . . ? O1F_10 As7_10 O4F_10 87.6(9) . . ? O3F_10 As7_10 O4F_10 84.8(9) . . ? O5F_10 As7_10 O4F_10 92.8(9) . . ? O1F_10 As7_10 O6F_10 86.5(9) . . ? O3F_10 As7_10 O6F_10 175.6(9) . . ? O5F_10 As7_10 O6F_10 89.1(9) . . ? O4F_10 As7_10 O6F_10 90.8(9) . . ? O1F_10 As7_10 O2F_10 86.9(9) . . ? O3F_10 As7_10 O2F_10 90.7(9) . . ? O5F_10 As7_10 O2F_10 93.0(9) . . ? O4F_10 As7_10 O2F_10 172.7(9) . . ? O6F_10 As7_10 O2F_10 93.7(9) . . ? C1F_10 O1F_10 As7_10 113.5(15) . . ? C6F_10 O2F_10 As7_10 108.4(15) . . ? C7F_10 O3F_10 As7_10 115.5(16) . . ? C12F_10 O4F_10 As7_10 112.0(15) . . ? C13F_10 O5F_10 As7_10 111.0(17) . . ? C18F_10 O6F_10 As7_10 106.1(15) . . ? O1F_10 C1F_10 C2F_10 128.7(15) . . ? O1F_10 C1F_10 C6F_10 111.3(15) . . ? C2F_10 C1F_10 C6F_10 120.0 . . ? C1F_10 C2F_10 C3F_10 120.0 . . ? C4F_10 C3F_10 C2F_10 120.0 . . ? C5F_10 C4F_10 C3F_10 120.0 . . ? C4F_10 C5F_10 C6F_10 120.0 . . ? O2F_10 C6F_10 C5F_10 120.4(16) . . ? O2F_10 C6F_10 C1F_10 119.2(16) . . ? C5F_10 C6F_10 C1F_10 120.0 . . ? C8F_10 C7F_10 C12F_10 120.0 . . ? C8F_10 C7F_10 O3F_10 130.2(17) . . ? C12F_10 C7F_10 O3F_10 109.8(17) . . ? C7F_10 C8F_10 C9F_10 120.0 . . ? C10F_10 C9F_10 C8F_10 120.0 . . ? C11F_10 C10F_10 C9F_10 120.0 . . ? C12F_10 C11F_10 C10F_10 120.0 . . ? O4F_10 C12F_10 C11F_10 124.2(17) . . ? O4F_10 C12F_10 C7F_10 115.5(17) . . ? C11F_10 C12F_10 C7F_10 120.0 . . ? O5F_10 C13F_10 C14F_10 125(2) . . ? O5F_10 C13F_10 C18F_10 115(2) . . ? C14F_10 C13F_10 C18F_10 120.0 . . ? C13F_10 C14F_10 C15F_10 120.0 . . ? C16F_10 C15F_10 C14F_10 120.0 . . ? C15F_10 C16F_10 C17F_10 120.0 . . ? C18F_10 C17F_10 C16F_10 120.0 . . ? O6F_10 C18F_10 C17F_10 121.5(18) . . ? O6F_10 C18F_10 C13F_10 118.4(18) . . ? C17F_10 C18F_10 C13F_10 120.0 . . ? O1G_11 As8_11 O2G_11 90.1(9) . . ? O1G_11 As8_11 O6G_11 175.8(10) . . ? O2G_11 As8_11 O6G_11 86.2(11) . . ? O1G_11 As8_11 O3G_11 94.8(9) . . ? O2G_11 As8_11 O3G_11 89.7(10) . . ? O6G_11 As8_11 O3G_11 87.3(11) . . ? O1G_11 As8_11 O4G_11 85.7(9) . . ? O2G_11 As8_11 O4G_11 175.8(10) . . ? O6G_11 As8_11 O4G_11 98.0(10) . . ? O3G_11 As8_11 O4G_11 90.3(10) . . ? O1G_11 As8_11 O5G_11 87.7(9) . . ? O2G_11 As8_11 O5G_11 93.1(10) . . ? O6G_11 As8_11 O5G_11 90.4(11) . . ? O3G_11 As8_11 O5G_11 176.3(10) . . ? O4G_11 As8_11 O5G_11 87.1(9) . . ? O1G_11 As8_11 C13G_11 115.2(9) . . ? O2G_11 As8_11 C13G_11 85.1(10) . . ? O6G_11 As8_11 C13G_11 62.4(12) . . ? O3G_11 As8_11 C13G_11 149.5(10) . . ? O4G_11 As8_11 C13G_11 97.0(10) . . ? O5G_11 As8_11 C13G_11 28.8(9) . . ? C1G_11 O1G_11 As8_11 112.5(14) . . ? C6G_11 O2G_11 As8_11 106.9(16) . . ? C7G_11 O3G_11 As8_11 108.2(17) . . ? C12G_11 O4G_11 As8_11 105.0(15) . . ? C13G_11 O5G_11 As8_11 109(2) . . ? C13G_11 O5G_11 C14G_11 29.1(16) . . ? As8_11 O5G_11 C14G_11 136.2(12) . . ? C18G_11 O6G_11 As8_11 107(2) . . ? O1G_11 C1G_11 C2G_11 127.0(17) . . ? O1G_11 C1G_11 C6G_11 113.0(17) . . ? C2G_11 C1G_11 C6G_11 120.0 . . ? C1G_11 C2G_11 C3G_11 120.0 . . ? C4G_11 C3G_11 C2G_11 120.0 . . ? C3G_11 C4G_11 C5G_11 120.0 . . ? C6G_11 C5G_11 C4G_11 120.0 . . ? C5G_11 C6G_11 C1G_11 120.0 . . ? C5G_11 C6G_11 O2G_11 125.0(17) . . ? C1G_11 C6G_11 O2G_11 115.0(17) . . ? O3G_11 C7G_11 C8G_11 124.4(19) . . ? O3G_11 C7G_11 C12G_11 115.6(19) . . ? C8G_11 C7G_11 C12G_11 120.0 . . ? C7G_11 C8G_11 C9G_11 120.0 . . ? C8G_11 C9G_11 C10G_11 120.0 . . ? C9G_11 C10G_11 C11G_11 120.0 . . ? C10G_11 C11G_11 C12G_11 120.0 . . ? C11G_11 C12G_11 C7G_11 120.0 . . ? C11G_11 C12G_11 O4G_11 122.9(17) . . ? C7G_11 C12G_11 O4G_11 116.8(17) . . ? O5G_11 C13G_11 C14G_11 123(3) . . ? O5G_11 C13G_11 C18G_11 117(3) . . ? C14G_11 C13G_11 C18G_11 120.0 . . ? O5G_11 C13G_11 As8_11 42.1(14) . . ? C14G_11 C13G_11 As8_11 159.1(19) . . ? C18G_11 C13G_11 As8_11 75.3(19) . . ? C15G_11 C14G_11 C13G_11 120.0 . . ? C15G_11 C14G_11 O5G_11 147.6(15) . . ? C13G_11 C14G_11 O5G_11 28.2(15) . . ? C14G_11 C15G_11 C16G_11 120.0 . . ? C17G_11 C16G_11 C15G_11 120.0 . . ? C18G_11 C17G_11 C16G_11 120.0 . . ? C17G_11 C18G_11 C13G_11 120.0 . . ? C17G_11 C18G_11 O6G_11 124(3) . . ? C13G_11 C18G_11 O6G_11 115(3) . . ? O6H_12 As9_12 O2H_12 91.6(12) . . ? O6H_12 As9_12 O3H_12 95.7(13) . . ? O2H_12 As9_12 O3H_12 91.3(8) . . ? O6H_12 As9_12 O1H_12 90.6(13) . . ? O2H_12 As9_12 O1H_12 85.1(10) . . ? O3H_12 As9_12 O1H_12 172.9(10) . . ? O6H_12 As9_12 O5H_12 95.6(14) . . ? O2H_12 As9_12 O5H_12 171.9(11) . . ? O3H_12 As9_12 O5H_12 91.8(11) . . ? O1H_12 As9_12 O5H_12 91.0(12) . . ? O6H_12 As9_12 O4H_12 177.3(13) . . ? O2H_12 As9_12 O4H_12 91.0(9) . . ? O3H_12 As9_12 O4H_12 85.0(10) . . ? O1H_12 As9_12 O4H_12 88.9(11) . . ? O5H_12 As9_12 O4H_12 81.8(12) . . ? O6H_12 As9_12 C13H_12 59.7(15) . . ? O2H_12 As9_12 C13H_12 151.1(11) . . ? O3H_12 As9_12 C13H_12 94.6(11) . . ? O1H_12 As9_12 C13H_12 91.5(12) . . ? O5H_12 As9_12 C13H_12 35.8(12) . . ? O4H_12 As9_12 C13H_12 117.7(12) . . ? C1H_12 O1H_12 As9_12 110(2) . . ? C6H_12 O2H_12 As9_12 115.6(15) . . ? C7H_12 O3H_12 As9_12 107.5(17) . . ? C12H_12 O4H_12 As9_12 114(2) . . ? C13H_12 O5H_12 As9_12 92(2) . . ? As9_12 O6H_12 C18H_12 122(3) . . ? O1H_12 C1H_12 C2H_12 123(2) . . ? O1H_12 C1H_12 C6H_12 117(2) . . ? C2H_12 C1H_12 C6H_12 120.0 . . ? C1H_12 C2H_12 C3H_12 120.0 . . ? C4H_12 C3H_12 C2H_12 120.0 . . ? C5H_12 C4H_12 C3H_12 120.0 . . ? C6H_12 C5H_12 C4H_12 120.0 . . ? O2H_12 C6H_12 C5H_12 129.2(17) . . ? O2H_12 C6H_12 C1H_12 110.8(17) . . ? C5H_12 C6H_12 C1H_12 120.0 . . ? C8H_12 C7H_12 C12H_12 120.0 . . ? C8H_12 C7H_12 O3H_12 116(2) . . ? C12H_12 C7H_12 O3H_12 122(2) . . ? C9H_12 C8H_12 C7H_12 120.0 . . ? C8H_12 C9H_12 C10H_12 120.0 . . ? C11H_12 C10H_12 C9H_12 120.0 . . ? C10H_12 C11H_12 C12H_12 120.0 . . ? O4H_12 C12H_12 C11H_12 131(2) . . ? O4H_12 C12H_12 C7H_12 109(2) . . ? C11H_12 C12H_12 C7H_12 120.0 . . ? O5H_12 C13H_12 C14H_12 107(3) . . ? O5H_12 C13H_12 C18H_12 133(3) . . ? C14H_12 C13H_12 C18H_12 120.0 . . ? O5H_12 C13H_12 As9_12 52.5(16) . . ? C14H_12 C13H_12 As9_12 159(2) . . ? C18H_12 C13H_12 As9_12 81(2) . . ? C15H_12 C14H_12 C13H_12 120.0 . . ? C14H_12 C15H_12 C16H_12 120.0 . . ? C17H_12 C16H_12 C15H_12 120.0 . . ? C16H_12 C17H_12 C18H_12 120.0 . . ? C17H_12 C18H_12 C13H_12 120.0 . . ? C17H_12 C18H_12 O6H_12 143(3) . . ? C13H_12 C18H_12 O6H_12 95(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C6_1 N1_1 C2_1 C3_1 0.0 . . . . ? Cu1_1 N1_1 C2_1 C3_1 -175.4(14) . . . . ? C6_1 N1_1 C2_1 C1_1 175.6(19) . . . . ? Cu1_1 N1_1 C2_1 C1_1 0.2(19) . . . . ? N1_1 C2_1 C3_1 C4_1 0.0 . . . . ? C1_1 C2_1 C3_1 C4_1 -175(2) . . . . ? C2_1 C3_1 C4_1 C5_1 0.0 . . . . ? C3_1 C4_1 C5_1 C6_1 0.0 . . . . ? C3_1 C4_1 C5_1 C7_1 178(2) . . . . ? C4_1 C5_1 C6_1 C10_1 171(2) . . . . ? C7_1 C5_1 C6_1 C10_1 -7(2) . . . . ? C4_1 C5_1 C6_1 N1_1 0.0 . . . . ? C7_1 C5_1 C6_1 N1_1 -178(2) . . . . ? C2_1 N1_1 C6_1 C10_1 -171(2) . . . . ? Cu1_1 N1_1 C6_1 C10_1 5.0(17) . . . . ? C2_1 N1_1 C6_1 C5_1 0.0 . . . . ? Cu1_1 N1_1 C6_1 C5_1 176.1(12) . . . . ? C5_1 C6_1 C10_1 C9_1 4(2) . . . . ? N1_1 C6_1 C10_1 C9_1 175.4(11) . . . . ? C5_1 C6_1 C10_1 N2_1 -176.6(10) . . . . ? N1_1 C6_1 C10_1 N2_1 -5(2) . . . . ? C13_1 N2_1 C10_1 C6_1 -179.3(18) . . . . ? Cu1_1 N2_1 C10_1 C6_1 2.9(16) . . . . ? C13_1 N2_1 C10_1 C9_1 0.0 . . . . ? Cu1_1 N2_1 C10_1 C9_1 -177.8(11) . . . . ? C6_1 C10_1 C9_1 C11_1 179(2) . . . . ? N2_1 C10_1 C9_1 C11_1 0.0 . . . . ? C6_1 C10_1 C9_1 C8_1 4(2) . . . . ? N2_1 C10_1 C9_1 C8_1 -175(2) . . . . ? C10_1 C9_1 C11_1 C12_1 0.0 . . . . ? C8_1 C9_1 C11_1 C12_1 175(2) . . . . ? C9_1 C11_1 C12_1 C13_1 0.0 . . . . ? C11_1 C12_1 C13_1 N2_1 0.0 . . . . ? C11_1 C12_1 C13_1 C14_1 180(2) . . . . ? C10_1 N2_1 C13_1 C12_1 0.0 . . . . ? Cu1_1 N2_1 C13_1 C12_1 177.4(13) . . . . ? C10_1 N2_1 C13_1 C14_1 -179(2) . . . . ? Cu1_1 N2_1 C13_1 C14_1 -2(2) . . . . ? C21_1 N3_1 C17_1 C18_1 0.0 . . . . ? Cu2_1 N3_1 C17_1 C18_1 -179.9(12) . . . . ? C21_1 N3_1 C17_1 C16_1 179.2(18) . . . . ? Cu2_1 N3_1 C17_1 C16_1 -0.6(19) . . . . ? N3_1 C17_1 C18_1 C19_1 0.0 . . . . ? C16_1 C17_1 C18_1 C19_1 -179.2(19) . . . . ? C17_1 C18_1 C19_1 C20_1 0.0 . . . . ? C18_1 C19_1 C20_1 C21_1 0.0 . . . . ? C18_1 C19_1 C20_1 C22_1 172.0(19) . . . . ? C19_1 C20_1 C21_1 C25_1 177.1(17) . . . . ? C22_1 C20_1 C21_1 C25_1 4.6(19) . . . . ? C19_1 C20_1 C21_1 N3_1 0.0 . . . . ? C22_1 C20_1 C21_1 N3_1 -172.5(18) . . . . ? C17_1 N3_1 C21_1 C25_1 -177.1(17) . . . . ? Cu2_1 N3_1 C21_1 C25_1 2.8(15) . . . . ? C17_1 N3_1 C21_1 C20_1 0.0 . . . . ? Cu2_1 N3_1 C21_1 C20_1 179.9(10) . . . . ? C20_1 C21_1 C25_1 C24_1 -0.3(19) . . . . ? N3_1 C21_1 C25_1 C24_1 176.8(10) . . . . ? C20_1 C21_1 C25_1 N4_1 -178.1(10) . . . . ? N3_1 C21_1 C25_1 N4_1 -1.0(19) . . . . ? C28_1 N4_1 C25_1 C21_1 177.9(17) . . . . ? Cu2_1 N4_1 C25_1 C21_1 -1.3(16) . . . . ? C28_1 N4_1 C25_1 C24_1 0.0 . . . . ? Cu2_1 N4_1 C25_1 C24_1 -179.2(11) . . . . ? C21_1 C25_1 C24_1 C26_1 -177.8(19) . . . . ? N4_1 C25_1 C24_1 C26_1 0.0 . . . . ? C21_1 