Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _publ_contact_author 'Robert T. Paine' _publ_contact_author_email 'rtpaine@unm.edu' _publ_contact_author_fax '1.505.277.2609' _publ_contact_author_phone '1.505.277.1661' _publ_section_title ; Synthesis and Coordination Chemistry of Arene Soluble 4-Alkyl-2,6- bis[(diphenylphosphino) methyl] pyridine N,P,P'-trioxide Ligands ; _publ_requested_journal 'J. Chem. Soc. Dalton Transactions' _journal_coden_Cambridge 186 loop_ _publ_author_name _publ_author_address 'X. M. Gan' ; Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, U.S.A ; 'R. T. Paine' ; Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, U.S.A, e-mail: rtpaine@unm.edu ; 'E. N. Duesler' ; Department of Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, U.S.A ; ' H. Noth' ; Department of Chemie, University of Munich, Butenandtstr. 5-12, Haus D, D-81377, Munich, Germany, e-mail: Hnoeth@lrz.uni-muenchen.de ; data_rtp009 _database_code_CSD 187762 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H88 N5 Nd O16 P4' _chemical_formula_weight 1619.65 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nd' 'Nd' -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.905(3) _cell_length_b 18.322(3) _cell_length_c 31.301(5) _cell_angle_alpha 89.170(10) _cell_angle_beta 77.158(13) _cell_angle_gamma 64.186(11) _cell_volume 8472(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 51 _cell_measurement_theta_min 2.49 _cell_measurement_theta_max 11.10 _exptl_crystal_description prism _exptl_crystal_colour pale_blue _exptl_crystal_size_max 0.356 _exptl_crystal_size_mid 0.254 _exptl_crystal_size_min 0.138 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.270 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3356 _exptl_absorpt_coefficient_mu 0.751 _exptl_absorpt_correction_type 'empirical psi-scans' _exptl_absorpt_correction_T_min 0.7510 _exptl_absorpt_correction_T_max 0.9690 _exptl_absorpt_process_details ? _exptl_special_details ; all data in range 2-theta of 3 and 43 degrees ; _diffrn_ambient_temperature 293(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0.0 _diffrn_reflns_number 33010 _diffrn_reflns_av_R_equivalents 0.1125 _diffrn_reflns_av_sigmaI/netI 0.1682 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 21.50 _reflns_number_total 19037 _reflns_number_gt 9591 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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. Nd, coordinated NO3, all C's except for n-octtl groups],water oxygens were varied anisotropically; rest non-H atoms refined isotropically; rest refined isotropically; hydrogen atoms included in idealized positions [riding model] except those on n-octyl grups and water. ; _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^)+(0.1900P)^2^+12.5000P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19037 _refine_ls_number_parameters 801 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1928 _refine_ls_R_factor_gt 0.1060 _refine_ls_wR_factor_ref 0.3519 _refine_ls_wR_factor_gt 0.2867 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _refine_ls_shift/su_max 0.022 _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 Nd1 Nd -0.36125(6) -0.11427(6) 0.33557(3) 0.0503(3) Uani 1 1 d . . . P1 P -0.5908(3) -0.0911(3) 0.39611(16) 0.0613(14) Uani 1 1 d . . . P2 P -0.3943(3) 0.0914(3) 0.36018(16) 0.0572(13) Uani 1 1 d . . . P3 P -0.1139(3) -0.1741(3) 0.29392(18) 0.0625(15) Uani 1 1 d . . . P4 P -0.4055(3) -0.1581(3) 0.23299(16) 0.0592(14) Uani 1 1 d . . . O1 O -0.4974(7) -0.0075(7) 0.3183(4) 0.055(3) Uani 1 1 d . . . O2 O -0.4933(8) -0.1140(8) 0.3864(4) 0.070(4) Uani 1 1 d . . . O3 O -0.3770(8) 0.0069(8) 0.3719(4) 0.061(3) Uani 1 1 d . . . O4 O -0.3127(7) -0.0499(7) 0.2754(4) 0.060(3) Uani 1 1 d . . . O5 O -0.1971(8) -0.1771(8) 0.3188(4) 0.069(4) Uani 1 1 d . . . O6 O -0.3699(8) -0.1810(7) 0.2739(4) 0.057(3) Uani 1 1 d . . . O7 O -0.3131(8) -0.2598(8) 0.3544(5) 0.066(4) Uani 1 1 d . . . O8 O -0.3166(9) -0.1772(9) 0.4047(4) 0.071(4) Uani 1 1 d . . . O9 O -0.2935(13) -0.3010(11) 0.4186(5) 0.125(7) Uani 1 1 d . . . N1 N -0.5660(10) 0.0564(10) 0.3433(5) 0.057(4) Uani 1 1 d . . . N2 N -0.2640(11) -0.0749(9) 0.2331(5) 0.060(4) Uani 1 1 d . . . N3 N -0.3059(11) -0.2458(12) 0.3934(6) 0.068(5) Uani 1 1 d . . . C1 C -0.6446(12) 0.0539(12) 0.3627(6) 0.054(5) Uani 1 1 d . . . C2 C -0.7184(14) 0.1234(13) 0.3861(6) 0.069(6) Uani 1 1 d . . . H2 H -0.7715 0.1202 0.3998 0.086 Uiso 1 1 calc R . . C3 C -0.7145(12) 0.1956(13) 0.3894(7) 0.069(6) Uani 1 1 d . . . C4 C -0.6346(14) 0.1944(10) 0.3702(6) 0.062(6) Uani 1 1 d . . . H4 H -0.6286 0.2420 0.3734 0.077 Uiso 1 1 calc R . . C5 C -0.5598(13) 0.1268(12) 0.3459(6) 0.055(5) Uani 1 1 d . . . C6 C -0.6432(11) -0.0263(11) 0.3581(6) 0.058(5) Uani 1 1 d . . . H6A H -0.6108 -0.0515 0.3284 0.073 Uiso 1 1 calc R . . H6B H -0.7047 -0.0195 0.3625 0.073 Uiso 1 1 calc R . . C7 C -0.4708(12) 0.1272(11) 0.3246(6) 0.059(5) Uani 1 1 d . . . H7A H -0.4812 0.1821 0.3180 0.074 Uiso 1 1 calc R . . H7B H -0.4441 0.0926 0.2970 0.074 Uiso 1 1 calc R . . C8 C -0.6108(10) -0.1787(7) 0.3950(4) 0.056(5) Uiso 1 1 d G . . C9 C -0.5412(8) -0.2531(9) 0.3994(5) 0.092(7) Uiso 1 1 d G . . H9 H -0.4871 -0.2556 0.4033 0.115 Uiso 1 1 calc R . . C10 C -0.5524(10) -0.3237(7) 0.3982(5) 0.130(10) Uiso 1 1 d G . . H10 H -0.5059 -0.3735 0.4012 0.162 Uiso 1 1 calc R . . C11 C -0.6333(13) -0.3200(8) 0.3924(6) 0.119(9) Uiso 1 1 d G . . H11 H -0.6408 -0.3673 0.3916 0.149 Uiso 1 1 calc R . . C12 C -0.7028(9) -0.2456(11) 0.3880(5) 0.116(9) Uiso 1 1 d G . . H12 H -0.7569 -0.2431 0.3841 0.144 Uiso 1 1 calc R . . C13 C -0.6916(8) -0.1750(8) 0.3892(5) 0.093(7) Uiso 1 1 d G . . H13 H -0.7382 -0.1252 0.3862 0.116 Uiso 1 1 calc R . . C14 C -0.6434(10) -0.0339(8) 0.4485(4) 0.060(5) Uiso 1 1 d G . . C15 C -0.6006(8) 0.0059(9) 0.4644(5) 0.091(7) Uiso 1 1 d G . . H15 H -0.5451 0.0011 0.4481 0.114 Uiso 1 1 calc R . . C16 C -0.6407(11) 0.0528(9) 0.5047(5) 0.098(8) Uiso 1 1 d G . . H16 H -0.6120 0.0794 0.5153 0.122 Uiso 1 1 calc R . . C17 C -0.7236(11) 0.0599(9) 0.5291(4) 0.117(9) Uiso 1 1 d G . . H17 H -0.7504 0.0913 0.5561 0.146 Uiso 1 1 calc R . . C18 C -0.7664(8) 0.0201(10) 0.5132(5) 0.121(9) Uiso 1 1 d G . . H18 H -0.8219 0.0249 0.5295 0.151 Uiso 1 1 calc R . . C19 C -0.7263(10) -0.0268(9) 0.4729(5) 0.112(9) Uiso 1 1 d G . . H19 H -0.7550 -0.0534 0.4623 0.140 Uiso 1 1 calc R . . C20 C -0.2939(7) 0.0997(8) 0.3333(4) 0.072(6) Uiso 1 1 d G . . C21 C -0.2244(10) 0.0775(9) 0.3549(3) 0.089(7) Uiso 1 1 d G . . H21 H -0.2327 0.0629 0.3836 0.111 Uiso 1 1 calc R . . C22 C -0.1427(8) 0.0770(9) 0.3338(5) 0.104(8) Uiso 1 1 d G . . H22 H -0.0962 0.0621 0.3482 0.130 Uiso 1 1 calc R . . C23 C -0.1304(8) 0.0988(9) 0.2909(5) 0.092(7) Uiso 1 1 d G . . H23 H -0.0757 0.0985 0.2768 0.115 Uiso 1 1 calc R . . C24 C -0.1998(10) 0.1210(9) 0.2693(3) 0.090(7) Uiso 1 1 d G . . H24 H -0.1916 0.1356 0.2406 0.112 Uiso 1 1 calc R . . C25 C -0.2816(8) 0.1215(8) 0.2905(4) 0.074(6) Uiso 1 1 d G . . H25 H -0.3280 0.1364 0.2760 0.092 Uiso 1 1 calc R . . C26 C -0.4480(9) 0.1617(9) 0.4086(4) 0.076(6) Uiso 1 1 d G . . C27 C -0.4741(10) 0.1351(7) 0.4488(5) 0.077(6) Uiso 1 1 d G . . H27 H -0.4601 0.0804 0.4507 0.096 Uiso 1 1 calc R . . C28 C -0.5209(10) 0.1904(10) 0.4859(4) 0.109(8) Uiso 1 1 d G . . H28 H -0.5384 0.1726 0.5128 0.136 Uiso 1 1 calc R . . C29 C -0.5418(10) 0.2722(9) 0.4829(4) 0.105(8) Uiso 1 1 d G . . H29 H -0.5731 0.3092 0.5078 0.131 Uiso 1 1 calc R . . C30 C -0.5157(11) 0.2988(7) 0.4428(6) 0.120(9) Uiso 1 1 d G . . H30 H -0.5296 0.3536 0.4408 0.150 Uiso 1 1 calc R . . C31 C -0.4688(10) 0.2435(10) 0.4056(4) 0.103(8) Uiso 1 1 d G . . H31 H -0.4514 0.2613 0.3788 0.129 Uiso 1 1 calc R . . C32 C -0.7949 0.2716 0.4153 0.090 Uiso 1 1 d . . . C33 C -0.7965 0.2680 0.4629 0.135 Uiso 1 1 d . . . C34 C -0.8857 0.3498 0.4879 0.192 Uiso 1 1 d . . . C35 C -0.9041 0.3348 0.5340 0.214 Uiso 1 1 d . . . C36 C -0.9990 0.4085 0.5646 0.219 Uiso 1 1 d . . . C37 C -1.0000 0.3929 0.6172 0.266 Uiso 1 1 d . . . C38 C -1.0896 0.4686 0.6391 0.250 Uiso 1 1 d . . . C39 C -1.1144 0.4732 0.6832 0.250 Uiso 1 1 d . . . C40 C -0.1727(12) -0.0924(11) 0.2232(6) 0.056(5) Uani 1 1 d . . . C41 C -0.1250(15) -0.1110(13) 0.1806(7) 0.081(7) Uani 1 1 d . . . H41 H -0.0641 -0.1224 0.1745 0.101 Uiso 1 1 calc R . . C42 C -0.1612(17) -0.1141(15) 0.1461(7) 0.090(8) Uani 1 1 d . . . C43 C -0.2525(16) -0.0986(12) 0.1585(7) 0.075(6) Uani 1 1 d . . . H43 H -0.2801 -0.1003 0.1362 0.094 Uiso 1 1 calc R . . C44 C -0.3047(15) -0.0811(12) 0.2011(7) 0.069(6) Uani 1 1 d . . . C45 C -0.1375(12) -0.0873(12) 0.2626(6) 0.067(6) Uani 1 1 d . . . H45A H -0.1817 -0.0390 0.2817 0.084 Uiso 1 1 calc R . . H45B H -0.0824 -0.0810 0.2527 0.084 Uiso 1 1 calc R . . C46 C -0.4006(13) -0.0669(12) 0.2139(6) 0.071(6) Uani 1 1 d . . . H46A H -0.4273 -0.0521 0.1888 0.089 Uiso 1 1 calc R . . H46B H -0.4346 -0.0225 0.2370 0.089 Uiso 1 1 calc R . . C47 C -0.0496(10) -0.1602(9) 0.3304(5) 0.070(6) Uiso 1 1 d G . . C48 C 0.0197(10) -0.1376(9) 0.3155(4) 0.101(8) Uiso 1 1 d G . . H48 H 0.0342 -0.1283 0.2862 0.126 Uiso 1 1 calc R . . C49 C 0.0673(9) -0.1291(10) 0.3445(6) 0.111(9) Uiso 1 1 d G . . H49 H 0.1136 -0.1140 0.3345 0.139 Uiso 1 1 calc R . . C50 C 0.0456(11) -0.1431(11) 0.3883(5) 0.140(11) Uiso 1 1 d G . . H50 H 0.0775 -0.1374 0.4077 0.174 Uiso 1 1 calc R . . C51 C -0.0237(12) -0.1656(10) 0.4032(4) 0.130(10) Uiso 1 1 d G . . H51 H -0.0382 -0.1750 0.4326 0.162 Uiso 1 1 calc R . . C52 C -0.0713(9) -0.1741(9) 0.3743(5) 0.106(8) Uiso 1 1 d G . . H52 H -0.1176 -0.1892 0.3842 0.132 Uiso 1 1 calc R . . C53 C -0.0466(9) -0.2642(8) 0.2574(4) 0.064(5) Uiso 1 1 d G . . C54 C 0.0308(10) -0.2727(8) 0.2265(5) 0.091(7) Uiso 1 1 d G . . H54 H 0.0520 -0.2337 0.2268 0.113 Uiso 1 1 calc R . . C55 C 0.0763(8) -0.3395(10) 0.1951(4) 0.116(9) Uiso 1 1 d G . . H55 H 0.1280 -0.3451 0.1745 0.145 Uiso 1 1 calc R . . C56 C 0.0445(11) -0.3977(8) 0.1946(5) 0.105(8) Uiso 1 1 d G . . H56 H 0.0750 -0.4424 0.1736 0.131 Uiso 1 1 calc R . . C57 C -0.0328(11) -0.3892(8) 0.2255(6) 0.120(9) Uiso 1 1 d G . . H57 H -0.0540 -0.4282 0.2251 0.150 Uiso 1 1 calc R . . C58 C -0.0783(8) -0.3225(10) 0.2569(5) 0.096(7) Uiso 1 1 d G . . H58 H -0.1300 -0.3168 0.2775 0.121 Uiso 1 1 calc R . . C59 C -0.3363(9) -0.2377(8) 0.1897(4) 0.066(5) Uiso 1 1 d G . . C60 C -0.2456(10) -0.2850(10) 0.1891(5) 0.089(7) Uiso 1 1 d G . . H60 H -0.2225 -0.2776 0.2122 0.111 Uiso 1 1 calc R . . C61 C -0.1894(8) -0.3433(9) 0.1541(6) 0.117(9) Uiso 1 1 d G . . H61 H -0.1288 -0.3750 0.1538 0.146 Uiso 1 1 calc R . . C62 C -0.2239(12) -0.3544(9) 0.1197(5) 0.125(10) Uiso 1 1 d G . . H62 H -0.1863 -0.3934 0.0963 0.156 Uiso 1 1 calc R . . C63 C -0.3146(13) -0.3071(11) 0.1202(5) 0.144(11) Uiso 1 1 d G . . H63 H -0.3376 -0.3145 0.0972 0.180 Uiso 1 1 calc R . . C64 C -0.3707(8) -0.2488(10) 0.1552(6) 0.118(9) Uiso 1 1 d G . . H64 H -0.4314 -0.2171 0.1556 0.147 Uiso 1 1 calc R . . C65 C -0.5197(7) -0.1417(8) 0.2412(4) 0.057(5) Uiso 1 1 d G . . C66 C -0.5435(9) -0.1950(7) 0.2667(4) 0.088(7) Uiso 1 1 d G . . H66 H -0.5009 -0.2358 0.2788 0.111 Uiso 1 1 calc R . . C67 C -0.6311(10) -0.1874(9) 0.2742(5) 0.096(7) Uiso 1 1 d G . . H67 H -0.6470 -0.2231 0.2913 0.120 Uiso 1 1 calc R . . C68 C -0.6948(7) -0.1265(10) 0.2562(5) 0.115(9) Uiso 1 1 d G . . H68 H -0.7534 -0.1214 0.2612 0.144 Uiso 1 1 calc R . . C69 C -0.6710(9) -0.0732(9) 0.2306(5) 0.113(9) Uiso 1 1 d G . . H69 H -0.7137 -0.0324 0.2185 0.142 Uiso 1 1 calc R . . C70 C -0.5835(10) -0.0808(8) 0.2231(4) 0.084(7) Uiso 1 1 d G . . H70 H -0.5676 -0.0451 0.2060 0.106 Uiso 1 1 calc R . . C71 C -0.1067 -0.1284 0.0984 0.121 Uiso 1 1 d . . . C72 C -0.0668 -0.2207 0.0842 0.150 Uiso 1 1 d . A . C73 C 0.0045 -0.2426 0.0376 0.150 Uiso 1 1 d . . . C74 C 0.0752 -0.2438 0.0431 0.150 Uiso 0.50 1 d P A 1 C75 C 0.1608 -0.2770 0.0507 0.150 Uiso 0.50 1 d P A 1 C76 C 0.2312 -0.3002 0.0602 0.150 Uiso 0.50 1 d P A 1 C77 C 0.2994 -0.3746 0.0730 0.150 Uiso 0.50 1 d P A 1 C78 C 0.3244 -0.4609 0.0590 0.150 Uiso 0.50 1 d P A 1 C74' C 0.0311 -0.3251 0.0201 0.150 Uiso 0.50 1 d P A 2 C75' C -0.0189 -0.3727 0.0126 0.150 Uiso 0.50 1 d P . 2 C76' C 0.0009 -0.4453 0.0005 0.150 Uiso 0.50 1 d P . 2 C77' C -0.0209 -0.4984 0.0020 0.150 Uiso 0.50 1 d P . 2 C78' C -0.0009 -0.5547 -0.0005 0.150 Uiso 0.50 1 d P . 2 Nd2 Nd 0.01096(6) 0.30891(6) 0.16379(3) 0.0506(3) Uani 1 1 d . . . P5 P 0.2585(3) 0.2476(3) 0.12689(16) 0.0560(13) Uani 1 1 d . . . P6 P 0.0110(3) 0.1360(3) 0.10862(16) 0.0569(13) Uani 1 1 d . . . P7 P -0.2421(3) 0.4108(3) 0.18512(17) 0.0587(14) Uani 1 1 d . . . P8 P 0.0353(3) 0.3018(3) 0.27598(16) 0.0599(14) Uani 1 1 d . . . O10 O 0.1180(8) 0.1788(7) 0.1790(4) 0.060(3) Uani 1 1 d . . . O11 O 0.1597(7) 0.2967(8) 0.1339(4) 0.063(4) Uani 1 1 d . . . O12 O 0.0124(8) 0.2167(7) 0.1106(4) 0.060(3) Uani 1 1 d . . . O13 O -0.0765(8) 0.2487(7) 0.2121(4) 0.060(3) Uani 1 1 d . . . O14 O -0.1466(7) 0.3954(7) 0.1677(4) 0.065(4) Uani 1 1 d . . . O15 O 0.0165(8) 0.3431(7) 0.2355(4) 0.061(3) Uani 1 1 d . . . O16 O -0.0024(9) 0.4512(7) 0.1622(5) 0.070(4) Uani 1 1 d . . . O17 O 0.0069(9) 0.3966(10) 0.1007(4) 0.077(4) Uani 1 1 d . . . O18 O 0.0149(13) 0.5106(10) 0.1038(6) 0.123(7) Uani 1 1 d . . . N4 N 0.1784(10) 0.1083(9) 0.1559(5) 0.058(4) Uani 1 1 d . . . N5 N -0.1384(10) 0.2788(9) 0.2508(5) 0.051(4) Uani 1 1 d . . . N6 N 0.0053(11) 0.4564(12) 0.1217(7) 0.077(5) Uani 1 1 d . . . C79 C 0.2681(13) 0.0948(12) 0.1458(6) 0.060(5) Uani 1 1 d . . . C80 C 0.3333(12) 0.0207(12) 0.1260(6) 0.066(6) Uani 1 1 d . . . H80 H 0.3938 0.0102 0.1202 0.082 Uiso 1 1 calc R . . C81 C 0.3105(14) -0.0393(12) 0.1145(7) 0.073(6) Uani 1 1 d . B . C82 C 0.2183(14) -0.0216(12) 0.1238(6) 0.066(6) Uani 1 1 d . . . H82 H 0.2013 -0.0605 0.1159 0.083 Uiso 1 1 calc R . . C83 C 0.1537(12) 0.0520(12) 0.1441(6) 0.050(5) Uani 1 1 d . . . C84 C 0.2899(11) 0.1594(10) 0.1589(6) 0.053(5) Uani 1 1 d . . . H84A H 0.3545 0.1361 0.1566 0.067 Uiso 1 1 calc R . . H84B H 0.2595 0.1781 0.1896 0.067 Uiso 1 1 calc R . . C85 C 0.0533(12) 0.0785(11) 0.1520(6) 0.059(5) Uani 1 1 d . . . H85A H 0.0222 0.1115 0.1799 0.073 Uiso 1 1 calc R . . H85B H 0.0418 0.0310 0.1533 0.073 Uiso 1 1 calc R . . C86 C 0.3089(10) 0.2111(9) 0.0716(4) 0.074(6) Uiso 1 1 d G . . C87 C 0.3964(10) 0.1496(10) 0.0569(5) 0.099(8) Uiso 1 1 d G . . H87 H 0.4332 0.1287 0.0765 0.124 Uiso 1 1 calc R . . C88 C 0.4291(9) 0.1192(9) 0.0128(6) 0.118(9) Uiso 1 1 d G . . H88 H 0.4876 0.0780 0.0029 0.147 Uiso 1 1 calc R . . C89 C 0.3742(13) 0.1505(11) -0.0165(4) 0.127(10) Uiso 1 1 d G . . H89 H 0.3960 0.1302 -0.0460 0.158 Uiso 1 1 calc R . . C90 C 0.2867(12) 0.2120(12) -0.0018(5) 0.158(13) Uiso 1 1 d G . . H90 H 0.2499 0.2329 -0.0214 0.197 Uiso 1 1 calc R . . C91 C 0.2540(8) 0.2424(9) 0.0423(6) 0.109(8) Uiso 1 1 d G . . H91 H 0.1955 0.2836 0.0521 0.136 Uiso 1 1 calc R . . C92 C 0.3076(9) 0.3068(8) 0.1462(4) 0.052(5) Uiso 1 1 d G . . C93 C 0.3997(8) 0.2744(7) 0.1441(4) 0.080(6) Uiso 1 1 d G . . H93 H 0.4385 0.2223 0.1306 0.100 Uiso 1 1 calc R . . C94 C 0.4337(7) 0.3199(10) 0.1624(5) 0.094(7) Uiso 1 1 d G . . H94 H 0.4953 0.2982 0.1611 0.118 Uiso 1 1 calc R . . C95 C 0.3757(11) 0.3978(9) 0.1827(5) 0.109(8) Uiso 1 1 d G . . H95 H 0.3985 0.4282 0.1949 0.136 Uiso 1 1 calc R . . C96 C 0.2836(10) 0.4301(7) 0.1847(5) 0.118(9) Uiso 1 1 d G . . H96 H 0.2448 0.4823 0.1983 0.147 Uiso 1 1 calc R . . C97 C 0.2496(7) 0.3847(8) 0.1664(5) 0.091(7) Uiso 1 1 d G . . H97 H 0.1880 0.4063 0.1678 0.114 Uiso 1 1 calc R . . C98 C 0.0801(8) 0.0754(8) 0.0593(4) 0.061(5) Uiso 1 1 d G . . C99 C 0.1510(10) 0.0912(7) 0.0371(5) 0.083(7) Uiso 1 1 d G . . H99 H 0.1585 0.1345 0.0475 0.104 Uiso 1 1 calc R . . C100 C 0.2107(8) 0.0424(10) -0.0007(5) 0.103(8) Uiso 1 1 d G . . H100 H 0.2581 0.0529 -0.0156 0.128 Uiso 1 1 calc R . . C101 C 0.1994(9) -0.0224(9) -0.0162(4) 0.100(8) Uiso 1 1 d G . . H101 H 0.2394 -0.0551 -0.0415 0.125 Uiso 1 1 calc R . . C102 C 0.1285(11) -0.0382(8) 0.0060(5) 0.103(8) Uiso 1 1 d G . . H102 H 0.1210 -0.0815 -0.0044 0.129 Uiso 1 1 calc R . . C103 C 0.0689(9) 0.0107(9) 0.0438(5) 0.107(8) Uiso 1 1 d G . . H103 H 0.0214 0.0001 0.0587 0.133 Uiso 1 1 calc R . . C104 C -0.1004(7) 0.1466(8) 0.1141(4) 0.058(5) Uiso 1 1 d G . . C105 C -0.1570(9) 0.2108(8) 0.0945(4) 0.087(7) Uiso 1 1 d G . . H105 H -0.1357 0.2452 0.0794 0.108 Uiso 1 1 calc R . . C106 C -0.2454(9) 0.2235(8) 0.0975(5) 0.097(8) Uiso 1 1 d G . . H106 H -0.2833 0.2665 0.0844 0.122 Uiso 1 1 calc R . . C107 C -0.2773(7) 0.1721(10) 0.1201(5) 0.100(8) Uiso 1 1 d G . . H107 H -0.3365 0.1806 0.1221 0.125 Uiso 1 1 calc R . . C108 C -0.2207(10) 0.1078(9) 0.1396(5) 0.106(8) Uiso 1 1 d G . . H108 H -0.2421 0.0734 0.1548 0.132 Uiso 1 1 calc R . . C109 C -0.1323(9) 0.0951(7) 0.1366(4) 0.088(7) Uiso 1 1 d G . . H109 H -0.0945 0.0521 0.1497 0.110 Uiso 1 1 calc R . . C110 C 0.3820 -0.1264 0.0940 0.119 Uiso 1 1 d . . . C111 C 0.3809 -0.1877 0.1278 0.150 Uiso 0.50 1 d P B 1 C112 C 0.4436 -0.2690 0.1185 0.150 Uiso 0.50 1 d P B 1 C113 C 0.4594 -0.3230 0.1536 0.150 Uiso 0.50 1 d P B 1 C114 C 0.3819 -0.3420 0.1796 0.150 Uiso 0.50 1 d P B 1 C115 C 0.3751 -0.3755 0.2199 0.150 Uiso 0.50 1 d P B 1 C116 C 0.3170 -0.3938 0.2480 0.150 Uiso 0.50 1 d P B 1 C117 C 0.3141 -0.4068 0.2827 0.150 Uiso 0.50 1 d P B 1 C11' C 0.3783 -0.1490 0.0537 0.150 Uiso 0.50 1 d P B 2 C12' C 0.4427 -0.2462 0.0376 0.150 Uiso 0.50 1 d P B 2 C13' C 0.4390 -0.2683 -0.0098 0.150 Uiso 0.50 1 d P B 2 C14' C 0.5015 -0.3462 -0.0259 0.150 Uiso 0.50 1 d P B 2 C15' C 0.5925 -0.3674 -0.0307 0.150 Uiso 0.50 1 d P B 2 C16' C 0.6613 -0.4592 -0.0561 0.150 Uiso 0.50 1 d P B 2 C17' C 0.7404 -0.4734 -0.0650 0.150 Uiso 0.50 1 d P B 2 C118 C -0.2242(12) 0.3122(11) 0.2520(6) 0.056(5) Uani 1 1 d . . . C119 C -0.2859(13) 0.3373(11) 0.2925(7) 0.067(6) Uani 1 1 d . . . H119 H -0.3473 0.3604 0.2931 0.084 Uiso 1 1 calc R . . C120 C -0.2605(12) 0.3294(13) 0.3324(6) 0.070(6) Uani 1 1 d . . . C121 C -0.1697(13) 0.2918(12) 0.3286(6) 0.064(5) Uani 1 1 d . . . H121 H -0.1481 0.2839 0.3540 0.080 Uiso 1 1 calc R . . C122 C -0.1080(12) 0.2648(11) 0.2879(7) 0.063(6) Uani 1 1 d . . . C123 C -0.2523(11) 0.3284(11) 0.2096(6) 0.061(5) Uani 1 1 d . . . H12A H -0.3149 0.3379 0.2148 0.076 Uiso 1 1 calc R . . H12B H -0.2160 0.2800 0.1892 0.076 Uiso 1 1 calc R . . C124 C -0.0049(12) 0.2262(11) 0.2822(6) 0.064(5) Uani 1 1 d . . . H12C H 0.0245 0.1868 0.2565 0.080 Uiso 1 1 calc R . . H12D H 0.0104 0.1976 0.3078 0.080 Uiso 1 1 calc R . . C125 C -0.2993(9) 0.4306(8) 0.1423(4) 0.059(5) Uiso 1 1 d G . . C126 C -0.3830(9) 0.4306(8) 0.1471(4) 0.077(6) Uiso 1 1 d G . . H126 H -0.4099 0.4171 0.1732 0.097 Uiso 1 1 calc R . . C127 C -0.4264(8) 0.4509(10) 0.1128(5) 0.111(9) Uiso 1 1 d G . . H127 H -0.4825 0.4509 0.1159 0.138 Uiso 1 1 calc R . . C128 C -0.3862(11) 0.4711(10) 0.0737(4) 0.115(9) Uiso 1 1 d G . . H128 H -0.4153 0.4847 0.0508 0.144 Uiso 1 1 calc R . . C129 C -0.3025(11) 0.4711(10) 0.0690(4) 0.127(10) Uiso 1 1 d G . . H129 H -0.2755 0.4847 0.0428 0.158 Uiso 1 1 calc R . . C130 C -0.2590(8) 0.4509(9) 0.1033(5) 0.090(7) Uiso 1 1 d G . . H130 H -0.2030 0.4509 0.1001 0.113 Uiso 1 1 calc R . . C131 C -0.2934(8) 0.4936(7) 0.2267(3) 0.050(5) Uiso 1 1 d G . . C132 C -0.2416(7) 0.5289(8) 0.2375(4) 0.083(7) Uiso 1 1 d G . . H132 H -0.1819 0.5114 0.2218 0.104 Uiso 1 1 calc R . . C133 C -0.2790(9) 0.5904(8) 0.2717(4) 0.087(7) Uiso 1 1 d G . . H133 H -0.2443 0.6140 0.2789 0.109 Uiso 1 1 calc R . . C134 C -0.3682(9) 0.6166(7) 0.2952(4) 0.086(7) Uiso 1 1 d G . . H134 H -0.3932 0.6577 0.3181 0.108 Uiso 1 1 calc R . . C135 C -0.4200(7) 0.5813(8) 0.2844(4) 0.090(7) Uiso 1 1 d G . . H135 H -0.4797 0.5988 0.3001 0.113 Uiso 1 1 calc R . . C136 C -0.3826(8) 0.5198(8) 0.2501(4) 0.080(6) Uiso 1 1 d G . . H136 H -0.4173 0.4962 0.2429 0.100 Uiso 1 1 calc R . . C137 C -0.0237(9) 0.3761(8) 0.3229(4) 0.063(5) Uiso 1 1 d G . . C138 C -0.0120(10) 0.3547(8) 0.3646(5) 0.100(8) Uiso 1 1 d G . . H138 H 0.0299 0.3028 0.3681 0.125 Uiso 1 1 calc R . . C139 C -0.0630(12) 0.4110(11) 0.4011(4) 0.123(10) Uiso 1 1 d G . . H139 H -0.0552 0.3967 0.4290 0.154 Uiso 1 1 calc R . . C140 C -0.1257(11) 0.4886(10) 0.3958(5) 0.134(11) Uiso 1 1 d G . . H140 H -0.1599 0.5263 0.4202 0.168 Uiso 1 1 calc R . . C141 C -0.1374(10) 0.5100(7) 0.3541(6) 0.113(9) Uiso 1 1 d G . . H141 H -0.1793 0.5619 0.3505 0.141 Uiso 1 1 calc R . . C142 C -0.0864(10) 0.4537(9) 0.3176(4) 0.089(7) Uiso 1 1 d G . . H142 H -0.0942 0.4680 0.2897 0.111 Uiso 1 1 calc R . . C143 C 0.1544(6) 0.2537(8) 0.2745(4) 0.063(5) Uiso 1 1 d G . . C144 C 0.2014(9) 0.3006(6) 0.2670(4) 0.080(6) Uiso 1 1 d G . . H144 H 0.1704 0.3564 0.2655 0.100 Uiso 1 1 calc R . . C145 C 0.2947(9) 0.2642(9) 0.2616(5) 0.092(7) Uiso 1 1 d G . . H145 H 0.3262 0.2956 0.2566 0.115 Uiso 1 1 calc R . . C146 C 0.3411(6) 0.1807(9) 0.2637(5) 0.090(7) Uiso 1 1 d G . . H146 H 0.4036 0.1563 0.2601 0.113 Uiso 1 1 calc R . . C147 C 0.2942(9) 0.1338(6) 0.2712(5) 0.089(7) Uiso 1 1 d G . . H147 H 0.3252 0.0780 0.2727 0.111 Uiso 1 1 calc R . . C148 C 0.2008(9) 0.1702(7) 0.2766(4) 0.070(6) Uiso 1 1 d G . . H148 H 0.1694 0.1388 0.2817 0.088 Uiso 1 1 calc R . . C149 C -0.3313 0.3664 0.3765 0.150 Uiso 1 1 d . . . C150 C -0.3204 0.4256 0.3974 0.150 Uiso 1 1 d . . . C151 C -0.3839 0.4594 0.4422 0.150 Uiso 1 1 d . . . C152 C -0.3414 0.4751 0.4734 0.150 Uiso 1 1 d . . . C153 C -0.2973 0.4558 0.5002 0.150 Uiso 1 1 d . . . C154 C -0.2648 0.4603 0.5217 0.150 Uiso 1 1 d . . . C155 C -0.2022 0.4236 0.5277 0.150 Uiso 1 1 d . . . C156 C -0.1652 0.3781 0.5659 0.150 Uiso 1 1 d . . . N7 N -0.4757(17) 0.3230(17) 0.2587(9) 0.119(8) Uiso 1 1 d . . . O19 O -0.4817(13) 0.3907(13) 0.2557(6) 0.126(6) Uiso 1 1 d . . . O20 O -0.4269(16) 0.2717(16) 0.2308(8) 0.165(9) Uiso 1 1 d . . . O21 O -0.5178(18) 0.3116(16) 0.2915(9) 0.187(10) Uiso 1 1 d . . . N8 N 0.107(3) 0.051(3) 0.3609(14) 0.177(13) Uiso 1 1 d . . . O22 O 0.055(3) 0.115(2) 0.3668(12) 0.251(16) Uiso 1 1 d . . . O23 O 0.1275(16) 0.0307(15) 0.3964(8) 0.160(8) Uiso 1 1 d . . . O24 O 0.148(3) 0.007(3) 0.3276(16) 0.31(2) Uiso 1 1 d . . . N9 N 0.1053 -0.1342 0.1778 0.179 Uiso 1 1 d . . . O25 O 0.0495 -0.0724 0.2073 0.161 Uiso 1 1 d . . . O26 O 0.0891 -0.1182 0.1464 0.194 Uiso 1 1 d . . . O27 O 0.1566 -0.1531 0.1971 0.263 Uiso 1 1 d . . . N10 N -0.4300 0.0296 0.1118 0.147 Uiso 1 1 d . . . O28 O -0.4002 0.0563 0.0940 0.279 Uiso 1 1 d . . . O29 O -0.4930 0.0660 0.1465 0.136 Uiso 1 1 d . . . O30 O -0.4344 -0.0336 0.1068 0.183 Uiso 1 1 d . . . O1W O -0.4232(11) 0.1205(10) 0.2144(5) 0.103(5) Uani 1 1 d . . . O2W O 0.0995(11) 0.0315(11) 0.2528(6) 0.119(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Nd1 0.0438(6) 0.0526(7) 0.0498(6) 0.0000(5) -0.0073(5) -0.0188(5) P1 0.050(3) 0.076(4) 0.056(3) 0.006(3) -0.007(2) -0.029(3) P2 0.055(3) 0.054(3) 0.062(3) -0.007(3) -0.012(3) -0.024(3) P3 0.043(3) 0.059(3) 0.076(4) 0.002(3) 0.000(3) -0.021(3) P4 0.060(3) 0.056(3) 0.053(3) 0.001(2) -0.012(3) -0.018(3) O1 0.039(7) 0.048(7) 0.063(8) -0.013(6) -0.007(6) -0.008(6) O2 0.057(9) 0.083(10) 0.064(8) 0.012(7) -0.006(7) -0.029(7) O3 0.066(8) 0.068(9) 0.062(8) 0.009(7) -0.023(6) -0.038(7) O4 0.045(7) 0.048(7) 0.067(9) -0.005(6) 0.011(6) -0.015(6) O5 0.045(8) 0.065(9) 0.088(9) 0.024(7) -0.019(7) -0.016(7) O6 0.071(8) 0.050(7) 0.057(8) -0.005(6) -0.021(6) -0.031(7) O7 0.056(9) 0.066(9) 0.077(10) 0.013(8) -0.017(7) -0.026(7) O8 0.063(9) 0.071(10) 0.065(9) -0.016(8) -0.029(7) -0.009(8) O9 0.165(18) 0.106(14) 0.073(11) 0.038(11) -0.012(11) -0.041(13) N1 0.052(11) 0.075(13) 0.047(9) 0.004(9) -0.017(8) -0.028(10) N2 0.067(12) 0.055(10) 0.063(11) 0.012(8) -0.008(10) -0.036(9) N3 0.055(11) 0.068(13) 0.057(12) 0.000(11) 0.004(9) -0.014(10) C1 0.039(12) 0.063(14) 0.046(11) 0.009(10) -0.014(9) -0.008(10) C2 0.061(14) 0.077(16) 0.072(14) 0.021(12) -0.025(11) -0.030(13) C3 0.035(12) 0.074(16) 0.077(14) -0.018(12) 0.011(10) -0.016(11) C4 0.073(15) 0.031(11) 0.068(13) -0.004(9) -0.031(11) -0.005(11) C5 0.061(14) 0.048(13) 0.058(12) 0.009(10) -0.037(10) -0.014(11) C6 0.038(11) 0.069(14) 0.064(12) -0.005(10) -0.006(9) -0.023(10) C7 0.055(12) 0.047(11) 0.068(13) -0.005(9) -0.004(10) -0.021(10) C40 0.049(13) 0.068(13) 0.071(14) 0.011(10) -0.016(11) -0.043(10) C41 0.071(15) 0.096(18) 0.058(15) 0.023(13) 0.011(13) -0.033(13) C42 0.084(18) 0.11(2) 0.041(13) -0.008(12) 0.021(12) -0.033(15) C43 0.102(19) 0.062(14) 0.077(16) 0.032(12) -0.034(14) -0.045(13) C44 0.084(17) 0.070(14) 0.050(13) 0.001(10) -0.004(12) -0.037(13) C45 0.037(11) 0.083(15) 0.072(14) -0.006(11) 0.005(10) -0.027(11) C46 0.073(15) 0.083(16) 0.057(12) -0.001(11) -0.024(11) -0.029(12) Nd2 0.0432(6) 0.0531(7) 0.0484(6) -0.0058(5) -0.0048(5) -0.0175(5) P5 0.044(3) 0.061(3) 0.061(3) 0.000(3) -0.008(2) -0.024(3) P6 0.051(3) 0.055(3) 0.057(3) -0.010(2) -0.007(2) -0.020(3) P7 0.042(3) 0.064(3) 0.063(3) 0.000(3) -0.008(2) -0.019(3) P8 0.053(3) 0.071(4) 0.051(3) -0.002(3) -0.010(2) -0.023(3) O10 0.046(8) 0.051(8) 0.068(8) 0.003(7) -0.009(6) -0.010(7) O11 0.041(8) 0.076(9) 0.064(8) 0.016(7) -0.015(6) -0.017(7) O12 0.072(9) 0.062(8) 0.050(7) 0.000(6) -0.011(6) -0.036(7) O13 0.045(8) 0.061(8) 0.065(8) -0.008(7) -0.002(7) -0.019(6) O14 0.035(7) 0.068(9) 0.080(9) 0.007(7) -0.007(6) -0.016(6) O15 0.061(8) 0.072(9) 0.049(7) 0.005(6) -0.022(6) -0.025(7) O16 0.067(9) 0.048(8) 0.084(11) -0.002(8) -0.001(8) -0.025(7) O17 0.074(10) 0.081(11) 0.055(9) 0.005(8) -0.008(7) -0.020(9) O18 0.171(19) 0.070(11) 0.110(14) 0.036(11) -0.010(12) -0.051(12) N4 0.046(10) 0.053(11) 0.051(9) -0.003(8) -0.007(8) -0.001(9) N5 0.040(10) 0.063(10) 0.046(10) -0.002(8) -0.011(8) -0.018(8) N6 0.065(12) 0.061(14) 0.073(15) 0.000(12) 0.002(10) -0.008(10) C79 0.055(14) 0.076(15) 0.051(12) 0.021(11) -0.016(10) -0.030(12) C80 0.038(12) 0.063(14) 0.075(14) -0.008(11) 0.005(10) -0.013(11) C81 0.063(15) 0.053(13) 0.073(14) -0.015(11) 0.005(11) -0.009(11) C82 0.078(16) 0.046(13) 0.078(14) 0.014(11) -0.011(12) -0.035(12) C83 0.046(12) 0.055(13) 0.057(12) 0.005(10) -0.016(9) -0.027(11) C84 0.040(11) 0.053(12) 0.077(13) 0.001(10) -0.023(9) -0.025(9) C85 0.072(14) 0.048(11) 0.064(12) -0.003(9) -0.014(10) -0.036(10) C118 0.041(12) 0.062(13) 0.045(12) -0.004(9) 0.017(10) -0.019(10) C119 0.061(13) 0.050(12) 0.083(16) 0.009(11) -0.011(12) -0.021(10) C120 0.036(12) 0.094(16) 0.056(13) 0.013(11) 0.002(10) -0.014(11) C121 0.060(14) 0.066(13) 0.066(14) 0.016(11) -0.015(11) -0.028(11) C122 0.047(12) 0.043(12) 0.082(16) 0.001(10) 0.004(12) -0.014(10) C123 0.032(10) 0.072(14) 0.059(12) -0.009(10) -0.002(9) -0.009(9) C124 0.058(13) 0.062(13) 0.071(13) 0.009(10) -0.032(10) -0.018(11) O1W 0.119(13) 0.095(12) 0.097(12) 0.023(9) -0.027(10) -0.049(10) O2W 0.105(13) 0.115(14) 0.144(15) 0.017(12) -0.024(11) -0.058(11) _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 Nd1 O6 2.364(11) . ? Nd1 O4 2.387(12) . ? Nd1 O3 2.391(12) . ? Nd1 O5 2.427(12) . ? Nd1 O2 2.436(12) . ? Nd1 O1 2.453(11) . ? Nd1 O7 2.529(13) . ? Nd1 O8 2.546(13) . ? Nd1 N3 2.937(19) . ? P1 O2 1.470(13) . ? P1 C6 1.768(18) . ? P1 C14 1.781(12) . ? P1 C8 1.781(12) . ? P2 O3 1.502(13) . ? P2 C26 1.791(12) . ? P2 C20 1.789(11) . ? P2 C7 1.798(19) . ? P3 O5 1.470(13) . ? P3 C53 1.780(12) . ? P3 C45 1.80(2) . ? P3 C47 1.831(13) . ? P4 O6 1.512(12) . ? P4 C65 1.777(11) . ? P4 C59 1.789(12) . ? P4 C46 1.80(2) . ? O1 N1 1.331(17) . ? O4 N2 1.360(17) . ? O7 N3 1.29(2) . ? O8 N3 1.24(2) . ? O9 N3 1.25(2) . ? N1 C5 1.34(2) . ? N1 C1 1.35(2) . ? N2 C44 1.36(2) . ? N2 C40 1.39(2) . ? C1 C2 1.40(3) . ? C1 C6 1.47(3) . ? C2 C3 1.36(3) . ? C2 H2 0.9300 . ? C3 C4 1.34(3) . ? C3 C32 1.530(18) . ? C4 C5 1.40(2) . ? C4 H4 0.9300 . ? C5 C7 1.51(2) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C9 H9 0.9300 . ? C10 C11 1.3900 . ? C10 H10 0.9300 . ? C11 C12 1.3900 . ? C11 H11 0.9300 . ? C12 C13 1.3900 . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.3900 . ? C14 C19 1.3900 . ? C15 C16 1.3900 . ? C15 H15 0.9300 . ? C16 C17 1.3900 . ? C16 H16 0.9300 . ? C17 C18 1.3900 . ? C17 H17 0.9300 . ? C18 C19 1.3900 . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C21 1.3900 . ? C20 C25 1.3900 . ? C21 C22 1.3900 . ? C21 H21 0.9300 . ? C22 C23 1.3900 . ? C22 H22 0.9300 . ? C23 C24 1.3900 . ? C23 H23 0.9300 . ? C24 C25 1.3900 . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C27 H27 0.9300 . ? C28 C29 1.3900 . ? C28 H28 0.9300 . ? C29 C30 1.3900 . ? C29 H29 0.9300 . ? C30 C31 1.3900 . