# 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_usp108 _database_code_depnum_ccdc_archive 'CCDC 907590' #TrackingRef 'NOT_SQUEEZED.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C264 H203 Cu6 N12 P12, 6(F6 P), 0.75(C5 H12), 3(H2 O)' _chemical_formula_sum 'C267.75 H218 Cu6 F36 N12 O3 P18' _chemical_formula_weight 5274.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall -P2ybc 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 25.0441(18) _cell_length_b 40.832(3) _cell_length_c 33.763(2) _cell_angle_alpha 90.00 _cell_angle_beta 125.986(4) _cell_angle_gamma 90.00 _cell_volume 27937(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 2534 _cell_measurement_theta_min 3.71 _cell_measurement_theta_max 13.80 _exptl_crystal_description Plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.214 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 10466 _exptl_absorpt_coefficient_mu 0.617 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9131 _exptl_absorpt_correction_T_max 0.9939 _exptl_absorpt_process_details sadabs _exptl_special_details ; This is the original unsqueezed structure as supporting material for the much improved squeezed version, which is the version published. This original version is submitted to the CSD alongside the other to show what information was lost during the squeeze procedure. The main cationic structure is stable and clearly visible as in the squeezed version. Some ellipsoids were restrained to prevent NPD's. The surrounding anions and solvent molecules are disordered and the data quality is not good enought to fully resolve these. Atoms that could be located from the difference map are shown in the structure. Some are restrainted with dfix constraints. The most unstable atoms are kept isotropic. Many atoms could not be located, significantly a few fluroine atoms and one whole PF6 which is likely disordered over more than one position. The missing fluroine atoms were modelled as dummy atoms, but these were too unstable to stay in position even with strong restraints. So these missing atoms were left un-modelled. Partial occupancy pentane solvent molecules were modelled where stable. The highest isolated peaks in the difference map were modelled as water molecules. Large voids still exist where the electron denisty is too smeared to locate any peaks of significance. The formula has been modified to include the P & F anion atoms that could not be located. This formula/atom site deviation caused multiple checkcif errors that can be ignored. This crystal was very small & extremely weakly diffracting. Extremely long exposures & data collection time was used to gain this data, and the details of this structure has been extracted to the very best of our capabilities. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 567632 _diffrn_reflns_av_R_equivalents 0.8429 _diffrn_reflns_av_sigmaI/netI 0.6040 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 31 _diffrn_reflns_limit_k_min -51 _diffrn_reflns_limit_k_max 51 _diffrn_reflns_limit_l_min -42 _diffrn_reflns_limit_l_max 42 _diffrn_reflns_theta_min 0.90 _diffrn_reflns_theta_max 26.50 _reflns_number_total 57894 _reflns_number_gt 13373 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1000P)^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_number_reflns 57894 _refine_ls_number_parameters 3166 _refine_ls_number_restraints 390 _refine_ls_R_factor_all 0.4535 _refine_ls_R_factor_gt 0.1469 _refine_ls_wR_factor_ref 0.4320 _refine_ls_wR_factor_gt 0.2839 _refine_ls_goodness_of_fit_ref 1.352 _refine_ls_restrained_S_all 1.353 _refine_ls_shift/su_max 0.006 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.47754(6) 0.24691(3) 0.19039(5) 0.0313(4) Uani 1 1 d . . . Cu2 Cu 0.66453(6) 0.08651(3) 0.39002(5) 0.0313(4) Uani 1 1 d . . . Cu3 Cu 0.98816(6) 0.14480(3) 0.42532(4) 0.0239(4) Uani 1 1 d . . . Cu4 Cu 1.06758(6) 0.24346(4) 0.26235(5) 0.0336(4) Uani 1 1 d . . . Cu5 Cu 0.88860(7) 0.06853(4) 0.09817(5) 0.0423(5) Uani 1 1 d . . . Cu6 Cu 0.55545(6) 0.13638(3) 0.03711(5) 0.0299(4) Uani 1 1 d . . . P10 P 0.45676(15) 0.27552(8) 0.12590(11) 0.0343(10) Uani 1 1 d . . . N10 N 0.5780(4) 0.2412(2) 0.2111(3) 0.027(3) Uani 1 1 d . . . P11 P 0.73503(15) 0.04474(8) 0.42081(12) 0.0412(10) Uani 1 1 d . . . N11 N 0.6702(4) 0.0830(2) 0.3272(3) 0.037(3) Uani 1 1 d . . . C101 C 0.5420(5) 0.2830(3) 0.1441(4) 0.039(4) Uani 1 1 d . . . C102 C 0.5934(5) 0.2654(3) 0.1858(4) 0.028(3) Uani 1 1 d . . . C103 C 0.6553(5) 0.2728(3) 0.2023(4) 0.031(4) Uani 1 1 d . . . H10A H 0.6920 0.2626 0.2308 0.037 Uiso 1 1 calc R . . C104 C 0.6643(5) 0.2965(3) 0.1758(4) 0.056(4) Uani 1 1 d . . . H10B H 0.7082 0.3024 0.1880 0.067 Uiso 1 1 calc R . . C105 C 0.6166(6) 0.3103(3) 0.1363(5) 0.060(5) Uani 1 1 d . . . H10C H 0.6256 0.3241 0.1181 0.072 Uiso 1 1 calc R . . C106 C 0.5563(5) 0.3055(3) 0.1212(4) 0.039(4) Uani 1 1 d . . . H10D H 0.5216 0.3176 0.0940 0.047 Uiso 1 1 calc R . . C107 C 0.6177(5) 0.2162(2) 0.2323(4) 0.025(3) Uani 1 1 d . . . H10E H 0.6517 0.2137 0.2280 0.029 Uiso 1 1 calc R . . C108 C 0.6139(5) 0.1928(3) 0.2609(3) 0.027(3) Uani 1 1 d . . . C109 C 0.6435(5) 0.1627(3) 0.2685(4) 0.028(3) Uani 1 1 d . . . H10F H 0.6692 0.1586 0.2568 0.033 Uiso 1 1 calc R . . C110 C 0.6356(4) 0.1389(3) 0.2929(3) 0.022(3) Uani 1 1 d U . . C111 C 0.5960(5) 0.1457(3) 0.3077(4) 0.046(4) Uani 1 1 d U . . H11A H 0.5880 0.1286 0.3227 0.055 Uiso 1 1 calc R . . C112 C 0.5663(5) 0.1765(3) 0.3022(4) 0.047(4) Uani 1 1 d . . . H11B H 0.5406 0.1804 0.3140 0.056 Uiso 1 1 calc R . . C113 C 0.5769(5) 0.2002(3) 0.2789(4) 0.034(3) Uani 1 1 d U . . H11C H 0.5593 0.2216 0.2750 0.041 Uiso 1 1 calc R . . C114 C 0.6651(5) 0.1066(3) 0.2986(4) 0.027(3) Uani 1 1 d . . . H11D H 0.6818 0.1024 0.2801 0.033 Uiso 1 1 calc R . . C115 C 0.6972(5) 0.0507(3) 0.3254(4) 0.045(4) Uani 1 1 d . . . C116 C 0.7282(5) 0.0304(3) 0.3656(4) 0.042(3) Uani 1 1 d . . . C117 C 0.7487(5) 0.0015(3) 0.3630(4) 0.053(4) Uani 1 1 d U . . H11E H 0.7705 -0.0129 0.3904 0.063 Uiso 1 1 calc R . . C118 C 0.7383(6) -0.0071(3) 0.3216(5) 0.068(5) Uani 1 1 d . . . H11F H 0.7527 -0.0282 0.3197 0.082 Uiso 1 1 calc R . . C119 C 0.7085(6) 0.0120(3) 0.2815(5) 0.073(4) Uani 1 1 d . . . H11G H 0.7035 0.0049 0.2527 0.087 Uiso 1 1 calc R . . C120 C 0.6867(5) 0.0407(3) 0.2831(4) 0.043(4) Uani 1 1 d . . . H12A H 0.6638 0.0544 0.2550 0.051 Uiso 1 1 calc R . . C121 C 0.8299(6) 0.0513(3) 0.4670(5) 0.064(5) Uani 1 1 d U . . C122 C 0.8480(7) 0.0736(3) 0.5060(5) 0.086(5) Uani 1 1 d . . . H12B H 0.8161 0.0843 0.5083 0.103 Uiso 1 1 calc R . . C123 C 0.9192(8) 0.0788(4) 0.5422(6) 0.100(7) Uani 1 1 d U . . H12C H 0.9375 0.0933 0.5692 0.120 Uiso 1 1 calc R . . C124 C 0.9545(6) 0.0616(4) 0.5333(6) 0.111(6) Uani 1 1 d . . . H12D H 1.0002 0.0629 0.5594 0.133 Uiso 1 1 calc R . . C125 C 0.9446(9) 0.0438(5) 0.4999(6) 0.135(8) Uani 1 1 d . . . H12E H 0.9797 0.0360 0.4992 0.162 Uiso 1 1 calc R . . C126 C 0.8729(6) 0.0351(4) 0.4601(6) 0.116(6) Uani 1 1 d . . . H12F H 0.8592 0.0206 0.4338 0.139 Uiso 1 1 calc R . . C127 C 0.7101(5) 0.0078(3) 0.4384(4) 0.055(4) Uani 1 1 d . . . C128 C 0.6485(5) -0.0068(3) 0.4046(4) 0.051(4) Uani 1 1 d . . . H12G H 0.6207 0.0004 0.3715 0.061 Uiso 1 1 calc R . . C129 C 0.6297(6) -0.0324(3) 0.4218(5) 0.055(5) Uani 1 1 d . . . H12H H 0.5875 -0.0421 0.3999 0.066 Uiso 1 1 calc R . . C130 C 0.6713(6) -0.0445(3) 0.4708(5) 0.067(4) Uani 1 1 d . . . H13A H 0.6577 -0.0625 0.4807 0.081 Uiso 1 1 calc R . . C131 C 0.7321(6) -0.0294(3) 0.5040(4) 0.067(4) Uani 1 1 d . . . H13B H 0.7588 -0.0368 0.5369 0.080 Uiso 1 1 calc R . . C132 C 0.7562(5) -0.0027(3) 0.4896(5) 0.062(4) Uani 1 1 d . . . H13C H 0.7983 0.0071 0.5115 0.074 Uiso 1 1 calc R . . C133 C 0.4167(6) 0.2534(3) 0.0660(4) 0.053(5) Uani 1 1 d U . . C134 C 0.4378(5) 0.2545(3) 0.0366(4) 0.080(6) Uani 1 1 d D . . H13D H 0.4748 0.2678 0.0465 0.096 Uiso 1 1 calc R . . C135 C 0.4073(9) 0.2368(5) -0.0075(7) 0.132(7) Uani 1 1 d U . . H13E H 0.4197 0.2368 -0.0293 0.158 Uiso 1 1 calc R . . C136 C 0.3572(6) 0.2199(3) -0.0128(5) 0.087(5) Uani 1 1 d DU . . H13F H 0.3355 0.2067 -0.0414 0.104 Uiso 1 1 calc R . . C137 C 0.3237(7) 0.2158(4) 0.0156(5) 0.079(5) Uani 1 1 d U . . H13G H 0.2869 0.2023 0.0056 0.095 Uiso 1 1 calc R . . C138 C 0.3585(7) 0.2359(3) 0.0578(4) 0.060(5) Uani 1 1 d . . . H13H H 0.3460 0.2380 0.0794 0.072 Uiso 1 1 calc R . . C139 C 0.4217(5) 0.3179(3) 0.1093(4) 0.042(4) Uani 1 1 d . . . C140 C 0.3669(6) 0.3260(3) 0.0626(4) 0.055(5) Uani 1 1 d . . . H14A H 0.3470 0.3105 0.0367 0.066 Uiso 1 1 calc R . . C141 C 0.3420(7) 0.3578(4) 0.0550(5) 0.081(5) Uani 1 1 d U . . H14B H 0.3038 0.3637 0.0237 0.097 Uiso 1 1 calc R . . C142 C 0.3708(6) 0.3801(4) 0.0908(5) 0.077(5) Uani 1 1 d . . . H14C H 0.3517 0.4013 0.0829 0.093 Uiso 1 1 calc R . . C143 C 0.4224(7) 0.3754(3) 0.1354(5) 0.073(5) Uani 1 1 d U . . H14D H 0.4407 0.3925 0.1591 0.087 Uiso 1 1 calc R . . C144 C 0.4491(6) 0.3442(4) 0.1467(5) 0.076(6) Uani 1 1 d . . . H14E H 0.4860 0.3395 0.1792 0.092 Uiso 1 1 calc R . . P20 P 0.57236(14) 0.08553(8) 0.38722(11) 0.0369(10) Uani 1 1 d . . . P21 P 1.06063(13) 0.10424(8) 0.44291(10) 0.0280(9) Uani 1 1 d . . . N20 N 0.6882(4) 0.1342(2) 0.4273(3) 0.030(3) Uani 1 1 d . . . N21 N 0.9093(4) 0.1074(2) 0.3928(3) 0.029(3) Uani 1 1 d . . . C201 C 0.5948(5) 0.1167(3) 0.4338(4) 0.041(4) Uani 1 1 d . . . C202 C 0.6533(5) 0.1374(3) 0.4509(4) 0.037(4) Uani 1 1 d . . . C203 C 0.6753(5) 0.1587(3) 0.4893(4) 0.039(4) Uani 1 1 d . . . H20A H 0.7141 0.1712 0.5017 0.046 Uiso 1 1 calc R . . C204 C 0.6423(5) 0.1620(3) 0.5098(4) 0.049(4) Uani 1 1 d . . . H20B H 0.6576 0.1778 0.5349 0.058 Uiso 1 1 calc R . . C205 C 0.5899(6) 0.1443(3) 0.4965(4) 0.053(4) Uani 1 1 d . . . H20C H 0.5680 0.1474 0.5116 0.063 Uiso 1 1 calc R . . C206 C 0.5686(5) 0.1217(3) 0.4607(4) 0.056(4) Uani 1 1 d U . . H20D H 0.5329 0.1081 0.4530 0.068 Uiso 1 1 calc R . . C207 C 0.7119(5) 0.1599(3) 0.4220(4) 0.028(3) Uani 1 1 d . . . H20E H 0.7018 0.1803 0.4298 0.034 Uiso 1 1 calc R . . C208 C 0.7531(5) 0.1605(3) 0.4051(4) 0.026(3) Uani 1 1 d . . . C209 C 0.7899(4) 0.1345(2) 0.4081(3) 0.021(3) Uani 1 1 d . . . H20F H 0.7906 0.1147 0.4231 0.025 Uiso 1 1 calc R . . C210 C 0.8247(4) 0.1371(3) 0.3900(4) 0.027(3) Uani 1 1 d . . . C211 C 0.8235(5) 0.1664(3) 0.3674(4) 0.028(3) Uani 1 1 d U . . H21A H 0.8481 0.1679 0.3542 0.034 Uiso 1 1 calc R . . C212 C 0.7867(4) 0.1933(3) 0.3642(4) 0.026(3) Uani 1 1 d . . . H21B H 0.7854 0.2130 0.3487 0.032 Uiso 1 1 calc R . . C213 C 0.7530(5) 0.1902(3) 0.3840(4) 0.028(3) Uani 1 1 d . . . H21C H 0.7290 0.2084 0.3836 0.033 Uiso 1 1 calc R . . C214 C 0.8583(5) 0.1080(3) 0.3932(4) 0.036(3) Uani 1 1 d U . . H21D H 0.8420 0.0877 0.3958 0.043 Uiso 1 1 calc R . . C215 C 0.9325(5) 0.0737(3) 0.3897(4) 0.040(4) Uani 1 1 d . . . C216 C 1.0028(5) 0.0681(3) 0.4175(3) 0.034(3) Uani 1 1 d . . . C217 C 1.0243(5) 0.0357(3) 0.4203(4) 0.035(4) Uani 1 1 d . . . H21E H 1.0701 0.0307 0.4393 0.042 Uiso 1 1 calc R . . C218 C 0.9797(6) 0.0120(3) 0.3962(4) 0.046(4) Uani 1 1 d . . . H21F H 0.9937 -0.0100 0.3989 0.055 Uiso 1 1 calc R . . C219 C 0.9133(6) 0.0192(3) 0.3675(4) 0.048(4) Uani 1 1 d . . . H21G H 0.8832 0.0018 0.3497 0.058 Uiso 1 1 calc R . . C220 C 0.8883(5) 0.0495(3) 0.3629(4) 0.039(4) Uani 1 1 d . . . H22A H 0.8422 0.0536 0.3420 0.047 Uiso 1 1 calc R . . C221 C 1.1180(5) 0.0928(2) 0.5086(3) 0.022(3) Uani 1 1 d U . . C222 C 1.0916(5) 0.0948(3) 0.5358(3) 0.037(4) Uani 1 1 d . . . H22B H 1.0460 0.0990 0.5198 0.044 Uiso 1 1 calc R . . C223 C 1.1302(5) 0.0909(3) 0.5822(4) 0.040(4) Uani 1 1 d . . . H22C H 1.1125 0.0925 0.6005 0.048 Uiso 1 1 calc R . . C224 C 1.1971(5) 0.0844(3) 0.6068(4) 0.042(4) Uani 1 1 d . . . H22D H 1.2241 0.0809 0.6411 0.050 Uiso 1 1 calc R . . C225 C 1.2238(5) 0.0829(3) 0.5816(4) 0.042(4) Uani 1 1 d . . . H22E H 1.2700 0.0800 0.5983 0.051 Uiso 1 1 calc R . . C226 C 1.1802(5) 0.0858(3) 0.5286(4) 0.031(4) Uani 1 1 d . . . H22F H 1.1960 0.0828 0.5092 0.037 Uiso 1 1 calc R . . C227 C 1.1162(5) 0.1026(3) 0.4218(3) 0.035(3) Uani 1 1 d U . . C228 C 1.1171(5) 0.0749(3) 0.3978(4) 0.039(4) Uani 1 1 d . . . H22G H 1.0891 0.0566 0.3899 0.047 Uiso 1 1 calc R . . C229 C 1.1619(5) 0.0762(3) 0.3864(4) 0.040(4) Uani 1 1 d . . . H22H H 1.1646 0.0585 0.3695 0.049 Uiso 1 1 calc R . . C230 C 1.2019(5) 0.1025(3) 0.3991(4) 0.041(3) Uani 1 1 d U . . H23A H 1.2336 0.1027 0.3922 0.049 Uiso 1 1 calc R . . C231 C 1.1969(5) 0.1285(3) 0.4217(4) 0.036(4) Uani 1 1 d . . . H23B H 1.2253 0.1467 0.4300 0.043 Uiso 1 1 calc R . . C232 C 1.1554(5) 0.1298(3) 0.4326(3) 0.027(3) Uani 1 1 d . . . H23C H 1.1520 0.1487 0.4475 0.032 Uiso 1 1 calc R . . C233 C 0.4902(5) 0.0984(3) 0.3298(4) 0.047(4) Uani 1 1 d . . . C234 C 0.4742(6) 0.0874(3) 0.2850(4) 0.055(5) Uani 1 1 d . . . H23D H 0.5016 0.0728 0.2825 0.066 Uiso 1 1 calc R . . C235 C 0.4143(7) 0.0996(4) 0.2434(5) 0.074(5) Uani 1 1 d U . . H23E H 0.4031 0.0944 0.2120 0.089 Uiso 1 1 calc R . . C236 C 0.3719(7) 0.1184(4) 0.2460(6) 0.081(6) Uani 1 1 d . . . H23F H 0.3320 0.1248 0.2160 0.098 Uiso 1 1 calc R . . C237 C 0.3812(7) 0.1281(4) 0.2850(6) 0.092(7) Uani 1 1 d . . . H23G H 0.3496 0.1408 0.2852 0.111 Uiso 1 1 calc R . . C238 C 0.4419(6) 0.1186(3) 0.3283(5) 0.072(5) Uani 1 1 d . . . H23H H 0.4516 0.1260 0.3585 0.087 Uiso 1 1 calc R . . C239 C 0.5493(6) 0.0496(3) 0.4107(5) 0.056(4) Uani 1 1 d . . . C240 C 0.4877(6) 0.0338(4) 0.3783(6) 0.088(6) Uani 1 1 d . . . H24A H 0.4591 0.0395 0.3446 0.105 Uiso 1 1 calc R . . C241 C 0.4719(8) 0.0104(4) 0.3976(6) 0.127(7) Uani 1 1 d U . . H24B H 0.4295 0.0005 0.3792 0.152 Uiso 1 1 calc R . . C242 C 0.5221(7) 0.0008(4) 0.4475(6) 0.122(6) Uani 1 1 d . . . H24C H 0.5128 -0.0177 0.4594 0.146 Uiso 1 1 calc R . . C243 C 0.5837(6) 0.0162(4) 0.4805(5) 0.100(5) Uani 1 1 d . . . H24D H 0.6143 0.0093 0.5134 0.120 Uiso 1 1 calc R . . C244 C 0.5950(6) 0.0416(3) 0.4608(4) 0.057(4) Uani 1 1 d . . . H24E H 0.6340 0.0543 0.4807 0.069 Uiso 1 1 calc R . . P30 P 1.00497(13) 0.17916(8) 0.48455(10) 0.0257(8) Uani 1 1 d . . . P31 P 1.11211(14) 0.24464(9) 0.22030(10) 0.0356(10) Uani 1 1 d . . . N30 N 0.9678(4) 0.1894(2) 0.3835(3) 0.023(3) Uani 1 1 d . . . N31 N 1.1111(5) 0.1661(3) 0.2942(3) 0.061(4) Uani 1 1 d . . . C301 C 0.9571(5) 0.2142(3) 0.4449(4) 0.032(4) Uani 1 1 d . . . C302 C 0.9441(5) 0.2156(3) 0.3981(4) 0.027(4) Uani 1 1 d . . . C303 C 0.9095(5) 0.2403(3) 0.3681(4) 0.028(3) Uani 1 1 d . . . H30A H 0.9015 0.2413 0.3369 0.034 Uiso 1 1 calc R . . C304 C 0.8842(5) 0.2655(3) 0.3822(4) 0.038(3) Uani 1 1 d . . . H30B H 0.8579 0.2824 0.3596 0.045 Uiso 1 1 calc R . . C305 C 0.8967(5) 0.2658(3) 0.4265(4) 0.045(4) Uani 1 1 d . . . H30C H 0.8811 0.2833 0.4356 0.054 Uiso 1 1 calc R . . C306 C 0.9330(5) 0.2402(3) 0.4593(4) 0.037(4) Uani 1 1 d . . . H30D H 0.9415 0.2400 0.4907 0.044 Uiso 1 1 calc R . . C307 C 0.9828(4) 0.1969(3) 0.3544(3) 0.024(3) Uani 1 1 d U . . H30E H 0.9819 0.2192 0.3459 0.029 Uiso 1 1 calc R . . C308 C 1.0003(5) 0.1728(3) 0.3351(4) 0.030(3) Uani 1 1 d . . . C309 C 1.0426(5) 0.1796(3) 0.3248(3) 0.028(3) Uani 1 1 d . . . H30F H 1.0613 0.2009 0.3320 0.033 Uiso 1 1 calc R . . C310 C 1.0611(5) 0.1574(3) 0.3040(4) 0.030(3) Uani 1 1 d U . . C311 C 1.0372(5) 0.1251(3) 0.2938(3) 0.027(3) Uani 1 1 d . . . H31A H 1.0524 0.1093 0.2820 0.033 Uiso 1 1 calc R . . C312 C 0.9908(5) 0.1176(3) 0.3017(3) 0.026(3) Uani 1 1 d . . . H31B H 0.9707 0.0965 0.2931 0.031 Uiso 1 1 calc R . . C313 C 0.9731(5) 0.1407(3) 0.3222(3) 0.033(3) Uani 1 1 d U . . H31C H 0.9414 0.1348 0.3279 0.040 Uiso 1 1 calc R . . C314 C 1.1254(4) 0.1955(2) 0.2905(3) 0.010(2) Uani 1 1 d U . . C315 C 1.1856(5) 0.1979(3) 0.2938(4) 0.037(4) Uani 1 1 d . . . C316 C 1.1900(5) 0.2212(3) 0.2638(4) 0.035(4) Uani 1 1 d . . . C317 C 1.2508(5) 0.2228(3) 0.2710(4) 0.041(3) Uani 1 1 d U . . H31D H 1.2543 0.2379 0.2512 0.050 Uiso 1 1 calc R . . C318 C 1.3006(5) 0.2066(3) 0.3008(4) 0.043(4) Uani 1 1 d . . . H31E H 1.3404 0.2095 0.3037 0.051 Uiso 1 1 calc R . . C319 C 1.2973(5) 0.1854(3) 0.3280(4) 0.049(4) Uani 1 1 d . . . H31F H 1.3353 0.1726 0.3504 0.059 Uiso 1 1 calc R . . C320 C 1.2428(6) 0.1808(3) 0.3256(4) 0.042(4) Uani 1 1 d U . . H32A H 1.2435 0.1651 0.3467 0.050 Uiso 1 1 calc R . . C321 C 1.1438(5) 0.2835(3) 0.2124(4) 0.031(4) Uani 1 1 d . . . C322 C 1.1597(5) 0.3086(3) 0.2450(4) 0.042(4) Uani 1 1 d . . . H32B H 1.1524 0.3065 0.2695 0.050 Uiso 1 1 calc R . . C323 C 1.1855(6) 0.3358(3) 0.2414(4) 0.054(5) Uani 1 1 d . . . H32C H 1.1975 0.3535 0.2633 0.065 Uiso 1 1 calc R . . C324 C 1.1954(5) 0.3378(3) 0.2023(4) 0.052(4) Uani 1 1 d . . . H32D H 1.2125 0.3576 0.1992 0.062 Uiso 1 1 calc R . . C325 C 1.1816(6) 0.3135(3) 0.1713(4) 0.047(4) Uani 1 1 d . . . H32E H 1.1915 0.3152 0.1481 0.056 Uiso 1 1 calc R . . C326 C 1.1529(5) 0.2859(3) 0.1740(4) 0.049(4) Uani 1 1 d . . . H32F H 1.1391 0.2687 0.1510 0.058 Uiso 1 1 calc R . . C327 C 1.0740(5) 0.2230(3) 0.1604(4) 0.036(3) Uani 1 1 d U . . C328 C 1.1045(5) 0.1951(3) 0.1557(4) 0.041(4) Uani 1 1 d U . . H32G H 1.1439 0.1863 0.1840 0.049 Uiso 1 1 calc R . . C329 C 1.0780(6) 0.1809(4) 0.1116(4) 0.072(5) Uani 1 1 d . . . H32H H 1.0991 0.1630 0.1080 0.087 Uiso 1 1 calc R . . C330 C 1.0182(6) 0.1936(3) 0.0714(5) 0.076(4) Uani 1 1 d . . . H33A H 0.9986 0.1842 0.0400 0.091 Uiso 1 1 calc R . . C331 C 0.9865(6) 0.2200(4) 0.0763(4) 0.070(5) Uani 1 1 d U . . H33B H 0.9458 0.2274 0.0478 0.084 Uiso 1 1 calc R . . C332 C 1.0116(5) 0.2369(3) 0.1221(4) 0.046(4) Uani 1 1 d . . . H33C H 0.9901 0.2544 0.1260 0.055 Uiso 1 1 calc R . . C333 C 0.9820(4) 0.1727(3) 0.5270(4) 0.029(3) Uani 1 1 d U . . C334 C 0.9159(5) 0.1769(3) 0.5088(4) 0.035(3) Uani 1 1 d . . . H33D H 0.8833 0.1830 0.4758 0.042 Uiso 1 1 calc R . . C335 C 0.9008(5) 0.1718(3) 0.5410(4) 0.054(4) Uani 1 1 d . . . H33E H 0.8568 0.1738 0.5312 0.065 Uiso 1 1 calc R . . C336 C 0.9554(6) 0.1631(3) 0.5914(4) 0.057(4) Uani 1 1 d . . . H33F H 0.9454 0.1612 0.6145 0.068 Uiso 1 1 calc R . . C337 C 1.0182(5) 0.1575(3) 0.6079(4) 0.041(4) Uani 1 1 d . . . H33G H 1.0511 0.1502 0.6402 0.049 Uiso 1 1 calc R . . C338 C 1.0303(5) 0.1630(3) 0.5753(4) 0.034(3) Uani 1 1 d . . . H33H H 1.0742 0.1602 0.5851 0.041 Uiso 1 1 calc R . . C339 C 1.0918(5) 0.1968(3) 0.5247(3) 0.027(3) Uani 1 1 d U . . C340 C 1.1034(6) 0.2294(3) 0.5425(4) 0.041(4) Uani 1 1 d . . . H34A H 1.0677 0.2430 0.5347 0.050 Uiso 1 1 calc R . . C341 C 1.1688(6) 0.2411(3) 0.5721(4) 0.059(5) Uani 1 1 d . . . H34B H 1.1773 0.2629 0.5841 0.070 Uiso 1 1 calc R . . C342 C 1.2173(5) 0.2223(3) 0.5830(4) 0.039(4) Uani 1 1 d . . . H34C H 1.2608 0.2309 0.6017 0.047 Uiso 1 1 calc R . . C343 C 1.2075(5) 0.1914(3) 0.5688(4) 0.039(4) Uani 1 1 d . . . H34D H 1.2447 0.1780 0.5796 0.046 Uiso 1 1 calc R . . C344 C 1.1458(5) 0.1782(3) 0.5390(3) 0.028(3) Uani 1 1 d . . . H34E H 1.1404 0.1561 0.5282 0.033 Uiso 1 1 calc R . . P40 P 1.09362(14) 0.27682(8) 0.32456(11) 0.0328(9) Uani 1 1 d . . . P41 P 0.82125(17) 0.02575(9) 0.07538(13) 0.0507(12) Uani 1 1 d . . . N40 N 0.9703(4) 0.2400(2) 0.2469(3) 0.030(3) Uani 1 1 d . . . N41 N 0.8778(4) 0.0766(2) 0.1568(3) 0.032(3) Uani 1 1 d . . . C401 C 1.0113(5) 0.2835(3) 0.3077(4) 0.030(3) Uani 1 1 d . . . C402 C 0.9589(5) 0.2653(3) 0.2687(4) 0.031(3) Uani 1 1 d . . . C403 C 0.8983(6) 0.2711(3) 0.2535(4) 0.052(4) Uani 1 1 d . . . H40A H 0.8632 0.2587 0.2271 0.062 Uiso 1 1 calc R . . C404 C 0.8837(6) 0.2965(3) 0.2766(5) 0.065(5) Uani 1 1 d . . . H40B H 0.8395 0.3009 0.2650 0.078 Uiso 1 1 calc R . . C405 C 0.9376(5) 0.3145(3) 0.3171(4) 0.049(4) Uani 1 1 d . . . H40C H 0.9302 0.3304 0.3340 0.058 Uiso 1 1 calc R . . C406 C 0.9978(5) 0.3084(3) 0.3302(4) 0.043(4) Uani 1 1 d . . . H40D H 1.0335 0.3211 0.3557 0.051 Uiso 1 1 calc R . . C407 C 0.9313(5) 0.2164(2) 0.2301(4) 0.023(3) Uani 1 1 d . . . H40E H 0.8982 0.2157 0.2356 0.027 Uiso 1 1 calc R . . C408 C 0.9338(5) 0.1896(3) 0.2021(4) 0.030(4) Uani 1 1 d . . . C409 C 0.9038(5) 0.1598(3) 0.1992(4) 0.036(4) Uani 1 1 d . . . H40F H 0.8774 0.1587 0.2109 0.043 Uiso 1 1 calc R . . C410 C 0.9116(5) 0.1313(3) 0.1793(4) 0.025(3) Uani 1 1 d . . . C411 C 0.9529(5) 0.1330(3) 0.1631(4) 0.034(4) Uani 1 1 d . . . H41A H 0.9607 0.1139 0.1512 0.041 Uiso 1 1 calc R . . C412 C 0.9820(5) 0.1628(3) 0.1647(4) 0.039(4) Uani 1 1 d . . . H41B H 1.0094 0.1640 0.1539 0.047 Uiso 1 1 calc R . . C413 C 0.9700(5) 0.1907(3) 0.1825(4) 0.036(4) Uani 1 1 d . . . H41C H 0.9870 0.2112 0.1813 0.043 Uiso 1 1 calc R . . C414 C 0.8790(5) 0.1022(3) 0.1767(3) 0.024(3) Uani 1 1 d . . . H41D H 0.8562 0.1024 0.1914 0.029 Uiso 1 1 calc R . . C415 C 0.8214(5) 0.0233(3) 0.1301(4) 0.043(4) Uani 1 1 d U . . C416 C 0.7962(6) -0.0054(3) 0.1397(5) 0.060(5) Uani 1 1 d . . . H41E H 0.7762 -0.0223 0.1158 0.073 Uiso 1 1 calc R . . C417 C 0.7999(6) -0.0090(3) 0.1791(5) 0.061(5) Uani 1 1 d . . . H41F H 0.7825 -0.0278 0.1844 0.073 Uiso 1 1 calc R . . C418 C 0.8299(6) 0.0155(3) 0.2127(4) 0.063(5) Uani 1 1 d . . . H41G H 0.8330 0.0134 0.2420 0.076 Uiso 1 1 calc R . . C419 C 0.8572(6) 0.0441(3) 0.2065(4) 0.062(5) Uani 1 1 d . . . H41H H 0.8798 0.0597 0.2322 0.075 Uiso 1 1 calc R . . C420 C 0.8511(5) 0.0491(3) 0.1650(4) 0.039(4) Uani 1 1 d . . . C421 C 0.8537(7) -0.0178(3) 0.0761(5) 0.085(5) Uani 1 1 d . . . C422 C 0.9142(8) -0.0278(5) 0.1160(6) 0.103(8) Uani 1 1 d . . . H42A H 0.9427 -0.0136 0.1427 0.124 Uiso 1 1 calc R . . C423 C 0.9301(7) -0.0570(4) 0.1153(6) 0.094(7) Uani 1 1 d . . . H42B H 0.9716 -0.0643 0.1430 0.113 Uiso 1 1 calc R . . C424 C 0.8941(8) -0.0786(4) 0.0794(6) 0.101(8) Uani 1 1 d . . . H42C H 0.9085 -0.1004 0.0815 0.121 Uiso 1 1 calc R . . C425 C 0.8317(8) -0.0667(4) 0.0372(6) 0.107(7) Uani 1 1 d . . . H42D H 0.8070 -0.0812 0.0101 0.129 Uiso 1 1 calc R . . C426 C 0.8065(8) -0.0377(4) 0.0330(6) 0.100(7) Uani 1 1 d . . . H42E H 0.7641 -0.0306 0.0062 0.120 Uiso 1 1 calc R . . C427 C 0.7294(7) 0.0291(3) 0.0227(5) 0.070(6) Uani 1 1 d . . . C428 C 0.7245(7) 0.0428(4) -0.0199(5) 0.081(6) Uani 1 1 d . . . H42F H 0.7606 0.0482 -0.0209 0.098 Uiso 1 1 calc R . . C429 C 0.6523(8) 0.0467(4) -0.0615(5) 0.097(6) Uani 1 1 d U . . H42G H 0.6404 0.0550 -0.0919 0.117 Uiso 1 1 calc R . . C430 C 0.6054(6) 0.0388(5) -0.0568(5) 0.092(7) Uani 1 1 d . . . H43A H 0.5613 0.0415 -0.0849 0.110 Uiso 1 1 calc R . . C431 C 0.6130(6) 0.0278(4) -0.0181(5) 0.065(5) Uani 1 1 d . . . H43B H 0.5758 0.0232 -0.0179 0.079 Uiso 1 1 calc R . . C432 C 0.6739(6) 0.0229(3) 0.0218(5) 0.076(5) Uani 1 1 d . . . H43C H 0.6799 0.0149 0.0505 0.091 Uiso 1 1 calc R . . C433 C 1.1386(5) 0.2531(3) 0.3824(4) 0.038(4) Uani 1 1 d . . . C434 C 1.1144(5) 0.2511(3) 0.4118(4) 0.037(3) Uani 1 1 d . . . H43D H 1.0762 0.2625 0.4037 0.044 Uiso 1 1 calc R . . C435 C 1.1503(5) 0.2315(3) 0.4524(4) 0.037(4) Uani 1 1 d . . . H43E H 1.1358 0.2297 0.4727 0.045 Uiso 1 1 calc R . . C436 C 1.2076(5) 0.2136(3) 0.4663(4) 0.048(4) Uani 1 1 d . . . H43F H 1.2300 0.2001 0.4946 0.057 Uiso 1 1 calc R . . C437 C 1.2296(5) 0.2166(3) 0.4372(4) 0.038(4) Uani 1 1 d . . . H43G H 1.2682 0.2052 0.4461 0.046 Uiso 1 1 calc R . . C438 C 1.1975(5) 0.2351(3) 0.3972(4) 0.039(3) Uani 1 1 d . . . H43H H 1.2136 0.2366 0.3778 0.047 Uiso 1 1 calc R . . C439 C 1.1266(5) 0.3183(3) 0.3383(4) 0.030(3) Uani 1 1 d . . . C440 C 1.1806(5) 0.3285(3) 0.3875(4) 0.051(4) Uani 1 1 d . . . H44A H 1.2012 0.3128 0.4130 0.061 Uiso 1 1 calc R . . C441 C 1.2029(6) 0.3610(3) 0.3981(5) 0.080(5) Uani 1 1 d . . . H44B H 1.2358 0.3677 0.4309 0.097 Uiso 1 1 calc R . . C442 C 1.1766(6) 0.3828(4) 0.3609(5) 0.071(5) Uani 1 1 d . . . H44C H 1.1921 0.4048 0.3669 0.085 Uiso 1 1 calc R . . C443 C 1.1267(6) 0.3726(3) 0.3138(5) 0.066(5) Uani 1 1 d . . . H44D H 1.1098 0.3889 0.2892 0.080 Uiso 1 1 calc R . . C444 C 1.0971(6) 0.3410(3) 0.2972(5) 0.058(4) Uani 1 1 d U . . H44E H 1.0632 0.3356 0.2641 0.069 Uiso 1 1 calc R . . P50 P 0.98436(16) 0.06375(10) 0.10728(13) 0.0539(12) Uani 1 1 d . . . P51 P 0.48084(15) 0.09743(8) 0.01857(12) 0.0388(11) Uani 1 1 d . . . N50 N 0.8664(4) 0.1111(3) 0.0511(3) 0.046(3) Uani 1 1 d . . . N51 N 0.6331(4) 0.0997(2) 0.0764(3) 0.030(3) Uani 1 1 d . . . C501 C 0.9630(6) 0.0914(3) 0.0552(4) 0.057(4) Uani 1 1 d U . . C502 C 0.9029(5) 0.1119(4) 0.0298(5) 0.060(5) Uani 1 1 d . . . C503 C 0.8888(7) 0.1299(4) -0.0108(4) 0.078(6) Uani 1 1 d . . . H50A H 0.8478 0.1412 -0.0288 0.093 Uiso 1 1 calc R . . C504 C 0.9262(6) 0.1331(4) -0.0275(5) 0.079(6) Uani 1 1 d . . . H50B H 0.9150 0.1472 -0.0537 0.095 Uiso 1 1 calc R . . C505 C 0.9781(7) 0.1152(4) -0.0043(4) 0.074(5) Uani 1 1 d U . . H50C H 1.0045 0.1165 -0.0160 0.088 Uiso 1 1 calc R . . C506 C 1.0030(5) 0.0934(4) 0.0367(5) 0.073(5) Uani 1 1 d . . . H50D H 1.0425 0.0812 0.0507 0.087 Uiso 1 1 calc R . . C507 C 0.8412(5) 0.1383(3) 0.0505(4) 0.048(4) Uani 1 1 d . . . H50E H 0.8513 0.1570 0.0392 0.058 Uiso 1 1 calc R . . C508 C 0.7976(5) 0.1430(3) 0.0659(4) 0.042(4) Uani 1 1 d . . . C509 C 0.7586(5) 0.1182(3) 0.0655(4) 0.039(4) Uani 1 1 d . . . H50F H 0.7603 0.0970 0.0547 0.047 Uiso 1 1 calc R . . C510 C 0.7176(5) 0.1232(3) 0.0799(4) 0.036(4) Uani 1 1 d . . . C511 C 0.7184(5) 0.1547(3) 0.0969(4) 0.032(3) Uani 1 1 d . . . H51A H 0.6919 0.1592 0.1079 0.039 Uiso 1 1 calc R . . C512 C 0.7576(5) 0.1798(3) 0.0980(4) 0.044(4) Uani 1 1 d . . . H51B H 0.7578 0.2008 0.1100 0.053 Uiso 1 1 calc R . . C513 C 0.7950(6) 0.1742(3) 0.0821(4) 0.047(5) Uani 1 1 d . . . H51C H 0.8199 0.1916 0.0819 0.057 Uiso 1 1 calc R . . C514 C 0.6841(4) 0.0966(3) 0.0802(4) 0.026(3) Uani 1 1 d . . . H51D H 0.7013 0.0752 0.0835 0.031 Uiso 1 1 calc R . . C515 C 0.6087(5) 0.0683(3) 0.0818(4) 0.042(4) Uani 1 1 d . . . C516 C 0.5377(6) 0.0622(3) 0.0514(4) 0.044(4) Uani 1 1 d U . . C517 C 0.5149(7) 0.0298(3) 0.0511(5) 0.077(6) Uani 1 1 d . . . H51E H 0.4694 0.0243 0.0304 0.092 Uiso 1 1 calc R . . C518 C 0.5615(7) 0.0072(3) 0.0820(5) 0.072(5) Uani 1 1 d U . . H51F H 0.5466 -0.0143 0.0810 0.087 Uiso 1 1 calc R . . C519 C 0.6291(6) 0.0130(3) 0.1148(5) 0.057(5) Uani 1 1 d . . . H51G H 0.6593 -0.0032 0.1369 0.069 Uiso 1 1 calc R . . C520 C 0.6483(6) 0.0433(3) 0.1129(4) 0.046(4) Uani 1 1 d . . . H52A H 0.6940 0.0481 0.1353 0.055 Uiso 1 1 calc R . . C521 C 0.4196(5) 0.0997(3) 0.0340(4) 0.048(4) Uani 1 1 d . . . C522 C 0.3912(6) 0.1287(3) 0.0309(4) 0.050(5) Uani 1 1 d . . . H52B H 0.4029 0.1475 0.0210 0.060 Uiso 1 1 calc R . . C523 C 0.3478(5) 0.1318(4) 0.0411(4) 0.053(4) Uani 1 1 d . . . H52C H 0.3273 0.1523 0.0370 0.064 Uiso 1 1 calc R . . C524 C 0.3334(6) 0.1066(4) 0.0569(6) 0.084(6) Uani 1 1 d . . . H52D H 0.3008 0.1089 0.0628 0.101 Uiso 1 1 calc R . . C525 C 0.3638(6) 0.0769(4) 0.0654(5) 0.073(5) Uani 1 1 d U . . H52E H 0.3544 0.0596 0.0792 0.088 Uiso 1 1 calc R . . C526 C 0.4060(7) 0.0718(4) 0.0546(5) 0.077(6) Uani 1 1 d . . . H52F H 0.4266 0.0511 0.0599 0.093 Uiso 1 1 calc R . . C527 C 0.4232(6) 0.0851(3) -0.0485(4) 0.051(4) Uani 1 1 d . . . C528 C 0.4590(7) 0.0834(3) -0.0696(5) 0.072(6) Uani 1 1 d . . . H52G H 0.5057 0.0854 -0.0507 0.086 Uiso 1 1 calc R . . C529 C 0.4157(7) 0.0783(3) -0.1251(5) 0.067(5) Uani 1 1 d U . . H52H H 0.4348 0.0777 -0.1425 0.080 Uiso 1 1 calc R . . C530 C 0.3523(6) 0.0749(3) -0.1481(5) 0.064(6) Uani 1 1 d . . . H53A H 0.3258 0.0707 -0.1823 0.077 Uiso 1 1 calc R . . C531 C 0.3229(6) 0.0771(3) -0.1252(4) 0.055(5) Uani 1 1 d . . . H53B H 0.2763 0.0750 -0.1441 0.066 Uiso 1 1 calc R . . C532 C 0.3574(6) 0.0820(3) -0.0760(5) 0.064(5) Uani 1 1 d . . . H53C H 0.3348 0.0833 -0.0612 0.077 Uiso 1 1 calc R . . C533 C 1.0625(6) 0.0802(3) 0.1622(4) 0.061(5) Uani 1 1 d U . . C534 C 1.0684(6) 0.0648(4) 0.2046(5) 0.079(6) Uani 1 1 d . . . H53D H 1.0392 0.0497 0.2043 0.095 Uiso 1 1 calc R . . C535 C 1.1322(7) 0.0788(4) 0.2482(5) 0.088(5) Uani 1 1 d U . . H53E H 1.1452 0.0733 0.2800 0.106 Uiso 1 1 calc R . . C536 C 1.1762(6) 0.1011(4) 0.2438(4) 0.086(6) Uani 1 1 d DU . . H53F H 1.2166 0.1062 0.2742 0.104 Uiso 1 1 calc R . . C537 C 1.1693(7) 0.1157(5) 0.2038(6) 0.125(7) Uani 1 1 d DU . . H53G H 1.1982 0.1306 0.2036 0.150 Uiso 1 1 calc R . . C538 C 1.1080(5) 0.1028(3) 0.1632(4) 0.075(6) Uani 1 1 d D . . H53H H 1.0951 0.1101 0.1320 0.090 Uiso 1 1 calc R . . C539 C 1.0067(6) 0.0260(3) 0.0935(5) 0.069(5) Uani 1 1 d . . . C540 C 1.0671(7) 0.0131(4) 0.1245(6) 0.106(6) Uani 1 1 d . . . H54A H 1.0999 0.0244 0.1536 0.127 Uiso 1 1 calc R . . C541 C 1.0817(7) -0.0191(4) 0.1127(7) 0.118(8) Uani 1 1 d . . . H54B H 1.1209 -0.0315 0.1335 0.141 Uiso 1 1 calc R . . C542 C 1.0225(8) -0.0291(4) 0.0606(6) 0.115(6) Uani 1 1 d U . . H54C H 1.0326 -0.0481 0.0499 0.138 Uiso 1 1 calc R . . C543 C 0.9535(10) -0.0175(6) 0.0220(8) 0.192(9) Uani 1 1 d . . . H54D H 0.9193 -0.0267 -0.0086 0.230 Uiso 1 1 calc R . . C544 C 0.9559(7) 0.0115(4) 0.0460(5) 0.087(6) Uani 1 1 d . . . H54E H 0.9166 0.0242 0.0275 0.105 Uiso 1 1 calc R . . P60 P 0.54318(14) 0.16680(8) -0.02433(11) 0.0320(9) Uani 1 1 d . . . P61 P 0.43785(14) 0.25744(8) 0.23475(11) 0.0328(10) Uani 1 1 d . . . N60 N 0.5753(4) 0.1827(2) 0.0746(3) 0.030(3) Uani 1 1 d . . . N61 N 0.4214(4) 0.1991(2) 0.1721(3) 0.030(3) Uani 1 1 d . . . C601 C 0.5945(5) 0.2038(3) 0.0144(4) 0.032(4) Uani 1 1 d . . . C602 C 0.6022(5) 0.2081(3) 0.0602(4) 0.032(3) Uani 1 1 d . . . C603 C 0.6367(5) 0.2323(3) 0.0881(4) 0.029(3) Uani 1 1 d . . . H60A H 0.6440 0.2349 0.1189 0.035 Uiso 1 1 calc R . . C604 C 0.6623(5) 0.2541(3) 0.0737(4) 0.040(4) Uani 1 1 d . . . H60B H 0.6858 0.2723 0.0942 0.048 Uiso 1 1 calc R . . C605 C 0.6565(5) 0.2513(3) 0.0311(4) 0.037(4) Uani 1 1 d U . . H60C H 0.6766 0.2668 0.0226 0.045 Uiso 1 1 calc R . . C606 C 0.6219(5) 0.2264(3) 0.0018(4) 0.038(4) Uani 1 1 d . . . H60D H 0.6161 0.2243 -0.0285 0.046 Uiso 1 1 calc R . . C607 C 0.5602(4) 0.1914(3) 0.1021(3) 0.025(3) Uani 1 1 d . . . H60E H 0.5598 0.2142 0.1077 0.030 Uiso 1 1 calc R . . C608 C 0.5435(4) 0.1690(3) 0.1256(3) 0.022(3) Uani 1 1 d . . . C609 C 0.5028(5) 0.1789(3) 0.1348(4) 0.027(4) Uani 1 1 d . . . H60F H 0.4848 0.2003 0.1247 0.032 Uiso 1 1 calc R . . C610 C 0.4830(4) 0.1587(3) 0.1602(3) 0.022(3) Uani 1 1 d . . . C611 C 0.5052(5) 0.1271(3) 0.1697(4) 0.030(3) Uani 1 1 d . . . H61A H 0.4902 0.1126 0.1832 0.036 Uiso 1 1 calc R . . C612 C 0.5473(5) 0.1161(3) 0.1607(4) 0.029(3) Uani 1 1 d . . . H61B H 0.5639 0.0943 0.1693 0.035 Uiso 1 1 calc R . . C613 C 0.5666(5) 0.1372(3) 0.1384(3) 0.033(4) Uani 1 1 d . . . H61C H 0.5964 0.1294 0.1318 0.040 Uiso 1 1 calc R . . C614 C 0.4351(5) 0.1695(3) 0.1699(4) 0.036(4) Uani 1 1 d . . . H61D H 0.4128 0.1529 0.1748 0.043 Uiso 1 1 calc R . . C615 C 0.3620(5) 0.2039(3) 0.1715(4) 0.032(3) Uani 1 1 d U . . C616 C 0.3650(5) 0.2305(3) 0.1999(3) 0.027(3) Uani 1 1 d . . . C617 C 0.3086(5) 0.2344(3) 0.1984(4) 0.033(4) Uani 1 1 d . . . H61E H 0.3058 0.2521 0.2154 0.040 Uiso 1 1 calc R . . C618 C 0.2569(5) 0.2129(3) 0.1724(4) 0.039(4) Uani 1 1 d . . . H61F H 0.2189 0.2156 0.1720 0.047 Uiso 1 1 calc R . . C619 C 0.2597(5) 0.1881(3) 0.1477(4) 0.039(4) Uani 1 1 d . . . H61G H 0.2246 0.1727 0.1319 0.047 Uiso 1 1 calc R . . C620 C 0.3107(5) 0.1843(3) 0.1444(4) 0.036(4) Uani 1 1 d . . . H62A H 0.3096 0.1682 0.1236 0.043 Uiso 1 1 calc R . . C621 C 0.4020(5) 0.2983(3) 0.2338(4) 0.044(4) Uani 1 1 d . . . C622 C 0.3705(6) 0.3172(3) 0.1937(4) 0.052(4) Uani 1 1 d . . . H62B H 0.3655 0.3097 0.1650 0.063 Uiso 1 1 calc R . . C623 C 0.3462(6) 0.3462(4) 0.1933(5) 0.071(5) Uani 1 1 d . . . H62C H 0.3260 0.3596 0.1649 0.086 Uiso 1 1 calc R . . C624 C 0.3499(6) 0.3569(4) 0.2322(5) 0.062(5) Uani 1 1 d . . . H62D H 0.3331 0.3780 0.2312 0.075 Uiso 1 1 calc R . . C625 C 0.3759(6) 0.3390(4) 0.2718(5) 0.073(6) Uani 1 1 d . . . H62E H 0.3774 0.3466 0.2990 0.087 Uiso 1 1 calc R . . C626 C 0.4008(6) 0.3088(4) 0.2725(5) 0.067(5) Uani 1 1 d . . . H62F H 0.4176 0.2949 0.3000 0.080 Uiso 1 1 calc R . . C627 C 0.4818(5) 0.2433(3) 0.2992(4) 0.036(4) Uani 1 1 d . . . C628 C 0.4559(5) 0.2182(3) 0.3118(4) 0.038(4) Uani 1 1 d . . . H62G H 0.4155 0.2075 0.2881 0.046 Uiso 1 1 calc R . . C629 C 0.4928(6) 0.2100(3) 0.3607(4) 0.059(4) Uani 1 1 d . . . H62H H 0.4748 0.1943 0.3706 0.071 Uiso 1 1 calc R . . C630 C 0.5537(6) 0.2229(3) 0.3962(4) 0.054(5) Uani 1 1 d . . . H63A H 0.5781 0.2159 0.4294 0.065 Uiso 1 1 calc R . . C631 C 0.5765(6) 0.2457(3) 0.3814(5) 0.061(5) Uani 1 1 d . . . H63B H 0.6187 0.2548 0.4052 0.073 Uiso 1 1 calc R . . C632 C 0.5419(5) 0.2575(3) 0.3324(4) 0.045(4) Uani 1 1 d . . . H63C H 0.5595 0.2741 0.3234 0.054 Uiso 1 1 calc R . . C633 C 0.5703(5) 0.1560(3) -0.0619(4) 0.032(4) Uani 1 1 d . . . C634 C 0.6337(5) 0.1554(3) -0.0433(4) 0.043(4) Uani 1 1 d . . . H63D H 0.6649 0.1618 -0.0102 0.052 Uiso 1 1 calc R . . C635 C 0.6568(6) 0.1457(3) -0.0709(4) 0.058(5) Uani 1 1 d . . . H63E H 0.7028 0.1454 -0.0564 0.069 Uiso 1 1 calc R . . C636 C 0.6116(5) 0.1364(3) -0.1194(4) 0.049(4) Uani 1 1 d . . . H63F H 0.6267 0.1299 -0.1382 0.059 Uiso 1 1 calc R . . C637 C 0.5449(6) 0.1364(4) -0.1403(5) 0.070(5) Uani 1 1 d . . . H63G H 0.5137 0.1297 -0.1733 0.085 Uiso 1 1 calc R . . C638 C 0.5245(6) 0.1469(3) -0.1114(4) 0.056(5) Uani 1 1 d . . . H63H H 0.4787 0.1479 -0.1256 0.067 Uiso 1 1 calc R . . C639 C 0.4586(5) 0.1860(4) -0.0702(4) 0.048(5) Uani 1 1 d . . . C640 C 0.4474(7) 0.2192(3) -0.0899(5) 0.080(6) Uani 1 1 d . . . H64A H 0.4846 0.2329 -0.0783 0.097 Uiso 1 1 calc R . . C641 C 0.3888(6) 0.2310(4) -0.1228(5) 0.075(5) Uani 1 1 d U . . H64B H 0.3839 0.2522 -0.1360 0.090 Uiso 1 1 calc R . . C642 C 0.3363(6) 0.2130(4) -0.1375(5) 0.070(5) Uani 1 1 d . . . H64C H 0.2937 0.2221 -0.1605 0.084 Uiso 1 1 calc R . . C643 C 0.3413(6) 0.1817(4) -0.1206(5) 0.061(5) Uani 1 1 d U . . H64D H 0.3018 0.1696 -0.1337 0.073 Uiso 1 1 calc R . . C644 C 0.3989(6) 0.1675(3) -0.0868(4) 0.051(4) Uani 1 1 d . . . H64E H 0.4009 0.1464 -0.0741 0.062 Uiso 1 1 calc R . . P400 P 0.3975(2) 0.13233(15) 0.45870(19) 0.108(2) Uani 1 1 d . . . F40 F 0.3484(4) 0.1634(3) 0.4531(4) 0.152(5) Uani 1 1 d . . . F41 F 0.4573(4) 0.1456(3) 0.5143(4) 0.134(5) Uani 1 1 d . . . F42 F 0.3688(4) 0.1060(3) 0.4801(3) 0.123(4) Uani 1 1 d . . . F43 F 0.3380(4) 0.1172(3) 0.3998(3) 0.125(4) Uani 1 1 d . . . F44 F 0.4253(4) 0.1582(3) 0.4355(3) 0.136(5) Uani 1 1 d . . . F45 F 0.4413(4) 0.1008(3) 0.4614(4) 0.173(5) Uani 1 1 d . . . P500 P 0.8664(3) -0.16618(19) 0.0004(2) 0.067(2) Uani 0.50 1 d PD A 1 F50 F 0.8838(6) -0.1730(3) -0.0374(4) 0.054(5) Uani 0.50 1 d P A 1 F51 F 0.8112(11) -0.1428(6) -0.0411(8) 0.238(11) Uani 0.50 1 d PDU A 1 F52 F 0.8070(6) -0.1915(3) -0.0271(4) 0.051(4) Uani 0.50 1 d P A 1 F53 F 0.9137(9) -0.1981(4) 0.0303(7) 0.142(8) Uani 0.50 1 d PDU A 1 F54 F 0.8496(7) -0.1606(4) 0.0349(5) 0.121(5) Uani 0.50 1 d P A 1 F55 F 0.9579(10) -0.1511(4) 0.0469(9) 0.169(11) Uiso 0.50 1 d PD A 1 P50' P 0.8000(5) -0.0911(3) -0.0947(4) 0.114(4) Uani 0.50 1 d P B 2 F50' F 0.8300(11) -0.0645(5) -0.1024(7) 0.154(9) Uani 0.50 1 d P B 2 