# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Samuel Johnson' _publ_contact_author_address ; Chemistry & Biochemistry University of Windsor 401 Sunset Ave. Windsor ON N9B 3P4 CANADA ; _publ_contact_author_email SJOHNSON@UWINDSOR.CA _publ_section_title ; Facile Assembly of a Cu9 Amido Complex: A New Tripodal Ligand Design that Promotes Transition Metal Cluster Formation ; _publ_requested_category FM loop_ _publ_author_name 'Samuel Johnson' 'Meghan Doster' 'Hua Han' 'Alana L. Keen' # Attachment 'archiveREV.cif' #\#CIF_1.1 # CIF produced by WinGX routine CIF_UPDATE # Created on 2006-01-20 at 13:07:33 # Using CIFtbx version 2.6.2 16 Jun 1998 # Dictionary name : cif_core.dic # Dictionary vers : 2.2 # Request file : c:\program files\wingx\files\archive.dat # CIF files read : sjcus archive2 data_sjcus _database_code_depnum_ccdc_archive 'CCDC 292735' _audit_creation_date 2006-01-20T13:07:33-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C96 H99 Cu9 F36 N6 P2' _chemical_formula_sum 'C96 H99 Cu9 F36 N6 P2' _chemical_formula_weight 2653.91 _chemical_compound_source 'synthesis as described' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/c 1' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 20.570(3) _cell_length_b 21.151(3) _cell_length_c 28.401(3) _cell_angle_alpha 90 _cell_angle_beta 119.442(8) _cell_angle_gamma 90 _cell_volume 10761(2) _cell_formula_units_Z 4 _cell_measurement_temperature 140(2) _cell_measurement_reflns_used 101105 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 25 _cell_measurement_wavelength 0.71073 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description plate _exptl_crystal_colour orange _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.05 _exptl_crystal_density_diffrn 1.638 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5327 _exptl_special_details ; ? ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.88 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS, BRUKER 2001' _exptl_absorpt_correction_T_min 0.7049 _exptl_absorpt_correction_T_max 0.9119 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 140(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_reflns_av_R_equivalents 0.1007 _diffrn_reflns_av_unetI/netI 0.0791 _diffrn_reflns_number 101105 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 25 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 18926 _reflns_number_gt 13645 _reflns_threshold_expression >2sigma(I) #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_structure_solution 'SHELXS-86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+46.2394P] 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_number_reflns 18926 _refine_ls_number_parameters 1317 _refine_ls_number_restraints 49 _refine_ls_R_factor_all 0.1088 _refine_ls_R_factor_gt 0.075 _refine_ls_wR_factor_ref 0.1836 _refine_ls_wR_factor_gt 0.1664 _refine_ls_goodness_of_fit_ref 1.095 _refine_ls_restrained_S_all 1.097 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.264 _refine_diff_density_min -0.895 _refine_diff_density_rms 0.136 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.32 1.265 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.017 0.01 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.006 0.003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.20970(5) 0.66157(4) 0.43981(3) 0.0205(2) Uani 1 1 d . . . Cu2 Cu 0.07992(5) 0.59057(4) 0.38900(3) 0.0222(2) Uani 1 1 d . . . Cu3 Cu 0.10817(5) 0.63159(4) 0.47919(3) 0.0214(2) Uani 1 1 d . . . Cu4 Cu 0.12078(5) 0.74319(4) 0.45797(3) 0.0197(2) Uani 1 1 d . . . Cu5 Cu 0.16460(5) 0.83992(4) 0.43103(4) 0.0219(2) Uani 1 1 d . . . Cu6 Cu 0.29690(5) 0.82444(4) 0.49911(4) 0.0240(2) Uani 1 1 d . . . Cu7 Cu 0.31937(5) 0.74135(4) 0.44549(4) 0.0223(2) Uani 1 1 d . . . Cu8 Cu 0.30189(5) 0.64370(4) 0.39185(4) 0.0243(2) Uani 1 1 d . . . Cu9 Cu 0.31560(5) 0.56832(4) 0.46345(4) 0.0252(2) Uani 1 1 d . . . N1 N 0.0766(3) 0.5919(3) 0.3219(2) 0.0213(13) Uani 1 1 d . . . N2 N 0.0751(3) 0.7887(3) 0.3905(2) 0.0178(12) Uani 1 1 d . . . N3 N 0.2800(3) 0.7322(3) 0.3685(2) 0.0202(13) Uani 1 1 d . . . N4 N 0.3106(3) 0.5446(3) 0.5250(2) 0.0248(14) Uani 1 1 d . . . N5 N 0.3714(3) 0.7567(3) 0.5226(2) 0.0234(14) Uani 1 1 d . . . N6 N 0.1525(3) 0.7045(3) 0.5272(2) 0.0203(13) Uani 1 1 d . . . P1 P 0.14588(10) 0.70264(8) 0.35771(7) 0.0182(4) Uani 1 1 d . . . P2 P 0.27873(10) 0.66596(9) 0.52899(7) 0.0201(4) Uani 1 1 d . . . C1 C 0.1072(4) 0.6428(3) 0.3050(3) 0.0213(16) Uani 1 1 d . . . H1A H 0.0675 0.6617 0.271 0.026 Uiso 1 1 calc R . . H1B H 0.1468 0.6264 0.298 0.026 Uiso 1 1 calc R . . C2 C 0.0642(4) 0.7515(3) 0.3433(3) 0.0193(15) Uani 1 1 d . . . H2A H 0.0538 0.7806 0.3131 0.023 Uiso 1 1 calc R . . H2B H 0.0201 0.7238 0.3316 0.023 Uiso 1 1 calc R . . C3 C 0.2009(4) 0.7514(3) 0.3372(3) 0.0205(15) Uani 1 1 d . . . H3A H 0.1827 0.746 0.2981 0.025 Uiso 1 1 calc R . . H3B H 0.1958 0.7966 0.3441 0.025 Uiso 1 1 calc R . . C4 C 0.0394(4) 0.5462(3) 0.2837(3) 0.0244(16) Uani 1 1 d . . . C5 C 0.0084(4) 0.4940(4) 0.2966(3) 0.0301(18) Uani 1 1 d . . . H5 H 0.0147 0.491 0.332 0.036 Uiso 1 1 calc R . . C6 C -0.0304(4) 0.4475(4) 0.2599(3) 0.0340(19) Uani 1 1 d . . . C7 C -0.0428(5) 0.4506(4) 0.2067(3) 0.036(2) Uani 1 1 d . . . H7 H -0.0715 0.4192 0.1808 0.043 Uiso 1 1 calc R . . C8 C -0.0121(4) 