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 C33 1.4843 . ? C33 C34 1.6351 . ? C34 C35 1.4560 . ? C35 C36 1.6678 . ? C36 C37 1.6662 . ? C37 C38 1.5569 . ? C38 C39 1.3430 . ? C40 C41 1.36(3) . ? C40 C45 1.50(2) . ? C41 C42 1.37(3) . ? C41 H41 0.9300 . ? C42 C43 1.40(3) . ? C42 C71 1.529(19) . ? C43 C44 1.38(3) . ? C43 H43 0.9300 . ? C44 C46 1.48(3) . ? C45 H45A 0.9700 . ? C45 H45B 0.9700 . ? C46 H46A 0.9700 . ? C46 H46B 0.9700 . ? C47 C48 1.3900 . ? C47 C52 1.3900 . ? C48 C49 1.3900 . ? C48 H48 0.9300 . ? C49 C50 1.3900 . ? C49 H49 0.9300 . ? C50 C51 1.3900 . ? C50 H50 0.9300 . ? C51 C52 1.3900 . ? C51 H51 0.9300 . ? C52 H52 0.9300 . ? C53 C54 1.3900 . ? C53 C58 1.3900 . ? C54 C55 1.3900 . ? C54 H54 0.9300 . ? C55 C56 1.3900 . ? C55 H55 0.9300 . ? C56 C57 1.3900 . ? C56 H56 0.9300 . ? C57 C58 1.3900 . ? C57 H57 0.9300 . ? C58 H58 0.9300 . ? C59 C60 1.3900 . ? C59 C64 1.3900 . ? C60 C61 1.3900 . ? C60 H60 0.9300 . ? C61 C62 1.3900 . ? C61 H61 0.9300 . ? C62 C63 1.3900 . ? C62 H62 0.9300 . ? C63 C64 1.3900 . ? C63 H63 0.9300 . ? C64 H64 0.9300 . ? C65 C66 1.3900 . ? C65 C70 1.3900 . ? C66 C67 1.3900 . ? C66 H66 0.9300 . ? C67 C68 1.3900 . ? C67 H67 0.9300 . ? C68 C69 1.3900 . ? C68 H68 0.9300 . ? C69 C70 1.3900 . ? C69 H69 0.9300 . ? C70 H70 0.9300 . ? C71 C72 1.5525 . ? C72 C73 1.5986 . ? C73 C74 1.2357 . ? C73 C74' 1.4524 . ? C74 C75 1.3794 . ? C75 C76 1.1826 . ? C76 C77 1.4727 . ? C77 C78 1.4922 . ? C74' C75' 1.5054 . ? C75' C76' 1.2636 . ? C75' C78' 1.2636 2_545 ? C76' C78' 0.0000 2_545 ? C76' C77' 0.9327 2_545 ? C76' C77' 1.1775 . ? C76' C78' 2.0173 . ? C76' C76' 2.0173 2_545 ? C77' C77' 0.6658 2_545 ? C77' C78' 0.9327 . ? C77' C76' 0.9327 2_545 ? C77' C78' 1.1775 2_545 ? C78' C76' 0.0000 2_545 ? C78' C77' 1.1775 2_545 ? C78' C75' 1.2636 2_545 ? C78' C78' 2.0173 2_545 ? Nd2 O15 2.373(11) . ? Nd2 O12 2.377(11) . ? Nd2 O11 2.391(12) . ? Nd2 O10 2.403(11) . ? Nd2 O14 2.409(11) . ? Nd2 O13 2.463(12) . ? Nd2 O16 2.518(12) . ? Nd2 O17 2.523(13) . ? Nd2 N6 2.96(2) . ? P5 O11 1.478(12) . ? P5 C86 1.747(12) . ? P5 C92 1.802(11) . ? P5 C84 1.828(18) . ? P6 O12 1.491(13) . ? P6 C98 1.759(11) . ? P6 C104 1.777(11) . ? P6 C85 1.788(18) . ? P7 O14 1.484(12) . ? P7 C123 1.74(2) . ? P7 C125 1.765(11) . ? P7 C131 1.777(10) . ? P8 O15 1.490(12) . ? P8 C124 1.78(2) . ? P8 C137 1.797(12) . ? P8 C143 1.802(11) . ? O10 N4 1.334(17) . ? O13 N5 1.350(17) . ? O16 N6 1.25(2) . ? O17 N6 1.27(2) . ? O18 N6 1.19(2) . ? N4 C83 1.35(2) . ? N4 C79 1.39(2) . ? N5 C118 1.30(2) . ? N5 C122 1.35(2) . ? C79 C80 1.36(3) . ? C79 C84 1.47(2) . ? C80 C81 1.39(3) . ? C80 H80 0.9300 . ? C81 C82 1.41(3) . ? C81 C110 1.557(18) . ? C82 C83 1.36(2) . ? C82 H82 0.9300 . ? C83 C85 1.51(2) . ? C84 H84A 0.9700 . ? C84 H84B 0.9700 . ? C85 H85A 0.9700 . ? C85 H85B 0.9700 . ? C86 C87 1.3900 . ? C86 C91 1.3900 . ? C87 C88 1.3900 . ? C87 H87 0.9300 . ? C88 C89 1.3900 . ? C88 H88 0.9300 . ? C89 C90 1.3900 . ? C89 H89 0.9300 . ? C90 C91 1.3900 . ? C90 H90 0.9300 . ? C91 H91 0.9300 . ? C92 C93 1.3900 . ? C92 C97 1.3900 . ? C93 C94 1.3900 . ? C93 H93 0.9300 . ? C94 C95 1.3900 . ? C94 H94 0.9300 . ? C95 C96 1.3900 . ? C95 H95 0.9300 . ? C96 C97 1.3900 . ? C96 H96 0.9300 . ? C97 H97 0.9300 . ? C98 C99 1.3900 . ? C98 C103 1.3900 . ? C99 C100 1.3900 . ? C99 H99 0.9300 . ? C100 C101 1.3900 . ? C100 H100 0.9300 . ? C101 C102 1.3900 . ? C101 H101 0.9300 . ? C102 C103 1.3900 . ? C102 H102 0.9300 . ? C103 H103 0.9300 . ? C104 C105 1.3900 . ? C104 C109 1.3900 . ? C105 C106 1.3900 . ? C105 H105 0.9300 . ? C106 C107 1.3900 . ? C106 H106 0.9300 . ? C107 C108 1.3900 . ? C107 H107 0.9300 . ? C108 C109 1.3900 . ? C108 H108 0.9300 . ? C109 H109 0.9300 . ? C110 C11' 1.3557 . ? C110 C111 1.5363 . ? C111 C112 1.3883 . ? C112 C113 1.4581 . ? C113 C114 1.5540 . ? C114 C115 1.3985 . ? C115 C116 1.3210 . ? C116 C117 1.1035 . ? C11' C12' 1.6445 . ? C12' C13' 1.5652 . ? C13' C14' 1.3705 . ? C14' C15' 1.3851 . ? C15' C16' 1.6546 . ? C16' C17' 1.2112 . ? C118 C119 1.39(2) . ? C118 C123 1.49(2) . ? C119 C120 1.39(3) . ? C119 H119 0.9300 . ? C120 C121 1.36(2) . ? C120 C149 1.544(18) . ? C121 C122 1.39(2) . ? C121 H121 0.9300 . ? C122 C124 1.54(2) . ? C123 H12A 0.9700 . ? C123 H12B 0.9700 . ? C124 H12C 0.9700 . ? C124 H12D 0.9700 . ? C125 C126 1.3900 . ? C125 C130 1.3900 . ? C126 C127 1.3900 . ? C126 H126 0.9300 . ? C127 C128 1.3900 . ? C127 H127 0.9300 . ? C128 C129 1.3900 . ? C128 H128 0.9300 . ? C129 C130 1.3900 . ? C129 H129 0.9300 . ? C130 H130 0.9300 . ? C131 C132 1.3900 . ? C131 C136 1.3900 . ? C132 C133 1.3900 . ? C132 H132 0.9300 . ? C133 C134 1.3900 . ? C133 H133 0.9300 . ? C134 C135 1.3900 . ? C134 H134 0.9300 . ? C135 C136 1.3900 . ? C135 H135 0.9300 . ? C136 H136 0.9300 . ? C137 C138 1.3900 . ? C137 C142 1.3900 . ? C138 C139 1.3900 . ? C138 H138 0.9300 . ? C139 C140 1.3900 . ? C139 H139 0.9300 . ? C140 C141 1.3900 . ? C140 H140 0.9300 . ? C141 C142 1.3900 . ? C141 H141 0.9300 . ? C142 H142 0.9300 . ? C143 C144 1.3900 . ? C143 C148 1.3900 . ? C144 C145 1.3900 . ? C144 H144 0.9300 . ? C145 C146 1.3900 . ? C145 H145 0.9300 . ? C146 C147 1.3900 . ? C146 H146 0.9300 . ? C147 C148 1.3900 . ? C147 H147 0.9300 . ? C148 H148 0.9300 . ? C149 C150 1.3735 . ? C150 C151 1.5097 . ? C151 C152 1.4327 . ? C152 C153 1.1935 . ? C153 C154 0.9833 . ? C153 C155 1.8569 . ? C154 C155 1.0355 . ? C155 C156 1.5380 . ? N7 O20 1.16(3) . ? N7 O21 1.19(3) . ? N7 O19 1.20(3) . ? N8 O22 1.10(4) . ? N8 O24 1.20(5) . ? N8 O23 1.24(4) . ? N9 O26 1.0827 . ? N9 O27 1.0961 . ? N9 O25 1.3183 . ? O25 O27 1.7306 . ? N10 O28 0.9407 . ? N10 O30 1.2058 . ? N10 O29 1.2839 . ? 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 O6 Nd1 O4 77.0(4) . . ? O6 Nd1 O3 149.6(4) . . ? O4 Nd1 O3 78.0(4) . . ? O6 Nd1 O5 95.2(4) . . ? O4 Nd1 O5 73.1(4) . . ? O3 Nd1 O5 93.7(4) . . ? O6 Nd1 O2 96.9(4) . . ? O4 Nd1 O2 144.2(4) . . ? O3 Nd1 O2 93.4(4) . . ? O5 Nd1 O2 142.6(4) . . ? O6 Nd1 O1 79.6(4) . . ? O4 Nd1 O1 72.5(4) . . ? O3 Nd1 O1 76.7(4) . . ? O5 Nd1 O1 145.5(4) . . ? O2 Nd1 O1 71.7(4) . . ? O6 Nd1 O7 76.1(4) . . ? O4 Nd1 O7 135.0(4) . . ? O3 Nd1 O7 134.3(4) . . ? O5 Nd1 O7 74.2(4) . . ? O2 Nd1 O7 74.6(4) . . ? O1 Nd1 O7 135.2(4) . . ? O6 Nd1 O8 126.8(4) . . ? O4 Nd1 O8 140.5(4) . . ? O3 Nd1 O8 83.6(4) . . ? O5 Nd1 O8 73.7(4) . . ? O2 Nd1 O8 70.8(4) . . ? O1 Nd1 O8 136.0(4) . . ? O7 Nd1 O8 50.7(5) . . ? O6 Nd1 N3 102.1(5) . . ? O4 Nd1 N3 146.2(4) . . ? O3 Nd1 N3 108.3(5) . . ? O5 Nd1 N3 73.4(4) . . ? O2 Nd1 N3 69.5(4) . . ? O1 Nd1 N3 141.1(4) . . ? O7 Nd1 N3 26.0(4) . . ? O8 Nd1 N3 24.8(4) . . ? O2 P1 C6 111.6(8) . . ? O2 P1 C14 108.7(8) . . ? C6 P1 C14 105.9(8) . . ? O2 P1 C8 111.2(8) . . ? C6 P1 C8 108.4(8) . . ? C14 P1 C8 110.8(7) . . ? O3 P2 C26 110.2(7) . . ? O3 P2 C20 113.5(7) . . ? C26 P2 C20 108.2(7) . . ? O3 P2 C7 111.7(8) . . ? C26 P2 C7 105.7(8) . . ? C20 P2 C7 107.1(8) . . ? O5 P3 C53 109.7(8) . . ? O5 P3 C45 112.2(8) . . ? C53 P3 C45 108.8(8) . . ? O5 P3 C47 111.9(8) . . ? C53 P3 C47 110.9(7) . . ? C45 P3 C47 103.2(8) . . ? O6 P4 C65 112.8(7) . . ? O6 P4 C59 109.1(7) . . ? C65 P4 C59 108.9(7) . . ? O6 P4 C46 111.9(8) . . ? C65 P4 C46 107.1(8) . . ? C59 P4 C46 106.8(8) . . ? N1 O1 Nd1 130.6(9) . . ? P1 O2 Nd1 147.7(8) . . ? P2 O3 Nd1 136.3(7) . . ? N2 O4 Nd1 134.9(9) . . ? P3 O5 Nd1 146.5(7) . . ? P4 O6 Nd1 137.9(7) . . ? N3 O7 Nd1 94.9(11) . . ? N3 O8 Nd1 95.6(11) . . ? O1 N1 C5 119.0(16) . . ? O1 N1 C1 121.2(17) . . ? C5 N1 C1 119.5(17) . . ? C44 N2 O4 120.3(16) . . ? C44 N2 C40 121.3(17) . . ? O4 N2 C40 118.3(16) . . ? O8 N3 O9 123(2) . . ? O8 N3 O7 118.5(17) . . ? O9 N3 O7 118(2) . . ? O8 N3 Nd1 59.6(10) . . ? O9 N3 Nd1 171.7(15) . . ? O7 N3 Nd1 59.1(9) . . ? N1 C1 C2 120(2) . . ? N1 C1 C6 114.7(16) . . ? C2 C1 C6 124.8(18) . . ? C3 C2 C1 121.5(19) . . ? C3 C2 H2 119.2 . . ? C1 C2 H2 119.2 . . ? C4 C3 C2 115.6(18) . . ? C4 C3 C32 122.8(18) . . ? C2 C3 C32 121.6(17) . . ? C3 C4 C5 125(2) . . ? C3 C4 H4 117.7 . . ? C5 C4 H4 117.7 . . ? N1 C5 C4 118.1(19) . . ? N1 C5 C7 118.2(16) . . ? C4 C5 C7 123.5(19) . . ? C1 C6 P1 111.9(13) . . ? C1 C6 H6A 109.2 . . ? P1 C6 H6A 109.2 . . ? C1 C6 H6B 109.2 . . ? P1 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? C5 C7 P2 110.7(12) . . ? C5 C7 H7A 109.5 . . ? P2 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? P2 C7 H7B 109.5 . . ? H7A C7 H7B 108.1 . . ? C9 C8 C13 120.0 . . ? C9 C8 P1 117.4(9) . . ? C13 C8 P1 122.5(9) . . ? C10 C9 C8 120.0 . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C10 C11 C12 120.0 . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C8 120.0 . . ? C12 C13 H13 120.0 . . ? C8 C13 H13 120.0 . . ? C15 C14 C19 120.0 . . ? C15 C14 P1 118.3(9) . . ? C19 C14 P1 121.7(9) . . ? C16 C15 C14 120.0 . . ? C16 C15 H15 120.0 . . ? C14 C15 H15 120.0 . . ? C15 C16 C17 120.0 . . ? C15 C16 H16 120.0 . . ? C17 C16 H16 120.0 . . ? C18 C17 C16 120.0 . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C17 C18 C19 120.0 . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C18 C19 C14 120.0 . . ? C18 C19 H19 120.0 . . ? C14 C19 H19 120.0 . . ? C21 C20 C25 120.0 . . ? C21 C20 P2 118.3(8) . . ? C25 C20 P2 121.5(8) . . ? C22 C21 C20 120.0 . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C23 C24 C25 120.0 . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C24 C25 C20 120.0 . . ? C24 C25 H25 120.0 . . ? C20 C25 H25 120.0 . . ? C27 C26 C31 120.0 . . ? C27 C26 P2 119.7(9) . . ? C31 C26 P2 120.2(9) . . ? C28 C27 C26 120.0 . . ? C28 C27 H27 120.0 . . ? C26 C27 H27 120.0 . . ? C29 C28 C27 120.0 . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C28 C29 C30 120.0 . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C26 120.0 . . ? C30 C31 H31 120.0 . . ? C26 C31 H31 120.0 . . ? C33 C32 C3 109.3(8) . . ? C32 C33 C34 105.8 . . ? C35 C34 C33 105.9 . . ? C34 C35 C36 113.4 . . ? C37 C36 C35 107.7 . . ? C38 C37 C36 99.0 . . ? C39 C38 C37 115.1 . . ? C41 C40 N2 119.0(18) . . ? C41 C40 C45 126.5(18) . . ? N2 C40 C45 114.5(16) . . ? C40 C41 C42 124(2) . . ? C40 C41 H41 118.1 . . ? C42 C41 H41 118.1 . . ? C41 C42 C43 114.2(18) . . ? C41 C42 C71 122(2) . . ? C43 C42 C71 124(2) . . ? C44 C43 C42 125(2) . . ? C44 C43 H43 117.4 . . ? C42 C43 H43 117.4 . . ? N2 C44 C43 116(2) . . ? N2 C44 C46 119.0(17) . . ? C43 C44 C46 125(2) . . ? C40 C45 P3 114.3(14) . . ? C40 C45 H45A 108.7 . . ? P3 C45 H45A 108.7 . . ? C40 C45 H45B 108.7 . . ? P3 C45 H45B 108.7 . . ? H45A C45 H45B 107.6 . . ? C44 C46 P4 109.2(14) . . ? C44 C46 H46A 109.8 . . ? P4 C46 H46A 109.8 . . ? C44 C46 H46B 109.8 . . ? P4 C46 H46B 109.8 . . ? H46A C46 H46B 108.3 . . ? C48 C47 C52 120.0 . . ? C48 C47 P3 122.4(10) . . ? C52 C47 P3 117.6(10) . . ? C49 C48 C47 120.0 . . ? C49 C48 H48 120.0 . . ? C47 C48 H48 120.0 . . ? C48 C49 C50 120.0 . . ? C48 C49 H49 120.0 . . ? C50 C49 H49 120.0 . . ? C49 C50 C51 120.0 . . ? C49 C50 H50 120.0 . . ? C51 C50 H50 120.0 . . ? C52 C51 C50 120.0 . . ? C52 C51 H51 120.0 . . ? C50 C51 H51 120.0 . . ? C51 C52 C47 120.0 . . ? C51 C52 H52 120.0 . . ? C47 C52 H52 120.0 . . ? C54 C53 C58 120.0 . . ? C54 C53 P3 121.2(9) . . ? C58 C53 P3 118.4(9) . . ? C55 C54 C53 120.0 . . ? C55 C54 H54 120.0 . . ? C53 C54 H54 120.0 . . ? C54 C55 C56 120.0 . . ? C54 C55 H55 120.0 . . ? C56 C55 H55 120.0 . . ? C55 C56 C57 120.0 . . ? C55 C56 H56 120.0 . . ? C57 C56 H56 120.0 . . ? C56 C57 C58 120.0 . . ? C56 C57 H57 120.0 . . ? C58 C57 H57 120.0 . . ? C57 C58 C53 120.0 . . ? C57 C58 H58 120.0 . . ? C53 C58 H58 120.0 . . ? C60 C59 C64 120.0 . . ? C60 C59 P4 119.3(10) . . ? C64 C59 P4 120.5(10) . . ? C59 C60 C61 120.0 . . ? C59 C60 H60 120.0 . . ? C61 C60 H60 120.0 . . ? C60 C61 C62 120.0 . . ? C60 C61 H61 120.0 . . ? C62 C61 H61 120.0 . . ? C63 C62 C61 120.0 . . ? C63 C62 H62 120.0 . . ? C61 C62 H62 120.0 . . ? C62 C63 C64 120.0 . . ? C62 C63 H63 120.0 . . ? C64 C63 H63 120.0 . . ? C63 C64 C59 120.0 . . ? C63 C64 H64 120.0 . . ? C59 C64 H64 120.0 . . ? C66 C65 C70 120.0 . . ? C66 C65 P4 116.2(8) . . ? C70 C65 P4 123.8(8) . . ? C67 C66 C65 120.0 . . ? C67 C66 H66 120.0 . . ? C65 C66 H66 120.0 . . ? C66 C67 C68 120.0 . . ? C66 C67 H67 120.0 . . ? C68 C67 H67 120.0 . . ? C69 C68 C67 120.0 . . ? C69 C68 H68 120.0 . . ? C67 C68 H68 120.0 . . ? C70 C69 C68 120.0 . . ? C70 C69 H69 120.0 . . ? C68 C69 H69 120.0 . . ? C69 C70 C65 120.0 . . ? C69 C70 H70 120.0 . . ? C65 C70 H70 120.0 . . ? C42 C71 C72 107.0(10) . . ? C71 C72 C73 109.7 . . ? C74 C73 C74' 104.4 . . ? C74 C73 C72 108.8 . . ? C74' C73 C72 110.6 . . ? C73 C74 C75 157.1 . . ? C76 C75 C74 174.2 . . ? C75 C76 C77 139.5 . . ? C76 C77 C78 127.8 . . ? C73 C74' C75' 134.9 . . ? C76' C75' C78' 0.0 . 2_545 ? C76' C75' C74' 137.0 . . ? C78' C75' C74' 137.0 2_545 . ? C78' C76' C77' 6.1 2_545 2_545 ? C78' C76' C77' 28.3 2_545 . ? C77' C76' C77' 34.4 2_545 . ? C78' C76' C75' 167.0 2_545 . ? C77' C76' C75' 165.6 2_545 . ? C77' C76' C75' 148.1 . . ? C78' C76' C78' 13.2 2_545 . ? C77' C76' C78' 19.2 2_545 . ? C77' C76' C78' 15.1 . . ? C75' C76' C78' 160.6 . . ? C78' C76' C76' 13.2 2_545 2_545 ? C77' C76' C76' 19.2 2_545 2_545 ? C77' C76' C76' 15.1 . 2_545 ? C75' C76' C76' 160.6 . 2_545 ? C78' C76' C76' 0.0 . 2_545 ? C77' C77' C78' 93.4 2_545 . ? C77' C77' C76' 93.4 2_545 2_545 ? C78' C77' C76' 0.0 . 2_545 ? C77' C77' C78' 52.2 2_545 2_545 ? C78' C77' C78' 145.6 . 2_545 ? C76' C77' C78' 145.6 2_545 2_545 ? C77' C77' C76' 52.2 2_545 . ? C78' C77' C76' 145.6 . . ? C76' C77' C76' 145.6 2_545 . ? C78' C77' C76' 0.0 2_545 . ? C76' C78' C77' 96.3 2_545 . ? C76' C78' C77' 130.4 2_545 2_545 ? C77' C78' C77' 34.4 . 2_545 ? C76' C78' C75' 80.3 2_545 2_545 ? C77' C78' C75' 165.6 . 2_545 ? C77' C78' C75' 148.1 2_545 2_545 ? C76' C78' C78' 115.4 2_545 2_545 ? C77' C78' C78' 19.2 . 2_545 ? C77' C78' C78' 15.1 2_545 2_545 ? C75' C78' C78' 160.6 2_545 2_545 ? C76' C78' C76' 115.4 2_545 . ? C77' C78' C76' 19.2 . . ? C77' C78' C76' 15.1 2_545 . ? C75' C78' C76' 160.6 2_545 . ? C78' C78' C76' 0.0 2_545 . ? O15 Nd2 O12 151.3(4) . . ? O15 Nd2 O11 91.1(4) . . ? O12 Nd2 O11 97.7(4) . . ? O15 Nd2 O10 80.1(4) . . ? O12 Nd2 O10 76.8(4) . . ? O11 Nd2 O10 72.1(4) . . ? O15 Nd2 O14 99.2(4) . . ? O12 Nd2 O14 90.2(4) . . ? O11 Nd2 O14 142.5(4) . . ? O10 Nd2 O14 145.1(4) . . ? O15 Nd2 O13 76.2(4) . . ? O12 Nd2 O13 80.8(4) . . ? O11 Nd2 O13 144.4(4) . . ? O10 Nd2 O13 73.0(4) . . ? O14 Nd2 O13 73.0(4) . . ? O15 Nd2 O16 75.3(5) . . ? O12 Nd2 O16 133.4(5) . . ? O11 Nd2 O16 73.0(4) . . ? O10 Nd2 O16 136.4(4) . . ? O14 Nd2 O16 75.0(4) . . ? O13 Nd2 O16 132.5(4) . . ? O15 Nd2 O17 125.0(5) . . ? O12 Nd2 O17 83.7(5) . . ? O11 Nd2 O17 70.8(4) . . ? O10 Nd2 O17 134.9(4) . . ? O14 Nd2 O17 73.8(4) . . ? O13 Nd2 O17 143.1(4) . . ? O16 Nd2 O17 49.9(5) . . ? O15 Nd2 N6 99.7(5) . . ? O12 Nd2 N6 108.9(5) . . ? O11 Nd2 N6 68.4(4) . . ? O10 Nd2 N6 140.5(4) . . ? O14 Nd2 N6 74.3(4) . . ? O13 Nd2 N6 145.9(4) . . ? O16 Nd2 N6 24.8(4) . . ? O17 Nd2 N6 25.2(4) . . ? O11 P5 C86 111.0(8) . . ? O11 P5 C92 110.1(7) . . ? C86 P5 C92 111.2(7) . . ? O11 P5 C84 113.5(8) . . ? C86 P5 C84 107.1(8) . . ? C92 P5 C84 103.8(7) . . ? O12 P6 C98 112.3(7) . . ? O12 P6 C104 111.7(7) . . ? C98 P6 C104 108.4(7) . . ? O12 P6 C85 111.1(8) . . ? C98 P6 C85 105.9(8) . . ? C104 P6 C85 107.1(8) . . ? O14 P7 C123 112.9(8) . . ? O14 P7 C125 110.5(7) . . ? C123 P7 C125 106.7(8) . . ? O14 P7 C131 107.9(7) . . ? C123 P7 C131 106.9(8) . . ? C125 P7 C131 111.9(6) . . ? O15 P8 C124 110.0(8) . . ? O15 P8 C137 108.7(7) . . ? C124 P8 C137 108.5(8) . . ? O15 P8 C143 112.1(7) . . ? C124 P8 C143 108.5(8) . . ? C137 P8 C143 109.0(7) . . ? N4 O10 Nd2 136.8(10) . . ? P5 O11 Nd2 148.2(8) . . ? P6 O12 Nd2 138.4(7) . . ? N5 O13 Nd2 130.6(10) . . ? P7 O14 Nd2 147.7(8) . . ? P8 O15 Nd2 138.0(8) . . ? N6 O16 Nd2 97.9(13) . . ? N6 O17 Nd2 97.1(12) . . ? O10 N4 C83 121.8(15) . . ? O10 N4 C79 116.5(17) . . ? C83 N4 C79 121.7(16) . . ? C118 N5 C122 121.8(15) . . ? C118 N5 O13 120.3(14) . . ? C122 N5 O13 117.5(14) . . ? O18 N6 O16 123(2) . . ? O18 N6 O17 122(2) . . ? O16 N6 O17 114.7(19) . . ? O18 N6 Nd2 171.4(16) . . ? O16 N6 Nd2 57.3(10) . . ? O17 N6 Nd2 57.7(11) . . ? C80 C79 N4 118.8(19) . . ? C80 C79 C84 122.4(18) . . ? N4 C79 C84 118.8(17) . . ? C79 C80 C81 120.9(19) . . ? C79 C80 H80 119.5 . . ? C81 C80 H80 119.5 . . ? C80 C81 C82 118.2(17) . . ? C80 C81 C110 123.2(17) . . ? C82 C81 C110 118.5(18) . . ? C83 C82 C81 120.5(19) . . ? C83 C82 H82 119.8 . . ? C81 C82 H82 119.8 . . ? N4 C83 C82 119.8(17) . . ? N4 C83 C85 116.2(16) . . ? C82 C83 C85 123.9(18) . . ? C79 C84 P5 115.5(12) . . ? C79 C84 H84A 108.4 . . ? P5 C84 H84A 108.4 . . ? C79 C84 H84B 108.4 . . ? P5 C84 H84B 108.4 . . ? H84A C84 H84B 107.5 . . ? C83 C85 P6 110.1(12) . . ? C83 C85 H85A 109.6 . . ? P6 C85 H85A 109.6 . . ? C83 C85 H85B 109.6 . . ? P6 C85 H85B 109.6 . . ? H85A C85 H85B 108.2 . . ? C87 C86 C91 120.0 . . ? C87 C86 P5 123.5(10) . . ? C91 C86 P5 116.3(10) . . ? C86 C87 C88 120.0 . . ? C86 C87 H87 120.0 . . ? C88 C87 H87 120.0 . . ? C87 C88 C89 120.0 . . ? C87 C88 H88 120.0 . . ? C89 C88 H88 120.0 . . ? C90 C89 C88 120.0 . . ? C90 C89 H89 120.0 . . ? C88 C89 H89 120.0 . . ? C89 C90 C91 120.0 . . ? C89 C90 H90 120.0 . . ? C91 C90 H90 120.0 . . ? C90 C91 C86 120.0 . . ? C90 C91 H91 120.0 . . ? C86 C91 H91 120.0 . . ? C93 C92 C97 120.0 . . ? C93 C92 P5 121.8(8) . . ? C97 C92 P5 118.0(8) . . ? C92 C93 C94 120.0 . . ? C92 C93 H93 120.0 . . ? C94 C93 H93 120.0 . . ? C95 C94 C93 120.0 . . ? C95 C94 H94 120.0 . . ? C93 C94 H94 120.0 . . ? C94 C95 C96 120.0 . . ? C94 C95 H95 120.0 . . ? C96 C95 H95 120.0 . . ? C97 C96 C95 120.0 . . ? C97 C96 H96 120.0 . . ? C95 C96 H96 120.0 . . ? C96 C97 C92 120.0 . . ? C96 C97 H97 120.0 . . ? C92 C97 H97 120.0 . . ? C99 C98 C103 120.0 . . ? C99 C98 P6 117.6(9) . . ? C103 C98 P6 122.3(9) . . ? C98 C99 C100 120.0 . . ? C98 C99 H99 120.0 . . ? C100 C99 H99 120.0 . . ? C101 C100 C99 120.0 . . ? C101 C100 H100 120.0 . . ? C99 C100 H100 120.0 . . ? C100 C101 C102 120.0 . . ? C100 C101 H101 120.0 . . ? C102 C101 H101 120.0 . . ? C101 C102 C103 120.0 . . ? C101 C102 H102 120.0 . . ? C103 C102 H102 120.0 . . ? C102 C103 C98 120.0 . . ? C102 C103 H103 120.0 . . ? C98 C103 H103 120.0 . . ? C105 C104 C109 120.0 . . ? C105 C104 P6 116.5(8) . . ? C109 C104 P6 123.5(8) . . ? C104 C105 C106 120.0 . . ? C104 C105 H105 120.0 . . ? C106 C105 H105 120.0 . . ? C107 C106 C105 120.0 . . ? C107 C106 H106 120.0 . . ? C105 C106 H106 120.0 . . ? C106 C107 C108 120.0 . . ? C106 C107 H107 120.0 . . ? C108 C107 H107 120.0 . . ? C107 C108 C109 120.0 . . ? C107 C108 H108 120.0 . . ? C109 C108 H108 120.0 . . ? C108 C109 C104 120.0 . . ? C108 C109 H109 120.0 . . ? C104 C109 H109 120.0 . . ? C11' C110 C111 113.4 . . ? C11' C110 C81 116.0(8) . . ? C111 C110 C81 109.1(8) . . ? C112 C111 C110 120.2 . . ? C111 C112 C113 120.6 . . ? C112 C113 C114 119.7 . . ? C115 C114 C113 128.6 . . ? C116 C115 C114 139.1 . . ? C117 C116 C115 130.0 . . ? C110 C11' C12' 113.7 . . ? C13' C12' C11' 111.6 . . ? C14' C13' C12' 112.0 . . ? C13' C14' C15' 119.0 . . ? C14' C15' C16' 114.1 . . ? C17' C16' C15' 113.7 . . ? N5 C118 C119 118.7(18) . . ? N5 C118 C123 118.5(14) . . ? C119 C118 C123 122.6(18) . . ? C118 C119 C120 123.2(19) . . ? C118 C119 H119 118.4 . . ? C120 C119 H119 118.4 . . ? C121 C120 C119 114.6(17) . . ? C121 C120 C149 123.8(17) . . ? C119 C120 C149 121.5(15) . . ? C120 C121 C122 121.9(19) . . ? C120 C121 H121 119.1 . . ? C122 C121 H121 119.1 . . ? N5 C122 C121 119.5(17) . . ? N5 C122 C124 116.9(16) . . ? C121 C122 C124 123(2) . . ? C118 C123 P7 114.9(14) . . ? C118 C123 H12A 108.5 . . ? P7 C123 H12A 108.6 . . ? C118 C123 H12B 108.5 . . ? P7 C123 H12B 108.6 . . ? H12A C123 H12B 107.5 . . ? C122 C124 P8 110.9(13) . . ? C122 C124 H12C 109.5 . . ? P8 C124 H12C 109.5 . . ? C122 C124 H12D 109.5 . . ? P8 C124 H12D 109.5 . . ? H12C C124 H12D 108.0 . . ? C126 C125 C130 120.0 . . ? C126 C125 P7 122.9(9) . . ? C130 C125 P7 117.0(9) . . ? C127 C126 C125 120.0 . . ? C127 C126 H126 120.0 . . ? C125 C126 H126 120.0 . . ? C126 C127 C128 120.0 . . ? C126 C127 H127 120.0 . . ? C128 C127 H127 120.0 . . ? C127 C128 C129 120.0 . . ? C127 C128 H128 120.0 . . ? C129 C128 H128 120.0 . . ? C130 C129 C128 120.0 . . ? C130 C129 H129 120.0 . . ? C128 C129 H129 120.0 . . ? C129 C130 C125 120.0 . . ? C129 C130 H130 120.0 . . ? C125 C130 H130 120.0 . . ? C132 C131 C136 120.0 . . ? C132 C131 P7 119.2(8) . . ? C136 C131 P7 120.7(8) . . ? C133 C132 C131 120.0 . . ? C133 C132 H132 120.0 . . ? C131 C132 H132 120.0 . . ? C132 C133 C134 120.0 . . ? C132 C133 H133 120.0 . . ? C134 C133 H133 120.0 . . ? C135 C134 C133 120.0 . . ? C135 C134 H134 120.0 . . ? C133 C134 H134 120.0 . . ? C134 C135 C136 120.0 . . ? C134 C135 H135 120.0 . . ? C136 C135 H135 120.0 . . ? C135 C136 C131 120.0 . . ? C135 C136 H136 120.0 . . ? C131 C136 H136 120.0 . . ? C138 C137 C142 120.0 . . ? C138 C137 P8 120.5(9) . . ? C142 C137 P8 119.3(9) . . ? C137 C138 C139 120.0 . . ? C137 C138 H138 120.0 . . ? C139 C138 H138 120.0 . . ? C138 C139 C140 120.0 . . ? C138 C139 H139 120.0 . . ? C140 C139 H139 120.0 . . ? C141 C140 C139 120.0 . . ? C141 C140 H140 120.0 . . ? C139 C140 H140 120.0 . . ? C140 C141 C142 120.0 . . ? C140 C141 H141 120.0 . . ? C142 C141 H141 120.0 . . ? C141 C142 C137 120.0 . . ? C141 C142 H142 120.0 . . ? C137 C142 H142 120.0 . . ? C144 C143 C148 120.0 . . ? C144 C143 P8 118.4(8) . . ? C148 C143 P8 121.4(8) . . ? C145 C144 C143 120.0 . . ? C145 C144 H144 120.0 . . ? C143 C144 H144 120.0 . . ? C144 C145 C146 120.0 . . ? C144 C145 H145 120.0 . . ? C146 C145 H145 120.0 . . ? C147 C146 C145 120.0 . . ? C147 C146 H146 120.0 . . ? C145 C146 H146 120.0 . . ? C146 C147 C148 120.0 . . ? C146 C147 H147 120.0 . . ? C148 C147 H147 120.0 . . ? C147 C148 C143 120.0 . . ? C147 C148 H148 120.0 . . ? C143 C148 H148 120.0 . . ? C150 C149 C120 112.7(8) . . ? C149 C150 C151 114.6 . . ? C152 C151 C150 112.9 . . ? C153 C152 C151 153.5 . . ? C154 C153 C152 159.4 . . ? C154 C153 C155 23.7 . . ? C152 C153 C155 163.1 . . ? C153 C154 C155 133.8 . . ? C154 C155 C156 137.4 . . ? C154 C155 C153 22.5 . . ? C156 C155 C153 143.9 . . ? O20 N7 O21 123(3) . . ? O20 N7 O19 120(3) . . ? O21 N7 O19 117(3) . . ? O22 N8 O24 132(6) . . ? O22 N8 O23 107(5) . . ? O24 N8 O23 121(5) . . ? O26 N9 O27 147.5 . . ? O26 N9 O25 107.7 . . ? O27 N9 O25 91.1 . . ? N9 O25 O27 39.3 . . ? N9 O27 O25 49.6 . . ? O28 N10 O30 133.9 . . ? O28 N10 O29 122.0 . . ? O30 N10 O29 103.0 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 Nd1 O1 N1 157.9(14) . . . . ? O4 Nd1 O1 N1 -122.6(14) . . . . ? O3 Nd1 O1 N1 -41.2(13) . . . . ? O5 Nd1 O1 N1 -118.1(14) . . . . ? O2 Nd1 O1 N1 57.0(14) . . . . ? O7 Nd1 O1 N1 100.1(14) . . . . ? O8 Nd1 O1 N1 24.5(16) . . . . ? N3 Nd1 O1 N1 61.6(16) . . . . ? C6 P1 O2 Nd1 -9.9(19) . . . . ? C14 P1 O2 Nd1 -126.4(15) . . . . ? C8 P1 O2 Nd1 111.3(15) . . . . ? O6 Nd1 O2 P1 -56.2(16) . . . . ? O4 Nd1 O2 P1 21(2) . . . . ? O3 Nd1 O2 P1 95.1(16) . . . . ? O5 Nd1 O2 P1 -164.2(13) . . . . ? O1 Nd1 O2 P1 20.4(15) . . . . ? O7 Nd1 O2 P1 -129.7(17) . . . . ? O8 Nd1 O2 P1 177.1(17) . . . . ? N3 Nd1 O2 P1 -156.6(17) . . . . ? C26 P2 O3 Nd1 153.3(9) . . . . ? C20 P2 O3 Nd1 -85.2(11) . . . . ? C7 P2 O3 Nd1 36.1(13) . . . . ? O6 Nd1 O3 P2 -7.6(16) . . . . ? O4 Nd1 O3 P2 27.5(10) . . . . ? O5 Nd1 O3 P2 99.3(10) . . . . ? O2 Nd1 O3 P2 -117.4(10) . . . . ? O1 Nd1 O3 P2 -47.1(10) . . . . ? O7 Nd1 O3 P2 170.9(8) . . . . ? O8 Nd1 O3 P2 172.4(11) . . . . ? N3 Nd1 O3 P2 173.1(10) . . . . ? O6 Nd1 O4 N2 -35.5(14) . . . . ? O3 Nd1 O4 N2 161.9(15) . . . . ? O5 Nd1 O4 N2 64.2(15) . . . . ? O2 Nd1 O4 N2 -119.1(14) . . . . ? O1 Nd1 O4 N2 -118.5(15) . . . . ? O7 Nd1 O4 N2 19.1(17) . . . . ? O8 Nd1 O4 N2 97.9(16) . . . . ? N3 Nd1 O4 N2 56.9(18) . . . . ? C53 P3 O5 Nd1 -118.6(15) . . . . ? C45 P3 O5 Nd1 2.4(19) . . . . ? C47 P3 O5 Nd1 117.9(15) . . . . ? O6 Nd1 O5 P3 84.7(16) . . . . ? O4 Nd1 O5 P3 10.0(15) . . . . ? O3 Nd1 O5 P3 -66.2(16) . . . . ? O2 Nd1 O5 P3 -166.8(13) . . . . ? O1 Nd1 O5 P3 6(2) . . . . ? O7 Nd1 O5 P3 158.7(17) . . . . ? O8 Nd1 O5 P3 -148.4(17) . . . . ? N3 Nd1 O5 P3 -174.2(17) . . . . ? C65 P4 O6 Nd1 -90.6(11) . . . . ? C59 P4 O6 Nd1 148.3(10) . . . . ? C46 P4 O6 Nd1 30.3(14) . . . . ? O4 Nd1 O6 P4 -46.2(10) . . . . ? O3 Nd1 O6 P4 -10.9(16) . . . . ? O5 Nd1 O6 P4 -117.4(11) . . . . ? O2 Nd1 O6 P4 98.0(11) . . . . ? O1 Nd1 O6 P4 28.1(10) . . . . ? O7 Nd1 O6 P4 170.2(11) . . . . ? O8 Nd1 O6 P4 169.1(9) . . . . ? N3 Nd1 O6 P4 168.5(10) . . . . ? O6 Nd1 O7 N3 -176.0(10) . . . . ? O4 Nd1 O7 N3 129.1(10) . . . . ? O3 Nd1 O7 N3 4.8(12) . . . . ? O5 Nd1 O7 N3 84.4(10) . . . . ? O2 Nd1 O7 N3 -74.7(10) . . . . ? O1 Nd1 O7 N3 -117.0(10) . . . . ? O8 Nd1 O7 N3 2.8(9) . . . . ? O6 Nd1 O8 N3 -1.4(13) . . . . ? O4 Nd1 O8 N3 -119.3(11) . . . . ? O3 Nd1 O8 N3 178.5(11) . . . . ? O5 Nd1 O8 N3 -85.6(11) . . . . ? O2 Nd1 O8 N3 82.6(11) . . . . ? O1 Nd1 O8 N3 115.4(10) . . . . ? O7 Nd1 O8 N3 -2.9(10) . . . . ? Nd1 O1 N1 C5 88.2(17) . . . . ? Nd1 O1 N1 C1 -98.0(16) . . . . ? Nd1 O4 N2 C44 82(2) . . . . ? Nd1 O4 N2 C40 -99.2(17) . . . . ? Nd1 O8 N3 O9 -170.8(17) . . . . ? Nd1 O8 N3 O7 5.0(16) . . . . ? Nd1 O7 N3 O8 -5.0(17) . . . . ? Nd1 O7 N3 O9 171.0(16) . . . . ? O6 Nd1 N3 O8 178.8(10) . . . . ? O4 Nd1 N3 O8 94.2(12) . . . . ? O3 Nd1 N3 O8 -1.5(11) . . . . ? O5 Nd1 N3 O8 86.9(11) . . . . ? O2 Nd1 N3 O8 -88.3(11) . . . . ? O1 Nd1 N3 O8 -92.9(12) . . . . ? O7 Nd1 N3 O8 174.9(17) . . . . ? O6 Nd1 N3 O9 -70(11) . . . . ? O4 Nd1 N3 O9 -154(10) . . . . ? O3 Nd1 N3 O9 110(11) . . . . ? O5 Nd1 N3 O9 -162(11) . . . . ? O2 Nd1 N3 O9 23(11) . . . . ? O1 Nd1 N3 O9 19(11) . . . . ? O7 Nd1 N3 O9 -74(11) . . . . ? O8 Nd1 N3 O9 111(11) . . . . ? O6 Nd1 N3 O7 4.0(10) . . . . ? O4 Nd1 N3 O7 -80.7(13) . . . . ? O3 Nd1 N3 O7 -176.4(9) . . . . ? O5 Nd1 N3 O7 -87.9(10) . . . . ? O2 Nd1 N3 O7 96.9(10) . . . . ? O1 Nd1 N3 O7 92.3(10) . . . . ? O8 Nd1 N3 O7 -174.9(17) . . . . ? O1 N1 C1 C2 -175.0(15) . . . . ? C5 N1 C1 C2 -1(2) . . . . ? O1 N1 C1 C6 7(2) . . . . ? C5 N1 C1 C6 -179.5(15) . . . . ? N1 C1 C2 C3 1(3) . . . . ? C6 C1 C2 C3 179.4(18) . . . . ? C1 C2 C3 C4 -3(3) . . . . ? C1 C2 C3 C32 -179.4(15) . . . . ? C2 C3 C4 C5 4(3) . . . . ? C32 C3 C4 C5 -179.4(15) . . . . ? O1 N1 C5 C4 176.2(14) . . . . ? C1 N1 C5 C4 2(2) . . . . ? O1 N1 C5 C7 -7(2) . . . . ? C1 N1 C5 C7 179.0(15) . . . . ? C3 C4 C5 N1 -4(3) . . . . ? C3 C4 C5 C7 179.7(18) . . . . ? N1 C1 C6 P1 80.2(17) . . . . ? C2 C1 C6 P1 -98.0(19) . . . . ? O2 P1 C6 C1 -67.8(15) . . . . ? C14 P1 C6 C1 50.4(14) . . . . ? C8 P1 C6 C1 169.4(12) . . . . ? N1 C5 C7 P2 -82.6(17) . . . . ? C4 C5 C7 P2 93.9(18) . . . . ? O3 P2 C7 C5 58.3(15) . . . . ? C26 P2 C7 C5 -61.6(15) . . . . ? C20 P2 C7 C5 -176.8(12) . . . . ? O2 P1 C8 C9 19.7(10) . . . . ? C6 P1 C8 C9 142.8(9) . . . . ? C14 P1 C8 C9 -101.3(9) . . . . ? O2 P1 C8 C13 -159.3(9) . . . . ? C6 P1 C8 C13 -36.3(11) . . . . ? C14 P1 C8 C13 79.6(10) . . . . ? C13 C8 C9 C10 0.0 . . . . ? P1 C8 C9 C10 -179.1(10) . . . . ? C8 C9 C10 C11 0.0 . . . . ? C9 C10 C11 C12 0.0 . . . . ? C10 C11 C12 C13 0.0 . . . . ? C11 C12 C13 C8 0.0 . . . . ? C9 C8 C13 C12 0.0 . . . . ? P1 C8 C13 C12 179.0(10) . . . . ? O2 P1 C14 C15 23.2(11) . . . . ? C6 P1 C14 C15 -96.9(10) . . . . ? C8 P1 C14 C15 145.7(8) . . . . ? O2 P1 C14 C19 -158.4(9) . . . . ? C6 P1 C14 C19 81.5(10) . . . . ? C8 P1 C14 C19 -35.9(10) . . . . ? C19 C14 C15 C16 0.0 . . . . ? P1 C14 C15 C16 178.4(10) . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 C19 0.0 . . . . ? C17 C18 C19 C14 0.0 . . . . ? C15 C14 C19 C18 0.0 . . . . ? P1 C14 C19 C18 -178.3(11) . . . . ? O3 P2 C20 C21 -57.8(10) . . . . ? C26 P2 C20 C21 64.8(9) . . . . ? C7 P2 C20 C21 178.4(9) . . . . ? O3 P2 C20 C25 117.0(9) . . . . ? C26 P2 C20 C25 -120.3(9) . . . . ? C7 P2 C20 C25 -6.8(11) . . . . ? C25 C20 C21 C22 0.0 . . . . ? P2 C20 C21 C22 175.0(10) . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C25 0.0 . . . . ? C23 C24 C25 C20 0.0 . . . . ? C21 C20 C25 C24 0.0 . . . . ? P2 C20 C25 C24 -174.8(11) . . . . ? O3 P2 C26 C27 -5.4(11) . . . . ? C20 P2 C26 C27 -130.0(9) . . . . ? C7 P2 C26 C27 115.5(10) . . . . ? O3 P2 C26 C31 178.8(8) . . . . ? C20 P2 C26 C31 54.1(10) . . . . ? C7 P2 C26 C31 -60.4(10) . . . . ? C31 C26 C27 C28 0.0 . . . . ? P2 C26 C27 C28 -175.9(11) . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C30 0.0 . . . . ? C28 C29 C30 C31 0.0 . . . . ? C29 C30 C31 C26 0.0 . . . . ? C27 C26 C31 C30 0.0 . . . . ? P2 C26 C31 C30 175.9(11) . . . . ? C4 C3 C32 C33 -95.7(19) . . . . ? C2 C3 C32 C33 80.9(19) . . . . ? C3 C32 C33 C34 -178.5(9) . . . . ? C32 C33 C34 C35 162.6 . . . . ? C33 C34 C35 C36 -174.8 . . . . ? C34 C35 C36 C37 -168.6 . . . . ? C35 C36 C37 C38 177.7 . . . . ? C36 C37 C38 C39 176.8 . . . . ? C44 N2 C40 C41 4(3) . . . . ? O4 N2 C40 C41 -174.7(16) . . . . ? C44 N2 C40 C45 -176.5(17) . . . . ? O4 N2 C40 C45 5(2) . . . . ? N2 C40 C41 C42 0(3) . . . . ? C45 C40 C41 C42 -179(2) . . . . ? C40 C41 C42 C43 -2(4) . . . . ? C40 C41 C42 C71 174.8(18) . . . . ? C41 C42 C43 C44 0(3) . . . . ? C71 C42 C43 C44 -176.2(18) . . . . ? O4 N2 C44 C43 173.4(15) . . . . ? C40 N2 C44 C43 -5(3) . . . . ? O4 N2 C44 C46 -5(3) . . . . ? C40 N2 C44 C46 176.1(17) . . . . ? C42 C43 C44 N2 3(3) . . . . ? C42 C43 C44 C46 -178(2) . . . . ? C41 C40 C45 P3 -102(2) . . . . ? N2 C40 C45 P3 78.4(18) . . . . ? O5 P3 C45 C40 -71.9(15) . . . . ? C53 P3 C45 C40 49.7(15) . . . . ? C47 P3 C45 C40 167.5(13) . . . . ? N2 C44 C46 P4 -82(2) . . . . ? C43 C44 C46 P4 100(2) . . . . ? O6 P4 C46 C44 63.0(15) . . . . ? C65 P4 C46 C44 -172.9(13) . . . . ? C59 P4 C46 C44 -56.3(15) . . . . ? O5 P3 C47 C48 -165.4(9) . . . . ? C53 P3 C47 C48 71.8(11) . . . . ? C45 P3 C47 C48 -44.6(11) . . . . ? O5 P3 C47 C52 15.6(11) . . . . ? C53 P3 C47 C52 -107.2(9) . . . . ? C45 P3 C47 C52 136.4(9) . . . . ? C52 C47 C48 C49 0.0 . . . . ? P3 C47 C48 C49 -179.0(11) . . . . ? C47 C48 C49 C50 0.0 . . . . ? C48 C49 C50 C51 0.0 . . . . ? C49 C50 C51 C52 0.0 . . . . ? C50 C51 C52 C47 0.0 . . . . ? C48 C47 C52 C51 0.0 . . . . ? P3 C47 C52 C51 179.1(11) . . . . ? O5 P3 C53 C54 172.6(8) . . . . ? C45 P3 C53 C54 49.6(11) . . . . ? C47 P3 C53 C54 -63.3(10) . . . . ? O5 P3 C53 C58 -0.2(10) . . . . ? C45 P3 C53 C58 -123.2(9) . . . . ? C47 P3 C53 C58 123.9(9) . . . . ? C58 C53 C54 C55 0.0 . . . . ? P3 C53 C54 C55 -172.7(11) . . . . ? C53 C54 C55 C56 0.0 . . . . ? C54 C55 C56 C57 0.0 . . . . ? C55 C56 C57 C58 0.0 . . . . ? C56 C57 C58 C53 0.0 . . . . ? C54 C53 C58 C57 0.0 . . . . ? P3 C53 C58 C57 172.9(10) . . . . ? O6 P4 C59 C60 -29.2(11) . . . . ? C65 P4 C59 C60 -152.7(9) . . . . ? C46 P4 C59 C60 91.9(11) . . . . ? O6 P4 C59 C64 155.2(9) . . . . ? C65 P4 C59 C64 31.7(11) . . . . ? C46 P4 C59 C64 -83.7(11) . . . . ? C64 C59 C60 C61 0.0 . . . . ? P4 C59 C60 C61 -175.6(11) . . . . ? C59 C60 C61 C62 0.0 . . . . ? C60 C61 C62 C63 0.0 . . . . ? C61 C62 C63 C64 0.0 . . . . ? C62 C63 C64 C59 0.0 . . . . ? C60 C59 C64 C63 0.0 . . . . ? P4 C59 C64 C63 175.5(11) . . . . ? O6 P4 C65 C66 -39.8(10) . . . . ? C59 P4 C65 C66 81.4(9) . . . . ? C46 P4 C65 C66 -163.4(9) . . . . ? O6 P4 C65 C70 141.3(8) . . . . ? C59 P4 C65 C70 -97.5(10) . . . . ? C46 P4 C65 C70 17.8(11) . . . . ? C70 C65 C66 C67 0.0 . . . . ? P4 C65 C66 C67 -178.9(10) . . . . ? C65 C66 C67 C68 0.0 . . . . ? C66 C67 C68 C69 0.0 . . . . ? C67 C68 C69 C70 0.0 . . . . ? C68 C69 C70 C65 0.0 . . . . ? C66 C65 C70 C69 0.0 . . . . ? P4 C65 C70 C69 178.9(11) . . . . ? C41 C42 C71 C72 96(2) . . . . ? C43 C42 C71 C72 -87(2) . . . . ? C42 C71 C72 C73 -170.4(11) . . . . ? C71 C72 C73 C74 75.6 . . . . ? C71 C72 C73 C74' -170.2 . . . . ? C74' C73 C74 C75 -26.6 . . . . ? C72 C73 C74 C75 91.5 . . . . ? C73 C74 C75 C76 -126.5 . . . . ? C74 C75 C76 C77 123.0 . . . . ? C75 C76 C77 C78 32.0 . . . . ? C74 C73 C74' C75' 167.8 . . . . ? C72 C73 C74' C75' 51.0 . . . . ? C73 C74' C75' C76' -173.7 . . . . ? C73 C74' C75' C78' -173.7 . . . 2_545 ? C74' C75' C76' C78' 87.7 . . . 2_545 ? C78' C75' C76' C77' -25.3 2_545 . . 2_545 ? C74' C75' C76' C77' 62.4 . . . 2_545 ? C78' C75' C76' C77' 63.4 2_545 . . . ? C74' C75' C76' C77' 151.1 . . . . ? C78' C75' C76' C78' 43.1 2_545 . . . ? C74' C75' C76' C78' 130.8 . . . . ? C78' C75' C76' C76' 43.1 2_545 . . 2_545 ? C74' C75' C76' C76' 130.8 . . . 2_545 ? C78' C76' C77' C77' 1.0 2_545 . . 2_545 ? C75' C76' C77' C77' -153.9 . . . 2_545 ? C78' C76' C77' C77' 0.0 . . . 2_545 ? C76' C76' C77' C77' 0.0 2_545 . . 2_545 ? C78' C76' C77' C78' 1.0 2_545 . . . ? C77' C76' C77' C78' 0.0 2_545 . . . ? C75' C76' C77' C78' -153.9 . . . . ? C76' C76' C77' C78' 0.0 2_545 . . . ? C78' C76' C77' C76' 1.0 2_545 . . 2_545 ? C77' C76' C77' C76' 0.0 2_545 . . 2_545 ? C75' C76' C77' C76' -153.9 . . . 2_545 ? C78' C76' C77' C76' 0.0 . . . 2_545 ? C77' C76' C77' C78' -1.0 2_545 . . 2_545 ? C75' C76' C77' C78' -154.9 . . . 2_545 ? C78' C76' C77' C78' -1.0 . . . 2_545 ? C76' C76' C77' C78' -1.0 2_545 . . 2_545 ? C77' C77' C78' C76' 174.0 2_545 . . 2_545 ? C78' C77' C78' C76' 174.0 2_545 . . 2_545 ? C76' C77' C78' C76' 174.0 . . . 2_545 ? C76' C77' C78' C77' -174.0 2_545 . . 2_545 ? C78' C77' C78' C77' 0.0 2_545 . . 2_545 ? C76' C77' C78' C77' 0.0 . . . 2_545 ? C77' C77' C78' C75' -110.7 2_545 . . 2_545 ? C76' C77' C78' C75' 75.3 2_545 . . 2_545 ? C78' C77' C78' C75' -110.7 2_545 . . 2_545 ? C76' C77' C78' C75' -110.7 . . . 2_545 ? C77' C77' C78' C78' 0.0 2_545 . . 2_545 ? C76' C77' C78' C78' -174.0 2_545 . . 2_545 ? C76' C77' C78' C78' 0.0 . . . 2_545 ? C77' C77' C78' C76' 0.0 2_545 . . . ? C76' C77' C78' C76' -174.0 2_545 . . . ? C78' C77' C78' C76' 0.0 2_545 . . . ? C78' C76' C78' C76' 0.0 2_545 . . 2_545 ? C77' C76' C78' C76' 173.4 2_545 . . 2_545 ? C77' C76' C78' C76' -6.6 . . . 2_545 ? C75' C76' C78' C76' 37.9 . . . 2_545 ? C78' C76' C78' C77' -177.9 2_545 . . . ? C77' C76' C78' C77' 180.0 2_545 . . . ? C75' C76' C78' C77' 44.5 . . . . ? C76' C76' C78' C77' 6.6 2_545 . . . ? C78' C76' C78' C77' 2.1 2_545 . . 2_545 ? C77' C76' C78' C77' 180.0 . . . 2_545 ? C75' C76' C78' C77' -135.5 . . . 2_545 ? C76' C76' C78' C77' -173.4 2_545 . . 2_545 ? C78' C76' C78' C75' -42.4 2_545 . . 2_545 ? C77' C76' C78' C75' -44.5 2_545 . . 2_545 ? C77' C76' C78' C75' 135.5 . . . 2_545 ? C75' C76' C78' C75' 180.0 . . . 2_545 ? C76' C76' C78' C75' 142.1 2_545 . . 2_545 ? C77' C76' C78' C78' -2.1 2_545 . . 2_545 ? C77' C76' C78' C78' 177.9 . . . 2_545 ? C75' C76' C78' C78' -137.6 . . . 2_545 ? C76' C76' C78' C78' 0.0 2_545 . . 2_545 ? O15 Nd2 O10 N4 -164.6(16) . . . . ? O12 Nd2 O10 N4 32.6(16) . . . . ? O11 Nd2 O10 N4 -70.2(16) . . . . ? O14 Nd2 O10 N4 103.4(16) . . . . ? O13 Nd2 O10 N4 116.9(16) . . . . ? O16 Nd2 O10 N4 -108.4(16) . . . . ? O17 Nd2 O10 N4 -34.2(19) . . . . ? N6 Nd2 O10 N4 -71.2(18) . . . . ? C86 P5 O11 Nd2 109.9(14) . . . . ? C92 P5 O11 Nd2 -126.6(14) . . . . ? C84 P5 O11 Nd2 -10.8(18) . . . . ? O15 Nd2 O11 P5 78.2(15) . . . . ? O12 Nd2 O11 P5 -74.4(15) . . . . ? O10 Nd2 O11 P5 -1.1(14) . . . . ? O14 Nd2 O11 P5 -175.0(12) . . . . ? O13 Nd2 O11 P5 10.5(19) . . . . ? O16 Nd2 O11 P5 152.4(16) . . . . ? O17 Nd2 O11 P5 -155.0(16) . . . . ? N6 Nd2 O11 P5 178.2(16) . . . . ? C98 P6 O12 Nd2 -142.4(9) . . . . ? C104 P6 O12 Nd2 95.6(11) . . . . ? C85 P6 O12 Nd2 -23.9(13) . . . . ? O15 Nd2 O12 P6 6.8(17) . . . . ? O11 Nd2 O12 P6 113.6(11) . . . . ? O10 Nd2 O12 P6 44.1(11) . . . . ? O14 Nd2 O12 P6 -103.2(11) . . . . ? O13 Nd2 O12 P6 -30.5(10) . . . . ? O16 Nd2 O12 P6 -172.6(9) . . . . ? O17 Nd2 O12 P6 -176.8(11) . . . . ? N6 Nd2 O12 P6 -176.7(10) . . . . ? O15 Nd2 O13 N5 42.4(12) . . . . ? O12 Nd2 O13 N5 -155.0(13) . . . . ? O11 Nd2 O13 N5 114.6(13) . . . . ? O10 Nd2 O13 N5 126.1(13) . . . . ? O14 Nd2 O13 N5 -61.9(13) . . . . ? O16 Nd2 O13 N5 -12.2(15) . . . . ? O17 Nd2 O13 N5 -88.6(14) . . . . ? N6 Nd2 O13 N5 -44.6(17) . . . . ? C123 P7 O14 Nd2 -10.6(18) . . . . ? C125 P7 O14 Nd2 -130.1(14) . . . . ? C131 P7 O14 Nd2 107.2(15) . . . . ? O15 Nd2 O14 P7 -73.8(15) . . . . ? O12 Nd2 O14 P7 79.0(15) . . . . ? O11 Nd2 O14 P7 -178.0(12) . . . . ? O10 Nd2 O14 P7 12(2) . . . . ? O13 Nd2 O14 P7 -1.4(14) . . . . ? O16 Nd2 O14 P7 -145.8(16) . . . . ? O17 Nd2 O14 P7 162.3(16) . . . . ? N6 Nd2 O14 P7 -171.4(16) . . . . ? C124 P8 O15 Nd2 -34.7(13) . . . . ? C137 P8 O15 Nd2 -153.3(9) . . . . ? C143 P8 O15 Nd2 86.2(11) . . . . ? O12 Nd2 O15 P8 9.3(16) . . . . ? O11 Nd2 O15 P8 -99.1(11) . . . . ? O10 Nd2 O15 P8 -27.5(10) . . . . ? O14 Nd2 O15 P8 117.1(11) . . . . ? O13 Nd2 O15 P8 47.3(10) . . . . ? O16 Nd2 O15 P8 -171.2(11) . . . . ? O17 Nd2 O15 P8 -166.3(9) . . . . ? N6 Nd2 O15 P8 -167.3(10) . . . . ? O15 Nd2 O16 N6 170.9(12) . . . . ? O12 Nd2 O16 N6 -9.4(13) . . . . ? O11 Nd2 O16 N6 75.1(11) . . . . ? O10 Nd2 O16 N6 113.1(12) . . . . ? O14 Nd2 O16 N6 -85.1(11) . . . . ? O13 Nd2 O16 N6 -134.1(11) . . . . ? O17 Nd2 O16 N6 -3.9(10) . . . . ? O15 Nd2 O17 N6 -2.4(13) . . . . ? O12 Nd2 O17 N6 179.7(11) . . . . ? O11 Nd2 O17 N6 -79.8(11) . . . . ? O10 Nd2 O17 N6 -116.0(11) . . . . ? O14 Nd2 O17 N6 87.6(11) . . . . ? O13 Nd2 O17 N6 114.2(12) . . . . ? O16 Nd2 O17 N6 3.8(10) . . . . ? Nd2 O10 N4 C83 -81(2) . . . . ? Nd2 O10 N4 C79 100.5(17) . . . . ? Nd2 O13 N5 C118 98.0(17) . . . . ? Nd2 O13 N5 C122 -89.2(17) . . . . ? Nd2 O16 N6 O18 -169.8(19) . . . . ? Nd2 O16 N6 O17 6.5(17) . . . . ? Nd2 O17 N6 O18 169.9(19) . . . . ? Nd2 O17 N6 O16 -6.4(17) . . . . ? O15 Nd2 N6 O18 85(12) . . . . ? O12 Nd2 N6 O18 -93(12) . . . . ? O11 Nd2 N6 O18 -2(12) . . . . ? O10 Nd2 N6 O18 -1(13) . . . . ? O14 Nd2 N6 O18 -178(100) . . . . ? O13 Nd2 N6 O18 165(12) . . . . ? O16 Nd2 N6 O18 94(12) . . . . ? O17 Nd2 N6 O18 -93(12) . . . . ? O15 Nd2 N6 O16 -8.9(11) . . . . ? O12 Nd2 N6 O16 172.8(10) . . . . ? O11 Nd2 N6 O16 -96.3(11) . . . . ? O10 Nd2 N6 O16 -95.2(12) . . . . ? O14 Nd2 N6 O16 88.0(11) . . . . ? O13 Nd2 N6 O16 70.9(15) . . . . ? O17 Nd2 N6 O16 173.1(19) . . . . ? O15 Nd2 N6 O17 178.0(11) . . . . ? O12 Nd2 N6 O17 -0.3(12) . . . . ? O11 Nd2 N6 O17 90.7(11) . . . . ? O10 Nd2 N6 O17 91.8(13) . . . . ? O14 Nd2 N6 O17 -85.0(11) . . . . ? O13 Nd2 N6 O17 -102.1(12) . . . . ? O16 Nd2 N6 O17 -173.1(19) . . . . ? O10 N4 C79 C80 173.8(15) . . . . ? C83 N4 C79 C80 -4(3) . . . . ? O10 N4 C79 C84 -3(2) . . . . ? C83 N4 C79 C84 178.8(16) . . . . ? N4 C79 C80 C81 2(3) . . . . ? C84 C79 C80 C81 179.4(18) . . . . ? C79 C80 C81 C82 0(3) . . . . ? C79 C80 C81 C110 -176.9(15) . . . . ? C80 C81 C82 C83 -1(3) . . . . ? C110 C81 C82 C83 176.0(15) . . . . ? O10 N4 C83 C82 -174.7(15) . . . . ? C79 N4 C83 C82 3(3) . . . . ? O10 N4 C83 C85 10(2) . . . . ? C79 N4 C83 C85 -172.5(15) . . . . ? C81 C82 C83 N4 -1(3) . . . . ? C81 C82 C83 C85 174.9(17) . . . . ? C80 C79 C84 P5 110.3(18) . . . . ? N4 C79 C84 P5 -72.8(19) . . . . ? O11 P5 C84 C79 68.0(16) . . . . ? C86 P5 C84 C79 -54.8(15) . . . . ? C92 P5 C84 C79 -172.5(13) . . . . ? N4 C83 C85 P6 80.8(17) . . . . ? C82 C83 C85 P6 -94.8(19) . . . . ? O12 P6 C85 C83 -69.5(14) . . . . ? C98 P6 C85 C83 52.8(14) . . . . ? C104 P6 C85 C83 168.2(12) . . . . ? O11 P5 C86 C87 -165.4(10) . . . . ? C92 P5 C86 C87 71.6(11) . . . . ? C84 P5 C86 C87 -41.1(12) . . . . ? O11 P5 C86 C91 9.4(11) . . . . ? C92 P5 C86 C91 -113.5(9) . . . . ? C84 P5 C86 C91 133.7(9) . . . . ? C91 C86 C87 C88 0.0 . . . . ? P5 C86 C87 C88 174.7(13) . . . . ? C86 C87 C88 C89 0.0 . . . . ? C87 C88 C89 C90 0.0 . . . . ? C88 C89 C90 C91 0.0 . . . . ? C89 C90 C91 C86 0.0 . . . . ? C87 C86 C91 C90 0.0 . . . . ? P5 C86 C91 C90 -175.0(12) . . . . ? O11 P5 C92 C93 178.9(8) . . . . ? C86 P5 C92 C93 -57.7(10) . . . . ? C84 P5 C92 C93 57.1(10) . . . . ? O11 P5 C92 C97 3.7(10) . . . . ? C86 P5 C92 C97 127.1(9) . . . . ? C84 P5 C92 C97 -118.0(9) . . . . ? C97 C92 C93 C94 0.0 . . . . ? P5 C92 C93 C94 -175.0(10) . . . . ? C92 C93 C94 C95 0.0 . . . . ? C93 C94 C95 C96 0.0 . . . . ? C94 C95 C96 C97 0.0 . . . . ? C95 C96 C97 C92 0.0 . . . . ? C93 C92 C97 C96 0.0 . . . . ? P5 C92 C97 C96 175.2(10) . . . . ? O12 P6 C98 C99 24.1(10) . . . . ? C104 P6 C98 C99 148.0(8) . . . . ? C85 P6 C98 C99 -97.3(10) . . . . ? O12 P6 C98 C103 -159.5(8) . . . . ? C104 P6 C98 C103 -35.6(10) . . . . ? C85 P6 C98 C103 79.0(10) . . . . ? C103 C98 C99 C100 0.0 . . . . ? P6 C98 C99 C100 176.4(10) . . . . ? C98 C99 C100 C101 0.0 . . . . ? C99 C100 C101 C102 0.0 . . . . ? C100 C101 C102 C103 0.0 . . . . ? C101 C102 C103 C98 0.0 . . . . ? C99 C98 C103 C102 0.0 . . . . ? P6 C98 C103 C102 -176.3(11) . . . . ? O12 P6 C104 C105 36.4(9) . . . . ? C98 P6 C104 C105 -87.9(9) . . . . ? C85 P6 C104 C105 158.3(9) . . . . ? O12 P6 C104 C109 -143.1(8) . . . . ? C98 P6 C104 C109 92.6(9) . . . . ? C85 P6 C104 C109 -21.2(11) . . . . ? C109 C104 C105 C106 0.0 . . . . ? P6 C104 C105 C106 -179.6(10) . . . . ? C104 C105 C106 C107 0.0 . . . . ? C105 C106 C107 C108 0.0 . . . . ? C106 C107 C108 C109 0.0 . . . . ? C107 C108 C109 C104 0.0 . . . . ? C105 C104 C109 C108 0.0 . . . . ? P6 C104 C109 C108 179.5(10) . . . . ? C80 C81 C110 C11' -120.5(17) . . . . ? C82 C81 C110 C11' 62.6(18) . . . . ? C80 C81 C110 C111 110.0(18) . . . . ? C82 C81 C110 C111 -67.0(18) . . . . ? C11' C110 C111 C112 53.9 . . . . ? C81 C110 C111 C112 -175.2(9) . . . . ? C110 C111 C112 C113 163.7 . . . . ? C111 C112 C113 C114 64.2 . . . . ? C112 C113 C114 C115 -163.8 . . . . ? C113 C114 C115 C116 176.9 . . . . ? C114 C115 C116 C117 -163.3 . . . . ? C111 C110 C11' C12' -42.2 . . . . ? C81 C110 C11' C12' -169.7(10) . . . . ? C110 C11' C12' C13' -177.6 . . . . ? C11' C12' C13' C14' 171.7 . . . . ? C12' C13' C14' C15' -60.5 . . . . ? C13' C14' C15' C16' -172.8 . . . . ? C14' C15' C16' C17' 171.4 . . . . ? C122 N5 C118 C119 3(3) . . . . ? O13 N5 C118 C119 175.4(15) . . . . ? C122 N5 C118 C123 177.9(17) . . . . ? O13 N5 C118 C123 -10(3) . . . . ? N5 C118 C119 C120 1(3) . . . . ? C123 C118 C119 C120 -173.9(19) . . . . ? C118 C119 C120 C121 -3(3) . . . . ? C118 C119 C120 C149 173.3(16) . . . . ? C119 C120 C121 C122 1(3) . . . . ? C149 C120 C121 C122 -175.0(16) . . . . ? C118 N5 C122 C121 -5(3) . . . . ? O13 N5 C122 C121 -177.4(16) . . . . ? C118 N5 C122 C124 -179.0(17) . . . . ? O13 N5 C122 C124 8(2) . . . . ? C120 C121 C122 N5 3(3) . . . . ? C120 C121 C122 C124 176.7(19) . . . . ? N5 C118 C123 P7 -75(2) . . . . ? C119 C118 C123 P7 99.9(19) . . . . ? O14 P7 C123 C118 69.8(15) . . . . ? C125 P7 C123 C118 -168.6(12) . . . . ? C131 P7 C123 C118 -48.7(14) . . . . ? N5 C122 C124 P8 83.9(18) . . . . ? C121 C122 C124 P8 -90(2) . . . . ? O15 P8 C124 C122 -62.0(16) . . . . ? C137 P8 C124 C122 56.7(15) . . . . ? C143 P8 C124 C122 174.9(13) . . . . ? O14 P7 C125 C126 166.4(9) . . . . ? C123 P7 C125 C126 43.3(11) . . . . ? C131 P7 C125 C126 -73.3(10) . . . . ? O14 P7 C125 C130 -16.8(10) . . . . ? C123 P7 C125 C130 -139.9(9) . . . . ? C131 P7 C125 C130 103.4(9) . . . . ? C130 C125 C126 C127 0.0 . . . . ? P7 C125 C126 C127 176.7(11) . . . . ? C125 C126 C127 C128 0.0 . . . . ? C126 C127 C128 C129 0.0 . . . . ? C127 C128 C129 C130 0.0 . . . . ? C128 C129 C130 C125 0.0 . . . . ? C126 C125 C130 C129 0.0 . . . . ? P7 C125 C130 C129 -176.9(10) . . . . ? O14 P7 C131 C132 -1.6(10) . . . . ? C123 P7 C131 C132 120.1(9) . . . . ? C125 P7 C131 C132 -123.4(8) . . . . ? O14 P7 C131 C136 -177.6(8) . . . . ? C123 P7 C131 C136 -55.9(10) . . . . ? C125 P7 C131 C136 60.6(9) . . . . ? C136 C131 C132 C133 0.0 . . . . ? P7 C131 C132 C133 -176.0(9) . . . . ? C131 C132 C133 C134 0.0 . . . . ? C132 C133 C134 C135 0.0 . . . . ? C133 C134 C135 C136 0.0 . . . . ? C134 C135 C136 C131 0.0 . . . . ? C132 C131 C136 C135 0.0 . . . . ? P7 C131 C136 C135 175.9(10) . . . . ? O15 P8 C137 C138 -175.0(9) . . . . ? C124 P8 C137 C138 65.4(10) . . . . ? C143 P8 C137 C138 -52.5(10) . . . . ? O15 P8 C137 C142 9.8(11) . . . . ? C124 P8 C137 C142 -109.8(10) . . . . ? C143 P8 C137 C142 132.3(9) . . . . ? C142 C137 C138 C139 0.0 . . . . ? P8 C137 C138 C139 -175.2(11) . . . . ? C137 C138 C139 C140 0.0 . . . . ? C138 C139 C140 C141 0.0 . . . . ? C139 C140 C141 C142 0.0 . . . . ? C140 C141 C142 C137 0.0 . . . . ? C138 C137 C142 C141 0.0 . . . . ? P8 C137 C142 C141 175.2(11) . . . . ? O15 P8 C143 C144 54.3(9) . . . . ? C124 P8 C143 C144 176.0(9) . . . . ? C137 P8 C143 C144 -66.1(9) . . . . ? O15 P8 C143 C148 -119.7(9) . . . . ? C124 P8 C143 C148 2.0(11) . . . . ? C137 P8 C143 C148 119.9(8) . . . . ? C148 C143 C144 C145 0.0 . . . . ? P8 C143 C144 C145 -174.1(9) . . . . ? C143 C144 C145 C146 0.0 . . . . ? C144 C145 C146 C147 0.0 . . . . ? C145 C146 C147 C148 0.0 . . . . ? C146 C147 C148 C143 0.0 . . . . ? C144 C143 C148 C147 0.0 . . . . ? P8 C143 C148 C147 173.9(10) . . . . ? C121 C120 C149 C150 59(2) . . . . ? C119 C120 C149 C150 -116.7(18) . . . . ? C120 C149 C150 C151 -175.9(8) . . . . ? C149 C150 C151 C152 141.5 . . . . ? C150 C151 C152 C153 -84.5 . . . . ? C151 C152 C153 C154 176.7 . . . . ? C151 C152 C153 C155 97.7 . . . . ? C152 C153 C154 C155 -135.0 . . . . ? C153 C154 C155 C156 -119.6 . . . . ? C152 C153 C155 C154 121.0 . . . . ? C154 C153 C155 C156 87.4 . . . . ? C152 C153 C155 C156 -151.6 . . . . ? O26 N9 O25 O27 -153.1 . . . . ? O26 N9 O27 O25 126.5 . . . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 21.50 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 1.270 _refine_diff_density_min -1.502 _refine_diff_density_rms 0.154 data_rtp00a _database_code_CSD 187763 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H33 N O4 P2' _chemical_formula_weight 569.54 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 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' '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)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 8.9770(12) _cell_length_b 15.2491(19) _cell_length_c 21.718(4) _cell_angle_alpha 90.00 _cell_angle_beta 95.673(11) _cell_angle_gamma 90.00 _cell_volume 2958.4(7) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 35 _cell_measurement_theta_min 2.67 _cell_measurement_theta_max 12.52 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.46 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.279 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1200 _exptl_absorpt_coefficient_mu 0.185 _exptl_absorpt_correction_type 'semi-empirical,psi scans' _exptl_absorpt_correction_T_min 0.9521 _exptl_absorpt_correction_T_max 0.9709 _exptl_absorpt_process_details ? _exptl_special_details ; octants h,+-k,+-l for 2-theta range between 3 and 48 degrees collected. ; _diffrn_ambient_temperature 293(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 P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 3 _diffrn_standards_interval_count 97 _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 9804 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_sigmaI/netI 0.0552 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.63 _diffrn_reflns_theta_max 24.00 _reflns_number_total 4654 _reflns_number_gt 3234 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _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. all nonhydrogen atoms anisotropic; all ligand H's fixed in idealized positions using riding model; water H's positioned as found in difference map and allowed to vary; all H's have fixed isotropic U's set to 1.25U[equiv] of parent atom. ; _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^)+(0.0437P)^2^+1.1751P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4654 _refine_ls_number_parameters 367 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0757 _refine_ls_R_factor_gt 0.0464 _refine_ls_wR_factor_ref 0.1169 _refine_ls_wR_factor_gt 0.1040 _refine_ls_goodness_of_fit_ref 1.019 _refine_ls_restrained_S_all 1.019 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group P1 P 0.91526(8) 0.13730(5) 0.14313(3) 0.0353(2) Uani 1 1 d . . . P2 P 0.54504(9) -0.31320(5) 0.11703(4) 0.0402(2) Uani 1 1 d . . . O1 O 0.5529(2) -0.02571(12) 0.14542(9) 0.0438(5) Uani 1 1 d . . . O2 O 1.0757(2) 0.12320(13) 0.16412(9) 0.0490(5) Uani 1 1 d . . . O3 O 0.6300(2) -0.37169(13) 0.16222(10) 0.0558(6) Uani 1 1 d . . . N N 0.6793(2) -0.06611(14) 0.16386(10) 0.0340(5) Uani 1 1 d . . . C1 C 0.8033(3) -0.01897(17) 0.18537(12) 0.0335(6) Uani 1 1 d . . . C2 C 0.9340(3) -0.06249(19) 0.20388(13) 0.0414(7) Uani 1 1 d . . . H2 H 1.0172 -0.0301 0.2193 0.052 Uiso 1 1 calc R . . C3 C 0.9463(3) -0.1523(2) 0.20046(14) 0.0476(8) Uani 1 1 d . . . C4 C 0.8177(3) -0.19776(19) 0.17938(14) 0.0472(8) Uani 1 1 d . . . H4 H 0.8214 -0.2586 0.1773 0.059 Uiso 1 1 calc R . . C5 C 0.6849(3) -0.15614(17) 0.16147(13) 0.0378(7) Uani 1 1 d . . . C6 C 0.7895(3) 0.07867(17) 0.18860(12) 0.0371(7) Uani 1 1 d . . . H6A H 0.8086 0.0968 0.2315 0.046 Uiso 1 1 calc R . . H6B H 0.6874 0.0950 0.1745 0.046 Uiso 1 1 calc R . . C7 C 0.5392(3) -0.20020(18) 0.14139(14) 0.0455(8) Uani 1 1 d . . . H7A H 0.4895 -0.1665 0.1075 0.057 Uiso 1 1 calc R . . H7B H 0.4771 -0.1970 0.1754 0.057 Uiso 1 1 calc R . . C8 C 0.8685(3) 0.10797(17) 0.06324(12) 0.0367(7) Uani 1 1 d . . . C9 C 0.7328(3) 0.0721(2) 0.03975(14) 0.0472(8) Uani 1 1 d . . . H9 H 0.6594 0.0608 0.0661 0.059 Uiso 1 1 calc R . . C10 C 0.7060(4) 0.0530(2) -0.02252(15) 0.0581(9) Uani 1 1 d . . . H10 H 0.6152 0.0283 -0.0380 0.073 Uiso 1 1 calc R . . C11 C 0.8134(5) 0.0704(2) -0.06155(16) 0.0671(10) Uani 1 1 d . . . H11 H 0.7949 0.0581 -0.1035 0.084 Uiso 1 1 calc R . . C12 C 0.9475(5) 0.1059(2) -0.03896(16) 0.0688(10) Uani 1 1 d . . . H12 H 1.0199 0.1178 -0.0656 0.086 Uiso 1 1 calc R . . C13 C 0.9754(4) 0.1240(2) 0.02302(15) 0.0554(8) Uani 1 1 d . . . H13 H 1.0675 0.1473 0.0381 0.069 Uiso 1 1 calc R . . C14 C 0.8633(3) 0.25083(18) 0.15062(12) 0.0372(7) Uani 1 1 d . . . C15 C 0.9610(4) 0.3059(2) 0.18514(14) 0.0492(8) Uani 1 1 d . . . H15 H 1.0517 0.2844 0.2035 0.061 Uiso 1 1 calc R . . C16 C 0.9240(5) 0.3932(2) 0.19246(16) 0.0641(10) Uani 1 1 d . . . H16 H 0.9896 0.4298 0.2162 0.080 Uiso 1 1 calc R . . C17 C 0.7926(5) 0.4259(2) 0.16528(16) 0.0635(10) Uani 1 1 d . . . H17 H 0.7694 0.4848 0.1700 0.079 Uiso 1 1 calc R . . C18 C 0.6948(4) 0.3719(2) 0.13099(17) 0.0657(10) Uani 1 1 d . . . H18 H 0.6046 0.3941 0.1127 0.082 Uiso 1 1 calc R . . C19 C 0.7298(4) 0.2843(2) 0.12350(15) 0.0531(8) Uani 1 1 d . . . H19 H 0.6631 0.2479 0.1001 0.066 Uiso 1 1 calc R . . C20 C 0.3520(3) -0.34430(18) 0.10357(14) 0.0445(7) Uani 1 1 d . . . C21 C 0.2908(4) -0.3934(2) 0.14820(16) 0.0619(10) Uani 1 1 d . . . H21 H 0.3501 -0.4091 0.1841 0.077 Uiso 1 1 calc R . . C22 C 0.1440(5) -0.4194(3) 0.1404(2) 0.0825(12) Uani 1 1 d . . . H22 H 0.1044 -0.4525 0.1709 0.103 Uiso 1 1 calc R . . C23 C 0.0562(5) -0.3968(3) 0.0883(2) 0.0892(14) Uani 1 1 d . . . H23 H -0.0431 -0.4152 0.0829 0.111 Uiso 1 1 calc R . . C24 C 0.1132(5) -0.3472(3) 0.0438(2) 0.0922(14) Uani 1 1 d . . . H24 H 0.0525 -0.3313 0.0084 0.115 Uiso 1 1 calc R . . C25 C 0.2609(4) -0.3207(2) 0.05142(18) 0.0728(11) Uani 1 1 d . . . H25 H 0.2991 -0.2867 0.0211 0.091 Uiso 1 1 calc R . . C26 C 0.6156(3) -0.3150(2) 0.04247(15) 0.0517(8) Uani 1 1 d . . . C27 C 0.6261(4) -0.2430(3) 0.00521(17) 0.0785(12) Uani 1 1 d . . . H27 H 0.5977 -0.1882 0.0187 0.098 Uiso 1 1 calc R . . C28 C 0.6794(6) -0.2516(5) -0.0530(2) 0.117(2) Uani 1 1 d . . . H28 H 0.6864 -0.2030 -0.0784 0.146 Uiso 1 1 calc R . . C29 C 0.7211(6) -0.3332(7) -0.0719(3) 0.137(3) Uani 1 1 d . . . H29 H 0.7573 -0.3397 -0.1103 0.171 Uiso 1 1 calc R . . C30 C 0.7102(6) -0.4044(5) -0.0353(3) 0.128(2) Uani 1 1 d . . . H30 H 0.7386 -0.4591 -0.0489 0.160 Uiso 1 1 calc R . . C31 C 0.6581(4) -0.3965(3) 0.02126(19) 0.0802(12) Uani 1 1 d . . . H31 H 0.6508 -0.4460 0.0459 0.100 Uiso 1 1 calc R . . C32 C 1.0925(4) -0.1996(2) 0.2196(2) 0.0705(11) Uani 1 1 d . . . H32A H 1.1262 -0.2281 0.1836 0.088 Uiso 1 1 calc R . . H32B H 1.1675 -0.1566 0.2341 0.088 Uiso 1 1 calc R . . C33 C 1.0818(5) -0.2651(3) 0.2680(2) 0.0995(15) Uani 1 1 d . . . H33A H 1.1775 -0.2925 0.2776 0.124 Uiso 1 1 calc R . . H33B H 1.0092 -0.3086 0.2538 0.124 Uiso 1 1 calc R . . H33C H 1.0515 -0.2372 0.3044 0.124 Uiso 1 1 calc R . . O4 O 0.3053(3) 0.0062(2) 0.21297(12) 0.0754(8) Uani 1 1 d . . . H4A H 0.392(5) 0.015(3) 0.1926(18) 0.094 Uiso 1 1 d . . . H4B H 0.239(4) 0.049(3) 0.1908(18) 0.094 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 P1 0.0321(4) 0.0336(4) 0.0391(4) -0.0021(3) -0.0028(3) -0.0012(3) P2 0.0428(5) 0.0338(4) 0.0426(4) 0.0015(3) -0.0036(3) -0.0030(4) O1 0.0297(11) 0.0398(11) 0.0606(13) 0.0022(10) -0.0022(9) 0.0069(9) O2 0.0345(11) 0.0509(13) 0.0593(13) 0.0016(10) -0.0073(10) 0.0027(10) O3 0.0612(14) 0.0414(12) 0.0607(14) 0.0083(10) -0.0147(11) 0.0007(11) N 0.0316(13) 0.0356(13) 0.0347(12) 0.0002(10) 0.0030(10) 0.0018(11) C1 0.0360(16) 0.0326(15) 0.0311(14) -0.0024(12) -0.0005(12) -0.0024(13) C2 0.0367(17) 0.0408(17) 0.0445(17) 0.0026(14) -0.0068(13) -0.0024(14) C3 0.0402(18) 0.0416(18) 0.059(2) 0.0045(15) -0.0047(15) 0.0003(14) C4 0.0440(19) 0.0330(16) 0.063(2) 0.0016(15) -0.0054(15) 0.0052(14) C5 0.0396(17) 0.0287(15) 0.0439(17) -0.0012(12) -0.0020(13) -0.0026(13) C6 0.0399(16) 0.0357(16) 0.0354(15) -0.0050(12) 0.0024(13) 0.0005(13) C7 0.0419(18) 0.0371(17) 0.0555(19) -0.0050(14) -0.0048(14) -0.0034(14) C8 0.0418(17) 0.0305(15) 0.0377(16) -0.0014(12) 0.0030(13) 0.0026(13) C9 0.0456(19) 0.0521(19) 0.0431(18) -0.0006(15) 0.0005(14) -0.0020(15) C10 0.064(2) 0.060(2) 0.047(2) -0.0026(17) -0.0101(17) -0.0044(18) C11 0.095(3) 0.064(2) 0.0398(19) -0.0086(17) -0.003(2) 0.011(2) C12 0.082(3) 0.080(3) 0.047(2) -0.0008(19) 0.022(2) 0.001(2) C13 0.052(2) 0.060(2) 0.055(2) -0.0035(17) 0.0070(16) -0.0057(17) C14 0.0414(17) 0.0330(15) 0.0372(16) 0.0001(13) 0.0036(13) -0.0045(13) C15 0.055(2) 0.0428(18) 0.0493(18) -0.0041(15) 0.0011(15) -0.0104(16) C16 0.093(3) 0.043(2) 0.057(2) -0.0123(17) 0.008(2) -0.019(2) C17 0.103(3) 0.0299(17) 0.060(2) 0.0016(16) 0.023(2) 0.001(2) C18 0.071(2) 0.044(2) 0.082(3) 0.0124(19) 0.008(2) 0.0159(19) C19 0.051(2) 0.0428(18) 0.062(2) 0.0006(16) -0.0079(16) 0.0032(15) C20 0.0466(19) 0.0322(16) 0.0538(19) -0.0005(14) 0.0001(15) -0.0036(14) C21 0.070(3) 0.059(2) 0.057(2) 0.0003(17) 0.0057(18) -0.0208(19) C22 0.074(3) 0.086(3) 0.090(3) 0.003(2) 0.022(2) -0.035(2) C23 0.047(2) 0.086(3) 0.134(4) -0.004(3) 0.007(3) -0.026(2) C24 0.059(3) 0.094(3) 0.116(4) 0.025(3) -0.028(2) -0.022(2) C25 0.059(2) 0.078(3) 0.078(3) 0.024(2) -0.013(2) -0.022(2) C26 0.0389(18) 0.067(2) 0.0483(19) 0.0010(17) -0.0012(15) -0.0105(17) C27 0.074(3) 0.104(3) 0.056(2) 0.009(2) -0.002(2) -0.032(2) C28 0.085(4) 0.201(7) 0.061(3) 0.020(4) -0.006(3) -0.067(4) C29 0.067(3) 0.286(11) 0.059(3) -0.027(5) 0.015(3) -0.032(5) C30 0.088(4) 0.214(8) 0.084(4) -0.055(4) 0.012(3) 0.030(4) C31 0.068(3) 0.101(3) 0.071(3) -0.024(2) 0.002(2) 0.015(2) C32 0.049(2) 0.048(2) 0.111(3) 0.016(2) -0.014(2) 0.0080(17) C33 0.077(3) 0.121(4) 0.097(3) 0.021(3) -0.010(3) 0.030(3) O4 0.0572(16) 0.097(2) 0.0723(18) 0.0120(15) 0.0082(13) 0.0171(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 P1 O2 1.483(2) . ? P1 C8 1.801(3) . ? P1 C14 1.804(3) . ? P1 C6 1.808(3) . ? P2 O3 1.481(2) . ? P2 C20 1.793(3) . ? P2 C26 1.796(3) . ? P2 C7 1.805(3) . ? O1 N 1.318(3) . ? N C1 1.368(3) . ? N C5 1.375(3) . ? C1 C2 1.373(4) . ? C1 C6 1.496(4) . ? C2 C3 1.377(4) . ? C2 H2 0.9300 . ? C3 C4 1.385(4) . ? C3 C32 1.518(4) . ? C4 C5 1.372(4) . ? C4 H4 0.9300 . ? C5 C7 1.496(4) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C13 1.382(4) . ? C8 C9 1.385(4) . ? C9 C10 1.381(4) . ? C9 H9 0.9300 . ? C10 C11 1.372(5) . ? C10 H10 0.9300 . ? C11 C12 1.365(5) . ? C11 H11 0.9300 . ? C12 C13 1.373(4) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C19 1.380(4) . ? C14 C15 1.381(4) . ? C15 C16 1.385(4) . ? C15 H15 0.9300 . ? C16 C17 1.360(5) . ? C16 H16 0.9300 . ? C17 C18 1.369(5) . ? C17 H17 0.9300 . ? C18 C19 1.386(4) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C25 1.378(4) . ? C20 C21 1.381(4) . ? C21 C22 1.371(5) . ? C21 H21 0.9300 . ? C22 C23 1.358(6) . ? C22 H22 0.9300 . ? C23 C24 1.366(6) . ? C23 H23 0.9300 . ? C24 C25 1.380(5) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.373(5) . ? C26 C31 1.392(5) . ? C27 C28 1.402(6) . ? C27 H27 0.9300 . ? C28 C29 1.373(9) . ? C28 H28 0.9300 . ? C29 C30 1.354(9) . ? C29 H29 0.9300 . ? C30 C31 1.362(6) . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 C33 1.459(5) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? O4 H4A 0.95(4) . ? O4 H4B 0.98(4) . ? 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 O2 P1 C8 112.78(13) . . ? O2 P1 C14 111.30(12) . . ? C8 P1 C14 106.70(13) . . ? O2 P1 C6 113.61(13) . . ? C8 P1 C6 107.73(13) . . ? C14 P1 C6 104.14(13) . . ? O3 P2 C20 112.03(13) . . ? O3 P2 C26 112.55(15) . . ? C20 P2 C26 105.68(14) . . ? O3 P2 C7 114.12(13) . . ? C20 P2 C7 104.18(14) . . ? C26 P2 C7 107.58(16) . . ? O1 N C1 120.3(2) . . ? O1 N C5 119.3(2) . . ? C1 N C5 120.4(2) . . ? N C1 C2 119.3(2) . . ? N C1 C6 118.0(2) . . ? C2 C1 C6 122.7(2) . . ? C1 C2 C3 122.4(3) . . ? C1 C2 H2 118.8 . . ? C3 C2 H2 118.8 . . ? C2 C3 C4 116.5(3) . . ? C2 C3 C32 122.0(3) . . ? C4 C3 C32 121.5(3) . . ? C5 C4 C3 122.3(3) . . ? C5 C4 H4 118.8 . . ? C3 C4 H4 118.8 . . ? C4 C5 N 119.0(2) . . ? C4 C5 C7 125.8(3) . . ? N C5 C7 115.1(2) . . ? C1 C6 P1 114.02(19) . . ? C1 C6 H6A 108.7 . . ? P1 C6 H6A 108.7 . . ? C1 C6 H6B 108.7 . . ? P1 C6 H6B 108.7 . . ? H6A C6 H6B 107.6 . . ? C5 C7 P2 117.7(2) . . ? C5 C7 H7A 107.9 . . ? P2 C7 H7A 107.9 . . ? C5 C7 H7B 107.9 . . ? P2 C7 H7B 107.9 . . ? H7A C7 H7B 107.2 . . ? C13 C8 C9 118.5(3) . . ? C13 C8 P1 117.0(2) . . ? C9 C8 P1 124.5(2) . . ? C10 C9 C8 120.4(3) . . ? C10 C9 H9 119.8 . . ? C8 C9 H9 119.8 . . ? C11 C10 C9 119.9(3) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C12 C11 C10 120.2(3) . . ? C12 C11 H11 119.9 . . ? C10 C11 H11 119.9 . . ? C11 C12 C13 120.1(3) . . ? C11 C12 H12 120.0 . . ? C13 C12 H12 120.0 . . ? C12 C13 C8 120.9(3) . . ? C12 C13 H13 119.6 . . ? C8 C13 H13 119.6 . . ? C19 C14 C15 119.0(3) . . ? C19 C14 P1 122.5(2) . . ? C15 C14 P1 118.5(2) . . ? C14 C15 C16 120.0(3) . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C17 C16 C15 120.7(3) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C18 119.8(3) . . ? C16 C17 H17 120.1 . . ? C18 C17 H17 120.1 . . ? C17 C18 C19 120.2(3) . . ? C17 C18 H18 119.9 . . ? C19 C18 H18 119.9 . . ? C14 C19 C18 120.3(3) . . ? C14 C19 H19 119.9 . . ? C18 C19 H19 119.9 . . ? C25 C20 C21 118.3(3) . . ? C25 C20 P2 123.4(3) . . ? C21 C20 P2 118.3(2) . . ? C22 C21 C20 121.0(4) . . ? C22 C21 H21 119.5 . . ? C20 C21 H21 119.5 . . ? C23 C22 C21 120.1(4) . . ? C23 C22 H22 120.0 . . ? C21 C22 H22 120.0 . . ? C22 C23 C24 120.2(4) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C23 C24 C25 120.0(4) . . ? C23 C24 H24 120.0 . . ? C25 C24 H24 120.0 . . ? C20 C25 C24 120.5(4) . . ? C20 C25 H25 119.8 . . ? C24 C25 H25 119.8 . . ? C27 C26 C31 118.8(4) . . ? C27 C26 P2 124.7(3) . . ? C31 C26 P2 116.4(3) . . ? C26 C27 C28 120.4(5) . . ? C26 C27 H27 119.8 . . ? C28 C27 H27 119.8 . . ? C29 C28 C27 118.8(6) . . ? C29 C28 H28 120.6 . . ? C27 C28 H28 120.6 . . ? C30 C29 C28 120.9(6) . . ? C30 C29 H29 119.5 . . ? C28 C29 H29 119.5 . . ? C29 C30 C31 120.6(6) . . ? C29 C30 H30 119.7 . . ? C31 C30 H30 119.7 . . ? C30 C31 C26 120.4(5) . . ? C30 C31 H31 119.8 . . ? C26 C31 H31 119.8 . . ? C33 C32 C3 113.9(3) . . ? C33 C32 H32A 108.8 . . ? C3 C32 H32A 108.8 . . ? C33 C32 H32B 108.8 . . ? C3 C32 H32B 108.8 . . ? H32A C32 H32B 107.7 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? H4A O4 H4B 99(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 N C1 C2 -179.5(2) . . . . ? C5 N C1 C2 0.7(4) . . . . ? O1 N C1 C6 1.4(3) . . . . ? C5 N C1 C6 -178.3(2) . . . . ? N C1 C2 C3 1.4(4) . . . . ? C6 C1 C2 C3 -179.6(3) . . . . ? C1 C2 C3 C4 -2.4(5) . . . . ? C1 C2 C3 C32 178.5(3) . . . . ? C2 C3 C4 C5 1.3(5) . . . . ? C32 C3 C4 C5 -179.6(3) . . . . ? C3 C4 C5 N 0.7(5) . . . . ? C3 C4 C5 C7 -176.6(3) . . . . ? O1 N C5 C4 178.5(2) . . . . ? C1 N C5 C4 -1.7(4) . . . . ? O1 N C5 C7 -4.0(4) . . . . ? C1 N C5 C7 175.8(2) . . . . ? N C1 C6 P1 -120.8(2) . . . . ? C2 C1 C6 P1 60.2(3) . . . . ? O2 P1 C6 C1 -63.3(2) . . . . ? C8 P1 C6 C1 62.4(2) . . . . ? C14 P1 C6 C1 175.4(2) . . . . ? C4 C5 C7 P2 -19.0(4) . . . . ? N C5 C7 P2 163.7(2) . . . . ? O3 P2 C7 C5 52.6(3) . . . . ? C20 P2 C7 C5 175.1(2) . . . . ? C26 P2 C7 C5 -73.0(3) . . . . ? O2 P1 C8 C13 -35.3(3) . . . . ? C14 P1 C8 C13 87.2(3) . . . . ? C6 P1 C8 C13 -161.5(2) . . . . ? O2 P1 C8 C9 145.8(2) . . . . ? C14 P1 C8 C9 -91.7(3) . . . . ? C6 P1 C8 C9 19.6(3) . . . . ? C13 C8 C9 C10 0.0(4) . . . . ? P1 C8 C9 C10 178.9(2) . . . . ? C8 C9 C10 C11 -0.7(5) . . . . ? C9 C10 C11 C12 0.6(5) . . . . ? C10 C11 C12 C13 0.2(6) . . . . ? C11 C12 C13 C8 -0.9(5) . . . . ? C9 C8 C13 C12 0.8(5) . . . . ? P1 C8 C13 C12 -178.2(3) . . . . ? O2 P1 C14 C19 167.1(2) . . . . ? C8 P1 C14 C19 43.7(3) . . . . ? C6 P1 C14 C19 -70.1(3) . . . . ? O2 P1 C14 C15 -13.2(3) . . . . ? C8 P1 C14 C15 -136.7(2) . . . . ? C6 P1 C14 C15 109.5(2) . . . . ? C19 C14 C15 C16 0.4(5) . . . . ? P1 C14 C15 C16 -179.3(2) . . . . ? C14 C15 C16 C17 -0.8(5) . . . . ? C15 C16 C17 C18 0.9(5) . . . . ? C16 C17 C18 C19 -0.5(5) . . . . ? C15 C14 C19 C18 -0.1(5) . . . . ? P1 C14 C19 C18 179.6(3) . . . . ? C17 C18 C19 C14 0.1(5) . . . . ? O3 P2 C20 C25 -158.7(3) . . . . ? C26 P2 C20 C25 -35.7(3) . . . . ? C7 P2 C20 C25 77.5(3) . . . . ? O3 P2 C20 C21 22.3(3) . . . . ? C26 P2 C20 C21 145.2(3) . . . . ? C7 P2 C20 C21 -101.5(3) . . . . ? C25 C20 C21 C22 1.1(5) . . . . ? P2 C20 C21 C22 -179.8(3) . . . . ? C20 C21 C22 C23 -0.1(6) . . . . ? C21 C22 C23 C24 -0.8(7) . . . . ? C22 C23 C24 C25 0.7(7) . . . . ? C21 C20 C25 C24 -1.3(6) . . . . ? P2 C20 C25 C24 179.7(3) . . . . ? C23 C24 C25 C20 0.4(7) . . . . ? O3 P2 C26 C27 -141.4(3) . . . . ? C20 P2 C26 C27 96.0(3) . . . . ? C7 P2 C26 C27 -14.8(3) . . . . ? O3 P2 C26 C31 40.5(3) . . . . ? C20 P2 C26 C31 -82.1(3) . . . . ? C7 P2 C26 C31 167.1(3) . . . . ? C31 C26 C27 C28 -0.3(5) . . . . ? P2 C26 C27 C28 -178.4(3) . . . . ? C26 C27 C28 C29 -0.2(7) . . . . ? C27 C28 C29 C30 0.5(9) . . . . ? C28 C29 C30 C31 -0.3(9) . . . . ? C29 C30 C31 C26 -0.2(7) . . . . ? C27 C26 C31 C30 0.5(6) . . . . ? P2 C26 C31 C30 178.8(3) . . . . ? C2 C3 C32 C33 122.5(4) . . . . ? C4 C3 C32 C33 -56.6(5) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O4 H4A O1 0.95(4) 1.95(4) 2.824(3) 152(3) . O4 H4B O2 0.98(4) 1.90(4) 2.850(3) 164(3) 1_455 _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.193 _refine_diff_density_min -0.228 _refine_diff_density_rms 0.044 data_rtp012t _database_code_CSD 187764 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C132 H127 N13 Nd3 O40.50 P8' _chemical_formula_weight 3223.95 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nd' 'Nd' -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 17.830(7) _cell_length_b 17.959(6) _cell_length_c 25.691(8) _cell_angle_alpha 79.42(2) _cell_angle_beta 76.79(3) _cell_angle_gamma 71.69(3) _cell_volume 7547(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 53 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 10.47 _exptl_crystal_description prism _exptl_crystal_colour blue _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.23 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.419 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3268 _exptl_absorpt_coefficient_mu 1.180 _exptl_absorpt_correction_type 'Gaussian Face-indexed' _exptl_absorpt_correction_T_min 0.57430 _exptl_absorpt_correction_T_max 0.78745 _exptl_absorpt_process_details ? _exptl_special_details ; 65% of all data between the 2-theta range of 3 and 43 degrees. ; _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 55366 _diffrn_reflns_av_R_equivalents 0.0677 _diffrn_reflns_av_sigmaI/netI 0.0630 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 31.80 _reflns_number_total 19135 _reflns_number_gt 14024 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker, XSCANS' _computing_cell_refinement 'Bruker, XSCANS' _computing_data_reduction 'Bruker, XSCANS' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker, Shelxtl NT 5.0' _computing_publication_material 'Bruker, Shelxtl NT 5.0' _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. Disorder on O2w,C66, nitrate groups on N11 and N13. Phenyl groups are distorted when allowed to vary freely: these are fixed in idealized hexagons; all ordered non-hydrogen atoms are refined anisotropically, disordered atoms are refined isotropically; hydrogen atoms are in idealized positions with fixed isotropic U's set to 1.25U[equiv] of parent atom. ; _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^)+(0.0996P)^2^+86.7152P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19135 _refine_ls_number_parameters 1503 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1126 _refine_ls_R_factor_gt 0.0839 _refine_ls_wR_factor_ref 0.2579 _refine_ls_wR_factor_gt 0.2388 _refine_ls_goodness_of_fit_ref 1.130 _refine_ls_restrained_S_all 1.130 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Nd1 Nd 0.10149(4) 0.68202(4) 0.16742(3) 0.0461(2) Uani 1 1 d . . . P1 P 0.0152(2) 0.7812(2) 0.04439(14) 0.0555(9) Uani 1 1 d . . . P2 P -0.0221(2) 0.5468(2) 0.21741(14) 0.0527(9) Uani 1 1 d . . . O1 O 0.0992(5) 0.6008(5) 0.1010(3) 0.052(2) Uani 1 1 d . . . O2 O 0.0424(6) 0.7702(5) 0.0971(4) 0.061(2) Uani 1 1 d . . . O3 O -0.0021(5) 0.6241(5) 0.2100(4) 0.055(2) Uani 1 1 d . . . N1 N 0.0404(7) 0.5866(6) 0.0837(4) 0.052(3) Uani 1 1 d . . . C1 C 0.0158(8) 0.6289(8) 0.0396(5) 0.053(3) Uani 1 1 d . . . C2 C -0.0421(8) 0.6111(8) 0.0202(6) 0.058(4) Uani 1 1 d . . . H2 H -0.0579 0.6387 -0.0118 0.073 Uiso 1 1 calc R . . C3 C -0.0773(9) 0.5521(9) 0.0480(6) 0.063(4) Uani 1 1 d . . . C4 C -0.0484(9) 0.5098(8) 0.0928(5) 0.059(4) Uani 1 1 d . . . H4 H -0.0682 0.4681 0.1108 0.073 Uiso 1 1 calc R . . C5 C 0.0095(8) 0.5277(8) 0.1117(5) 0.049(3) Uani 1 1 d . . . C6 C 0.0536(9) 0.6938(8) 0.0107(6) 0.061(4) Uani 1 1 d . . . H6A H 0.0430 0.7071 -0.0258 0.076 Uiso 1 1 calc R . . H6B H 0.1113 0.6744 0.0086 0.076 Uiso 1 1 calc R . . C7 C 0.0340(8) 0.4888(8) 0.1642(5) 0.053(3) Uani 1 1 d . . . H7A H 0.0909 0.4819 0.1615 0.066 Uiso 1 1 calc R . . H7B H 0.0252 0.4370 0.1723 0.066 Uiso 1 1 calc R . . C8 C -0.0923(4) 0.8092(6) 0.0555(4) 0.052(3) Uani 1 1 d G . . C9 C -0.1341(6) 0.8063(6) 0.0167(3) 0.081(5) Uani 1 1 d G . . H9 H -0.1062 0.7912 -0.0167 0.101 Uiso 1 1 calc R . . C10 C -0.2175(6) 0.8261(7) 0.0279(4) 0.097(6) Uani 1 1 d G . . H10 H -0.2455 0.8242 0.0020 0.122 Uiso 1 1 calc R . . C11 C -0.2592(4) 0.8487(7) 0.0779(5) 0.090(5) Uani 1 1 d G . . H11 H -0.3150 0.8620 0.0854 0.112 Uiso 1 1 calc R . . C12 C -0.2174(6) 0.8516(6) 0.1167(4) 0.083(5) Uani 1 1 d G . . H12 H -0.2453 0.8667 0.1502 0.103 Uiso 1 1 calc R . . C13 C -0.1340(6) 0.8318(6) 0.1055(3) 0.063(4) Uani 1 1 d G . . H13 H -0.1060 0.8337 0.1314 0.079 Uiso 1 1 calc R . . C14 C 0.0502(7) 0.8555(6) -0.0017(5) 0.073(5) Uani 1 1 d G . . C15 C 0.0360(8) 0.8735(8) -0.0541(5) 0.114(8) Uani 1 1 d G . . H15 H 0.0067 0.8472 -0.0659 0.142 Uiso 1 1 calc R . . C16 C 0.0654(11) 0.9310(9) -0.0891(5) 0.185(17) Uani 1 1 d G . . H16 H 0.0559 0.9431 -0.1242 0.232 Uiso 1 1 calc R . . C17 C 0.1091(11) 0.9704(8) -0.0716(8) 0.24(3) Uani 1 1 d G . . H17 H 0.1287 1.0088 -0.0950 0.298 Uiso 1 1 calc R . . C18 C 0.1233(9) 0.9523(8) -0.0191(8) 0.166(14) Uani 1 1 d G . . H18 H 0.1525 0.9787 -0.0074 0.207 Uiso 1 1 calc R . . C19 C 0.0939(8) 0.8948(8) 0.0159(6) 0.113(7) Uani 1 1 d G . . H19 H 0.1034 0.8827 0.0510 0.142 Uiso 1 1 calc R . . C20 C -0.0027(7) 0.4868(6) 0.2782(3) 0.064(4) Uani 1 1 d G . . C21 C 0.0598(6) 0.4174(6) 0.2806(4) 0.082(5) Uani 1 1 d G . . H21 H 0.0930 0.3997 0.2491 0.102 Uiso 1 1 calc R . . C22 C 0.0727(8) 0.3744(7) 0.3302(6) 0.099(6) Uani 1 1 d G . . H22 H 0.1146 0.3279 0.3318 0.124 Uiso 1 1 calc R . . C23 C 0.0231(11) 0.4009(10) 0.3773(4) 0.144(11) Uani 1 1 d G . . H23 H 0.0318 0.3721 0.4105 0.180 Uiso 1 1 calc R . . C24 C -0.0394(11) 0.4703(10) 0.3749(4) 0.200(17) Uani 1 1 d G . . H24 H -0.0726 0.4880 0.4064 0.249 Uiso 1 1 calc R . . C25 C -0.0523(8) 0.5133(7) 0.3253(5) 0.139(10) Uani 1 1 d G . . H25 H -0.0941 0.5598 0.3237 0.174 Uiso 1 1 calc R . . C26 C -0.1248(5) 0.5660(6) 0.2157(4) 0.059(4) Uani 1 1 d G . . C27 C -0.1664(6) 0.6406(5) 0.1946(4) 0.070(4) Uani 1 1 d G . . H27 H -0.1409 0.6804 0.1840 0.088 Uiso 1 1 calc R . . C28 C -0.2459(6) 0.6559(6) 0.1894(5) 0.094(6) Uani 1 1 d G . . H28 H -0.2737 0.7059 0.1753 0.118 Uiso 1 1 calc R . . C29 C -0.2839(5) 0.5965(9) 0.2053(6) 0.104(7) Uani 1 1 d G . . H29 H -0.3371 0.6067 0.2019 0.130 Uiso 1 1 calc R . . C30 C -0.2424(7) 0.5218(7) 0.2264(6) 0.115(7) Uani 1 1 d G . . H30 H -0.2678 0.4821 0.2371 0.143 Uiso 1 1 calc R . . C31 C -0.1629(7) 0.5066(5) 0.2316(5) 0.103(7) Uani 1 1 d G . . H31 H -0.1351 0.4566 0.2457 0.129 Uiso 1 1 calc R . . C32 C -0.1448(10) 0.5382(11) 0.0289(7) 0.078(5) Uani 1 1 d . . . H32A H -0.1335 0.5429 -0.0101 0.097 Uiso 1 1 calc R . . H32B H -0.1474 0.4848 0.0423 0.097 Uiso 1 1 calc R . . C33 C -0.2225(11) 0.5935(14) 0.0465(9) 0.118(8) Uani 1 1 d . . . H33A H -0.2632 0.5822 0.0330 0.148 Uiso 1 1 calc R . . H33B H -0.2206 0.6465 0.0329 0.148 Uiso 1 1 calc R . . H33C H -0.2347 0.5882 0.0851 0.148 Uiso 1 1 calc R . . P3 P 0.2935(2) 0.6261(2) 0.07704(16) 0.0558(9) Uani 1 1 d . . . P4 P 0.1662(3) 0.6347(2) 0.30157(15) 0.0604(10) Uani 1 1 d . . . O4 O 0.1837(6) 0.5480(5) 0.1919(4) 0.057(2) Uani 1 1 d . . . O5 O 0.2293(5) 0.6801(5) 0.1129(4) 0.055(2) Uani 1 1 d . . . O6 O 0.1303(6) 0.6808(5) 0.2544(4) 0.067(3) Uani 1 1 d . . . N2 N 0.2589(7) 0.5222(6) 0.1995(5) 0.055(3) Uani 1 1 d . . . C34 C 0.3212(9) 0.5076(8) 0.1576(6) 0.057(4) Uani 1 1 d . . . C35 C 0.3958(9) 0.4806(8) 0.1667(7) 0.067(4) Uani 1 1 d . . . H35 H 0.4374 0.4699 0.1373 0.084 Uiso 1 1 calc R . . C36 C 0.4152(10) 0.4676(10) 0.2164(9) 0.087(6) Uani 1 1 d . E . C37 C 0.3504(10) 0.4836(9) 0.2604(7) 0.070(4) Uani 1 1 d . . . H37 H 0.3603 0.4753 0.2953 0.088 Uiso 1 1 calc R . . C38 C 0.2732(10) 0.5113(8) 0.2512(7) 0.069(4) Uani 1 1 d . . . C39 C 0.2990(9) 0.5248(8) 0.1022(6) 0.066(4) Uani 1 1 d . . . H39A H 0.2476 0.5155 0.1044 0.083 Uiso 1 1 calc R . . H39B H 0.3392 0.4902 0.0781 0.083 Uiso 1 1 calc R . . C40 C 0.2026(9) 0.5290(8) 0.2955(6) 0.064(4) Uani 1 1 d . . . H40A H 0.2176 0.5002 0.3292 0.080 Uiso 1 1 calc R . . H40B H 0.1600 0.5116 0.2886 0.080 Uiso 1 1 calc R . . C41 C 0.3893(4) 0.6402(6) 0.0759(4) 0.055(4) Uani 1 1 d G . . C42 C 0.4559(6) 0.6130(6) 0.0367(4) 0.077(5) Uani 1 1 d G . . H42 H 0.4506 0.5909 0.0082 0.096 Uiso 1 1 calc R . . C43 C 0.5305(5) 0.6189(7) 0.0401(4) 0.087(5) Uani 1 1 d G . . H43 H 0.5751 0.6008 0.0139 0.108 Uiso 1 1 calc R . . C44 C 0.5384(5) 0.6520(7) 0.0827(5) 0.089(5) Uani 1 1 d G . . H44 H 0.5883 0.6560 0.0850 0.111 Uiso 1 1 calc R . . C45 C 0.4718(7) 0.6792(7) 0.1219(4) 0.087(5) Uani 1 1 d G . . H45 H 0.4771 0.7013 0.1504 0.108 Uiso 1 1 calc R . . C46 C 0.3972(5) 0.6733(6) 0.1185(4) 0.077(5) Uani 1 1 d G . . H46 H 0.3527 0.6914 0.1447 0.096 Uiso 1 1 calc R . . C47 C 0.2789(7) 0.6441(7) 0.0096(4) 0.065(4) Uani 1 1 d G . . C48 C 0.2619(7) 0.7224(6) -0.0138(5) 0.085(5) Uani 1 1 d G . . H48 H 0.2571 0.7622 0.0063 0.107 Uiso 1 1 calc R . . C49 C 0.2519(8) 0.7410(8) -0.0672(5) 0.123(8) Uani 1 1 d G . . H49 H 0.2405 0.7933 -0.0828 0.154 Uiso 1 1 calc R . . C50 C 0.2591(9) 0.6814(11) -0.0973(4) 0.117(8) Uani 1 1 d G . . H50 H 0.2524 0.6938 -0.1330 0.146 Uiso 1 1 calc R . . C51 C 0.2761(9) 0.6031(10) -0.0739(5) 0.134(9) Uani 1 1 d G . . H51 H 0.2808 0.5632 -0.0940 0.168 Uiso 1 1 calc R . . C52 C 0.2860(8) 0.5845(6) -0.0205(5) 0.095(6) Uani 1 1 d G . . H52 H 0.2974 0.5322 -0.0048 0.118 Uiso 1 1 calc R . . C53 C 0.2507(6) 0.6638(7) 0.3043(5) 0.070(4) Uani 1 1 d G . . C54 C 0.2764(7) 0.7166(6) 0.2626(4) 0.078(5) Uani 1 1 d G . . H54 H 0.2479 0.7375 0.2346 0.097 Uiso 1 1 calc R . . C55 C 0.3448(8) 0.7380(7) 0.2628(5) 0.100(6) Uani 1 1 d G . . H55 H 0.3620 0.7734 0.2349 0.125 Uiso 1 1 calc R . . C56 C 0.3874(7) 0.7067(9) 0.3046(6) 0.105(7) Uani 1 1 d G . . H56 H 0.4331 0.7211 0.3047 0.131 Uiso 1 1 calc R . . C57 C 0.3616(8) 0.6539(9) 0.3463(5) 0.126(8) Uani 1 1 d G . . H57 H 0.3902 0.6330 0.3743 0.157 Uiso 1 1 calc R . . C58 C 0.2933(8) 0.6325(7) 0.3461(4) 0.093(6) Uani 1 1 d G . . H58 H 0.2761 0.5972 0.3740 0.116 Uiso 1 1 calc R . . C59 C 0.0985(7) 0.6478(7) 0.3634(4) 0.066(4) Uani 1 1 d G . . C60 C 0.0855(9) 0.5857(6) 0.4020(5) 0.122(8) Uani 1 1 d G . . H60 H 0.1123 0.5338 0.3956 0.153 Uiso 1 1 calc R . . C61 C 0.0324(10) 0.6012(9) 0.4502(5) 0.152(11) Uani 1 1 d G . . H61 H 0.0237 0.5597 0.4761 0.191 Uiso 1 1 calc R . . C62 C -0.0076(9) 0.6788(11) 0.4598(4) 0.136(9) Uani 1 1 d G . . H62 H -0.0431 0.6892 0.4921 0.170 Uiso 1 1 calc R . . C63 C 0.0054(9) 0.7409(8) 0.4212(6) 0.132(9) Uani 1 1 d G . . H63 H -0.0214 0.7928 0.4277 0.165 Uiso 1 1 calc R . . C64 C 0.0584(8) 0.7254(6) 0.3730(5) 0.117(8) Uani 1 1 d G . . H64 H 0.0672 0.7669 0.3472 0.146 Uiso 1 1 calc R . . C65 C 0.5020(13) 0.4313(18) 0.2269(11) 0.134(9) Uani 1 1 d . . . H65A H 0.5373 0.3983 0.1993 0.167 Uiso 0.66 1 d P A 1 H65B H 0.5034 0.3947 0.2610 0.167 Uiso 0.66 1 d P B 1 H65C H 0.5092 0.3748 0.2429 0.167 Uiso 0.34 1 d P C 2 H65D H 0.5122 0.4558 0.2537 0.167 Uiso 0.34 1 d P D 2 C66 C 0.530(4) 0.491(4) 0.229(3) 0.23(3) Uiso 0.66 1 d P E 1 H66A H 0.5846 0.4686 0.2371 0.283 Uiso 0.66 1 d P F 1 H66B H 0.5308 0.5218 0.1961 0.283 Uiso 0.66 1 d P G 1 H66C H 0.4967 0.5182 0.2581 0.283 Uiso 0.66 1 d P H 1 C66' C 0.567(6) 0.438(6) 0.176(4) 0.16(3) Uiso 0.34 1 d P E 2 H66D H 0.6170 0.4058 0.1906 0.206 Uiso 0.34 1 d P I 2 H66E H 0.5583 0.4022 0.1547 0.206 Uiso 0.34 1 d P J 2 H66F H 0.5613 0.4841 0.1656 0.206 Uiso 0.34 1 d P K 2 N3 N 0.0478(8) 0.8454(8) 0.1944(5) 0.065(3) Uani 1 1 d . . . O7 O 0.0013(6) 0.8028(6) 0.2077(4) 0.064(3) Uani 1 1 d . . . O8 O 0.0278(8) 0.9136(8) 0.2037(7) 0.121(5) Uani 1 1 d . . . O9 O 0.1195(6) 0.8154(5) 0.1715(4) 0.056(2) Uani 1 1 d . . . Nd2 Nd 0.49409(4) 0.93457(4) 0.25652(3) 0.0462(2) Uani 1 1 d . . . P5 P 0.6003(2) 1.0832(2) 0.23672(15) 0.0552(9) Uani 1 1 d . . . P6 P 0.6071(2) 0.7815(2) 0.35196(14) 0.0591(10) Uani 1 1 d . . . O10 O 0.5035(5) 0.9746(6) 0.3397(4) 0.058(2) Uani 1 1 d . . . O11 O 0.5918(5) 1.0052(5) 0.2291(3) 0.055(2) Uani 1 1 d . . . O12 O 0.5712(6) 0.8174(5) 0.3035(3) 0.061(3) Uani 1 1 d . . . N4 N 0.5666(7) 0.9786(7) 0.3570(4) 0.056(3) Uani 1 1 d . . . C67 C 0.5916(9) 1.0440(9) 0.3431(5) 0.058(4) Uani 1 1 d . . . C68 C 0.6553(9) 1.0495(10) 0.3629(6) 0.067(4) Uani 1 1 d . . . H68 H 0.6720 1.0951 0.3534 0.084 Uiso 1 1 calc R . . C69 C 0.6940(10) 0.9877(11) 0.3965(7) 0.072(4) Uani 1 1 d . . . C70 C 0.6669(9) 0.9225(11) 0.4094(6) 0.071(4) Uani 1 1 d . . . H70 H 0.6924 0.8806 0.4323 0.089 Uiso 1 1 calc R . . C71 C 0.6027(9) 0.9154(9) 0.3898(5) 0.059(4) Uani 1 1 d . . . C72 C 0.5513(9) 1.1083(8) 0.3035(5) 0.056(4) Uani 1 1 d . . . H72A H 0.5564 1.1588 0.3082 0.071 Uiso 1 1 calc R . . H72B H 0.4946 1.1120 0.3091 0.071 Uiso 1 1 calc R . . C73 C 0.5736(10) 0.8459(9) 0.4041(5) 0.067(4) Uani 1 1 d . . . H73A H 0.5153 0.8627 0.4117 0.083 Uiso 1 1 calc R . . H73B H 0.5918 0.8165 0.4367 0.083 Uiso 1 1 calc R . . C74 C 0.5587(6) 1.1631(6) 0.1889(4) 0.065(4) Uani 1 1 d G . . C75 C 0.4916(7) 1.2256(6) 0.2030(4) 0.087(5) Uani 1 1 d G . . H75 H 0.4692 1.2303 0.2391 0.108 Uiso 1 1 calc R . . C76 C 0.4581(7) 1.2813(5) 0.1632(6) 0.097(6) Uani 1 1 d G . . H76 H 0.4132 1.3231 0.1727 0.121 Uiso 1 1 calc R . . C77 C 0.4916(8) 1.2743(7) 0.1093(5) 0.105(7) Uani 1 1 d G . . H77 H 0.4692 1.3116 0.0826 0.132 Uiso 1 1 calc R . . C78 C 0.5587(8) 1.2118(9) 0.0951(3) 0.110(7) Uani 1 1 d G . . H78 H 0.5811 1.2071 0.0590 0.137 Uiso 1 1 calc R . . C79 C 0.5922(6) 1.1561(7) 0.1350(4) 0.086(5) Uani 1 1 d G . . H79 H 0.6371 1.1143 0.1255 0.107 Uiso 1 1 calc R . . C80 C 0.7036(5) 1.0765(6) 0.2303(4) 0.062(4) Uani 1 1 d G . . C81 C 0.7586(6) 1.0020(5) 0.2338(5) 0.076(5) Uani 1 1 d G . . H81 H 0.7419 0.9572 0.2362 0.095 Uiso 1 1 calc R . . C82 C 0.8387(6) 0.9945(6) 0.2338(5) 0.096(6) Uani 1 1 d G . . H82 H 0.8755 0.9446 0.2361 0.120 Uiso 1 1 calc R . . C83 C 0.8637(5) 1.0615(8) 0.2302(5) 0.094(6) Uani 1 1 d G . . H83 H 0.9172 1.0564 0.2301 0.117 Uiso 1 1 calc R . . C84 C 0.8087(7) 1.1360(6) 0.2267(5) 0.095(6) Uani 1 1 d G . . H84 H 0.8254 1.1808 0.2243 0.119 Uiso 1 1 calc R . . C85 C 0.7286(6) 1.1435(5) 0.2267(5) 0.080(5) Uani 1 1 d G . . H85 H 0.6918 1.1934 0.2244 0.099 Uiso 1 1 calc R . . C86 C 0.5866(8) 0.6907(6) 0.3811(5) 0.074(5) Uani 1 1 d G . . C87 C 0.5933(10) 0.6376(9) 0.3460(4) 0.122(8) Uani 1 1 d G . . H87 H 0.6082 0.6503 0.3091 0.152 Uiso 1 1 calc R . . C88 C 0.5779(12) 0.5655(8) 0.3660(7) 0.154(11) Uani 1 1 d G . . H88 H 0.5824 0.5300 0.3425 0.193 Uiso 1 1 calc R . . C89 C 0.5556(12) 0.5465(8) 0.4212(8) 0.162(12) Uani 1 1 d G . . H89 H 0.5453 0.4982 0.4346 0.202 Uiso 1 1 calc R . . C90 C 0.5489(13) 0.5996(11) 0.4563(5) 0.209(18) Uani 1 1 d G . . H90 H 0.5340 0.5869 0.4932 0.262 Uiso 1 1 calc R . . C91 C 0.5643(11) 0.6717(9) 0.4363(5) 0.154(11) Uani 1 1 d G . . H91 H 0.5598 0.7072 0.4598 0.192 Uiso 1 1 calc R . . C92 C 0.7134(5) 0.7627(6) 0.3359(4) 0.062(4) Uani 1 1 d G . . C93 C 0.7481(6) 0.7933(6) 0.2858(3) 0.073(4) Uani 1 1 d G . . H93 H 0.7162 0.8201 0.2603 0.091 Uiso 1 1 calc R . . C94 C 0.8304(6) 0.7838(7) 0.2738(4) 0.086(5) Uani 1 1 d G . . H94 H 0.8536 0.8043 0.2402 0.107 Uiso 1 1 calc R . . C95 C 0.8780(5) 0.7437(7) 0.3119(5) 0.087(5) Uani 1 1 d G . . H95 H 0.9330 0.7374 0.3038 0.109 Uiso 1 1 calc R . . C96 C 0.8433(6) 0.7131(7) 0.3620(5) 0.101(6) Uani 1 1 d G . . H96 H 0.8751 0.6863 0.3874 0.127 Uiso 1 1 calc R . . C97 C 0.7610(6) 0.7226(7) 0.3740(3) 0.086(5) Uani 1 1 d G . . H97 H 0.7378 0.7021 0.4075 0.108 Uiso 1 1 calc R . . C98 C 0.7688(12) 0.9878(13) 0.4182(8) 0.100(6) Uani 1 1 d . . . H98A H 0.7660 1.0421 0.4198 0.124 Uiso 1 1 calc R . . H98B H 0.7655 0.9613 0.4548 0.124 Uiso 1 1 calc R . . C99 C 0.8423(16) 0.953(3) 0.3892(15) 0.29(3) Uani 1 1 d . . . H99A H 0.8840 0.9556 0.4061 0.358 Uiso 1 1 calc R . . H99B H 0.8477 0.9797 0.3532 0.358 Uiso 1 1 calc R . . H99C H 0.8467 0.8984 0.3879 0.358 Uiso 1 1 calc R . . P7 P 0.3988(3) 1.0489(2) 0.13995(16) 0.0609(10) Uani 1 1 d . . . P8 P 0.3141(3) 0.9385(3) 0.35888(17) 0.0684(11) Uani 1 1 d . . . O13 O 0.4005(6) 1.0657(5) 0.2659(4) 0.060(2) Uani 1 1 d . . . O14 O 0.4481(6) 0.9822(5) 0.1732(4) 0.063(3) Uani 1 1 d . . . O15 O 0.3770(5) 0.9066(6) 0.3119(4) 0.060(2) Uani 1 1 d . . . N5 N 0.3213(7) 1.0965(7) 0.2654(5) 0.062(3) Uani 1 1 d . . . C100 C 0.2953(11) 1.1368(9) 0.2192(7) 0.076(5) Uani 1 1 d . . . C101 C 0.2144(11) 1.1716(10) 0.2205(9) 0.085(5) Uani 1 1 d . . . H101 H 0.1976 1.1994 0.1890 0.107 Uiso 1 1 calc R . . C102 C 0.1586(11) 1.1675(10) 0.2651(9) 0.085(5) Uani 1 1 d . . . C103 C 0.1877(10) 1.1253(10) 0.3134(8) 0.078(5) Uani 1 1 d . . . H103 H 0.1509 1.1222 0.3453 0.098 Uiso 1 1 calc R . . C104 C 0.2666(9) 1.0901(9) 0.3136(7) 0.067(4) Uani 1 1 d . . . C105 C 0.3596(10) 1.1388(8) 0.1708(7) 0.070(4) Uani 1 1 d . . . H10A H 0.4034 1.1504 0.1810 0.087 Uiso 1 1 calc R . . H10B H 0.3383 1.1816 0.1443 0.087 Uiso 1 1 calc R . . C106 C 0.2997(10) 1.0430(9) 0.3590(6) 0.071(4) Uani 1 1 d . . . H10C H 0.2639 1.0599 0.3919 0.089 Uiso 1 1 calc R . . H10D H 0.3509 1.0516 0.3585 0.089 Uiso 1 1 calc R . . C107 C 0.3145(6) 1.0212(5) 0.1317(4) 0.062(4) Uani 1 1 d G . . C108 C 0.3138(6) 0.9430(5) 0.1473(5) 0.082(5) Uani 1 1 d G . . H108 H 0.3569 0.9065 0.1610 0.102 Uiso 1 1 calc R . . C109 C 0.2488(8) 0.9194(5) 0.1425(5) 0.093(6) Uani 1 1 d G . . H109 H 0.2484 0.8671 0.1530 0.116 Uiso 1 1 calc R . . C110 C 0.1844(7) 0.9739(8) 0.1221(5) 0.100(6) Uani 1 1 d G . . H110 H 0.1409 0.9581 0.1189 0.126 Uiso 1 1 calc R . . C111 C 0.1850(6) 1.0521(7) 0.1065(6) 0.128(9) Uani 1 1 d G . . H111 H 0.1420 1.0885 0.0928 0.160 Uiso 1 1 calc R . . C112 C 0.2501(7) 1.0757(5) 0.1113(5) 0.089(6) Uani 1 1 d G . . H112 H 0.2505 1.1280 0.1008 0.111 Uiso 1 1 calc R . . C113 C 0.4575(7) 1.0728(7) 0.0764(4) 0.074(5) Uani 1 1 d G . . C114 C 0.5367(8) 1.0270(6) 0.0641(5) 0.086(5) Uani 1 1 d G . . H114 H 0.5578 0.9848 0.0885 0.107 Uiso 1 1 calc R . . C115 C 0.5845(8) 1.0443(9) 0.0152(6) 0.136(9) Uani 1 1 d G . . H115 H 0.6375 1.0137 0.0069 0.170 Uiso 1 1 calc R . . C116 C 0.5530(11) 1.1074(11) -0.0214(4) 0.137(11) Uani 1 1 d G . . H116 H 0.5849 1.1190 -0.0541 0.172 Uiso 1 1 calc R . . C117 C 0.4738(12) 1.1532(8) -0.0091(5) 0.126(9) Uani 1 1 d G . . H117 H 0.4527 1.1954 -0.0336 0.157 Uiso 1 1 calc R . . C118 C 0.4260(8) 1.1359(7) 0.0398(6) 0.096(6) Uani 1 1 d G . . H118 H 0.3730 1.1665 0.0480 0.121 Uiso 1 1 calc R . . C119 C 0.2202(6) 0.9302(8) 0.3525(6) 0.084(5) Uani 1 1 d G . . C120 C 0.2114(7) 0.9203(8) 0.3020(5) 0.090(6) Uani 1 1 d G . . H120 H 0.2553 0.9136 0.2738 0.112 Uiso 1 1 calc R . . C121 C 0.1371(9) 0.9205(8) 0.2936(6) 0.119(8) Uani 1 1 d G . . H121 H 0.1312 0.9140 0.2599 0.149 Uiso 1 1 calc R . . C122 C 0.0715(6) 0.9306(9) 0.3358(8) 0.144(11) Uani 1 1 d G . . H122 H 0.0217 0.9307 0.3302 0.180 Uiso 1 1 calc R . . C123 C 0.0802(7) 0.9404(10) 0.3862(7) 0.150(11) Uani 1 1 d G . . H123 H 0.0363 0.9472 0.4144 0.187 Uiso 1 1 calc R . . C124 C 0.1546(9) 0.9402(10) 0.3946(5) 0.123(8) Uani 1 1 d G . . H124 H 0.1605 0.9468 0.4284 0.154 Uiso 1 1 calc R . . C125 C 0.3384(8) 0.8876(9) 0.4208(4) 0.087(5) Uani 1 1 d G . . C126 C 0.3652(8) 0.9213(9) 0.4550(6) 0.116(8) Uani 1 1 d G . . H126 H 0.3697 0.9724 0.4456 0.145 Uiso 1 1 calc R . . C127 C 0.3851(9) 0.8785(13) 0.5032(5) 0.150(12) Uani 1 1 d G . . H127 H 0.4030 0.9011 0.5261 0.187 Uiso 1 1 calc R . . C128 C 0.3784(11) 0.8021(13) 0.5173(5) 0.172(16) Uani 1 1 d G . . H128 H 0.3918 0.7734 0.5495 0.216 Uiso 1 1 calc R . . C129 C 0.3517(13) 0.7683(9) 0.4831(8) 0.216(18) Uani 1 1 d G . . H129 H 0.3472 0.7172 0.4925 0.270 Uiso 1 1 calc R . . C130 C 0.3317(11) 0.8111(10) 0.4349(7) 0.141(10) Uani 1 1 d G . . H130 H 0.3138 0.7885 0.4120 0.176 Uiso 1 1 calc R . . C131 C 0.0711(11) 1.2028(14) 0.2666(11) 0.117(8) Uani 1 1 d . . . H13A H 0.0452 1.2183 0.3021 0.146 Uiso 1 1 calc R . . H13B H 0.0619 1.2498 0.2405 0.146 Uiso 1 1 calc R . . C132 C 0.0377(14) 1.1486(16) 0.2548(15) 0.193(17) Uani 1 1 d . . . H13C H -0.0187 1.1725 0.2553 0.242 Uiso 1 1 calc R . . H13D H 0.0453 1.1029 0.2813 0.242 Uiso 1 1 calc R . . H13E H 0.0636 1.1331 0.2198 0.242 Uiso 1 1 calc R . . N6 N 0.5599(8) 0.8149(7) 0.1817(5) 0.061(3) Uani 1 1 d . . . O16 O 0.4919(6) 0.8177(5) 0.2135(4) 0.061(2) Uani 1 1 d . . . O17 O 0.5977(5) 0.8602(5) 0.1851(4) 0.054(2) Uani 1 1 d . . . O18 O 0.5849(8) 0.7697(8) 0.1458(6) 0.100(4) Uani 1 1 d . . . Nd3 Nd 0.30947(7) 1.27992(5) 0.41157(3) 0.0780(3) Uani 1 1 d . L . N7 N 0.4223(10) 1.1340(10) 0.4494(6) 0.088(4) Uani 1 1 d . . . O19 O 0.4005(9) 1.1925(8) 0.4739(5) 0.106(4) Uani 1 1 d . L . O20 O 0.3994(8) 1.1409(7) 0.4063(5) 0.096(4) Uani 1 1 d . L . O21 O 0.4646(11) 1.0739(9) 0.4674(6) 0.141(6) Uani 1 1 d . L . N8 N 0.2952(11) 1.3028(10) 0.2979(6) 0.087(4) Uani 1 1 d . . . O22 O 0.2596(9) 1.3537(7) 0.3290(5) 0.095(4) Uani 1 1 d . L . O23 O 0.3364(11) 1.2412(9) 0.3180(5) 0.139(7) Uani 1 1 d . L . O24 O 0.2857(10) 1.3142(9) 0.2513(5) 0.123(5) Uani 1 1 d . L . N9 N 0.2041(17) 1.3920(12) 0.4832(9) 0.140(8) Uani 1 1 d . . . O25 O 0.1911(14) 1.3917(11) 0.4392(8) 0.187(10) Uani 1 1 d . L . O26 O 0.2657(13) 1.3404(11) 0.4962(6) 0.160(8) Uani 1 1 d . L . O27 O 0.1604(14) 1.4360(13) 0.5150(8) 0.202(10) Uani 1 1 d . L . N10 N 0.1880(14) 1.1880(12) 0.4499(9) 0.108(6) Uani 1 1 d . . . O28 O 0.2336(12) 1.1941(13) 0.4798(8) 0.165(8) Uani 1 1 d . L . O29 O 0.1965(11) 1.2277(10) 0.4076(7) 0.137(6) Uani 1 1 d . L . O30 O 0.1421(12) 1.1489(12) 0.4665(8) 0.155(7) Uani 1 1 d . L . N11 N 0.4410 1.3454 0.3882 0.147(10) Uiso 0.50 1 d P L 1 N11' N 0.4204 1.3786 0.3830 0.147(10) Uiso 0.50 1 d P L 2 O31 O 0.3807 1.3696 0.4285 0.201(12) Uiso 0.50 1 d P L 1 O32 O 0.503(3) 1.368(3) 0.3787(19) 0.188(18) Uiso 0.50 1 d P L 1 O31' O 0.3680 1.3957 0.3972 0.201(12) Uiso 0.50 1 d P L 2 O32' O 0.465(3) 1.421(3) 0.3769(19) 0.185(18) Uiso 0.50 1 d P L 2 O33 O 0.4464(15) 1.2969(14) 0.3646(10) 0.208(9) Uani 1 1 d . L . N12 N 0.2577(14) 0.3366(13) 0.0884(8) 0.126(6) Uiso 1 1 d . . . O34 O 0.3224(13) 0.3492(12) 0.0704(8) 0.165(7) Uiso 1 1 d . . . O35 O 0.2428(12) 0.2748(12) 0.0890(7) 0.153(6) Uiso 1 1 d . . . O36 O 0.1977(14) 0.3939(13) 0.0986(9) 0.178(8) Uiso 1 1 d . . . N13A N -0.0993 0.3195 0.1742 0.147 Uiso 0.33 1 d P M 1 O37A O -0.0430 0.3360 0.1798 0.201 Uiso 0.33 1 d P M 1 O38A O -0.1557 0.3212 0.2309 0.201 Uiso 0.33 1 d P M 1 O39A O -0.0898 0.3088 0.1365 0.201 Uiso 0.33 1 d P M 1 N13B N -0.0993 0.3195 0.1742 0.147 Uiso 0.33 1 d P N 2 O37B O -0.0430 0.3360 0.1798 0.201 Uiso 0.33 1 d P N 2 O38B O -0.1618 0.3311 0.1914 0.201 Uiso 0.33 1 d P N 2 O39B O -0.0898 0.3088 0.1365 0.201 Uiso 0.33 1 d P N 2 N13C N -0.0993 0.3195 0.1742 0.147 Uiso 0.33 1 d P O 3 O37C O -0.0430 0.3360 0.1798 0.201 Uiso 0.33 1 d P O 3 O38C O -0.1618 0.3311 0.1914 0.201 Uiso 0.33 1 d P O 3 O39C O -0.0760 0.2505 0.1367 0.201 Uiso 0.33 1 d P O 3 O1W O 0.0832(12) 1.2680(11) 0.0959(7) 0.157(7) Uani 1 1 d . . . H1WA H 0.1332 1.2723 0.0945 0.197 Uiso 1 1 d . . . H1WB H 0.0476 1.2897 0.1210 0.197 Uiso 1 1 d . . . O2W O 0.612(2) 1.257(2) 0.3292(14) 0.149(12) Uiso 0.50 1 d P . . H2WA H 0.5605 1.2688 0.3396 0.186 Uiso 0.50 1 d P . . H2WB H 0.6465 1.2825 0.3173 0.186 Uiso 0.50 1 d P . . 