# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_cy680b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C62 H135 Mn Mo6 N6 O26' _chemical_formula_weight 2011.34 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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' N N 0.0061 0.0033 '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' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pcca loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z' '-x, y, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z' 'x, -y, z-1/2' '-x-1/2, y, z-1/2' _cell_length_a 23.3192(17) _cell_length_b 28.200(2) _cell_length_c 30.215(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 19869(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8777 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 25.2 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.345 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8272 _exptl_absorpt_coefficient_mu 0.917 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8979 _exptl_absorpt_correction_T_max 0.9556 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Apex II Quasar CCD' _diffrn_measurement_method '\w & \p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 135649 _diffrn_reflns_av_R_equivalents 0.0842 _diffrn_reflns_av_sigmaI/netI 0.0630 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -33 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 0.72 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17492 _reflns_number_gt 8635 _reflns_threshold_expression >2sigma(I) _computing_data_collection Apex2 _computing_cell_refinement Apex2 _computing_data_reduction Apex2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Diamond3 _computing_publication_material WinGX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1880P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000050(16) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 17492 _refine_ls_number_parameters 795 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1506 _refine_ls_R_factor_gt 0.0913 _refine_ls_wR_factor_ref 0.3334 _refine_ls_wR_factor_gt 0.2965 _refine_ls_goodness_of_fit_ref 1.076 _refine_ls_restrained_S_all 1.078 _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 Mo1 Mo 0.18372(3) 0.16089(2) 0.07542(3) 0.0329(2) Uani 1 1 d . . . Mo2 Mo 0.32692(3) 0.16492(2) 0.07103(3) 0.0356(2) Uani 1 1 d . . . Mo3 Mo 0.39645(3) 0.25536(2) 0.11897(3) 0.0425(2) Uani 1 1 d . . . Mo4 Mo 0.32454(3) 0.34068(2) 0.17332(3) 0.0365(2) Uani 1 1 d . . . Mo5 Mo 0.18178(3) 0.33715(2) 0.17756(3) 0.0398(2) Uani 1 1 d . . . Mo6 Mo 0.11231(3) 0.24666(2) 0.12892(3) 0.0403(2) Uani 1 1 d . . . Mn1 Mn 0.25457(4) 0.25135(4) 0.12389(4) 0.0238(3) Uani 1 1 d . . . O1 O 0.1772(3) 0.14613(19) 0.02178(19) 0.0481(17) Uani 1 1 d . . . O2 O 0.1424(2) 0.12196(17) 0.10272(19) 0.0401(15) Uani 1 1 d . . . O3 O 0.2577(2) 0.13644(17) 0.09204(19) 0.0346(15) Uani 1 1 d . . . O4 O 0.2526(2) 0.21821(18) 0.0615(2) 0.0331(15) Uani 1 1 d . . . O5 O 0.3274(3) 0.14790(19) 0.01718(19) 0.0455(16) Uani 1 1 d . . . O6 O 0.3728(2) 0.12909(19) 0.0962(2) 0.0520(18) Uani 1 1 d . . . O7 O 0.3700(2) 0.22224(17) 0.06727(19) 0.0416(16) Uani 1 1 d . . . O8 O 0.3176(2) 0.21012(17) 0.13749(17) 0.0297(13) Uani 1 1 d . . . O9 O 0.4443(2) 0.21710(19) 0.1382(2) 0.0568(19) Uani 1 1 d . . . O10 O 0.4361(3) 0.2990(2) 0.0936(2) 0.065(2) Uani 1 1 d . . . O11 O 0.1981(2) 0.20482(17) 0.14278(18) 0.0343(14) Uani 1 1 d . . . O12 O 0.3104(2) 0.29660(16) 0.10446(17) 0.0326(14) Uani 1 1 d . . . O13 O 0.3750(2) 0.28596(17) 0.17345(17) 0.0320(14) Uani 1 1 d . . . O14 O 0.2558(2) 0.28435(18) 0.18656(19) 0.0337(15) Uani 1 1 d . . . O15 O 0.3663(3) 0.38093(18) 0.1441(2) 0.0552(19) Uani 1 1 d . . . O16 O 0.3311(3) 0.35651(19) 0.22730(19) 0.0461(16) Uani 1 1 d . . . O17 O 0.1784(3) 0.3522(2) 0.2322(2) 0.0577(19) Uani 1 1 d . . . O18 O 0.2516(2) 0.36529(19) 0.1565(2) 0.0395(16) Uani 1 1 d . . . O19 O 0.1348(3) 0.37400(19) 0.1514(2) 0.070(2) Uani 1 1 d . . . O20 O 0.1369(3) 0.28014(19) 0.18108(19) 0.0455(16) Uani 1 1 d . . . O21 O 0.1927(2) 0.29301(16) 0.10859(18) 0.0320(14) Uani 1 1 d . . . O22 O 0.0643(3) 0.2870(2) 0.1066(2) 0.065(2) Uani 1 1 d . . . O23 O 0.0722(2) 0.2036(2) 0.1543(2) 0.0545(19) Uani 1 1 d . . . O24 O 0.1363(2) 0.21616(17) 0.07556(17) 0.0343(14) Uani 1 1 d . . . O25 O 0.2838(4) 0.0985(3) 0.2254(3) 0.073(3) Uiso 0.80 1 d PD . . O25' O 0.2500(14) 0.3986(10) 0.0178(7) 0.080(13) Uiso 0.20 1 d PD . . O26 O 0.2711(11) 0.1770(8) 0.9059(8) 0.087(8) Uiso 0.30 1 d PD . . N1 N 0.2452(4) 0.3293(3) -0.0015(3) 0.072(3) Uani 1 1 d D . . H1 H 0.2420 0.3098 -0.0241 0.086 Uiso 1 1 calc R . . N2 N 0.2653(3) 0.1729(2) 0.2502(2) 0.044(2) Uani 1 1 d D . . H2 H 0.2585 0.1894 0.2744 0.052 Uiso 1 1 calc R . . N3 N 0.9994(3) 0.1824(3) 0.0112(3) 0.069(3) Uani 1 1 d . . . N4 N 0.2500 0.0000 0.1261(4) 0.062(4) Uani 1 2 d S . . N5 N 0.5000 0.3265(4) 0.2500 0.057(3) Uani 1 2 d S . . N6 N 0.0000 0.2999(5) 0.2500 0.089(5) Uani 1 2 d S . . N7 N 0.2500 0.5000 0.1204(4) 0.064(4) Uani 1 2 d S . . N8 N 0.2631(6) 0.1055(4) 0.9302(5) 0.046(4) Uiso 0.50 1 d PD . . C1 C 0.2480(4) 0.3025(4) 0.0405(4) 0.057(3) Uani 1 1 d . . . C2 C 0.2496(4) 0.2493(3) 0.0262(3) 0.044(3) Uani 1 1 d . . . H2A H 0.2148 0.2422 0.0087 0.052 Uiso 1 1 calc R . . H2B H 0.2833 0.2442 0.0069 0.052 Uiso 1 1 calc R . . C3 C 0.1946(4) 0.3157(3) 0.0666(3) 0.040(2) Uani 1 1 d . . . H3A H 0.1937 0.3505 0.0710 0.048 Uiso 1 1 calc R . . H3B H 0.1602 0.3066 0.0494 0.048 Uiso 1 1 calc R . . C4 C 0.3031(4) 0.3182(3) 0.0637(3) 0.048(3) Uani 1 1 d . . . H4A H 0.3363 0.3106 0.0446 0.058 Uiso 1 1 calc R . . H4B H 0.3022 0.3530 0.0678 0.058 Uiso 1 1 calc R . . C5 C 0.2611(4) 0.1981(3) 0.2087(3) 0.034(2) Uani 1 1 d . . . C6 C 0.3173(3) 0.1872(3) 0.1812(3) 0.036(2) Uani 1 1 d . . . H6A H 0.3510 0.1981 0.1982 0.043 Uiso 1 1 calc R . . H6B H 0.3208 0.1525 0.1772 0.043 Uiso 1 1 calc R . . C7 C 0.2083(4) 0.1820(3) 0.1855(3) 0.037(2) Uani 1 1 d . . . H7A H 0.2108 0.1473 0.1809 0.044 Uiso 1 1 calc R . . H7B H 0.1749 0.1880 0.2050 0.044 Uiso 1 1 calc R . . C8 C 0.2580(4) 0.2516(3) 0.2238(3) 0.038(2) Uani 1 1 d . . . H8A H 0.2235 0.2563 0.2424 0.046 Uiso 1 1 calc R . . H8B H 0.2921 0.2590 0.2421 0.046 Uiso 1 1 calc R . . C9 C 0.2784(6) 0.1268(4) 0.2560(3) 0.058(4) Uani 0.80 1 d PD . . C9' C 0.2461(16) 0.3765(6) -0.0161(7) 0.034(10) Uiso 0.20 1 d PD . . C10 C 0.2770(8) 0.1100(5) 0.3029(5) 0.117(6) Uiso 0.80 1 d PD . . H10A H 0.2381 0.1165 0.3144 0.141 Uiso 0.80 1 calc PR . . H10B H 0.3038 0.1303 0.3199 0.141 Uiso 0.80 1 calc PR . . C10' C 0.2523(15) 0.3946(11) -0.0593(9) 0.054(14) Uiso 0.20 1 d PD . . C11 C 0.2914(8) 0.0577(5) 0.3146(6) 0.137(7) Uiso 0.80 1 d PD . . H11A H 0.2583 0.0375 0.3078 0.205 Uiso 0.80 1 calc PR . . H11B H 0.3005 0.0553 0.3462 0.205 Uiso 0.80 1 calc PR . . H11C H 0.3245 0.0472 0.2971 0.205 Uiso 0.80 1 calc PR . . C11' C 0.2887(16) 0.4347(12) -0.0632(10) 0.048(12) Uiso 0.20 1 d PD . . C21 C 1.0219(5) 0.1492(4) 0.0482(4) 0.084(4) Uani 1 1 d . . . H21A H 1.0562 0.1321 0.0371 0.101 Uiso 1 1 calc R . . H21B H 1.0340 0.1687 0.0737 0.101 Uiso 1 1 calc R . . C22 C 0.9783(4) 0.1131(4) 0.0639(4) 0.091(4) Uani 1 1 d . . . H22A H 0.9419 0.1290 0.0721 0.109 Uiso 1 1 calc R . . H22B H 0.9702 0.0897 0.0403 0.109 Uiso 1 1 calc R . . C23 C 1.0046(5) 0.0890(5) 0.1037(5) 0.116(5) Uani 1 1 d . . . H23A H 1.0122 0.1128 0.1270 0.139 Uiso 1 1 calc R . . H23B H 1.0417 0.0745 0.0952 0.139 Uiso 1 1 calc R . . C24 C 0.9624(9) 0.0485(6) 0.1229(6) 0.193(9) Uiso 1 1 d . . . H24A H 0.9520 0.0266 0.0991 0.289 Uiso 1 1 calc R . . H24B H 0.9277 0.0634 0.1348 0.289 Uiso 1 1 calc R . . H24C H 0.9820 0.0311 0.1466 0.289 Uiso 1 1 calc R . . C25 C 0.9897(4) 0.1529(4) -0.0310(4) 0.077(4) Uani 1 1 d . . . H25A H 0.9592 0.1294 -0.0248 0.092 Uiso 1 1 calc R . . H25B H 0.9752 0.1743 -0.0544 0.092 Uiso 1 1 calc R . . C26 C 1.0400(4) 0.1275(4) -0.0484(4) 0.076(4) Uani 1 1 d . . . H26A H 1.0702 0.1506 -0.0566 0.092 Uiso 1 1 calc R . . H26B H 1.0557 0.1063 -0.0253 0.092 Uiso 1 1 calc R . . C27 C 1.0238(5) 0.0996(5) -0.0873(4) 0.094(4) Uani 1 1 d . . . H27A H 1.0043 0.1208 -0.1086 0.113 Uiso 1 1 calc R . . H27B H 0.9956 0.0753 -0.0779 0.113 Uiso 1 1 calc R . . C28 C 1.0740(8) 0.0742(6) -0.1117(6) 0.174(8) Uiso 1 1 d . . . H28A H 1.1009 0.0979 -0.1231 0.261 Uiso 1 1 calc R . . H28B H 1.0587 0.0555 -0.1363 0.261 Uiso 1 1 calc R . . H28C H 1.0940 0.0532 -0.0910 0.261 Uiso 1 1 calc R . . C29 C 1.0452(4) 0.2176(4) 0.0022(4) 0.079(4) Uani 1 1 d . . . H29A H 1.0813 0.2001 -0.0030 0.095 Uiso 1 1 calc R . . H29B H 1.0506 0.2368 0.0294 0.095 Uiso 1 1 calc R . . C30 C 1.0364(5) 0.2515(3) -0.0361(4) 0.076(4) Uani 1 1 d . . . H30A H 1.0353 0.2336 -0.0643 0.091 Uiso 1 1 calc R . . H30B H 0.9994 0.2684 -0.0327 0.091 Uiso 1 1 calc R . . C31 C 1.0849(7) 0.2868(5) -0.0371(5) 0.120(5) Uiso 1 1 d . . . H31A H 1.1213 0.2693 -0.0410 0.144 Uiso 1 1 calc R . . H31B H 1.0867 0.3028 -0.0079 0.144 Uiso 1 1 calc R . . C32 C 1.0810(6) 0.3251(5) -0.0733(5) 0.129(6) Uiso 1 1 d . . . H32A H 1.0628 0.3116 -0.0997 0.194 Uiso 1 1 calc R . . H32B H 1.1196 0.3361 -0.0808 0.194 Uiso 1 1 calc R . . H32C H 1.0581 0.3518 -0.0625 0.194 Uiso 1 1 calc R . . C33 C 0.9426(4) 0.2068(4) 0.0209(3) 0.068(3) Uani 1 1 d . . . H33A H 0.9322 0.2266 -0.0050 0.082 Uiso 1 1 calc R . . H33B H 0.9127 0.1822 0.0242 0.082 Uiso 1 1 calc R . . C34 C 0.9415(5) 0.2375(4) 0.0612(4) 0.087(4) Uani 1 1 d . . . H34A H 0.9733 0.2607 0.0596 0.104 Uiso 1 1 calc R . . H34B H 0.9475 0.2176 0.0878 0.104 Uiso 1 1 calc R . . C35 C 0.8834(7) 0.2648(5) 0.0658(5) 0.116(5) Uiso 1 1 d . . . H35A H 0.8793 0.2838 0.0384 0.139 Uiso 1 1 calc R . . H35B H 0.8530 0.2403 0.0646 0.139 Uiso 1 1 calc R . . C36 C 0.8682(11) 0.2954(8) 0.1009(8) 0.089(8) Uiso 0.50 1 d P . . H36A H 0.8854 0.2839 0.1285 0.134 Uiso 0.50 1 calc PR . . H36B H 0.8264 0.2961 0.1040 0.134 Uiso 0.50 1 calc PR . . H36C H 0.8823 0.3274 0.0946 0.134 Uiso 0.50 1 calc PR . . C37 C 0.2924(4) 0.0255(3) 0.0980(3) 0.057(3) Uani 1 1 d . . . H37A H 0.3199 0.0421 0.1176 0.069 Uiso 1 1 calc R . . H37B H 0.2719 0.0499 0.0806 0.069 Uiso 1 1 calc R . . C38 C 0.3254(5) -0.0052(3) 0.0669(4) 0.070(4) Uani 1 1 d . . . H38A H 0.3424 -0.0320 0.0836 0.084 Uiso 1 1 calc R . . H38B H 0.2990 -0.0185 0.0445 0.084 Uiso 1 1 calc R . . C39 C 0.3707(6) 0.0208(4) 0.0448(5) 0.114(5) Uani 1 1 d . . . H39A H 0.3974 0.0328 0.0676 0.137 Uiso 1 1 calc R . . H39B H 0.3533 0.0487 0.0301 0.137 Uiso 1 1 calc R . . C40 C 0.4061(5) -0.0065(4) 0.0098(4) 0.090(4) Uani 1 1 d . . . H40A H 0.4107 -0.0395 0.0192 0.135 Uiso 1 1 calc R . . H40B H 0.4440 0.0083 0.0068 0.135 Uiso 1 1 calc R . . H40C H 0.3862 -0.0055 -0.0187 0.135 Uiso 1 1 calc R . . C41 C 0.2188(4) 0.0368(3) 0.1540(3) 0.059(3) Uani 1 1 d . . . H41A H 0.2063 0.0626 0.1340 0.071 Uiso 1 1 calc R . . H41B H 0.2470 0.0507 0.1748 0.071 Uiso 1 1 calc R . . C42 C 0.1654(6) 0.0210(4) 0.1817(5) 0.109(5) Uani 1 1 d . . . H42A H 0.1356 0.0085 0.1615 0.131 Uiso 1 1 calc R . . H42B H 0.1767 -0.0048 0.2021 0.131 Uiso 1 1 calc R . . C43 C 0.1418(5) 0.0606(4) 0.2073(5) 0.111(5) Uani 1 1 d . . . H43A H 0.1270 0.0851 0.1868 0.134 Uiso 1 1 calc R . . H43B H 0.1726 0.0750 0.2254 0.134 Uiso 1 1 calc R . . C44 C 0.0920(8) 0.0429(6) 0.2383(6) 0.169(7) Uiso 1 1 d . . . H44A H 0.0587 0.0342 0.2203 0.253 Uiso 1 1 calc R . . H44B H 0.0814 0.0682 0.2589 0.253 Uiso 1 1 calc R . . H44C H 0.1050 0.0151 0.2551 0.253 Uiso 1 1 calc R . . C45 C 0.4485(4) 0.2949(3) 0.2584(4) 0.066(3) Uani 1 1 d . . . H45A H 0.4423 0.2747 0.2321 0.079 Uiso 1 1 calc R . . H45B H 0.4141 0.3152 0.2619 0.079 Uiso 1 1 calc R . . C46 C 0.4540(5) 0.2621(4) 0.3004(4) 0.098(4) Uani 1 1 d . . . H46A H 0.4851 0.2386 0.2960 0.118 Uiso 1 1 calc R . . H46B H 0.4633 0.2813 0.3269 0.118 Uiso 1 1 calc R . . C47 C 0.3967(6) 0.2368(4) 0.3068(5) 0.126(6) Uani 1 1 d . . . H47A H 0.3666 0.2610 0.3115 0.152 Uiso 1 1 calc R . . H47B H 0.3872 0.2196 0.2792 0.152 Uiso 1 1 calc R . . C48 C 0.3946(7) 0.2023(5) 0.3446(5) 0.143(6) Uiso 1 1 d . . . H48A H 0.4181 0.1745 0.3375 0.215 Uiso 1 1 calc R . . H48B H 0.3549 0.1923 0.3496 0.215 Uiso 1 1 calc R . . H48C H 0.4095 0.2175 0.3714 0.215 Uiso 1 1 calc R . . C49 C 0.4845(4) 0.3547(3) 0.2110(4) 0.059(3) Uani 1 1 d . . . H49A H 0.4518 0.3753 0.2191 0.071 Uiso 1 1 calc R . . H49B H 0.4709 0.3327 0.1877 0.071 Uiso 1 1 calc R . . C50 C 0.5313(6) 0.3857(4) 0.1914(4) 0.094(4) Uani 1 1 d . . . H50A H 0.5642 0.3659 0.1821 0.113 Uiso 1 1 calc R . . H50B H 0.5448 0.4089 0.2136 0.113 Uiso 1 1 calc R . . C51 C 0.5052(7) 0.4122(5) 0.1503(5) 0.122(6) Uani 1 1 d . . . H51A H 0.4741 0.4340 0.1594 0.146 Uiso 1 1 calc R . . H51B H 0.4897 0.3894 0.1284 0.146 Uiso 1 1 calc R . . C52 C 0.5614(8) 0.4426(6) 0.1289(6) 0.123(7) Uiso 0.80 1 d P . . H52A H 0.5693 0.4704 0.1475 0.185 Uiso 0.80 1 calc PR . . H52B H 0.5521 0.4530 0.0988 0.185 Uiso 0.80 1 calc PR . . H52C H 0.5953 0.4221 0.1282 0.185 Uiso 0.80 1 calc PR . . C53 C 0.0122(4) 0.3308(4) 0.2077(4) 0.087(4) Uani 1 1 d . . . H53A H 0.0178 0.3094 0.1821 0.104 Uiso 1 1 calc R . . H53B H 0.0483 0.3485 0.2122 0.104 Uiso 1 1 calc R . . C54 C -0.0374(7) 0.3674(5) 0.1962(5) 0.121(5) Uiso 1 1 d . . . H54A H -0.0738 0.3502 0.1909 0.146 Uiso 1 1 calc R . . H54B H -0.0432 0.3895 0.2213 0.146 Uiso 1 1 calc R . . C55 C -0.0196(9) 0.3958(7) 0.1534(7) 0.113(7) Uiso 0.70 1 d P . . H55A H 0.0133 0.4169 0.1601 0.135 Uiso 0.70 1 calc PR . . H55B H -0.0079 0.3735 0.1298 0.135 Uiso 0.70 1 calc PR . . C56 C -0.0668(11) 0.4230(8) 0.1393(8) 0.058(7) Uiso 0.40 1 d P . . H56A H -0.1007 0.4141 0.1566 0.087 Uiso 0.40 1 calc PR . . H56B H -0.0739 0.4170 0.1079 0.087 Uiso 0.40 1 calc PR . . H56C H -0.0585 0.4567 0.1438 0.087 Uiso 0.40 1 calc PR . . C57 C -0.0533(4) 0.2733(4) 0.2439(4) 0.083(4) Uani 1 1 d . . . H57A H -0.0858 0.2958 0.2419 0.100 Uiso 1 1 calc R . . H57B H -0.0598 0.2528 0.2700 0.100 Uiso 1 1 calc R . . C58 C -0.0513(7) 0.2396(5) 0.1980(5) 0.136(6) Uiso 1 1 d . . . H58A H -0.0606 0.2588 0.1715 0.163 Uiso 1 1 calc R . . H58B H -0.0129 0.2254 0.1941 0.163 Uiso 1 1 calc R . . C59 C -0.0986(8) 0.1994(5) 0.2056(6) 0.097(6) Uiso 0.70 1 d PD . . H59A H -0.0955 0.1902 0.2371 0.116 Uiso 0.70 1 calc PR . . H59B H -0.1362 0.2154 0.2023 0.116 Uiso 0.70 1 calc PR . . C60 C -0.1035(13) 0.1540(7) 0.1803(9) 0.081(9) Uiso 0.40 1 d PD . . H60A H -0.1106 0.1610 0.1490 0.121 Uiso 0.30 1 calc PR . . H60B H -0.1353 0.1352 0.1922 0.121 Uiso 0.30 1 calc PR . . H60C H -0.0677 0.1360 0.1832 0.121 Uiso 0.30 1 calc PR . . C61 C 0.2962(9) 0.4752(6) 0.1492(7) 0.100(6) Uiso 0.70 1 d P . . C62 C 0.3259(5) 0.5058(4) 0.1821(5) 0.092(5) Uani 1 1 d . . . H62A H 0.2972 0.5164 0.2042 0.111 Uiso 1 1 calc R . . H62B H 0.3401 0.5344 0.1666 0.111 Uiso 1 1 calc R . . C63 C 0.3759(9) 0.4838(6) 0.2069(6) 0.053(5) Uiso 0.50 1 d P . . H63A H 0.3617 0.4550 0.2221 0.063 Uiso 0.50 1 calc PR . . H63B H 0.4046 0.4734 0.1848 0.063 Uiso 0.50 1 calc PR . . C64 C 0.4025(10) 0.5101(7) 0.2364(8) 0.050(6) Uiso 0.40 1 d P . . H64A H 0.4018 0.5434 0.2270 0.075 Uiso 0.40 1 calc PR . . H64B H 0.4423 0.4995 0.2393 0.075 Uiso 0.40 1 calc PR . . H64C H 0.3831 0.5071 0.2651 0.075 Uiso 0.40 1 calc PR . . C65 C 0.2257(10) 0.4609(8) 0.0906(8) 0.055(6) Uiso 0.40 1 d P . . H65A H 0.2157 0.4328 0.1086 0.066 Uiso 0.40 1 calc PR . . H65B H 0.2548 0.4514 0.0685 0.066 Uiso 0.40 1 calc PR . . C66 C 0.1689(13) 0.4806(9) 0.0655(10) 0.075(8) Uiso 0.40 1 d P . . H66A H 0.1405 0.4919 0.0875 0.090 Uiso 0.40 1 calc PR . . H66B H 0.1791 0.5075 0.0460 0.090 Uiso 0.40 1 calc PR . . C67 C 0.1447(16) 0.4425(11) 0.0397(12) 0.070(10) Uiso 0.30 1 d P . . H67A H 0.1271 0.4194 0.0603 0.084 Uiso 0.30 1 calc PR . . H67B H 0.1764 0.4261 0.0242 0.084 Uiso 0.30 1 calc PR . . C68 C 0.0918(18) 0.4589(14) -0.0007(14) 0.101(14) Uiso 0.30 1 d P . . H68A H 0.0673 0.4840 0.0114 0.151 Uiso 0.30 1 calc PR . . H68B H 0.0682 0.4312 -0.0080 0.151 Uiso 0.30 1 calc PR . . H68C H 0.1109 0.4705 -0.0274 0.151 Uiso 0.30 1 calc PR . . C71 C 0.2441(9) 0.1511(6) 0.9285(8) 0.029(6) Uiso 0.30 1 d PD . . H71 H 0.2113 0.1614 0.9445 0.034 Uiso 0.30 1 calc PR . . C72 C 0.2403(8) 0.0695(6) 0.9578(6) 0.049(5) Uiso 0.50 1 d P . . H72A H 0.2013 0.0781 0.9667 0.073 Uiso 0.50 1 calc PR . . H72B H 0.2644 0.0661 0.9841 0.073 Uiso 0.50 1 calc PR . . H72C H 0.2395 0.0394 0.9415 0.073 Uiso 0.50 1 calc PR . . C73 C 0.3109(13) 0.0837(10) 0.9119(10) 0.137(12) Uiso 0.50 1 d P . . H73A H 0.2992 0.0647 0.8863 0.205 Uiso 0.50 1 calc PR . . H73B H 0.3288 0.0631 0.9341 0.205 Uiso 0.50 1 calc PR . . H73C H 0.3384 0.1080 0.9025 0.205 Uiso 0.50 1 calc PR . . 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 Mo1 0.0284(4) 0.0312(4) 0.0390(5) -0.0039(3) -0.0033(3) -0.0019(3) Mo2 0.0252(4) 0.0352(4) 0.0465(5) -0.0135(3) 0.0054(3) -0.0013(3) Mo3 0.0244(4) 0.0420(4) 0.0612(6) -0.0176(4) 0.0059(4) -0.0064(3) Mo4 0.0339(4) 0.0283(4) 0.0472(5) -0.0077(3) -0.0017(4) -0.0012(3) Mo5 0.0324(4) 0.0341(4) 0.0528(6) -0.0105(4) 0.0012(4) 0.0067(3) Mo6 0.0249(4) 0.0442(4) 0.0517(5) -0.0098(4) 0.0008(3) 0.0045(3) Mn1 0.0205(6) 0.0233(6) 0.0277(7) -0.0003(5) 0.0028(5) -0.0011(4) O1 0.059(4) 0.045(3) 0.040(4) -0.014(3) -0.014(3) -0.003(3) O2 0.016(3) 0.043(3) 0.061(4) -0.012(3) -0.000(3) -0.010(2) O3 0.051(4) 0.022(3) 0.030(4) -0.006(2) 0.003(3) -0.005(2) O4 0.036(3) 0.030(3) 0.034(4) -0.007(3) 0.006(2) -0.002(2) O5 0.046(4) 0.051(3) 0.039(4) -0.014(3) 0.006(3) -0.003(3) O6 0.033(3) 0.050(3) 0.073(5) -0.022(3) -0.005(3) 0.006(3) O7 0.032(3) 0.036(3) 0.057(4) -0.004(3) 0.008(3) 0.002(2) O8 0.016(3) 0.045(3) 0.029(3) 0.001(3) -0.006(2) -0.001(2) O9 0.033(3) 0.052(3) 0.085(5) -0.026(3) -0.021(3) 0.001(3) O10 0.062(4) 0.063(4) 0.069(5) -0.026(3) 0.031(4) -0.031(3) O11 0.030(3) 0.040(3) 0.032(3) -0.005(3) 0.023(3) -0.007(2) O12 0.040(3) 0.031(3) 0.028(3) 0.003(2) -0.001(3) -0.001(2) O13 0.026(3) 0.040(3) 0.030(3) -0.012(2) -0.001(2) -0.001(2) O14 0.037(3) 0.035(3) 0.028(4) -0.003(3) 0.002(2) -0.004(2) O15 0.060(4) 0.038(3) 0.067(5) 0.000(3) 0.003(4) -0.021(3) O16 0.051(4) 0.041(3) 0.046(4) -0.009(3) -0.011(3) 0.002(3) O17 0.055(4) 0.052(3) 0.067(5) -0.018(3) 0.008(4) 0.000(3) O18 0.014(3) 0.048(3) 0.057(5) 0.004(3) -0.003(2) 0.006(2) O19 0.071(5) 0.040(3) 0.099(6) 0.002(4) -0.011(4) 0.031(3) O20 0.047(4) 0.051(3) 0.039(4) -0.008(3) 0.014(3) -0.007(3) O21 0.038(3) 0.025(3) 0.033(3) -0.005(2) 0.017(3) 0.003(2) O22 0.054(4) 0.054(4) 0.086(6) -0.013(4) -0.017(4) 0.025(3) O23 0.022(3) 0.066(4) 0.076(5) -0.016(3) 0.021(3) -0.014(3) O24 0.019(3) 0.044(3) 0.040(4) 0.000(3) -0.012(2) -0.002(2) N1 0.096(8) 0.071(6) 0.049(6) 0.014(5) 0.001(5) -0.013(5) N2 0.084(5) 0.026(3) 0.021(4) 0.005(3) -0.009(4) -0.002(4) N3 0.022(4) 0.112(7) 0.074(6) 0.017(6) -0.015(4) -0.020(4) N4 0.109(12) 0.019(5) 0.058(9) 0.000 0.000 0.004(5) N5 0.052(7) 0.060(7) 0.058(8) 0.000 -0.019(6) 0.000 N6 0.064(9) 0.136(12) 0.067(10) 0.000 0.039(8) 0.000 N7 0.057(9) 0.067(8) 0.068(10) 0.000 0.000 -0.005(6) C1 0.064(7) 0.063(6) 0.044(7) 0.020(5) 0.010(5) 0.008(5) C2 0.071(7) 0.043(5) 0.017(5) -0.004(4) -0.005(4) -0.001(4) C3 0.041(5) 0.036(4) 0.044(6) 0.014(4) -0.007(4) 0.007(4) C4 0.057(6) 0.038(5) 0.050(7) 0.011(4) -0.004(5) -0.014(4) C5 0.044(5) 0.029(4) 0.029(5) 0.005(4) -0.013(4) -0.001(4) C6 0.029(5) 0.028(4) 0.050(6) -0.003(4) -0.004(4) 0.008(3) C7 0.055(6) 0.032(4) 0.023(5) 0.004(4) 0.009(4) -0.013(4) C8 0.039(5) 0.036(5) 0.040(6) -0.014(4) -0.014(4) 0.007(4) C9 0.081(10) 0.067(8) 0.026(7) -0.008(6) 0.002(7) -0.000(7) C21 0.097(9) 0.104(8) 0.050(8) 0.014(6) -0.052(7) -0.013(7) C22 0.048(7) 0.135(9) 0.089(9) 0.056(8) -0.030(6) -0.049(7) C23 0.064(9) 0.144(11) 0.139(13) 0.071(10) 0.002(9) -0.026(8) C25 0.039(6) 0.117(9) 0.074(9) 0.030(7) -0.024(6) -0.010(6) C26 0.038(6) 0.088(8) 0.103(11) 0.016(7) 0.004(6) -0.000(6) C27 0.062(8) 0.128(10) 0.093(11) 0.021(9) 0.024(7) 0.029(8) C29 0.050(7) 0.099(8) 0.088(9) 0.019(7) -0.030(6) -0.032(6) C30 0.068(7) 0.086(7) 0.075(8) 0.050(6) -0.044(6) -0.027(6) C33 0.044(6) 0.110(8) 0.051(7) 0.008(6) -0.018(5) -0.011(6) C34 0.052(7) 0.131(10) 0.078(9) 0.024(8) -0.023(6) -0.017(7) C37 0.062(7) 0.040(5) 0.070(8) 0.003(5) 0.002(6) -0.015(5) C38 0.083(9) 0.045(6) 0.083(9) -0.009(5) 0.038(7) -0.015(5) C39 0.117(12) 0.099(9) 0.126(13) -0.051(9) -0.023(10) 0.049(9) C40 0.078(9) 0.105(9) 0.088(11) -0.020(7) 0.022(8) 0.019(7) C41 0.071(7) 0.048(5) 0.058(8) 0.002(5) 0.003(6) -0.012(5) C42 0.116(11) 0.076(7) 0.136(12) 0.027(8) 0.058(9) -0.043(8) C43 0.102(10) 0.075(8) 0.158(13) -0.031(8) 0.089(9) -0.022(7) C45 0.040(6) 0.069(6) 0.088(9) 0.034(6) -0.018(6) -0.001(5) C46 0.084(9) 0.104(9) 0.106(11) 0.028(8) -0.048(8) -0.033(8) C47 0.135(13) 0.123(10) 0.121(12) 0.080(9) -0.063(10) -0.053(9) C49 0.048(6) 0.048(5) 0.083(9) 0.002(5) -0.013(6) -0.004(5) C50 0.126(11) 0.080(7) 0.077(9) -0.029(7) 0.012(8) -0.053(8) C51 0.135(14) 0.105(10) 0.125(14) 0.037(9) 0.024(11) -0.003(10) C53 0.035(6) 0.161(11) 0.065(8) 0.029(8) 0.018(6) 0.032(7) C57 0.056(7) 0.110(9) 0.084(9) -0.014(7) 0.043(7) -0.017(7) C62 0.064(9) 0.076(8) 0.137(13) -0.042(7) 0.034(8) -0.017(6) _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 Mo1 O2 1.677(5) . ? Mo1 O1 1.680(6) . ? Mo1 O24 1.911(5) . ? Mo1 O3 1.925(5) . ? Mo1 O4 2.317(5) . ? Mo1 O11 2.406(5) . ? Mo2 O6 1.656(6) . ? Mo2 O5 1.696(6) . ? Mo2 O7 1.906(5) . ? Mo2 O3 1.911(5) . ? Mo2 O4 2.312(5) . ? Mo2 O8 2.388(5) . ? Mo3 O9 1.657(6) . ? Mo3 O10 1.720(6) . ? Mo3 O7 1.922(6) . ? Mo3 O13 1.925(5) . ? Mo3 O8 2.306(5) . ? Mo3 O12 2.361(5) . ? Mo4 O16 1.698(6) . ? Mo4 O15 1.736(6) . ? Mo4 O18 1.907(5) . ? Mo4 O13 1.941(5) . ? Mo4 O14 2.291(5) . ? Mo4 O12 2.446(5) . ? Mo5 O19 1.705(6) . ? Mo5 O17 1.708(7) . ? Mo5 O18 1.919(5) . ? Mo5 O20 1.921(5) . ? Mo5 O14 2.296(5) . ? Mo5 O21 2.440(5) . ? Mo6 O23 1.713(6) . ? Mo6 O22 1.733(6) . ? Mo6 O24 1.911(5) . ? Mo6 O20 1.925(6) . ? Mo6 O11 2.359(5) . ? Mo6 O21 2.366(5) . ? Mn1 O12 1.914(5) . ? Mn1 O21 1.918(5) . ? Mn1 O8 1.919(5) . ? Mn1 O11 1.945(5) . ? Mn1 O4 2.105(6) . ? Mn1 O14 2.110(6) . ? O4 C2 1.382(10) . ? O8 C6 1.470(9) . ? O11 C7 1.463(9) . ? O12 C4 1.385(10) . ? O14 C8 1.456(10) . ? O21 C3 1.420(9) . ? O25 C9 1.230(11) . ? O25' C9' 1.200(18) . ? O26 C71 1.183(17) . ? N1 C9' 1.402(16) . ? N1 C1 1.477(13) . ? N2 C9 1.344(10) . ? N2 C5 1.447(10) . ? N3 C29 1.483(12) . ? N3 C33 1.523(12) . ? N3 C25 1.537(14) . ? N3 C21 1.550(12) . ? N4 C37 1.488(11) 2 ? N4 C37 1.488(11) . ? N4 C41 1.523(11) 2 ? N4 C41 1.523(11) . ? N5 C49 1.466(11) . ? N5 C49 1.466(11) 3_655 ? N5 C45 1.517(10) 3_655 ? N5 C45 1.517(10) . ? N6 C57 1.463(12) 3 ? N6 C57 1.463(12) . ? N6 C53 1.573(13) 3 ? N6 C53 1.573(13) . ? N7 C65 1.53(2) . ? N7 C65 1.53(2) 2_565 ? N7 C61 1.55(2) . ? N7 C61 1.55(2) 2_565 ? N8 C71 1.361(16) . ? N8 C73 1.39(3) . ? N8 C72 1.42(2) . ? C1 C3 1.521(12) . ? C1 C4 1.530(13) . ? C1 C2 1.561(12) . ? C5 C7 1.487(11) . ? C5 C8 1.579(10) . ? C5 C6 1.582(11) . ? C9 C10 1.494(14) . ? C9' C10' 1.411(19) . ? C10 C11 1.555(14) . ? C10' C11' 1.417(19) . ? C21 C22 1.515(14) . ? C22 C23 1.514(15) . ? C23 C24 1.615(19) . ? C25 C26 1.472(14) . ? C26 C27 1.464(16) . ? C27 C28 1.558(19) . ? C29 C30 1.517(13) . ? C30 C31 1.507(16) . ? C31 C32 1.540(17) . ? C33 C34 1.492(15) . ? C34 C35 1.564(17) . ? C35 C36 1.41(2) . ? C37 C38 1.492(13) . ? C38 C39 1.449(16) . ? C39 C40 1.547(16) . ? C41 C42 1.564(14) . ? C42 C43 1.465(15) . ? C43 C44 1.575(19) . ? C45 C46 1.577(14) . ? C46 C47 1.528(16) . ? C47 C48 1.501(17) . ? C49 C50 1.519(14) . ? C50 C51 1.574(17) . ? C51 C52 1.69(2) . ? C53 C54 1.587(16) . ? C54 C55 1.58(2) . ? C55 C56 1.41(3) . ? C57 C58 1.682(18) . ? C58 C59 1.60(2) . ? C59 C60 1.494(16) . ? C61 C62 1.49(2) . ? C62 C63 1.52(2) . ? C63 C64 1.32(3) . ? C65 C66 1.62(3) . ? C66 C67 1.44(4) . ? C67 C68 1.80(5) . ? 