0.5007(4) 0.1933(3) 0.0298(18) Uani 1 1 d . . . C9 C 0.0286(4) 0.5474(3) 0.2311(3) 0.0268(17) Uani 1 1 d . . . H9 H 0.0496 0.581 0.2207 0.032 Uiso 1 1 calc R . . C10 C -0.0612(7) 0.3939(5) 0.2754(4) 0.059(3) Uani 1 1 d . . . C11 C -0.0215(5) 0.5086(4) 0.1379(3) 0.036(2) Uani 1 1 d . . . C12 C 0.3272(4) 0.7594(3) 0.3506(3) 0.0236(16) Uani 1 1 d . . . C13 C 0.4024(5) 0.7414(4) 0.3766(4) 0.039(2) Uani 1 1 d . . . H13 H 0.4204 0.7125 0.406 0.047 Uiso 1 1 calc R . . C14 C 0.4506(5) 0.7649(5) 0.3603(4) 0.050(3) Uani 1 1 d . . . C15 C 0.4264(5) 0.8085(5) 0.3185(4) 0.051(3) Uani 1 1 d . . . H15 H 0.4599 0.8256 0.3079 0.062 Uiso 1 1 calc R . . C16 C 0.3532(5) 0.8262(4) 0.2932(3) 0.038(2) Uani 1 1 d . . . C17 C 0.3030(4) 0.8027(4) 0.3089(3) 0.0302(18) Uani 1 1 d . . . H17 H 0.2525 0.8164 0.2909 0.036 Uiso 1 1 calc R . . C18 C 0.5301(6) 0.7422(7) 0.3881(6) 0.073(4) Uani 1 1 d . . . C19 C 0.3248(6) 0.8717(6) 0.2468(5) 0.062(3) Uani 1 1 d . . . C20 C 0.0084(4) 0.8190(3) 0.3828(3) 0.0195(15) Uani 1 1 d . . . C21 C 0.0085(4) 0.8472(3) 0.4267(3) 0.0238(16) Uani 1 1 d . . . H21 H 0.0531 0.8472 0.4606 0.029 Uiso 1 1 calc R . . C22 C -0.0547(4) 0.8755(3) 0.4224(3) 0.0290(18) Uani 1 1 d . . . C23 C -0.1205(5) 0.8750(4) 0.3735(4) 0.046(2) Uani 1 1 d . . . H23 H -0.1648 0.8927 0.3705 0.055 Uiso 1 1 calc R . . C24 C -0.1207(5) 0.8482(4) 0.3292(4) 0.045(2) Uani 1 1 d . . . C25 C -0.0568(4) 0.8201(4) 0.3335(3) 0.035(2) Uani 1 1 d . . . H25 H -0.0579 0.8017 0.3026 0.042 Uiso 1 1 calc R . . C26 C -0.0543(5) 0.9061(4) 0.4694(4) 0.046(2) Uani 1 1 d . . . C27 C -0.1895(7) 0.8492(8) 0.2765(6) 0.092(5) Uani 1 1 d . . . C28 C 0.3015(4) 0.5879(3) 0.5606(3) 0.0239(16) Uani 1 1 d . . . H28A H 0.3482 0.5901 0.5958 0.029 Uiso 1 1 calc R . . H28B H 0.261 0.5731 0.5671 0.029 Uiso 1 1 calc R . . C29 C 0.3701(4) 0.7035(3) 0.5553(3) 0.0238(16) Uani 1 1 d . . . H29A H 0.3865 0.7188 0.5925 0.029 Uiso 1 1 calc R . . H29B H 0.4065 0.6713 0.5577 0.029 Uiso 1 1 calc R . . C30 C 0.2348(4) 0.7067(3) 0.5634(3) 0.0214(16) Uani 1 1 d . . . H30A H 0.2485 0.6855 0.5981 0.026 Uiso 1 1 calc R . . H30B H 0.2521 0.7511 0.571 0.026 Uiso 1 1 calc R . . C31 C 0.3106(4) 0.4811(4) 0.5370(3) 0.0300(18) Uani 1 1 d . . . C32 C 0.3046(4) 0.4352(4) 0.4990(4) 0.035(2) Uani 1 1 d . . . H32 H 0.3055 0.4481 0.4673 0.042 Uiso 1 1 calc R . . C33 C 0.2976(5) 0.3720(4) 0.5073(4) 0.044(2) Uani 1 1 d . . . C34 C 0.2987(5) 0.3501(4) 0.5529(4) 0.042(2) Uani 1 1 d . . . H34 H 0.293 0.3064 0.5577 0.05 Uiso 1 1 calc R . . C35 C 0.3083(5) 0.3939(4) 0.5920(4) 0.043(2) Uani 1 1 d . E . C36 C 0.3147(4) 0.4586(4) 0.5850(3) 0.0334(19) Uani 1 1 d . . . H36 H 0.322 0.4875 0.6128 0.04 Uiso 1 1 calc R . . C37 C 0.2864(5) 0.3275(4) 0.4621(5) 0.051(3) Uani 1 1 d . . . C38 C 0.3131(5) 0.3739(4) 0.6441(4) 0.068(4) Uani 1 1 d D . . C39 C 0.4441(4) 0.7802(4) 0.5391(3) 0.0280(18) Uani 1 1 d . . . C40 C 0.4531(4) 0.8270(4) 0.5079(3) 0.035(2) Uani 1 1 d . . . H40 H 0.41 0.8436 0.4775 0.042 Uiso 1 1 calc R . . C41 C 0.5220(5) 0.8498(5) 0.5199(4) 0.048(2) Uani 1 1 d . . . C42 C 0.5855(5) 0.8263(5) 0.5647(4) 0.055(3) Uani 1 1 d . . . H42 H 0.6335 0.8419 0.5736 0.066 Uiso 1 1 calc R . . C43 C 0.5780(4) 0.7798(4) 0.5962(4) 0.039(2) Uani 1 1 d . . . C44 C 0.5078(4) 0.7568(4) 0.5839(3) 0.0350(19) Uani 1 1 d . . . H44 H 0.5035 0.7253 0.606 0.042 Uiso 1 1 calc R . . C45 C 0.5293(6) 0.8989(6) 0.4854(6) 0.077(4) Uani 1 1 d . . . C46 C 0.6446(6) 0.7564(6) 0.6464(5) 0.064(3) Uani 1 1 d . . . C47 C 0.1108(4) 0.7271(3) 0.5511(3) 0.0237(17) Uani 1 1 d . . . C48 C 0.0333(5) 0.7186(4) 0.5237(4) 0.0321(19) Uani 1 1 d . . . H48 H 0.0104 0.6982 0.4895 0.038 Uiso 1 1 calc R . . C49 C -0.0108(6) 0.7391(4) 0.5448(5) 0.048(3) Uani 1 1 d . . . C50 C 0.0213(6) 0.7692(5) 0.5941(4) 0.053(3) Uani 1 1 d . . . H50 H -0.0083 0.7836 0.6092 0.064 Uiso 1 1 calc R . . C51 C 0.0978(6) 0.7780(5) 0.6212(4) 0.049(3) Uani 1 1 d . . . C52 C 0.1419(5) 0.7573(4) 0.6004(3) 0.0321(19) Uani 1 1 d . . . H52 H 0.1943 0.7638 0.6203 0.039 Uiso 1 1 calc R . . C53 C -0.0914(7) 0.7259(6) 0.5155(6) 0.072(4) Uani 1 1 d . . . C54 C 0.1326(9) 0.8122(9) 0.6738(5) 0.097(5) Uani 1 1 d . . . C55 C 0.0354(4) 0.5680(3) 0.4345(3) 0.0239(16) Uani 1 1 d . . . C56 C -0.0405(4) 0.5867(3) 0.4040(3) 0.0238(16) Uani 1 1 d . . . C57 C -0.0959(4) 0.5437(4) 0.3928(3) 0.0303(18) Uani 1 1 d . . . H57 H -0.1464 0.5573 0.373 0.036 Uiso 1 1 calc R . . C58 C -0.0815(4) 0.4810(4) 0.4089(3) 0.0261(17) Uani 1 1 d . . . C59 C -0.0071(4) 0.4619(4) 0.4389(3) 0.0273(17) Uani 1 1 d . . . H59 H 0.0038 0.4193 0.451 0.033 Uiso 1 1 calc R . . C60 C 0.0506(4) 0.5031(3) 0.4513(3) 0.0251(17) Uani 1 1 d . . . C61 C -0.0636(4) 0.6540(4) 0.3817(3) 0.035(2) Uani 1 1 d . . . H61A H -0.0193 0.6811 0.3965 0.053 Uiso 1 1 calc R . . H61B H -0.0991 0.6706 0.3922 0.053 Uiso 1 1 calc R . . H61C H -0.087 0.6531 0.3422 0.053 Uiso 1 1 calc R . . C62 C -0.1437(5) 0.4349(4) 0.3942(4) 0.041(2) Uani 1 1 d . . . H62A H -0.1393 0.4003 0.373 0.062 Uiso 1 1 calc R . . H62B H -0.1917 0.4563 0.3728 0.062 Uiso 1 1 calc R . . H62C H -0.1408 0.4177 0.4272 0.062 Uiso 1 1 calc R . . C63 C 0.1289(4) 0.4799(4) 0.4816(3) 0.0340(19) Uani 1 1 d . . . H63A H 0.163 0.5137 0.484 0.051 Uiso 1 1 calc R . . H63B H 0.1348 0.4436 0.4626 0.051 Uiso 1 1 calc R . . H63C H 0.1405 0.4671 0.5181 0.051 Uiso 1 1 