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 Nd1 0.0387(4) 0.0455(4) 0.0528(4) -0.0027(3) -0.0040(3) -0.0152(3) P1 0.050(2) 0.053(2) 0.054(2) 0.0020(17) -0.0012(18) -0.0111(17) P2 0.050(2) 0.049(2) 0.057(2) 0.0011(16) -0.0048(17) -0.0189(17) O1 0.042(6) 0.052(5) 0.062(6) -0.005(4) -0.009(4) -0.016(4) O2 0.061(6) 0.054(5) 0.064(6) -0.010(4) -0.018(5) -0.005(5) O3 0.043(6) 0.051(5) 0.069(6) -0.012(4) 0.010(4) -0.021(4) N1 0.045(7) 0.049(6) 0.057(7) -0.011(6) -0.006(6) -0.007(6) C1 0.045(9) 0.061(8) 0.048(8) -0.012(7) 0.000(7) -0.009(7) C2 0.047(9) 0.069(9) 0.053(8) -0.012(7) -0.003(7) -0.009(7) C3 0.057(10) 0.070(10) 0.061(9) -0.021(8) -0.006(8) -0.012(8) C4 0.065(10) 0.052(8) 0.054(8) -0.011(7) -0.002(8) -0.012(7) C5 0.045(8) 0.050(8) 0.051(8) -0.012(6) -0.005(7) -0.010(7) C6 0.065(10) 0.056(8) 0.057(8) -0.003(7) -0.007(7) -0.015(7) C7 0.037(8) 0.050(8) 0.068(9) -0.002(7) -0.006(7) -0.013(6) C8 0.037(8) 0.056(8) 0.057(8) 0.001(6) -0.011(7) -0.008(6) C9 0.054(11) 0.095(12) 0.076(11) -0.005(9) -0.013(9) 0.002(9) C10 0.091(16) 0.107(14) 0.087(13) 0.008(11) -0.030(12) -0.018(12) C11 0.054(11) 0.096(13) 0.097(14) -0.002(11) -0.001(11) -0.006(9) C12 0.060(12) 0.107(13) 0.066(10) -0.003(9) 0.016(9) -0.026(10) C13 0.064(11) 0.074(10) 0.049(8) -0.011(7) 0.006(7) -0.025(8) C14 0.065(11) 0.057(9) 0.074(11) 0.002(8) 0.016(9) -0.009(8) C15 0.113(17) 0.089(13) 0.097(15) 0.025(11) 0.019(13) -0.016(12) C16 0.26(4) 0.078(15) 0.115(19) 0.034(14) 0.08(2) -0.004(19) C17 0.32(5) 0.074(17) 0.23(4) -0.03(2) 0.16(4) -0.08(2) C18 0.14(2) 0.081(16) 0.25(4) -0.04(2) 0.07(2) -0.058(16) C19 0.108(17) 0.082(13) 0.140(19) -0.018(13) 0.022(14) -0.041(13) C20 0.071(11) 0.070(10) 0.058(9) -0.004(7) -0.005(8) -0.035(9) C21 0.077(12) 0.078(11) 0.081(11) 0.020(9) -0.023(9) -0.019(10) C22 0.093(15) 0.112(15) 0.094(14) 0.026(12) -0.047(12) -0.031(12) C23 0.21(3) 0.18(3) 0.069(15) 0.054(16) -0.059(18) -0.11(2) C24 0.36(5) 0.16(3) 0.051(13) 0.023(15) -0.01(2) -0.08(3) C25 0.21(3) 0.092(15) 0.070(13) -0.003(11) -0.009(15) 0.005(16) C26 0.061(10) 0.057(9) 0.061(9) -0.006(7) 0.002(7) -0.031(8) C27 0.042(10) 0.068(10) 0.106(13) -0.007(9) -0.013(9) -0.025(8) C28 0.057(13) 0.086(13) 0.136(17) -0.030(12) -0.020(11) -0.005(10) C29 0.060(13) 0.133(18) 0.131(17) -0.058(15) -0.014(12) -0.022(13) C30 0.066(14) 0.116(17) 0.18(2) -0.005(15) -0.029(14) -0.049(13) C31 0.075(14) 0.087(13) 0.155(19) 0.007(12) -0.024(13) -0.045(11) C32 0.060(11) 0.098(12) 0.085(11) -0.024(10) -0.018(9) -0.025(10) C33 0.070(14) 0.16(2) 0.142(19) -0.082(16) -0.020(13) -0.015(13) P3 0.041(2) 0.057(2) 0.068(2) -0.0125(18) -0.0032(18) -0.0142(17) P4 0.065(3) 0.057(2) 0.061(2) 0.0038(18) -0.015(2) -0.024(2) O4 0.043(6) 0.054(5) 0.072(6) -0.004(5) -0.017(5) -0.008(4) O5 0.035(5) 0.050(5) 0.072(6) -0.011(4) 0.003(4) -0.009(4) O6 0.088(8) 0.059(6) 0.057(6) 0.002(5) -0.022(5) -0.025(5) N2 0.048(8) 0.047(6) 0.066(8) 0.000(6) -0.012(7) -0.009(6) C34 0.052(10) 0.050(8) 0.068(10) -0.011(7) -0.010(8) -0.013(7) C35 0.042(10) 0.062(9) 0.084(11) -0.002(8) -0.007(8) -0.002(7) C36 0.053(11) 0.074(11) 0.125(16) 0.021(11) -0.025(12) -0.018(9) C37 0.061(12) 0.071(10) 0.082(11) 0.000(8) -0.034(10) -0.014(8) C38 0.073(12) 0.048(8) 0.084(12) 0.010(8) -0.011(10) -0.026(8) C39 0.036(8) 0.067(9) 0.087(11) -0.031(8) 0.010(8) -0.007(7) C40 0.071(11) 0.062(9) 0.064(9) 0.014(7) -0.024(8) -0.030(8) C41 0.024(7) 0.065(9) 0.068(9) -0.008(7) 0.007(7) -0.009(6) C42 0.060(12) 0.099(12) 0.079(11) -0.023(9) -0.003(9) -0.033(9) C43 0.034(10) 0.111(14) 0.104(14) -0.022(11) -0.002(9) -0.006(9) C44 0.053(12) 0.101(13) 0.114(15) 0.005(11) -0.021(11) -0.030(10) C45 0.070(13) 0.107(14) 0.097(13) -0.029(11) -0.012(11) -0.036(11) C46 0.054(11) 0.095(12) 0.090(12) -0.038(10) 0.009(9) -0.034(9) C47 0.050(10) 0.081(11) 0.068(9) -0.005(9) -0.005(8) -0.029(8) C48 0.079(13) 0.089(13) 0.075(12) 0.000(10) 0.002(9) -0.022(10) C49 0.12(2) 0.13(2) 0.109(18) 0.041(16) -0.017(15) -0.064(16) C50 0.112(18) 0.18(2) 0.065(12) -0.005(15) -0.019(12) -0.050(18) C51 0.16(2) 0.16(2) 0.103(18) -0.034(16) -0.029(17) -0.06(2) C52 0.113(16) 0.098(14) 0.084(13) -0.011(11) -0.031(12) -0.036(12) C53 0.061(11) 0.073(10) 0.074(10) -0.007(8) -0.013(9) -0.016(8) C54 0.070(12) 0.086(12) 0.088(12) -0.012(10) -0.005(9) -0.044(10) C55 0.128(19) 0.080(12) 0.092(14) -0.004(10) -0.015(13) -0.039(13) C56 0.092(16) 0.118(17) 0.118(17) -0.011(13) -0.007(14) -0.058(13) C57 0.12(2) 0.15(2) 0.13(2) -0.008(16) -0.058(16) -0.045(17) C58 0.082(14) 0.108(14) 0.096(13) 0.017(11) -0.031(11) -0.044(12) C59 0.062(10) 0.071(10) 0.061(9) -0.003(8) -0.015(8) -0.013(8) C60 0.14(2) 0.093(14) 0.083(13) 0.020(11) 0.024(13) -0.014(13) C61 0.14(2) 0.13(2) 0.12(2) 0.030(16) 0.031(17) -0.015(18) C62 0.109(19) 0.19(3) 0.073(14) 0.000(16) 0.008(13) -0.020(19) C63 0.109(19) 0.15(2) 0.100(16) -0.015(16) 0.015(14) -0.016(16) C64 0.109(17) 0.090(14) 0.114(16) -0.007(12) 0.031(14) -0.014(12) C65 0.069(15) 0.18(3) 0.14(2) -0.024(18) -0.035(14) -0.008(15) N3 0.061(10) 0.058(8) 0.076(8) -0.023(7) -0.003(7) -0.014(7) O7 0.043(6) 0.067(6) 0.083(7) -0.015(5) 0.009(5) -0.028(5) O8 0.070(9) 0.089(9) 0.204(16) -0.060(10) -0.002(9) -0.013(7) O9 0.041(6) 0.059(6) 0.063(6) -0.007(5) 0.004(5) -0.019(5) Nd2 0.0409(5) 0.0547(4) 0.0472(4) -0.0030(3) -0.0096(3) -0.0200(3) P5 0.051(2) 0.061(2) 0.059(2) -0.0089(17) -0.0059(18) -0.0274(19) P6 0.053(2) 0.072(2) 0.048(2) 0.0076(18) -0.0097(18) -0.021(2) O10 0.044(6) 0.081(7) 0.058(6) -0.019(5) -0.013(5) -0.019(5) O11 0.052(6) 0.065(6) 0.052(5) -0.012(4) 0.002(4) -0.028(5) O12 0.062(6) 0.063(6) 0.052(5) -0.005(4) -0.019(5) -0.003(5) N4 0.066(9) 0.075(8) 0.035(6) -0.012(6) -0.002(6) -0.032(7) C67 0.065(10) 0.073(10) 0.049(8) -0.014(7) -0.010(7) -0.032(8) C68 0.057(10) 0.100(12) 0.053(9) -0.018(8) -0.009(8) -0.028(9) C69 0.057(11) 0.097(12) 0.073(10) -0.009(9) -0.017(9) -0.034(10) C70 0.052(10) 0.105(13) 0.053(9) -0.008(8) -0.009(8) -0.018(9) C71 0.056(10) 0.077(10) 0.044(8) -0.017(7) -0.004(7) -0.017(8) C72 0.055(9) 0.062(9) 0.060(8) -0.011(7) -0.011(7) -0.024(7) C73 0.070(11) 0.082(11) 0.045(8) 0.002(7) -0.003(7) -0.028(9) C74 0.061(11) 0.082(11) 0.069(10) 0.005(8) -0.023(8) -0.045(9) C75 0.084(13) 0.056(10) 0.111(14) 0.014(10) -0.013(11) -0.025(10) C76 0.098(15) 0.060(11) 0.134(18) 0.012(11) -0.032(14) -0.030(10) C77 0.113(18) 0.095(15) 0.121(18) 0.035(13) -0.040(15) -0.061(14) C78 0.090(16) 0.127(18) 0.113(16) 0.021(14) -0.034(13) -0.041(14) C79 0.070(12) 0.108(14) 0.071(11) 0.004(10) -0.014(9) -0.021(10) C80 0.072(11) 0.078(10) 0.047(8) -0.005(7) -0.010(7) -0.038(9) C81 0.046(10) 0.067(10) 0.116(14) -0.025(9) -0.006(9) -0.015(8) C82 0.054(12) 0.085(13) 0.139(17) -0.006(12) -0.008(11) -0.018(10) C83 0.038(10) 0.118(16) 0.126(16) -0.001(13) -0.022(10) -0.025(11) C84 0.081(15) 0.102(15) 0.124(16) -0.026(12) 0.000(12) -0.064(13) C85 0.068(12) 0.071(11) 0.110(14) -0.018(9) -0.019(10) -0.030(9) C86 0.065(11) 0.084(11) 0.071(10) 0.015(9) -0.010(8) -0.032(9) C87 0.19(3) 0.114(17) 0.089(14) 0.012(13) -0.048(15) -0.082(18) C88 0.23(3) 0.119(19) 0.16(3) -0.015(18) -0.05(2) -0.11(2) C89 0.23(3) 0.14(2) 0.12(2) 0.052(18) -0.01(2) -0.11(2) C90 0.38(6) 0.17(3) 0.11(2) 0.02(2) -0.01(3) -0.17(4) C91 0.23(3) 0.14(2) 0.104(17) 0.015(15) 0.018(18) -0.11(2) C92 0.061(10) 0.068(9) 0.053(8) -0.003(7) -0.003(8) -0.023(8) C93 0.073(12) 0.082(11) 0.062(10) 0.002(8) 0.000(8) -0.035(9) C94 0.065(12) 0.091(13) 0.089(13) -0.011(10) 0.010(10) -0.023(10) C95 0.053(11) 0.090(12) 0.109(15) -0.031(11) -0.004(11) -0.003(9) C96 0.085(15) 0.121(16) 0.082(13) 0.003(11) -0.025(11) -0.009(12) C97 0.046(11) 0.131(16) 0.073(11) 0.011(10) -0.021(9) -0.021(10) C98 0.085(15) 0.128(16) 0.112(15) -0.004(13) -0.047(13) -0.051(13) C99 0.062(19) 0.57(8) 0.30(5) -0.29(5) 0.01(2) -0.09(3) P7 0.063(3) 0.059(2) 0.065(2) 0.0054(18) -0.025(2) -0.022(2) P8 0.050(3) 0.088(3) 0.067(3) -0.017(2) 0.001(2) -0.024(2) O13 0.044(6) 0.066(6) 0.073(6) -0.017(5) -0.009(5) -0.015(5) O14 0.066(7) 0.055(5) 0.070(6) -0.007(5) -0.030(5) -0.007(5) O15 0.045(6) 0.073(6) 0.068(6) -0.011(5) -0.004(5) -0.027(5) N5 0.033(7) 0.064(7) 0.091(10) -0.030(7) -0.011(7) -0.004(6) C100 0.085(14) 0.059(9) 0.089(12) -0.015(9) -0.038(11) -0.008(9) C101 0.056(12) 0.070(11) 0.129(16) -0.004(10) -0.035(12) -0.009(9) C102 0.056(12) 0.078(12) 0.122(16) -0.032(11) -0.015(12) -0.009(9) C103 0.044(11) 0.091(12) 0.101(13) -0.037(10) 0.002(9) -0.018(9) C104 0.046(10) 0.068(10) 0.092(12) -0.031(9) -0.019(9) -0.008(8) C105 0.072(11) 0.053(9) 0.089(11) 0.000(8) -0.025(9) -0.023(8) C106 0.057(10) 0.078(10) 0.081(11) -0.022(9) 0.007(9) -0.030(8) C107 0.065(10) 0.058(9) 0.069(9) 0.005(7) -0.023(8) -0.023(8) C108 0.101(14) 0.073(11) 0.080(11) 0.016(9) -0.021(10) -0.047(10) C109 0.090(15) 0.089(13) 0.113(15) 0.008(11) -0.015(12) -0.058(12) C110 0.096(16) 0.120(16) 0.110(15) 0.018(12) -0.036(12) -0.071(14) C111 0.14(2) 0.118(17) 0.17(2) 0.054(15) -0.112(18) -0.068(15) C112 0.078(13) 0.075(11) 0.128(15) 0.017(10) -0.060(12) -0.029(10) C113 0.091(14) 0.075(11) 0.078(11) 0.007(9) -0.033(10) -0.053(10) C114 0.094(15) 0.092(13) 0.082(12) -0.017(10) -0.004(11) -0.046(12) C115 0.16(2) 0.124(19) 0.116(18) -0.035(15) 0.039(18) -0.068(18) C116 0.20(3) 0.15(2) 0.080(15) -0.028(16) 0.034(18) -0.11(2) C117 0.20(3) 0.128(19) 0.074(14) 0.009(13) -0.019(16) -0.10(2) C118 0.111(16) 0.096(14) 0.098(14) 0.018(11) -0.046(13) -0.049(12) C119 0.048(11) 0.101(13) 0.105(14) -0.026(11) 0.001(10) -0.027(9) C120 0.045(11) 0.105(14) 0.133(17) -0.047(12) -0.009(10) -0.028(9) C121 0.099(18) 0.111(16) 0.17(2) -0.041(16) -0.047(17) -0.034(14) C122 0.069(17) 0.13(2) 0.24(4) -0.03(2) -0.02(2) -0.042(15) C123 0.049(15) 0.20(3) 0.20(3) -0.04(2) 0.007(16) -0.041(16) C124 0.083(17) 0.17(2) 0.119(18) 0.004(16) -0.022(14) -0.054(16) C125 0.062(11) 0.130(17) 0.053(10) -0.003(10) 0.010(8) -0.026(11) C126 0.074(14) 0.19(2) 0.062(12) -0.022(14) -0.014(10) -0.005(14) C127 0.082(16) 0.27(4) 0.068(15) -0.055(19) 0.010(13) -0.01(2) C128 0.14(3) 0.24(4) 0.079(17) 0.04(2) -0.013(16) -0.02(3) C129 0.30(5) 0.17(3) 0.16(3) 0.05(3) -0.07(3) -0.06(3) C130 0.20(3) 0.121(19) 0.108(18) 0.021(15) -0.054(18) -0.053(19) C131 0.045(12) 0.130(18) 0.18(2) -0.045(16) -0.027(13) -0.007(12) C132 0.060(16) 0.14(2) 0.35(5) 0.05(3) -0.07(2) -0.017(16) N6 0.054(9) 0.057(7) 0.068(8) -0.015(6) -0.018(7) -0.003(7) O16 0.046(6) 0.067(6) 0.080(7) -0.009(5) -0.016(6) -0.027(5) O17 0.046(6) 0.062(6) 0.064(6) -0.015(5) -0.009(5) -0.024(5) O18 0.091(10) 0.107(9) 0.122(10) -0.051(9) -0.015(8) -0.038(8) Nd3 0.1004(8) 0.0638(5) 0.0561(5) -0.0018(4) -0.0183(5) -0.0045(5) N7 0.104(13) 0.078(11) 0.069(10) -0.011(9) -0.023(9) 0.001(9) O19 0.148(13) 0.096(9) 0.070(8) -0.001(7) -0.052(8) -0.012(9) O20 0.122(11) 0.076(8) 0.078(8) -0.017(6) -0.035(8) 0.007(7) O21 0.150(15) 0.107(11) 0.121(12) 0.005(9) -0.049(11) 0.031(10) N8 0.113(13) 0.086(11) 0.062(10) 0.007(9) -0.027(9) -0.028(10) O22 0.141(12) 0.060(7) 0.074(8) 0.003(6) -0.031(8) -0.012(7) O23 0.210(18) 0.099(10) 0.060(7) -0.017(7) -0.038(9) 0.036(11) O24 0.163(15) 0.135(12) 0.074(9) -0.004(8) -0.040(9) -0.041(11) N9 0.18(2) 0.090(14) 0.111(16) -0.038(13) 0.016(17) 0.000(14) O25 0.25(3) 0.147(16) 0.127(14) -0.074(13) -0.076(16) 0.055(15) O26 0.21(2) 0.137(14) 0.070(9) -0.021(9) -0.024(11) 0.042(14) O27 0.20(2) 0.177(18) 0.160(17) -0.082(15) 0.016(15) 0.038(16) N10 0.121(18) 0.098(14) 0.110(16) -0.017(12) -0.024(14) -0.031(12) O28 0.153(17) 0.20(2) 0.136(15) 0.058(14) -0.034(13) -0.088(16) O29 0.181(17) 0.130(13) 0.123(12) 0.046(11) -0.067(12) -0.082(12) O30 0.147(17) 0.164(17) 0.162(17) -0.049(13) 0.021(13) -0.074(14) O33 0.20(2) 0.18(2) 0.23(2) -0.027(18) -0.008(19) -0.059(18) O1W 0.20(2) 0.166(16) 0.117(12) -0.032(11) -0.060(13) -0.043(14) _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 Nd1 O3 2.357(8) . ? Nd1 O2 2.377(9) . ? Nd1 O5 2.380(8) . ? Nd1 O6 2.400(9) . ? Nd1 O4 2.447(9) . ? Nd1 O1 2.454(9) . ? Nd1 O9 2.538(9) . ? Nd1 O7 2.551(9) . ? Nd1 N3 2.946(13) . ? P1 O2 1.500(10) . ? P1 C14 1.781(9) . ? P1 C8 1.790(8) . ? P1 C6 1.799(14) . ? P2 O3 1.508(9) . ? P2 C26 1.763(8) . ? P2 C20 1.764(8) . ? P2 C7 1.789(14) . ? O1 N1 1.336(14) . ? N1 C1 1.325(17) . ? N1 C5 1.358(16) . ? C1 C2 1.39(2) . ? C1 C6 1.520(19) . ? C2 C3 1.40(2) . ? C2 H2 0.9300 . ? C3 C4 1.37(2) . ? C3 C32 1.50(2) . ? C4 C5 1.380(19) . ? C4 H4 0.9300 . ? C5 C7 1.493(18) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.3900 . ? C8 C13 1.3900 . ? C9 C10 1.3900 . ? C9 H9 0.9300 . ? C10 C11 1.3900 . ? C10 H10 0.9300 . ? C11 C12 1.3900 . ? C11 H11 0.9300 . ? C12 C13 1.3900 . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C15 1.3900 . ? C14 C19 1.3900 . ? C15 C16 1.3900 . ? C15 H15 0.9300 . ? C16 C17 1.3900 . ? C16 H16 0.9300 . ? C17 C18 1.3900 . ? C17 H17 0.9300 . ? C18 C19 1.3900 . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C21 1.3900 . ? C20 C25 1.3900 . ? C21 C22 1.3900 . ? C21 H21 0.9300 . ? C22 C23 1.3900 . ? C22 H22 0.9300 . ? C23 C24 1.3900 . ? C23 H23 0.9300 . ? C24 C25 1.3900 . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C27 H27 0.9300 . ? C28 C29 1.3900 . ? C28 H28 0.9300 . ? C29 C30 1.3900 . ? C29 H29 0.9300 . ? C30 C31 1.3900 . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 C33 1.46(2) . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? P3 O5 1.500(9) . ? P3 C47 1.767(9) . ? P3 C39 1.795(15) . ? P3 C41 1.798(8) . ? P4 O6 1.489(10) . ? P4 C53 1.761(9) . ? P4 C59 1.767(9) . ? P4 C40 1.825(15) . ? O4 N2 1.322(14) . ? N2 C34 1.355(18) . ? N2 C38 1.376(19) . ? C34 C35 1.32(2) . ? C34 C39 1.52(2) . ? C35 C36 1.36(2) . ? C35 H35 0.9300 . ? C36 C37 1.42(2) . ? C36 C65 1.54(3) . ? C37 C38 1.37(2) . ? C37 H37 0.9300 . ? C38 C40 1.49(2) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C41 C42 1.3900 . ? C41 C46 1.3900 . ? C42 C43 1.3900 . ? C42 H42 0.9300 . ? C43 C44 1.3900 . ? C43 H43 0.9300 . ? C44 C45 1.3900 . ? C44 H44 0.9300 . ? C45 C46 1.3900 . ? C45 H45 0.9300 . ? C46 H46 0.9300 . ? C47 C48 1.3900 . ? C47 C52 1.3900 . ? C48 C49 1.3900 . ? C48 H48 0.9300 . ? C49 C50 1.3900 . ? C49 H49 0.9300 . ? C50 C51 1.3900 . ? C50 H50 0.9300 . ? C51 C52 1.3900 . ? C51 H51 0.9300 . ? C52 H52 0.9300 . ? C53 C54 1.3900 . ? C53 C58 1.3900 . ? C54 C55 1.3900 . ? C54 H54 0.9300 . ? C55 C56 1.3900 . ? C55 H55 0.9300 . ? C56 C57 1.3900 . ? C56 H56 0.9300 . ? C57 C58 1.3900 . ? C57 H57 0.9300 . ? C58 H58 0.9300 . ? C59 C60 1.3900 . ? C59 C64 1.3900 . ? C60 C61 1.3900 . ? C60 H60 0.9300 . ? C61 C62 1.3900 . ? C61 H61 0.9300 . ? C62 C63 1.3900 . ? C62 H62 0.9300 . ? C63 C64 1.3900 . ? C63 H63 0.9300 . ? C64 H64 0.9300 . ? C65 C66 1.33(7) . ? C65 C66' 1.55(10) . ? C65 H65A 0.98(3) . ? C65 H65B 0.99(3) . ? C65 H65C 1.00(3) . ? C65 H65D 0.96(3) . ? C66 H65D 0.88(7) . ? C66 H66A 0.99(7) . ? C66 H66B 0.92(7) . ? C66 H66C 0.94(7) . ? C66' H65A 1.04(10) . ? C66' H66B 1.57(10) . ? C66' H66D 1.01(10) . ? C66' H66E 0.99(10) . ? C66' H66F 0.80(9) . ? N3 O8 1.216(16) . ? N3 O7 1.250(14) . ? N3 O9 1.269(14) . ? Nd2 O11 2.375(8) . ? Nd2 O15 2.382(9) . ? Nd2 O14 2.382(9) . ? Nd2 O12 2.406(9) . ? Nd2 O10 2.432(9) . ? Nd2 O13 2.438(9) . ? Nd2 O17 2.522(9) . ? Nd2 O16 2.560(9) . ? Nd2 N6 2.931(13) . ? P5 O11 1.507(9) . ? P5 C80 1.779(8) . ? P5 C74 1.794(9) . ? P5 C72 1.807(14) . ? P6 O12 1.477(9) . ? P6 C86 1.777(10) . ? P6 C92 1.780(9) . ? P6 C73 1.804(15) . ? O10 N4 1.328(14) . ? N4 C67 1.344(17) . ? N4 C71 1.361(18) . ? C67 C68 1.38(2) . ? C67 C72 1.506(19) . ? C68 C69 1.38(2) . ? C68 H68 0.9300 . ? C69 C70 1.36(2) . ? C69 C98 1.56(2) . ? C70 C71 1.40(2) . ? C70 H70 0.9300 . ? C71 C73 1.45(2) . ? C72 H72A 0.9700 . ? C72 H72B 0.9700 . ? C73 H73A 0.9700 . ? C73 H73B 0.9700 . ? C74 C75 1.3900 . ? C74 C79 1.3900 . ? C75 C76 1.3900 . ? C75 H75 0.9300 . ? C76 C77 1.3900 . ? C76 H76 0.9300 . ? C77 C78 1.3900 . ? C77 H77 0.9300 . ? C78 C79 1.3900 . ? C78 H78 0.9300 . ? C79 H79 0.9300 . ? C80 C81 1.3900 . ? C80 C85 1.3900 . ? C81 C82 1.3900 . ? C81 H81 0.9300 . ? C82 C83 1.3900 . ? C82 H82 0.9300 . ? C83 C84 1.3900 . ? C83 H83 0.9300 . ? C84 C85 1.3900 . ? C84 H84 0.9300 . ? C85 H85 0.9300 . ? C86 C87 1.3900 . ? C86 C91 1.3900 . ? C87 C88 1.3900 . ? C87 H87 0.9300 . ? C88 C89 1.3900 . ? C88 H88 0.9300 . ? C89 C90 1.3900 . ? C89 H89 0.9300 . ? C90 C91 1.3900 . ? C90 H90 0.9300 . ? C91 H91 0.9300 . ? C92 C93 1.3900 . ? C92 C97 1.3900 . ? C93 C94 1.3900 . ? C93 H93 0.9300 . ? C94 C95 1.3900 . ? C94 H94 0.9300 . ? C95 C96 1.3900 . ? C95 H95 0.9300 . ? C96 C97 1.3900 . ? C96 H96 0.9300 . ? C97 H97 0.9300 . ? C98 C99 1.37(3) . ? C98 H98A 0.9700 . ? C98 H98B 0.9700 . ? C99 H99A 0.9600 . ? C99 H99B 0.9600 . ? C99 H99C 0.9600 . ? P7 O14 1.498(9) . ? P7 C113 1.787(10) . ? P7 C107 1.791(8) . ? P7 C105 1.798(15) . ? P8 O15 1.507(10) . ? P8 C125 1.757(11) . ? P8 C119 1.772(10) . ? P8 C106 1.813(15) . ? O13 N5 1.348(14) . ? N5 C100 1.368(19) . ? N5 C104 1.40(2) . ? C100 C101 1.37(2) . ? C100 C105 1.49(2) . ? C101 C102 1.34(2) . ? C101 H101 0.9300 . ? C102 C103 1.44(3) . ? C102 C131 1.48(2) . ? C103 C104 1.35(2) . ? C103 H103 0.9300 . ? C104 C106 1.43(2) . ? C105 H10A 0.9700 . ? C105 H10B 0.9700 . ? C106 H10C 0.9700 . ? C106 H10D 0.9700 . ? C107 C108 1.3900 . ? C107 C112 1.3900 . ? C108 C109 1.3900 . ? C108 H108 0.9300 . ? C109 C110 1.3900 . ? C109 H109 0.9300 . ? C110 C111 1.3900 . ? C110 H110 0.9300 . ? C111 C112 1.3900 . ? C111 H111 0.9300 . ? C112 H112 0.9300 . ? C113 C114 1.3900 . ? C113 C118 1.3900 . ? C114 C115 1.3900 . ? C114 H114 0.9300 . ? C115 C116 1.3900 . ? C115 H115 0.9300 . ? C116 C117 1.3900 . ? C116 H116 0.9300 . ? C117 C118 1.3900 . ? C117 H117 0.9300 . ? C118 H118 0.9300 . ? C119 C120 1.3900 . ? C119 C124 1.3900 . ? C120 C121 1.3900 . ? C120 H120 0.9300 . ? C121 C122 1.3900 . ? C121 H121 0.9300 . ? C122 C123 1.3900 . ? C122 H122 0.9300 . ? C123 C124 1.3900 . ? C123 H123 0.9300 . ? C124 H124 0.9300 . ? C125 C126 1.3900 . ? C125 C130 1.3900 . ? C126 C127 1.3900 . ? C126 H126 0.9300 . ? C127 C128 1.3900 . ? C127 H127 0.9300 . ? C128 C129 1.3900 . ? C128 H128 0.9300 . ? C129 C130 1.3900 . ? C129 H129 0.9300 . ? C130 H130 0.9300 . ? C131 C132 1.40(3) . ? C131 H13A 0.9700 . ? C131 H13B 0.9700 . ? C132 H13C 0.9600 . ? C132 H13D 0.9600 . ? C132 H13E 0.9600 . ? N6 O17 1.232(14) . ? N6 O18 1.252(15) . ? N6 O16 1.291(15) . ? Nd3 O26 2.465(15) . ? Nd3 O22 2.477(11) . ? Nd3 O25 2.482(18) . ? Nd3 O31 2.4882(13) . ? Nd3 O29 2.503(16) . ? Nd3 O19 2.515(12) . ? Nd3 O20 2.517(11) . ? Nd3 O23 2.524(12) . ? Nd3 O31' 2.5400(13) . ? Nd3 O33 2.55(2) . ? Nd3 O28 2.553(16) . ? Nd3 N11 2.8414(15) . ? N7 O21 1.188(18) . ? N7 O19 1.235(17) . ? N7 O20 1.239(17) . ? N8 O24 1.217(17) . ? N8 O23 1.218(18) . ? N8 O22 1.244(18) . ? N9 O27 1.21(2) . ? N9 O25 1.21(3) . ? N9 O26 1.26(3) . ? N10 O29 1.19(2) . ? N10 O30 1.20(2) . ? N10 O28 1.28(2) . ? N11 O33 1.12(2) . ? N11 O32 1.25(5) . ? N11 O31 1.3339(6) . ? N11' O31' 0.8984(4) . ? N11' O32' 1.23(5) . ? N11' O33 1.52(2) . ? N12 O35 1.22(2) . ? N12 O34 1.22(2) . ? N12 O36 1.25(3) . ? N13A O39A 0.9873 . ? N13A O37A 1.1777 . ? N13A O38A 1.5694 . ? O37A O39A 1.7474 . ? N13B O39B 0.9873 . ? N13B O38B 1.0689 . ? N13B O37B 1.1777 . ? O37B O39B 1.7474 . ? O38B O39B 1.6891 . ? N13C O38C 1.0689 . ? N13C O37C 1.1777 . ? N13C O39C 1.6026 . ? O1W H1WA 0.91(2) . ? O1W H1WB 0.849(19) . ? O2W H2WA 0.86(4) . ? O2W H2WB 0.85(4) . ? 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 O3 Nd1 O2 101.2(3) . . ? O3 Nd1 O5 153.2(3) . . ? O2 Nd1 O5 87.8(3) . . ? O3 Nd1 O6 88.8(3) . . ? O2 Nd1 O6 141.2(3) . . ? O5 Nd1 O6 100.0(3) . . ? O3 Nd1 O4 81.0(3) . . ? O2 Nd1 O4 144.6(3) . . ? O5 Nd1 O4 77.3(3) . . ? O6 Nd1 O4 73.8(3) . . ? O3 Nd1 O1 76.7(3) . . ? O2 Nd1 O1 73.1(3) . . ? O5 Nd1 O1 82.0(3) . . ? O6 Nd1 O1 145.4(3) . . ? O4 Nd1 O1 73.1(3) . . ? O3 Nd1 O9 131.5(3) . . ? O2 Nd1 O9 73.5(3) . . ? O5 Nd1 O9 75.1(3) . . ? O6 Nd1 O9 71.9(3) . . ? O4 Nd1 O9 130.8(3) . . ? O1 Nd1 O9 140.0(3) . . ? O3 Nd1 O7 81.8(3) . . ? O2 Nd1 O7 71.6(3) . . ? O5 Nd1 O7 124.9(3) . . ? O6 Nd1 O7 72.9(3) . . ? O4 Nd1 O7 142.6(3) . . ? O1 Nd1 O7 133.8(3) . . ? O9 Nd1 O7 50.3(3) . . ? O3 Nd1 N3 106.6(3) . . ? O2 Nd1 N3 69.9(3) . . ? O5 Nd1 N3 100.1(3) . . ? O6 Nd1 N3 71.3(3) . . ? O4 Nd1 N3 144.0(3) . . ? O1 Nd1 N3 142.8(3) . . ? O9 Nd1 N3 25.4(3) . . ? O7 Nd1 N3 25.0(3) . . ? O2 P1 C14 111.1(6) . . ? O2 P1 C8 109.5(5) . . ? C14 P1 C8 109.2(5) . . ? O2 P1 C6 113.0(6) . . ? C14 P1 C6 105.2(6) . . ? C8 P1 C6 108.7(6) . . ? O3 P2 C26 109.2(5) . . ? O3 P2 C20 114.2(6) . . ? C26 P2 C20 108.1(5) . . ? O3 P2 C7 111.2(6) . . ? C26 P2 C7 107.3(6) . . ? C20 P2 C7 106.5(6) . . ? N1 O1 Nd1 133.8(7) . . ? P1 O2 Nd1 148.2(6) . . ? P2 O3 Nd1 140.6(5) . . ? C1 N1 O1 119.2(11) . . ? C1 N1 C5 122.7(12) . . ? O1 N1 C5 118.1(11) . . ? N1 C1 C2 119.0(13) . . ? N1 C1 C6 119.3(13) . . ? C2 C1 C6 121.7(13) . . ? C1 C2 C3 120.8(13) . . ? C1 C2 H2 119.6 . . ? C3 C2 H2 119.6 . . ? C4 C3 C2 117.3(14) . . ? C4 C3 C32 122.6(15) . . ? C2 C3 C32 120.1(14) . . ? C3 C4 C5 121.3(14) . . ? C3 C4 H4 119.3 . . ? C5 C4 H4 119.3 . . ? N1 C5 C4 118.7(12) . . ? N1 C5 C7 119.3(12) . . ? C4 C5 C7 121.8(12) . . ? C1 C6 P1 112.1(10) . . ? C1 C6 H6A 109.2 . . ? P1 C6 H6A 109.2 . . ? C1 C6 H6B 109.2 . . ? P1 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? C5 C7 P2 110.9(9) . . ? C5 C7 H7A 109.5 . . ? P2 C7 H7A 109.5 . . ? C5 C7 H7B 109.5 . . ? P2 C7 H7B 109.5 . . ? H7A C7 H7B 108.0 . . ? C9 C8 C13 120.0 . . ? C9 C8 P1 122.2(6) . . ? C13 C8 P1 117.8(6) . . ? C10 C9 C8 120.0 . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 H10 120.0 . . ? C11 C10 H10 120.0 . . ? C10 C11 C12 120.0 . . ? C10 C11 H11 120.0 . . ? C12 C11 H11 120.0 . . ? C13 C12 C11 120.0 . . ? C13 C12 H12 120.0 . . ? C11 C12 H12 120.0 . . ? C12 C13 C8 120.0 . . ? C12 C13 H13 120.0 . . ? C8 C13 H13 120.0 . . ? C15 C14 C19 120.0 . . ? C15 C14 P1 121.7(8) . . ? C19 C14 P1 118.3(8) . . ? C14 C15 C16 120.0 . . ? C14 C15 H15 120.0 . . ? C16 C15 H15 120.0 . . ? C17 C16 C15 120.0 . . ? C17 C16 H16 120.0 . . ? C15 C16 H16 120.0 . . ? C16 C17 C18 120.0 . . ? C16 C17 H17 120.0 . . ? C18 C17 H17 120.0 . . ? C17 C18 C19 120.0 . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C18 C19 C14 120.0 . . ? C18 C19 H19 120.0 . . ? C14 C19 H19 120.0 . . ? C21 C20 C25 120.0 . . ? C21 C20 P2 123.3(7) . . ? C25 C20 P2 116.6(7) . . ? C20 C21 C22 120.0 . . ? C20 C21 H21 120.0 . . ? C22 C21 H21 120.0 . . ? C21 C22 C23 120.0 . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 120.0 . . ? C24 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C25 C24 C23 120.0 . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C24 C25 C20 120.0 . . ? C24 C25 H25 120.0 . . ? C20 C25 H25 120.0 . . ? C27 C26 C31 120.0 . . ? C27 C26 P2 118.7(6) . . ? C31 C26 P2 121.1(6) . . ? C26 C27 C28 120.0 . . ? C26 C27 H27 120.0 . . ? C28 C27 H27 120.0 . . ? C29 C28 C27 120.0 . . ? C29 C28 H28 120.0 . . ? C27 C28 H28 120.0 . . ? C30 C29 C28 120.0 . . ? C30 C29 H29 120.0 . . ? C28 C29 H29 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 H30 120.0 . . ? C29 C30 H30 120.0 . . ? C30 C31 C26 120.0 . . ? C30 C31 H31 120.0 . . ? C26 C31 H31 120.0 . . ? C33 C32 C3 113.0(14) . . ? C33 C32 H32A 109.0 . . ? C3 C32 H32A 109.0 . . ? C33 C32 H32B 109.0 . . ? C3 C32 H32B 109.0 . . ? H32A C32 H32B 107.8 . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? O5 P3 C47 113.0(6) . . ? O5 P3 C39 110.4(6) . . ? C47 P3 C39 109.1(7) . . ? O5 P3 C41 109.5(5) . . ? C47 P3 C41 106.7(5) . . ? C39 P3 C41 107.8(6) . . ? O6 P4 C53 109.2(6) . . ? O6 P4 C59 112.9(6) . . ? C53 P4 C59 108.5(6) . . ? O6 P4 C40 111.8(6) . . ? C53 P4 C40 106.2(7) . . ? C59 P4 C40 107.9(6) . . ? N2 O4 Nd1 130.3(7) . . ? P3 O5 Nd1 137.5(5) . . ? P4 O6 Nd1 148.3(6) . . ? O4 N2 C34 121.2(12) . . ? O4 N2 C38 118.7(12) . . ? C34 N2 C38 120.1(13) . . ? C35 C34 N2 119.7(14) . . ? C35 C34 C39 124.4(14) . . ? N2 C34 C39 115.9(13) . . ? C34 C35 C36 124.0(16) . . ? C34 C35 H35 118.0 . . ? C36 C35 H35 118.0 . . ? C35 C36 C37 116.6(15) . . ? C35 C36 C65 123.5(19) . . ? C37 C36 C65 119.8(19) . . ? C38 C37 C36 119.7(16) . . ? C38 C37 H37 120.2 . . ? C36 C37 H37 120.2 . . ? C37 C38 N2 119.9(15) . . ? C37 C38 C40 122.3(16) . . ? N2 C38 C40 117.8(14) . . ? C34 C39 P3 108.5(10) . . ? C34 C39 H39A 110.0 . . ? P3 C39 H39A 110.0 . . ? C34 C39 H39B 110.0 . . ? P3 C39 H39B 110.0 . . ? H39A C39 H39B 108.4 . . ? C38 C40 P4 111.1(10) . . ? C38 C40 H40A 109.4 . . ? P4 C40 H40A 109.4 . . ? C38 C40 H40B 109.4 . . ? P4 C40 H40B 109.4 . . ? H40A C40 H40B 108.0 . . ? C42 C41 C46 120.0 . . ? C42 C41 P3 122.0(6) . . ? C46 C41 P3 117.8(6) . . ? C41 C42 C43 120.0 . . ? C41 C42 H42 120.0 . . ? C43 C42 H42 120.0 . . ? C42 C43 C44 120.0 . . ? C42 C43 H43 120.0 . . ? C44 C43 H43 120.0 . . ? C45 C44 C43 120.0 . . ? C45 C44 H44 120.0 . . ? C43 C44 H44 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C41 120.0 . . ? C45 C46 H46 120.0 . . ? C41 C46 H46 120.0 . . ? C48 C47 C52 120.0 . . ? C48 C47 P3 116.7(8) . . ? C52 C47 P3 123.3(8) . . ? C49 C48 C47 120.0 . . ? C49 C48 H48 120.0 . . ? C47 C48 H48 120.0 . . ? C50 C49 C48 120.0 . . ? C50 C49 H49 120.0 . . ? C48 C49 H49 120.0 . . ? C51 C50 C49 120.0 . . ? C51 C50 H50 120.0 . . ? C49 C50 H50 120.0 . . ? C50 C51 C52 120.0 . . ? C50 C51 H51 120.0 . . ? C52 C51 H51 120.0 . . ? C51 C52 C47 120.0 . . ? C51 C52 H52 120.0 . . ? C47 C52 H52 120.0 . . ? C54 C53 C58 120.0 . . ? C54 C53 P4 118.9(7) . . ? C58 C53 P4 121.0(7) . . ? C53 C54 C55 120.0 . . ? C53 C54 H54 120.0 . . ? C55 C54 H54 120.0 . . ? C56 C55 C54 120.0 . . ? C56 C55 H55 120.0 . . ? C54 C55 H55 120.0 . . ? C55 C56 C57 120.0 . . ? C55 C56 H56 120.0 . . ? C57 C56 H56 120.0 . . ? C58 C57 C56 120.0 . . ? C58 C57 H57 120.0 . . ? C56 C57 H57 120.0 . . ? C57 C58 C53 120.0 . . ? C57 C58 H58 120.0 . . ? C53 C58 H58 120.0 . . ? C60 C59 C64 120.0 . . ? C60 C59 P4 123.6(7) . . ? C64 C59 P4 116.4(7) . . ? C59 C60 C61 120.0 . . ? C59 C60 H60 120.0 . . ? C61 C60 H60 120.0 . . ? C60 C61 C62 120.0 . . ? C60 C61 H61 120.0 . . ? C62 C61 H61 120.0 . . ? C63 C62 C61 120.0 . . ? C63 C62 H62 120.0 . . ? C61 C62 H62 120.0 . . ? C62 C63 C64 120.0 . . ? C62 C63 H63 120.0 . . ? C64 C63 H63 120.0 . . ? C63 C64 C59 120.0 . . ? C63 C64 H64 120.0 . . ? C59 C64 H64 120.0 . . ? C66 C65 C36 107(4) . . ? C66 C65 C66' 72(4) . . ? C36 C65 C66' 114(4) . . ? C66 C65 H65A 111(4) . . ? C36 C65 H65A 113(2) . . ? C66' C65 H65A 41(4) . . ? C66 C65 H65B 111(4) . . ? C36 C65 H65B 111(2) . . ? C66' C65 H65B 132(4) . . ? H65A C65 H65B 104(3) . . ? C66 C65 H65C 139(4) . . ? C36 C65 H65C 109(2) . . ? C66' C65 H65C 111(4) . . ? H65A C65 H65C 73(2) . . ? H65B C65 H65C 35.6(10) . . ? C66 C65 H65D 42(3) . . ? C36 C65 H65D 112(2) . . ? C66' C65 H65D 107(4) . . ? H65A C65 H65D 133(2) . . ? H65B C65 H65D 70.9(17) . . ? H65C C65 H65D 104(2) . . ? C65 C66 H65D 46(4) . . ? C65 C66 H66A 108(6) . . ? H65D C66 H66A 91(6) . . ? C65 C66 H66B 108(6) . . ? H65D C66 H66B 152(9) . . ? H66A C66 H66B 110(7) . . ? C65 C66 H66C 108(6) . . ? H65D C66 H66C 73(5) . . ? H66A C66 H66C 109(7) . . ? H66B C66 H66C 114(7) . . ? C65 C66' H65A 39(4) . . ? C65 C66' H66B 72(4) . . ? H65A C66' H66B 111(8) . . ? C65 C66' H66D 100(7) . . ? H65A C66' H66D 89(7) . . ? H66B C66' H66D 113(7) . . ? C65 C66' H66E 100(7) . . ? H65A C66' H66E 67(6) . . ? H66B C66' H66E 143(9) . . ? H66D C66' H66E 104(9) . . ? C65 C66' H66F 108(9) . . ? H65A C66' H66F 143(10) . . ? H66B C66' H66F 38(5) . . ? H66D C66' H66F 119(10) . . ? H66E C66' H66F 122(10) . . ? O8 N3 O7 122.8(13) . . ? O8 N3 O9 118.7(13) . . ? O7 N3 O9 118.5(11) . . ? O8 N3 Nd1 177.3(12) . . ? O7 N3 Nd1 59.6(7) . . ? O9 N3 Nd1 59.0(6) . . ? N3 O7 Nd1 95.5(8) . . ? N3 O9 Nd1 95.6(7) . . ? O11 Nd2 O15 154.0(3) . . ? O11 Nd2 O14 90.2(3) . . ? O15 Nd2 O14 100.4(3) . . ? O11 Nd2 O12 99.3(3) . . ? O15 Nd2 O12 87.2(3) . . ? O14 Nd2 O12 141.5(3) . . ? O11 Nd2 O10 76.1(3) . . ? O15 Nd2 O10 81.5(3) . . ? O14 Nd2 O10 143.7(3) . . ? O12 Nd2 O10 74.7(3) . . ? O11 Nd2 O13 83.5(3) . . ? O15 Nd2 O13 77.1(3) . . ? O14 Nd2 O13 73.1(3) . . ? O12 Nd2 O13 144.8(3) . . ? O10 Nd2 O13 72.0(3) . . ? O11 Nd2 O17 75.1(3) . . ? O15 Nd2 O17 130.7(3) . . ? O14 Nd2 O17 72.7(3) . . ? O12 Nd2 O17 73.9(3) . . ? O10 Nd2 O17 132.7(3) . . ? O13 Nd2 O17 139.2(3) . . ? O11 Nd2 O16 125.6(3) . . ? O15 Nd2 O16 80.5(3) . . ? O14 Nd2 O16 70.7(3) . . ? O12 Nd2 O16 73.5(3) . . ? O10 Nd2 O16 143.9(3) . . ? O13 Nd2 O16 132.6(3) . . ? O17 Nd2 O16 50.7(3) . . ? O11 Nd2 N6 99.6(3) . . ? O15 Nd2 N6 106.4(4) . . ? O14 Nd2 N6 68.9(3) . . ? O12 Nd2 N6 72.7(3) . . ? O10 Nd2 N6 145.9(3) . . ? O13 Nd2 N6 141.8(3) . . ? O17 Nd2 N6 24.7(3) . . ? O16 Nd2 N6 26.1(3) . . ? O11 P5 C80 110.0(5) . . ? O11 P5 C74 113.0(5) . . ? C80 P5 C74 107.9(5) . . ? O11 P5 C72 110.5(6) . . ? C80 P5 C72 107.2(6) . . ? C74 P5 C72 108.1(6) . . ? O12 P6 C86 113.3(6) . . ? O12 P6 C92 110.4(5) . . ? C86 P6 C92 107.4(6) . . ? O12 P6 C73 112.7(6) . . ? C86 P6 C73 107.2(6) . . ? C92 P6 C73 105.5(7) . . ? N4 O10 Nd2 130.6(7) . . ? P5 O11 Nd2 137.8(5) . . ? P6 O12 Nd2 147.0(6) . . ? O10 N4 C67 120.2(12) . . ? O10 N4 C71 117.4(12) . . ? C67 N4 C71 122.3(13) . . ? N4 C67 C68 120.3(14) . . ? N4 C67 C72 118.2(13) . . ? C68 C67 C72 121.4(14) . . ? C69 C68 C67 120.1(16) . . ? C69 C68 H68 119.9 . . ? C67 C68 H68 119.9 . . ? C70 C69 C68 117.6(15) . . ? C70 C69 C98 119.2(16) . . ? C68 C69 C98 123.2(16) . . ? C69 C70 C71 123.4(15) . . ? C69 C70 H70 118.3 . . ? C71 C70 H70 118.3 . . ? N4 C71 C70 116.2(14) . . ? N4 C71 C73 120.7(14) . . ? C70 C71 C73 123.1(15) . . ? C67 C72 P5 107.4(10) . . ? C67 C72 H72A 110.2 . . ? P5 C72 H72A 110.2 . . ? C67 C72 H72B 110.2 . . ? P5 C72 H72B 110.2 . . ? H72A C72 H72B 108.5 . . ? C71 C73 P6 113.2(10) . . ? C71 C73 H73A 108.9 . . ? P6 C73 H73A 108.9 . . ? C71 C73 H73B 108.9 . . ? P6 C73 H73B 108.9 . . ? H73A C73 H73B 107.8 . . ? C75 C74 C79 120.0 . . ? C75 C74 P5 123.3(7) . . ? C79 C74 P5 116.4(7) . . ? C74 C75 C76 120.0 . . ? C74 C75 H75 120.0 . . ? C76 C75 H75 120.0 . . ? C75 C76 C77 120.0 . . ? C75 C76 H76 120.0 . . ? C77 C76 H76 120.0 . . ? C76 C77 C78 120.0 . . ? C76 C77 H77 120.0 . . ? C78 C77 H77 120.0 . . ? C79 C78 C77 120.0 . . ? C79 C78 H78 120.0 . . ? C77 C78 H78 120.0 . . ? C78 C79 C74 120.0 . . ? C78 C79 H79 120.0 . . ? C74 C79 H79 120.0 . . ? C81 C80 C85 120.0 . . ? C81 C80 P5 118.5(6) . . ? C85 C80 P5 121.3(6) . . ? C82 C81 C80 120.0 . . ? C82 C81 H81 120.0 . . ? C80 C81 H81 120.0 . . ? C81 C82 C83 120.0 . . ? C81 C82 H82 120.0 . . ? C83 C82 H82 120.0 . . ? C84 C83 C82 120.0 . . ? C84 C83 H83 120.0 . . ? C82 C83 H83 120.0 . . ? C83 C84 C85 120.0 . . ? C83 C84 H84 120.0 . . ? C85 C84 H84 120.0 . . ? C84 C85 C80 120.0 . . ? C84 C85 H85 120.0 . . ? C80 C85 H85 120.0 . . ? C87 C86 C91 120.0 . . ? C87 C86 P6 116.9(8) . . ? C91 C86 P6 123.1(8) . . ? C86 C87 C88 120.0 . . ? C86 C87 H87 120.0 . . ? C88 C87 H87 120.0 . . ? C87 C88 C89 120.0 . . ? C87 C88 H88 120.0 . . ? C89 C88 H88 120.0 . . ? C90 C89 C88 120.0 . . ? C90 C89 H89 120.0 . . ? C88 C89 H89 120.0 . . ? C89 C90 C91 120.0 . . ? C89 C90 H90 120.0 . . ? C91 C90 H90 120.0 . . ? C90 C91 C86 120.0 . . ? C90 C91 H91 120.0 . . ? C86 C91 H91 120.0 . . ? C93 C92 C97 120.0 . . ? C93 C92 P6 119.0(6) . . ? C97 C92 P6 120.8(6) . . ? C94 C93 C92 120.0 . . ? C94 C93 H93 120.0 . . ? C92 C93 H93 120.0 . . ? C95 C94 C93 120.0 . . ? C95 C94 H94 120.0 . . ? C93 C94 H94 120.0 . . ? C96 C95 C94 120.0 . . ? C96 C95 H95 120.0 . . ? C94 C95 H95 120.0 . . ? C95 C96 C97 120.0 . . ? C95 C96 H96 120.0 . . ? C97 C96 H96 120.0 . . ? C96 C97 C92 120.0 . . ? C96 C97 H97 120.0 . . ? C92 C97 H97 120.0 . . ? C99 C98 C69 116.2(19) . . ? C99 C98 H98A 108.2 . . ? C69 C98 H98A 108.2 . . ? C99 C98 H98B 108.2 . . ? C69 C98 H98B 108.2 . . ? H98A C98 H98B 107.4 . . ? C98 C99 H99A 109.5 . . ? C98 C99 H99B 109.5 . . ? H99A C99 H99B 109.5 . . ? C98 C99 H99C 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? O14 