C25_1 C24_1 C23_1 -1(2) . . . . ? N4_1 C25_1 C24_1 C23_1 177(2) . . . . ? C25_1 C24_1 C26_1 C27_1 0.0 . . . . ? C23_1 C24_1 C26_1 C27_1 -177(2) . . . . ? C24_1 C26_1 C27_1 C28_1 0.0 . . . . ? C26_1 C27_1 C28_1 N4_1 0.0 . . . . ? C26_1 C27_1 C28_1 C29_1 173(2) . . . . ? C25_1 N4_1 C28_1 C27_1 0.0 . . . . ? Cu2_1 N4_1 C28_1 C27_1 179.1(13) . . . . ? C25_1 N4_1 C28_1 C29_1 -174(2) . . . . ? Cu2_1 N4_1 C28_1 C29_1 5(2) . . . . ? C35_1 N5_1 C31_1 C32_1 0.0 . . . . ? Cu2_1 N5_1 C31_1 C32_1 -170.4(13) . . . . ? C35_1 N5_1 C31_1 C30_1 -175(2) . . . . ? Cu2_1 N5_1 C31_1 C30_1 14(2) . . . . ? N5_1 C31_1 C32_1 C33_1 0.0 . . . . ? C30_1 C31_1 C32_1 C33_1 175(2) . . . . ? C31_1 C32_1 C33_1 C34_1 0.0 . . . . ? C32_1 C33_1 C34_1 C35_1 0.0 . . . . ? C32_1 C33_1 C34_1 C36_1 -174(3) . . . . ? C33_1 C34_1 C35_1 C39_1 179.5(18) . . . . ? C36_1 C34_1 C35_1 C39_1 -6(2) . . . . ? C33_1 C34_1 C35_1 N5_1 0.0 . . . . ? C36_1 C34_1 C35_1 N5_1 174(2) . . . . ? C31_1 N5_1 C35_1 C39_1 -179.5(18) . . . . ? Cu2_1 N5_1 C35_1 C39_1 -7.7(16) . . . . ? C31_1 N5_1 C35_1 C34_1 0.0 . . . . ? Cu2_1 N5_1 C35_1 C34_1 171.8(11) . . . . ? C34_1 C35_1 C39_1 N6_1 -171.1(11) . . . . ? N5_1 C35_1 C39_1 N6_1 8(2) . . . . ? C34_1 C35_1 C39_1 C38_1 7(2) . . . . ? N5_1 C35_1 C39_1 C38_1 -173.1(11) . . . . ? C42_1 N6_1 C39_1 C35_1 178.5(19) . . . . ? Cu2_1 N6_1 C39_1 C35_1 -4.5(17) . . . . ? C42_1 N6_1 C39_1 C38_1 0.0 . . . . ? Cu2_1 N6_1 C39_1 C38_1 177.0(12) . . . . ? C35_1 C39_1 C38_1 C40_1 -178.5(19) . . . . ? N6_1 C39_1 C38_1 C40_1 0.0 . . . . ? C35_1 C39_1 C38_1 C37_1 -2(2) . . . . ? N6_1 C39_1 C38_1 C37_1 176(2) . . . . ? C39_1 C38_1 C40_1 C41_1 0.0 . . . . ? C37_1 C38_1 C40_1 C41_1 -176(3) . . . . ? C38_1 C40_1 C41_1 C42_1 0.0 . . . . ? C40_1 C41_1 C42_1 N6_1 0.0 . . . . ? C40_1 C41_1 C42_1 C43_1 -179(2) . . . . ? C39_1 N6_1 C42_1 C41_1 0.0 . . . . ? Cu2_1 N6_1 C42_1 C41_1 -176.2(15) . . . . ? C39_1 N6_1 C42_1 C43_1 179(2) . . . . ? Cu2_1 N6_1 C42_1 C43_1 3(2) . . . . ? C50_1 N7_1 C46_1 C47_1 0.0 . . . . ? Cu3_1 N7_1 C46_1 C47_1 -179.3(14) . . . . ? C50_1 N7_1 C46_1 C45_1 179(2) . . . . ? Cu3_1 N7_1 C46_1 C45_1 0(2) . . . . ? N7_1 C46_1 C47_1 C48_1 0.0 . . . . ? C45_1 C46_1 C47_1 C48_1 -179(2) . . . . ? C46_1 C47_1 C48_1 C49_1 0.0 . . . . ? C47_1 C48_1 C49_1 C50_1 0.0 . . . . ? C47_1 C48_1 C49_1 C51_1 -178(3) . . . . ? C48_1 C49_1 C50_1 C54_1 176(2) . . . . ? C51_1 C49_1 C50_1 C54_1 -6(3) . . . . ? C48_1 C49_1 C50_1 N7_1 0.0 . . . . ? C51_1 C49_1 C50_1 N7_1 178(3) . . . . ? C46_1 N7_1 C50_1 C54_1 -176(2) . . . . ? Cu3_1 N7_1 C50_1 C54_1 3.3(19) . . . . ? C46_1 N7_1 C50_1 C49_1 0.0 . . . . ? Cu3_1 N7_1 C50_1 C49_1 179.4(12) . . . . ? C49_1 C50_1 C54_1 C53_1 2(2) . . . . ? N7_1 C50_1 C54_1 C53_1 178.2(13) . . . . ? C49_1 C50_1 C54_1 N8_1 179.0(14) . . . . ? N7_1 C50_1 C54_1 N8_1 -5(3) . . . . ? C57_1 N8_1 C54_1 C50_1 -177(2) . . . . ? Cu3_1 N8_1 C54_1 C50_1 4(2) . . . . ? C57_1 N8_1 C54_1 C53_1 0.0 . . . . ? Cu3_1 N8_1 C54_1 C53_1 -179.0(15) . . . . ? C50_1 C54_1 C53_1 C52_1 -3(3) . . . . ? N8_1 C54_1 C53_1 C52_1 -180(3) . . . . ? C50_1 C54_1 C53_1 C55_1 177(2) . . . . ? N8_1 C54_1 C53_1 C55_1 0.0 . . . . ? C52_1 C53_1 C55_1 C56_1 180(4) . . . . ? C54_1 C53_1 C55_1 C56_1 0.0 . . . . ? C53_1 C55_1 C56_1 C57_1 0.0 . . . . ? C55_1 C56_1 C57_1 N8_1 0.0 . . . . ? C55_1 C56_1 C57_1 C58_1 -178(3) . . . . ? C54_1 N8_1 C57_1 C56_1 0.0 . . . . ? Cu3_1 N8_1 C57_1 C56_1 178.8(18) . . . . ? C54_1 N8_1 C57_1 C58_1 178(3) . . . . ? Cu3_1 N8_1 C57_1 C58_1 -3(3) . . . . ? C64_1 N9_1 C60_1 C61_1 0.0 . . . . ? Cu3_1 N9_1 C60_1 C61_1 -165.2(16) . . . . ? C64_1 N9_1 C60_1 C59_1 -180(2) . . . . ? Cu3_1 N9_1 C60_1 C59_1 15(2) . . . . ? N9_1 C60_1 C61_1 C62_1 0.0 . . . . ? C59_1 C60_1 C61_1 C62_1 180(3) . . . . ? C60_1 C61_1 C62_1 C63_1 0.0 . . . . ? C61_1 C62_1 C63_1 C64_1 0.0 . . . . ? C61_1 C62_1 C63_1 C65_1 -180(3) . . . . ? C62_1 C63_1 C64_1 N9_1 0.0 . . . . ? C65_1 C63_1 C64_1 N9_1 180(2) . . . . ? C62_1 C63_1 C64_1 C68_1 176(2) . . . . ? C65_1 C63_1 C64_1 C68_1 -5(2) . . . . ? C60_1 N9_1 C64_1 C63_1 0.0 . . . . ? Cu3_1 N9_1 C64_1 C63_1 167.3(14) . . . . ? C60_1 N9_1 C64_1 C68_1 -176(2) . . . . ? Cu3_1 N9_1 C64_1 C68_1 -8.5(18) . . . . ? C71_1 N10_1 C68_1 C67_1 0.0 . . . . ? Cu3_1 N10_1 C68_1 C67_1 -176.5(12) . . . . ? C71_1 N10_1 C68_1 C64_1 -178.6(19) . . . . ? Cu3_1 N10_1 C68_1 C64_1 4.9(18) . . . . ? C63_1 C64_1 C68_1 N10_1 -173.2(12) . . . . ? N9_1 C64_1 C68_1 N10_1 2(2) . . . . ? C63_1 C64_1 C68_1 C67_1 8(2) . . . . ? N9_1 C64_1 C68_1 C67_1 -176.1(12) . . . . ? N10_1 C68_1 C67_1 C69_1 0.0 . . . . ? C64_1 C68_1 C67_1 C69_1 179(2) . . . . ? N10_1 C68_1 C67_1 C66_1 178(2) . . . . ? C64_1 C68_1 C67_1 C66_1 -4(2) . . . . ? C68_1 C67_1 C69_1 C70_1 0.0 . . . . ? C66_1 C67_1 C69_1 C70_1 -177(2) . . . . ? C67_1 C69_1 C70_1 C71_1 0.0 . . . . ? C69_1 C70_1 C71_1 N10_1 0.0 . . . . ? C69_1 C70_1 C71_1 C72_1 -177(2) . . . . ? C68_1 N10_1 C71_1 C70_1 0.0 . . . . ? Cu3_1 N10_1 C71_1 C70_1 175.9(14) . . . . ? C68_1 N10_1 C71_1 C72_1 177(2) . . . . ? Cu3_1 N10_1 C71_1 C72_1 -7(2) . . . . ? C79_1 N11_1 C75_1 C76_1 0.0 . . . . ? Cu1_1 N11_1 C75_1 C76_1 172.8(13) . . . . ? C79_1 N11_1 C75_1 C74_1 176.5(18) . . . . ? Cu1_1 N11_1 C75_1 C74_1 -10.7(19) . . . . ? N11_1 C75_1 C76_1 C77_1 0.0 . . . . ? C74_1 C75_1 C76_1 C77_1 -176(2) . . . . ? C75_1 C76_1 C77_1 C78_1 0.0 . . . . ? C76_1 C77_1 C78_1 C79_1 0.0 . . . . ? C76_1 C77_1 C78_1 C80_1 -176(2) . . . . ? C77_1 C78_1 C79_1 C83_1 178.3(19) . . . . ? C80_1 C78_1 C79_1 C83_1 -5(2) . . . . ? C77_1 C78_1 C79_1 N11_1 0.0 . . . . ? C80_1 C78_1 C79_1 N11_1 177(2) . . . . ? C75_1 N11_1 C79_1 C83_1 -178.4(18) . . . . ? Cu1_1 N11_1 C79_1 C83_1 7.6(16) . . . . ? C75_1 N11_1 C79_1 C78_1 0.0 . . . . ? Cu1_1 N11_1 C79_1 C78_1 -174.0(11) . . . . ? C78_1 C79_1 C83_1 C82_1 2.3(19) . . . . ? N11_1 C79_1 C83_1 C82_1 -179.3(10) . . . . ? C78_1 C79_1 C83_1 N12_1 175.2(10) . . . . ? N11_1 C79_1 C83_1 N12_1 -6.5(19) . . . . ? C86_1 N12_1 C83_1 C79_1 -173.0(17) . . . . ? Cu1_1 N12_1 C83_1 C79_1 1.8(16) . . . . ? C86_1 N12_1 C83_1 C82_1 0.0 . . . . ? Cu1_1 N12_1 C83_1 C82_1 174.8(11) . . . . ? C79_1 C83_1 C82_1 C84_1 172.7(18) . . . . ? N12_1 C83_1 C82_1 C84_1 0.0 . . . . ? C79_1 C83_1 C82_1 C81_1 0(2) . . . . ? N12_1 C83_1 C82_1 C81_1 -173(2) . . . . ? C83_1 C82_1 C84_1 C85_1 0.0 . . . . ? C81_1 C82_1 C84_1 C85_1 173(2) . . . . ? C82_1 C84_1 C85_1 C86_1 0.0 . . . . ? C84_1 C85_1 C86_1 N12_1 0.0 . . . . ? C84_1 C85_1 C86_1 C87_1 -178(2) . . . . ? C83_1 N12_1 C86_1 C85_1 0.0 . . . . ? Cu1_1 N12_1 C86_1 C85_1 -173.7(13) . . . . ? C83_1 N12_1 C86_1 C87_1 178(2) . . . . ? Cu1_1 N12_1 C86_1 C87_1 4(2) . . . . ? C4_1 C5_1 C7_1 C8_1 -176(2) . . . . ? C6_1 C5_1 C7_1 C8_1 2(4) . . . . ? C10_1 C9_1 C8_1 C7_1 -9(3) . . . . ? C11_1 C9_1 C8_1 C7_1 176(2) . . . . ? C5_1 C7_1 C8_1 C9_1 6(4) . . . . ? C12_1 C13_1 C14_1 C15_1 -91(3) . . . . ? N2_1 C13_1 C14_1 C15_1 88(3) . . . . ? C13_1 C14_1 C15_1 C16_1 178(2) . . . . ? N3_1 C17_1 C16_1 C15_1 74(3) . . . . ? C18_1 C17_1 C16_1 C15_1 -107(2) . . . . ? C14_1 C15_1 C16_1 C17_1 -177(2) . . . . ? C19_1 C20_1 C22_1 C23_1 179(2) . . . . ? C21_1 C20_1 C22_1 C23_1 -9(3) . . . . ? C20_1 C22_1 C23_1 C24_1 8(5) . . . . ? C25_1 C24_1 C23_1 C22_1 -3(4) . . . . ? C26_1 C24_1 C23_1 C22_1 173(2) . . . . ? C40_1 C38_1 C37_1 C36_1 172(3) . . . . ? C39_1 C38_1 C37_1 C36_1 -4(4) . . . . ? C38_1 C37_1 C36_1 C34_1 5(5) . . . . ? C35_1 C34_1 C36_1 C37_1 0(4) . . . . ? C33_1 C34_1 C36_1 C37_1 174(3) . . . . ? C41_1 C42_1 C43_1 C44_1 -108(3) . . . . ? N6_1 C42_1 C43_1 C44_1 73(3) . . . . ? C42_1 C43_1 C44_1 C45_1 174(3) . . . . ? C47_1 C46_1 C45_1 C44_1 -93(3) . . . . ? N7_1 C46_1 C45_1 C44_1 88(3) . . . . ? C43_1 C44_1 C45_1 C46_1 176(3) . . . . ? C50_1 C49_1 C51_1 C52_1 11(5) . . . . ? C48_1 C49_1 C51_1 C52_1 -171(3) . . . . ? C49_1 C51_1 C52_1 C53_1 -13(7) . . . . ? C54_1 C53_1 C52_1 C51_1 8(6) . . . . ? C55_1 C53_1 C52_1 C51_1 -171(3) . . . . ? C64_1 C63_1 C65_1 C66_1 -3(4) . . . . ? C62_1 C63_1 C65_1 C66_1 177(2) . . . . ? C63_1 C65_1 C66_1 C67_1 7(5) . . . . ? C69_1 C67_1 C66_1 C65_1 174(2) . . . . ? C68_1 C67_1 C66_1 C65_1 -4(4) . . . . ? C70_1 C71_1 C72_1 C73_1 -104(2) . . . . ? N10_1 C71_1 C72_1 C73_1 78(3) . . . . ? C71_1 C72_1 C73_1 C74_1 -179(2) . . . . ? C72_1 C73_1 C74_1 C75_1 -175(2) . . . . ? C76_1 C75_1 C74_1 C73_1 -91(3) . . . . ? N11_1 C75_1 C74_1 C73_1 92(2) . . . . ? C77_1 C78_1 C80_1 C81_1 -177(2) . . . . ? C79_1 C78_1 C80_1 C81_1 6(4) . . . . ? C78_1 C80_1 C81_1 C82_1 -5(5) . . . . ? C83_1 C82_1 C81_1 C80_1 2(4) . . . . ? C84_1 C82_1 C81_1 C80_1 -171(2) . . . . ? C6A_2 N1A_2 C2A_2 C3A_2 0.0 . . . . ? Cu4_2 N1A_2 C2A_2 C3A_2 -174.9(14) . . . . ? C6A_2 N1A_2 C2A_2 C1A_2 -178(2) . . . . ? Cu4_2 N1A_2 C2A_2 C1A_2 7(2) . . . . ? N1A_2 C2A_2 C3A_2 C4A_2 0.0 . . . . ? C1A_2 C2A_2 C3A_2 C4A_2 178(2) . . . . ? C2A_2 C3A_2 C4A_2 C5A_2 0.0 . . . . ? C3A_2 C4A_2 