calc R . . C64 C 0.2403(4) 0.9044(3) 0.4749(3) 0.0261(17) Uani 1 1 d . . . C65 C 0.2570(4) 0.9436(4) 0.4411(3) 0.0298(18) Uani 1 1 d . . . C66 C 0.2593(4) 1.0090(4) 0.4479(4) 0.040(2) Uani 1 1 d . . . H66 H 0.2722 1.0349 0.4264 0.048 Uiso 1 1 calc R . . C67 C 0.2436(4) 1.0368(4) 0.4845(4) 0.042(2) Uani 1 1 d . . . C68 C 0.2267(4) 0.9987(4) 0.5172(4) 0.038(2) Uani 1 1 d . . . H68 H 0.2164 1.0178 0.5431 0.045 Uiso 1 1 calc R . . C69 C 0.2246(4) 0.9333(3) 0.5126(3) 0.0271(17) Uani 1 1 d . . . C70 C 0.2727(5) 0.9164(4) 0.3987(3) 0.0347(19) Uani 1 1 d . . . H70A H 0.2702 0.8702 0.3993 0.052 Uiso 1 1 calc R . . H70B H 0.3227 0.9293 0.4063 0.052 Uiso 1 1 calc R . . H70C H 0.2355 0.9321 0.363 0.052 Uiso 1 1 calc R . . C71 C 0.2428(6) 1.1083(4) 0.4896(5) 0.064(3) Uani 1 1 d . . . H71A H 0.2566 1.1195 0.5269 0.096 Uiso 1 1 calc R . . H71B H 0.1927 1.1244 0.4649 0.096 Uiso 1 1 calc R . . H71C H 0.2787 1.1271 0.4804 0.096 Uiso 1 1 calc R . . C72 C 0.2082(5) 0.8959(4) 0.5507(4) 0.040(2) Uani 1 1 d . . . H72A H 0.193 0.853 0.5366 0.061 Uiso 1 1 calc R . . H72B H 0.1677 0.9164 0.5538 0.061 Uiso 1 1 calc R . . H72C H 0.253 0.8941 0.5863 0.061 Uiso 1 1 calc R . . C73 C 0.3518(4) 0.5609(3) 0.4114(3) 0.0258(17) Uani 1 1 d . . . C74 C 0.3180(5) 0.5129(4) 0.3719(3) 0.0312(18) Uani 1 1 d . . . C75 C 0.3618(5) 0.4752(4) 0.3592(3) 0.038(2) Uani 1 1 d . . . H75 H 0.3385 0.4428 0.333 0.046 Uiso 1 1 calc R . . C76 C 0.4372(5) 0.4827(4) 0.3829(4) 0.042(2) Uani 1 1 d . . . C77 C 0.4711(5) 0.5290(4) 0.4219(3) 0.036(2) Uani 1 1 d . . . H77 H 0.5237 0.5341 0.4389 0.043 Uiso 1 1 calc R . . C78 C 0.4305(4) 0.5679(4) 0.4367(3) 0.0310(18) Uani 1 1 d . . . C79 C 0.2344(5) 0.5027(4) 0.3440(4) 0.043(2) Uani 1 1 d . . . H79A H 0.213 0.5282 0.3619 0.064 Uiso 1 1 calc R . . H79B H 0.2239 0.4579 0.3461 0.064 Uiso 1 1 calc R . . H79C H 0.2121 0.5154 0.306 0.064 Uiso 1 1 calc R . . C80 C 0.4840(6) 0.4418(6) 0.3666(4) 0.068(3) Uani 1 1 d . . . H80A H 0.5353 0.4392 0.3968 0.101 Uiso 1 1 calc R . . H80B H 0.4843 0.4606 0.3352 0.101 Uiso 1 1 calc R . . H80C H 0.4626 0.3992 0.3574 0.101 Uiso 1 1 calc R . . C81 C 0.4723(5) 0.6138(4) 0.4820(3) 0.036(2) Uani 1 1 d . . . H81A H 0.4371 0.6436 0.4838 0.054 Uiso 1 1 calc R . . H81B H 0.5084 0.6371 0.4755 0.054 Uiso 1 1 calc R . . H81C H 0.4989 0.5908 0.5162 0.054 Uiso 1 1 calc R . . C82 C 0.9200(13) 0.7500(10) 0.6841(10) 0.078(7) Uiso 0.5 1 d PD . . H82A H 0.9259 0.7343 0.654 0.117 Uiso 0.5 1 calc PR . . H82B H 0.8891 0.7203 0.6911 0.117 Uiso 0.5 1 calc PR . . H82C H 0.9691 0.7537 0.7165 0.117 Uiso 0.5 1 calc PR . . C83 C 0.8857(9) 0.8087(7) 0.6709(6) 0.106(5) Uiso 1 1 d D . . H83A H 0.837 0.8043 0.6375 0.127 Uiso 1 1 calc R . . H83B H 0.9168 0.8376 0.6628 0.127 Uiso 1 1 calc R . . C84 C 0.8732(8) 0.8380(6) 0.7126(6) 0.090(4) Uiso 1 1 d D . . H84A H 0.8507 0.8059 0.7257 0.108 Uiso 1 1 calc R . . H84B H 0.9222 0.8498 0.7435 0.108 Uiso 1 1 calc R . . C85 C 0.8259(8) 0.8933(7) 0.6958(6) 0.102(5) Uiso 1 1 d D . . H85A H 0.7775 0.8815 0.6642 0.122 Uiso 1 1 calc R . . H85B H 0.8492 0.9254 0.6834 0.122 Uiso 1 1 calc R . . C86 C 0.8105(10) 0.9230(9) 0.7356(7) 0.131(6) Uiso 1 1 d D . . H86A H 0.8115 0.8903 0.7609 0.157 Uiso 1 1 calc R . . H86B H 0.8503 0.9541 0.7568 0.157 Uiso 1 1 calc R . . C87 C 0.7404(17) 0.9540(19) 0.7115(16) 0.169(17) Uiso 0.5 1 d PD . . H87A H 0.7327 0.9734 0.7397 0.254 Uiso 0.5 1 calc PR . . H87B H 0.7007 0.9232 0.6913 0.254 Uiso 0.5 1 calc PR . . H87C H 0.7394 0.9868 0.6868 0.254 Uiso 0.5 1 calc PR . . C88 C 0.455(3) 0.951(2) 0.6028(19) 0.166(18) Uiso 0.5 1 d PD A 2 H88A H 0.4988 0.9322 0.6033 0.249 Uiso 0.5 1 calc PR A 2 H88B H 0.4264 0.9752 0.5694 0.249 Uiso 0.5 1 calc PR A 2 H88C H 0.4234 0.9175 0.6047 0.249 Uiso 0.5 1 calc PR A 2 C89 C 0.478(3) 0.991(2) 0.647(2) 0.19(2) Uiso 0.5 1 d PD A 2 H89A H 0.5104 1.0252 0.6459 0.23 Uiso 0.5 1 calc PR A 2 H89B H 0.5072 0.9674 0.6813 0.23 Uiso 0.5 1 calc PR A 2 C90 C 0.415(2) 1.0182(18) 0.6461(15) 0.134(13) Uiso 0.5 1 d PD A 2 H90A H 0.3815 0.9833 0.6441 0.161 Uiso 0.5 1 calc PR A 2 H90B H 0.3879 1.043 0.6123 0.161 Uiso 0.5 1 calc PR A 2 C91 C 0.426(3) 1.058(2) 0.6895(18) 0.161(16) Uiso 0.5 1 d PD A 2 H91A H 0.4412 1.0288 0.7205 0.193 Uiso 0.5 1 calc PR A 2 H91B H 0.4717 1.0824 0.6978 0.193 Uiso 0.5 1 calc PR A 2 C92 C 0.379(5) 1.102(3) 0.694(4) 0.31(6) Uiso 0.5 1 d PD A 2 H92A H 0.4047 1.1221 0.7297 0.46 Uiso 0.5 1 calc PR A 2 H92B H 0.3341 1.0799 0.6902 0.46 Uiso 0.5 1 calc PR A 2 H92C H 0.3636 1.1338 0.6658 0.46 Uiso 0.5 1 calc PR A 2 C93 C 0.355(4) 1.088(3) 0.666(3) 0.23(3) Uiso 0.5 1 d PD B 3 H93A H 0.3143 1.0968 0.6288 0.35 Uiso 0.5 1 calc PR B 3 H93B H 0.4026 1.0877 0.6656 0.35 Uiso 0.5 1 calc PR B 3 H93C H 0.3561 1.1215 0.69 0.35 Uiso 0.5 1 calc PR B 3 C94 C 0.343(3) 1.029(2) 0.683(2) 0.21(2) Uiso 0.5 1 d PD B 3 H94A H 0.3467 1.0009 0.6565 0.257 Uiso 0.5 1 calc PR B 3 H94B H 0.2887 1.0317 0.6698 0.257 Uiso 0.5 1 calc PR B 3 C95 C 0.362(2) 0.9837(19) 0.7260(17) 0.147(14) Uiso 0.5 1 d PD B 3 H95A H 0.4074 0.9619 0.7299 0.177 Uiso 0.5 1 calc PR B 3 H95B H 0.3796 1.0095 0.7591 0.177 Uiso 0.5 1 calc PR B 3 C96 C 0.318(3) 0.9348(19) 0.7304(18) 0.179(19) Uiso 0.5 1 d PD B 3 H96A H 0.2745 0.956 0.7301 0.215 Uiso 0.5 1 calc PR B 3 H96B H 0.2972 0.9098 0.6966 0.215 Uiso 0.5 1 calc PR B 3 C97 C 0.3454(19) 0.8902(15) 