P7 C113 111.0(6) . . ? O14 P7 C107 108.4(5) . . ? C113 P7 C107 111.3(5) . . ? O14 P7 C105 113.2(7) . . ? C113 P7 C105 105.6(7) . . ? C107 P7 C105 107.1(7) . . ? O15 P8 C125 111.9(6) . . ? O15 P8 C119 109.1(6) . . ? C125 P8 C119 109.3(7) . . ? O15 P8 C106 111.5(6) . . ? C125 P8 C106 109.1(8) . . ? C119 P8 C106 105.7(7) . . ? N5 O13 Nd2 133.6(7) . . ? P7 O14 Nd2 147.6(6) . . ? P8 O15 Nd2 138.1(6) . . ? O13 N5 C100 120.3(13) . . ? O13 N5 C104 118.7(12) . . ? C100 N5 C104 120.9(13) . . ? N5 C100 C101 119.2(18) . . ? N5 C100 C105 115.4(15) . . ? C101 C100 C105 125.4(17) . . ? C102 C101 C100 123.3(19) . . ? C102 C101 H101 118.4 . . ? C100 C101 H101 118.4 . . ? C101 C102 C103 116.4(16) . . ? C101 C102 C131 124(2) . . ? C103 C102 C131 119.8(19) . . ? C104 C103 C102 122.0(17) . . ? C104 C103 H103 119.0 . . ? C102 C103 H103 119.0 . . ? C103 C104 N5 118.2(16) . . ? C103 C104 C106 125.3(17) . . ? N5 C104 C106 116.4(13) . . ? C100 C105 P7 114.6(10) . . ? C100 C105 H10A 108.6 . . ? P7 C105 H10A 108.6 . . ? C100 C105 H10B 108.6 . . ? P7 C105 H10B 108.6 . . ? H10A C105 H10B 107.6 . . ? C104 C106 P8 112.3(11) . . ? C104 C106 H10C 109.1 . . ? P8 C106 H10C 109.1 . . ? C104 C106 H10D 109.1 . . ? P8 C106 H10D 109.1 . . ? H10C C106 H10D 107.9 . . ? C108 C107 C112 120.0 . . ? C108 C107 P7 118.2(6) . . ? C112 C107 P7 121.8(6) . . ? C107 C108 C109 120.0 . . ? C107 C108 H108 120.0 . . ? C109 C108 H108 120.0 . . ? C108 C109 C110 120.0 . . ? C108 C109 H109 120.0 . . ? C110 C109 H109 120.0 . . ? C111 C110 C109 120.0 . . ? C111 C110 H110 120.0 . . ? C109 C110 H110 120.0 . . ? C110 C111 C112 120.0 . . ? C110 C111 H111 120.0 . . ? C112 C111 H111 120.0 . . ? C111 C112 C107 120.0 . . ? C111 C112 H112 120.0 . . ? C107 C112 H112 120.0 . . ? C114 C113 C118 120.0 . . ? C114 C113 P7 118.4(8) . . ? C118 C113 P7 121.6(8) . . ? C115 C114 C113 120.0 . . ? C115 C114 H114 120.0 . . ? C113 C114 H114 120.0 . . ? C116 C115 C114 120.0 . . ? C116 C115 H115 120.0 . . ? C114 C115 H115 120.0 . . ? C115 C116 C117 120.0 . . ? C115 C116 H116 120.0 . . ? C117 C116 H116 120.0 . . ? C118 C117 C116 120.0 . . ? C118 C117 H117 120.0 . . ? C116 C117 H117 120.0 . . ? C117 C118 C113 120.0 . . ? C117 C118 H118 120.0 . . ? C113 C118 H118 120.0 . . ? C120 C119 C124 120.0 . . ? C120 C119 P8 117.7(9) . . ? C124 C119 P8 122.1(9) . . ? C121 C120 C119 120.0 . . ? C121 C120 H120 120.0 . . ? C119 C120 H120 120.0 . . ? C120 C121 C122 120.0 . . ? C120 C121 H121 120.0 . . ? C122 C121 H121 120.0 . . ? C121 C122 C123 120.0 . . ? C121 C122 H122 120.0 . . ? C123 C122 H122 120.0 . . ? C124 C123 C122 120.0 . . ? C124 C123 H123 120.0 . . ? C122 C123 H123 120.0 . . ? C123 C124 C119 120.0 . . ? C123 C124 H124 120.0 . . ? C119 C124 H124 120.0 . . ? C126 C125 C130 120.0 . . ? C126 C125 P8 121.8(11) . . ? C130 C125 P8 118.2(10) . . ? C125 C126 C127 120.0 . . ? C125 C126 H126 120.0 . . ? C127 C126 H126 120.0 . . ? C128 C127 C126 120.0 . . ? C128 C127 H127 120.0 . . ? C126 C127 H127 120.0 . . ? C127 C128 C129 120.0 . . ? C127 C128 H128 120.0 . . ? C129 C128 H128 120.0 . . ? C128 C129 C130 120.0 . . ? C128 C129 H129 120.0 . . ? C130 C129 H129 120.0 . . ? C129 C130 C125 120.0 . . ? C129 C130 H130 120.0 . . ? C125 C130 H130 120.0 . . ? C132 C131 C102 110.3(19) . . ? C132 C131 H13A 109.6 . . ? C102 C131 H13A 109.6 . . ? C132 C131 H13B 109.6 . . ? C102 C131 H13B 109.6 . . ? H13A C131 H13B 108.1 . . ? C131 C132 H13C 109.5 . . ? C131 C132 H13D 109.5 . . ? H13C C132 H13D 109.5 . . ? C131 C132 H13E 109.5 . . ? H13C C132 H13E 109.5 . . ? H13D C132 H13E 109.5 . . ? O17 N6 O18 120.5(13) . . ? O17 N6 O16 119.4(11) . . ? O18 N6 O16 120.0(13) . . ? O17 N6 Nd2 58.7(6) . . ? O18 N6 Nd2 173.7(10) . . ? O16 N6 Nd2 60.7(6) . . ? N6 O16 Nd2 93.2(7) . . ? N6 O17 Nd2 96.6(8) . . ? O26 Nd3 O22 120.2(5) . . ? O26 Nd3 O25 50.1(6) . . ? O22 Nd3 O25 72.4(6) . . ? O26 Nd3 O31 60.5(5) . . ? O22 Nd3 O31 100.0(3) . . ? O25 Nd3 O31 81.1(6) . . ? O26 Nd3 O29 104.1(7) . . ? O22 Nd3 O29 75.7(5) . . ? O25 Nd3 O29 78.8(7) . . ? O31 Nd3 O29 159.7(5) . . ? O26 Nd3 O19 74.4(5) . . ? O22 Nd3 O19 161.7(5) . . ? O25 Nd3 O19 124.1(5) . . ? O31 Nd3 O19 77.1(3) . . ? O29 Nd3 O19 113.1(5) . . ? O26 Nd3 O20 122.2(5) . . ? O22 Nd3 O20 117.6(4) . . ? O25 Nd3 O20 160.1(7) . . ? O31 Nd3 O20 112.0(3) . . ? O29 Nd3 O20 87.0(5) . . ? O19 Nd3 O20 49.8(4) . . ? O26 Nd3 O23 169.3(5) . . ? O22 Nd3 O23 49.2(4) . . ? O25 Nd3 O23 119.5(6) . . ? O31 Nd3 O23 118.6(5) . . ? O29 Nd3 O23 73.9(6) . . ? O19 Nd3 O23 116.2(5) . . ? O20 Nd3 O23 68.5(4) . . ? O26 Nd3 O31' 73.0(5) . . ? O22 Nd3 O31' 79.7(3) . . ? O25 Nd3 O31' 76.5(6) . . ? O31 Nd3 O31' 20.386(13) . . ? O29 Nd3 O31' 149.3(4) . . ? O19 Nd3 O31' 95.8(3) . . ? O20 Nd3 O31' 121.0(3) . . ? O23 Nd3 O31' 103.1(4) . . ? O26 Nd3 O33 109.8(8) . . ? O22 Nd3 O33 86.6(7) . . ? O25 Nd3 O33 123.4(8) . . ? O31 Nd3 O33 51.1(6) . . ? O29 Nd3 O33 146.1(7) . . ? O19 Nd3 O33 77.5(7) . . ? O20 Nd3 O33 75.7(6) . . ? O23 Nd3 O33 72.7(7) . . ? O31' Nd3 O33 47.8(5) . . ? O26 Nd3 O28 72.8(8) . . ? O22 Nd3 O28 122.1(6) . . ? O25 Nd3 O28 85.0(8) . . ? O31 Nd3 O28 128.7(6) . . ? O29 Nd3 O28 47.5(6) . . ? O19 Nd3 O28 70.8(6) . . ? O20 Nd3 O28 75.2(6) . . ? O23 Nd3 O28 111.3(7) . . ? O31' Nd3 O28 145.5(6) . . ? O33 Nd3 O28 146.3(7) . . ? O26 Nd3 N11 87.8(6) . . ? O22 Nd3 N11 91.8(3) . . ? O25 Nd3 N11 104.1(6) . . ? O31 Nd3 N11 27.995(18) . . ? O29 Nd3 N11 165.9(4) . . ? O19 Nd3 N11 77.1(4) . . ? O20 Nd3 N11 93.1(3) . . ? O23 Nd3 N11 93.0(5) . . ? O31' Nd3 N11 27.88(2) . . ? O33 Nd3 N11 23.1(6) . . ? O28 Nd3 N11 145.8(5) . . ? O21 N7 O19 119.6(17) . . ? O21 N7 O20 122.3(17) . . ? O19 N7 O20 118.1(15) . . ? O21 N7 Nd3 175.9(15) . . ? O19 N7 Nd3 59.1(8) . . ? O20 N7 Nd3 59.2(8) . . ? N7 O19 Nd3 96.0(10) . . ? N7 O20 Nd3 95.8(10) . . ? O24 N8 O23 123.6(18) . . ? O24 N8 O22 121.0(17) . . ? O23 N8 O22 115.3(14) . . ? O24 N8 Nd3 177.1(15) . . ? O23 N8 Nd3 58.7(8) . . ? O22 N8 Nd3 56.6(8) . . ? N8 O22 Nd3 98.6(9) . . ? N8 O23 Nd3 97.0(10) . . ? O27 N9 O25 124(3) . . ? O27 N9 O26 120(3) . . ? O25 N9 O26 116.1(19) . . ? O27 N9 Nd3 177.0(19) . . ? O25 N9 Nd3 58.3(12) . . ? O26 N9 Nd3 57.8(10) . . ? N9 O25 Nd3 97.2(15) . . ? N9 O26 Nd3 96.5(13) . . ? O29 N10 O30 128(3) . . ? O29 N10 O28 111(2) . . ? O30 N10 O28 120(2) . . ? O29 N10 Nd3 54.0(13) . . ? O30 N10 Nd3 177(2) . . ? O28 N10 Nd3 57.2(12) . . ? N10 O28 Nd3 98.0(14) . . ? N10 O29 Nd3 103.3(15) . . ? O33 N11 O32 113(3) . . ? O33 N11 O31 124.5(12) . . ? O32 N11 O31 122(2) . . ? O33 N11 Nd3 63.6(12) . . ? O32 N11 Nd3 174(2) . . ? O31 N11 Nd3 61.12(3) . . ? O31' N11' O32' 121(2) . . ? O31' N11' O33 114.5(9) . . ? O32' N11' O33 124(3) . . ? O31' N11' Nd3 55.30(3) . . ? O32' N11' Nd3 173(2) . . ? O33 N11' Nd3 60.0(9) . . ? N11 O31 Nd3 90.89(4) . . ? N11' O31' Nd3 107.79(4) . . ? N11 O33 N11' 19.8(5) . . ? N11 O33 Nd3 93.3(14) . . ? N11' O33 Nd3 88.8(10) . . ? O35 N12 O34 126(3) . . ? O35 N12 O36 115(3) . . ? O34 N12 O36 118(3) . . ? O39A N13A O37A 107.3 . . ? O39A N13A O38A 147.2 . . ? O37A N13A O38A 105.4 . . ? N13A O37A O39A 32.6 . . ? N13A O39A O37A 40.0 . . ? O39B N13B O38B 110.4 . . ? O39B N13B O37B 107.3 . . ? O38B N13B O37B 138.1 . . ? N13B O37B O39B 32.6 . . ? N13B O38B O39B 33.2 . . ? N13B O39B O38B 36.4 . . ? N13B O39B O37B 40.0 . . ? O38B O39B O37B 75.2 . . ? O38C N13C O37C 138.1 . . ? O38C N13C O39C 108.2 . . ? O37C N13C O39C 112.9 . . ? H1WA O1W H1WB 114.6(18) . . ? H2WA O2W H2WB 137(4) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 Nd1 O1 N1 41.2(9) . . . . ? O2 Nd1 O1 N1 -65.1(10) . . . . ? O5 Nd1 O1 N1 -155.1(10) . . . . ? O6 Nd1 O1 N1 108.8(10) . . . . ? O4 Nd1 O1 N1 125.7(10) . . . . ? O9 Nd1 O1 N1 -99.9(10) . . . . ? O7 Nd1 O1 N1 -23.4(11) . . . . ? N3 Nd1 O1 N1 -58.9(12) . . . . ? C14 P1 O2 Nd1 -132.5(11) . . . . ? C8 P1 O2 Nd1 106.8(11) . . . . ? C6 P1 O2 Nd1 -14.5(14) . . . . ? O3 Nd1 O2 P1 -71.3(12) . . . . ? O5 Nd1 O2 P1 83.3(12) . . . . ? O6 Nd1 O2 P1 -173.5(9) . . . . ? O4 Nd1 O2 P1 19.0(15) . . . . ? O1 Nd1 O2 P1 1.0(11) . . . . ? O9 Nd1 O2 P1 158.5(12) . . . . ? O7 Nd1 O2 P1 -148.6(12) . . . . ? N3 Nd1 O2 P1 -175.0(13) . . . . ? C26 P2 O3 Nd1 -141.7(8) . . . . ? C20 P2 O3 Nd1 97.1(9) . . . . ? C7 P2 O3 Nd1 -23.4(11) . . . . ? O2 Nd1 O3 P2 108.9(9) . . . . ? O5 Nd1 O3 P2 1.2(14) . . . . ? O6 Nd1 O3 P2 -108.9(9) . . . . ? O4 Nd1 O3 P2 -35.1(9) . . . . ? O1 Nd1 O3 P2 39.5(9) . . . . ? O9 Nd1 O3 P2 -173.2(7) . . . . ? O7 Nd1 O3 P2 178.3(10) . . . . ? N3 Nd1 O3 P2 -178.9(9) . . . . ? Nd1 O1 N1 C1 95.1(12) . . . . ? Nd1 O1 N1 C5 -86.3(12) . . . . ? O1 N1 C1 C2 176.6(11) . . . . ? C5 N1 C1 C2 -1.9(19) . . . . ? O1 N1 C1 C6 -1.5(17) . . . . ? C5 N1 C1 C6 -180.0(11) . . . . ? N1 C1 C2 C3 3(2) . . . . ? C6 C1 C2 C3 -178.8(12) . . . . ? C1 C2 C3 C4 -4(2) . . . . ? C1 C2 C3 C32 174.8(13) . . . . ? C2 C3 C4 C5 4(2) . . . . ? C32 C3 C4 C5 -175.1(13) . . . . ? C1 N1 C5 C4 1.6(19) . . . . ? O1 N1 C5 C4 -176.9(11) . . . . ? C1 N1 C5 C7 -173.3(12) . . . . ? O1 N1 C5 C7 8.2(17) . . . . ? C3 C4 C5 N1 -3(2) . . . . ? C3 C4 C5 C7 172.1(12) . . . . ? N1 C1 C6 P1 -77.4(14) . . . . ? C2 C1 C6 P1 104.6(13) . . . . ? O2 P1 C6 C1 70.0(12) . . . . ? C14 P1 C6 C1 -168.6(10) . . . . ? C8 P1 C6 C1 -51.7(12) . . . . ? N1 C5 C7 P2 81.2(13) . . . . ? C4 C5 C7 P2 -93.6(13) . . . . ? O3 P2 C7 C5 -66.3(11) . . . . ? C26 P2 C7 C5 53.1(11) . . . . ? C20 P2 C7 C5 168.7(9) . . . . ? O2 P1 C8 C9 -165.3(6) . . . . ? C14 P1 C8 C9 72.9(8) . . . . ? C6 P1 C8 C9 -41.5(8) . . . . ? O2 P1 C8 C13 12.6(7) . . . . ? C14 P1 C8 C13 -109.3(7) . . . . ? C6 P1 C8 C13 136.4(7) . . . . ? C13 C8 C9 C10 0.0 . . . . ? P1 C8 C9 C10 177.8(8) . . . . ? C8 C9 C10 C11 0.0 . . . . ? C9 C10 C11 C12 0.0 . . . . ? C10 C11 C12 C13 0.0 . . . . ? C11 C12 C13 C8 0.0 . . . . ? C9 C8 C13 C12 0.0 . . . . ? P1 C8 C13 C12 -177.9(7) . . . . ? O2 P1 C14 C15 176.8(7) . . . . ? C8 P1 C14 C15 -62.4(9) . . . . ? C6 P1 C14 C15 54.2(9) . . . . ? O2 P1 C14 C19 -2.2(9) . . . . ? C8 P1 C14 C19 118.6(7) . . . . ? C6 P1 C14 C19 -124.8(8) . . . . ? C19 C14 C15 C16 0.0 . . . . ? P1 C14 C15 C16 -179.0(9) . . . . ? C14 C15 C16 C17 0.0 . . . . ? C15 C16 C17 C18 0.0 . . . . ? C16 C17 C18 C19 0.0 . . . . ? C17 C18 C19 C14 0.0 . . . . ? C15 C14 C19 C18 0.0 . . . . ? P1 C14 C19 C18 179.0(9) . . . . ? O3 P2 C20 C21 -108.7(8) . . . . ? C26 P2 C20 C21 129.6(8) . . . . ? C7 P2 C20 C21 14.5(10) . . . . ? O3 P2 C20 C25 69.6(8) . . . . ? C26 P2 C20 C25 -52.2(8) . . . . ? C7 P2 C20 C25 -167.3(8) . . . . ? C25 C20 C21 C22 0.0 . . . . ? P2 C20 C21 C22 178.2(9) . . . . ? C20 C21 C22 C23 0.0 . . . . ? C21 C22 C23 C24 0.0 . . . . ? C22 C23 C24 C25 0.0 . . . . ? C23 C24 C25 C20 0.0 . . . . ? C21 C20 C25 C24 0.0 . . . . ? P2 C20 C25 C24 -178.3(9) . . . . ? O3 P2 C26 C27 16.7(8) . . . . ? C20 P2 C26 C27 141.5(7) . . . . ? C7 P2 C26 C27 -104.0(8) . . . . ? O3 P2 C26 C31 -167.6(7) . . . . ? C20 P2 C26 C31 -42.8(8) . . . . ? C7 P2 C26 C31 71.7(8) . . . . ? C31 C26 C27 C28 0.0 . . . . ? P2 C26 C27 C28 175.7(8) . . . . ? C26 C27 C28 C29 0.0 . . . . ? C27 C28 C29 C30 0.0 . . . . ? C28 C29 C30 C31 0.0 . . . . ? C29 C30 C31 C26 0.0 . . . . ? C27 C26 C31 C30 0.0 . . . . ? P2 C26 C31 C30 -175.6(8) . . . . ? C4 C3 C32 C33 98(2) . . . . ? C2 C3 C32 C33 -81(2) . . . . ? O3 Nd1 O4 N2 -155.9(10) . . . . ? O2 Nd1 O4 N2 107.3(11) . . . . ? O5 Nd1 O4 N2 40.0(10) . . . . ? O6 Nd1 O4 N2 -64.5(10) . . . . ? O1 Nd1 O4 N2 125.4(10) . . . . ? O9 Nd1 O4 N2 -17.2(12) . . . . ? O7 Nd1 O4 N2 -92.2(11) . . . . ? N3 Nd1 O4 N2 -49.9(12) . . . . ? C47 P3 O5 Nd1 89.0(9) . . . . ? C39 P3 O5 Nd1 -33.6(11) . . . . ? C41 P3 O5 Nd1 -152.2(7) . . . . ? O3 Nd1 O5 P3 9.2(13) . . . . ? O2 Nd1 O5 P3 -101.6(8) . . . . ? O6 Nd1 O5 P3 116.7(8) . . . . ? O4 Nd1 O5 P3 46.0(8) . . . . ? O1 Nd1 O5 P3 -28.4(8) . . . . ? O9 Nd1 O5 P3 -175.2(9) . . . . ? O7 Nd1 O5 P3 -167.3(7) . . . . ? N3 Nd1 O5 P3 -170.7(8) . . . . ? C53 P4 O6 Nd1 112.4(12) . . . . ? C59 P4 O6 Nd1 -126.7(12) . . . . ? C40 P4 O6 Nd1 -4.8(15) . . . . ? O3 Nd1 O6 P4 75.5(12) . . . . ? O2 Nd1 O6 P4 -178.0(10) . . . . ? O5 Nd1 O6 P4 -79.1(12) . . . . ? O4 Nd1 O6 P4 -5.5(12) . . . . ? O1 Nd1 O6 P4 11.3(16) . . . . ? O9 Nd1 O6 P4 -149.7(13) . . . . ? O7 Nd1 O6 P4 157.3(13) . . . . ? N3 Nd1 O6 P4 -176.5(13) . . . . ? Nd1 O4 N2 C34 -83.6(14) . . . . ? Nd1 O4 N2 C38 95.7(12) . . . . ? O4 N2 C34 C35 -178.9(12) . . . . ? C38 N2 C34 C35 2(2) . . . . ? O4 N2 C34 C39 1.7(17) . . . . ? C38 N2 C34 C39 -177.6(12) . . . . ? N2 C34 C35 C36 -1(2) . . . . ? C39 C34 C35 C36 177.9(15) . . . . ? C34 C35 C36 C37 1(3) . . . . ? C34 C35 C36 C65 176.0(19) . . . . ? C35 C36 C37 C38 -1(2) . . . . ? C65 C36 C37 C38 -176.0(19) . . . . ? C36 C37 C38 N2 1(2) . . . . ? C36 C37 C38 C40 179.9(14) . . . . ? O4 N2 C38 C37 179.0(12) . . . . ? C34 N2 C38 C37 -2(2) . . . . ? O4 N2 C38 C40 0.1(18) . . . . ? C34 N2 C38 C40 179.4(12) . . . . ? C35 C34 C39 P3 -90.9(15) . . . . ? N2 C34 C39 P3 88.5(13) . . . . ? O5 P3 C39 C34 -61.8(11) . . . . ? C47 P3 C39 C34 173.4(9) . . . . ? C41 P3 C39 C34 57.9(11) . . . . ? C37 C38 C40 P4 99.2(15) . . . . ? N2 C38 C40 P4 -81.9(14) . . . . ? O6 P4 C40 C38 68.2(13) . . . . ? C53 P4 C40 C38 -50.8(12) . . . . ? C59 P4 C40 C38 -167.0(11) . . . . ? O5 P3 C41 C42 -164.0(6) . . . . ? C47 P3 C41 C42 -41.4(8) . . . . ? C39 P3 C41 C42 75.8(8) . . . . ? O5 P3 C41 C46 21.6(8) . . . . ? C47 P3 C41 C46 144.3(6) . . . . ? C39 P3 C41 C46 -98.6(8) . . . . ? C46 C41 C42 C43 0.0 . . . . ? P3 C41 C42 C43 -174.2(8) . . . . ? C41 C42 C43 C44 0.0 . . . . ? C42 C43 C44 C45 0.0 . . . . ? C43 C44 C45 C46 0.0 . . . . ? C44 C45 C46 C41 0.0 . . . . ? C42 C41 C46 C45 0.0 . . . . ? P3 C41 C46 C45 174.5(8) . . . . ? O5 P3 C47 C48 47.9(8) . . . . ? C39 P3 C47 C48 171.2(7) . . . . ? C41 P3 C47 C48 -72.6(8) . . . . ? O5 P3 C47 C52 -134.0(7) . . . . ? C39 P3 C47 C52 -10.8(9) . . . . ? C41 P3 C47 C52 105.5(8) . . . . ? C52 C47 C48 C49 0.0 . . . . ? P3 C47 C48 C49 178.2(8) . . . . ? C47 C48 C49 C50 0.0 . . . . ? C48 C49 C50 C51 0.0 . . . . ? C49 C50 C51 C52 0.0 . . . . ? C50 C51 C52 C47 0.0 . . . . ? C48 C47 C52 C51 0.0 . . . . ? P3 C47 C52 C51 -178.0(9) . . . . ? O6 P4 C53 C54 -5.7(9) . . . . ? C59 P4 C53 C54 -129.2(7) . . . . ? C40 P4 C53 C54 115.0(8) . . . . ? O6 P4 C53 C58 176.8(7) . . . . ? C59 P4 C53 C58 53.3(8) . . . . ? C40 P4 C53 C58 -62.5(9) . . . . ? C58 C53 C54 C55 0.0 . . . . ? P4 C53 C54 C55 -177.5(9) . . . . ? C53 C54 C55 C56 0.0 . . . . ? C54 C55 C56 C57 0.0 . . . . ? C55 C56 C57 C58 0.0 . . . . ? C56 C57 C58 C53 0.0 . . . . ? C54 C53 C58 C57 0.0 . . . . ? P4 C53 C58 C57 177.4(9) . . . . ? O6 P4 C59 C60 131.3(9) . . . . ? C53 P4 C59 C60 -107.5(9) . . . . ? C40 P4 C59 C60 7.2(11) . . . . ? O6 P4 C59 C64 -50.1(9) . . . . ? C53 P4 C59 C64 71.1(9) . . . . ? C40 P4 C59 C64 -174.2(8) . . . . ? C64 C59 C60 C61 0.0 . . . . ? P4 C59 C60 C61 178.5(10) . . . . ? C59 C60 C61 C62 0.0 . . . . ? C60 C61 C62 C63 0.0 . . . . ? C61 C62 C63 C64 0.0 . . . . ? C62 C63 C64 C59 0.0 . . . . ? C60 C59 C64 C63 0.0 . . . . ? P4 C59 C64 C63 -178.6(10) . . . . ? C35 C36 C65 C66 97(4) . . . . ? C37 C36 C65 C66 -87(4) . . . . ? C35 C36 C65 C66' 20(5) . . . . ? C37 C36 C65 C66' -165(4) . . . . ? O3 Nd1 N3 O8 -159(27) . . . . ? O2 Nd1 N3 O8 -63(27) . . . . ? O5 Nd1 N3 O8 21(27) . . . . ? O6 Nd1 N3 O8 118(27) . . . . ? O4 Nd1 N3 O8 103(27) . . . . ? O1 Nd1 N3 O8 -69(27) . . . . ? O9 Nd1 N3 O8 31(27) . . . . ? O7 Nd1 N3 O8 -152(27) . . . . ? O3 Nd1 N3 O7 -6.6(9) . . . . ? O2 Nd1 N3 O7 89.6(8) . . . . ? O5 Nd1 N3 O7 173.4(8) . . . . ? O6 Nd1 N3 O7 -89.4(8) . . . . ? O4 Nd1 N3 O7 -104.3(9) . . . . ? O1 Nd1 N3 O7 83.3(9) . . . . ? O9 Nd1 N3 O7 -176.5(13) . . . . ? O3 Nd1 N3 O9 169.9(7) . . . . ? O2 Nd1 N3 O9 -94.0(8) . . . . ? O5 Nd1 N3 O9 -10.1(8) . . . . ? O6 Nd1 N3 O9 87.1(8) . . . . ? O4 Nd1 N3 O9 72.2(9) . . . . ? O1 Nd1 N3 O9 -100.2(8) . . . . ? O7 Nd1 N3 O9 176.5(13) . . . . ? O8 N3 O7 Nd1 178.5(15) . . . . ? O9 N3 O7 Nd1 -3.5(13) . . . . ? O3 Nd1 O7 N3 173.6(8) . . . . ? O2 Nd1 O7 N3 -81.6(8) . . . . ? O5 Nd1 O7 N3 -7.9(9) . . . . ? O6 Nd1 O7 N3 82.4(8) . . . . ? O4 Nd1 O7 N3 110.2(8) . . . . ? O1 Nd1 O7 N3 -123.7(8) . . . . ? O9 Nd1 O7 N3 2.0(7) . . . . ? O8 N3 O9 Nd1 -178.4(14) . . . . ? O7 N3 O9 Nd1 3.5(13) . . . . ? O3 Nd1 O9 N3 -13.0(9) . . . . ? O2 Nd1 O9 N3 77.6(8) . . . . ? O5 Nd1 O9 N3 169.7(8) . . . . ? O6 Nd1 O9 N3 -84.4(8) . . . . ? O4 Nd1 O9 N3 -132.3(7) . . . . ? O1 Nd1 O9 N3 112.3(8) . . . . ? O7 Nd1 O9 N3 -1.9(7) . . . . ? O11 Nd2 O10 N4 -38.3(10) . . . . ? O15 Nd2 O10 N4 155.0(11) . . . . ? O14 Nd2 O10 N4 -109.0(11) . . . . ? O12 Nd2 O10 N4 65.6(10) . . . . ? O13 Nd2 O10 N4 -125.9(11) . . . . ? O17 Nd2 O10 N4 15.7(12) . . . . ? O16 Nd2 O10 N4 94.4(11) . . . . ? N6 Nd2 O10 N4 48.3(13) . . . . ? C80 P5 O11 Nd2 153.4(7) . . . . ? C74 P5 O11 Nd2 -85.9(8) . . . . ? C72 P5 O11 Nd2 35.3(10) . . . . ? O15 Nd2 O11 P5 -17.8(13) . . . . ? O14 Nd2 O11 P5 96.9(8) . . . . ? O12 Nd2 O11 P5 -120.6(8) . . . . ? O10 Nd2 O11 P5 -49.1(8) . . . . ? O13 Nd2 O11 P5 24.0(8) . . . . ? O17 Nd2 O11 P5 168.9(9) . . . . ? O16 Nd2 O11 P5 163.1(7) . . . . ? N6 Nd2 O11 P5 165.5(8) . . . . ? C86 P6 O12 Nd2 132.3(11) . . . . ? C92 P6 O12 Nd2 -107.3(11) . . . . ? C73 P6 O12 Nd2 10.4(14) . . . . ? O11 Nd2 O12 P6 72.7(11) . . . . ? O15 Nd2 O12 P6 -81.9(11) . . . . ? O14 Nd2 O12 P6 174.9(9) . . . . ? O10 Nd2 O12 P6 0.0(11) . . . . ? O13 Nd2 O12 P6 -19.2(15) . . . . ? O17 Nd2 O12 P6 144.2(12) . . . . ? O16 Nd2 O12 P6 -162.8(12) . . . . ? N6 Nd2 O12 P6 169.9(12) . . . . ? Nd2 O10 N4 C67 86.5(14) . . . . ? Nd2 O10 N4 C71 -95.1(12) . . . . ? O10 N4 C67 C68 177.3(12) . . . . ? C71 N4 C67 C68 -1(2) . . . . ? O10 N4 C67 C72 -5.9(18) . . . . ? C71 N4 C67 C72 175.8(12) . . . . ? N4 C67 C68 C69 1(2) . . . . ? C72 C67 C68 C69 -176.2(14) . . . . ? C67 C68 C69 C70 0(2) . . . . ? C67 C68 C69 C98 176.9(16) . . . . ? C68 C69 C70 C71 0(2) . . . . ? C98 C69 C70 C71 -176.9(15) . . . . ? O10 N4 C71 C70 -177.2(11) . . . . ? C67 N4 C71 C70 1.1(19) . . . . ? O10 N4 C71 C73 1.3(18) . . . . ? C67 N4 C71 C73 179.6(12) . . . . ? C69 C70 C71 N4 -1(2) . . . . ? C69 C70 C71 C73 -179.4(15) . . . . ? N4 C67 C72 P5 -84.4(14) . . . . ? C68 C67 C72 P5 92.4(14) . . . . ? O11 P5 C72 C67 60.6(11) . . . . ? C80 P5 C72 C67 -59.3(10) . . . . ? C74 P5 C72 C67 -175.4(9) . . . . ? N4 C71 C73 P6 79.4(16) . . . . ? C70 C71 C73 P6 -102.1(15) . . . . ? O12 P6 C73 C71 -67.9(13) . . . . ? C86 P6 C73 C71 166.8(11) . . . . ? C92 P6 C73 C71 52.6(13) . . . . ? O11 P5 C74 C75 113.1(7) . . . . ? C80 P5 C74 C75 -125.0(7) . . . . ? C72 P5 C74 C75 -9.4(8) . . . . ? O11 P5 C74 C79 -60.8(7) . . . . ? C80 P5 C74 C79 61.1(7) . . . . ? C72 P5 C74 C79 176.7(7) . . . . ? C79 C74 C75 C76 0.0 . . . . ? P5 C74 C75 C76 -173.6(8) . . . . ? C74 C75 C76 C77 0.0 . . . . ? C75 C76 C77 C78 0.0 . . . . ? C76 C77 C78 C79 0.0 . . . . ? C77 C78 C79 C74 0.0 . . . . ? C75 C74 C79 C78 0.0 . . . . ? P5 C74 C79 C78 174.1(7) . . . . ? O11 P5 C80 C81 -16.6(8) . . . . ? C74 P5 C80 C81 -140.3(7) . . . . ? C72 P5 C80 C81 103.6(7) . . . . ? O11 P5 C80 C85 169.2(6) . . . . ? C74 P5 C80 C85 45.5(8) . . . . ? C72 P5 C80 C85 -70.7(8) . . . . ? C85 C80 C81 C82 0.0 . . . . ? P5 C80 C81 C82 -174.3(8) . . . . ? C80 C81 C82 C83 0.0 . . . . ? C81 C82 C83 C84 0.0 . . . . ? C82 C83 C84 C85 0.0 . . . . ? C83 C84 C85 C80 0.0 . . . . ? C81 C80 C85 C84 0.0 . . . . ? P5 C80 C85 C84 174.2(8) . . . . ? O12 P6 C86 C87 43.2(11) . . . . ? C92 P6 C86 C87 -79.0(10) . . . . ? C73 P6 C86 C87 168.1(10) . . . . ? O12 P6 C86 C91 -136.5(10) . . . . ? C92 P6 C86 C91 101.3(10) . . . . ? C73 P6 C86 C91 -11.6(12) . . . . ? C91 C86 C87 C88 0.0 . . . . ? P6 C86 C87 C88 -179.8(11) . . . . ? C86 C87 C88 C89 0.0 . . . . ? C87 C88 C89 C90 0.0 . . . . ? C88 C89 C90 C91 0.0 . . . . ? C89 C90 C91 C86 0.0 . . . . ? C87 C86 C91 C90 0.0 . . . . ? P6 C86 C91 C90 179.7(11) . . . . ? O12 P6 C92 C93 10.1(8) . . . . ? C86 P6 C92 C93 134.1(7) . . . . ? C73 P6 C92 C93 -111.8(8) . . . . ? O12 P6 C92 C97 -174.2(7) . . . . ? C86 P6 C92 C97 -50.3(8) . . . . ? C73 P6 C92 C97 63.8(8) . . . . ? C97 C92 C93 C94 0.0 . . . . ? P6 C92 C93 C94 175.7(8) . . . . ? C92 C93 C94 C95 0.0 . . . . ? C93 C94 C95 C96 0.0 . . . . ? C94 C95 C96 C97 0.0 . . . . ? C95 C96 C97 C92 0.0 . . . . ? C93 C92 C97 C96 0.0 . . . . ? P6 C92 C97 C96 -175.6(8) . . . . ? C70 C69 C98 C99 83(3) . . . . ? C68 C69 C98 C99 -94(3) . . . . ? O11 Nd2 O13 N5 156.5(12) . . . . ? O15 Nd2 O13 N5 -41.0(11) . . . . ? O14 Nd2 O13 N5 64.3(11) . . . . ? O12 Nd2 O13 N5 -106.6(12) . . . . ? O10 Nd2 O13 N5 -126.1(12) . . . . ? O17 Nd2 O13 N5 98.3(12) . . . . ? O16 Nd2 O13 N5 22.7(13) . . . . ? N6 Nd2 O13 N5 59.2(13) . . . . ? C113 P7 O14 Nd2 126.1(11) . . . . ? C107 P7 O14 Nd2 -111.2(11) . . . . ? C105 P7 O14 Nd2 7.5(14) . . . . ? O11 Nd2 O14 P7 -79.3(12) . . . . ? O15 Nd2 O14 P7 76.8(12) . . . . ? O12 Nd2 O14 P7 175.5(9) . . . . ? O10 Nd2 O14 P7 -12.9(15) . . . . ? O13 Nd2 O14 P7 3.9(11) . . . . ? O17 Nd2 O14 P7 -153.6(12) . . . . ? O16 Nd2 O14 P7 152.8(12) . . . . ? N6 Nd2 O14 P7 -179.5(13) . . . . ? C125 P8 O15 Nd2 -94.1(10) . . . . ? C119 P8 O15 Nd2 144.8(8) . . . . ? C106 P8 O15 Nd2 28.3(11) . . . . ? O11 Nd2 O15 P8 1.3(14) . . . . ? O14 Nd2 O15 P8 -111.2(9) . . . . ? O12 Nd2 O15 P8 106.8(9) . . . . ? O10 Nd2 O15 P8 31.9(8) . . . . ? O13 Nd2 O15 P8 -41.5(8) . . . . ? O17 Nd2 O15 P8 172.7(7) . . . . ? O16 Nd2 O15 P8 -179.5(9) . . . . ? N6 Nd2 O15 P8 177.9(8) . . . . ? Nd2 O13 N5 C100 -97.0(14) . . . . ? Nd2 O13 N5 C104 86.4(14) . . . . ? O13 N5 C100 C101 -176.2(13) . . . . ? C104 N5 C100 C101 0(2) . . . . ? O13 N5 C100 C105 3.8(19) . . . . ? C104 N5 C100 C105 -179.7(12) . . . . ? N5 C100 C101 C102 -1(3) . . . . ? C105 C100 C101 C102 179.2(16) . . . . ? C100 C101 C102 C103 1(3) . . . . ? C100 C101 C102 C131 -178.2(18) . . . . ? C101 C102 C103 C104 -2(3) . . . . ? C131 C102 C103 C104 178.0(17) . . . . ? C102 C103 C104 N5 1(2) . . . . ? C102 C103 C104 C106 -175.8(15) . . . . ? O13 N5 C104 C103 176.1(13) . . . . ? C100 N5 C104 C103 -1(2) . . . . ? O13 N5 C104 C106 -6.7(18) . . . . ? C100 N5 C104 C106 176.7(13) . . . . ? N5 C100 C105 P7 77.0(16) . . . . ? C101 C100 C105 P7 -103.1(17) . . . . ? O14 P7 C105 C100 -70.3(14) . . . . ? C113 P7 C105 C100 168.0(11) . . . . ? C107 P7 C105 C100 49.2(13) . . . . ? C103 C104 C106 P8 94.0(17) . . . . ? N5 C104 C106 P8 -83.1(15) . . . . ? O15 P8 C106 C104 65.8(13) . . . . ? C125 P8 C106 C104 -170.2(11) . . . . ? C119 P8 C106 C104 -52.8(13) . . . . ? O14 P7 C107 C108 -10.7(9) . . . . ? C113 P7 C107 C108 111.7(8) . . . . ? C105 P7 C107 C108 -133.2(8) . . . . ? O14 P7 C107 C112 168.0(7) . . . . ? C113 P7 C107 C112 -69.5(8) . . . . ? C105 P7 C107 C112 45.5(9) . . . . ? C112 C107 C108 C109 0.0 . . . . ? P7 C107 C108 C109 178.8(9) . . . . ? C107 C108 C109 C110 0.0 . . . . ? C108 C109 C110 C111 0.0 . . . . ? C109 C110 C111 C112 0.0 . . . . ? C110 C111 C112 C107 0.0 . . . . ? C108 C107 C112 C111 0.0 . . . . ? P7 C107 C112 C111 -178.7(9) . . . . ? O14 P7 C113 C114 3.2(9) . . . . ? C107 P7 C113 C114 -117.7(7) . . . . ? C105 P7 C113 C114 126.4(8) . . . . ? O14 P7 C113 C118 -176.2(7) . . . . ? C107 P7 C113 C118 62.9(8) . . . . ? C105 P7 C113 C118 -53.1(9) . . . . ? C118 C113 C114 C115 0.0 . . . . ? P7 C113 C114 C115 -179.4(8) . . . . ? C113 C114 C115 C116 0.0 . . . . ? C114 C115 C116 C117 0.0 . . . . ? C115 C116 C117 C118 0.0 . . . . ? C116 C117 C118 C113 0.0 . . . . ? C114 C113 C118 C117 0.0 . . . . ? P7 C113 C118 C117 179.4(9) . . . . ? O15 P8 C119 C120 -18.6(10) . . . . ? C125 P8 C119 C120 -141.3(9) . . . . ? C106 P8 C119 C120 101.4(9) . . . . ? O15 P8 C119 C124 167.2(8) . . . . ? C125 P8 C119 C124 44.5(10) . . . . ? C106 P8 C119 C124 -72.8(10) . . . . ? C124 C119 C120 C121 0.0 . . . . ? P8 C119 C120 C121 -174.3(10) . . . . ? C119 C120 C121 C122 0.0 . . . . ? C120 C121 C122 C123 0.0 . . . . ? C121 C122 C123 C124 0.0 . . . . ? C122 C123 C124 C119 0.0 . . . . ? C120 C119 C124 C123 0.0 . . . . ? P8 C119 C124 C123 174.0(11) . . . . ? O15 P8 C125 C126 106.3(9) . . . . ? C119 P8 C125 C126 -132.6(9) . . . . ? C106 P8 C125 C126 -17.5(11) . . . . ? O15 P8 C125 C130 -72.6(9) . . . . ? C119 P8 C125 C130 48.5(10) . . . . ? C106 P8 C125 C130 163.6(9) . . . . ? C130 C125 C126 C127 0.0 . . . . ? P8 C125 C126 C127 -178.9(10) . . . . ? C125 C126 C127 C128 0.0 . . . . ? C126 C127 C128 C129 0.0 . . . . ? C127 C128 C129 C130 0.0 . . . . ? C128 C129 C130 C125 0.0 . . . . ? C126 C125 C130 C129 0.0 . . . . ? P8 C125 C130 C129 178.9(10) . . . . ? C101 C102 C131 C132 90(3) . . . . ? C103 C102 C131 C132 -90(3) . . . . ? O11 Nd2 N6 O17 7.9(8) . . . . ? O15 Nd2 N6 O17 -170.6(7) . . . . ? O14 Nd2 N6 O17 94.4(8) . . . . ? O12 Nd2 N6 O17 -88.9(7) . . . . ? O10 Nd2 N6 O17 -71.5(10) . . . . ? O13 Nd2 N6 O17 99.6(8) . . . . ? O16 Nd2 N6 O17 -176.5(12) . . . . ? O11 Nd2 N6 O18 -77(10) . . . . ? O15 Nd2 N6 O18 104(10) . . . . ? O14 Nd2 N6 O18 9(10) . . . . ? O12 Nd2 N6 O18 -174(10) . . . . ? O10 Nd2 N6 O18 -157(10) . . . . ? O13 Nd2 N6 O18 14(10) . . . . ? O17 Nd2 N6 O18 -85(10) . . . . ? O16 Nd2 N6 O18 98(10) . . . . ? O11 Nd2 N6 O16 -175.6(7) . . . . ? O15 Nd2 N6 O16 5.9(8) . . . . ? O14 Nd2 N6 O16 -89.1(7) . . . . ? O12 Nd2 N6 O16 87.6(7) . . . . ? O10 Nd2 N6 O16 105.1(8) . . . . ? O13 Nd2 N6 O16 -83.9(9) . . . . ? O17 Nd2 N6 O16 176.5(12) . . . . ? O17 N6 O16 Nd2 3.4(12) . . . . ? O18 N6 O16 Nd2 -172.7(12) . . . . ? O11 Nd2 O16 N6 5.4(8) . . . . ? O15 Nd2 O16 N6 -174.2(7) . . . . ? O14 Nd2 O16 N6 81.2(7) . . . . ? O12 Nd2 O16 N6 -84.3(7) . . . . ? O10 Nd2 O16 N6 -113.3(8) . . . . ? O13 Nd2 O16 N6 123.4(7) . . . . ? O17 Nd2 O16 N6 -1.9(6) . . . . ? O18 N6 O17 Nd2 172.7(12) . . . . ? O16 N6 O17 Nd2 -3.5(12) . . . . ? O11 Nd2 O17 N6 -172.0(8) . . . . ? O15 Nd2 O17 N6 11.9(9) . . . . ? O14 Nd2 O17 N6 -77.0(7) . . . . ? O12 Nd2 O17 N6 83.6(7) . . . . ? O10 Nd2 O17 N6 133.7(7) . . . . ? O13 Nd2 O17 N6 -111.1(8) . . . . ? O16 Nd2 O17 N6 2.0(7) . . . . ? O26 Nd3 N7 O21 53(22) . . . . ? O22 Nd3 N7 O21 -132(22) . . . . ? O25 Nd3 N7 O21 32(23) . . . . ? O31 Nd3 N7 O21 114(22) . . . . ? O29 Nd3 N7 O21 -53(22) . . . . ? O19 Nd3 N7 O21 72(22) . . . . ? O20 Nd3 N7 O21 -113(22) . . . . ? O23 Nd3 N7 O21 -127(22) . . . . ? O31' Nd3 N7 O21 128(22) . . . . ? O33 Nd3 N7 O21 162(22) . . . . ? O28 Nd3 N7 O21 -15(22) . . . . ? N11 Nd3 N7 O21 140(22) . . . . ? O26 Nd3 N7 O19 -19.0(13) . . . . ? O22 Nd3 N7 O19 155.7(11) . . . . ? O25 Nd3 N7 O19 -40.6(18) . . . . ? O31 Nd3 N7 O19 41.8(12) . . . . ? O29 Nd3 N7 O19 -124.9(12) . . . . ? O20 Nd3 N7 O19 174.8(19) . . . . ? O23 Nd3 N7 O19 160.9(12) . . . . ? O31' Nd3 N7 O19 55.7(12) . . . . ? O33 Nd3 N7 O19 89.5(13) . . . . ? O28 Nd3 N7 O19 -87.4(13) . . . . ? N11 Nd3 N7 O19 68.1(11) . . . . ? O26 Nd3 N7 O20 166.2(12) . . . . ? O22 Nd3 N7 O20 -19.1(15) . . . . ? O25 Nd3 N7 O20 144.6(14) . . . . ? O31 Nd3 N7 O20 -133.0(11) . . . . ? O29 Nd3 N7 O20 60.3(12) . . . . ? O19 Nd3 N7 O20 -174.8(19) . . . . ? O23 Nd3 N7 O20 -13.9(12) . . . . ? O31' Nd3 N7 O20 -119.0(11) . . . . ? O33 Nd3 N7 O20 -85.3(12) . . . . ? O28 Nd3 N7 O20 97.8(13) . . . . ? N11 Nd3 N7 O20 -106.7(11) . . . . ? O21 N7 O19 Nd3 -175.5(17) . . . . ? O20 N7 O19 Nd3 5.1(19) . . . . ? O26 Nd3 O19 N7 160.4(13) . . . . ? O22 Nd3 O19 N7 -55(2) . . . . ? O25 Nd3 O19 N7 153.3(12) . . . . ? O31 Nd3 O19 N7 -137.1(12) . . . . ? O29 Nd3 O19 N7 61.4(13) . . . . ? O20 Nd3 O19 N7 -2.9(11) . . . . ? O23 Nd3 O19 N7 -21.3(14) . . . . ? O31' Nd3 O19 N7 -129.1(11) . . . . ? O33 Nd3 O19 N7 -84.6(13) . . . . ? O28 Nd3 O19 N7 83.6(13) . . . . ? N11 Nd3 O19 N7 -108.3(12) . . . . ? O21 N7 O20 Nd3 175.6(18) . . . . ? O19 N7 O20 Nd3 -5.1(19) . . . . ? O26 Nd3 O20 N7 -16.2(14) . . . . ? O22 Nd3 O20 N7 166.8(11) . . . . ? O25 Nd3 O20 N7 -77(2) . . . . ? O31 Nd3 O20 N7 51.8(11) . . . . ? O29 Nd3 O20 N7 -121.0(12) . . . . ? O19 Nd3 O20 N7 2.9(11) . . . . ? O23 Nd3 O20 N7 165.1(13) . . . . ? O31' Nd3 O20 N7 72.3(11) . . . . ? O33 Nd3 O20 N7 88.4(13) . . . . ? O28 Nd3 O20 N7 -74.4(12) . . . . ? N11 Nd3 O20 N7 73.0(11) . . . . ? O26 Nd3 N8 O24 -36(27) . . . . ? O22 Nd3 N8 O24 -36(26) . . . . ? O25 Nd3 N8 O24 -21(27) . . . . ? O31 Nd3 N8 O24 -104(27) . . . . ? O29 Nd3 N8 O24 55(27) . . . . ? O19 Nd3 N8 O24 162(27) . . . . ? O20 Nd3 N8 O24 142(27) . . . . ? O23 Nd3 N8 O24 143(27) . . . . ? O31' Nd3 N8 O24 -97(27) . . . . ? O33 Nd3 N8 O24 -144(27) . . . . ? O28 Nd3 N8 O24 67(27) . . . . ? N11 Nd3 N8 O24 -125(27) . . . . ? O26 Nd3 N8 O23 -178.5(15) . . . . ? O22 Nd3 N8 O23 -179(2) . . . . ? O25 Nd3 N8 O23 -163.6(15) . . . . ? O31 Nd3 N8 O23 113.6(13) . . . . ? O29 Nd3 N8 O23 -87.3(14) . . . . ? O19 Nd3 N8 O23 19.1(17) . . . . ? O20 Nd3 N8 O23 -1.3(14) . . . . ? O31' Nd3 N8 O23 119.8(14) . . . . ? O33 Nd3 N8 O23 73.5(15) . . . . ? O28 Nd3 N8 O23 -75.8(15) . . . . ? N11 Nd3 N8 O23 91.9(14) . . . . ? O26 Nd3 N8 O22 0.5(17) . . . . ? O25 Nd3 N8 O22 15.4(13) . . . . ? O31 Nd3 N8 O22 -67.4(11) . . . . ? O29 Nd3 N8 O22 91.7(12) . . . . ? O19 Nd3 N8 O22 -161.9(10) . . . . ? O20 Nd3 N8 O22 177.7(11) . . . . ? O23 Nd3 N8 O22 179(2) . . . . ? O31' Nd3 N8 O22 -61.2(11) . . . . ? O33 Nd3 N8 O22 -107.5(12) . . . . ? O28 Nd3 N8 O22 103.2(12) . . . . ? N11 Nd3 N8 