C5A_2 C6A_2 0.0 . . . . ? C3A_2 C4A_2 C5A_2 C7A_2 174(2) . . . . ? C4A_2 C5A_2 C6A_2 C10A_2 174(2) . . . . ? C7A_2 C5A_2 C6A_2 C10A_2 -1(2) . . . . ? C4A_2 C5A_2 C6A_2 N1A_2 0.0 . . . . ? C7A_2 C5A_2 C6A_2 N1A_2 -175(2) . . . . ? C2A_2 N1A_2 C6A_2 C10A_2 -174.5(19) . . . . ? Cu4_2 N1A_2 C6A_2 C10A_2 1.2(17) . . . . ? C2A_2 N1A_2 C6A_2 C5A_2 0.0 . . . . ? Cu4_2 N1A_2 C6A_2 C5A_2 175.7(11) . . . . ? C5A_2 C6A_2 C10A_2 N2A_2 -176.2(11) . . . . ? N1A_2 C6A_2 C10A_2 N2A_2 -2(2) . . . . ? C5A_2 C6A_2 C10A_2 C9A_2 4(2) . . . . ? N1A_2 C6A_2 C10A_2 C9A_2 178.9(11) . . . . ? C13A_2 N2A_2 C10A_2 C6A_2 -179.3(19) . . . . ? Cu4_2 N2A_2 C10A_2 C6A_2 1.4(17) . . . . ? C13A_2 N2A_2 C10A_2 C9A_2 0.0 . . . . ? Cu4_2 N2A_2 C10A_2 C9A_2 -179.3(12) . . . . ? C6A_2 C10A_2 C9A_2 C11A_2 179.3(19) . . . . ? N2A_2 C10A_2 C9A_2 C11A_2 0.0 . . . . ? C6A_2 C10A_2 C9A_2 C8A_2 0(2) . . . . ? N2A_2 C10A_2 C9A_2 C8A_2 -179(2) . . . . ? C10A_2 C9A_2 C11A_2 C12A_2 0.0 . . . . ? C8A_2 C9A_2 C11A_2 C12A_2 179(2) . . . . ? C9A_2 C11A_2 C12A_2 C13A_2 0.0 . . . . ? C11A_2 C12A_2 C13A_2 C14A_2 -175(2) . . . . ? C11A_2 C12A_2 C13A_2 N2A_2 0.0 . . . . ? C10A_2 N2A_2 C13A_2 C14A_2 175(2) . . . . ? Cu4_2 N2A_2 C13A_2 C14A_2 -6(2) . . . . ? C10A_2 N2A_2 C13A_2 C12A_2 0.0 . . . . ? Cu4_2 N2A_2 C13A_2 C12A_2 179.2(14) . . . . ? C21A_2 N3A_2 C17A_2 C18A_2 0.0 . . . . ? Cu5_2 N3A_2 C17A_2 C18A_2 -174.4(13) . . . . ? C21A_2 N3A_2 C17A_2 C16A_2 -173.6(18) . . . . ? Cu5_2 N3A_2 C17A_2 C16A_2 12.0(18) . . . . ? N3A_2 C17A_2 C18A_2 C19A_2 0.0 . . . . ? C16A_2 C17A_2 C18A_2 C19A_2 173.1(19) . . . . ? C17A_2 C18A_2 C19A_2 C20A_2 0.0 . . . . ? C18A_2 C19A_2 C20A_2 C22A_2 -180(2) . . . . ? C18A_2 C19A_2 C20A_2 C21A_2 0.0 . . . . ? C22A_2 C20A_2 C21A_2 C25A_2 -4(2) . . . . ? C19A_2 C20A_2 C21A_2 C25A_2 175.9(18) . . . . ? C22A_2 C20A_2 C21A_2 N3A_2 180(2) . . . . ? C19A_2 C20A_2 C21A_2 N3A_2 0.0 . . . . ? C17A_2 N3A_2 C21A_2 C25A_2 -176.0(17) . . . . ? Cu5_2 N3A_2 C21A_2 C25A_2 -0.7(15) . . . . ? C17A_2 N3A_2 C21A_2 C20A_2 0.0 . . . . ? Cu5_2 N3A_2 C21A_2 C20A_2 175.4(11) . . . . ? C20A_2 C21A_2 C25A_2 C24A_2 9.9(19) . . . . ? N3A_2 C21A_2 C25A_2 C24A_2 -174.2(10) . . . . ? C20A_2 C21A_2 C25A_2 N4A_2 -178.2(10) . . . . ? N3A_2 C21A_2 C25A_2 N4A_2 -2(2) . . . . ? C28A_2 N4A_2 C25A_2 C21A_2 -171.9(18) . . . . ? Cu5_2 N4A_2 C25A_2 C21A_2 4.1(16) . . . . ? C28A_2 N4A_2 C25A_2 C24A_2 0.0 . . . . ? Cu5_2 N4A_2 C25A_2 C24A_2 176.0(11) . . . . ? C21A_2 C25A_2 C24A_2 C26A_2 171.8(19) . . . . ? N4A_2 C25A_2 C24A_2 C26A_2 0.0 . . . . ? C21A_2 C25A_2 C24A_2 C23A_2 -7(2) . . . . ? N4A_2 C25A_2 C24A_2 C23A_2 -179(2) . . . . ? C25A_2 C24A_2 C26A_2 C27A_2 0.0 . . . . ? C23A_2 C24A_2 C26A_2 C27A_2 179(2) . . . . ? C24A_2 C26A_2 C27A_2 C28A_2 0.0 . . . . ? C26A_2 C27A_2 C28A_2 N4A_2 0.0 . . . . ? C26A_2 C27A_2 C28A_2 C29A_2 -178.1(19) . . . . ? C25A_2 N4A_2 C28A_2 C27A_2 0.0 . . . . ? Cu5_2 N4A_2 C28A_2 C27A_2 -175.2(13) . . . . ? C25A_2 N4A_2 C28A_2 C29A_2 178.1(19) . . . . ? Cu5_2 N4A_2 C28A_2 C29A_2 2.9(19) . . . . ? C35A_2 N5A_2 C31A_2 C30A_2 176(3) . . . . ? Cu5_2 N5A_2 C31A_2 C30A_2 -5(3) . . . . ? C35A_2 N5A_2 C31A_2 C32A_2 0.0 . . . . ? Cu5_2 N5A_2 C31A_2 C32A_2 179.7(15) . . . . ? C30A_2 C31A_2 C32A_2 C33A_2 -176(2) . . . . ? N5A_2 C31A_2 C32A_2 C33A_2 0.0 . . . . ? C31A_2 C32A_2 C33A_2 C34A_2 0.0 . . . . ? C32A_2 C33A_2 C34A_2 C35A_2 0.0 . . . . ? C32A_2 C33A_2 C34A_2 C36A_2 172(2) . . . . ? C33A_2 C34A_2 C35A_2 C39A_2 175(2) . . . . ? C36A_2 C34A_2 C35A_2 C39A_2 3(2) . . . . ? C33A_2 C34A_2 C35A_2 N5A_2 0.0 . . . . ? C36A_2 C34A_2 C35A_2 N5A_2 -172(2) . . . . ? C31A_2 N5A_2 C35A_2 C39A_2 -175.3(19) . . . . ? Cu5_2 N5A_2 C35A_2 C39A_2 4.9(17) . . . . ? C31A_2 N5A_2 C35A_2 C34A_2 0.0 . . . . ? Cu5_2 N5A_2 C35A_2 C34A_2 -179.7(13) . . . . ? C34A_2 C35A_2 C39A_2 C38A_2 -1(2) . . . . ? N5A_2 C35A_2 C39A_2 C38A_2 174.1(11) . . . . ? C34A_2 C35A_2 C39A_2 N6A_2 175.5(11) . . . . ? N5A_2 C35A_2 C39A_2 N6A_2 -9(2) . . . . ? C42A_2 N6A_2 C39A_2 C35A_2 -176.6(18) . . . . ? Cu5_2 N6A_2 C39A_2 C35A_2 8.5(17) . . . . ? C42A_2 N6A_2 C39A_2 C38A_2 0.0 . . . . ? Cu5_2 N6A_2 C39A_2 C38A_2 -174.9(11) . . . . ? C35A_2 C39A_2 C38A_2 C40A_2 176.5(18) . . . . ? N6A_2 C39A_2 C38A_2 C40A_2 0.0 . . . . ? C35A_2 C39A_2 C38A_2 C37A_2 -1(2) . . . . ? N6A_2 C39A_2 C38A_2 C37A_2 -177(2) . . . . ? C39A_2 C38A_2 C40A_2 C41A_2 0.0 . . . . ? C37A_2 C38A_2 C40A_2 C41A_2 177(2) . . . . ? C38A_2 C40A_2 C41A_2 C42A_2 0.0 . . . . ? C40A_2 C41A_2 C42A_2 N6A_2 0.0 . . . . ? C40A_2 C41A_2 C42A_2 C43A_2 -175(2) . . . . ? C39A_2 N6A_2 C42A_2 C41A_2 0.0 . . . . ? Cu5_2 N6A_2 C42A_2 C41A_2 173.7(13) . . . . ? C39A_2 N6A_2 C42A_2 C43A_2 175.4(18) . . . . ? Cu5_2 N6A_2 C42A_2 C43A_2 -10.9(18) . . . . ? C50A_2 N7A_2 C46A_2 C47A_2 0.0 . . . . ? Cu6_2 N7A_2 C46A_2 C47A_2 178.6(13) . . . . ? C50A_2 N7A_2 C46A_2 C45A_2 -175.9(19) . . . . ? Cu6_2 N7A_2 C46A_2 C45A_2 3(2) . . . . ? N7A_2 C46A_2 C47A_2 C48A_2 0.0 . . . . ? C45A_2 C46A_2 C47A_2 C48A_2 175(2) . . . . ? C46A_2 C47A_2 C48A_2 C49A_2 0.0 . . . . ? C47A_2 C48A_2 C49A_2 C50A_2 0.0 . . . . ? C47A_2 C48A_2 C49A_2 C51A_2 -177.8(19) . . . . ? C48A_2 C49A_2 C50A_2 C54A_2 175.3(18) . . . . ? C51A_2 C49A_2 C50A_2 C54A_2 -6.7(19) . . . . ? C48A_2 C49A_2 C50A_2 N7A_2 0.0 . . . . ? C51A_2 C49A_2 C50A_2 N7A_2 177.9(17) . . . . ? C46A_2 N7A_2 C50A_2 C54A_2 -175.6(17) . . . . ? Cu6_2 N7A_2 C50A_2 C54A_2 5.6(14) . . . . ? C46A_2 N7A_2 C50A_2 C49A_2 0.0 . . . . ? Cu6_2 N7A_2 C50A_2 C49A_2 -178.8(11) . . . . ? C49A_2 C50A_2 C54A_2 N8A_2 -173.8(10) . . . . ? N7A_2 C50A_2 C54A_2 N8A_2 1.7(18) . . . . ? C49A_2 C50A_2 C54A_2 C53A_2 3.0(18) . . . . ? N7A_2 C50A_2 C54A_2 C53A_2 178.5(9) . . . . ? C57A_2 N8A_2 C54A_2 C50A_2 176.8(17) . . . . ? Cu6_2 N8A_2 C54A_2 C50A_2 -8.4(15) . . . . ? C57A_2 N8A_2 C54A_2 C53A_2 0.0 . . . . ? Cu6_2 N8A_2 C54A_2 C53A_2 174.8(10) . . . . ? C50A_2 C54A_2 C53A_2 C55A_2 -176.8(17) . . . . ? N8A_2 C54A_2 C53A_2 C55A_2 0.0 . . . . ? C50A_2 C54A_2 C53A_2 C52A_2 -0.1(19) . . . . ? N8A_2 C54A_2 C53A_2 C52A_2 176.6(18) . . . . ? C54A_2 C53A_2 C55A_2 C56A_2 0.0 . . . . ? C52A_2 C53A_2 C55A_2 C56A_2 -176.5(19) . . . . ? C53A_2 C55A_2 C56A_2 C57A_2 0.0 . . . . ? C55A_2 C56A_2 C57A_2 N8A_2 0.0 . . . . ? C55A_2 C56A_2 C57A_2 C58A_2 -178(2) . . . . ? C54A_2 N8A_2 C57A_2 C56A_2 0.0 . . . . ? Cu6_2 N8A_2 C57A_2 C56A_2 -173.8(12) . . . . ? C54A_2 N8A_2 C57A_2 C58A_2 177.8(19) . . . . ? Cu6_2 N8A_2 C57A_2 C58A_2 4.0(19) . . . . ? C64A_2 N9A_2 C60A_2 C61A_2 0.0 . . . . ? Cu6_2 N9A_2 C60A_2 C61A_2 -173.9(14) . . . . ? C64A_2 N9A_2 C60A_2 C59A_2 178(2) . . . . ? Cu6_2 N9A_2 C60A_2 C59A_2 4(2) . . . . ? N9A_2 C60A_2 C61A_2 C62A_2 0.0 . . . . ? C59A_2 C60A_2 C61A_2 C62A_2 -177(2) . . . . ? C60A_2 C61A_2 C62A_2 C63A_2 0.0 . . . . ? C61A_2 C62A_2 C63A_2 C64A_2 0.0 . . . . ? C61A_2 C62A_2 C63A_2 C65A_2 -179(2) . . . . ? C62A_2 C63A_2 C64A_2 C68A_2 176.6(19) . . . . ? C65A_2 C63A_2 C64A_2 C68A_2 -4(2) . . . . ? C62A_2 C63A_2 C64A_2 N9A_2 0.0 . . . . ? C65A_2 C63A_2 C64A_2 N9A_2 179(2) . . . . ? C60A_2 N9A_2 C64A_2 C68A_2 -176.7(18) . . . . ? Cu6_2 N9A_2 C64A_2 C68A_2 -1.7(17) . . . . ? C60A_2 N9A_2 C64A_2 C63A_2 0.0 . . . . ? Cu6_2 N9A_2 C64A_2 C63A_2 174.9(12) . . . . ? C63A_2 C64A_2 C68A_2 C67A_2 3.6(19) . . . . ? N9A_2 C64A_2 C68A_2 C67A_2 -179.8(11) . . . . ? C63A_2 C64A_2 C68A_2 N10A_2 -178.3(10) . . . . ? N9A_2 C64A_2 C68A_2 N10A_2 -2(2) . . . . ? C71A_2 N10A_2 C68A_2 C64A_2 -178.2(17) . . . . ? Cu6_2 N10A_2 C68A_2 C64A_2 4.0(15) . . . . ? C71A_2 N10A_2 C68A_2 C67A_2 0.0 . . . . ? Cu6_2 N10A_2 C68A_2 C67A_2 -177.9(10) . . . . ? C64A_2 C68A_2 C67A_2 C69A_2 178.1(18) . . . . ? N10A_2 C68A_2 C67A_2 C69A_2 0.0 . . . . ? C64A_2 C68A_2 C67A_2 C66A_2 -1(2) . . . . ? N10A_2 C68A_2 C67A_2 C66A_2 -180(2) . . . . ? C68A_2 C67A_2 C69A_2 C70A_2 0.0 . . . . ? C66A_2 C67A_2 C69A_2 C70A_2 180(2) . . . . ? C67A_2 C69A_2 C70A_2 C71A_2 0.0 . . . . ? C69A_2 C70A_2 C71A_2 N10A_2 0.0 . . . . ? C69A_2 C70A_2 C71A_2 C72A_2 175(2) . . . . ? C68A_2 N10A_2 C71A_2 C70A_2 0.0 . . . . ? Cu6_2 N10A_2 C71A_2 C70A_2 177.3(13) . . . . ? C68A_2 N10A_2 C71A_2 C72A_2 -175.7(19) . . . . ? Cu6_2 N10A_2 C71A_2 C72A_2 2(2) . . . . ? C79A_2 N11A_2 C75A_2 C76A_2 0.0 . . . . ? Cu4_2 N11A_2 C75A_2 C76A_2 -177.4(13) . . . . ? C79A_2 N11A_2 C75A_2 C74A_2 177(2) . . . . ? Cu4_2 N11A_2 C75A_2 C74A_2 -1(2) . . . . ? N11A_2 C75A_2 C76A_2 C77A_2 0.0 . . . . ? C74A_2 C75A_2 C76A_2 C77A_2 -177(2) . . . . ? C75A_2 C76A_2 C77A_2 C78A_2 0.0 . . . . ? C76A_2 C77A_2 C78A_2 C79A_2 0.0 . . . . ? C76A_2 C77A_2 C78A_2 C80A_2 179(2) . . . . ? C77A_2 C78A_2 C79A_2 N11A_2 0.0 . . . . ? C80A_2 C78A_2 C79A_2 N11A_2 -179(2) . . . . ? C77A_2 C78A_2 C79A_2 C83A_2 177.5(17) . . . . ? C80A_2 C78A_2 C79A_2 C83A_2 -2(2) . . . . ? C75A_2 N11A_2 C79A_2 C78A_2 0.0 . . . . ? Cu4_2 N11A_2 C79A_2 C78A_2 177.9(10) . . . . ? C75A_2 N11A_2 C79A_2 C83A_2 -177.5(18) . . . . ? Cu4_2 