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 Mo1 O1 105.1(3) . . ? O2 Mo1 O24 101.6(2) . . ? O1 Mo1 O24 98.7(3) . . ? O2 Mo1 O3 98.7(2) . . ? O1 Mo1 O3 104.1(3) . . ? O24 Mo1 O3 144.1(2) . . ? O2 Mo1 O4 160.7(2) . . ? O1 Mo1 O4 93.5(2) . . ? O24 Mo1 O4 80.4(2) . . ? O3 Mo1 O4 71.09(19) . . ? O2 Mo1 O11 90.0(2) . . ? O1 Mo1 O11 163.0(2) . . ? O24 Mo1 O11 70.0(2) . . ? O3 Mo1 O11 80.8(2) . . ? O4 Mo1 O11 72.42(18) . . ? O6 Mo2 O5 105.3(3) . . ? O6 Mo2 O7 101.8(3) . . ? O5 Mo2 O7 100.3(3) . . ? O6 Mo2 O3 97.9(3) . . ? O5 Mo2 O3 101.8(3) . . ? O7 Mo2 O3 145.2(2) . . ? O6 Mo2 O4 159.7(3) . . ? O5 Mo2 O4 94.0(2) . . ? O7 Mo2 O4 80.6(2) . . ? O3 Mo2 O4 71.4(2) . . ? O6 Mo2 O8 89.9(2) . . ? O5 Mo2 O8 163.3(2) . . ? O7 Mo2 O8 69.2(2) . . ? O3 Mo2 O8 82.4(2) . . ? O4 Mo2 O8 71.93(18) . . ? O9 Mo3 O10 105.1(3) . . ? O9 Mo3 O7 100.7(3) . . ? O10 Mo3 O7 99.1(3) . . ? O9 Mo3 O13 99.6(3) . . ? O10 Mo3 O13 101.5(3) . . ? O7 Mo3 O13 146.1(2) . . ? O9 Mo3 O8 95.2(2) . . ? O10 Mo3 O8 158.8(3) . . ? O7 Mo3 O8 70.9(2) . . ? O13 Mo3 O8 80.4(2) . . ? O9 Mo3 O12 163.4(3) . . ? O10 Mo3 O12 91.2(3) . . ? O7 Mo3 O12 79.3(2) . . ? O13 Mo3 O12 73.6(2) . . ? O8 Mo3 O12 68.89(18) . . ? O16 Mo4 O15 105.4(3) . . ? O16 Mo4 O18 104.0(3) . . ? O15 Mo4 O18 97.3(3) . . ? O16 Mo4 O13 98.8(2) . . ? O15 Mo4 O13 100.4(3) . . ? O18 Mo4 O13 146.2(2) . . ? O16 Mo4 O14 94.5(2) . . ? O15 Mo4 O14 159.0(3) . . ? O18 Mo4 O14 71.0(2) . . ? O13 Mo4 O14 82.7(2) . . ? O16 Mo4 O12 164.3(2) . . ? O15 Mo4 O12 88.6(2) . . ? O18 Mo4 O12 80.6(2) . . ? O13 Mo4 O12 71.32(19) . . ? O14 Mo4 O12 72.64(19) . . ? O19 Mo5 O17 105.5(3) . . ? O19 Mo5 O18 98.0(3) . . ? O17 Mo5 O18 105.0(3) . . ? O19 Mo5 O20 100.7(3) . . ? O17 Mo5 O20 97.4(3) . . ? O18 Mo5 O20 145.7(2) . . ? O19 Mo5 O14 159.0(3) . . ? O17 Mo5 O14 94.7(3) . . ? O18 Mo5 O14 70.7(2) . . ? O20 Mo5 O14 82.0(2) . . ? O19 Mo5 O21 88.9(3) . . ? O17 Mo5 O21 163.3(2) . . ? O18 Mo5 O21 80.8(2) . . ? O20 Mo5 O21 71.2(2) . . ? O14 Mo5 O21 72.08(19) . . ? O23 Mo6 O22 106.6(3) . . ? O23 Mo6 O24 102.6(3) . . ? O22 Mo6 O24 99.0(3) . . ? O23 Mo6 O20 98.3(3) . . ? O22 Mo6 O20 100.9(3) . . ? O24 Mo6 O20 145.5(2) . . ? O23 Mo6 O11 91.7(2) . . ? O22 Mo6 O11 161.0(3) . . ? O24 Mo6 O11 71.1(2) . . ? O20 Mo6 O11 81.2(2) . . ? O23 Mo6 O21 160.0(2) . . ? O22 Mo6 O21 92.8(3) . . ? O24 Mo6 O21 78.33(19) . . ? O20 Mo6 O21 72.9(2) . . ? O11 Mo6 O21 69.58(17) . . ? O12 Mn1 O21 91.7(2) . . ? O12 Mn1 O8 87.1(2) . . ? O21 Mn1 O8 178.2(2) . . ? O12 Mn1 O11 179.1(2) . . ? O21 Mn1 O11 88.5(2) . . ? O8 Mn1 O11 92.7(2) . . ? O12 Mn1 O4 92.1(2) . . ? O21 Mn1 O4 92.3(2) . . ? O8 Mn1 O4 86.5(2) . . ? O11 Mn1 O4 87.0(2) . . ? O12 Mn1 O14 88.4(2) . . ? O21 Mn1 O14 87.5(2) . . ? O8 Mn1 O14 93.7(2) . . ? O11 Mn1 O14 92.5(2) . . ? O4 Mn1 O14 179.5(2) . . ? Mo2 O3 Mo1 121.3(3) . . ? C2 O4 Mn1 114.2(5) . . ? C2 O4 Mo2 123.1(5) . . ? Mn1 O4 Mo2 99.2(2) . . ? C2 O4 Mo1 123.3(5) . . ? Mn1 O4 Mo1 99.4(2) . . ? Mo2 O4 Mo1 92.50(18) . . ? Mo2 O7 Mo3 122.2(3) . . ? C6 O8 Mn1 117.0(4) . . ? C6 O8 Mo3 117.8(4) . . ? Mn1 O8 Mo3 102.9(2) . . ? C6 O8 Mo2 121.4(4) . . ? Mn1 O8 Mo2 102.3(2) . . ? Mo3 O8 Mo2 91.09(18) . . ? C7 O11 Mn1 116.5(4) . . ? C7 O11 Mo6 121.0(4) . . ? Mn1 O11 Mo6 100.7(2) . . ? C7 O11 Mo1 122.9(4) . . ? Mn1 O11 Mo1 101.1(2) . . ? Mo6 O11 Mo1 89.41(19) . . ? C4 O12 Mn1 118.9(5) . . ? C4 O12 Mo3 119.1(5) . . ? Mn1 O12 Mo3 101.1(2) . . ? C4 O12 Mo4 123.3(4) . . ? Mn1 O12 Mo4 99.8(2) . . ? Mo3 O12 Mo4 88.71(18) . . ? Mo3 O13 Mo4 120.8(3) . . ? C8 O14 Mn1 114.5(4) . . ? C8 O14 Mo4 123.3(4) . . ? Mn1 O14 Mo4 99.1(2) . . ? C8 O14 Mo5 121.9(4) . . ? Mn1 O14 Mo5 99.7(2) . . ? Mo4 O14 Mo5 93.20(19) . . ? Mo4 O18 Mo5 121.2(3) . . ? Mo5 O20 Mo6 121.8(3) . . ? C3 O21 Mn1 117.8(4) . . ? C3 O21 Mo6 120.4(5) . . ? Mn1 O21 Mo6 101.3(2) . . ? C3 O21 Mo5 122.4(4) . . ? Mn1 O21 Mo5 100.7(2) . . ? Mo6 O21 Mo5 88.73(17) . . ? Mo1 O24 Mo6 122.6(3) . . ? C9' N1 C1 138.9(12) . . ? C9 N2 C5 127.1(7) . . ? C29 N3 C33 110.9(9) . . ? C29 N3 C25 108.6(8) . . ? C33 N3 C25 106.1(7) . . ? C29 N3 C21 107.0(7) . . ? C33 N3 C21 115.4(9) . . ? C25 N3 C21 108.8(8) . . ? C37 N4 C37 110.6(11) 2 . ? C37 N4 C41 107.7(5) 2 2 ? C37 N4 C41 109.1(6) . 2 ? C37 N4 C41 109.1(6) 2 . ? C37 N4 C41 107.7(5) . . ? C41 N4 C41 112.7(11) 2 . ? C49 N5 C49 114.3(10) . 3_655 ? C49 N5 C45 112.3(6) . 3_655 ? C49 N5 C45 104.9(5) 3_655 3_655 ? C49 N5 C45 104.9(5) . . ? C49 N5 C45 112.3(6) 3_655 . ? C45 N5 C45 108.1(10) 3_655 . ? C57 N6 C57 118.4(14) 3 . ? C57 N6 C53 109.6(6) 3 3 ? C57 N6 C53 103.4(6) . 3 ? C57 N6 C53 103.4(6) 3 . ? C57 N6 C53 109.6(6) . . ? C53 N6 C53 112.7(13) 3 . ? C65 N7 C65 108(2) . 2_565 ? C65 N7 C61 105.3(11) . . ? C65 N7 C61 113.4(12) 2_565 . ? C65 N7 C61 113.4(12) . 2_565 ? C65 N7 C61 105.2(11) 2_565 2_565 ? C61 N7 C61 111.7(18) . 2_565 ? C71 N8 C73 131.7(19) . . ? C71 N8 C72 125.2(16) . . ? C73 N8 C72 102.6(16) . . ? N1 C1 C3 106.6(8) . . ? N1 C1 C4 106.5(8) . . ? C3 C1 C4 112.2(9) . . ? N1 C1 C2 104.8(8) . . ? C3 C1 C2 113.4(8) . . ? C4 C1 C2 112.6(8) . . ? O4 C2 C1 113.5(7) . . ? O21 C3 C1 112.4(7) . . ? O12 C4 C1 112.5(7) . . ? N2 C5 C7 108.3(7) . . ? N2 C5 C8 102.9(7) . . ? C7 C5 C8 113.1(7) . . ? N2 C5 C6 107.7(6) . . ? C7 C5 C6 112.3(7) . . ? C8 C5 C6 112.0(6) . . ? O8 C6 C5 113.0(6) . . ? O11 C7 C5 114.5(6) . . ? O14 C8 C5 112.6(7) . . ? O25 C9 N2 123.6(10) . . ? O25 C9 C10 120.6(11) . . ? N2 C9 C10 115.2(9) . . ? O25' C9' N1 103(2) . . ? O25' C9' C10' 126(2) . . ? N1 C9' C10' 130(2) . . ? C9 C10 C11 120.8(13) . . ? C9' C10' C11' 115(3) . . ? C22 C21 N3 113.8(8) . . ? C23 C22 C21 106.1(9) . . ? C22 C23 C24 110.9(11) . . ? C26 C25 N3 116.2(9) . . ? C27 C26 C25 110.0(9) . . ? C26 C27 C28 115.6(12) . . ? N3 C29 C30 117.7(8) . . ? C31 C30 C29 109.2(9) . . ? C30 C31 C32 115.6(12) . . ? C34 C33 N3 115.9(8) . . ? C33 C34 C35 111.9(10) . . ? C36 C35 C34 125.8(16) . . ? N4 C37 C38 114.9(7) . . ? C39 C38 C37 111.9(8) . . ? C38 C39 C40 117.0(10) . . ? N4 C41 C42 118.8(7) . . ? C43 C42 C41 111.3(9) . . ? C42 C43 C44 110.4(10) . . ? N5 C45 C46 114.5(7) . . ? C47 C46 C45 107.7(9) . . ? C48 C47 C46 115.3(12) . . ? N5 C49 C50 116.6(8) . . ? C49 C50 C51 107.7(10) . . ? C50 C51 C52 104.0(12) . . ? N6 C53 C54 114.0(9) . . ? C55 C54 C53 108.5(13) . . ? C56 C55 C54 108.6(18) . . ? N6 C57 C58 111.6(9) . . ? C59 C58 C57 105.4(11) . . ? C60 C59 C58 126.1(18) . . ? C62 C61 N7 115.9(13) . . ? C61 C62 C63 116.8(13) . . ? C64 C63 C62 117.8(17) . . ? N7 C65 C66 109.3(17) . . ? C67 C66 C65 108(2) . . ? C66 C67 C68 116(3) . . ? O26 C71 N8 116(2) . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.81 _refine_diff_density_min -0.79 _refine_diff_density_rms 0.23 _database_code_depnum_ccdc_archive 'CCDC 943250' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_am2anth _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94 H152 Mn Mo6 N9 O26' _chemical_formula_weight 2454.83 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _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 18.0136(6) _cell_length_b 26.3164(9) _cell_length_c 26.5199(9) _cell_angle_alpha 113.089(2) _cell_angle_beta 102.130(2) _cell_angle_gamma 100.729(2) _cell_volume 10790.7(6) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9651 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 28.1 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.511 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5056 _exptl_absorpt_coefficient_mu 0.861 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8963 _exptl_absorpt_correction_T_max 0.9664 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Apex II Quasar CCD' _diffrn_measurement_method '\w & \p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 162444 _diffrn_reflns_av_R_equivalents 0.0403 _diffrn_reflns_av_sigmaI/netI 0.0443 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 0.92 _diffrn_reflns_theta_max 26.00 _reflns_number_total 42424 _reflns_number_gt 31976 _reflns_threshold_expression >2sigma(I) _computing_data_collection Apex2 _computing_cell_refinement Apex2 _computing_data_reduction Apex2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Diamond3 _computing_publication_material WinGX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+32.8680P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef none _refine_ls_number_reflns 42424 _refine_ls_number_parameters 2372 _refine_ls_number_restraints 16 _refine_ls_R_factor_all 0.0646 _refine_ls_R_factor_gt 0.0415 _refine_ls_wR_factor_ref 0.1170 _refine_ls_wR_factor_gt 0.0998 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.042 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.51118(2) 0.138393(15) 1.082226(15) 0.02459(8) Uani 1 1 d . . . Mo2 Mo 0.47572(2) 0.086964(16) 0.939036(15) 0.02468(8) Uani 1 1 d . . . Mo3 Mo 0.46680(2) -0.050431(16) 0.856150(15) 0.02421(8) Uani 1 1 d . . . Mo4 Mo 0.41167(2) 0.357184(15) 0.445133(16) 0.02585(9) Uani 1 1 d . . . Mo5 Mo 0.50118(2) 0.433939(16) 0.587713(16) 0.02476(8) Uani 1 1 d . . . Mo6 Mo 0.58960(2) 0.577344(16) 0.640975(16) 0.02747(9) Uani 1 1 d . . . Mo7 Mo -0.03847(2) -0.143140(15) 0.434090(16) 0.02618(9) Uani 1 1 d . . . Mo8 Mo 0.03133(2) -0.072089(16) 0.579203(16) 0.02719(9) Uani 1 1 d . . . Mo9 Mo 0.07205(2) 0.072268(16) 0.645740(16) 0.02775(9) Uani 1 1 d . . . Mo10 Mo 0.03996(2) 0.566570(16) 0.144540(16) 0.03044(9) Uani 1 1 d . . . Mo11 Mo 0.06037(3) 0.646083(16) 0.072933(17) 0.03351(10) Uani 1 1 d . . . Mo12 Mo -0.01884(3) 0.421189(17) 0.071349(17) 0.03792(11) Uani 1 1 d . . . Mn1 Mn 0.5000 0.0000 1.0000 0.01877(17) Uani 1 2 d S . . Mn2 Mn 0.5000 0.5000 0.5000 0.01998(18) Uani 1 2 d S . . Mn3 Mn 0.0000 0.0000 0.5000 0.02120(18) Uani 1 2 d S . . Mn4 Mn 0.0000 0.5000 0.0000 0.0255(2) Uani 1 2 d S . . O1 O 0.41680(16) 0.00920(12) 0.88072(12) 0.0249(6) Uani 1 1 d . . . O2 O 0.53153(19) 0.11160(13) 0.90423(13) 0.0356(7) Uani 1 1 d . . . O3 O 0.39922(18) 0.11634(13) 0.93794(13) 0.0338(7) Uani 1 1 d . . . O4 O 0.43425(15) 0.04812(11) 0.99790(11) 0.0219(6) Uani 1 1 d . . . O5 O 0.54403(16) 0.13556(12) 1.01745(12) 0.0259(6) Uani 1 1 d . . . O6 O 0.57914(15) 0.07124(12) 1.07653(11) 0.0225(6) Uani 1 1 d . . . O7 O 0.43168(18) 0.16410(13) 1.07337(13) 0.0342(7) Uani 1 1 d . . . O8 O 0.58569(19) 0.19485(13) 1.13718(13) 0.0365(8) Uani 1 1 d . . . O9 O 0.47232(16) 0.09319(12) 1.11851(12) 0.0253(6) Uani 1 1 d . . . O10 O 0.53186(19) -0.02331(14) 0.82820(13) 0.0354(7) Uani 1 1 d . . . O11 O 0.39092(19) -0.10309(14) 0.79846(13) 0.0364(8) Uani 1 1 d . . . O12 O 0.54803(15) 0.02581(11) 0.95178(11) 0.0215(6) Uani 1 1 d . . . O13 O 0.54345(19) 0.38245(13) 0.59162(13) 0.0340(7) Uani 1 1 d . . . O14 O 0.45575(19) 0.44938(13) 0.63970(13) 0.0355(7) Uani 1 1 d . . . O15 O 0.59387(17) 0.49978(12) 0.62222(12) 0.0258(6) Uani 1 1 d . . . O16 O 0.47030(16) 0.51444(12) 0.56976(12) 0.0241(6) Uani 1 1 d . . . O17 O 0.5508(2) 0.59111(14) 0.69620(14) 0.0444(9) Uani 1 1 d . . . O18 O 0.44717(17) 0.37171(12) 0.38747(12) 0.0272(6) Uani 1 1 d . . . O19 O 0.53037(16) 0.42842(12) 0.50521(12) 0.0232(6) Uani 1 1 d . . . O20 O 0.4479(2) 0.30128(13) 0.44220(13) 0.0354(7) Uani 1 1 d . . . O21 O 0.40629(17) 0.39094(12) 0.52248(12) 0.0274(6) Uani 1 1 d . . . O22 O 0.31208(18) 0.32679(13) 0.41097(13) 0.0361(7) Uani 1 1 d . . . O23 O 0.39705(16) 0.44836(12) 0.45207(12) 0.0237(6) Uani 1 1 d . . . O24 O 0.6883(2) 0.61292(14) 0.67127(15) 0.0443(9) Uani 1 1 d . . . O25 O 0.16280(19) 0.12244(13) 0.68317(13) 0.0378(8) Uani 1 1 d . . . O26 O 0.0295(2) 0.06943(14) 0.69639(13) 0.0374(8) Uani 1 1 d . . . O27 O 0.10661(18) 0.00437(12) 0.62312(12) 0.0299(7) Uani 1 1 d . . . O28 O 0.10017(19) -0.10884(13) 0.57496(13) 0.0357(7) Uani 1 1 d . . . O29 O -0.0103(2) -0.08192(14) 0.62776(13) 0.0380(8) Uani 1 1 d . . . O30 O -0.05268(17) -0.12316(12) 0.50885(12) 0.0276(6) Uani 1 1 d . . . O31 O 0.05710(16) -0.05389(12) 0.50033(12) 0.0240(6) Uani 1 1 d . . . O32 O 0.0314(2) -0.17825(13) 0.43712(13) 0.0354(7) Uani 1 1 d . . . O33 O -0.12630(19) -0.19527(13) 0.39218(13) 0.0378(8) Uani 1 1 d . . . O34 O 0.09123(16) 0.06557(12) 0.55575(12) 0.0252(6) Uani 1 1 d . . . O35 O -0.01223(17) -0.11465(12) 0.38149(12) 0.0273(6) Uani 1 1 d . . . O36 O -0.03045(17) -0.00607(12) 0.57028(12) 0.0252(6) Uani 1 1 d . . . O37 O 0.0328(3) 0.37543(15) 0.07864(15) 0.0549(10) Uani 1 1 d . . . O38 O -0.0842(2) 0.41933(15) 0.10875(14) 0.0509(10) Uani 1 1 d . . . O39 O 0.0612(2) 0.49348(13) 0.12325(13) 0.0373(8) Uani 1 1 d . . . O40 O -0.05584(18) 0.49543(12) 0.05260(12) 0.0297(7) Uani 1 1 d . . . O41 O 0.09349(18) 0.56502(13) 0.07219(12) 0.0308(7) Uani 1 1 d . . . O42 O 0.1253(2) 0.61015(14) 0.19955(13) 0.0417(8) Uani 1 1 d . . . O43 O -0.0308(2) 0.55889(14) 0.17673(14) 0.0429(8) Uani 1 1 d . . . O44 O 0.03942(18) 0.43853(13) 0.00635(12) 0.0311(7) Uani 1 1 d . . . O45 O 0.00590(18) 0.61823(12) 0.11640(12) 0.0312(7) Uani 1 1 d . . . O46 O 0.0026(2) 0.68813(14) 0.06388(15) 0.0489(9) Uani 1 1 d . . . O47 O 0.1476(2) 0.69265(14) 0.12325(14) 0.0467(9) Uani 1 1 d . . . O48 O 0.0929(2) 0.62474(13) 0.00519(13) 0.0373(8) Uani 1 1 d . . . O49 O 0.21144(18) -0.14172(14) 0.96090(16) 0.0419(8) Uani 1 1 d . . . O50 O 0.21180(19) 0.51773(15) 0.43092(14) 0.0380(8) Uani 1 1 d . . . O51 O 0.2926(2) 0.10917(15) 0.50312(17) 0.0473(9) Uani 1 1 d . . . N1 N 0.2405(2) -0.05118(15) 0.96849(15) 0.0278(8) Uani 1 1 d . . . H1 H 0.2199 -0.0236 0.9679 0.033 Uiso 1 1 calc R . . N2 N 0.2759(2) 0.53737(15) 0.52292(16) 0.0284(8) Uani 1 1 d . . . H2 H 0.2714 0.5467 0.5576 0.034 Uiso 1 1 calc R . . N3 N 0.2426(2) 0.01579(16) 0.48608(16) 0.0302(8) Uani 1 1 d . . . H3 H 0.2556 -0.0162 0.4801 0.036 Uiso 1 1 calc R . . N4 N 0.2520(2) 0.50293(19) 0.02698(18) 0.0455(11) Uani 1 1 d . A 1 N5 N 0.7049(2) 0.26369(16) -0.00849(17) 0.0396(10) Uani 1 1 d . . . N6 N 0.1966(3) 0.9854(2) 0.77025(17) 0.0444(11) Uani 1 1 d . . . N7 N 0.2124(3) 0.2808(2) 0.5248(2) 0.0503(12) Uani 1 1 d . L . N8 N 0.4435(2) 0.21648(17) 0.27720(17) 0.0394(10) Uani 1 1 d . . . N10 N 0.0951(3) 0.78267(17) 0.27072(17) 0.0408(10) Uani 1 1 d . . . N9 N 0.2129(3) 0.51315(18) 0.27205(17) 0.0437(10) Uani 1 1 d . . . N11 N 0.7478(3) 0.1239(2) 0.5533(2) 0.0538(12) Uani 1 1 d . . . N12 N 0.1959(3) 0.0646(3) 0.9489(2) 0.0587(13) Uani 1 1 d . . . N13 N 0.6064(4) 0.2072(3) 0.4656(3) 0.089(2) Uani 1 1 d . . . N14 N 0.6899(3) 0.3917(2) 0.3340(2) 0.0585(13) Uani 1 1 d . . . N15 N 0.6660(5) 0.1435(4) 0.7822(3) 0.103(3) Uani 1 1 d . . . N16 N 0.2378(8) 0.3599(6) 0.7273(6) 0.089(4) Uiso 0.50 1 d P . . N17 N 0.5985(8) 0.5771(6) -0.1666(6) 0.067(4) Uiso 0.40 1 d P B 1 N17' N 0.3575(10) 0.5915(7) -0.1812(7) 0.086(5) Uiso 0.40 1 d P C 2 N18 N 0.1269(7) 0.3104(5) 1.0209(5) 0.058(3) Uiso 0.50 1 d P D 1 N18' N 0.169(3) 0.326(2) 1.031(2) 0.054(13) Uiso 0.10 1 d P E 2 N19 N 0.3047(14) 0.5907(9) -0.1738(10) 0.044(5) Uiso 0.20 1 d P F 1 N20 N 0.2655(7) 0.4137(5) 0.0809(5) 0.081(3) Uiso 0.50 1 d P G 1 N20' N 0.2958(8) 0.5610(6) -0.0650(6) 0.070(4) Uiso 0.40 1 d P H 2 C1 C 0.3514(2) 0.02397(18) 0.98731(19) 0.0262(9) Uani 1 1 d . . . H1A H 0.3209 0.0265 0.9531 0.031 Uiso 1 1 calc R . . H1B H 0.3364 0.0478 1.0207 0.031 Uiso 1 1 calc R . . C2 C 0.3664(2) -0.04628(19) 1.03032(18) 0.0253(9) Uani 1 1 d . . . H2A H 0.3478 -0.0246 1.0626 0.030 Uiso 1 1 calc R . . H2B H 0.3495 -0.0877 1.0215 0.030 Uiso 1 1 calc R . . C3 C 0.3389(2) -0.08071(19) 0.92160(18) 0.0275(9) Uani 1 1 d . . . H3A H 0.3165 -0.1210 0.9147 0.033 Uiso 1 1 calc R . . H3B H 0.3089 -0.0762 0.8886 0.033 Uiso 1 1 calc R . . C4 C 0.3266(2) -0.03936(18) 0.97697(18) 0.0251(9) Uani 1 1 d . . . C5 C 0.1903(3) -0.0997(2) 0.96165(18) 0.0298(10) Uani 1 1 d . . . C6 C 0.1054(3) -0.1006(2) 0.95397(19) 0.0313(10) Uani 1 1 d . . . C7 C 0.0743(3) -0.0626(2) 0.94088(19) 0.0324(10) Uani 1 1 d . . . H7 H 0.1081 -0.0323 0.9378 0.039 Uiso 1 1 calc R . . C8 C -0.0088(3) -0.0671(2) 0.93150(19) 0.0311(10) Uani 1 1 d . . . C9 C -0.0579(3) -0.1118(2) 0.93801(19) 0.0337(10) Uani 1 1 d . . . C10 C -0.0232(3) -0.1502(2) 0.9530(2) 0.0413(12) Uani 1 1 d . . . H10 H -0.0551 -0.1796 0.9582 0.050 Uiso 1 1 calc R . . C11 C 0.0554(3) -0.1455(2) 0.9599(2) 0.0383(11) Uani 1 1 d . . . H11 H 0.0771 -0.1723 0.9688 0.046 Uiso 1 1 calc R . . C12 C -0.0414(3) -0.0297(2) 0.9159(2) 0.0387(11) Uani 1 1 d . . . H12 H -0.0077 0.0010 0.9134 0.046 Uiso 1 1 calc R . . C13 C -0.1230(3) -0.0360(2) 0.9038(2) 0.0368(11) Uani 1 1 d . . . C14 C -0.1731(3) -0.0811(2) 0.90957(19) 0.0355(11) Uani 1 1 d . . . C15 C -0.1392(3) -0.1178(2) 0.9267(2) 0.0359(11) Uani 1 1 d . . . H15 H -0.1724 -0.1477 0.9307 0.043 Uiso 1 1 calc R . . C16 C -0.1586(3) -0.0001(3) 0.8850(2) 0.0469(13) Uani 1 1 d . . . H16 H -0.1260 0.0307 0.8820 0.056 Uiso 1 1 calc R . . C17 C -0.2382(3) -0.0088(3) 0.8714(2) 0.0487(14) Uani 1 1 d . . . H17 H -0.2610 0.0151 0.8579 0.058 Uiso 1 1 calc R . . C18 C -0.2879(3) -0.0536(2) 0.8771(2) 0.0462(14) Uani 1 1 d . . . H18 H -0.3437 -0.0594 0.8677 0.055 Uiso 1 1 calc R . . C19 C -0.2563(3) -0.0881(2) 0.8961(2) 0.0401(12) Uani 1 1 d . . . H19 H -0.2901 -0.1175 0.9004 0.048 Uiso 1 1 calc R . . C20 C 0.3291(2) 0.46475(18) 0.4653(2) 0.0292(10) Uani 1 1 d . . . H20A H 0.3006 0.4372 0.4767 0.035 Uiso 1 1 calc R . . H20B H 0.2923 0.4618 0.4301 0.035 Uiso 1 1 calc R . . C21 C 0.3929(2) 0.57409(18) 0.50082(19) 0.0266(9) Uani 1 1 d . . . H21A H 0.3585 0.5712 0.4647 0.032 Uiso 1 1 calc R . . H21B H 0.3991 0.6122 0.5324 0.032 Uiso 1 1 calc R . . C22 C 0.3511(2) 0.52629(18) 0.51377(19) 0.0264(9) Uani 1 1 d . . . C23 C 0.3981(3) 0.5298(2) 0.57160(19) 0.0289(10) Uani 1 1 d . . . H23A H 0.4113 0.5697 0.6024 0.035 Uiso 1 1 calc R . . H23B H 0.3640 0.5035 0.5816 0.035 Uiso 1 1 calc R . . C24 C 0.2137(3) 0.53405(19) 0.4815(2) 0.0299(10) Uani 1 1 d . . . C25 C 0.1444(3) 0.55087(19) 0.4993(2) 0.0296(10) Uani 1 1 d . . . C26 C 0.1468(3) 0.5806(2) 0.5549(2) 0.0322(10) Uani 1 1 d . . . H26 H 0.1942 0.5911 0.5853 0.039 Uiso 1 1 calc R . . C27 C 0.0792(3) 0.5964(2) 0.5684(2) 0.0318(10) Uani 1 1 d . . . C28 C 0.0082(3) 0.58021(19) 0.5222(2) 0.0313(10) Uani 1 1 d . . . C29 C 0.0081(3) 0.5491(2) 0.4648(2) 0.0394(12) Uani 1 1 d . . . H29 H -0.0386 0.5379 0.4336 0.047 Uiso 1 1 calc R . . C30 C 0.0734(3) 0.5351(2) 0.4536(2) 0.0353(11) Uani 1 1 d . . . H30 H 0.0720 0.5145 0.4148 0.042 Uiso 1 1 calc R . . C31 C 0.0805(3) 0.6266(2) 0.6249(2) 0.0411(12) Uani 1 1 d . . . H31 H 0.1282 0.6381 0.6554 0.049 Uiso 1 1 calc R . . C32 C 0.0131(3) 0.6408(2) 0.6384(2) 0.0403(12) Uani 1 1 d . . . C33 C -0.0580(3) 0.6235(2) 0.5922(2) 0.0344(11) Uani 1 1 d . . . C34 C -0.0591(3) 0.5940(2) 0.5350(2) 0.0359(11) Uani 1 1 d . . . H34 H -0.1064 0.5832 0.5044 0.043 Uiso 1 1 calc R . . C35 C 0.0136(3) 0.6711(3) 0.6960(2) 0.0594(17) Uani 1 1 d . . . H35 H 0.0610 0.6833 0.7270 0.071 Uiso 1 1 calc R . . C36 C -0.0534(4) 0.6831(3) 0.7077(3) 0.0652(18) Uani 1 1 d . . . H36 H -0.0523 0.7032 0.7465 0.078 Uiso 1 1 calc R . . C37 C -0.1244(3) 0.6655(3) 0.6621(3) 0.0537(15) Uani 1 1 d . . . H37 H -0.1708 0.6738 0.6704 0.064 Uiso 1 1 calc R . . C38 C -0.1265(3) 0.6371(2) 0.6065(2) 0.0427(12) Uani 1 1 d . . . H38 H -0.1745 0.6259 0.5764 0.051 Uiso 1 1 calc R . . C39 C 0.1672(3) 0.0673(2) 0.54582(19) 0.0321(10) Uani 1 1 d . . . H39A H 0.2055 0.0687 0.5794 0.038 Uiso 1 1 calc R . . H39B H 0.1875 0.1032 0.5426 0.038 Uiso 1 1 calc R . . C40 C 0.1128(3) 0.0125(2) 0.43459(19) 0.0297(10) Uani 1 1 d . . . H40A H 0.1358 0.0484 0.4323 0.036 Uiso 1 1 calc R . . H40B H 0.1167 -0.0204 0.4014 0.036 Uiso 1 1 calc R . . C41 C 0.1625(3) 0.01489(19) 0.49089(19) 0.0282(9) Uani 1 1 d . . . C42 C 0.1348(2) -0.04170(18) 0.49526(19) 0.0274(9) Uani 1 1 d . . . H42A H 0.1362 -0.0742 0.4605 0.033 Uiso 1 1 calc R . . H42B H 0.1730 -0.0399 0.5292 0.033 Uiso 1 1 calc R . . C43 C 0.2985(3) 0.0605(2) 0.4898(2) 0.0353(11) Uani 1 1 d . . . C44 C 0.3713(3) 0.0464(2) 0.4759(2) 0.0326(10) Uani 1 1 d . . . C45 C 0.4449(3) 0.0912(2) 0.5050(2) 0.0378(11) Uani 1 1 d . . . H45 H 0.4470 0.1276 0.5337 0.045 Uiso 1 1 calc R . . C46 C 0.5120(3) 0.0829(2) 0.4926(2) 0.0392(11) Uani 1 1 d . . . H46 H 0.5606 0.1134 0.5131 0.047 Uiso 1 1 calc R . . C47 C 0.5112(3) 0.0292(2) 0.4492(2) 0.0348(11) Uani 1 1 d . . . C48 C 0.4377(3) -0.0163(2) 0.4204(2) 0.0331(10) Uani 1 1 d . . . C49 C 0.3687(3) -0.0059(2) 0.4355(2) 0.0317(10) Uani 1 1 d . . . H49 H 0.3198 -0.0361 0.4168 0.038 Uiso 1 1 calc R . . C50 C 0.5786(3) 0.0201(2) 0.4337(2) 0.0406(12) Uani 1 1 d . . . H50 H 0.6272 0.0508 0.4526 0.049 Uiso 1 1 calc R . . C51 C 0.5768(3) -0.0327(2) 0.3914(2) 0.0410(12) Uani 1 1 d . . . C52 C 0.5035(3) -0.0791(2) 0.3632(2) 0.0386(11) Uani 1 1 d . . . C53 C 0.4356(3) -0.0692(2) 0.3781(2) 0.0383(11) Uani 1 1 d . . . H53 H 0.3866 -0.0995 0.3588 0.046 Uiso 1 1 calc R . . C54 C 0.6447(3) -0.0432(3) 0.3752(2) 0.0519(14) Uani 1 1 d . . . H54 H 0.6933 -0.0127 0.3928 0.062 Uiso 1 1 calc R . . C55 C 0.6418(3) -0.0957(3) 0.3351(2) 0.0573(16) Uani 1 1 d . . . H55 H 0.6883 -0.1018 0.3254 0.069 Uiso 1 1 calc R . . C56 C 0.5702(4) -0.1409(3) 0.3081(3) 0.0587(16) Uani 1 1 d . . . H56 H 0.5686 -0.1776 0.2801 0.070 Uiso 1 1 calc R . . C57 C 0.5031(3) -0.1332(2) 0.3212(2) 0.0500(14) Uani 1 1 d . . . H57 H 0.4552 -0.1644 0.3021 0.060 Uiso 1 1 calc R . . C58 C 0.1701(3) 0.5578(2) 0.0723(2) 0.0406(12) Uani 1 1 d . A . H58A H 0.1945 0.5549 0.1078 0.049 Uiso 1 1 calc R . . H58B H 0.2044 0.5926 0.0735 0.049 Uiso 1 1 calc R . . C59 C 0.1383(3) 0.5068(2) -0.0376(2) 0.0383(11) Uani 1 1 d . . . H59A H 0.1707 0.5433 -0.0347 0.046 Uiso 1 1 calc R . . H59B H 0.1460 0.4742 -0.0690 0.046 Uiso 1 1 calc R . . C60 C 0.1684(3) 0.5038(2) 0.0193(2) 0.0391(11) Uani 1 1 d . . . C61 C 0.1231(3) 0.4463(2) 0.0158(2) 0.0404(12) Uani 1 1 d . A . H61A H 0.1305 0.4140 -0.0160 0.049 Uiso 1 1 calc R . . H61B H 0.1463 0.4446 0.0522 0.049 Uiso 1 1 calc R . . C101 C 0.7667(3) 0.3010(2) 0.0505(2) 0.0443(13) Uani 1 1 d . . . H10A H 0.7562 0.3388 0.0677 0.053 Uiso 1 1 calc R . . H10B H 0.8198 0.3086 0.0453 0.053 Uiso 1 1 calc R . . C102 C 0.7690(4) 0.2752(2) 0.0927(2) 0.0522(14) Uani 1 1 d . . . H10C H 0.7704 0.2348 0.0737 0.063 Uiso 1 1 calc R . . H10D H 0.7201 0.2745 0.1042 0.063 Uiso 1 1 calc R . . C103 C 0.8419(3) 0.3103(3) 0.1465(2) 0.0552(15) Uani 1 1 d . . . H10E H 0.8470 0.3520 0.1598 0.066 Uiso 1 1 calc R . . H10F H 0.8332 0.3003 0.1776 0.066 Uiso 1 1 calc R . . C104 C 0.9185(4) 0.3006(3) 0.1374(3) 0.0615(16) Uani 1 1 d . . . H10G H 0.9155 0.2599 0.1267 0.092 Uiso 1 1 calc R . . H10H H 0.9625 0.3255 0.1731 0.092 Uiso 1 1 calc R . . H10I H 0.9275 0.3099 0.1064 0.092 Uiso 1 1 calc R . . C105 C 0.7246(3) 0.2084(2) -0.0401(2) 0.0444(13) Uani 1 1 d . . . H10J H 0.7229 0.1860 -0.0176 0.053 Uiso 1 1 calc R . . H10K H 0.6826 0.1849 -0.0779 0.053 Uiso 1 1 calc R . . C106 C 0.8045(4) 0.2168(2) -0.0504(3) 0.0525(14) Uani 1 1 d . . . H10L H 0.8474 0.2375 -0.0128 0.063 Uiso 1 1 calc R . . H10M H 0.8082 0.2410 -0.0710 0.063 Uiso 1 1 calc R . . C107 C 0.8161(4) 0.1593(2) -0.0856(2) 0.0522(14) Uani 1 1 d . . . H10N H 0.7739 0.1391 -0.1235 0.063 Uiso 1 1 calc R . . H10O H 0.8111 0.1348 -0.0654 0.063 Uiso 1 1 calc R . . C108 C 0.8969(4) 0.1673(3) -0.0949(3) 0.073(2) Uani 1 1 d . . . H10P H 0.9029 0.1930 -0.1134 0.110 Uiso 1 1 calc R . . H10Q H 0.9011 0.1296 -0.1198 0.110 Uiso 1 1 calc R . . H10R H 0.9388 0.1845 -0.0577 0.110 Uiso 1 1 calc R . . C109 C 0.7050(3) 0.2995(2) -0.0420(2) 0.0425(12) Uani 1 1 d . . . H10S H 0.6994 0.3374 -0.0178 0.051 Uiso 1 1 calc R . . H10T H 0.7573 0.3069 -0.0485 0.051 Uiso 1 1 calc R . . C110 C 0.6404(4) 0.2721(2) -0.0997(2) 0.0540(15) Uani 1 1 d . . . H11A H 0.6437 0.2331 -0.1233 0.065 Uiso 1 1 calc R . . H11B H 0.5879 0.2672 -0.0933 0.065 Uiso 1 1 calc R . . C111 C 0.6465(4) 0.3074(3) -0.1325(3) 0.0561(15) Uani 1 1 d . . . H11C H 0.6497 0.3477 -0.1072 0.067 Uiso 1 1 calc R . . H11D H 0.6962 0.3084 -0.1430 0.067 Uiso 1 1 calc R . . C112 C 0.5774(4) 0.2839(3) -0.1863(3) 0.0733(19) Uani 1 1 d . . . H11E H 0.5724 0.2434 -0.2107 0.110 Uiso 1 1 calc R . . H11F H 0.5859 0.3066 -0.2074 0.110 Uiso 1 1 calc R . . H11G H 0.5285 0.2862 -0.1759 0.110 Uiso 1 1 calc R . . C113 C 0.6234(3) 0.2458(2) -0.0025(2) 0.0466(13) Uani 1 1 d . J . H11H H 0.5848 0.2214 -0.0416 0.056 Uiso 1 1 calc R . . H11I H 0.6253 0.2217 0.0182 0.056 Uiso 1 1 calc R . . C114 C 0.5929(4) 0.2950(2) 0.0288(3) 0.0591(16) Uani 1 1 d . . . H11J H 0.5994 0.3232 0.0128 0.071 Uiso 1 1 calc R I 1 H11K H 0.6248 0.3152 0.0702 0.071 Uiso 1 1 calc R I 1 C115 C 0.5052(4) 0.2733(3) 0.0230(4) 0.076(2) Uani 1 1 d . J 1 H11L H 0.4742 0.2528 -0.0185 0.091 Uiso 1 1 calc R J 1 H11M H 0.4994 0.2448 0.0386 0.091 Uiso 1 1 calc R J 1 C116 C 0.4700(7) 0.3184(5) 0.0523(5) 0.053(3) Uiso 0.50 1 d P J 1 H11N H 0.4952 0.3355 0.0942 0.080 Uiso 0.50 1 calc PR J 1 H11O H 0.4128 0.3011 0.0429 0.080 Uiso 0.50 1 calc PR J 1 H11P H 0.4787 0.3485 0.0394 0.080 Uiso 0.50 1 calc PR J 1 C117 C 0.1996(3) 0.9453(3) 0.7990(2) 0.0548(15) Uani 