F51' F 0.8343(10) -0.1186(5) -0.1045(8) 0.204(8) Uani 0.50 1 d P B 2 F52' F 0.8657(12) -0.0861(7) -0.0403(10) 0.182(9) Uani 0.50 1 d PU B 2 F53' F 0.7650(10) -0.0594(6) -0.0876(9) 0.189(11) Uani 0.50 1 d P B 2 F54' F 0.7456(12) -0.0952(10) -0.1406(8) 0.26(2) Uani 0.50 1 d P B 2 F55' F 0.7782(12) -0.1261(7) -0.0755(10) 0.174(11) Uiso 0.50 1 d P B 2 P200 P 0.77888(16) 0.26219(9) 0.47994(13) 0.0509(12) Uani 1 1 d . . . F20 F 0.7264(3) 0.28447(18) 0.4796(3) 0.066(3) Uani 1 1 d . . . F21 F 0.7340(4) 0.26285(19) 0.4213(2) 0.071(3) Uani 1 1 d . . . F22 F 0.8187(3) 0.29516(19) 0.4828(3) 0.074(3) Uani 1 1 d . . . F23 F 0.7383(3) 0.22943(18) 0.4770(3) 0.075(3) Uani 1 1 d . . . F24 F 0.8248(3) 0.26108(18) 0.5401(2) 0.065(3) Uani 1 1 d . . . F25 F 0.8303(3) 0.23927(19) 0.4794(3) 0.069(3) Uani 1 1 d . . . P300 P 0.1600(3) 0.43137(12) 0.21457(18) 0.106(2) Uani 1 1 d . . . F30 F 0.1023(6) 0.4495(3) 0.2166(5) 0.166(6) Uani 1 1 d . . . F31 F 0.1199(8) 0.4459(3) 0.1586(4) 0.273(8) Uani 1 1 d . . . F32 F 0.2116(4) 0.46450(18) 0.2411(3) 0.096(3) Uani 1 1 d . . . F33 F 0.1948(3) 0.41713(17) 0.2684(2) 0.060(2) Uani 1 1 d . . . F34 F 0.1103(6) 0.3988(2) 0.1901(4) 0.167(7) Uani 1 1 d . . . F35 F 0.2270(5) 0.41539(19) 0.2176(3) 0.148(3) Uani 1 1 d . . . P100 P 0.7657(3) 0.1044(2) 0.2342(2) 0.062(3) Uani 0.50 1 d P C 1 F10 F 0.7668(8) 0.0618(5) 0.2387(5) 0.100(6) Uani 0.50 1 d PU C 1 F12 F 0.8396(5) 0.0985(3) 0.2661(4) 0.040(4) Uani 0.50 1 d P C 1 F13 F 0.7575(5) 0.1021(3) 0.1853(4) 0.023(3) Uani 0.50 1 d PU C 1 F14 F 0.7711(6) 0.1117(4) 0.2806(5) 0.076(5) Uani 0.50 1 d PU C 1 F15 F 0.6941(5) 0.0944(4) 0.2102(4) 0.050(5) Uani 0.50 1 d P C 1 P10' P 0.7724(4) 0.1916(3) 0.2283(3) 0.071(3) Uani 0.50 1 d P D 2 F10' F 0.7680(14) 0.1547(8) 0.2024(11) 0.214(14) Uiso 0.50 1 d P D 2 F11' F 0.7559(13) 0.1438(8) 0.2512(10) 0.199(13) Uiso 0.50 1 d P D 2 F12' F 0.7696(5) 0.2164(3) 0.2639(4) 0.026(3) Uani 0.50 1 d PU D 2 F13' F 0.7750(5) 0.2200(3) 0.1935(4) 0.030(3) Uani 0.50 1 d PU D 2 F14' F 0.8456(5) 0.1908(3) 0.2636(4) 0.025(2) Uani 0.50 1 d PU D 2 F15' F 0.6964(5) 0.1929(3) 0.1910(4) 0.023(3) Uani 0.50 1 d PU D 2 C900 C 0.8030(14) 0.3709(9) 0.3245(12) 0.107(10) Uani 0.50 1 d PU . . H90J H 0.7897 0.3912 0.3320 0.160 Uiso 0.50 1 calc PR . . H90K H 0.8064 0.3748 0.2974 0.160 Uiso 0.50 1 calc PR . . H90L H 0.8458 0.3637 0.3534 0.160 Uiso 0.50 1 calc PR . . C901 C 0.7584(14) 0.3479(7) 0.3118(10) 0.095(11) Uani 0.50 1 d P . . H90A H 0.7735 0.3305 0.3001 0.114 Uiso 0.50 1 calc PR . . H90B H 0.7192 0.3574 0.2815 0.114 Uiso 0.50 1 calc PR . . C902 C 0.7249(13) 0.3270(8) 0.3307(10) 0.082(9) Uani 0.50 1 d PU . . H90C H 0.7622 0.3132 0.3560 0.098 Uiso 0.50 1 calc PR . . H90D H 0.7192 0.3435 0.3494 0.098 Uiso 0.50 1 calc PR . . C903 C 0.6680(12) 0.3051(6) 0.3132(8) 0.053(7) Uani 0.50 1 d PU . . H90E H 0.6729 0.2847 0.2996 0.064 Uiso 0.50 1 calc PR . . H90F H 0.6663 0.2990 0.3408 0.064 Uiso 0.50 1 calc PR . . C904 C 0.6109(11) 0.3208(7) 0.2777(8) 0.056(7) Uani 0.50 1 d PU . . H90G H 0.5946 0.3337 0.2932 0.085 Uiso 0.50 1 calc PR . . H90H H 0.5776 0.3047 0.2555 0.085 Uiso 0.50 1 calc PR . . H90I H 0.6197 0.3355 0.2592 0.085 Uiso 0.50 1 calc PR . . C910 C 0.9771(16) 0.5265(2) 0.2230(7) 0.021(11) Uiso 0.25 1 d PD . . H91J H 1.0184 0.5388 0.2438 0.031 Uiso 0.25 1 calc PR . . H91K H 0.9421 0.5374 0.2228 0.031 Uiso 0.25 1 calc PR . . H91L H 0.9647 0.5256 0.1895 0.031 Uiso 0.25 1 calc PR . . C911 C 0.9866(15) 0.4920(3) 0.2428(5) 0.012(10) Uiso 0.25 1 d PD . . H91A H 0.9591 0.4866 0.2542 0.014 Uiso 0.25 1 calc PR . . H91B H 1.0332 0.4857 0.2673 0.014 Uiso 0.25 1 calc PR . . C912 C 0.957(2) 0.4803(3) 0.1905(6) 0.08(2) Uiso 0.25 1 d PD . . H91C H 0.9851 0.4861 0.1793 0.091 Uiso 0.25 1 calc PR . . H91D H 0.9112 0.4874 0.1661 0.091 Uiso 0.25 1 calc PR . . C913 C 0.964(3) 0.4443(3) 0.2060(11) 0.14(3) Uiso 0.25 1 d PD . . H91E H 0.9308 0.4438 0.2131 0.166 Uiso 0.25 1 calc PR . . H91F H 1.0068 0.4454 0.2387 0.166 Uiso 0.25 1 calc PR . . C914 C 0.964(3) 0.4072(5) 0.195(2) 0.13(3) Uiso 0.25 1 d PD . . H91G H 0.9294 0.4030 0.1601 0.194 Uiso 0.25 1 calc PR . . H91H H 0.9557 0.3941 0.2149 0.194 Uiso 0.25 1 calc PR . . H91I H 1.0071 0.4013 0.2024 0.194 Uiso 0.25 1 calc PR . . O1 O 0.6683(13) 0.5362(7) 0.1041(10) 0.146(11) Uiso 0.50 1 d P . . O2 O 0.4942(11) 0.0219(8) 0.1911(8) 0.159(14) Uani 0.50 1 d P . . O3 O 0.5759(16) 0.4105(9) 0.0930(12) 0.061(11) Uiso 0.25 1 d P . . O4 O 0.5862(11) -0.0575(6) 0.2804(11) 0.145(12) Uani 0.50 1 d P . . O5 O 0.7831(17) 0.0408(10) -0.0967(13) 0.077(13) Uiso 0.25 1 d P . . O6 O 0.8449(10) 0.2930(5) 0.1285(8) 0.097(8) Uiso 0.50 1 d P E 1 O7 O 0.8174(11) 0.3283(6) 0.1470(9) 0.126(10) Uiso 0.50 1 d P F 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0356(6) 0.0322(9) 0.0365(6) 0.0070(6) 0.0269(5) 0.0043(7) Cu2 0.0383(6) 0.0281(8) 0.0373(7) 0.0046(6) 0.0277(5) 0.0039(7) Cu3 0.0275(6) 0.0275(8) 0.0201(6) 0.0014(6) 0.0158(5) 0.0026(6) Cu4 0.0359(6) 0.0423(9) 0.0320(6) -0.0004(6) 0.0252(5) -0.0014(7) Cu5 0.0425(7) 0.0488(10) 0.0396(7) -0.0061(7) 0.0264(6) -0.0052(8) Cu6 0.0316(7) 0.0283(8) 0.0283(7) -0.0002(6) 0.0168(5) -0.0053(7) P10 0.0354(16) 0.0287(19) 0.0328(16) 0.0048(14) 0.0167(13) 0.0048(15) N10 0.021(4) 0.038(6) 0.022(4) -0.016(4) 0.013(3) -0.018(4) P11 0.0531(16) 0.034(2) 0.0526(17) 0.0120(15) 0.0400(13) 0.0081(16) N11 0.032(4) 0.061(7) 0.027(4) -0.006(5) 0.022(3) -0.011(5) C101 0.032(6) 0.044(8) 0.042(6) -0.012(6) 0.022(5) 0.004(6) C102 0.028(5) 0.026(7) 0.026(5) 0.002(5) 0.014(4) 0.001(5) C103 0.007(5) 0.037(7) 0.022(6) -0.007(5) -0.006(5) 0.008(5) C104 0.074(6) 0.049(8) 0.093(7) -0.040(6) 0.076(5) -0.040(6) C105 0.033(7) 0.061(9) 0.057(8) 0.045(7) 0.011(6) 0.002(7) C106 0.051(6) 0.022(7) 0.064(6) 0.023(5) 0.044(5) 0.009(6) C107 0.024(5) 0.024(7) 0.025(5) 0.001(5) 0.014(4) 0.010(5) C108 0.034(5) 0.033(7) 0.016(5) 0.004(5) 0.016(4) 0.005(5) C109 0.032(5) 0.029(7) 0.028(5) 0.003(5) 0.021(4) 0.002(5) C110 0.018(4) 0.028(6) 0.035(5) 0.010(4) 0.024(3) 0.007(5) C111 0.055(6) 0.053(8) 0.023(5) 0.022(5) 0.019(4) -0.008(6) C112 0.062(6) 0.055(9) 0.046(6) 0.020(6) 0.045(5) 0.033(6) C113 0.044(6) 0.039(7) 0.019(5) 0.019(5) 0.018(4) 0.013(5) C114 0.036(5) 0.029(7) 0.025(5) -0.006(5) 0.022(4) -0.005(5) C115 0.058(6) 0.011(6) 0.080(7) -0.002(6) 0.049(5) 0.008(6) C116 0.098(6) 0.015(7) 0.054(5) 0.012(5) 0.068(4) 0.016(6) C117 0.095(6) 0.039(7) 0.059(6) 0.006(5) 0.064(4) 0.015(6) C118 0.118(8) 0.017(7) 0.119(9) 0.017(7) 0.097(6) 0.012(7) C119 0.135(7) 0.036(9) 0.120(8) -0.003(7) 0.115(6) -0.004(7) C120 0.068(6) 0.035(8) 0.041(6) -0.002(6) 0.041(5) 0.000(6) C121 0.073(7) 0.047(8) 0.061(7) 0.034(6) 0.033(5) -0.015(6) C122 0.139(9) 0.033(9) 0.143(10) 0.037(7) 0.114(7) 0.036(8) C123 0.088(9) 0.072(10) 0.079(9) 0.010(8) 0.015(7) -0.030(8) C124 0.060(6) 0.125(13) 0.190(11) 0.120(10) 0.097(7) 0.068(8) C125 0.229(13) 0.110(16) 0.157(12) 0.031(11) 0.164(10) 0.046(13) C126 0.064(6) 0.147(15) 0.190(11) 0.112(10) 0.104(6) 0.057(9) C127 0.116(6) 0.035(7) 0.076(6) 0.043(5) 0.091(4) 0.049(6) C128 0.071(6) 0.034(8) 0.081(7) -0.006(6) 0.063(5) -0.003(6) C129 0.063(7) 0.021(7) 0.085(8) 0.004(6) 0.046(6) -0.006(7) C130 0.119(7) 0.032(8) 0.118(8) 0.014(6) 0.107(6) 0.012(7) C131 0.141(7) 0.029(7) 0.105(7) 0.048(6) 0.114(5) 0.054(7) C132 0.079(6) 0.044(9) 0.111(8) 0.004(7) 0.083(5) 0.022(7) C133 0.032(7) 0.019(6) 0.037(7) 0.002(6) -0.020(5) -0.002(6) C134 0.061(7) 0.142(14) 0.033(6) -0.029(8) 0.026(6) 0.029(9) C135 0.120(10) 0.138(12) 0.130(10) -0.023(10) 0.070(7) 0.022(10) C136 0.103(6) 0.075(7) 0.074(6) -0.024(5) 0.047(4) 0.041(5) C137 0.068(6) 0.058(7) 0.079(6) 0.004(6) 0.026(4) -0.007(5) C138 0.068(9) 0.044(9) 0.020(7) 0.013(6) -0.002(7) 0.022(8) C139 0.047(5) 0.033(7) 0.071(6) 0.027(6) 0.050(5) 0.014(6) C140 0.042(7) 0.052(9) 0.041(8) 0.011(7) 0.007(6) 0.014(7) C141 0.081(8) 0.061(9) 0.095(8) 0.030(7) 0.048(6) 0.042(7) C142 0.096(8) 0.057(10) 0.124(9) 0.028(8) 0.089(7) 0.021(8) C143 0.085(8) 0.029(7) 0.091(8) 0.004(7) 0.045(6) 0.014(7) C144 0.059(8) 0.125(15) 0.042(8) 0.000(9) 0.028(6) -0.007(10) P20 0.0393(14) 0.038(2) 0.0473(16) 0.0018(15) 0.0329(12) -0.0055(16) P21 0.0330(14) 0.0296(19) 0.0277(14) 0.0032(13) 0.0214(11) 0.0078(14) N20 0.037(4) 0.040(6) 0.016(4) 0.006(4) 0.017(3) 0.020(5) N21 0.043(5) 0.019(5) 0.011(4) -0.004(4) 0.008(4) -0.013(5) C201 0.042(6) 0.035(8) 0.039(6) 0.002(6) 0.020(5) 0.006(6) C202 0.025(5) 0.048(8) 0.042(6) 0.016(6) 0.022(4) 0.014(6) C203 0.037(6) 0.042(8) 0.033(6) -0.026(6) 0.018(5) -0.023(6) C204 0.073(6) 0.049(9) 0.061(6) -0.025(6) 0.060(5) -0.013(7) C205 0.076(6) 0.051(9) 0.062(6) -0.011(6) 0.058(5) 0.006(7) C206 0.043(5) 0.077(9) 0.075(6) 0.028(6) 0.049(4) 0.013(6) C207 0.033(6) 0.019(6) 0.026(6) 0.011(5) 0.014(4) 0.003(5) C208 0.020(5) 0.028(7) 0.031(5) -0.008(5) 0.016(4) -0.009(5) C209 0.025(4) 0.014(6) 0.036(5) 0.010(4) 0.025(4) 0.007(5) C210 0.008(4) 0.019(6) 0.050(6) 0.004(5) 0.014(4) 0.002(5) C211 0.013(4) 0.039(6) 0.032(4) 0.005(4) 0.012(3) -0.004(4) C212 0.013(5) 0.027(7) 0.034(6) 0.003(5) 0.011(4) 0.006(5) C213 0.031(5) 0.017(6) 0.035(6) -0.011(5) 0.020(4) -0.006(5) C214 0.028(4) 0.047(7) 0.051(5) 0.002(5) 0.033(4) -0.011(5) C215 0.064(6) 0.048(8) 0.029(5) 0.020(5) 0.039(4) 0.030(6) C216 0.044(5) 0.050(8) 0.015(5) -0.002(5) 0.022(4) -0.013(6) C217 0.043(6) 0.023(7) 0.048(6) 0.001(5) 0.033(5) 0.008(6) C218 0.067(7) 0.031(8) 0.037(6) 0.005(6) 0.029(5) -0.018(7) C219 0.066(7) 0.039(8) 0.041(6) -0.026(6) 0.031(5) -0.016(7) C220 0.038(6) 0.041(8) 0.034(6) -0.017(6) 0.019(5) -0.032(6) C221 0.022(5) 0.019(6) 0.007(5) 0.006(4) -0.002(4) 0.011(5) C222 0.041(6) 0.057(9) 0.009(5) 0.012(5) 0.013(4) 0.011(6) C223 0.056(6) 0.055(9) 0.020(5) 0.007(5) 0.028(4) 0.005(7) C224 0.078(7) 0.034(8) 0.028(5) 0.012(5) 0.040(5) -0.001(7) C225 0.049(6) 0.009(6) 0.084(7) 0.005(6) 0.047(5) 0.002(6) C226 0.027(5) 0.034(7) 0.028(6) 0.019(5) 0.013(4) 0.016(6) C227 0.031(5) 0.068(8) 0.018(5) 0.010(5) 0.021(4) 0.020(6) C228 0.021(5) 0.060(9) 0.032(6) -0.002(6) 0.014(4) 0.014(6) C229 0.035(5) 0.072(9) 0.022(5) 0.007(6) 0.021(4) 0.030(6) C230 0.025(4) 0.058(6) 0.047(5) 0.016(5) 0.025(3) -0.005(5) C231 0.028(5) 0.043(8) 0.037(6) -0.006(6) 0.019(5) 0.000(6) C232 0.027(5) 0.035(7) 0.025(5) 0.003(5) 0.019(4) 0.004(5) C233 0.022(6) 0.047(8) 0.054(7) 0.011(6) 0.014(5) -0.008(6) C234 0.042(6) 0.075(10) 0.048(7) -0.014(7) 0.026(5) -0.020(7) C235 0.077(8) 0.082(9) 0.036(7) 0.011(7) 0.018(6) -0.034(7) C236 0.081(9) 0.056(10) 0.116(11) 0.025(9) 0.063(8) 0.026(9) C237 0.050(10) 0.118(15) 0.054(10) 0.009(10) 0.000(8) 0.025(10) C238 0.091(9) 0.037(9) 0.105(10) -0.030(7) 0.067(7) -0.021(8) C239 0.088(6) 0.025(7) 0.101(7) -0.004(6) 0.081(5) -0.003(6) C240 0.079(9) 0.060(11) 0.126(11) 0.021(9) 0.061(8) -0.018(9) C241 0.122(9) 0.120(11) 0.146(10) 0.043(9) 0.083(7) -0.037(9) C242 0.173(7) 0.092(12) 0.227(10) 0.072(9) 0.187(6) 0.032(9) C243 0.166(7) 0.068(11) 0.179(9) 0.032(8) 0.164(6) 0.007(9) C244 0.074(7) 0.047(9) 0.070(7) 0.010(7) 0.053(6) 0.032(7) P30 0.0292(13) 0.0353(19) 0.0200(13) -0.0052(13) 0.0186(10) -0.0017(14) P31 0.0385(14) 0.052(2) 0.0211(13) 0.0016(14) 0.0201(11) -0.0049(17) N30 0.012(4) 0.019(5) 0.013(4) -0.006(4) -0.007(3) 0.003(4) N31 0.053(5) 0.115(10) 0.020(5) 0.011(6) 0.024(4) 0.026(7) C301 0.015(5) 0.017(6) 0.051(7) 0.000(5) 0.012(5) 0.004(5) C302 0.019(6) 0.024(7) 0.013(6) -0.002(5) -0.005(5) -0.007(5) C303 0.047(5) 0.024(7) 0.024(5) 0.010(5) 0.026(4) 0.011(5) C304 0.063(6) 0.024(7) 0.054(6) 0.020(5) 0.050(4) 0.010(6) C305 0.061(7) 0.024(7) 0.057(7) -0.001(6) 0.038(5) 0.012(6) C306 0.046(6) 0.048(8) 0.027(5) -0.020(5) 0.027(4) -0.014(6) C307 0.028(4) 0.037(7) 0.018(4) 0.001(5) 0.020(3) 0.003(5) C308 0.034(5) 0.040(8) 0.022(5) -0.007(5) 0.020(4) -0.013(6) C309 0.053(6) 0.012(6) 0.029(5) -0.008(4) 0.031(4) -0.007(5) C310 0.020(4) 0.041(6) 0.030(4) 0.020(4) 0.015(3) -0.003(4) C311 0.037(5) 0.034(7) 0.024(5) 0.011(5) 0.025(4) 0.013(5) C312 0.024(5) 0.021(6) 0.021(5) 0.012(5) 0.007(4) -0.001(5) C313 0.033(5) 0.057(8) 0.019(4) 0.021(5) 0.021(4) 0.019(5) C314 0.015(4) 0.012(5) 0.008(4) 0.004(3) 0.010(3) 0.004(4) C315 0.059(6) 0.039(8) 0.027(5) -0.015(5) 0.033(4) -0.013(6) C316 0.064(7) 0.021(7) 0.020(5) -0.004(5) 0.025(5) 0.002(6) C317 0.048(4) 0.052(6) 0.045(4) 0.003(4) 0.039(3) -0.013(5) C318 0.018(5) 0.054(8) 0.049(7) 0.034(6) 0.015(5) 0.007(6) C319 0.010(5) 0.082(11) 0.050(7) 0.013(7) 0.015(5) 0.010(7) C320 0.048(6) 0.036(7) 0.022(6) 0.017(5) 0.010(5) 0.017(6) C321 0.023(5) 0.045(8) 0.027(5) 0.014(5) 0.015(4) -0.008(6) C322 0.068(7) 0.038(8) 0.028(5) -0.016(5) 0.033(5) -0.022(6) C323 0.063(8) 0.036(8) 0.029(7) 0.011(6) 0.008(6) -0.001(7) C324 0.043(6) 0.046(8) 0.067(7) 0.034(6) 0.033(5) 0.002(7) C325 0.056(7) 0.042(8) 0.033(7) -0.003(6) 0.021(5) -0.011(7) C326 0.062(7) 0.060(9) 0.024(6) -0.002(6) 0.026(5) -0.021(7) C327 0.041(4) 0.050(6) 0.026(4) 0.004(4) 0.023(3) -0.017(5) C328 0.035(5) 0.063(8) 0.047(5) -0.012(5) 0.036(4) -0.027(5) C329 0.066(7) 0.118(13) 0.059(7) -0.033(8) 0.052(5) -0.051(8) C330 0.149(7) 0.038(8) 0.125(7) -0.037(6) 0.127(5) -0.051(7) C331 0.053(6) 0.106(9) 0.038(6) 0.030(6) 0.019(5) -0.039(7) C332 0.045(6) 0.068(10) 0.027(6) 0.006(6) 0.022(5) -0.006(7) C333 0.033(4) 0.035(7) 0.040(5) -0.007(5) 0.034(4) -0.012(5) C334 0.036(5) 0.040(8) 0.048(6) -0.002(5) 0.035(4) -0.006(6) C335 0.049(6) 0.067(10) 0.075(7) -0.008(7) 0.052(5) 0.001(7) C336 0.095(7) 0.070(10) 0.027(5) 0.001(6) 0.048(5) -0.013(8) C337 0.019(5) 0.059(9) 0.043(6) 0.012(6) 0.017(5) 0.013(6) C338 0.042(5) 0.046(8) 0.032(5) 0.013(5) 0.032(4) 0.018(6) C339 0.034(5) 0.042(7) 0.011(4) -0.004(4) 0.016(4) -0.004(5) C340 0.066(7) 0.032(8) 0.030(6) 0.002(5) 0.030(5) 0.013(6) C341 0.082(9) 0.051(9) 0.019(6) -0.025(6) 0.017(6) -0.044(8) C342 0.010(5) 0.034(8) 0.046(7) 0.009(6) 0.001(5) -0.004(6) C343 0.027(5) 0.059(9) 0.032(6) -0.003(6) 0.018(4) 0.000(6) C344 0.027(5) 0.037(7) 0.027(5) -0.001(5) 0.020(4) -0.001(5) P40 0.0382(15) 0.035(2) 0.0316(15) 0.0030(14) 0.0242(12) 0.0004(15) P41 0.0580(19) 0.048(2) 0.0492(19) -0.0126(17) 0.0332(15) -0.0060(19) N40 0.030(4) 0.035(6) 0.025(4) 0.002(4) 0.016(3) 0.012(5) N41 0.023(4) 0.050(7) 0.020(4) 0.010(4) 0.011(3) -0.004(5) C401 0.030(5) 0.023(7) 0.056(6) 0.011(5) 0.036(4) 0.015(5) C402 0.028(5) 0.035(7) 0.047(6) 0.016(5) 0.032(4) 0.016(5) C403 0.088(7) 0.035(8) 0.062(7) 0.005(6) 0.060(5) -0.001(7) C404 0.044(7) 0.082(11) 0.063(8) 0.048(8) 0.029(6) 0.021(8) C405 0.062(6) 0.047(9) 0.064(7) 0.016(6) 0.052(5) 0.028(6) C406 0.033(6) 0.054(9) 0.039(6) 0.004(6) 0.020(5) -0.001(7) C407 0.008(5) 0.016(6) 0.028(6) -0.011(5) 0.002(4) -0.005(5) C408 0.012(5) 0.049(8) 0.018(5) 0.010(5) 0.003(4) -0.004(6) C409 0.007(5) 0.074(9) 0.023(6) 0.016(6) 0.006(4) 0.011(6) C410 0.025(5) 0.025(7) 0.031(5) 0.000(5) 0.020(4) 0.003(5) C411 0.029(5) 0.052(8) 0.019(5) -0.014(5) 0.014(4) -0.010(6) C412 0.031(5) 0.077(10) 0.015(5) -0.009(6) 0.016(4) -0.015(7) C413 0.038(6) 0.038(8) 0.021(6) 0.003(5) 0.011(5) -0.019(6) C414 0.034(5) 0.029(7) 0.025(5) 0.003(5) 0.026(4) 0.001(5) C415 0.060(6) 0.049(7) 0.026(5) 0.020(5) 0.028(4) -0.004(6) C416 0.064(8) 0.059(10) 0.038(7) -0.013(7) 0.019(6) -0.021(8) C417 0.078(9) 0.038(8) 0.041(8) 0.002(7) 0.021(7) -0.023(8) C418 0.091(8) 0.067(10) 0.033(6) 0.021(7) 0.037(6) -0.005(8) C419 0.110(10) 0.033(8) 0.036(7) 0.004(6) 0.039(6) -0.009(8) C420 0.038(6) 0.043(8) 0.020(6) 0.003(6) 0.008(5) 0.007(6) C421 0.157(8) 0.024(8) 0.161(9) -0.020(7) 0.143(6) -0.022(7) C422 0.061(11) 0.129(17) 0.061(11) -0.001(11) 0.003(9) 0.011(12) C423 0.088(9) 0.046(10) 0.154(13) 0.004(10) 0.074(9) 0.022(9) C424 0.104(12) 0.036(9) 0.116(13) -0.037(9) 0.040(10) -0.001(9) C425 0.102(12) 0.107(14) 0.094(11) -0.068(10) 0.046(9) -0.048(11) C426 0.139(12) 0.062(11) 0.099(10) -0.043(9) 0.070(9) 0.016(10) C427 0.081(11) 0.035(8) 0.021(7) -0.011(6) -0.011(7) 0.013(8) C428 0.080(8) 0.123(15) 0.059(8) -0.004(9) 0.051(6) 0.000(10) C429 0.114(9) 0.123(11) 0.053(7) -0.005(8) 0.048(6) 0.012(9) C430 0.060(7) 0.176(18) 0.055(8) -0.023(10) 0.043(6) -0.045(10) C431 0.027(7) 0.100(12) 0.058(8) 0.005(9) 0.019(6) -0.005(8) C432 0.091(7) 0.045(9) 0.132(10) -0.003(8) 0.087(7) -0.035(8) C433 0.052(6) 0.035(7) 0.014(5) -0.005(5) 0.012(5) -0.029(6) C434 0.046(5) 0.037(8) 0.044(6) 0.002(5) 0.036(4) 0.001(6) C435 0.049(6) 0.042(8) 0.031(5) 0.000(5) 0.029(4) -0.008(6) C436 0.050(6) 0.071(10) 0.023(6) -0.009(6) 0.021(5) -0.029(7) C437 0.028(6) 0.035(8) 0.029(6) 0.006(6) 0.004(5) 0.009(6) C438 0.045(5) 0.040(8) 0.063(6) -0.025(5) 0.048(4) -0.021(6) C439 0.030(5) 0.034(7) 0.043(5) 0.000(5) 0.031(4) 0.005(5) C440 0.052(7) 0.053(9) 0.050(7) 0.021(6) 0.031(5) 0.012(7) C441 0.097(8) 0.061(10) 0.108(10) -0.044(8) 0.074(7) -0.049(8) C442 0.089(8) 0.068(11) 0.069(8) -0.004(8) 0.053(7) -0.032(8) C443 0.083(7) 0.027(8) 0.122(9) 0.034(7) 0.079(6) 0.013(7) C444 0.073(7) 0.032(7) 0.081(7) 0.022(6) 0.052(5) 0.003(6) P50 0.0494(17) 0.065(3) 0.0586(19) -0.0194(18) 0.0382(14) -0.0054(19) P51 0.0353(16) 0.035(2) 0.0397(17) -0.0002(15) 0.0186(13) -0.0080(16) N50 0.045(5) 0.056(7) 0.045(5) -0.006(5) 0.031(4) -0.016(5) N51 0.046(5) 0.015(5) 0.021(4) 0.003(4) 0.015(4) -0.005(4) C501 0.069(7) 0.055(8) 0.047(6) -0.038(6) 0.034(5) -0.023(6) C502 0.032(6) 0.087(11) 0.069(8) -0.032(8) 0.035(5) -0.014(7) C503 0.111(11) 0.074(11) 0.014(7) -0.014(7) 0.018(7) -0.008(10) C504 0.074(8) 0.126(15) 0.054(7) -0.036(8) 0.047(6) -0.017(10) C505 0.121(7) 0.095(10) 0.046(5) -0.010(6) 0.072(5) -0.029(7) C506 0.044(6) 0.112(12) 0.091(7) -0.064(8) 0.056(5) -0.017(8) C507 0.033(7) 0.072(10) 0.019(6) 0.019(6) 0.004(5) -0.010(7) C508 0.029(6) 0.062(9) 0.020(6) 0.012(6) 0.006(5) 0.012(7) C509 0.032(6) 0.023(7) 0.034(7) 0.006(6) 0.004(5) 0.004(6) C510 0.032(6) 0.049(8) 0.018(5) 0.013(6) 0.010(5) 0.013(6) C511 0.033(5) 0.036(7) 0.032(6) 0.015(5) 0.021(4) 0.009(6) C512 0.039(6) 0.057(9) 0.029(6) 0.010(6) 0.017(5) 0.005(7) C513 0.033(7) 0.048(9) 0.028(7) 0.014(6) 0.000(6) -0.008(7) C514 0.016(4) 0.029(7) 0.039(6) 0.005(5) 0.020(4) 0.004(5) C515 0.038(6) 0.059(9) 0.024(6) -0.017(6) 0.016(5) -0.003(7) C516 0.074(7) 0.027(7) 0.026(5) 0.000(5) 0.027(5) 0.012(6) C517 0.064(9) 0.045(9) 0.090(11) -0.006(8) 0.028(8) -0.032(8) C518 0.085(8) 0.028(7) 0.077(8) 0.013(7) 0.033(6) 0.006(7) C519 0.048(7) 0.031(8) 0.074(9) 0.008(7) 0.025(7) -0.015(7) C520 0.035(6) 0.059(9) 0.027(6) 0.009(6) 0.010(5) 0.021(7) C521 0.030(5) 0.069(10) 0.051(7) -0.011(7) 0.028(5) -0.024(7) C522 0.050(7) 0.036(8) 0.046(7) -0.005(6) 0.019(6) -0.003(7) C523 0.035(5) 0.068(10) 0.076(7) -0.002(7) 0.044(5) -0.022(7) C524 0.049(7) 0.088(13) 0.127(11) -0.028(10) 0.059(7) -0.014(9) C525 0.062(6) 0.104(10) 0.077(7) -0.001(7) 0.054(5) -0.035(7) C526 0.095(9) 0.054(10) 0.096(10) -0.007(8) 0.063(8) -0.015(9) C527 0.102(8) 0.020(7) 0.042(6) 0.006(5) 0.048(6) 0.018(7) C528 0.100(10) 0.017(8) 0.070(9) -0.001(7) 0.034(8) -0.001(8) C529 0.112(8) 0.044(8) 0.050(6) -0.014(6) 0.051(5) -0.002(7) C530 0.017(7) 0.074(11) 0.056(9) -0.004(8) -0.004(7) 0.003(8) C531 0.037(7) 0.061(10) 0.036(7) -0.017(7) 0.003(6) -0.020(7) C532 0.027(7) 0.040(9) 0.102(11) -0.010(8) 0.024(7) -0.006(7) C533 0.053(6) 0.081(9) 0.033(6) -0.026(6) 0.015(5) 0.026(7) C534 0.049(8) 0.110(13) 0.055(9) -0.003(9) 0.017(7) 0.037(9) C535 0.116(8) 0.102(10) 0.062(7) 0.006(7) 0.061(6) 0.057(8) C536 0.049(7) 0.070(9) 0.132(9) -0.049(8) 0.049(6) -0.005(7) C537 0.127(10) 0.142(13) 0.091(9) -0.006(9) 0.056(7) 0.018(10) C538 0.064(7) 0.052(10) 0.126(11) -0.002(8) 0.064(7) -0.011(8) C539 0.084(7) 0.060(10) 0.101(8) -0.036(7) 0.076(6) -0.020(8) C540 0.119(9) 0.067(11) 0.183(11) -0.064(9) 0.118(8) -0.006(9) C541 0.083(9) 0.103(14) 0.181(15) -0.005(12) 0.085(9) 0.038(10) C542 0.159(10) 0.106(11) 0.114(8) -0.056(8) 0.099(7) -0.034(9) C543 0.293(14) 0.15(2) 0.296(16) 0.004(15) 0.264(11) 0.029(16) C544 0.127(9) 0.076(12) 0.101(9) -0.010(8) 0.090(7) 0.009(10) P60 0.0358(15) 0.036(2) 0.0248(14) -0.0019(14) 0.0183(12) -0.0051(15) P61 0.0282(14) 0.041(2) 0.0300(15) 0.0023(14) 0.0175(11) 0.0031(16) N60 0.029(5) 0.020(5) 0.019(5) 0.000(4) 0.001(4) -0.005(4) N61 0.017(4) 0.047(6) 0.018(4) 0.003(4) 0.005(3) -0.009(5) C601 0.026(6) 0.023(7) 0.031(6) -0.002(5) 0.009(5) -0.002(5) C602 0.037(5) 0.043(8) 0.023(5) 0.014(5) 0.022(4) -0.002(6) C603 0.043(6) 0.018(6) 0.025(5) 0.000(5) 0.019(4) -0.012(5) C604 0.036(6) 0.038(8) 0.025(6) -0.020(6) 0.006(5) 0.005(6) C605 0.036(5) 0.020(6) 0.048(6) -0.011(5) 0.021(4) -0.021(5) C606 0.041(6) 0.047(8) 0.028(6) 0.025(6) 0.021(5) 0.012(6) C607 0.029(5) 0.033(7) 0.023(5) -0.004(5) 0.021(4) -0.011(5) C608 0.019(5) 0.026(7) 0.024(5) 0.009(5) 0.014(4) 0.017(5) C609 0.030(6) 0.011(6) 0.022(6) 0.008(5) 0.006(5) -0.004(5) C610 0.013(4) 0.036(7) 0.020(5) -0.006(5) 0.011(4) 0.001(5) C611 0.043(6) 0.024(7) 0.030(5) -0.005(5) 0.025(4) -0.006(6) C612 0.035(6) 0.017(6) 0.034(6) 0.003(5) 0.020(5) 0.006(5) C613 0.039(5) 0.053(8) 0.012(5) -0.019(5) 0.018(4) -0.016(6) C614 0.046(6) 0.023(7) 0.035(6) 0.001(5) 0.022(5) -0.006(6) C615 0.039(5) 0.031(6) 0.039(5) 0.025(5) 0.030(4) 0.014(5) C616 0.028(5) 0.041(8) 0.014(5) 0.000(5) 0.014(4) -0.007(5) C617 0.024(5) 0.058(8) 0.023(5) 0.017(5) 0.016(4) 0.022(6) C618 0.004(5) 0.065(9) 0.036(6) 0.015(6) 0.004(5) -0.001(6) C619 0.029(6) 0.029(7) 0.034(7) -0.009(6) 0.005(5) -0.011(6) C620 0.025(5) 0.044(8) 0.039(6) -0.006(6) 0.019(5) -0.017(6) C621 0.031(5) 0.039(8) 0.067(7) -0.030(6) 0.031(5) -0.009(6) C622 0.078(7) 0.045(9) 0.053(7) 0.026(6) 0.049(5) 0.022(7) C623 0.084(8) 0.068(11) 0.083(8) 0.029(8) 0.061(6) 0.035(8) C624 0.041(7) 0.056(10) 0.078(9) -0.009(8) 0.029(6) 0.013(7) C625 0.040(7) 0.109(13) 0.061(8) -0.005(8) 0.026(6) 0.044(8) C626 0.049(7) 0.102(13) 0.043(7) -0.009(8) 0.024(6) 0.012(9) C627 0.031(5) 0.050(8) 0.030(5) -0.006(5) 0.019(4) 0.019(6) C628 0.027(5) 0.057(9) 0.034(6) 0.014(6) 0.020(4) 0.017(6) C629 0.074(7) 0.071(10) 0.058(7) 0.021(7) 0.052(5) 0.040(7) C630 0.074(8) 0.042(8) 0.038(7) -0.008(6) 0.028(6) 0.027(7) C631 0.028(6) 0.077(10) 0.056(8) -0.030(8) 0.013(6) 0.024(7) C632 0.024(6) 0.054(9) 0.045(7) -0.025(6) 0.014(5) -0.004(6) C633 0.017(5) 0.045(8) 0.032(6) -0.004(5) 0.013(4) -0.007(6) C634 0.064(7) 0.050(9) 0.023(5) -0.010(5) 0.030(5) -0.004(7) C635 0.044(7) 0.071(10) 0.044(7) 0.016(7) 0.018(6) 0.002(8) C636 0.042(6) 0.071(10) 0.039(6) -0.025(6) 0.026(5) -0.010(7) C637 0.074(7) 0.110(13) 0.045(7) -0.019(8) 0.045(6) -0.018(9) C638 0.052(7) 0.085(11) 0.035(6) -0.003(7) 0.029(5) -0.012(8) C639 0.016(6) 0.101(11) 0.009(6) -0.015(7) -0.003(5) 0.003(7) C640 0.105(9) 0.046(9) 0.102(9) 0.025(8) 0.067(7) -0.024(8) C641 0.020(6) 0.086(9) 0.088(8) 0.047(7) 0.015(6) 0.010(7) C642 0.039(7) 0.085(11) 0.072(8) 0.057(8) 0.025(6) 0.013(8) C643 0.014(6) 0.084(9) 0.064(7) -0.018(7) 0.012(5) 0.005(6) C644 0.071(7) 0.038(8) 0.062(7) -0.004(6) 0.048(5) -0.028(7) P400 0.063(2) 0.154(5) 0.118(3) 0.053(3) 0.060(2) 0.022(3) F40 0.084(6) 0.215(12) 0.163(8) 0.069(8) 0.076(5) 0.052(7) F41 0.072(6) 0.206(12) 0.099(7) 0.018(7) 0.036(5) 0.027(7) F42 0.090(4) 0.169(9) 0.155(6) 0.080(6) 0.097(4) 0.033(6) F43 0.076(4) 0.178(10) 0.158(6) 0.053(7) 0.089(4) 0.009(6) F44 0.048(5) 0.236(12) 0.109(6) 0.087(7) 0.038(4) 0.008(7) F45 0.092(4) 0.242(11) 0.239(8) 0.157(8) 0.128(5) 0.103(6) P500 0.107(3) 0.071(5) 0.088(3) -0.048(3) 0.094(3) -0.043(4) F50 0.058(7) 0.059(9) 0.050(7) -0.034(6) 0.034(6) 0.003(7) F51 0.263(13) 0.268(16) 0.252(13) -0.016(12) 0.190(9) 0.016(12) F52 0.076(7) 0.039(9) 0.051(7) -0.004(6) 0.045(6) -0.001(7) F53 0.164(11) 0.153(13) 0.117(10) 0.000(10) 0.087(8) 0.017(11) F54 0.230(8) 0.117(11) 0.130(7) -0.102(7) 0.169(6) -0.146(9) P50' 0.130(6) 0.109(9) 0.138(7) -0.035(6) 0.097(5) -0.021(7) F50' 0.259(17) 0.082(14) 0.175(14) 0.043(12) 0.156(12) -0.021(15) F51' 0.393(13) 0.108(17) 0.345(14) -0.070(13) 0.348(10) -0.068(15) F52' 0.159(12) 0.188(14) 0.203(12) -0.036(11) 0.109(8) 0.002(11) F53' 0.111(13) 0.193(19) 0.232(18) -0.153(15) 0.083(13) 0.003(15) F54' 0.106(19) 0.47(5) 0.058(16) 0.02(2) -0.038(15) 0.12(3) P200 0.0451(17) 0.056(3) 0.0558(19) -0.0167(18) 0.0322(14) 0.0046(19) F20 0.060(4) 0.068(5) 0.083(4) -0.027(4) 0.049(3) 0.014(4) F21 0.082(5) 0.067(5) 0.046(4) -0.008(4) 0.028(4) 0.014(4) F22 0.058(4) 0.071(6) 0.106(5) -0.033(4) 0.055(3) -0.017(4) F23 0.098(4) 0.056(5) 0.111(5) -0.026(4) 0.084(3) -0.028(4) F24 0.064(4) 0.065(5) 0.068(4) -0.001(4) 0.040(3) 0.027(4) F25 0.049(3) 0.085(6) 0.095(4) -0.023(4) 0.055(3) 0.011(4) P300 0.169(4) 0.059(3) 0.100(3) 0.000(3) 0.086(3) 0.014(3) F30 0.178(9) 0.090(8) 0.223(11) -0.028(8) 0.114(8) -0.011(8) F31 0.635(17) 0.080(8) 0.132(7) 0.031(6) 0.240(8) 0.113(10) F32 0.205(5) 0.036(5) 0.129(4) -0.014(4) 0.144(4) -0.015(5) F33 0.091(4) 0.054(5) 0.032(3) 0.009(3) 0.035(3) -0.001(4) F34 0.160(10) 0.084(7) 0.119(8) -0.069(6) 0.005(8) -0.001(7) F35 0.342(7) 0.038(5) 0.202(5) 0.035(4) 0.236(5) 0.066(6) P100 0.017(3) 0.144(8) 0.027(3) -0.024(4) 0.015(2) -0.007(4) F10 0.111(8) 0.146(12) 0.074(7) 0.008(8) 0.072(6) 0.004(9) F12 0.019(6) 0.070(10) 0.013(6) -0.025(6) 0.000(5) -0.002(7) F13 0.020(4) 0.039(5) 0.018(4) 0.008(4) 0.015(3) -0.004(4) F14 0.036(6) 0.144(11) 0.067(7) -0.037(8) 0.040(5) -0.022(7) F15 0.028(6) 0.112(12) 0.015(6) 0.005(7) 0.015(4) -0.006(8) P10' 0.055(4) 0.139(8) 0.023(3) -0.006(4) 0.024(3) -0.010(5) F12' 0.016(3) 0.033(4) 0.023(3) -0.006(3) 0.009(2) 0.014(3) F13' 0.024(3) 0.047(4) 0.026(3) 0.004(3) 0.018(2) -0.010(3) F14' 0.023(3) 0.035(4) 0.031(3) 0.000(3) 0.023(2) 0.000(3) F15' 0.021(4) 0.037(5) 0.022(4) 0.001(4) 0.019(3) 0.001(4) C900 0.090(13) 0.114(15) 0.119(13) -0.004(12) 0.063(9) -0.005(12) C901 0.137(19) 0.10(2) 0.076(16) 0.072(15) 0.075(14) 0.101(18) C902 0.076(11) 0.108(15) 0.072(11) 0.016(11) 0.050(8) 0.031(11) C903 0.074(11) 0.059(13) 0.035(9) -0.012(9) 0.037(7) 0.001(10) C904 0.071(10) 0.070(13) 0.049(9) -0.022(9) 0.047(7) -0.009(10) O2 0.066(14) 0.33(4) 0.048(13) -0.064(18) 0.014(11) -0.08(2) O4 0.115(15) 0.10(2) 0.24(2) -0.003(18) 0.114(15) -0.006(15) _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 N10 2.192(8) . ? Cu1 P10 2.246(4) . ? Cu1 N61 2.269(9) . ? Cu1 P61 2.273(4) . ? Cu2 N20 2.204(9) . ? Cu2 N11 2.212(10) . ? Cu2 P11 2.225(3) . ? Cu2 P20 2.254(4) . ? Cu3 N30 2.175(9) . ? Cu3 N21 2.212(8) . ? Cu3 P21 2.263(3) . ? Cu3 P30 2.270(3) . ? Cu4 N40 2.176(9) . ? Cu4 P40 2.255(4) . ? Cu4 P31 2.263(4) . ? Cu4 C314 2.283(9) . ? Cu5 N41 2.176(10) . ? Cu5 N50 2.194(10) . ? Cu5 P41 2.228(4) . ? Cu5 P50 2.240(4) . ? Cu6 N60 2.166(9) . ? Cu6 N51 2.182(8) . ? Cu6 P51 2.245(4) . ? Cu6 P60 2.278(4) . ? P10 C101 1.868(12) . ? P10 C139 1.870(12) . ? P10 C133 1.877(13) . ? N10 C107 1.305(12) . ? N10 C102 1.498(15) . ? P11 C127 1.858(13) . ? P11 C116 1.863(12) . ? P11 C121 1.948(13) . ? N11 C114 1.315(14) . ? N11 C115 1.500(15) . ? C101 C106 1.377(17) . ? C101 C102 1.423(14) . ? C102 C103 1.337(14) . ? C103 C104 1.426(17) . ? C103 H10A 0.9500 . ? C104 C105 1.286(15) . ? C104 H10B 0.9500 . ? C105 C106 1.293(16) . ? C105 H10C 0.9500 . ? C106 H10D 0.9500 . ? C107 C108 1.404(15) . ? C107 H10E 0.9500 . ? C108 C109 1.379(15) . ? C108 C113 1.409(17) . ? C109 C110 1.359(15) . ? C109 H10F 0.9500 . ? C110 C111 1.378(17) . ? C110 C114 1.468(14) . ? C111 C112 1.413(17) . ? C111 H11A 0.9500 . ? C112 C113 1.366(17) . ? C112 H11B 0.9500 . ? C113 H11C 0.9500 . ? C114 H11D 0.9500 . ? C115 C120 1.355(17) . ? C115 C116 1.377(15) . ? C116 C117 1.311(16) . ? C117 C118 1.311(18) . ? C117 H11E 0.9500 . ? C118 C119 1.347(17) . ? C118 H11F 0.9500 . ? C119 C120 1.309(17) . ? C119 H11G 0.9500 . ? C120 H12A 0.9500 . ? C121 C126 1.39(2) . ? C121 C122 1.44(2) . ? C122 C123 1.469(19) . ? C122 H12B 0.9500 . ? C123 C124 1.29(2) . ? C123 H12C 0.9500 . ? C124 C125 1.24(2) . ? C124 H12D 0.9500 . ? C125 C126 1.52(2) . ? C125 H12E 0.9500 . ? C126 H12F 0.9500 . ? C127 C128 1.403(15) . ? C127 C132 1.469(15) . ? C128 C129 1.406(18) . ? C128 H12G 0.9500 . ? C129 C130 1.429(17) . ? C129 H12H 0.9500 . ? C130 C131 1.396(16) . ? C130 H13A 0.9500 . ? C131 C132 1.462(18) . ? C131 H13B 0.9500 . ? C132 H13C 0.9500 . ? C133 C134 1.37(2) . ? C133 C138 1.50(2) . ? C134 C135 1.41(2) . ? C134 H13D 0.9500 . ? C135 C136 1.35(3) . ? C135 H13E 0.9500 . ? C136 C137 1.61(2) . ? C136 H13F 0.9500 . ? C137 C138 1.416(18) . ? C137 H13G 0.9500 . ? C138 H13H 0.9500 . ? C139 C140 1.392(14) . ? C139 C144 1.484(18) . ? C140 C141 1.396(18) . ? C140 H14A 0.9500 . ? C141 C142 1.33(2) . ? C141 H14B 0.9500 . ? C142 C143 1.298(17) . ? C142 H14C 0.9500 . ? C143 C144 1.39(2) . ? C143 H14D 0.9500 . ? C144 H14E 0.9500 . ? P20 C201 1.835(13) . ? P20 C233 1.892(11) . ? P20 C239 1.913(14) . ? P21 C221 1.858(9) . ? P21 C216 1.885(11) . ? P21 C227 1.901(13) . ? N20 C207 1.267(14) . ? N20 C202 1.498(16) . ? N21 C214 1.287(14) . ? N21 C215 1.520(14) . ? C201 C206 1.416(19) . ? C201 C202 1.483(16) . ? C202 C203 1.377(16) . ? C203 C204 1.361(18) . ? C203 H20A 0.9500 . ? C204 C205 1.323(16) . ? C204 H20B 0.9500 . ? C205 C206 1.356(17) . ? C205 H20C 0.9500 . ? C206 H20D 0.9500 . ? C207 C208 1.443(17) . ? C207 H20E 0.9500 . ? C208 C209 1.371(14) . ? C208 C213 1.404(15) . ? C209 C210 1.332(16) . ? C209 H20F 0.9500 . ? C210 C211 1.410(15) . ? C210 C214 1.424(15) . ? C211 C212 1.394(15) . ? C211 H21A 0.9500 . ? C212 C213 1.358(17) . ? C212 H21B 0.9500 . ? C213 H21C 0.9500 . ? C214 H21D 0.9500 . ? C215 C220 1.358(15) . ? C215 C216 1.445(14) . ? C216 C217 1.412(15) . ? C217 C218 1.332(14) . ? C217 H21E 0.9500 . ? C218 C219 1.376(16) . ? C218 H21F 0.9500 . ? C219 C220 1.354(16) . ? C219 H21G 0.9500 . ? C220 H22A 0.9500 . ? C221 C226 1.315(14) . ? C221 C222 1.414(17) . ? C222 C223 1.279(13) . ? C222 H22B 0.9500 . ? C223 C224 1.391(15) . ? C223 H22C 0.9500 . ? C224 C225 1.357(18) . ? C224 H22D 0.9500 . ? C225 C226 1.455(15) . ? C225 H22E 0.9500 . ? C226 H22F 0.9500 . ? C227 C232 1.383(15) . ? C227 C228 1.397(16) . ? C228 C229 1.385(17) . ? C228 H22G 0.9500 . ? C229 C230 1.355(16) . ? C229 H22H 0.9500 . ? C230 C231 1.356(17) . ? C230 H23A 0.9500 . ? C231 C232 1.290(16) . ? C231 H23B 0.9500 . ? C232 H23C 0.9500 . ? C233 C234 1.392(18) . ? C233 C238 1.440(19) . ? C234 C235 1.413(16) . ? C234 H23D 0.9500 . ? C235 C236 1.35(2) . ? C235 H23E 0.9500 . ? C236 C237 1.26(2) . ? C236 H23F 0.9500 . ? C237 C238 1.411(18) . ? C237 H23G 0.9500 . ? C238 H23H 0.9500 . ? C239 C244 1.413(16) . ? C239 C240 1.416(16) . ? C240 C241 1.34(2) . ? C240 H24A 0.9500 . ? C241 C242 1.44(2) . ? C241 H24B 0.9500 . ? C242 C243 1.413(19) . ? C242 H24C 0.9500 . ? C243 C244 1.349(19) . ? C243 H24D 0.9500 . ? C244 H24E 0.9500 . ? P30 C301 1.841(11) . ? P30 C333 1.851(12) . ? P30 C339 1.904(10) . ? P31 C321 1.863(12) . ? P31 C327 1.874(12) . ? P31 C316 1.875(11) . ? N30 C307 1.278(14) . ? N30 C302 1.444(15) . ? N31 C314 1.281(15) . ? N31 C310 1.514(16) . ? C301 C302 1.415(17) . ? C301 C306 1.439(16) . ? C302 C303 1.329(13) . ? C303 C304 1.427(16) . ? C303 H30A 0.9500 . ? C304 C305 1.333(17) . ? C304 H30B 0.9500 . ? C305 C306 1.401(15) . ? C305 H30C 0.9500 . ? C306 H30D 0.9500 . ? C307 C308 1.385(16) . ? C307 H30E 0.9500 . ? C308 C309 1.326(16) . ? C308 C313 1.425(15) . ? C309 C310 1.384(16) . ? C309 H30F 0.9500 . ? C310 C311 1.402(15) . ? C311 C312 1.372(16) . ? C311 H31A 0.9500 . ? C312 C313 1.389(16) . ? C312 H31B 0.9500 . ? C313 H31C 0.9500 . ? C314 C315 1.448(15) . ? C315 C320 1.374(14) . ? C315 C316 1.439(16) . ? C316 C317 1.394(16) . ? C317 C318 1.239(14) . ? C317 H31D 0.9500 . ? C318 C319 1.299(17) . ? C318 H31E 0.9500 . ? C319 C320 1.335(17) . ? C319 H31F 0.9500 . ? C320 H32A 0.9500 . ? C321 C322 1.381(16) . ? C321 C326 1.447(18) . ? C322 C323 1.323(17) . ? C322 H32B 0.9500 . ? C323 C324 1.48(2) . ? C323 H32C 0.9500 . ? C324 C325 1.334(17) . ? C324 H32D 0.9500 . ? C325 C326 1.367(17) . ? C325 H32E 0.9500 . ? C326 H32F 0.9500 . ? C327 C328 1.434(17) . ? C327 C332 1.435(14) . ? C328 C329 1.353(17) . ? C328 H32G 0.9500 . ? C329 C330 1.403(16) . ? C329 H32H 0.9500 . ? C330 C331 1.41(2) . ? C330 H33A 0.9500 . ? C331 C332 1.453(18) . ? C331 H33B 0.9500 . ? C332 H33C 0.9500 . ? C333 C334 1.396(14) . ? C333 C338 1.400(13) . ? C334 C335 1.358(18) . ? C334 H33D 0.9500 . ? C335 C336 1.471(15) . ? C335 H33E 0.9500 . ? C336 C337 1.344(16) . ? C336 H33F 0.9500 . ? C337 C338 1.322(17) . ? C337 H33G 0.9500 . ? C338 H33H 0.9500 . ? C339 C344 1.369(14) . ? C339 C340 1.417(15) . ? C340 C341 1.410(16) . ? C340 H34A 0.9500 . ? C341 C342 1.291(17) . ? C341 H34B 0.9500 . ? C342 C343 1.322(16) . ? C342 H34C 0.9500 . ? C343 C344 1.366(13) . ? C343 H34D 0.9500 . ? C344 H34E 0.9500 . ? P40 C401 1.809(11) . ? P40 C439 1.820(12) . ? P40 C433 1.854(11) . ? P41 C415 1.848(13) . ? P41 C427 1.914(13) . ? P41 C421 1.947(14) . ? N40 C407 1.246(12) . ? N40 C402 1.391(15) . ? N41 C414 1.233(13) . ? N41 C420 1.412(15) . ? C401 C402 1.406(13) . ? C401 C406 1.423(17) . ? C402 C403 1.307(15) . ? C403 C404 1.47(2) . ? C403 H40A 0.9500 . ? C404 C405 1.437(16) . ? C404 H40B 0.9500 . ? C405 C406 1.324(16) . ? C405 H40C 0.9500 . ? C406 H40D 0.9500 . ? C407 C408 1.471(16) . ? C407 H40E 0.9500 . ? C408 C409 1.401(16) . ? C408 C413 1.403(18) . ? C409 C410 1.416(16) . ? C409 H40F 0.9500 . ? C410 C414 1.416(15) . ? C410 C411 1.425(17) . ? C411 C412 1.403(16) . ? C411 H41A 0.9500 . ? C412 C413 1.402(17) . ? C412 H41B 0.9500 . ? C413 H41C 0.9500 . ? C414 H41D 0.9500 . ? C415 C420 1.425(16) . ? C415 C416 1.455(18) . ? C416 C417 1.29(2) . ? C416 H41E 0.9500 . ? C417 C418 1.361(17) . ? C417 H41F 0.9500 . ? C418 C419 1.430(19) . ? C418 H41G 0.9500 . ? C419 C420 1.332(18) . ? C419 H41H 0.9500 . ? C421 C422 1.372(18) . ? C421 C426 1.468(18) . ? C422 C423 1.26(2) . ? C422 H42A 0.9500 . ? C423 C424 1.33(2) . ? C423 H42B 0.9500 . ? C424 C425 1.45(2) . ? C424 H42C 0.9500 . ? C425 C426 1.31(2) . ? C425 H42D 0.9500 . ? C426 H42E 0.9500 . ? C427 C432 1.40(2) . ? C427 C428 1.48(2) . ? C428 C429 1.512(19) . ? C428 H42F 0.9500 . ? C429 C430 1.31(2) . ? C429 H42G 0.9500 . ? C430 C431 1.29(2) . ? C430 H43A 0.9500 . ? C431 C432 1.328(16) . ? C431 H43B 0.9500 . ? C432 H43C 0.9500 . ? C433 C434 1.437(18) . ? C433 C438 1.449(16) . ? C434 C435 1.369(14) . ? C434 H43D 0.9500 . ? C435 C436 1.422(17) . ? C435 H43E 0.9500 . ? C436 C437 1.385(19) . ? C436 H43F 0.9500 . ? C437 C438 1.331(15) . ? C437 H43G 0.9500 . ? C438 H43H 0.9500 . ? C439 C440 1.456(14) . ? C439 C444 1.459(16) . ? C440 C441 1.403(18) . ? C440 H44A 0.9500 . ? C441 C442 1.354(19) . ? C441 H44B 0.9500 . ? C442 C443 1.388(17) . ? C442 H44C 0.9500 . ? C443 C444 1.427(17) . ? C443 H44D 0.9500 . ? C444 H44E 0.9500 . ? P50 C539 1.792(15) . ? P50 C533 1.860(12) . ? P50 C501 1.884(14) . ? P51 C516 1.862(12) . ? P51 C521 1.889(14) . ? P51 C527 1.903(11) . ? N50 C507 1.271(16) . ? N50 C502 