N11A_2 C79A_2 C83A_2 0.4(17) . . . . ? C86A_2 N12A_2 C83A_2 C82A_2 0.0 . . . . ? Cu4_2 N12A_2 C83A_2 C82A_2 170.0(11) . . . . ? C86A_2 N12A_2 C83A_2 C79A_2 -175.6(17) . . . . ? Cu4_2 N12A_2 C83A_2 C79A_2 -5.5(15) . . . . ? C78A_2 C79A_2 C83A_2 N12A_2 -174.1(10) . . . . ? N11A_2 C79A_2 C83A_2 N12A_2 3.3(19) . . . . ? C78A_2 C79A_2 C83A_2 C82A_2 10.6(19) . . . . ? N11A_2 C79A_2 C83A_2 C82A_2 -171.9(11) . . . . ? N12A_2 C83A_2 C82A_2 C84A_2 0.0 . . . . ? C79A_2 C83A_2 C82A_2 C84A_2 175.0(19) . . . . ? N12A_2 C83A_2 C82A_2 C81A_2 178(2) . . . . ? C79A_2 C83A_2 C82A_2 C81A_2 -7(2) . . . . ? C83A_2 C82A_2 C84A_2 C85A_2 0.0 . . . . ? C81A_2 C82A_2 C84A_2 C85A_2 -178(2) . . . . ? C82A_2 C84A_2 C85A_2 C86A_2 0.0 . . . . ? C84A_2 C85A_2 C86A_2 N12A_2 0.0 . . . . ? C84A_2 C85A_2 C86A_2 C87A_2 180(2) . . . . ? C83A_2 N12A_2 C86A_2 C85A_2 0.0 . . . . ? Cu4_2 N12A_2 C86A_2 C85A_2 -169.0(12) . . . . ? C83A_2 N12A_2 C86A_2 C87A_2 -180(2) . . . . ? Cu4_2 N12A_2 C86A_2 C87A_2 11(2) . . . . ? C6A_2 C5A_2 C7A_2 C8A_2 -9(4) . . . . ? C4A_2 C5A_2 C7A_2 C8A_2 176(3) . . . . ? C5A_2 C7A_2 C8A_2 C9A_2 15(5) . . . . ? C11A_2 C9A_2 C8A_2 C7A_2 171(3) . . . . ? C10A_2 C9A_2 C8A_2 C7A_2 -10(4) . . . . ? C12A_2 C13A_2 C14A_2 C15A_2 -107(2) . . . . ? N2A_2 C13A_2 C14A_2 C15A_2 78(3) . . . . ? C13A_2 C14A_2 C15A_2 C16A_2 179(3) . . . . ? C14A_2 C15A_2 C16A_2 C17A_2 175(2) . . . . ? N3A_2 C17A_2 C16A_2 C15A_2 78(3) . . . . ? C18A_2 C17A_2 C16A_2 C15A_2 -95(3) . . . . ? C19A_2 C20A_2 C22A_2 C23A_2 176(2) . . . . ? C21A_2 C20A_2 C22A_2 C23A_2 -4(3) . . . . ? C20A_2 C22A_2 C23A_2 C24A_2 7(4) . . . . ? C25A_2 C24A_2 C23A_2 C22A_2 -1(3) . . . . ? C26A_2 C24A_2 C23A_2 C22A_2 180(2) . . . . ? C35A_2 C34A_2 C36A_2 C37A_2 -2(4) . . . . ? C33A_2 C34A_2 C36A_2 C37A_2 -175(2) . . . . ? C34A_2 C36A_2 C37A_2 C38A_2 1(4) . . . . ? C40A_2 C38A_2 C37A_2 C36A_2 -176(2) . . . . ? C39A_2 C38A_2 C37A_2 C36A_2 1(3) . . . . ? C41A_2 C42A_2 C43A_2 C44A_2 -111(2) . . . . ? N6A_2 C42A_2 C43A_2 C44A_2 74(2) . . . . ? C42A_2 C43A_2 C44A_2 C45A_2 -179(2) . . . . ? C43A_2 C44A_2 C45A_2 C46A_2 180(2) . . . . ? N7A_2 C46A_2 C45A_2 C44A_2 91(3) . . . . ? C47A_2 C46A_2 C45A_2 C44A_2 -84(3) . . . . ? C50A_2 C49A_2 C51A_2 C52A_2 8(3) . . . . ? C48A_2 C49A_2 C51A_2 C52A_2 -174(2) . . . . ? C49A_2 C51A_2 C52A_2 C53A_2 -6(4) . . . . ? C55A_2 C53A_2 C52A_2 C51A_2 178(2) . . . . ? C54A_2 C53A_2 C52A_2 C51A_2 2(3) . . . . ? C62A_2 C63A_2 C65A_2 C66A_2 -178(2) . . . . ? C64A_2 C63A_2 C65A_2 C66A_2 2(3) . . . . ? C63A_2 C65A_2 C66A_2 C67A_2 0(4) . . . . ? C68A_2 C67A_2 C66A_2 C65A_2 0(3) . . . . ? C69A_2 C67A_2 C66A_2 C65A_2 -180(2) . . . . ? C70A_2 C71A_2 C72A_2 C73A_2 -87(3) . . . . ? N10A_2 C71A_2 C72A_2 C73A_2 88(3) . . . . ? C71A_2 C72A_2 C73A_2 C74A_2 179(2) . . . . ? C76A_2 C75A_2 C74A_2 C73A_2 -109(2) . . . . ? N11A_2 C75A_2 C74A_2 C73A_2 74(2) . . . . ? C72A_2 C73A_2 C74A_2 C75A_2 179(2) . . . . ? C77A_2 C78A_2 C80A_2 C81A_2 169(3) . . . . ? C79A_2 C78A_2 C80A_2 C81A_2 -12(4) . . . . ? C78A_2 C80A_2 C81A_2 C82A_2 15(5) . . . . ? C83A_2 C82A_2 C81A_2 C80A_2 -5(4) . . . . ? C84A_2 C82A_2 C81A_2 C80A_2 172(2) . . . . ? C6B_3 N1B_3 C2B_3 C3B_3 0.0 . . . . ? Cu7_3 N1B_3 C2B_3 C3B_3 -176.7(14) . . . . ? C6B_3 N1B_3 C2B_3 C1B_3 176.1(19) . . . . ? Cu7_3 N1B_3 C2B_3 C1B_3 -1(2) . . . . ? N1B_3 C2B_3 C3B_3 C4B_3 0.0 . . . . ? C1B_3 C2B_3 C3B_3 C4B_3 -175(2) . . . . ? C2B_3 C3B_3 C4B_3 C5B_3 0.0 . . . . ? C3B_3 C4B_3 C5B_3 C7B_3 176(2) . . . . ? C3B_3 C4B_3 C5B_3 C6B_3 0.0 . . . . ? C7B_3 C5B_3 C6B_3 C10B_3 1(2) . . . . ? C4B_3 C5B_3 C6B_3 C10B_3 177.5(17) . . . . ? C7B_3 C5B_3 C6B_3 N1B_3 -176(2) . . . . ? C4B_3 C5B_3 C6B_3 N1B_3 0.0 . . . . ? C2B_3 N1B_3 C6B_3 C10B_3 -177.5(17) . . . . ? Cu7_3 N1B_3 C6B_3 C10B_3 -0.1(16) . . . . ? C2B_3 N1B_3 C6B_3 C5B_3 0.0 . . . . ? Cu7_3 N1B_3 C6B_3 C5B_3 177.4(11) . . . . ? C5B_3 C6B_3 C10B_3 C9B_3 0.8(18) . . . . ? N1B_3 C6B_3 C10B_3 C9B_3 178.3(11) . . . . ? C5B_3 C6B_3 C10B_3 N2B_3 178.5(11) . . . . ? N1B_3 C6B_3 C10B_3 N2B_3 -4(2) . . . . ? C13B_3 N2B_3 C10B_3 C6B_3 -177.7(17) . . . . ? Cu7_3 N2B_3 C10B_3 C6B_3 5.8(16) . . . . ? C13B_3 N2B_3 C10B_3 C9B_3 0.0 . . . . ? Cu7_3 N2B_3 C10B_3 C9B_3 -176.5(11) . . . . ? C6B_3 C10B_3 C9B_3 C11B_3 177.6(18) . . . . ? N2B_3 C10B_3 C9B_3 C11B_3 0.0 . . . . ? C6B_3 C10B_3 C9B_3 C8B_3 -2(3) . . . . ? N2B_3 C10B_3 C9B_3 C8B_3 -180(3) . . . . ? C10B_3 C9B_3 C11B_3 C12B_3 0.0 . . . . ? C8B_3 C9B_3 C11B_3 C12B_3 180(3) . . . . ? C9B_3 C11B_3 C12B_3 C13B_3 0.0 . . . . ? C11B_3 C12B_3 C13B_3 N2B_3 0.0 . . . . ? C11B_3 C12B_3 C13B_3 C14B_3 -173(2) . . . . ? C10B_3 N2B_3 C13B_3 C12B_3 0.0 . . . . ? Cu7_3 N2B_3 C13B_3 C12B_3 175.7(14) . . . . ? C10B_3 N2B_3 C13B_3 C14B_3 173(2) . . . . ? Cu7_3 N2B_3 C13B_3 C14B_3 -11.0(19) . . . . ? C21B_3 N3B_3 C17B_3 C18B_3 0.0 . . . . ? Cu8_3 N3B_3 C17B_3 C18B_3 -178.3(13) . . . . ? C21B_3 N3B_3 C17B_3 C16B_3 -179.5(18) . . . . ? Cu8_3 N3B_3 C17B_3 C16B_3 2.2(19) . . . . ? N3B_3 C17B_3 C18B_3 C19B_3 0.0 . . . . ? C16B_3 C17B_3 C18B_3 C19B_3 179(2) . . . . ? C17B_3 C18B_3 C19B_3 C20B_3 0.0 . . . . ? C18B_3 C19B_3 C20B_3 C21B_3 0.0 . . . . ? C18B_3 C19B_3 C20B_3 C22B_3 -175(2) . . . . ? C19B_3 C20B_3 C21B_3 C25B_3 176.4(17) . . . . ? C22B_3 C20B_3 C21B_3 C25B_3 -9(2) . . . . ? C19B_3 C20B_3 C21B_3 N3B_3 0.0 . . . . ? C22B_3 C20B_3 C21B_3 N3B_3 175(2) . . . . ? C17B_3 N3B_3 C21B_3 C25B_3 -176.2(18) . . . . ? Cu8_3 N3B_3 C21B_3 C25B_3 2.5(16) . . . . ? C17B_3 N3B_3 C21B_3 C20B_3 0.0 . . . . ? Cu8_3 N3B_3 C21B_3 C20B_3 178.7(10) . . . . ? C20B_3 C21B_3 C25B_3 N4B_3 -176.4(10) . . . . ? N3B_3 C21B_3 C25B_3 N4B_3 -0.1(19) . . . . ? C20B_3 C21B_3 C25B_3 C24B_3 16.2(19) . . . . ? N3B_3 C21B_3 C25B_3 C24B_3 -167.5(11) . . . . ? C28B_3 N4B_3 C25B_3 C21B_3 -168.1(17) . . . . ? Cu8_3 N4B_3 C25B_3 C21B_3 -2.4(15) . . . . ? C28B_3 N4B_3 C25B_3 C24B_3 0.0 . . . . ? Cu8_3 N4B_3 C25B_3 C24B_3 165.7(12) . . . . ? C21B_3 C25B_3 C24B_3 C26B_3 166.6(19) . . . . ? N4B_3 C25B_3 C24B_3 C26B_3 0.0 . . . . ? C21B_3 C25B_3 C24B_3 C23B_3 -18(2) . . . . ? N4B_3 C25B_3 C24B_3 C23B_3 175(2) . . . . ? C25B_3 C24B_3 C26B_3 C27B_3 0.0 . . . . ? C23B_3 C24B_3 C26B_3 C27B_3 -174(2) . . . . ? C24B_3 C26B_3 C27B_3 C28B_3 0.0 . . . . ? C26B_3 C27B_3 C28B_3 N4B_3 0.0 . . . . ? C26B_3 C27B_3 C28B_3 C29B_3 170(2) . . . . ? C25B_3 N4B_3 C28B_3 C27B_3 0.0 . . . . ? Cu8_3 N4B_3 C28B_3 C27B_3 -163.7(14) . . . . ? C25B_3 N4B_3 C28B_3 C29B_3 -171(2) . . . . ? Cu8_3 N4B_3 C28B_3 C29B_3 25.7(19) . . . . ? C35B_3 N5B_3 C31B_3 C32B_3 0.0 . . . . ? Cu8_3 N5B_3 C31B_3 C32B_3 -166.8(13) . . . . ? C35B_3 N5B_3 C31B_3 C30B_3 -168(2) . . . . ? Cu8_3 N5B_3 C31B_3 C30B_3 25(2) . . . . ? N5B_3 C31B_3 C32B_3 C33B_3 0.0 . . . . ? C30B_3 C31B_3 C32B_3 C33B_3 166(3) . . . . ? C31B_3 C32B_3 C33B_3 C34B_3 0.0 . . . . ? C32B_3 C33B_3 C34B_3 C35B_3 0.0 . . . . ? C32B_3 C33B_3 C34B_3 C36B_3 -177(3) . . . . ? C33B_3 C34B_3 C35B_3 C39B_3 176.1(19) . . . . ? C36B_3 C34B_3 C35B_3 C39B_3 -7(2) . . . . ? C33B_3 C34B_3 C35B_3 N5B_3 0.0 . . . . ? C36B_3 C34B_3 C35B_3 N5B_3 177(2) . . . . ? C31B_3 N5B_3 C35B_3 C39B_3 -176.5(18) . . . . ? Cu8_3 N5B_3 C35B_3 C39B_3 -7.9(16) . . . . ? C31B_3 N5B_3 C35B_3 C34B_3 0.0 . . . . ? Cu8_3 N5B_3 C35B_3 C34B_3 168.5(11) . . . . ? C34B_3 C35B_3 C39B_3 C38B_3 13(2) . . . . ? N5B_3 C35B_3 C39B_3 C38B_3 -171.1(11) . . . . ? C34B_3 C35B_3 C39B_3 N6B_3 -178.7(11) . . . . ? N5B_3 C35B_3 C39B_3 N6B_3 -2(2) . . . . ? C42B_3 N6B_3 C39B_3 C35B_3 -168.5(19) . . . . ? Cu8_3 N6B_3 C39B_3 C35B_3 10.8(16) . . . . ? C42B_3 N6B_3 C39B_3 C38B_3 0.0 . . . . ? Cu8_3 N6B_3 C39B_3 C38B_3 179.3(13) . . . . ? C35B_3 C39B_3 C38B_3 C37B_3 -10(3) . . . . ? N6B_3 C39B_3 C38B_3 C37B_3 -179(2) . . . . ? C35B_3 C39B_3 C38B_3 C40B_3 168.8(18) . . . . ? N6B_3 C39B_3 C38B_3 C40B_3 0.0 . . . . ? C39B_3 C38B_3 C40B_3 C41B_3 0.0 . . . . ? C37B_3 C38B_3 C40B_3 C41B_3 179(2) . . . . ? C38B_3 C40B_3 C41B_3 C42B_3 0.0 . . . . ? C40B_3 C41B_3 C42B_3 N6B_3 0.0 . . . . ? C40B_3 C41B_3 C42B_3 C43B_3 177(2) . . . . ? C39B_3 N6B_3 C42B_3 C41B_3 0.0 . . . . ? Cu8_3 N6B_3 C42B_3 C41B_3 -179.1(17) . . . . ? C39B_3 N6B_3 C42B_3 C43B_3 -177(2) . . . . ? Cu8_3 N6B_3 C42B_3 C43B_3 4(2) . . . . ? C50B_3 N7B_3 C46B_3 C47B_3 0.0 . . . . ? Cu9_3 N7B_3 C46B_3 C47B_3 178.3(14) . . . . ? C50B_3 N7B_3 C46B_3 C45B_3 179(2) . . . . ? Cu9_3 N7B_3 C46B_3 C45B_3 -3(2) . . . . ? N7B_3 C46B_3 C47B_3 C48B_3 0.0 . . . . ? C45B_3 C46B_3 C47B_3 C48B_3 -179(2) . . . . ? C46B_3 C47B_3 C48B_3 C49B_3 0.0 . . . . ? C47B_3 C48B_3 C49B_3 C50B_3 0.0 . . . . ? C47B_3 C48B_3 C49B_3 C51B_3 -177(2) . . . . ? C48B_3 C49B_3 C50B_3 C54B_3 -178(2) . . . . ? C51B_3 C49B_3 C50B_3 C54B_3 -1(2) . . . . ? C48B_3 C49B_3 C50B_3 N7B_3 0.0 . . . . ? C51B_3 C49B_3 C50B_3 N7B_3 177(2) . . . . ? C46B_3 N7B_3 C50B_3 C54B_3 178(2) . . . . ? Cu9_3 N7B_3 C50B_3 C54B_3 -1.1(19) . . . . ? C46B_3 N7B_3 C50B_3 C49B_3 0.0 . . . . ? Cu9_3 