1 1 d . . . H11Q H 0.2502 0.9356 0.8004 0.066 Uiso 1 1 calc R . . H11R H 0.2003 0.9668 0.8393 0.066 Uiso 1 1 calc R . . C118 C 0.1317(5) 0.8894(3) 0.7700(3) 0.083(2) Uani 1 1 d . . . H11S H 0.1279 0.8693 0.7288 0.099 Uiso 1 1 calc R . . H11T H 0.0814 0.8989 0.7717 0.099 Uiso 1 1 calc R . . C119 C 0.1406(5) 0.8478(3) 0.7973(3) 0.082(2) Uani 1 1 d . . . H11U H 0.1636 0.8698 0.8398 0.098 Uiso 1 1 calc R . . H11V H 0.0882 0.8204 0.7878 0.098 Uiso 1 1 calc R . . C120 C 0.1957(6) 0.8155(4) 0.7722(4) 0.124(3) Uiso 1 1 d . . . H12A H 0.1692 0.7901 0.7310 0.186 Uiso 1 1 calc R . . H12B H 0.2089 0.7923 0.7920 0.186 Uiso 1 1 calc R . . H12C H 0.2445 0.8434 0.7774 0.186 Uiso 1 1 calc R . . C121 C 0.2110(3) 0.9592(3) 0.7125(2) 0.0474(14) Uani 1 1 d . . . H12D H 0.1719 0.9203 0.6885 0.057 Uiso 1 1 calc R . . H12E H 0.2010 0.9834 0.6927 0.057 Uiso 1 1 calc R . . C122 C 0.2933(3) 0.9533(3) 0.7154(2) 0.0531(15) Uani 1 1 d . . . H12F H 0.3103 0.9391 0.7441 0.064 Uiso 1 1 calc R . . H12G H 0.3312 0.9917 0.7281 0.064 Uiso 1 1 calc R . . C123 C 0.2948(4) 0.9117(3) 0.6573(3) 0.0607(16) Uani 1 1 d . . . H12H H 0.2582 0.8731 0.6454 0.073 Uiso 1 1 calc R . . H12I H 0.2755 0.9251 0.6284 0.073 Uiso 1 1 calc R . . C124 C 0.3769(4) 0.9069(3) 0.6586(3) 0.0681(18) Uani 1 1 d . . . H12J H 0.4119 0.9441 0.6661 0.102 Uiso 1 1 calc R . . H12K H 0.3746 0.8770 0.6213 0.102 Uiso 1 1 calc R . . H12L H 0.3977 0.8965 0.6892 0.102 Uiso 1 1 calc R . . C125 C 0.2602(3) 1.0424(2) 0.8106(2) 0.0462(13) Uani 1 1 d . . . H12M H 0.2490 1.0583 0.8478 0.055 Uiso 1 1 calc R . . H12N H 0.3121 1.0347 0.8183 0.055 Uiso 1 1 calc R . . C126 C 0.2673(4) 1.0878(3) 0.7890(2) 0.0529(14) Uani 1 1 d . . . H12O H 0.2777 1.0721 0.7515 0.063 Uiso 1 1 calc R . . H12P H 0.2163 1.0969 0.7826 0.063 Uiso 1 1 calc R . . C127 C 0.3327(5) 1.1425(3) 0.8305(3) 0.087(2) Uani 1 1 d . . . H12Q H 0.3242 1.1557 0.8687 0.105 Uiso 1 1 calc R . . H12R H 0.3837 1.1331 0.8346 0.105 Uiso 1 1 calc R . . C128 C 0.3409(5) 1.1908(3) 0.8156(3) 0.080(2) Uani 1 1 d . . . H12S H 0.3552 1.1800 0.7799 0.120 Uiso 1 1 calc R . . H12T H 0.3827 1.2248 0.8469 0.120 Uiso 1 1 calc R . . H12U H 0.2904 1.1998 0.8099 0.120 Uiso 1 1 calc R . . C129 C 0.1142(3) 0.9937(3) 0.7578(2) 0.0459(13) Uani 1 1 d . . . H12V H 0.1132 1.0179 0.7371 0.055 Uiso 1 1 calc R . . H12W H 0.0746 0.9554 0.7317 0.055 Uiso 1 1 calc R . . C130 C 0.0892(4) 1.0218(3) 0.8112(2) 0.0582(16) Uani 1 1 d . . . H13A H 0.0982 1.0016 0.8355 0.070 Uiso 1 1 calc R . . H13B H 0.1226 1.0626 0.8342 0.070 Uiso 1 1 calc R . . C131 C 0.0023(4) 1.0197(3) 0.7954(3) 0.0655(18) Uani 1 1 d . . . H13C H -0.0090 1.0444 0.8304 0.079 Uiso 1 1 calc R . . H13D H -0.0082 1.0354 0.7672 0.079 Uiso 1 1 calc R . . C132 C -0.0524(4) 0.9585(4) 0.7698(3) 0.092(3) Uani 1 1 d . . . H13E H -0.0478 0.9356 0.7318 0.138 Uiso 1 1 calc R . . H13F H -0.1074 0.9594 0.7656 0.138 Uiso 1 1 calc R . . H13G H -0.0372 0.9410 0.7953 0.138 Uiso 1 1 calc R . . C133 C 0.2566(4) 0.2653(3) 0.5696(3) 0.0599(17) Uani 1 1 d . . . H13H H 0.2410 0.2822 0.6048 0.072 Uiso 1 1 calc R K 1 H13I H 0.2384 0.2227 0.5545 0.072 Uiso 1 1 calc R K 1 C134 C 0.3460(5) 0.2845(4) 0.5868(4) 0.097(3) Uani 1 1 d . L 1 H13J H 0.3610 0.2709 0.5510 0.117 Uiso 1 1 calc R L 1 H13K H 0.3640 0.3273 0.6051 0.117 Uiso 1 1 calc R L 1 C135 C 0.3920(10) 0.2660(7) 0.6260(7) 0.066(4) Uiso 0.50 1 d P L 1 H13L H 0.3965 0.2278 0.6015 0.079 Uiso 0.50 1 calc PR L 1 H13M H 0.4465 0.2934 0.6436 0.079 Uiso 0.50 1 calc PR L 1 C136 C 0.3694(11) 0.2615(8) 0.6678(8) 0.097(5) Uiso 0.50 1 d P L 1 H13N H 0.3609 0.2979 0.6917 0.146 Uiso 0.50 1 calc PR L 1 H13O H 0.4105 0.2533 0.6914 0.146 Uiso 0.50 1 calc PR L 1 H13P H 0.3196 0.2299 0.6517 0.146 Uiso 0.50 1 calc PR L 1 C137 C 0.2328(4) 0.2553(3) 0.4698(3) 0.0595(16) Uani 1 1 d . . . H13Q H 0.2030 0.2661 0.4417 0.071 Uiso 1 1 calc R L . H13R H 0.2902 0.2730 0.4780 0.071 Uiso 1 1 calc R . . C138 C 0.2155(4) 0.1908(3) 0.4422(3) 0.0707(19) Uani 1 1 d . L . H13S H 0.1584 0.1721 0.4336 0.085 Uiso 1 1 calc R . . H13T H 0.2469 0.1792 0.4688 0.085 Uiso 1 1 calc R . . C139 C 0.2372(5) 0.1718(4) 0.3867(3) 0.091(2) Uani 1 1 d . . . H13U H 0.2026 0.1808 0.3591 0.109 Uiso 1 1 calc R L . H13V H 0.2930 0.1936 0.3951 0.109 Uiso 1 1 calc R . . C140 C 0.2285(5) 0.1107(4) 0.3606(4) 0.105(3) Uani 1 1 d . L . H14A H 0.2670 0.1023 0.3859 0.158 Uiso 1 1 calc R . . H14B H 0.2380 0.0993 0.3232 0.158 Uiso 1 1 calc R . . H14C H 0.1744 0.0891 0.3550 0.158 Uiso 1 1 calc R . . C141 C 0.2359(3) 0.3460(2) 0.5458(3) 0.0587(17) Uani 1 1 d . . . H14D H 0.2944 0.3606 0.5562 0.070 Uiso 1 1 calc R L . H14E H 0.2122 0.3539 0.5136 0.070 Uiso 1 1 calc R . . C142 C 0.2115(5) 0.3789(3) 0.5961(4) 0.089(3) Uani 1 1 d . L . H14F H 0.2298 0.3680 0.6273 0.106 Uiso 1 1 calc R . . H14G H 0.1527 0.3685 0.5847 0.106 Uiso 1 1 calc R . . C143 C 0.2456(4) 0.4432(3) 0.6185(4) 0.080(2) Uani 1 1 d . . . H14H H 0.2275 0.4540 0.5873 0.095 Uiso 1 1 calc R L . H14I H 0.3044 0.4535 0.6301 0.095 Uiso 1 1 calc R . . C144 C 0.2204(6) 0.4776(4) 0.6705(4) 0.125(3) Uiso 1 1 d . L . H14J H 0.1622 0.4674 0.6592 0.188 Uiso 1 1 calc R . . H14K H 0.2428 0.5192 0.6832 0.188 Uiso 1 1 calc R . . H14L H 0.2401 0.4683 0.7021 0.188 Uiso 1 1 calc R . . C145 C 0.1249(3) 0.2570(2) 0.5145(3) 0.0565(16) Uani 1 1 d . . . H14M H 0.1131 0.2156 0.5055 0.068 Uiso 1 1 calc R L . H14N H 0.1130 0.2773 0.5507 0.068 Uiso 1 1 calc R . . C146 C 0.0705(4) 0.2622(3) 0.4672(3) 0.072(2) Uani 1 1 d . L . H14O H 0.0690 0.2330 0.4292 0.087 Uiso 1 1 calc R . . H14P H 0.0896 0.3012 0.4696 0.087 Uiso 1 1 calc R . . C147 C -0.0132(4) 0.2524(3) 0.4740(4) 0.094(3) Uani 1 1 d . . . H14Q H -0.0262 0.2183 0.4815 0.113 Uiso 1 1 calc R L . H14R H -0.0141 0.2865 0.5075 0.113 Uiso 1 1 calc R . . C148 C -0.0713(6) 0.2434(4) 0.4230(4) 0.121(3) Uiso 1 1 d . L . H14S H -0.0622 0.2789 0.4183 0.181 Uiso 1 1 calc R . . H14T H -0.1246 0.2331 0.4263 0.181 Uiso 1 1 calc R . . H14U H -0.0670 0.2119 0.3894 0.181 Uiso 1 1 calc R . . C149 C 0.5165(3) 0.2553(2) 0.3297(2) 0.0487(14) Uani 1 1 d . . . H14V H 0.5222 0.2961 0.3374 0.058 Uiso 1 1 calc R . . H14W H 0.5072 0.2513 0.3637 0.058 Uiso 1 1 calc R . . C150 C 0.5941(3) 0.2428(2) 0.3240(2) 0.0485(14) Uani 1 1 d . . . H15A H 0.5887 0.2018 0.3146 0.058 Uiso 1 1 calc R . . H15B H 0.6066 0.2498 0.2922 0.058 Uiso 1 1 calc R . . C151 C 0.6604(3) 0.2815(2) 0.3799(3) 0.0520(14) Uani 1 1 d . . . H15C H 0.6456 0.2763 0.4118 0.062 Uiso 1 1 calc R . . H15D H 0.6672 0.3224 0.3878 0.062 Uiso 1 1 calc R . . C152 C 0.7385(3) 0.2686(3) 0.3782(3) 0.076(2) Uani 1 1 d . . . H15E H 0.7332 0.2290 0.3730 0.115 Uiso 1 1 calc R . . H15F H 0.7803 0.2959 0.4145 0.115 Uiso 1 1 calc R . . H15G H 0.7528 0.2726 0.3459 0.115 Uiso 1 1 calc R . . C153 C 0.4523(3) 0.2224(2) 0.2241(2) 0.0431(12) Uani 1 1 d . . . H15H H 0.4019 0.1997 0.1921 0.052 Uiso 1 1 calc R . . H15I H 0.4945 0.2058 0.2126 0.052 Uiso 1 1 calc R . . C154 C 0.4729(4) 0.2844(3) 0.2330(3) 0.072(2) Uani 1 1 d . . . H15J H 0.4432 0.3051 0.2574 0.087 Uiso 1 1 calc R . . H15K H 0.5303 0.3034 0.2542 0.087 Uiso 1 1 calc R . . C155 C 0.4552(5) 0.2898(3) 0.1806(3) 0.085(2) Uani 1 1 d . . . H15L H 0.4732 0.2618 0.1520 0.102 Uiso 1 1 calc R . . H15M H 0.4836 0.3293 0.1880 0.102 Uiso 1 1 calc R . . C156 C 0.3694(5) 0.2787(3) 0.1580(4) 0.098(3) Uani 1 1 d . . . H15N H 0.3458 0.2395 0.1262 0.147 Uiso 1 1 calc R . . H15O H 0.3593 0.3069 0.1439 0.147 Uiso 1 1 calc R . . H15P H 0.3455 0.2823 0.1887 0.147 Uiso 1 1 calc R . . C157 C 0.3731(3) 0.2353(2) 0.2928(2) 0.0473(14) Uani 1 1 d . . . H15Q H 0.3742 0.2362 0.3306 0.057 Uiso 1 1 calc R . . H15R H 0.3805 0.2754 0.2976 0.057 Uiso 1 1 calc R . . C158 C 0.2916(3) 0.1982(2) 0.2501(2) 0.0465(13) Uani 1 1 d . . . H15S H 0.2788 0.1599 0.2500 0.056 Uiso 1 1 calc R . . H15T H 0.2915 0.1922 0.2108 0.056 Uiso 1 1 calc R . . C159 C 0.2293(3) 0.2277(2) 0.2665(2) 0.0473(13) Uani 1 1 d . . . H15U H 0.2352 0.2386 0.3077 0.057 Uiso 1 1 calc R . . H15V H 0.2390 0.2638 0.2620 0.057 Uiso 1 1 calc R . . C160 C 0.1457(3) 0.1904(3) 0.2308(3) 0.0681(19) Uani 1 1 d . . . H16A H 0.1381 0.1819 0.1903 0.102 Uiso 1 1 calc R . . H16B H 0.1083 0.2107 0.2447 0.102 Uiso 1 1 calc R . . H16C H 0.1361 0.1541 0.2341 0.102 Uiso 1 1 calc R . . C161 C 0.4320(3) 0.1537(2) 0.2637(2) 0.0365(11) Uani 1 1 d . . . H16D H 0.4757 0.1420 0.2495 0.044 Uiso 1 1 calc R . . H16E H 0.3816 0.1303 0.2318 0.044 Uiso 1 1 calc R . . C162 C 0.4297(3) 0.1388(2) 0.3129(2) 0.0478(13) Uani 1 1 d . . . H16F H 0.4828 0.1566 0.3426 0.057 Uiso 1 1 calc R . . H16G H 0.3910 0.1546 0.3310 0.057 Uiso 1 1 calc R . . C163 C 0.4060(4) 0.0742(3) 0.2913(2) 0.0520(14) Uani 1 1 d . . . H16H H 0.4404 0.0583 0.2686 0.062 Uiso 1 1 calc R . . H16I H 0.3505 0.0574 0.2651 0.062 Uiso 1 1 calc R . . C164 C 0.4119(4) 0.0556(3) 0.3391(3) 0.074(2) Uani 1 1 d . . . H16J H 0.4680 0.0652 0.3607 0.111 Uiso 1 1 calc R . . H16K H 0.3870 0.0137 0.3223 0.111 Uiso 1 1 calc R . . H16L H 0.3846 0.0758 0.3654 0.111 Uiso 1 1 calc R . . C165 C 0.2490(3) 0.5331(3) 0.2342(2) 0.0499(14) Uani 1 1 d . . . H16M H 0.2347 0.5683 0.2362 0.060 Uiso 1 1 calc R . . H16N H 0.2248 0.5028 0.1938 0.060 Uiso 1 1 calc R . . C166 C 0.3385(4) 0.5467(3) 0.2493(3) 0.0688(18) Uani 1 1 d . . . H16O H 0.3626 0.5696 0.2917 0.083 Uiso 1 1 calc R . . H16P H 0.3523 0.5099 0.2379 0.083 Uiso 1 1 calc R . . C167 C 0.3739(5) 0.5798(4) 0.2204(4) 0.105(3) Uiso 1 1 d . . . H16Q H 0.3501 0.5564 0.1781 0.127 Uiso 1 1 calc R . . H16R H 0.3586 0.6160 0.2311 0.127 Uiso 1 1 calc R . . C168 C 0.4622(6) 0.5951(4) 0.2350(6) 0.054(3) Uani 0.50 1 d P . . H16S H 0.4866 0.6174 0.2769 0.081 Uiso 0.50 1 calc PR . . H16T H 0.4801 0.6184 0.2162 0.081 Uiso 0.50 1 calc PR . . H16U H 0.4779 0.5596 0.2214 0.081 Uiso 0.50 1 calc PR . . C169 C 0.2291(4) 0.4571(2) 0.2684(3) 0.0550(15) Uani 1 1 d . . . H16V H 0.2874 0.4639 0.2803 0.066 Uiso 1 1 calc R . . H16W H 0.2087 0.4473 0.2963 0.066 Uiso 1 1 calc R . . C170 C 0.1923(5) 0.4052(3) 0.2090(3) 0.086(2) Uani 1 1 d . . . H17A H 0.1350 0.4014 0.1951 0.103 Uiso 1 1 calc R . . H17B H 0.2174 0.4133 0.1820 0.103 Uiso 1 1 calc R . . C171 C 0.1994(6) 0.3507(3) 0.2063(3) 0.118(4) Uani 1 1 d . . . H17C H 0.1809 0.3455 0.2371 0.141 Uiso 1 1 calc R . . H17D H 0.2566 0.3533 0.2155 0.141 Uiso 1 1 calc R . . C172 C 0.1570(6) 0.2990(4) 0.1523(4) 0.112(3) Uiso 1 1 d . . . H17E H 0.0996 0.2923 0.1451 0.168 Uiso 1 1 calc R . . H17F H 0.1713 0.2657 0.1548 0.168 Uiso 1 1 calc R . . H17G H 0.1716 0.3042 0.1207 0.168 Uiso 1 1 calc R . . C173 C 0.1240(3) 0.5036(2) 0.2510(2) 0.0459(13) Uani 1 1 d . . . H17H H 0.1158 0.5399 0.2513 0.055 Uiso 1 1 calc R . . H17I H 0.1030 0.4735 0.2103 0.055 Uiso 1 1 calc R . . C174 C 0.0756(3) 0.4861(3) 0.2842(2) 0.0565(15) Uani 1 1 d . . . H17J H 0.0903 0.5183 0.3235 0.068 Uiso 1 1 calc R . . H17K H 0.0874 0.4523 0.2880 0.068 Uiso 1 1 calc R . . C175 C -0.0122(3) 0.4709(2) 0.2542(2) 0.0533(15) Uani 1 1 d . . . H17L H -0.0224 0.5036 0.2472 0.064 Uiso 1 1 calc R . . H17M H -0.0269 0.4369 0.2162 0.064 Uiso 1 1 calc R . . C176 C -0.0649(4) 0.4575(3) 0.2870(3) 0.0733(19) Uani 1 1 d . . . H17N H -0.0527 0.4270 0.2966 0.110 Uiso 1 1 calc R . . H17O H -0.1206 0.4444 0.2632 0.110 Uiso 1 1 calc R . . H17P H -0.0557 0.4924 0.3226 0.110 Uiso 1 1 calc R . . C177 C 0.2475(3) 0.5574(2) 0.3348(2) 0.0506(14) Uani 1 1 d . . . H17Q H 0.3036 0.5587 0.3491 0.061 Uiso 1 1 calc R . . H17R H 0.2181 0.5445 0.3574 0.061 Uiso 1 1 calc R . . C178 C 0.2449(5) 0.6181(3) 0.3460(3) 0.082(2) Uani 1 1 d . . . H17S H 0.1901 0.6164 0.3275 0.098 Uiso 1 1 calc R . . H17T H 0.2805 0.6335 0.3282 0.098 Uiso 1 1 calc R . . C179 C 0.2701(4) 0.6589(3) 0.4102(3) 0.079(2) Uani 1 1 d . . . H17U H 0.3165 0.6514 0.4304 0.095 Uiso 1 1 calc R . . H17V H 0.2874 0.6992 0.4158 0.095 Uiso 1 1 calc R . . C180 C 0.2085(5) 0.6536(3) 0.4367(3) 0.092(3) Uani 1 1 d . . . H18A H 0.1618 0.6602 0.4166 0.138 Uiso 1 1 calc R . . H18B H 0.2282 0.6822 0.4774 0.138 Uiso 1 1 calc R . . H18C H 0.1936 0.6146 0.4340 0.138 Uiso 1 1 calc R . . C181 C 0.1606(3) 0.7556(2) 0.2575(2) 0.0441(13) Uani 1 1 d . . . H18D H 0.1364 0.7131 0.2352 0.053 Uiso 1 1 calc R . . H18E H 0.1825 0.7694 0.2324 0.053 Uiso 1 1 calc R . . C182 C 0.2289(3) 0.7675(2) 0.3088(2) 0.0495(14) Uani 1 1 d . . . H18F H 0.2094 0.7494 0.3318 0.059 Uiso 1 1 calc R . . H18G H 0.2509 0.8098 0.3337 0.059 Uiso 1 1 calc R . . C183 C 0.2935(4) 0.7437(3) 0.2891(3) 0.0570(15) Uani 1 1 d . . . H18H H 0.3122 0.7618 0.2657 0.068 Uiso 1 1 calc R . . H18I H 0.2708 0.7015 0.2640 0.068 Uiso 1 1 calc R . . C184 C 0.3641(4) 0.7546(3) 0.3390(3) 0.0716(19) Uani 1 1 d . . . H18J H 0.3867 0.7963 0.3641 0.107 Uiso 1 1 calc R . . H18K H 0.4046 0.7393 0.3239 0.107 Uiso 1 1 calc R . . H18L H 0.3465 0.7352 0.3612 0.107 Uiso 1 1 calc R . . C185 C 0.0619(3) 0.7660(2) 0.3121(2) 0.0450(13) Uani 1 1 d . . . H18M H 0.1048 0.7826 0.3494 0.054 Uiso 1 1 calc R . . H18N H 0.0192 0.7841 0.3192 0.054 Uiso 1 1 calc R . . C186 C 0.0286(4) 0.7015(2) 0.2925(2) 0.0512(14) Uani 1 1 d . . . H18O H -0.0182 0.6848 0.2574 0.061 Uiso 1 1 calc R . . H18P H 0.0693 0.6822 0.2826 0.061 Uiso 1 1 calc R . . C187 C 0.0045(4) 0.6908(2) 0.3393(3) 0.071(2) Uani 1 1 d . . . H18Q H -0.0376 0.7091 0.3478 0.086 Uiso 1 1 calc R . . H18R H 0.0508 0.7097 0.3748 0.086 Uiso 1 1 calc R . . C188 C -0.0259(5) 0.6273(3) 0.3238(3) 0.080(2) Uani 1 1 d . . . H18S H -0.0746 0.6090 0.2907 0.120 Uiso 1 1 calc R . . H18T H -0.0372 0.6233 0.3568 0.120 Uiso 1 1 calc R . . H18U H 0.0146 0.6085 0.3138 0.120 Uiso 1 1 calc R . . C189 C 0.1268(3) 0.8483(2) 0.3000(2) 0.0447(13) Uani 1 1 d . . . H18V H 0.0838 0.8643 0.3107 0.054 Uiso 1 1 calc R . . H18W H 0.1703 0.8608 0.3361 0.054 Uiso 1 1 calc R . . C190 C 0.1579(4) 0.8738(2) 0.2636(3) 0.0649(18) Uani 1 1 d . . . H19A H 0.2043 0.8610 0.2560 0.078 Uiso 1 1 calc R . . H19B H 0.1161 0.8587 0.2260 0.078 Uiso 1 1 calc R . . C191 C 0.1817(4) 0.9381(2) 0.2913(3) 0.0552(15) Uani 1 1 d . . . H19C H 0.2248 0.9535 0.3282 0.066 Uiso 1 1 calc R . . H19D H 0.1358 0.9512 0.2999 0.066 Uiso 1 1 calc R . . C192 C 0.2104(4) 0.9622(3) 0.2526(3) 0.0724(19) Uani 1 1 d . . . H19E H 0.2511 0.9452 0.2398 0.109 Uiso 1 1 calc R . . H19F H 0.2331 1.0044 0.2743 0.109 Uiso 1 1 calc R . . H19G H 0.1654 0.9525 0.2189 0.109 Uiso 1 1 calc R . . C193 C 0.0316(3) 0.7608(2) 0.2132(2) 0.0489(14) Uani 1 1 d . . . H19H H 0.0565 0.7711 0.1872 0.059 Uiso 1 1 calc R . . H19I H 0.0122 0.7180 0.1958 0.059 Uiso 1 1 calc R . . C194 C -0.0388(4) 0.7836(3) 0.2155(3) 0.0621(17) Uani 1 1 d . . . H19J H -0.0248 0.8196 0.2518 0.075 Uiso 1 1 calc R . . H19K H -0.0836 0.7547 0.2146 0.075 Uiso 1 1 calc R . . C195 C -0.0632(6) 0.7959(4) 0.1637(4) 0.119(3) Uiso 1 1 d . . . H19L H -0.0194 0.8268 0.1663 0.143 Uiso 1 1 calc R . . H19M H -0.0727 0.7606 0.1277 0.143 Uiso 1 1 calc R . . C196 C -0.1371(6) 0.8145(4) 0.1618(4) 0.125(3) Uiso 1 1 d . . . H19N H -0.1818 0.7824 0.1548 0.187 Uiso 1 1 calc R . . H19O H -0.1487 0.8257 0.1305 0.187 Uiso 1 1 calc R . . H19P H -0.1291 0.8476 0.1986 0.187 Uiso 1 1 calc R . . C201 C 0.7690(3) 0.1517(2) 0.5319(2) 0.0439(13) Uani 1 1 d . . . C202 C 0.7965(3) 0.1853(3) 0.5039(3) 0.0568(15) Uani 1 1 d . . . H20C H 0.8331 0.2230 0.5332 0.085 Uiso 1 1 calc R . . H20D H 0.7509 0.1908 0.4814 0.085 Uiso 1 1 calc R . . H20E H 0.8242 0.1647 0.4782 0.085 Uiso 1 1 calc R . . C203 C 0.2301(4) 0.1122(3) 0.9666(2) 0.0511(14) Uani 1 1 d . . . C204 C 0.2752(4) 0.1728(3) 0.9899(3) 0.0697(18) Uani 1 1 d . . . H20F H 0.3261 0.1809 1.0182 0.105 Uiso 1 1 calc R . . H20G H 0.2448 0.1974 1.0087 0.105 Uiso 1 1 calc R . . H20H H 0.2851 0.1810 0.9585 0.105 Uiso 1 1 calc R . . C205 C 0.5600(4) 0.2197(3) 0.4859(3) 0.0558(15) Uani 1 1 d . . . C206 C 0.5009(4) 0.2365(3) 0.5136(3) 0.0645(17) Uani 1 1 d . . . H20I H 0.5102 0.2318 0.5491 0.097 Uiso 1 1 calc R . . H20J H 0.4475 0.2120 0.4874 0.097 Uiso 1 1 calc R . . H20K H 0.5051 0.2771 0.5232 0.097 Uiso 1 1 calc R . . C207 C 0.6921(4) 0.3611(3) 0.2889(3) 0.0572(15) Uani 1 1 d . . . C208 C 0.6974(5) 0.3227(3) 0.2338(3) 0.108(3) Uani 1 1 d . . . H20L H 0.7292 0.2979 0.2395 0.163 Uiso 1 1 calc R . . H20M H 0.7226 0.3457 0.2171 0.163 Uiso 1 1 calc R . . H20N H 0.6438 0.2986 0.2076 0.163 Uiso 1 1 calc R . . C209 C 0.6122(6) 0.1125(4) 0.7796(3) 0.076(2) Uani 1 1 d . . . C210 C 0.5404(6) 0.0731(3) 0.7757(3) 0.100(3) Uani 1 1 d . . . H21C H 0.5119 0.0952 0.7995 0.150 Uiso 1 1 calc R . . H21D H 0.5548 0.0456 0.7895 0.150 Uiso 1 1 calc R . . H21E H 0.5061 0.0518 0.7354 0.150 Uiso 1 1 calc R . . C211 C 0.2315(7) 0.3214(5) 0.7343(5) 0.055(3) Uiso 0.50 1 d P . . C212 C 0.2373(6) 0.2745(4) 0.7478(4) 0.113(3) Uiso 1 1 d . . . H21F H 0.2935 0.2774 0.7620 0.170 Uiso 1 1 calc R . . H21G H 0.2102 0.2377 0.7130 0.170 Uiso 1 1 calc R . . H21H H 0.2122 0.2763 0.7776 0.170 Uiso 1 1 calc R . . C213 C 0.5329(8) 0.5583(6) -0.2006(6) 0.069(4) Uiso 0.50 1 d P B 1 C214 C 0.4489(6) 0.5371(5) -0.2413(5) 0.046(3) Uiso 0.50 1 d P B 1 C215 C 0.1441(19) 0.2741(15) 1.0105(14) 0.101(9) Uiso 0.30 1 d P D 1 C216 C 0.1361(19) 0.2256(14) 0.9863(14) 0.061(8) Uiso 0.20 1 d P D 1 C217 C 0.2646(9) 0.5582(7) -0.1658(7) 0.079(4) Uiso 0.50 1 d P F 1 C218 C 0.2544(11) 0.5423(8) -0.1141(8) 0.047(4) Uiso 0.30 1 d P H 2 C219 C 0.2083(6) 0.5218(4) -0.1627(4) 0.039(2) Uiso 0.50 1 d P H 2 C69 C 0.5954(4) 0.6178(4) 0.0555(4) 0.120(6) Uiso 0.550(5) 1 d PG A 1 C65 C 0.5358(3) 0.5812(4) 0.0620(4) 0.064(4) Uiso 0.550(5) 1 d PGD A 1 C66 C 0.5554(4) 0.5501(3) 0.0920(4) 0.059(3) Uiso 0.550(5) 1 d PGD A 1 C72 C 0.6348(4) 0.5556(3) 0.1156(4) 0.072(3) Uiso 0.550(5) 1 d PG A 1 C71 C 0.6944(3) 0.5921(3) 0.1092(3) 0.084(5) Uiso 0.550(5) 1 d PG A 1 C70 C 0.6748(4) 0.6232(3) 0.0791(3) 0.078(4) Uiso 0.550(5) 1 d PG A 1 C73 C 0.7344(5) 0.6598(4) 0.0726(5) 0.150 Uiso 0.550(5) 1 d PG A 1 C74 C 0.8138(4) 0.6652(4) 0.0962(5) 0.126(7) Uiso 0.550(5) 1 d PG A 1 C75 C 0.8335(3) 0.6341(4) 0.1263(4) 0.090(4) Uiso 0.550(5) 1 d PG A 1 C76 C 0.7738(3) 0.5976(4) 0.1327(4) 0.079(4) Uiso 0.550(5) 1 d PG A 1 O52 O 0.2995(4) 0.5690(3) -0.0027(3) 0.063(2) Uiso 0.550(5) 1 d P A 1 C62 C 0.3114(6) 0.5371(4) 0.0202(4) 0.042(2) Uiso 0.550(5) 1 d P A 1 C63 C 0.3943(8) 0.5383(5) 0.0424(5) 0.052(3) Uiso 0.550(5) 1 d PD A 1 C64 C 0.4527(6) 0.5765(5) 0.0393(5) 0.072(4) Uiso 0.550(5) 1 d PD A 1 C67 C 0.4949(7) 0.5058(5) 0.0917(6) 0.070(3) Uiso 0.550(5) 1 d PD A 1 C68 C 0.4157(8) 0.5022(6) 0.0660(6) 0.068(4) Uiso 0.550(5) 1 d PD A 1 C69' C 0.5440(6) 0.5925(6) 0.0553(6) 0.125(9) Uiso 0.450(5) 1 d PG A 2 C65' C 0.5038(6) 0.5538(6) 0.0712(6) 0.099(6) Uiso 0.450(5) 1 d PGD A 2 C66' C 0.5460(7) 0.5298(6) 0.1014(6) 0.090(6) Uiso 0.450(5) 1 d PGD A 2 C72' C 0.6284(7) 0.5446(6) 0.1156(6) 0.150 Uiso 0.450(5) 1 d PG A 2 C71' C 0.6687(6) 0.5833(4) 0.0997(4) 0.099(7) Uiso 0.450(5) 1 d PG A 2 C70' C 0.6264(6) 0.6073(4) 0.0696(4) 0.141(9) Uiso 0.450(5) 1 d PG A 2 C73' C 0.6666(8) 0.6460(6) 0.0537(7) 0.159(10) Uiso 0.450(5) 1 d PG A 2 C74' C 0.7491(8) 0.6608(6) 0.0679(7) 0.119(7) Uiso 0.450(5) 1 d PG A 2 C75' C 0.7913(6) 0.6368(6) 0.0980(7) 0.120(7) Uiso 0.450(5) 1 d PG A 2 C76' C 0.7511(6) 0.5981(6) 0.1140(6) 0.150 Uiso 0.450(5) 1 d PG A 2 O52' O 0.2706(7) 0.4749(5) 0.0993(5) 0.087(4) Uiso 0.450(5) 1 d P A 2 C62' C 0.2952(9) 0.4933(6) 0.0670(6) 0.063(4) Uiso 0.450(5) 1 d P A 2 C63' C 0.3826(12) 0.4996(7) 0.0716(7) 0.084(6) Uiso 0.450(5) 1 d PD A 2 C64' C 0.4176(9) 0.5402(6) 0.0565(7) 0.067(5) Uiso 0.450(5) 1 d PD A 2 C67' C 0.5063(11) 0.4813(8) 0.1085(9) 0.100(6) Uiso 0.450(5) 1 d PD A 2 C68' C 0.4226(11) 0.4719(9) 0.0985(9) 0.112(7) Uiso 0.450(5) 1 d PD A 2 C313 C 0.3976(11) 0.5642(8) -0.2119(8) 0.104(6) Uiso 0.50 1 d P C 2 C316 C 0.4568(17) 0.2576(12) -0.0349(13) 0.092(8) Uiso 0.30 1 d P M 2 C336 C 0.4383(17) 0.2599(12) 0.6436(12) 0.084(7) Uiso 0.30 1 d P N 2 C335 C 0.361(2) 0.2478(15) 0.6284(17) 0.103(11) Uiso 0.30 1 d P N 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 Mo1 0.02797(19) 0.02286(18) 0.01853(19) 0.00608(15) 0.00506(15) 0.00761(15) Mo2 0.02803(19) 0.02553(19) 0.01909(19) 0.01054(16) 0.00463(15) 0.00688(15) Mo3 0.02686(19) 0.0288(2) 0.01477(18) 0.00816(16) 0.00508(15) 0.00877(15) Mo4 0.0322(2) 0.02021(18) 0.0228(2) 0.00900(16) 0.00821(16) 0.00452(15) Mo5 0.0309(2) 0.02435(19) 0.02193(19) 0.01227(16) 0.01032(16) 0.00798(15) Mo6 0.0370(2) 0.02286(19) 0.01916(19) 0.00834(16) 0.00582(16) 0.00737(16) Mo7 0.0361(2) 0.02181(19) 0.02053(19) 0.00996(16) 0.00757(16) 0.00877(16) Mo8 0.0369(2) 0.0274(2) 0.02007(19) 0.01370(16) 0.00585(16) 0.01227(16) Mo9 0.0380(2) 0.0269(2) 0.01636(19) 0.00953(16) 0.00459(16) 0.01012(17) Mo10 0.0432(2) 0.0259(2) 0.01602(19) 0.00684(16) 0.00695(17) 0.00520(17) Mo11 0.0506(3) 0.0227(2) 0.0209(2) 0.00632(17) 0.01213(18) 0.00370(18) Mo12 0.0639(3) 0.0262(2) 0.0202(2) 0.01062(17) 0.0125(2) 0.00614(19) Mn1 0.0176(4) 0.0222(4) 0.0148(4) 0.0072(4) 0.0042(3) 0.0056(3) Mn2 0.0223(4) 0.0199(4) 0.0187(4) 0.0091(4) 0.0076(4) 0.0062(3) Mn3 0.0274(5) 0.0215(4) 0.0165(4) 0.0099(4) 0.0059(4) 0.0094(4) Mn4 0.0343(5) 0.0221(5) 0.0155(4) 0.0068(4) 0.0068(4) 0.0032(4) O1 0.0253(15) 0.0278(15) 0.0185(15) 0.0096(13) 0.0020(12) 0.0085(12) O2 0.0435(19) 0.0337(18) 0.0268(17) 0.0149(15) 0.0106(15) 0.0030(15) O3 0.0387(18) 0.0349(18) 0.0255(17) 0.0128(14) 0.0037(14) 0.0149(15) O4 0.0200(14) 0.0240(15) 0.0192(15) 0.0083(12) 0.0049(12) 0.0061(12) O5 0.0280(16) 0.0243(15) 0.0230(16) 0.0101(13) 0.0062(13) 0.0056(12) O6 0.0188(14) 0.0264(15) 0.0192(15) 0.0084(12) 0.0043(12) 0.0056(12) O7 0.0395(18) 0.0368(18) 0.0316(18) 0.0154(15) 0.0131(15) 0.0207(15) O8 0.0395(19) 0.0294(17) 0.0276(18) 0.0064(14) 0.0038(15) 0.0038(14) O9 0.0264(15) 0.0299(16) 0.0198(15) 0.0094(13) 0.0091(12) 0.0105(13) O10 0.0426(19) 0.0433(19) 0.0288(18) 0.0195(16) 0.0168(15) 0.0175(15) O11 0.0385(18) 0.0379(18) 0.0216(17) 0.0078(15) 0.0003(14) 0.0096(15) O12 0.0198(14) 0.0243(15) 0.0168(14) 0.0076(12) 0.0040(11) 0.0046(11) O13 0.0419(19) 0.0286(17) 0.0351(18) 0.0168(15) 0.0126(15) 0.0124(14) O14 0.0421(19) 0.0393(18) 0.0277(17) 0.0148(15) 0.0182(15) 0.0105(15) O15 0.0324(16) 0.0253(15) 0.0192(15) 0.0105(13) 0.0068(13) 0.0079(13) O16 0.0258(15) 0.0250(15) 0.0230(15) 0.0109(13) 0.0093(12) 0.0089(12) O17 0.080(3) 0.0350(19) 0.0277(18) 0.0152(16) 0.0267(18) 0.0256(18) O18 0.0357(17) 0.0219(15) 0.0228(16) 0.0081(13) 0.0103(13) 0.0093(13) O19 0.0242(15) 0.0243(15) 0.0225(15) 0.0097(13) 0.0099(12) 0.0087(12) O20 0.051(2) 0.0272(17) 0.0305(18) 0.0137(15) 0.0144(16) 0.0137(15) O21 0.0306(16) 0.0266(16) 0.0264(16) 0.0133(13) 0.0114(13) 0.0060(13) O22 0.0359(18) 0.0333(18) 0.0317(18) 0.0141(15) 0.0060(15) 0.0005(14) O23 0.0253(15) 0.0234(15) 0.0241(16) 0.0110(13) 0.0089(12) 0.0085(12) O24 0.046(2) 0.0325(18) 0.041(2) 0.0172(16) -0.0063(16) 0.0015(15) O25 0.0412(19) 0.0346(18) 0.0288(18) 0.0125(15) -0.0002(15) 0.0083(15) O26 0.056(2) 0.0374(18) 0.0229(17) 0.0148(15) 0.0152(15) 0.0159(16) O27 0.0365(17) 0.0308(16) 0.0200(16) 0.0120(14) 0.0030(13) 0.0100(14) O28 0.0410(19) 0.0339(18) 0.0338(18) 0.0177(15) 0.0051(15) 0.0164(15) O29 0.050(2) 0.0412(19) 0.0269(18) 0.0203(16) 0.0118(15) 0.0111(16) O30 0.0362(17) 0.0254(15) 0.0233(16) 0.0130(13) 0.0090(13) 0.0096(13) O31 0.0281(15) 0.0242(15) 0.0209(15) 0.0115(13) 0.0063(12) 0.0090(12) O32 0.054(2) 0.0305(17) 0.0277(17) 0.0141(15) 0.0165(15) 0.0191(15) O33 0.0441(19) 0.0324(18) 0.0285(18) 0.0126(15) 0.0065(15) 0.0010(15) O34 0.0293(16) 0.0287(16) 0.0220(15) 0.0139(13) 0.0087(13) 0.0115(13) O35 0.0385(17) 0.0241(15) 0.0205(15) 0.0104(13) 0.0091(13) 0.0110(13) O36 0.0304(16) 0.0251(15) 0.0198(15) 0.0104(13) 0.0064(13) 0.0088(12) O37 0.092(3) 0.035(2) 0.035(2) 0.0172(17) 0.014(2) 0.017(2) O38 0.082(3) 0.036(2) 0.0282(19) 0.0121(16) 0.0237(19) 0.0024(19) O39 0.057(2) 0.0320(17) 0.0197(16) 0.0116(14) 0.0064(15) 0.0120(16) O40 0.0369(17) 0.0278(16) 0.0192(15) 0.0088(13) 0.0080(13) 0.0030(13) O41 0.0343(17) 0.0308(17) 0.0226(16) 0.0094(14) 0.0086(14) 0.0051(14) O42 0.052(2) 0.0341(18) 0.0231(17) 0.0054(15) 0.0005(15) 0.0071(16) O43 0.059(2) 0.0380(19) 0.0308(19) 0.0152(16) 0.0199(17) 0.0074(17) O44 0.0412(18) 0.0288(16) 0.0196(16) 0.0096(13) 0.0088(14) 0.0064(14) O45 0.0395(18) 0.0271(16) 0.0210(16) 0.0074(13) 0.0083(14) 0.0056(14) O46 0.079(3) 0.0355(19) 0.035(2) 0.0161(17) 0.0209(19) 0.0205(19) O47 0.058(2) 0.0356(19) 0.0282(19) 0.0040(16) 0.0137(17) -0.0047(17) O48 