1.461(18) . ? N51 C514 1.211(14) . ? N51 C515 1.476(15) . ? C501 C506 1.46(2) . ? C501 C502 1.479(17) . ? C502 C503 1.40(2) . ? C503 C504 1.35(2) . ? C503 H50A 0.9500 . ? C504 C505 1.283(19) . ? C504 H50B 0.9500 . ? C505 C506 1.443(19) . ? C505 H50C 0.9500 . ? C506 H50D 0.9500 . ? C507 C508 1.473(19) . ? C507 H50E 0.9500 . ? C508 C509 1.402(17) . ? C508 C513 1.403(18) . ? C509 C510 1.386(18) . ? C509 H50F 0.9500 . ? C510 C514 1.378(16) . ? C510 C511 1.406(16) . ? C511 C512 1.404(17) . ? C511 H51A 0.9500 . ? C512 C513 1.341(19) . ? C512 H51B 0.9500 . ? C513 H51C 0.9500 . ? C514 H51D 0.9500 . ? C515 C520 1.378(16) . ? C515 C516 1.461(15) . ? C516 C517 1.441(18) . ? C517 C518 1.366(17) . ? C517 H51E 0.9500 . ? C518 C519 1.395(17) . ? C518 H51F 0.9500 . ? C519 C520 1.342(17) . ? C519 H51G 0.9500 . ? C520 H52A 0.9500 . ? C521 C522 1.353(18) . ? C521 C526 1.48(2) . ? C522 C523 1.328(19) . ? C522 H52B 0.9500 . ? C523 C524 1.30(2) . ? C523 H52C 0.9500 . ? C524 C525 1.37(2) . ? C524 H52D 0.9500 . ? C525 C526 1.32(2) . ? C525 H52E 0.9500 . ? C526 H52F 0.9500 . ? C527 C532 1.340(17) . ? C527 C528 1.44(2) . ? C528 C529 1.530(18) . ? C528 H52G 0.9500 . ? C529 C530 1.302(18) . ? C529 H52H 0.9500 . ? C530 C531 1.35(2) . ? C530 H53A 0.9500 . ? C531 C532 1.365(19) . ? C531 H53B 0.9500 . ? C532 H53C 0.9500 . ? C533 C538 1.45(2) . ? C533 C534 1.49(2) . ? C534 C535 1.512(18) . ? C534 H53D 0.9500 . ? C535 C536 1.50(2) . ? C535 H53E 0.9500 . ? C536 C537 1.39(2) . ? C536 H53F 0.9500 . ? C537 C538 1.429(13) . ? C537 H53G 0.9500 . ? C538 H53H 0.9500 . ? C539 C540 1.342(18) . ? C539 C544 1.463(18) . ? C540 C541 1.48(2) . ? C540 H54A 0.9500 . ? C541 C542 1.55(2) . ? C541 H54B 0.9500 . ? C542 C543 1.50(2) . ? C542 H54C 0.9500 . ? C543 C544 1.42(3) . ? C543 H54D 0.9500 . ? C544 H54E 0.9500 . ? P60 C633 1.811(13) . ? P60 C639 1.909(11) . ? P60 C601 1.917(11) . ? P61 C616 1.844(10) . ? P61 C627 1.862(11) . ? P61 C621 1.884(12) . ? N60 C607 1.241(15) . ? N60 C602 1.468(15) . ? N61 C614 1.271(14) . ? N61 C615 1.489(15) . ? C601 C606 1.359(17) . ? C601 C602 1.450(17) . ? C602 C603 1.286(14) . ? C603 C604 1.344(17) . ? C603 H60A 0.9500 . ? C604 C605 1.361(17) . ? C604 H60B 0.9500 . ? C605 C606 1.326(15) . ? C605 H60C 0.9500 . ? C606 H60D 0.9500 . ? C607 C608 1.428(16) . ? C607 H60E 0.9500 . ? C608 C609 1.294(16) . ? C608 C613 1.382(15) . ? C609 C610 1.472(16) . ? C609 H60F 0.9500 . ? C610 C611 1.364(15) . ? C610 C614 1.483(17) . ? C611 C612 1.337(16) . ? C611 H61A 0.9500 . ? C612 C613 1.405(16) . ? C612 H61B 0.9500 . ? C613 H61C 0.9500 . ? C614 H61D 0.9500 . ? C615 C620 1.323(14) . ? C615 C616 1.422(16) . ? C616 C617 1.392(15) . ? C617 C618 1.371(15) . ? C617 H61E 0.9500 . ? C618 C619 1.339(17) . ? C618 H61F 0.9500 . ? C619 C620 1.354(18) . ? C619 H61G 0.9500 . ? C620 H62A 0.9500 . ? C621 C622 1.341(16) . ? C621 C626 1.394(19) . ? C622 C623 1.331(18) . ? C622 H62B 0.9500 . ? C623 C624 1.34(2) . ? C623 H62C 0.9500 . ? C624 C625 1.31(2) . ? C624 H62D 0.9500 . ? C625 C626 1.37(2) . ? C625 H62E 0.9500 . ? C626 H62F 0.9500 . ? C627 C632 1.369(14) . ? C627 C628 1.408(17) . ? C628 C629 1.378(15) . ? C628 H62G 0.9500 . ? C629 C630 1.375(16) . ? C629 H62H 0.9500 . ? C630 C631 1.34(2) . ? C630 H63A 0.9500 . ? C631 C632 1.427(17) . ? C631 H63B 0.9500 . ? C632 H63C 0.9500 . ? C633 C634 1.321(15) . ? C633 C638 1.412(15) . ? C634 C635 1.413(19) . ? C634 H63D 0.9500 . ? C635 C636 1.389(16) . ? C635 H63E 0.9500 . ? C636 C637 1.378(17) . ? C636 H63F 0.9500 . ? C637 C638 1.41(2) . ? C637 H63G 0.9500 . ? C638 H63H 0.9500 . ? C639 C644 1.460(17) . ? C639 C640 1.466(19) . ? C640 C641 1.305(17) . ? C640 H64A 0.9500 . ? C641 C642 1.321(18) . ? C641 H64B 0.9500 . ? C642 C643 1.375(19) . ? C642 H64C 0.9500 . ? C643 C644 1.336(15) . ? C643 H64D 0.9500 . ? C644 H64E 0.9500 . ? P400 F41 1.660(10) . ? P400 F45 1.661(13) . ? P400 F42 1.675(11) . ? P400 F44 1.691(12) . ? P400 F40 1.699(13) . ? P400 F43 1.754(10) . ? P500 F54 1.472(17) . ? P500 F51 1.584(16) . ? P500 F52 1.587(14) . ? P500 F50 1.595(16) . ? P500 F53 1.649(18) . ? P500 F55 1.97(2) . ? P50' F54' 1.34(2) . ? P50' F50' 1.43(2) . ? P50' F51' 1.56(2) . ? P50' F52' 1.60(2) . ? P50' F53' 1.66(2) . ? P50' F55' 1.78(3) . ? P200 F20 1.593(8) . ? P200 F25 1.600(8) . ? P200 F21 1.603(8) . ? P200 F22 1.644(9) . ? P200 F24 1.645(8) . ? P200 F23 1.647(8) . ? P300 F33 1.595(8) . ? P300 F31 1.644(11) . ? P300 F30 1.661(15) . ? P300 F34 1.671(12) . ? P300 F32 1.715(9) . ? P300 F35 1.745(12) . ? P100 F12 1.516(12) . ? P100 F14 1.521(17) . ? P100 F15 1.527(13) . ? P100 F13 1.542(13) . ? P100 F10 1.74(2) . ? P10' F14' 1.487(12) . ? P10' F15' 1.548(11) . ? P10' F12' 1.604(15) . ? P10' F13' 1.679(15) . ? P10' F10' 1.71(3) . ? P10' F11' 2.23(3) . ? C900 C901 1.32(4) . ? C900 H90J 0.9800 . ? C900 H90K 0.9800 . ? C900 H90L 0.9800 . ? C901 C902 1.57(4) . ? C901 H90A 0.9900 . ? C901 H90B 0.9900 . ? C902 C903 1.48(4) . ? C902 H90C 0.9900 . ? C902 H90D 0.9900 . ? C903 C904 1.37(3) . ? C903 H90E 0.9900 . ? C903 H90F 0.9900 . ? C904 H90G 0.9800 . ? C904 H90H 0.9800 . ? C904 H90I 0.9800 . ? C910 C911 1.520(15) . ? C910 H91J 0.9800 . ? C910 H91K 0.9800 . ? C910 H91L 0.9800 . ? C911 C912 1.537(17) . ? C911 H91A 0.9900 . ? C911 H91B 0.9900 . ? C912 C913 1.540(16) . ? C912 H91C 0.9900 . ? C912 H91D 0.9900 . ? C913 C914 1.558(18) . ? C913 H91E 0.9900 . ? C913 H91F 0.9900 . ? C914 H91G 0.9800 . ? C914 H91H 0.9800 . ? C914 H91I 0.9800 . ? 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 N10 Cu1 P10 86.2(2) . . ? N10 Cu1 N61 114.0(3) . . ? P10 Cu1 N61 115.4(2) . . ? N10 Cu1 P61 132.4(2) . . ? P10 Cu1 P61 126.76(14) . . ? N61 Cu1 P61 84.4(3) . . ? N20 Cu2 N11 117.1(4) . . ? N20 Cu2 P11 122.5(2) . . ? N11 Cu2 P11 85.3(3) . . ? N20 Cu2 P20 88.0(3) . . ? N11 Cu2 P20 126.8(2) . . ? P11 Cu2 P20 121.18(14) . . ? N30 Cu3 N21 117.1(3) . . ? N30 Cu3 P21 129.0(3) . . ? N21 Cu3 P21 88.2(3) . . ? N30 Cu3 P30 84.6(3) . . ? N21 Cu3 P30 120.9(3) . . ? P21 Cu3 P30 121.06(11) . . ? N40 Cu4 P40 86.1(3) . . ? N40 Cu4 P31 138.3(2) . . ? P40 Cu4 P31 126.31(14) . . ? N40 Cu4 C314 113.0(3) . . ? P40 Cu4 C314 111.4(2) . . ? P31 Cu4 C314 81.6(3) . . ? N41 Cu5 N50 115.2(4) . . ? N41 Cu5 P41 87.6(3) . . ? N50 Cu5 P41 123.6(2) . . ? N41 Cu5 P50 125.7(2) . . ? N50 Cu5 P50 87.9(3) . . ? P41 Cu5 P50 120.75(16) . . ? N60 Cu6 N51 115.4(3) . . ? N60 Cu6 P51 130.5(3) . . ? N51 Cu6 P51 88.9(3) . . ? N60 Cu6 P60 85.3(3) . . ? N51 Cu6 P60 121.6(3) . . ? P51 Cu6 P60 119.18(12) . . ? C101 P10 C139 101.1(5) . . ? C101 P10 C133 102.5(6) . . ? C139 P10 C133 105.1(5) . . ? C101 P10 Cu1 101.4(4) . . ? C139 P10 Cu1 124.9(4) . . ? C133 P10 Cu1 117.9(4) . . ? C107 N10 C102 117.3(10) . . ? C107 N10 Cu1 128.3(8) . . ? C102 N10 Cu1 112.4(6) . . ? C127 P11 C116 102.3(5) . . ? C127 P11 C121 109.7(5) . . ? C116 P11 C121 101.3(6) . . ? C127 P11 Cu2 116.7(4) . . ? C116 P11 Cu2 101.1(3) . . ? C121 P11 Cu2 121.9(4) . . ? C114 N11 C115 117.8(10) . . ? C114 N11 Cu2 128.6(8) . . ? C115 N11 Cu2 112.2(7) . . ? C106 C101 C102 120.7(10) . . ? C106 C101 P10 123.3(8) . . ? C102 C101 P10 115.9(10) . . ? C103 C102 C101 116.9(11) . . ? C103 C102 N10 122.4(9) . . ? C101 C102 N10 120.7(10) . . ? C102 C103 C104 117.7(9) . . ? C102 C103 H10A 121.2 . . ? C104 C103 H10A 121.2 . . ? C105 C104 C103 123.8(12) . . ? C105 C104 H10B 118.1 . . ? C103 C104 H10B 118.1 . . ? C104 C105 C106 120.0(14) . . ? C104 C105 H10C 120.0 . . ? C106 C105 H10C 120.0 . . ? C105 C106 C101 120.6(11) . . ? C105 C106 H10D 119.7 . . ? C101 C106 H10D 119.7 . . ? N10 C107 C108 124.9(11) . . ? N10 C107 H10E 117.6 . . ? C108 C107 H10E 117.6 . . ? C109 C108 C107 119.3(11) . . ? C109 C108 C113 121.9(11) . . ? C107 C108 C113 118.7(10) . . ? C110 C109 C108 119.7(12) . . ? C110 C109 H10F 120.1 . . ? C108 C109 H10F 120.1 . . ? C109 C110 C111 117.9(10) . . ? C109 C110 C114 118.7(11) . . ? C111 C110 C114 123.2(11) . . ? C110 C111 C112 124.4(12) . . ? C110 C111 H11A 117.8 . . ? C112 C111 H11A 117.8 . . ? C113 C112 C111 116.3(12) . . ? C113 C112 H11B 121.9 . . ? C111 C112 H11B 121.9 . . ? C112 C113 C108 119.6(11) . . ? C112 C113 H11C 120.2 . . ? C108 C113 H11C 120.2 . . ? N11 C114 C110 125.4(11) . . ? N11 C114 H11D 117.3 . . ? C110 C114 H11D 117.3 . . ? C120 C115 C116 120.4(11) . . ? C120 C115 N11 119.6(10) . . ? C116 C115 N11 119.9(12) . . ? C117 C116 C115 119.5(12) . . ? C117 C116 P11 122.8(9) . . ? C115 C116 P11 117.6(9) . . ? C116 C117 C118 118.3(12) . . ? C116 C117 H11E 120.9 . . ? C118 C117 H11E 120.9 . . ? C117 C118 C119 124.2(13) . . ? C117 C118 H11F 117.9 . . ? C119 C118 H11F 117.9 . . ? C120 C119 C118 118.5(14) . . ? C120 C119 H11G 120.8 . . ? C118 C119 H11G 120.8 . . ? C119 C120 C115 119.1(12) . . ? C119 C120 H12A 120.4 . . ? C115 C120 H12A 120.4 . . ? C126 C121 C122 126.5(13) . . ? C126 C121 P11 120.0(11) . . ? C122 C121 P11 113.5(11) . . ? C121 C122 C123 115.2(15) . . ? C121 C122 H12B 122.4 . . ? C123 C122 H12B 122.4 . . ? C124 C123 C122 113.1(15) . . ? C124 C123 H12C 123.5 . . ? C122 C123 H12C 123.5 . . ? C125 C124 C123 136.8(16) . . ? C125 C124 H12D 111.6 . . ? C123 C124 H12D 111.6 . . ? C124 C125 C126 116.3(18) . . ? C124 C125 H12E 121.8 . . ? C126 C125 H12E 121.8 . . ? C121 C126 C125 111.6(16) . . ? C121 C126 H12F 124.2 . . ? C125 C126 H12F 124.2 . . ? C128 C127 C132 124.2(12) . . ? C128 C127 P11 120.0(9) . . ? C132 C127 P11 115.6(9) . . ? C127 C128 C129 117.1(11) . . ? C127 C128 H12G 121.5 . . ? C129 C128 H12G 121.5 . . ? C128 C129 C130 122.8(11) . . ? C128 C129 H12H 118.6 . . ? C130 C129 H12H 118.6 . . ? C131 C130 C129 119.1(12) . . ? C131 C130 H13A 120.5 . . ? C129 C130 H13A 120.5 . . ? C130 C131 C132 122.1(11) . . ? C130 C131 H13B 118.9 . . ? C132 C131 H13B 118.9 . . ? C131 C132 C127 114.6(10) . . ? C131 C132 H13C 122.7 . . ? C127 C132 H13C 122.7 . . ? C134 C133 C138 128.9(11) . . ? C134 C133 P10 125.1(10) . . ? C138 C133 P10 106.0(11) . . ? C133 C134 C135 123.4(14) . . ? C133 C134 H13D 118.3 . . ? C135 C134 H13D 118.3 . . ? C136 C135 C134 106.5(19) . . ? C136 C135 H13E 126.7 . . ? C134 C135 H13E 126.7 . . ? C135 C136 C137 138.1(14) . . ? C135 C136 H13F 111.0 . . ? C137 C136 H13F 111.0 . . ? C138 C137 C136 108.1(13) . . ? C138 C137 H13G 125.9 . . ? C136 C137 H13G 125.9 . . ? C137 C138 C133 114.8(15) . . ? C137 C138 H13H 122.6 . . ? C133 C138 H13H 122.6 . . ? C140 C139 C144 116.5(11) . . ? C140 C139 P10 122.5(10) . . ? C144 C139 P10 120.9(8) . . ? C139 C140 C141 117.8(12) . . ? C139 C140 H14A 121.1 . . ? C141 C140 H14A 121.1 . . ? C142 C141 C140 121.4(13) . . ? C142 C141 H14B 119.3 . . ? C140 C141 H14B 119.3 . . ? C143 C142 C141 126.2(15) . . ? C143 C142 H14C 116.9 . . ? C141 C142 H14C 116.9 . . ? C142 C143 C144 116.2(14) . . ? C142 C143 H14D 121.9 . . ? C144 C143 H14D 121.9 . . ? C143 C144 C139 121.8(11) . . ? C143 C144 H14E 119.1 . . ? C139 C144 H14E 119.1 . . ? C201 P20 C233 106.7(6) . . ? C201 P20 C239 101.0(6) . . ? C233 P20 C239 103.1(5) . . ? C201 P20 Cu2 99.3(4) . . ? C233 P20 Cu2 120.5(5) . . ? C239 P20 Cu2 123.2(4) . . ? C221 P21 C216 101.3(5) . . ? C221 P21 C227 102.4(5) . . ? C216 P21 C227 109.7(5) . . ? C221 P21 Cu3 115.8(4) . . ? C216 P21 Cu3 99.8(4) . . ? C227 P21 Cu3 125.3(4) . . ? C207 N20 C202 118.1(10) . . ? C207 N20 Cu2 130.1(9) . . ? C202 N20 Cu2 109.5(7) . . ? C214 N21 C215 116.2(10) . . ? C214 N21 Cu3 125.7(8) . . ? C215 N21 Cu3 113.1(7) . . ? C206 C201 C202 113.0(11) . . ? C206 C201 P20 128.8(10) . . ? C202 C201 P20 117.7(10) . . ? C203 C202 C201 119.0(12) . . ? C203 C202 N20 121.3(10) . . ? C201 C202 N20 119.7(10) . . ? C204 C203 C202 120.9(11) . . ? C204 C203 H20A 119.6 . . ? C202 C203 H20A 119.6 . . ? C205 C204 C203 123.5(12) . . ? C205 C204 H20B 118.2 . . ? C203 C204 H20B 118.2 . . ? C204 C205 C206 117.7(14) . . ? C204 C205 H20C 121.1 . . ? C206 C205 H20C 121.1 . . ? C205 C206 C201 125.7(12) . . ? C205 C206 H20D 117.2 . . ? C201 C206 H20D 117.2 . . ? N20 C207 C208 124.8(11) . . ? N20 C207 H20E 117.6 . . ? C208 C207 H20E 117.6 . . ? C209 C208 C213 120.5(11) . . ? C209 C208 C207 124.2(11) . . ? C213 C208 C207 115.3(10) . . ? C210 C209 C208 119.7(10) . . ? C210 C209 H20F 120.1 . . ? C208 C209 H20F 120.1 . . ? C209 C210 C211 120.4(10) . . ? C209 C210 C214 114.5(10) . . ? C211 C210 C214 125.0(12) . . ? C212 C211 C210 120.9(12) . . ? C212 C211 H21A 119.6 . . ? C210 C211 H21A 119.6 . . ? C213 C212 C211 117.6(11) . . ? C213 C212 H21B 121.2 . . ? C211 C212 H21B 121.2 . . ? C212 C213 C208 120.9(11) . . ? C212 C213 H21C 119.5 . . ? C208 C213 H21C 119.5 . . ? N21 C214 C210 124.2(11) . . ? N21 C214 H21D 117.9 . . ? C210 C214 H21D 117.9 . . ? C220 C215 C216 121.5(11) . . ? C220 C215 N21 120.6(10) . . ? C216 C215 N21 117.9(10) . . ? C217 C216 C215 117.6(10) . . ? C217 C216 P21 122.9(8) . . ? C215 C216 P21 119.2(9) . . ? C218 C217 C216 119.2(10) . . ? C218 C217 H21E 120.4 . . ? C216 C217 H21E 120.4 . . ? C217 C218 C219 120.6(12) . . ? C217 C218 H21F 119.7 . . ? C219 C218 H21F 119.7 . . ? C220 C219 C218 124.2(11) . . ? C220 C219 H21G 117.9 . . ? C218 C219 H21G 117.9 . . ? C219 C220 C215 116.6(10) . . ? C219 C220 H22A 121.7 . . ? C215 C220 H22A 121.7 . . ? C226 C221 C222 123.0(10) . . ? C226 C221 P21 121.3(10) . . ? C222 C221 P21 115.6(7) . . ? C223 C222 C221 118.9(11) . . ? C223 C222 H22B 120.5 . . ? C221 C222 H22B 120.5 . . ? C222 C223 C224 122.2(13) . . ? C222 C223 H22C 118.9 . . ? C224 C223 H22C 118.9 . . ? C225 C224 C223 120.0(10) . . ? C225 C224 H22D 120.0 . . ? C223 C224 H22D 120.0 . . ? C224 C225 C226 118.5(10) . . ? C224 C225 H22E 120.7 . . ? C226 C225 H22E 120.7 . . ? C221 C226 C225 117.1(12) . . ? C221 C226 H22F 121.4 . . ? C225 C226 H22F 121.4 . . ? C232 C227 C228 123.6(12) . . ? C232 C227 P21 115.7(9) . . ? C228 C227 P21 120.7(9) . . ? C229 C228 C227 114.9(11) . . ? C229 C228 H22G 122.6 . . ? C227 C228 H22G 122.6 . . ? C230 C229 C228 120.8(12) . . ? C230 C229 H22H 119.6 . . ? C228 C229 H22H 119.6 . . ? C229 C230 C231 120.2(13) . . ? C229 C230 H23A 119.9 . . ? C231 C230 H23A 119.9 . . ? C232 C231 C230 123.3(12) . . ? C232 C231 H23B 118.4 . . ? C230 C231 H23B 118.4 . . ? C231 C232 C227 117.2(12) . . ? C231 C232 H23C 121.4 . . ? C227 C232 H23C 121.4 . . ? C234 C233 C238 116.5(11) . . ? C234 C233 P20 118.0(10) . . ? C238 C233 P20 125.4(11) . . ? C233 C234 C235 115.1(14) . . ? C233 C234 H23D 122.4 . . ? C235 C234 H23D 122.4 . . ? C236 C235 C234 123.5(15) . . ? C236 C235 H23E 118.3 . . ? C234 C235 H23E 118.3 . . ? C237 C236 C235 125.2(15) . . ? C237 C236 H23F 117.4 . . ? C235 C236 H23F 117.4 . . ? C236 C237 C238 114.9(17) . . ? C236 C237 H23G 122.5 . . ? C238 C237 H23G 122.5 . . ? C237 C238 C233 124.4(15) . . ? C237 C238 H23H 117.8 . . ? C233 C238 H23H 117.8 . . ? C244 C239 C240 124.8(13) . . ? C244 C239 P20 116.3(9) . . ? C240 C239 P20 118.9(10) . . ? C241 C240 C239 116.4(14) . . ? C241 C240 H24A 121.8 . . ? C239 C240 H24A 121.8 . . ? C240 C241 C242 117.1(15) . . ? C240 C241 H24B 121.4 . . ? C242 C241 H24B 121.4 . . ? C243 C242 C241 126.9(15) . . ? C243 C242 H24C 116.6 . . ? C241 C242 H24C 116.6 . . ? C244 C243 C242 113.6(13) . . ? C244 C243 H24D 123.2 . . ? C242 C243 H24D 123.2 . . ? C243 C244 C239 120.6(12) . . ? C243 C244 H24E 119.7 . . ? C239 C244 H24E 119.7 . . ? C301 P30 C333 107.9(6) . . ? C301 P30 C339 102.0(5) . . ? C333 P30 C339 104.3(5) . . ? C301 P30 Cu3 97.8(4) . . ? C333 P30 Cu3 127.8(4) . . ? C339 P30 Cu3 113.9(4) . . ? C321 P31 C327 103.7(5) . . ? C321 P31 C316 102.3(5) . . ? C327 P31 C316 103.9(5) . . ? C321 P31 Cu4 121.1(4) . . ? C327 P31 Cu4 122.8(4) . . ? C316 P31 Cu4 99.7(4) . . ? C307 N30 C302 116.8(9) . . ? C307 N30 Cu3 129.6(8) . . ? C302 N30 Cu3 112.6(7) . . ? C314 N31 C310 123.9(11) . . ? C302 C301 C306 118.7(10) . . ? C302 C301 P30 117.8(9) . . ? C306 C301 P30 123.4(9) . . ? C303 C302 C301 120.1(11) . . ? C303 C302 N30 121.1(11) . . ? C301 C302 N30 118.8(9) . . ? C302 C303 C304 120.6(11) . . ? C302 C303 H30A 119.7 . . ? C304 C303 H30A 119.7 . . ? C305 C304 C303 121.5(10) . . ? C305 C304 H30B 119.2 . . ? C303 C304 H30B 119.2 . . ? C304 C305 C306 119.8(12) . . ? C304 C305 H30C 120.1 . . ? C306 C305 H30C 120.1 . . ? C305 C306 C301 119.1(11) . . ? C305 C306 H30D 120.4 . . ? C301 C306 H30D 120.4 . . ? N30 C307 C308 120.5(11) . . ? N30 C307 H30E 119.7 . . ? C308 C307 H30E 119.7 . . ? C309 C308 C307 119.9(11) . . ? C309 C308 C313 115.1(11) . . ? C307 C308 C313 124.9(11) . . ? C308 C309 C310 123.6(11) . . ? C308 C309 H30F 118.2 . . ? C310 C309 H30F 118.2 . . ? C309 C310 C311 121.3(11) . . ? C309 C310 N31 121.4(10) . . ? C311 C310 N31 117.2(11) . . ? C312 C311 C310 116.9(11) . . ? C312 C311 H31A 121.5 . . ? C310 C311 H31A 121.5 . . ? C311 C312 C313 119.9(10) . . ? C311 C312 H31B 120.0 . . ? C313 C312 H31B 120.0 . . ? C312 C313 C308 122.9(11) . . ? C312 C313 H31C 118.5 . . ? C308 C313 H31C 118.5 . . ? N31 C314 C315 113.2(10) . . ? N31 C314 Cu4 134.4(8) . . ? C315 C314 Cu4 110.5(7) . . ? C320 C315 C316 114.2(12) . . ? C320 C315 C314 125.8(11) . . ? C316 C315 C314 119.9(10) . . ? C317 C316 C315 115.9(10) . . ? C317 C316 P31 129.7(9) . . ? C315 C316 P31 114.4(9) . . ? C318 C317 C316 126.3(13) . . ? C318 C317 H31D 116.8 . . ? C316 C317 H31D 116.8 . . ? C317 C318 C319 118.6(13) . . ? C317 C318 H31E 120.7 . . ? C319 C318 H31E 120.7 . . ? C318 C319 C320 122.7(11) . . ? C318 C319 H31F 118.7 . . ? C320 C319 H31F 118.7 . . ? C319 C320 C315 122.3(12) . . ? C319 C320 H32A 118.8 . . ? C315 C320 H32A 118.8 . . ? C322 C321 C326 122.7(11) . . ? C322 C321 P31 117.8(10) . . ? C326 C321 P31 119.4(9) . . ? C323 C322 C321 118.4(13) . . ? C323 C322 H32B 120.8 . . ? C321 C322 H32B 120.8 . . ? C322 C323 C324 118.3(12) . . ? C322 C323 H32C 120.8 . . ? C324 C323 H32C 120.8 . . ? C325 C324 C323 124.0(13) . . ? C325 C324 H32D 118.0 . . ? C323 C324 H32D 118.0 . . ? C324 C325 C326 117.5(14) . . ? C324 C325 H32E 121.3 . . ? C326 C325 H32E 121.3 . . ? C325 C326 C321 118.9(12) . . ? C325 C326 H32F 120.6 . . ? C321 C326 H32F 120.6 . . ? C328 C327 C332 125.7(10) . . ? C328 C327 P31 121.8(7) . . ? C332 C327 P31 112.4(9) . . ? C329 C328 C327 120.9(10) . . ? C329 C328 H32G 119.6 . . ? C327 C328 H32G 119.6 . . ? C328 C329 C330 117.4(14) . . ? C328 C329 H32H 121.3 . . ? C330 C329 H32H 121.3 . . ? C329 C330 C331 121.7(13) . . ? C329 C330 H33A 119.1 . . ? C331 C330 H33A 119.1 . . ? C330 C331 C332 124.6(11) . . ? C330 C331 H33B 117.7 . . ? C332 C331 H33B 117.7 . . ? C327 C332 C331 109.5(12) . . ? C327 C332 H33C 125.3 . . ? C331 C332 H33C 125.3 . . ? C334 C333 C338 122.5(11) . . ? C334 C333 P30 118.0(8) . . ? C338 C333 P30 119.5(8) . . ? C335 C334 C333 116.3(10) . . ? C335 C334 H33D 121.8 . . ? C333 C334 H33D 121.8 . . ? C334 C335 C336 117.2(11) . . ? C334 C335 H33E 121.4 . . ? C336 C335 H33E 121.4 . . ? C337 C336 C335 125.8(13) . . ? C337 C336 H33F 117.1 . . ? C335 C336 H33F 117.1 . . ? C338 C337 C336 114.4(10) . . ? C338 C337 H33G 122.8 . . ? C336 C337 H33G 122.8 . . ? C337 C338 C333 123.6(11) . . ? C337 C338 H33H 118.2 . . ? C333 C338 H33H 118.2 . . ? C344 C339 C340 117.3(10) . . ? C344 C339 P30 121.3(8) . . ? C340 C339 P30 121.3(8) . . ? C341 C340 C339 118.7(11) . . ? C341 C340 H34A 120.6 . . ? C339 C340 H34A 120.6 . . ? C342 C341 C340 120.5(12) . . ? C342 C341 H34B 119.7 . . ? C340 C341 H34B 119.7 . . ? C341 C342 C343 121.4(11) . . ? C341 C342 H34C 119.3 . . ? C343 C342 H34C 119.3 . . ? C342 C343 C344 122.2(11) . . ? C342 C343 H34D 118.9 . . ? C344 C343 H34D 118.9 . . ? C343 C344 C339 119.7(11) . . ? C343 C344 H34E 120.1 . . ? C339 C344 H34E 120.1 . . ? C401 P40 C439 101.7(5) . . ? C401 P40 C433 106.6(6) . . ? C439 P40 C433 108.3(5) . . ? C401 P40 Cu4 98.4(4) . . ? C439 P40 Cu4 129.7(4) . . ? C433 P40 Cu4 109.3(4) . . ? C415 P41 C427 103.2(7) . . ? C415 P41 C421 100.4(6) . . ? C427 P41 C421 109.9(6) . . ? C415 P41 Cu5 98.1(4) . . ? C427 P41 Cu5 121.2(5) . . ? C421 P41 Cu5 119.0(4) . . ? C407 N40 C402 117.7(10) . . ? C407 N40 Cu4 128.9(8) . . ? C402 N40 Cu4 111.9(6) . . ? C414 N41 C420 115.4(11) . . ? C414 N41 Cu5 130.3(9) . . ? C420 N41 Cu5 112.6(8) . . ? C402 C401 C406 119.7(10) . . ? C402 C401 P40 118.5(9) . . ? C406 C401 P40 121.6(8) . . ? C403 C402 N40 118.6(10) . . ? C403 C402 C401 120.0(11) . . ? N40 C402 C401 121.4(9) . . ? C402 C403 C404 121.0(11) . . ? C402 C403 H40A 119.5 . . ? C404 C403 H40A 119.5 . . ? C405 C404 C403 118.7(12) . . ? C405 C404 H40B 120.7 . . ? C403 C404 H40B 120.7 . . ? C406 C405 C404 118.0(13) . . ? C406 C405 H40C 121.0 . . ? C404 C405 H40C 121.0 . . ? C405 C406 C401 122.6(11) . . ? C405 C406 H40D 118.7 . . ? C401 C406 H40D 118.7 . . ? N40 C407 C408 123.3(12) . . ? N40 C407 H40E 118.3 . . ? C408 C407 H40E 118.3 . . ? C409 C408 C413 117.7(12) . . ? C409 C408 C407 117.9(11) . . ? C413 C408 C407 124.1(11) . . ? C408 C409 C410 121.9(12) . . ? C408 C409 H40F 119.1 . . ? C410 C409 H40F 119.1 . . ? C409 C410 C414 118.8(11) . . ? C409 C410 C411 118.5(11) . . ? C414 C410 C411 122.7(11) . . ? C412 C411 C410 120.3(11) . . ? C412 C411 H41A 119.8 . . ? C410 C411 H41A 119.8 . . ? C413 C412 C411 119.0(12) . . ? C413 C412 H41B 120.5 . . ? C411 C412 H41B 120.5 . . ? C412 C413 C408 122.4(11) . . ? C412 C413 H41C 118.8 . . ? C408 C413 H41C 118.8 . . ? N41 C414 C410 125.0(12) . . ? N41 C414 H41D 117.5 . . ? C410 C414 H41D 117.5 . . ? C420 C415 C416 119.8(12) . . ? C420 C415 P41 118.7(10) . . ? C416 C415 P41 121.4(10) . . ? C417 C416 C415 123.1(13) . . ? C417 C416 H41E 118.4 . . ? C415 C416 H41E 118.4 . . ? C416 C417 C418 116.5(14) . . ? C416 C417 H41F 121.8 . . ? C418 C417 H41F 121.8 . . ? C417 C418 C419 123.9(14) . . ? C417 C418 H41G 118.1 . . ? C419 C418 H41G 118.1 . . ? C420 C419 C418 120.7(12) . . ? C420 C419 H41H 119.7 . . ? C418 C419 H41H 119.7 . . ? C419 C420 N41 123.6(11) . . ? C419 C420 C415 115.9(12) . . ? N41 C420 C415 120.2(12) . . ? C422 C421 C426 126.0(14) . . ? C422 C421 P41 119.9(12) . . ? C426 C421 P41 114.0(10) . . ? C423 C422 C421 116.3(15) . . ? C423 C422 H42A 121.8 . . ? C421 C422 H42A 121.8 . . ? C422 C423 C424 126.1(15) . . ? C422 C423 H42B 116.9 . . ? C424 C423 H42B 116.9 . . ? C423 C424 C425 116.1(14) . . ? C423 C424 H42C 121.9 . . ? C425 C424 H42C 121.9 . . ? C426 C425 C424 125.4(15) . . ? C426 C425 H42D 117.3 . . ? C424 C425 H42D 117.3 . . ? C425 C426 C421 109.8(13) . . ? C425 C426 H42E 125.1 . . ? C421 C426 H42E 125.1 . . ? C432 C427 C428 122.3(12) . . ? C432 C427 P41 130.1(12) . . ? C428 C427 P41 107.4(12) . . ? C427 C428 C429 108.3(14) . . ? C427 C428 H42F 125.8 . . ? C429 C428 H42F 125.8 . . ? C430 C429 C428 121.8(15) . . ? C430 C429 H42G 119.1 . . ? C428 C429 H42G 119.1 . . ? C431 C430 C429 126.9(13) . . ? C431 C430 H43A 116.5 . . ? C429 C430 H43A 116.5 . . ? C430 C431 C432 118.4(15) . . ? C430 C431 H43B 120.8 . . ? C432 C431 H43B 120.8 . . ? C431 C432 C427 122.1(16) . . ? C431 C432 H43C 118.9 . . ? C427 C432 H43C 118.9 . . ? C434 C433 C438 119.4(10) . . ? C434 C433 P40 121.1(9) . . ? C438 C433 P40 119.5(10) . . ? C435 C434 C433 115.4(11) . . ? C435 C434 H43D 122.3 . . ? C433 C434 H43D 122.3 . . ? C434 C435 C436 125.0(13) . . ? C434 C435 H43E 117.5 . . ? C436 C435 H43E 117.5 . . ? C437 C436 C435 117.6(11) . . ? C437 C436 H43F 121.2 . . ? C435 C436 H43F 121.2 . . ? C438 C437 C436 121.1(12) . . ? C438 C437 H43G 119.5 . . ? C436 C437 H43G 119.5 . . ? C437 C438 C433 121.5(13) . . ? C437 C438 H43H 119.3 . . ? C433 C438 H43H 119.3 . . ? C440 C439 C444 120.9(11) . . ? C440 C439 P40 122.4(9) . . ? C444 C439 P40 116.7(8) . . ? C441 C440 C439 121.8(11) . . ? C441 C440 H44A 119.1 . . ? C439 C440 H44A 119.1 . . ? C442 C441 C440 118.7(13) . . ? C442 C441 H44B 120.6 . . ? C440 C441 H44B 120.6 . . ? C441 C442 C443 119.0(14) . . ? C441 C442 H44C 120.5 . . ? C443 C442 H44C 120.5 . . ? C442 C443 C444 129.2(13) . . ? C442 C443 H44D 115.4 . . ? C444 C443 H44D 115.4 . . ? C443 C444 C439 110.2(11) . . ? C443 C444 H44E 124.9 . . ? C439 C444 H44E 124.9 . . ? C539 P50 C533 105.4(6) . . ? C539 P50 C501 103.5(7) . . ? C533 P50 C501 105.6(6) . . ? C539 P50 Cu5 120.7(5) . . ? C533 P50 Cu5 121.3(5) . . ? C501 P50 Cu5 97.3(5) . . ? C516 P51 C521 109.6(6) . . ? C516 P51 C527 106.5(5) . . ? C521 P51 C527 99.8(6) . . ? C516 P51 Cu6 99.3(4) . . ? C521 P51 Cu6 124.5(4) . . ? C527 P51 Cu6 116.4(5) . . ? C507 N50 C502 114.8(12) . . ? C507 N50 Cu5 128.1(10) . . ? C502 N50 Cu5 114.2(8) . . ? C514 N51 C515 112.5(10) . . ? C514 N51 Cu6 130.0(8) . . ? C515 N51 Cu6 112.7(7) . . ? C506 C501 C502 116.1(12) . . ? C506 C501 P50 122.9(10) . . ? C502 C501 P50 121.0(12) . . ? C503 C502 N50 128.5(12) . . ? C503 C502 C501 116.8(14) . . ? N50 C502 C501 114.8(12) . . ? C504 C503 C502 128.1(14) . . ? C504 C503 H50A 115.9 . . ? C502 C503 H50A 115.9 . . ? C505 C504 C503 113.1(16) . . ? C505 C504 H50B 123.5 . . ? C503 C504 H50B 123.5 . . ? C504 C505 C506 130.4(16) . . ? C504 C505 H50C 114.8 . . ? C506 C505 H50C 114.8 . . ? C505 C506 C501 115.3(12) . . ? C505 C506 H50D 122.4 . . ? C501 C506 H50D 122.4 . . ? N50 C507 C508 125.0(13) . . ? N50 C507 H50E 117.5 . . ? C508 C507 H50E 117.5 . . ? C509 C508 C513 117.9(13) . . ? C509 C508 C507 123.9(13) . . ? C513 C508 C507 118.2(13) . . ? C510 C509 C508 123.0(12) . . ? C510 C509 H50F 118.5 . . ? C508 C509 H50F 118.5 . . ? C514 C510 C509 117.9(12) . . ? C514 C510 C511 125.6(13) . . ? C509 C510 C511 116.3(12) . . ? C512 C511 C510 121.3(13) . . ? C512 C511 H51A 119.4 . . ? C510 C511 H51A 119.4 . . ? C513 C512 C511 120.6(13) . . ? C513 C512 H51B 119.7 . . ? C511 C512 H51B 119.7 . . ? C512 C513 C508 120.8(13) . . ? C512 C513 H51C 119.6 . . ? C508 C513 H51C 119.6 . . ? N51 C514 C510 121.7(11) . . ? N51 C514 H51D 119.1 . . ? C510 C514 H51D 119.1 . . ? C520 C515 C516 116.4(12) . . ? C520 C515 N51 124.8(10) . . ? C516 C515 N51 118.8(10) . . ? C517 C516 C515 118.3(11) . . ? C517 C516 P51 123.0(9) . . ? C515 C516 P51 118.5(9) . . ? C518 C517 C516 117.2(12) . . ? C518 C517 H51E 121.4 . . ? C516 C517 H51E 121.4 . . ? C517 C518 C519 125.9(13) . . ? C517 C518 H51F 117.0 . . ? C519 C518 H51F 117.0 . . ? C520 C519 C518 114.8(11) . . ? C520 C519 H51G 122.6 . . ? C518 C519 H51G 122.6 . . ? C519 C520 C515 126.9(11) . . ? C519 C520 H52A 116.6 . . ? C515 C520 H52A 116.6 . . ? C522 C521 C526 117.1(14) . . ? C522 C521 P51 119.7(11) . . ? C526 C521 P51 122.9(11) . . ? C523 C522 C521 122.5(14) . . ? C523 C522 H52B 118.7 . . ? C521 C522 H52B 118.8 . . ? C524 C523 C522 119.9(15) . . ? C524 C523 H52C 120.0 . . ? C522 C523 H52C 120.0 . . ? C523 C524 C525 121.9(16) . . ? C523 C524 H52D 119.1 . . ? C525 C524 H52D 119.1 . . ? C526 C525 C524 121.4(16) . . ? C526 C525 H52E 119.3 . . ? C524 C525 H52E 119.3 . . ? C525 C526 C521 116.8(14) . . ? C525 C526 H52F 121.6 . . ? C521 C526 H52F 121.6 . . ? C532 C527 C528 121.5(13) . . ? C532 C527 P51 127.8(13) . . ? C528 C527 P51 110.2(9) . . ? C527 C528 C529 114.5(13) . . ? C527 C528 H52G 122.8 . . ? C529 C528 H52G 122.8 . . ? C530 C529 C528 118.9(16) . . ? C530 C529 H52H 120.5 . . ? C528 C529 H52H 120.5 . . ? C529 C530 C531 122.5(14) . . ? C529 C530 H53A 118.8 . . ? C531 C530 H53A 118.8 . . ? C530 C531 C532 122.7(13) . . ? C530 C531 H53B 118.7 . . ? C532 C531 H53B 118.7 . . ? C527 C532 C531 119.9(16) . . ? C527 C532 H53C 120.1 . . ? C531 C532 H53C 120.1 . . ? C538 C533 C534 127.9(11) . . ? C538 C533 P50 127.2(10) . . ? C534 C533 P50 104.8(10) . . ? C533 C534 C535 103.0(14) . . ? C533 C534 H53D 128.5 . . ? C535 C534 H53D 128.5 . . ? C536 C535 C534 123.4(14) . . ? C536 C535 H53E 118.3 . . ? C534 C535 H53E 118.3 . . ? C537 C536 C535 132.5(11) . . ? C537 C536 H53F 113.8 . . ? C535 C536 H53F 113.8 . . ? C536 C537 C538 103.1(14) . . ? C536 C537 H53G 128.5 . . ? C538 C537 H53G 128.5 . . ? C537 C538 C533 129.9(14) . . ? C537 C538 H53H 115.1 . . ? C533 C538 H53H 115.1 . . ? C540 C539 C544 123.5(14) . . ? C540 C539 P50 121.0(11) . . ? C544 C539 P50 115.4(10) . . ? C539 C540 C541 118.8(13) . . ? C539 C540 H54A 120.6 . . ? C541 C540 H54A 120.6 . . ? C540 C541 C542 108.5(13) . . ? C540 C541 H54B 125.7 . . ? C542 C541 H54B 125.7 . . ? C543 C542 C541 138.4(18) . . ? C543 C542 H54C 110.8 . . ? C541 C542 H54C 110.8 . . ? C544 C543 C542 97.3(16) . . ? C544 C543 H54D 131.4 . . ? C542 C543 H54D 131.4 . . ? C543 C544 C539 133.0(15) . . ? C543 C544 H54E 113.5 . . ? C539 C544 H54E 113.5 . . ? C633 P60 C639 103.1(5) . . ? C633 P60 C601 107.1(6) . . ? C639 P60 C601 102.1(5) . . ? C633 P60 Cu6 126.9(4) . . ? C639 P60 Cu6 116.9(5) . . ? C601 P60 Cu6 97.5(4) . . ? C616 P61 C627 104.2(5) . . ? C616 P61 C621 103.6(5) . . ? C627 P61 C621 104.0(6) . . ? C616 P61 Cu1 96.8(4) . . ? C627 P61 Cu1 121.6(4) . . ? C621 P61 Cu1 123.0(5) . . ? C607 N60 C602 116.5(10) . . ? C607 N60 Cu6 128.4(8) . . ? C602 N60 Cu6 114.6(8) . . ? C614 N61 C615 115.2(10) . . ? C614 N61 Cu1 133.6(8) . . ? C615 N61 Cu1 110.1(7) . . ? C606 C601 C602 118.4(10) . . ? C606 C601 P60 125.5(10) . . ? C602 C601 P60 116.1(9) . . ? C603 C602 C601 119.1(11) . . ? C603 C602 N60 122.7(11) . . ? C601 C602 N60 117.9(10) . . ? C602 C603 C604 120.0(12) . . ? C602 C603 H60A 120.0 . . ? C604 C603 H60A 120.0 . . ? C603 C604 C605 123.4(11) . . ? C603 C604 H60B 118.3 . . ? C605 C604 H60B 118.3 . . ? C606 C605 C604 117.9(12) . . ? C606 C605 H60C 121.1 . . ? C604 C605 H60C 121.1 . . ? C605 C606 C601 121.1(13) . . ? C605 C606 H60D 119.4 . . ? C601 C606 H60D 119.4 . . ? N60 C607 C608 123.3(11) . . ? N60 C607 H60E 118.3 . . ? C608 C607 H60E 118.3 . . ? C609 C608 C613 117.7(11) . . ? C609 C608 C607 117.5(10) . . ? C613 C608 C607 124.8(11) . . ? C608 C609 C610 123.1(10) . . ? C608 C609 H60F 118.5 . . ? C610 C609 H60F 118.5 . . ? C611 C610 C609 116.0(11) . . ? C611 C610 C614 119.9(11) . . ? C609 C610 C614 123.6(10) . . ? C612 C611 C610 122.1(12) . . ? C612 C611 H61A 118.9 . . ? C610 C611 H61A 118.9 . . ? C611 C612 C613 118.7(11) . . ? C611 C612 H61B 120.6 . . ? C613 C612 H61B 120.6 . . ? C608 C613 C612 122.1(11) . . ? C608 C613 H61C 118.9 . . ? C612 C613 H61C 118.9 . . ? N61 C614 C610 125.2(12) . . ? N61 C614 H61D 117.4 . . ? C610 C614 H61D 117.4 . . ? C620 C615 C616 124.9(12) . . ? C620 C615 N61 119.1(11) . . ? C616 C615 N61 115.9(9) . . ? C617 C616 C615 114.4(10) . . ? C617 C616 P61 123.9(9) . . ? C615 C616 P61 121.7(9) . . ? C618 C617 C616 120.5(12) . . ? C618 C617 H61E 119.8 . . ? C616 C617 H61E 119.8 . . ? C619 C618 C617 120.5(12) . . ? C619 C618 H61F 119.8 . . ? C617 C618 H61F 119.8 . . ? C618 C619 C620 122.4(11) . . ? C618 C619 H61G 118.8 . . ? C620 C619 H61G 118.8 . . ? C615 C620 C619 117.0(12) . . ? C615 C620 H62A 121.5 . . ? C619 C620 H62A 121.5 . . ? C622 C621 C626 116.4(12) . . ? C622 C621 P61 121.2(11) . . ? C626 C621 P61 122.0(10) . . ? C623 C622 C621 121.2(14) . . ? C623 C622 H62B 119.4 . . ? C621 C622 H62B 119.4 . . ? C622 C623 C624 121.0(14) . . ? C622 C623 H62C 119.5 . . ? C624 C623 H62C 119.5 . . ? C625 C624 C623 121.8(15) . . ? C625 C624 H62D 119.1 . . ? C623 C624 H62D 119.1 . . ? C624 C625 C626 117.7(15) . . ? C624 C625 H62E 121.2 . . ? C626 C625 H62E 121.2 . . ? C625 C626 C621 121.5(14) . . ? C625 C626 H62F 119.3 . . ? C621 C626 H62F 119.3 . . ? C632 C627 C628 122.9(11) . . ? C632 C627 P61 115.8(10) . . ? C628 C627 P61 121.2(7) . . ? C629 C628 C627 115.7(10) . . ? C629 C628 H62G 122.1 . . ? C627 C628 H62G 122.1 . . ? C630 C629 C628 124.9(14) . . ? C630 C629 H62H 117.6 . . ? C628 C629 H62H 117.6 . . ? C631 C630 C629 116.1(12) . . ? C631 C630 H63A 122.0 . . ? C629 C630 H63A 122.0 . . ? C630 C631 C632 124.7(11) . . ? C630 C631 H63B 117.7 . . ? C632 C631 H63B 117.7 . . ? C627 C632 C631 115.6(13) . . ? C627 C632 H63C 122.2 . . ? C631 C632 H63C 122.2 . . ? C634 C633 C638 118.2(12) . . ? C634 C633 P60 120.7(9) . . ? C638 C633 P60 121.1(9) . . ? C633 C634 C635 122.3(11) . . ? C633 C634 H63D 118.8 . . ? C635 C634 H63D 118.8 . . ? C636 C635 C634 119.2(12) . . ? C636 C635 H63E 120.4 . . ? C634 C635 H63E 120.4 . . ? C637 C636 C635 120.5(14) . . ? C637 C636 H63F 119.7 . . ? C635 C636 H63F 119.7 . . ? C636 C637 C638 117.9(11) . . ? C636 C637 H63G 121.0 . . ? C638 C637 H63G 121.0 . . ? C637 C638 C633 121.9(12) . . ? C637 C638 H63H 119.1 . . ? C633 C638 H63H 119.1 . . ? C644 C639 C640 115.1(10) . . ? C644 C639 P60 119.9(10) . . ? C640 C639 P60 124.9(10) . . ? C641 C640 C639 123.1(13) . . ? C641 C640 H64A 118.5 . . ? C639 C640 H64A 118.5 . . ? C640 C641 C642 119.4(15) . . ? C640 C641 H64B 120.3 . . ? C642 C641 H64B 120.3 . . ? C641 C642 C643 122.1(12) . . ? C641 C642 H64C 118.9 . . ? C643 C642 H64C 118.9 . . ? C644 C643 C642 123.2(13) . . ? C644 C643 H64D 118.4 . . ? C642 C643 H64D 118.4 . . ? C643 C644 C639 116.9(12) . . ? C643 C644 H64E 121.6 . . ? C639 C644 H64E 121.6 . . ? F41 P400 F45 93.6(6) . . ? F41 P400 F42 92.9(6) . . ? F45 P400 F42 85.2(6) . . ? F41 P400 F44 88.6(6) . . ? F45 P400 F44 94.1(6) . . ? F42 P400 F44 178.3(7) . . ? F41 P400 F40 89.8(6) . . ? F45 P400 F40 176.4(6) . . ? F42 P400 F40 93.5(6) . . ? F44 P400 F40 87.1(7) . . ? F41 P400 F43 176.4(7) . . ? F45 P400 F43 83.2(6) . . ? F42 P400 F43 88.3(5) . . ? F44 P400 F43 90.1(5) . . ? F40 P400 F43 93.5(5) . . ? F54 P500 F51 95.8(14) . . ? F54 P500 F52 87.5(9) . . ? F51 P500 F52 81.1(11) . . ? F54 P500 F50 178.7(10) . . ? F51 P500 F50 84.5(13) . . ? F52 P500 F50 91.3(8) . . ? F54 P500 F53 94.2(11) . . ? F51 P500 F53 163.4(13) . . ? F52 P500 F53 86.1(8) . . ? F50 P500 F53 85.2(10) . . ? F54 P500 F55 93.5(10) . . ? F51 P500 F55 121.3(12) . . ? F52 P500 F55 157.3(9) . . ? F50 P500 F55 87.4(10) . . ? F53 P500 F55 71.1(7) . . ? F54' P50' F50' 100(2) . . ? F54' P50' F51' 88.7(18) . . ? F50' P50' F51' 95.4(15) . . ? F54' P50' F52' 179(2) . . ? F50' P50' F52' 79.5(15) . . ? F51' P50' F52' 90.6(14) . . ? F54' P50' F53' 90.1(18) . . ? F50' P50' F53' 79.3(15) . . ? F51' P50' F53' 174.2(17) . . ? F52' P50' F53' 90.6(14) . . ? F54' P50' F55' 90(2) . . ? F50' P50' F55' 169.1(14) . . ? F51' P50' F55' 79.8(14) . . ? F52' P50' F55' 90.7(15) . . ? F53' P50' F55' 105.8(16) . . ? F20 P200 F25 178.7(5) . . ? F20 P200 F21 90.2(4) . . ? F25 P200 F21 88.9(4) . . ? F20 P200 F22 90.1(4) . . ? F25 P200 F22 90.9(4) . . ? F21 P200 F22 91.1(5) . . ? F20 P200 F24 90.0(4) . . ? F25 P200 F24 90.8(4) . . ? F21 P200 F24 179.4(5) . . ? F22 P200 F24 89.5(4) . . ? F20 P200 F23 89.2(4) . . ? F25 P200 F23 89.8(4) . . ? F21 P200 F23 88.8(4) . . ? F22 P200 F23 179.3(5) . . ? F24 P200 F23 90.6(4) . . ? F33 P300 F31 176.5(8) . . ? F33 P300 F30 91.2(6) . . ? F31 P300 F30 85.8(8) . . ? F33 P300 F34 91.2(6) . . ? F31 P300 F34 86.8(7) . . ? F30 P300 F34 87.7(7) . . ? F33 P300 F32 87.3(4) . . ? F31 P300 F32 94.6(6) . . ? F30 P300 F32 91.9(5) . . ? F34 P300 F32 178.5(7) . . ? F33 P300 F35 86.3(5) . . ? F31 P300 F35 96.9(7) . . ? F30 P300 F35 173.6(6) . . ? F34 P300 F35 98.2(6) . . ? F32 P300 F35 82.1(5) . . ? F12 P100 F14 88.1(7) . . ? F12 P100 F15 153.8(11) . . ? F14 P100 F15 88.0(8) . . ? F12 P100 F13 95.1(7) . . ? F14 P100 F13 171.8(11) . . ? F15 P100 F13 92.3(7) . . ? F12 P100 F10 80.3(8) . . ? F14 P100 F10 96.8(10) . . ? F15 P100 F10 74.5(9) . . ? F13 P100 F10 91.1(8) . . ? F14' P10' F15' 178.9(11) . . ? F14' P10' F12' 89.5(7) . . ? F15' P10' F12' 90.8(7) . . ? F14' P10' F13' 92.2(7) . . ? F15' P10' F13' 86.6(7) . . ? F12' P10' F13' 97.1(8) . . ? F14' P10' F10' 93.9(11) . . ? F15' P10' F10' 86.3(11) . . ? F12' P10' F10' 157.0(15) . . ? F13' P10' F10' 105.5(13) . . ? F14' P10' F11' 95.4(9) . . ? F15' P10' F11' 85.6(9) . . ? F12' P10' F11' 101.4(11) . . ? F13' P10' F11' 160.0(10) . . ? F10' P10' F11' 55.6(15) . . ? C901 C900 H90J 109.5 . . ? C901 C900 H90K 109.5 . . ? H90J C900 H90K 109.5 . . ? C901 C900 H90L 109.5 . . ? H90J C900 H90L 109.5 . . ? H90K C900 H90L 109.5 . . ? C900 C901 C902 144(3) . . ? C900 C901 H90A 101.0 . . ? C902 C901 H90A 101.0 . . ? C900 C901 H90B 101.0 . . ? C902 C901 H90B 101.0 . . ? H90A C901 H90B 104.5 . . ? C903 C902 C901 142(2) . . ? C903 C902 H90C 101.6 . . ? C901 C902 H90C 101.6 . . ? C903 C902 H90D 101.6 . . ? C901 C902 H90D 101.6 . . ? H90C C902 H90D 104.6 . . ? C904 C903 C902 109(2) . . ? C904 C903 H90E 109.8 . . ? C902 C903 H90E 109.8 . . ? C904 C903 H90F 109.8 . . ? C902 C903 H90F 109.8 . . ? H90E C903 H90F 108.3 . . ? C903 C904 H90G 109.5 . . ? C903 C904 H90H 109.5 . . ? H90G C904 H90H 109.5 . . ? C903 C904 H90I 109.5 . . ? H90G C904 H90I 109.5 . . ? H90H C904 H90I 109.5 . . ? C911 C910 H91J 109.5 . . ? C911 C910 H91K 109.5 . . ? H91J C910 H91K 109.5 . . ? C911 C910 H91L 109.5 . . ? H91J C910 H91L 109.5 . . ? H91K C910 H91L 109.5 . . ? C910 C911 C912 86.3(10) . . ? C910 C911 H91A 114.3 . . ? C912 C911 H91A 114.3 . . ? C910 C911 H91B 114.3 . . ? C912 C911 H91B 114.3 . . ? H91A C911 H91B 111.4 . . ? C911 C912 C913 91.2(12) . . ? C911 C912 H91C 113.4 . . ? C913 C912 H91C 113.4 . . ? C911 C912 H91D 113.4 . . ? C913 C912 H91D 113.4 . . ? H91C C912 H91D 110.7 . . ? C912 C913 C914 149(4) . . ? C912 C913 H91E 99.4 . . ? C914 C913 H91E 99.4 . . ? C912 C913 H91F 99.4 . . ? C914 C913 H91F 99.4 . . ? H91E C913 H91F 104.0 . . ? C913 C914 H91G 109.5 . . ? C913 C914 H91H 109.5 . . ? H91G C914 H91H 109.5 . . ? C913 C914 H91I 109.5 . . ? H91G C914 H91I 109.5 . . ? H91H C914 H91I 109.5 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.549 _refine_diff_density_min -1.510 _refine_diff_density_rms 0.321 data_usp108_2 _database_code_depnum_ccdc_archive 'CCDC 907591' #TrackingRef 'USP108.