N7B_3 C50B_3 C49B_3 -178.6(12) . . . . ? C49B_3 C50B_3 C54B_3 N8B_3 177.8(12) . . . . ? N7B_3 C50B_3 C54B_3 N8B_3 0(2) . . . . ? C49B_3 C50B_3 C54B_3 C53B_3 6(2) . . . . ? N7B_3 C50B_3 C54B_3 C53B_3 -171.1(13) . . . . ? C57B_3 N8B_3 C54B_3 C50B_3 -172(2) . . . . ? Cu9_3 N8B_3 C54B_3 C50B_3 0.8(19) . . . . ? C57B_3 N8B_3 C54B_3 C53B_3 0.0 . . . . ? Cu9_3 N8B_3 C54B_3 C53B_3 172.5(14) . . . . ? C50B_3 C54B_3 C53B_3 C55B_3 171(2) . . . . ? N8B_3 C54B_3 C53B_3 C55B_3 0.0 . . . . ? C50B_3 C54B_3 C53B_3 C52B_3 -6(3) . . . . ? N8B_3 C54B_3 C53B_3 C52B_3 -177(2) . . . . ? C54B_3 C53B_3 C55B_3 C56B_3 0.0 . . . . ? C52B_3 C53B_3 C55B_3 C56B_3 176(3) . . . . ? C53B_3 C55B_3 C56B_3 C57B_3 0.0 . . . . ? C55B_3 C56B_3 C57B_3 N8B_3 0.0 . . . . ? C55B_3 C56B_3 C57B_3 C58B_3 -179(3) . . . . ? C54B_3 N8B_3 C57B_3 C56B_3 0.0 . . . . ? Cu9_3 N8B_3 C57B_3 C56B_3 -171.6(16) . . . . ? C54B_3 N8B_3 C57B_3 C58B_3 179(3) . . . . ? Cu9_3 N8B_3 C57B_3 C58B_3 8(3) . . . . ? C64B_3 N9B_3 C60B_3 C61B_3 0.0 . . . . ? Cu9_3 N9B_3 C60B_3 C61B_3 -167.0(16) . . . . ? C64B_3 N9B_3 C60B_3 C59B_3 -176(3) . . . . ? Cu9_3 N9B_3 C60B_3 C59B_3 17(3) . . . . ? N9B_3 C60B_3 C61B_3 C62B_3 0.0 . . . . ? C59B_3 C60B_3 C61B_3 C62B_3 175(4) . . . . ? C60B_3 C61B_3 C62B_3 C63B_3 0.0 . . . . ? C61B_3 C62B_3 C63B_3 C65B_3 178(3) . . . . ? C61B_3 C62B_3 C63B_3 C64B_3 0.0 . . . . ? C65B_3 C63B_3 C64B_3 C68B_3 -3(3) . . . . ? C62B_3 C63B_3 C64B_3 C68B_3 175(3) . . . . ? C65B_3 C63B_3 C64B_3 N9B_3 -178(3) . . . . ? C62B_3 C63B_3 C64B_3 N9B_3 0.0 . . . . ? C60B_3 N9B_3 C64B_3 C68B_3 -175(2) . . . . ? Cu9_3 N9B_3 C64B_3 C68B_3 -6(2) . . . . ? C60B_3 N9B_3 C64B_3 C63B_3 0.0 . . . . ? Cu9_3 N9B_3 C64B_3 C63B_3 169.0(14) . . . . ? C63B_3 C64B_3 C68B_3 C67B_3 3(3) . . . . ? N9B_3 C64B_3 C68B_3 C67B_3 178.6(13) . . . . ? C63B_3 C64B_3 C68B_3 N10B_3 -174.9(13) . . . . ? N9B_3 C64B_3 C68B_3 N10B_3 0(3) . . . . ? C71B_3 N10B_3 C68B_3 C64B_3 178(2) . . . . ? Cu9_3 N10B_3 C68B_3 C64B_3 6(2) . . . . ? C71B_3 N10B_3 C68B_3 C67B_3 0.0 . . . . ? Cu9_3 N10B_3 C68B_3 C67B_3 -172.5(13) . . . . ? C64B_3 C68B_3 C67B_3 C69B_3 -178(2) . . . . ? N10B_3 C68B_3 C67B_3 C69B_3 0.0 . . . . ? C64B_3 C68B_3 C67B_3 C66B_3 0(3) . . . . ? N10B_3 C68B_3 C67B_3 C66B_3 179(3) . . . . ? C68B_3 C67B_3 C69B_3 C70B_3 0.0 . . . . ? C66B_3 C67B_3 C69B_3 C70B_3 -178(3) . . . . ? C67B_3 C69B_3 C70B_3 C71B_3 0.0 . . . . ? C69B_3 C70B_3 C71B_3 N10B_3 0.0 . . . . ? C69B_3 C70B_3 C71B_3 C72B_3 -174(2) . . . . ? C68B_3 N10B_3 C71B_3 C70B_3 0.0 . . . . ? Cu9_3 N10B_3 C71B_3 C70B_3 171.0(16) . . . . ? C68B_3 N10B_3 C71B_3 C72B_3 175(2) . . . . ? Cu9_3 N10B_3 C71B_3 C72B_3 -14(2) . . . . ? C79B_3 N11B_3 C75B_3 C76B_3 0.0 . . . . ? Cu7_3 N11B_3 C75B_3 C76B_3 176.1(13) . . . . ? C79B_3 N11B_3 C75B_3 C74B_3 177(2) . . . . ? Cu7_3 N11B_3 C75B_3 C74B_3 -7(2) . . . . ? N11B_3 C75B_3 C76B_3 C77B_3 0.0 . . . . ? C74B_3 C75B_3 C76B_3 C77B_3 -177(2) . . . . ? C75B_3 C76B_3 C77B_3 C78B_3 0.0 . . . . ? C76B_3 C77B_3 C78B_3 C79B_3 0.0 . . . . ? C76B_3 C77B_3 C78B_3 C80B_3 -180(2) . . . . ? C77B_3 C78B_3 C79B_3 C83B_3 -179.2(18) . . . . ? C80B_3 C78B_3 C79B_3 C83B_3 0(2) . . . . ? C77B_3 C78B_3 C79B_3 N11B_3 0.0 . . . . ? C80B_3 C78B_3 C79B_3 N11B_3 180(2) . . . . ? C75B_3 N11B_3 C79B_3 C83B_3 179.2(17) . . . . ? Cu7_3 N11B_3 C79B_3 C83B_3 2.4(15) . . . . ? C75B_3 N11B_3 C79B_3 C78B_3 0.0 . . . . ? Cu7_3 N11B_3 C79B_3 C78B_3 -176.8(11) . . . . ? C78B_3 C79B_3 C83B_3 C82B_3 -2.6(19) . . . . ? N11B_3 C79B_3 C83B_3 C82B_3 178.2(10) . . . . ? C78B_3 C79B_3 C83B_3 N12B_3 175.9(11) . . . . ? N11B_3 C79B_3 C83B_3 N12B_3 -3.3(19) . . . . ? C86B_3 N12B_3 C83B_3 C79B_3 -178.5(18) . . . . ? Cu7_3 N12B_3 C83B_3 C79B_3 2.3(16) . . . . ? C86B_3 N12B_3 C83B_3 C82B_3 0.0 . . . . ? Cu7_3 N12B_3 C83B_3 C82B_3 -179.2(11) . . . . ? C79B_3 C83B_3 C82B_3 C84B_3 178.4(18) . . . . ? N12B_3 C83B_3 C82B_3 C84B_3 0.0 . . . . ? C79B_3 C83B_3 C82B_3 C81B_3 2(2) . . . . ? N12B_3 C83B_3 C82B_3 C81B_3 -176(2) . . . . ? C83B_3 C82B_3 C84B_3 C85B_3 0.0 . . . . ? C81B_3 C82B_3 C84B_3 C85B_3 176(2) . . . . ? C82B_3 C84B_3 C85B_3 C86B_3 0.0 . . . . ? C84B_3 C85B_3 C86B_3 N12B_3 0.0 . . . . ? C84B_3 C85B_3 C86B_3 C87B_3 177(2) . . . . ? C83B_3 N12B_3 C86B_3 C85B_3 0.0 . . . . ? Cu7_3 N12B_3 C86B_3 C85B_3 179.0(13) . . . . ? C83B_3 N12B_3 C86B_3 C87B_3 -177(2) . . . . ? Cu7_3 N12B_3 C86B_3 C87B_3 2(2) . . . . ? C4B_3 C5B_3 C7B_3 C8B_3 -178(3) . . . . ? C6B_3 C5B_3 C7B_3 C8B_3 -2(4) . . . . ? C5B_3 C7B_3 C8B_3 C9B_3 0(6) . . . . ? C11B_3 C9B_3 C8B_3 C7B_3 -178(3) . . . . ? C10B_3 C9B_3 C8B_3 C7B_3 2(5) . . . . ? C12B_3 C13B_3 C14B_3 C15B_3 -103(2) . . . . ? N2B_3 C13B_3 C14B_3 C15B_3 84(2) . . . . ? C13B_3 C14B_3 C15B_3 C16B_3 174(2) . . . . ? C18B_3 C17B_3 C16B_3 C15B_3 -96(2) . . . . ? N3B_3 C17B_3 C16B_3 C15B_3 84(2) . . . . ? C14B_3 C15B_3 C16B_3 C17B_3 173(2) . . . . ? C21B_3 C20B_3 C22B_3 C23B_3 5(4) . . . . ? C19B_3 C20B_3 C22B_3 C23B_3 -180(3) . . . . ? C20B_3 C22B_3 C23B_3 C24B_3 -8(5) . . . . ? C26B_3 C24B_3 C23B_3 C22B_3 -172(2) . . . . ? C25B_3 C24B_3 C23B_3 C22B_3 14(4) . . . . ? C35B_3 C34B_3 C36B_3 C37B_3 -1(4) . . . . ? C33B_3 C34B_3 C36B_3 C37B_3 176(3) . . . . ? C34B_3 C36B_3 C37B_3 C38B_3 3(5) . . . . ? C39B_3 C38B_3 C37B_3 C36B_3 3(4) . . . . ? C40B_3 C38B_3 C37B_3 C36B_3 -176(3) . . . . ? C41B_3 C42B_3 C43B_3 C44B_3 -106(2) . . . . ? N6B_3 C42B_3 C43B_3 C44B_3 71(3) . . . . ? C42B_3 C43B_3 C44B_3 C45B_3 170(2) . . . . ? C43B_3 C44B_3 C45B_3 C46B_3 171(2) . . . . ? N7B_3 C46B_3 C45B_3 C44B_3 100(3) . . . . ? C47B_3 C46B_3 C45B_3 C44B_3 -82(3) . . . . ? C50B_3 C49B_3 C51B_3 C52B_3 -5(3) . . . . ? C48B_3 C49B_3 C51B_3 C52B_3 172(2) . . . . ? C49B_3 C51B_3 C52B_3 C53B_3 5(5) . . . . ? C54B_3 C53B_3 C52B_3 C51B_3 -1(4) . . . . ? C55B_3 C53B_3 C52B_3 C51B_3 -177(3) . . . . ? C64B_3 C63B_3 C65B_3 C66B_3 -1(5) . . . . ? C62B_3 C63B_3 C65B_3 C66B_3 -179(4) . . . . ? C63B_3 C65B_3 C66B_3 C67B_3 4(7) . . . . ? C69B_3 C67B_3 C66B_3 C65B_3 174(3) . . . . ? C68B_3 C67B_3 C66B_3 C65B_3 -4(6) . . . . ? C70B_3 C71B_3 C72B_3 C73B_3 -90(3) . . . . ? N10B_3 C71B_3 C72B_3 C73B_3 96(3) . . . . ? C71B_3 C72B_3 C73B_3 C74B_3 177(2) . . . . ? C76B_3 C75B_3 C74B_3 C73B_3 -98(3) . . . . ? N11B_3 C75B_3 C74B_3 C73B_3 84(3) . . . . ? C72B_3 C73B_3 C74B_3 C75B_3 176(3) . . . . ? C79B_3 C78B_3 C80B_3 C81B_3 2(3) . . . . ? C77B_3 C78B_3 C80B_3 C81B_3 -179(2) . . . . ? C78B_3 C80B_3 C81B_3 C82B_3 -2(4) . . . . ? C83B_3 C82B_3 C81B_3 C80B_3 0(3) . . . . ? C84B_3 C82B_3 C81B_3 C80B_3 -176(2) . . . . ? O2_4 As1_4 O1_4 C1_4 7.6(17) . . . . ? O4_4 As1_4 O1_4 C1_4 -169.0(17) . . . . ? O3_4 As1_4 O1_4 C1_4 -81.0(17) . . . . ? O5_4 As1_4 O1_4 C1_4 101.2(16) . . . . ? O6_4 As1_4 O2_4 C6_4 176.7(16) . . . . ? O1_4 As1_4 O2_4 C6_4 -4.6(15) . . . . ? O3_4 As1_4 O2_4 C6_4 87.7(15) . . . . ? O5_4 As1_4 O2_4 C6_4 -96.8(15) . . . . ? O6_4 As1_4 O3_4 C7_4 113.0(17) . . . . ? O1_4 As1_4 O3_4 C7_4 -70.6(17) . . . . ? O2_4 As1_4 O3_4 C7_4 -158.7(16) . . . . ? O4_4 As1_4 O3_4 C7_4 20.1(17) . . . . ? O6_4 As1_4 O4_4 C12_4 -106.7(18) . . . . ? O1_4 As1_4 O4_4 C12_4 74.4(17) . . . . ? O3_4 As1_4 O4_4 C12_4 -17.8(17) . . . . ? O5_4 As1_4 O4_4 C12_4 166.7(17) . . . . ? O6_4 As1_4 O5_4 C13_4 14.4(18) . . . . ? O1_4 As1_4 O5_4 C13_4 -161.9(18) . . . . ? O2_4 As1_4 O5_4 C13_4 -73.6(18) . . . . ? O4_4 As1_4 O5_4 C13_4 107.4(18) . . . . ? O2_4 As1_4 O6_4 C18_4 80.9(17) . . . . ? O4_4 As1_4 O6_4 C18_4 -102.5(18) . . . . ? O3_4 As1_4 O6_4 C18_4 169.6(17) . . . . ? O5_4 As1_4 O6_4 C18_4 -12.9(17) . . . . ? As1_4 O1_4 C1_4 C2_4 172.2(12) . . . . ? As1_4 O1_4 C1_4 C6_4 -8.2(18) . . . . ? O1_4 C1_4 C2_4 C3_4 180(2) . . . . ? C6_4 C1_4 C2_4 C3_4 0.0 . . . . ? C1_4 C2_4 C3_4 C4_4 0.0 . . . . ? C2_4 C3_4 C4_4 C5_4 0.0 . . . . ? C3_4 C4_4 C5_4 C6_4 0.0 . . . . ? As1_4 O2_4 C6_4 C5_4 -174.5(10) . . . . ? As1_4 O2_4 C6_4 C1_4 1.1(19) . . . . ? C4_4 C5_4 C6_4 O2_4 176(2) . . . . ? C4_4 C5_4 C6_4 C1_4 0.0 . . . . ? O1_4 C1_4 C6_4 O2_4 5(2) . . . . ? C2_4 C1_4 C6_4 O2_4 -176(2) . . . . ? O1_4 C1_4 C6_4 C5_4 -179.7(19) . . . . ? C2_4 C1_4 C6_4 C5_4 0.0 . . . . ? As1_4 O3_4 C7_4 C8_4 164.9(12) . . . . ? As1_4 O3_4 C7_4 C12_4 -17.1(19) . . . . ? O3_4 C7_4 C8_4 C9_4 178(2) . . . . ? C12_4 C7_4 C8_4 C9_4 0.0 . . . . ? C7_4 C8_4 C9_4 C10_4 0.0 . . . . ? C8_4 C9_4 C10_4 C11_4 0.0 . . . . ? C9_4 C10_4 C11_4 C12_4 0.0 . . . . ? As1_4 O4_4 C12_4 C11_4 -166.0(12) . . . . ? As1_4 O4_4 C12_4 C7_4 13(2) . . . . ? C10_4 C11_4 C12_4 O4_4 179(2) . . . . ? C10_4 C11_4 C12_4 C7_4 0.0 . . . . ? O3_4 C7_4 C12_4 O4_4 3(2) . . . . ? C8_4 C7_4 C12_4 O4_4 -179(2) . . . . ? O3_4 C7_4 C12_4 C11_4 -178(2) . . . . ? C8_4 C7_4 C12_4 C11_4 0.0 . . . . ? As1_4 O5_4 C13_4 C14_4 168.4(13) . . . . ? As1_4 O5_4 C13_4 C18_4 -12(2) . . . . ? O5_4 C13_4 C14_4 C15_4 180(3) . . . . ? C18_4 C13_4 C14_4 C15_4 0.0 . . . . ? C13_4 C14_4 C15_4 C16_4 0.0 . . . . ? C14_4 C15_4 C16_4 C17_4 