0.055(2) 0.0261(17) 0.0229(17) 0.0076(14) 0.0147(15) 0.0001(15) O49 0.0260(17) 0.042(2) 0.061(2) 0.0291(18) 0.0102(16) 0.0084(15) O50 0.0398(19) 0.054(2) 0.0327(19) 0.0248(17) 0.0171(15) 0.0241(17) O51 0.047(2) 0.036(2) 0.069(3) 0.0283(19) 0.0242(19) 0.0171(17) N1 0.0197(18) 0.030(2) 0.031(2) 0.0122(17) 0.0059(16) 0.0069(15) N2 0.0285(19) 0.038(2) 0.028(2) 0.0186(18) 0.0136(16) 0.0154(17) N3 0.032(2) 0.030(2) 0.037(2) 0.0176(18) 0.0153(17) 0.0144(16) N4 0.035(2) 0.055(3) 0.034(2) 0.008(2) 0.0101(19) 0.013(2) N5 0.046(2) 0.029(2) 0.034(2) 0.0120(19) 0.0070(19) 0.0013(18) N6 0.047(3) 0.060(3) 0.027(2) 0.023(2) 0.0024(19) 0.022(2) N7 0.053(3) 0.059(3) 0.075(3) 0.050(3) 0.042(3) 0.029(2) N8 0.041(2) 0.034(2) 0.034(2) 0.0045(19) 0.0146(19) 0.0135(19) N10 0.056(3) 0.031(2) 0.028(2) 0.0056(18) 0.016(2) 0.0098(19) N9 0.056(3) 0.048(3) 0.027(2) 0.020(2) 0.005(2) 0.019(2) N11 0.045(3) 0.051(3) 0.055(3) 0.017(3) 0.011(2) 0.011(2) N12 0.055(3) 0.075(4) 0.047(3) 0.026(3) 0.016(3) 0.025(3) N13 0.083(5) 0.069(4) 0.091(5) 0.010(4) 0.037(4) 0.021(3) N14 0.055(3) 0.067(3) 0.048(3) 0.024(3) 0.012(3) 0.017(3) N15 0.090(6) 0.110(6) 0.080(5) 0.024(5) -0.003(4) 0.041(5) C1 0.019(2) 0.032(2) 0.026(2) 0.011(2) 0.0054(18) 0.0087(18) C2 0.019(2) 0.032(2) 0.022(2) 0.0117(19) 0.0051(17) 0.0044(17) C3 0.021(2) 0.033(2) 0.020(2) 0.0079(19) 0.0008(17) 0.0055(18) C4 0.018(2) 0.032(2) 0.026(2) 0.0128(19) 0.0071(17) 0.0071(17) C5 0.025(2) 0.038(3) 0.022(2) 0.013(2) 0.0032(18) 0.006(2) C6 0.023(2) 0.037(3) 0.026(2) 0.011(2) 0.0043(19) 0.0024(19) C7 0.024(2) 0.041(3) 0.032(3) 0.018(2) 0.0075(19) 0.006(2) C8 0.023(2) 0.042(3) 0.025(2) 0.014(2) 0.0071(19) 0.007(2) C9 0.025(2) 0.043(3) 0.026(2) 0.011(2) 0.0072(19) 0.005(2) C10 0.031(3) 0.043(3) 0.049(3) 0.022(3) 0.015(2) 0.002(2) C11 0.031(3) 0.045(3) 0.039(3) 0.021(2) 0.010(2) 0.009(2) C12 0.030(3) 0.053(3) 0.037(3) 0.022(3) 0.013(2) 0.013(2) C13 0.029(2) 0.052(3) 0.027(3) 0.014(2) 0.011(2) 0.014(2) C14 0.027(2) 0.044(3) 0.021(2) 0.001(2) 0.0077(19) 0.008(2) C15 0.027(2) 0.043(3) 0.032(3) 0.012(2) 0.014(2) 0.004(2) C16 0.037(3) 0.065(4) 0.052(3) 0.032(3) 0.019(3) 0.025(3) C17 0.041(3) 0.064(4) 0.040(3) 0.016(3) 0.012(2) 0.030(3) C18 0.028(3) 0.058(3) 0.031(3) -0.001(3) 0.006(2) 0.015(2) C19 0.025(2) 0.044(3) 0.032(3) -0.001(2) 0.012(2) 0.006(2) C20 0.023(2) 0.031(2) 0.036(3) 0.017(2) 0.0100(19) 0.0099(18) C21 0.029(2) 0.026(2) 0.030(2) 0.014(2) 0.0133(19) 0.0124(18) C22 0.025(2) 0.030(2) 0.030(2) 0.015(2) 0.0137(19) 0.0118(18) C23 0.029(2) 0.036(2) 0.031(2) 0.019(2) 0.016(2) 0.016(2) C24 0.031(2) 0.031(2) 0.033(3) 0.017(2) 0.014(2) 0.0116(19) C25 0.028(2) 0.030(2) 0.035(3) 0.017(2) 0.010(2) 0.0093(19) C26 0.024(2) 0.039(3) 0.035(3) 0.019(2) 0.008(2) 0.010(2) C27 0.026(2) 0.036(3) 0.035(3) 0.017(2) 0.011(2) 0.010(2) C28 0.027(2) 0.031(2) 0.037(3) 0.016(2) 0.010(2) 0.0086(19) C29 0.031(3) 0.045(3) 0.037(3) 0.016(2) 0.004(2) 0.013(2) C30 0.037(3) 0.043(3) 0.028(3) 0.017(2) 0.010(2) 0.016(2) C31 0.028(3) 0.055(3) 0.039(3) 0.020(3) 0.011(2) 0.016(2) C32 0.031(3) 0.049(3) 0.042(3) 0.020(3) 0.012(2) 0.015(2) C33 0.024(2) 0.037(3) 0.046(3) 0.020(2) 0.013(2) 0.010(2) C34 0.025(2) 0.037(3) 0.042(3) 0.018(2) 0.006(2) 0.008(2) C35 0.043(3) 0.092(5) 0.039(3) 0.017(3) 0.016(3) 0.034(3) C36 0.061(4) 0.096(5) 0.048(4) 0.026(4) 0.030(3) 0.044(4) C37 0.041(3) 0.071(4) 0.060(4) 0.027(3) 0.028(3) 0.031(3) C38 0.026(2) 0.047(3) 0.057(4) 0.024(3) 0.014(2) 0.012(2) C39 0.032(2) 0.035(3) 0.027(2) 0.012(2) 0.007(2) 0.010(2) C40 0.034(2) 0.035(2) 0.027(2) 0.018(2) 0.013(2) 0.012(2) C41 0.030(2) 0.030(2) 0.027(2) 0.014(2) 0.0111(19) 0.0113(19) C42 0.029(2) 0.031(2) 0.026(2) 0.014(2) 0.0101(19) 0.0130(19) C43 0.039(3) 0.037(3) 0.033(3) 0.018(2) 0.011(2) 0.011(2) C44 0.037(3) 0.037(3) 0.034(3) 0.025(2) 0.011(2) 0.011(2) C45 0.040(3) 0.038(3) 0.034(3) 0.017(2) 0.010(2) 0.010(2) C46 0.036(3) 0.045(3) 0.033(3) 0.018(2) 0.006(2) 0.007(2) C47 0.032(3) 0.050(3) 0.030(3) 0.026(2) 0.008(2) 0.012(2) C48 0.034(3) 0.044(3) 0.031(3) 0.026(2) 0.011(2) 0.011(2) C49 0.027(2) 0.039(3) 0.032(3) 0.022(2) 0.007(2) 0.006(2) C50 0.027(2) 0.061(3) 0.031(3) 0.025(3) 0.002(2) 0.007(2) C51 0.036(3) 0.065(4) 0.030(3) 0.028(3) 0.009(2) 0.022(3) C52 0.043(3) 0.048(3) 0.032(3) 0.022(2) 0.013(2) 0.018(2) C53 0.039(3) 0.042(3) 0.039(3) 0.023(2) 0.013(2) 0.010(2) C54 0.037(3) 0.080(4) 0.039(3) 0.028(3) 0.009(2) 0.021(3) C55 0.045(3) 0.090(5) 0.043(3) 0.030(3) 0.016(3) 0.034(3) C56 0.057(4) 0.067(4) 0.055(4) 0.022(3) 0.023(3) 0.030(3) C57 0.049(3) 0.054(3) 0.050(3) 0.023(3) 0.021(3) 0.018(3) C58 0.034(3) 0.043(3) 0.029(3) 0.005(2) 0.005(2) 0.007(2) C59 0.037(3) 0.040(3) 0.031(3) 0.011(2) 0.013(2) 0.005(2) C60 0.037(3) 0.042(3) 0.027(3) 0.007(2) 0.006(2) 0.010(2) C61 0.047(3) 0.041(3) 0.030(3) 0.013(2) 0.009(2) 0.017(2) C101 0.056(3) 0.028(3) 0.036(3) 0.010(2) 0.008(3) 0.003(2) C102 0.069(4) 0.041(3) 0.040(3) 0.018(3) 0.011(3) 0.008(3) C103 0.064(4) 0.054(4) 0.041(3) 0.020(3) 0.010(3) 0.014(3) C104 0.074(4) 0.062(4) 0.051(4) 0.030(3) 0.017(3) 0.019(3) C105 0.061(3) 0.025(2) 0.036(3) 0.010(2) 0.007(3) 0.005(2) C106 0.069(4) 0.038(3) 0.051(4) 0.019(3) 0.026(3) 0.011(3) C107 0.071(4) 0.045(3) 0.039(3) 0.019(3) 0.013(3) 0.017(3) C108 0.109(6) 0.066(4) 0.063(4) 0.033(4) 0.050(4) 0.034(4) C109 0.048(3) 0.032(3) 0.043(3) 0.019(2) 0.010(2) 0.002(2) C110 0.059(4) 0.048(3) 0.048(3) 0.026(3) 0.008(3) -0.000(3) C111 0.057(4) 0.062(4) 0.052(4) 0.035(3) 0.011(3) 0.009(3) C112 0.065(4) 0.093(5) 0.065(4) 0.046(4) 0.012(4) 0.017(4) C113 0.048(3) 0.036(3) 0.049(3) 0.019(3) 0.014(3) -0.002(2) C114 0.070(4) 0.046(3) 0.064(4) 0.024(3) 0.029(3) 0.015(3) C115 0.072(5) 0.076(5) 0.100(6) 0.055(5) 0.040(4) 0.018(4) C117 0.056(4) 0.065(4) 0.044(3) 0.035(3) -0.000(3) 0.017(3) C118 0.090(5) 0.070(5) 0.067(5) 0.036(4) -0.017(4) 0.014(4) C119 0.086(5) 0.085(5) 0.069(5) 0.038(4) 0.000(4) 0.028(4) C121 0.052(3) 0.064(4) 0.030(3) 0.021(3) 0.007(2) 0.032(3) C122 0.052(3) 0.066(4) 0.043(3) 0.024(3) 0.007(3) 0.034(3) C123 0.059(4) 0.061(4) 0.059(4) 0.019(3) 0.019(3) 0.029(3) C124 0.066(4) 0.075(5) 0.069(4) 0.028(4) 0.027(4) 0.036(4) C125 0.049(3) 0.058(3) 0.034(3) 0.022(3) 0.009(2) 0.024(3) C126 0.065(4) 0.064(4) 0.041(3) 0.029(3) 0.020(3) 0.029(3) C127 0.112(6) 0.073(5) 0.068(5) 0.045(4) -0.002(4) 0.012(4) C128 0.106(6) 0.079(5) 0.063(5) 0.037(4) 0.030(4) 0.031(4) C129 0.041(3) 0.070(4) 0.038(3) 0.034(3) 0.006(2) 0.025(3) C130 0.061(4) 0.081(4) 0.042(3) 0.033(3) 0.018(3) 0.025(3) C131 0.060(4) 0.103(5) 0.061(4) 0.054(4) 0.029(3) 0.035(4) C132 0.062(5) 0.138(8) 0.068(5) 0.042(5) 0.023(4) 0.019(5) C133 0.087(5) 0.064(4) 0.070(4) 0.050(4) 0.048(4) 0.043(4) C134 0.089(6) 0.162(8) 0.112(7) 0.096(7) 0.057(5) 0.085(6) C137 0.058(4) 0.082(5) 0.075(4) 0.057(4) 0.039(3) 0.033(3) C138 0.085(5) 0.096(5) 0.070(5) 0.052(4) 0.047(4) 0.054(4) C139 0.117(7) 0.092(6) 0.072(5) 0.036(5) 0.043(5) 0.038(5) C140 0.110(7) 0.121(8) 0.079(6) 0.029(6) 0.048(5) 0.035(6) C141 0.047(3) 0.059(4) 0.100(5) 0.058(4) 0.035(3) 0.018(3) C142 0.093(5) 0.058(4) 0.152(8) 0.056(5) 0.086(6) 0.030(4) C143 0.066(4) 0.058(4) 0.122(7) 0.049(4) 0.038(4) 0.007(3) C145 0.053(3) 0.045(3) 0.102(5) 0.049(4) 0.047(4) 0.021(3) C146 0.049(4) 0.053(4) 0.112(6) 0.041(4) 0.019(4) 0.008(3) C147 0.066(5) 0.068(5) 0.151(8) 0.069(5) 0.013(5) 0.007(4) C149 0.037(3) 0.046(3) 0.040(3) -0.001(3) 0.006(2) 0.012(2) C150 0.040(3) 0.042(3) 0.054(4) 0.011(3) 0.017(3) 0.014(2) C151 0.040(3) 0.054(3) 0.058(4) 0.024(3) 0.012(3) 0.011(3) C152 0.041(3) 0.063(4) 0.110(6) 0.033(4) 0.011(4) 0.010(3) C153 0.053(3) 0.034(3) 0.047(3) 0.017(2) 0.020(3) 0.019(2) C154 0.078(5) 0.054(4) 0.111(6) 0.047(4) 0.050(5) 0.032(4) C155 0.127(7) 0.050(4) 0.065(5) 0.013(4) 0.028(5) 0.031(4) C156 0.075(5) 0.083(6) 0.110(7) 0.027(5) 0.008(5) 0.026(4) C157 0.039(3) 0.043(3) 0.042(3) -0.001(3) 0.014(2) 0.017(2) C158 0.041(3) 0.038(3) 0.039(3) -0.002(2) 0.008(2) 0.012(2) C159 0.045(3) 0.045(3) 0.044(3) 0.009(3) 0.016(3) 0.018(3) C160 0.048(4) 0.068(4) 0.062(4) 0.005(3) 0.012(3) 0.020(3) C161 0.046(3) 0.034(3) 0.028(3) 0.010(2) 0.015(2) 0.016(2) C162 0.050(3) 0.067(4) 0.027(3) 0.021(3) 0.012(2) 0.024(3) C163 0.059(4) 0.066(4) 0.048(3) 0.037(3) 0.023(3) 0.022(3) C164 0.081(5) 0.115(6) 0.070(5) 0.072(5) 0.036(4) 0.044(4) C165 0.071(4) 0.057(3) 0.033(3) 0.027(3) 0.019(3) 0.026(3) C166 0.070(4) 0.094(5) 0.051(4) 0.041(4) 0.021(3) 0.024(4) C168 0.043(6) 0.035(6) 0.090(9) 0.026(6) 0.043(6) 0.006(5) C169 0.067(4) 0.055(4) 0.054(4) 0.033(3) 0.013(3) 0.028(3) C170 0.130(7) 0.057(4) 0.070(5) 0.023(4) 0.026(5) 0.043(5) C171 0.186(10) 0.063(5) 0.053(5) 0.013(4) -0.021(5) 0.019(6) C173 0.053(3) 0.050(3) 0.031(3) 0.019(3) 0.000(2) 0.019(3) C174 0.056(4) 0.074(4) 0.040(3) 0.031(3) 0.006(3) 0.017(3) C175 0.060(4) 0.048(3) 0.044(3) 0.020(3) 0.004(3) 0.015(3) C176 0.062(4) 0.097(5) 0.053(4) 0.031(4) 0.009(3) 0.024(4) C177 0.053(3) 0.060(4) 0.024(3) 0.014(3) 0.004(2) 0.006(3) C178 0.131(7) 0.049(4) 0.043(4) 0.010(3) 0.023(4) 0.007(4) C179 0.085(5) 0.077(5) 0.043(4) 0.001(3) 0.021(4) 0.007(4) C180 0.132(7) 0.073(5) 0.085(6) 0.034(4) 0.062(5) 0.034(5) C181 0.059(3) 0.034(3) 0.037(3) 0.011(2) 0.023(3) 0.014(2) C182 0.060(4) 0.048(3) 0.038(3) 0.018(3) 0.015(3) 0.013(3) C183 0.061(4) 0.049(3) 0.061(4) 0.024(3) 0.021(3) 0.019(3) C184 0.068(4) 0.077(5) 0.080(5) 0.049(4) 0.017(4) 0.022(4) C185 0.058(3) 0.037(3) 0.036(3) 0.011(2) 0.023(3) 0.009(2) C186 0.062(4) 0.035(3) 0.050(3) 0.013(3) 0.024(3) 0.006(3) C187 0.099(5) 0.037(3) 0.068(4) 0.011(3) 0.045(4) 0.004(3) C188 0.113(6) 0.049(4) 0.087(5) 0.030(4) 0.058(5) 0.016(4) C189 0.062(4) 0.035(3) 0.035(3) 0.012(2) 0.022(3) 0.013(3) C190 0.093(5) 0.044(3) 0.058(4) 0.020(3) 0.040(4) 0.010(3) C191 0.067(4) 0.047(3) 0.048(4) 0.024(3) 0.012(3) 0.010(3) C192 0.082(5) 0.058(4) 0.092(5) 0.045(4) 0.039(4) 0.016(4) C193 0.058(4) 0.044(3) 0.033(3) 0.008(2) 0.013(3) 0.010(3) C194 0.061(4) 0.066(4) 0.049(4) 0.015(3) 0.014(3) 0.025(3) C201 0.034(3) 0.042(3) 0.037(3) 0.004(3) 0.001(2) 0.013(2) C202 0.050(3) 0.062(4) 0.063(4) 0.034(3) 0.011(3) 0.022(3) C203 0.056(4) 0.070(4) 0.034(3) 0.023(3) 0.016(3) 0.032(3) C204 0.075(5) 0.078(5) 0.058(4) 0.027(4) 0.022(4) 0.034(4) C205 0.069(4) 0.049(4) 0.048(4) 0.020(3) 0.015(3) 0.020(3) C206 0.085(5) 0.064(4) 0.070(4) 0.041(4) 0.034(4) 0.039(4) C207 0.053(4) 0.054(4) 0.057(4) 0.023(3) 0.016(3) 0.004(3) C208 0.114(7) 0.081(6) 0.078(6) -0.009(4) 0.052(5) -0.013(5) C209 0.118(7) 0.066(5) 0.045(4) 0.023(4) 0.015(5) 0.048(5) C210 0.199(10) 0.069(5) 0.055(5) 0.039(4) 0.056(6) 0.051(6) _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 Mo1 O8 1.694(3) . ? Mo1 O7 1.705(3) . ? Mo1 O5 1.910(3) . ? Mo1 O9 1.924(3) . ? Mo1 O6 2.306(3) . ? Mo1 O4 2.423(3) . ? Mo2 O3 1.701(3) . ? Mo2 O2 1.703(3) . ? Mo2 O1 1.930(3) . ? Mo2 O5 1.931(3) . ? Mo2 O12 2.329(3) . ? Mo2 O4 2.345(3) . ? Mo3 O11 1.698(3) . ? Mo3 O10 1.703(3) . ? Mo3 O9 1.914(3) 2_657 ? Mo3 O1 1.915(3) . ? Mo3 O6 2.322(3) 2_657 ? Mo3 O12 2.440(3) . ? Mo4 O20 1.698(3) . ? Mo4 O22 1.701(3) . ? Mo4 O18 1.916(3) . ? Mo4 O21 1.922(3) . ? Mo4 O19 2.315(3) . ? Mo4 O23 2.402(3) . ? Mo5 O13 1.699(3) . ? Mo5 O14 1.701(3) . ? Mo5 O15 1.914(3) . ? Mo5 O21 1.923(3) . ? Mo5 O19 2.312(3) . ? Mo5 O16 2.478(3) . ? Mo6 O17 1.695(3) . ? Mo6 O24 1.695(3) . ? Mo6 O15 1.923(3) . ? Mo6 O18 1.929(3) 2_666 ? Mo6 O16 2.333(3) . ? Mo6 O23 2.367(3) 2_666 ? Mo7 O33 1.696(3) . ? Mo7 O32 1.701(3) . ? Mo7 O35 1.923(3) . ? Mo7 O30 1.928(3) . ? Mo7 O34 2.354(3) 2_556 ? Mo7 O31 2.357(3) . ? Mo8 O29 1.698(3) . ? Mo8 O28 1.705(3) . ? Mo8 O30 1.915(3) . ? Mo8 O27 1.930(3) . ? Mo8 O36 2.290(3) . ? Mo8 O31 2.435(3) . ? Mo9 O26 1.699(3) . ? Mo9 O25 1.699(3) . ? Mo9 O27 1.916(3) . ? Mo9 O35 1.918(3) 2_556 ? Mo9 O36 2.336(3) . ? Mo9 O34 2.426(3) . ? Mo10 O43 1.700(3) . ? Mo10 O42 1.701(3) . ? Mo10 O39 1.918(3) . ? Mo10 O45 1.922(3) . ? Mo10 O41 2.312(3) . ? Mo10 O40 2.424(3) . ? Mo11 O47 1.694(3) . ? Mo11 O46 1.702(4) . ? Mo11 O48 1.913(3) . ? Mo11 O45 1.923(3) . ? Mo11 O41 2.314(3) . ? Mo11 O44 2.421(3) 2_565 ? Mo12 O37 1.696(4) . ? Mo12 O38 1.698(4) . ? Mo12 O39 1.919(3) . ? Mo12 O48 1.923(3) 2_565 ? Mo12 O44 2.341(3) . ? Mo12 O40 2.370(3) . ? Mn1 O4 1.896(3) . ? Mn1 O4 1.896(3) 2_657 ? Mn1 O12 1.942(3) 2_657 ? Mn1 O12 1.942(3) . ? Mn1 O6 2.114(3) 2_657 ? Mn1 O6 2.114(3) . ? Mn2 O23 1.902(3) . ? Mn2 O23 1.902(3) 2_666 ? Mn2 O16 1.948(3) 2_666 ? Mn2 O16 1.948(3) . ? Mn2 O19 2.103(3) 2_666 ? Mn2 O19 2.103(3) . ? Mn3 O31 1.902(3) 2_556 ? Mn3 O31 1.902(3) . ? Mn3 O34 1.946(3) 2_556 ? Mn3 O34 1.946(3) . ? Mn3 O36 2.105(3) . ? Mn3 O36 2.105(3) 2_556 ? Mn4 O40 1.910(3) . ? Mn4 O40 1.910(3) 2_565 ? Mn4 O44 1.934(3) . ? Mn4 O44 1.934(3) 2_565 ? Mn4 O41 2.105(3) . ? Mn4 O41 2.105(3) 2_565 ? O4 C1 1.429(5) . ? O6 C3 1.438(5) 2_657 ? O6 Mo3 2.322(3) 2_657 ? O9 Mo3 1.914(3) 2_657 ? O12 C2 1.441(5) 2_657 ? O16 C23 1.436(5) . ? O18 Mo6 1.928(3) 2_666 ? O19 C21 1.435(5) 2_666 ? O23 C20 1.437(5) . ? O23 Mo6 2.367(3) 2_666 ? O31 C42 1.423(5) . ? O34 C39 1.443(5) . ? O34 Mo7 2.354(3) 2_556 ? O35 Mo9 1.918(3) 2_556 ? O36 C40 1.433(5) 2_556 ? O40 C59 1.438(5) 2_565 ? O41 C58 1.427(5) . ? O44 C61 1.436(6) . ? O44 Mo11 2.421(3) 2_565 ? O48 Mo12 1.923(3) 2_565 ? O49 C5 1.230(5) . ? O50 C24 1.228(5) . ? O51 C43 1.220(5) . ? N1 C5 1.341(5) . ? N1 C4 1.474(5) . ? N1 H1 0.8800 . ? N2 C24 1.358(5) . ? N2 C22 1.485(5) . ? N2 H2 0.8800 . ? N3 C43 1.354(6) . ? N3 C41 1.471(5) . ? N3 H3 0.8800 . ? N4 C62 1.354(10) . ? N4 C60 1.483(6) . ? N5 C113 1.516(6) . ? N5 C105 1.519(6) . ? N5 C101 1.519(6) . ? N5 C109 1.527(6) . ? N6 C125 1.514(7) . ? N6 C121 1.516(6) . ? N6 C117 1.525(6) . ? N6 C129 1.526(6) . ? N7 C137 1.505(7) . ? N7 C145 1.506(7) . ? N7 C141 1.521(7) . ? N7 C133 1.523(7) . ? N8 C161 1.509(6) . ? N8 C153 1.512(6) . ? N8 C157 1.522(6) . ? N8 C149 1.526(6) . ? N10 C193 1.517(6) . ? N10 C189 1.519(6) . ? N10 C185 1.521(6) . ? N10 C181 1.522(6) . ? N9 C165 1.505(6) . ? N9 C177 1.513(6) . ? N9 C173 1.518(7) . ? N9 C169 1.527(6) . ? N11 C201 1.147(7) . ? N12 C203 1.140(8) . ? N13 C205 1.116(8) . ? N14 C207 1.167(7) . ? N15 C209 1.115(10) . ? N16 C211 1.089(15) . ? N17 C213 1.198(17) . ? N17' C313 1.30(2) . ? N18 C215 1.01(3) . ? N19 C217 1.13(2) . ? N20' C218 1.20(2) . ? C1 C4 1.538(6) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 O12 1.441(5) 2_657 ? C2 C4 1.540(6) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 O6 1.437(5) 2_657 ? C3 C4 1.537(6) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C5 C6 1.494(6) . ? C6 C7 1.353(6) . ? C6 C11 1.429(6) . ? C7 C8 1.440(6) . ? C7 H7 0.9500 . ? C8 C12 1.386(6) . ? C8 C9 1.425(6) . ? C9 C15 1.397(6) . ? C9 C10 1.420(7) . ? C10 C11 1.363(6) . ? C10 H10 0.9500 . ? C11 H11 0.9500 . ? C12 C13 1.399(6) . ? C12 H12 0.9500 . ? C13 C16 1.418(7) . ? C13 C14 1.432(7) . ? C14 C15 1.399(7) . ? C14 C19 1.424(6) . ? C15 H15 0.9500 . ? C16 C17 1.355(7) . ? C16 H16 0.9500 . ? C17 C18 1.421(8) . ? C17 H17 0.9500 . ? C18 C19 1.353(7) . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C20 C22 1.532(6) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 O19 1.435(5) 2_666 ? C21 C22 1.537(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.547(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.505(6) . ? C25 C26 1.358(6) . ? C25 C30 1.426(6) . ? C26 C27 1.429(6) . ? C26 H26 0.9500 . ? C27 C31 1.387(7) . ? C27 C28 1.431(6) . ? C28 C34 1.400(6) . ? C28 C29 1.416(7) . ? C29 C30 1.353(6) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.409(6) . ? C31 H31 0.9500 . ? C32 C35 1.418(7) . ? C32 C33 1.426(7) . ? C33 C34 1.400(7) . ? C33 C38 1.431(6) . ? C34 H34 0.9500 . ? C35 C36 1.368(7) . ? C35 H35 0.9500 . ? C36 C37 1.415(8) . ? C36 H36 0.9500 . ? C37 C38 1.353(7) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C41 1.537(6) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 O36 1.433(5) 2_556 ? C40 C41 1.542(6) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C42 1.537(6) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.507(6) . ? C44 C49 1.357(6) . ? C44 C45 1.420(7) . ? C45 C46 1.351(7) . ? C45 H45 0.9500 . ? C46 C47 1.425(7) . ? C46 H46 0.9500 . ? C47 C50 1.393(7) . ? C47 C48 1.429(6) . ? C48 C53 1.391(7) . ? C48 C49 1.423(6) . ? C49 H49 0.9500 . ? C50 C51 1.391(7) . ? C50 H50 0.9500 . ? C51 C54 1.418(7) . ? C51 C52 1.436(7) . ? C52 C53 1.402(7) . ? C52 C57 1.420(7) . ? C53 H53 0.9500 . ? C54 C55 1.356(8) . ? C54 H54 0.9500 . ? C55 C56 1.402(8) . ? C55 H55 0.9500 . ? C56 C57 1.354(7) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C60 1.546(6) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 O40 1.438(5) 2_565 ? C59 C60 1.533(7) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C60 C61 1.536(7) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C101 C102 1.519(7) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 C103 1.529(7) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.500(8) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 H10G 0.9800 . ? C104 H10H 0.9800 . ? C104 H10I 0.9800 . ? C105 C106 1.513(8) . ? C105 H10J 0.9900 . ? C105 H10K 0.9900 . ? C106 C107 1.516(7) . ? C106 H10L 0.9900 . ? C106 H10M 0.9900 . ? C107 C108 1.517(8) . ? C107 H10N 0.9900 . ? C107 H10O 0.9900 . ? C108 H10P 0.9800 . ? C108 H10Q 0.9800 . ? C108 H10R 0.9800 . ? C109 C110 1.513(7) . ? C109 H10S 0.9900 . ? C109 H10T 0.9900 . ? C110 C111 1.508(7) . ? C110 H11A 0.9900 . ? C110 H11B 0.9900 . ? C111 C112 1.497(8) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 H11E 0.9800 . ? C112 H11F 0.9800 . ? C112 H11G 0.9800 . ? C113 C114 1.511(7) . ? C113 H11H 0.9900 . ? C113 H11I 0.9900 . ? C114 C115 1.530(8) . ? C114 H11J 0.9900 . ? C114 H11K 0.9900 . ? C115 C116 1.475(12) . ? C115 H11L 0.9900 . ? C115 H11M 0.9900 . ? C116 H11N 0.9800 . ? C116 H11O 0.9800 . ? C116 H11P 0.9800 . ? C117 C118 1.516(8) . ? C117 H11Q 0.9900 . ? C117 H11R 0.9900 . ? C118 C119 1.546(9) . ? C118 H11S 0.9900 . ? C118 H11T 0.9900 . ? C119 C120 1.514(11) . ? C119 H11U 0.9900 . ? C119 H11V 0.9900 . ? C120 H12A 0.9800 . ? C120 H12B 0.9800 . ? C120 H12C 0.9800 . ? C121 C122 1.507(7) . ? C121 H12D 0.9900 . ? C121 H12E 0.9900 . ? C122 C123 1.508(8) . ? C122 H12F 0.9900 . ? C122 H12G 0.9900 . ? C123 C124 1.502(8) . ? C123 H12H 0.9900 . ? C123 H12I 0.9900 . ? C124 H12J 0.9800 . ? C124 H12K 0.9800 . ? C124 H12L 0.9800 . ? C125 C126 1.514(7) . ? C125 H12M 0.9900 . ? C125 H12N 0.9900 . ? C126 C127 1.500(9) . ? C126 H12O 0.9900 . ? C126 H12P 0.9900 . ? C127 C128 1.464(9) . ? C127 H12Q 0.9900 . ? C127 H12R 0.9900 . ? C128 H12S 0.9800 . ? C128 H12T 0.9800 . ? C128 H12U 0.9800 . ? C129 C130 1.526(7) . ? C129 H12V 0.9900 . ? C129 H12W 0.9900 . ? C130 C131 1.517(8) . ? C130 H13A 0.9900 . ? C130 H13B 0.9900 . ? C131 C132 1.514(10) . ? C131 H13C 0.9900 . ? C131 H13D 0.9900 . ? C132 H13E 0.9800 . ? C132 H13F 0.9800 . ? C132 H13G 0.9800 . ? C133 C134 1.505(9) . ? C133 H13H 0.9900 . ? C133 H13I 0.9900 . ? C134 C135 1.478(16) . ? C134 H13J 0.9900 . ? C134 H13K 0.9900 . ? C135 C136 1.30(2) . ? C135 H13L 0.9900 . ? C135 H13M 0.9900 . ? C136 H13N 0.9800 . ? C136 H13O 0.9800 . ? C136 H13P 0.9800 . ? C137 C138 1.497(9) . ? C137 H13Q 0.9900 . ? C137 H13R 0.9900 . ? C138 C139 1.519(9) . ? C138 H13S 0.9900 . ? C138 H13T 0.9900 . ? C139 C140 1.439(10) . ? C139 H13U 0.9900 . ? C139 H13V 0.9900 . ? C140 H14A 0.9800 . ? C140 H14B 0.9800 . ? C140 H14C 0.9800 . ? C141 C142 1.485(9) . ? C141 H14D 0.9900 . ? C141 H14E 0.9900 . ? C142 C143 1.505(8) . ? C142 H14F 0.9900 . ? C142 H14G 0.9900 . ? C143 C144 1.537(11) . ? C143 H14H 0.9900 . ? C143 H14I 0.9900 . ? C144 H14J 0.9800 . ? C144 H14K 0.9800 . ? C144 H14L 0.9800 . ? C145 C146 1.490(9) . ? C145 H14M 0.9900 . ? C145 H14N 0.9900 . ? C146 C147 1.543(9) . ? C146 H14O 0.9900 . ? C146 H14P 0.9900 . ? C147 C148 1.429(11) . ? C147 H14Q 0.9900 . ? C147 H14R 0.9900 . ? C148 H14S 0.9800 . ? C148 H14T 0.9800 . ? C148 H14U 0.9800 . ? C149 C150 1.518(7) . ? C149 H14V 0.9900 . ? C149 H14W 0.9900 . ? C150 C151 1.510(7) . ? C150 H15A 0.9900 . ? C150 H15B 0.9900 . ? C151 C152 1.513(8) . ? C151 H15C 0.9900 . ? C151 H15D 0.9900 . ? C152 H15E 0.9800 . ? C152 H15F 0.9800 . ? C152 H15G 0.9800 . ? C153 C154 1.512(7) . ? C153 H15H 0.9900 . ? C153 H15I 0.9900 . ? C154 C155 1.428(9) . ? C154 H15J 0.9900 . ? C154 H15K 0.9900 . ? C155 C156 1.463(10) . ? C155 H15L 0.9900 . ? C155 H15M 0.9900 . ? C156 H15N 0.9800 . ? C156 H15O 0.9800 . ? C156 H15P 0.9800 . ? C157 C158 1.513(7) . ? C157 H15Q 0.9900 . ? C157 H15R 0.9900 . ? C158 C159 1.523(7) . ? C158 H15S 0.9900 . ? C158 H15T 0.9900 . ? C159 C160 1.500(7) . ? C159 H15U 0.9900 . ? C159 H15V 0.9900 . ? C160 H16A 0.9800 . ? C160 H16B 0.9800 . ? C160 H16C 0.9800 . ? C161 C162 1.510(7) . ? C161 H16D 0.9900 . ? C161 H16E 0.9900 . ? C162 C163 1.504(8) . ? C162 H16F 0.9900 . ? C162 H16G 0.9900 . ? C163 C164 1.521(7) . ? C163 H16H 0.9900 . ? C163 H16I 0.9900 . ? C164 H16J 0.9800 . ? C164 H16K 0.9800 . ? C164 H16L 0.9800 . ? C165 C166 1.513(8) . ? C165 H16M 0.9900 . ? C165 H16N 0.9900 . ? C166 C167 1.510(10) . ? C166 H16O 0.9900 . ? C166 H16P 0.9900 . ? C167 C168 1.491(12) . ? C167 H16Q 0.9900 . ? C167 H16R 0.9900 . ? C168 H16S 0.9800 . ? C168 H16T 0.9800 . ? C168 H16U 0.9800 . ? C169 C170 1.523(9) . ? C169 H16V 0.9900 . ? C169 H16W 0.9900 . ? C170 C171 1.440(9) . ? C170 H17A 0.9900 . ? C170 H17B 0.9900 . ? C171 C172 1.453(10) . ? C171 H17C 0.9900 . ? C171 H17D 0.9900 . ? C172 H17E 0.9800 . ? C172 H17F 0.9800 . ? C172 H17G 0.9800 . ? C173 C174 1.498(8) . ? C173 H17H 0.9900 . ? C173 H17I 0.9900 . ? C174 C175 1.511(8) . ? C174 H17J 0.9900 . ? C174 H17K 0.9900 . ? C175 C176 1.495(8) . ? C175 H17L 0.9900 . ? C175 H17M 0.9900 . ? C176 H17N 0.9800 . ? C176 H17O 0.9800 . ? C176 H17P 0.9800 . ? C177 C178 1.517(8) . ? C177 H17Q 0.9900 . ? C177 H17R 0.9900 . ? C178 C179 1.522(8) . ? C178 H17S 0.9900 . ? C178 H17T 0.9900 . ? C179 C180 1.446(9) . ? C179 H17U 0.9900 . ? C179 H17V 0.9900 . ? C180 H18A 0.9800 . ? C180 H18B 0.9800 . ? C180 H18C 0.9800 . ? C181 C182 1.508(7) . ? C181 H18D 0.9900 . ? C181 H18E 0.9900 . ? C182 C183 1.513(8) . ? C182 H18F 0.9900 . ? C182 H18G 0.9900 . ? C183 C184 1.521(8) . ? C183 H18H 0.9900 . ? C183 H18I 0.9900 . ? C184 H18J 0.9800 . ? C184 H18K 0.9800 . ? C184 H18L 0.9800 . ? C185 C186 1.518(7) . ? C185 H18M 0.9900 . ? C185 H18N 0.9900 . ? C186 C187 1.505(8) . ? C186 H18O 0.9900 . ? C186 H18P 0.9900 . ? C187 C188 1.513(8) . ? C187 H18Q 0.9900 . ? C187 H18R 0.9900 . ? C188 H18S 0.9800 . ? C188 H18T 0.9800 . ? C188 H18U 0.9800 . ? C189 C190 1.512(7) . ? C189 H18V 0.9900 . ? C189 H18W 0.9900 . ? C190 C191 1.486(7) . ? C190 H19A 0.9900 . ? C190 H19B 0.9900 . ? C191 C192 1.527(8) . ? C191 H19C 0.9900 . ? C191 H19D 0.9900 . ? C192 H19E 0.9800 . ? C192 H19F 0.9800 . ? C192 H19G 0.9800 . ? C193 C194 1.502(8) . ? C193 H19H 0.9900 . ? C193 H19I 0.9900 . ? C194 C195 1.526(11) . ? C194 H19J 0.9900 . ? C194 H19K 0.9900 . ? C195 C196 1.500(12) . ? C195 H19L 0.9900 . ? C195 H19M 0.9900 . ? C196 H19N 0.9800 . ? C196 H19O 0.9800 . ? C196 H19P 0.9800 . ? C201 C202 1.442(8) . ? C202 H20C 0.9800 . ? C202 H20D 0.9800 . ? C202 H20E 0.9800 . ? C203 C204 1.455(9) . ? C204 H20F 0.9800 . ? C204 H20G 0.9800 . ? C204 H20H 0.9800 . ? C205 C206 1.457(9) . ? C206 H20I 0.9800 . ? C206 H20J 0.9800 . ? C206 H20K 0.9800 . ? C207 C208 1.448(9) . ? C208 H20L 0.9800 . ? C208 H20M 0.9800 . ? C208 H20N 0.9800 . ? C209 C210 1.456(12) . ? C210 H21C 0.9800 . ? C210 H21D 0.9800 . ? C210 H21E 0.9800 . ? C211 C212 1.428(14) . ? C212 H21F 0.9800 . ? C212 H21G 0.9800 . ? C212 H21H 0.9800 . ? C213 C214 1.516(17) . ? C215 C216 1.15(4) . ? C218 C219 1.22(2) . ? C69 C65 1.3900 . ? C69 C70 1.3900 . ? C65 C66 1.3900 . ? C65 C64 1.451(11) . ? C66 C72 1.3900 . ? C66 C67 1.435(12) . ? C72 C71 1.3900 . ? C71 C70 1.3900 . ? C71 C76 1.3900 . ? C70 C73 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? O52 C62 1.238(11) . ? C62 C63 1.476(16) . ? C63 C64 1.353(13) . ? C63 C68 1.394(13) . ? C67 C68 1.413(13) . ? C69' C65' 1.3900 . ? C69' C70' 1.3900 . ? C65' C66' 1.3900 . ? C65' C64' 1.456(15) . ? C66' C72' 1.3900 . ? C66' C67' 1.444(15) . ? C72' C71' 1.3900 . ? C71' C70' 1.3900 . ? C71' C76' 1.3900 . ? C70' C73' 1.3900 . ? C73' C74' 1.3900 . ? C74' C75' 1.3900 . ? C75' C76' 1.3900 . ? O52' C62' 1.254(17) . ? C62' C63' 1.53(2) . ? C63' C64' 1.374(16) . ? C63' C68' 1.394(16) . ? C67' C68' 1.430(16) . ? C336 C335 1.30(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 O8 Mo1 O7 105.61(15) . . ? O8 Mo1 O5 101.02(14) . . ? O7 Mo1 O5 101.10(13) . . ? O8 Mo1 O9 103.33(14) . . ? O7 Mo1 O9 96.42(13) . . ? O5 Mo1 O9 144.78(12) . . ? O8 Mo1 O6 94.91(13) . . ? O7 Mo1 O6 158.01(13) . . ? O5 Mo1 O6 82.26(11) . . ? O9 Mo1 O6 70.69(10) . . ? O8 Mo1 O4 164.54(13) . . ? O7 Mo1 O4 88.93(12) . . ? O5 Mo1 O4 70.39(11) . . ? O9 Mo1 O4 79.72(11) . . ? O6 Mo1 O4 71.58(9) . . ? O3 Mo2 O2 106.22(15) . . ? O3 Mo2 O1 97.98(13) . . ? O2 Mo2 O1 101.97(13) . . ? O3 Mo2 O5 100.93(13) . . ? O2 Mo2 O5 98.88(13) . . ? O1 Mo2 O5 146.57(11) . . ? O3 Mo2 O12 157.64(13) . . ? O2 Mo2 O12 95.63(13) . . ? O1 Mo2 O12 72.38(10) . . ? O5 Mo2 O12 79.85(10) . . ? O3 Mo2 O4 89.98(12) . . ? O2 Mo2 O4 162.84(13) . . ? O1 Mo2 O4 80.82(11) . . ? O5 Mo2 O4 71.91(10) . . ? O12 Mo2 O4 68.85(9) . . ? O11 Mo3 O10 105.72(15) . . ? O11 Mo3 O9 103.09(14) . 