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C88 H68 Cu2 N4 P4, 2(F6 P)' _chemical_formula_sum 'C88 H68 Cu2 F12 N4 P6' _chemical_formula_weight 1722.38 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pbca _symmetry_space_group_name_Hall -P2ac2ab loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 15.5949(7) _cell_length_b 16.6538(9) _cell_length_c 29.573(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7680.5(7) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 9828 _cell_measurement_theta_min 3.55 _cell_measurement_theta_max 27.22 _exptl_crystal_description Block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.490 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3520 _exptl_absorpt_coefficient_mu 0.759 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8508 _exptl_absorpt_correction_T_max 0.9559 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 148023 _diffrn_reflns_av_R_equivalents 0.0598 _diffrn_reflns_av_sigmaI/netI 0.0236 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.61 _diffrn_reflns_theta_max 27.50 _reflns_number_total 8810 _reflns_number_gt 6906 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0707P)^2^+13.7336P] 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 8810 _refine_ls_number_parameters 559 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.0683 _refine_ls_R_factor_gt 0.0495 _refine_ls_wR_factor_ref 0.1497 _refine_ls_wR_factor_gt 0.1314 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.067 _refine_ls_shift/su_max 0.041 _refine_ls_shift/su_mean 0.002 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 0.597337(16) 0.108284(16) 0.121555(8) 0.02573(6) Uani 1 1 d . . . P1 P 0.67856(3) 0.21938(3) 0.112908(18) 0.02708(12) Uani 1 1 d . . . P2 P 0.46057(3) -0.05784(3) -0.185175(16) 0.02406(11) Uani 1 1 d . . . N1 N 0.69661(11) 0.05255(11) 0.08469(5) 0.0249(4) Uani 1 1 d . . . N2 N 0.53526(11) -0.14563(10) -0.10993(5) 0.0248(4) Uani 1 1 d . . . C1 C 0.78090(13) 0.16827(15) 0.10967(7) 0.0306(5) Uani 1 1 d . . . C2 C 0.77857(13) 0.08763(14) 0.09609(7) 0.0282(5) Uani 1 1 d . . . C3 C 0.85383(14) 0.04283(16) 0.09375(7) 0.0358(6) Uani 1 1 d . . . H3A H 0.8517 -0.0125 0.0861 0.043 Uiso 1 1 calc R . . C4 C 0.93192(16) 0.07935(19) 0.10266(9) 0.0482(7) Uani 1 1 d . . . H4A H 0.9834 0.0492 0.1003 0.058 Uiso 1 1 calc R . . C5 C 0.93513(16) 0.1576(2) 0.11470(10) 0.0549(8) Uani 1 1 d . . . H5A H 0.9891 0.1820 0.1205 0.066 Uiso 1 1 calc R . . C6 C 0.86030(15) 0.20317(18) 0.11880(9) 0.0454(7) Uani 1 1 d . . . H6A H 0.8635 0.2578 0.1278 0.054 Uiso 1 1 calc R . . C7 C 0.69806(13) 0.00248(13) 0.05173(7) 0.0270(5) Uani 1 1 d . . . H7A H 0.7520 -0.0057 0.0375 0.032 Uiso 1 1 calc R . . C8 C 0.62645(13) -0.04291(12) 0.03378(6) 0.0248(4) Uani 1 1 d . . . C9 C 0.63871(13) -0.07608(12) -0.00895(7) 0.0252(4) Uani 1 1 d . . . H9A H 0.6934 -0.0723 -0.0229 0.030 Uiso 1 1 calc R . . C10 C 0.57212(13) -0.11481(12) -0.03161(6) 0.0244(4) Uani 1 1 d . . . C11 C 0.49336(14) -0.12514(13) -0.00969(7) 0.0276(5) Uani 1 1 d . . . H11A H 0.4476 -0.1519 -0.0246 0.033 Uiso 1 1 calc R . . C12 C 0.48224(14) -0.09606(13) 0.03403(7) 0.0293(5) Uani 1 1 d . . . H12A H 0.4294 -0.1047 0.0493 0.035 Uiso 1 1 calc R . . C13 C 0.54746(13) -0.05464(13) 0.05544(7) 0.0277(5) Uani 1 1 d . . . H13A H 0.5387 -0.0340 0.0850 0.033 Uiso 1 1 calc R . . C14 C 0.59022(13) -0.14125(13) -0.07798(7) 0.0261(5) Uani 1 1 d . . . H14A H 0.6475 -0.1564 -0.0848 0.031 Uiso 1 1 calc R . . C15 C 0.56721(13) -0.17564(12) -0.15248(7) 0.0255(4) Uani 1 1 d . . . C16 C 0.54079(13) -0.13606(13) -0.19213(7) 0.0258(4) Uani 1 1 d . . . C17 C 0.57087(14) -0.16422(14) -0.23365(7) 0.0315(5) Uani 1 1 d . . . H17A H 0.5550 -0.1374 -0.2607 0.038 Uiso 1 1 calc R . . C18 C 0.62413(16) -0.23158(15) -0.23573(8) 0.0372(6) Uani 1 1 d . . . H18A H 0.6447 -0.2501 -0.2641 0.045 Uiso 1 1 calc R . . C19 C 0.64674(15) -0.27112(14) -0.19660(8) 0.0360(6) Uani 1 1 d . . . H19A H 0.6818 -0.3177 -0.1982 0.043 Uiso 1 1 calc R . . C20 C 0.61845(15) -0.24327(14) -0.15454(8) 0.0329(5) Uani 1 1 d . . . H20A H 0.6343 -0.2706 -0.1276 0.039 Uiso 1 1 calc R . . C21 C 0.41062(13) -0.05104(13) -0.24050(6) 0.0267(5) Uani 1 1 d . . . C22 C 0.33667(14) -0.09542(13) -0.24844(8) 0.0321(5) Uani 1 1 d . . . H22A H 0.3115 -0.1255 -0.2246 0.038 Uiso 1 1 calc R . . C23 C 0.29951(16) -0.09586(15) -0.29115(8) 0.0390(6) Uani 1 1 d . . . H23A H 0.2501 -0.1277 -0.2968 0.047 Uiso 1 1 calc R . . C24 C 0.33427(17) -0.05033(17) -0.32514(8) 0.0441(6) Uani 1 1 d . . . H24A H 0.3086 -0.0505 -0.3543 0.053 Uiso 1 1 calc R . . C25 C 0.40624(17) -0.00433(18) -0.31737(8) 0.0439(7) Uani 1 1 d . . . H25A H 0.4290 0.0281 -0.3409 0.053 Uiso 1 1 calc R . . C26 C 0.44547(15) -0.00515(16) -0.27531(7) 0.0358(6) Uani 1 1 d . . . H26A H 0.4960 0.0255 -0.2703 0.043 Uiso 1 1 calc R . . C27 C 0.51942(13) 0.03555(13) -0.17844(6) 0.0266(5) Uani 1 1 d . . . C28 C 0.60190(14) 0.03695(15) -0.16043(8) 0.0352(6) Uani 1 1 d . . . H28A H 0.6314 -0.0121 -0.1554 0.042 Uiso 1 1 calc R . . C29 C 0.64142(17) 0.10891(16) -0.14975(9) 0.0459(7) Uani 1 1 d . . . H29A H 0.6970 0.1089 -0.1366 0.055 Uiso 1 1 calc R . . C30 C 0.60008(18) 0.18079(17) -0.15812(9) 0.0472(7) Uani 1 1 d . . . H30A H 0.6272 0.2303 -0.1510 0.057 Uiso 1 1 calc R . . C31 C 0.51867(17) 0.18016(16) -0.17706(9) 0.0429(6) Uani 1 1 d . . . H31A H 0.4907 0.2294 -0.1838 0.051 Uiso 1 1 calc R . . C32 C 0.47823(15) 0.10828(13) -0.18621(8) 0.0334(5) Uani 1 1 d . . . H32A H 0.4215 0.1085 -0.1980 0.040 Uiso 1 1 calc R . . C33 C 0.66580(14) 0.26779(14) 0.05767(8) 0.0331(5) Uani 1 1 d . . . C34 C 0.59942(17) 0.32077(16) 0.05173(9) 0.0446(7) Uani 1 1 d . . . H34A H 0.5655 0.3367 0.0769 0.054 Uiso 1 1 calc R . . C35 C 0.58171(19) 0.35122(18) 0.00890(10) 0.0525(8) Uani 1 1 d . . . H35A H 0.5366 0.3889 0.0049 0.063 Uiso 1 1 calc R . . C36 C 0.62961(19) 0.32657(19) -0.02744(10) 0.0540(8) Uani 1 1 d . . . H36A H 0.6169 0.3468 -0.0567 0.065 Uiso 1 1 calc R . . C37 C 0.69521(17) 0.27338(19) -0.02203(9) 0.0489(7) Uani 1 1 d . . . H37A H 0.7276 0.2565 -0.0475 0.059 Uiso 1 1 calc R . . C38 C 0.71491(16) 0.24386(17) 0.02050(8) 0.0410(6) Uani 1 1 d . . . H38A H 0.7614 0.2077 0.0244 0.049 Uiso 1 1 calc R . . C39 C 0.69141(13) 0.30148(13) 0.15252(7) 0.0287(5) Uani 1 1 d . . . C40 C 0.74183(14) 0.36866(14) 0.14320(8) 0.0332(5) Uani 1 1 d . . . H40A H 0.7711 0.3726 0.1151 0.040 Uiso 1 1 calc R . . C41 C 0.74932(16) 0.42959(15) 0.17484(8) 0.0369(6) Uani 1 1 d . . . H41A H 0.7839 0.4751 0.1683 0.044 Uiso 1 1 calc R . . C42 C 0.70693(16) 0.42471(15) 0.21575(8) 0.0393(6) Uani 1 1 d . . . H42A H 0.7128 0.4663 0.2375 0.047 Uiso 1 1 calc R . . C43 C 0.65634(17) 0.35939(17) 0.22461(9) 0.0448(6) Uani 1 1 d . . . H43A H 0.6262 0.3564 0.2525 0.054 Uiso 1 1 calc R . . C44 C 0.64848(14) 0.29763(14) 0.19351(8) 0.0345(5) Uani 1 1 d . . . H44A H 0.6135 0.2525 0.2003 0.041 Uiso 1 1 calc R . . P10 P 0.34723(5) 0.42139(5) 0.05631(2) 0.0515(2) Uani 1 1 d D . . F10 F 0.32457(16) 0.51357(13) 0.06817(7) 0.0537(6) Uani 0.75 1 d P A 1 F11 F 0.44289(14) 0.43802(16) 0.07340(7) 0.0562(6) Uani 0.75 1 d P A 1 F12 F 0.32115(14) 0.39858(13) 0.10723(7) 0.0487(5) Uani 0.75 1 d P A 1 F13 F 0.25085(14) 0.40952(14) 0.04008(8) 0.0556(6) Uani 0.75 1 d P A 1 F14 F 0.37657(18) 0.44982(17) 0.00939(8) 0.0634(8) Uani 0.75 1 d PD A 1 F15 F 0.37047(15) 0.33043(14) 0.04643(8) 0.0521(6) Uani 0.75 1 d P A 1 F10' F 0.2785(9) 0.4766(9) 0.0759(4) 0.134(5) Uani 0.25 1 d P A 2 F12' F 0.2949(9) 0.3464(8) 0.0837(4) 0.159(5) Uani 0.25 1 d P A 2 F11' F 0.4189(10) 0.4075(9) 0.0844(4) 0.147(5) Uani 0.25 1 d P A 2 F13' F 0.2534(13) 0.3861(10) 0.0237(6) 0.175(6) Uani 0.25 1 d PU A 2 F14' F 0.3563(7) 0.4379(6) 0.0039(3) 0.105(4) Uani 0.25 1 d PDU A 2 F15' F 0.3719(10) 0.3347(7) 0.0308(5) 0.135(5) Uani 0.25 1 d PDU A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.02305(11) 0.03489(13) 0.01924(11) -0.00077(10) 0.00253(9) -0.00395(10) P1 0.0224(2) 0.0346(3) 0.0242(2) -0.0024(2) 0.0005(2) -0.0052(2) P2 0.0232(2) 0.0329(3) 0.0161(2) 0.00045(19) 0.00075(18) 0.0001(2) N1 0.0246(8) 0.0335(9) 0.0167(7) 0.0005(7) -0.0003(6) 0.0003(7) N2 0.0262(8) 0.0279(8) 0.0202(7) 0.0016(7) 0.0008(7) -0.0034(7) C1 0.0217(9) 0.0482(12) 0.0220(9) -0.0042(9) 0.0012(8) -0.0025(9) C2 0.0238(9) 0.0441(11) 0.0166(9) -0.0023(8) -0.0004(7) 0.0002(9) C3 0.0301(10) 0.0504(13) 0.0269(10) -0.0072(10) -0.0017(9) 0.0036(10) C4 0.0255(11) 0.0731(17) 0.0462(14) -0.0199(13) -0.0035(10) 0.0059(12) C5 0.0218(10) 0.0786(19) 0.0643(17) -0.0282(15) -0.0021(11) -0.0014(12) C6 0.0284(11) 0.0578(15) 0.0500(14) -0.0202(12) -0.0009(10) -0.0049(11) C7 0.0244(9) 0.0364(11) 0.0201(9) 0.0015(8) 0.0005(8) 0.0040(8) C8 0.0271(9) 0.0278(9) 0.0195(9) 0.0007(8) -0.0040(7) 0.0042(8) C9 0.0238(9) 0.0316(10) 0.0201(9) 0.0023(8) -0.0004(7) 0.0027(8) C10 0.0271(9) 0.0271(9) 0.0188(9) 0.0020(7) -0.0029(7) 0.0030(8) C11 0.0270(9) 0.0318(10) 0.0241(10) 0.0014(8) -0.0023(8) -0.0036(8) C12 0.0278(10) 0.0372(11) 0.0228(10) 0.0038(8) 0.0037(8) -0.0015(9) C13 0.0314(10) 0.0347(10) 0.0170(9) 0.0028(8) 0.0012(8) 0.0014(9) C14 0.0267(9) 0.0296(9) 0.0219(9) 0.0003(8) -0.0002(8) 0.0021(8) C15 0.0260(9) 0.0317(10) 0.0190(9) -0.0020(8) 0.0009(8) -0.0045(8) C16 0.0245(9) 0.0324(10) 0.0204(9) -0.0024(8) 0.0012(8) -0.0016(8) C17 0.0319(10) 0.0418(12) 0.0207(9) -0.0019(9) -0.0006(8) 0.0036(9) C18 0.0400(11) 0.0455(12) 0.0261(10) -0.0125(9) 0.0008(9) 0.0057(10) C19 0.0381(11) 0.0343(11) 0.0356(12) -0.0058(9) -0.0027(10) 0.0053(10) C20 0.0360(11) 0.0353(11) 0.0275(10) 0.0003(9) -0.0033(9) 0.0015(9) C21 0.0286(9) 0.0332(10) 0.0182(9) -0.0013(8) 0.0005(8) 0.0047(8) C22 0.0316(10) 0.0352(11) 0.0294(10) -0.0008(9) -0.0040(9) 0.0011(9) C23 0.0372(11) 0.0441(13) 0.0357(12) -0.0043(10) -0.0115(10) 0.0002(10) C24 0.0476(13) 0.0622(15) 0.0224(10) -0.0054(11) -0.0103(10) 0.0094(12) C25 0.0488(14) 0.0622(15) 0.0206(10) 0.0078(11) 0.0019(10) 0.0033(12) C26 0.0329(11) 0.0518(13) 0.0226(10) 0.0034(10) 0.0020(9) -0.0021(10) C27 0.0286(9) 0.0344(10) 0.0169(9) 0.0003(8) 0.0057(8) -0.0030(8) C28 0.0320(11) 0.0425(12) 0.0311(11) 0.0059(10) -0.0014(9) -0.0038(10) C29 0.0392(12) 0.0556(15) 0.0429(14) 0.0048(12) -0.0044(11) -0.0148(12) C30 0.0537(14) 0.0454(13) 0.0425(14) -0.0058(11) 0.0070(12) -0.0155(12) C31 0.0439(13) 0.0392(12) 0.0456(14) -0.0050(11) 0.0102(11) 0.0011(11) C32 0.0304(10) 0.0342(11) 0.0356(11) -0.0012(9) 0.0068(9) 0.0026(9) C33 0.0300(10) 0.0374(11) 0.0319(11) 0.0002(9) -0.0053(9) -0.0112(9) C34 0.0510(14) 0.0404(13) 0.0426(13) -0.0026(11) -0.0138(11) -0.0017(11) C35 0.0513(15) 0.0476(15) 0.0587(17) 0.0041(13) -0.0180(13) -0.0013(13) C36 0.0588(16) 0.0617(17) 0.0414(14) 0.0116(13) -0.0131(13) -0.0157(14) C37 0.0406(13) 0.0707(18) 0.0353(12) 0.0075(13) 0.0005(11) -0.0115(13) C38 0.0343(11) 0.0587(15) 0.0302(11) 0.0058(11) 0.0003(9) -0.0119(11) C39 0.0233(9) 0.0329(10) 0.0298(10) -0.0028(9) -0.0008(8) -0.0018(8) C40 0.0304(10) 0.0385(11) 0.0308(11) -0.0020(9) 0.0022(9) -0.0077(9) C41 0.0347(11) 0.0373(12) 0.0386(12) -0.0008(10) -0.0040(10) -0.0063(10) C42 0.0420(12) 0.0382(12) 0.0375(12) -0.0123(10) 0.0008(10) 0.0012(10) C43 0.0443(13) 0.0517(14) 0.0383(13) -0.0080(11) 0.0139(11) -0.0003(12) C44 0.0319(10) 0.0350(11) 0.0364(12) -0.0014(9) 0.0093(9) -0.0018(9) P10 0.0563(4) 0.0654(5) 0.0330(3) 0.0045(3) -0.0018(3) 0.0038(4) F10 0.0754(14) 0.0458(11) 0.0399(11) -0.0022(9) 0.0025(11) -0.0001(11) F11 0.0474(11) 0.0847(16) 0.0367(11) -0.0126(11) -0.0039(9) -0.0183(11) F12 0.0502(11) 0.0584(12) 0.0375(10) 0.0136(9) 0.0084(9) 0.0093(10) F13 0.0432(10) 0.0546(12) 0.0689(14) -0.0104(11) -0.0155(11) 0.0112(10) F14 0.0779(16) 0.0819(17) 0.0303(11) 0.0087(11) -0.0037(11) -0.0035(14) F15 0.0459(11) 0.0524(12) 0.0580(13) -0.0012(10) -0.0108(10) 0.0036(10) F10' 0.170(11) 0.162(11) 0.069(6) -0.018(7) 0.027(7) 0.040(10) F12' 0.193(10) 0.180(9) 0.104(7) 0.074(7) 0.043(7) 0.120(8) F11' 0.190(12) 0.200(13) 0.051(6) 0.011(7) -0.001(7) 0.100(10) F13' 0.199(11) 0.137(10) 0.190(12) -0.016(9) 0.078(9) 0.012(9) F14' 0.120(7) 0.138(8) 0.056(5) -0.012(5) -0.052(5) 0.036(6) F15' 0.133(9) 0.127(9) 0.146(10) 0.039(8) 0.025(8) 0.034(8) _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 2.1087(17) . ? Cu1 N2 2.1866(17) 5_655 ? Cu1 P2 2.2497(6) 5_655 ? Cu1 P1 2.2568(6) . ? P1 C1 1.812(2) . ? P1 C39 1.812(2) . ? P1 C33 1.832(2) . ? P2 C21 1.816(2) . ? P2 C27 1.817(2) . ? P2 C16 1.818(2) . ? P2 Cu1 2.2497(6) 5_655 ? N1 C7 1.283(3) . ? N1 C2 1.445(3) . ? N2 C14 1.278(3) . ? N2 C15 1.443(3) . ? N2 Cu1 2.1866(17) 5_655 ? C1 C6 1.394(3) . ? C1 C2 1.402(3) . ? C2 C3 1.393(3) . ? C3 C4 1.386(3) . ? C3 H3A 0.9500 . ? C4 C5 1.351(4) . ? C4 H4A 0.9500 . ? C5 C6 1.398(4) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C8 1.449(3) . ? C7 H7A 0.9500 . ? C8 C9 1.392(3) . ? C8 C13 1.402(3) . ? C9 C10 1.394(3) . ? C9 H9A 0.9500 . ? C10 C11 1.399(3) . ? C10 C14 1.468(3) . ? C11 C12 1.391(3) . ? C11 H11A 0.9500 . ? C12 C13 1.383(3) . ? C12 H12A 0.9500 . ? C13 H13A 0.9500 . ? C14 H14A 0.9500 . ? C15 C20 1.382(3) . ? C15 C16 1.407(3) . ? C16 C17 1.396(3) . ? C17 C18 1.397(3) . ? C17 H17A 0.9500 . ? C18 C19 1.378(3) . ? C18 H18A 0.9500 . ? C19 C20 1.399(3) . ? C19 H19A 0.9500 . ? C20 H20A 0.9500 . ? C21 C22 1.390(3) . ? C21 C26 1.393(3) . ? C22 C23 1.390(3) . ? C22 H22A 0.9500 . ? C23 C24 1.371(4) . ? C23 H23A 0.9500 . ? C24 C25 1.378(4) . ? C24 H24A 0.9500 . ? C25 C26 1.386(3) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C32 1.390(3) . ? C27 C28 1.392(3) . ? C28 C29 1.384(4) . ? C28 H28A 0.9500 . ? C29 C30 1.382(4) . ? C29 H29A 0.9500 . ? C30 C31 1.388(4) . ? C30 H30A 0.9500 . ? C31 C32 1.380(3) . ? C31 H31A 0.9500 . ? C32 H32A 0.9500 . ? C33 C34 1.372(3) . ? C33 C38 1.398(3) . ? C34 C35 1.392(4) . ? C34 H34A 0.9500 . ? C35 C36 1.372(4) . ? C35 H35A 0.9500 . ? C36 C37 1.363(4) . ? C36 H36A 0.9500 . ? C37 C38 1.385(4) . ? C37 H37A 0.9500 . ? C38 H38A 0.9500 . ? C39 C44 1.386(3) . ? C39 C40 1.395(3) . ? C40 C41 1.385(3) . ? C40 H40A 0.9500 . ? C41 C42 1.381(3) . ? C41 H41A 0.9500 . ? C42 C43 1.369(4) . ? C42 H42A 0.9500 . ? C43 C44 1.385(3) . ? C43 H43A 0.9500 . ? C44 H44A 0.9500 . ? P10 F11' 1.411(14) . ? P10 F10' 1.526(13) . ? P10 F14 1.536(2) . ? P10 F14' 1.579(8) . ? P10 F15 1.585(2) . ? P10 F13 1.590(2) . ? P10 F11 1.599(2) . ? P10 F12 1.605(2) . ? P10 F10 1.614(2) . ? P10 F15' 1.674(14) . ? P10 F12' 1.698(13) . ? P10 F13' 1.85(2) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Cu1 N2 137.58(6) . 5_655 ? N1 Cu1 P2 124.24(5) . 5_655 ? N2 Cu1 P2 81.84(5) 5_655 5_655 ? N1 Cu1 P1 83.70(5) . . ? N2 Cu1 P1 106.25(5) 5_655 . ? P2 Cu1 P1 128.77(2) 5_655 . ? C1 P1 C39 106.94(10) . . ? C1 P1 C33 104.79(10) . . ? C39 P1 C33 104.86(10) . . ? C1 P1 Cu1 96.62(8) . . ? C39 P1 Cu1 127.42(7) . . ? C33 P1 Cu1 113.62(7) . . ? C21 P2 C27 105.20(10) . . ? C21 P2 C16 103.77(9) . . ? C27 P2 C16 106.16(10) . . ? C21 P2 Cu1 127.21(7) . 5_655 ? C27 P2 Cu1 115.51(6) . 5_655 ? C16 P2 Cu1 95.92(7) . 5_655 ? C7 N1 C2 115.10(17) . . ? C7 N1 Cu1 133.78(14) . . ? C2 N1 Cu1 110.54(12) . . ? C14 N2 C15 115.67(17) . . ? C14 N2 Cu1 137.24(14) . 5_655 ? C15 N2 Cu1 106.74(12) . 5_655 ? C6 C1 C2 118.5(2) . . ? C6 C1 P1 125.19(19) . . ? C2 C1 P1 116.25(15) . . ? C3 C2 C1 120.4(2) . . ? C3 C2 N1 121.2(2) . . ? C1 C2 N1 118.49(18) . . ? C4 C3 C2 119.7(2) . . ? C4 C3 H3A 120.1 . . ? C2 C3 H3A 120.1 . . ? C5 C4 C3 120.4(2) . . ? C5 C4 H4A 119.8 . . ? C3 C4 H4A 119.8 . . ? C4 C5 C6 121.0(2) . . ? C4 C5 H5A 119.5 . . ? C6 C5 H5A 119.5 . . ? C1 C6 C5 119.9(3) . . ? C1 C6 H6A 120.1 . . ? C5 C6 H6A 120.1 . . ? N1 C7 C8 127.13(19) . . ? N1 C7 H7A 116.4 . . ? C8 C7 H7A 116.4 . . ? C9 C8 C13 118.69(19) . . ? C9 C8 C7 115.69(18) . . ? C13 C8 C7 125.61(18) . . ? C8 C9 C10 121.17(19) . . ? C8 C9 H9A 119.4 . . ? C10 C9 H9A 119.4 . . ? C9 C10 C11 119.20(18) . . ? C9 C10 C14 116.41(18) . . ? C11 C10 C14 124.39(18) . . ? C12 C11 C10 119.81(19) . . ? C12 C11 H11A 120.1 . . ? C10 C11 H11A 120.1 . . ? C13 C12 C11 120.50(19) . . ? C13 C12 H12A 119.8 . . ? C11 C12 H12A 119.8 . . ? C12 C13 C8 120.43(19) . . ? C12 C13 H13A 119.8 . . ? C8 C13 H13A 119.8 . . ? N2 C14 C10 125.40(19) . . ? N2 C14 H14A 117.3 . . ? C10 C14 H14A 117.3 . . ? C20 C15 C16 120.95(19) . . ? C20 C15 N2 121.37(18) . . ? C16 C15 N2 117.61(18) . . ? C17 C16 C15 118.52(19) . . ? C17 C16 P2 124.86(16) . . ? C15 C16 P2 116.30(15) . . ? C16 C17 C18 120.6(2) . . ? C16 C17 H17A 119.7 . . ? C18 C17 H17A 119.7 . . ? C19 C18 C17 119.9(2) . . ? C19 C18 H18A 120.0 . . ? C17 C18 H18A 120.0 . . ? C18 C19 C20 120.5(2) . . ? C18 C19 H19A 119.7 . . ? C20 C19 H19A 119.7 . . ? C15 C20 C19 119.5(2) . . ? C15 C20 H20A 120.3 . . ? C19 C20 H20A 120.3 . . ? C22 C21 C26 119.40(19) . . ? C22 C21 P2 118.36(16) . . ? C26 C21 P2 122.21(17) . . ? C21 C22 C23 120.2(2) . . ? C21 C22 H22A 119.9 . . ? C23 C22 H22A 119.9 . . ? C24 C23 C22 119.9(2) . . ? C24 C23 H23A 120.0 . . ? C22 C23 H23A 120.0 . . ? C23 C24 C25 120.5(2) . . ? C23 C24 H24A 119.8 . . ? C25 C24 H24A 119.8 . . ? C24 C25 C26 120.2(2) . . ? C24 C25 H25A 119.9 . . ? C26 C25 H25A 119.9 . . ? C25 C26 C21 119.8(2) . . ? C25 C26 H26A 120.1 . . ? C21 C26 H26A 120.1 . . ? C32 C27 C28 118.4(2) . . ? C32 C27 P2 119.62(16) . . ? C28 C27 P2 121.53(17) . . ? C29 C28 C27 120.9(2) . . ? C29 C28 H28A 119.6 . . ? C27 C28 H28A 119.6 . . ? C30 C29 C28 120.1(2) . . ? C30 C29 H29A 120.0 . . ? C28 C29 H29A 120.0 . . ? C29 C30 C31 119.5(2) . . ? C29 C30 H30A 120.2 . . ? C31 C30 H30A 120.2 . . ? C32 C31 C30 120.3(2) . . ? C32 C31 H31A 119.9 . . ? C30 C31 H31A 119.9 . . ? C31 C32 C27 120.8(2) . . ? C31 C32 H32A 119.6 . . ? C27 C32 H32A 119.6 . . ? C34 C33 C38 119.7(2) . . ? C34 C33 P1 118.64(19) . . ? C38 C33 P1 121.08(18) . . ? C33 C34 C35 120.1(3) . . ? C33 C34 H34A 120.0 . . ? C35 C34 H34A 120.0 . . ? C36 C35 C34 119.7(3) . . ? C36 C35 H35A 120.1 . . ? C34 C35 H35A 120.1 . . ? C37 C36 C35 120.8(3) . . ? C37 C36 H36A 119.6 . . ? C35 C36 H36A 119.6 . . ? C36 C37 C38 120.3(3) . . ? C36 C37 H37A 119.9 . . ? C38 C37 H37A 119.9 . . ? C37 C38 C33 119.4(2) . . ? C37 C38 H38A 120.3 . . ? C33 C38 H38A 120.3 . . ? C44 C39 C40 118.8(2) . . ? C44 C39 P1 118.49(17) . . ? C40 C39 P1 122.68(17) . . ? C41 C40 C39 120.1(2) . . ? C41 C40 H40A 119.9 . . ? C39 C40 H40A 119.9 . . ? C42 C41 C40 120.5(2) . . ? C42 C41 H41A 119.7 . . ? C40 C41 H41A 119.7 . . ? C43 C42 C41 119.4(2) . . ? C43 C42 H42A 120.3 . . ? C41 C42 H42A 120.3 . . ? C42 C43 C44 120.9(2) . . ? C42 C43 H43A 119.5 . . ? C44 C43 H43A 119.5 . . ? C43 C44 C39 120.2(2) . . ? C43 C44 H44A 119.9 . . ? C39 C44 H44A 119.9 . . ? F11' P10 F10' 115.5(7) . . ? F11' P10 F14 110.3(6) . . ? F10' P10 F14 111.5(5) . . ? F11' P10 F14' 122.3(7) . . ? F10' P10 F14' 109.3(6) . . ? F11' P10 F15 76.8(6) . . ? F10' P10 F15 143.8(6) . . ? F14 P10 F15 93.44(15) . . ? F14' P10 F15 88.0(4) . . ? F11' P10 F13 154.9(6) . . ? F10' P10 F13 61.7(5) . . ? F14 P10 F13 92.71(14) . . ? F14' P10 F13 79.1(4) . . ? F15 P10 F13 92.40(12) . . ? F10' P10 F11 115.5(5) . . ? F14 P10 F11 87.37(14) . . ? F14' P10 F11 101.3(4) . . ? F15 P10 F11 90.59(13) . . ? F13 P10 F11 177.00(14) . . ? F11' P10 F12 67.0(6) . . ? F10' P10 F12 67.0(5) . . ? F14 P10 F12 174.77(15) . . ? F14' P10 F12 169.7(4) . . ? F15 P10 F12 90.27(13) . . ? F13 P10 F12 90.82(13) . . ? F11 P10 F12 88.91(12) . . ? F11' P10 F10 101.6(6) . . ? F14 P10 F10 88.18(14) . . ? F14' P10 F10 93.9(4) . . ? F15 P10 F10 178.01(13) . . ? F13 P10 F10 88.67(13) . . ? F11 P10 F10 88.33(13) . . ? F12 P10 F10 88.03(12) . . ? F11' P10 F15' 86.7(8) . . ? F10' P10 F15' 148.5(8) . . ? F14 P10 F15' 77.8(5) . . ? F14' P10 F15' 71.7(6) . . ? F13 P10 F15' 88.5(5) . . ? F11 P10 F15' 94.4(5) . . ? F12 P10 F15' 106.1(5) . . ? F10 P10 F15' 165.6(5) . . ? F11' P10 F12' 88.8(8) . . ? F10' P10 F12' 85.7(7) . . ? F14 P10 F12' 143.3(5) . . ? F14' P10 F12' 129.7(6) . . ? F15 P10 F12' 59.7(4) . . ? F13 P10 F12' 66.3(4) . . ? F11 P10 F12' 115.1(4) . . ? F10 P10 F12' 119.4(4) . . ? F15' P10 F12' 72.1(6) . . ? F11' P10 F13' 151.9(9) . . ? F10' P10 F13' 80.4(7) . . ? F14 P10 F13' 82.1(6) . . ? F14' P10 F13' 67.3(7) . . ? F15 P10 F13' 77.3(5) . . ? F11 P10 F13' 163.4(5) . . ? F12 P10 F13' 102.3(6) . . ? F10 P10 F13' 104.0(5) . . ? F15' P10 F13' 70.9(7) . . ? F12' P10 F13' 68.6(7) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.064 _refine_diff_density_min -1.142 _refine_diff_density_rms 0.088 data_usp113 _database_code_depnum_ccdc_archive 'CCDC 907592' #TrackingRef 'USP113.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C86 H66 Cu2 N6 O4 P4, 2(F6 P), 6(C H2 Cl2)' _chemical_formula_sum 'C92 H78 Cl12 Cu2 F12 N6 O4 P6' _chemical_formula_weight 2297.92 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall -P2ybc 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 11.5785(8) _cell_length_b 20.7404(14) _cell_length_c 20.7983(15) _cell_angle_alpha 90.00 _cell_angle_beta 104.562(3) _cell_angle_gamma 90.00 _cell_volume 4834.1(6) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 9350 _cell_measurement_theta_min 3.20 _cell_measurement_theta_max 28.99 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.579 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2328 _exptl_absorpt_coefficient_mu 0.949 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8113 _exptl_absorpt_correction_T_max 0.9280 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 99834 _diffrn_reflns_av_R_equivalents 0.0360 _diffrn_reflns_av_sigmaI/netI 0.0252 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.96 _diffrn_reflns_theta_max 28.00 _reflns_number_total 11653 _reflns_number_gt 9437 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1273P)^2^+11.3324P] 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 11653 _refine_ls_number_parameters 632 _refine_ls_number_restraints 13 _refine_ls_R_factor_all 0.0848 _refine_ls_R_factor_gt 0.0654 _refine_ls_wR_factor_ref 0.2298 _refine_ls_wR_factor_gt 0.2034 _refine_ls_goodness_of_fit_ref 1.151 _refine_ls_restrained_S_all 1.151 _refine_ls_shift/su_max 0.011 _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 0.01982(3) 0.895553(15) 0.369633(15) 0.01766(7) Uani 1 1 d . . . P1 P 0.00777(6) 0.79744(3) 0.32356(3) 0.01971(14) Uani 1 1 d . . . P2 P 0.06311(6) 1.02132(3) 0.69637(3) 0.01789(13) Uani 1 1 d . . . N1 N 0.25077(19) 0.85791(11) 0.34020(11) 0.0220(5) Uani 1 1 d . . . H1A H 0.2527 0.8393 0.3785 0.026 Uiso 1 1 calc R . . N2 N 0.18046(18) 0.93364(10) 0.42959(10) 0.0171(4) Uani 1 1 d . . . N3 N 0.06519(18) 0.93979(10) 0.57258(10) 0.0180(5) Uani 1 1 d . . . H3B H 0.1258 0.9620 0.5963 0.022 Uiso 1 1 calc R . . O1 O 0.30590(17) 0.95077(10) 0.29709(9) 0.0270(5) Uani 1 1 d . . . O2 O -0.01530(15) 0.90356(9) 0.46699(9) 0.0188(4) Uani 1 1 d . . . C1 C 0.1090(2) 0.78554(13) 0.26935(13) 0.0216(6) Uani 1 1 d . . . C2 C 0.2175(2) 0.81875(14) 0.28227(13) 0.0229(6) Uani 1 1 d . . . C3 C 0.2927(3) 0.81343(16) 0.23977(15) 0.0298(7) Uani 1 1 d . . . H3A H 0.3655 0.8369 0.2486 0.036 Uiso 1 1 calc R . . C4 C 0.2609(3) 0.77386(16) 0.18455(15) 0.0332(7) Uani 1 1 d . . . H4A H 0.3115 0.7706 0.1551 0.040 Uiso 1 1 calc R . . C5 C 0.1550(3) 0.73881(15) 0.17192(15) 0.0311(7) Uani 1 1 d . . . H5A H 0.1342 0.7109 0.1345 0.037 Uiso 1 1 calc R . . C6 C 0.0804(3) 0.74474(14) 0.21391(14) 0.0256(6) Uani 1 1 d . . . H6A H 0.0083 0.7207 0.2051 0.031 Uiso 1 1 calc R . . C7 C 0.2796(2) 0.92098(14) 0.34177(13) 0.0210(6) Uani 1 1 d . . . C8 C 0.2706(2) 0.95396(13) 0.40519(12) 0.0184(5) Uani 1 1 d . . . C9 C 0.3475(2) 1.00307(13) 0.43399(12) 0.0203(5) Uani 1 1 d . . . H9A H 0.4081 1.0177 0.4141 0.024 Uiso 1 1 calc R . . C10 C 0.3339(2) 1.03016(13) 0.49228(13) 0.0224(6) Uani 1 1 d . . . H10A H 0.3852 1.0639 0.5133 0.027 Uiso 1 1 calc R . . C11 C 0.2443(2) 1.00731(13) 0.51975(12) 0.0207(5) Uani 1 1 d . . . H11A H 0.2344 1.0244 0.5604 0.025 Uiso 1 1 calc R . . C12 C 0.1695(2) 0.95909(12) 0.48689(12) 0.0170(5) Uani 1 1 d . . . C13 C 0.0638(2) 0.93137(12) 0.50820(12) 0.0167(5) Uani 1 1 d . . . C14 C -0.0187(2) 0.91737(12) 0.60728(12) 0.0182(5) Uani 1 1 d . . . C15 C -0.0204(2) 0.94711(12) 0.66841(12) 0.0176(5) Uani 1 1 d . . . C16 C -0.1033(2) 0.92476(13) 0.70179(13) 0.0209(5) Uani 1 1 d . . . H16A H -0.1056 0.9438 0.7430 0.025 Uiso 1 1 calc R . . C17 C -0.1824(2) 0.87537(14) 0.67599(14) 0.0244(6) Uani 1 1 d . . . H17A H -0.2391 0.8615 0.6991 0.029 Uiso 1 1 calc R . . C18 C -0.1785(2) 0.84630(13) 0.61661(13) 0.0239(6) Uani 1 1 d . . . H18A H -0.2322 0.8122 0.5993 0.029 Uiso 1 1 calc R . . C19 C -0.0967(2) 0.86671(13) 0.58237(13) 0.0215(6) Uani 1 1 d . . . H19A H -0.0937 0.8462 0.5420 0.026 Uiso 1 1 calc R . . C20 C 0.2171(2) 1.00252(14) 0.69862(12) 0.0218(6) Uani 1 1 d . . . C21 C 0.2621(2) 0.93986(15) 0.70891(13) 0.0255(6) Uani 1 1 d . . . H21A H 0.2118 0.9055 0.7152 0.031 Uiso 1 1 calc R . . C22 C 0.3803(3) 0.92773(17) 0.70995(16) 0.0347(8) Uani 1 1 d . . . H22A H 0.4103 0.8849 0.7163 0.042 Uiso 1 1 calc R . . C23 C 0.4546(3) 0.97733(19) 0.70187(16) 0.0376(8) Uani 1 1 d . . . H23A H 0.5350 0.9686 0.7015 0.045 Uiso 1 1 calc R . . C24 C 0.4112(3) 1.04053(18) 0.69422(15) 0.0339(7) Uani 1 1 d . . . H24A H 0.4633 1.0749 0.6904 0.041 Uiso 1 1 calc R . . C25 C 0.2930(2) 1.05350(15) 0.69210(13) 0.0266(6) Uani 1 1 d . . . H25A H 0.2636 1.0964 0.6863 0.032 Uiso 1 1 calc R . . C26 C 0.0697(2) 1.03114(13) 0.78475(13) 0.0225(6) Uani 1 1 d . . . C27 C 0.1759(3) 1.02168(16) 0.83356(14) 0.0289(7) Uani 1 1 d . . . H27A H 0.2435 1.0041 0.8217 0.035 Uiso 1 1 calc R . . C28 C 0.1833(3) 1.03789(18) 0.89945(15) 0.0357(8) Uani 1 1 d . . . H28A H 0.2557 1.0314 0.9325 0.043 Uiso 1 1 calc R . . C29 C 0.0851(3) 1.06347(17) 0.91666(15) 0.0373(8) Uani 1 1 d . . . H29A H 0.0905 1.0752 0.9615 0.045 Uiso 1 1 calc R . . C30 C -0.0204(3) 1.07212(16) 0.86938(14) 0.0309(7) Uani 1 1 d . . . H30A H -0.0879 1.0890 0.8818 0.037 Uiso 1 1 calc R . . C31 C -0.0286(2) 1.05611(14) 0.80315(13) 0.0248(6) Uani 1 1 d . . . H31A H -0.1016 1.0623 0.7706 0.030 Uiso 1 1 calc R . . C32 C -0.1411(2) 0.78380(14) 0.27022(15) 0.0274(6) Uani 1 1 d . . . C33 C -0.2275(3) 0.75461(18) 0.29524(18) 0.0399(8) Uani 1 1 d . . . H33A H -0.2065 0.7356 0.3382 0.048 Uiso 1 1 calc R . . C34 C -0.3448(3) 0.7529(2) 0.2579(2) 0.0573(11) Uani 1 1 d . . . H34A H -0.4036 0.7317 0.2750 0.069 Uiso 1 1 calc R . . C35 C -0.3771(3) 0.7817(2) 0.1960(2) 0.0534(11) Uani 1 1 d . . . H35A H -0.4581 0.7818 0.1712 0.064 Uiso 1 1 calc R . . C36 C -0.2909(3) 0.81031(19) 0.17058(19) 0.0464(10) Uani 1 1 d . . . H36A H -0.3121 0.8290 0.1275 0.056 Uiso 1 1 calc R . . C37 C -0.1747(3) 0.81196(16) 0.20726(16) 0.0339(8) Uani 1 1 d . . . H37A H -0.1161 0.8325 0.1896 0.041 Uiso 1 1 calc R . . C38 C 0.0359(2) 0.72767(13) 0.37828(13) 0.0227(6) Uani 1 1 d . . . C39 C 0.0802(3) 0.73757(15) 0.44642(14) 0.0309(7) Uani 1 1 d . . . H39A H 0.0938 0.7801 0.4637 0.037 Uiso 1 1 calc R . . C40 C 0.1043(4) 0.68459(17) 0.48877(16) 0.0407(9) Uani 1 1 d . . . H40A H 0.1363 0.6911 0.5350 0.049 Uiso 1 1 calc R . . C41 C 0.0823(4) 0.62318(17) 0.46452(17) 0.0410(8) Uani 1 1 d . . . H41A H 0.0982 0.5875 0.4941 0.049 Uiso 1 1 calc R . . C42 C 0.0365(3) 0.61288(16) 0.39647(17) 0.0380(8) Uani 1 1 d . . . H42A H 0.0206 0.5704 0.3796 0.046 Uiso 1 1 calc R . . C43 C 0.0147(3) 0.66498(15) 0.35416(15) 0.0315(7) Uani 1 1 d . . . H43A H -0.0151 0.6581 0.3078 0.038 Uiso 1 1 calc R . . P10 P -0.59213(8) 0.68201(4) 0.04867(4) 0.0367(2) Uani 1 1 d . . . F10 F -0.4605(2) 0.69753(18) 0.04337(17) 0.0834(10) Uani 1 1 d . . . F11 F -0.5720(2) 0.60821(12) 0.03877(17) 0.0718(9) Uani 1 1 d . . . F12 F -0.6452(2) 0.69152(14) -0.02990(10) 0.0607(7) Uani 1 1 d . . . F13 F -0.6090(2) 0.75630(11) 0.05882(11) 0.0518(6) Uani 1 1 d . . . F14 F -0.5447(3) 0.67503(13) 0.12727(12) 0.0660(8) Uani 1 1 d . . . F15 F -0.72424(18) 0.66757(11) 0.05564(11) 0.0448(5) Uani 1 1 d . . . C100 C -0.3487(5) 0.7393(3) 0.4429(3) 0.0775(15) Uani 1 1 d . . . H10B H -0.4068 0.7360 0.4705 0.093 Uiso 1 1 calc R . . H10C H -0.3781 0.7123 0.4029 0.093 Uiso 1 1 calc R . . Cl1 Cl -0.3402(2) 0.81988(7) 0.41856(8) 0.1193(6) Uani 1 1 d . . . Cl2 Cl -0.21223(18) 0.71038(9) 0.48742(9) 0.0999(6) Uani 1 1 d . . . C200 C -0.3620(6) 1.1407(3) 0.0747(4) 0.092(2) Uani 1 1 d . . . H20A H -0.2844 1.1196 0.0770 0.110 Uiso 1 1 calc R . . H20B H -0.3758 1.1731 0.0387 0.110 Uiso 1 1 calc R . . Cl3 Cl -0.35648(16) 1.17878(10) 0.14904(9) 0.0994(6) Uani 1 1 d . . . Cl4 Cl -0.47406(19) 1.08355(11) 0.05657(13) 0.1234(7) Uani 1 1 d . . . C300 C -0.3531(7) 0.4926(5) 0.3487(3) 0.069(2) Uani 0.636(3) 1 d P A 1 H30B H -0.3362 0.4781 0.3066 0.083 Uiso 0.636(3) 1 calc PR A 1 H30C H -0.4335 0.5124 0.3375 0.083 Uiso 0.636(3) 1 calc PR A 1 Cl5 Cl -0.2522(3) 0.5497(2) 0.3831(2) 0.1636(15) Uani 0.636(3) 1 d PU A 1 Cl6 Cl -0.3559(4) 0.4210(2) 0.40129(17) 0.1401(14) Uani 0.636(3) 1 d PU A 1 C30' C -0.345(3) 0.5252(10) 0.3541(9) 0.179(8) Uani 0.364(3) 1 d PDU A 2 H30D H -0.3531 0.4953 0.3162 0.215 Uiso 0.364(3) 1 calc PR A 2 H30E H -0.4278 0.5369 0.3546 0.215 Uiso 0.364(3) 1 calc PR A 2 Cl5' Cl -0.2949(6) 0.5881(4) 0.3301(4) 0.175(3) Uani 0.364(3) 1 d P A 2 Cl6' Cl -0.2994(7) 0.4764(5) 0.4221(3) 0.188(3) Uani 0.364(3) 1 d PDU A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.01750(13) 0.02114(14) 0.01353(13) -0.00209(11) 0.00240(10) -0.00255(11) P1 0.0195(3) 0.0230(3) 0.0170(3) -0.0046(2) 0.0053(2) -0.0034(2) P2 0.0174(3) 0.0233(3) 0.0124(3) -0.0002(2) 0.0029(2) -0.0021(2) N1 0.0221(9) 0.0291(11) 0.0151(9) -0.0031(8) 0.0051(8) -0.0042(9) N2 0.0154(8) 0.0211(9) 0.0135(9) 0.0013(7) 0.0016(7) -0.0005(8) N3 0.0164(8) 0.0215(9) 0.0155(9) -0.0005(8) 0.0028(7) -0.0037(8) O1 0.0272(8) 0.0370(10) 0.0195(8) 0.0000(8) 0.0111(7) -0.0063(8) O2 0.0180(7) 0.0239(8) 0.0141(8) -0.0025(6) 0.0035(6) -0.0030(7) C1 0.0231(11) 0.0255(12) 0.0171(11) -0.0016(9) 0.0065(9) -0.0001(10) C2 0.0242(11) 0.0288(13) 0.0155(11) -0.0042(10) 0.0045(9) -0.0014(10) C3 0.0253(12) 0.0409(15) 0.0261(13) -0.0063(12) 0.0117(10) -0.0043(12) C4 0.0347(13) 0.0402(16) 0.0298(13) -0.0081(12) 0.0175(11) -0.0039(12) C5 0.0395(14) 0.0328(14) 0.0233(12) -0.0094(11) 0.0123(11) -0.0027(12) C6 0.0292(12) 0.0252(12) 0.0232(12) -0.0047(10) 0.0081(10) -0.0041(10) C7 0.0142(9) 0.0316(13) 0.0172(11) -0.0037(10) 0.0036(8) -0.0031(9) C8 0.0160(10) 0.0249(11) 0.0131(10) 0.0008(9) 0.0013(8) 0.0000(9) C9 0.0156(10) 0.0277(12) 0.0176(11) 0.0004(9) 0.0040(9) -0.0037(9) C10 0.0192(10) 0.0241(12) 0.0222(12) -0.0022(10) 0.0020(9) -0.0049(9) C11 0.0196(10) 0.0257(12) 0.0153(11) -0.0018(9) 0.0018(9) -0.0026(10) C12 0.0159(10) 0.0211(11) 0.0129(10) 0.0009(9) 0.0017(8) -0.0012(9) C13 0.0170(10) 0.0176(10) 0.0158(10) 0.0009(8) 0.0047(8) 0.0023(8) C14 0.0185(10) 0.0223(11) 0.0144(10) 0.0014(9) 0.0050(8) -0.0016(9) C15 0.0163(10) 0.0233(11) 0.0130(10) 0.0019(9) 0.0030(8) -0.0005(9) C16 0.0213(11) 0.0252(12) 0.0169(11) 0.0040(9) 0.0062(9) 0.0004(9) C17 0.0225(11) 0.0279(12) 0.0231(12) 0.0097(10) 0.0061(9) -0.0013(10) C18 0.0254(12) 0.0231(12) 0.0218(12) 0.0034(10) 0.0030(10) -0.0059(10) C19 0.0240(11) 0.0225(11) 0.0170(11) 0.0024(9) 0.0032(9) -0.0027(10) C20 0.0194(10) 0.0338(13) 0.0116(10) -0.0027(10) 0.0028(8) -0.0042(10) C21 0.0202(11) 0.0351(14) 0.0197(12) 0.0027(11) 0.0023(9) 0.0005(11) C22 0.0248(13) 0.0450(17) 0.0336(15) 0.0060(13) 0.0061(11) 0.0067(12) C23 0.0189(12) 0.060(2) 0.0344(15) 0.0033(15) 0.0074(11) -0.0009(13) C24 0.0222(12) 0.0521(18) 0.0257(13) -0.0002(13) 0.0031(10) -0.0134(13) C25 0.0238(12) 0.0350(14) 0.0192(12) -0.0040(11) 0.0021(10) -0.0081(11) C26 0.0251(11) 0.0273(12) 0.0148(11) -0.0010(9) 0.0044(9) -0.0035(10) C27 0.0267(12) 0.0420(16) 0.0166(12) -0.0017(11) 0.0030(10) -0.0001(12) C28 0.0356(15) 0.0517(18) 0.0161(12) -0.0043(12) -0.0002(11) -0.0026(14) C29 0.0492(17) 0.0450(17) 0.0175(12) -0.0097(12) 0.0081(12) -0.0050(15) C30 0.0361(13) 0.0376(15) 0.0220(12) -0.0068(11) 0.0128(11) -0.0002(12) C31 0.0279(12) 0.0302(13) 0.0170(11) -0.0027(10) 0.0069(10) -0.0001(11) C32 0.0222(11) 0.0304(13) 0.0287(13) -0.0134(11) 0.0047(10) -0.0020(11) C33 0.0283(13) 0.0526(19) 0.0403(16) -0.0173(15) 0.0116(12) -0.0098(14) C34 0.0291(15) 0.080(3) 0.064(2) -0.030(2) 0.0150(16) -0.0149(17) C35 0.0275(15) 0.073(2) 0.051(2) -0.0302(19) -0.0066(15) -0.0021(17) C36 0.0374(17) 0.053(2) 0.0394(18) -0.0196(16) -0.0074(15) 0.0039(16) C37 0.0304(14) 0.0351(15) 0.0304(15) -0.0104(12) -0.0034(12) -0.0003(12) C38 0.0240(11) 0.0246(12) 0.0215(11) -0.0023(10) 0.0093(9) -0.0035(10) C39 0.0411(15) 0.0285(13) 0.0234(13) -0.0064(11) 0.0086(11) -0.0040(12) C40 0.063(2) 0.0368(16) 0.0216(14) -0.0009(12) 0.0098(14) -0.0002(15) C41 0.064(2) 0.0331(15) 0.0301(15) 0.0040(13) 0.0192(14) 0.0014(15) C42 0.0587(19) 0.0263(14) 0.0331(15) -0.0029(12) 0.0193(14) -0.0042(14) C43 0.0446(15) 0.0282(13) 0.0228(12) -0.0037(11) 0.0108(12) -0.0022(12) P10 0.0368(4) 0.0395(4) 0.0333(4) -0.0085(3) 0.0078(3) -0.0057(3) F10 0.0458(12) 0.113(2) 0.096(2) -0.0274(18) 0.0263(13) -0.0228(15) F11 0.0443(13) 0.0559(14) 0.104(2) -0.0291(14) -0.0020(14) 0.0128(11) F12 0.0731(15) 0.0862(17) 0.0218(9) -0.0128(10) 0.0099(10) -0.0228(13) F13 0.0769(15) 0.0387(10) 0.0382(11) -0.0046(9) 0.0116(10) -0.0148(10) F14 0.0837(17) 0.0569(14) 0.0449(13) 0.0104(11) -0.0074(13) -0.0228(13) F15 0.0386(9) 0.0451(11) 0.0540(12) -0.0064(9) 0.0181(9) -0.0074(9) C100 0.088(3) 0.058(3) 0.100(4) -0.006(3) 0.048(3) -0.009(3) Cl1 0.2524(17) 0.0511(7) 0.0857(8) -0.0051(6) 0.1008(9) -0.0001(9) Cl2 0.1116(12) 0.0861(10) 0.0933(11) -0.0199(8) 0.0093(10) -0.0011(9) C200 0.075(3) 0.093(4) 0.113(4) 0.029(4) 0.034(3) -0.007(3) Cl3 0.0926(10) 0.1146(12) 0.0753(9) 0.0181(9) -0.0082(8) -0.0219(9) Cl4 0.1215(12) 0.1097(13) 0.1552(16) -0.0318(12) 0.0650(12) -0.0403(11) C300 0.060(4) 0.109(6) 0.034(3) -0.019(4) 0.007(3) 0.018(4) Cl5 0.0753(16) 0.185(3) 0.225(3) -0.125(3) 0.0277(19) -0.0087(19) Cl6 0.163(3) 0.178(3) 0.0948(18) 0.045(2) 0.0616(18) 0.060(3) C30' 0.100(11) 0.203(13) 0.221(13) -0.100(12) 0.016(12) -0.038(12) Cl5' 0.116(3) 0.252(7) 0.181(5) -0.135(4) 0.080(3) -0.087(4) Cl6' 0.200(5) 0.297(8) 0.069(3) 0.041(4) 0.035(3) 0.163(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 N2 2.115(2) . ? Cu1 O2 2.1697(19) . ? Cu1 P1 2.2386(7) . ? Cu1 P2 2.2619(7) 3_576 ? P1 C38 1.819(3) . ? P1 C32 1.822(3) . ? P1 C1 1.835(3) . ? P2 C20 1.815(3) . ? P2 C26 1.832(3) . ? P2 C15 1.833(3) . ? P2 Cu1 2.2619(7) 3_576 ? N1 C7 1.348(4) . ? N1 C2 1.424(3) . ? N1 H1A 0.8800 . ? N2 C8 1.338(3) . ? N2 C12 1.338(3) . ? N3 C13 1.346(3) . ? N3 C14 1.426(3) . ? N3 H3B 0.8800 . ? O1 C7 1.217(3) . ? O2 C13 1.229(3) . ? C1 C2 1.399(4) . ? C1 C6 1.401(4) . ? C2 C3 1.392(4) . ? C3 C4 1.384(4) . ? C3 H3A 0.9500 . ? C4 C5 1.393(4) . ? C4 H4A 0.9500 . ? C5 C6 1.379(4) . ? C5 H5A 0.9500 . ? C6 H6A 0.9500 . ? C7 C8 1.512(4) . ? C8 C9 1.386(4) . ? C9 C10 1.380(4) . ? C9 H9A 0.9500 . ? C10 C11 1.388(4) . ? C10 H10A 0.9500 . ? C11 C12 1.385(3) . ? C11 H11A 0.9500 . ? C12 C13 1.516(3) . ? C14 C19 1.397(4) . ? C14 C15 1.418(4) . ? C15 C16 1.397(4) . ? C16 C17 1.389(4) . ? C16 H16A 0.9500 . ? C17 C18 1.385(4) . ? C17 H17A 0.9500 . ? C18 C19 1.387(4) . ? C18 H18A 0.9500 . ? C19 H19A 0.9500 . ? C20 C21 1.397(4) . ? C20 C25 1.403(4) . ? C21 C22 1.386(4) . ? C21 H21A 0.9500 . ? C22 C23 1.378(5) . ? C22 H22A 0.9500 . ? C23 C24 1.398(5) . ? C23 H23A 0.9500 . ? C24 C25 1.384(4) . ? C24 H24A 0.9500 . ? C25 H25A 0.9500 . ? C26 C31 1.388(4) . ? C26 C27 1.398(4) . ? C27 C28 1.393(4) . ? C27 H27A 0.9500 . ? C28 C29 1.381(5) . ? C28 H28A 0.9500 . ? C29 C30 1.373(4) . ? C29 H29A 0.9500 . ? C30 C31 1.397(4) . ? C30 H30A 0.9500 . ? C31 H31A 0.9500 . ? C32 C33 1.379(5) . ? C32 C37 1.397(4) . ? C33 C34 1.385(5) . ? C33 H33A 0.9500 . ? C34 C35 1.384(6) . ? C34 H34A 0.9500 . ? C35 C36 1.375(6) . ? C35 H35A 0.9500 . ? C36 C37 1.371(5) . ? C36 H36A 0.9500 . ? C37 H37A 0.9500 . ? C38 C43 1.393(4) . ? C38 C39 1.396(4) . ? C39 C40 1.392(5) . ? C39 H39A 0.9500 . ? C40 C41 1.370(5) . ? C40 H40A 0.9500 . ? C41 C42 1.397(5) . ? C41 H41A 0.9500 . ? C42 C43 1.376(5) . ? C42 H42A 0.9500 . ? C43 H43A 0.9500 . ? P10 F11 1.570(3) . ? P10 F13 1.574(2) . ? P10 F10 1.588(3) . ? P10 F14 1.595(3) . ? P10 F15 1.601(2) . ? P10 F12 1.607(2) . ? C100 Cl2 1.726(6) . ? C100 Cl1 1.755(6) . ? C100 H10B 0.9900 . ? C100 H10C 0.9900 . ? C200 Cl3 1.723(8) . ? C200 Cl4 1.727(7) . ? C200 H20A 0.9900 . ? C200 H20B 0.9900 . ? C300 Cl5 1.690(9) . ? C300 Cl6 1.849(10) . ? C300 H30B 0.9900 . ? C300 H30C 0.9900 . ? C30' Cl5' 1.56(2) . ? C30' Cl6' 1.711(16) . ? C30' H30D 0.9900 . ? C30' H30E 0.9900 . ? 