0.0 . . . . ? C15_4 C16_4 C17_4 C18_4 0.0 . . . . ? C16_4 C17_4 C18_4 C13_4 0.0 . . . . ? C16_4 C17_4 C18_4 O6_4 179(2) . . . . ? O5_4 C13_4 C18_4 C17_4 -180(2) . . . . ? C14_4 C13_4 C18_4 C17_4 0.0 . . . . ? O5_4 C13_4 C18_4 O6_4 1(2) . . . . ? C14_4 C13_4 C18_4 O6_4 -179(2) . . . . ? As1_4 O6_4 C18_4 C17_4 -168.6(14) . . . . ? As1_4 O6_4 C18_4 C13_4 10(2) . . . . ? O2A_5 As2_5 O1A_5 C1A_5 -5.1(17) . . . . ? O4A_5 As2_5 O1A_5 C1A_5 -179.0(18) . . . . ? O5A_5 As2_5 O1A_5 C1A_5 89.1(17) . . . . ? O3A_5 As2_5 O1A_5 C1A_5 -92.2(18) . . . . ? O6A_5 As2_5 O2A_5 C6A_5 -170.6(17) . . . . ? O1A_5 As2_5 O2A_5 C6A_5 5.3(17) . . . . ? O5A_5 As2_5 O2A_5 C6A_5 -82.0(16) . . . . ? O3A_5 As2_5 O2A_5 C6A_5 100.0(17) . . . . ? O6A_5 As2_5 O3A_5 C7A_5 99(2) . . . . ? O2A_5 As2_5 O3A_5 C7A_5 -172(2) . . . . ? O4A_5 As2_5 O3A_5 C7A_5 3(2) . . . . ? O1A_5 As2_5 O3A_5 C7A_5 -81(2) . . . . ? O6A_5 As2_5 O4A_5 C12A_5 -92(2) . . . . ? O1A_5 As2_5 O4A_5 C12A_5 92(2) . . . . ? O5A_5 As2_5 O4A_5 C12A_5 179(2) . . . . ? O3A_5 As2_5 O4A_5 C12A_5 -3(2) . . . . ? O6A_5 As2_5 O5A_5 C13A_5 -3.8(17) . . . . ? O2A_5 As2_5 O5A_5 C13A_5 -92.0(17) . . . . ? O4A_5 As2_5 O5A_5 C13A_5 92.7(17) . . . . ? O1A_5 As2_5 O5A_5 C13A_5 177.1(17) . . . . ? O2A_5 As2_5 O6A_5 C18A_5 100.5(18) . . . . ? O4A_5 As2_5 O6A_5 C18A_5 -85.3(18) . . . . ? O5A_5 As2_5 O6A_5 C18A_5 6.3(17) . . . . ? O3A_5 As2_5 O6A_5 C18A_5 -172.4(18) . . . . ? As2_5 O1A_5 C1A_5 C2A_5 -171.9(13) . . . . ? As2_5 O1A_5 C1A_5 C6A_5 4(2) . . . . ? O1A_5 C1A_5 C2A_5 C3A_5 176(2) . . . . ? C6A_5 C1A_5 C2A_5 C3A_5 0.0 . . . . ? C1A_5 C2A_5 C3A_5 C4A_5 0.0 . . . . ? C2A_5 C3A_5 C4A_5 C5A_5 0.0 . . . . ? C3A_5 C4A_5 C5A_5 C6A_5 0.0 . . . . ? As2_5 O2A_5 C6A_5 C5A_5 171.8(12) . . . . ? As2_5 O2A_5 C6A_5 C1A_5 -4(2) . . . . ? C4A_5 C5A_5 C6A_5 O2A_5 -176(2) . . . . ? C4A_5 C5A_5 C6A_5 C1A_5 0.0 . . . . ? O1A_5 C1A_5 C6A_5 O2A_5 0(2) . . . . ? C2A_5 C1A_5 C6A_5 O2A_5 176(2) . . . . ? O1A_5 C1A_5 C6A_5 C5A_5 -176(2) . . . . ? C2A_5 C1A_5 C6A_5 C5A_5 0.0 . . . . ? As2_5 O3A_5 C7A_5 C8A_5 175.2(14) . . . . ? As2_5 O3A_5 C7A_5 C12A_5 -3(3) . . . . ? O3A_5 C7A_5 C8A_5 C9A_5 -178(3) . . . . ? C12A_5 C7A_5 C8A_5 C9A_5 0.0 . . . . ? C7A_5 C8A_5 C9A_5 C10A_5 0.0 . . . . ? C8A_5 C9A_5 C10A_5 C11A_5 0.0 . . . . ? C9A_5 C10A_5 C11A_5 C12A_5 0.0 . . . . ? As2_5 O4A_5 C12A_5 C11A_5 -174.9(15) . . . . ? As2_5 O4A_5 C12A_5 C7A_5 2(2) . . . . ? C10A_5 C11A_5 C12A_5 O4A_5 177(3) . . . . ? C10A_5 C11A_5 C12A_5 C7A_5 0.0 . . . . ? O3A_5 C7A_5 C12A_5 O4A_5 0(3) . . . . ? C8A_5 C7A_5 C12A_5 O4A_5 -177(3) . . . . ? O3A_5 C7A_5 C12A_5 C11A_5 178(3) . . . . ? C8A_5 C7A_5 C12A_5 C11A_5 0.0 . . . . ? As2_5 O5A_5 C13A_5 C14A_5 173.9(13) . . . . ? As2_5 O5A_5 C13A_5 C18A_5 0.0(19) . . . . ? O5A_5 C13A_5 C14A_5 C15A_5 -174(2) . . . . ? C18A_5 C13A_5 C14A_5 C15A_5 0.0 . . . . ? C13A_5 C14A_5 C15A_5 C16A_5 0.0 . . . . ? C14A_5 C15A_5 C16A_5 C17A_5 0.0 . . . . ? C15A_5 C16A_5 C17A_5 C18A_5 0.0 . . . . ? As2_5 O6A_5 C18A_5 C17A_5 -176.7(12) . . . . ? As2_5 O6A_5 C18A_5 C13A_5 -8(2) . . . . ? C16A_5 C17A_5 C18A_5 O6A_5 168(2) . . . . ? C16A_5 C17A_5 C18A_5 C13A_5 0.0 . . . . ? O5A_5 C13A_5 C18A_5 O6A_5 5(2) . . . . ? C14A_5 C13A_5 C18A_5 O6A_5 -169(2) . . . . ? O5A_5 C13A_5 C18A_5 C17A_5 174(2) . . . . ? C14A_5 C13A_5 C18A_5 C17A_5 0.0 . . . . ? O2B_6 As3_6 O1B_6 C1B_6 7.3(17) . . . . ? O5B_6 As3_6 O1B_6 C1B_6 99.8(17) . . . . ? O4B_6 As3_6 O1B_6 C1B_6 -166.7(17) . . . . ? O3B_6 As3_6 O1B_6 C1B_6 -80.1(17) . . . . ? O5B_6 As3_6 O2B_6 C6B_6 -94.2(17) . . . . ? O3B_6 As3_6 O2B_6 C6B_6 91.1(16) . . . . ? O1B_6 As3_6 O2B_6 C6B_6 -6.8(16) . . . . ? O6B_6 As3_6 O2B_6 C6B_6 -179.3(16) . . . . ? O2B_6 As3_6 O3B_6 C7B_6 167.0(16) . . . . ? O4B_6 As3_6 O3B_6 C7B_6 -17.6(15) . . . . ? O1B_6 As3_6 O3B_6 C7B_6 -106.1(15) . . . . ? O6B_6 As3_6 O3B_6 C7B_6 77.7(15) . . . . ? O5B_6 As3_6 O4B_6 C12B_6 -156.8(18) . . . . ? O3B_6 As3_6 O4B_6 C12B_6 17.9(17) . . . . ? O1B_6 As3_6 O4B_6 C12B_6 115.8(18) . . . . ? O6B_6 As3_6 O4B_6 C12B_6 -71.4(18) . . . . ? O2B_6 As3_6 O5B_6 C13B_6 -85.0(17) . . . . ? O4B_6 As3_6 O5B_6 C13B_6 99.1(17) . . . . ? O1B_6 As3_6 O5B_6 C13B_6 -172.2(18) . . . . ? O6B_6 As3_6 O5B_6 C13B_6 4.1(17) . . . . ? As3_6 O1B_6 C1B_6 C2B_6 176.8(11) . . . . ? As3_6 O1B_6 C1B_6 C6B_6 -6(2) . . . . ? O1B_6 C1B_6 C2B_6 C3B_6 177(2) . . . . ? C6B_6 C1B_6 C2B_6 C3B_6 0.0 . . . . ? C1B_6 C2B_6 C3B_6 C4B_6 0.0 . . . . ? C2B_6 C3B_6 C4B_6 C5B_6 0.0 . . . . ? C3B_6 C4B_6 C5B_6 C6B_6 0.0 . . . . ? As3_6 O2B_6 C6B_6 C5B_6 -176.8(12) . . . . ? As3_6 O2B_6 C6B_6 C1B_6 5(2) . . . . ? C4B_6 C5B_6 C6B_6 O2B_6 -178(2) . . . . ? C4B_6 C5B_6 C6B_6 C1B_6 0.0 . . . . ? O1B_6 C1B_6 C6B_6 O2B_6 1(2) . . . . ? C2B_6 C1B_6 C6B_6 O2B_6 178(2) . . . . ? O1B_6 C1B_6 C6B_6 C5B_6 -177(2) . . . . ? C2B_6 C1B_6 C6B_6 C5B_6 0.0 . . . . ? As3_6 O3B_6 C7B_6 C8B_6 -165.3(13) . . . . ? As3_6 O3B_6 C7B_6 C12B_6 14.4(18) . . . . ? C12B_6 C7B_6 C8B_6 C9B_6 0.0 . . . . ? O3B_6 C7B_6 C8B_6 C9B_6 180(2) . . . . ? C7B_6 C8B_6 C9B_6 C10B_6 0.0 . . . . ? C8B_6 C9B_6 C10B_6 C11B_6 0.0 . . . . ? C9B_6 C10B_6 C11B_6 C12B_6 0.0 . . . . ? As3_6 O4B_6 C12B_6 C11B_6 165.4(13) . . . . ? As3_6 O4B_6 C12B_6 C7B_6 -14(2) . . . . ? C10B_6 C11B_6 C12B_6 O4B_6 -179(3) . . . . ? C10B_6 C11B_6 C12B_6 C7B_6 0.0 . . . . ? C8B_6 C7B_6 C12B_6 O4B_6 179(2) . . . . ? O3B_6 C7B_6 C12B_6 O4B_6 0(2) . . . . ? C8B_6 C7B_6 C12B_6 C11B_6 0.0 . . . . ? O3B_6 C7B_6 C12B_6 C11B_6 -180(2) . . . . ? As3_6 O5B_6 C13B_6 C14B_6 176.2(12) . . . . ? As3_6 O5B_6 C13B_6 C18B_6 -8(2) . . . . ? C18B_6 C13B_6 C14B_6 C15B_6 0.0 . . . . ? O5B_6 C13B_6 C14B_6 C15B_6 175(2) . . . . ? C13B_6 C14B_6 C15B_6 C16B_6 0.0 . . . . ? C14B_6 C15B_6 C16B_6 C17B_6 0.0 . . . . ? C15B_6 C16B_6 C17B_6 C18B_6 0.0 . . . . ? As3_6 O6B_6 C18B_6 C17B_6 179.9(12) . . . . ? As3_6 O6B_6 C18B_6 C13B_6 -6(2) . . . . ? C16B_6 C17B_6 C18B_6 O6B_6 174(2) . . . . ? C16B_6 C17B_6 C18B_6 C13B_6 0.0 . . . . ? C14B_6 C13B_6 C18B_6 O6B_6 -175(2) . . . . ? O5B_6 C13B_6 C18B_6 O6B_6 9(2) . . . . ? C14B_6 C13B_6 C18B_6 C17B_6 0.0 . . . . ? O5B_6 C13B_6 C18B_6 C17B_6 -176(2) . . . . ? O4C_7 As4_7 O1C_7 C1C_7 170.9(17) . . . . ? O5C_7 As4_7 O1C_7 C1C_7 84.6(17) . . . . ? O2C_7 As4_7 O1C_7 C1C_7 -11.5(17) . . . . ? O3C_7 As4_7 O1C_7 C1C_7 -101.1(17) . . . . ? O6C_7 As4_7 O2C_7 C6C_7 -168.5(18) . . . . ? O5C_7 As4_7 O2C_7 C6C_7 -79.8(19) . . . . ? O1C_7 As4_7 O2C_7 C6C_7 11.4(18) . . . . ? O3C_7 As4_7 O2C_7 C6C_7 105.1(18) . . . . ? O6C_7 As4_7 O3C_7 C7C_7 108.1(16) . . . . ? O4C_7 As4_7 O3C_7 C7C_7 9.9(16) . . . . ? O1C_7 As4_7 O3C_7 C7C_7 -73.9(16) . . . . ? O2C_7 As4_7 O3C_7 C7C_7 -162.7(16) . . . . ? O6C_7 As4_7 O4C_7 C12C_7 -91.5(16) . . . . ? O5C_7 As4_7 O4C_7 C12C_7 -179.8(17) . . . . ? O1C_7 As4_7 O4C_7 C12C_7 88.5(17) . . . . ? O3C_7 As4_7 O4C_7 C12C_7 -5.4(16) . . . . ? O6C_7 As4_7 O5C_7 C13C_7 13.7(19) . . . . ? O4C_7 As4_7 O5C_7 C13C_7 111.9(19) . . . . ? O1C_7 As4_7 O5C_7 C13C_7 -164.2(19) . . . . ? O2C_7 As4_7 O5C_7 C13C_7 -75.4(19) . . . . ? O4C_7 As4_7 O6C_7 C18C_7 -95.4(17) . . . . ? O5C_7 As4_7 O6C_7 C18C_7 -9.1(17) . . . . ? O2C_7 As4_7 O6C_7 C18C_7 87.0(17) . . . . ? O3C_7 As4_7 O6C_7 C18C_7 176.7(17) . . . . ? As4_7 O1C_7 C1C_7 C2C_7 -171.4(12) . . . . ? As4_7 O1C_7 C1C_7 C6C_7 11(2) . . . . ? C6C_7 C1C_7 C2C_7 C3C_7 0.0 . . . . ? O1C_7 C1C_7 C2C_7 C3C_7 -178(2) . . . . ? C1C_7 C2C_7 C3C_7 C4C_7 0.0 . . . . ? C2C_7 C3C_7 C4C_7 C5C_7 0.0 . . . . ? C3C_7 C4C_7 C5C_7 C6C_7 0.0 . . . . ? As4_7 O2C_7 C6C_7 C5C_7 172.2(13) . . . . ? As4_7 O2C_7 C6C_7 C1C_7 -8(2) . . . . ? C4C_7 C5C_7 C6C_7 O2C_7 -180(2) . . . . ? C4C_7 C5C_7 C6C_7 C1C_7 0.0 . . . . ? C2C_7 C1C_7 C6C_7 O2C_7 180(2) . . . . ? O1C_7 C1C_7 C6C_7 O2C_7 -2(2) . . . . ? C2C_7 C1C_7 C6C_7 C5C_7 0.0 . . . . ? O1C_7 C1C_7 C6C_7 C5C_7 178(2) . . . . ? As4_7 O3C_7 C7C_7 C8C_7 174.2(11) . . . . ? As4_7 O3C_7 C7C_7 C12C_7 -12.2(19) . . . . ? O3C_7 C7C_7 C8C_7 C9C_7 173(2) . . . . ? C12C_7 C7C_7 C8C_7 C9C_7 0.0 . . . . ? C7C_7 C8C_7 C9C_7 C10C_7 0.0 . . . . ? C8C_7 C9C_7 C10C_7 C11C_7 0.0 . . . . ? C9C_7 C10C_7 C11C_7 C12C_7 0.0 . . . . ? As4_7 O4C_7 C12C_7 C11C_7 -177.3(11) . . . . ? As4_7 O4C_7 C12C_7 C7C_7 0(2) . . . . ? C10C_7 C11C_7 C12C_7 O4C_7 177(2) . . . . ? C10C_7 C11C_7 C12C_7 C7C_7 0.0 . . . . ? O3C_7 C7C_7 C12C_7 O4C_7 9(2) . . . . ? C8C_7 C7C_7 C12C_7 O4C_7 -177(2) . . . . ? O3C_7 C7C_7 C12C_7 C11C_7 -174(2) . . . . ? C8C_7 C7C_7 C12C_7 C11C_7 0.0 . . . . ? As4_7 O5C_7 C13C_7 C14C_7 174.9(13) . . . . ? As4_7 O5C_7 C13C_7 C18C_7 -16(2) . . . . ? O5C_7 C13C_7 C14C_7 C15C_7 169(3) . . . . ? C18C_7 C13C_7 C14C_7 C15C_7 0.0 . . . . ? C13C_7 C14C_7 C15C_7 C16C_7 0.0 . . . . ? C14C_7 C15C_7 C16C_7 C17C_7 0.0 . . . . ? C15C_7 C16C_7 C17C_7 C18C_7 0.0 . . . . ? As4_7 O6C_7 C18C_7 C17C_7 -179.2(14) . . . . ? As4_7 O6C_7 C18C_7 C13C_7 2(2) . . . . ? C16C_7 C17C_7 C18C_7 O6C_7 -179(3) . . . . ? C16C_7 C17C_7 C18C_7 