2_657 ? O10 Mo3 O9 97.50(13) . 2_657 ? O11 Mo3 O1 100.27(13) . . ? O10 Mo3 O1 101.82(14) . . ? O9 Mo3 O1 144.21(12) 2_657 . ? O11 Mo3 O6 94.46(13) . 2_657 ? O10 Mo3 O6 158.60(13) . 2_657 ? O9 Mo3 O6 70.49(10) 2_657 2_657 ? O1 Mo3 O6 81.05(11) . 2_657 ? O11 Mo3 O12 164.47(13) . . ? O10 Mo3 O12 88.46(13) . . ? O9 Mo3 O12 80.79(10) 2_657 . ? O1 Mo3 O12 70.01(10) . . ? O6 Mo3 O12 72.45(9) 2_657 . ? O20 Mo4 O22 105.44(15) . . ? O20 Mo4 O18 99.70(13) . . ? O22 Mo4 O18 101.38(14) . . ? O20 Mo4 O21 103.04(13) . . ? O22 Mo4 O21 97.01(14) . . ? O18 Mo4 O21 145.64(12) . . ? O20 Mo4 O19 94.91(13) . . ? O22 Mo4 O19 158.41(13) . . ? O18 Mo4 O19 81.83(11) . . ? O21 Mo4 O19 70.92(11) . . ? O20 Mo4 O23 164.42(13) . . ? O22 Mo4 O23 88.91(12) . . ? O18 Mo4 O23 70.95(10) . . ? O21 Mo4 O23 80.72(11) . . ? O19 Mo4 O23 71.81(9) . . ? O13 Mo5 O14 105.68(15) . . ? O13 Mo5 O15 100.15(14) . . ? O14 Mo5 O15 101.91(14) . . ? O13 Mo5 O21 103.77(14) . . ? O14 Mo5 O21 97.09(14) . . ? O15 Mo5 O21 143.99(12) . . ? O13 Mo5 O19 94.30(12) . . ? O14 Mo5 O19 158.86(13) . . ? O15 Mo5 O19 80.84(11) . . ? O21 Mo5 O19 70.95(11) . . ? O13 Mo5 O16 163.34(12) . . ? O14 Mo5 O16 89.54(12) . . ? O15 Mo5 O16 69.46(10) . . ? O21 Mo5 O16 80.49(11) . . ? O19 Mo5 O16 71.63(9) . . ? O17 Mo6 O24 106.30(18) . . ? O17 Mo6 O15 101.43(14) . . ? O24 Mo6 O15 99.05(14) . . ? O17 Mo6 O18 98.92(14) . 2_666 ? O24 Mo6 O18 100.74(14) . 2_666 ? O15 Mo6 O18 146.23(12) . 2_666 ? O17 Mo6 O16 94.79(15) . . ? O24 Mo6 O16 158.61(14) . . ? O15 Mo6 O16 72.74(11) . . ? O18 Mo6 O16 78.97(11) 2_666 . ? O17 Mo6 O23 162.56(15) . 2_666 ? O24 Mo6 O23 90.08(14) . 2_666 ? O15 Mo6 O23 81.33(10) . 2_666 ? O18 Mo6 O23 71.57(10) 2_666 2_666 ? O16 Mo6 O23 69.38(9) . 2_666 ? O33 Mo7 O32 106.16(16) . . ? O33 Mo7 O35 101.70(14) . . ? O32 Mo7 O35 98.30(13) . . ? O33 Mo7 O30 99.42(14) . . ? O32 Mo7 O30 101.15(13) . . ? O35 Mo7 O30 145.90(12) . . ? O33 Mo7 O34 94.82(13) . 2_556 ? O32 Mo7 O34 158.45(13) . 2_556 ? O35 Mo7 O34 72.11(11) . 2_556 ? O30 Mo7 O34 79.74(11) . 2_556 ? O33 Mo7 O31 162.48(13) . . ? O32 Mo7 O31 90.67(13) . . ? O35 Mo7 O31 80.15(11) . . ? O30 Mo7 O31 71.93(11) . . ? O34 Mo7 O31 68.96(9) 2_556 . ? O29 Mo8 O28 105.57(15) . . ? O29 Mo8 O30 100.19(14) . . ? O28 Mo8 O30 101.40(14) . . ? O29 Mo8 O27 103.65(14) . . ? O28 Mo8 O27 96.22(14) . . ? O30 Mo8 O27 145.19(12) . . ? O29 Mo8 O36 95.42(13) . . ? O28 Mo8 O36 157.74(13) . . ? O30 Mo8 O36 81.66(11) . . ? O27 Mo8 O36 71.23(11) . . ? O29 Mo8 O31 164.55(13) . . ? O28 Mo8 O31 88.55(12) . . ? O30 Mo8 O31 70.30(11) . . ? O27 Mo8 O31 80.49(11) . . ? O36 Mo8 O31 71.57(9) . . ? O26 Mo9 O25 105.57(16) . . ? O26 Mo9 O27 103.22(14) . . ? O25 Mo9 O27 98.19(14) . . ? O26 Mo9 O35 98.90(14) . 2_556 ? O25 Mo9 O35 101.83(14) . 2_556 ? O27 Mo9 O35 144.81(12) . 2_556 ? O26 Mo9 O36 93.07(13) . . ? O25 Mo9 O36 160.16(13) . . ? O27 Mo9 O36 70.41(11) . . ? O35 Mo9 O36 81.48(11) 2_556 . ? O26 Mo9 O34 162.74(13) . . ? O25 Mo9 O34 90.22(13) . . ? O27 Mo9 O34 80.85(11) . . ? O35 Mo9 O34 70.50(11) 2_556 . ? O36 Mo9 O34 72.28(10) . . ? O43 Mo10 O42 105.41(16) . . ? O43 Mo10 O39 101.39(15) . . ? O42 Mo10 O39 99.76(15) . . ? O43 Mo10 O45 97.64(15) . . ? O42 Mo10 O45 103.14(14) . . ? O39 Mo10 O45 145.00(12) . . ? O43 Mo10 O41 158.52(14) . . ? O42 Mo10 O41 95.07(14) . . ? O39 Mo10 O41 81.03(12) . . ? O45 Mo10 O41 70.95(12) . . ? O43 Mo10 O40 88.92(13) . . ? O42 Mo10 O40 164.18(14) . . ? O39 Mo10 O40 70.27(12) . . ? O45 Mo10 O40 81.07(11) . . ? O41 Mo10 O40 71.65(10) . . ? O47 Mo11 O46 105.66(18) . . ? O47 Mo11 O48 99.73(15) . . ? O46 Mo11 O48 101.82(15) . . ? O47 Mo11 O45 103.11(14) . . ? O46 Mo11 O45 96.54(15) . . ? O48 Mo11 O45 145.48(12) . . ? O47 Mo11 O41 93.66(15) . . ? O46 Mo11 O41 159.11(15) . . ? O48 Mo11 O41 82.22(12) . . ? O45 Mo11 O41 70.88(11) . . ? O47 Mo11 O44 163.08(15) . 2_565 ? O46 Mo11 O44 89.95(14) . 2_565 ? O48 Mo11 O44 70.08(12) . 2_565 ? O45 Mo11 O44 81.05(11) . 2_565 ? O41 Mo11 O44 71.98(10) . 2_565 ? O37 Mo12 O38 105.60(18) . . ? O37 Mo12 O39 99.04(16) . . ? O38 Mo12 O39 101.86(15) . . ? O37 Mo12 O48 102.10(16) . 2_565 ? O38 Mo12 O48 97.96(16) . 2_565 ? O39 Mo12 O48 145.80(13) . 2_565 ? O37 Mo12 O44 94.41(15) . . ? O38 Mo12 O44 159.19(15) . . ? O39 Mo12 O44 80.09(12) . . ? O48 Mo12 O44 71.79(12) 2_565 . ? O37 Mo12 O40 161.67(16) . . ? O38 Mo12 O40 91.91(15) . . ? O39 Mo12 O40 71.52(12) . . ? O48 Mo12 O40 80.29(12) 2_565 . ? O44 Mo12 O40 68.85(10) . . ? O4 Mn1 O4 179.997(1) . 2_657 ? O4 Mn1 O12 93.03(11) . 2_657 ? O4 Mn1 O12 86.98(11) 2_657 2_657 ? O4 Mn1 O12 86.98(11) . . ? O4 Mn1 O12 93.02(11) 2_657 . ? O12 Mn1 O12 179.996(2) 2_657 . ? O4 Mn1 O6 92.93(11) . 2_657 ? O4 Mn1 O6 87.07(11) 2_657 2_657 ? O12 Mn1 O6 92.19(11) 2_657 2_657 ? O12 Mn1 O6 87.81(11) . 2_657 ? O4 Mn1 O6 87.07(11) . . ? O4 Mn1 O6 92.93(11) 2_657 . ? O12 Mn1 O6 87.81(11) 2_657 . ? O12 Mn1 O6 92.19(11) . . ? O6 Mn1 O6 180.00(14) 2_657 . ? O23 Mn2 O23 179.996(1) . 2_666 ? O23 Mn2 O16 88.04(12) . 2_666 ? O23 Mn2 O16 91.96(12) 2_666 2_666 ? O23 Mn2 O16 91.96(12) . . ? O23 Mn2 O16 88.04(12) 2_666 . ? O16 Mn2 O16 179.998(2) 2_666 . ? O23 Mn2 O19 92.75(11) . 2_666 ? O23 Mn2 O19 87.25(11) 2_666 2_666 ? O16 Mn2 O19 87.63(11) 2_666 2_666 ? O16 Mn2 O19 92.38(11) . 2_666 ? O23 Mn2 O19 87.25(11) . . ? O23 Mn2 O19 92.75(11) 2_666 . ? O16 Mn2 O19 92.37(11) 2_666 . ? O16 Mn2 O19 87.63(11) . . ? O19 Mn2 O19 180.00(4) 2_666 . ? O31 Mn3 O31 179.999(1) 2_556 . ? O31 Mn3 O34 92.27(11) 2_556 2_556 ? O31 Mn3 O34 87.73(11) . 2_556 ? O31 Mn3 O34 87.73(11) 2_556 . ? O31 Mn3 O34 92.27(11) . . ? O34 Mn3 O34 180.0 2_556 . ? O31 Mn3 O36 92.86(11) 2_556 . ? O31 Mn3 O36 87.14(11) . . ? O34 Mn3 O36 92.26(11) 2_556 . ? O34 Mn3 O36 87.74(11) . . ? O31 Mn3 O36 87.14(11) 2_556 2_556 ? O31 Mn3 O36 92.86(11) . 2_556 ? O34 Mn3 O36 87.73(11) 2_556 2_556 ? O34 Mn3 O36 92.26(11) . 2_556 ? O36 Mn3 O36 179.997(1) . 2_556 ? O40 Mn4 O40 180.0 . 2_565 ? O40 Mn4 O44 87.69(12) . . ? O40 Mn4 O44 92.30(12) 2_565 . ? O40 Mn4 O44 92.31(12) . 2_565 ? O40 Mn4 O44 87.69(12) 2_565 2_565 ? O44 Mn4 O44 179.997(1) . 2_565 ? O40 Mn4 O41 87.23(12) . . ? O40 Mn4 O41 92.77(12) 2_565 . ? O44 Mn4 O41 92.99(12) . . ? O44 Mn4 O41 87.01(12) 2_565 . ? O40 Mn4 O41 92.77(12) . 2_565 ? O40 Mn4 O41 87.23(12) 2_565 2_565 ? O44 Mn4 O41 87.01(12) . 2_565 ? O44 Mn4 O41 92.99(12) 2_565 2_565 ? O41 Mn4 O41 180.0 . 2_565 ? Mo3 O1 Mo2 122.18(14) . . ? C1 O4 Mn1 117.0(2) . . ? C1 O4 Mo2 120.0(2) . . ? Mn1 O4 Mo2 102.52(11) . . ? C1 O4 Mo1 120.9(2) . . ? Mn1 O4 Mo1 101.98(11) . . ? Mo2 O4 Mo1 89.60(9) . . ? Mo1 O5 Mo2 122.02(14) . . ? C3 O6 Mn1 113.5(2) 2_657 . ? C3 O6 Mo1 124.4(2) 2_657 . ? Mn1 O6 Mo1 99.35(10) . . ? C3 O6 Mo3 122.4(2) 2_657 2_657 ? Mn1 O6 Mo3 99.29(11) . 2_657 ? Mo1 O6 Mo3 92.75(10) . 2_657 ? Mo3 O9 Mo1 121.59(14) 2_657 . ? C2 O12 Mn1 117.3(2) 2_657 . ? C2 O12 Mo2 118.9(2) 2_657 . ? Mn1 O12 Mo2 101.63(11) . . ? C2 O12 Mo3 123.5(2) 2_657 . ? Mn1 O12 Mo3 100.45(11) . . ? Mo2 O12 Mo3 89.77(9) . . ? Mo5 O15 Mo6 123.35(15) . . ? C23 O16 Mn2 117.3(2) . . ? C23 O16 Mo6 119.1(2) . . ? Mn2 O16 Mo6 101.17(11) . . ? C23 O16 Mo5 124.6(2) . . ? Mn2 O16 Mo5 99.91(11) . . ? Mo6 O16 Mo5 89.13(9) . . ? Mo4 O18 Mo6 121.59(15) . 2_666 ? C21 O19 Mn2 113.7(2) 2_666 . ? C21 O19 Mo5 121.2(2) 2_666 . ? Mn2 O19 Mo5 100.83(11) . . ? C21 O19 Mo4 124.7(2) 2_666 . ? Mn2 O19 Mo4 98.89(11) . . ? Mo5 O19 Mo4 92.71(10) . . ? Mo4 O21 Mo5 121.15(15) . . ? C20 O23 Mn2 118.1(2) . . ? C20 O23 Mo6 121.3(2) . 2_666 ? Mn2 O23 Mo6 101.37(11) . 2_666 ? C20 O23 Mo4 119.4(2) . . ? Mn2 O23 Mo4 101.98(11) . . ? Mo6 O23 Mo4 89.43(9) 2_666 . ? Mo9 O27 Mo8 121.35(15) . . ? Mo8 O30 Mo7 122.33(15) . . ? C42 O31 Mn3 117.3(2) . . ? C42 O31 Mo7 119.4(2) . . ? Mn3 O31 Mo7 102.28(12) . . ? C42 O31 Mo8 122.2(2) . . ? Mn3 O31 Mo8 101.24(11) . . ? Mo7 O31 Mo8 89.25(9) . . ? C39 O34 Mn3 117.7(2) . . ? C39 O34 Mo7 120.3(2) . 2_556 ? Mn3 O34 Mo7 101.02(11) . 2_556 ? C39 O34 Mo9 122.2(2) . . ? Mn3 O34 Mo9 100.84(11) . . ? Mo7 O34 Mo9 89.39(9) 2_556 . ? Mo9 O35 Mo7 122.19(15) 2_556 . ? C40 O36 Mn3 113.8(2) 2_556 . ? C40 O36 Mo8 123.3(2) 2_556 . ? Mn3 O36 Mo8 100.04(11) . . ? C40 O36 Mo9 122.7(2) 2_556 . ? Mn3 O36 Mo9 99.12(11) . . ? Mo8 O36 Mo9 92.90(10) . . ? Mo10 O39 Mo12 122.60(17) . . ? C59 O40 Mn4 117.5(3) 2_565 . ? C59 O40 Mo12 119.6(3) 2_565 . ? Mn4 O40 Mo12 101.58(13) . . ? C59 O40 Mo10 122.1(3) 2_565 . ? Mn4 O40 Mo10 101.58(12) . . ? Mo12 O40 Mo10 89.19(10) . . ? C58 O41 Mn4 113.7(3) . . ? C58 O41 Mo10 122.9(3) . . ? Mn4 O41 Mo10 99.51(12) . . ? C58 O41 Mo11 123.1(3) . . ? Mn4 O41 Mo11 99.72(12) . . ? Mo10 O41 Mo11 92.93(11) . . ? C61 O44 Mn4 117.0(3) . . ? C61 O44 Mo12 119.6(3) . . ? Mn4 O44 Mo12 101.87(13) . . ? C61 O44 Mo11 122.2(3) . 2_565 ? Mn4 O44 Mo11 101.27(12) . 2_565 ? Mo12 O44 Mo11 89.94(10) . 2_565 ? Mo10 O45 Mo11 121.37(16) . . ? Mo11 O48 Mo12 122.61(17) . 2_565 ? C5 N1 C4 126.7(4) . . ? C5 N1 H1 116.6 . . ? C4 N1 H1 116.6 . . ? C24 N2 C22 124.5(4) . . ? C24 N2 H2 117.7 . . ? C22 N2 H2 117.7 . . ? C43 N3 C41 127.1(4) . . ? C43 N3 H3 116.5 . . ? C41 N3 H3 116.5 . . ? C62 N4 C60 128.3(6) . . ? C113 N5 C105 106.9(4) . . ? C113 N5 C101 110.6(4) . . ? C105 N5 C101 110.7(4) . . ? C113 N5 C109 110.9(4) . . ? C105 N5 C109 110.6(4) . . ? C101 N5 C109 107.2(3) . . ? C125 N6 C121 110.4(4) . . ? C125 N6 C117 107.5(4) . . ? C121 N6 C117 110.8(4) . . ? C125 N6 C129 111.4(4) . . ? C121 N6 C129 106.3(3) . . ? C117 N6 C129 110.5(4) . . ? C137 N7 C145 110.9(5) . . ? C137 N7 C141 106.8(4) . . ? C145 N7 C141 110.8(4) . . ? C137 N7 C133 110.6(4) . . ? C145 N7 C133 106.9(4) . . ? C141 N7 C133 111.0(5) . . ? C161 N8 C153 107.1(3) . . ? C161 N8 C157 110.8(4) . . ? C153 N8 C157 111.0(4) . . ? C161 N8 C149 110.6(4) . . ? C153 N8 C149 111.3(4) . . ? C157 N8 C149 106.1(3) . . ? C193 N10 C189 110.9(4) . . ? C193 N10 C185 111.4(4) . . ? C189 N10 C185 106.5(4) . . ? C193 N10 C181 106.2(4) . . ? C189 N10 C181 111.0(4) . . ? C185 N10 C181 111.0(4) . . ? C165 N9 C177 111.5(4) . . ? C165 N9 C173 107.0(4) . . ? C177 N9 C173 110.2(4) . . ? C165 N9 C169 111.0(4) . . ? C177 N9 C169 106.9(4) . . ? C173 N9 C169 110.2(4) . . ? O4 C1 C4 114.8(3) . . ? O4 C1 H1A 108.6 . . ? C4 C1 H1A 108.6 . . ? O4 C1 H1B 108.6 . . ? C4 C1 H1B 108.6 . . ? H1A C1 H1B 107.5 . . ? O12 C2 C4 112.9(3) 2_657 . ? O12 C2 H2A 109.0 2_657 . ? C4 C2 H2A 109.0 . . ? O12 C2 H2B 109.0 2_657 . ? C4 C2 H2B 109.0 . . ? H2A C2 H2B 107.8 . . ? O6 C3 C4 113.7(3) 2_657 . ? O6 C3 H3A 108.8 2_657 . ? C4 C3 H3A 108.8 . . ? O6 C3 H3B 108.8 2_657 . ? C4 C3 H3B 108.8 . . ? H3A C3 H3B 107.7 . . ? N1 C4 C3 108.5(3) . . ? N1 C4 C1 102.1(3) . . ? C3 C4 C1 112.2(3) . . ? N1 C4 C2 108.8(3) . . ? C3 C4 C2 112.7(3) . . ? C1 C4 C2 111.9(3) . . ? O49 C5 N1 123.0(4) . . ? O49 C5 C6 120.9(4) . . ? N1 C5 C6 116.1(4) . . ? C7 C6 C11 119.6(4) . . ? C7 C6 C5 123.8(4) . . ? C11 C6 C5 116.5(4) . . ? C6 C7 C8 121.4(4) . . ? C6 C7 H7 119.3 . . ? C8 C7 H7 119.3 . . ? C12 C8 C9 120.1(4) . . ? C12 C8 C7 121.5(4) . . ? C9 C8 C7 118.4(4) . . ? C15 C9 C10 122.5(4) . . ? C15 C9 C8 118.6(4) . . ? C10 C9 C8 118.8(4) . . ? C11 C10 C9 121.0(4) . . ? C11 C10 H10 119.5 . . ? C9 C10 H10 119.5 . . ? C10 C11 C6 120.8(5) . . ? C10 C11 H11 119.6 . . ? C6 C11 H11 119.6 . . ? C8 C12 C13 121.5(5) . . ? C8 C12 H12 119.2 . . ? C13 C12 H12 119.2 . . ? C12 C13 C16 122.8(5) . . ? C12 C13 C14 118.8(5) . . ? C16 C13 C14 118.4(4) . . ? C15 C14 C19 122.2(5) . . ? C15 C14 C13 119.1(4) . . ? C19 C14 C13 118.6(5) . . ? C9 C15 C14 121.8(4) . . ? C9 C15 H15 119.1 . . ? C14 C15 H15 119.1 . . ? C17 C16 C13 121.3(5) . . ? C17 C16 H16 119.4 . . ? C13 C16 H16 119.4 . . ? C16 C17 C18 120.3(5) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C19 C18 C17 120.4(5) . . ? C19 C18 H18 119.8 . . ? C17 C18 H18 119.8 . . ? C18 C19 C14 120.9(5) . . ? C18 C19 H19 119.5 . . ? C14 C19 H19 119.5 . . ? O23 C20 C22 113.1(3) . . ? O23 C20 H20A 109.0 . . ? C22 C20 H20A 109.0 . . ? O23 C20 H20B 109.0 . . ? C22 C20 H20B 109.0 . . ? H20A C20 H20B 107.8 . . ? O19 C21 C22 113.9(3) 2_666 . ? O19 C21 H21A 108.8 2_666 . ? C22 C21 H21A 108.8 . . ? O19 C21 H21B 108.8 2_666 . ? C22 C21 H21B 108.8 . . ? H21A C21 H21B 107.7 . . ? N2 C22 C20 107.4(3) . . ? N2 C22 C21 107.2(3) . . ? C20 C22 C21 114.7(4) . . ? N2 C22 C23 104.2(3) . . ? C20 C22 C23 110.2(3) . . ? C21 C22 C23 112.5(4) . . ? O16 C23 C22 112.9(3) . . ? O16 C23 H23A 109.0 . . ? C22 C23 H23A 109.0 . . ? O16 C23 H23B 109.0 . . ? C22 C23 H23B 109.0 . . ? H23A C23 H23B 107.8 . . ? O50 C24 N2 122.9(4) . . ? O50 C24 C25 119.7(4) . . ? N2 C24 C25 117.5(4) . . ? C26 C25 C30 119.6(4) . . ? C26 C25 C24 124.2(4) . . ? C30 C25 C24 116.1(4) . . ? C25 C26 C27 121.0(4) . . ? C25 C26 H26 119.5 . . ? C27 C26 H26 119.5 . . ? C31 C27 C26 121.7(4) . . ? C31 C27 C28 119.4(4) . . ? C26 C27 C28 118.8(4) . . ? C34 C28 C29 122.3(4) . . ? C34 C28 C27 119.2(4) . . ? C29 C28 C27 118.4(4) . . ? C30 C29 C28 121.1(4) . . ? C30 C29 H29 119.4 . . ? C28 C29 H29 119.4 . . ? C29 C30 C25 121.0(4) . . ? C29 C30 H30 119.5 . . ? C25 C30 H30 119.5 . . ? C27 C31 C32 121.8(5) . . ? C27 C31 H31 119.1 . . ? C32 C31 H31 119.1 . . ? C31 C32 C35 122.3(5) . . ? C31 C32 C33 118.6(5) . . ? C35 C32 C33 119.1(4) . . ? C34 C33 C32 119.8(4) . . ? C34 C33 C38 122.2(4) . . ? C32 C33 C38 118.0(5) . . ? C33 C34 C28 121.1(4) . . ? C33 C34 H34 119.4 . . ? C28 C34 H34 119.4 . . ? C36 C35 C32 120.8(5) . . ? C36 C35 H35 119.6 . . ? C32 C35 H35 119.6 . . ? C35 C36 C37 120.3(5) . . ? C35 C36 H36 119.9 . . ? C37 C36 H36 119.9 . . ? C38 C37 C36 120.3(5) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C37 C38 C33 121.5(5) . . ? C37 C38 H38 119.3 . . ? C33 C38 H38 119.3 . . ? O34 C39 C41 112.7(4) . . ? O34 C39 H39A 109.1 . . ? C41 C39 H39A 109.1 . . ? O34 C39 H39B 109.1 . . ? C41 C39 H39B 109.1 . . ? H39A C39 H39B 107.8 . . ? O36 C40 C41 113.9(3) 2_556 . ? O36 C40 H40A 108.8 2_556 . ? C41 C40 H40A 108.8 . . ? O36 C40 H40B 108.8 2_556 . ? C41 C40 H40B 108.8 . . ? H40A C40 H40B 107.7 . . ? N3 C41 C39 110.4(4) . . ? N3 C41 C42 102.6(3) . . ? C39 C41 C42 110.8(4) . . ? N3 C41 C40 106.5(3) . . ? C39 C41 C40 113.9(4) . . ? C42 C41 C40 112.0(4) . . ? O31 C42 C41 114.8(3) . . ? O31 C42 H42A 108.6 . . ? C41 C42 H42A 108.6 . . ? O31 C42 H42B 108.6 . . ? C41 C42 H42B 108.6 . . ? H42A C42 H42B 107.6 . . ? O51 C43 N3 124.4(4) . . ? O51 C43 C44 120.6(4) . . ? N3 C43 C44 115.0(4) . . ? C49 C44 C45 119.3(4) . . ? C49 C44 C43 123.0(4) . . ? C45 C44 C43 117.6(4) . . ? C46 C45 C44 121.2(5) . . ? C46 C45 H45 119.4 . . ? C44 C45 H45 119.4 . . ? C45 C46 C47 121.2(5) . . ? C45 C46 H46 119.4 . . ? C47 C46 H46 119.4 . . ? C50 C47 C46 122.6(5) . . ? C50 C47 C48 119.5(5) . . ? C46 C47 C48 117.9(4) . . ? C53 C48 C49 122.1(4) . . ? C53 C48 C47 118.9(4) . . ? C49 C48 C47 118.9(4) . . ? C44 C49 C48 121.5(4) . . ? C44 C49 H49 119.3 . . ? C48 C49 H49 119.3 . . ? C51 C50 C47 121.8(5) . . ? C51 C50 H50 119.1 . . ? C47 C50 H50 119.1 . . ? C50 C51 C54 122.8(5) . . ? C50 C51 C52 119.1(4) . . ? C54 C51 C52 118.1(5) . . ? C53 C52 C57 122.8(5) . . ? C53 C52 C51 118.8(5) . . ? C57 C52 C51 118.3(5) . . ? C48 C53 C52 121.9(5) . . ? C48 C53 H53 119.1 . . ? C52 C53 H53 119.1 . . ? C55 C54 C51 121.6(6) . . ? C55 C54 H54 119.2 . . ? C51 C54 H54 119.2 . . ? C54 C55 C56 120.0(5) . . ? C54 C55 H55 120.0 . . ? C56 C55 H55 120.0 . . ? C57 C56 C55 121.1(6) . . ? C57 C56 H56 119.5 . . ? C55 C56 H56 119.5 . . ? C56 C57 C52 120.9(6) . . ? C56 C57 H57 119.5 . . ? C52 C57 H57 119.5 . . ? O41 C58 C60 113.8(4) . . ? O41 C58 H58A 108.8 . . ? C60 C58 H58A 108.8 . . ? O41 C58 H58B 108.8 . . ? C60 C58 H58B 108.8 . . ? H58A C58 H58B 107.7 . . ? O40 C59 C60 113.4(4) 2_565 . ? O40 C59 H59A 108.9 2_565 . ? C60 C59 H59A 108.9 . . ? O40 C59 H59B 108.9 2_565 . ? C60 C59 H59B 108.9 . . ? H59A C59 H59B 107.7 . . ? N4 C60 C59 107.1(4) . . ? N4 C60 C61 105.5(4) . . ? C59 C60 C61 110.9(4) . . ? N4 C60 C58 106.4(4) . . ? C59 C60 C58 112.7(4) . . ? C61 C60 C58 113.7(4) . . ? O44 C61 C60 113.5(4) . . ? O44 C61 H61A 108.9 . . ? C60 C61 H61A 108.9 . . ? O44 C61 H61B 108.9 . . ? C60 C61 H61B 108.9 . . ? H61A C61 H61B 107.7 . . ? N5 C101 C102 115.0(4) . . ? N5 C101 H10A 108.5 . . ? C102 C101 H10A 108.5 . . ? N5 C101 H10B 108.5 . . ? C102 C101 H10B 108.5 . . ? H10A C101 H10B 107.5 . . ? C101 C102 C103 111.1(5) . . ? C101 C102 H10C 109.4 . . ? C103 C102 H10C 109.4 . . ? C101 C102 H10D 109.4 . . ? C103 C102 H10D 109.4 . . ? H10C C102 H10D 108.0 . . ? C104 C103 C102 114.2(5) . . ? C104 C103 H10E 108.7 . . ? C102 C103 H10E 108.7 . . ? C104 C103 H10F 108.7 . . ? C102 C103 H10F 108.7 . . ? H10E C103 H10F 107.6 . . ? C103 C104 H10G 109.5 . . ? C103 C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? C103 C104 H10I 109.5 . . ? H10G C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? C106 C105 N5 115.3(4) . . ? C106 C105 H10J 108.4 . . ? N5 C105 H10J 108.4 . . ? C106 C105 H10K 108.4 . . ? N5 C105 H10K 108.4 . . ? H10J C105 H10K 107.5 . . ? C105 C106 C107 111.2(4) . . ? C105 C106 H10L 109.4 . . ? C107 C106 H10L 109.4 . . ? C105 C106 H10M 109.4 . . ? C107 C106 H10M 109.4 . . ? H10L C106 H10M 108.0 . . ? C106 C107 C108 111.6(5) . . ? C106 C107 H10N 109.3 . . ? C108 C107 H10N 109.3 . . ? C106 C107 H10O 109.3 . . ? C108 C107 H10O 109.3 . . ? H10N C107 H10O 108.0 . . ? C107 C108 H10P 109.5 . . ? C107 C108 H10Q 109.5 . . ? H10P C108 H10Q 109.5 . . ? C107 C108 H10R 109.5 . . ? H10P C108 H10R 109.5 . . ? H10Q C108 H10R 109.5 . . ? C110 C109 N5 115.1(4) . . ? C110 C109 H10S 108.5 . . ? N5 C109 H10S 108.5 . . ? C110 C109 H10T 108.5 . . ? N5 C109 H10T 108.5 . . ? H10S C109 H10T 107.5 . . ? C111 C110 C109 112.8(4) . . ? C111 C110 H11A 109.0 . . ? C109 C110 H11A 109.0 . . ? C111 C110 H11B 109.0 . . ? C109 C110 H11B 109.0 . . ? H11A C110 H11B 107.8 . . ? C112 C111 C110 112.6(5) . . ? C112 C111 H11C 109.1 . . ? C110 C111 H11C 109.1 . . ? C112 C111 H11D 109.1 . . ? C110 C111 H11D 109.1 . . ? H11C C111 H11D 107.8 . . ? C111 C112 H11E 109.5 . . ? C111 C112 H11F 109.5 . . ? H11E C112 H11F 109.5 . . ? C111 C112 H11G 109.5 . . ? H11E C112 H11G 109.5 . . ? H11F C112 H11G 109.5 . . ? C114 C113 N5 115.4(4) . . ? C114 C113 H11H 108.4 . . ? N5 C113 H11H 108.4 . . ? C114 C113 H11I 108.4 . . ? N5 C113 H11I 108.4 . . ? H11H C113 H11I 107.5 . . ? C113 C114 C115 111.5(5) . . ? C113 C114 H11J 109.3 . . ? C115 C114 H11J 109.3 . . ? C113 C114 H11K 109.3 . . ? C115 C114 H11K 109.3 . . ? H11J C114 H11K 108.0 . . ? C116 C115 C114 115.4(7) . . ? C116 C115 H11L 108.4 . . ? C114 C115 H11L 108.4 . . ? C116 C115 H11M 108.4 . . ? C114 C115 H11M 108.4 . . ? H11L C115 H11M 107.5 . . ? C118 C117 N6 115.6(4) . . ? C118 C117 H11Q 108.4 . . ? N6 C117 H11Q 108.4 . . ? C118 C117 H11R 108.4 . . ? N6 C117 H11R 108.4 . . ? H11Q C117 H11R 107.4 . . ? C117 C118 C119 114.0(5) . . ? C117 C118 H11S 108.7 . . ? C119 C118 H11S 108.7 . . ? C117 C118 H11T 108.7 . . ? C119 C118 H11T 108.7 . . ? H11S C118 H11T 107.6 . . ? C120 C119 C118 106.4(7) . . ? C120 C119 H11U 110.5 . . ? C118 C119 H11U 110.5 . . ? C120 C119 H11V 110.5 . . ? C118 C119 H11V 110.5 . . ? H11U C119 H11V 108.6 . . ? C119 C120 H12A 109.5 . . ? C119 C120 H12B 109.5 . . ? H12A C120 H12B 109.5 . . ? C119 C120 H12C 109.5 . . ? H12A C120 H12C 109.5 . . ? H12B C120 H12C 109.5 . . ? C122 C121 N6 115.2(4) . . ? C122 C121 H12D 108.5 . . ? N6 C121 H12D 108.5 . . ? C122 C121 H12E 108.5 . . ? N6 C121 H12E 108.5 . . ? H12D C121 H12E 107.5 . . ? C121 C122 C123 110.9(5) . . ? C121 C122 H12F 109.5 . . ? C123 C122 H12F 109.5 . . ? C121 C122 H12G 109.5 . . ? C123 C122 H12G 109.5 . . ? H12F C122 H12G 108.0 . . ? C124 C123 C122 111.9(5) . . ? C124 C123 H12H 109.2 . . ? C122 C123 H12H 109.2 . . ? C124 C123 H12I 109.2 . . ? C122 C123 H12I 109.2 . . ? H12H C123 H12I 107.9 . . ? C123 C124 H12J 109.5 . . ? C123 C124 H12K 109.5 . . ? H12J C124 H12K 109.5 . . ? C123 C124 H12L 109.5 . . ? H12J C124 H12L 109.5 . . ? H12K C124 H12L 109.5 . . ? C126 C125 N6 115.3(4) . . ? C126 C125 H12M 108.4 . . ? N6 C125 H12M 108.4 . . ? C126 C125 H12N 108.4 . . ? N6 C125 H12N 108.4 . . ? H12M C125 H12N 107.5 . . ? C127 C126 C125 112.3(5) . . ? C127 C126 H12O 109.1 . . ? C125 C126 H12O 109.1 . . ? C127 C126 H12P 109.1 . . ? C125 C126 H12P 109.1 . . ? H12O C126 H12P 107.9 . . ? C128 C127 C126 116.7(6) . . ? C128 C127 H12Q 108.1 . . ? C126 C127 H12Q 108.1 . . ? C128 C127 H12R 108.1 . . ? C126 C127 H12R 108.1 . . ? H12Q C127 H12R 107.3 . . ? C127 C128 H12S 109.5 . . ? C127 C128 H12T 109.5 . . ? H12S C128 H12T 109.5 . . ? C127 C128 H12U 109.5 . . ? H12S C128 H12U 109.5 . . ? H12T C128 H12U 109.5 . . ? C130 C129 N6 114.6(4) . . ? C130 C129 H12V 108.6 . . ? N6 C129 H12V 108.6 . . ? C130 C129 H12W 108.6 . . ? N6 C129 H12W 108.6 . . ? H12V C129 H12W 107.6 . . ? C131 C130 C129 111.8(5) . . ? C131 C130 H13A 109.3 . . ? C129 C130 H13A 109.3 . . ? C131 C130 H13B 109.3 . . ? C129 C130 H13B 109.3 . . ? H13A C130 H13B 107.9 . . ? C132 C131 C130 111.7(6) . . ? C132 C131 H13C 109.3 . . ? C130 C131 H13C 109.3 . . ? C132 C131 H13D 109.3 . . ? C130 C131 H13D 109.3 . . ? H13C C131 H13D 107.9 . . ? C131 C132 H13E 109.5 . . ? C131 C132 H13F 109.5 . . ? H13E C132 H13F 109.5 . . ? C131 C132 H13G 109.5 . . ? H13E C132 H13G 109.5 . . ? H13F C132 H13G 109.5 . . ? C134 C133 N7 116.6(5) . . ? C134 C133 H13H 108.1 . . ? N7 C133 H13H 108.1 . . ? C134 C133 H13I 108.1 . . ? N7 C133 H13I 108.1 . . ? H13H C133 H13I 107.3 . . ? C135 C134 C133 119.1(9) . . ? C135 C134 H13J 107.5 . . ? C133 C134 H13J 107.5 . . ? C135 C134 H13K 107.5 . . ? C133 C134 H13K 107.5 . . ? H13J C134 H13K 107.0 . . ? C136 C135 C134 121.7(15) . . ? C136 C135 H13L 106.9 . . ? C134 C135 H13L 106.9 . . ? C136 C135 H13M 106.9 . . ? C134 C135 H13M 106.9 . . ? H13L C135 H13M 106.7 . . ? C138 C137 N7 115.4(5) . . ? C138 C137 H13Q 108.4 . . ? N7 C137 H13Q 108.4 . . ? C138 C137 H13R 108.4 . . ? N7 C137 H13R 108.4 . . ? H13Q C137 H13R 107.5 . . ? C137 C138 C139 109.0(6) . . ? C137 C138 H13S 109.9 . . ? C139 C138 H13S 109.9 . . ? C137 C138 H13T 109.9 . . ? C139 C138 H13T 109.9 . . ? H13S C138 H13T 108.3 . . ? C140 C139 C138 111.7(7) . . ? C140 C139 H13U 109.3 . . ? C138 C139 H13U 109.3 . . ? C140 C139 H13V 109.3 . . ? C138 C139 H13V 109.3 . . ? H13U C139 H13V 107.9 . . ? C139 C140 H14A 109.5 . . ? C139 C140 H14B 109.5 . . ? H14A C140 H14B 109.5 . . ? C139 C140 H14C 109.5 . . ? H14A C140 H14C 109.5 . . ? H14B C140 H14C 109.5 . . ? C142 C141 N7 115.2(5) . . ? C142 C141 H14D 108.5 . . ? N7 C141 H14D 108.5 . . ? C142 C141 H14E 108.5 . . ? N7 C141 H14E 108.5 . . ? H14D C141 H14E 107.5 . . ? C141 C142 C143 111.6(5) . . ? C141 C142 H14F 109.3 . . ? C143 C142 H14F 109.3 . . ? C141 C142 H14G 109.3 . . ? C143 C142 H14G 109.3 . . ? H14F C142 H14G 108.0 . . ? C142 C143 C144 112.0(6) . . ? C142 C143 H14H 109.2 . . ? C144 C143 H14H 109.2 . . ? C142 C143 H14I 109.2 . . ? C144 C143 H14I 109.2 . . ? H14H C143 H14I 107.9 . . ? C143 C144 H14J 109.5 . . ? C143 C144 H14K 109.5 . . ? H14J C144 H14K 109.5 . . ? C143 C144 H14L 109.5 . . ? H14J C144 H14L 109.5 . . ? H14K C144 H14L 109.5 . . ? C146 C145 N7 115.4(5) . . ? C146 C145 H14M 108.4 . . ? N7 C145 H14M 108.4 . . ? C146 C145 H14N 108.4 . . ? N7 C145 H14N 108.4 . . ? H14M C145 H14N 107.5 . . ? C145 C146 C147 107.9(6) . . ? C145 C146 H14O 110.1 . . ? C147 C146 H14O 110.1 . . ? C145 C146 H14P 110.1 . . ? C147 C146 H14P 110.1 . . ? H14O C146 H14P 108.4 . . ? C148 C147 C146 110.4(8) . . ? C148 