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 N2 Cu1 O2 76.38(8) . . ? N2 Cu1 P1 122.88(6) . . ? O2 Cu1 P1 117.57(5) . . ? N2 Cu1 P2 104.44(6) . 3_576 ? O2 Cu1 P2 110.95(5) . 3_576 ? P1 Cu1 P2 117.51(3) . 3_576 ? C38 P1 C32 104.50(13) . . ? C38 P1 C1 103.65(13) . . ? C32 P1 C1 104.91(13) . . ? C38 P1 Cu1 118.25(9) . . ? C32 P1 Cu1 110.45(10) . . ? C1 P1 Cu1 113.86(9) . . ? C20 P2 C26 101.86(12) . . ? C20 P2 C15 105.34(12) . . ? C26 P2 C15 107.29(12) . . ? C20 P2 Cu1 116.35(9) . 3_576 ? C26 P2 Cu1 115.36(9) . 3_576 ? C15 P2 Cu1 109.75(8) . 3_576 ? C7 N1 C2 125.9(2) . . ? C7 N1 H1A 117.0 . . ? C2 N1 H1A 117.0 . . ? C8 N2 C12 118.1(2) . . ? C8 N2 Cu1 123.24(16) . . ? C12 N2 Cu1 113.97(16) . . ? C13 N3 C14 128.4(2) . . ? C13 N3 H3B 115.8 . . ? C14 N3 H3B 115.8 . . ? C13 O2 Cu1 113.89(17) . . ? C2 C1 C6 118.0(3) . . ? C2 C1 P1 119.8(2) . . ? C6 C1 P1 122.1(2) . . ? C3 C2 C1 120.9(2) . . ? C3 C2 N1 120.2(2) . . ? C1 C2 N1 118.8(2) . . ? C4 C3 C2 119.7(3) . . ? C4 C3 H3A 120.1 . . ? C2 C3 H3A 120.1 . . ? C3 C4 C5 120.3(3) . . ? C3 C4 H4A 119.9 . . ? C5 C4 H4A 119.9 . . ? C6 C5 C4 119.7(3) . . ? C6 C5 H5A 120.1 . . ? C4 C5 H5A 120.1 . . ? C5 C6 C1 121.3(3) . . ? C5 C6 H6A 119.4 . . ? C1 C6 H6A 119.4 . . ? O1 C7 N1 125.6(3) . . ? O1 C7 C8 121.5(3) . . ? N1 C7 C8 112.9(2) . . ? N2 C8 C9 123.0(2) . . ? N2 C8 C7 114.8(2) . . ? C9 C8 C7 122.1(2) . . ? C10 C9 C8 118.5(2) . . ? C10 C9 H9A 120.8 . . ? C8 C9 H9A 120.8 . . ? C9 C10 C11 119.0(2) . . ? C9 C10 H10A 120.5 . . ? C11 C10 H10A 120.5 . . ? C12 C11 C10 118.9(2) . . ? C12 C11 H11A 120.6 . . ? C10 C11 H11A 120.6 . . ? N2 C12 C11 122.5(2) . . ? N2 C12 C13 112.0(2) . . ? C11 C12 C13 125.5(2) . . ? O2 C13 N3 125.1(2) . . ? O2 C13 C12 119.3(2) . . ? N3 C13 C12 115.6(2) . . ? C19 C14 C15 120.4(2) . . ? C19 C14 N3 121.1(2) . . ? C15 C14 N3 118.5(2) . . ? C16 C15 C14 117.9(2) . . ? C16 C15 P2 119.63(19) . . ? C14 C15 P2 121.65(19) . . ? C17 C16 C15 121.4(2) . . ? C17 C16 H16A 119.3 . . ? C15 C16 H16A 119.3 . . ? C18 C17 C16 120.0(3) . . ? C18 C17 H17A 120.0 . . ? C16 C17 H17A 120.0 . . ? C17 C18 C19 120.3(2) . . ? C17 C18 H18A 119.9 . . ? C19 C18 H18A 119.9 . . ? C18 C19 C14 120.0(2) . . ? C18 C19 H19A 120.0 . . ? C14 C19 H19A 120.0 . . ? C21 C20 C25 119.8(3) . . ? C21 C20 P2 122.0(2) . . ? C25 C20 P2 118.1(2) . . ? C22 C21 C20 120.0(3) . . ? C22 C21 H21A 120.0 . . ? C20 C21 H21A 120.0 . . ? C23 C22 C21 120.4(3) . . ? C23 C22 H22A 119.8 . . ? C21 C22 H22A 119.8 . . ? C22 C23 C24 119.8(3) . . ? C22 C23 H23A 120.1 . . ? C24 C23 H23A 120.1 . . ? C25 C24 C23 120.7(3) . . ? C25 C24 H24A 119.7 . . ? C23 C24 H24A 119.7 . . ? C24 C25 C20 119.2(3) . . ? C24 C25 H25A 120.4 . . ? C20 C25 H25A 120.4 . . ? C31 C26 C27 119.0(2) . . ? C31 C26 P2 119.21(19) . . ? C27 C26 P2 121.3(2) . . ? C28 C27 C26 120.4(3) . . ? C28 C27 H27A 119.8 . . ? C26 C27 H27A 119.8 . . ? C29 C28 C27 119.8(3) . . ? C29 C28 H28A 120.1 . . ? C27 C28 H28A 120.1 . . ? C30 C29 C28 120.4(3) . . ? C30 C29 H29A 119.8 . . ? C28 C29 H29A 119.8 . . ? C29 C30 C31 120.2(3) . . ? C29 C30 H30A 119.9 . . ? C31 C30 H30A 119.9 . . ? C26 C31 C30 120.2(3) . . ? C26 C31 H31A 119.9 . . ? C30 C31 H31A 119.9 . . ? C33 C32 C37 118.7(3) . . ? C33 C32 P1 120.2(2) . . ? C37 C32 P1 120.2(2) . . ? C32 C33 C34 120.2(4) . . ? C32 C33 H33A 119.9 . . ? C34 C33 H33A 119.9 . . ? C35 C34 C33 120.5(4) . . ? C35 C34 H34A 119.8 . . ? C33 C34 H34A 119.8 . . ? C36 C35 C34 119.5(3) . . ? C36 C35 H35A 120.2 . . ? C34 C35 H35A 120.2 . . ? C37 C36 C35 120.2(4) . . ? C37 C36 H36A 119.9 . . ? C35 C36 H36A 119.9 . . ? C36 C37 C32 120.9(3) . . ? C36 C37 H37A 119.5 . . ? C32 C37 H37A 119.5 . . ? C43 C38 C39 119.3(3) . . ? C43 C38 P1 122.0(2) . . ? C39 C38 P1 118.7(2) . . ? C40 C39 C38 119.4(3) . . ? C40 C39 H39A 120.3 . . ? C38 C39 H39A 120.3 . . ? C41 C40 C39 120.8(3) . . ? C41 C40 H40A 119.6 . . ? C39 C40 H40A 119.6 . . ? C40 C41 C42 120.2(3) . . ? C40 C41 H41A 119.9 . . ? C42 C41 H41A 119.9 . . ? C43 C42 C41 119.3(3) . . ? C43 C42 H42A 120.3 . . ? C41 C42 H42A 120.3 . . ? C42 C43 C38 121.0(3) . . ? C42 C43 H43A 119.5 . . ? C38 C43 H43A 119.5 . . ? F11 P10 F13 178.62(16) . . ? F11 P10 F10 90.69(18) . . ? F13 P10 F10 87.95(17) . . ? F11 P10 F14 91.24(17) . . ? F13 P10 F14 88.50(14) . . ? F10 P10 F14 90.01(17) . . ? F11 P10 F15 90.35(14) . . ? F13 P10 F15 91.00(14) . . ? F10 P10 F15 178.52(17) . . ? F14 P10 F15 88.92(14) . . ? F11 P10 F12 91.02(17) . . ? F13 P10 F12 89.29(14) . . ? F10 P10 F12 91.88(17) . . ? F14 P10 F12 177.03(17) . . ? F15 P10 F12 89.15(13) . . ? Cl2 C100 Cl1 112.1(3) . . ? Cl2 C100 H10B 109.2 . . ? Cl1 C100 H10B 109.2 . . ? Cl2 C100 H10C 109.2 . . ? Cl1 C100 H10C 109.2 . . ? H10B C100 H10C 107.9 . . ? Cl3 C200 Cl4 111.6(4) . . ? Cl3 C200 H20A 109.3 . . ? Cl4 C200 H20A 109.3 . . ? Cl3 C200 H20B 109.3 . . ? Cl4 C200 H20B 109.3 . . ? H20A C200 H20B 108.0 . . ? Cl5 C300 Cl6 115.2(4) . . ? Cl5 C300 H30B 108.5 . . ? Cl6 C300 H30B 108.5 . . ? Cl5 C300 H30C 108.5 . . ? Cl6 C300 H30C 108.5 . . ? H30B C300 H30C 107.5 . . ? Cl5' C30' Cl6' 134.1(16) . . ? Cl5' C30' H30D 103.7 . . ? Cl6' C30' H30D 103.7 . . ? Cl5' C30' H30E 103.7 . . ? Cl6' C30' H30E 103.7 . . ? H30D C30' H30E 105.3 . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 28.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.121 _refine_diff_density_min -1.561 _refine_diff_density_rms 0.179 data_tsq _database_code_depnum_ccdc_archive 'CCDC 907593' #TrackingRef 'squeeze.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C264 H204 Cu6 N12 P12' _chemical_formula_sum 'C264 H204 Cu6 N12 P12' _chemical_formula_weight 4297.30 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall -P2ybc 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 25.0441(18) _cell_length_b 40.832(3) _cell_length_c 33.763(2) _cell_angle_alpha 90.00 _cell_angle_beta 125.986(4) _cell_angle_gamma 90.00 _cell_volume 27937(3) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 2534 _cell_measurement_theta_min 3.71 _cell_measurement_theta_max 13.80 _exptl_crystal_description Plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.022 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8904 _exptl_absorpt_coefficient_mu 0.564 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9202 _exptl_absorpt_correction_T_max 0.9944 _exptl_absorpt_process_details sadabs _exptl_special_details ; This crystal was small and very weakly diffracting. Elongated exposure times were used over a very long data collection period. This is the best data we could obtain from our instrumentation & larger crystals were not obtained. Anions & solvent surrounding the main structure were very disordered and could not be located with accuracy, hence SQUEEZE was used. Due to the weak data, ellipsoid shapes of many carbon atoms were largely irregular upon going anisotropic. The worst of these were restrained with SIMU or ISOR restraints to prevent NPD's. Restraints were only used on ellipsoids, atom positions are stable & not restrained. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 540827 _diffrn_reflns_av_R_equivalents 0.3885 _diffrn_reflns_av_sigmaI/netI 0.4038 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -49 _diffrn_reflns_limit_k_max 49 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 41 _diffrn_reflns_theta_min 0.90 _diffrn_reflns_theta_max 25.75 _reflns_number_total 53443 _reflns_number_gt 15350 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1431P)^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_number_reflns 53443 _refine_ls_number_parameters 2647 _refine_ls_number_restraints 684 _refine_ls_R_factor_all 0.3106 _refine_ls_R_factor_gt 0.1259 _refine_ls_wR_factor_ref 0.3771 _refine_ls_wR_factor_gt 0.3152 _refine_ls_goodness_of_fit_ref 0.988 _refine_ls_restrained_S_all 0.988 _refine_ls_shift/su_max 0.044 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.47736(5) 0.24683(3) 0.19029(4) 0.0309(3) Uani 1 1 d . . . Cu2 Cu 0.66451(5) 0.08646(3) 0.39003(4) 0.0301(3) Uani 1 1 d . . . Cu3 Cu 0.98811(4) 0.14476(2) 0.42535(3) 0.0228(3) Uani 1 1 d . . . Cu4 Cu 1.06769(5) 0.24344(3) 0.26231(4) 0.0330(3) Uani 1 1 d . . . Cu5 Cu 0.88858(5) 0.06856(3) 0.09810(4) 0.0428(4) Uani 1 1 d . . . Cu6 Cu 0.55518(5) 0.13627(3) 0.03694(3) 0.0286(3) Uani 1 1 d . . . P10 P 0.45695(10) 0.27520(6) 0.12601(8) 0.0314(7) Uani 1 1 d . . . N10 N 0.5759(3) 0.24139(16) 0.2095(2) 0.0267(19) Uani 1 1 d . . . P11 P 0.73485(12) 0.04491(6) 0.42111(9) 0.0422(7) Uani 1 1 d . . . N11 N 0.6677(3) 0.08310(19) 0.3271(2) 0.035(2) Uani 1 1 d . . . C101 C 0.5397(4) 0.2833(2) 0.1440(3) 0.041(3) Uani 1 1 d . . . C102 C 0.5927(4) 0.2656(2) 0.1853(3) 0.036(3) Uani 1 1 d U . . C103 C 0.6562(4) 0.2733(2) 0.2032(3) 0.042(3) Uani 1 1 d . . . H10A H 0.6921 0.2634 0.2324 0.050 Uiso 1 1 calc R . . C104 C 0.6672(4) 0.2956(2) 0.1780(3) 0.055(3) Uani 1 1 d . . . H10B H 0.7112 0.3003 0.1893 0.066 Uiso 1 1 calc R . . C105 C 0.6188(4) 0.3102(2) 0.1394(3) 0.049(3) Uani 1 1 d U . . H10C H 0.6283 0.3246 0.1221 0.058 Uiso 1 1 calc R . . C106 C 0.5553(4) 0.3057(2) 0.1225(3) 0.039(3) Uani 1 1 d . . . H10D H 0.5214 0.3182 0.0955 0.047 Uiso 1 1 calc R . . C107 C 0.6171(4) 0.21596(19) 0.2323(3) 0.034(3) Uani 1 1 d U . . H10E H 0.6532 0.2139 0.2302 0.041 Uiso 1 1 calc R . . C108 C 0.6099(4) 0.1914(2) 0.2601(3) 0.030(2) Uani 1 1 d U . . C109 C 0.6410(4) 0.1620(2) 0.2663(3) 0.026(2) Uani 1 1 d U . . H10F H 0.6657 0.1582 0.2536 0.032 Uiso 1 1 calc R . . C110 C 0.6338(3) 0.13839(19) 0.2927(3) 0.024(2) Uani 1 1 d U . . C111 C 0.5937(4) 0.1457(2) 0.3077(3) 0.034(2) Uani 1 1 d U . . H11A H 0.5861 0.1287 0.3231 0.041 Uiso 1 1 calc R . . C112 C 0.5646(4) 0.1752(2) 0.3021(3) 0.035(2) Uani 1 1 d U . . H11B H 0.5390 0.1789 0.3141 0.043 Uiso 1 1 calc R . . C113 C 0.5733(4) 0.1992(2) 0.2787(3) 0.034(2) Uani 1 1 d U . . H11C H 0.5556 0.2205 0.2748 0.041 Uiso 1 1 calc R . . C114 C 0.6657(4) 0.1063(2) 0.2993(3) 0.025(2) Uani 1 1 d U . . H11D H 0.6854 0.1024 0.2828 0.030 Uiso 1 1 calc R . . C115 C 0.6943(4) 0.0508(2) 0.3236(3) 0.044(3) Uani 1 1 d U . . C116 C 0.7258(4) 0.0305(2) 0.3658(3) 0.043(2) Uani 1 1 d U . . C117 C 0.7473(4) 0.0004(2) 0.3629(3) 0.048(3) Uani 1 1 d U . . H11E H 0.7686 -0.0141 0.3900 0.058 Uiso 1 1 calc R . . C118 C 0.7376(4) -0.0081(2) 0.3212(4) 0.066(3) Uani 1 1 d . . . H11F H 0.7494 -0.0295 0.3182 0.080 Uiso 1 1 calc R . . C119 C 0.7106(5) 0.0134(3) 0.2816(4) 0.073(3) Uani 1 1 d . . . H11G H 0.7111 0.0078 0.2545 0.088 Uiso 1 1 calc R . . C120 C 0.6844(4) 0.0414(2) 0.2816(3) 0.034(3) Uani 1 1 d . . . H12A H 0.6594 0.0546 0.2529 0.041 Uiso 1 1 calc R . . C121 C 0.8283(4) 0.0527(2) 0.4689(3) 0.047(3) Uani 1 1 d U . . C122 C 0.8409(5) 0.0750(3) 0.5051(4) 0.073(5) Uani 1 1 d . . . H12B H 0.8067 0.0849 0.5053 0.087 Uiso 1 1 calc R . . C123 C 0.9068(6) 0.0813(3) 0.5405(5) 0.103(7) Uani 1 1 d . . . H12C H 0.9196 0.0965 0.5660 0.123 Uiso 1 1 calc R . . C124 C 0.9539(6) 0.0655(3) 0.5386(4) 0.090(5) Uani 1 1 d . . . H12D H 0.9988 0.0681 0.5657 0.108 Uiso 1 1 calc R . . C125 C 0.9410(5) 0.0470(4) 0.5017(4) 0.085(5) Uani 1 1 d . . . H12E H 0.9755 0.0398 0.4998 0.103 Uiso 1 1 calc R . . C126 C 0.8768(5) 0.0384(3) 0.4662(4) 0.075(4) Uani 1 1 d . . . H12F H 0.8657 0.0235 0.4408 0.090 Uiso 1 1 calc R . . C127 C 0.7107(4) 0.0076(2) 0.4382(3) 0.041(2) Uani 1 1 d U . . C128 C 0.6488(4) -0.0060(2) 0.4046(4) 0.050(3) Uani 1 1 d . . . H12G H 0.6213 0.0012 0.3716 0.060 Uiso 1 1 calc R . . C129 C 0.6291(5) -0.0307(2) 0.4223(4) 0.055(3) Uani 1 1 d U . . H12H H 0.5854 -0.0391 0.4017 0.066 Uiso 1 1 calc R . . C130 C 0.6710(4) -0.0432(2) 0.4682(4) 0.065(3) Uani 1 1 d . . . H13A H 0.6591 -0.0627 0.4765 0.078 Uiso 1 1 calc R . . C131 C 0.7326(4) -0.0278(2) 0.5045(3) 0.060(3) Uani 1 1 d U . . H13B H 0.7577 -0.0351 0.5374 0.072 Uiso 1 1 calc R . . C132 C 0.7565(4) -0.0009(2) 0.4906(3) 0.053(3) Uani 1 1 d U . . H13C H 0.7972 0.0100 0.5128 0.064 Uiso 1 1 calc R . . C133 C 0.4151(4) 0.2535(2) 0.0687(3) 0.035(2) Uani 1 1 d U . . C134 C 0.4332(4) 0.2546(3) 0.0374(3) 0.063(4) Uani 1 1 d . . . H13D H 0.4671 0.2690 0.0436 0.076 Uiso 1 1 calc R . . C135 C 0.3996(6) 0.2333(3) -0.0057(4) 0.096(4) Uani 1 1 d U . . H13E H 0.4151 0.2314 -0.0254 0.115 Uiso 1 1 calc R . . C136 C 0.3464(6) 0.2165(3) -0.0166(4) 0.096(4) Uani 1 1 d U . . H13F H 0.3226 0.2039 -0.0458 0.115 Uiso 1 1 calc R . . C137 C 0.3237(6) 0.2167(3) 0.0140(4) 0.088(4) Uani 1 1 d U . . H13G H 0.2863 0.2044 0.0058 0.106 Uiso 1 1 calc R . . C138 C 0.3605(5) 0.2366(2) 0.0574(3) 0.058(3) Uani 1 1 d U . . H13H H 0.3468 0.2380 0.0784 0.069 Uiso 1 1 calc R . . C139 C 0.4228(4) 0.3168(2) 0.1097(3) 0.047(2) Uani 1 1 d U . . C140 C 0.3669(5) 0.3259(2) 0.0618(4) 0.068(3) Uani 1 1 d U . . H14A H 0.3482 0.3101 0.0364 0.082 Uiso 1 1 calc R . . C141 C 0.3416(6) 0.3539(3) 0.0522(5) 0.091(4) Uani 1 1 d U . . H14B H 0.3028 0.3584 0.0204 0.109 Uiso 1 1 calc R . . C142 C 0.3684(5) 0.3773(3) 0.0857(4) 0.080(3) Uani 1 1 d U . . H14C H 0.3479 0.3982 0.0764 0.096 Uiso 1 1 calc R . . C143 C 0.4273(5) 0.3732(3) 0.1362(4) 0.079(3) Uani 1 1 d U . . H14D H 0.4469 0.3909 0.1587 0.095 Uiso 1 1 calc R . . C144 C 0.4536(5) 0.3401(2) 0.1490(4) 0.066(3) Uani 1 1 d U . . H14E H 0.4890 0.3342 0.1814 0.080 Uiso 1 1 calc R . . P20 P 0.57222(10) 0.08579(6) 0.38743(9) 0.0367(7) Uani 1 1 d . . . P21 P 1.05989(10) 0.10460(6) 0.44269(7) 0.0259(6) Uani 1 1 d . . . N20 N 0.6861(3) 0.13338(15) 0.4272(2) 0.0229(18) Uani 1 1 d . . . N21 N 0.9107(3) 0.10781(15) 0.3914(2) 0.0238(18) Uani 1 1 d U . . C201 C 0.5930(4) 0.1166(2) 0.4318(3) 0.028(2) Uani 1 1 d . . . C202 C 0.6515(4) 0.1360(2) 0.4495(3) 0.030(3) Uani 1 1 d . . . C203 C 0.6775(4) 0.1569(2) 0.4889(3) 0.038(3) Uani 1 1 d U . . H20A H 0.7182 0.1678 0.5023 0.045 Uiso 1 1 calc R . . C204 C 0.6419(4) 0.1613(2) 0.5085(3) 0.0440(18) Uani 1 1 d U . . H20B H 0.6569 0.1771 0.5336 0.053 Uiso 1 1 calc R . . C205 C 0.5858(4) 0.1435(3) 0.4928(4) 0.061(3) Uani 1 1 d . . . H20C H 0.5623 0.1468 0.5066 0.073 Uiso 1 1 calc R . . C206 C 0.5650(4) 0.1204(3) 0.4558(3) 0.054(3) Uani 1 1 d . . . H20D H 0.5291 0.1065 0.4470 0.065 Uiso 1 1 calc R . . C207 C 0.7098(4) 0.1597(2) 0.4221(3) 0.035(3) Uani 1 1 d . . . H20E H 0.7001 0.1799 0.4304 0.042 Uiso 1 1 calc R . . C208 C 0.7510(3) 0.16024(19) 0.4044(3) 0.023(2) Uani 1 1 d U . . C209 C 0.7882(3) 0.13341(18) 0.4074(2) 0.016(2) Uani 1 1 d . . . H20F H 0.7873 0.1133 0.4211 0.019 Uiso 1 1 calc R . . C210 C 0.8272(4) 0.1366(2) 0.3897(3) 0.034(3) Uani 1 1 d . . . C211 C 0.8252(4) 0.16547(19) 0.3674(3) 0.0250(16) Uani 1 1 d U . . H21A H 0.8490 0.1673 0.3536 0.030 Uiso 1 1 calc R . . C212 C 0.7870(4) 0.1928(2) 0.3651(3) 0.031(3) Uani 1 1 d . . . H21B H 0.7857 0.2126 0.3498 0.038 Uiso 1 1 calc R . . C213 C 0.7529(4) 0.19025(19) 0.3849(3) 0.028(2) Uani 1 1 d . . . H21C H 0.7303 0.2088 0.3855 0.033 Uiso 1 1 calc R . . C214 C 0.8614(4) 0.1083(2) 0.3923(3) 0.038(3) Uani 1 1 d . . . H21D H 0.8458 0.0878 0.3950 0.046 Uiso 1 1 calc R . . C215 C 0.9360(3) 0.0763(2) 0.3906(2) 0.023(2) Uani 1 1 d U . . C216 C 1.0039(4) 0.0701(2) 0.4175(3) 0.038(3) Uani 1 1 d . . . C217 C 1.0239(4) 0.03706(19) 0.4197(3) 0.031(2) Uani 1 1 d . . . H21E H 1.0699 0.0324 0.4396 0.037 Uiso 1 1 calc R . . C218 C 0.9824(4) 0.0124(2) 0.3957(3) 0.047(3) Uani 1 1 d U . . H21F H 0.9980 -0.0093 0.3987 0.056 Uiso 1 1 calc R . . C219 C 0.9141(4) 0.0195(2) 0.3654(3) 0.045(2) Uani 1 1 d U . . H21G H 0.8840 0.0025 0.3458 0.054 Uiso 1 1 calc R . . C220 C 0.8886(4) 0.0514(2) 0.3632(3) 0.044(2) Uani 1 1 d U . . H22A H 0.8426 0.0556 0.3443 0.053 Uiso 1 1 calc R . . C221 C 1.1164(3) 0.09357(19) 0.5075(2) 0.021(2) Uani 1 1 d U . . C222 C 1.0908(4) 0.0962(2) 0.5346(3) 0.030(3) Uani 1 1 d U . . H22B H 1.0456 0.1012 0.5196 0.036 Uiso 1 1 calc R . . C223 C 1.1343(4) 0.0913(2) 0.5842(3) 0.041(3) Uani 1 1 d U . . H22C H 1.1181 0.0924 0.6035 0.049 Uiso 1 1 calc R . . C224 C 1.1993(4) 0.0848(2) 0.6069(3) 0.040(3) Uani 1 1 d . . . H22D H 1.2274 0.0816 0.6413 0.049 Uiso 1 1 calc R . . C225 C 1.2231(4) 0.0829(2) 0.5814(3) 0.038(3) Uani 1 1 d . . . H22E H 1.2691 0.0796 0.5977 0.045 Uiso 1 1 calc R . . C226 C 1.1817(4) 0.0857(2) 0.5302(3) 0.031(2) Uani 1 1 d . . . H22F H 1.1985 0.0823 0.5116 0.038 Uiso 1 1 calc R . . C227 C 1.1149(3) 0.1026(2) 0.4215(3) 0.0266(16) Uani 1 1 d U . . C228 C 1.1144(3) 0.0739(2) 0.3960(3) 0.037(3) Uani 1 1 d . . . H22G H 1.0859 0.0556 0.3874 0.045 Uiso 1 1 calc R . . C229 C 1.1611(4) 0.0762(2) 0.3855(3) 0.039(3) Uani 1 1 d U . . H22H H 1.1640 0.0588 0.3681 0.046 Uiso 1 1 calc R . . C230 C 1.2014(3) 0.1017(2) 0.3988(3) 0.026(2) Uani 1 1 d U . . H23A H 1.2337 0.1015 0.3925 0.031 Uiso 1 1 calc R . . C231 C 1.1967(4) 0.1284(2) 0.4216(3) 0.049(3) Uani 1 1 d . . . H23B H 1.2248 0.1466 0.4292 0.058 Uiso 1 1 calc R . . C232 C 1.1546(3) 0.1298(2) 0.4335(3) 0.029(2) Uani 1 1 d U . . H23C H 1.1519 0.1484 0.4492 0.034 Uiso 1 1 calc R . . C233 C 0.4881(4) 0.0998(3) 0.3312(4) 0.064(3) Uani 1 1 d U . . C234 C 0.4744(4) 0.0874(3) 0.2831(4) 0.069(3) Uani 1 1 d U . . H23D H 0.5032 0.0725 0.2826 0.083 Uiso 1 1 calc R . . C235 C 0.4164(5) 0.0994(3) 0.2397(5) 0.079(3) Uani 1 1 d U . . H23E H 0.4094 0.0950 0.2093 0.095 Uiso 1 1 calc R . . C236 C 0.3717(5) 0.1165(3) 0.2395(5) 0.084(3) Uani 1 1 d U . . H23F H 0.3307 0.1218 0.2096 0.101 Uiso 1 1 calc R . . C237 C 0.3858(5) 0.1267(3) 0.2846(5) 0.084(3) Uani 1 1 d U . . H23G H 0.3530 0.1394 0.2833 0.101 Uiso 1 1 calc R . . C238 C 0.4472(4) 0.1194(3) 0.3342(4) 0.072(3) Uani 1 1 d U . . H23H H 0.4564 0.1276 0.3640 0.087 Uiso 1 1 calc R . . C239 C 0.5529(4) 0.0510(2) 0.4115(4) 0.066(2) Uani 1 1 d U . . C240 C 0.4914(5) 0.0336(3) 0.3774(5) 0.096(3) Uani 1 1 d U . . H24A H 0.4641 0.0401 0.3441 0.115 Uiso 1 1 calc R . . C241 C 0.4731(6) 0.0089(3) 0.3922(5) 0.116(4) Uani 1 1 d U . . H24B H 0.4332 -0.0028 0.3703 0.139 Uiso 1 1 calc R . . C242 C 0.5173(6) 0.0007(3) 0.4437(5) 0.103(3) Uani 1 1 d U . . H24C H 0.5046 -0.0162 0.4559 0.123 Uiso 1 1 calc R . . C243 C 0.5833(5) 0.0178(3) 0.4793(4) 0.089(3) Uani 1 1 d U . . H24D H 0.6131 0.0116 0.5127 0.107 Uiso 1 1 calc R . . C244 C 0.5956(4) 0.0425(3) 0.4591(4) 0.066(2) Uani 1 1 d U . . H24E H 0.6357 0.0544 0.4791 0.079 Uiso 1 1 calc R . . P30 P 1.00539(10) 0.17905(6) 0.48465(7) 0.0255(6) Uani 1 1 d . . . P31 P 1.11227(10) 0.24425(6) 0.22021(8) 0.0341(7) Uani 1 1 d . . . N30 N 0.9675(3) 0.18923(15) 0.3842(2) 0.022(2) Uani 1 1 d . . . N31 N 1.1239(3) 0.1931(2) 0.2909(2) 0.041(2) Uani 1 1 d . . . C301 C 0.9590(3) 0.21428(19) 0.4466(3) 0.026(3) Uani 1 1 d . . . C302 C 0.9461(4) 0.2159(2) 0.3993(3) 0.029(3) Uani 1 1 d . . . C303 C 0.9108(4) 0.2412(2) 0.3690(3) 0.037(3) Uani 1 1 d . . . H30A H 0.9033 0.2424 0.3380 0.044 Uiso 1 1 calc R . . C304 C 0.8846(4) 0.26634(19) 0.3829(3) 0.032(2) Uani 1 1 d U . . H30B H 0.8581 0.2835 0.3608 0.038 Uiso 1 1 calc R . . C305 C 0.8982(4) 0.26498(19) 0.4269(3) 0.029(2) Uani 1 1 d U . . H30C H 0.8823 0.2822 0.4363 0.035 Uiso 1 1 calc R . . C306 C 0.9327(4) 0.2410(2) 0.4595(3) 0.034(2) Uani 1 1 d . . . H30D H 0.9401 0.2413 0.4905 0.041 Uiso 1 1 calc R . . C307 C 0.9825(3) 0.19576(19) 0.3566(3) 0.022(2) Uani 1 1 d . . . H30E H 0.9828 0.2181 0.3487 0.026 Uiso 1 1 calc R . . C308 C 0.9994(4) 0.1717(2) 0.3361(3) 0.032(3) Uani 1 1 d . . . C309 C 1.0446(4) 0.17945(19) 0.3250(3) 0.028(2) Uani 1 1 d . . . H30F H 1.0624 0.2009 0.3314 0.034 Uiso 1 1 calc R . . C310 C 1.0633(4) 0.1566(2) 0.3053(3) 0.031(2) Uani 1 1 d . . . C311 C 1.0365(4) 0.1245(2) 0.2944(3) 0.029(2) Uani 1 1 d U . . H31A H 1.0511 0.1085 0.2822 0.035 Uiso 1 1 calc R . . C312 C 0.9896(4) 0.1164(2) 0.3015(3) 0.029(3) Uani 1 1 d . . . H31B H 0.9696 0.0954 0.2926 0.035 Uiso 1 1 calc R . . C313 C 0.9716(4) 0.1396(2) 0.3220(3) 0.0331(17) Uani 1 1 d U . . H31C H 0.9391 0.1337 0.3268 0.040 Uiso 1 1 calc R . . C314 C 1.1091(4) 0.1642(2) 0.2937(3) 0.0254(16) Uani 1 1 d U . . H31D H 1.1288 0.1467 0.2879 0.030 Uiso 1 1 calc R . . C315 C 1.1851(4) 0.1981(2) 0.2945(3) 0.038(3) Uani 1 1 d . . . C316 C 1.1879(4) 0.2212(2) 0.2637(3) 0.030(2) Uani 1 1 d U . . C317 C 1.2475(4) 0.2232(2) 0.2686(3) 0.042(3) Uani 1 1 d . . . H31E H 1.2488 0.2376 0.2471 0.051 Uiso 1 1 calc R . . C318 C 1.2996(4) 0.2074(3) 0.2993(3) 0.054(4) Uani 1 1 d . . . H31F H 1.3389 0.2107 0.3016 0.065 Uiso 1 1 calc R . . C319 C 1.2975(4) 0.1845(2) 0.3304(3) 0.043(3) Uani 1 1 d . . . H31G H 1.3357 0.1720 0.3531 0.052 Uiso 1 1 calc R . . C320 C 1.2410(4) 0.1804(2) 0.3278(3) 0.034(3) Uani 1 1 d . . . H32A H 1.2405 0.1653 0.3491 0.041 Uiso 1 1 calc R . . C321 C 1.1448(3) 0.28240(19) 0.2125(3) 0.022(2) Uani 1 1 d U . . C322 C 1.1649(4) 0.3083(2) 0.2471(3) 0.031(2) Uani 1 1 d . . . H32B H 1.1610 0.3060 0.2732 0.037 Uiso 1 1 calc R . . C323 C 1.1898(5) 0.3363(2) 0.2420(4) 0.074(5) Uani 1 1 d . . . H32C H 1.2017 0.3541 0.2638 0.089 Uiso 1 1 calc R . . C324 C 1.1978(4) 0.3386(3) 0.2028(3) 0.045(3) Uani 1 1 d . . . H32D H 1.2143 0.3584 0.1990 0.054 Uiso 1 1 calc R . . C325 C 1.1831(4) 0.3143(2) 0.1722(3) 0.039(3) Uani 1 1 d . . . H32E H 1.1911 0.3166 0.1481 0.046 Uiso 1 1 calc R . . C326 C 1.1563(4) 0.2856(2) 0.1746(3) 0.040(3) Uani 1 1 d U . . H32F H 1.1455 0.2682 0.1523 0.048 Uiso 1 1 calc R . . C327 C 1.0731(4) 0.2235(2) 0.1600(3) 0.0286(7) Uani 1 1 d U . . C328 C 1.1035(3) 0.1962(2) 0.1557(3) 0.038(3) Uani 1 1 d . . . H32G H 1.1427 0.1868 0.1834 0.045 Uiso 1 1 calc R . . C329 C 1.0742(4) 0.1838(3) 0.1102(3) 0.064(3) Uani 1 1 d U . . H32H H 1.0953 0.1665 0.1056 0.077 Uiso 1 1 calc R . . C330 C 1.0126(4) 0.1959(2) 0.0689(3) 0.050(3) Uani 1 1 d U . . H33A H 0.9916 0.1863 0.0374 0.060 Uiso 1 1 calc R . . C331 C 0.9841(4) 0.2226(2) 0.0768(3) 0.0442(18) Uani 1 1 d U . . H33B H 0.9435 0.2308 0.0491 0.053 Uiso 1 1 calc R . . C332 C 1.0105(4) 0.2381(2) 0.1217(3) 0.044(3) Uani 1 1 d . . . H33C H 0.9901 0.2557 0.1265 0.052 Uiso 1 1 calc R . . C333 C 0.9833(3) 0.17312(19) 0.5276(3) 0.027(2) Uani 1 1 d . . . C334 C 0.9161(4) 0.1772(2) 0.5097(3) 0.044(3) Uani 1 1 d . . . H33D H 0.8834 0.1828 0.4765 0.052 Uiso 1 1 calc R . . C335 C 0.8997(4) 0.1726(2) 0.5425(3) 0.047(3) Uani 1 1 d . . . H33E H 0.8556 0.1753 0.5322 0.057 Uiso 1 1 calc R . . C336 C 0.9489(4) 0.1641(2) 0.5898(3) 0.049(3) Uani 1 1 d . . . H33F H 0.9385 0.1625 0.6126 0.058 Uiso 1 1 calc R . . C337 C 1.0143(4) 0.1578(2) 0.6062(3) 0.042(3) Uani 1 1 d . . . H33G H 1.0462 0.1497 0.6383 0.051 Uiso 1 1 calc R . . C338 C 1.0300(4) 0.1637(2) 0.5743(3) 0.029(2) Uani 1 1 d . . . H33H H 1.0743 0.1611 0.5851 0.035 Uiso 1 1 calc R . . C339 C 1.0917(4) 0.1971(2) 0.5251(3) 0.026(2) Uani 1 1 d U . . C340 C 1.1023(4) 0.2283(2) 0.5417(3) 0.040(3) Uani 1 1 d . . . H34A H 1.0656 0.2418 0.5321 0.048 Uiso 1 1 calc R . . C341 C 1.1628(4) 0.2405(2) 0.5709(3) 0.047(3) Uani 1 1 d U . . H34B H 1.1696 0.2620 0.5836 0.056 Uiso 1 1 calc R . . C342 C 1.2157(4) 0.2213(2) 0.5826(3) 0.034(3) Uani 1 1 d U . . H34C H 1.2586 0.2306 0.6011 0.041 Uiso 1 1 calc R . . C343 C 1.2081(4) 0.1902(2) 0.5686(3) 0.029(2) Uani 1 1 d . . . H34D H 1.2453 0.1768 0.5791 0.035 Uiso 1 1 calc R . . C344 C 1.1451(4) 0.1776(2) 0.5387(3) 0.033(3) Uani 1 1 d . . . H34E H 1.1384 0.1556 0.5275 0.040 Uiso 1 1 calc R . . P40 P 1.09393(10) 0.27696(6) 0.32469(8) 0.0318(7) Uani 1 1 d . . . P41 P 0.82024(13) 0.02587(7) 0.07480(10) 0.0507(9) Uani 1 1 d . . . N40 N 0.9711(3) 0.23993(17) 0.2459(2) 0.035(2) Uani 1 1 d . . . N41 N 0.8764(3) 0.07669(18) 0.1565(2) 0.036(2) Uani 1 1 d . . . C401 C 1.0102(4) 0.2842(2) 0.3080(3) 0.035(3) Uani 1 1 d . . . C402 C 0.9572(4) 0.2663(2) 0.2700(3) 0.036(3) Uani 1 1 d U . . C403 C 0.8965(4) 0.2743(2) 0.2550(3) 0.044(3) Uani 1 1 d . . . H40A H 0.8601 0.2631 0.2278 0.052 Uiso 1 1 calc R . . C404 C 0.8844(4) 0.2981(3) 0.2772(3) 0.056(3) Uani 1 1 d . . . H40B H 0.8402 0.3031 0.2652 0.067 Uiso 1 1 calc R . . C405 C 0.9362(4) 0.3150(3) 0.3172(3) 0.052(3) Uani 1 1 d . . . H40C H 0.9284 0.3309 0.3337 0.063 Uiso 1 1 calc R . . C406 C 0.9977(4) 0.3081(2) 0.3318(3) 0.037(3) Uani 1 1 d . . . H40D H 1.0338 0.3196 0.3588 0.044 Uiso 1 1 calc R . . C407 C 0.9318(3) 0.21739(18) 0.2291(3) 0.022(2) Uani 1 1 d U . . H40E H 0.8980 0.2175 0.2338 0.026 Uiso 1 1 calc R . . C408 C 0.9340(4) 0.1904(2) 0.2023(3) 0.026(2) Uani 1 1 d U . . C409 C 0.9026(4) 0.1598(2) 0.1995(3) 0.034(3) Uani 1 1 d U . . H40F H 0.8761 0.1586 0.2111 0.041 Uiso 1 1 calc R . . C410 C 0.9117(3) 0.1311(2) 0.1790(3) 0.026(2) Uani 1 1 d . . . C411 C 0.9548(4) 0.1338(2) 0.1631(3) 0.035(2) Uani 1 1 d U . . H41A H 0.9639 0.1149 0.1516 0.042 Uiso 1 1 calc R . . C412 C 0.9820(4) 0.1628(2) 0.1647(3) 0.032(2) Uani 1 1 d U . . H41B H 1.0089 0.1640 0.1535 0.038 Uiso 1 1 calc R . . C413 C 0.9719(4) 0.1902(2) 0.1818(3) 0.034(3) Uani 1 1 d . . . H41C H 0.9902 0.2103 0.1805 0.041 Uiso 1 1 calc R . . C414 C 0.8782(3) 0.10188(18) 0.1767(3) 0.019(2) Uani 1 1 d U . . H41D H 0.8560 0.1022 0.1918 0.023 Uiso 1 1 calc R . . C415 C 0.8182(5) 0.0229(3) 0.1271(3) 0.055(3) Uani 1 1 d . . . C416 C 0.7968(4) -0.0061(3) 0.1386(4) 0.063(4) Uani 1 1 d . . . H41E H 0.7774 -0.0236 0.1157 0.076 Uiso 1 1 calc R . . C417 C 0.8037(5) -0.0087(2) 0.1802(4) 0.060(4) Uani 1 1 d . . . H41F H 0.7876 -0.0276 0.1864 0.072 Uiso 1 1 calc R . . C418 C 0.8336(5) 0.0154(2) 0.2143(4) 0.069(4) Uani 1 1 d . . . H41G H 0.8397 0.0122 0.2446 0.083 Uiso 1 1 calc R . . C419 C 0.8550(5) 0.0436(3) 0.2073(3) 0.074(4) Uani 1 1 d . . . H41H H 0.8736 0.0601 0.2316 0.089 Uiso 1 1 calc R . . C420 C 0.8502(5) 0.0484(2) 0.1653(4) 0.055(4) Uani 1 1 d . . . C421 C 0.8458(5) -0.0171(3) 0.0738(4) 0.064(3) Uani 1 1 d . . . C422 C 0.9083(5) -0.0261(3) 0.1160(4) 0.067(4) Uani 1 1 d . . . H42A H 0.9327 -0.0123 0.1439 0.081 Uiso 1 1 calc R . . C423 C 0.9319(6) -0.0567(3) 0.1139(5) 0.108(5) Uani 1 1 d . . . H42B H 0.9764 -0.0625 0.1386 0.130 Uiso 1 1 calc R . . C424 C 0.8924(6) -0.0780(3) 0.0772(5) 0.110(7) Uani 1 1 d . . . H42C H 0.9072 -0.0996 0.0782 0.133 Uiso 1 1 calc R . . C425 C 0.8324(6) -0.0685(3) 0.0395(4) 0.099(5) Uani 1 1 d . . . H42D H 0.8056 -0.0837 0.0138 0.119 Uiso 1 1 calc R . . C426 C 0.8093(6) -0.0400(3) 0.0361(4) 0.099(5) Uani 1 1 d . . . H42E H 0.7670 -0.0342 0.0078 0.119 Uiso 1 1 calc R . . C427 C 0.7341(5) 0.0311(3) 0.0225(3) 0.057(3) Uani 1 1 d U . . C428 C 0.7237(5) 0.0440(3) -0.0190(4) 0.069(3) Uani 1 1 d U . . H42F H 0.7595 0.0501 -0.0201 0.083 Uiso 1 1 calc R . . C429 C 0.6595(6) 0.0479(3) -0.0590(4) 0.095(4) Uani 1 1 d U . . H42G H 0.6510 0.0548 -0.0891 0.114 Uiso 1 1 calc R . . C430 C 0.6048(5) 0.0418(3) -0.0571(4) 0.073(4) Uani 1 1 d . . . H43A H 0.5612 0.0470 -0.0844 0.088 Uiso 1 1 calc R . . C431 C 0.6150(4) 0.0290(3) -0.0169(3) 0.054(3) Uani 1 1 d . . . H43B H 0.5794 0.0242 -0.0151 0.064 Uiso 1 1 calc R . . C432 C 0.6808(5) 0.0228(2) 0.0227(4) 0.058(3) Uani 1 1 d . . . H43C H 0.6890 0.0123 0.0510 0.069 Uiso 1 1 calc R . . C433 C 1.1397(4) 0.2536(2) 0.3818(3) 0.037(3) Uani 1 1 d . . . C434 C 1.1165(4) 0.2515(2) 0.4114(3) 0.045(3) Uani 1 1 d . . . H43D H 1.0780 0.2628 0.4031 0.054 Uiso 1 1 calc R . . C435 C 1.1518(4) 0.2327(2) 0.4515(3) 0.039(3) Uani 1 1 d . . . H43E H 1.1386 0.2319 0.4728 0.047 Uiso 1 1 calc R . . C436 C 1.2073(5) 0.2142(3) 0.4643(3) 0.058(3) Uani 1 1 d . . . H43F H 1.2289 0.2000 0.4919 0.069 Uiso 1 1 calc R . . C437 C 1.2291(4) 0.2172(2) 0.4358(3) 0.035(3) Uani 1 1 d . . . H43G H 1.2674 0.2058 0.4440 0.042 Uiso 1 1 calc R . . C438 C 1.1953(4) 0.2365(2) 0.3957(3) 0.033(2) Uani 1 1 d U . . H43H H 1.2110 0.2384 0.3761 0.040 Uiso 1 1 calc R . . C439 C 1.1290(3) 0.3184(2) 0.3409(3) 0.029(2) Uani 1 1 d U . . C440 C 1.1833(4) 0.3273(2) 0.3893(4) 0.056(4) Uani 1 1 d . . . H44A H 1.2062 0.3107 0.4133 0.067 Uiso 1 1 calc R . . C441 C 1.2032(5) 0.3591(3) 0.4022(4) 0.078(5) Uani 1 1 d . . . H44B H 1.2337 0.3658 0.4352 0.094 Uiso 1 1 calc R . . C442 C 1.1760(5) 0.3801(3) 0.3641(4) 0.080(4) Uani 1 1 d U . . H44C H 1.1912 0.4021 0.3716 0.095 Uiso 1 1 calc R . . C443 C 1.1262(5) 0.3726(2) 0.3132(4) 0.069(3) Uani 1 1 d . . . H44D H 1.1124 0.3888 0.2888 0.082 Uiso 1 1 calc R . . C444 C 1.0992(5) 0.3422(2) 0.3007(4) 0.067(4) Uani 1 1 d . . . H44E H 1.0634 0.3367 0.2682 0.081 Uiso 1 1 calc R . . P50 P 0.98391(12) 0.06369(7) 0.10709(10) 0.0526(9) Uani 1 1 d . . . P51 P 0.48125(11) 0.09739(6) 0.01822(9) 0.0364(8) Uani 1 1 d . . . N50 N 0.8659(3) 0.1092(2) 0.0508(3) 0.055(3) Uani 1 1 d . . . N51 N 0.6302(3) 0.09944(15) 0.0760(2) 0.0259(19) Uani 1 1 d . . . C501 C 0.9572(5) 0.0915(3) 0.0542(3) 0.060(3) Uani 1 1 d U . . C502 C 0.9025(4) 0.1106(3) 0.0310(3) 0.047(3) Uani 1 1 d U . . C503 C 0.8853(5) 0.1293(3) -0.0100(3) 0.068(4) Uani 1 1 d . . . H50A H 0.8451 0.1413 -0.0276 0.081 Uiso 1 1 calc R . . C504 C 0.9255(6) 0.1303(3) -0.0250(4) 0.082(5) Uani 1 1 d . . . H50B H 0.9120 0.1434 -0.0527 0.098 Uiso 1 1 calc R . . C505 C 0.9847(6) 0.1135(3) -0.0025(4) 0.091(4) Uani 1 1 d U . . H50C H 1.0126 0.1162 -0.0127 0.109 Uiso 1 1 calc R . . C506 C 1.0019(4) 0.0921(3) 0.0363(3) 0.062(3) Uani 1 1 d U . . H50D H 1.0397 0.0784 0.0509 0.074 Uiso 1 1 calc R . . C507 C 0.8417(4) 0.1355(3) 0.0505(3) 0.054(3) Uani 1 1 d . . . H50E H 0.8532 0.1542 0.0402 0.065 Uiso 1 1 calc R . . C508 C 0.7946(4) 0.1413(3) 0.0651(3) 0.043(3) Uani 1 1 d . . . C509 C 0.7605(4) 0.1175(2) 0.0646(3) 0.035(3) Uani 1 1 d . . . H50F H 0.7623 0.0963 0.0537 0.042 Uiso 1 1 calc R . . C510 C 0.7218(4) 0.1231(2) 0.0801(3) 0.032(3) Uani 1 1 d . . . C511 C 0.7213(4) 0.1553(2) 0.0983(3) 0.037(3) Uani 1 1 d . . . H51A H 0.6959 0.1598 0.1102 0.044 Uiso 1 1 calc R . . C512 C 0.7598(4) 0.1791(2) 0.0973(3) 0.043(3) Uani 1 1 d . . . H51B H 0.7602 0.2005 0.1085 0.051 Uiso 1 1 calc R . . C513 C 0.7960(4) 0.1732(3) 0.0814(3) 0.044(3) Uani 1 1 d . . . H51C H 0.8221 0.1900 0.0810 0.053 Uiso 1 1 calc R . . C514 C 0.6840(4) 0.0969(2) 0.0800(3) 0.033(3) Uani 1 1 d . . . H51D H 0.7006 0.0754 0.0832 0.040 Uiso 1 1 calc R . . C515 C 0.6055(4) 0.0675(2) 0.0805(3) 0.043(3) Uani 1 1 d U . . C516 C 0.5364(5) 0.0617(2) 0.0500(3) 0.044(3) Uani 1 1 d . . . C517 C 0.5171(5) 0.0302(3) 0.0509(4) 0.084(5) Uani 1 1 d . . . H51E H 0.4718 0.0242 0.0300 0.101 Uiso 1 1 calc R . . C518 C 0.5635(6) 0.0075(3) 0.0819(4) 0.077(5) Uani 1 1 d . . . H51F H 0.5489 -0.0143 0.0799 0.092 Uiso 1 1 calc R . . C519 C 0.6253(4) 0.0134(2) 0.1136(3) 0.052(3) Uani 1 1 d . . . H51G H 0.6543 -0.0026 0.1367 0.062 Uiso 1 1 calc R . . C520 C 0.6472(4) 0.0434(2) 0.1127(3) 0.042(3) Uani 1 1 d . . . H52A H 0.6930 0.0481 0.1350 0.051 Uiso 1 1 calc R . . C521 C 0.4210(4) 0.0980(2) 0.0329(3) 0.043(3) Uani 1 1 d U . . C522 C 0.3929(5) 0.1279(3) 