0.7737(13) 0.098(10) Uiso 0.5 1 d PD B 3 H97A H 0.3054 0.8608 0.7682 0.147 Uiso 0.5 1 calc PR B 3 H97B H 0.3628 0.9127 0.808 0.147 Uiso 0.5 1 calc PR B 3 H97C H 0.3869 0.8666 0.7745 0.147 Uiso 0.5 1 calc PR B 3 C98 C 0.374(3) 0.902(3) 0.764(2) 0.21(3) Uiso 0.5 1 d PD C 1 H98A H 0.3281 0.9213 0.7596 0.32 Uiso 0.5 1 calc PR C 1 H98B H 0.4069 0.9342 0.7629 0.32 Uiso 0.5 1 calc PR C 1 H98C H 0.3992 0.8794 0.7987 0.32 Uiso 0.5 1 calc PR C 1 C99 C 0.355(2) 0.856(2) 0.7200(17) 0.155(15) Uiso 0.5 1 d PD C 1 H99A H 0.3207 0.8231 0.7197 0.186 Uiso 0.5 1 calc PR C 1 H99B H 0.3315 0.8777 0.6845 0.186 Uiso 0.5 1 calc PR C 1 C100 C 0.427(2) 0.8304(17) 0.7335(15) 0.137(13) Uiso 0.5 1 d PD C 1 H00A H 0.4508 0.8143 0.771 0.165 Uiso 0.5 1 calc PR C 1 H00B H 0.4584 0.8646 0.7319 0.165 Uiso 0.5 1 calc PR C 1 C101 C 0.4222(17) 0.7796(15) 0.6976(12) 0.088(9) Uiso 0.5 1 d PD C 1 H01A H 0.4029 0.7965 0.6606 0.106 Uiso 0.5 1 calc PR C 1 H01B H 0.3866 0.7471 0.6963 0.106 Uiso 0.5 1 calc PR C 1 C102 C 0.495(2) 0.750(2) 0.7153(17) 0.163(17) Uiso 0.5 1 d PD C 1 H02A H 0.4892 0.715 0.691 0.245 Uiso 0.5 1 calc PR C 1 H02B H 0.5146 0.7339 0.7522 0.245 Uiso 0.5 1 calc PR C 1 H02C H 0.5295 0.7814 0.7146 0.245 Uiso 0.5 1 calc PR C 1 C103 C 0.452(3) 0.796(3) 0.703(2) 0.22(3) Uiso 0.5 1 d PD D 4 H03A H 0.4157 0.7656 0.7029 0.327 Uiso 0.5 1 calc PR D 4 H03B H 0.476 0.8186 0.7374 0.327 Uiso 0.5 1 calc PR D 4 H03C H 0.4897 0.773 0.6982 0.327 Uiso 0.5 1 calc PR D 4 C104 C 0.414(3) 0.840(2) 0.6598(19) 0.172(18) Uiso 0.5 1 d PD D 4 H04A H 0.3781 0.8661 0.6644 0.206 Uiso 0.5 1 calc PR D 4 H04B H 0.3891 0.8186 0.624 0.206 Uiso 0.5 1 calc PR D 4 C105 C 0.479(3) 0.875(2) 0.668(2) 0.176(18) Uiso 0.5 1 d PD D 4 H05A H 0.5052 0.8922 0.7053 0.211 Uiso 0.5 1 calc PR D 4 H05B H 0.5136 0.8473 0.663 0.211 Uiso 0.5 1 calc PR D 4 C106 C 0.454(3) 0.926(2) 0.630(2) 0.19(2) Uiso 0.5 1 d PD D 4 H06A H 0.423 0.9096 0.5922 0.224 Uiso 0.5 1 calc PR D 4 H06B H 0.4246 0.9571 0.6373 0.224 Uiso 0.5 1 calc PR D 4 C107 C 0.523(3) 0.952(3) 0.638(3) 0.25(3) Uiso 0.5 1 d PD D 4 H07A H 0.5121 0.9866 0.6121 0.38 Uiso 0.5 1 calc PR D 4 H07B H 0.5513 0.919 0.6315 0.38 Uiso 0.5 1 calc PR D 4 H07C H 0.5514 0.9677 0.6747 0.38 Uiso 0.5 1 calc PR D 4 F1 F -0.0435(5) 0.3892(3) 0.3246(3) 0.115(3) Uani 1 1 d . . . F2 F -0.1329(6) 0.3930(7) 0.2505(6) 0.233(9) Uani 1 1 d . . . F3 F -0.0501(9) 0.3408(3) 0.2619(5) 0.186(7) Uani 1 1 d . . . F4 F 0.0431(3) 0.5026(3) 0.1381(2) 0.0612(16) Uani 1 1 d . . . F5 F -0.0494(4) 0.5641(3) 0.1167(2) 0.0629(17) Uani 1 1 d . . . F6 F -0.0678(3) 0.4653(2) 0.10337(18) 0.0472(13) Uani 1 1 d . . . F7 F 0.5321(4) 0.6822(5) 0.3755(4) 0.130(4) Uani 1 1 d . . . F8 F 0.5590(4) 0.7403(5) 0.4415(3) 0.109(3) Uani 1 1 d . . . F9 F 0.5737(4) 0.7729(5) 0.3774(4) 0.133(4) Uani 1 1 d . . . F10 F 0.2820(7) 0.8436(4) 0.2007(3) 0.141(4) Uani 1 1 d . . . F11 F 0.3744(5) 0.8986(6) 0.2402(4) 0.174(6) Uani 1 1 d . . . F12 F 0.2803(5) 0.9143(4) 0.2467(3) 0.115(3) Uani 1 1 d . . . F13 F 0.0116(3) 0.9024(3) 0.5148(2) 0.0649(17) Uani 1 1 d . . . F14 F -0.1030(4) 0.8800(3) 0.4821(3) 0.0751(19) Uani 1 1 d . . . F15 F -0.0721(3) 0.9666(2) 0.4609(2) 0.0646(17) Uani 1 1 d . . . F16 F -0.2237(6) 0.7939(7) 0.2678(5) 0.207(7) Uani 1 1 d . . . F17 F -0.1805(5) 0.8498(7) 0.2353(3) 0.173(6) Uani 1 1 d . . . F18 F -0.2380(6) 0.8876(8) 0.2691(4) 0.228(8) Uani 1 1 d . . . F19 F 0.2799(4) 0.2679(2) 0.4732(3) 0.0756(19) Uani 1 1 d . . . F20 F 0.3437(4) 0.3297(3) 0.4528(3) 0.0736(19) Uani 1 1 d . . . F21 F 0.2261(4) 0.3409(3) 0.4163(3) 0.088(2) Uani 1 1 d . . . F22A F 0.2989(7) 0.4185(5) 0.6712(4) 0.052(3) Uiso 0.5 1 d PD E 1 F23A F 0.3705(7) 0.3391(7) 0.6766(6) 0.088(4) Uiso 0.5 1 d PD E 1 F24A F 0.2543(8) 0.3385(8) 0.6359(7) 0.099(5) Uiso 0.5 1 d PD E 1 F22B F 0.3126(10) 0.3108(5) 0.6466(7) 0.097(5) Uiso 0.5 1 d PD E 2 F23B F 0.2565(9) 0.3929(10) 0.6493(8) 0.116(6) Uiso 0.5 1 d PD E 2 F24B F 0.3826(6) 0.3809(7) 0.6851(5) 0.075(4) Uiso 0.5 1 d PD E 2 F25 F 0.4677(4) 0.9173(4) 0.4460(4) 0.134(4) Uani 1 1 d . . . F26 F 0.5714(6) 0.8795(5) 0.4650(5) 0.154(5) Uani 1 1 d . . . F27 F 0.5663(5) 0.9483(4) 0.5136(4) 0.139(4) Uani 1 1 d . . . F28 F 0.6542(4) 0.7858(5) 0.6891(3) 0.123(4) Uani 1 1 d . . . F29 F 0.7073(3) 0.7619(3) 0.6438(3) 0.080(2) Uani 1 1 d . . . F30 F 0.6397(3) 0.6954(4) 0.6538(3) 0.097(3) Uani 1 1 d . . . F31 F -0.1310(4) 0.7638(3) 0.5275(4) 0.097(3) Uani 1 1 d . . . F32 F -0.1092(5) 0.6717(4) 0.5146(8) 0.253(10) Uani 1 1 d . . . F33 F -0.1219(4) 0.7418(5) 0.4621(5) 0.134(4) Uani 1 1 d . . . F34 F 0.0912(6) 0.8092(8) 0.6976(4) 0.202(7) Uani 1 1 d . . . F35 F 0.1431(7) 0.8717(5) 0.6697(4) 0.166(6) Uani 1 1 d . . . F36 F 0.1972(5) 0.7883(4) 0.7091(3) 0.116(3) 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 0.0240(5) 0.0202(5) 0.0160(5) 0.0010(4) 0.0089(4) 0.0008(4) Cu2 0.0288(5) 0.0211(5) 0.0187(5) -0.0013(4) 0.0133(4) -0.0044(4) Cu3 0.0260(5) 0.0184(4) 0.0212(5) -0.0010(4) 0.0126(4) -0.0012(4) Cu4 0.0222(5) 0.0189(4) 0.0173(5) 0.0014(4) 0.0091(4) 0.0016(4) Cu5 0.0206(5) 0.0182(4) 0.0244(5) -0.0005(4) 0.0092(4) -0.0014(4) Cu6 0.0221(5) 0.0198(5) 0.0261(5) -0.0007(4) 0.0088(4) 0.0021(4) Cu7 0.0217(5) 0.0216(5) 0.0213(5) 0.0015(4) 0.0088(4) 0.0010(4) Cu8 0.0281(5) 0.0202(5) 0.0268(5) 0.0028(4) 0.0152(4) 0.0044(4) Cu9 0.0314(5) 0.0205(5) 0.0270(5) 