O22 -89.1(11) . . . . ? O24 N8 O22 Nd3 178.0(16) . . . . ? O23 N8 O22 Nd3 1.0(19) . . . . ? O26 Nd3 O22 N8 -179.7(11) . . . . ? O25 Nd3 O22 N8 -163.9(13) . . . . ? O31 Nd3 O22 N8 118.8(11) . . . . ? O29 Nd3 O22 N8 -81.4(12) . . . . ? O19 Nd3 O22 N8 40(2) . . . . ? O20 Nd3 O22 N8 -2.6(13) . . . . ? O23 Nd3 O22 N8 -0.6(11) . . . . ? O31' Nd3 O22 N8 117.1(11) . . . . ? O33 Nd3 O22 N8 69.4(12) . . . . ? O28 Nd3 O22 N8 -91.9(13) . . . . ? N11 Nd3 O22 N8 91.9(11) . . . . ? O24 N8 O23 Nd3 -177.9(17) . . . . ? O22 N8 O23 Nd3 -0.9(19) . . . . ? O26 Nd3 O23 N8 5(5) . . . . ? O22 Nd3 O23 N8 0.6(11) . . . . ? O25 Nd3 O23 N8 18.8(17) . . . . ? O31 Nd3 O23 N8 -77.2(14) . . . . ? O29 Nd3 O23 N8 85.4(14) . . . . ? O19 Nd3 O23 N8 -166.3(12) . . . . ? O20 Nd3 O23 N8 178.6(15) . . . . ? O31' Nd3 O23 N8 -63.0(14) . . . . ? O33 Nd3 O23 N8 -100.3(15) . . . . ? O28 Nd3 O23 N8 115.3(14) . . . . ? N11 Nd3 O23 N8 -89.2(13) . . . . ? O26 Nd3 N9 O27 -45(47) . . . . ? O22 Nd3 N9 O27 152(48) . . . . ? O25 Nd3 N9 O27 135(49) . . . . ? O31 Nd3 N9 O27 -110(48) . . . . ? O29 Nd3 N9 O27 76(48) . . . . ? O19 Nd3 N9 O27 -38(48) . . . . ? O20 Nd3 N9 O27 -11(49) . . . . ? O23 Nd3 N9 O27 140(48) . . . . ? O31' Nd3 N9 O27 -131(48) . . . . ? O33 Nd3 N9 O27 -119(48) . . . . ? O28 Nd3 N9 O27 30(48) . . . . ? N11 Nd3 N9 O27 -116(48) . . . . ? O26 Nd3 N9 O25 -179(3) . . . . ? O22 Nd3 N9 O25 17(2) . . . . ? O31 Nd3 N9 O25 116(2) . . . . ? O29 Nd3 N9 O25 -58(2) . . . . ? O19 Nd3 N9 O25 -172.2(19) . . . . ? O20 Nd3 N9 O25 -145.2(17) . . . . ? O23 Nd3 N9 O25 6(3) . . . . ? O31' Nd3 N9 O25 94.7(19) . . . . ? O33 Nd3 N9 O25 107(2) . . . . ? O28 Nd3 N9 O25 -104(2) . . . . ? N11 Nd3 N9 O25 109.9(19) . . . . ? O22 Nd3 N9 O26 -163.3(17) . . . . ? O25 Nd3 N9 O26 179(3) . . . . ? O31 Nd3 N9 O26 -64.8(17) . . . . ? O29 Nd3 N9 O26 120.9(17) . . . . ? O19 Nd3 N9 O26 7.2(18) . . . . ? O20 Nd3 N9 O26 34(2) . . . . ? O23 Nd3 N9 O26 -175.1(15) . . . . ? O31' Nd3 N9 O26 -86.0(17) . . . . ? O33 Nd3 N9 O26 -74.0(18) . . . . ? O28 Nd3 N9 O26 75.0(17) . . . . ? N11 Nd3 N9 O26 -70.8(17) . . . . ? O27 N9 O25 Nd3 -177(3) . . . . ? O26 N9 O25 Nd3 -1(3) . . . . ? O26 Nd3 O25 N9 0.4(17) . . . . ? O22 Nd3 O25 N9 -162(2) . . . . ? O31 Nd3 O25 N9 -58.3(18) . . . . ? O29 Nd3 O25 N9 120(2) . . . . ? O19 Nd3 O25 N9 9(2) . . . . ? O20 Nd3 O25 N9 75(3) . . . . ? O23 Nd3 O25 N9 -176.3(17) . . . . ? O31' Nd3 O25 N9 -78.6(19) . . . . ? O33 Nd3 O25 N9 -88(2) . . . . ? O28 Nd3 O25 N9 72.1(19) . . . . ? N11 Nd3 O25 N9 -74.4(19) . . . . ? O27 N9 O26 Nd3 178(2) . . . . ? O25 N9 O26 Nd3 1(3) . . . . ? O22 Nd3 O26 N9 19.3(19) . . . . ? O25 Nd3 O26 N9 -0.4(16) . . . . ? O31 Nd3 O26 N9 103.6(17) . . . . ? O29 Nd3 O26 N9 -62.2(17) . . . . ? O19 Nd3 O26 N9 -172.7(18) . . . . ? O20 Nd3 O26 N9 -157.6(15) . . . . ? O23 Nd3 O26 N9 16(5) . . . . ? O31' Nd3 O26 N9 86.1(16) . . . . ? O33 Nd3 O26 N9 117.2(17) . . . . ? O28 Nd3 O26 N9 -98.4(18) . . . . ? N11 Nd3 O26 N9 110.1(16) . . . . ? O26 Nd3 N10 O29 129.0(15) . . . . ? O22 Nd3 N10 O29 8.5(15) . . . . ? O25 Nd3 N10 O29 79.4(15) . . . . ? O31 Nd3 N10 O29 135.7(13) . . . . ? O19 Nd3 N10 O29 -156.5(15) . . . . ? O20 Nd3 N10 O29 -108.2(15) . . . . ? O23 Nd3 N10 O29 -40.3(15) . . . . ? O31' Nd3 N10 O29 91.1(18) . . . . ? O33 Nd3 N10 O29 -91(2) . . . . ? O28 Nd3 N10 O29 174(3) . . . . ? N11 Nd3 N10 O29 -153.1(17) . . . . ? O26 Nd3 N10 O30 -84(34) . . . . ? O22 Nd3 N10 O30 156(34) . . . . ? O25 Nd3 N10 O30 -133(34) . . . . ? O31 Nd3 N10 O30 -77(34) . . . . ? O29 Nd3 N10 O30 147(34) . . . . ? O19 Nd3 N10 O30 -9(34) . . . . ? O20 Nd3 N10 O30 39(34) . . . . ? O23 Nd3 N10 O30 107(34) . . . . ? O31' Nd3 N10 O30 -122(33) . . . . ? O33 Nd3 N10 O30 57(34) . . . . ? O28 Nd3 N10 O30 -39(33) . . . . ? N11 Nd3 N10 O30 -6(35) . . . . ? O26 Nd3 N10 O28 -45.1(16) . . . . ? O22 Nd3 N10 O28 -165.6(16) . . . . ? O25 Nd3 N10 O28 -94.8(16) . . . . ? O31 Nd3 N10 O28 -38(2) . . . . ? O29 Nd3 N10 O28 -174(3) . . . . ? O19 Nd3 N10 O28 29.3(16) . . . . ? O20 Nd3 N10 O28 77.6(16) . . . . ? O23 Nd3 N10 O28 145.5(16) . . . . ? O31' Nd3 N10 O28 -83(2) . . . . ? O33 Nd3 N10 O28 95(2) . . . . ? N11 Nd3 N10 O28 33(3) . . . . ? O29 N10 O28 Nd3 -5(2) . . . . ? O30 N10 O28 Nd3 177.8(19) . . . . ? O26 Nd3 O28 N10 132.1(17) . . . . ? O22 Nd3 O28 N10 16.9(18) . . . . ? O25 Nd3 O28 N10 82.4(16) . . . . ? O31 Nd3 O28 N10 156.7(13) . . . . ? O29 Nd3 O28 N10 3.0(13) . . . . ? O19 Nd3 O28 N10 -148.8(17) . . . . ? O20 Nd3 O28 N10 -96.7(16) . . . . ? O23 Nd3 O28 N10 -37.4(17) . . . . ? O31' Nd3 O28 N10 139.6(13) . . . . ? O33 Nd3 O28 N10 -127.8(16) . . . . ? N11 Nd3 O28 N10 -169.8(10) . . . . ? O30 N10 O29 Nd3 -178(2) . . . . ? O28 N10 O29 Nd3 5(2) . . . . ? O26 Nd3 O29 N10 -53.2(16) . . . . ? O22 Nd3 O29 N10 -171.3(16) . . . . ? O25 Nd3 O29 N10 -96.8(16) . . . . ? O31 Nd3 O29 N10 -91.2(16) . . . . ? O19 Nd3 O29 N10 25.6(16) . . . . ? O20 Nd3 O29 N10 69.2(15) . . . . ? O23 Nd3 O29 N10 137.7(16) . . . . ? O31' Nd3 O29 N10 -133.6(12) . . . . ? O33 Nd3 O29 N10 127.8(16) . . . . ? O28 Nd3 O29 N10 -3.3(14) . . . . ? N11 Nd3 O29 N10 160.1(12) . . . . ? O26 Nd3 N11 O33 162.9(15) . . . . ? O22 Nd3 N11 O33 -77.0(15) . . . . ? O25 Nd3 N11 O33 -149.3(15) . . . . ? O31 Nd3 N11 O33 175.1(14) . . . . ? O29 Nd3 N11 O33 -49(2) . . . . ? O19 Nd3 N11 O33 88.4(15) . . . . ? O20 Nd3 N11 O33 40.8(15) . . . . ? O23 Nd3 N11 O33 -27.8(15) . . . . ? O31' Nd3 N11 O33 -140.5(14) . . . . ? O28 Nd3 N11 O33 108.7(17) . . . . ? O26 Nd3 N11 O32 110(23) . . . . ? O22 Nd3 N11 O32 -130(23) . . . . ? O25 Nd3 N11 O32 157(23) . . . . ? O31 Nd3 N11 O32 122(23) . . . . ? O29 Nd3 N11 O32 -103(23) . . . . ? O19 Nd3 N11 O32 35(23) . . . . ? O20 Nd3 N11 O32 -12(23) . . . . ? O23 Nd3 N11 O32 -81(23) . . . . ? O31' Nd3 N11 O32 166(23) . . . . ? O33 Nd3 N11 O32 -53(23) . . . . ? O28 Nd3 N11 O32 55(23) . . . . ? O26 Nd3 N11 O31 -12.2(4) . . . . ? O22 Nd3 N11 O31 108.0(3) . . . . ? O25 Nd3 N11 O31 35.7(5) . . . . ? O29 Nd3 N11 O31 135.7(17) . . . . ? O19 Nd3 N11 O31 -86.7(3) . . . . ? O20 Nd3 N11 O31 -134.3(3) . . . . ? O23 Nd3 N11 O31 157.1(3) . . . . ? O31' Nd3 N11 O31 44.39(2) . . . . ? O33 Nd3 N11 O31 -175.1(14) . . . . ? O28 Nd3 N11 O31 -66.4(10) . . . . ? O26 Nd3 N11' O31' -46.3(4) . . . . ? O22 Nd3 N11' O31' 74.9(3) . . . . ? O25 Nd3 N11' O31' 3.1(4) . . . . ? O31 Nd3 N11' O31' -56.54(3) . . . . ? O29 Nd3 N11' O31' 69.7(13) . . . . ? O19 Nd3 N11' O31' -121.0(3) . . . . ? O20 Nd3 N11' O31' -168.1(3) . . . . ? O23 Nd3 N11' O31' 123.0(3) . . . . ? O33 Nd3 N11' O31' 168.8(11) . . . . ? O28 Nd3 N11' O31' -82.6(11) . . . . ? N11 Nd3 N11' O31' -152.02(2) . . . . ? O26 Nd3 N11' O32' 17(20) . . . . ? O22 Nd3 N11' O32' 138(20) . . . . ? O25 Nd3 N11' O32' 66(20) . . . . ? O31 Nd3 N11' O32' 7(20) . . . . ? O29 Nd3 N11' O32' 133(21) . . . . ? O19 Nd3 N11' O32' -58(20) . . . . ? O20 Nd3 N11' O32' -105(20) . . . . ? O23 Nd3 N11' O32' -174(20) . . . . ? O31' Nd3 N11' O32' 63(20) . . . . ? O33 Nd3 N11' O32' -128(20) . . . . ? O28 Nd3 N11' O32' -19(21) . . . . ? N11 Nd3 N11' O32' -89(20) . . . . ? O26 Nd3 N11' O33 144.9(12) . . . . ? O22 Nd3 N11' O33 -93.9(12) . . . . ? O25 Nd3 N11' O33 -165.7(12) . . . . ? O31 Nd3 N11' O33 134.7(11) . . . . ? O29 Nd3 N11' O33 -99.1(17) . . . . ? O19 Nd3 N11' O33 70.3(12) . . . . ? O20 Nd3 N11' O33 23.1(12) . . . . ? O23 Nd3 N11' O33 -45.7(12) . . . . ? O31' Nd3 N11' O33 -168.8(11) . . . . ? O28 Nd3 N11' O33 108.6(16) . . . . ? N11 Nd3 N11' O33 39.2(11) . . . . ? O33 N11 O31 Nd3 -5.4(16) . . . . ? O32 N11 O31 Nd3 -174(3) . . . . ? O26 Nd3 O31 N11 166.0(5) . . . . ? O22 Nd3 O31 N11 -74.9(3) . . . . ? O25 Nd3 O31 N11 -145.1(5) . . . . ? O29 Nd3 O31 N11 -150.6(11) . . . . ? O19 Nd3 O31 N11 86.7(4) . . . . ? O20 Nd3 O31 N11 50.5(3) . . . . ? O23 Nd3 O31 N11 -26.2(4) . . . . ? O31' Nd3 O31 N11 -69.86(3) . . . . ? O33 Nd3 O31 N11 2.5(7) . . . . ? O28 Nd3 O31 N11 138.8(6) . . . . ? O32' N11' O31' Nd3 -173(3) . . . . ? O33 N11' O31' Nd3 10.7(11) . . . . ? O26 Nd3 O31' N11' 131.2(5) . . . . ? O22 Nd3 O31' N11' -102.7(3) . . . . ? O25 Nd3 O31' N11' -176.9(4) . . . . ? O31 Nd3 O31' N11' 82.34(3) . . . . ? O29 Nd3 O31' N11' -139.7(9) . . . . ? O19 Nd3 O31' N11' 59.4(3) . . . . ? O20 Nd3 O31' N11' 13.4(3) . . . . ? O23 Nd3 O31' N11' -59.2(4) . . . . ? O33 Nd3 O31' N11' -7.8(8) . . . . ? O28 Nd3 O31' N11' 123.7(8) . . . . ? N11 Nd3 O31' N11' 11.850(10) . . . . ? O32 N11 O33 N11' -108(3) . . . . ? O31 N11 O33 N11' 82.4(11) . . . . ? Nd3 N11 O33 N11' 77.2(11) . . . . ? O32 N11 O33 Nd3 175(3) . . . . ? O31 N11 O33 Nd3 5.2(15) . . . . ? O31' N11' O33 N11 -113.3(11) . . . . ? O32' N11' O33 N11 70(3) . . . . ? Nd3 N11' O33 N11 -103.2(13) . . . . ? O31' N11' O33 Nd3 -10.1(10) . . . . ? O32' N11' O33 Nd3 173(3) . . . . ? O26 Nd3 O33 N11 -18.2(16) . . . . ? O22 Nd3 O33 N11 102.7(14) . . . . ? O25 Nd3 O33 N11 36.4(17) . . . . ? O31 Nd3 O33 N11 -3.0(9) . . . . ? O29 Nd3 O33 N11 160.7(9) . . . . ? O19 Nd3 O33 N11 -86.4(14) . . . . ? O20 Nd3 O33 N11 -137.7(15) . . . . ? O23 Nd3 O33 N11 150.8(15) . . . . ? O31' Nd3 O33 N11 23.6(9) . . . . ? O28 Nd3 O33 N11 -106.6(16) . . . . ? O26 Nd3 O33 N11' -37.4(12) . . . . ? O22 Nd3 O33 N11' 83.5(10) . . . . ? O25 Nd3 O33 N11' 17.2(14) . . . . ? O31 Nd3 O33 N11' -22.2(6) . . . . ? O29 Nd3 O33 N11' 141.5(9) . . . . ? O19 Nd3 O33 N11' -105.6(11) . . . . ? O20 Nd3 O33 N11' -156.9(12) . . . . ? O23 Nd3 O33 N11' 131.6(11) . . . . ? O31' Nd3 O33 N11' 4.4(4) . . . . ? O28 Nd3 O33 N11' -125.9(13) . . . . ? N11 Nd3 O33 N11' -19.3(5) . . . . ? O38A N13A O37A O39A 178.0 . . . . ? O38A N13A O39A O37A -176.4 . . . . ? O38B N13B O37B O39B -153.3 . . . . ? O37B N13B O38B O39B 152.8 . . . . ? O37B N13B O39B O38B -161.3 . . . . ? O38B N13B O39B O37B 161.3 . . . . ? N13B O38B O39B O37B -12.3 . . . . ? N13B O37B O39B O38B 11.3 . . . . ? _diffrn_measured_fraction_theta_max 0.371 _diffrn_reflns_theta_full 31.80 _diffrn_measured_fraction_theta_full 0.371 _refine_diff_density_max 1.345 _refine_diff_density_min -1.279 _refine_diff_density_rms 0.144 data_sad1 _database_code_CSD 187765 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C74 H86 N5 Nd O19 P4' _chemical_formula_weight 1617.60 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' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nd' 'Nd' -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.2909(8) _cell_length_b 14.9667(9) _cell_length_c 20.0288(11) _cell_angle_alpha 86.4940(10) _cell_angle_beta 79.8130(10) _cell_angle_gamma 83.3800(10) _cell_volume 3891.8(4) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'long plate' _exptl_crystal_colour 'pale blue' _exptl_crystal_size_max 1.15 _exptl_crystal_size_mid 0.46 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.380 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1674 _exptl_absorpt_coefficient_mu 0.820 _exptl_absorpt_correction_type 'SADABS correction' _exptl_absorpt_correction_T_min 0.828143 _exptl_absorpt_correction_T_max 1.000000 _exptl_absorpt_process_details ? _exptl_special_details ; +-h,+-k,+-l for theta less than 29 degrees ; _diffrn_ambient_temperature 293(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/Siemens Smart/P4 CCD' _diffrn_measurement_method hemisphere _diffrn_detector_area_resol_mean '10 s/frame' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22883 _diffrn_reflns_av_R_equivalents 0.0276 _diffrn_reflns_av_sigmaI/netI 0.0361 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 29.02 _reflns_number_total 12021 _reflns_number_gt 10188 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART V4.0 (Bruker/Siemens)' _computing_cell_refinement 'SMART V4.0 (Bruker/Siemens)' _computing_data_reduction 'SAINT V5.1 (Bruker/Siemens)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL V5.0 (Siemens, 1994)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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. all ethanols are disordered; their positions and occupancies are fixed; all ordered non-hydrogen atoms vary anisotropically; disordered non= hydrogen atoms are are varied isotropically; all hydrogens included in idealized positions and have fixed isotropic U's set to 1.25U[equiv or iso] of parent atom. ; _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^)+(0.0829P)^2^+5.0429P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12021 _refine_ls_number_parameters 821 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0564 _refine_ls_R_factor_gt 0.0457 _refine_ls_wR_factor_ref 0.1363 _refine_ls_wR_factor_gt 0.1292 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.004 _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 Nd Nd 0.507742(17) 0.721701(15) 0.741480(13) 0.02933(9) Uani 1 1 d . . . P1 P 0.63166(9) 0.66994(8) 0.89533(7) 0.0356(3) Uani 1 1 d . . . P2 P 0.26873(9) 0.85795(8) 0.81418(7) 0.0336(3) Uani 1 1 d . . . P3 P 0.74085(9) 0.81613(8) 0.66116(7) 0.0367(3) Uani 1 1 d . . . P4 P 0.38735(9) 0.69718(7) 0.59035(7) 0.0328(3) Uani 1 1 d . . . O1 O 0.5336(2) 0.8485(2) 0.80619(17) 0.0324(7) Uani 1 1 d . . . O2 O 0.5842(3) 0.6576(2) 0.83450(18) 0.0413(8) Uani 1 1 d . . . O3 O 0.3349(2) 0.7756(2) 0.78737(18) 0.0389(8) Uani 1 1 d . . . O4 O 0.4775(2) 0.8585(2) 0.66896(18) 0.0347(7) Uani 1 1 d . . . O5 O 0.4476(2) 0.6735(2) 0.64679(17) 0.0374(8) Uani 1 1 d . . . O6 O 0.6738(2) 0.7405(2) 0.68016(18) 0.0388(8) Uani 1 1 d . . . O7 O 0.5814(4) 0.5590(3) 0.7185(2) 0.0616(12) Uani 1 1 d . . . O8 O 0.4291(3) 0.5765(3) 0.7794(2) 0.0590(11) Uani 1 1 d . . . O9 O 0.5008(6) 0.4424(3) 0.7546(3) 0.125(3) Uani 1 1 d . . . N3 N 0.5046(6) 0.5237(3) 0.7506(3) 0.0622(15) Uani 1 1 d . . . N1 N 0.4972(3) 0.8689(2) 0.8705(2) 0.0320(9) Uani 1 1 d . . . C1 C 0.4031(4) 0.9192(3) 0.8858(3) 0.0384(12) Uani 1 1 d . . . C2 C 0.3660(4) 0.9415(3) 0.9517(3) 0.0452(13) Uani 1 1 d . . . H2A H 0.3023 0.9750 0.9618 0.056 Uiso 1 1 calc R . . C3 C 0.4204(4) 0.9157(4) 1.0033(3) 0.0470(13) Uani 1 1 d . . . C4 C 0.5160(4) 0.8662(3) 0.9861(3) 0.0430(13) Uani 1 1 d . . . H4A H 0.5550 0.8484 1.0198 0.054 Uiso 1 1 calc R . . C5 C 0.5542(4) 0.8432(3) 0.9203(3) 0.0348(11) Uani 1 1 d . . . C6 C 0.6538(3) 0.7867(3) 0.9008(3) 0.0365(11) Uani 1 1 d . . . H6A H 0.6973 0.7909 0.9343 0.046 Uiso 1 1 calc R . . H6B H 0.6888 0.8086 0.8573 0.046 Uiso 1 1 calc R . . C7 C 0.3450(3) 0.9454(3) 0.8284(3) 0.0396(12) Uani 1 1 d . . . H7A H 0.3932 0.9569 0.7873 0.050 Uiso 1 1 calc R . . H7B H 0.3002 1.0005 0.8388 0.050 Uiso 1 1 calc R . . C8 C 0.3745(5) 0.9350(4) 1.0760(3) 0.0596(16) Uani 1 1 d . . . H8A H 0.4290 0.9310 1.1029 0.074 Uiso 1 1 calc R . . H8B H 0.3403 0.9959 1.0782 0.074 Uiso 1 1 calc R . . C9 C 0.2995(7) 0.8706(6) 1.1050(4) 0.103(3) Uani 1 1 d . . . H9A H 0.2721 0.8842 1.1513 0.129 Uiso 1 1 calc R . . H9B H 0.3335 0.8104 1.1033 0.129 Uiso 1 1 calc R . . H9C H 0.2447 0.8757 1.0792 0.129 Uiso 1 1 calc R . . C10 C 0.5467(4) 0.6411(3) 0.9711(3) 0.0401(12) Uani 1 1 d . . . C11 C 0.4511(4) 0.6148(4) 0.9649(3) 0.0515(15) Uani 1 1 d . . . H11A H 0.4340 0.6105 0.9222 0.064 Uiso 1 1 calc R . . C12 C 0.3819(5) 0.5953(4) 1.0234(4) 0.070(2) Uani 1 1 d . . . H12A H 0.3182 0.5780 1.0198 0.088 Uiso 1 1 calc R . . C13 C 0.4069(7) 0.6015(4) 1.0856(4) 0.076(2) Uani 1 1 d . . . H13A H 0.3599 0.5891 1.1243 0.095 Uiso 1 1 calc R . . C14 C 0.5005(7) 0.6258(4) 1.0917(4) 0.076(2) Uani 1 1 d . . . H14A H 0.5176 0.6285 1.1345 0.095 Uiso 1 1 calc R . . C15 C 0.5701(5) 0.6464(4) 1.0345(3) 0.0615(17) Uani 1 1 d . . . H15A H 0.6333 0.6640 1.0391 0.077 Uiso 1 1 calc R . . C16 C 0.7553(4) 0.6054(3) 0.8903(3) 0.0464(13) Uani 1 1 d . . . C17 C 0.8183(5) 0.6110(4) 0.9382(4) 0.0672(19) Uani 1 1 d . . . H17A H 0.7968 0.6491 0.9741 0.084 Uiso 1 1 calc R . . C18 C 0.9128(6) 0.5599(6) 0.9322(5) 0.091(3) Uani 1 1 d . . . H18A H 0.9552 0.5641 0.9639 0.114 Uiso 1 1 calc R . . C19 C 0.9434(6) 0.5041(6) 0.8803(6) 0.103(3) Uani 1 1 d . . . H19A H 1.0062 0.4687 0.8775 0.129 Uiso 1 1 calc R . . C20 C 0.8842(6) 0.4986(5) 0.8321(5) 0.090(3) Uani 1 1 d . . . H20A H 0.9073 0.4613 0.7958 0.113 Uiso 1 1 calc R . . C21 C 0.7876(5) 0.5499(4) 0.8376(3) 0.0589(16) Uani 1 1 d . . . H21A H 0.7460 0.5458 0.8053 0.074 Uiso 1 1 calc R . . C22 C 0.1881(3) 0.9077(3) 0.7558(3) 0.0386(11) Uani 1 1 d . . . C23 C 0.1530(4) 0.9995(4) 0.7540(3) 0.0563(16) Uani 1 1 d . . . H23A H 0.1725 1.0378 0.7831 0.070 Uiso 1 1 calc R . . C24 C 0.0891(5) 1.0327(4) 0.7085(4) 0.071(2) Uani 1 1 d . . . H24A H 0.0656 1.0936 0.7072 0.089 Uiso 1 1 calc R . . C25 C 0.0603(4) 0.9769(5) 0.6656(3) 0.0659(19) Uani 1 1 d . . . H25A H 0.0180 1.0003 0.6350 0.082 Uiso 1 1 calc R . . C26 C 0.0933(4) 0.8861(5) 0.6672(3) 0.0620(17) Uani 1 1 d . . . H26A H 0.0736 0.8482 0.6379 0.078 Uiso 1 1 calc R . . C27 C 0.1561(4) 0.8521(4) 0.7131(3) 0.0500(14) Uani 1 1 d . . . H27A H 0.1771 0.7906 0.7152 0.063 Uiso 1 1 calc R . . C28 C 0.1883(4) 0.8292(3) 0.8918(3) 0.0414(12) Uani 1 1 d . . . C29 C 0.1232(4) 0.8924(4) 0.9307(3) 0.0541(14) Uani 1 1 d . . . H29A H 0.1227 0.9531 0.9176 0.068 Uiso 1 1 calc R . . C30 C 0.0590(5) 0.8664(6) 0.9888(4) 0.074(2) Uani 1 1 d . . . H30A H 0.0157 0.9095 1.0146 0.092 Uiso 1 1 calc R . . C31 C 0.0592(6) 0.7781(6) 1.0083(4) 0.081(2) Uani 1 1 d . . . H31A H 0.0162 0.7611 1.0478 0.102 Uiso 1 1 calc R . . C32 C 0.1222(6) 0.7131(6) 0.9703(4) 0.083(2) Uani 1 1 d . . . H32A H 0.1209 0.6526 0.9837 0.104 Uiso 1 1 calc R . . C33 C 0.1871(5) 0.7384(4) 0.9123(4) 0.0623(17) Uani 1 1 d . . . H33A H 0.2302 0.6949 0.8868 0.078 Uiso 1 1 calc R . . N2 N 0.5181(3) 0.8738(2) 0.6035(2) 0.0306(9) Uani 1 1 d . . . C34 C 0.4649(3) 0.8574(3) 0.5544(3) 0.0331(11) Uani 1 1 d . . . C35 C 0.5070(4) 0.8746(3) 0.4871(3) 0.0389(12) Uani 1 1 d . . . H35A H 0.4717 0.8620 0.4533 0.049 Uiso 1 1 calc R . . C36 C 0.5999(4) 0.9099(3) 0.4689(3) 0.0405(12) Uani 1 1 d . . . C37 C 0.6495(4) 0.9277(3) 0.5216(3) 0.0389(12) Uani 1 1 d . . . H37A H 0.7116 0.9527 0.5112 0.049 Uiso 1 1 calc R . . C38 C 0.6095(4) 0.9095(3) 0.5883(3) 0.0356(12) Uani 1 1 d . . . C39 C 0.6644(4) 0.9214(3) 0.6460(3) 0.0390(11) Uani 1 1 d . . . H39A H 0.6151 0.9370 0.6864 0.049 Uiso 1 1 calc R . . H39B H 0.7084 0.9694 0.6345 0.049 Uiso 1 1 calc R . . C40 C 0.3652(3) 0.8181(3) 0.5753(3) 0.0359(11) Uani 1 1 d . . . H40A H 0.3237 0.8311 0.5400 0.045 Uiso 1 1 calc R . . H40B H 0.3279 0.8455 0.6164 0.045 Uiso 1 1 calc R . . C41 C 0.6468(5) 0.9245(4) 0.3951(3) 0.0519(14) Uani 1 1 d . . . H41A H 0.5944 0.9534 0.3705 0.065 Uiso 1 1 calc R . . H41B H 0.7003 0.9643 0.3918 0.065 Uiso 1 1 calc R . . C42 C 0.6912(6) 0.8383(5) 0.3636(4) 0.076(2) Uani 1 1 d . . . H42A H 0.7197 0.8498 0.3168 0.095 Uiso 1 1 calc R . . H42B H 0.6382 0.7990 0.3664 0.095 Uiso 1 1 calc R . . H42C H 0.7443 0.8102 0.3871 0.095 Uiso 1 1 calc R . . C43 C 0.8141(4) 0.8313(4) 0.7258(3) 0.0433(12) Uani 1 1 d . . . C44 C 0.8144(4) 0.9127(4) 0.7559(3) 0.0529(14) Uani 1 1 d . . . H44A H 0.7779 0.9645 0.7407 0.066 Uiso 1 1 calc R . . C45 C 0.8686(5) 0.9167(5) 0.8078(3) 0.0648(17) Uani 1 1 d . . . H45A H 0.8686 0.9714 0.8276 0.081 Uiso 1 1 calc R . . C46 C 0.9229(5) 0.8408(6) 0.8309(3) 0.069(2) Uani 1 1 d . . . H46A H 0.9585 0.8439 0.8666 0.086 Uiso 1 1 calc R . . C47 C 0.9243(4) 0.7596(5) 0.8008(3) 0.0682(19) Uani 1 1 d . . . H47A H 0.9619 0.7084 0.8159 0.085 Uiso 1 1 calc R . . C48 C 0.8703(4) 0.7544(4) 0.7485(3) 0.0561(15) Uani 1 1 d . . . H48A H 0.8713 0.6998 0.7284 0.070 Uiso 1 1 calc R . . C49 C 0.8255(4) 0.7939(4) 0.5828(3) 0.0448(13) Uani 1 1 d . . . C50 C 0.8975(4) 0.8540(4) 0.5563(4) 0.0592(17) Uani 1 1 d . . . H50A H 0.9056 0.9019 0.5817 0.074 Uiso 1 1 calc R . . C51 C 0.9557(5) 0.8426(7) 0.4934(4) 0.083(2) Uani 1 1 d . . . H51A H 1.0026 0.8830 0.4755 0.103 Uiso 1 1 calc R . . C52 C 0.9441(6) 0.7702(8) 0.4566(4) 0.097(3) Uani 1 1 d . . . H52A H 0.9835 0.7624 0.4137 0.121 Uiso 1 1 calc R . . C53 C 0.8751(6) 0.7093(7) 0.4824(4) 0.090(3) Uani 1 1 d . . . H53A H 0.8692 0.6601 0.4577 0.112 Uiso 1 1 calc R . . C54 C 0.8141(5) 0.7225(5) 0.5463(4) 0.0626(17) Uani 1 1 d . . . H54A H 0.7661 0.6828 0.5639 0.078 Uiso 1 1 calc R . . C55 C 0.4594(4) 0.6522(3) 0.5133(3) 0.0367(11) Uani 1 1 d . . . C56 C 0.5547(4) 0.6053(3) 0.5149(3) 0.0485(14) Uani 1 1 d . . . H56A H 0.5790 0.5951 0.5558 0.061 Uiso 1 1 calc R . . C57 C 0.6146(5) 0.5732(4) 0.4549(4) 0.0621(17) Uani 1 1 d . . . H57A H 0.6796 0.5428 0.4555 0.078 Uiso 1 1 calc R . . C58 C 0.5766(5) 0.5868(4) 0.3950(4) 0.0660(17) Uani 1 1 d . . . H58A H 0.6165 0.5654 0.3551 0.082 Uiso 1 1 calc R . . C59 C 0.4816(5) 0.6310(4) 0.3932(3) 0.0625(17) Uani 1 1 d . . . H59A H 0.4562 0.6382 0.3525 0.078 Uiso 1 1 calc R . . C60 C 0.4234(5) 0.6649(4) 0.4515(3) 0.0526(14) Uani 1 1 d . . . H60A H 0.3594 0.6966 0.4500 0.066 Uiso 1 1 calc R . . C61 C 0.2626(4) 0.6573(3) 0.6111(3) 0.0388(12) Uani 1 1 d . . . C62 C 0.1873(4) 0.6764(4) 0.5702(3) 0.0541(15) Uani 1 1 d . . . H62A H 0.2002 0.7118 0.5304 0.068 Uiso 1 1 calc R . . C63 C 0.0942(5) 0.6426(5) 0.5891(4) 0.072(2) Uani 1 1 d . . . H63A H 0.0447 0.6534 0.5612 0.090 Uiso 1 1 calc R . . C64 C 0.0737(5) 0.5933(5) 0.6487(5) 0.086(3) Uani 1 1 d . . . H64A H 0.0100 0.5716 0.6613 0.108 Uiso 1 1 calc R . . C65 C 0.1457(5) 0.5757(5) 0.6899(4) 0.079(2) Uani 1 1 d . . . H65A H 0.1309 0.5420 0.7303 0.098 Uiso 1 1 calc R . . C66 C 0.2405(4) 0.6075(4) 0.6718(3) 0.0519(14) Uani 1 1 d . . . H66A H 0.2894 0.5958 0.7001 0.065 Uiso 1 1 calc R . . N4 N 0.7897(4) 1.1283(4) 0.5865(4) 0.086(2) Uani 1 1 d . . . O10 O 0.8340(3) 1.0776(3) 0.6249(3) 0.0799(15) Uani 1 1 d . . . O11 O 0.7908(5) 1.2144(4) 0.5920(4) 0.118(2) Uani 1 1 d . . . O12 O 0.7508(8) 1.1062(5) 0.5475(5) 0.213(6) Uani 1 1 d . . . N5 N 0.2132(4) 1.1509(4) 0.9470(4) 0.0692(16) Uani 1 1 d . . . O13 O 0.2529(6) 1.2174(4) 0.9412(4) 0.144(3) Uani 1 1 d . . . O14 O 0.2019(4) 1.1127(5) 1.0052(3) 0.0996(18) Uani 1 1 d . . . O15 O 0.1816(3) 1.1179(3) 0.9016(2) 0.0719(13) Uani 1 1 d . . . O16 O 0.4283 1.1466 0.8303 0.144 Uiso 0.50 1 d P A 1 H16A H 0.3757 1.1788 0.8499 0.179 Uiso 0.50 1 d P B 1 C68 C 0.5800 1.1647 0.7273 0.144 Uiso 0.50 1 d P A 1 H68A H 0.6002 1.2119 0.6947 0.179 Uiso 0.50 1 d P C 1 H68B H 0.6338 1.1472 0.7532 0.179 Uiso 0.50 1 d P D 1 H68C H 0.5677 1.1139 0.7040 0.179 Uiso 0.50 1 d P E 1 O16' O 0.5499 1.1261 0.7340 0.144 Uiso 0.50 1 d P A 2 H16B H 0.6042 1.1473 0.7134 0.179 Uiso 0.50 1 d P F 2 C68' C 0.4029 1.1443 0.8011 0.144 Uiso 0.50 1 d P A 2 H68D H 0.3492 1.1792 0.8300 0.179 Uiso 0.50 1 d P G 2 H68E H 0.3757 1.1229 0.7645 0.179 Uiso 0.50 1 d P H 2 H68F H 0.4301 1.0939 0.8270 0.179 Uiso 0.50 1 d P I 2 C67 C 0.4821 1.1985 0.7747 0.134 Uiso 1 1 d . . . H67A H 0.4973 1.2513 0.7942 0.167 Uiso 0.50 1 d P J 1 H67B H 0.4326 1.2187 0.7460 0.167 Uiso 0.50 1 d P K 1 H67C H 0.4593 1.2485 0.7467 0.167 Uiso 0.50 1 d P L 2 H67D H 0.5139 1.2193 0.8094 0.167 Uiso 0.50 1 d P M 2 O17 O 1.0940 0.7543 0.3002 0.191 Uiso 1 1 d . O . H17B H 1.1323 0.7572 0.3297 0.238 Uiso 0.50 1 d P N 1 C70 C 1.0590 0.7694 0.1960 0.186 Uiso 0.50 1 d P O 1 H70A H 1.0817 0.7858 0.1492 0.233 Uiso 0.50 1 d P P 1 H70B H 1.0448 0.7076 0.2000 0.233 Uiso 0.50 1 d P Q 1 H70C H 0.9977 0.8072 0.2133 0.233 Uiso 0.50 1 d P R 1 H17C H 1.1085 0.7858 0.3305 0.233 Uiso 0.50 1 d P S 2 C70' C 1.1284 0.7342 0.1783 0.250 Uiso 0.50 1 d P O 2 H70D H 1.1671 0.7590 0.1378 0.313 Uiso 0.50 1 d P T 2 H70E H 1.1511 0.6713 0.1836 0.313 Uiso 0.50 1 d P U 2 H70F H 1.0567 0.7415 0.1750 0.313 Uiso 0.50 1 d P V 2 C69 C 1.1442 0.7814 0.2374 0.237 Uiso 1 1 d . . . H69A H 1.2063 0.7430 0.2228 0.297 Uiso 0.50 1 d P W 1 H69B H 1.1590 0.8428 0.2361 0.297 Uiso 0.50 1 d P X 1 H69C H 1.2165 0.7751 0.2386 0.297 Uiso 0.50 1 d P Y 2 H69D H 1.1235 0.8443 0.2302 0.297 Uiso 0.50 1 d P Z 2 O18 O 0.1837 0.3491 0.8478 0.255 Uiso 1 1 d . . . H18B H 0.2150 0.3042 0.8260 0.319 Uiso 0.50 1 d P A 1 H18C H 0.2367 0.3436 0.8667 0.319 Uiso 0.50 1 d P B 2 C71 C 0.2447 0.4162 0.8404 0.150 Uiso 0.50 1 d P C 1 H71A H 0.2624 0.4251 0.7920 0.188 Uiso 0.50 1 d P D 1 H71B H 0.3065 0.3884 0.8549 0.188 Uiso 0.50 1 d P E 1 C72 C 0.2335 0.5127 0.8666 0.059 Uiso 0.50 1 d P C 1 H72A H 0.2953 0.5402 0.8498 0.074 Uiso 0.50 1 d P F 1 H72B H 0.1764 0.5477 0.8508 0.074 Uiso 0.50 1 d P G 1 H72C H 0.2217 0.5100 0.9153 0.074 Uiso 0.50 1 d P H 1 C71' C 0.2122 0.3257 0.7798 0.168 Uiso 0.50 1 d P C 2 H71C H 0.2453 0.2651 0.7792 0.210 Uiso 0.50 1 d P I 2 H71D H 0.2628 0.3639 0.7582 0.210 Uiso 0.50 1 d P J 2 C72' C 0.1385 0.3301 0.7413 0.186 Uiso 0.50 1 d P C 2 H72D H 0.1687 0.3124 0.6962 0.233 Uiso 0.50 1 d P K 2 H72E H 0.0883 0.2904 0.7607 0.233 Uiso 0.50 1 d P L 2 H72F H 0.1060 0.3907 0.7393 0.233 Uiso 0.50 1 d P M 2 O19 O 0.7966 0.4660 0.5933 0.152 Uiso 0.50 1 d P N 1 H19B H 0.7319 0.4802 0.6009 0.190 Uiso 0.50 1 d P O 1 C74 C 0.9241 0.4219 0.6662 0.070 Uiso 0.50 1 d P N 1 H74A H 0.9213 0.4139 0.7144 0.087 Uiso 0.50 1 d P P 1 H74B H 0.9506 0.3662 0.6450 0.087 Uiso 0.50 1 d P Q 1 H74C H 0.9682 0.4674 0.6488 0.087 Uiso 0.50 1 d P R 1 O19' O 0.8173 0.5302 0.6576 0.217 Uiso 0.50 1 d P N 2 H19C H 0.7855 0.5432 0.6970 0.271 Uiso 0.50 1 d P S 2 C74' C 0.8886 0.4487 0.5774 0.175 Uiso 0.50 1 d P N 2 H74D H 0.9069 0.3882 0.5628 0.219 Uiso 0.50 1 d P T 2 H74E H 0.8445 0.4808 0.5488 0.219 Uiso 0.50 1 d P U 2 H74F H 0.9497 0.4784 0.5744 0.219 Uiso 0.50 1 d P V 2 C73 C 0.8306 0.4469 0.6531 0.299 Uiso 1 1 d . . . H73A H 0.7902 0.4009 0.6751 0.373 Uiso 0.50 1 d P W 1 H73B H 0.8074 0.4997 0.6788 0.373 Uiso 0.50 1 d P X 1 H73C H 0.7671 0.4204 0.6584 0.373 Uiso 0.50 1 d P Y 2 H73D H 0.8728 0.4179 0.6841 0.373 Uiso 0.50 1 d P Z 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 Nd 0.02784(13) 0.03396(13) 0.02592(16) -0.00277(10) -0.00419(10) -0.00198(8) P1 0.0389(6) 0.0386(6) 0.0304(8) -0.0005(5) -0.0101(6) -0.0028(5) P2 0.0276(6) 0.0377(6) 0.0343(8) -0.0052(5) -0.0020(5) -0.0020(4) P3 0.0289(6) 0.0488(7) 0.0318(8) 0.0020(6) -0.0033(6) -0.0061(5) P4 0.0352(6) 0.0342(5) 0.0307(8) -0.0038(5) -0.0096(6) -0.0032(4) O1 0.0327(17) 0.0416(16) 0.0223(19) -0.0037(14) -0.0023(14) -0.0043(13) O2 0.053(2) 0.0391(16) 0.035(2) -0.0005(15) -0.0157(17) -0.0038(14) O3 0.0292(16) 0.0407(16) 0.045(2) -0.0094(15) 0.0000(15) -0.0027(13) O4 0.0368(17) 0.0377(15) 0.028(2) -0.0024(15) -0.0028(15) -0.0023(13) O5 0.0436(18) 0.0377(16) 0.033(2) -0.0020(15) -0.0120(15) -0.0033(13) O6 0.0311(16) 0.0403(16) 0.043(2) -0.0014(15) -0.0028(15) -0.0006(13) O7 0.082(3) 0.050(2) 0.053(3) -0.013(2) -0.025(2) 0.020(2) O8 0.084(3) 0.057(2) 0.045(3) 0.012(2) -0.025(2) -0.032(2) O9 0.298(9) 0.039(2) 0.044(4) 0.003(2) -0.042(4) -0.031(4) N3 0.130(5) 0.037(2) 0.026(3) -0.003(2) -0.032(3) -0.007(3) N1 0.036(2) 0.0335(18) 0.028(3) -0.0056(17) -0.0057(17) -0.0056(15) C1 0.038(3) 0.035(2) 0.043(4) -0.009(2) -0.005(2) -0.0047(18) C2 0.040(3) 0.050(3) 0.045(4) -0.021(3) -0.001(2) -0.005(2) C3 0.050(3) 0.052(3) 0.039(4) -0.012(3) 0.000(3) -0.011(2) C4 0.054(3) 0.048(3) 0.031(3) -0.005(2) -0.010(2) -0.014(2) C5 0.041(3) 0.037(2) 0.030(3) -0.003(2) -0.007(2) -0.0120(19) C6 0.036(2) 0.045(2) 0.029(3) 0.000(2) -0.008(2) -0.0067(19) C7 0.032(2) 0.039(2) 0.048(4) -0.007(2) -0.008(2) -0.0023(18) C8 0.072(4) 0.068(4) 0.038(4) -0.012(3) 0.000(3) -0.012(3) C9 0.112(7) 0.116(7) 0.070(6) -0.009(5) 0.017(5) -0.018(6) C10 0.051(3) 0.037(2) 0.031(3) 0.000(2) -0.004(2) -0.004(2) C11 0.049(3) 0.052(3) 0.052(4) 0.004(3) -0.006(3) -0.003(2) C12 0.052(4) 0.061(4) 0.088(6) 0.007(4) 0.015(4) -0.009(3) C13 0.103(6) 0.062(4) 0.048(5) 0.008(4) 0.024(4) -0.009(4) C14 0.130(7) 0.064(4) 0.032(4) -0.002(3) 0.006(4) -0.030(4) C15 0.085(5) 0.066(4) 0.036(4) 0.006(3) -0.009(3) -0.029(3) C16 0.044(3) 0.045(3) 0.047(4) 0.002(3) -0.007(3) 0.003(2) C17 0.060(4) 0.075(4) 0.069(5) 0.010(3) -0.029(4) 0.004(3) C18 0.061(4) 0.101(6) 0.113(8) 0.016(5) -0.040(5) 0.016(4) C19 0.063(5) 0.096(6) 0.140(9) 0.015(6) -0.017(6) 0.027(4) C20 0.069(5) 0.076(5) 0.114(8) -0.017(5) 0.004(5) 0.017(4) C21 0.053(3) 0.053(3) 0.064(5) -0.005(3) 0.002(3) 0.005(3) C22 0.028(2) 0.051(3) 0.036(3) 0.000(2) -0.003(2) -0.0053(19) C23 0.056(3) 0.050(3) 0.066(5) 0.008(3) -0.019(3) -0.010(2) C24 0.054(3) 0.060(3) 0.101(6) 0.020(4) -0.028(4) -0.004(3) C25 0.041(3) 0.099(5) 0.060(5) 0.024(4) -0.021(3) -0.012(3) C26 0.044(3) 0.095(5) 0.049(4) -0.014(3) -0.014(3) -0.001(3) C27 0.038(3) 0.060(3) 0.052(4) -0.011(3) -0.010(3) 0.001(2) C28 0.032(2) 0.054(3) 0.038(3) -0.004(2) -0.005(2) -0.004(2) C29 0.045(3) 0.064(3) 0.049(4) -0.010(3) 0.008(3) -0.008(3) C30 0.053(4) 0.102(6) 0.062(5) -0.011(4) 0.009(3) -0.009(4) C31 0.063(5) 0.124(7) 0.051(5) 0.021(5) 0.005(4) -0.021(4) C32 0.065(5) 0.092(5) 0.082(6) 0.040(5) 0.005(4) -0.012(4) C33 0.046(3) 0.065(4) 0.070(5) 0.009(3) 0.002(3) -0.001(3) N2 0.032(2) 0.0312(17) 0.028(3) 0.0007(17) -0.0037(18) -0.0014(14) C34 0.037(2) 0.031(2) 0.031(3) -0.002(2) -0.009(2) 0.0009(17) C35 0.049(3) 0.035(2) 0.034(3) -0.002(2) -0.013(2) 0.001(2) C36 0.042(3) 0.036(2) 0.039(4) 0.001(2) -0.002(2) 0.0015(19) C37 0.036(3) 0.041(2) 0.038(3) 0.005(2) -0.005(2) -0.0049(19) C38 0.038(3) 0.033(2) 0.036(3) -0.001(2) -0.008(2) -0.0030(18) C39 0.039(3) 0.040(2) 0.040(3) 0.001(2) -0.007(2) -0.0108(19) C40 0.033(2) 0.037(2) 0.039(3) -0.004(2) -0.011(2) 0.0016(18) C41 0.063(4) 0.054(3) 0.035(4) 0.008(3) -0.002(3) -0.005(3) C42 