0.0310(3) 0.056(4) Uani 1 1 d . . . H52B H 0.4067 0.1467 0.0228 0.067 Uiso 1 1 calc R . . C523 C 0.3463(4) 0.1320(3) 0.0401(3) 0.049(3) Uani 1 1 d U . . H52C H 0.3243 0.1523 0.0346 0.059 Uiso 1 1 calc R . . C524 C 0.3337(5) 0.1051(3) 0.0576(4) 0.089(4) Uani 1 1 d U . . H52D H 0.3017 0.1070 0.0640 0.106 Uiso 1 1 calc R . . C525 C 0.3652(5) 0.0752(3) 0.0666(4) 0.080(4) Uani 1 1 d U . . H52E H 0.3563 0.0573 0.0800 0.096 Uiso 1 1 calc R . . C526 C 0.4113(5) 0.0720(3) 0.0549(4) 0.076(4) Uani 1 1 d . . . H52F H 0.4354 0.0522 0.0622 0.092 Uiso 1 1 calc R . . C527 C 0.4300(5) 0.0857(2) -0.0472(3) 0.044(3) Uani 1 1 d . . . C528 C 0.4656(6) 0.0840(2) -0.0687(4) 0.077(4) Uani 1 1 d . . . H52G H 0.5123 0.0858 -0.0496 0.092 Uiso 1 1 calc R . . C529 C 0.4261(6) 0.0795(2) -0.1202(4) 0.074(4) Uani 1 1 d . . . H52H H 0.4466 0.0785 -0.1366 0.089 Uiso 1 1 calc R . . C530 C 0.3576(5) 0.0764(3) -0.1473(4) 0.075(5) Uani 1 1 d . . . H53A H 0.3317 0.0740 -0.1818 0.090 Uiso 1 1 calc R . . C531 C 0.3244(5) 0.0770(2) -0.1214(4) 0.059(4) Uani 1 1 d . . . H53B H 0.2783 0.0736 -0.1389 0.070 Uiso 1 1 calc R . . C532 C 0.3632(5) 0.0826(2) -0.0725(4) 0.064(4) Uani 1 1 d . . . H53C H 0.3436 0.0843 -0.0556 0.076 Uiso 1 1 calc R . . C533 C 1.0630(5) 0.0789(3) 0.1646(4) 0.058(3) Uani 1 1 d U . . C534 C 1.0718(5) 0.0657(3) 0.2058(4) 0.072(4) Uani 1 1 d . . . H53D H 1.0429 0.0505 0.2057 0.087 Uiso 1 1 calc R . . C535 C 1.1311(6) 0.0784(3) 0.2482(4) 0.087(4) Uani 1 1 d . . . H53E H 1.1418 0.0719 0.2792 0.104 Uiso 1 1 calc R . . C536 C 1.1749(5) 0.0997(3) 0.2481(5) 0.086(5) Uani 1 1 d . . . H53F H 1.2143 0.1056 0.2787 0.104 Uiso 1 1 calc R . . C537 C 1.1636(6) 0.1128(4) 0.2052(5) 0.101(5) Uani 1 1 d . . . H53G H 1.1920 0.1280 0.2047 0.122 Uiso 1 1 calc R . . C538 C 1.1056(5) 0.1006(3) 0.1637(5) 0.085(5) Uani 1 1 d . . . H53H H 1.0940 0.1074 0.1327 0.102 Uiso 1 1 calc R . . C539 C 1.0073(5) 0.0270(3) 0.0927(4) 0.089(3) Uani 1 1 d U . . C540 C 1.0735(5) 0.0127(3) 0.1271(5) 0.100(4) Uani 1 1 d U . . H54A H 1.1075 0.0235 0.1562 0.120 Uiso 1 1 calc R . . C541 C 1.0829(8) -0.0199(4) 0.1127(6) 0.141(8) Uani 1 1 d . . . H54B H 1.1221 -0.0321 0.1343 0.169 Uiso 1 1 calc R . . C542 C 1.0350(6) -0.0317(4) 0.0685(5) 0.119(5) Uani 1 1 d . . . H54C H 1.0462 -0.0512 0.0596 0.143 Uiso 1 1 calc R . . C543 C 0.9707(6) -0.0201(3) 0.0331(5) 0.107(4) Uani 1 1 d U . . H54D H 0.9390 -0.0317 0.0040 0.128 Uiso 1 1 calc R . . C544 C 0.9579(5) 0.0116(3) 0.0455(4) 0.097(3) Uani 1 1 d U . . H54E H 0.9172 0.0225 0.0229 0.116 Uiso 1 1 calc R . . P60 P 0.54288(10) 0.16656(6) -0.02445(8) 0.0283(7) Uani 1 1 d . . . P61 P 0.43776(10) 0.25759(6) 0.23449(8) 0.0308(7) Uani 1 1 d . . . N60 N 0.5747(3) 0.18213(16) 0.0738(2) 0.037(2) Uani 1 1 d . . . N61 N 0.4240(3) 0.19963(16) 0.1731(2) 0.0244(19) Uani 1 1 d . . . C601 C 0.5935(4) 0.2031(2) 0.0127(3) 0.038(3) Uani 1 1 d . . . C602 C 0.5996(4) 0.2079(2) 0.0585(3) 0.033(2) Uani 1 1 d U . . C603 C 0.6365(4) 0.23229(19) 0.0868(3) 0.024(2) Uani 1 1 d . . . H60A H 0.6437 0.2351 0.1175 0.029 Uiso 1 1 calc R . . C604 C 0.6644(4) 0.2534(2) 0.0734(3) 0.045(3) Uani 1 1 d U . . H60B H 0.6888 0.2713 0.0944 0.055 Uiso 1 1 calc R . . C605 C 0.6592(4) 0.2503(2) 0.0297(3) 0.042(3) Uani 1 1 d . . . H60C H 0.6813 0.2646 0.0216 0.051 Uiso 1 1 calc R . . C606 C 0.6196(3) 0.22481(18) -0.0007(3) 0.0216(16) Uani 1 1 d U . . H60D H 0.6109 0.2228 -0.0320 0.026 Uiso 1 1 calc R . . C607 C 0.5598(4) 0.1904(2) 0.1019(3) 0.027(2) Uani 1 1 d . . . H60E H 0.5597 0.2132 0.1075 0.033 Uiso 1 1 calc R . . C608 C 0.5425(3) 0.16847(19) 0.1267(2) 0.017(2) Uani 1 1 d . . . C609 C 0.5021(3) 0.17940(19) 0.1363(3) 0.020(2) Uani 1 1 d U . . H60F H 0.4855 0.2011 0.1274 0.023 Uiso 1 1 calc R . . C610 C 0.4829(3) 0.1583(2) 0.1606(3) 0.021(2) Uani 1 1 d . . . C611 C 0.5048(3) 0.12723(19) 0.1703(3) 0.027(2) Uani 1 1 d . . . H61A H 0.4907 0.1128 0.1845 0.033 Uiso 1 1 calc R . . C612 C 0.5460(4) 0.11630(19) 0.1604(3) 0.027(3) Uani 1 1 d U . . H61B H 0.5617 0.0944 0.1682 0.032 Uiso 1 1 calc R . . C613 C 0.5657(4) 0.1367(2) 0.1390(3) 0.043(3) Uani 1 1 d . . . H61C H 0.5956 0.1290 0.1325 0.051 Uiso 1 1 calc R . . C614 C 0.4371(4) 0.1695(2) 0.1712(3) 0.029(3) Uani 1 1 d . . . H61D H 0.4155 0.1532 0.1771 0.034 Uiso 1 1 calc R . . C615 C 0.3654(3) 0.20536(19) 0.1735(3) 0.020(2) Uani 1 1 d U . . C616 C 0.3656(4) 0.2302(2) 0.1997(3) 0.034(3) Uani 1 1 d . . . C617 C 0.3118(4) 0.2356(2) 0.1997(3) 0.029(2) Uani 1 1 d U . . H61E H 0.3098 0.2540 0.2161 0.035 Uiso 1 1 calc R . . C618 C 0.2591(4) 0.2130(2) 0.1743(3) 0.040(3) Uani 1 1 d . . . H61F H 0.2224 0.2149 0.1757 0.048 Uiso 1 1 calc R . . C619 C 0.2611(4) 0.1883(2) 0.1478(3) 0.043(3) Uani 1 1 d . . . H61G H 0.2254 0.1733 0.1305 0.052 Uiso 1 1 calc R . . C620 C 0.3134(4) 0.1851(2) 0.1461(3) 0.0311(17) Uani 1 1 d U . . H62A H 0.3136 0.1689 0.1259 0.037 Uiso 1 1 calc R . . C621 C 0.4016(4) 0.2976(2) 0.2350(4) 0.046(3) Uani 1 1 d . . . C622 C 0.3712(4) 0.3171(2) 0.1925(4) 0.059(3) Uani 1 1 d . . . H62B H 0.3690 0.3097 0.1649 0.071 Uiso 1 1 calc R . . C623 C 0.3443(5) 0.3475(3) 0.1913(4) 0.071(4) Uani 1 1 d . . . H62C H 0.3247 0.3613 0.1633 0.085 Uiso 1 1 calc R . . C624 C 0.3469(5) 0.3566(3) 0.2301(4) 0.066(4) Uani 1 1 d U . . H62D H 0.3298 0.3774 0.2300 0.079 Uiso 1 1 calc R . . C625 C 0.3734(4) 0.3370(3) 0.2699(3) 0.068(4) Uani 1 1 d . . . H62E H 0.3725 0.3443 0.2962 0.081 Uiso 1 1 calc R . . C626 C 0.4011(5) 0.3073(3) 0.2739(3) 0.068(4) Uani 1 1 d . . . H62F H 0.4190 0.2939 0.3021 0.082 Uiso 1 1 calc R . . C627 C 0.4810(4) 0.2430(2) 0.2980(3) 0.034(3) Uani 1 1 d . . . C628 C 0.4563(4) 0.2180(2) 0.3118(3) 0.028(2) Uani 1 1 d U . . H62G H 0.4156 0.2078 0.2876 0.033 Uiso 1 1 calc R . . C629 C 0.4896(4) 0.2083(3) 0.3587(4) 0.059(3) Uani 1 1 d U . . H62H H 0.4718 0.1921 0.3681 0.071 Uiso 1 1 calc R . . C630 C 0.5533(4) 0.2232(2) 0.3947(3) 0.0418(18) Uani 1 1 d U . . H63A H 0.5781 0.2168 0.4281 0.050 Uiso 1 1 calc R . . C631 C 0.5771(4) 0.2467(2) 0.3797(3) 0.044(3) Uani 1 1 d U . . H63B H 0.6200 0.2550 0.4036 0.053 Uiso 1 1 calc R . . C632 C 0.5441(3) 0.2594(2) 0.3328(3) 0.037(3) Uani 1 1 d . . . H63C H 0.5607 0.2768 0.3242 0.044 Uiso 1 1 calc R . . C633 C 0.5700(3) 0.1569(2) -0.0624(3) 0.030(2) Uani 1 1 d . . . C634 C 0.6353(4) 0.1551(3) -0.0440(3) 0.057(3) Uani 1 1 d . . . H63D H 0.6670 0.1604 -0.0105 0.068 Uiso 1 1 calc R . . C635 C 0.6576(5) 0.1462(3) -0.0705(4) 0.058(4) Uani 1 1 d . . . H63E H 0.7035 0.1467 -0.0564 0.069 Uiso 1 1 calc R . . C636 C 0.6121(5) 0.1362(3) -0.1191(3) 0.061(4) Uani 1 1 d . . . H63F H 0.6269 0.1288 -0.1378 0.073 Uiso 1 1 calc R . . C637 C 0.5463(5) 0.1371(3) -0.1393(3) 0.067(4) Uani 1 1 d . . . H63G H 0.5152 0.1313 -0.1727 0.081 Uiso 1 1 calc R . . C638 C 0.5234(5) 0.1468(3) -0.1107(3) 0.061(4) Uani 1 1 d . . . H63H H 0.4777 0.1462 -0.1244 0.073 Uiso 1 1 calc R . . C639 C 0.4578(4) 0.1837(3) -0.0695(3) 0.043(3) Uani 1 1 d U . . C640 C 0.4531(5) 0.2164(3) -0.0882(4) 0.076(4) Uani 1 1 d . . . H64A H 0.4914 0.2286 -0.0782 0.091 Uiso 1 1 calc R . . C641 C 0.3896(5) 0.2289(3) -0.1217(4) 0.071(3) Uani 1 1 d U . . H64B H 0.3842 0.2509 -0.1329 0.085 Uiso 1 1 calc R . . C642 C 0.3357(5) 0.2102(3) -0.1382(4) 0.066(4) Uani 1 1 d . . . H64C H 0.2934 0.2181 -0.1642 0.079 Uiso 1 1 calc R . . C643 C 0.3404(4) 0.1813(3) -0.1192(3) 0.050(3) Uani 1 1 d U . . H64D H 0.3011 0.1700 -0.1293 0.060 Uiso 1 1 calc R . . C644 C 0.4019(4) 0.1666(2) -0.0843(3) 0.043(3) Uani 1 1 d . . . H64E H 0.4045 0.1454 -0.0716 0.052 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0346(4) 0.0330(6) 0.0343(5) 0.0071(4) 0.0254(4) 0.0030(5) Cu2 0.0346(5) 0.0253(6) 0.0379(5) 0.0044(4) 0.0254(4) 0.0033(5) Cu3 0.0265(4) 0.0266(6) 0.0190(4) 0.0007(4) 0.0155(3) 0.0040(4) Cu4 0.0371(5) 0.0402(7) 0.0331(5) 0.0000(5) 0.0269(4) -0.0021(5) Cu5 0.0428(5) 0.0526(8) 0.0395(5) -0.0049(5) 0.0277(4) -0.0064(6) Cu6 0.0323(5) 0.0274(6) 0.0278(5) -0.0003(4) 0.0187(4) -0.0069(5) P10 0.0284(11) 0.0254(13) 0.0346(12) 0.0084(10) 0.0152(9) 0.0083(10) N10 0.023(3) 0.029(4) 0.033(3) -0.013(3) 0.019(2) -0.011(3) P11 0.0547(12) 0.0370(15) 0.0474(12) 0.0100(11) 0.0369(10) 0.0070(12) N11 0.019(3) 0.070(5) 0.012(3) 0.003(3) 0.007(2) -0.002(4) C101 0.029(4) 0.067(7) 0.036(4) -0.004(4) 0.024(3) 0.011(5) C102 0.009(4) 0.048(6) 0.028(4) -0.006(4) -0.002(3) -0.004(4) C103 0.040(5) 0.037(6) 0.031(5) -0.017(4) 0.011(4) 0.005(5) C104 0.061(5) 0.066(7) 0.049(5) -0.031(5) 0.039(4) -0.047(5) C105 0.045(4) 0.038(5) 0.070(5) 0.031(4) 0.038(4) 0.000(4) C106 0.053(4) 0.036(5) 0.053(4) 0.028(4) 0.045(3) 0.022(4) C107 0.037(4) 0.020(5) 0.034(4) -0.006(4) 0.015(3) 0.014(4) C108 0.032(3) 0.033(4) 0.019(3) 0.005(3) 0.012(3) -0.002(3) C109 0.034(3) 0.033(4) 0.017(3) -0.005(3) 0.017(2) 0.001(3) C110 0.031(3) 0.024(4) 0.029(3) -0.001(3) 0.023(2) -0.007(3) C111 0.045(3) 0.040(4) 0.025(3) 0.008(3) 0.025(2) -0.001(3) C112 0.042(3) 0.048(4) 0.033(3) 0.005(3) 0.031(2) 0.015(3) C113 0.037(3) 0.039(4) 0.031(3) 0.015(3) 0.022(3) 0.006(3) C114 0.037(3) 0.033(4) 0.016(3) 0.003(3) 0.022(2) 0.005(3) C115 0.046(4) 0.021(4) 0.055(4) 0.006(4) 0.025(3) 0.012(4) C116 0.083(4) 0.038(5) 0.046(4) 0.014(4) 0.059(3) 0.022(4) C117 0.094(5) 0.029(5) 0.058(4) 0.009(4) 0.065(3) 0.023(4) C118 0.103(5) 0.021(5) 0.139(6) 0.010(5) 0.107(4) 0.005(5) C119 0.132(6) 0.057(7) 0.095(5) -0.006(5) 0.102(4) -0.019(6) C120 0.057(4) 0.027(5) 0.028(4) 0.005(4) 0.031(3) 0.020(4) C121 0.053(4) 0.049(5) 0.046(4) 0.022(4) 0.033(3) -0.008(4) C122 0.050(7) 0.058(8) 0.058(7) -0.001(6) 0.004(6) 0.001(6) C123 0.078(9) 0.047(8) 0.096(10) 0.014(7) 0.003(8) 0.012(7) C124 0.051(7) 0.076(8) 0.088(8) 0.059(7) 0.011(6) -0.009(7) C125 0.041(6) 0.148(13) 0.056(7) 0.013(8) 0.022(5) 0.007(8) C126 0.111(6) 0.074(8) 0.083(6) 0.020(5) 0.082(5) 0.004(7) C127 0.066(4) 0.039(5) 0.047(4) 0.027(4) 0.050(3) 0.028(4) C128 0.050(4) 0.028(5) 0.090(6) 0.014(5) 0.052(4) -0.003(4) C129 0.062(5) 0.017(5) 0.074(6) 0.019(4) 0.033(4) 0.008(5) C130 0.099(5) 0.022(5) 0.137(6) 0.024(5) 0.104(4) 0.018(5) C131 0.093(5) 0.056(6) 0.075(4) 0.048(4) 0.073(3) 0.031(5) C132 0.055(4) 0.046(6) 0.087(5) 0.002(5) 0.057(4) 0.019(4) C133 0.028(3) 0.023(4) 0.038(3) 0.002(3) 0.009(3) -0.007(3) C134 0.031(4) 0.110(9) 0.055(5) -0.025(6) 0.029(4) 0.014(6) C135 0.086(5) 0.109(6) 0.062(5) -0.036(5) 0.026(4) 0.025(5) C136 0.090(5) 0.092(5) 0.061(4) -0.031(4) 0.020(4) 0.023(4) C137 0.082(5) 0.074(5) 0.057(4) 0.007(4) 0.012(4) 0.009(4) C138 0.073(5) 0.059(5) 0.029(4) 0.010(4) 0.024(4) 0.030(5) C139 0.060(3) 0.025(4) 0.081(4) 0.018(3) 0.055(3) 0.014(3) C140 0.074(4) 0.032(4) 0.079(4) 0.018(4) 0.035(3) 0.014(4) C141 0.088(5) 0.048(4) 0.097(5) 0.021(4) 0.031(4) 0.016(4) C142 0.085(4) 0.040(4) 0.105(4) 0.028(4) 0.051(4) 0.012(4) C143 0.088(4) 0.039(4) 0.105(4) 0.015(4) 0.053(4) 0.001(4) C144 0.079(4) 0.038(4) 0.091(4) 0.012(4) 0.055(3) 0.014(4) P20 0.0314(10) 0.0353(15) 0.0509(12) 0.0047(11) 0.0284(9) -0.0025(11) P21 0.0332(9) 0.0302(13) 0.0244(9) 0.0003(9) 0.0225(7) 0.0064(10) N20 0.034(3) 0.026(4) 0.012(3) 0.010(3) 0.015(2) 0.019(3) N21 0.031(3) 0.023(3) 0.018(2) -0.012(2) 0.0148(19) -0.009(3) C201 0.048(4) 0.024(5) 0.022(4) -0.005(3) 0.027(3) -0.001(4) C202 0.012(4) 0.049(6) 0.015(4) 0.003(4) 0.000(3) 0.006(4) C203 0.029(4) 0.052(6) 0.033(4) -0.027(4) 0.018(3) -0.025(4) C204 0.047(2) 0.045(2) 0.043(2) -0.0055(19) 0.0276(14) 0.001(2) C205 0.069(5) 0.065(7) 0.085(5) -0.018(5) 0.066(4) -0.004(5) C206 0.046(4) 0.086(8) 0.060(5) 0.025(5) 0.047(3) 0.021(5) C207 0.060(5) 0.028(5) 0.024(4) 0.016(4) 0.029(3) 0.013(4) C208 0.012(3) 0.025(4) 0.027(3) -0.003(3) 0.008(3) -0.009(3) C209 0.016(3) 0.016(4) 0.023(3) 0.002(3) 0.016(3) 0.005(3) C210 0.008(4) 0.040(6) 0.037(5) 0.008(4) 0.004(3) -0.002(4) C211 0.020(2) 0.026(2) 0.026(2) 0.0028(18) 0.0121(13) -0.0026(18) C212 0.027(4) 0.043(6) 0.013(4) -0.008(4) 0.006(3) -0.010(4) C213 0.035(4) 0.013(4) 0.031(4) -0.009(3) 0.017(3) -0.001(4) C214 0.056(4) 0.021(5) 0.056(5) -0.010(4) 0.043(4) -0.008(4) C215 0.029(3) 0.034(4) 0.016(3) 0.000(3) 0.018(2) -0.003(3) C216 0.051(5) 0.046(6) 0.018(4) 0.011(4) 0.020(3) -0.003(5) C217 0.036(4) 0.020(5) 0.055(4) -0.005(4) 0.036(3) -0.002(4) C218 0.056(4) 0.030(4) 0.055(4) 0.017(4) 0.033(3) -0.002(4) C219 0.064(4) 0.038(4) 0.049(3) 0.001(3) 0.042(3) -0.003(4) C220 0.061(4) 0.048(5) 0.049(3) 0.010(3) 0.046(3) -0.009(4) C221 0.023(3) 0.028(4) 0.006(3) -0.002(3) 0.005(2) -0.002(3) C222 0.019(4) 0.048(5) 0.011(4) 0.010(4) 0.001(3) 0.012(4) C223 0.060(4) 0.056(6) 0.029(4) -0.002(4) 0.039(3) -0.003(4) C224 0.038(5) 0.033(5) 0.035(5) 0.013(4) 0.013(4) -0.008(5) C225 0.039(4) 0.021(5) 0.057(5) 0.015(4) 0.029(4) 0.008(4) C226 0.036(4) 0.034(5) 0.041(4) 0.017(4) 0.033(3) 0.013(4) C227 0.025(2) 0.031(2) 0.027(2) -0.0002(18) 0.0169(13) 0.0045(19) C228 0.021(4) 0.072(7) 0.021(4) 0.009(4) 0.014(3) 0.026(4) C229 0.035(3) 0.052(5) 0.033(4) 0.010(4) 0.022(3) 0.028(4) C230 0.014(3) 0.037(4) 0.026(3) 0.010(3) 0.011(2) 0.001(3) C231 0.032(5) 0.044(6) 0.050(6) 0.004(5) 0.014(4) -0.002(5) C232 0.026(3) 0.044(5) 0.032(3) 0.002(3) 0.025(2) 0.005(3) C233 0.012(3) 0.067(3) 0.086(3) -0.002(3) 0.015(3) -0.011(3) C234 0.020(3) 0.074(4) 0.092(3) -0.007(3) 0.021(3) -0.012(3) C235 0.029(3) 0.076(4) 0.094(4) -0.005(3) 0.015(3) -0.008(3) C236 0.029(3) 0.072(4) 0.099(4) -0.007(3) 0.008(3) -0.003(3) C237 0.024(3) 0.072(4) 0.099(4) -0.002(3) 0.004(3) -0.001(3) C238 0.017(3) 0.068(4) 0.090(4) -0.007(3) 0.008(3) -0.004(3) C239 0.090(3) 0.049(4) 0.122(4) 0.034(3) 0.096(3) 0.015(4) C240 0.098(4) 0.067(5) 0.141(4) 0.043(4) 0.081(4) 0.008(4) C241 0.111(5) 0.087(5) 0.148(5) 0.050(4) 0.075(4) 0.004(4) C242 0.114(4) 0.085(5) 0.142(5) 0.042(4) 0.093(4) 0.012(4) C243 0.108(4) 0.072(5) 0.133(4) 0.029(4) 0.096(3) 0.022(4) C244 0.097(3) 0.052(4) 0.117(4) 0.028(4) 0.100(3) 0.023(4) P30 0.0282(9) 0.0318(13) 0.0246(9) -0.0055(9) 0.0200(7) -0.0043(10) P31 0.0351(10) 0.0470(16) 0.0253(10) 0.0038(10) 0.0205(8) 0.0008(12) N30 0.011(3) 0.022(4) 0.020(3) -0.006(3) 0.001(2) 0.000(3) N31 0.035(3) 0.077(6) 0.016(3) -0.012(3) 0.019(2) -0.005(4) C301 0.004(3) 0.019(5) 0.040(5) 0.004(4) 0.004(3) -0.003(3) C302 0.014(4) 0.026(5) 0.020(4) 0.004(4) -0.006(3) -0.005(4) C303 0.037(4) 0.049(6) 0.015(4) -0.002(4) 0.010(3) -0.003(5) C304 0.055(4) 0.006(4) 0.044(4) 0.007(3) 0.034(3) 0.004(4) C305 0.038(4) 0.018(4) 0.033(4) 0.002(3) 0.022(3) 0.016(3) C306 0.038(4) 0.053(6) 0.030(4) -0.023(4) 0.030(3) -0.016(4) C307 0.027(4) 0.008(4) 0.033(4) -0.003(3) 0.020(3) -0.004(3) C308 0.026(4) 0.047(6) 0.024(4) -0.017(4) 0.015(3) -0.008(4) C309 0.051(4) 0.010(4) 0.035(4) 0.001(3) 0.031(3) 0.006(4) C310 0.037(4) 0.029(5) 0.037(4) 0.020(4) 0.026(3) 0.008(4) C311 0.048(4) 0.029(5) 0.012(3) -0.001(3) 0.018(3) 0.004(4) C312 0.016(4) 0.024(5) 0.026(4) 0.011(4) 0.000(3) 0.004(4) C313 0.034(2) 0.035(2) 0.032(2) 0.0051(19) 0.0206(14) -0.0006(19) C314 0.029(2) 0.027(2) 0.023(2) 0.0024(18) 0.0171(13) -0.0006(19) C315 0.040(4) 0.049(6) 0.025(4) -0.016(4) 0.019(3) -0.010(5) C316 0.034(4) 0.026(4) 0.019(3) -0.013(3) 0.010(3) 0.000(3) C317 0.019(4) 0.065(7) 0.042(5) 0.021(5) 0.017(3) 0.003(5) C318 0.010(4) 0.081(8) 0.057(6) 0.002(6) 0.012(4) -0.016(5) C319 0.027(4) 0.032(6) 0.060(6) -0.003(5) 0.019(4) 0.010(4) C320 0.028(4) 0.045(6) 0.032(4) 0.032(4) 0.019(3) 0.024(4) C321 0.018(3) 0.028(5) 0.018(3) 0.011(3) 0.009(3) -0.008(3) C322 0.034(4) 0.042(6) 0.031(4) -0.012(4) 0.026(3) -0.019(4) C323 0.047(7) 0.027(6) 0.068(8) -0.007(6) -0.012(6) -0.008(6) C324 0.032(4) 0.070(7) 0.027(4) 0.025(4) 0.014(3) -0.009(5) C325 0.040(4) 0.046(6) 0.029(4) 0.014(4) 0.020(3) 0.010(5) C326 0.046(4) 0.067(6) 0.016(3) 0.011(4) 0.023(3) -0.002(5) C327 0.0288(8) 0.0290(9) 0.0285(8) 0.0009(7) 0.0171(5) -0.0010(7) C328 0.022(3) 0.074(7) 0.026(4) -0.010(4) 0.019(3) -0.024(4) C329 0.071(4) 0.088(7) 0.084(5) -0.024(5) 0.074(3) -0.032(5) C330 0.057(4) 0.049(5) 0.055(4) 0.002(4) 0.039(3) -0.028(4) C331 0.044(2) 0.048(2) 0.044(2) 0.0053(19) 0.0277(14) -0.006(2) C332 0.057(4) 0.032(6) 0.057(5) -0.006(4) 0.043(4) -0.018(4) C333 0.035(3) 0.023(5) 0.041(4) -0.008(3) 0.033(3) -0.008(4) C334 0.031(4) 0.073(7) 0.033(4) -0.010(5) 0.022(3) -0.001(5) C335 0.033(4) 0.057(7) 0.062(5) -0.011(5) 0.034(4) -0.009(5) C336 0.044(5) 0.073(7) 0.033(4) 0.004(5) 0.025(4) 0.018(5) C337 0.054(5) 0.035(6) 0.014(4) 0.018(4) 0.007(4) 0.013(5) C338 0.036(3) 0.044(5) 0.028(4) 0.016(4) 0.029(3) 0.022(4) C339 0.022(4) 0.033(5) 0.012(4) -0.012(3) 0.004(3) -0.007(4) C340 0.027(4) 0.058(7) 0.016(4) -0.012(4) 0.002(4) -0.001(5) C341 0.060(4) 0.045(5) 0.029(4) -0.016(4) 0.023(3) -0.019(4) C342 0.013(3) 0.030(4) 0.037(4) -0.003(4) 0.002(3) -0.010(3) C343 0.031(4) 0.038(5) 0.020(4) -0.001(4) 0.016(3) -0.007(4) C344 0.027(4) 0.056(6) 0.007(4) 0.008(4) 0.005(3) 0.000(5) P40 0.0323(10) 0.0375(15) 0.0322(11) 0.0036(10) 0.0226(8) 0.0001(11) P41 0.0591(14) 0.0492(18) 0.0471(14) -0.0120(12) 0.0331(11) -0.0044(14) N40 0.030(3) 0.025(4) 0.036(4) 0.000(3) 0.011(3) -0.002(3) N41 0.039(3) 0.050(5) 0.025(3) 0.004(3) 0.022(3) -0.012(4) C401 0.040(4) 0.028(5) 0.054(5) 0.005(4) 0.037(3) 0.009(4) C402 0.038(4) 0.020(4) 0.051(4) 0.013(3) 0.027(3) 0.000(3) C403 0.019(4) 0.061(7) 0.049(5) 0.026(5) 0.019(4) 0.014(5) C404 0.047(4) 0.066(7) 0.067(6) 0.022(5) 0.041(4) 0.034(5) C405 0.039(4) 0.064(7) 0.073(5) 0.007(5) 0.043(4) 0.000(5) C406 0.049(4) 0.037(6) 0.045(4) -0.007(4) 0.039(3) -0.003(4) C407 0.006(3) 0.017(4) 0.026(4) -0.010(3) 0.001(3) -0.003(3) C408 0.026(4) 0.033(4) 0.007(3) 0.007(3) 0.002(3) -0.003(3) C409 0.009(3) 0.058(6) 0.030(4) 0.018(4) 0.009(3) 0.004(4) C410 0.015(3) 0.034(5) 0.025(4) -0.010(4) 0.010(3) 0.001(4) C411 0.043(3) 0.050(5) 0.023(3) 0.001(3) 0.025(3) 0.000(4) C412 0.038(3) 0.047(5) 0.019(3) -0.002(3) 0.022(3) -0.002(4) C413 0.022(4) 0.044(6) 0.020(4) 0.004(4) 0.003(3) -0.023(4) C414 0.027(3) 0.018(4) 0.023(3) -0.006(3) 0.021(3) 0.002(3) C415 0.054(6) 0.066(7) 0.027(5) 0.028(5) 0.014(4) -0.002(6) C416 0.067(5) 0.077(8) 0.063(5) -0.010(5) 0.048(4) -0.035(6) C417 0.071(6) 0.023(5) 0.071(7) 0.007(5) 0.033(5) -0.018(5) C418 0.104(7) 0.048(7) 0.038(5) 0.026(5) 0.032(5) -0.007(6) C419 0.152(8) 0.048(7) 0.030(4) -0.008(4) 0.058(5) -0.029(7) C420 0.061(6) 0.028(6) 0.053(6) -0.005(5) 0.021(5) 0.013(5) C421 0.081(5) 0.051(7) 0.089(6) -0.008(5) 0.066(4) -0.027(5) C422 0.046(6) 0.084(9) 0.028(6) -0.021(6) -0.002(5) -0.019(6) C423 0.125(7) 0.093(11) 0.166(9) -0.006(8) 0.118(6) 0.008(8) C424 0.096(9) 0.034(7) 0.133(11) -0.035(7) 0.030(8) 0.023(7) C425 0.092(8) 0.086(8) 0.080(7) -0.072(6) 0.028(6) -0.008(8) C426 0.090(8) 0.121(10) 0.050(6) -0.036(7) 0.022(6) 0.047(8) C427 0.055(4) 0.081(5) 0.028(4) -0.034(4) 0.021(3) -0.009(4) C428 0.061(4) 0.100(5) 0.043(4) -0.017(4) 0.028(3) -0.016(4) C429 0.088(6) 0.113(6) 0.048(5) -0.024(5) 0.020(5) -0.012(6) C430 0.041(5) 0.108(10) 0.060(6) -0.014(6) 0.024(5) -0.039(6) C431 0.042(5) 0.071(8) 0.057(5) 0.003(5) 0.034(4) -0.014(5) C432 0.071(6) 0.047(7) 0.060(6) -0.015(5) 0.042(5) -0.027(5) C433 0.038(4) 0.042(6) 0.021(4) 0.002(4) 0.013(3) -0.027(4) C434 0.042(4) 0.056(6) 0.043(5) 0.029(4) 0.029(3) 0.036(5) C435 0.057(4) 0.047(6) 0.035(4) -0.021(4) 0.039(3) -0.026(4) C436 0.082(6) 0.057(7) 0.039(5) -0.021(5) 0.038(4) -0.024(6) C437 0.024(4) 0.039(6) 0.039(5) -0.002(4) 0.017(3) 0.005(4) C438 0.027(3) 0.047(5) 0.040(4) -0.008(3) 0.027(3) -0.006(4) C439 0.021(3) 0.038(5) 0.041(3) -0.002(3) 0.026(2) 0.005(3) C440 0.038(5) 0.046(6) 0.051(6) 0.016(5) 0.008(5) -0.017(5) C441 0.069(7) 0.062(8) 0.087(8) 0.014(6) 0.036(6) -0.016(6) C442 0.070(6) 0.067(7) 0.099(7) -0.044(6) 0.048(5) -0.054(5) C443 0.116(6) 0.017(5) 0.119(7) 0.018(5) 0.095(5) 0.000(5) C444 0.085(6) 0.044(7) 0.074(6) 0.012(5) 0.047(5) -0.022(6) P50 0.0474(12) 0.068(2) 0.0534(13) -0.0217(13) 0.0360(10) -0.0081(14) P51 0.0261(11) 0.0388(15) 0.0350(12) -0.0012(11) 0.0127(9) -0.0109(11) N50 0.060(4) 0.042(5) 0.082(5) -0.004(4) 0.053(3) 0.002(4) N51 0.037(3) 0.021(4) 0.029(3) 0.016(3) 0.025(2) 0.012(3) C501 0.090(5) 0.064(6) 0.057(4) -0.032(4) 0.060(4) -0.012(5) C502 0.026(4) 0.085(7) 0.045(4) -0.011(5) 0.029(3) 0.008(5) C503 0.071(5) 0.116(10) 0.032(4) -0.026(5) 0.039(4) -0.030(6) C504 0.094(7) 0.110(11) 0.040(6) -0.013(6) 0.039(5) -0.018(8) C505 0.128(7) 0.116(9) 0.041(5) -0.019(6) 0.057(5) -0.035(7) C506 0.061(4) 0.076(6) 0.069(4) -0.023(4) 0.050(3) 0.008(4) C507 0.044(5) 0.082(8) 0.014(4) 0.014(5) 0.004(4) -0.032(6) C508 0.022(4) 0.077(8) 0.018(4) 0.008(5) 0.005(3) 0.008(5) C509 0.029(4) 0.045(6) 0.039(4) 0.017(4) 0.025(3) 0.004(4) C510 0.026(4) 0.033(5) 0.011(4) 0.014(4) -0.003(3) 0.002(4) C511 0.032(4) 0.046(6) 0.030(4) 0.022(4) 0.016(3) 0.017(4) C512 0.036(5) 0.033(5) 0.020(5) 0.011(4) -0.005(4) -0.011(5) C513 0.031(4) 0.064(7) 0.025(4) 0.023(5) 0.011(4) -0.008(5) C514 0.040(5) 0.033(5) 0.014(4) 0.009(4) 0.009(3) 0.000(4) C515 0.050(4) 0.062(6) 0.031(4) -0.026(4) 0.032(3) -0.011(5) C516 0.060(6) 0.019(5) 0.029(5) -0.004(4) 0.013(4) 0.017(5) C517 0.071(6) 0.057(8) 0.116(9) -0.019(7) 0.050(6) -0.039(6) C518 0.104(8) 0.023(6) 0.082(7) 0.019(5) 0.043(6) 0.001(6) C519 0.042(5) 0.037(6) 0.051(6) 0.017(5) 0.013(4) -0.020(5) C520 0.026(4) 0.063(7) 0.019(4) -0.010(4) 0.003(3) 0.021(5) C521 0.024(3) 0.047(5) 0.060(4) 0.008(4) 0.027(3) -0.011(4) C522 0.052(6) 0.053(7) 0.032(5) 0.000(5) 0.007(5) -0.014(6) C523 0.022(3) 0.079(7) 0.066(5) 0.004(5) 0.036(3) 0.001(4) C524 0.067(5) 0.108(9) 0.132(7) -0.009(7) 0.081(4) -0.024(6) C525 0.075(4) 0.114(9) 0.095(5) -0.010(6) 0.075(4) -0.040(6) C526 0.083(6) 0.076(8) 0.097(7) -0.029(6) 0.068(5) -0.018(6) C527 0.043(5) 0.019(5) 0.026(5) -0.008(4) -0.004(4) -0.010(5) C528 0.134(7) 0.032(6) 0.094(7) -0.011(5) 0.084(5) -0.008(6) C529 0.134(7) 0.054(7) 0.052(5) -0.033(5) 0.066(5) -0.029(6) C530 0.062(7) 0.066(8) 0.048(7) -0.013(6) 0.005(6) 0.005(7) C531 0.050(6) 0.040(6) 0.070(7) -0.008(5) 0.026(5) 0.006(5) C532 0.093(7) 0.039(6) 0.055(6) -0.035(5) 0.041(5) -0.013(6) C533 0.053(4) 0.064(5) 0.047(4) -0.028(4) 0.023(3) -0.003(4) C534 0.032(5) 0.125(10) 0.049(6) -0.019(6) 0.018(4) 0.019(6) C535 0.131(8) 0.084(9) 0.043(6) 0.010(6) 0.050(5) 0.052(7) C536 0.038(6) 0.040(7) 0.137(10) -0.042(7) 0.026(6) 0.003(5) C537 0.095(8) 0.130(13) 0.092(8) 0.010(8) 0.062(6) 0.014(9) C538 0.036(6) 0.070(8) 0.109(10) -0.025(7) 0.020(6) -0.017(6) C539 0.125(4) 0.092(5) 0.128(4) -0.033(4) 0.119(3) -0.033(4) C540 0.123(5) 0.095(6) 0.140(5) -0.034(5) 0.110(4) -0.019(5) C541 0.140(12) 0.097(11) 0.154(12) -0.060(10) 0.069(10) 0.006(10) C542 0.128(7) 0.110(11) 0.180(9) -0.071(8) 0.124(6) -0.039(8) C543 0.150(5) 0.100(6) 0.129(5) -0.050(5) 0.114(4) -0.019(5) C544 0.139(4) 0.099(5) 0.124(4) -0.035(4) 0.117(3) -0.028(4) P60 0.0239(10) 0.0329(14) 0.0187(10) -0.0010(10) 0.0073(8) -0.0019(11) P61 0.0231(10) 0.0436(15) 0.0275(10) 0.0039(10) 0.0159(8) 0.0021(11) N60 0.043(4) 0.023(4) 0.022(4) -0.009(3) 0.007(3) -0.009(4) N61 0.019(3) 0.029(4) 0.018(3) 0.005(3) 0.007(2) -0.013(3) C601 0.039(5) 0.042(6) 0.023(4) 0.002(4) 0.011(4) -0.007(5) C602 0.038(3) 0.029(4) 0.031(3) 0.006(3) 0.021(2) -0.014(3) C603 0.043(4) 0.022(5) 0.013(3) 0.010(3) 0.020(3) 0.013(4) C604 0.043(4) 0.028(4) 0.046(4) -0.009(3) 0.016(3) 0.006(3) C605 0.063(5) 0.018(5) 0.030(5) -0.011(4) 0.018(4) -0.011(4) C606 0.022(2) 0.020(2) 0.021(2) 0.0051(18) 0.0118(13) -0.0005(18) C607 0.033(4) 0.028(5) 0.015(4) -0.004(3) 0.011(3) -0.022(4) C608 0.014(3) 0.024(5) 0.004(3) 0.000(3) 0.000(3) -0.009(3) C609 0.020(3) 0.010(3) 0.024(3) 0.001(3) 0.010(2) 0.003(3) C610 0.013(3) 0.034(5) 0.022(3) 0.003(3) 0.014(3) 0.004(4) C611 0.021(4) 0.019(5) 0.042(4) -0.006(4) 0.018(3) -0.005(4) C612 0.025(4) 0.008(4) 0.033(4) 0.005(3) 0.008(3) 0.002(4) C613 0.037(5) 0.059(7) 0.013(4) -0.006(4) 0.004(4) -0.019(5) C614 0.039(4) 0.021(5) 0.017(4) 0.007(3) 0.012(3) -0.002(4) C615 0.024(3) 0.020(4) 0.019(3) 0.006(3) 0.015(2) -0.003(3) C616 0.036(4) 0.041(6) 0.038(4) 0.009(4) 0.030(3) -0.006(4) C617 0.032(4) 0.045(5) 0.010(3) 0.014(3) 0.012(3) 0.013(4) C618 0.016(4) 0.068(7) 0.021(4) 0.012(4) 0.002(3) 0.012(5) C619 0.023(5) 0.036(6) 0.022(5) -0.004(4) -0.015(4) 0.006(5) C620 0.033(2) 0.035(2) 0.031(2) 0.0020(19) 0.0217(14) -0.0024(19) C621 0.016(4) 0.021(5) 0.092(6) -0.019(5) 0.025(4) -0.001(4) C622 0.076(5) 0.045(6) 0.084(6) 0.029(5) 0.063(4) 0.030(5) C623 0.095(6) 0.054(8) 0.091(6) 0.007(6) 0.070(5) 0.011(6) C624 0.049(5) 0.041(6) 0.094(7) -0.021(5) 0.034(5) 0.018(5) C625 0.032(5) 0.138(11) 0.031(5) -0.028(6) 0.018(4) 0.010(6) C626 0.063(6) 0.090(8) 0.026(5) -0.033(5) 0.013(4) 0.020(6) C627 0.032(4) 0.041(6) 0.039(4) 0.002(4) 0.027(3) 0.015(4) C628 0.028(3) 0.033(4) 0.022(3) 0.016(3) 0.014(3) 0.011(3) C629 0.056(4) 0.061(5) 0.067(5) -0.010(4) 0.039(3) 0.023(4) C630 0.043(2) 0.042(2) 0.042(2) -0.0066(19) 0.0254(14) 0.0065(19) C631 0.035(4) 0.049(5) 0.051(4) -0.019(4) 0.026(3) 0.015(4) C632 0.022(3) 0.054(6) 0.045(4) -0.025(4) 0.026(3) -0.004(4) C633 0.017(3) 0.043(6) 0.037(4) 0.008(4) 0.020(3) -0.003(4) C634 0.055(5) 0.090(8) 0.024(4) -0.029(5) 0.023(4) -0.004(6) C635 0.032(5) 0.069(8) 0.057(6) 0.003(6) 0.017(4) 0.003(5) C636 0.057(5) 0.086(8) 0.034(5) -0.041(5) 0.024(4) -0.009(6) C637 0.067(5) 0.114(10) 0.032(5) -0.023(5) 0.036(4) -0.030(7) C638 0.062(6) 0.098(9) 0.022(4) -0.001(5) 0.023(4) -0.007(6) C639 0.032(4) 0.071(7) 0.012(4) -0.001(4) 0.005(3) 0.010(5) C640 0.057(6) 0.067(8) 0.077(7) 0.033(6) 0.025(5) -0.021(6) C641 0.038(4) 0.075(6) 0.087(5) 0.032(5) 0.030(3) -0.003(4) C642 0.030(5) 0.097(9) 0.058(6) 0.028(6) 0.018(4) -0.001(6) C643 0.027(4) 0.059(5) 0.058(4) -0.019(4) 0.022(3) -0.009(4) C644 0.061(4) 0.039(6) 0.048(4) -0.001(4) 0.043(4) -0.023(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 N10 2.163(6) . ? Cu1 N61 2.220(6) . ? Cu1 P10 2.238(3) . ? Cu1 P61 2.268(3) . ? Cu2 N11 2.175(7) . ? Cu2 N20 2.177(6) . ? Cu2 P11 2.216(3) . ? Cu2 P20 2.261(3) . ? Cu3 N30 2.157(7) . ? Cu3 N21 2.176(6) . ? Cu3 P21 2.242(2) . ? Cu3 P30 2.267(3) . ? Cu4 N40 2.145(7) . ? Cu4 P40 2.262(3) . ? Cu4 P31 2.266(3) . ? Cu4 N31 2.355(8) . ? Cu5 N50 2.136(8) . ? Cu5 N41 2.190(8) . ? Cu5 P50 2.232(3) . ? Cu5 P41 2.237(3) . ? Cu6 N60 2.140(7) . ? Cu6 N51 2.149(6) . ? Cu6 P51 2.230(3) . ? Cu6 P60 2.274(3) . ? P10 C133 1.800(9) . ? P10 C101 1.814(9) . ? P10 C139 1.835(9) . ? N10 C107 1.343(9) . ? N10 C102 1.493(12) . ? P11 C116 1.840(9) . ? P11 C127 1.852(9) . ? P11 C121 1.934(8) . ? N11 C114 1.317(10) . ? N11 C115 1.515(12) . ? C101 C106 1.361(13) . ? C101 C102 1.432(11) . ? C102 C103 1.365(12) . ? C103 C104 1.382(14) . ? C103 H10A 0.9500 . ? C104 C105 1.291(12) . ? C104 H10B 0.9500 . ? C105 C106 1.351(12) . ? C105 H10C 0.9500 . ? C106 H10D 0.9500 . ? C107 C108 1.456(13) . ? C107 H10E 0.9500 . ? C108 C109 1.375(11) . ? C108 C113 1.419(13) . ? C109 C110 1.395(12) . ? C109 H10F 0.9500 . ? C110 C111 1.397(13) . ? C110 C114 1.481(11) . ? C111 C112 1.364(12) . ? C111 H11A 0.9500 . ? C112 C113 1.355(12) . ? C112 H11B 0.9500 . ? C113 H11C 0.9500 . ? C114 H11D 0.9500 . ? C115 C120 1.343(13) . ? C115 C116 1.422(12) . ? C116 C117 1.369(12) . ? C117 C118 1.323(14) . ? C117 H11E 0.9500 . ? C118 C119 1.398(14) . ? C118 H11F 0.9500 . ? C119 C120 1.320(13) . ? C119 H11G 0.9500 . ? C120 H12A 0.9500 . ? C121 C126 1.396(15) . ? C121 C122 1.405(15) . ? C122 C123 1.378(15) . ? C122 H12B 0.9500 . ? C123 C124 1.38(2) . ? C123 H12C 0.9500 . ? C124 C125 1.327(18) . ? C124 H12D 0.9500 . ? C125 C126 1.371(14) . ? C125 H12E 0.9500 . ? C126 H12F 0.9500 . ? C127 C128 1.390(11) . ? C127 C132 1.476(12) . ? C128 C129 1.403(14) . ? C128 H12G 0.9500 . ? C129 C130 1.360(13) . ? C129 H12H 0.9500 . ? C130 C131 1.433(12) . ? C130 H13A 0.9500 . ? C131 C132 1.452(14) . ? C131 H13B 0.9500 . ? C132 H13C 0.9500 . ? C133 C138 1.370(14) . ? C133 C134 1.376(15) . ? C134 C135 1.463(14) . ? C134 H13D 0.9500 . ? C135 C136 1.343(19) . ? C135 H13E 0.9500 . ? C136 C137 1.44(2) . ? C136 H13F 0.9500 . ? C137 C138 1.440(14) . ? C137 H13G 0.9500 . ? C138 H13H 0.9500 . ? C139 C140 1.431(12) . ? C139 C144 1.434(13) . ? C140 C141 1.252(14) . ? C140 H14A 0.9500 . ? C141 C142 1.323(16) . ? C141 H14B 0.9500 . ? C142 C143 1.468(14) . ? C142 H14C 0.9500 . ? C143 C144 1.455(14) . ? C143 H14D 0.9500 . ? C144 H14E 0.9500 . ? P20 C201 1.785(8) . ? P20 C239 1.837(11) . ? P20 C233 1.916(9) . ? P21 C216 1.809(9) . ? P21 C221 1.831(7) . ? P21 C227 1.891(9) . ? N20 C207 1.286(11) . ? N20 C202 1.446(12) . ? N21 C214 1.255(11) . ? N21 C215 1.442(10) . ? C201 C206 1.357(13) . ? C201 C202 1.451(11) . ? C202 C203 1.377(11) . ? C203 C204 1.402(14) . ? C203 H20A 0.9500 . ? C204 C205 1.381(13) . ? C204 H20B 0.9500 . ? C205 C206 1.399(13) . ? C205 H20C 0.9500 . ? C206 H20D 0.9500 . ? C207 C208 1.465(13) . ? C207 H20E 0.9500 . ? C208 C209 1.403(11) . ? C208 C213 1.405(11) . ? C209 C210 1.416(13) . ? C209 H20F 0.9500 . ? C210 C211 1.387(12) . ? C210 C214 1.409(12) . ? C211 C212 1.443(12) . ? C211 H21A 0.9500 . ? C212 C213 1.363(13) . ? C212 H21B 0.9500 . ? C213 H21C 0.9500 . ? C214 H21D 0.9500 . ? C215 C216 1.402(11) . ? C215 C220 1.417(11) . ? C216 C217 1.426(12) . ? C217 C218 1.329(11) . ? C217 H21E 0.9500 . ? C218 C219 1.413(12) . ? C218 H21F 0.9500 . ? C219 C220 1.432(13) . ? C219 H21G 0.9500 . ? C220 H22A 0.9500 . ? C221 C226 1.375(10) . ? C221 C222 1.396(13) . ? C222 C223 1.373(10) . ? C222 H22B 0.9500 . ? C223 C224 1.356(12) . ? C223 H22C 0.9500 . ? C224 C225 1.306(14) . ? C224 H22D 0.9500 . ? C225 C226 1.403(11) . ? C225 H22E 0.9500 . ? C226 H22F 0.9500 . ? C227 C232 1.384(11) . ? C227 C228 1.449(12) . ? C228 C229 1.413(13) . ? C228 H22G 0.9500 . ? C229 C230 1.330(11) . ? C229 H22H 0.9500 . ? C230 C231 1.379(13) . ? C230 H23A 0.9500 . ? C231 C232 1.331(14) . ? C231 H23B 0.9500 . ? C232 H23C 0.9500 . ? C233 C238 1.350(16) . ? C233 C234 1.534(17) . ? C234 C235 1.414(13) . ? C234 H23D 0.9500 . ? C235 C236 1.315(17) . ? C235 H23E 0.9500 . ? C236 C237 1.409(19) . ? C236 H23F 0.9500 . ? C237 C238 1.494(14) . ? C237 H23G 0.9500 . ? C238 H23H 0.9500 . ? C239 C244 1.352(13) . ? C239 C240 1.454(14) . ? C240 C241 1.320(18) . ? C240 H24A 0.9500 . ? C241 C242 1.448(18) . ? C241 H24B 0.9500 . ? C242 C243 1.526(15) . ? C242 H24C 0.9500 . ? C243 C244 1.352(16) . ? C243 H24D 0.9500 . ? C244 H24E 0.9500 . ? P30 C301 1.821(8) . ? P30 C333 1.847(9) . ? P30 C339 1.899(8) . ? P31 C316 1.833(8) . ? P31 C321 1.845(8) . ? P31 C327 1.863(8) . ? N30 C307 1.221(11) . ? N30 C302 1.434(11) . ? N31 C314 1.257(11) . ? N31 C315 1.478(12) . ? C301 C302 1.433(13) . ? C301 C306 1.463(12) . ? C302 C303 1.354(11) . ? C303 C304 1.436(13) . ? C303 H30A 0.9500 . ? C304 C305 1.317(12) . ? C304 H30B 0.9500 . ? C305 C306 1.343(11) . ? C305 H30C 0.9500 . ? C306 H30D 0.9500 . ? C307 C308 1.402(12) . ? C307 H30E 0.9500 . ? C308 C309 1.423(13) . ? C308 C313 1.429(12) . ? C309 C310 1.381(12) . ? C309 H30F 0.9500 . ? C310 C311 1.420(11) . ? C310 C314 1.447(13) . ? C311 C312 1.370(13) . ? C311 H31A 0.9500 . ? C312 C313 1.392(13) . ? C312 H31B 0.9500 . ? C313 H31C 0.9500 . ? C314 H31D 0.9500 . ? C315 C320 1.378(11) . ? C315 C316 1.435(13) . ? C316 C317 1.404(13) . ? C317 C318 1.267(11) . ? C317 H31E 0.9500 . ? C318 C319 1.428(14) . ? C318 H31F 0.9500 . ? C319 C320 1.378(13) . ? C319 H31G 0.9500 . ? C320 H32A 0.9500 . ? C321 C322 1.428(11) . ? C321 C326 1.476(12) . ? C322 C323 1.360(14) . ? C322 H32B 0.9500 . ? C323 C324 1.454(17) . ? C323 H32C 0.9500 . ? C324 C325 1.321(13) . ? C324 H32D 0.9500 . ? C325 C326 1.375(13) . ? C325 H32E 0.9500 . ? C326 H32F 0.9500 . ? C327 C328 1.407(12) . ? C327 C332 1.448(11) . ? C328 C329 1.351(12) . ? C328 H32G 0.9500 . ? C329 C330 1.428(12) . ? C329 H32H 0.9500 . ? C330 C331 1.411(14) . ? C330 H33A 0.9500 . ? C331 C332 1.400(12) . ? C331 H33B 0.9500 . ? C332 H33C 0.9500 . ? C333 C338 1.354(10) . ? C333 C334 1.425(11) . ? C334 C335 1.402(14) . ? C334 H33D 0.9500 . ? C335 C336 1.368(11) . ? C335 H33E 0.9500 . ? C336 C337 1.410(13) . ? C336 H33F 0.9500 . ? C337 C338 1.369(13) . ? C337 H33G 0.9500 . ? C338 H33H 0.9500 . ? C339 C340 1.355(12) . ? C339 C344 1.381(12) . ? C340 C341 1.327(11) . ? C340 H34A 0.9500 . ? C341 C342 1.381(13) . ? C341 H34B 0.9500 . ? C342 C343 1.331(11) . ? C342 H34C 0.9500 . ? C343 C344 1.378(10) . ? C343 H34D 0.9500 . ? C344 H34E 0.9500 . ? P40 C433 1.829(8) . ? P40 C439 1.834(9) . ? P40 C401 1.846(9) . ? P41 C415 1.799(11) . ? P41 C427 1.827(9) . ? P41 C421 1.876(11) . ? N40 C407 1.217(9) . ? N40 C402 1.508(12) . ? N41 C414 1.221(10) . ? N41 C420 1.442(13) . ? C401 C402 1.393(11) . ? C401 C406 1.412(13) . ? C402 C403 1.333(12) . ? C403 C404 1.363(14) . ? C403 H40A 0.9500 . ? C404 C405 1.386(12) . ? C404 H40B 0.9500 . ? C405 C406 1.344(12) . ? C405 H40C 0.9500 . ? C406 H40D 0.9500 . ? C407 C408 1.445(12) . ? C407 H40E 0.9500 . ? C408 C409 1.449(12) . ? C408 C413 1.470(13) . ? C409 C410 1.446(12) . ? C409 H40F 0.9500 . ? C410 C414 1.434(11) . ? C410 C411 1.465(13) . ? C411 C412 1.353(12) . ? C411 H41A 0.9500 . ? C412 C413 1.348(12) . ? C412 H41B 0.9500 . ? C413 H41C 0.9500 . ? C414 H41D 0.9500 . ? C415 C416 1.442(14) . ? C415 C420 1.476(13) . ? C416 C417 1.316(15) . ? C416 H41E 0.9500 . ? C417 C418 1.357(13) . ? C417 H41F 0.9500 . ? C418 C419 1.349(14) . ? C418 H41G 0.9500 . ? C419 C420 1.365(15) . ? C419 H41H 0.9500 . ? C421 C426 1.399(14) . ? C421 C422 1.411(13) . ? C422 C423 1.400(17) . ? C422 H42A 0.9500 . ? C423 C424 1.355(16) . ? C423 H42B 0.9500 . ? C424 C425 1.335(15) . ? C424 H42C 0.9500 . ? C425 C426 1.274(16) . ? C425 H42D 0.9500 . ? C426 H42E 0.9500 . ? C427 C428 1.372(15) . ? C427 C432 1.383(15) . ? C428 C429 1.372(14) . ? C428 H42F 0.9500 . ? C429 C430 1.432(18) . ? C429 H42G 0.9500 . ? C430 C431 1.330(15) . ? C430 H43A 0.9500 . ? C431 C432 1.407(12) . ? C431 H43B 0.9500 . ? C432 H43C 0.9500 . ? C433 C438 1.370(12) . ? C433 C434 1.422(14) . ? C434 C435 1.342(11) . ? C434 H43D 0.9500 . ? C435 C436 1.411(13) . ? C435 H43E 0.9500 . ? C436 C437 1.359(15) . ? C436 H43F 0.9500 . ? C437 C438 1.351(11) . ? C437 H43G 0.9500 . ? C438 H43H 0.9500 . ? C439 C440 1.431(11) . ? C439 C444 1.467(12) . ? C440 C441 1.365(14) . ? C440 H44A 0.9500 . ? C441 C442 1.351(15) . ? C441 H44B 0.9500 . ? C442 C443 1.443(14) . ? C442 H44C 0.9500 . ? C443 C444 1.357(13) . ? C443 H44D 0.9500 . ? C444 H44E 0.9500 . ? P50 C539 1.776(13) . ? P50 C501 1.877(11) . ? P50 C533 1.886(9) . ? P51 C521 1.845(11) . ? P51 C527 1.851(9) . ? P51 C516 1.856(9) . ? N50 C507 1.232(13) . ? N50 C502 1.416(13) . ? N51 C514 1.278(11) . ? N51 C515 1.489(12) . ? C501 C502 1.356(12) . ? C501 C506 1.555(15) . ? C502 C503 1.407(14) . ? C503 C504 1.367(17) . ? C503 H50A 0.9500 . ? C504 C505 1.387(17) . ? C504 H50B 0.9500 . ? C505 C506 1.412(15) . ? C505 H50C 0.9500 . ? C506 H50D 0.9500 . ? C507 C508 1.541(15) . ? C507 H50E 0.9500 . ? C508 C509 1.290(13) . ? C508 C513 1.407(14) . ? C509 C510 1.363(14) . ? C509 H50F 0.9500 . ? C510 C514 1.426(12) . ? C510 C511 1.455(12) . ? C511 C512 1.382(13) . ? C511 H51A 0.9500 . ? C512 C513 1.318(15) . ? C512 H51B 0.9500 . ? C513 H51C 0.9500 . ? C514 H51D 0.9500 . ? C515 C520 1.382(12) . ? C515 C516 1.421(12) . ? C516 C517 1.381(14) . ? C517 C518 1.368(14) . ? C517 H51E 0.9500 . ? C518 C519 1.285(13) . ? C518 H51F 0.9500 . ? C519 C520 1.348(13) . ? C519 H51G 0.9500 . ? C520 H52A 0.9500 . ? C521 C522 1.392(14) . ? C521 C526 1.396(15) . ? C522 C523 1.381(15) . ? C522 H52B 0.9500 . ? C523 C524 1.370(16) . ? C523 H52C 0.9500 . ? C524 C525 1.387(17) . ? C524 H52D 0.9500 . ? C525 C526 1.427(16) . ? C525 H52E 0.9500 . ? C526 H52F 0.9500 . ? C527 C532 1.365(14) . ? C527 C528 1.443(17) . ? C528 C529 1.421(14) . ? C528 H52G 0.9500 . ? C529 C530 1.398(15) . ? C529 H52H 0.9500 . ? C530 C531 1.517(18) . ? C530 H53A 0.9500 . ? C531 C532 1.356(13) . ? C531 H53B 0.9500 . ? C532 H53C 0.9500 . ? C533 C534 1.385(16) . ? C533 C538 1.398(17) . ? C534 C535 1.424(14) . ? C534 H53D 0.9500 . ? C535 C536 1.402(18) . ? C535 H53E 0.9500 . ? C536 C537 1.408(19) . ? C536 H53F 0.9500 . ? C537 C538 1.390(15) . ? C537 H53G 0.9500 . ? C538 H53H 0.9500 . ? C539 C544 1.465(14) . ? C539 C540 1.476(15) . ? C540 C541 1.482(19) . ? C540 H54A 0.9500 . ? C541 C542 1.340(18) . ? C541 H54B 0.9500 . ? C542 C543 1.409(16) . ? C542 H54C 0.9500 . ? C543 C544 1.453(17) . ? C543 H54D 0.9500 . ? C544 H54E 0.9500 . ? P60 C633 1.810(10) . ? P60 C639 1.880(8) . ? P60 C601 1.882(9) . ? P61 C627 1.842(9) . ? P61 C616 1.845(8) . ? P61 C621 1.874(9) . ? N60 C607 1.252(12) . ? N60 C602 1.464(11) . ? N61 C614 1.286(10) . ? N61 C615 1.495(11) . ? C601 C606 1.329(12) . ? C601 C602 1.475(13) . ? C602 C603 1.311(10) . ? C603 C604 1.345(13) . ? C603 H60A 0.9500 . ? C604 C605 1.410(14) . ? C604 H60B 0.9500 . ? C605 C606 1.385(10) . ? C605 H60C 0.9500 . ? C606 H60D 0.9500 . ? C607 C608 1.457(12) . ? C607 H60E 0.9500 . ? C608 C609 1.308(12) . ? C608 C613 1.381(12) . ? C609 C610 1.452(12) . ? C609 H60F 0.9500 . ? C610 C611 1.344(11) . ? C610 C614 1.460(12) . ? C611 C612 1.335(13) . ? C611 H61A 0.9500 . ? C612 C613 1.372(13) . ? C612 H61B 0.9500 . ? C613 H61C 0.9500 . ? C614 H61D 0.9500 . ? C615 C616 1.344(12) . ? C615 C620 1.348(10) . ? C616 C617 1.365(12) . ? C617 C618 1.415(11) . ? C617 H61E 0.9500 . ? C618 C619 1.367(13) . ? C618 H61F 0.9500 . ? C619 C620 1.352(14) . ? C619 H61G 0.9500 . ? C620 H62A 0.9500 . ? C621 C626 1.380(15) . ? C621 C622 1.409(13) . ? C622 C623 1.402(14) . ? C622 H62B 0.9500 . ? C623 C624 1.325(16) . ? C623 H62C 0.9500 . ? C624 C625 1.356(15) . ? C624 H62D 0.9500 . ? C625 C626 1.364(15) . ? C625 H62E 0.9500 . ? C626 H62F 0.9500 . ? C627 C628 1.407(12) . ? C627 C632 1.464(10) . ? C628 C629 1.345(12) . ? C628 H62G 0.9500 . ? C629 C630 1.454(12) . ? C629 H62H 0.9500 . ? C630 C631 1.371(14) . ? C630 H63A 0.9500 . ? C631 C632 1.386(12) . ? C631 H63B 0.9500 . ? C632 H63C 0.9500 . ? C633 C634 1.369(12) . ? C633 C638 1.400(11) . ? C634 C635 1.354(15) . ? C634 H63D 0.9500 . ? C635 C636 1.399(12) . ? C635 H63E 0.9500 . ? C636 C637 1.364(13) . ? C636 H63F 0.9500 . ? C637 C638 1.437(16) . ? C637 H63G 0.9500 . ? C638 H63H 0.9500 . ? C639 C644 1.369(12) . ? C639 C640 1.451(14) . ? C640 C641 1.400(13) . ? C640 H64A 0.9500 . ? C641 C642 1.355(14) . ? C641 H64B 0.9500 . ? C642 C643 1.312(14) . ? C642 H64C 0.9500 . ? C643 C644 1.412(11) . ? C643 H64D 0.9500 . ? C644 H64E 0.9500 . ? 