C147 H14Q 109.6 . . ? C146 C147 H14Q 109.6 . . ? C148 C147 H14R 109.6 . . ? C146 C147 H14R 109.6 . . ? H14Q C147 H14R 108.1 . . ? C147 C148 H14S 109.5 . . ? C147 C148 H14T 109.5 . . ? H14S C148 H14T 109.5 . . ? C147 C148 H14U 109.5 . . ? H14S C148 H14U 109.5 . . ? H14T C148 H14U 109.5 . . ? C150 C149 N8 114.9(4) . . ? C150 C149 H14V 108.5 . . ? N8 C149 H14V 108.5 . . ? C150 C149 H14W 108.5 . . ? N8 C149 H14W 108.5 . . ? H14V C149 H14W 107.5 . . ? C151 C150 C149 109.7(4) . . ? C151 C150 H15A 109.7 . . ? C149 C150 H15A 109.7 . . ? C151 C150 H15B 109.7 . . ? C149 C150 H15B 109.7 . . ? H15A C150 H15B 108.2 . . ? C150 C151 C152 112.3(5) . . ? C150 C151 H15C 109.1 . . ? C152 C151 H15C 109.1 . . ? C150 C151 H15D 109.1 . . ? C152 C151 H15D 109.1 . . ? H15C C151 H15D 107.9 . . ? C151 C152 H15E 109.5 . . ? C151 C152 H15F 109.5 . . ? H15E C152 H15F 109.5 . . ? C151 C152 H15G 109.5 . . ? H15E C152 H15G 109.5 . . ? H15F C152 H15G 109.5 . . ? N8 C153 C154 113.5(5) . . ? N8 C153 H15H 108.9 . . ? C154 C153 H15H 108.9 . . ? N8 C153 H15I 108.9 . . ? C154 C153 H15I 108.9 . . ? H15H C153 H15I 107.7 . . ? C155 C154 C153 113.9(6) . . ? C155 C154 H15J 108.8 . . ? C153 C154 H15J 108.8 . . ? C155 C154 H15K 108.8 . . ? C153 C154 H15K 108.8 . . ? H15J C154 H15K 107.7 . . ? C154 C155 C156 109.3(8) . . ? C154 C155 H15L 109.8 . . ? C156 C155 H15L 109.8 . . ? C154 C155 H15M 109.8 . . ? C156 C155 H15M 109.8 . . ? H15L C155 H15M 108.3 . . ? C155 C156 H15N 109.5 . . ? C155 C156 H15O 109.5 . . ? H15N C156 H15O 109.5 . . ? C155 C156 H15P 109.5 . . ? H15N C156 H15P 109.5 . . ? H15O C156 H15P 109.5 . . ? C158 C157 N8 116.2(4) . . ? C158 C157 H15Q 108.2 . . ? N8 C157 H15Q 108.2 . . ? C158 C157 H15R 108.2 . . ? N8 C157 H15R 108.2 . . ? H15Q C157 H15R 107.4 . . ? C157 C158 C159 109.9(4) . . ? C157 C158 H15S 109.7 . . ? C159 C158 H15S 109.7 . . ? C157 C158 H15T 109.7 . . ? C159 C158 H15T 109.7 . . ? H15S C158 H15T 108.2 . . ? C160 C159 C158 113.2(4) . . ? C160 C159 H15U 108.9 . . ? C158 C159 H15U 108.9 . . ? C160 C159 H15V 108.9 . . ? C158 C159 H15V 108.9 . . ? H15U C159 H15V 107.8 . . ? C159 C160 H16A 109.5 . . ? C159 C160 H16B 109.5 . . ? H16A C160 H16B 109.5 . . ? C159 C160 H16C 109.5 . . ? H16A C160 H16C 109.5 . . ? H16B C160 H16C 109.5 . . ? N8 C161 C162 116.2(4) . . ? N8 C161 H16D 108.2 . . ? C162 C161 H16D 108.2 . . ? N8 C161 H16E 108.2 . . ? C162 C161 H16E 108.2 . . ? H16D C161 H16E 107.4 . . ? C163 C162 C161 110.3(4) . . ? C163 C162 H16F 109.6 . . ? C161 C162 H16F 109.6 . . ? C163 C162 H16G 109.6 . . ? C161 C162 H16G 109.6 . . ? H16F C162 H16G 108.1 . . ? C162 C163 C164 113.7(5) . . ? C162 C163 H16H 108.8 . . ? C164 C163 H16H 108.8 . . ? C162 C163 H16I 108.8 . . ? C164 C163 H16I 108.8 . . ? H16H C163 H16I 107.7 . . ? C163 C164 H16J 109.5 . . ? C163 C164 H16K 109.5 . . ? H16J C164 H16K 109.5 . . ? C163 C164 H16L 109.5 . . ? H16J C164 H16L 109.5 . . ? H16K C164 H16L 109.5 . . ? N9 C165 C166 115.3(4) . . ? N9 C165 H16M 108.4 . . ? C166 C165 H16M 108.4 . . ? N9 C165 H16N 108.4 . . ? C166 C165 H16N 108.4 . . ? H16M C165 H16N 107.5 . . ? C167 C166 C165 113.3(6) . . ? C167 C166 H16O 108.9 . . ? C165 C166 H16O 108.9 . . ? C167 C166 H16P 108.9 . . ? C165 C166 H16P 108.9 . . ? H16O C166 H16P 107.7 . . ? C168 C167 C166 115.1(8) . . ? C168 C167 H16Q 108.5 . . ? C166 C167 H16Q 108.5 . . ? C168 C167 H16R 108.5 . . ? C166 C167 H16R 108.5 . . ? H16Q C167 H16R 107.5 . . ? C167 C168 H16S 109.5 . . ? C167 C168 H16T 109.5 . . ? H16S C168 H16T 109.5 . . ? C167 C168 H16U 109.5 . . ? H16S C168 H16U 109.5 . . ? H16T C168 H16U 109.5 . . ? C170 C169 N9 115.0(5) . . ? C170 C169 H16V 108.5 . . ? N9 C169 H16V 108.5 . . ? C170 C169 H16W 108.5 . . ? N9 C169 H16W 108.5 . . ? H16V C169 H16W 107.5 . . ? C171 C170 C169 115.6(6) . . ? C171 C170 H17A 108.4 . . ? C169 C170 H17A 108.4 . . ? C171 C170 H17B 108.4 . . ? C169 C170 H17B 108.4 . . ? H17A C170 H17B 107.4 . . ? C170 C171 C172 117.6(7) . . ? C170 C171 H17C 107.9 . . ? C172 C171 H17C 107.9 . . ? C170 C171 H17D 107.9 . . ? C172 C171 H17D 107.9 . . ? H17C C171 H17D 107.2 . . ? C171 C172 H17E 109.5 . . ? C171 C172 H17F 109.5 . . ? H17E C172 H17F 109.5 . . ? C171 C172 H17G 109.5 . . ? H17E C172 H17G 109.5 . . ? H17F C172 H17G 109.5 . . ? C174 C173 N9 116.6(4) . . ? C174 C173 H17H 108.1 . . ? N9 C173 H17H 108.1 . . ? C174 C173 H17I 108.1 . . ? N9 C173 H17I 108.1 . . ? H17H C173 H17I 107.3 . . ? C173 C174 C175 110.9(4) . . ? C173 C174 H17J 109.5 . . ? C175 C174 H17J 109.5 . . ? C173 C174 H17K 109.5 . . ? C175 C174 H17K 109.5 . . ? H17J C174 H17K 108.1 . . ? C176 C175 C174 114.4(5) . . ? C176 C175 H17L 108.6 . . ? C174 C175 H17L 108.6 . . ? C176 C175 H17M 108.6 . . ? C174 C175 H17M 108.6 . . ? H17L C175 H17M 107.6 . . ? C175 C176 H17N 109.5 . . ? C175 C176 H17O 109.5 . . ? H17N C176 H17O 109.5 . . ? C175 C176 H17P 109.5 . . ? H17N C176 H17P 109.5 . . ? H17O C176 H17P 109.5 . . ? N9 C177 C178 114.4(4) . . ? N9 C177 H17Q 108.7 . . ? C178 C177 H17Q 108.7 . . ? N9 C177 H17R 108.7 . . ? C178 C177 H17R 108.7 . . ? H17Q C177 H17R 107.6 . . ? C177 C178 C179 112.2(6) . . ? C177 C178 H17S 109.2 . . ? C179 C178 H17S 109.2 . . ? C177 C178 H17T 109.2 . . ? C179 C178 H17T 109.2 . . ? H17S C178 H17T 107.9 . . ? C180 C179 C178 114.1(7) . . ? C180 C179 H17U 108.7 . . ? C178 C179 H17U 108.7 . . ? C180 C179 H17V 108.7 . . ? C178 C179 H17V 108.7 . . ? H17U C179 H17V 107.6 . . ? C179 C180 H18A 109.5 . . ? C179 C180 H18B 109.5 . . ? H18A C180 H18B 109.5 . . ? C179 C180 H18C 109.5 . . ? H18A C180 H18C 109.5 . . ? H18B C180 H18C 109.5 . . ? C182 C181 N10 116.4(4) . . ? C182 C181 H18D 108.2 . . ? N10 C181 H18D 108.2 . . ? C182 C181 H18E 108.2 . . ? N10 C181 H18E 108.2 . . ? H18D C181 H18E 107.3 . . ? C181 C182 C183 110.5(5) . . ? C181 C182 H18F 109.6 . . ? C183 C182 H18F 109.6 . . ? C181 C182 H18G 109.6 . . ? C183 C182 H18G 109.6 . . ? H18F C182 H18G 108.1 . . ? C182 C183 C184 112.9(5) . . ? C182 C183 H18H 109.0 . . ? C184 C183 H18H 109.0 . . ? C182 C183 H18I 109.0 . . ? C184 C183 H18I 109.0 . . ? H18H C183 H18I 107.8 . . ? C183 C184 H18J 109.5 . . ? C183 C184 H18K 109.5 . . ? H18J C184 H18K 109.5 . . ? C183 C184 H18L 109.5 . . ? H18J C184 H18L 109.5 . . ? H18K C184 H18L 109.5 . . ? C186 C185 N10 115.9(4) . . ? C186 C185 H18M 108.3 . . ? N10 C185 H18M 108.3 . . ? C186 C185 H18N 108.3 . . ? N10 C185 H18N 108.3 . . ? H18M C185 H18N 107.4 . . ? C187 C186 C185 110.5(4) . . ? C187 C186 H18O 109.6 . . ? C185 C186 H18O 109.6 . . ? C187 C186 H18P 109.6 . . ? C185 C186 H18P 109.6 . . ? H18O C186 H18P 108.1 . . ? C186 C187 C188 113.5(5) . . ? C186 C187 H18Q 108.9 . . ? C188 C187 H18Q 108.9 . . ? C186 C187 H18R 108.9 . . ? C188 C187 H18R 108.9 . . ? H18Q C187 H18R 107.7 . . ? C187 C188 H18S 109.5 . . ? C187 C188 H18T 109.5 . . ? H18S C188 H18T 109.5 . . ? C187 C188 H18U 109.5 . . ? H18S C188 H18U 109.5 . . ? H18T C188 H18U 109.5 . . ? C190 C189 N10 114.5(4) . . ? C190 C189 H18V 108.6 . . ? N10 C189 H18V 108.6 . . ? C190 C189 H18W 108.6 . . ? N10 C189 H18W 108.6 . . ? H18V C189 H18W 107.6 . . ? C191 C190 C189 113.3(5) . . ? C191 C190 H19A 108.9 . . ? C189 C190 H19A 108.9 . . ? C191 C190 H19B 108.9 . . ? C189 C190 H19B 108.9 . . ? H19A C190 H19B 107.7 . . ? C190 C191 C192 111.8(5) . . ? C190 C191 H19C 109.3 . . ? C192 C191 H19C 109.3 . . ? C190 C191 H19D 109.3 . . ? C192 C191 H19D 109.3 . . ? H19C C191 H19D 107.9 . . ? C191 C192 H19E 109.5 . . ? C191 C192 H19F 109.5 . . ? H19E C192 H19F 109.5 . . ? C191 C192 H19G 109.5 . . ? H19E C192 H19G 109.5 . . ? H19F C192 H19G 109.5 . . ? C194 C193 N10 115.6(4) . . ? C194 C193 H19H 108.4 . . ? N10 C193 H19H 108.4 . . ? C194 C193 H19I 108.4 . . ? N10 C193 H19I 108.4 . . ? H19H C193 H19I 107.4 . . ? C193 C194 C195 109.0(6) . . ? C193 C194 H19J 109.9 . . ? C195 C194 H19J 109.9 . . ? C193 C194 H19K 109.9 . . ? C195 C194 H19K 109.9 . . ? H19J C194 H19K 108.3 . . ? C196 C195 C194 110.9(8) . . ? C196 C195 H19L 109.5 . . ? C194 C195 H19L 109.5 . . ? C196 C195 H19M 109.5 . . ? C194 C195 H19M 109.5 . . ? H19L C195 H19M 108.0 . . ? C195 C196 H19N 109.5 . . ? C195 C196 H19O 109.5 . . ? H19N C196 H19O 109.5 . . ? C195 C196 H19P 109.5 . . ? H19N C196 H19P 109.5 . . ? H19O C196 H19P 109.5 . . ? N11 C201 C202 178.3(6) . . ? C201 C202 H20C 109.5 . . ? C201 C202 H20D 109.5 . . ? H20C C202 H20D 109.5 . . ? C201 C202 H20E 109.5 . . ? H20C C202 H20E 109.5 . . ? H20D C202 H20E 109.5 . . ? N12 C203 C204 178.8(7) . . ? C203 C204 H20F 109.5 . . ? C203 C204 H20G 109.5 . . ? H20F C204 H20G 109.5 . . ? C203 C204 H20H 109.5 . . ? H20F C204 H20H 109.5 . . ? H20G C204 H20H 109.5 . . ? N13 C205 C206 178.7(7) . . ? C205 C206 H20I 109.5 . . ? C205 C206 H20J 109.5 . . ? H20I C206 H20J 109.5 . . ? C205 C206 H20K 109.5 . . ? H20I C206 H20K 109.5 . . ? H20J C206 H20K 109.5 . . ? N14 C207 C208 177.9(8) . . ? C207 C208 H20L 109.5 . . ? C207 C208 H20M 109.5 . . ? H20L C208 H20M 109.5 . . ? C207 C208 H20N 109.5 . . ? H20L C208 H20N 109.5 . . ? H20M C208 H20N 109.5 . . ? N15 C209 C210 178.1(9) . . ? C209 C210 H21C 109.5 . . ? C209 C210 H21D 109.5 . . ? H21C C210 H21D 109.5 . . ? C209 C210 H21E 109.5 . . ? H21C C210 H21E 109.5 . . ? H21D C210 H21E 109.5 . . ? N16 C211 C212 170.5(15) . . ? C211 C212 H21F 109.5 . . ? C211 C212 H21G 109.5 . . ? H21F C212 H21G 109.5 . . ? C211 C212 H21H 109.5 . . ? H21F C212 H21H 109.5 . . ? H21G C212 H21H 109.5 . . ? N17 C213 C214 177.0(16) . . ? N18 C215 C216 156(4) . . ? N20' C218 C219 176(2) . . ? C65 C69 C70 120.0 . . ? C66 C65 C69 120.0 . . ? C66 C65 C64 119.2(7) . . ? C69 C65 C64 120.7(7) . . ? C65 C66 C72 120.0 . . ? C65 C66 C67 120.6(7) . . ? C72 C66 C67 118.8(7) . . ? C71 C72 C66 120.0 . . ? C70 C71 C72 120.0 . . ? C70 C71 C76 120.0 . . ? C72 C71 C76 120.0 . . ? C71 C70 C73 120.0 . . ? C71 C70 C69 120.0 . . ? C73 C70 C69 120.0 . . ? C74 C73 C70 120.0 . . ? C73 C74 C75 120.0 . . ? C76 C75 C74 120.0 . . ? C75 C76 C71 120.0 . . ? O52 C62 N4 122.7(9) . . ? O52 C62 C63 117.8(9) . . ? N4 C62 C63 119.4(8) . . ? C64 C63 C68 118.3(13) . . ? C64 C63 C62 117.9(10) . . ? C68 C63 C62 123.8(11) . . ? C63 C64 C65 120.8(11) . . ? C68 C67 C66 115.6(11) . . ? C63 C68 C67 124.5(13) . . ? C65' C69' C70' 120.0 . . ? C69' C65' C66' 120.0 . . ? C69' C65' C64' 118.4(10) . . ? C66' C65' C64' 121.6(10) . . ? C65' C66' C72' 120.0 . . ? C65' C66' C67' 121.4(11) . . ? C72' C66' C67' 117.5(11) . . ? C66' C72' C71' 120.0 . . ? C70' C71' C72' 120.0 . . ? C70' C71' C76' 120.0 . . ? C72' C71' C76' 120.0 . . ? C73' C70' C71' 120.0 . . ? C73' C70' C69' 120.0 . . ? C71' C70' C69' 120.0 . . ? C74' C73' C70' 120.0 . . ? C75' C74' C73' 120.0 . . ? C76' C75' C74' 120.0 . . ? C75' C76' C71' 120.0 . . ? O52' C62' C63' 115.5(14) . . ? C64' C63' C68' 125.5(19) . . ? C64' C63' C62' 114.8(15) . . ? C68' C63' C62' 118.9(16) . . ? C63' C64' C65' 114.3(16) . . ? C68' C67' C66' 114.6(16) . . ? C63' C68' C67' 120.4(19) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.38 _refine_diff_density_min -1.28 _refine_diff_density_rms 0.09 _database_code_depnum_ccdc_archive 'CCDC 943251' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_nft141 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80 H153 Mn Mo6 N8 O28' _chemical_formula_weight 2305.68 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 27.455(3) _cell_length_b 29.007(3) _cell_length_c 24.974(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.450(5) _cell_angle_gamma 90.00 _cell_volume 19829(3) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 9539 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 28.4 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas none _exptl_crystal_density_diffrn 1.545 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 9520 _exptl_absorpt_coefficient_mu 0.932 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8884 _exptl_absorpt_correction_T_max 0.9726 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'ApexII Quasar CCD' _diffrn_measurement_method '\w & \p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 287148 _diffrn_reflns_av_R_equivalents 0.0582 _diffrn_reflns_av_sigmaI/netI 0.0349 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 35 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.02 _diffrn_reflns_theta_max 26.00 _reflns_number_total 38952 _reflns_number_gt 31801 _reflns_threshold_expression >2sigma(I) _computing_data_collection Apex2 _computing_cell_refinement Apex2 _computing_data_reduction Apex2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Diamond3 _computing_publication_material WinGX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+309.6055P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.000036(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 38952 _refine_ls_number_parameters 1854 _refine_ls_number_restraints 63 _refine_ls_R_factor_all 0.0924 _refine_ls_R_factor_gt 0.0802 _refine_ls_wR_factor_ref 0.1843 _refine_ls_wR_factor_gt 0.1796 _refine_ls_goodness_of_fit_ref 1.170 _refine_ls_restrained_S_all 1.171 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mo1 Mo 0.73097(3) 0.86320(2) 0.11238(3) 0.02428(15) Uani 1 1 d . . . Mo2 Mo 0.66663(2) 0.93995(2) 0.17888(3) 0.02059(14) Uani 1 1 d . . . Mo3 Mo 0.68911(2) 0.95139(2) 0.31247(3) 0.02257(15) Uani 1 1 d . . . Mo4 Mo 0.77507(3) 0.88709(2) 0.37977(3) 0.02410(15) Uani 1 1 d . . . Mo5 Mo 0.83901(2) 0.81030(2) 0.31394(2) 0.02123(14) Uani 1 1 d . . . Mo6 Mo 0.81638(2) 0.79881(2) 0.18041(3) 0.02200(15) Uani 1 1 d . . . Mo7 Mo 0.18217(3) 0.80440(2) 0.17342(3) 0.02344(15) Uani 1 1 d . . . Mo8 Mo 0.18118(2) 0.79944(2) 0.30765(3) 0.02189(15) Uani 1 1 d . . . Mo9 Mo 0.25306(3) 0.87174(2) 0.38266(2) 0.02289(15) Uani 1 1 d . . . Mo10 Mo 0.32198(2) 0.94938(2) 0.32354(3) 0.02182(15) Uani 1 1 d . . . Mo11 Mo 0.32328(2) 0.95351(2) 0.18943(3) 0.02263(15) Uani 1 1 d . . . Mo12 Mo 0.25139(3) 0.88166(2) 0.11356(3) 0.02539(16) Uani 1 1 d . . . Mn1 Mn 0.75272(4) 0.87523(4) 0.24614(4) 0.0154(2) Uani 1 1 d . . . Mn2 Mn 0.25221(4) 0.87677(4) 0.24828(4) 0.0156(2) Uani 1 1 d . . . O1 O 0.75383(19) 0.80524(19) 0.1405(2) 0.0254(12) Uani 1 1 d . . . O2 O 0.7705(2) 0.8744(2) 0.0650(2) 0.0397(15) Uani 1 1 d . . . O3 O 0.6784(2) 0.8453(2) 0.0781(3) 0.0388(15) Uani 1 1 d . . . O4 O 0.79291(19) 0.87602(18) 0.1831(2) 0.0230(11) Uani 1 1 d . . . O5 O 0.7155(2) 0.92573(19) 0.1305(2) 0.0252(12) Uani 1 1 d . . . O6 O 0.6148(2) 0.9214(2) 0.1441(2) 0.0298(13) Uani 1 1 d . . . O7 O 0.6663(2) 0.9983(2) 0.1709(2) 0.0335(13) Uani 1 1 d . . . O8 O 0.64764(18) 0.93262(18) 0.2511(2) 0.0227(11) Uani 1 1 d . . . O9 O 0.73807(18) 0.94149(18) 0.2397(2) 0.0211(11) Uani 1 1 d . . . O10 O 0.6895(2) 1.0096(2) 0.3050(3) 0.0371(14) Uani 1 1 d . . . O11 O 0.6501(2) 0.9409(2) 0.3608(2) 0.0328(13) Uani 1 1 d . . . O12 O 0.7520(2) 0.94534(19) 0.3522(2) 0.0262(12) Uani 1 1 d . . . O13 O 0.7363(2) 0.8763(2) 0.4282(2) 0.0383(15) Uani 1 1 d . . . O14 O 0.8275(2) 0.9051(2) 0.4134(3) 0.0412(16) Uani 1 1 d . . . O15 O 0.78978(19) 0.82499(18) 0.36231(19) 0.0223(11) Uani 1 1 d . . . O16 O 0.8393(2) 0.7517(2) 0.3213(2) 0.0329(13) Uani 1 1 d . . . O17 O 0.8905(2) 0.8290(2) 0.3491(2) 0.0325(13) Uani 1 1 d . . . O18 O 0.81069(19) 0.88619(18) 0.2974(2) 0.0232(11) Uani 1 1 d . . . O19 O 0.85787(19) 0.81763(18) 0.2423(2) 0.0222(11) Uani 1 1 d . . . O20 O 0.8155(2) 0.74079(19) 0.1882(2) 0.0314(13) Uani 1 1 d . . . O21 O 0.8558(2) 0.8093(2) 0.1325(2) 0.0313(13) Uani 1 1 d . . . O22 O 0.71308(18) 0.87460(17) 0.3101(2) 0.0209(11) Uani 1 1 d . . . O23 O 0.69482(18) 0.86403(17) 0.1955(2) 0.0207(11) Uani 1 1 d . . . O24 O 0.76734(18) 0.80907(18) 0.2528(2) 0.0208(11) Uani 1 1 d . . . O25 O 0.2366(2) 0.81932(19) 0.1336(2) 0.0277(12) Uani 1 1 d . . . O26 O 0.1338(2) 0.8171(2) 0.1294(2) 0.0361(15) Uani 1 1 d . . . O27 O 0.15009(19) 0.81367(19) 0.2383(2) 0.0241(11) Uani 1 1 d . . . O28 O 0.24267(18) 0.81095(17) 0.2447(2) 0.0202(11) Uani 1 1 d . . . O29 O 0.1887(2) 0.7459(2) 0.1717(2) 0.0366(15) Uani 1 1 d . . . O30 O 0.1341(2) 0.8094(2) 0.3464(2) 0.0321(13) Uani 1 1 d . . . O31 O 0.1867(2) 0.7408(2) 0.3041(2) 0.0358(14) Uani 1 1 d . . . O32 O 0.2376(2) 0.81056(19) 0.3565(2) 0.0251(12) Uani 1 1 d . . . O33 O 0.2075(2) 0.8826(2) 0.4235(2) 0.0373(15) Uani 1 1 d . . . O34 O 0.3025(2) 0.8580(2) 0.4248(2) 0.0353(14) Uani 1 1 d . . . O35 O 0.20103(18) 0.87752(17) 0.3048(2) 0.0212(11) Uani 1 1 d . . . O36 O 0.30273(18) 0.87158(17) 0.3089(2) 0.0204(11) Uani 1 1 d . . . O37 O 0.2674(2) 0.93385(18) 0.36336(19) 0.0225(11) Uani 1 1 d . . . O38 O 0.3700(2) 0.9376(2) 0.3691(2) 0.0322(13) Uani 1 1 d . . . O39 O 0.3149(2) 1.00763(19) 0.3250(2) 0.0336(14) Uani 1 1 d . . . O40 O 0.35406(18) 0.93968(18) 0.2589(2) 0.0219(11) Uani 1 1 d . . . O41 O 0.3705(2) 0.9436(2) 0.1507(2) 0.0328(13) Uani 1 1 d . . . O42 O 0.3189(2) 1.0118(2) 0.1931(2) 0.0332(13) Uani 1 1 d . . . O43 O 0.26177(18) 0.94266(17) 0.2518(2) 0.0193(10) Uani 1 1 d . . . O44 O 0.2668(2) 0.94239(18) 0.1403(2) 0.0249(12) Uani 1 1 d . . . O45 O 0.30327(19) 0.87552(18) 0.1930(2) 0.0230(11) Uani 1 1 d . . . O46 O 0.2971(2) 0.8709(2) 0.0732(2) 0.0381(15) Uani 1 1 d . . . O47 O 0.2021(2) 0.8951(2) 0.0710(2) 0.0395(15) Uani 1 1 d . . . O48 O 0.20174(19) 0.88158(18) 0.1883(2) 0.0233(11) Uani 1 1 d . . . O49 O 0.9317(5) 0.9374(4) 0.2233(5) 0.037(3) Uiso 0.50 1 d P . . O50 O 0.0666(4) 0.9389(4) 0.2316(5) 0.035(3) Uiso 0.50 1 d P . . O51 O 0.4396(5) 0.8180(4) 0.2686(5) 0.037(3) Uiso 0.50 1 d P . . O52 O 0.5749(4) 0.8135(4) 0.2701(5) 0.034(3) Uiso 0.50 1 d P . . O53 O 0.1904(6) 0.9244(5) 0.7929(6) 0.055(4) Uiso 0.50 1 d P . . O54 O 0.8143(6) 0.9262(5) 0.7410(6) 0.055(4) Uiso 0.50 1 d P . . O55 O 0.9131(11) 1.0142(11) 0.3282(13) 0.108(9) Uiso 0.40 1 d P . . O56 O 0.8627(8) 0.9595(8) 0.8520(9) 0.065(5) Uiso 0.40 1 d P . . O57 O 0.509(3) 0.702(3) 0.130(3) 0.12(3) Uiso 0.15 1 d PD . . O53' O 0.3211(5) 0.8216(5) 0.7490(6) 0.050(4) Uiso 0.50 1 d P A 2 O54' O 0.6968(6) 0.8209(5) 0.7953(6) 0.054(4) Uiso 0.50 1 d P B 2 O55' O 0.988(3) 1.046(3) 0.360(3) 0.11(2) Uiso 0.15 1 d P C 2 O56' O 0.9734(19) 0.9915(18) 0.969(2) 0.084(14) Uiso 0.20 1 d P D 2 N1 N 0.8635(3) 0.9826(2) 0.2215(3) 0.0347(17) Uani 1 1 d . E 1 H1 H 0.8523 1.0110 0.2176 0.042 Uiso 1 1 calc R E 1 N2 N 0.6423(2) 0.7682(2) 0.2736(3) 0.0281(15) Uani 1 1 d . E 2 H2 H 0.6530 0.7397 0.2772 0.034 Uiso 1 1 calc R E 2 N3 N 0.3733(3) 0.7754(3) 0.2531(3) 0.0360(17) Uani 1 1 d . F 1 H3 H 0.3635 0.7473 0.2445 0.043 Uiso 1 1 calc R F 1 N4 N 0.1312(3) 0.9779(3) 0.2444(3) 0.0386(18) Uani 1 1 d . G 2 H4 H 0.1424 1.0059 0.2510 0.046 Uiso 1 1 calc R G 2 N5 N 0.2942(4) 0.9906(3) 0.5072(3) 0.061(3) Uani 1 1 d . H 1 N6 N 0.5073(3) 0.9547(3) 0.2989(3) 0.0376(18) Uani 1 1 d . I 1 N7 N 0.6786(4) 0.9941(3) -0.0021(3) 0.055(2) Uani 1 1 d . J 1 N8 N 0.1895(5) 0.7529(4) -0.0061(4) 0.071(3) Uani 1 1 d . K 1 N9 N 0.8028(4) 0.7647(4) 0.5025(4) 0.074(4) Uani 1 1 d . L 1 N10 N 0.9997(3) 0.7969(3) 0.2023(3) 0.0411(19) Uani 1 1 d D M 1 N11 N 0.2559(4) 0.8740(3) 0.7685(4) 0.057(3) Uani 1 1 d . N 1 N12 N 0.7570(3) 0.8716(3) 0.7673(4) 0.047(2) Uani 1 1 d . O 1 N13 N 0.9433(7) 1.0068(8) 0.4122(9) 0.049(5) Uiso 0.40 1 d PD P 1 N14 N 0.8823(10) 0.9795(10) 0.9358(11) 0.067(7) Uiso 0.40 1 d P Q 1 N15 N 0.5661(13) 0.7304(13) 0.1072(12) 0.074(10) Uiso 0.30 1 d PD R 1 C1 C 0.8277(3) 0.9456(3) 0.2293(3) 0.0271(17) Uani 1 1 d . E 1 C2 C 0.8276(3) 0.9130(3) 0.1819(3) 0.0281(17) Uani 1 1 d . E 1 H2A H 0.8205 0.9309 0.1484 0.034 Uiso 1 1 calc R E 1 H2B H 0.8607 0.8996 0.1807 0.034 Uiso 1 1 calc R E 1 C3 C 0.8430(3) 0.9220(3) 0.2832(3) 0.0273(17) Uani 1 1 d . E 1 H3A H 0.8761 0.9089 0.2814 0.033 Uiso 1 1 calc R E 1 H3B H 0.8449 0.9456 0.3119 0.033 Uiso 1 1 calc R E 1 C4 C 0.7785(3) 0.9714(3) 0.2314(3) 0.0252(16) Uani 1 1 d . E 1 H4A H 0.7817 0.9944 0.2608 0.030 Uiso 1 1 calc R E 1 H4B H 0.7715 0.9884 0.1973 0.030 Uiso 1 1 calc R E 1 C5 C 0.9120(6) 0.9761(6) 0.2198(6) 0.026(3) Uiso 0.50 1 d P E 1 C5' C 0.0865(6) 0.9768(5) 0.2355(6) 0.024(3) Uiso 0.50 1 d P G 2 C6 C 0.9241(2) 1.0621(2) 0.1981(4) 0.028(3) Uiso 0.50 1 d PG E 1 H6 H 0.8899 1.0673 0.1982 0.034 Uiso 0.50 1 calc PR E 1 C7 C 0.9434(3) 1.0190(2) 0.2115(4) 0.032(4) Uiso 0.50 1 d PG E 1 C8 C 0.9934(3) 1.0114(2) 0.2114(4) 0.027(3) Uiso 0.50 1 d PG E 1 H8 H 1.0066 0.9819 0.2205 0.032 Uiso 0.50 1 calc PR E 1 C9 C 1.0241(2) 1.0469(2) 0.1978(4) 0.036(4) Uiso 0.50 1 d PG E 1 H9 H 1.0582 1.0418 0.1977 0.043 Uiso 0.50 1 calc PR E 1 C10 C 1.0047(2) 1.0901(2) 0.1844(3) 0.029(4) Uiso 0.50 1 d PG E 1 C11 C 0.9548(2) 1.0977(2) 0.1845(3) 0.029(3) Uiso 0.50 1 d PG E 1 C12 C 0.9354(3) 1.1408(2) 0.1711(4) 0.030(4) Uiso 0.50 1 d PG E 1 H12 H 0.9013 1.1460 0.1712 0.037 Uiso 0.50 1 calc PR E 1 C13 C 0.9661(3) 1.1764(2) 0.1575(4) 0.023(3) Uiso 0.50 1 d PGD E 1 C14 C 1.0161(3) 1.1688(2) 0.1574(4) 0.035(5) Uiso 0.50 1 d PGD E 1 C15 C 1.0354(2) 1.1256(3) 0.1708(4) 0.035(4) Uiso 0.50 1 d PG E 1 H15 H 1.0696 1.1205 0.1707 0.042 Uiso 0.50 1 calc PR E 1 C16 C 1.0456(8) 1.2052(7) 0.1392(11) 0.039(6) Uiso 0.50 1 d PD E 1 H16 H 1.0796 1.1998 0.1377 0.047 Uiso 0.50 1 calc PR E 1 C17 C 1.0268(7) 1.2482(6) 0.1237(8) 0.031(5) Uiso 0.50 1 d PD E 1 H17 H 1.0473 1.2720 0.1120 0.037 Uiso 0.50 1 calc PR E 1 C18 C 0.9763(7) 1.2550(6) 0.1260(8) 0.032(4) Uiso 0.50 1 d PD E 1 H18 H 0.9624 1.2837 0.1149 0.038 Uiso 0.50 1 calc PR E 1 C19 C 0.9463(6) 1.2207(5) 0.1441(7) 0.022(4) Uiso 0.50 1 d PD E 1 H19 H 0.9126 1.2267 0.1474 0.027 Uiso 0.50 1 calc PR E 1 C6' C 0.0726(2) 1.0596(2) 0.2049(4) 0.028(3) Uiso 0.50 1 d PG G 2 H6' H 0.1058 1.0612 0.1966 0.033 Uiso 0.50 1 calc PR G 2 C7' C 0.0552(3) 1.0201(2) 0.2284(4) 0.027(3) Uiso 0.50 1 d PG G 2 C8' C 0.0067(3) 1.0177(2) 0.2406(4) 0.035(4) Uiso 0.50 1 d PG G 2 H8' H -0.0052 0.9906 0.2566 0.042 Uiso 0.50 1 calc PR G 2 C9' C -0.0244(3) 1.0548(3) 0.2292(4) 0.042(4) Uiso 0.50 1 d PG G 2 H9' H -0.0575 1.0531 0.2375 0.051 Uiso 0.50 1 calc PR G 2 C10' C -0.0070(2) 1.0943(2) 0.2057(3) 0.030(4) Uiso 0.50 1 d PG G 2 C11' C 0.0415(2) 1.0967(2) 0.1935(2) 0.026(3) Uiso 0.50 1 d PG G 2 C12' C 0.0589(3) 1.1363(2) 0.1700(4) 0.030(4) Uiso 0.50 1 d PG G 2 H12' H 0.0921 1.1379 0.1617 0.036 Uiso 0.50 1 calc PR G 2 C13' C 0.0278(4) 1.1734(2) 0.1586(4) 0.020(3) Uiso 0.50 1 d PGD G 2 C14' C -0.0207(3) 1.1710(2) 0.1707(4) 0.032(4) Uiso 0.50 1 d PGD G 2 C15' C -0.0381(2) 1.1315(3) 0.1943(4) 0.033(4) Uiso 0.50 1 d PG G 2 H15' H -0.0712 1.1298 0.2026 0.039 Uiso 0.50 1 calc PR G 2 C16' C -0.0531(6) 1.2084(6) 0.1580(8) 0.036(5) Uiso 0.50 1 d PD G 2 H16' H -0.0863 1.2057 0.1661 0.043 Uiso 0.50 1 calc PR G 2 C17' C -0.0379(7) 1.2487(6) 0.1343(8) 0.033(4) Uiso 0.50 1 d PD G 2 H17' H -0.0603 1.2730 0.1254 0.039 Uiso 0.50 1 calc PR G 2 C18' C 0.0118(7) 1.2526(6) 0.1236(8) 0.030(5) Uiso 0.50 1 d PD G 2 H18' H 0.0233 1.2799 0.1080 0.036 Uiso 0.50 1 calc PR G 2 C19' C 0.0439(7) 1.2159(6) 0.1361(9) 0.024(5) Uiso 0.50 1 d PD G 2 H19' H 0.0773 1.2192 0.1296 0.029 Uiso 0.50 1 calc PR G 2 C21 C 0.6785(3) 0.8047(3) 0.2641(3) 0.0224(16) Uani 1 1 d . E 2 C22 C 0.7271(3) 0.7794(3) 0.2623(3) 0.0245(16) Uani 1 1 d . E 2 H22A H 0.7344 0.7631 0.2968 0.029 Uiso 1 1 calc R E 2 H22B H 0.7238 0.7558 0.2336 0.029 Uiso 1 1 calc R E 2 C23 C 0.6784(3) 0.8376(3) 0.3119(3) 0.0241(16) Uani 1 1 d . E 2 H23A H 0.6453 0.8509 0.3130 0.029 Uiso 1 1 calc R E 2 H23B H 0.6857 0.8199 0.3454 0.029 Uiso 1 1 calc R E 2 C24 C 0.6630(3) 0.8274(3) 0.2099(3) 0.0250(16) Uani 1 1 d . E 2 H24A H 0.6621 0.8035 0.1815 0.030 Uiso 1 1 calc R E 2 H24B H 0.6295 0.8398 0.2111 0.030 Uiso 1 1 calc R E 2 C25 C 0.4200(6) 0.7798(6) 0.2660(7) 0.028(3) Uiso 0.50 1 d P F 1 C25' C 0.5946(6) 0.7756(6) 0.2768(7) 0.028(3) Uiso 0.50 1 d P E 2 C26 C 0.4323(2) 0.6968(3) 0.2994(4) 0.035(4) Uiso 0.50 1 d PG F 1 H26 H 0.3988 0.6956 0.3064 0.042 Uiso 0.50 1 calc PR F 1 C27 C 0.4515(3) 0.7365(2) 0.2780(4) 0.028(3) Uiso 0.50 1 d PG F 1 C28 C 0.5005(3) 0.7381(2) 0.2677(4) 0.031(4) Uiso 0.50 1 d PG F 1 H28 H 0.5135 0.7653 0.2531 0.038 Uiso 0.50 1 calc PR F 1 C29 C 0.5303(3) 0.7001(3) 0.2787(4) 0.042(4) Uiso 0.50 1 d PG F 1 H29 H 0.5638 0.7012 0.2717 0.050 Uiso 0.50 1 calc PR F 1 C30 C 0.5112(2) 0.6604(2) 0.3001(3) 0.030(4) Uiso 0.50 1 d PG F 1 C31 C 0.4622(2) 0.6587(2) 0.3104(3) 0.030(4) Uiso 0.50 1 d PG F 1 C32 C 0.4430(3) 0.6190(2) 0.3318(4) 0.031(4) Uiso 0.50 1 d PG F 1 H32 H 0.4095 0.6179 0.3389 0.038 Uiso 0.50 1 calc PR F 1 C33 C 0.4729(4) 0.5809(2) 0.3429(4) 0.021(3) Uiso 