C13C_7 0.0 . . . . ? O5C_7 C13C_7 C18C_7 O6C_7 10(2) . . . . ? C14C_7 C13C_7 C18C_7 O6C_7 179(2) . . . . ? O5C_7 C13C_7 C18C_7 C17C_7 -169(3) . . . . ? C14C_7 C13C_7 C18C_7 C17C_7 0.0 . . . . ? O2D_8 As5_8 O1D_8 C1D_8 5.0(15) . . . . ? O3D_8 As5_8 O1D_8 C1D_8 -83.3(15) . . . . ? O4D_8 As5_8 O1D_8 C1D_8 -171.9(15) . . . . ? O6D_8 As5_8 O1D_8 C1D_8 99.6(15) . . . . ? O3D_8 As5_8 O2D_8 C6D_8 87.1(17) . . . . ? O1D_8 As5_8 O2D_8 C6D_8 -6.2(17) . . . . ? O5D_8 As5_8 O2D_8 C6D_8 177.8(17) . . . . ? O6D_8 As5_8 O2D_8 C6D_8 -94.7(17) . . . . ? O2D_8 As5_8 O3D_8 C7D_8 -178.8(16) . . . . ? O1D_8 As5_8 O3D_8 C7D_8 -90.1(16) . . . . ? O5D_8 As5_8 O3D_8 C7D_8 94.3(16) . . . . ? O4D_8 As5_8 O3D_8 C7D_8 -1.9(16) . . . . ? O3D_8 As5_8 O4D_8 C12D_8 8.8(16) . . . . ? O1D_8 As5_8 O4D_8 C12D_8 102.1(16) . . . . ? O5D_8 As5_8 O4D_8 C12D_8 -81.6(17) . . . . ? O6D_8 As5_8 O4D_8 C12D_8 -169.3(16) . . . . ? O2D_8 As5_8 O5D_8 C13D_8 105.4(18) . . . . ? O3D_8 As5_8 O5D_8 C13D_8 -166.3(18) . . . . ? O4D_8 As5_8 O5D_8 C13D_8 -77.5(18) . . . . ? O6D_8 As5_8 O5D_8 C13D_8 10.7(18) . . . . ? O2D_8 As5_8 O6D_8 C18D_8 -97.5(15) . . . . ? O1D_8 As5_8 O6D_8 C18D_8 173.8(15) . . . . ? O5D_8 As5_8 O6D_8 C18D_8 -10.8(15) . . . . ? O4D_8 As5_8 O6D_8 C18D_8 85.5(15) . . . . ? As5_8 O1D_8 C1D_8 C2D_8 174.6(11) . . . . ? As5_8 O1D_8 C1D_8 C6D_8 -3.0(19) . . . . ? O1D_8 C1D_8 C2D_8 C3D_8 -178(2) . . . . ? C6D_8 C1D_8 C2D_8 C3D_8 0.0 . . . . ? C1D_8 C2D_8 C3D_8 C4D_8 0.0 . . . . ? C2D_8 C3D_8 C4D_8 C5D_8 0.0 . . . . ? C3D_8 C4D_8 C5D_8 C6D_8 0.0 . . . . ? As5_8 O2D_8 C6D_8 C5D_8 -173.6(12) . . . . ? As5_8 O2D_8 C6D_8 C1D_8 6(2) . . . . ? C4D_8 C5D_8 C6D_8 O2D_8 179(2) . . . . ? C4D_8 C5D_8 C6D_8 C1D_8 0.0 . . . . ? O1D_8 C1D_8 C6D_8 O2D_8 -2(2) . . . . ? C2D_8 C1D_8 C6D_8 O2D_8 -179(2) . . . . ? O1D_8 C1D_8 C6D_8 C5D_8 177.6(19) . . . . ? C2D_8 C1D_8 C6D_8 C5D_8 0.0 . . . . ? As5_8 O3D_8 C7D_8 C8D_8 179.9(12) . . . . ? As5_8 O3D_8 C7D_8 C12D_8 -5(2) . . . . ? O3D_8 C7D_8 C8D_8 C9D_8 174(2) . . . . ? C12D_8 C7D_8 C8D_8 C9D_8 0.0 . . . . ? C7D_8 C8D_8 C9D_8 C10D_8 0.0 . . . . ? C8D_8 C9D_8 C10D_8 C11D_8 0.0 . . . . ? C9D_8 C10D_8 C11D_8 C12D_8 0.0 . . . . ? As5_8 O4D_8 C12D_8 C11D_8 174.8(12) . . . . ? As5_8 O4D_8 C12D_8 C7D_8 -14(2) . . . . ? C10D_8 C11D_8 C12D_8 O4D_8 171(2) . . . . ? C10D_8 C11D_8 C12D_8 C7D_8 0.0 . . . . ? O3D_8 C7D_8 C12D_8 O4D_8 14(2) . . . . ? C8D_8 C7D_8 C12D_8 O4D_8 -171(2) . . . . ? O3D_8 C7D_8 C12D_8 C11D_8 -175(2) . . . . ? C8D_8 C7D_8 C12D_8 C11D_8 0.0 . . . . ? As5_8 O5D_8 C13D_8 C14D_8 169.4(13) . . . . ? As5_8 O5D_8 C13D_8 C18D_8 -7(2) . . . . ? O5D_8 C13D_8 C14D_8 C15D_8 -176(2) . . . . ? C18D_8 C13D_8 C14D_8 C15D_8 0.0 . . . . ? C13D_8 C14D_8 C15D_8 C16D_8 0.0 . . . . ? C14D_8 C15D_8 C16D_8 C17D_8 0.0 . . . . ? C15D_8 C16D_8 C17D_8 C18D_8 0.0 . . . . ? C16D_8 C17D_8 C18D_8 C13D_8 0.0 . . . . ? C16D_8 C17D_8 C18D_8 O6D_8 180(2) . . . . ? O5D_8 C13D_8 C18D_8 C17D_8 176(2) . . . . ? C14D_8 C13D_8 C18D_8 C17D_8 0.0 . . . . ? O5D_8 C13D_8 C18D_8 O6D_8 -3(2) . . . . ? C14D_8 C13D_8 C18D_8 O6D_8 -180(2) . . . . ? As5_8 O6D_8 C18D_8 C17D_8 -169.0(11) . . . . ? As5_8 O6D_8 C18D_8 C13D_8 11(2) . . . . ? O3E_9 As6_9 O1E_9 C1E_9 -74.5(16) . . . . ? O4E_9 As6_9 O1E_9 C1E_9 -163.1(16) . . . . ? O6E_9 As6_9 O1E_9 C1E_9 108.5(16) . . . . ? O2E_9 As6_9 O1E_9 C1E_9 15.9(16) . . . . ? O5E_9 As6_9 O2E_9 C6E_9 162.9(15) . . . . ? O3E_9 As6_9 O2E_9 C6E_9 73.7(14) . . . . ? O1E_9 As6_9 O2E_9 C6E_9 -17.7(14) . . . . ? O6E_9 As6_9 O2E_9 C6E_9 -105.5(15) . . . . ? O5E_9 As6_9 O3E_9 C7E_9 104.3(16) . . . . ? O4E_9 As6_9 O3E_9 C7E_9 15.6(16) . . . . ? O1E_9 As6_9 O3E_9 C7E_9 -75.9(16) . . . . ? O2E_9 As6_9 O3E_9 C7E_9 -164.8(15) . . . . ? O5E_9 As6_9 O4E_9 C12E_9 -104.7(16) . . . . ? O3E_9 As6_9 O4E_9 C12E_9 -15.5(16) . . . . ? O1E_9 As6_9 O4E_9 C12E_9 75.9(16) . . . . ? O6E_9 As6_9 O4E_9 C12E_9 163.7(16) . . . . ? O3E_9 As6_9 O5E_9 C13E_9 -169.8(16) . . . . ? O4E_9 As6_9 O5E_9 C13E_9 -81.2(17) . . . . ? O6E_9 As6_9 O5E_9 C13E_9 7.2(16) . . . . ? O2E_9 As6_9 O5E_9 C13E_9 99.8(16) . . . . ? O5E_9 As6_9 O6E_9 C18E_9 -12.0(15) . . . . ? O4E_9 As6_9 O6E_9 C18E_9 76.7(15) . . . . ? O1E_9 As6_9 O6E_9 C18E_9 168.2(15) . . . . ? O2E_9 As6_9 O6E_9 C18E_9 -102.9(15) . . . . ? As6_9 O1E_9 C1E_9 C2E_9 172.5(12) . . . . ? As6_9 O1E_9 C1E_9 C6E_9 -10.0(18) . . . . ? O1E_9 C1E_9 C2E_9 C3E_9 177(2) . . . . ? C6E_9 C1E_9 C2E_9 C3E_9 0.0 . . . . ? C1E_9 C2E_9 C3E_9 C4E_9 0.0 . . . . ? C2E_9 C3E_9 C4E_9 C5E_9 0.0 . . . . ? C3E_9 C4E_9 C5E_9 C6E_9 0.0 . . . . ? C4E_9 C5E_9 C6E_9 C1E_9 0.0 . . . . ? C4E_9 C5E_9 C6E_9 O2E_9 -172(2) . . . . ? O1E_9 C1E_9 C6E_9 C5E_9 -178(2) . . . . ? C2E_9 C1E_9 C6E_9 C5E_9 0.0 . . . . ? O1E_9 C1E_9 C6E_9 O2E_9 -4.8(19) . . . . ? C2E_9 C1E_9 C6E_9 O2E_9 173(2) . . . . ? As6_9 O2E_9 C6E_9 C5E_9 -170.9(12) . . . . ? As6_9 O2E_9 C6E_9 C1E_9 16.6(17) . . . . ? As6_9 O3E_9 C7E_9 C8E_9 172.6(11) . . . . ? As6_9 O3E_9 C7E_9 C12E_9 -11.7(18) . . . . ? O3E_9 C7E_9 C8E_9 C9E_9 176(2) . . . . ? C12E_9 C7E_9 C8E_9 C9E_9 0.0 . . . . ? C7E_9 C8E_9 C9E_9 C10E_9 0.0 . . . . ? C8E_9 C9E_9 C10E_9 C11E_9 0.0 . . . . ? C9E_9 C10E_9 C11E_9 C12E_9 0.0 . . . . ? As6_9 O4E_9 C12E_9 C11E_9 -172.2(11) . . . . ? As6_9 O4E_9 C12E_9 C7E_9 12.9(19) . . . . ? C10E_9 C11E_9 C12E_9 O4E_9 -175(2) . . . . ? C10E_9 C11E_9 C12E_9 C7E_9 0.0 . . . . ? O3E_9 C7E_9 C12E_9 O4E_9 -1(2) . . . . ? C8E_9 C7E_9 C12E_9 O4E_9 175(2) . . . . ? O3E_9 C7E_9 C12E_9 C11E_9 -176(2) . . . . ? C8E_9 C7E_9 C12E_9 C11E_9 0.0 . . . . ? As6_9 O5E_9 C13E_9 C14E_9 179.2(11) . . . . ? As6_9 O5E_9 C13E_9 C18E_9 0(2) . . . . ? O5E_9 C13E_9 C14E_9 C15E_9 -180(2) . . . . ? C18E_9 C13E_9 C14E_9 C15E_9 0.0 . . . . ? C13E_9 C14E_9 C15E_9 C16E_9 0.0 . . . . ? C14E_9 C15E_9 C16E_9 C17E_9 0.0 . . . . ? C15E_9 C16E_9 C17E_9 C18E_9 0.0 . . . . ? C16E_9 C17E_9 C18E_9 C13E_9 0.0 . . . . ? C16E_9 C17E_9 C18E_9 O6E_9 -170(2) . . . . ? O5E_9 C13E_9 C18E_9 C17E_9 180(2) . . . . ? C14E_9 C13E_9 C18E_9 C17E_9 0.0 . . . . ? O5E_9 C13E_9 C18E_9 O6E_9 -10(2) . . . . ? C14E_9 C13E_9 C18E_9 O6E_9 170(2) . . . . ? As6_9 O6E_9 C18E_9 C17E_9 -175.4(11) . . . . ? As6_9 O6E_9 C18E_9 C13E_9 14.8(18) . . . . ? O3F_10 As7_10 O1F_10 C1F_10 -98.3(17) . . . . ? O4F_10 As7_10 O1F_10 C1F_10 177.1(17) . . . . ? O6F_10 As7_10 O1F_10 C1F_10 86.1(17) . . . . ? O2F_10 As7_10 O1F_10 C1F_10 -7.8(16) . . . . ? O1F_10 As7_10 O2F_10 C6F_10 4.8(16) . . . . ? O3F_10 As7_10 O2F_10 C6F_10 98.2(16) . . . . ? O5F_10 As7_10 O2F_10 C6F_10 -170.7(15) . . . . ? O6F_10 As7_10 O2F_10 C6F_10 -81.4(16) . . . . ? O1F_10 As7_10 O3F_10 C7F_10 -102.0(17) . . . . ? O5F_10 As7_10 O3F_10 C7F_10 78.0(17) . . . . ? O4F_10 As7_10 O3F_10 C7F_10 -14.7(17) . . . . ? O2F_10 As7_10 O3F_10 C7F_10 171.1(17) . . . . ? O1F_10 As7_10 O4F_10 C12F_10 103.3(16) . . . . ? O3F_10 As7_10 O4F_10 C12F_10 9.7(16) . . . . ? O5F_10 As7_10 O4F_10 C12F_10 -81.1(16) . . . . ? O6F_10 As7_10 O4F_10 C12F_10 -170.2(16) . . . . ? O3F_10 As7_10 O5F_10 C13F_10 177.4(18) . . . . ? O4F_10 As7_10 O5F_10 C13F_10 -97.8(18) . . . . ? O6F_10 As7_10 O5F_10 C13F_10 -7.1(18) . . . . ? O2F_10 As7_10 O5F_10 C13F_10 86.6(18) . . . . ? O1F_10 As7_10 O6F_10 C18F_10 -173.4(16) . . . . ? O5F_10 As7_10 O6F_10 C18F_10 6.2(16) . . . . ? O4F_10 As7_10 O6F_10 C18F_10 99.0(16) . . . . ? O2F_10 As7_10 O6F_10 C18F_10 -86.8(16) . . . . ? As7_10 O1F_10 C1F_10 C2F_10 -169.1(11) . . . . ? As7_10 O1F_10 C1F_10 C6F_10 8.8(19) . . . . ? O1F_10 C1F_10 C2F_10 C3F_10 178(2) . . . . ? C6F_10 C1F_10 C2F_10 C3F_10 0.0 . . . . ? C1F_10 C2F_10 C3F_10 C4F_10 0.0 . . . . ? C2F_10 C3F_10 C4F_10 C5F_10 0.0 . . . . ? C3F_10 C4F_10 C5F_10 C6F_10 0.0 . . . . ? As7_10 O2F_10 C6F_10 C5F_10 172.1(11) . . . . ? As7_10 O2F_10 C6F_10 C1F_10 -1.1(19) . . . . ? C4F_10 C5F_10 C6F_10 O2F_10 -173(2) . . . . ? C4F_10 C5F_10 C6F_10 C1F_10 0.0 . . . . ? O1F_10 C1F_10 C6F_10 O2F_10 -5(2) . . . . ? C2F_10 C1F_10 C6F_10 O2F_10 173(2) . . . . ? O1F_10 C1F_10 C6F_10 C5F_10 -178.1(19) . . . . ? C2F_10 C1F_10 C6F_10 C5F_10 0.0 . . . . ? As7_10 O3F_10 C7F_10 C8F_10 -166.2(12) . . . . ? As7_10 O3F_10 C7F_10 C12F_10 15.9(19) . . . . ? C12F_10 C7F_10 C8F_10 C9F_10 0.0 . . . . ? O3F_10 C7F_10 C8F_10 C9F_10 -178(2) . . . . ? C7F_10 C8F_10 C9F_10 C10F_10 0.0 . . . . ? C8F_10 C9F_10 C10F_10 C11F_10 0.0 . . . . ? C9F_10 C10F_10 C11F_10 C12F_10 0.0 . . . . ? As7_10 O4F_10 C12F_10 C11F_10 170.5(11) . . . . ? As7_10 O4F_10 C12F_10 C7F_10 -3.3(19) . . . . ? C10F_10 C11F_10 C12F_10 O4F_10 -174(2) . . . . ? C10F_10 C11F_10 C12F_10 C7F_10 0.0 . . . . ? C8F_10 C7F_10 C12F_10 O4F_10 174.2(19) . . . . ? O3F_10 C7F_10 C12F_10 O4F_10 -7.7(18) . . . . ? C8F_10 C7F_10 C12F_10 C11F_10 0.0 . . . . ? O3F_10 C7F_10 C12F_10 C11F_10 178.1(19) . . . . ? As7_10 O5F_10 C13F_10 C14F_10 -177.7(13) . . . . ? As7_10 O5F_10 C13F_10 C18F_10 6(2) . . . . ? O5F_10 C13F_10 C14F_10 C15F_10 -176(3) . . . . ? C18F_10 C13F_10 