0.089(5) 0.080(5) 0.053(5) -0.005(4) 0.002(4) -0.004(4) C43 0.031(2) 0.065(3) 0.034(3) 0.007(3) -0.003(2) -0.011(2) C44 0.049(3) 0.070(4) 0.043(4) 0.001(3) -0.014(3) -0.014(3) C45 0.060(4) 0.095(5) 0.047(4) -0.007(4) -0.013(3) -0.028(3) C46 0.048(3) 0.122(6) 0.042(4) 0.008(4) -0.014(3) -0.024(4) C47 0.045(3) 0.105(5) 0.053(5) 0.025(4) -0.016(3) -0.005(3) C48 0.047(3) 0.075(4) 0.046(4) 0.007(3) -0.011(3) -0.002(3) C49 0.028(2) 0.067(3) 0.037(3) 0.007(3) -0.003(2) -0.002(2) C50 0.038(3) 0.082(4) 0.054(5) 0.013(4) -0.003(3) -0.006(3) C51 0.046(4) 0.131(7) 0.056(5) 0.030(5) 0.011(4) 0.004(4) C52 0.053(5) 0.177(10) 0.041(5) 0.009(6) 0.014(4) 0.028(5) C53 0.065(5) 0.147(8) 0.051(5) -0.032(5) -0.004(4) 0.020(5) C54 0.044(3) 0.086(4) 0.056(5) -0.013(4) -0.009(3) 0.005(3) C55 0.043(3) 0.033(2) 0.034(3) -0.005(2) -0.005(2) -0.0027(18) C56 0.050(3) 0.049(3) 0.047(4) -0.007(3) -0.008(3) -0.004(2) C57 0.055(4) 0.056(3) 0.069(5) -0.019(3) 0.002(3) 0.008(3) C58 0.084(5) 0.058(3) 0.047(4) -0.018(3) 0.015(3) -0.004(3) C59 0.090(5) 0.061(3) 0.035(4) -0.011(3) -0.009(3) 0.002(3) C60 0.068(4) 0.052(3) 0.039(4) -0.011(3) -0.012(3) 0.001(3) C61 0.037(3) 0.039(2) 0.040(3) -0.003(2) -0.005(2) -0.0032(19) C62 0.048(3) 0.062(3) 0.056(4) 0.005(3) -0.020(3) -0.009(2) C63 0.046(3) 0.085(4) 0.090(6) 0.008(4) -0.025(4) -0.017(3) C64 0.053(4) 0.083(5) 0.126(8) 0.027(5) -0.023(5) -0.027(3) C65 0.055(4) 0.084(5) 0.091(6) 0.031(4) -0.003(4) -0.019(3) C66 0.043(3) 0.058(3) 0.053(4) 0.008(3) -0.006(3) -0.005(2) N4 0.057(3) 0.079(4) 0.126(6) 0.054(4) -0.034(4) -0.025(3) O10 0.064(3) 0.077(3) 0.103(4) 0.038(3) -0.037(3) -0.013(2) O11 0.120(5) 0.082(4) 0.149(6) 0.025(4) -0.032(4) 0.001(3) O12 0.321(12) 0.146(6) 0.257(10) 0.109(7) -0.253(10) -0.129(7) N5 0.059(3) 0.062(3) 0.092(5) -0.019(3) -0.027(3) 0.002(2) O13 0.203(8) 0.100(4) 0.171(7) 0.013(4) -0.108(6) -0.077(5) O14 0.086(4) 0.128(5) 0.081(5) -0.021(4) -0.010(3) 0.007(3) O15 0.072(3) 0.080(3) 0.070(4) -0.036(3) -0.017(2) -0.006(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Nd O5 2.365(3) . ? Nd O6 2.367(3) . ? Nd O2 2.377(3) . ? Nd O3 2.385(3) . ? Nd O1 2.451(3) . ? Nd O4 2.474(3) . ? Nd O8 2.535(4) . ? Nd O7 2.556(4) . ? Nd N3 2.963(5) . ? P1 O2 1.497(3) . ? P1 C10 1.786(6) . ? P1 C16 1.798(5) . ? P1 C6 1.817(5) . ? P2 O3 1.498(3) . ? P2 C28 1.783(6) . ? P2 C22 1.795(5) . ? P2 C7 1.809(5) . ? P3 O6 1.510(3) . ? P3 C49 1.786(6) . ? P3 C43 1.792(5) . ? P3 C39 1.813(5) . ? P4 O5 1.500(3) . ? P4 C55 1.790(5) . ? P4 C61 1.798(5) . ? P4 C40 1.815(4) . ? O1 N1 1.333(5) . ? O4 N2 1.343(5) . ? O7 N3 1.259(7) . ? O8 N3 1.278(7) . ? O9 N3 1.221(6) . ? N1 C5 1.368(6) . ? N1 C1 1.378(6) . ? C1 C2 1.371(7) . ? C1 C7 1.505(7) . ? C2 C3 1.376(8) . ? C2 H2A 0.9300 . ? C3 C4 1.393(8) . ? C3 C8 1.507(8) . ? C4 C5 1.376(7) . ? C4 H4A 0.9300 . ? C5 C6 1.489(7) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.486(10) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C15 1.368(8) . ? C10 C11 1.401(7) . ? C11 C12 1.395(9) . ? C11 H11A 0.9300 . ? C12 C13 1.355(10) . ? C12 H12A 0.9300 . ? C13 C14 1.363(11) . ? C13 H13A 0.9300 . ? C14 C15 1.383(9) . ? C14 H14A 0.9300 . ? C15 H15A 0.9300 . ? C16 C21 1.362(8) . ? C16 C17 1.391(8) . ? C17 C18 1.384(9) . ? C17 H17A 0.9300 . ? C18 C19 1.350(13) . ? C18 H18A 0.9300 . ? C19 C20 1.361(12) . ? C19 H19A 0.9300 . ? C20 C21 1.408(9) . ? C20 H20A 0.9300 . ? C21 H21A 0.9300 . ? C22 C27 1.378(7) . ? C22 C23 1.399(7) . ? C23 C24 1.386(8) . ? C23 H23A 0.9300 . ? C24 C25 1.363(10) . ? C24 H24A 0.9300 . ? C25 C26 1.379(9) . ? C25 H25A 0.9300 . ? C26 C27 1.385(7) . ? C26 H26A 0.9300 . ? C27 H27A 0.9300 . ? C28 C29 1.383(8) . ? C28 C33 1.396(8) . ? C29 C30 1.379(9) . ? C29 H29A 0.9300 . ? C30 C31 1.355(11) . ? C30 H30A 0.9300 . ? C31 C32 1.379(11) . ? C31 H31A 0.9300 . ? C32 C33 1.381(10) . ? C32 H32A 0.9300 . ? C33 H33A 0.9300 . ? N2 C34 1.358(6) . ? N2 C38 1.361(6) . ? C34 C35 1.384(7) . ? C34 C40 1.494(6) . ? C35 C36 1.380(7) . ? C35 H35A 0.9300 . ? C36 C37 1.393(7) . ? C36 C41 1.511(8) . ? C37 C38 1.373(7) . ? C37 H37A 0.9300 . ? C38 C39 1.501(6) . ? C39 H39A 0.9700 . ? C39 H39B 0.9700 . ? C40 H40A 0.9700 . ? C40 H40B 0.9700 . ? C41 C42 1.485(9) . ? C41 H41A 0.9700 . ? C41 H41B 0.9700 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 C44 1.392(8) . ? C43 C48 1.395(7) . ? C44 C45 1.374(8) . ? C44 H44A 0.9300 . ? C45 C46 1.374(10) . ? C45 H45A 0.9300 . ? C46 C47 1.386(10) . ? C46 H46A 0.9300 . ? C47 C48 1.381(8) . ? C47 H47A 0.9300 . ? C48 H48A 0.9300 . ? C49 C54 1.369(8) . ? C49 C50 1.403(8) . ? C50 C51 1.365(9) . ? C50 H50A 0.9300 . ? C51 C52 1.386(13) . ? C51 H51A 0.9300 . ? C52 C53 1.381(13) . ? C52 H52A 0.9300 . ? C53 C54 1.401(9) . ? C53 H53A 0.9300 . ? C54 H54A 0.9300 . ? C55 C56 1.380(7) . ? C55 C60 1.399(7) . ? C56 C57 1.397(8) . ? C56 H56A 0.9300 . ? C57 C58 1.378(9) . ? C57 H57A 0.9300 . ? C58 C59 1.361(9) . ? C58 H58A 0.9300 . ? C59 C60 1.373(8) . ? C59 H59A 0.9300 . ? C60 H60A 0.9300 . ? C61 C66 1.390(8) . ? C61 C62 1.396(7) . ? C62 C63 1.374(8) . ? C62 H62A 0.9300 . ? C63 C64 1.366(10) . ? C63 H63A 0.9300 . ? C64 C65 1.364(10) . ? C64 H64A 0.9300 . ? C65 C66 1.379(8) . ? C65 H65A 0.9300 . ? C66 H66A 0.9300 . ? N4 O12 1.095(8) . ? N4 O10 1.226(6) . ? N4 O11 1.303(8) . ? N5 O13 1.170(7) . ? N5 O15 1.219(7) . ? N5 O14 1.258(8) . ? O16 C67 1.4480 . ? O16 H16A 0.8499 . ? O16 H68D 1.1082 . ? O16 H68F 0.7924 . ? C68 C67 1.5233 . ? C68 H68A 0.9599 . ? C68 H68B 0.9600 . ? C68 H68C 0.9600 . ? C68 H16B 0.4551 . ? O16' C67 1.5086 . ? O16' H68B 1.3183 . ? O16' H68C 0.6338 . ? O16' H16B 0.8501 . ? C68' C67 1.4110 . ? C68' H16A 1.1149 . ? C68' H68D 0.9600 . ? C68' H68E 0.9602 . ? C68' H68F 0.9600 . ? C68' H67B 1.5533 . ? C67 H67A 0.9599 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C67 H67D 0.9599 . ? O17 C69 1.3760 . ? O17 H17B 0.8500 . ? O17 H17C 0.8501 . ? C70 C69 1.5487 . ? C70 H70A 0.9600 . ? C70 H70B 0.9600 . ? C70 H70C 0.9600 . ? C70 H70F 0.6168 . ? C70' C69 1.4728 . ? C70' H70A 1.1341 . ? C70' H70B 1.2215 . ? C70' H70D 0.9599 . ? C70' H70E 0.9601 . ? C70' H70F 0.9601 . ? C70' H69A 1.5020 . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? C69 H69D 0.9600 . ? O18 C71 1.3469 . ? O18 C71' 1.4033 . ? O18 H18B 0.8500 . ? O18 H18C 0.8499 . ? C71 C72 1.5483 . ? C71 H18C 1.1857 . ? C71 H71A 0.9601 . ? C71 H71B 0.9600 . ? C72 H72A 0.9601 . ? C72 H72B 0.9600 . ? C72 H72C 0.9599 . ? C71' C72' 1.3428 . ? C71' H18B 0.9663 . ? C71' H71C 0.9600 . ? C71' H71D 0.9600 . ? C72' H72D 0.9599 . ? C72' H72E 0.9600 . ? C72' H72F 0.9600 . ? O19 C73 1.3576 . ? O19 H19B 0.8499 . ? O19 H74E 1.0268 . ? O19 H73C 1.4472 . ? C74 C73 1.3222 . ? C74 H74A 0.9600 . ? C74 H74B 0.9600 . ? C74 H74C 0.9600 . ? C74 H73D 0.7190 . ? O19' C73 1.2454 . ? O19' H19C 0.8499 . ? O19' H73B 0.6138 . ? C74' C73 1.5746 . ? C74' H74D 0.9600 . ? C74' H74E 0.9599 . ? C74' H74F 0.9601 . ? C73 H73A 0.9601 . ? C73 H73B 0.9600 . ? C73 H73C 0.9601 . ? C73 H73D 0.9600 . ? 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 O5 Nd O6 94.04(12) . . ? O5 Nd O2 138.71(10) . . ? O6 Nd O2 89.14(12) . . ? O5 Nd O3 88.63(11) . . ? O6 Nd O3 152.97(11) . . ? O2 Nd O3 106.40(12) . . ? O5 Nd O1 147.37(10) . . ? O6 Nd O1 84.99(11) . . ? O2 Nd O1 73.91(10) . . ? O3 Nd O1 78.54(10) . . ? O5 Nd O4 74.04(10) . . ? O6 Nd O4 76.94(11) . . ? O2 Nd O4 145.91(10) . . ? O3 Nd O4 77.98(11) . . ? O1 Nd O4 73.99(10) . . ? O5 Nd O8 73.39(12) . . ? O6 Nd O8 128.51(14) . . ? O2 Nd O8 72.65(11) . . ? O3 Nd O8 77.98(14) . . ? O1 Nd O8 131.16(13) . . ? O4 Nd O8 139.60(11) . . ? O5 Nd O7 70.37(11) . . ? O6 Nd O7 78.21(14) . . ? O2 Nd O7 70.08(12) . . ? O3 Nd O7 127.55(14) . . ? O1 Nd O7 140.22(11) . . ? O4 Nd O7 134.48(13) . . ? O8 Nd O7 50.38(16) . . ? O5 Nd N3 69.74(11) . . ? O6 Nd N3 103.19(16) . . ? O2 Nd N3 69.47(12) . . ? O3 Nd N3 102.96(16) . . ? O1 Nd N3 142.22(11) . . ? O4 Nd N3 143.72(12) . . ? O8 Nd N3 25.38(16) . . ? O7 Nd N3 25.00(16) . . ? O2 P1 C10 109.9(2) . . ? O2 P1 C16 111.1(2) . . ? C10 P1 C16 111.4(2) . . ? O2 P1 C6 111.1(2) . . ? C10 P1 C6 106.9(2) . . ? C16 P1 C6 106.1(2) . . ? O3 P2 C28 109.6(2) . . ? O3 P2 C22 112.3(2) . . ? C28 P2 C22 108.2(2) . . ? O3 P2 C7 111.7(2) . . ? C28 P2 C7 109.4(2) . . ? C22 P2 C7 105.4(2) . . ? O6 P3 C49 109.8(2) . . ? O6 P3 C43 111.8(2) . . ? C49 P3 C43 109.8(2) . . ? O6 P3 C39 111.10(19) . . ? C49 P3 C39 105.6(3) . . ? C43 P3 C39 108.7(2) . . ? O5 P4 C55 109.1(2) . . ? O5 P4 C61 110.8(2) . . ? C55 P4 C61 112.0(2) . . ? O5 P4 C40 111.8(2) . . ? C55 P4 C40 106.8(2) . . ? C61 P4 C40 106.4(2) . . ? N1 O1 Nd 130.7(2) . . ? P1 O2 Nd 149.33(19) . . ? P2 O3 Nd 142.49(18) . . ? N2 O4 Nd 127.9(2) . . ? P4 O5 Nd 147.69(19) . . ? P3 O6 Nd 137.52(19) . . ? N3 O7 Nd 95.9(3) . . ? N3 O8 Nd 96.4(3) . . ? O9 N3 O7 122.3(7) . . ? O9 N3 O8 120.3(7) . . ? O7 N3 O8 117.3(4) . . ? O9 N3 Nd 178.4(6) . . ? O7 N3 Nd 59.1(2) . . ? O8 N3 Nd 58.3(2) . . ? O1 N1 C5 120.4(4) . . ? O1 N1 C1 119.3(4) . . ? C5 N1 C1 120.2(5) . . ? C2 C1 N1 119.5(4) . . ? C2 C1 C7 123.2(4) . . ? N1 C1 C7 117.2(5) . . ? C1 C2 C3 121.9(5) . . ? C1 C2 H2A 119.0 . . ? C3 C2 H2A 119.0 . . ? C2 C3 C4 117.3(6) . . ? C2 C3 C8 120.8(5) . . ? C4 C3 C8 121.7(5) . . ? C5 C4 C3 121.5(5) . . ? C5 C4 H4A 119.3 . . ? C3 C4 H4A 119.3 . . ? N1 C5 C4 119.5(4) . . ? N1 C5 C6 117.6(5) . . ? C4 C5 C6 122.7(4) . . ? C5 C6 P1 110.2(3) . . ? C5 C6 H6A 109.6 . . ? P1 C6 H6A 109.6 . . ? C5 C6 H6B 109.6 . . ? P1 C6 H6B 109.6 . . ? H6A C6 H6B 108.1 . . ? C1 C7 P2 111.6(3) . . ? C1 C7 H7A 109.3 . . ? P2 C7 H7A 109.3 . . ? C1 C7 H7B 109.3 . . ? P2 C7 H7B 109.3 . . ? H7A C7 H7B 108.0 . . ? C9 C8 C3 111.3(6) . . ? C9 C8 H8A 109.4 . . ? C3 C8 H8A 109.4 . . ? C9 C8 H8B 109.4 . . ? C3 C8 H8B 109.4 . . ? H8A C8 H8B 108.0 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C15 C10 C11 119.1(6) . . ? C15 C10 P1 122.7(4) . . ? C11 C10 P1 118.1(4) . . ? C12 C11 C10 119.2(6) . . ? C12 C11 H11A 120.4 . . ? C10 C11 H11A 120.4 . . ? C13 C12 C11 120.5(7) . . ? C13 C12 H12A 119.8 . . ? C11 C12 H12A 119.8 . . ? C12 C13 C14 120.4(7) . . ? C12 C13 H13A 119.8 . . ? C14 C13 H13A 119.8 . . ? C13 C14 C15 120.3(7) . . ? C13 C14 H14A 119.9 . . ? C15 C14 H14A 119.9 . . ? C10 C15 C14 120.5(6) . . ? C10 C15 H15A 119.7 . . ? C14 C15 H15A 119.7 . . ? C21 C16 C17 119.7(5) . . ? C21 C16 P1 118.3(4) . . ? C17 C16 P1 122.0(5) . . ? C18 C17 C16 119.9(7) . . ? C18 C17 H17A 120.1 . . ? C16 C17 H17A 120.1 . . ? C19 C18 C17 120.0(7) . . ? C19 C18 H18A 120.0 . . ? C17 C18 H18A 120.0 . . ? C18 C19 C20 121.3(7) . . ? C18 C19 H19A 119.4 . . ? C20 C19 H19A 119.4 . . ? C19 C20 C21 119.4(8) . . ? C19 C20 H20A 120.3 . . ? C21 C20 H20A 120.3 . . ? C16 C21 C20 119.7(7) . . ? C16 C21 H21A 120.1 . . ? C20 C21 H21A 120.1 . . ? C27 C22 C23 119.0(5) . . ? C27 C22 P2 118.3(4) . . ? C23 C22 P2 122.7(4) . . ? C24 C23 C22 119.4(6) . . ? C24 C23 H23A 120.3 . . ? C22 C23 H23A 120.3 . . ? C25 C24 C23 120.7(6) . . ? C25 C24 H24A 119.7 . . ? C23 C24 H24A 119.7 . . ? C24 C25 C26 120.6(5) . . ? C24 C25 H25A 119.7 . . ? C26 C25 H25A 119.7 . . ? C25 C26 C27 119.1(6) . . ? C25 C26 H26A 120.4 . . ? C27 C26 H26A 120.4 . . ? C22 C27 C26 121.1(5) . . ? C22 C27 H27A 119.4 . . ? C26 C27 H27A 119.4 . . ? C29 C28 C33 118.6(6) . . ? C29 C28 P2 122.9(4) . . ? C33 C28 P2 118.4(4) . . ? C30 C29 C28 120.8(6) . . ? C30 C29 H29A 119.6 . . ? C28 C29 H29A 119.6 . . ? C31 C30 C29 120.0(7) . . ? C31 C30 H30A 120.0 . . ? C29 C30 H30A 120.0 . . ? C30 C31 C32 120.8(7) . . ? C30 C31 H31A 119.6 . . ? C32 C31 H31A 119.6 . . ? C31 C32 C33 119.6(7) . . ? C31 C32 H32A 120.2 . . ? C33 C32 H32A 120.2 . . ? C32 C33 C28 120.2(6) . . ? C32 C33 H33A 119.9 . . ? C28 C33 H33A 119.9 . . ? O4 N2 C34 119.4(4) . . ? O4 N2 C38 118.9(4) . . ? C34 N2 C38 121.6(4) . . ? N2 C34 C35 118.8(4) . . ? N2 C34 C40 118.3(5) . . ? C35 C34 C40 122.9(4) . . ? C36 C35 C34 121.9(5) . . ? C36 C35 H35A 119.0 . . ? C34 C35 H35A 119.0 . . ? C35 C36 C37 116.7(5) . . ? C35 C36 C41 121.1(5) . . ? C37 C36 C41 122.1(5) . . ? C38 C37 C36 121.9(5) . . ? C38 C37 H37A 119.1 . . ? C36 C37 H37A 119.1 . . ? N2 C38 C37 119.0(4) . . ? N2 C38 C39 117.5(5) . . ? C37 C38 C39 123.4(4) . . ? C38 C39 P3 108.0(3) . . ? C38 C39 H39A 110.1 . . ? P3 C39 H39A 110.1 . . ? C38 C39 H39B 110.1 . . ? P3 C39 H39B 110.1 . . ? H39A C39 H39B 108.4 . . ? C34 C40 P4 110.6(3) . . ? C34 C40 H40A 109.5 . . ? P4 C40 H40A 109.5 . . ? C34 C40 H40B 109.5 . . ? P4 C40 H40B 109.5 . . ? H40A C40 H40B 108.1 . . ? C42 C41 C36 111.6(5) . . ? C42 C41 H41A 109.3 . . ? C36 C41 H41A 109.3 . . ? C42 C41 H41B 109.3 . . ? C36 C41 H41B 109.3 . . ? H41A C41 H41B 108.0 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C44 C43 C48 119.3(5) . . ? C44 C43 P3 124.3(4) . . ? C48 C43 P3 116.3(4) . . ? C45 C44 C43 120.2(6) . . ? C45 C44 H44A 119.9 . . ? C43 C44 H44A 119.9 . . ? C46 C45 C44 120.6(6) . . ? C46 C45 H45A 119.7 . . ? C44 C45 H45A 119.7 . . ? C45 C46 C47 119.8(6) . . ? C45 C46 H46A 120.1 . . ? C47 C46 H46A 120.1 . . ? C48 C47 C46 120.3(6) . . ? C48 C47 H47A 119.8 . . ? C46 C47 H47A 119.8 . . ? C47 C48 C43 119.8(6) . . ? C47 C48 H48A 120.1 . . ? C43 C48 H48A 120.1 . . ? C54 C49 C50 120.3(6) . . ? C54 C49 P3 119.8(5) . . ? C50 C49 P3 119.8(5) . . ? C51 C50 C49 120.3(7) . . ? C51 C50 H50A 119.8 . . ? C49 C50 H50A 119.8 . . ? C50 C51 C52 119.4(8) . . ? C50 C51 H51A 120.3 . . ? C52 C51 H51A 120.3 . . ? C53 C52 C51 121.2(7) . . ? C53 C52 H52A 119.4 . . ? C51 C52 H52A 119.4 . . ? C52 C53 C54 119.2(8) . . ? C52 C53 H53A 120.4 . . ? C54 C53 H53A 120.4 . . ? C49 C54 C53 119.7(7) . . ? C49 C54 H54A 120.2 . . ? C53 C54 H54A 120.2 . . ? C56 C55 C60 119.0(5) . . ? C56 C55 P4 118.7(4) . . ? C60 C55 P4 122.2(4) . . ? C55 C56 C57 119.9(5) . . ? C55 C56 H56A 120.0 . . ? C57 C56 H56A 120.0 . . ? C58 C57 C56 119.4(6) . . ? C58 C57 H57A 120.3 . . ? C56 C57 H57A 120.3 . . ? C59 C58 C57 121.2(6) . . ? C59 C58 H58A 119.4 . . ? C57 C58 H58A 119.4 . . ? C58 C59 C60 119.7(6) . . ? C58 C59 H59A 120.1 . . ? C60 C59 H59A 120.1 . . ? C59 C60 C55 120.7(5) . . ? C59 C60 H60A 119.6 . . ? C55 C60 H60A 119.6 . . ? C66 C61 C62 119.4(5) . . ? C66 C61 P4 117.6(4) . . ? C62 C61 P4 123.0(4) . . ? C63 C62 C61 119.6(6) . . ? C63 C62 H62A 120.2 . . ? C61 C62 H62A 120.2 . . ? C64 C63 C62 120.4(6) . . ? C64 C63 H63A 119.8 . . ? C62 C63 H63A 119.8 . . ? C65 C64 C63 120.7(6) . . ? C65 C64 H64A 119.6 . . ? C63 C64 H64A 119.6 . . ? C64 C65 C66 120.3(7) . . ? C64 C65 H65A 119.9 . . ? C66 C65 H65A 119.9 . . ? C65 C66 C61 119.6(5) . . ? C65 C66 H66A 120.2 . . ? C61 C66 H66A 120.2 . . ? O12 N4 O10 124.7(8) . . ? O12 N4 O11 118.2(7) . . ? O10 N4 O11 117.1(7) . . ? O13 N5 O15 124.8(8) . . ? O13 N5 O14 116.1(7) . . ? O15 N5 O14 119.1(6) . . ? C67 O16 H16A 109.5 . . ? C67 O16 H68D 98.8 . . ? H16A O16 H68D 30.8 . . ? C67 O16 H68F 118.4 . . ? H16A O16 H68F 123.2 . . ? H68D O16 H68F 110.0 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? C67 C68 H16B 163.0 . . ? H68A C68 H16B 83.5 . . ? H68B C68 H16B 74.9 . . ? H68C C68 H16B 54.4 . . ? C67 O16' H68B 92.9 . . ? C67 O16' H68C 143.6 . . ? H68B O16' H68C 101.0 . . ? C67 O16' H16B 109.5 . . ? H68B O16' H16B 45.9 . . ? H68C O16' H16B 62.1 . . ? C67 C68' H16A 97.4 . . ? C67 C68' H68D 109.5 . . ? H16A C68' H68D 31.1 . . ? C67 C68' H68E 109.5 . . ? H16A C68' H68E 139.7 . . ? H68D C68' H68E 109.5 . . ? C67 C68' H68F 109.5 . . ? H16A C68' H68F 87.9 . . ? H68D C68' H68F 109.5 . . ? H68E C68' H68F 109.5 . . ? C67 C68' H67B 37.4 . . ? H16A C68' H67B 106.7 . . ? H68D C68' H67B 98.6 . . ? H68E C68' H67B 80.6 . . ? H68F C68' H67B 143.9 . . ? C68' C67 O16 29.5 . . ? C68' C67 O16' 95.8 . . ? O16 C67 O16' 102.1 . . ? C68' C67 C68 123.7 . . ? O16 C67 C68 125.6 . . ? O16' C67 C68 28.0 . . ? C68' C67 H67A 126.7 . . ? O16 C67 H67A 105.9 . . ? O16' C67 H67A 131.9 . . ? C68 C67 H67A 105.9 . . ? C68' C67 H67B 79.4 . . ? O16 C67 H67B 105.9 . . ? O16' C67 H67B 102.5 . . ? C68 C67 H67B 105.9 . . ? H67A C67 H67B 106.3 . . ? C68' C67 H67C 112.6 . . ? O16 C67 H67C 132.3 . . ? O16' C67 H67C 112.6 . . ? C68 C67 H67C 98.4 . . ? H67A C67 H67C 74.2 . . ? H67B C67 H67C 36.6 . . ? C68' C67 H67D 112.6 . . ? O16 C67 H67D 83.7 . . ? O16' C67 H67D 112.6 . . ? C68 C67 H67D 97.7 . . ? H67A C67 H67D 36.0 . . ? H67B C67 H67D 140.8 . . ? H67C C67 H67D 110.1 . . ? C69 O17 H17B 109.5 . . ? C69 O17 H17C 109.5 . . ? H17B O17 H17C 34.3 . . ? C69 C70 H70A 109.5 . . ? C69 C70 H70B 109.5 . . ? H70A C70 H70B 109.5 . . ? C69 C70 H70C 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? C69 C70 H70F 131.1 . . ? H70A C70 H70F 63.1 . . ? H70B C70 H70F 46.9 . . ? H70C C70 H70F 118.6 . . ? C69 C70' H70A 104.9 . . ? C69 C70' H70B 100.4 . . ? H70A C70' H70B 83.4 . . ? C69 C70' H70D 109.5 . . ? H70A C70' H70D 65.9 . . ? H70B C70' H70D 141.3 . . ? C69 C70' H70E 109.5 . . ? H70A C70' H70E 144.5 . . ? H70B C70' H70E 81.8 . . ? H70D C70' H70E 109.5 . . ? C69 C70' H70F 109.5 . . ? H70A C70' H70F 48.5 . . ? H70B C70' H70F 35.0 . . ? H70D C70' H70F 109.5 . . ? H70E C70' H70F 109.5 . . ? C69 C70' H69A 37.6 . . ? H70A C70' H69A 132.3 . . ? H70B C70' H69A 122.7 . . ? H70D C70' H69A 95.7 . . ? H70E C70' H69A 82.4 . . ? H70F C70' H69A 145.5 . . ? O17 C69 C70' 117.4 . . ? O17 C69 C70 98.0 . . ? C70' C69 C70 39.5 . . ? O17 C69 H69A 112.2 . . ? C70' C69 H69A 72.8 . . ? C70 C69 H69A 112.2 . . ? O17 C69 H69B 112.2 . . ? C70' C69 H69B 124.6 . . ? C70 C69 H69B 112.2 . . ? H69A C69 H69B 109.8 . . ? O17 C69 H69C 108.0 . . ? C70' C69 H69C 108.0 . . ? C70 C69 H69C 146.6 . . ? H69A C69 H69C 38.4 . . ? H69B C69 H69C 77.4 . . ? O17 C69 H69D 108.0 . . ? C70' C69 H69D 108.0 . . ? C70 C69 H69D 83.5 . . ? H69A C69 H69D 133.7 . . ? H69B C69 H69D 30.5 . . ? H69C C69 H69D 107.2 . . ? C71 O18 C71' 93.6 . . ? C71 O18 H18B 109.5 . . ? C71' O18 H18B 42.5 . . ? C71 O18 H18C 60.4 . . ? C71' O18 H18C 109.5 . . ? H18B O18 H18C 83.3 . . ? O18 C71 C72 134.7 . . ? O18 C71 H18C 38.6 . . ? C72 C71 H18C 134.6 . . ? O18 C71 H71A 103.5 . . ? C72 C71 H71A 103.5 . . ? H18C C71 H71A 121.9 . . ? O18 C71 H71B 103.5 . . ? C72 C71 H71B 103.5 . . ? H18C C71 H71B 66.3 . . ? H71A C71 H71B 105.3 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? C72' C71' O18 118.4 . . ? C72' C71' H18B 132.8 . . ? O18 C71' H18B 36.5 . . ? C72' C71' H71C 107.7 . . ? O18 C71' H71C 107.7 . . ? H18B C71' H71C 71.3 . . ? C72' C71' H71D 107.7 . . ? O18 C71' H71D 107.7 . . ? H18B C71' H71D 117.8 . . ? H71C C71' H71D 107.1 . . ? C71' C72' H72D 109.5 . . ? C71' C72' H72E 109.5 . . ? H72D C72' H72E 109.5 . . ? C71' C72' H72F 109.5 . . ? H72D C72' H72F 109.5 . . ? H72E C72' H72F 109.5 . . ? C73 O19 H19B 109.5 . . ? C73 O19 H74E 122.8 . . ? H19B O19 H74E 124.8 . . ? C73 O19 H73C 39.9 . . ? H19B O19 H73C 78.3 . . ? H74E O19 H73C 156.1 . . ? C73 C74 H74A 109.5 . . ? C73 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C73 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C73 C74 H73D 45.0 . . ? H74A C74 H73D 67.6 . . ? H74B C74 H73D 108.8 . . ? H74C C74 H73D 139.9 . . ? C73 O19' H19C 109.5 . . ? C73 O19' H73B 48.8 . . ? H19C O19' H73B 60.8 . . ? C73 C74' H74D 109.5 . . ? C73 C74' H74E 109.5 . . ? H74D C74' H74E 109.5 . . ? C73 C74' H74F 109.5 . . ? H74D C74' H74F 109.5 . . ? H74E C74' H74F 109.5 . . ? O19' C73 C74 105.8 . . ? O19' C73 O19 83.3 . . ? C74 C73 O19 130.9 . . ? O19' C73 C74' 95.3 . . ? C74 C73 C74' 82.9 . . ? O19 C73 C74' 48.0 . . ? O19' C73 H73A 130.7 . . ? C74 C73 H73A 104.5 . . ? O19 C73 H73A 104.5 . . ? C74' C73 H73A 126.4 . . ? O19' C73 H73B 28.8 . . ? C74 C73 H73B 104.5 . . ? O19 C73 H73B 104.5 . . ? C74' C73 H73B 124.0 . . ? H73A C73 H73B 105.7 . . ? O19' C73 H73C 112.7 . . ? C74 C73 H73C 136.2 . . ? O19 C73 H73C 75.1 . . ? C74' C73 H73C 112.7 . . ? H73A C73 H73C 32.8 . . ? H73B C73 H73C 99.4 . . ? O19' C73 H73D 112.7 . . ? C74 C73 H73D 32.0 . . ? O19 C73 H73D 157.7 . . ? C74' C73 H73D 112.7 . . ? H73A C73 H73D 77.4 . . ? H73B C73 H73D 96.1 . . ? H73C C73 H73D 110.2 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O5 Nd O1 N1 120.0(3) . . . . ? O6 Nd O1 N1 -150.4(3) . . . . ? O2 Nd O1 N1 -59.8(3) . . . . ? O3 Nd O1 N1 51.2(3) . . . . ? O4 Nd O1 N1 131.8(3) . . . . ? O8 Nd O1 N1 -11.5(4) . . . . ? O7 Nd O1 N1 -85.6(4) . . . . ? N3 Nd O1 N1 -45.3(4) . . . . ? C10 P1 O2 Nd 109.7(4) . . . . ? C16 P1 O2 Nd -126.5(4) . . . . ? C6 P1 O2 Nd -8.5(5) . . . . ? O5 Nd O2 P1 175.1(4) . . . . ? O6 Nd O2 P1 79.9(4) . . . . ? O3 Nd O2 P1 -77.6(4) . . . . ? O1 Nd O2 P1 -5.1(4) . . . . ? O4 Nd O2 P1 15.1(6) . . . . ? O8 Nd O2 P1 -149.0(5) . . . . ? O7 Nd O2 P1 157.7(5) . . . . ? N3 Nd O2 P1 -175.6(5) . . . . ? C28 P2 O3 Nd -133.1(3) . . . . ? C22 P2 O3 Nd 106.5(3) . . . . ? C7 P2 O3 Nd -11.7(4) . . . . ? O5 Nd O3 P2 -125.7(3) . . . . ? O6 Nd O3 P2 -29.5(5) . . . . ? O2 Nd O3 P2 93.3(3) . . . . ? O1 Nd O3 P2 24.1(3) . . . . ? O4 Nd O3 P2 -51.8(3) . . . . ? O8 Nd O3 P2 161.0(4) . . . . ? O7 Nd O3 P2 170.5(3) . . . . ? N3 Nd O3 P2 165.4(3) . . . . ? O5 Nd O4 N2 -56.7(3) . . . . ? O6 Nd O4 N2 41.5(3) . . . . ? O2 Nd O4 N2 109.7(3) . . . . ? O3 Nd O4 N2 -148.7(3) . . . . ? O1 Nd O4 N2 129.9(3) . . . . ? O8 Nd O4 N2 -94.1(3) . . . . ? O7 Nd O4 N2 -17.1(4) . . . . ? N3 Nd O4 N2 -53.1(4) . . . . ? C55 P4 O5 Nd 134.5(4) . . . . ? C61 P4 O5 Nd -101.8(4) . . . . ? C40 P4 O5 Nd 16.6(5) . . . . ? O6 Nd O5 P4 -99.6(4) . . . . ? O2 Nd O5 P4 167.1(3) . . . . ? O3 Nd O5 P4 53.4(4) . . . . ? O1 Nd O5 P4 -12.6(5) . . . . ? O4 Nd O5 P4 -24.5(4) . . . . ? O8 Nd O5 P4 131.3(4) . . . . ? O7 Nd O5 P4 -175.6(4) . . . . ? N3 Nd O5 P4 157.8(4) . . . . ? C49 P3 O6 Nd -151.2(3) . . . . ? C43 P3 O6 Nd 86.8(3) . . . . ? C39 P3 O6 Nd -34.8(4) . . . . ? O5 Nd O6 P3 118.8(3) . . . . ? O2 Nd O6 P3 -102.4(3) . . . . ? O3 Nd O6 P3 23.9(5) . . . . ? O1 Nd O6 P3 -28.5(3) . . . . ? O4 Nd O6 P3 46.2(3) . . . . ? O8 Nd O6 P3 -169.2(2) . . . . ? O7 Nd O6 P3 -172.2(3) . . . . ? N3 Nd O6 P3 -171.0(3) . . . . ? O5 Nd O7 N3 -84.0(3) . . . . ? O6 Nd O7 N3 177.3(3) . . . . ? O2 Nd O7 N3 83.9(3) . . . . ? O3 Nd O7 N3 -11.8(4) . . . . ? O1 Nd O7 N3 110.3(3) . . . . ? O4 Nd O7 N3 -124.6(3) . . . . ? O8 Nd O7 N3 0.4(3) . . . . ? O5 Nd O8 N3 77.6(3) . . . . ? O6 Nd O8 N3 -4.1(4) . . . . ? O2 Nd O8 N3 -78.5(3) . . . . ? O3 Nd O8 N3 169.8(3) . . . . ? O1 Nd O8 N3 -127.3(3) . . . . ? O4 Nd O8 N3 115.2(3) . . . . ? O7 Nd O8 N3 -0.4(3) . . . . ? Nd O7 N3 O9 179.2(5) . . . . ? Nd O7 N3 O8 -0.6(5) . . . . ? Nd O8 N3 O9 -179.2(5) . . . . ? Nd O8 N3 O7 0.6(5) . . . . ? O5 Nd N3 O9 -67(14) . . . . ? O6 Nd N3 O9 -157(14) . . . . ? O2 Nd N3 O9 119(14) . . . . ? O3 Nd N3 O9 16(14) . . . . ? O1 Nd N3 O9 104(14) . . . . ? O4 Nd N3 O9 -71(15) . . . . ? O8 Nd N3 O9 27(14) . . . . ? O7 Nd N3 O9 -154(15) . . . . ? O5 Nd N3 O7 86.8(3) . . . . ? O6 Nd N3 O7 -2.7(3) . . . . ? O2 Nd N3 O7 -86.7(3) . . . . ? O3 Nd N3 O7 170.4(3) . . . . ? O1 Nd N3 O7 -101.6(4) . . . . ? O4 Nd N3 O7 83.1(4) . . . . ? O8 Nd N3 O7 -179.4(5) . . . . ? O5 Nd N3 O8 -93.9(3) . . . . ? O6 Nd N3 O8 176.7(3) . . . . ? O2 Nd N3 O8 92.7(3) . . . . ? O3 Nd N3 O8 -10.2(3) . . . . ? O1 Nd N3 O8 77.7(4) . . . . ? O4 Nd N3 O8 -97.5(3) . . . . ? O7 Nd N3 O8 179.4(5) . . . . ? Nd O1 N1 C5 94.9(4) . . . . ? Nd O1 N1 C1 -87.5(4) . . . . ? O1 N1 C1 C2 -179.1(4) . . . . ? C5 N1 C1 C2 -1.5(6) . . . . ? O1 N1 C1 C7 2.2(6) . . . . ? C5 N1 C1 C7 179.8(4) . . . . ? N1 C1 C2 C3 0.5(7) . . . . ? C7 C1 C2 C3 179.2(5) . . . . ? C1 C2 C3 C4 0.6(8) . . . . ? C1 C2 C3 C8 -175.4(5) . . . . ? C2 C3 C4 C5 -0.8(7) . . . . ? C8 C3 C4 C5 175.2(5) . . . . ? O1 N1 C5 C4 178.9(4) . . . . ? C1 N1 C5 C4 1.3(6) . . . . ? O1 N1 C5 C6 -4.2(6) . . . . ? C1 N1 C5 C6 178.3(4) . . . . ? C3 C4 C5 N1 -0.2(7) . . . . ? C3 C4 C5 C6 -176.9(5) . . . . ? N1 C5 C6 P1 -79.8(5) . . . . ? C4 C5 C6 P1 97.0(5) . . . . ? O2 P1 C6 C5 71.4(4) . . . . ? C10 P1 C6 C5 -48.6(4) . . . . ? C16 P1 C6 C5 -167.6(4) . . . . ? C2 C1 C7 P2 -93.0(5) . . . . ? N1 C1 C7 P2 85.7(5) . . . . ? O3 P2 C7 C1 -67.9(4) . . . . ? C28 P2 C7 C1 53.6(4) . . . . ? C22 P2 C7 C1 169.9(4) . . . . ? C2 C3 C8 C9 77.8(8) . . . . ? C4 C3 C8 C9 -98.1(7) . . . . ? O2 P1 C10 C15 -179.7(4) . . . . ? C16 P1 C10 C15 56.7(5) . . . . ? C6 P1 C10 C15 -58.9(5) . . . . ? O2 P1 C10 C11 -1.8(4) . . . . ? C16 P1 C10 C11 -125.5(4) . . . . ? C6 P1 C10 C11 118.9(4) . . . . ? C15 C10 C11 C12 0.4(8) . . . . ? P1 C10 C11 C12 -177.5(4) . . . . ? C10 C11 C12 C13 -0.1(9) . . . . ? C11 C12 C13 C14 -0.8(10) . . . . ? C12 C13 C14 C15 1.5(11) . . . . ? C11 C10 C15 C14 0.3(9) . . . . ? P1 C10 C15 C14 178.1(5) . . . . ? C13 C14 C15 C10 -1.2(10) . . . . ? O2 P1 C16 C21 -4.7(5) . . . . ? C10 P1 C16 C21 118.3(5) . . . . ? C6 P1 C16 C21 -125.7(5) . . . . ? O2 P1 C16 C17 174.9(5) . . . . ? C10 P1 C16 C17 -62.1(5) . . . . ? C6 P1 C16 C17 53.9(6) . . . . ? C21 C16 C17 C18 -0.4(10) . . . . ? P1 C16 C17 C18 180.0(6) . . . . ? C16 C17 C18 C19 -0.6(12) . . . . ? C17 C18 C19 C20 1.9(15) . . . . ? C18 C19 C20 C21 -2.1(14) . . . . ? C17 C16 C21 C20 0.2(9) . . . . ? P1 C16 C21 C20 179.8(5) . . . . ? C19 C20 C21 C16 1.1(11) . . . . ? O3 P2 C22 C27 30.0(5) . . . . ? C28 P2 C22 C27 -91.1(5) . . . . ? C7 P2 C22 C27 151.9(4) . . . . ? O3 P2 C22 C23 -152.8(5) . . . . ? C28 P2 C22 C23 86.1(5) . . . . ? C7 P2 C22 C23 -31.0(5) . . . . ? C27 C22 C23 C24 -1.4(9) . . . . ? P2 C22 C23 C24 -178.6(5) . . . . ? C22 C23 C24 C25 -0.1(10) . . . . ? C23 C24 C25 C26 0.7(10) . . . . ? C24 C25 C26 C27 0.1(10) . . . . ? C23 C22 C27 C26 2.3(9) . . . . ? P2 C22 C27 C26 179.6(5) . . . . ? C25 C26 C27 C22 -1.7(9) . . . . ? O3 P2 C28 C29 175.9(4) . . . . ? C22 P2 C28 C29 -61.4(5) . . . . ? C7 P2 C28 C29 53.1(5) . . . . ? O3 P2 C28 C33 -7.5(5) . . . . ? C22 P2 C28 C33 115.2(4) . . . . ? C7 P2 C28 C33 -130.3(4) . . . . ? C33 C28 C29 C30 0.4(8) . . . . ? P2 C28 C29 C30 177.1(5) . . . . ? C28 C29 C30 C31 -0.1(10) . . . . ? C29 C30 C31 C32 -0.7(11) . . . . ? C30 C31 C32 C33 1.0(12) . . . . ? C31 C32 C33 C28 -0.6(11) . . . . ? C29 C28 C33 C32 -0.1(9) . . . . ? P2 C28 C33 C32 -176.9(5) . . . . ? Nd O4 N2 C34 94.8(4) . . . . ? Nd O4 N2 C38 -88.4(4) . . . . ? O4 N2 C34 C35 179.1(4) . . . . ? C38 N2 C34 C35 2.5(6) . . . . ? O4 N2 C34 C40 -3.3(5) . . . . ? C38 N2 C34 C40 -180.0(4) . . . . ? N2 C34 C35 C36 -1.7(6) . . . . ? C40 C34 C35 C36 -179.1(4) . . . . ? C34 C35 C36 C37 -0.2(7) . . . . ? C34 C35 C36 C41 177.4(4) . . . . ? C35 C36 C37 C38 1.3(7) . . . . ? C41 C36 C37 C38 -176.2(4) . . . . ? O4 N2 C38 C37 -178.0(4) . . . . ? C34 N2 C38 C37 -1.3(6) . . . . ? O4 N2 C38 C39 5.9(6) . . . . ? C34 N2 C38 C39 -177.5(4) . . . . ? C36 C37 C38 N2 -0.6(7) . . . . ? C36 C37 C38 C39 175.3(4) . . . . ? N2 C38 C39 P3 85.5(5) . . . . ? C37 C38 C39 P3 -90.4(5) . . . . ? O6 P3 C39 C38 -60.6(4) . . . . ? C49 P3 C39 C38 58.3(4) . . . . ? C43 P3 C39 C38 176.0(3) . . . . ? N2 C34 C40 P4 -81.0(5) . . . . ? C35 C34 C40 P4 96.4(4) . . . . ? O5 P4 C40 C34 61.7(4) . . . . ? C55 P4 C40 C34 -57.6(4) . . . . ? C61 P4 C40 C34 -177.4(4) . . . . ? C35 C36 C41 C42 -74.8(6) . . . . ? C37 C36 C41 C42 102.6(6) . . . . ? O6 P3 C43 C44 -126.0(5) . . . . ? C49 P3 C43 C44 112.0(5) . . . . ? C39 P3 C43 C44 -3.0(6) . . . . ? O6 P3 C43 C48 51.2(5) . . . . ? C49 P3 C43 C48 -70.8(5) . . . . ? C39 P3 C43 C48 174.2(4) . . . . ? C48 C43 C44 C45 -0.8(9) . . . . ? P3 C43 C44 C45 176.4(5) . . . . ? C43 C44 C45 C46 -0.1(9) . . . . ? C44 C45 C46 C47 1.0(10) . . . . ? C45 C46 C47 C48 -1.0(10) . . . . ? C46 C47 C48 C43 0.1(9) . . . . ? C44 C43 C48 C47 0.8(9) . . . . ? P3 C43 C48 C47 -176.6(5) . . . . ? O6 P3 C49 C54 7.4(5) . . . . ? C43 P3 C49 C54 130.6(4) . . . . ? C39 P3 C49 C54 -112.4(4) . . . . ? O6 P3 C49 C50 -177.9(4) . . . . ? C43 P3 C49 C50 -54.7(5) . . . . ? C39 P3 C49 C50 62.3(4) . . . . ? C54 C49 C50 C51 1.1(8) . . . . ? P3 C49 C50 C51 -173.6(4) . . . . ? C49 C50 C51 C52 -1.1(9) . . . . ? C50 C51 C52 C53 -0.2(11) . . . . ? C51 C52 C53 C54 1.6(11) . . . . ? C50 C49 C54 C53 0.3(8) . . . . ? P3 C49 C54 C53 175.0(5) . . . . ? C52 C53 C54 C49 -1.6(10) . . . . ? O5 P4 C55 C56 -0.4(5) . . . . ? C61 P4 C55 C56 -123.4(4) . . . . ? C40 P4 C55 C56 120.6(4) . . . . ? O5 P4 C55 C60 -178.9(4) . . . . ? C61 P4 C55 C60 58.1(5) . . . . ? C40 P4 C55 C60 -57.9(5) . . . . ? C60 C55 C56 C57 1.5(8) . . . . ? P4 C55 C56 C57 -177.0(4) . . . . ? C55 C56 C57 C58 -1.6(9) . . . . ? C56 C57 C58 C59 -0.1(10) . . . . ? C57 C58 C59 C60 1.8(10) . . . . ? C58 C59 C60 C55 -1.9(9) . . . . ? C56 C55 C60 C59 0.2(8) . . . . ? P4 C55 C60 C59 178.7(4) . . . . ? O5 P4 C61 C66 -3.5(5) . . . . ? C55 P4 C61 C66 118.5(4) . . . . ? C40 P4 C61 C66 -125.1(4) . . . . ? O5 P4 C61 C62 174.6(4) . . . . ? C55 P4 C61 C62 -63.4(5) . . . . ? C40 P4 C61 C62 53.0(5) . . . . ? C66 C61 C62 C63 -2.7(9) . . . . ? P4 C61 C62 C63 179.2(5) . . . . ? C61 C62 C63 C64 2.3(11) . . . . ? C62 C63 C64 C65 -1.0(13) . . . . ? C63 C64 C65 C66 0.0(13) . . . . ? C64 C65 C66 C61 -0.4(11) . . . . ? C62 C61 C66 C65 1.7(9) . . . . ? P4 C61 C66 C65 179.9(5) . . . . ? C71' O18 C71 C72 139.6 . . . . ? C71 O18 C71' C72' -120.2 . . . . ? _diffrn_measured_fraction_theta_max 0.580 _diffrn_reflns_theta_full 29.02 _diffrn_measured_fraction_theta_full 0.580 _refine_diff_density_max 1.130 _refine_diff_density_min -0.692 _refine_diff_density_rms 0.086