0.0014(4) 0.0169(4) 0.0032(4) N1 0.032(3) 0.019(3) 0.015(3) -0.003(2) 0.013(3) -0.005(3) N2 0.019(3) 0.016(3) 0.018(3) 0.002(2) 0.009(3) 0.001(2) N3 0.026(3) 0.015(3) 0.018(3) 0.003(2) 0.009(3) 0.000(2) N4 0.031(4) 0.019(3) 0.027(4) 0.006(3) 0.016(3) 0.008(3) N5 0.019(3) 0.029(3) 0.014(3) -0.002(3) 0.001(3) 0.002(3) N6 0.028(3) 0.017(3) 0.021(3) 0.000(2) 0.016(3) 0.001(3) P1 0.0205(9) 0.0191(9) 0.0141(9) 0.0009(7) 0.0079(8) -0.0003(7) P2 0.0225(10) 0.0202(10) 0.0168(10) 0.0012(8) 0.0089(8) 0.0030(8) C1 0.024(4) 0.024(4) 0.016(4) -0.002(3) 0.010(3) -0.001(3) C2 0.019(4) 0.019(4) 0.021(4) 0.003(3) 0.011(3) -0.001(3) C3 0.022(4) 0.022(4) 0.013(4) 0.000(3) 0.005(3) -0.004(3) C4 0.022(4) 0.028(4) 0.017(4) -0.006(3) 0.005(3) 0.000(3) C5 0.042(5) 0.028(4) 0.022(4) -0.007(3) 0.016(4) -0.007(4) C6 0.034(5) 0.030(5) 0.037(5) -0.011(4) 0.017(4) -0.003(4) C7 0.039(5) 0.033(5) 0.031(5) -0.018(4) 0.013(4) -0.012(4) C8 0.026(4) 0.034(5) 0.025(4) -0.006(3) 0.009(4) 0.004(3) C9 0.027(4) 0.022(4) 0.030(4) -0.002(3) 0.013(4) -0.003(3) C10 0.079(8) 0.046(6) 0.056(7) -0.033(5) 0.036(6) -0.047(6) C11 0.046(5) 0.032(5) 0.030(5) -0.008(4) 0.018(4) 0.000(4) C12 0.027(4) 0.027(4) 0.021(4) 0.003(3) 0.015(3) 0.002(3) C13 0.033(5) 0.044(5) 0.050(6) 0.013(4) 0.027(4) 0.008(4) C14 0.040(5) 0.060(6) 0.058(6) 0.025(5) 0.031(5) 0.015(5) C15 0.033(5) 0.074(7) 0.062(7) 0.023(5) 0.035(5) 0.006(5) C16 0.031(5) 0.048(5) 0.039(5) 0.016(4) 0.021(4) 0.005(4) C17 0.029(4) 0.035(5) 0.027(4) 0.000(4) 0.015(4) -0.001(4) C18 0.048(7) 0.091(10) 0.096(10) 0.052(8) 0.047(7) 0.026(7) C19 0.041(6) 0.090(9) 0.068(8) 0.037(7) 0.037(6) 0.011(6) C20 0.024(4) 0.009(3) 0.024(4) 0.002(3) 0.012(3) -0.001(3) C21 0.023(4) 0.021(4) 0.029(4) 0.006(3) 0.013(3) 0.002(3) C22 0.032(4) 0.018(4) 0.043(5) -0.002(3) 0.023(4) 0.000(3) C23 0.033(5) 0.045(6) 0.059(6) -0.008(5) 0.021(5) 0.012(4) C24 0.027(5) 0.051(6) 0.041(5) -0.002(4) 0.004(4) 0.012(4) C25 0.031(5) 0.034(5) 0.031(5) -0.001(4) 0.007(4) 0.008(4) C26 0.040(5) 0.032(5) 0.078(8) 0.000(5) 0.037(6) 0.003(4) C27 0.038(7) 0.137(14) 0.063(9) -0.039(9) -0.005(6) 0.026(8) C28 0.025(4) 0.022(4) 0.029(4) 0.006(3) 0.017(4) 0.008(3) C29 0.022(4) 0.030(4) 0.015(4) 0.001(3) 0.006(3) 0.004(3) C30 0.025(4) 0.024(4) 0.011(4) 0.000(3) 0.005(3) 0.000(3) C31 0.023(4) 0.030(4) 0.032(5) 0.003(4) 0.009(4) 0.006(3) C32 0.031(5) 0.030(5) 0.048(5) 0.006(4) 0.022(4) 0.007(4) C33 0.027(5) 0.027(5) 0.076(7) 0.004(5) 0.024(5) 0.007(4) C34 0.030(5) 0.021(4) 0.071(7) 0.016(4) 0.023(5) 0.007(4) C35 0.032(5) 0.041(5) 0.058(6) 0.026(5) 0.024(5) 0.015(4) C36 0.027(4) 0.033(5) 0.044(5) 0.014(4) 0.021(4) 0.011(4) C37 0.042(6) 0.020(5) 0.083(8) 0.000(5) 0.024(6) 0.004(4) C38 0.050(6) 0.054(7) 0.113(10) 0.055(7) 0.050(7) 0.033(5) C39 0.023(4) 0.028(4) 0.033(5) -0.006(4) 0.014(4) -0.003(3) C40 0.026(4) 0.037(5) 0.034(5) 0.006(4) 0.007(4) 0.004(4) C41 0.039(5) 0.047(6) 0.058(6) 0.001(5) 0.023(5) -0.007(4) C42 0.022(5) 0.059(7) 0.069(7) -0.004(6) 0.011(5) -0.010(4) C43 0.025(4) 0.044(5) 0.038(5) -0.003(4) 0.008(4) 0.001(4) C44 0.030(5) 0.035(5) 0.034(5) 0.001(4) 0.012(4) -0.002(4) C45 0.034(6) 0.070(8) 0.123(11) 0.029(8) 0.035(7) -0.012(6) C46 0.032(6) 0.073(8) 0.058(7) -0.006(6) 0.001(5) -0.007(5) C47 0.041(5) 0.014(4) 0.026(4) 0.011(3) 0.024(4) 0.012(3) C48 0.039(5) 0.022(4) 0.046(5) 0.003(4) 0.029(4) 0.001(3) C49 0.061(6) 0.029(5) 0.083(8) 0.011(5) 0.057(6) 0.013(4) C50 0.080(8) 0.048(6) 0.065(7) 0.017(5) 0.062(7) 0.030(5) C51 0.074(7) 0.054(6) 0.032(5) 0.014(4) 0.036(5) 0.033(5) C52 0.045(5) 0.030(4) 0.022(4) 0.003(3) 0.017(4) 0.010(4) C53 0.055(8) 0.072(9) 0.113(11) 0.012(8) 0.060(8) 0.011(6) C54 0.106(11) 0.137(14) 0.041(7) -0.006(8) 0.031(8) 0.060(11) C55 0.027(4) 0.028(4) 0.026(4) -0.002(3) 0.020(4) -0.003(3) C56 0.026(4) 0.022(4) 0.026(4) -0.001(3) 0.016(3) 0.001(3) C57 0.028(4) 0.033(5) 0.028(4) 0.009(4) 0.013(4) 0.008(3) C58 0.032(4) 0.029(4) 0.020(4) -0.003(3) 0.014(3) -0.006(3) C59 0.035(5) 0.021(4) 0.029(4) 0.000(3) 0.018(4) -0.006(3) C60 0.027(4) 0.022(4) 0.026(4) 0.002(3) 0.013(4) 0.002(3) C61 0.025(4) 0.034(5) 0.041(5) 0.012(4) 0.013(4) 0.003(4) C62 0.034(5) 0.041(5) 0.044(5) 0.004(4) 0.015(4) -0.008(4) C63 0.033(5) 0.024(4) 0.041(5) 0.003(4) 0.015(4) 0.001(3) C64 0.016(4) 0.021(4) 0.031(4) -0.003(3) 0.003(3) -0.003(3) C65 0.021(4) 0.025(4) 0.035(5) 0.004(3) 0.008(4) 0.000(3) C66 0.026(4) 0.030(5) 0.061(6) 0.010(4) 0.019(4) -0.002(4) C67 0.025(4) 0.023(4) 0.074(7) -0.008(4) 0.023(5) -0.003(3) C68 0.030(5) 0.032(5) 0.053(6) -0.011(4) 0.022(4) 0.000(4) C69 0.021(4) 0.022(4) 0.033(5) -0.003(3) 0.009(4) 0.002(3) C70 0.038(5) 0.034(5) 0.033(5) 0.002(4) 0.018(4) -0.006(4) C71 0.063(7) 0.026(5) 0.105(9) -0.007(5) 0.043(7) -0.007(5) C72 0.047(5) 0.033(5) 0.043(5) -0.012(4) 0.024(5) 0.001(4) C73 0.037(4) 0.020(4) 0.025(4) -0.001(3) 0.018(4) 0.003(3) C74 0.039(5) 0.023(4) 0.035(5) 0.005(3) 0.020(4) 0.009(4) C75 0.038(5) 0.041(5) 0.033(5) -0.005(4) 0.016(4) 0.013(4) C76 0.044(5) 0.051(6) 0.037(5) 0.004(4) 0.025(5) 0.022(4) C77 0.027(4) 0.040(5) 0.034(5) 0.008(4) 0.010(4) 0.015(4) C78 0.033(5) 0.027(4) 0.034(5) 0.009(4) 0.017(4) 0.006(3) C79 0.037(5) 0.039(5) 0.050(6) -0.015(4) 0.020(5) -0.003(4) C80 0.056(7) 0.087(9) 0.055(7) -0.016(6) 0.024(6) 0.035(6) C81 0.041(5) 0.029(4) 0.034(5) 0.003(4) 0.016(4) 0.005(4) F1 