C14F_10 C15F_10 0.0 . . . . ? C13F_10 C14F_10 C15F_10 C16F_10 0.0 . . . . ? C14F_10 C15F_10 C16F_10 C17F_10 0.0 . . . . ? C15F_10 C16F_10 C17F_10 C18F_10 0.0 . . . . ? As7_10 O6F_10 C18F_10 C17F_10 178.1(12) . . . . ? As7_10 O6F_10 C18F_10 C13F_10 -5(2) . . . . ? C16F_10 C17F_10 C18F_10 O6F_10 177(2) . . . . ? C16F_10 C17F_10 C18F_10 C13F_10 0.0 . . . . ? O5F_10 C13F_10 C18F_10 O6F_10 -1(2) . . . . ? C14F_10 C13F_10 C18F_10 O6F_10 -177(2) . . . . ? O5F_10 C13F_10 C18F_10 C17F_10 177(2) . . . . ? C14F_10 C13F_10 C18F_10 C17F_10 0.0 . . . . ? O2G_11 As8_11 O1G_11 C1G_11 14.6(17) . . . . ? O3G_11 As8_11 O1G_11 C1G_11 -75.1(16) . . . . ? O4G_11 As8_11 O1G_11 C1G_11 -165.0(16) . . . . ? O5G_11 As8_11 O1G_11 C1G_11 107.7(16) . . . . ? C13G_11 As8_11 O1G_11 C1G_11 99.3(16) . . . . ? O1G_11 As8_11 O2G_11 C6G_11 -13.6(17) . . . . ? O6G_11 As8_11 O2G_11 C6G_11 168.5(18) . . . . ? O3G_11 As8_11 O2G_11 C6G_11 81.2(17) . . . . ? O5G_11 As8_11 O2G_11 C6G_11 -101.3(17) . . . . ? C13G_11 As8_11 O2G_11 C6G_11 -128.9(17) . . . . ? O1G_11 As8_11 O3G_11 C7G_11 -70.5(17) . . . . ? O2G_11 As8_11 O3G_11 C7G_11 -160.6(18) . . . . ? O6G_11 As8_11 O3G_11 C7G_11 113.2(18) . . . . ? O4G_11 As8_11 O3G_11 C7G_11 15.2(18) . . . . ? C13G_11 As8_11 O3G_11 C7G_11 120(2) . . . . ? O1G_11 As8_11 O4G_11 C12G_11 76.6(16) . . . . ? O6G_11 As8_11 O4G_11 C12G_11 -105.5(17) . . . . ? O3G_11 As8_11 O4G_11 C12G_11 -18.2(16) . . . . ? O5G_11 As8_11 O4G_11 C12G_11 164.5(16) . . . . ? C13G_11 As8_11 O4G_11 C12G_11 -168.5(16) . . . . ? O1G_11 As8_11 O5G_11 C13G_11 -163.9(19) . . . . ? O2G_11 As8_11 O5G_11 C13G_11 -74(2) . . . . ? O6G_11 As8_11 O5G_11 C13G_11 12(2) . . . . ? O4G_11 As8_11 O5G_11 C13G_11 110(2) . . . . ? O1G_11 As8_11 O5G_11 C14G_11 -150.7(19) . . . . ? O2G_11 As8_11 O5G_11 C14G_11 -61(2) . . . . ? O6G_11 As8_11 O5G_11 C14G_11 26(2) . . . . ? O4G_11 As8_11 O5G_11 C14G_11 123.5(19) . . . . ? C13G_11 As8_11 O5G_11 C14G_11 13.3(13) . . . . ? O2G_11 As8_11 O6G_11 C18G_11 83(2) . . . . ? O3G_11 As8_11 O6G_11 C18G_11 172(2) . . . . ? O4G_11 As8_11 O6G_11 C18G_11 -98(2) . . . . ? O5G_11 As8_11 O6G_11 C18G_11 -11(2) . . . . ? C13G_11 As8_11 O6G_11 C18G_11 -4.0(15) . . . . ? As8_11 O1G_11 C1G_11 C2G_11 167.2(14) . . . . ? As8_11 O1G_11 C1G_11 C6G_11 -11.3(19) . . . . ? O1G_11 C1G_11 C2G_11 C3G_11 -178(2) . . . . ? C6G_11 C1G_11 C2G_11 C3G_11 0.0 . . . . ? C1G_11 C2G_11 C3G_11 C4G_11 0.0 . . . . ? C2G_11 C3G_11 C4G_11 C5G_11 0.0 . . . . ? C3G_11 C4G_11 C5G_11 C6G_11 0.0 . . . . ? C4G_11 C5G_11 C6G_11 C1G_11 0.0 . . . . ? C4G_11 C5G_11 C6G_11 O2G_11 178(2) . . . . ? O1G_11 C1G_11 C6G_11 C5G_11 179(2) . . . . ? C2G_11 C1G_11 C6G_11 C5G_11 0.0 . . . . ? O1G_11 C1G_11 C6G_11 O2G_11 0(2) . . . . ? C2G_11 C1G_11 C6G_11 O2G_11 -179(2) . . . . ? As8_11 O2G_11 C6G_11 C5G_11 -168.0(13) . . . . ? As8_11 O2G_11 C6G_11 C1G_11 10(2) . . . . ? As8_11 O3G_11 C7G_11 C8G_11 170.2(12) . . . . ? As8_11 O3G_11 C7G_11 C12G_11 -8(2) . . . . ? O3G_11 C7G_11 C8G_11 C9G_11 -178(2) . . . . ? C12G_11 C7G_11 C8G_11 C9G_11 0.0 . . . . ? C7G_11 C8G_11 C9G_11 C10G_11 0.0 . . . . ? C8G_11 C9G_11 C10G_11 C11G_11 0.0 . . . . ? C9G_11 C10G_11 C11G_11 C12G_11 0.0 . . . . ? C10G_11 C11G_11 C12G_11 C7G_11 0.0 . . . . ? C10G_11 C11G_11 C12G_11 O4G_11 -174(2) . . . . ? O3G_11 C7G_11 C12G_11 C11G_11 178(2) . . . . ? C8G_11 C7G_11 C12G_11 C11G_11 0.0 . . . . ? O3G_11 C7G_11 C12G_11 O4G_11 -8(2) . . . . ? C8G_11 C7G_11 C12G_11 O4G_11 174(2) . . . . ? As8_11 O4G_11 C12G_11 C11G_11 -167.1(12) . . . . ? As8_11 O4G_11 C12G_11 C7G_11 18.6(19) . . . . ? As8_11 O5G_11 C13G_11 C14G_11 161.0(19) . . . . ? As8_11 O5G_11 C13G_11 C18G_11 -11(2) . . . . ? C14G_11 O5G_11 C13G_11 C18G_11 -171(3) . . . . ? C14G_11 O5G_11 C13G_11 As8_11 -161.0(19) . . . . ? O5G_11 C13G_11 C14G_11 C15G_11 -171(3) . . . . ? C18G_11 C13G_11 C14G_11 C15G_11 0.0 . . . . ? As8_11 C13G_11 C14G_11 C15G_11 -134(5) . . . . ? C18G_11 C13G_11 C14G_11 O5G_11 171(3) . . . . ? As8_11 C13G_11 C14G_11 O5G_11 38(4) . . . . ? C13G_11 C14G_11 C15G_11 C16G_11 0.0 . . . . ? O5G_11 C14G_11 C15G_11 C16G_11 -8(3) . . . . ? C14G_11 C15G_11 C16G_11 C17G_11 0.0 . . . . ? C15G_11 C16G_11 C17G_11 C18G_11 0.0 . . . . ? C16G_11 C17G_11 C18G_11 C13G_11 0.0 . . . . ? C16G_11 C17G_11 C18G_11 O6G_11 169(3) . . . . ? O5G_11 C13G_11 C18G_11 C17G_11 172(3) . . . . ? C14G_11 C13G_11 C18G_11 C17G_11 0.0 . . . . ? As8_11 C13G_11 C18G_11 C17G_11 164.5(19) . . . . ? O5G_11 C13G_11 C18G_11 O6G_11 2(3) . . . . ? C14G_11 C13G_11 C18G_11 O6G_11 -170(3) . . . . ? As8_11 C13G_11 C18G_11 O6G_11 -5.1(18) . . . . ? As8_11 O6G_11 C18G_11 C17G_11 -161.7(19) . . . . ? As8_11 O6G_11 C18G_11 C13G_11 7(3) . . . . ? O6H_12 As9_12 O1H_12 C1H_12 -81(2) . . . . ? O2H_12 As9_12 O1H_12 C1H_12 10.5(19) . . . . ? O5H_12 As9_12 O1H_12 C1H_12 -177(2) . . . . ? O4H_12 As9_12 O1H_12 C1H_12 102(2) . . . . ? C13H_12 As9_12 O1H_12 C1H_12 -141(2) . . . . ? O6H_12 As9_12 O2H_12 C6H_12 78.9(18) . . . . ? O3H_12 As9_12 O2H_12 C6H_12 174.7(16) . . . . ? O1H_12 As9_12 O2H_12 C6H_12 -11.5(17) . . . . ? O4H_12 As9_12 O2H_12 C6H_12 -100.3(17) . . . . ? C13H_12 As9_12 O2H_12 C6H_12 73(3) . . . . ? O6H_12 As9_12 O3H_12 C7H_12 -166.0(19) . . . . ? O2H_12 As9_12 O3H_12 C7H_12 102.3(17) . . . . ? O5H_12 As9_12 O3H_12 C7H_12 -70.2(19) . . . . ? O4H_12 As9_12 O3H_12 C7H_12 11.4(18) . . . . ? C13H_12 As9_12 O3H_12 C7H_12 -106.0(19) . . . . ? O6H_12 As9_12 O5H_12 C13H_12 0(2) . . . . ? O3H_12 As9_12 O5H_12 C13H_12 -95(2) . . . . ? O1H_12 As9_12 O5H_12 C13H_12 91(2) . . . . ? O4H_12 As9_12 O5H_12 C13H_12 180(2) . . . . ? O2H_12 As9_12 O6H_12 C18H_12 -165(3) . . . . ? O3H_12 As9_12 O6H_12 C18H_12 104(3) . . . . ? O1H_12 As9_12 O6H_12 C18H_12 -80(3) . . . . ? O5H_12 As9_12 O6H_12 C18H_12 11(3) . . . . ? C13H_12 As9_12 O6H_12 C18H_12 12(2) . . . . ? As9_12 O1H_12 C1H_12 C2H_12 173.0(11) . . . . ? As9_12 O1H_12 C1H_12 C6H_12 -8(2) . . . . ? O1H_12 C1H_12 C2H_12 C3H_12 179(2) . . . . ? C6H_12 C1H_12 C2H_12 C3H_12 0.0 . . . . ? C1H_12 C2H_12 C3H_12 C4H_12 0.0 . . . . ? C2H_12 C3H_12 C4H_12 C5H_12 0.0 . . . . ? C3H_12 C4H_12 C5H_12 C6H_12 0.0 . . . . ? As9_12 O2H_12 C6H_12 C5H_12 -171.9(12) . . . . ? As9_12 O2H_12 C6H_12 C1H_12 9.8(18) . . . . ? C4H_12 C5H_12 C6H_12 O2H_12 -178(2) . . . . ? C4H_12 C5H_12 C6H_12 C1H_12 0.0 . . . . ? O1H_12 C1H_12 C6H_12 O2H_12 -1(2) . . . . ? C2H_12 C1H_12 C6H_12 O2H_12 178.5(19) . . . . ? O1H_12 C1H_12 C6H_12 C5H_12 -179(2) . . . . ? C2H_12 C1H_12 C6H_12 C5H_12 0.0 . . . . ? As9_12 O3H_12 C7H_12 C8H_12 177.1(11) . . . . ? As9_12 O3H_12 C7H_12 C12H_12 -16(2) . . . . ? C12H_12 C7H_12 C8H_12 C9H_12 0.0 . . . . ? O3H_12 C7H_12 C8H_12 C9H_12 167(2) . . . . ? C7H_12 C8H_12 C9H_12 C10H_12 0.0 . . . . ? C8H_12 C9H_12 C10H_12 C11H_12 0.0 . . . . ? C9H_12 C10H_12 C11H_12 C12H_12 0.0 . . . . ? As9_12 O4H_12 C12H_12 C11H_12 177.0(15) . . . . ? As9_12 O4H_12 C12H_12 C7H_12 0(2) . . . . ? C10H_12 C11H_12 C12H_12 O4H_12 -176(3) . . . . ? C10H_12 C11H_12 C12H_12 C7H_12 0.0 . . . . ? C8H_12 C7H_12 C12H_12 O4H_12 177(2) . . . . ? O3H_12 C7H_12 C12H_12 O4H_12 11(2) . . . . ? C8H_12 C7H_12 C12H_12 C11H_12 0.0 . . . . ? O3H_12 C7H_12 C12H_12 C11H_12 -166(3) . . . . ? As9_12 O5H_12 C13H_12 C14H_12 172.2(16) . . . . ? As9_12 O5H_12 C13H_12 C18H_12 -14(3) . . . . ? O5H_12 C13H_12 C14H_12 C15H_12 175(3) . . . . ? C18H_12 C13H_12 C14H_12 C15H_12 0.0 . . . . ? As9_12 C13H_12 C14H_12 C15H_12 -168(5) . . . . ? C13H_12 C14H_12 C15H_12 C16H_12 0.0 . . . . ? C14H_12 C15H_12 C16H_12 C17H_12 0.0 . . . . ? C15H_12 C16H_12 C17H_12 C18H_12 0.0 . . . . ? C16H_12 C17H_12 C18H_12 C13H_12 0.0 . . . . ? C16H_12 C17H_12 C18H_12 O6H_12 157(5) . . . . ? O5H_12 C13H_12 C18H_12 C17H_12 -173(4) . . . . ? C14H_12 C13H_12 C18H_12 C17H_12 0.0 . . . . ? As9_12 C13H_12 C18H_12 C17H_12 175.7(18) . . . . ? O5H_12 C13H_12 C18H_12 O6H_12 21(4) . . . . ? C14H_12 C13H_12 C18H_12 O6H_12 -166(3) . . . . ? As9_12 C13H_12 C18H_12 O6H_12 9.3(17) . . . . ? As9_12 O6H_12 C18H_12 C17H_12 -177(3) . . . . ? As9_12 O6H_12 C18H_12 C13H_12 -17(3) . . . . ? _refine_diff_density_max 1.278 _refine_diff_density_min -0.895 _refine_diff_density_rms 0.149 _vrf_THETM01_nd1024q ; RESPONSE: Due to large solvent and molecular disorder within the structure there was a rapid drop-off in intensity with increasing sin theta / lambda. Data were not observed beyond 0.9 A. The connectivity of the molecules is unequivocal. ; _vrf_PLAT241_nd1024q ; RESPONSE: Significant disorder was observed in the arsenic triscatecholate anions. Though these molcuels exhibit considerable disorder, their identity is correct. The structure is primarily for confirmation of chemical identity. Attempts to model this disorder further did not significantly improve the model and did not add any useful information regarding the strutcre. ; _shelxl_version_number 2012-9 _database_code_depnum_ccdc_archive 'CCDC 933838'