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 N10 Cu1 N61 113.3(3) . . ? N10 Cu1 P10 85.08(19) . . ? N61 Cu1 P10 115.88(17) . . ? N10 Cu1 P61 133.27(18) . . ? N61 Cu1 P61 84.9(2) . . ? P10 Cu1 P61 126.78(10) . . ? N11 Cu2 N20 118.6(3) . . ? N11 Cu2 P11 86.5(2) . . ? N20 Cu2 P11 122.82(16) . . ? N11 Cu2 P20 125.74(17) . . ? N20 Cu2 P20 86.3(2) . . ? P11 Cu2 P20 121.27(11) . . ? N30 Cu3 N21 116.2(2) . . ? N30 Cu3 P21 129.5(2) . . ? N21 Cu3 P21 87.69(18) . . ? N30 Cu3 P30 84.16(19) . . ? N21 Cu3 P30 122.8(2) . . ? P21 Cu3 P30 120.90(8) . . ? N40 Cu4 P40 87.0(2) . . ? N40 Cu4 P31 137.3(2) . . ? P40 Cu4 P31 126.50(10) . . ? N40 Cu4 N31 111.1(3) . . ? P40 Cu4 N31 111.75(17) . . ? P31 Cu4 N31 82.7(2) . . ? N50 Cu5 N41 116.1(3) . . ? N50 Cu5 P50 87.9(2) . . ? N41 Cu5 P50 126.48(18) . . ? N50 Cu5 P41 122.0(2) . . ? N41 Cu5 P41 87.3(2) . . ? P50 Cu5 P41 120.97(12) . . ? N60 Cu6 N51 115.9(2) . . ? N60 Cu6 P51 131.0(3) . . ? N51 Cu6 P51 87.52(19) . . ? N60 Cu6 P60 85.2(2) . . ? N51 Cu6 P60 122.8(2) . . ? P51 Cu6 P60 118.92(9) . . ? C133 P10 C101 106.3(5) . . ? C133 P10 C139 105.0(4) . . ? C101 P10 C139 99.8(4) . . ? C133 P10 Cu1 116.3(3) . . ? C101 P10 Cu1 101.8(3) . . ? C139 P10 Cu1 124.8(4) . . ? C107 N10 C102 117.3(7) . . ? C107 N10 Cu1 127.5(6) . . ? C102 N10 Cu1 114.0(5) . . ? C116 P11 C127 100.6(4) . . ? C116 P11 C121 105.4(4) . . ? C127 P11 C121 109.3(4) . . ? C116 P11 Cu2 100.1(3) . . ? C127 P11 Cu2 117.6(3) . . ? C121 P11 Cu2 120.3(3) . . ? C114 N11 C115 113.8(8) . . ? C114 N11 Cu2 130.1(6) . . ? C115 N11 Cu2 113.8(6) . . ? C106 C101 C102 117.7(8) . . ? C106 C101 P10 125.0(6) . . ? C102 C101 P10 117.2(8) . . ? C103 C102 C101 119.3(9) . . ? C103 C102 N10 122.5(7) . . ? C101 C102 N10 118.0(7) . . ? C102 C103 C104 118.7(8) . . ? C102 C103 H10A 120.7 . . ? C104 C103 H10A 120.7 . . ? C105 C104 C103 121.3(9) . . ? C105 C104 H10B 119.4 . . ? C103 C104 H10B 119.4 . . ? C104 C105 C106 122.4(10) . . ? C104 C105 H10C 118.8 . . ? C106 C105 H10C 118.8 . . ? C105 C106 C101 120.2(8) . . ? C105 C106 H10D 119.9 . . ? C101 C106 H10D 119.9 . . ? N10 C107 C108 124.0(9) . . ? N10 C107 H10E 118.0 . . ? C108 C107 H10E 118.0 . . ? C109 C108 C113 125.7(8) . . ? C109 C108 C107 115.2(9) . . ? C113 C108 C107 119.0(8) . . ? C108 C109 C110 115.3(9) . . ? C108 C109 H10F 122.4 . . ? C110 C109 H10F 122.4 . . ? C109 C110 C111 118.2(8) . . ? C109 C110 C114 116.5(8) . . ? C111 C110 C114 125.1(8) . . ? C112 C111 C110 125.3(9) . . ? C112 C111 H11A 117.3 . . ? C110 C111 H11A 117.3 . . ? C113 C112 C111 117.6(9) . . ? C113 C112 H11B 121.2 . . ? C111 C112 H11B 121.2 . . ? C112 C113 C108 117.5(8) . . ? C112 C113 H11C 121.2 . . ? C108 C113 H11C 121.2 . . ? N11 C114 C110 122.3(8) . . ? N11 C114 H11D 118.9 . . ? C110 C114 H11D 118.9 . . ? C120 C115 C116 122.9(8) . . ? C120 C115 N11 120.9(8) . . ? C116 C115 N11 116.0(9) . . ? C117 C116 C115 117.4(8) . . ? C117 C116 P11 122.9(7) . . ? C115 C116 P11 119.8(7) . . ? C118 C117 C116 118.5(8) . . ? C118 C117 H11E 120.8 . . ? C116 C117 H11E 120.8 . . ? C117 C118 C119 122.5(10) . . ? C117 C118 H11F 118.7 . . ? C119 C118 H11F 118.7 . . ? C120 C119 C118 120.3(11) . . ? C120 C119 H11G 119.9 . . ? C118 C119 H11G 119.9 . . ? C119 C120 C115 117.6(8) . . ? C119 C120 H12A 121.2 . . ? C115 C120 H12A 121.2 . . ? C126 C121 C122 124.5(9) . . ? C126 C121 P11 123.4(8) . . ? C122 C121 P11 112.0(8) . . ? C123 C122 C121 114.8(13) . . ? C123 C122 H12B 122.6 . . ? C121 C122 H12B 122.6 . . ? C124 C123 C122 119.6(13) . . ? C124 C123 H12C 120.2 . . ? C122 C123 H12C 120.2 . . ? C125 C124 C123 124.6(11) . . ? C125 C124 H12D 117.7 . . ? C123 C124 H12D 117.7 . . ? C124 C125 C126 118.7(13) . . ? C124 C125 H12E 120.6 . . ? C126 C125 H12E 120.6 . . ? C125 C126 C121 117.1(11) . . ? C125 C126 H12F 121.5 . . ? C121 C126 H12F 121.5 . . ? C128 C127 C132 126.3(9) . . ? C128 C127 P11 119.0(6) . . ? C132 C127 P11 113.7(6) . . ? C127 C128 C129 116.3(9) . . ? C127 C128 H12G 121.9 . . ? C129 C128 H12G 121.9 . . ? C130 C129 C128 121.7(9) . . ? C130 C129 H12H 119.2 . . ? C128 C129 H12H 119.2 . . ? C129 C130 C131 122.1(9) . . ? C129 C130 H13A 118.9 . . ? C131 C130 H13A 118.9 . . ? C130 C131 C132 119.8(8) . . ? C130 C131 H13B 120.1 . . ? C132 C131 H13B 120.1 . . ? C131 C132 C127 112.8(8) . . ? C131 C132 H13C 123.6 . . ? C127 C132 H13C 123.6 . . ? C138 C133 C134 121.9(9) . . ? C138 C133 P10 113.8(8) . . ? C134 C133 P10 124.3(7) . . ? C133 C134 C135 119.3(11) . . ? C133 C134 H13D 120.4 . . ? C135 C134 H13D 120.4 . . ? C136 C135 C134 118.2(14) . . ? C136 C135 H13E 120.9 . . ? C134 C135 H13E 120.9 . . ? C135 C136 C137 123.1(12) . . ? C135 C136 H13F 118.4 . . ? C137 C136 H13F 118.4 . . ? C138 C137 C136 116.6(12) . . ? C138 C137 H13G 121.7 . . ? C136 C137 H13G 121.7 . . ? C133 C138 C137 120.2(12) . . ? C133 C138 H13H 119.9 . . ? C137 C138 H13H 119.9 . . ? C140 C139 C144 120.6(8) . . ? C140 C139 P10 123.7(7) . . ? C144 C139 P10 115.6(6) . . ? C141 C140 C139 122.7(11) . . ? C141 C140 H14A 118.6 . . ? C139 C140 H14A 118.6 . . ? C140 C141 C142 120.7(11) . . ? C140 C141 H14B 119.6 . . ? C142 C141 H14B 119.6 . . ? C141 C142 C143 124.8(11) . . ? C141 C142 H14C 117.6 . . ? C143 C142 H14C 117.6 . . ? C144 C143 C142 114.8(10) . . ? C144 C143 H14D 122.6 . . ? C142 C143 H14D 122.6 . . ? C139 C144 C143 116.0(9) . . ? C139 C144 H14E 122.0 . . ? C143 C144 H14E 122.0 . . ? C201 P20 C239 101.4(5) . . ? C201 P20 C233 103.3(4) . . ? C239 P20 C233 104.3(5) . . ? C201 P20 Cu2 99.9(3) . . ? C239 P20 Cu2 121.4(3) . . ? C233 P20 Cu2 122.6(4) . . ? C216 P21 C221 102.2(4) . . ? C216 P21 C227 108.9(4) . . ? C221 P21 C227 102.6(4) . . ? C216 P21 Cu3 99.5(3) . . ? C221 P21 Cu3 115.4(3) . . ? C227 P21 Cu3 125.7(3) . . ? C207 N20 C202 118.1(7) . . ? C207 N20 Cu2 129.4(6) . . ? C202 N20 Cu2 110.1(5) . . ? C214 N21 C215 117.6(7) . . ? C214 N21 Cu3 124.1(6) . . ? C215 N21 Cu3 111.4(5) . . ? C206 C201 C202 116.3(8) . . ? C206 C201 P20 125.7(7) . . ? C202 C201 P20 117.2(7) . . ? C203 C202 N20 117.4(7) . . ? C203 C202 C201 121.6(9) . . ? N20 C202 C201 120.9(7) . . ? C202 C203 C204 117.7(8) . . ? C202 C203 H20A 121.1 . . ? C204 C203 H20A 121.1 . . ? C205 C204 C203 122.6(9) . . ? C205 C204 H20B 118.7 . . ? C203 C204 H20B 118.7 . . ? C204 C205 C206 117.2(10) . . ? C204 C205 H20C 121.4 . . ? C206 C205 H20C 121.4 . . ? C201 C206 C205 124.0(9) . . ? C201 C206 H20D 118.0 . . ? C205 C206 H20D 118.0 . . ? N20 C207 C208 124.0(8) . . ? N20 C207 H20E 118.0 . . ? C208 C207 H20E 118.0 . . ? C209 C208 C213 120.7(8) . . ? C209 C208 C207 123.8(8) . . ? C213 C208 C207 115.5(8) . . ? C208 C209 C210 119.5(8) . . ? C208 C209 H20F 120.3 . . ? C210 C209 H20F 120.3 . . ? C211 C210 C214 123.8(9) . . ? C211 C210 C209 119.6(8) . . ? C214 C210 C209 116.3(8) . . ? C210 C211 C212 119.8(9) . . ? C210 C211 H21A 120.1 . . ? C212 C211 H21A 120.1 . . ? C213 C212 C211 120.2(8) . . ? C213 C212 H21B 119.9 . . ? C211 C212 H21B 119.9 . . ? C212 C213 C208 119.9(8) . . ? C212 C213 H21C 120.0 . . ? C208 C213 H21C 120.0 . . ? N21 C214 C210 125.7(9) . . ? N21 C214 H21D 117.1 . . ? C210 C214 H21D 117.1 . . ? C216 C215 C220 121.8(8) . . ? C216 C215 N21 121.8(7) . . ? C220 C215 N21 116.4(7) . . ? C215 C216 C217 117.3(8) . . ? C215 C216 P21 118.4(7) . . ? C217 C216 P21 124.1(6) . . ? C218 C217 C216 124.1(8) . . ? C218 C217 H21E 118.0 . . ? C216 C217 H21E 118.0 . . ? C217 C218 C219 117.8(9) . . ? C217 C218 H21F 121.1 . . ? C219 C218 H21F 121.1 . . ? C218 C219 C220 122.5(8) . . ? C218 C219 H21G 118.7 . . ? C220 C219 H21G 118.7 . . ? C215 C220 C219 116.2(7) . . ? C215 C220 H22A 121.9 . . ? C219 C220 H22A 121.9 . . ? C226 C221 C222 120.4(7) . . ? C226 C221 P21 123.7(7) . . ? C222 C221 P21 115.7(5) . . ? C223 C222 C221 116.5(8) . . ? C223 C222 H22B 121.8 . . ? C221 C222 H22B 121.8 . . ? C224 C223 C222 123.2(9) . . ? C224 C223 H22C 118.4 . . ? C222 C223 H22C 118.4 . . ? C225 C224 C223 120.0(8) . . ? C225 C224 H22D 120.0 . . ? C223 C224 H22D 120.0 . . ? C224 C225 C226 120.8(8) . . ? C224 C225 H22E 119.6 . . ? C226 C225 H22E 119.6 . . ? C221 C226 C225 118.9(9) . . ? C221 C226 H22F 120.6 . . ? C225 C226 H22F 120.6 . . ? C232 C227 C228 125.3(8) . . ? C232 C227 P21 114.3(6) . . ? C228 C227 P21 120.4(6) . . ? C229 C228 C227 112.0(8) . . ? C229 C228 H22G 124.0 . . ? C227 C228 H22G 124.0 . . ? C230 C229 C228 122.9(9) . . ? C230 C229 H22H 118.5 . . ? C228 C229 H22H 118.5 . . ? C229 C230 C231 120.8(9) . . ? C229 C230 H23A 119.6 . . ? C231 C230 H23A 119.6 . . ? C232 C231 C230 123.0(9) . . ? C232 C231 H23B 118.5 . . ? C230 C231 H23B 118.5 . . ? C231 C232 C227 115.9(9) . . ? C231 C232 H23C 122.0 . . ? C227 C232 H23C 122.0 . . ? C238 C233 C234 124.6(9) . . ? C238 C233 P20 122.9(9) . . ? C234 C233 P20 112.4(7) . . ? C235 C234 C233 115.9(11) . . ? C235 C234 H23D 122.0 . . ? C233 C234 H23D 122.0 . . ? C236 C235 C234 122.8(14) . . ? C236 C235 H23E 118.6 . . ? C234 C235 H23E 118.6 . . ? C235 C236 C237 118.6(11) . . ? C235 C236 H23F 120.7 . . ? C237 C236 H23F 120.7 . . ? C236 C237 C238 126.3(12) . . ? C236 C237 H23G 116.9 . . ? C238 C237 H23G 116.9 . . ? C233 C238 C237 111.1(12) . . ? C233 C238 H23H 124.4 . . ? C237 C238 H23H 124.4 . . ? C244 C239 C240 123.1(10) . . ? C244 C239 P20 119.5(7) . . ? C240 C239 P20 117.4(8) . . ? C241 C240 C239 121.1(12) . . ? C241 C240 H24A 119.5 . . ? C239 C240 H24A 119.5 . . ? C240 C241 C242 116.0(12) . . ? C240 C241 H24B 122.0 . . ? C242 C241 H24B 122.0 . . ? C241 C242 C243 123.5(12) . . ? C241 C242 H24C 118.3 . . ? C243 C242 H24C 118.3 . . ? C244 C243 C242 113.9(10) . . ? C244 C243 H24D 123.0 . . ? C242 C243 H24D 123.0 . . ? C239 C244 C243 122.4(9) . . ? C239 C244 H24E 118.8 . . ? C243 C244 H24E 118.8 . . ? C301 P30 C333 107.2(4) . . ? C301 P30 C339 100.7(3) . . ? C333 P30 C339 103.0(4) . . ? C301 P30 Cu3 98.8(3) . . ? C333 P30 Cu3 128.5(3) . . ? C339 P30 Cu3 114.8(3) . . ? C316 P31 C321 102.3(4) . . ? C316 P31 C327 106.0(4) . . ? C321 P31 C327 102.9(4) . . ? C316 P31 Cu4 98.5(3) . . ? C321 P31 Cu4 121.4(3) . . ? C327 P31 Cu4 122.7(3) . . ? C307 N30 C302 116.9(7) . . ? C307 N30 Cu3 127.6(6) . . ? C302 N30 Cu3 114.1(6) . . ? C314 N31 C315 117.4(8) . . ? C314 N31 Cu4 136.0(6) . . ? C315 N31 Cu4 104.7(6) . . ? C302 C301 C306 116.7(7) . . ? C302 C301 P30 117.1(6) . . ? C306 C301 P30 126.2(7) . . ? C303 C302 C301 119.8(9) . . ? C303 C302 N30 121.7(8) . . ? C301 C302 N30 118.3(7) . . ? C302 C303 C304 121.3(9) . . ? C302 C303 H30A 119.4 . . ? C304 C303 H30A 119.4 . . ? C305 C304 C303 118.2(7) . . ? C305 C304 H30B 120.9 . . ? C303 C304 H30B 120.9 . . ? C304 C305 C306 124.8(8) . . ? C304 C305 H30C 117.6 . . ? C306 C305 H30C 117.6 . . ? C305 C306 C301 119.1(8) . . ? C305 C306 H30D 120.4 . . ? C301 C306 H30D 120.4 . . ? N30 C307 C308 122.7(8) . . ? N30 C307 H30E 118.6 . . ? C308 C307 H30E 118.6 . . ? C307 C308 C309 119.5(8) . . ? C307 C308 C313 125.5(9) . . ? C309 C308 C313 114.9(8) . . ? C310 C309 C308 121.8(8) . . ? C310 C309 H30F 119.1 . . ? C308 C309 H30F 119.1 . . ? C309 C310 C311 120.4(9) . . ? C309 C310 C314 122.3(8) . . ? C311 C310 C314 117.3(8) . . ? C312 C311 C310 120.0(8) . . ? C312 C311 H31A 120.0 . . ? C310 C311 H31A 120.0 . . ? C311 C312 C313 119.0(8) . . ? C311 C312 H31B 120.5 . . ? C313 C312 H31B 120.5 . . ? C312 C313 C308 123.7(9) . . ? C312 C313 H31C 118.2 . . ? C308 C313 H31C 118.2 . . ? N31 C314 C310 122.4(8) . . ? N31 C314 H31D 118.8 . . ? C310 C314 H31D 118.8 . . ? C320 C315 C316 118.6(9) . . ? C320 C315 N31 120.0(8) . . ? C316 C315 N31 121.3(7) . . ? C317 C316 C315 117.0(7) . . ? C317 C316 P31 126.2(7) . . ? C315 C316 P31 116.8(7) . . ? C318 C317 C316 125.4(10) . . ? C318 C317 H31E 117.3 . . ? C316 C317 H31E 117.3 . . ? C317 C318 C319 118.0(10) . . ? C317 C318 H31F 121.0 . . ? C319 C318 H31F 121.0 . . ? C320 C319 C318 121.0(8) . . ? C320 C319 H31G 119.5 . . ? C318 C319 H31G 119.5 . . ? C315 C320 C319 119.9(9) . . ? C315 C320 H32A 120.0 . . ? C319 C320 H32A 120.0 . . ? C322 C321 C326 119.2(8) . . ? C322 C321 P31 118.9(7) . . ? C326 C321 P31 121.6(6) . . ? C323 C322 C321 119.2(10) . . ? C323 C322 H32B 120.4 . . ? C321 C322 H32B 120.4 . . ? C322 C323 C324 119.3(10) . . ? C322 C323 H32C 120.4 . . ? C324 C323 H32C 120.4 . . ? C325 C324 C323 122.5(10) . . ? C325 C324 H32D 118.7 . . ? C323 C324 H32D 118.7 . . ? C324 C325 C326 121.1(10) . . ? C324 C325 H32E 119.4 . . ? C326 C325 H32E 119.4 . . ? C325 C326 C321 118.5(9) . . ? C325 C326 H32F 120.7 . . ? C321 C326 H32F 120.7 . . ? C328 C327 C332 127.0(8) . . ? C328 C327 P31 120.2(5) . . ? C332 C327 P31 112.8(7) . . ? C329 C328 C327 116.5(8) . . ? C329 C328 H32G 121.7 . . ? C327 C328 H32G 121.7 . . ? C328 C329 C330 122.4(10) . . ? C328 C329 H32H 118.8 . . ? C330 C329 H32H 118.8 . . ? C331 C330 C329 117.2(9) . . ? C331 C330 H33A 121.4 . . ? C329 C330 H33A 121.4 . . ? C332 C331 C330 125.8(8) . . ? C332 C331 H33B 117.1 . . ? C330 C331 H33B 117.1 . . ? C331 C332 C327 110.8(8) . . ? C331 C332 H33C 124.6 . . ? C327 C332 H33C 124.6 . . ? C338 C333 C334 121.6(8) . . ? C338 C333 P30 120.0(6) . . ? C334 C333 P30 118.4(6) . . ? C335 C334 C333 118.1(7) . . ? C335 C334 H33D 121.0 . . ? C333 C334 H33D 121.0 . . ? C336 C335 C334 118.3(9) . . ? C336 C335 H33E 120.9 . . ? C334 C335 H33E 120.9 . . ? C335 C336 C337 123.2(10) . . ? C335 C336 H33F 118.4 . . ? C337 C336 H33F 118.4 . . ? C338 C337 C336 117.5(7) . . ? C338 C337 H33G 121.3 . . ? C336 C337 H33G 121.3 . . ? C333 C338 C337 121.0(8) . . ? C333 C338 H33H 119.5 . . ? C337 C338 H33H 119.5 . . ? C340 C339 C344 119.1(7) . . ? C340 C339 P30 121.7(6) . . ? C344 C339 P30 119.1(6) . . ? C341 C340 C339 121.4(9) . . ? C341 C340 H34A 119.3 . . ? C339 C340 H34A 119.3 . . ? C340 C341 C342 119.0(9) . . ? C340 C341 H34B 120.5 . . ? C342 C341 H34B 120.5 . . ? C343 C342 C341 121.8(8) . . ? C343 C342 H34C 119.1 . . ? C341 C342 H34C 119.1 . . ? C342 C343 C344 118.6(8) . . ? C342 C343 H34D 120.7 . . ? C344 C343 H34D 120.7 . . ? C343 C344 C339 119.9(9) . . ? C343 C344 H34E 120.1 . . ? C339 C344 H34E 120.1 . . ? C433 P40 C439 105.8(4) . . ? C433 P40 C401 107.5(4) . . ? C439 P40 C401 101.7(4) . . ? C433 P40 Cu4 109.0(3) . . ? C439 P40 Cu4 131.4(3) . . ? C401 P40 Cu4 98.9(3) . . ? C415 P41 C427 105.0(5) . . ? C415 P41 C421 99.3(5) . . ? C427 P41 C421 108.3(4) . . ? C415 P41 Cu5 99.5(3) . . ? C427 P41 Cu5 118.2(4) . . ? C421 P41 Cu5 122.4(3) . . ? C407 N40 C402 114.2(8) . . ? C407 N40 Cu4 130.6(7) . . ? C402 N40 Cu4 113.3(5) . . ? C414 N41 C420 115.5(8) . . ? C414 N41 Cu5 130.7(6) . . ? C420 N41 Cu5 112.6(6) . . ? C402 C401 C406 118.4(8) . . ? C402 C401 P40 119.7(7) . . ? C406 C401 P40 121.9(6) . . ? C403 C402 C401 118.5(9) . . ? C403 C402 N40 123.1(7) . . ? C401 C402 N40 118.3(8) . . ? C402 C403 C404 122.7(8) . . ? C402 C403 H40A 118.6 . . ? C404 C403 H40A 118.6 . . ? C403 C404 C405 120.4(9) . . ? C403 C404 H40B 119.8 . . ? C405 C404 H40B 119.8 . . ? C406 C405 C404 118.0(10) . . ? C406 C405 H40C 121.0 . . ? C404 C405 H40C 121.0 . . ? C405 C406 C401 121.7(8) . . ? C405 C406 H40D 119.1 . . ? C401 C406 H40D 119.1 . . ? N40 C407 C408 123.4(9) . . ? N40 C407 H40E 118.3 . . ? C408 C407 H40E 118.3 . . ? C407 C408 C409 118.7(9) . . ? C407 C408 C413 124.8(8) . . ? C409 C408 C413 116.1(8) . . ? C410 C409 C408 119.9(9) . . ? C410 C409 H40F 120.0 . . ? C408 C409 H40F 120.0 . . ? C414 C410 C409 116.7(8) . . ? C414 C410 C411 125.2(8) . . ? C409 C410 C411 118.1(8) . . ? C412 C411 C410 120.8(9) . . ? C412 C411 H41A 119.6 . . ? C410 C411 H41A 119.6 . . ? C413 C412 C411 122.0(9) . . ? C413 C412 H41B 119.0 . . ? C411 C412 H41B 119.0 . . ? C412 C413 C408 122.7(8) . . ? C412 C413 H41C 118.6 . . ? C408 C413 H41C 118.6 . . ? N41 C414 C410 124.0(9) . . ? N41 C414 H41D 118.0 . . ? C410 C414 H41D 118.0 . . ? C416 C415 C420 116.2(10) . . ? C416 C415 P41 123.3(8) . . ? C420 C415 P41 119.7(8) . . ? C417 C416 C415 121.2(10) . . ? C417 C416 H41E 119.4 . . ? C415 C416 H41E 119.4 . . ? C416 C417 C418 120.6(11) . . ? C416 C417 H41F 119.7 . . ? C418 C417 H41F 119.7 . . ? C419 C418 C417 123.1(11) . . ? C419 C418 H41G 118.5 . . ? C417 C418 H41G 118.5 . . ? C418 C419 C420 120.4(10) . . ? C418 C419 H41H 119.8 . . ? C420 C419 H41H 119.8 . . ? C419 C420 N41 123.9(9) . . ? C419 C420 C415 118.4(10) . . ? N41 C420 C415 117.7(10) . . ? C426 C421 C422 119.2(10) . . ? C426 C421 P41 126.4(8) . . ? C422 C421 P41 114.4(8) . . ? C423 C422 C421 115.5(10) . . ? C423 C422 H42A 122.2 . . ? C421 C422 H42A 122.2 . . ? C424 C423 C422 121.1(11) . . ? C424 C423 H42B 119.4 . . ? C422 C423 H42B 119.4 . . ? C425 C424 C423 119.5(11) . . ? C425 C424 H42C 120.3 . . ? C423 C424 H42C 120.3 . . ? C426 C425 C424 123.3(11) . . ? C426 C425 H42D 118.4 . . ? C424 C425 H42D 118.4 . . ? C425 C426 C421 120.6(10) . . ? C425 C426 H42E 119.7 . . ? C421 C426 H42E 119.7 . . ? C428 C427 C432 119.7(9) . . ? C428 C427 P41 116.1(9) . . ? C432 C427 P41 124.1(8) . . ? C429 C428 C427 117.3(12) . . ? C429 C428 H42F 121.3 . . ? C427 C428 H42F 121.3 . . ? C428 C429 C430 122.4(13) . . ? C428 C429 H42G 118.8 . . ? C430 C429 H42G 118.8 . . ? C431 C430 C429 119.9(9) . . ? C431 C430 H43A 120.1 . . ? C429 C430 H43A 120.1 . . ? C430 C431 C432 117.2(10) . . ? C430 C431 H43B 121.4 . . ? C432 C431 H43B 121.4 . . ? C427 C432 C431 123.0(10) . . ? C427 C432 H43C 118.5 . . ? C431 C432 H43C 118.5 . . ? C438 C433 C434 118.7(8) . . ? C438 C433 P40 120.5(8) . . ? C434 C433 P40 120.6(7) . . ? C435 C434 C433 116.5(9) . . ? C435 C434 H43D 121.8 . . ? C433 C434 H43D 121.8 . . ? C434 C435 C436 124.1(10) . . ? C434 C435 H43E 118.0 . . ? C436 C435 H43E 118.0 . . ? C437 C436 C435 118.0(9) . . ? C437 C436 H43F 121.0 . . ? C435 C436 H43F 121.0 . . ? C438 C437 C436 119.1(9) . . ? C438 C437 H43G 120.5 . . ? C436 C437 H43G 120.5 . . ? C437 C438 C433 123.6(9) . . ? C437 C438 H43H 118.2 . . ? C433 C438 H43H 118.2 . . ? C440 C439 C444 120.9(8) . . ? C440 C439 P40 122.9(7) . . ? C444 C439 P40 116.3(6) . . ? C441 C440 C439 122.0(9) . . ? C441 C440 H44A 119.0 . . ? C439 C440 H44A 119.0 . . ? C442 C441 C440 114.6(10) . . ? C442 C441 H44B 122.7 . . ? C440 C441 H44B 122.7 . . ? C441 C442 C443 126.7(10) . . ? C441 C442 H44C 116.7 . . ? C443 C442 H44C 116.7 . . ? C444 C443 C442 119.2(10) . . ? C444 C443 H44D 120.4 . . ? C442 C443 H44D 120.4 . . ? C443 C444 C439 115.5(9) . . ? C443 C444 H44E 122.3 . . ? C439 C444 H44E 122.3 . . ? C539 P50 C501 104.0(5) . . ? C539 P50 C533 104.1(5) . . ? C501 P50 C533 110.6(5) . . ? C539 P50 Cu5 122.4(4) . . ? C501 P50 Cu5 93.5(3) . . ? C533 P50 Cu5 120.2(4) . . ? C521 P51 C527 102.8(5) . . ? C521 P51 C516 107.6(5) . . ? C527 P51 C516 104.3(4) . . ? C521 P51 Cu6 126.1(3) . . ? C527 P51 Cu6 113.6(4) . . ? C516 P51 Cu6 100.6(3) . . ? C507 N50 C502 114.3(9) . . ? C507 N50 Cu5 126.6(8) . . ? C502 N50 Cu5 115.1(6) . . ? C514 N51 C515 113.3(7) . . ? C514 N51 Cu6 127.5(6) . . ? C515 N51 Cu6 114.2(5) . . ? C502 C501 C506 118.7(9) . . ? C502 C501 P50 125.0(9) . . ? C506 C501 P50 116.4(7) . . ? C501 C502 C503 120.1(10) . . ? C501 C502 N50 114.6(9) . . ? C503 C502 N50 125.3(8) . . ? C504 C503 C502 121.0(10) . . ? C504 C503 H50A 119.5 . . ? C502 C503 H50A 119.5 . . ? C503 C504 C505 124.3(12) . . ? C503 C504 H50B 117.8 . . ? C505 C504 H50B 117.9 . . ? C504 C505 C506 117.4(13) . . ? C504 C505 H50C 121.3 . . ? C506 C505 H50C 121.3 . . ? C505 C506 C501 118.2(10) . . ? C505 C506 H50D 120.9 . . ? C501 C506 H50D 120.9 . . ? N50 C507 C508 126.8(10) . . ? N50 C507 H50E 116.6 . . ? C508 C507 H50E 116.6 . . ? C509 C508 C513 124.6(10) . . ? C509 C508 C507 120.4(10) . . ? C513 C508 C507 114.9(9) . . ? C508 C509 C510 118.9(10) . . ? C508 C509 H50F 120.6 . . ? C510 C509 H50F 120.6 . . ? C509 C510 C514 119.5(9) . . ? C509 C510 C511 119.9(9) . . ? C514 C510 C511 120.5(9) . . ? C512 C511 C510 116.4(10) . . ? C512 C511 H51A 121.8 . . ? C510 C511 H51A 121.8 . . ? C513 C512 C511 122.7(10) . . ? C513 C512 H51B 118.7 . . ? C511 C512 H51B 118.7 . . ? C512 C513 C508 117.5(9) . . ? C512 C513 H51C 121.2 . . ? C508 C513 H51C 121.2 . . ? N51 C514 C510 126.7(9) . . ? N51 C514 H51D 116.7 . . ? C510 C514 H51D 116.7 . . ? C520 C515 C516 119.2(9) . . ? C520 C515 N51 122.4(7) . . ? C516 C515 N51 118.4(7) . . ? C517 C516 C515 115.6(8) . . ? C517 C516 P51 126.5(8) . . ? C515 C516 P51 117.6(7) . . ? C518 C517 C516 119.8(10) . . ? C518 C517 H51E 120.1 . . ? C516 C517 H51E 120.1 . . ? C519 C518 C517 125.1(10) . . ? C519 C518 H51F 117.4 . . ? C517 C518 H51F 117.4 . . ? C518 C519 C520 117.4(9) . . ? C518 C519 H51G 121.3 . . ? C520 C519 H51G 121.3 . . ? C519 C520 C515 122.2(8) . . ? C519 C520 H52A 118.9 . . ? C515 C520 H52A 118.9 . . ? C522 C521 C526 116.7(11) . . ? C522 C521 P51 118.1(8) . . ? C526 C521 P51 124.0(8) . . ? C523 C522 C521 124.7(10) . . ? C523 C522 H52B 117.7 . . ? C521 C522 H52B 117.7 . . ? C524 C523 C522 115.8(10) . . ? C524 C523 H52C 122.1 . . ? C522 C523 H52C 122.1 . . ? C523 C524 C525 123.7(12) . . ? C523 C524 H52D 118.1 . . ? C525 C524 H52D 118.1 . . ? C524 C525 C526 117.9(12) . . ? C524 C525 H52E 121.1 . . ? C526 C525 H52E 121.1 . . ? C521 C526 C525 120.0(11) . . ? C521 C526 H52F 120.0 . . ? C525 C526 H52F 120.0 . . ? C532 C527 C528 124.9(9) . . ? C532 C527 P51 120.5(9) . . ? C528 C527 P51 114.3(7) . . ? C529 C528 C527 115.5(10) . . ? C529 C528 H52G 122.2 . . ? C527 C528 H52G 122.2 . . ? C530 C529 C528 121.0(13) . . ? C530 C529 H52H 119.5 . . ? C528 C529 H52H 119.5 . . ? C529 C530 C531 120.0(10) . . ? C529 C530 H53A 120.0 . . ? C531 C530 H53A 120.0 . . ? C532 C531 C530 117.4(10) . . ? C532 C531 H53B 121.3 . . ? C530 C531 H53B 121.3 . . ? C531 C532 C527 121.0(12) . . ? C531 C532 H53C 119.5 . . ? C527 C532 H53C 119.5 . . ? C534 C533 C538 126.5(10) . . ? C534 C533 P50 110.8(8) . . ? C538 C533 P50 122.6(9) . . ? C533 C534 C535 108.9(11) . . ? C533 C534 H53D 125.5 . . ? C535 C534 H53D 125.5 . . ? C536 C535 C534 125.4(12) . . ? C536 C535 H53E 117.3 . . ? C534 C535 H53E 117.3 . . ? C535 C536 C537 123.7(11) . . ? C535 C536 H53F 118.2 . . ? C537 C536 H53F 118.2 . . ? C538 C537 C536 111.0(13) . . ? C538 C537 H53G 124.5 . . ? C536 C537 H53G 124.5 . . ? C537 C538 C533 124.4(14) . . ? C537 C538 H53H 117.8 . . ? C533 C538 H53H 117.8 . . ? C544 C539 C540 121.7(11) . . ? C544 C539 P50 117.1(8) . . ? C540 C539 P50 121.2(9) . . ? C539 C540 C541 114.8(11) . . ? C539 C540 H54A 122.6 . . ? C541 C540 H54A 122.6 . . ? C542 C541 C540 118.6(13) . . ? C542 C541 H54B 120.7 . . ? C540 C541 H54B 120.7 . . ? C541 C542 C543 130.8(14) . . ? C541 C542 H54C 114.6 . . ? C543 C542 H54C 114.6 . . ? C542 C543 C544 113.0(11) . . ? C542 C543 H54D 123.5 . . ? C544 C543 H54D 123.5 . . ? C543 C544 C539 120.5(10) . . ? C543 C544 H54E 119.8 . . ? C539 C544 H54E 119.8 . . ? C633 P60 C639 103.1(4) . . ? C633 P60 C601 105.0(4) . . ? C639 P60 C601 104.1(4) . . ? C633 P60 Cu6 128.4(3) . . ? C639 P60 Cu6 115.0(4) . . ? C601 P60 Cu6 98.4(3) . . ? C627 P61 C616 103.3(4) . . ? C627 P61 C621 103.1(5) . . ? C616 P61 C621 103.7(4) . . ? C627 P61 Cu1 121.2(3) . . ? C616 P61 Cu1 96.2(3) . . ? C621 P61 Cu1 125.1(4) . . ? C607 N60 C602 116.7(7) . . ? C607 N60 Cu6 127.5(6) . . ? C602 N60 Cu6 115.0(6) . . ? C614 N61 C615 115.6(7) . . ? C614 N61 Cu1 135.4(6) . . ? C615 N61 Cu1 107.8(5) . . ? C606 C601 C602 120.0(8) . . ? C606 C601 P60 125.1(7) . . ? C602 C601 P60 114.8(7) . . ? C603 C602 N60 123.6(8) . . ? C603 C602 C601 117.3(8) . . ? N60 C602 C601 118.1(7) . . ? C602 C603 C604 121.7(9) . . ? C602 C603 H60A 119.2 . . ? C604 C603 H60A 119.2 . . ? C603 C604 C605 123.2(8) . . ? C603 C604 H60B 118.4 . . ? C605 C604 H60B 118.4 . . ? C606 C605 C604 115.4(9) . . ? C606 C605 H60C 122.3 . . ? C604 C605 H60C 122.3 . . ? C601 C606 C605 122.0(9) . . ? C601 C606 H60D 119.0 . . ? C605 C606 H60D 119.0 . . ? N60 C607 C608 126.2(8) . . ? N60 C607 H60E 116.9 . . ? C608 C607 H60E 116.9 . . ? C609 C608 C613 119.8(8) . . ? C609 C608 C607 117.8(7) . . ? C613 C608 C607 122.3(9) . . ? C608 C609 C610 119.8(7) . . ? C608 C609 H60F 120.1 . . ? C610 C609 H60F 120.1 . . ? C611 C610 C609 118.3(8) . . ? C611 C610 C614 120.1(8) . . ? C609 C610 C614 121.4(7) . . ? C612 C611 C610 121.3(9) . . ? C612 C611 H61A 119.4 . . ? C610 C611 H61A 119.4 . . ? C611 C612 C613 120.0(8) . . ? C611 C612 H61B 120.0 . . ? C613 C612 H61B 120.0 . . ? C612 C613 C608 120.6(10) . . ? C612 C613 H61C 119.7 . . ? C608 C613 H61C 119.7 . . ? N61 C614 C610 124.9(8) . . ? N61 C614 H61D 117.5 . . ? C610 C614 H61D 117.5 . . ? C616 C615 C620 123.0(8) . . ? C616 C615 N61 120.0(7) . . ? C620 C615 N61 117.0(8) . . ? C615 C616 C617 120.1(8) . . ? C615 C616 P61 120.0(7) . . ? C617 C616 P61 119.9(7) . . ? C616 C617 C618 117.5(9) . . ? C616 C617 H61E 121.2 . . ? C618 C617 H61E 121.2 . . ? C619 C618 C617 119.9(9) . . ? C619 C618 H61F 120.1 . . ? C617 C618 H61F 120.1 . . ? C620 C619 C618 120.6(9) . . ? C620 C619 H61G 119.7 . . ? C618 C619 H61G 119.7 . . ? C615 C620 C619 118.6(9) . . ? C615 C620 H62A 120.7 . . ? C619 C620 H62A 120.7 . . ? C626 C621 C622 120.4(9) . . ? C626 C621 P61 122.2(8) . . ? C622 C621 P61 117.3(9) . . ? C623 C622 C621 119.5(11) . . ? C623 C622 H62B 120.2 . . ? C621 C622 H62B 120.2 . . ? C624 C623 C622 118.4(10) . . ? C624 C623 H62C 120.8 . . ? C622 C623 H62C 120.8 . . ? C623 C624 C625 121.7(10) . . ? C623 C624 H62D 119.2 . . ? C625 C624 H62D 119.2 . . ? C624 C625 C626 123.3(11) . . ? C624 C625 H62E 118.4 . . ? C626 C625 H62E 118.4 . . ? C625 C626 C621 116.5(10) . . ? C625 C626 H62F 121.7 . . ? C621 C626 H62F 121.7 . . ? C628 C627 C632 122.9(7) . . ? C628 C627 P61 123.2(6) . . ? C632 C627 P61 114.0(7) . . ? C629 C628 C627 121.0(8) . . ? C629 C628 H62G 119.5 . . ? C627 C628 H62G 119.5 . . ? C628 C629 C630 118.4(10) . . ? C628 C629 H62H 120.8 . . ? C630 C629 H62H 120.8 . . ? C631 C630 C629 119.1(9) . . ? C631 C630 H63A 120.5 . . ? C629 C630 H63A 120.5 . . ? C630 C631 C632 125.9(8) . . ? C630 C631 H63B 117.1 . . ? C632 C631 H63B 117.1 . . ? C631 C632 C627 112.5(9) . . ? C631 C632 H63C 123.7 . . ? C627 C632 H63C 123.7 . . ? C634 C633 C638 117.8(9) . . ? C634 C633 P60 122.4(6) . . ? C638 C633 P60 119.2(7) . . ? C635 C634 C633 124.2(8) . . ? C635 C634 H63D 117.9 . . ? C633 C634 H63D 117.9 . . ? C634 C635 C636 119.0(9) . . ? C634 C635 H63E 120.5 . . ? C636 C635 H63E 120.5 . . ? C637 C636 C635 119.4(11) . . ? C637 C636 H63F 120.3 . . ? C635 C636 H63F 120.3 . . ? C636 C637 C638 120.9(9) . . ? C636 C637 H63G 119.6 . . ? C638 C637 H63G 119.6 . . ? C633 C638 C637 118.4(9) . . ? C633 C638 H63H 120.8 . . ? C637 C638 H63H 120.8 . . ? C644 C639 C640 120.5(8) . . ? C644 C639 P60 122.3(7) . . ? C640 C639 P60 117.2(7) . . ? C641 C640 C639 116.8(10) . . ? C641 C640 H64A 121.6 . . ? C639 C640 H64A 121.6 . . ? C642 C641 C640 120.6(11) . . ? C642 C641 H64B 119.7 . . ? C640 C641 H64B 119.7 . . ? C643 C642 C641 121.6(9) . . ? C643 C642 H64C 119.2 . . ? C641 C642 H64C 119.2 . . ? C642 C643 C644 122.1(9) . . ? C642 C643 H64D 118.9 . . ? C644 C643 H64D 118.9 . . ? C639 C644 C643 117.8(9) . . ? C639 C644 H64E 121.1 . . ? C643 C644 H64E 121.1 . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.75 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.774 _refine_diff_density_min -1.027 _refine_diff_density_rms 0.184 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.006 0.031 -0.036 8412 5393 ' ' 2 0.768 0.148 0.232 147 106 ' ' 3 0.232 0.648 0.268 147 106 ' ' 4 0.768 0.352 0.732 147 105 ' ' 5 0.232 0.852 0.768 147 104 ' ' _platon_squeeze_details ; ; data_3s _database_code_depnum_ccdc_archive 'CCDC 907594' #TrackingRef 'usp108solvate.CIF' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C88 H68 Cu2 N4 P4), 4(F6 P), C5 H12, 5(H2O)' _chemical_formula_sum 'C181 H158 Cu4 F24 N8 O5 P12' _chemical_formula_weight 3607.02 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' P P 0.1023 0.0942 '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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c _symmetry_space_group_name_Hall -P2ybc 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 12.9676(14) _cell_length_b 47.180(5) _cell_length_c 18.0286(15) _cell_angle_alpha 90.00 _cell_angle_beta 128.169(5) _cell_angle_gamma 90.00 _cell_volume 8671.8(15) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 9909 _cell_measurement_theta_min 4.00 _cell_measurement_theta_max 28.85 _exptl_crystal_description Block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.378 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3684 _exptl_absorpt_coefficient_mu 0.677 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8489 _exptl_absorpt_correction_T_max 0.9605 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 70538 _diffrn_reflns_av_R_equivalents 0.0600 _diffrn_reflns_av_sigmaI/netI 0.0707 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -60 _diffrn_reflns_limit_k_max 59 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_max 27.10 _reflns_number_total 19083 _reflns_number_gt 12947 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1086P)^2^+36.6119P] 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 19083 _refine_ls_number_parameters 1119 _refine_ls_number_restraints 18 _refine_ls_R_factor_all 0.1296 _refine_ls_R_factor_gt 0.0831 _refine_ls_wR_factor_ref 0.2623 _refine_ls_wR_factor_gt 0.2258 _refine_ls_goodness_of_fit_ref 1.160 _refine_ls_restrained_S_all 1.161 _refine_ls_shift/su_max 0.039 _refine_ls_shift/su_mean 0.002 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 0.98241(4) 0.215486(10) 0.77517(3) 0.01870(11) Uani 1 1 d . . . Cu2 Cu 0.99745(4) 0.034903(10) 0.76127(3) 0.01657(11) Uani 1 1 d . . . P1A P 0.80108(8) 0.23647(2) 0.65023(6) 0.0187(2) Uani 1 1 d . . . P2A P 0.82424(8) 0.01273(2) 0.63274(6) 0.0154(2) Uani 1 1 d . . . N1A N 0.8504(2) 0.19829(6) 0.79530(19) 0.0150(7) Uani 1 1 d . . . N2A N 0.8593(3) 0.04832(6) 0.7779(2) 0.0163(7) Uani 1 1 d . . . C1A C 0.7261(3) 0.24039(8) 0.7071(2) 0.0183(9) Uani 1 1 d . . . C2A C 0.7631(3) 0.22060(8) 0.7778(3) 0.0197(9) Uani 1 1 d . . . C3A C 0.7208(3) 0.22347(8) 0.8322(3) 0.0226(9) Uani 1 1 d . . . H3AA H 0.7474 0.2101 0.8804 0.027 Uiso 1 1 calc R . . C4A C 0.6391(4) 0.24605(9) 0.8157(3) 0.0290(10) Uani 1 1 d . . . H4AA H 0.6075 0.2477 0.8510 0.035 Uiso 1 1 calc R . . C5A C 0.6044(4) 0.26622(9) 0.7462(3) 0.0264(10) Uani 1 1 d . . . H5AA H 0.5515 0.2820 0.7361 0.032 Uiso 1 1 calc R . . C6A C 0.6469(4) 0.26324(9) 0.6922(3) 0.0260(11) Uani 1 1 d . . . H6AA H 0.6218 0.2768 0.6449 0.031 Uiso 1 1 calc R . . C7A C 0.8254(3) 0.17378(8) 0.8110(2) 0.0193(9) Uani 1 1 d . . . H7AA H 0.7493 0.1717 0.8070 0.023 Uiso 1 1 calc R . . C8A C 0.9069(3) 0.14873(8) 0.8346(2) 0.0177(8) Uani 1 1 d . . . C9A C 0.8434(3) 0.12286(8) 0.8137(2) 0.0189(9) Uani 1 1 d . . . H9AA H 0.7544 0.1223 0.7896 0.023 Uiso 1 1 calc R . . C10A C 0.9099(3) 0.09784(8) 0.8279(2) 0.0168(8) Uani 1 1 d . . . C11A C 1.0426(3) 0.09853(8) 0.8699(2) 0.0188(9) Uani 1 1 d . . . H11A H 1.0885 0.0814 0.8802 0.023 Uiso 1 1 calc R . . C12A C 1.1075(3) 0.12412(8) 0.8964(2) 0.0195(9) Uani 1 1 d . . . H12A H 1.1993 0.1245 0.9282 0.023 Uiso 1 1 calc R . . C13A C 1.0406(3) 0.14940(8) 0.8772(2) 0.0178(8) Uani 1 1 d . . . H13A H 1.0852 0.1670 0.8928 0.021 Uiso 1 1 calc R . . C14A C 0.8311(3) 0.07206(8) 0.7967(2) 0.0178(8) Uani 1 1 d . . . H14A H 0.7522 0.0729 0.7897 0.021 Uiso 1 1 calc R . . C15A C 0.7713(3) 0.02566(7) 0.7538(2) 0.0166(9) Uani 1 1 d . . . C16A C 0.7396(3) 0.00689(8) 0.6818(2) 0.0171(8) Uani 1 1 d . . . C17A C 0.6537(3) -0.01538(8) 0.6586(3) 0.0237(10) Uani 1 1 d . . . H17A H 0.6300 -0.0279 0.6091 0.028 Uiso 1 1 calc R . . C18A C 0.6023(4) -0.01960(9) 0.7058(3) 0.0294(11) Uani 1 1 d . . . H18A H 0.5448 -0.0351 0.6893 0.035 Uiso 1 1 calc R . . C19A C 0.6348(4) -0.00121(9) 0.7769(3) 0.0300(11) Uani 1 1 d . . . H19A H 0.5981 -0.0038 0.8085 0.036 Uiso 1 1 calc R . . C20A C 0.7214(3) 0.02120(9) 0.8028(3) 0.0244(10) Uani 1 1 d . . . H20A H 0.7462 0.0334 0.8534 0.029 Uiso 1 1 calc R . . C21A C 0.8132(3) -0.02041(8) 0.5781(2) 0.0219(10) Uani 1 1 d . . . C22A C 0.9264(4) -0.03654(10) 0.6224(3) 0.0357(12) Uani 1 1 d . . . H22A H 1.0066 -0.0293 0.6771 0.043 Uiso 1 1 calc R . . C23A C 0.9243(5) -0.06312(11) 0.5879(4) 0.0524(18) Uani 1 1 d . . . H23A H 1.0016 -0.0743 0.6204 0.063 Uiso 1 1 calc R . . C24A C 0.8085(5) -0.07307(10) 0.5057(3) 0.0478(16) Uani 1 1 d . . . H24A H 0.8060 -0.0911 0.4810 0.057 Uiso 1 1 calc R . . C25A C 0.6943(4) -0.05623(10) 0.4590(3) 0.0361(12) Uani 1 1 d . . . H25A H 0.6149 -0.0631 0.4028 0.043 Uiso 1 1 calc R . . C26A C 0.6957(4) -0.02996(9) 0.4934(3) 0.0263(10) Uani 1 1 d . . . H26A H 0.6189 -0.0186 0.4606 0.032 Uiso 1 1 calc R . . C27A C 0.7259(3) 0.03823(8) 0.5390(2) 0.0203(9) Uani 1 1 d . . . C28A C 0.6286(4) 0.05436(8) 0.5284(3) 0.0235(10) Uani 1 1 d . . . H28A H 0.6002 0.0500 0.5646 0.028 Uiso 1 1 calc R . . C29A C 0.5719(5) 0.07696(9) 0.4655(3) 0.0367(14) Uani 1 1 d . . . H29A H 0.5062 0.0881 0.4595 0.044 Uiso 1 1 calc R . . C30A C 0.6117(5) 0.08303(9) 0.4118(3) 0.0403(15) Uani 1 1 d . . . H30A H 0.5718 0.0983 0.3682 0.048 Uiso 1 1 calc R . . C31A C 0.7084(5) 0.06730(10) 0.4201(3) 0.0400(13) Uani 1 1 d . . . H31A H 0.7355 0.0717 0.3831 0.048 Uiso 1 1 calc R . . C32A C 0.7646(4) 0.04516(9) 0.4829(3) 0.0291(11) Uani 1 1 d . . . H32A H 0.8309 0.0342 0.4890 0.035 Uiso 1 1 calc R . . C33A C 0.7014(3) 0.21098(8) 0.5552(3) 0.0225(10) Uani 1 1 d . . . C34A C 0.6099(4) 0.19373(9) 0.5490(3) 0.0296(12) Uani 1 1 d . . . H34A H 0.5861 0.1970 0.5887 0.036 Uiso 1 1 calc R . . C35A C 0.5529(5) 0.17151(10) 0.4838(3) 0.0438(16) Uani 1 1 d . . . H35A H 0.4897 0.1597 0.4788 0.053 Uiso 1 1 calc R . . C36A C 0.5882(5) 0.16670(10) 0.4264(3) 0.0543(19) Uani 1 1 d . . . H36A H 0.5503 0.1514 0.3830 0.065 Uiso 1 1 calc R . . C37A C 0.6771(5) 0.18392(11) 0.4322(3) 0.0494(16) Uani 1 1 d . . . H37A H 0.6994 0.1808 0.3916 0.059 Uiso 1 1 calc R . . C38A C 0.7348(4) 0.20568(10) 0.4957(3) 0.0357(12) Uani 1 1 d . . . H38A H 0.7978 0.2173 0.4997 0.043 Uiso 1 1 calc R . . C39A C 0.7753(4) 0.27043(9) 0.5944(3) 0.0277(10) Uani 1 1 d . . . C40A C 0.8738(6) 0.28995(12) 0.6431(4) 0.066(2) Uani 1 1 d . . . H40A H 0.9554 0.2848 0.7010 0.079 Uiso 1 1 calc R . . C41A C 0.8548(8) 0.31731(14) 0.6079(5) 0.088(3) Uani 1 1 d U . . H41A H 0.9240 0.3308 0.6409 0.106 Uiso 1 1 calc R . . C42A C 0.7335(7) 0.32494(13) 0.5240(4) 0.077(2) Uani 1 1 d . . . H42A H 0.7183 0.3439 0.5015 0.093 Uiso 1 1 calc R . . C43A C 0.6368(5) 0.30502(11) 0.4744(3) 0.0506(14) Uani 1 1 d . . . H43A H 0.5562 0.3097 0.4152 0.061 Uiso 1 1 calc R . . C44A C 0.6567(4) 0.27803(10) 0.5106(3) 0.0305(10) Uani 1 1 d . . . H44A H 0.5878 0.2645 0.4774 0.037 Uiso 1 1 calc R . . P1B P 1.16034(8) 0.23654(2) 0.90258(6) 0.0179(2) Uani 1 1 d . . . P2B P 1.18440(8) 0.01510(2) 0.88286(6) 0.0157(2) Uani 1 1 d . . . N1B N 1.1167(3) 0.20210(7) 0.7522(2) 0.0177(7) Uani 1 1 d . . . N2B N 1.1235(3) 0.05139(6) 0.73294(19) 0.0158(7) Uani 1 1 d . . . C1B C 1.2357(3) 0.24398(8) 0.8469(2) 0.0180(9) Uani 1 1 d . . . C2B C 1.2014(3) 0.22574(8) 0.7729(2) 0.0161(8) Uani 1 1 d . . . C3B C 1.2415(3) 0.23083(8) 0.7197(3) 0.0232(10) Uani 1 1 d . . . H3BA H 1.2151 0.2186 0.6688 0.028 Uiso 1 1 calc R . . C4B C 1.3202(4) 0.25368(9) 0.7406(3) 0.0271(10) Uani 1 1 d . . . H4BA H 1.3494 0.2572 0.7043 0.032 Uiso 1 1 calc R . . C5B C 1.3582(4) 0.27193(9) 0.8144(3) 0.0306(12) Uani 1 1 d . . . H5BA H 1.4134 0.2877 0.8287 0.037 Uiso 1 1 calc R . . C6B C 1.3155(3) 0.26699(8) 0.8657(3) 0.0230(10) Uani 1 1 d . . . H6BA H 1.3408 0.2796 0.9155 0.028 Uiso 1 1 calc R . . C7B C 1.1449(3) 0.17866(8) 0.7328(2) 0.0188(8) Uani 1 1 d . . . H7BA H 1.2232 0.1782 0.7390 0.023 Uiso 1 1 calc R . . C8B C 1.0686(3) 0.15265(8) 0.7022(2) 0.0167(8) Uani 1 1 d . . . C9B C 1.1328(3) 0.12751(8) 0.7151(2) 0.0194(9) Uani 1 1 d . . . H9BA H 1.2217 0.1281 0.7388 0.023 Uiso 1 1 calc R . . C10B C 1.0704(3) 0.10155(7) 0.6942(2) 0.0149(8) Uani 1 1 d . . . C11B C 0.9388(3) 0.10085(8) 0.6544(2) 0.0165(9) Uani 1 1 d . . . H11B H 0.8948 0.0832 0.6388 0.020 Uiso 1 1 calc R . . C12B C 0.8705(3) 0.12581(8) 0.6373(2) 0.0183(9) Uani 1 1 d . . . H12B H 0.7797 0.1252 0.6086 0.022 Uiso 1 1 calc R . . C13B C 0.9354(3) 0.15159(8) 0.6621(2) 0.0178(9) Uani 1 1 d . . . H13B H 0.8893 0.1686 0.6520 0.021 Uiso 1 1 calc R . . C14B C 1.1486(3) 0.07603(8) 0.7167(2) 0.0184(9) Uani 1 1 d . . . H14B H 1.2241 0.0777 0.7197 0.022 Uiso 1 1 calc R . . C15B C 1.2054(3) 0.02856(7) 0.7460(2) 0.0153(8) Uani 1 1 d . . . C16B C 1.2471(3) 0.00906(8) 0.8176(2) 0.0149(8) Uani 1 1 d . . . C17B C 1.3204(3) -0.01412(8) 0.8280(2) 0.0182(9) Uani 1 1 d . . . H17B H 1.3504 -0.0273 0.8774 0.022 Uiso 1 1 calc R . . C18B C 1.3510(4) -0.01845(9) 0.7671(3) 0.0262(10) Uani 1 1 d . . . H18B H 1.3990 -0.0347 0.7734 0.031 Uiso 1 1 calc R . . C19B C 1.3109(4) 0.00110(9) 0.6982(3) 0.0270(10) Uani 1 1 d . . . H19B H 1.3342 -0.0014 0.6580 0.032 Uiso 1 1 calc R . . C20B C 1.2367(3) 0.02448(9) 0.6858(3) 0.0250(10) Uani 1 1 d . . . H20B H 1.2076 0.0376 0.6365 0.030 Uiso 1 1 calc R . . C21B C 1.2083(3) -0.01811(8) 0.9404(3) 0.0227(9) Uani 1 1 d . . . C22B C 1.3324(4) -0.02705(9) 1.0196(3) 0.0249(10) Uani 1 1 d . . . H22B H 1.4059 -0.0148 1.0479 0.030 Uiso 1 1 calc R . . C23B C 1.3475(4) -0.05389(10) 1.0566(3) 0.0353(11) Uani 1 1 d . . . H23B H 1.4318 -0.0601 1.1096 0.042 Uiso 1 1 calc R . . C24B C 1.2402(5) -0.07180(11) 1.0167(4) 0.0520(16) Uani 1 1 d . . . H24B H 1.2517 -0.0903 1.0417 0.062 Uiso 1 1 calc R . . C25B C 1.1162(6) -0.06276(11) 0.9401(4) 0.0567(18) Uani 1 1 d . . . H25B H 1.0424 -0.0748 0.9133 0.068 Uiso 1 1 calc R . . C26B C 1.1012(5) -0.03566(10) 0.9031(3) 0.0421(15) Uani 1 1 d . . . H26B H 1.0163 -0.0292 0.8516 0.050 Uiso 1 1 calc R . . C27B C 1.2957(3) 0.04008(8) 0.9756(2) 0.0202(10) Uani 1 1 d . . . C28B C 1.2734(4) 0.04662(9) 1.0412(3) 0.0293(11) Uani 1 1 d . . . H28B H 1.2099 0.0364 1.0406 0.035 Uiso 1 1 calc R . . C29B C 1.3446(5) 0.06795(10) 1.1058(3) 0.0410(14) Uani 1 1 d . . . H29B H 1.3289 0.0723 1.1496 0.049 Uiso 1 1 calc R . . C30B C 1.4362(4) 0.08292(10) 1.1090(3) 0.0369(14) Uani 1 1 d . . . H30B H 1.4845 0.0974 1.1549 0.044 Uiso 1 1 calc R . . C31B C 1.4593(4) 0.07709(10) 1.0454(3) 0.0385(14) Uani 1 1 d . . . H31B H 1.5230 0.0876 1.0470 0.046 Uiso 1 1 calc R . . C32B C 1.3879(4) 0.05551(9) 0.9783(3) 0.0258(11) Uani 1 1 d . . . H32B H 1.4036 0.0515 0.9344 0.031 Uiso 1 1 calc R . . C33B C 1.2652(3) 0.21095(8) 0.9955(3) 0.0207(10) Uani 1 1 d . . . C34B C 1.2349(4) 0.20340(9) 1.0542(3) 0.0277(11) Uani 1 1 d . . . H34B H 1.1671 0.2131 1.0498 0.033 Uiso 1 1 calc R . . C35B C 1.3025(5) 0.18189(10) 1.1190(3) 0.0402(13) Uani 1 1 d . . . H35B H 1.2818 0.1768 1.1594 0.048 Uiso 1 1 calc R . . C36B C 1.4015(5) 0.16756(10) 1.1250(3) 0.0429(16) Uani 1 1 d . . . H36B H 1.4481 0.1527 1.1695 0.051 Uiso 1 1 calc R . . C37B C 1.4318(5) 0.17489(10) 1.0670(3) 0.0420(16) Uani 1 1 d . . . H37B H 1.4994 0.1651 1.0714 0.050 Uiso 1 1 calc R . . C38B C 1.3648(4) 0.19649(9) 1.0022(3) 0.0281(11) Uani 1 1 d . . . H38B H 1.3862 0.2015 0.9622 0.034 Uiso 1 1 calc R . . C39B C 1.1779(4) 0.26911(8) 0.9627(3) 0.0236(10) Uani 1 1 d . . . C40B C 1.2999(4) 0.27822(9) 1.0431(3) 0.0252(10) Uani 1 1 d . . . H40B H 1.3747 0.2664 1.0706 0.030 Uiso 1 1 calc R . . C41B C 1.3121(4) 0.30413(9) 1.0824(3) 0.0352(12) Uani 1 1 d . . . H41B H 1.3955 0.3104 1.1364 0.042 Uiso 1 1 calc R . . C42B C 1.2023(5) 0.32108(10) 1.0431(3) 0.0437(14) Uani 1 1 d . . . H42B H 1.2109 0.3391 1.0702 0.052 Uiso 1 1 calc R . . C43B C 1.0797(5) 0.31206(10) 0.9644(3) 0.0471(15) Uani 1 1 d . . . H43B H 1.0047 0.3236 0.9387 0.056 Uiso 1 1 calc R . . C44B C 1.0673(4) 0.28614(9) 0.9236(3) 0.0344(13) Uani 1 1 d . . . H44B H 0.9840 0.2800 0.8693 0.041 Uiso 1 1 calc R . . P1 P 0.77593(12) 0.12881(3) 0.28404(10) 0.0443(4) Uani 1 1 d . . . F10 F 0.8795(4) 0.12732(9) 0.3959(3) 0.0852(16) Uani 1 1 d . . . F11 F 0.7747(3) 0.16270(7) 0.2888(3) 0.0702(12) Uani 1 1 d . . . F12 F 0.8912(3) 0.12963(9) 0.2763(3) 0.0876(14) Uani 1 1 d . . . F13 F 0.7736(3) 0.09497(7) 0.2790(2) 0.0579(10) Uani 1 1 d . . . F14 F 0.6601(3) 0.12752(7) 0.2922(2) 0.0551(9) Uani 1 1 d . . . F15 F 0.6711(3) 0.12977(7) 0.1718(2) 0.0587(10) Uani 1 1 d . . . P2 P 0.48648(9) 0.12454(2) 0.75902(7) 0.0219(2) Uani 1 1 d . . . F20 F 0.6295(2) 0.13258(6) 0.85131(17) 0.0389(8) Uani 1 1 d . . . F21 F 0.4278(2) 0.15271(5) 0.76929(17) 0.0354(7) Uani 1 1 d . . . F22 F 0.5156(2) 0.14123(6) 0.69719(18) 0.0445(7) Uani 1 1 d . . . F23 F 0.5451(2) 0.09604(6) 0.74993(18) 0.0384(7) Uani 1 1 d . . . F24 F 0.4580(2) 0.10842(6) 0.82284(18) 0.0452(8) Uani 1 1 d . . . F25 F 0.3440(2) 0.11634(6) 0.66761(18) 0.0424(8) Uani 1 1 d . . . O1 O 1.1980(7) 0.3434(3) 0.8049(6) 0.099(4) Uani 0.50 1 d P A 1 O2 O 1.2171(8) 0.4057(3) 0.7978(7) 0.121(5) Uani 0.50 1 d P B 1 O3 O 1.2189(10) 0.3798(3) 0.7348(9) 0.123(5) Uani 0.50 1 d P C 5 C102 C 1.1566(15) 0.3692(4) 0.7510(9) 0.081(4) Uani 0.50 1 d PU D 2 H10A H 1.0753 0.3740 0.7420 0.098 Uiso 0.50 1 calc PR D 2 H10B H 1.1593 0.3483 0.7467 0.098 Uiso 0.50 1 calc PR D 2 C103 C 1.1509(13) 0.3831(4) 0.6684(9) 0.093(4) Uani 0.50 1 d P D 2 H10C H 1.1247 0.4031 0.6646 0.112 Uiso 0.50 1 calc PR D 2 H10D H 1.2424 0.3835 0.6909 0.112 Uiso 0.50 1 calc PR D 2 C100 C 1.2326(12) 0.3615(4) 0.9023(11) 0.109(5) Uani 0.50 1 d P D 2 H10E H 1.1559 0.3703 0.8915 0.163 Uiso 0.50 1 calc PR D 2 H10F H 1.3072 0.3623 0.9697 0.163 Uiso 0.50 1 calc PR D 2 H10G H 1.2128 0.3417 0.8817 0.163 Uiso 0.50 1 calc PR D 2 C104 C 1.0916(18) 0.3754(4) 0.5959(11) 0.147(7) Uani 0.50 1 d P D 2 H10H H 1.0695 0.3554 0.5942 0.221 Uiso 0.50 1 calc PR D 2 H10I H 1.1413 0.3773 0.5717 0.221 Uiso 0.50 1 calc PR D 2 H10J H 1.0108 0.3866 0.5566 0.221 Uiso 0.50 1 calc PR D 2 C101 C 1.2679(19) 0.3781(3) 0.8440(9) 0.104(7) Uani 0.50 1 d PU D 2 H10K H 1.2699 0.3988 0.8523 0.125 Uiso 0.50 1 calc PR D 2 H10L H 1.3521 0.3716 0.8597 0.125 Uiso 0.50 1 calc PR D 2 O4 O 1.1096(19) 0.3839(5) 0.762(2) 0.153(10) Uani 0.25 1 d P E 3 O5 O 1.3336(14) 0.3771(5) 0.7315(16) 0.102(7) Uani 0.25 1 d P F 3 O6 O 1.218(2) 0.4105(5) 0.741(2) 0.125(13) Uani 0.25 1 d P G 4 O7 O 1.217(3) 0.3470(6) 0.740(2) 0.134(11) Uani 0.25 1 d PU H 4 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 0.01228(15) 0.0167(2) 0.02161(18) -0.00036(15) 0.00774(13) -0.00084(16) Cu2 0.00886(15) 0.0126(2) 0.01942(17) -0.00088(15) 0.00433(13) 0.00051(15) P1A 0.0178(3) 0.0197(5) 0.0173(3) 0.0029(3) 0.0102(3) 0.0034(4) P2A 0.0128(3) 0.0142(4) 0.0167(3) -0.0029(3) 0.0078(3) -0.0032(3) N1A 0.0155(10) 0.0166(15) 0.0165(10) -0.0019(10) 0.0117(8) -0.0004(11) N2A 0.0122(10) 0.0114(14) 0.0206(12) 0.0006(10) 0.0079(9) -0.0015(11) C1A 0.0179(14) 0.0156(17) 0.0110(13) 0.0002(12) 0.0037(11) -0.0014(14) C2A 0.0162(12) 0.0143(17) 0.0258(15) -0.0031(13) 0.0116(11) -0.0022(13) C3A 0.0304(13) 0.0179(18) 0.0316(14) 0.0031(13) 0.0253(11) 0.0015(14) C4A 0.0336(14) 0.030(2) 0.0361(16) 0.0039(15) 0.0278(12) 0.0084(16) C5A 0.0297(15) 0.022(2) 0.0290(16) 0.0012(14) 0.0190(12) 0.0084(16) C6A 0.0205(15) 0.023(2) 0.0226(16) 0.0009(14) 0.0076(13) 0.0066(16) C7A 0.0194(12) 0.0157(18) 0.0238(14) -0.0041(12) 0.0138(11) -0.0001(14) C8A 0.0195(12) 0.0172(17) 0.0191(13) -0.0022(12) 0.0133(10) 0.0017(14) C9A 0.0173(12) 0.0171(18) 0.0249(14) 0.0015(12) 0.0143(10) 0.0015(13) C10A 0.0192(12) 0.0131(16) 0.0188(13) -0.0004(12) 0.0120(10) 0.0009(13) C11A 0.0183(13) 0.0124(17) 0.0217(14) 0.0022(12) 0.0103(11) 0.0038(13) C12A 0.0159(12) 0.0205(19) 0.0220(14) -0.0024(13) 0.0117(11) -0.0010(14) C13A 0.0206(12) 0.0155(17) 0.0193(13) -0.0023(12) 0.0132(10) -0.0019(14) C14A 0.0219(12) 0.0149(17) 0.0196(13) 0.0014(12) 0.0143(10) -0.0008(14) C15A 0.0134(12) 0.0100(16) 0.0192(14) 0.0003(12) 0.0066(11) -0.0036(13) C16A 0.0146(12) 0.0174(17) 0.0191(13) 0.0059(12) 0.0103(10) 0.0036(13) C17A 0.0243(14) 0.0174(18) 0.0287(15) -0.0037(14) 0.0161(12) -0.0062(15) C18A 0.0271(15) 0.023(2) 0.0373(18) -0.0046(15) 0.0194(13) -0.0108(16) C19A 0.0358(15) 0.025(2) 0.0362(17) 0.0012(15) 0.0256(13) -0.0099(17) C20A 0.0254(14) 0.0183(19) 0.0286(16) 0.0009(14) 0.0162(12) -0.0031(15) C21A 0.0267(15) 0.0161(18) 0.0192(14) -0.0045(13) 0.0122(12) -0.0041(15) C22A 0.0332(18) 0.032(2) 0.0336(19) -0.0064(17) 0.0163(15) 0.0059(19) C23A 0.053(3) 0.032(3) 0.051(3) -0.001(2) 0.022(2) 0.017(2) C24A 0.071(3) 0.021(2) 0.043(2) -0.0051(18) 0.031(2) 0.002(2) C25A 0.052(2) 0.028(2) 0.0307(17) -0.0140(15) 0.0266(14) -0.0164(19) C26A 0.0318(16) 0.023(2) 0.0213(15) -0.0047(14) 0.0150(12) -0.0099(16) C27A 0.0200(14) 0.0193(18) 0.0144(13) -0.0018(13) 0.0070(11) -0.0061(14) C28A 0.0238(15) 0.0202(19) 0.0170(14) -0.0021(13) 0.0079(12) -0.0026(15) C29A 0.043(2) 0.022(2) 0.0245(18) 0.0013(16) 0.0107(16) 0.0083(19) C30A 0.058(3) 0.016(2) 0.0266(19) -0.0013(15) 0.0156(18) -0.006(2) C31A 0.059(2) 0.029(2) 0.0240(17) -0.0045(16) 0.0221(16) -0.020(2) C32A 0.0343(16) 0.025(2) 0.0270(16) -0.0055(15) 0.0182(13) -0.0101(17) C33A 0.0195(14) 0.0208(19) 0.0184(14) 0.0039(13) 0.0072(12) 0.0119(15) C34A 0.0267(17) 0.024(2) 0.0219(17) -0.0009(15) 0.0068(14) 0.0041(17) C35A 0.042(2) 0.023(2) 0.029(2) 0.0011(18) 0.0030(19) -0.001(2) C36A 0.069(3) 0.027(2) 0.026(2) -0.0086(18) 0.009(2) 0.021(2) C37A 0.071(3) 0.040(3) 0.0224(18) -0.0002(18) 0.0214(18) 0.023(2) C38A 0.0464(19) 0.034(2) 0.0237(16) 0.0084(16) 0.0204(14) 0.018(2) C39A 0.0420(16) 0.023(2) 0.0281(15) 0.0058(14) 0.0266(12) 0.0045(17) C40A 0.076(4) 0.036(3) 0.041(3) 0.012(2) 0.014(3) -0.022(3) C41A 0.111(4) 0.046(3) 0.060(3) 0.013(3) 0.029(3) -0.026(3) C42A 0.134(5) 0.032(3) 0.055(3) 0.016(2) 0.054(3) 0.006(3) C43A 0.078(2) 0.042(3) 0.0396(19) 0.0209(18) 0.0408(17) 0.032(2) C44A 0.0399(15) 0.031(2) 0.0344(15) 0.0115(15) 0.0299(12) 0.0141(17) P1B 0.0154(3) 0.0155(4) 0.0188(3) -0.0026(3) 0.0086(3) -0.0027(3) P2B 0.0122(3) 0.0138(4) 0.0159(3) 0.0021(3) 0.0061(3) 0.0029(3) N1B 0.0169(10) 0.0142(15) 0.0212(12) -0.0015(10) 0.0114(9) -0.0024(11) N2B 0.0170(10) 0.0123(14) 0.0183(11) 0.0014(10) 0.0109(8) 0.0027(11) C1B 0.0123(12) 0.0117(16) 0.0234(14) -0.0009(12) 0.0077(11) -0.0046(13) C2B 0.0130(11) 0.0152(17) 0.0210(13) 0.0016(12) 0.0109(10) 0.0023(13) C3B 0.0273(14) 0.0169(18) 0.0279(15) -0.0023(13) 0.0184(12) -0.0032(15) C4B 0.0266(14) 0.028(2) 0.0298(15) 0.0028(15) 0.0191(12) -0.0040(16) C5B 0.0296(17) 0.021(2) 0.0315(18) 0.0003(15) 0.0143(14) -0.0103(17) C6B 0.0212(14) 0.0205(19) 0.0231(15) -0.0049(13) 0.0116(12) -0.0064(15) C7B 0.0213(12) 0.0145(17) 0.0275(14) 0.0020(12) 0.0184(10) 0.0020(13) C8B 0.0215(12) 0.0124(16) 0.0204(13) 0.0008(12) 0.0150(10) -0.0024(13) C9B 0.0208(12) 0.0163(18) 0.0265(14) -0.0002(12) 0.0173(11) 0.0007(14) C10B 0.0195(12) 0.0113(16) 0.0159(12) 0.0015(11) 0.0120(10) 0.0007(13) C11B 0.0173(13) 0.0109(16) 0.0171(13) -0.0002(12) 0.0085(10) -0.0003(13) C12B 0.0132(12) 0.0210(18) 0.0188(14) -0.0016(12) 0.0090(10) 0.0001(13) C13B 0.0182(12) 0.0145(17) 0.0198(13) -0.0001(12) 0.0112(10) 0.0033(13) C14B 0.0174(12) 0.0173(18) 0.0195(13) -0.0012(12) 0.0108(10) -0.0001(14) C15B 0.0138(12) 0.0109(16) 0.0192(13) -0.0017(12) 0.0092(10) 0.0024(13) C16B 0.0137(11) 0.0149(17) 0.0201(12) -0.0035(12) 0.0125(9) 0.0018(13) C17B 0.0178(12) 0.0149(17) 0.0233(14) 0.0030(12) 0.0134(10) 0.0037(13) C18B 0.0313(14) 0.0206(19) 0.0333(16) -0.0008(14) 0.0232(12) 0.0061(16) C19B 0.0358(15) 0.024(2) 0.0304(15) -0.0016(14) 0.0251(12) 0.0022(16) C20B 0.0253(14) 0.0193(19) 0.0296(16) 0.0039(14) 0.0166(12) 0.0071(15) C21B 0.0284(14) 0.0145(18) 0.0250(15) 0.0058(13) 0.0164(12) 0.0024(15) C22B 0.0277(14) 0.027(2) 0.0212(14) 0.0058(14) 0.0156(11) 0.0103(16) C23B 0.0490(18) 0.031(2) 0.0331(16) 0.0157(15) 0.0289(14) 0.0191(19) C24B 0.082(3) 0.024(2) 0.050(2) 0.0153(18) 0.041(2) 0.007(2) C25B 0.066(3) 0.033(3) 0.054(3) 0.010(2) 0.029(2) -0.015(3) C26B 0.041(2) 0.029(2) 0.036(2) 0.0087(18) 0.0132(18) -0.008(2) C27B 0.0144(13) 0.0143(17) 0.0201(15) -0.0005(13) 0.0047(11) 0.0076(14) C28B 0.0323(17) 0.024(2) 0.0239(16) -0.0022(15) 0.0134(13) 0.0037(17) C29B 0.053(2) 0.032(2) 0.0215(17) -0.0023(16) 0.0150(16) 0.014(2) C30B 0.040(2) 0.021(2) 0.0265(19) -0.0035(16) 0.0089(17) 0.0041(19) C31B 0.0259(19) 0.027(2) 0.036(2) -0.0034(18) 0.0053(17) -0.0046(19) C32B 0.0205(15) 0.021(2) 0.0231(16) -0.0018(14) 0.0069(13) 0.0018(16) C33B 0.0217(14) 0.0117(17) 0.0209(15) -0.0045(13) 0.0093(12) -0.0031(14) C34B 0.0315(16) 0.024(2) 0.0242(15) -0.0026(14) 0.0157(13) -0.0058(17) C35B 0.057(2) 0.023(2) 0.0359(19) 0.0005(16) 0.0269(17) -0.006(2) C36B 0.050(3) 0.022(2) 0.027(2) 0.0048(17) 0.0093(19) 0.000(2) C37B 0.028(2) 0.024(2) 0.042(2) 0.0033(19) 0.0056(19) 0.0061(19) C38B 0.0190(15) 0.022(2) 0.0298(18) 0.0004(15) 0.0083(13) -0.0007(16) C39B 0.0302(15) 0.0154(18) 0.0221(15) -0.0016(13) 0.0145(12) -0.0010(15) C40B 0.0309(15) 0.0213(19) 0.0258(15) -0.0015(14) 0.0187(12) -0.0052(16) C41B 0.0509(19) 0.026(2) 0.0318(17) -0.0119(15) 0.0270(14) -0.0123(19) C42B 0.074(2) 0.016(2) 0.045(2) -0.0020(16) 0.0386(18) 0.005(2) C43B 0.063(3) 0.027(2) 0.041(2) 0.0010(18) 0.0276(19) 0.015(2) C44B 0.0357(19) 0.023(2) 0.0322(19) 0.0003(16) 0.0149(15) 0.0065(18) P1 0.0310(5) 0.0453(8) 0.0462(6) 0.0094(5) 0.0186(4) 0.0002(6) F10 0.053(2) 0.093(3) 0.052(2) 0.0148(19) 0.0033(16) -0.015(2) F11 0.0710(18) 0.0482(19) 0.0745(19) 0.0043(16) 0.0365(15) -0.0112(17) F12 0.0607(15) 0.088(3) 0.126(2) 0.037(2) 0.0636(15) 0.0111(19) F13 0.0549(13) 0.0465(18) 0.0720(16) 0.0154(14) 0.0390(12) 0.0105(14) F14 0.0532(13) 0.056(2) 0.0585(15) -0.0031(13) 0.0357(11) -0.0026(14) F15 0.0622(16) 0.058(2) 0.0403(14) 0.0077(13) 0.0238(12) 0.0077(16) P2 0.0151(3) 0.0217(5) 0.0247(4) 0.0003(3) 0.0101(3) 0.0018(4) F20 0.0206(9) 0.0521(16) 0.0309(11) -0.0086(11) 0.0093(8) -0.0010(12) F21 0.0329(9) 0.0272(13) 0.0484(11) -0.0036(10) 0.0263(8) 0.0057(10) F22 0.0450(10) 0.0495(16) 0.0535(11) 0.0259(11) 0.0377(8) 0.0165(12) F23 0.0312(9) 0.0294(13) 0.0535(12) -0.0072(10) 0.0256(9) 0.0053(10) F24 0.0374(9) 0.0565(18) 0.0575(12) 0.0228(12) 0.0372(8) 0.0124(12) F25 0.0173(9) 0.0533(17) 0.0402(12) -0.0162(12) 0.0096(9) -0.0023(12) O1 0.020(3) 0.181(9) 0.053(4) -0.052(5) 0.002(3) 0.029(5) O2 0.036(3) 0.234(14) 0.086(5) -0.081(7) 0.035(3) -0.054(6) O3 0.079(5) 0.110(8) 0.149(8) 0.066(6) 0.055(5) -0.016(6) C102 0.114(7) 0.085(9) 0.056(5) 0.008(6) 0.058(5) 0.005(8) C103 0.125(6) 0.111(11) 0.104(6) 0.050(7) 0.101(4) 0.064(8) C100 0.133(5) 0.111(13) 0.175(8) -0.014(8) 0.141(5) -0.029(8) C104 0.262(11) 0.140(14) 0.106(7) 0.054(8) 0.147(7) 0.114(11) C101 0.149(11) 0.058(7) 0.039(6) 0.018(5) 0.025(7) 0.021(8) O4 0.113(8) 0.082(15) 0.33(2) -0.057(15) 0.171(10) -0.015(11) O5 0.049(6) 0.122(18) 0.162(13) 0.033(12) 0.079(6) 0.014(9) O6 0.063(12) 0.081(15) 0.15(2) 0.008(16) 0.027(14) -0.024(12) O7 0.119(14) 0.093(15) 0.143(15) -0.011(13) 0.057(11) -0.028(13) _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 N1A 2.119(3) . ? Cu1 N1B 2.120(4) . ? Cu1 P1A 2.2441(9) . ? Cu1 P1B 2.2442(9) . ? Cu2 N2A 2.089(3) . ? Cu2 N2B 2.138(3) . ? Cu2 P2B 2.2332(9) . ? Cu2 P2A 2.2531(9) . ? P1A C1A 1.806(5) . ? P1A C39A 1.810(4) . ? P1A C33A 1.821(4) . ? P2A C21A 1.805(4) . ? P2A C16A 1.806(4) . ? P2A C27A 1.808(4) . ? N1A C7A 1.279(5) . ? N1A C2A 1.431(5) . ? N2A C14A 1.288(5) . ? N2A C15A 1.422(5) . ? C1A C6A 1.396(6) . ? C1A C2A 1.404(5) . ? C2A C3A 1.394(6) . ? C3A C4A 1.398(6) . ? C3A H3AA 0.9500 . ? C4A C5A 1.408(6) . ? C4A H4AA 0.9500 . ? C5A C6A 1.390(7) . ? C5A H5AA 0.9500 . ? C6A H6AA 0.9500 . ? C7A C8A 1.462(5) . ? C7A H7AA 0.9500 . ? C8A C9A 1.388(5) . ? C8A C13A 1.396(5) . ? C9A C10A 1.388(5) . ? C9A H9AA 0.9500 . ? C10A C11A 1.388(5) . ? C10A C14A 1.459(5) . ? C11A C12A 1.377(5) . ? C11A H11A 0.9500 . ? C12A C13A 1.387(5) . ? C12A H12A 0.9500 . ? C13A H13A 0.9500 . ? C14A H14A 0.9500 . ? C15A C20A 1.396(6) . ? C15A C16A 1.407(5) . ? C16A C17A 1.394(5) . ? C17A C18A 1.382(7) . ? C17A H17A 0.9500 . ? C18A C19A 1.381(6) . ? C18A H18A 0.9500 . ? C19A C20A 1.396(6) . ? C19A H19A 0.9500 . ? C20A H20A 0.9500 . ? C21A C22A 1.387(6) . ? C21A C26A 1.407(5) . ? C22A C23A 1.393(7) . ? C22A H22A 0.9500 . ? C23A C24A 1.386(7) . ? C23A H23A 0.9500 . ? C24A C25A 1.412(7) . ? C24A H24A 0.9500 . ? C25A C26A 1.381(6) . ? C25A H25A 0.9500 . ? C26A H26A 0.9500 . ? C27A C28A 1.382(6) . ? C27A C32A 1.416(7) . ? C28A C29A 1.391(6) . ? C28A H28A 0.9500 . ? C29A C30A 1.378(8) . ? C29A H29A 0.9500 . ? C30A C31A 1.384(8) . ? C30A H30A 0.9500 . ? C31A C32A 1.373(6) . ? C31A H31A 0.9500 . ? C32A H32A 0.9500 . ? C33A C34A 1.386(7) . ? C33A C38A 1.405(7) . ? C34A C35A 1.398(6) . ? C34A H34A 0.9500 . ? C35A C36A 1.384(9) . ? C35A H35A 0.9500 . ? C36A C37A 1.361(9) . ? C36A H36A 0.9500 . ? C37A C38A 1.366(6) . ? C37A H37A 0.9500 . ? C38A H38A 0.9500 . ? C39A C40A 1.365(7) . ? C39A C44A 1.381(5) . ? C40A C41A 1.391(8) . ? C40A H40A 0.9500 . ? C41A C42A 1.397(9) . ? C41A H41A 0.9500 . ? C42A C43A 1.367(8) . ? C42A H42A 0.9500 . ? C43A C44A 1.381(7) . ? C43A H43A 0.9500 . ? C44A H44A 0.9500 . ? P1B C39B 1.812(4) . ? P1B C33B 1.816(4) . ? P1B C1B 1.817(5) . ? P2B C21B 1.797(4) . ? P2B C27B 1.813(4) . ? P2B C16B 1.819(4) . ? N1B C7B 1.280(5) . ? N1B C2B 1.443(5) . ? N2B C14B 1.289(5) . ? N2B C15B 1.426(5) . ? C1B C6B 1.389(5) . ? C1B C2B 1.408(5) . ? C2B C3B 1.367(6) . ? C3B C4B 1.368(6) . ? C3B H3BA 0.9500 . ? C4B C5B 1.394(6) . ? C4B H4BA 0.9500 . ? C5B C6B 1.361(7) . ? C5B H5BA 0.9500 . ? C6B H6BA 0.9500 . ? C7B C8B 1.454(5) . ? C7B H7BA 0.9500 . ? C8B C9B 1.384(5) . ? C8B C13B 1.402(5) . ? C9B C10B 1.386(5) . ? C9B H9BA 0.9500 . ? C10B C11B 1.384(5) . ? C10B C14B 1.461(5) . ? C11B C12B 1.388(5) . ? C11B H11B 0.9500 . ? C12B C13B 1.386(5) . ? C12B H12B 0.9500 . ? C13B H13B 0.9500 . ? C14B H14B 0.9500 . ? C15B C20B 1.385(6) . ? C15B C16B 1.395(5) . ? C16B C17B 1.384(5) . ? C17B C18B 1.393(6) . ? C17B H17B 0.9500 . ? C18B C19B 1.366(6) . ? C18B H18B 0.9500 . ? C19B C20B 1.388(6) . ? C19B H19B 0.9500 . ? C20B H20B 0.9500 . ? C21B C26B 1.383(6) . ? C21B C22B 1.402(5) . ? C22B C23B 1.387(6) . ? C22B H22B 0.9500 . ? C23B C24B 1.389(7) . ? C23B H23B 0.9500 . ? C24B C25B 1.389(7) . ? C24B H24B 0.9500 . ? C25B C26B 1.399(7) . ? C25B H25B 0.9500 . ? C26B H26B 0.9500 . ? C27B C32B 1.375(6) . ? C27B C28B 1.413(7) . ? C28B C29B 1.376(6) . ? C28B H28B 0.9500 . ? C29B C30B 1.352(8) . ? C29B H29B 0.9500 . ? C30B C31B 1.380(8) . ? C30B H30B 0.9500 . ? C31B C32B 1.404(6) . ? C31B H31B 0.9500 . ? C32B H32B 0.9500 . ? C33B C34B 1.384(7) . ? C33B C38B 1.398(6) . ? C34B C35B 1.378(6) . ? C34B H34B 0.9500 . ? C35B C36B 1.395(8) . ? C35B H35B 0.9500 . ? C36B C37B 1.370(9) . ? C36B H36B 0.9500 . ? C37B C38B 1.380(6) . ? C37B H37B 0.9500 . ? C38B H38B 0.9500 . ? C39B C44B 1.396(6) . ? C39B C40B 1.397(5) . ? C40B C41B 1.372(6) . ? C40B H40B 0.9500 . ? C41B C42B 1.386(7) . ? C41B H41B 0.9500 . ? C42B C43B 1.391(6) . ? C42B H42B 0.9500 . ? C43B C44B 1.385(7) . ? C43B H43B 0.9500 . ? C44B H44B 0.9500 . ? P1 F12 1.584(5) . ? P1 F10 1.590(4) . ? P1 F15 1.595(3) . ? P1 F13 1.598(4) . ? P1 F14 1.599(4) . ? P1 F11 1.602(4) . ? P2 F25 1.586(2) . ? P2 F22 1.590(3) . ? P2 F20 1.593(2) . ? P2 F21 1.598(3) . ? P2 F24 1.601(3) . ? P2 F23 1.602(3) . ? C102 C101 1.442(19) . ? C102 C103 1.59(2) . ? C102 H10A 0.9900 . ? C102 H10B 0.9900 . ? C103 C104 1.09(2) . ? C103 H10C 0.9900 . ? C103 H10D 0.9900 . ? C100 C101 1.59(3) . ? C100 H10E 0.9800 . ? C100 H10F 0.9800 . ? C100 H10G 0.9800 . ? C104 H10H 0.9800 . ? C104 H10I 0.9800 . ? C104 H10J 0.9800 . ? C101 H10K 0.9900 . ? C101 H10L 0.9900 . ? 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 N1A Cu1 N1B 140.15(12) . . ? N1A Cu1 P1A 83.36(8) . . ? N1B Cu1 P1A 114.38(9) . . ? N1A Cu1 P1B 115.00(8) . . ? N1B Cu1 P1B 83.28(8) . . ? P1A Cu1 P1B 127.51(4) . . ? N2A Cu2 N2B 140.74(12) . . ? N2A Cu2 P2B 119.53(9) . . ? N2B Cu2 P2B 81.96(8) . . ? N2A Cu2 P2A 83.69(8) . . ? N2B Cu2 P2A 110.29(8) . . ? P2B Cu2 P2A 127.07(4) . . ? C1A P1A C39A 104.2(2) . . ? C1A P1A C33A 106.49(19) . . ? C39A P1A C33A 106.37(18) . . ? C1A P1A Cu1 94.20(11) . . ? C39A P1A Cu1 131.86(13) . . ? C33A P1A Cu1 110.32(12) . . ? C21A P2A C16A 105.5(2) . . ? C21A P2A C27A 107.10(17) . . ? C16A P2A C27A 105.57(18) . . ? C21A P2A Cu2 130.98(12) . . ? C16A P2A Cu2 95.06(11) . . ? C27A P2A Cu2 109.37(12) . . ? C7A N1A C2A 116.1(3) . . ? C7A N1A Cu1 136.5(3) . . ? C2A N1A Cu1 107.1(2) . . ? C14A N2A C15A 115.4(3) . . ? C14A N2A Cu2 135.3(3) . . ? C15A N2A Cu2 109.0(2) . . ? C6A C1A C2A 119.1(4) . . ? C6A C1A P1A 124.1(3) . . ? C2A C1A P1A 116.4(3) . . ? C3A C2A C1A 120.7(4) . . ? C3A C2A N1A 121.2(3) . . ? C1A C2A N1A 118.0(4) . . ? C2A C3A C4A 120.0(4) . . ? C2A C3A H3AA 120.0 . . ? C4A C3A H3AA 120.0 . . ? C3A C4A C5A 119.2(4) . . ? C3A C4A H4AA 120.4 . . ? C5A C4A H4AA 120.4 . . ? C6A C5A C4A 120.5(4) . . ? C6A C5A H5AA 119.8 . . ? C4A C5A H5AA 119.8 . . ? C5A C6A C1A 120.4(4) . . ? C5A C6A H6AA 119.8 . . ? C1A C6A H6AA 119.8 . . ? N1A C7A C8A 124.0(4) . . ? N1A C7A H7AA 118.0 . . ? C8A C7A H7AA 118.0 . . ? C9A C8A C13A 119.7(3) . . ? C9A C8A C7A 115.5(3) . . ? C13A C8A C7A 124.7(3) . . ? C8A C9A C10A 120.1(3) . . ? C8A C9A H9AA 120.0 . . ? C10A C9A H9AA 120.0 . . ? C11A C10A C9A 120.0(3) . . ? C11A C10A C14A 124.5(3) . . ? C9A C10A C14A 115.5(3) . . ? C12A C11A C10A 119.7(3) . . ? C12A C11A H11A 120.1 . . ? C10A C11A H11A 120.1 . . ? C11A C12A C13A 120.9(3) . . ? C11A C12A H12A 119.6 . . ? C13A C12A H12A 119.6 . . ? C12A C13A C8A 119.4(3) . . ? C12A C13A H13A 120.3 . . ? C8A C13A H13A 120.3 . . ? N2A C14A C10A 125.5(4) . . ? N2A C14A H14A 117.2 . . ? C10A C14A H14A 117.2 . . ? C20A C15A C16A 120.2(3) . . ? C20A C15A N2A 121.2(3) . . ? C16A C15A N2A 118.5(4) . . ? C17A C16A C15A 118.4(4) . . ? C17A C16A P2A 125.6(3) . . ? C15A C16A P2A 115.9(3) . . ? C18A C17A C16A 121.6(4) . . ? C18A C17A H17A 119.2 . . ? C16A C17A H17A 119.2 . . ? C19A C18A C17A 119.6(4) . . ? C19A C18A H18A 120.2 . . ? C17A C18A H18A 120.2 . . ? C18A C19A C20A 120.5(5) . . ? C18A C19A H19A 119.8 . . ? C20A C19A H19A 119.8 . . ? C19A C20A C15A 119.6(4) . . ? C19A C20A H20A 120.2 . . ? C15A C20A H20A 120.2 . . ? C22A C21A C26A 120.0(4) . . ? C22A C21A P2A 117.5(3) . . ? C26A C21A P2A 122.5(3) . . ? C21A C22A C23A 121.0(4) . . ? C21A C22A H22A 119.5 . . ? C23A C22A H22A 119.5 . . ? C24A C23A C22A 119.4(5) . . ? C24A C23A H23A 120.3 . . ? C22A C23A H23A 120.3 . . ? C23A C24A C25A 119.4(5) . . ? C23A C24A H24A 120.3 . . ? C25A C24A H24A 120.3 . . ? C26A C25A C24A 121.3(4) . . ? C26A C25A H25A 119.4 . . ? C24A C25A H25A 119.4 . . ? C25A C26A C21A 118.7(4) . . ? C25A C26A H26A 120.7 . . ? C21A C26A H26A 120.7 . . ? C28A C27A C32A 118.1(4) . . ? C28A C27A P2A 123.5(3) . . ? C32A C27A P2A 117.7(3) . . ? C27A C28A C29A 120.8(5) . . ? C27A C28A H28A 119.6 . . ? C29A C28A H28A 119.6 . . ? C30A C29A C28A 119.6(5) . . ? C30A C29A H29A 120.2 . . ? C28A C29A H29A 120.2 . . ? C29A C30A C31A 121.3(4) . . ? C29A C30A H30A 119.3 . . ? C31A C30A H30A 119.3 . . ? C32A C31A C30A 118.7(5) . . ? C32A C31A H31A 120.6 . . ? C30A C31A H31A 120.6 . . ? C31A C32A C27A 121.5(5) . . ? C31A C32A H32A 119.2 . . ? C27A C32A H32A 119.2 . . ? C34A C33A C38A 119.1(4) . . ? C34A C33A P1A 122.5(4) . . ? C38A C33A P1A 117.5(3) . . ? C33A C34A C35A 119.3(5) . . ? C33A C34A H34A 120.4 . . ? C35A C34A H34A 120.4 . . ? C36A C35A C34A 120.3(5) . . ? C36A C35A H35A 119.8 . . ? C34A C35A H35A 119.8 . . ? C37A C36A C35A 120.0(5) . . ? C37A C36A H36A 120.0 . . ? C35A C36A H36A 120.0 . . ? C36A C37A C38A 120.8(6) . . ? C36A C37A H37A 119.6 . . ? C38A C37A H37A 119.6 . . ? C37A C38A C33A 120.4(5) . . ? C37A C38A H38A 119.8 . . ? C33A C38A H38A 119.8 . . ? C40A C39A C44A 119.7(4) . . ? C40A C39A P1A 117.5(3) . . ? C44A C39A P1A 122.4(3) . . ? C39A C40A C41A 120.0(5) . . ? C39A C40A H40A 120.0 . . ? C41A C40A H40A 120.0 . . ? C40A C41A C42A 119.8(6) . . ? C40A C41A H41A 120.1 . . ? C42A C41A H41A 120.1 . . ? C43A C42A C41A 119.7(5) . . ? C43A C42A H42A 120.2 . . ? C41A C42A H42A 120.2 . . ? C42A C43A C44A 119.8(4) . . ? C42A C43A H43A 120.1 . . ? C44A C43A H43A 120.1 . . ? C39A C44A C43A 120.9(4) . . ? C39A C44A H44A 119.6 . . ? C43A C44A H44A 119.6 . . ? C39B P1B C33B 105.43(17) . . ? C39B P1B C1B 104.8(2) . . ? C33B P1B C1B 106.65(19) . . ? C39B P1B Cu1 131.10(13) . . ? C33B P1B Cu1 111.13(12) . . ? C1B P1B Cu1 94.81(11) . . ? C21B P2B C27B 106.23(17) . . ? C21B P2B C16B 104.47(19) . . ? C27B P2B C16B 106.23(19) . . ? C21B P2B Cu2 128.81(12) . . ? C27B P2B Cu2 113.32(12) . . ? C16B P2B Cu2 94.50(10) . . ? C7B N1B C2B 116.0(3) . . ? C7B N1B Cu1 136.0(3) . . ? C2B N1B Cu1 107.7(2) . . ? C14B N2B C15B 116.9(3) . . ? C14B N2B Cu2 136.0(3) . . ? C15B N2B Cu2 106.7(2) . . ? C6B C1B C2B 117.5(4) . . ? C6B C1B P1B 126.1(3) . . ? C2B C1B P1B 116.2(3) . . ? C3B C2B C1B 121.5(3) . . ? C3B C2B N1B 120.8(3) . . ? C1B C2B N1B 117.6(4) . . ? C2B C3B C4B 119.2(4) . . ? C2B C3B H3BA 120.4 . . ? C4B C3B H3BA 120.4 . . ? C3B C4B C5B 120.9(5) . . ? C3B C4B H4BA 119.6 . . ? C5B C4B H4BA 119.6 . . ? C6B C5B C4B 119.4(4) . . ? C6B C5B H5BA 120.3 . . ? C4B C5B H5BA 120.3 . . ? C5B C6B C1B 121.5(4) . . ? C5B C6B H6BA 119.3 . . ? C1B C6B H6BA 119.3 . . ? N1B C7B C8B 126.2(4) . . ? N1B C7B H7BA 116.9 . . ? C8B C7B H7BA 116.9 . . ? C9B C8B C13B 118.5(3) . . ? C9B C8B C7B 117.5(3) . . ? C13B C8B C7B 124.0(3) . . ? C8B C9B C10B 121.5(3) . . ? C8B C9B H9BA 119.3 . . ? C10B C9B H9BA 119.3 . . ? C11B C10B C9B 119.2(3) . . ? C11B C10B C14B 123.1(3) . . ? C9B C10B C14B 117.7(3) . . ? C10B C11B C12B 120.5(3) . . ? C10B C11B H11B 119.7 . . ? C12B C11B H11B 119.7 . . ? C13B C12B C11B 119.7(3) . . ? C13B C12B H12B 120.1 . . ? C11B C12B H12B 120.1 . . ? C12B C13B C8B 120.4(3) . . ? C12B C13B H13B 119.8 . . ? C8B C13B H13B 119.8 . . ? N2B C14B C10B 125.3(4) . . ? N2B C14B H14B 117.4 . . ? C10B C14B H14B 117.4 . . ? C20B C15B C16B 120.0(3) . . ? C20B C15B N2B 121.6(3) . . ? C16B C15B N2B 118.3(4) . . ? C17B C16B C15B 119.1(4) . . ? C17B C16B P2B 125.5(3) . . ? C15B C16B P2B 115.1(3) . . ? C16B C17B C18B 121.0(4) . . ? C16B C17B H17B 119.5 . . ? C18B C17B H17B 119.5 . . ? C19B C18B C17B 118.9(4) . . ? C19B C18B H18B 120.6 . . ? C17B C18B H18B 120.6 . . ? C18B C19B C20B 121.3(4) . . ? C18B C19B H19B 119.3 . . ? C20B C19B H19B 119.3 . . ? C15B C20B C19B 119.6(4) . . ? C15B C20B H20B 120.2 . . ? C19B C20B H20B 120.2 . . ? C26B C21B C22B 119.4(4) . . ? C26B C21B P2B 118.6(3) . . ? C22B C21B P2B 122.0(3) . . ? C23B C22B C21B 119.8(4) . . ? C23B C22B H22B 120.1 . . ? C21B C22B H22B 120.1 . . ? C22B C23B C24B 120.5(4) . . ? C22B C23B H23B 119.8 . . ? C24B C23B H23B 119.8 . . ? C25B C24B C23B 120.1(5) . . ? C25B C24B H24B 119.9 . . ? C23B C24B H24B 119.9 . . ? C24B C25B C26B 119.2(5) . . ? C24B C25B H25B 120.4 . . ? C26B C25B H25B 120.4 . . ? C21B C26B C25B 120.9(4) . . ? C21B C26B H26B 119.5 . . ? C25B C26B H26B 119.5 . . ? C32B C27B C28B 118.5(4) . . ? C32B C27B P2B 123.8(3) . . ? C28B C27B P2B 117.1(3) . . ? C29B C28B C27B 119.4(5) . . ? C29B C28B H28B 120.3 . . ? C27B C28B H28B 120.3 . . ? C30B C29B C28B 122.0(5) . . ? C30B C29B H29B 119.0 . . ? C28B C29B H29B 119.0 . . ? C29B C30B C31B 119.8(4) . . ? C29B C30B H30B 120.1 . . ? C31B C30B H30B 120.1 . . ? C30B C31B C32B 119.7(5) . . ? C30B C31B H31B 120.2 . . ? C32B C31B H31B 120.2 . . ? C27B C32B C31B 120.6(5) . . ? C27B C32B H32B 119.7 . . ? C31B C32B H32B 119.7 . . ? C34B C33B C38B 119.5(4) . . ? C34B C33B P1B 118.1(3) . . ? C38B C33B P1B 122.0(4) . . ? C35B C34B C33B 120.3(5) . . ? C35B C34B H34B 119.8 . . ? C33B C34B H34B 119.8 . . ? C34B C35B C36B 119.7(5) . . ? C34B C35B H35B 120.1 . . ? C36B C35B H35B 120.1 . . ? C37B C36B C35B 120.2(4) . . ? C37B C36B H36B 119.9 . . ? C35B C36B H36B 119.9 . . ? C36B C37B C38B 120.3(5) . . ? C36B C37B H37B 119.9 . . ? C38B C37B H37B 119.9 . . ? C37B C38B C33B 120.0(5) . . ? C37B C38B H38B 120.0 . . ? C33B C38B H38B 120.0 . . ? C44B C39B C40B 119.9(4) . . ? C44B C39B P1B 118.4(3) . . ? C40B C39B P1B 121.6(3) . . ? C41B C40B C39B 120.4(4) . . ? C41B C40B H40B 119.8 . . ? C39B C40B H40B 119.8 . . ? C40B C41B C42B 119.7(4) . . ? C40B C41B H41B 120.2 . . ? C42B C41B H41B 120.2 . . ? C41B C42B C43B 120.7(4) . . ? C41B C42B H42B 119.6 . . ? C43B C42B H42B 119.6 . . ? C44B C43B C42B 119.8(5) . . ? C44B C43B H43B 120.1 . . ? C42B C43B H43B 120.1 . . ? C43B C44B C39B 119.6(4) . . ? C43B C44B H44B 120.2 . . ? C39B C44B H44B 120.2 . . ? F12 P1 F10 90.5(2) . . ? F12 P1 F15 89.9(2) . . ? F10 P1 F15 179.0(2) . . ? F12 P1 F13 90.3(2) . . ? F10 P1 F13 89.9(2) . . ? F15 P1 F13 89.14(18) . . ? F12 P1 F14 179.2(2) . . ? F10 P1 F14 89.2(2) . . ? F15 P1 F14 90.29(19) . . ? F13 P1 F14 88.9(2) . . ? F12 P1 F11 91.2(2) . . ? F10 P1 F11 90.3(2) . . ? F15 P1 F11 90.62(19) . . ? F13 P1 F11 178.5(2) . . ? F14 P1 F11 89.6(2) . . ? F25 P2 F22 91.21(16) . . ? F25 P2 F20 179.6(2) . . ? F22 P2 F20 89.22(15) . . ? F25 P2 F21 89.48(14) . . ? F22 P2 F21 90.34(17) . . ? F20 P2 F21 90.66(14) . . ? F25 P2 F24 89.61(16) . . ? F22 P2 F24 178.57(18) . . ? F20 P2 F24 89.98(15) . . ? F21 P2 F24 88.50(17) . . ? F25 P2 F23 90.62(14) . . ? F22 P2 F23 90.59(17) . . ? F20 P2 F23 89.24(14) . . ? F21 P2 F23 179.06(18) . . ? F24 P2 F23 90.57(17) . . ? C101 C102 C103 113.7(15) . . ? C101 C102 H10A 108.8 . . ? C103 C102 H10A 108.8 . . ? C101 C102 H10B 108.8 . . ? C103 C102 H10B 108.8 . . ? H10A C102 H10B 107.7 . . ? C104 C103 C102 125.2(19) . . ? C104 C103 H10C 106.0 . . ? C102 C103 H10C 106.0 . . ? C104 C103 H10D 106.0 . . ? C102 C103 H10D 106.0 . . ? H10C C103 H10D 106.3 . . ? C101 C100 H10E 109.5 . . ? C101 C100 H10F 109.5 . . ? H10E C100 H10F 109.5 . . ? C101 C100 H10G 109.5 . . ? H10E C100 H10G 109.5 . . ? H10F C100 H10G 109.5 . . ? C103 C104 H10H 109.5 . . ? C103 C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? C103 C104 H10J 109.5 . . ? H10H C104 H10J 109.5 . . ? H10I C104 H10J 109.5 . . ? C102 C101 C100 97.8(15) . . ? C102 C101 H10K 112.2 . . ? C100 C101 H10K 112.2 . . ? C102 C101 H10L 112.2 . . ? C100 C101 H10L 112.2 . . ? H10K C101 H10L 109.8 . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.10 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.046 _refine_diff_density_min -1.291 _refine_diff_density_rms 0.253