0.219(10) 0.084(5) 0.078(5) -0.047(4) 0.101(6) -0.106(6) F2 0.117(9) 0.224(14) 0.264(15) 0.137(12) 0.021(9) -0.096(9) F3 0.46(2) 0.039(4) 0.216(11) -0.040(6) 0.281(15) -0.062(8) F4 0.058(4) 0.098(5) 0.033(3) -0.014(3) 0.026(3) -0.003(3) F5 0.110(5) 0.042(3) 0.029(3) -0.001(2) 0.028(3) 0.014(3) F6 0.056(3) 0.044(3) 0.028(3) -0.014(2) 0.010(2) -0.003(2) F7 0.062(5) 0.131(8) 0.188(10) 0.023(7) 0.053(6) 0.053(5) F8 0.040(4) 0.194(9) 0.085(6) 0.058(6) 0.025(4) 0.037(5) F9 0.043(4) 0.200(10) 0.173(9) 0.111(8) 0.065(5) 0.032(5) F10 0.230(12) 0.103(7) 0.041(4) 0.032(4) 0.027(6) 0.018(7) F11 0.081(6) 0.241(12) 0.186(10) 0.178(10) 0.055(6) 0.011(6) F12 0.176(8) 0.092(6) 0.111(6) 0.072(5) 0.097(6) 0.067(6) F13 0.072(4) 0.069(4) 0.053(4) -0.013(3) 0.030(3) 0.022(3) F14 0.096(5) 0.063(4) 0.111(5) -0.018(4) 0.085(5) -0.013(4) F15 0.088(4) 0.030(3) 0.084(4) -0.004(3) 0.048(4) 0.017(3) F16 0.110(9) 0.238(15) 0.125(9) 0.015(9) -0.056(7) -0.066(10) F17 0.098(7) 0.312(17) 0.046(5) -0.008(7) -0.013(5) 0.091(9) F18 0.112(8) 0.345(18) 0.094(7) -0.079(9) -0.052(6) 0.161(10) F19 0.088(5) 0.025(3) 0.118(6) -0.009(3) 0.054(4) -0.007(3) F20 0.076(4) 0.058(4) 0.105(5) -0.037(4) 0.058(4) -0.021(3) F21 0.076(5) 0.053(4) 0.083(5) -0.019(3) -0.002(4) 0.019(3) F25 0.054(5) 0.149(8) 0.160(8) 0.101(7) 0.022(5) -0.022(5) F26 0.155(9) 0.158(10) 0.215(12) 0.096(9) 0.142(9) 0.033(8) F27 0.107(7) 0.091(6) 0.164(9) 0.036(6) 0.024(6) -0.053(6) F28 0.083(5) 0.182(9) 0.046(4) -0.026(5) -0.014(4) 0.055(6) F29 0.022(3) 0.093(5) 0.099(5) 0.016(4) 0.010(3) 0.001(3) F30 0.040(4) 0.085(5) 0.106(6) 0.039(4) -0.009(4) -0.006(3) F31 0.073(5) 0.088(5) 0.169(8) 0.018(5) 0.089(5) 0.028(4) F32 0.066(5) 0.036(4) 0.62(3) 0.051(9) 0.138(11) 0.000(4) F33 0.056(5) 0.187(10) 0.159(9) -0.058(8) 0.053(6) -0.025(6) F34 0.165(10) 0.38(2) 0.081(7) -0.064(9) 0.077(7) 0.062(11) F35 0.246(13) 0.091(7) 0.075(6) -0.043(5) 0.013(7) 0.038(8) F36 0.120(7) 0.160(8) 0.035(4) -0.024(4) 0.013(4) 0.067(6) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 P2 2.215(2) . ? Cu1 P1 2.215(2) . ? Cu1 Cu4 2.7423(12) . ? Cu1 Cu7 2.7576(12) . ? Cu1 Cu9 2.7655(13) . ? Cu1 Cu2 2.7708(13) . ? Cu1 Cu8 2.8519(13) . ? Cu1 Cu3 2.8830(12) . ? Cu2 N1 1.874(6) . ? Cu2 C55 1.975(7) . ? Cu2 Cu3 2.4876(12) . ? Cu3 C55 1.947(7) . ? Cu3 N6 1.962(6) . ? Cu3 Cu4 2.4812(12) . ? Cu4 N6 1.924(6) . ? Cu4 N2 1.927(5) . ? Cu4 Cu5 2.5024(12) . ? Cu5 N2 1.950(6) . ? Cu5 C64 1.982(7) . ? Cu5 Cu6 2.4655(13) . ? Cu6 N5 1.959(6) . ? Cu6 C64 1.974(7) . ? Cu6 Cu7 2.5126(12) . ? Cu7 N3 1.933(6) . ? Cu7 N5 1.935(6) . ? Cu7 Cu8 2.4855(13) . ? Cu8 N3 1.963(6) . ? Cu8 C73 1.966(7) . ? Cu8 Cu9 2.4884(13) . ? Cu9 N4 1.870(6) . ? Cu9 C73 1.961(7) . ? N1 C4 1.372(9) . ? N1 C1 1.443(9) . ? N2 C20 1.430(9) . ? N2 C2 1.474(9) . ? N3 C12 1.421(9) . ? N3 C3 1.476(9) . ? N4 C31 1.385(9) . ? N4 C28 1.443(9) . ? N5 C39 1.420(9) . ? N5 C29 1.468(9) . ? N6 C47 1.413(9) . ? N6 C30 1.488(9) . ? P1 C1 1.818(7) . ? P1 C3 1.825(7) . ? P1 C2 1.839(7) . ? P2 C28 1.827(7) . ? P2 C29 1.828(7) . ? P2 C30 1.838(7) . ? C4 C9 1.400(10) . ? C4 C5 1.410(11) . ? C5 C6 1.369(10) . ? C6 C7 1.405(11) . ? C6 C10 1.468(13) . ? C7 C8 1.379(11) . ? C8 C9 1.395(10) . ? C8 C11 1.499(11) . ? C10 F3 1.242(13) . ? C10 F1 1.263(12) . ? C10 F2 1.286(15) . ? C11 F5 1.316(10) . ? C11 F4 1.331(10) . ? C11 F6 1.337(9) . ? C12 C17 1.381(10) . ? C12 C13 1.400(11) . ? C13 C14 1.376(12) . ? C14 C15 1.388(12) . ? C14 C18 1.503(13) . ? C15 C16 1.365(12) . ? C16 C17 1.400(11) . ? C16 C19 1.499(13) . ? C18 F9 1.261(12) . ? C18 F7 1.323(16) . ? C18 F8 1.329(14) . ? C19 F11 1.260(11) . ? C19 F12 1.284(13) . ? C19 F10 1.307(14) . ? C20 C21 1.381(10) . ? C20 C25 1.383(10) . ? C21 C22 1.380(10) . ? C22 C23 1.384(12) . ? C22 C26 1.482(12) . ? C23 C24 1.378(13) . ? C24 C25 1.392(11) . ? C24 C27 1.469(14) . ? C26 F15 1.321(10) . ? C26 F13 1.337(11) . ? C26 F14 1.340(10) . ? C27 F18 1.221(14) . ? C27 F17 1.272(17) . ? C27 F16 1.33(2) . ? C31 C36 1.405(11) . ? C31 C32 1.411(11) . ? C32 C33 1.377(11) . ? C33 C34 1.367(13) . ? C33 C37 1.515(14) . ? C34 C35 1.383(13) . ? C35 C36 1.399(12) . ? C35 C38 1.495(14) . ? C37 F21 1.314(11) . ? C37 F19 1.321(10) . ? C37 F20 1.331(11) . ? C38 F23B 1.307(9) . ? C38 F23A 1.310(9) . ? C38 F22B 1.336(9) . ? C38 F24B 1.336(9) . ? C38 F22A 1.339(9) . ? C38 F24A 1.341(9) . ? C39 C44 1.394(11) . ? C39 C40 1.400(11) . ? C40 C41 1.372(12) . ? C41 C42 1.393(13) . ? C41 C45 1.484(15) . ? C42 C43 1.388(13) . ? C43 C44 1.394(11) . ? C43 C46 1.494(13) . ? C45 F25 1.272(13) . ? C45 F27 1.310(15) . ? C45 F26 1.321(16) . ? C46 F28 1.289(13) . ? C46 F30 1.319(13) . ? C46 F29 1.334(12) . ? C47 C52 1.378(11) . ? C47 C48 1.400(11) . ? C48 C49 1.379(11) . ? C49 C50 1.377(14) . ? C49 C53 1.471(15) . ? C50 C51 1.383(14) . ? C51 C52 1.374(11) . ? C51 C54 1.490(16) . ? C53 F32 1.199(14) . ? C53 F31 1.303(13) . ? C53 F33 1.368(15) . ? C54 F35 1.290(19) . ? C54 F36 1.310(14) . ? C54 F34 1.325(18) . ? C55 C56 1.421(10) . ? C55 C60 1.435(10) . ? C56 C57 1.368(10) . ? C56 C61 1.534(10) . ? C57 C58 1.385(11) . ? C58 C59 1.395(11) . ? C58 C62 1.497(10) . ? C59 C60 1.372(10) . ? C60 C63 1.489(10) . ? C64 C69 1.401(11) . ? C64 C65 1.433(11) . ? C65 C66 1.394(11) . ? C65 C70 1.506(11) . ? C66 C67 1.365(12) . ? C67 C68 1.398(13) . ? C67 C71 1.520(12) . ? C68 