0.50 1 d PGD F 1 C34 C 0.5219(3) 0.5826(2) 0.3326(4) 0.026(4) Uiso 0.50 1 d PGD F 1 C35 C 0.5410(3) 0.6223(3) 0.3112(4) 0.034(4) Uiso 0.50 1 d PG F 1 H35 H 0.5745 0.6234 0.3041 0.040 Uiso 0.50 1 calc PR F 1 C36 C 0.5510(7) 0.5425(6) 0.3436(9) 0.040(6) Uiso 0.50 1 d PD F 1 H36 H 0.5842 0.5434 0.3355 0.047 Uiso 0.50 1 calc PR F 1 C37 C 0.5338(6) 0.5020(6) 0.3656(7) 0.020(4) Uiso 0.50 1 d PD F 1 H37 H 0.5548 0.4768 0.3752 0.024 Uiso 0.50 1 calc PR F 1 C38 C 0.4839(6) 0.5006(5) 0.3726(7) 0.018(4) Uiso 0.50 1 d PD F 1 H38 H 0.4699 0.4728 0.3847 0.021 Uiso 0.50 1 calc PR F 1 C39 C 0.4540(6) 0.5389(5) 0.3623(8) 0.022(4) Uiso 0.50 1 d PD F 1 H39 H 0.4203 0.5370 0.3683 0.026 Uiso 0.50 1 calc PR F 1 C26' C 0.5798(2) 0.6902(2) 0.2994(4) 0.031(4) Uiso 0.50 1 d PG E 2 H26' H 0.6137 0.6843 0.2983 0.037 Uiso 0.50 1 calc PR E 2 C27' C 0.5613(3) 0.7339(2) 0.2871(4) 0.026(3) Uiso 0.50 1 d PG E 2 C28' C 0.5117(3) 0.7426(2) 0.2888(4) 0.029(4) Uiso 0.50 1 d PG E 2 H28' H 0.4991 0.7724 0.2804 0.035 Uiso 0.50 1 calc PR E 2 C29' C 0.4805(3) 0.7076(2) 0.3028(4) 0.041(4) Uiso 0.50 1 d PG E 2 H29' H 0.4465 0.7135 0.3039 0.050 Uiso 0.50 1 calc PR E 2 C30' C 0.4989(2) 0.6639(2) 0.3151(3) 0.032(4) Uiso 0.50 1 d PG E 2 C31' C 0.5486(2) 0.6552(2) 0.3134(3) 0.026(3) Uiso 0.50 1 d PG E 2 C32' C 0.5670(3) 0.6116(2) 0.3257(4) 0.029(4) Uiso 0.50 1 d PG E 2 H32' H 0.6010 0.6056 0.3245 0.035 Uiso 0.50 1 calc PR E 2 C33' C 0.5358(4) 0.5766(2) 0.3396(4) 0.024(3) Uiso 0.50 1 d PGD E 2 C34' C 0.4862(3) 0.5852(2) 0.3413(4) 0.034(4) Uiso 0.50 1 d PGD E 2 C35' C 0.4677(2) 0.6289(3) 0.3290(4) 0.032(4) Uiso 0.50 1 d PG E 2 H35' H 0.4338 0.6349 0.3302 0.038 Uiso 0.50 1 calc PR E 2 C36' C 0.4542(8) 0.5506(7) 0.3584(11) 0.045(7) Uiso 0.50 1 d PD E 2 H36' H 0.4206 0.5578 0.3602 0.054 Uiso 0.50 1 calc PR E 2 C37' C 0.4704(7) 0.5067(7) 0.3726(8) 0.031(5) Uiso 0.50 1 d PD E 2 H37' H 0.4490 0.4834 0.3834 0.038 Uiso 0.50 1 calc PR E 2 C38' C 0.5202(7) 0.4989(7) 0.3700(8) 0.031(5) Uiso 0.50 1 d PD E 2 H38' H 0.5325 0.4692 0.3796 0.037 Uiso 0.50 1 calc PR E 2 C39' C 0.5532(7) 0.5319(5) 0.3542(8) 0.028(4) Uiso 0.50 1 d PD E 2 H39' H 0.5868 0.5246 0.3531 0.033 Uiso 0.50 1 calc PR E 2 C41 C 0.3343(3) 0.8105(3) 0.2508(3) 0.0254(16) Uani 1 1 d . . . C42 C 0.3403(3) 0.8383(3) 0.3032(3) 0.0253(16) Uani 1 1 d . F . H42A H 0.3409 0.8167 0.3339 0.030 Uiso 1 1 calc R . . H42B H 0.3722 0.8544 0.3049 0.030 Uiso 1 1 calc R . . C43 C 0.3399(3) 0.8407(3) 0.2011(3) 0.0272(17) Uani 1 1 d . F . H43A H 0.3724 0.8557 0.2048 0.033 Uiso 1 1 calc R . . H43B H 0.3388 0.8207 0.1689 0.033 Uiso 1 1 calc R . . C44 C 0.2866(3) 0.7834(3) 0.2469(3) 0.0257(17) Uani 1 1 d . F . H44A H 0.2856 0.7638 0.2144 0.031 Uiso 1 1 calc R . . H44B H 0.2866 0.7626 0.2784 0.031 Uiso 1 1 calc R . . C45 C 0.1703(3) 0.9430(3) 0.2464(3) 0.0258(17) Uani 1 1 d . . . C46 C 0.1637(3) 0.9159(3) 0.1938(3) 0.0325(19) Uani 1 1 d . G . H46A H 0.1316 0.9003 0.1918 0.039 Uiso 1 1 calc R . . H46B H 0.1637 0.9378 0.1634 0.039 Uiso 1 1 calc R . . C47 C 0.2179(3) 0.9705(3) 0.2497(3) 0.0259(17) Uani 1 1 d . G . H47A H 0.2176 0.9910 0.2181 0.031 Uiso 1 1 calc R . . H47B H 0.2191 0.9902 0.2821 0.031 Uiso 1 1 calc R . . C48 C 0.1650(3) 0.9127(3) 0.2963(3) 0.0283(18) Uani 1 1 d . G . H48A H 0.1664 0.9328 0.3284 0.034 Uiso 1 1 calc R . . H48B H 0.1323 0.8980 0.2930 0.034 Uiso 1 1 calc R . . C51 C 0.2765(6) 0.9743(4) 0.5597(5) 0.069(4) Uani 1 1 d . . . H51A H 0.2548 0.9983 0.5731 0.082 Uiso 1 1 calc R H 1 H51B H 0.3051 0.9714 0.5862 0.082 Uiso 1 1 calc R H 1 C52 C 0.2486(7) 0.9280(6) 0.5573(7) 0.099(5) Uiso 1 1 d . H . H52A H 0.2705 0.9030 0.5466 0.119 Uiso 1 1 calc R . . H52B H 0.2204 0.9298 0.5302 0.119 Uiso 1 1 calc R . . C53 C 0.2302(6) 0.9169(6) 0.6139(7) 0.094(5) Uiso 1 1 d . . . H53A H 0.2176 0.8850 0.6137 0.113 Uiso 1 1 calc R H . H53B H 0.2583 0.9186 0.6413 0.113 Uiso 1 1 calc R . . C54 C 0.1929(6) 0.9474(6) 0.6291(7) 0.093(5) Uiso 1 1 d . H . H54A H 0.2061 0.9787 0.6333 0.139 Uiso 1 1 calc R . . H54B H 0.1811 0.9371 0.6632 0.139 Uiso 1 1 calc R . . H54C H 0.1657 0.9474 0.6012 0.139 Uiso 1 1 calc R . . C55 C 0.3300(5) 0.9565(5) 0.4880(4) 0.069(4) Uani 1 1 d . . . H55A H 0.3128 0.9267 0.4821 0.082 Uiso 1 1 calc R H 1 H55B H 0.3395 0.9671 0.4526 0.082 Uiso 1 1 calc R H 1 C56 C 0.3751(6) 0.9479(5) 0.5224(5) 0.079(5) Uani 1 1 d . H . H56A H 0.3661 0.9383 0.5584 0.095 Uiso 1 1 calc R . . H56B H 0.3936 0.9771 0.5268 0.095 Uiso 1 1 calc R . . C57 C 0.4077(7) 0.9119(7) 0.5015(8) 0.105(6) Uiso 1 1 d . . . H57A H 0.3905 0.8819 0.5022 0.126 Uiso 1 1 calc R H . H57B H 0.4120 0.9191 0.4634 0.126 Uiso 1 1 calc R . . C58 C 0.4552(9) 0.9060(9) 0.5284(10) 0.103(8) Uiso 0.70 1 d P H . H58A H 0.4720 0.9358 0.5311 0.154 Uiso 0.70 1 calc PR . . H58B H 0.4741 0.8844 0.5081 0.154 Uiso 0.70 1 calc PR . . H58C H 0.4521 0.8937 0.5646 0.154 Uiso 0.70 1 calc PR . . C59 C 0.3187(4) 1.0370(4) 0.5192(5) 0.054(3) Uiso 1 1 d . . . H59A H 0.2942 1.0578 0.5336 0.065 Uiso 1 1 calc R H 1 H59B H 0.3449 1.0322 0.5482 0.065 Uiso 1 1 calc R H 1 C60 C 0.3406(6) 1.0615(5) 0.4734(6) 0.080(4) Uiso 1 1 d . H . H60A H 0.3630 1.0403 0.4563 0.096 Uiso 1 1 calc R S 1 H60B H 0.3142 1.0704 0.4461 0.096 Uiso 1 1 calc R S 1 C61 C 0.3676(7) 1.1030(6) 0.4923(7) 0.098(5) Uiso 1 1 d . H 1 H61A H 0.3426 1.1244 0.5041 0.118 Uiso 1 1 calc R H 1 H61B H 0.3873 1.0933 0.5253 0.118 Uiso 1 1 calc R H 1 C62 C 0.4000(12) 1.1311(11) 0.4630(13) 0.089(9) Uiso 0.50 1 d P H 1 H62A H 0.4092 1.1142 0.4313 0.134 Uiso 0.50 1 calc PR H 1 H62B H 0.4294 1.1384 0.4862 0.134 Uiso 0.50 1 calc PR H 1 H62C H 0.3833 1.1597 0.4517 0.134 Uiso 0.50 1 calc PR H 1 C62' C 0.4188(17) 1.0805(16) 0.5039(18) 0.098(13) Uiso 0.40 1 d P T 2 C63 C 0.2521(5) 0.9964(5) 0.4624(5) 0.070(4) Uiso 1 1 d D H 1 H63A H 0.2663 1.0082 0.4298 0.084 Uiso 1 1 calc R H 1 H63B H 0.2383 0.9655 0.4537 0.084 Uiso 1 1 calc R H 1 C64 C 0.2114(5) 1.0275(5) 0.4749(6) 0.076(4) Uiso 1 1 d D H 1 H64A H 0.2234 1.0595 0.4793 0.091 Uiso 1 1 calc R H 1 H64B H 0.1981 1.0178 0.5090 0.091 Uiso 1 1 calc R H 1 C65 C 0.1717(7) 1.0251(7) 0.4295(7) 0.117(6) Uiso 1 1 d D H 1 H65A H 0.1620 0.9926 0.4228 0.140 Uiso 1 1 calc R H 1 H65B H 0.1426 1.0423 0.4395 0.140 Uiso 1 1 calc R H 1 C66 C 0.1891(11) 1.0446(11) 0.3822(10) 0.062(8) Uiso 0.40 1 d PD H 1 H66A H 0.1799 1.0772 0.3797 0.093 Uiso 0.40 1 calc PR H 1 H66B H 0.1746 1.0281 0.3506 0.093 Uiso 0.40 1 calc PR H 1 H66C H 0.2247 1.0418 0.3837 0.093 Uiso 0.40 1 calc PR H 1 C66' C 0.1348(18) 0.9898(17) 0.415(2) 0.103(18) Uiso 0.30 1 d PD U 2 C67 C 0.5442(4) 0.9905(4) 0.2783(4) 0.050(3) Uani 1 1 d . . . H67A H 0.5709 0.9730 0.2631 0.060 Uiso 1 1 calc R I 1 H67B H 0.5270 1.0078 0.2483 0.060 Uiso 1 1 calc R I 1 C68 C 0.5665(4) 1.0240(4) 0.3163(5) 0.053(3) Uani 1 1 d . I . H68A H 0.5920 1.0083 0.3398 0.063 Uiso 1 1 calc R . . H68B H 0.5412 1.0353 0.3393 0.063 Uiso 1 1 calc R . . C69 C 0.5890(4) 1.0645(4) 0.2903(5) 0.057(3) Uani 1 1 d . . . H69A H 0.6126 1.0525 0.2657 0.069 Uiso 1 1 calc R I . H69B H 0.5628 1.0804 0.2679 0.069 Uiso 1 1 calc R . . C70 C 0.6130(5) 1.0973(5) 0.3235(6) 0.072(4) Uani 1 1 d . I . H70A H 0.5903 1.1101 0.3480 0.108 Uiso 1 1 calc R . . H70B H 0.6251 1.1222 0.3015 0.108 Uiso 1 1 calc R . . H70C H 0.6406 1.0828 0.3444 0.108 Uiso 1 1 calc R . . C71 C 0.4709(4) 0.9801(5) 0.3298(5) 0.060(3) Uani 1 1 d . . . H71A H 0.4459 0.9576 0.3395 0.072 Uiso 1 1 calc R I 1 H71B H 0.4882 0.9908 0.3638 0.072 Uiso 1 1 calc R I 1 C72 C 0.4446(4) 1.0204(4) 0.3048(6) 0.063(3) Uani 1 1 d . I . H72A H 0.4676 1.0382 0.2843 0.075 Uiso 1 1 calc R . . H72B H 0.4181 1.0090 0.2790 0.075 Uiso 1 1 calc R . . C73 C 0.4234(5) 1.0512(5) 0.3429(6) 0.072(4) Uani 1 1 d . . . H73A H 0.4017 1.0328 0.3644 0.087 Uiso 1 1 calc R I . H73B H 0.4503 1.0631 0.3678 0.087 Uiso 1 1 calc R . . C74 C 0.3958(5) 1.0902(5) 0.3208(7) 0.090(5) Uani 1 1 d . I . H74A H 0.4162 1.1083 0.2981 0.135 Uiso 1 1 calc R . . H74B H 0.3856 1.1095 0.3501 0.135 Uiso 1 1 calc R . . H74C H 0.3668 1.0791 0.2991 0.135 Uiso 1 1 calc R . . C75 C 0.4827(4) 0.9292(4) 0.2524(4) 0.054(3) Uani 1 1 d . . . H75A H 0.4569 0.9095 0.2660 0.065 Uiso 1 1 calc R I 1 H75B H 0.4664 0.9520 0.2276 0.065 Uiso 1 1 calc R I 1 C76 C 0.5137(4) 0.9003(5) 0.2217(5) 0.062(3) Uani 1 1 d . I . H76A H 0.5308 0.8779 0.2465 0.075 Uiso 1 1 calc R . . H76B H 0.5390 0.9200 0.2071 0.075 Uiso 1 1 calc R . . C77 C 0.4881(5) 0.8738(4) 0.1756(6) 0.070(4) Uani 1 1 d . . . H77A H 0.4614 0.8558 0.1902 0.084 Uiso 1 1 calc R I . H77B H 0.4725 0.8965 0.1502 0.084 Uiso 1 1 calc R . . C78 C 0.5163(6) 0.8423(5) 0.1450(6) 0.086(5) Uani 1 1 d . I . H78A H 0.5407 0.8597 0.1267 0.130 Uiso 1 1 calc R . . H78B H 0.4944 0.8262 0.1184 0.130 Uiso 1 1 calc R . . H78C H 0.5328 0.8197 0.1694 0.130 Uiso 1 1 calc R . . C79 C 0.5372(5) 0.9216(5) 0.3368(5) 0.065(3) Uani 1 1 d . I 1 H79A H 0.5659 0.9121 0.3179 0.078 Uiso 1 1 calc R I 1 H79B H 0.5497 0.9400 0.3682 0.078 Uiso 1 1 calc R I 1 C80 C 0.5165(9) 0.8803(8) 0.3573(9) 0.041(6) Uiso 0.50 1 d PD I 1 H80A H 0.4951 0.8662 0.3280 0.050 Uiso 0.50 1 calc PR I 1 H80B H 0.4953 0.8893 0.3859 0.050 Uiso 0.50 1 calc PR I 1 C81 C 0.5513(9) 0.8438(9) 0.3797(11) 0.054(7) Uiso 0.40 1 d PD I 1 H81A H 0.5677 0.8300 0.3495 0.065 Uiso 0.40 1 calc PR I 1 H81B H 0.5769 0.8590 0.4037 0.065 Uiso 0.40 1 calc PR I 1 C82 C 0.5294(16) 0.8057(12) 0.4102(16) 0.083(11) Uiso 0.40 1 d PD I 1 H82A H 0.5181 0.8180 0.4437 0.124 Uiso 0.40 1 calc PR I 1 H82B H 0.5540 0.7818 0.4186 0.124 Uiso 0.40 1 calc PR I 1 H82C H 0.5016 0.7925 0.3884 0.124 Uiso 0.40 1 calc PR I 1 C80' C 0.4999(10) 0.8843(9) 0.3574(10) 0.053(7) Uiso 0.50 1 d PD V 2 C81' C 0.5276(10) 0.8578(9) 0.4019(11) 0.054(7) Uiso 0.40 1 d PD V 2 C82' C 0.502(2) 0.8122(14) 0.408(2) 0.122(19) Uiso 0.40 1 d PD V 2 C83 C 0.6519(5) 1.0364(4) -0.0171(4) 0.059(3) Uani 1 1 d . J 1 H83A H 0.6288 1.0296 -0.0486 0.070 Uiso 1 1 calc R J 1 H83B H 0.6755 1.0595 -0.0286 0.070 Uiso 1 1 calc R J 1 C84 C 0.6234(6) 1.0579(6) 0.0260(5) 0.085(5) Uani 1 1 d . J 1 H84A H 0.6436 1.0576 0.0606 0.102 Uiso 1 1 calc R J 1 H84B H 0.5937 1.0394 0.0305 0.102 Uiso 1 1 calc R J 1 C85 C 0.6085(6) 1.1085(7) 0.0115(6) 0.093(5) Uani 1 1 d . J 1 H85A H 0.5906 1.1217 0.0408 0.111 Uiso 1 1 calc R J 1 H85B H 0.6383 1.1271 0.0084 0.111 Uiso 1 1 calc R J 1 C86 C 0.5774(7) 1.1113(8) -0.0396(7) 0.133(9) Uani 1 1 d . J 1 H86A H 0.5979 1.1088 -0.0699 0.199 Uiso 1 1 calc R J 1 H86B H 0.5602 1.1410 -0.0414 0.199 Uiso 1 1 calc R J 1 H86C H 0.5535 1.0862 -0.0412 0.199 Uiso 1 1 calc R J 1 C87 C 0.6468(4) 0.9563(4) 0.0210(4) 0.059(3) Uani 1 1 d . J 1 H87A H 0.6326 0.9687 0.0533 0.071 Uiso 1 1 calc R J 1 H87B H 0.6682 0.9301 0.0326 0.071 Uiso 1 1 calc R J 1 C88 C 0.6047(4) 0.9379(4) -0.0182(4) 0.054(3) Uani 1 1 d . J 1 H88A H 0.5829 0.9636 -0.0305 0.065 Uiso 1 1 calc R J 1 H88B H 0.6182 0.9239 -0.0500 0.065 Uiso 1 1 calc R J 1 C89 C 0.5760(4) 0.9020(4) 0.0108(4) 0.050(3) Uani 1 1 d . J 1 H89A H 0.5614 0.9165 0.0417 0.061 Uiso 1 1 calc R J 1 H89B H 0.5984 0.8773 0.0248 0.061 Uiso 1 1 calc R J 1 C90 C 0.5356(5) 0.8811(5) -0.0272(5) 0.069(4) Uani 1 1 d . J 1 H90A H 0.5178 0.9058 -0.0470 0.103 Uiso 1 1 calc R J 1 H90B H 0.5130 0.8636 -0.0064 0.103 Uiso 1 1 calc R J 1 H90C H 0.5501 0.8604 -0.0527 0.103 Uiso 1 1 calc R J 1 C91 C 0.7189(5) 1.0016(5) 0.0426(4) 0.067(4) Uani 1 1 d . J 1 H91A H 0.7364 0.9721 0.0495 0.081 Uiso 1 1 calc R J 1 H91B H 0.7036 1.0101 0.0759 0.081 Uiso 1 1 calc R J 1 C92 C 0.7566(6) 1.0390(6) 0.0309(6) 0.093(6) Uani 1 1 d . J 1 H92A H 0.7705 1.0325 -0.0037 0.112 Uiso 1 1 calc R J 1 H92B H 0.7406 1.0696 0.0285 0.112 Uiso 1 1 calc R J 1 C93 C 0.7963(6) 1.0388(6) 0.0757(7) 0.087(4) Uiso 1 1 d . J 1 H93A H 0.7807 1.0396 0.1102 0.104 Uiso 1 1 calc R J 1 H93B H 0.8140 1.0091 0.0744 0.104 Uiso 1 1 calc R J 1 C94 C 0.8320(9) 1.0760(9) 0.0761(11) 0.085(7) Uiso 0.60 1 d P J 1 H94A H 0.8150 1.1058 0.0753 0.128 Uiso 0.60 1 calc PR J 1 H94B H 0.8508 1.0734 0.0445 0.128 Uiso 0.60 1 calc PR J 1 H94C H 0.8541 1.0740 0.1088 0.128 Uiso 0.60 1 calc PR J 1 C95 C 0.7004(4) 0.9752(4) -0.0531(4) 0.056(3) Uani 1 1 d . J 1 H95A H 0.6731 0.9687 -0.0803 0.067 Uiso 1 1 calc R J 1 H95B H 0.7204 0.9998 -0.0678 0.067 Uiso 1 1 calc R J 1 C96 C 0.7313(5) 0.9325(4) -0.0461(6) 0.074(4) Uani 1 1 d . J 1 H96A H 0.7113 0.9065 -0.0344 0.089 Uiso 1 1 calc R J 1 H96B H 0.7584 0.9377 -0.0183 0.089 Uiso 1 1 calc R J 1 C97 C 0.7515(6) 0.9211(4) -0.0994(6) 0.080(4) Uani 1 1 d D J 1 H97A H 0.7249 0.9142 -0.1273 0.096 Uiso 1 1 calc R J 1 H97B H 0.7716 0.9467 -0.1118 0.096 Uiso 1 1 calc R J 1 C98 C 0.7817(13) 0.8798(10) -0.0860(16) 0.087(11) Uiso 0.40 1 d PD J 1 H98A H 0.8132 0.8893 -0.0683 0.130 Uiso 0.40 1 calc PR J 1 H98B H 0.7871 0.8629 -0.1190 0.130 Uiso 0.40 1 calc PR J 1 H98C H 0.7647 0.8599 -0.0618 0.130 Uiso 0.40 1 calc PR J 1 C98' C 0.7961(7) 0.9507(7) -0.1134(9) 0.064(5) Uiso 0.60 1 d PD W 2 C99 C 0.1606(6) 0.7105(5) -0.0259(5) 0.087(5) Uani 1 1 d . K 1 H99A H 0.1369 0.7201 -0.0557 0.105 Uiso 1 1 calc R K 1 H99B H 0.1836 0.6886 -0.0409 0.105 Uiso 1 1 calc R K 1 C100 C 0.1332(6) 0.6852(4) 0.0149(6) 0.076(4) Uani 1 1 d D K 1 H10A H 0.1128 0.7070 0.0341 0.091 Uiso 1 1 calc R K 1 H10B H 0.1562 0.6697 0.0415 0.091 Uiso 1 1 calc R K 1 C101 C 0.1004(9) 0.6492(7) -0.0167(9) 0.092(7) Uiso 0.70 1 d PD K 1 H10C H 0.0715 0.6650 -0.0345 0.111 Uiso 0.70 1 calc PR K 1 H10D H 0.1190 0.6353 -0.0451 0.111 Uiso 0.70 1 calc PR K 1 C102 C 0.0837(13) 0.6121(11) 0.0186(13) 0.073(9) Uiso 0.40 1 d PD K 1 H10E H 0.0975 0.6172 0.0555 0.109 Uiso 0.40 1 calc PR K 1 H10F H 0.0947 0.5821 0.0059 0.109 Uiso 0.40 1 calc PR K 1 H10G H 0.0480 0.6124 0.0177 0.109 Uiso 0.40 1 calc PR K 1 C401 C 0.1204(9) 0.6352(6) 0.0083(9) 0.040(5) Uiso 0.40 1 d PD X 2 C402 C 0.0900(11) 0.6320(12) -0.0441(10) 0.061(8) Uiso 0.40 1 d PD X 2 C103 C 0.1560(5) 0.7886(4) 0.0147(4) 0.062(3) Uani 1 1 d . K 1 H10H H 0.1767 0.8145 0.0288 0.074 Uiso 1 1 calc R K 1 H10I H 0.1409 0.7749 0.0457 0.074 Uiso 1 1 calc R K 1 C104 C 0.1137(7) 0.8097(6) -0.0235(5) 0.101(6) Uani 1 1 d . K 1 H10J H 0.1281 0.8274 -0.0524 0.121 Uiso 1 1 calc R K 1 H10K H 0.0940 0.7844 -0.0406 0.121 Uiso 1 1 calc R K 1 C105 C 0.0816(8) 0.8403(8) 0.0050(9) 0.084(6) Uiso 0.70 1 d PD K 1 H10L H 0.1027 0.8616 0.0273 0.100 Uiso 1 1 calc R K 1 H10M H 0.0640 0.8210 0.0298 0.100 Uiso 1 1 calc R K 1 C106 C 0.0438(9) 0.8692(9) -0.0278(10) 0.065(6) Uiso 0.50 1 d P K 1 H10N H 0.0600 0.8876 -0.0540 0.097 Uiso 0.50 1 calc PR K 1 H10O H 0.0274 0.8897 -0.0037 0.097 Uiso 0.50 1 calc PR K 1 H10P H 0.0197 0.8488 -0.0466 0.097 Uiso 0.50 1 calc PR K 1 C406 C 0.0504(13) 0.7987(11) 0.0166(16) 0.058(10) Uiso 0.30 1 d PD Y 2 C107 C 0.2143(6) 0.7701(5) -0.0541(5) 0.085(5) Uani 1 1 d . K 1 H10Q H 0.1889 0.7771 -0.0833 0.102 Uiso 1 1 calc R K 1 H10R H 0.2349 0.7450 -0.0669 0.102 Uiso 1 1 calc R K 1 C108 C 0.2461(7) 0.8129(6) -0.0439(5) 0.092(5) Uani 1 1 d . K 1 H10S H 0.2720 0.8063 -0.0151 0.110 Uiso 1 1 calc R K 1 H10T H 0.2258 0.8385 -0.0317 0.110 Uiso 1 1 calc R K 1 C109 C 0.2700(7) 0.8278(7) -0.0958(8) 0.112(6) Uiso 1 1 d D K 1 H10U H 0.2450 0.8283 -0.1265 0.134 Uiso 1 1 calc R K 1 H10V H 0.2839 0.8592 -0.0911 0.134 Uiso 1 1 calc R K 1 C110 C 0.3101(8) 0.7941(8) -0.1070(10) 0.099(7) Uiso 0.70 1 d PD K 1 H11A H 0.3290 0.7864 -0.0733 0.149 Uiso 0.70 1 calc PR K 1 H11B H 0.3317 0.8082 -0.1318 0.149 Uiso 0.70 1 calc PR K 1 H11C H 0.2956 0.7660 -0.1231 0.149 Uiso 0.70 1 calc PR K 1 C111 C 0.2262(5) 0.7414(4) 0.0401(4) 0.062(3) Uani 1 1 d . K 1 H11D H 0.2428 0.7702 0.0527 0.075 Uiso 1 1 calc R K 1 H11E H 0.2085 0.7292 0.0701 0.075 Uiso 1 1 calc R K 1 C112 C 0.2636(7) 0.7075(5) 0.0268(7) 0.092(6) Uani 1 1 d . K 1 H11F H 0.2817 0.7193 -0.0032 0.111 Uiso 1 1 calc R K 1 H11G H 0.2476 0.6782 0.0151 0.111 Uiso 1 1 calc R K 1 C113 C 0.2989(8) 0.6988(6) 0.0753(10) 0.120(7) Uani 1 1 d . K 1 H11H H 0.2796 0.6874 0.1044 0.144 Uiso 1 1 calc R K 1 H11I H 0.3206 0.6733 0.0660 0.144 Uiso 1 1 calc R K 1 C114 C 0.3285(10) 0.7342(10) 0.0965(11) 0.091(8) Uiso 0.60 1 d P K 1 H11J H 0.3418 0.7515 0.0672 0.137 Uiso 0.60 1 calc PR K 1 H11K H 0.3553 0.7212 0.1199 0.137 Uiso 0.60 1 calc PR K 1 H11L H 0.3091 0.7550 0.1174 0.137 Uiso 0.60 1 calc PR K 1 C115 C 0.7606(5) 0.7627(5) 0.4602(5) 0.073(4) Uani 1 1 d . L 1 H11M H 0.7458 0.7937 0.4563 0.088 Uiso 1 1 calc R L 1 H11N H 0.7732 0.7543 0.4255 0.088 Uiso 1 1 calc R L 1 C116 C 0.7219(5) 0.7291(5) 0.4722(6) 0.081(5) Uani 1 1 d . L 1 H11O H 0.7073 0.7381 0.5057 0.097 Uiso 1 1 calc R L 1 H11P H 0.7362 0.6979 0.4774 0.097 Uiso 1 1 calc R L 1 C117 C 0.6817(5) 0.7286(5) 0.4242(6) 0.085(5) Uani 1 1 d . L 1 H11Q H 0.6670 0.7597 0.4206 0.102 Uiso 1 1 calc R L 1 H11R H 0.6975 0.7220 0.3907 0.102 Uiso 1 1 calc R L 1 C118 C 0.6421(7) 0.6947(7) 0.4294(8) 0.115(6) Uiso 1 1 d . L 1 H11S H 0.6560 0.6635 0.4315 0.172 Uiso 1 1 calc R L 1 H11T H 0.6184 0.6969 0.3981 0.172 Uiso 1 1 calc R L 1 H11U H 0.6258 0.7011 0.4621 0.172 Uiso 1 1 calc R L 1 C119 C 0.8420(6) 0.7930(6) 0.4781(7) 0.056(4) Uiso 0.70 1 d P L 1 H11V H 0.8491 0.7786 0.4436 0.067 Uiso 0.70 1 calc PR L 1 H11W H 0.8289 0.8242 0.4701 0.067 Uiso 0.70 1 calc PR L 1 C120 C 0.8891(6) 0.7977(6) 0.5125(7) 0.059(4) Uiso 0.70 1 d P L 1 H12A H 0.9074 0.7682 0.5126 0.071 Uiso 0.70 1 calc PR L 1 H12B H 0.8820 0.8047 0.5499 0.071 Uiso 0.70 1 calc PR L 1 C121 C 0.9200(6) 0.8363(6) 0.4908(7) 0.058(4) Uiso 0.70 1 d P L 1 H12C H 0.9244 0.8303 0.4525 0.069 Uiso 0.70 1 calc PR L 1 H12D H 0.9023 0.8659 0.4931 0.069 Uiso 0.70 1 calc PR L 1 C122 C 0.9681(8) 0.8404(9) 0.5204(10) 0.090(7) Uiso 0.70 1 d P L 1 H12E H 0.9639 0.8464 0.5584 0.135 Uiso 0.70 1 calc PR L 1 H12F H 0.9861 0.8660 0.5055 0.135 Uiso 0.70 1 calc PR L 1 H12G H 0.9863 0.8117 0.5170 0.135 Uiso 0.70 1 calc PR L 1 C419 C 0.8309(9) 0.8159(8) 0.4909(10) 0.018(5) Uiso 0.30 1 d P Z 2 C420 C 0.8765(14) 0.8276(14) 0.5288(16) 0.054(9) Uiso 0.30 1 d P Z 2 C421 C 0.9052(18) 0.8647(18) 0.505(2) 0.075(13) Uiso 0.30 1 d P Z 2 C422 C 0.957(2) 0.873(2) 0.531(2) 0.088(15) Uiso 0.30 1 d P Z 2 C123 C 0.7854(5) 0.7796(5) 0.5549(5) 0.069(3) Uiso 1 1 d . L 1 H12H H 0.7616 0.7563 0.5654 0.082 Uiso 1 1 calc R L 1 H12I H 0.8137 0.7782 0.5819 0.082 Uiso 1 1 calc R L 1 C124 C 0.7623(7) 0.8257(6) 0.5599(7) 0.102(5) Uiso 1 1 d . L 1 H12J H 0.7356 0.8286 0.5311 0.123 Uiso 1 1 calc R L 1 H12K H 0.7870 0.8496 0.5532 0.123 Uiso 1 1 calc R L 1 C125 C 0.7420(6) 0.8362(6) 0.6123(7) 0.092(5) Uiso 1 1 d . L 1 H12L H 0.7292 0.8681 0.6109 0.111 Uiso 1 1 calc R L 1 H12M H 0.7691 0.8352 0.6409 0.111 Uiso 1 1 calc R L 1 C126 C 0.7018(7) 0.8043(7) 0.6280(8) 0.112(6) Uiso 1 1 d . L 1 H12N H 0.6799 0.7972 0.5963 0.168 Uiso 1 1 calc R L 1 H12O H 0.6833 0.8195 0.6551 0.168 Uiso 1 1 calc R L 1 H12P H 0.7162 0.7757 0.6429 0.168 Uiso 1 1 calc R L 1 C127 C 0.8274(6) 0.7179(5) 0.5105(6) 0.080(4) Uiso 1 1 d D L 1 H12Q H 0.8039 0.6976 0.5273 0.096 Uiso 1 1 calc R L 1 H12R H 0.8555 0.7222 0.5374 0.096 Uiso 1 1 calc R L 1 C128 C 0.8463(8) 0.6910(7) 0.4637(8) 0.084(6) Uiso 0.70 1 d PD L 1 H12S H 0.8180 0.6849 0.4376 0.100 Uiso 0.70 1 calc PR L 1 H12T H 0.8688 0.7115 0.4458 0.100 Uiso 0.70 1 calc PR L 1 C129 C 0.8718(12) 0.6466(10) 0.4744(14) 0.085(9) Uiso 0.50 1 d PD L 1 H12U H 0.8781 0.6294 0.4414 0.102 Uiso 0.50 1 calc PR L 1 H12V H 0.8561 0.6266 0.5001 0.102 Uiso 0.50 1 calc PR L 1 C130 C 0.915(2) 0.672(2) 0.499(3) 0.13(3) Uiso 0.30 1 d PD L 1 H13A H 0.9424 0.6693 0.4757 0.193 Uiso 0.30 1 calc PR L 1 H13B H 0.9249 0.6599 0.5343 0.193 Uiso 0.30 1 calc PR L 1 H13C H 0.9069 0.7051 0.5019 0.193 Uiso 0.30 1 calc PR L 1 C428 C 0.8623(12) 0.7184(12) 0.4685(13) 0.055(9) Uiso 0.30 1 d PD A 2 C429 C 0.8882(15) 0.6737(12) 0.4818(17) 0.057(10) Uiso 0.30 1 d PD A 2 C430 C 0.870(3) 0.6263(18) 0.493(3) 0.13(3) Uiso 0.30 1 d PD A 2 C131 C 0.9634(5) 0.7622(4) 0.2213(5) 0.038(3) Uiso 0.70 1 d PD M 1 H13D H 0.9800 0.7449 0.2516 0.046 Uiso 0.70 1 calc PR M 1 H13E H 0.9365 0.7798 0.2360 0.046 Uiso 0.70 1 calc PR M 1 C431 C 0.9570(13) 0.7725(12) 0.1812(14) 0.045(8) Uiso 0.30 1 d P B 2 C132 C 0.9411(5) 0.7285(4) 0.1836(5) 0.071(4) Uiso 1 1 d D M 1 H13F H 0.9663 0.7176 0.1603 0.085 Uiso 1 1 calc R M 1 H13G H 0.9154 0.7441 0.1603 0.085 Uiso 1 1 calc R M 1 C133 C 0.9190(5) 0.6873(5) 0.2086(6) 0.048(4) Uiso 0.70 1 d PD M 1 H13H H 0.9452 0.6721 0.2316 0.058 Uiso 0.70 1 calc PR M 1 H13I H 0.8947 0.6989 0.2326 0.058 Uiso 0.70 1 calc PR M 1 C134 C 0.8952(5) 0.6521(4) 0.1749(7) 0.086(5) Uani 1 1 d D M 1 H13J H 0.8681 0.6659 0.1524 0.129 Uiso 1 1 calc R M 1 H13K H 0.8826 0.6280 0.1975 0.129 Uiso 1 1 calc R M 1 H13L H 0.9188 0.6387 0.1519 0.129 Uiso 1 1 calc R M 1 C433 C 0.9172(12) 0.6963(12) 0.1663(14) 0.043(7) Uiso 0.30 1 d P C 2 C435 C 1.0426(10) 0.7656(9) 0.2249(11) 0.026(5) Uiso 0.30 1 d P D 2 C135 C 1.0353(5) 0.7720(5) 0.1671(6) 0.046(3) Uiso 0.70 1 d PD M 1 H13M H 1.0170 0.7635 0.1328 0.055 Uiso 0.70 1 calc PR M 1 H13N H 1.0609 0.7942 0.1586 0.055 Uiso 0.70 1 calc PR M 1 C136 C 1.0594(3) 0.7303(4) 0.1894(4) 0.051(3) Uani 1 1 d D M 1 H13O H 1.0353 0.7122 0.2080 0.061 Uiso 1 1 calc R M 1 H13P H 1.0856 0.7398 0.2167 0.061 Uiso 1 1 calc R M 1 C137 C 1.0812(5) 0.7000(5) 0.1499(6) 0.047(3) Uiso 0.70 1 d PD M 1 H13Q H 1.0547 0.6907 0.1230 0.056 Uiso 0.70 1 calc PR M 1 H13R H 1.1045 0.7188 0.1309 0.056 Uiso 0.70 1 calc PR M 1 C437 C 1.0873(11) 0.6954(10) 0.2050(12) 0.034(6) Uiso 0.30 1 d P E 2 C138 C 1.1067(5) 0.6581(4) 0.1688(6) 0.074(4) Uani 1 1 d D M 1 H13S H 1.1282 0.6652 0.2008 0.110 Uiso 1 1 calc R M 1 H13T H 1.1261 0.6463 0.1405 0.110 Uiso 1 1 calc R M 1 H13U H 1.0827 0.6348 0.1776 0.110 Uiso 1 1 calc R M 1 C139 C 1.0263(5) 0.8197(5) 0.2489(5) 0.090(5) Uani 1 1 d D M 1 H13V H 1.0420 0.7957 0.2726 0.108 Uiso 1 1 calc R M 1 H13W H 1.0526 0.8390 0.2357 0.108 Uiso 1 1 calc R M 1 C140 C 0.9960(5) 0.8486(5) 0.2807(6) 0.059(4) Uiso 0.80 1 d PD M 1 H14A H 0.9728 0.8287 0.2987 0.071 Uiso 0.80 1 calc PR M 1 H14B H 0.9766 0.8699 0.2565 0.071 Uiso 0.80 1 calc PR M 1 C141 C 1.0255(7) 0.8761(6) 0.3224(7) 0.062(5) Uiso 0.70 1 d PD M 1 H14C H 1.0466 0.8980 0.3044 0.074 Uiso 0.70 1 calc PR M 1 H14D H 1.0469 0.8551 0.3449 0.074 Uiso 0.70 1 calc PR M 1 C142 C 0.9932(7) 0.9022(7) 0.3574(8) 0.078(6) Uiso 0.70 1 d PD M 1 H14E H 0.9722 0.9232 0.3352 0.117 Uiso 0.70 1 calc PR M 1 H14F H 1.0134 0.9200 0.3840 0.117 Uiso 0.70 1 calc PR M 1 H14G H 0.9729 0.8804 0.3758 0.117 Uiso 0.70 1 calc PR M 1 C143 C 0.9720(5) 0.8304(5) 0.1645(6) 0.050(4) Uani 0.70 1 d PD M 1 H14H H 0.9591 0.8132 0.1322 0.060 Uiso 0.70 1 calc PR M 1 H14I H 0.9437 0.8424 0.1824 0.060 Uiso 0.70 1 calc PR M 1 C441 C 1.0008(12) 0.8795(11) 0.3340(13) 0.036(7) Uiso 0.30 1 d P F 2 C442 C 1.0365(12) 0.9086(12) 0.3640(13) 0.041(7) Uiso 0.30 1 d P F 2 C443 C 1.0186(12) 0.8351(11) 0.1735(13) 0.039(7) Uiso 0.30 1 d P G 2 C144 C 1.0009(6) 0.8697(6) 0.1472(7) 0.103(6) Uiso 1 1 d D M 1 H14J H 1.0117 0.8870 0.1802 0.124 Uiso 1 1 calc R M 1 H14K H 1.0307 0.8566 0.1333 0.124 Uiso 1 1 calc R M 1 C145 C 0.9818(9) 0.9037(8) 0.1077(10) 0.082(7) Uiso 0.60 1 d PD M 1 H14L H 0.9512 0.9153 0.1214 0.099 Uiso 0.60 1 calc PR M 1 H14M H 0.9719 0.8859 0.0749 0.099 Uiso 0.60 1 calc PR M 1 C146 C 1.0069(19) 0.9448(14) 0.089(2) 0.089(15) Uiso 0.30 1 d PD M 1 H14N H 0.9924 0.9725 0.1034 0.134 Uiso 0.30 1 calc PR M 1 H14O H 1.0035 0.9458 0.0497 0.134 Uiso 0.30 1 calc PR M 1 H14P H 1.0417 0.9433 0.1014 0.134 Uiso 0.30 1 calc PR M 1 C446 C 0.9564(19) 0.9419(18) 0.100(2) 0.081(14) Uiso 0.30 1 d P H 2 C201 C 0.2075(5) 0.8832(5) 0.7750(5) 0.070(4) Uani 1 1 d . N 1 H201 H 0.1844 0.8594 0.7665 0.084 Uiso 1 1 calc R N 1 C202 C 0.2710(6) 0.8330(4) 0.7474(6) 0.078(4) Uani 1 1 d . N 1 H20A H 0.2962 0.8191 0.7723 0.118 Uiso 1 1 calc R N 1 H20B H 0.2845 0.8389 0.7129 0.118 Uiso 1 1 calc R N 1 H20C H 0.2432 0.8119 0.7421 0.118 Uiso 1 1 calc R N 1 C203 C 0.2926(6) 0.9085(4) 0.7856(7) 0.085(5) Uani 1 1 d . N 1 H20D H 0.2811 0.9391 0.7735 0.128 Uiso 1 1 calc R N 1 H20E H 0.3233 0.9013 0.7698 0.128 Uiso 1 1 calc R N 1 H20F H 0.2979 0.9083 0.8248 0.128 Uiso 1 1 calc R N 1 C204 C 0.7080(6) 0.8622(5) 0.7736(8) 0.105(6) Uani 1 1 d . O 1 H20G H 0.6875 0.8864 0.7561 0.157 Uiso 1 1 calc R O 1 H20H H 0.7026 0.8612 0.8119 0.157 Uiso 1 1 calc R O 1 H20I H 0.6992 0.8323 0.7571 0.157 Uiso 1 1 calc R O 1 C205 C 0.7708(6) 0.9146(4) 0.7480(6) 0.080(4) Uani 1 1 d . O 1 H205 H 0.7457 0.9366 0.7396 0.096 Uiso 1 1 calc R O 1 C206 C 0.7931(5) 0.8375(4) 