C69 1.387(11) . ? C69 C72 1.506(12) . ? C73 C74 1.416(11) . ? C73 C78 1.419(11) . ? C74 C75 1.377(11) . ? C74 C79 1.515(11) . ? C75 C76 1.364(12) . ? C76 C77 1.382(12) . ? C76 C80 1.526(11) . ? C77 C78 1.379(11) . ? C78 C81 1.499(11) . ? C82 C83 1.385(15) . ? C83 C84 1.466(13) . ? C84 C85 1.445(13) . ? C85 C86 1.458(14) . ? C86 C87 1.416(17) . ? C88 C89 1.40(3) . ? C89 C90 1.40(3) . ? C90 C91 1.41(3) . ? C91 C92 1.40(3) . ? C93 C94 1.42(3) . ? C94 C95 1.43(3) . ? C95 C96 1.43(3) . ? C96 C97 1.43(3) . ? C98 C99 1.46(3) . ? C99 C100 1.44(3) . ? C100 C101 1.45(3) . ? C101 C102 1.46(3) . ? C103 C104 1.42(3) . ? C104 C105 1.44(3) . ? C105 C106 1.43(3) . ? C106 C107 1.43(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P2 Cu1 P1 154.50(8) . . ? P2 Cu1 Cu4 82.55(6) . . ? P1 Cu1 Cu4 81.15(6) . . ? P2 Cu1 Cu7 82.03(6) . . ? P1 Cu1 Cu7 82.30(6) . . ? Cu4 Cu1 Cu7 101.88(4) . . ? P2 Cu1 Cu9 76.50(6) . . ? P1 Cu1 Cu9 121.59(6) . . ? Cu4 Cu1 Cu9 157.21(4) . . ? Cu7 Cu1 Cu9 84.15(4) . . ? P2 Cu1 Cu2 122.03(6) . . ? P1 Cu1 Cu2 75.14(6) . . ? Cu4 Cu1 Cu2 83.00(4) . . ? Cu7 Cu1 Cu2 155.94(4) . . ? Cu9 Cu1 Cu2 100.50(4) . . ? P2 Cu1 Cu8 110.41(6) . . ? P1 Cu1 Cu8 74.83(6) . . ? Cu4 Cu1 Cu8 146.60(4) . . ? Cu7 Cu1 Cu8 52.57(3) . . ? Cu9 Cu1 Cu8 52.56(3) . . ? Cu2 Cu1 Cu8 112.09(4) . . ? P2 Cu1 Cu3 75.23(6) . . ? P1 Cu1 Cu3 109.10(6) . . ? Cu4 Cu1 Cu3 52.27(3) . . ? Cu7 Cu1 Cu3 147.11(4) . . ? Cu9 Cu1 Cu3 112.54(4) . . ? Cu2 Cu1 Cu3 52.16(3) . . ? Cu8 Cu1 Cu3 159.18(4) . . ? N1 Cu2 C55 150.8(3) . . ? N1 Cu2 Cu3 156.25(18) . . ? C55 Cu2 Cu3 50.1(2) . . ? N1 Cu2 Cu1 93.74(18) . . ? C55 Cu2 Cu1 115.3(2) . . ? Cu3 Cu2 Cu1 66.24(3) . . ? C55 Cu3 N6 160.4(3) . . ? C55 Cu3 Cu4 129.6(2) . . ? N6 Cu3 Cu4 49.65(17) . . ? C55 Cu3 Cu2 51.1(2) . . ? N6 Cu3 Cu2 141.59(17) . . ? Cu4 Cu3 Cu2 94.65(4) . . ? C55 Cu3 Cu1 111.7(2) . . ? N6 Cu3 Cu1 85.35(16) . . ? Cu4 Cu3 Cu1 60.94(3) . . ? Cu2 Cu3 Cu1 61.60(3) . . ? N6 Cu4 N2 169.7(2) . . ? N6 Cu4 Cu3 50.99(17) . . ? N2 Cu4 Cu3 131.24(17) . . ? N6 Cu4 Cu5 131.92(18) . . ? N2 Cu4 Cu5 50.19(17) . . ? Cu3 Cu4 Cu5 161.53(5) . . ? N6 Cu4 Cu1 90.11(17) . . ? N2 Cu4 Cu1 99.89(17) . . ? Cu3 Cu4 Cu1 66.78(3) . . ? Cu5 Cu4 Cu1 94.78(4) . . ? N2 Cu5 C64 167.1(3) . . ? N2 Cu5 Cu6 138.33(17) . . ? C64 Cu5 Cu6 51.3(2) . . ? N2 Cu5 Cu4 49.40(16) . . ? C64 Cu5 Cu4 131.3(2) . . ? Cu6 Cu5 Cu4 94.38(4) . . ? N5 Cu6 C64 166.7(3) . . ? N5 Cu6 Cu5 137.81(17) . . ? C64 Cu6 Cu5 51.6(2) . . ? N5 Cu6 Cu7 49.39(17) . . ? C64 Cu6 Cu7 129.8(2) . . ? Cu5 Cu6 Cu7 94.50(4) . . ? N3 Cu7 N5 171.4(3) . . ? N3 Cu7 Cu8 50.91(16) . . ? N5 Cu7 Cu8 131.78(18) . . ? N3 Cu7 Cu6 131.01(17) . . ? N5 Cu7 Cu6 50.25(17) . . ? Cu8 Cu7 Cu6 159.79(5) . . ? N3 Cu7 Cu1 89.81(17) . . ? N5 Cu7 Cu1 98.63(18) . . ? Cu8 Cu7 Cu1 65.66(3) . . ? Cu6 Cu7 Cu1 94.28(4) . . ? N3 Cu8 C73 161.0(3) . . ? N3 Cu8 Cu7 49.82(17) . . ? C73 Cu8 Cu7 132.0(2) . . ? N3 Cu8 Cu9 143.34(17) . . ? C73 Cu8 Cu9 50.6(2) . . ? Cu7 Cu8 Cu9 96.17(4) . . ? N3 Cu8 Cu1 86.51(17) . . ? C73 Cu8 Cu1 111.2(2) . . ? Cu7 Cu8 Cu1 61.77(3) . . ? Cu9 Cu8 Cu1 61.94(3) . . ? N4 Cu9 C73 154.0(3) . . ? N4 Cu9 Cu8 154.15(18) . . ? C73 Cu9 Cu8 50.8(2) . . ? N4 Cu9 Cu1 91.15(18) . . ? C73 Cu9 Cu1 114.8(2) . . ? Cu8 Cu9 Cu1 65.50(3) . . ? C4 N1 C1 115.4(6) . . ? C4 N1 Cu2 121.3(5) . . ? C1 N1 Cu2 123.1(4) . . ? C20 N2 C2 113.2(5) . . ? C20 N2 Cu4 109.7(4) . . ? C2 N2 Cu4 114.8(4) . . ? C20 N2 Cu5 113.5(4) . . ? C2 N2 Cu5 120.8(4) . . ? Cu4 N2 Cu5 80.4(2) . . ? C12 N3 C3 114.7(5) . . ? C12 N3 Cu7 112.6(4) . . ? C3 N3 Cu7 112.2(4) . . ? C12 N3 Cu8 115.1(4) . . ? C3 N3 Cu8 117.9(4) . . ? Cu7 N3 Cu8 79.3(2) . . ? C31 N4 C28 115.3(6) . . ? C31 N4 Cu9 119.8(5) . . ? C28 N4 Cu9 124.7(5) . . ? C39 N5 C29 113.8(6) . . ? C39 N5 Cu7 109.8(5) . . ? C29 N5 Cu7 114.6(4) . . ? C39 N5 Cu6 112.2(5) . . ? C29 N5 Cu6 121.5(5) . . ? Cu7 N5 Cu6 80.4(2) . . ? C47 N6 C30 114.3(6) . . ? C47 N6 Cu4 111.5(4) . . ? C30 N6 Cu4 113.1(4) . . ? C47 N6 Cu3 114.5(5) . . ? C30 N6 Cu3 119.1(4) . . ? Cu4 N6 Cu3 79.4(2) . . ? C1 P1 C3 102.7(3) . . ? C1 P1 C2 103.0(3) . . ? C3 P1 C2 104.6(3) . . ? C1 P1 Cu1 112.8(2) . . ? C3 P1 Cu1 114.7(2) . . ? C2 P1 Cu1 117.3(2) . . ? C28 P2 C29 103.1(3) . . ? C28 P2 C30 103.7(3) . . ? C29 P2 C30 104.7(3) . . ? C28 P2 Cu1 113.0(3) . . ? C29 P2 Cu1 116.0(2) . . ? C30 P2 Cu1 114.9(2) . . ? N1 C1 P1 109.3(5) . . ? N2 C2 P1 112.6(5) . . ? N3 C3 P1 109.0(4) . . ? N1 C4 C9 124.4(7) . . ? N1 C4 C5 119.7(7) . . ? C9 C4 C5 115.9(7) . . ? C6 C5 C4 122.2(7) . . ? C5 C6 C7 121.1(8) . . ? C5 C6 C10 120.2(8) . . ? C7 C6 C10 118.7(7) . . ? C8 C7 C6 117.7(7) . . ? C7 C8 C9 121.1(7) . . ? C7 C8 C11 122.4(7) . . ? C9 C8 C11 116.5(7) . . ? C8 C9 C4 121.8(7) . . ? F3 C10 F1 105.9(11) . . ? F3 C10 F2 98.8(11) . . ? F1 C10 F2 103.6(12) . . ? F3 C10 C6 115.7(10) . . ? F1 C10 C6 117.4(8) . . ? F2 C10 C6 113.2(10) . . ? F5 C11 F4 107.3(7) . . ? F5 C11 F6 106.4(7) . . ? F4 C11 F6 106.7(7) . . ? F5 C11 C8 112.4(7) . . ? F4 C11 C8 111.9(7) . . ? F6 C11 C8 111.8(7) . . ? C17 C12 C13 118.1(7) . . ? C17 C12 N3 123.6(7) . . ? C13 C12 N3 118.2(6) . . ? C14 C13 C12 121.1(8) . . ? C13 C14 C15 120.8(8) . . ? C13 C14 C18 119.1(8) . . ? C15 C14 C18 120.1(8) . . ? C16 C15 C14 118.1(8) . . ? C15 C16 C17 122.1(8) . . ? C15 C16 C19 119.3(8) . . ? C17 C16 C19 118.6(7) . . ? C12 C17 C16 119.7(7) . . ? F9 C18 F7 108.0(12) . . ? F9 C18 F8 108.5(12) . . ? F7 C18 F8 102.9(10) . . ? F9 C18 C14 115.4(10) . . ? F7 C18 C14 109.6(11) . . ? F8 C18 C14 111.7(10) . . ? F11 C19 F12 108.0(12) . . ? F11 C19 F10 104.6(11) . . ? F12 C19 F10 100.8(10) . . ? F11 C19 C16 115.4(9) . . ? F12 C19 C16 115.0(9) . . ? F10 C19 C16 111.6(10) . . ? C21 C20 C25 118.5(7) . . ? C21 C20 N2 118.6(6) . . ? C25 C20 N2 122.9(7) . . ? C22 C21 C20 121.6(7) . . ? C21 C22 C23 120.0(7) . . ? C21 C22 C26 121.5(8) . . ? C23 C22 C26 118.5(7) . . ? C24 C23 C22 118.8(8) . . ? C23 C24 C25 121.1(8) . . ? C23 C24 C27 119.4(9) . . ? C25 C24 C27 119.4(9) . . ? C20 C25 C24 120.0(8) . . ? F15 C26 F13 107.1(8) . . ? F15 C26 F14 105.8(7) . . ? F13 C26 F14 104.7(9) . . ? F15 C26 C22 112.4(8) . . ? F13 C26 C22 113.4(7) . . ? F14 C26 C22 112.8(8) . . ? F18 C27 F17 108.0(16) . . ? F18 C27 F16 103.9(15) . . ? F17 C27 F16 98.1(13) . . ? F18 C27 C24 118.9(12) . . ? F17 C27 C24 115.7(12) . . ? F16 C27 C24 109.6(14) . . ? N4 C28 P2 108.6(5) . . ? N5 C29 P2 114.1(5) . . ? N6 C30 P2 107.9(4) . . ? N4 C31 C36 124.0(7) . . ? N4 C31 C32 119.3(7) . . ? C36 C31 C32 116.8(7) . . ? C33 C32 C31 120.9(8) . . ? C34 C33 C32 122.5(9) . . ? C34 C33 C37 121.1(8) . . ? C32 C33 C37 116.3(9) . . ? C33 C34 C35 117.5(8) . . ? C34 C35 C36 121.9(8) . . ? C34 C35 C38 121.1(8) . . ? C36 C35 C38 117.0(9) . . ? C35 C36 C31 120.3(8) . . ? F21 C37 F19 106.6(8) . . ? F21 C37 F20 107.0(10) . . ? F19 C37 F20 106.4(7) . . ? F21 C37 C33 112.4(7) . . ? F19 C37 C33 112.5(9) . . ? F20 C37 C33 111.5(8) . . ? F23B C38 F23A 129.7(14) . . ? F23B C38 F22B 105.7(13) . . ? F23A C38 F22B 55.2(9) . . ? F23B C38 F24B 119.9(14) . . ? F23A C38 F24B 40.6(8) . . ? F22B C38 F24B 95.6(10) . . ? F23B C38 F22A 42.2(9) . . ? F23A C38 F22A 111.5(12) . . ? F22B C38 F22A 131.5(12) . . ? F24B C38 F22A 82.1(10) . . ? F23B C38 F24A 54.2(10) . . ? F23A C38 F24A 103.5(12) . . ? F22B C38 F24A 54.7(9) . . ? F24B C38 F24A 134.5(13) . . ? F22A C38 F24A 93.4(10) . . ? F23B C38 C35 113.3(11) . . ? F23A C38 C35 117.0(10) . . ? F22B C38 C35 109.8(11) . . ? F24B C38 C35 110.6(9) . . ? F22A C38 C35 116.3(8) . . ? F24A C38 C35 111.8(11) . . ? C44 C39 C40 118.1(7) . . ? C44 C39 N5 122.9(7) . . ? C40 C39 N5 118.9(7) . . ? C41 C40 C39 122.2(8) . . ? C40 C41 C42 119.5(9) . . ? C40 C41 C45 120.6(9) . . ? C42 C41 C45 119.9(9) . . ? C43 C42 C41 119.4(8) . . ? C42 C43 C44 120.9(8) . . ? C42 C43 C46 120.6(8) . . ? C44 C43 C46 118.3(9) . . ? C39 C44 C43 119.9(8) . . ? F25 C45 F27 108.8(11) . . ? F25 C45 F26 107.0(14) . . ? F27 C45 F26 102.0(10) . . ? F25 C45 C41 114.5(9) . . ? F27 C45 C41 111.8(12) . . ? F26 C45 C41 111.9(11) . . ? F28 C46 F30 108.1(11) . . ? F28 C46 F29 107.7(9) . . ? F30 C46 F29 104.3(9) . . ? F28 C46 C43 112.5(10) . . ? F30 C46 C43 111.7(8) . . ? F29 C46 C43 112.2(10) . . ? C52 C47 C48 117.2(7) . . ? C52 C47 N6 123.9(7) . . ? C48 C47 N6 118.9(7) . . ? C49 C48 C47 122.0(8) . . ? C50 C49 C48 119.9(9) . . ? C50 C49 C53 120.4(9) . . ? C48 C49 C53 119.6(10) . . ? C49 C50 C51 118.2(8) . . ? C52 C51 C50 122.0(9) . . ? C52 C51 C54 119.5(10) . . ? C50 C51 C54 118.5(9) . . ? C51 C52 C47 120.6(9) . . ? F32 C53 F31 111.6(11) . . ? F32 C53 F33 104.1(16) . . ? F31 C53 F33 97.6(10) . . ? F32 C53 C49 116.3(11) . . ? F31 C53 C49 114.3(12) . . ? F33 C53 C49 110.8(9) . . ? F35 C54 F36 107.1(16) . . ? F35 C54 F34 105.7(13) . . ? F36 C54 F34 104.7(12) . . ? F35 C54 C51 113.7(12) . . ? F36 C54 C51 112.8(11) . . ? F34 C54 C51 112.1(15) . . ? C56 C55 C60 117.6(6) . . ? C56 C55 Cu3 117.8(5) . . ? C60 C55 Cu3 118.2(5) . . ? C56 C55 Cu2 104.9(5) . . ? C60 C55 Cu2 110.7(5) . . ? Cu3 C55 Cu2 78.7(3) . . ? C57 C56 C55 119.8(7) . . ? C57 C56 C61 117.9(7) . . ? C55 C56 C61 122.3(6) . . ? C56 C57 C58 122.7(7) . . ? C57 C58 C59 118.2(7) . . ? C57 C58 C62 121.1(7) . . ? C59 C58 C62 120.7(7) . . ? C60 C59 C58 121.5(7) . . ? C59 C60 C55 120.2(7) . . ? C59 C60 C63 119.5(7) . . ? C55 C60 C63 120.3(7) . . ? C69 C64 C65 118.7(7) . . ? C69 C64 Cu6 115.2(6) . . ? C65 C64 Cu6 115.7(5) . . ? C69 C64 Cu5 112.1(5) . . ? C65 C64 Cu5 110.5(5) . . ? Cu6 C64 Cu5 77.1(3) . . ? C66 C65 C64 119.1(8) . . ? C66 C65 C70 118.8(7) . . ? C64 C65 C70 122.1(7) . . ? C67 C66 C65 121.9(8) . . ? C66 C67 C68 119.1(8) . . ? C66 C67 C71 121.3(9) . . ? C68 C67 C71 119.5(9) . . ? C69 C68 C67 121.3(8) . . ? C68 C69 C64 120.0(8) . . ? C68 C69 C72 117.6(7) . . ? C64 C69 C72 122.4(7) . . ? C74 C73 C78 118.0(7) . . ? C74 C73 Cu9 115.6(6) . . ? C78 C73 Cu9 111.8(5) . . ? C74 C73 Cu8 115.5(5) . . ? C78 C73 Cu8 111.0(5) . . ? Cu9 C73 Cu8 78.6(3) . . ? C75 C74 C73 119.5(8) . . ? C75 C74 C79 120.0(8) . . ? C73 C74 C79 120.4(7) . . ? C76 C75 C74 122.4(8) . . ? C75 C76 C77 118.7(8) . . ? C75 C76 C80 121.3(9) . . ? C77 C76 C80 120.0(8) . . ? C78 C77 C76 121.7(8) . . ? C77 C78 C73 119.7(8) . . ? C77 C78 C81 118.0(7) . . ? C73 C78 C81 122.2(7) . . ? C82 C83 C84 115.4(16) . . ? C85 C84 C83 115.7(13) . . ? C84 C85 C86 117.5(14) . . ? C87 C86 C85 112(2) . . ? C88 C89 C90 109(5) . . ? C89 C90 C91 118(4) . . ? C92 C91 C90 131(6) . . ? C93 C94 C95 149(7) . . ? C96 C95 C94 129(5) . . ? C97 C96 C95 123(4) . . ? C100 C99 C98 102(4) . . ? C99 C100 C101 113(4) . . ? C100 C101 C102 112(3) . . ? C103 C104 C105 98(4) . . ? C106 C105 C104 108(5) . . ? C107 C106 C105 102(5) . . ?