0.7813(6) 0.074(4) Uani 1 1 d . O 1 H20J H 0.7870 0.8239 0.8161 0.111 Uiso 1 1 calc R O 1 H20K H 0.8256 0.8518 0.7837 0.111 Uiso 1 1 calc R O 1 H20L H 0.7916 0.8134 0.7538 0.111 Uiso 1 1 calc R O 1 C207 C 0.9125(13) 0.9923(14) 0.3710(13) 0.088(11) Uiso 0.40 1 d PD P 1 H207 H 0.8914 0.9667 0.3745 0.105 Uiso 0.40 1 calc PR P 1 C208 C 0.9858(10) 1.0242(12) 0.4003(14) 0.070(9) Uiso 0.40 1 d PD P 1 H20M H 0.9917 1.0161 0.3633 0.105 Uiso 0.40 1 calc PR P 1 H20N H 1.0120 1.0115 0.4249 0.105 Uiso 0.40 1 calc PR P 1 H20O H 0.9851 1.0578 0.4040 0.105 Uiso 0.40 1 calc PR P 1 C209 C 0.9319(15) 0.9830(14) 0.4576(16) 0.090(12) Uiso 0.40 1 d P P 1 H20P H 0.9327 0.9498 0.4506 0.135 Uiso 0.40 1 calc PR P 1 H20Q H 0.8991 0.9919 0.4668 0.135 Uiso 0.40 1 calc PR P 1 H20R H 0.9557 0.9906 0.4876 0.135 Uiso 0.40 1 calc PR P 1 C211 C 0.8587(14) 0.9807(13) 0.8934(15) 0.079(10) Uiso 0.40 1 d P Q 1 H211 H 0.8323 1.0020 0.8919 0.095 Uiso 0.40 1 calc PR Q 1 C212 C 0.928(2) 0.9582(19) 0.942(2) 0.132(19) Uiso 0.40 1 d P Q 1 H21A H 0.9236 0.9250 0.9475 0.197 Uiso 0.40 1 calc PR Q 1 H21B H 0.9470 0.9714 0.9730 0.197 Uiso 0.40 1 calc PR Q 1 H21C H 0.9452 0.9632 0.9095 0.197 Uiso 0.40 1 calc PR Q 1 C213 C 0.871(2) 1.006(2) 0.974(2) 0.100(18) Uiso 0.30 1 d P Q 1 H21D H 0.8619 1.0364 0.9590 0.151 Uiso 0.40 1 calc PR Q 1 H21E H 0.8990 1.0092 1.0003 0.151 Uiso 0.40 1 calc PR Q 1 H21F H 0.8433 0.9928 0.9910 0.151 Uiso 0.40 1 calc PR Q 1 C214 C 0.5261(13) 0.7246(12) 0.1020(14) 0.044(8) Uiso 0.30 1 d PD R 1 H214 H 0.5071 0.7393 0.0735 0.053 Uiso 0.30 1 calc PR R 1 C215 C 0.5844(17) 0.7602(15) 0.0641(16) 0.073(12) Uiso 0.30 1 d PD R 1 H21G H 0.5673 0.7522 0.0295 0.109 Uiso 0.30 1 calc PR R 1 H21H H 0.6196 0.7553 0.0624 0.109 Uiso 0.30 1 calc PR R 1 H21I H 0.5783 0.7926 0.0723 0.109 Uiso 0.30 1 calc PR R 1 C216 C 0.5960(11) 0.7244(12) 0.1612(11) 0.067(8) Uiso 0.40 1 d PD R 1 H21J H 0.5870 0.7486 0.1860 0.100 Uiso 0.40 1 calc PR R 1 H21K H 0.6309 0.7267 0.1558 0.100 Uiso 0.40 1 calc PR R 1 H21L H 0.5891 0.6941 0.1763 0.100 Uiso 0.40 1 calc PR R 1 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 Mo1 0.0308(4) 0.0278(4) 0.0136(3) -0.0019(3) -0.0021(3) 0.0081(3) Mo2 0.0237(3) 0.0212(3) 0.0168(3) 0.0022(2) 0.0013(2) 0.0043(3) Mo3 0.0250(3) 0.0237(3) 0.0192(3) -0.0057(3) 0.0030(3) 0.0017(3) Mo4 0.0281(3) 0.0302(4) 0.0138(3) -0.0043(3) 0.0006(3) 0.0005(3) Mo5 0.0234(3) 0.0242(3) 0.0158(3) 0.0012(2) -0.0002(2) 0.0018(3) Mo6 0.0250(3) 0.0250(3) 0.0157(3) -0.0032(2) 0.0003(2) 0.0067(3) Mo7 0.0292(4) 0.0264(3) 0.0149(3) -0.0033(3) 0.0026(3) -0.0070(3) Mo8 0.0284(3) 0.0215(3) 0.0160(3) 0.0020(2) 0.0033(3) -0.0056(3) Mo9 0.0334(4) 0.0221(3) 0.0132(3) 0.0002(2) 0.0023(3) -0.0034(3) Mo10 0.0272(3) 0.0205(3) 0.0178(3) -0.0024(2) 0.0020(3) -0.0036(3) Mo11 0.0277(3) 0.0221(3) 0.0184(3) 0.0040(3) 0.0038(3) -0.0046(3) Mo12 0.0340(4) 0.0295(4) 0.0130(3) 0.0011(3) 0.0034(3) -0.0059(3) Mn1 0.0183(5) 0.0155(5) 0.0125(5) 0.0007(4) 0.0020(4) -0.0003(4) Mn2 0.0208(5) 0.0141(5) 0.0120(5) 0.0007(4) 0.0021(4) 0.0002(4) O1 0.027(3) 0.030(3) 0.019(3) -0.005(2) -0.001(2) 0.003(2) O2 0.052(4) 0.049(4) 0.018(3) 0.004(3) 0.006(3) 0.015(3) O3 0.041(4) 0.035(3) 0.037(3) -0.008(3) -0.017(3) 0.013(3) O4 0.023(3) 0.019(3) 0.027(3) 0.003(2) 0.000(2) -0.001(2) O5 0.028(3) 0.030(3) 0.018(3) 0.006(2) 0.004(2) 0.005(2) O6 0.031(3) 0.033(3) 0.025(3) 0.001(2) -0.001(2) 0.001(2) O7 0.040(3) 0.024(3) 0.037(3) 0.003(3) 0.009(3) 0.003(3) O8 0.021(3) 0.026(3) 0.021(3) -0.002(2) 0.003(2) 0.001(2) O9 0.023(3) 0.023(3) 0.018(3) -0.000(2) 0.004(2) -0.002(2) O10 0.037(3) 0.028(3) 0.046(4) -0.009(3) 0.001(3) 0.003(3) O11 0.031(3) 0.047(4) 0.021(3) -0.007(3) 0.003(2) 0.001(3) O12 0.029(3) 0.026(3) 0.024(3) -0.008(2) 0.002(2) -0.001(2) O13 0.044(4) 0.048(4) 0.023(3) 0.002(3) 0.008(3) 0.010(3) O14 0.039(4) 0.044(4) 0.037(4) -0.014(3) -0.013(3) 0.006(3) O15 0.025(3) 0.028(3) 0.014(2) 0.002(2) -0.000(2) -0.001(2) O16 0.041(3) 0.025(3) 0.032(3) 0.002(2) 0.001(3) 0.001(3) O17 0.027(3) 0.048(4) 0.022(3) -0.005(3) -0.002(2) 0.001(3) O18 0.027(3) 0.020(3) 0.023(3) 0.000(2) 0.007(2) -0.002(2) O19 0.023(3) 0.023(3) 0.020(3) 0.000(2) 0.001(2) 0.004(2) O20 0.041(3) 0.024(3) 0.028(3) -0.004(2) -0.005(3) 0.010(3) O21 0.031(3) 0.045(4) 0.017(3) 0.001(2) -0.000(2) 0.009(3) O22 0.024(3) 0.019(3) 0.019(3) 0.002(2) 0.001(2) -0.007(2) O23 0.024(3) 0.015(2) 0.023(3) -0.001(2) 0.002(2) -0.001(2) O24 0.021(3) 0.024(3) 0.018(3) -0.002(2) 0.003(2) -0.004(2) O25 0.038(3) 0.028(3) 0.018(3) -0.006(2) 0.009(2) -0.006(2) O26 0.033(3) 0.058(4) 0.017(3) -0.000(3) -0.002(2) -0.012(3) O27 0.025(3) 0.030(3) 0.018(3) -0.002(2) 0.002(2) -0.007(2) O28 0.024(3) 0.019(3) 0.018(3) 0.001(2) 0.003(2) 0.001(2) O29 0.047(4) 0.031(3) 0.033(3) -0.010(3) 0.012(3) -0.013(3) O30 0.035(3) 0.042(3) 0.021(3) 0.001(2) 0.009(2) -0.007(3) O31 0.051(4) 0.025(3) 0.032(3) 0.001(3) 0.006(3) -0.004(3) O32 0.032(3) 0.027(3) 0.016(3) 0.000(2) -0.000(2) -0.001(2) O33 0.053(4) 0.032(3) 0.029(3) -0.002(3) 0.018(3) -0.009(3) O34 0.047(4) 0.032(3) 0.025(3) 0.003(2) -0.011(3) -0.005(3) O35 0.023(3) 0.020(3) 0.020(3) -0.000(2) -0.002(2) 0.001(2) O36 0.024(3) 0.018(3) 0.019(3) -0.001(2) 0.002(2) 0.004(2) O37 0.033(3) 0.020(3) 0.014(2) -0.002(2) 0.002(2) -0.002(2) O38 0.033(3) 0.042(4) 0.021(3) 0.004(3) -0.000(2) -0.008(3) O39 0.046(4) 0.023(3) 0.033(3) -0.005(2) 0.008(3) -0.004(3) O40 0.022(3) 0.025(3) 0.019(3) 0.001(2) 0.001(2) -0.005(2) O41 0.035(3) 0.039(3) 0.025(3) 0.004(3) 0.006(2) -0.009(3) O42 0.045(4) 0.027(3) 0.027(3) 0.004(2) -0.001(3) -0.004(3) O43 0.023(3) 0.016(2) 0.019(3) 0.004(2) 0.004(2) -0.000(2) O44 0.034(3) 0.023(3) 0.018(3) 0.008(2) 0.000(2) -0.002(2) O45 0.026(3) 0.022(3) 0.021(3) -0.001(2) 0.003(2) 0.002(2) O46 0.045(4) 0.044(4) 0.027(3) -0.003(3) 0.011(3) -0.010(3) O47 0.041(4) 0.053(4) 0.023(3) 0.008(3) -0.007(3) -0.008(3) O48 0.026(3) 0.027(3) 0.017(3) 0.003(2) 0.002(2) 0.002(2) N1 0.032(4) 0.024(4) 0.049(5) 0.007(3) 0.010(3) -0.007(3) N2 0.028(4) 0.020(3) 0.036(4) 0.001(3) 0.001(3) -0.012(3) N3 0.040(4) 0.031(4) 0.037(4) -0.004(3) 0.004(3) 0.012(3) N4 0.040(4) 0.031(4) 0.044(5) 0.000(3) 0.002(4) 0.017(3) N5 0.092(8) 0.063(6) 0.030(5) -0.022(4) 0.012(5) 0.008(5) N6 0.028(4) 0.051(5) 0.035(4) 0.013(4) 0.004(3) 0.001(3) N7 0.067(6) 0.067(6) 0.028(4) 0.022(4) -0.004(4) -0.021(5) N8 0.127(10) 0.058(6) 0.032(5) -0.029(4) 0.027(6) -0.029(6) N9 0.074(7) 0.112(9) 0.032(5) 0.044(5) -0.013(5) -0.035(6) N10 0.026(4) 0.051(5) 0.046(5) 0.015(4) 0.001(3) -0.000(3) N11 0.077(7) 0.039(5) 0.057(6) -0.011(4) 0.027(5) -0.024(5) N12 0.040(5) 0.027(4) 0.073(6) -0.020(4) -0.012(4) 0.002(3) C1 0.024(4) 0.025(4) 0.033(4) 0.005(3) 0.006(3) -0.002(3) C2 0.024(4) 0.036(5) 0.024(4) -0.003(3) 0.005(3) -0.005(3) C3 0.026(4) 0.023(4) 0.032(4) 0.001(3) -0.001(3) -0.010(3) C4 0.030(4) 0.018(4) 0.028(4) 0.001(3) 0.005(3) -0.001(3) C21 0.022(4) 0.018(4) 0.027(4) 0.002(3) 0.004(3) -0.008(3) C22 0.028(4) 0.021(4) 0.024(4) 0.001(3) 0.001(3) -0.008(3) C23 0.029(4) 0.017(4) 0.027(4) 0.001(3) 0.007(3) -0.009(3) C24 0.025(4) 0.022(4) 0.027(4) 0.000(3) -0.000(3) -0.004(3) C41 0.026(4) 0.025(4) 0.026(4) -0.001(3) 0.001(3) 0.008(3) C42 0.025(4) 0.021(4) 0.030(4) 0.002(3) -0.000(3) 0.004(3) C43 0.031(4) 0.029(4) 0.023(4) 0.006(3) 0.008(3) 0.005(3) C44 0.030(4) 0.019(4) 0.028(4) -0.005(3) 0.009(3) 0.003(3) C45 0.031(4) 0.022(4) 0.024(4) 0.002(3) 0.002(3) 0.004(3) C46 0.032(4) 0.040(5) 0.025(4) -0.004(4) -0.001(3) 0.016(4) C47 0.031(4) 0.017(4) 0.030(4) 0.005(3) 0.003(3) 0.007(3) C48 0.032(4) 0.030(4) 0.023(4) 0.003(3) 0.005(3) 0.006(3) C51 0.119(11) 0.044(6) 0.046(7) -0.020(5) 0.027(7) -0.014(7) C55 0.095(10) 0.079(9) 0.029(5) -0.027(6) -0.017(6) 0.039(7) C56 0.111(12) 0.093(10) 0.030(6) -0.015(6) -0.021(7) 0.036(9) C67 0.036(5) 0.063(7) 0.051(6) 0.015(5) 0.008(5) 0.001(5) C68 0.036(5) 0.053(7) 0.071(8) 0.015(6) 0.010(5) 0.009(5) C69 0.048(6) 0.052(7) 0.071(8) 0.011(6) 0.000(6) 0.005(5) C70 0.076(9) 0.056(8) 0.086(10) 0.002(7) 0.013(8) 0.001(7) C71 0.037(6) 0.077(9) 0.067(8) 0.005(6) 0.006(5) -0.005(6) C72 0.030(5) 0.056(7) 0.103(10) 0.007(7) 0.007(6) -0.003(5) C73 0.052(7) 0.067(9) 0.099(11) -0.005(8) 0.010(7) -0.009(6) C74 0.071(9) 0.057(8) 0.144(15) -0.004(9) 0.022(10) 0.001(7) C75 0.055(7) 0.063(7) 0.043(6) 0.017(5) -0.006(5) -0.015(6) C76 0.050(7) 0.082(9) 0.055(7) 0.026(6) 0.008(6) -0.004(6) C77 0.088(9) 0.031(6) 0.084(9) 0.004(6) -0.037(8) 0.005(6) C78 0.106(12) 0.058(9) 0.092(11) 0.010(8) -0.012(9) -0.020(8) C79 0.058(7) 0.074(9) 0.059(7) 0.014(6) -0.014(6) 0.002(6) C83 0.073(8) 0.074(8) 0.029(5) 0.019(5) 0.009(5) -0.007(6) C84 0.089(10) 0.132(15) 0.036(7) -0.006(8) 0.016(7) -0.028(10) C85 0.085(11) 0.140(16) 0.056(8) 0.005(9) 0.026(8) 0.034(10) C86 0.128(16) 0.20(2) 0.071(11) -0.014(13) 0.030(11) 0.083(16) C87 0.064(7) 0.067(8) 0.045(6) 0.029(6) -0.009(5) -0.032(6) C88 0.055(7) 0.061(7) 0.044(6) 0.017(5) -0.005(5) 0.002(5) C89 0.056(7) 0.059(7) 0.035(5) 0.004(5) -0.007(5) -0.003(5) C90 0.058(7) 0.104(11) 0.043(6) 0.004(7) -0.002(6) -0.020(7) C91 0.076(8) 0.084(9) 0.040(6) 0.029(6) -0.013(6) -0.036(7) C92 0.092(11) 0.112(13) 0.071(9) 0.050(9) -0.019(8) -0.053(10) C95 0.071(7) 0.066(7) 0.030(5) 0.032(5) 0.001(5) -0.001(6) C96 0.094(10) 0.055(7) 0.072(9) 0.042(7) 0.004(8) 0.011(7) C97 0.106(12) 0.053(8) 0.075(9) 0.000(7) -0.022(8) 0.020(8) C99 0.140(14) 0.079(10) 0.049(7) -0.037(7) 0.044(8) -0.055(9) C100 0.108(12) 0.051(7) 0.070(9) 0.002(6) 0.018(8) -0.017(7) C103 0.093(9) 0.058(7) 0.032(5) -0.005(5) -0.013(6) -0.016(7) C104 0.143(15) 0.106(13) 0.047(8) 0.025(8) -0.045(9) -0.051(12) C107 0.139(14) 0.086(10) 0.032(6) -0.013(6) 0.024(7) -0.045(10) C108 0.135(14) 0.094(11) 0.047(7) -0.003(7) 0.006(8) -0.062(10) C111 0.110(10) 0.043(6) 0.037(6) -0.015(5) 0.026(6) 0.004(6) C112 0.142(16) 0.048(8) 0.094(12) -0.013(8) 0.059(12) 0.007(9) C113 0.130(17) 0.073(12) 0.17(2) 0.013(13) 0.061(15) 0.041(12) C115 0.068(8) 0.095(10) 0.050(7) 0.054(7) -0.031(6) -0.044(7) C116 0.071(9) 0.092(10) 0.077(9) 0.052(8) -0.017(7) -0.036(8) C117 0.083(10) 0.089(11) 0.077(9) 0.039(8) -0.027(8) -0.037(8) C134 0.081(10) 0.043(7) 0.140(15) 0.017(8) 0.036(10) -0.003(7) C136 0.027(5) 0.064(7) 0.063(7) -0.014(6) 0.011(5) -0.008(5) C138 0.076(9) 0.063(8) 0.084(10) 0.001(7) 0.020(8) 0.004(7) C139 0.058(8) 0.124(14) 0.085(11) 0.040(10) -0.001(8) 0.010(9) C143 0.043(8) 0.050(9) 0.056(9) 0.021(7) 0.001(7) 0.008(7) C201 0.074(9) 0.071(9) 0.063(8) -0.004(7) -0.012(7) -0.019(7) C202 0.108(12) 0.050(7) 0.081(10) -0.006(7) 0.029(9) -0.017(8) C203 0.103(11) 0.028(6) 0.129(13) -0.018(7) 0.039(10) -0.013(7) C204 0.077(10) 0.056(9) 0.185(19) -0.039(11) 0.033(11) -0.025(8) C205 0.102(11) 0.026(6) 0.108(12) 0.005(6) -0.012(9) 0.004(6) C206 0.086(10) 0.054(8) 0.079(9) -0.005(7) -0.009(8) 0.010(7) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mo1 O2 1.698(6) . ? Mo1 O3 1.702(6) . ? Mo1 O1 1.909(6) . ? Mo1 O5 1.925(6) . ? Mo1 O23 2.370(5) . ? Mo1 O4 2.384(5) . ? Mo2 O6 1.697(6) . ? Mo2 O7 1.705(6) . ? Mo2 O5 1.919(5) . ? Mo2 O8 1.927(5) . ? Mo2 O23 2.360(5) . ? Mo2 O9 2.386(5) . ? Mo3 O10 1.700(6) . ? Mo3 O11 1.702(6) . ? Mo3 O8 1.917(5) . ? Mo3 O12 1.931(6) . ? Mo3 O22 2.325(5) . ? Mo3 O9 2.361(5) . ? Mo4 O14 1.691(6) . ? Mo4 O13 1.701(6) . ? Mo4 O15 1.904(5) . ? Mo4 O12 1.914(6) . ? Mo4 O18 2.344(5) . ? Mo4 O22 2.366(5) . ? Mo5 O17 1.694(6) . ? Mo5 O16 1.710(6) . ? Mo5 O19 1.913(5) . ? Mo5 O15 1.929(5) . ? Mo5 O18 2.360(5) . ? Mo5 O24 2.396(5) . ? Mo6 O20 1.695(6) . ? Mo6 O21 1.703(6) . ? Mo6 O19 1.926(5) . ? Mo6 O1 1.927(5) . ? Mo6 O4 2.333(5) . ? Mo6 O24 2.355(5) . ? Mo7 O26 1.697(6) . ? Mo7 O29 1.706(6) . ? Mo7 O25 1.909(5) . ? Mo7 O27 1.921(5) . ? Mo7 O48 2.325(5) . ? Mo7 O28 2.347(5) . ? Mo8 O30 1.699(5) . ? Mo8 O31 1.710(6) . ? Mo8 O27 1.916(5) . ? Mo8 O32 1.923(5) . ? Mo8 O35 2.332(5) . ? Mo8 O28 2.417(5) . ? Mo9 O34 1.699(6) . ? Mo9 O33 1.704(6) . ? Mo9 O37 1.914(5) . ? Mo9 O32 1.927(5) . ? Mo9 O35 2.328(5) . ? Mo9 O36 2.375(5) . ? Mo10 O39 1.702(6) . ? Mo10 O38 1.707(6) . ? Mo10 O37 1.916(5) . ? Mo10 O40 1.918(5) . ? Mo10 O36 2.340(5) . ? Mo10 O43 2.350(5) . ? Mo11 O42 1.700(6) . ? Mo11 O41 1.701(6) . ? Mo11 O40 1.913(5) . ? Mo11 O44 1.928(5) . ? Mo11 O45 2.331(5) . ? Mo11 O43 2.406(5) . ? Mo12 O46 1.698(6) . ? Mo12 O47 1.700(6) . ? Mo12 O44 1.920(5) . ? Mo12 O25 1.927(6) . ? Mo12 O45 2.357(5) . ? Mo12 O48 2.395(5) . ? Mn1 O24 1.965(5) . ? Mn1 O9 1.968(5) . ? Mn1 O23 1.980(5) . ? Mn1 O18 1.990(6) . ? Mn1 O4 1.992(5) . ? Mn1 O22 2.001(5) . ? Mn2 O28 1.928(5) . ? Mn2 O43 1.930(5) . ? Mn2 O48 1.965(5) . ? Mn2 O36 1.979(5) . ? Mn2 O45 2.043(5) . ? Mn2 O35 2.067(5) . ? O4 C2 1.436(9) . ? O9 C4 1.437(9) . ? O18 C3 1.429(9) . ? O22 C23 1.437(8) . ? O23 C24 1.439(9) . ? O24 C22 1.435(9) . ? O28 C44 1.443(9) . ? O35 C48 1.427(9) . ? O36 C42 1.427(9) . ? O43 C47 1.447(9) . ? O45 C43 1.428(9) . ? O48 C46 1.457(9) . ? O49 C5 1.25(2) . ? O50 C5' 1.228(19) . ? O51 C25 1.23(2) . ? O52 C25' 1.23(2) . ? O53 C201 1.37(2) . ? O54 C205 1.27(2) . ? O55 C207 1.25(4) . ? O56 C211 1.21(4) . ? O57 C214 1.11(2) . ? N1 C5 1.349(17) . ? N1 C1 1.478(10) . ? N2 C25' 1.335(17) . ? N2 C21 1.484(9) . ? N3 C25 1.304(18) . ? N3 C41 1.475(10) . ? N4 C5' 1.230(17) . ? N4 C45 1.473(10) . ? N5 C55 1.499(14) . ? N5 C51 1.509(14) . ? N5 C59 1.522(15) . ? N5 C63 1.553(16) . ? N6 C75 1.492(13) . ? N6 C71 1.504(14) . ? N6 C79 1.538(13) . ? N6 C67 1.566(12) . ? N7 C83 1.463(15) . ? N7 C91 1.526(14) . ? N7 C87 1.541(12) . ? N7 C95 1.549(14) . ? N8 C103 1.504(16) . ? N8 C107 1.508(14) . ? N8 C111 1.510(17) . ? N8 C99 1.524(15) . ? N9 C123 1.492(16) . ? N9 C115 1.507(13) . ? N9 C119 1.517(18) . ? N9 C127 1.523(18) . ? N10 C139 1.482(13) . ? N10 C143 1.516(12) . ? N10 C131 1.520(12) . ? N10 C135 1.544(13) . ? N11 C201 1.376(17) . ? N11 C202 1.378(15) . ? N11 C203 1.460(15) . ? N12 C204 1.395(16) . ? N12 C205 1.399(15) . ? N12 C206 1.424(15) . ? N13 C208 1.324(18) . ? N13 C207 1.347(19) . ? N13 C209 1.39(4) . ? N14 C211 1.20(4) . ? N14 C213 1.28(6) . ? N14 C212 1.39(5) . ? N15 C214 1.11(4) . ? N15 C215 1.497(19) . ? N15 C216 1.532(19) . ? C1 C2 1.516(11) . ? C1 C3 1.538(11) . ? C1 C4 1.549(11) . ? C5 C7 1.537(17) . ? C5' C7' 1.524(16) . ? C6 C7 1.3900 . ? C6 C11 1.3900 . ? C7 C8 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C10 C15 1.3900 . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C13 C19 1.426(14) . ? C14 C15 1.3900 . ? C14 C16 1.425(16) . ? C16 C17 1.396(17) . ? C17 C18 1.405(17) . ? C18 C19 1.390(16) . ? C6' C7' 1.3900 . ? C6' C11' 1.3900 . ? C7' C8' 1.3900 . ? C8' C9' 1.3900 . ? C9' C10' 1.3900 . ? C10' C11' 1.3900 . ? C10' C15' 1.3900 . ? C11' C12' 1.3900 . ? C12' C13' 1.3900 . ? C13' C14' 1.3900 . ? C13' C19' 1.438(15) . ? C14' C15' 1.3900 . ? C14' C16' 1.424(15) . ? C16' C17' 1.390(17) . ? C17' C18' 1.414(17) . ? C18' C19' 1.402(17) . ? C21 C22 1.528(11) . ? C21 C23 1.528(10) . ? C21 C24 1.535(11) . ? C25 C27 1.542(17) . ? C25' C27' 1.548(17) . ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C31 C32 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C33 C39 1.424(15) . ? C34 C35 1.3900 . ? C34 C36 1.426(16) . ? C36 C37 1.395(17) . ? C37 C38 1.396(16) . ? C38 C39 1.395(16) . ? C26' C27' 1.3900 . ? C26' C31' 1.3900 . ? C27' C28' 1.3900 . ? C28' C29' 1.3900 . ? C29' C30' 1.3900 . ? C30' C31' 1.3900 . ? C30' C35' 1.3900 . ? C31' C32' 1.3900 . ? C32' C33' 1.3900 . ? C33' C34' 1.3900 . ? C33' C39' 1.417(15) . ? C34' C35' 1.3900 . ? C34' C36' 1.422(16) . ? C36' C37' 1.386(17) . ? C37' C38' 1.390(17) . ? C38' C39' 1.396(16) . ? C41 C44 1.525(11) . ? C41 C42 1.535(11) . ? C41 C43 1.536(11) . ? C45 C47 1.528(11) . ? C45 C46 1.529(11) . ? C45 C48 1.541(11) . ? C51 C52 1.55(2) . ? C52 C53 1.57(2) . ? C53 C54 1.43(2) . ? C55 C56 1.474(17) . ? C56 C57 1.50(2) . ? C57 C58 1.43(3) . ? C59 C60 1.510(17) . ? C60 C61 1.47(2) . ? C61 C62 1.44(3) . ? C63 C64 1.490(14) . ? C64 C65 1.512(15) . ? C65 C66 1.426(17) . ? C67 C68 1.459(16) . ? C68 C69 1.498(15) . ? C69 C70 1.395(17) . ? C71 C72 1.484(16) . ? C72 C73 1.457(18) . ? C73 C74 1.448(19) . ? C75 C76 1.456(17) . ? C76 C77 1.511(17) . ? C77 C78 1.45(2) . ? C79 C80 1.44(3) . ? C80 C81 1.505(18) . ? C81 C82 1.496(19) . ? C80' C81' 1.509(18) . ? C81' C82' 1.51(2) . ? C83 C84 1.514(17) . ? C84 C85 1.56(2) . ? C85 C86 1.48(2) . ? C87 C88 1.551(15) . ? C88 C89 1.522(15) . ? C89 C90 1.529(15) . ? C91 C92 1.541(16) . ? C92 C93 1.50(2) . ? C93 C94 1.46(3) . ? C95 C96 1.505(16) . ? C96 C97 1.517(19) . ? C97 C98 1.480(18) . ? C99 C100 1.505(17) . ? C100 C101 1.554(16) . ? C101 C102 1.488(18) . ? C401 C402 1.499(18) . ? C103 C104 1.569(19) . ? C104 C105 1.47(3) . ? C105 C106 1.52(3) . ? C107 C108 1.527(18) . ? C108 C109 1.56(2) . ? C109 C110 1.513(17) . ? C111 C112 1.479(18) . ? C112 C113 1.51(3) . ? C113 C114 1.39(3) . ? C115 C116 1.488(15) . ? C116 C117 1.566(17) . ? C117 C118 1.48(2) . ? C119 C120 1.50(2) . ? C120 C121 1.53(2) . ? C121 C122 1.47(3) . ? C419 C420 1.55(5) . ? C420 C421 1.48(6) . ? C421 C422 1.53(7) . ? C123 C124 1.49(2) . ? C124 C125 1.49(2) . ? C125 C126 1.52(2) . ? C127 C128 1.529(16) . ? C128 C129 1.478(18) . ? C129 C130 1.50(2) . ? C428 C429 1.504(19) . ? C429 C430 1.50(2) . ? C131 C132 1.459(14) . ? C132 C133 1.497(14) . ? C133 C134 1.446(14) . ? C135 C136 1.467(13) . ? C136 C137 1.482(13) . ? C137 C138 1.460(14) . ? C139 C140 1.458(14) . ? C140 C141 1.498(15) . ? C141 C142 1.498(16) . ? C143 C144 1.472(15) . ? C441 C442 1.46(5) . ? C144 C145 1.464(17) . ? C145 C146 1.470(19) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Mo1 O3 105.7(3) . . ? O2 Mo1 O1 102.4(3) . . ? O3 Mo1 O1 99.1(3) . . ? O2 Mo1 O5 98.6(3) . . ? O3 Mo1 O5 102.3(3) . . ? O1 Mo1 O5 144.7(2) . . ? O2 Mo1 O23 160.5(3) . . ? O3 Mo1 O23 92.7(3) . . ? O1 Mo1 O23 80.51(19) . . ? O5 Mo1 O23 70.69(19) . . ? O2 Mo1 O4 91.7(3) . . ? O3 Mo1 O4 161.6(3) . . ? O1 Mo1 O4 70.7(2) . . ? O5 Mo1 O4 80.6(2) . . ? O23 Mo1 O4 70.90(18) . . ? O6 Mo2 O7 104.9(3) . . ? O6 Mo2 O5 102.1(3) . . ? O7 Mo2 O5 97.9(3) . . ? O6 Mo2 O8 99.6(2) . . ? O7 Mo2 O8 102.7(3) . . ? O5 Mo2 O8 144.9(2) . . ? O6 Mo2 O23 92.6(2) . . ? O7 Mo2 O23 161.1(2) . . ? O5 Mo2 O23 71.0(2) . . ? O8 Mo2 O23 80.9(2) . . ? O6 Mo2 O9 161.4(2) . . ? O7 Mo2 O9 93.0(2) . . ? O5 Mo2 O9 79.9(2) . . ? O8 Mo2 O9 71.07(19) . . ? O23 Mo2 O9 70.32(18) . . ? O10 Mo3 O11 105.4(3) . . ? O10 Mo3 O8 101.8(3) . . ? O11 Mo3 O8 98.6(2) . . ? O10 Mo3 O12 97.6(3) . . ? O11 Mo3 O12 101.9(3) . . ? O8 Mo3 O12 146.8(2) . . ? O10 Mo3 O22 160.9(2) . . ? O11 Mo3 O22 92.4(2) . . ? O8 Mo3 O22 81.9(2) . . ? O12 Mo3 O22 71.5(2) . . ? O10 Mo3 O9 91.6(2) . . ? O11 Mo3 O9 162.0(2) . . ? O8 Mo3 O9 71.79(19) . . ? O12 Mo3 O9 81.0(2) . . ? O22 Mo3 O9 71.61(17) . . ? O14 Mo4 O13 105.1(3) . . ? O14 Mo4 O15 102.6(3) . . ? O13 Mo4 O15 98.3(3) . . ? O14 Mo4 O12 98.7(3) . . ? O13 Mo4 O12 102.2(3) . . ? O15 Mo4 O12 145.4(2) . . ? O14 Mo4 O18 92.4(3) . . ? O13 Mo4 O18 161.4(3) . . ? O15 Mo4 O18 71.23(19) . . ? O12 Mo4 O18 81.0(2) . . ? O14 Mo4 O22 161.4(3) . . ? O13 Mo4 O22 92.3(3) . . ? O15 Mo4 O22 80.8(2) . . ? O12 Mo4 O22 70.8(2) . . ? O18 Mo4 O22 71.24(18) . . ? O17 Mo5 O16 105.5(3) . . ? O17 Mo5 O19 100.0(2) . . ? O16 Mo5 O19 102.2(3) . . ? O17 Mo5 O15 101.6(2) . . ? O16 Mo5 O15 98.6(3) . . ? O19 Mo5 O15 144.6(2) . . ? O17 Mo5 O18 92.4(3) . . ? O16 Mo5 O18 160.8(2) . . ? O19 Mo5 O18 80.94(19) . . ? O15 Mo5 O18 70.5(2) . . ? O17 Mo5 O24 161.1(3) . . ? O16 Mo5 O24 92.8(2) . . ? O19 Mo5 O24 70.96(19) . . ? O15 Mo5 O24 79.73(19) . . ? O18 Mo5 O24 70.09(18) . . ? O20 Mo6 O21 105.9(3) . . ? O20 Mo6 O19 101.7(2) . . ? O21 Mo6 O19 98.3(2) . . ? O20 Mo6 O1 97.8(3) . . ? O21 Mo6 O1 102.0(2) . . ? O19 Mo6 O1 146.7(2) . . ? O20 Mo6 O4 160.7(2) . . ? O21 Mo6 O4 92.4(2) . . ? O19 Mo6 O4 81.5(2) . . ? O1 Mo6 O4 71.6(2) . . ? O20 Mo6 O24 91.3(2) . . ? O21 Mo6 O24 161.8(2) . . ? O19 Mo6 O24 71.72(19) . . ? O1 Mo6 O24 81.1(2) . . ? O4 Mo6 O24 71.41(18) . . ? O26 Mo7 O29 106.2(3) . . ? O26 Mo7 O25 102.6(3) . . ? O29 Mo7 O25 97.1(3) . . ? O26 Mo7 O27 97.4(3) . . ? O29 Mo7 O27 102.5(3) . . ? O25 Mo7 O27 146.8(2) . . ? O26 Mo7 O48 93.1(3) . . ? O29 Mo7 O48 159.6(3) . . ? O25 Mo7 O48 71.6(2) . . ? O27 Mo7 O48 81.1(2) . . ? O26 Mo7 O28 161.1(3) . . ? O29 Mo7 O28 91.7(3) . . ? O25 Mo7 O28 80.8(2) . . ? O27 Mo7 O28 72.1(2) . . ? O48 Mo7 O28 70.10(18) . . ? O30 Mo8 O31 105.9(3) . . ? O30 Mo8 O27 100.0(3) . . ? O31 Mo8 O27 101.7(3) . . ? O30 Mo8 O32 102.7(3) . . ? O31 Mo8 O32 97.5(3) . . ? O27 Mo8 O32 144.9(2) . . ? O30 Mo8 O35 92.4(2) . . ? O31 Mo8 O35 160.5(3) . . ? O27 Mo8 O35 81.5(2) . . ? O32 Mo8 O35 71.2(2) . . ? O30 Mo8 O28 161.4(2) . . ? O31 Mo8 O28 92.0(2) . . ? O27 Mo8 O28 70.56(19) . . ? O32 Mo8 O28 79.7(2) . . ? O35 Mo8 O28 70.68(17) . . ? O34 Mo9 O33 105.2(3) . . ? O34 Mo9 O37 101.9(3) . . ? O33 Mo9 O37 98.7(3) . . ? O34 Mo9 O32 98.0(3) . . ? O33 Mo9 O32 102.7(3) . . ? O37 Mo9 O32 145.7(2) . . ? O34 Mo9 O35 160.6(2) . . ? O33 Mo9 O35 93.2(3) . . ? O37 Mo9 O35 81.2(2) . . ? O32 Mo9 O35 71.2(2) . . ? O34 Mo9 O36 90.0(2) . . ? O33 Mo9 O36 163.1(3) . . ? O37 Mo9 O36 70.42(19) . . ? O32 Mo9 O36 82.0(2) . . ? O35 Mo9 O36 72.81(18) . . ? O39 Mo10 O38 105.6(3) . . ? O39 Mo10 O37 97.3(3) . . ? O38 Mo10 O37 101.6(2) . . ? O39 Mo10 O40 103.0(3) . . ? O38 Mo10 O40 98.6(2) . . ? O37 Mo10 O40 146.2(2) . . ? O39 Mo10 O36 159.4(3) . . ? O38 Mo10 O36 93.6(2) . . ? O37 Mo10 O36 71.20(19) . . ? O40 Mo10 O36 80.81(19) . . ? O39 Mo10 O43 91.4(2) . . ? O38 Mo10 O43 162.2(2) . . ? O37 Mo10 O43 81.01(19) . . ? O40 Mo10 O43 71.84(19) . . ? O36 Mo10 O43 70.37(17) . . ? O42 Mo11 O41 105.1(3) . . ? O42 Mo11 O40 100.8(3) . . ? O41 Mo11 O40 100.3(3) . . ? O42 Mo11 O44 98.3(3) . . ? O41 Mo11 O44 102.7(3) . . ? O40 Mo11 O44 145.0(2) . . ? O42 Mo11 O45 161.1(2) . . ? O41 Mo11 O45 92.8(2) . . ? O40 Mo11 O45 81.4(2) . . ? O44 Mo11 O45 71.4(2) . . ? O42 Mo11 O43 92.2(2) . . ? O41 Mo11 O43 161.9(2) . . ? O40 Mo11 O43 70.60(19) . . ? O44 Mo11 O43 79.6(2) . . ? O45 Mo11 O43 70.67(17) . . ? O46 Mo12 O47 105.0(3) . . ? O46 Mo12 O44 102.8(3) . . ? O47 Mo12 O44 98.7(3) . . ? O46 Mo12 O25 99.3(3) . . ? O47 Mo12 O25 101.8(3) . . ? O44 Mo12 O25 144.7(2) . . ? O46 Mo12 O45 93.4(3) . . ? O47 Mo12 O45 160.6(3) . . ? O44 Mo12 O45 71.0(2) . . ? O25 Mo12 O45 80.6(2) . . ? O46 Mo12 O48 162.5(3) . . ? O47 Mo12 O48 90.8(2) . . ? O44 Mo12 O48 81.5(2) . . ? O25 Mo12 O48 69.7(2) . . ? O45 Mo12 O48 71.79(18) . . ? O24 Mn1 O9 179.9(2) . . ? O24 Mn1 O23 92.4(2) . . ? O9 Mn1 O23 87.6(2) . . ? O24 Mn1 O18 87.4(2) . . ? O9 Mn1 O18 92.6(2) . . ? O23 Mn1 O18 179.6(2) . . ? O24 Mn1 O4 87.5(2) . . ? O9 Mn1 O4 92.6(2) . . ? O23 Mn1 O4 87.9(2) . . ? O18 Mn1 O4 92.5(2) . . ? O24 Mn1 O22 92.5(2) . . ? O9 Mn1 O22 87.4(2) . . ? O23 Mn1 O22 92.8(2) . . ? O18 Mn1 O22 86.8(2) . . ? O4 Mn1 O22 179.3(2) . . ? O28 Mn2 O43 180.0(3) . . ? O28 Mn2 O48 87.2(2) . . ? O43 Mn2 O48 92.9(2) . . ? O28 Mn2 O36 92.5(2) . . ? O43 Mn2 O36 87.5(2) . . ? O48 Mn2 O36 179.6(2) . . ? O28 Mn2 O45 92.8(2) . . ? O43 Mn2 O45 87.2(2) . . ? O48 Mn2 O45 88.1(2) . . ? O36 Mn2 O45 92.2(2) . . ? O28 Mn2 O35 86.8(2) . . ? O43 Mn2 O35 93.2(2) . . ? O48 Mn2 O35 92.5(2) . . ? O36 Mn2 O35 87.2(2) . . ? O45 Mn2 O35 179.3(2) . . ? Mo1 O1 Mo6 122.0(3) . . ? C2 O4 Mn1 115.7(4) . . ? C2 O4 Mo6 122.1(5) . . ? Mn1 O4 Mo6 100.5(2) . . ? C2 O4 Mo1 122.5(5) . . ? Mn1 O4 Mo1 100.2(2) . . ? Mo6 O4 Mo1 90.68(18) . . ? Mo2 O5 Mo1 121.9(3) . . ? Mo3 O8 Mo2 122.0(3) . . ? C4 O9 Mn1 116.5(4) . . ? C4 O9 Mo3 122.0(4) . . ? Mn1 O9 Mo3 100.4(2) . . ? C4 O9 Mo2 121.8(4) . . ? Mn1 O9 Mo2 100.8(2) . . ? Mo3 O9 Mo2 90.18(17) . . ? Mo4 O12 Mo3 121.5(3) . . ? Mo4 O15 Mo5 121.6(3) . . ? C3 O18 Mn1 115.9(5) . . ? C3 O18 Mo4 121.3(5) . . ? Mn1 O18 Mo4 101.5(2) . . ? C3 O18 Mo5 121.3(5) . . ? Mn1 O18 Mo5 101.5(2) . . ? Mo4 O18 Mo5 90.66(18) . . ? Mo5 O19 Mo6 122.2(3) . . ? C23 O22 Mn1 115.8(4) . . ? C23 O22 Mo3 121.6(4) . . ? Mn1 O22 Mo3 100.6(2) . . ? C23 O22 Mo4 122.2(4) . . ? Mn1 O22 Mo4 100.4(2) . . ? Mo3 O22 Mo4 91.33(18) . . ? C24 O23 Mn1 115.8(4) . . ? C24 O23 Mo2 122.4(4) . . ? Mn1 O23 Mo2 101.3(2) . . ? C24 O23 Mo1 120.9(4) . . ? Mn1 O23 Mo1 101.0(2) . . ? Mo2 O23 Mo1 90.53(17) . . ? C22 O24 Mn1 116.5(4) . . ? C22 O24 Mo6 123.0(4) . . ? Mn1 O24 Mo6 100.6(2) . . ? C22 O24 Mo5 120.6(4) . . ? Mn1 O24 Mo5 101.0(2) . . ? Mo6 O24 Mo5 90.05(17) . . ? Mo7 O25 Mo12 122.5(3) . . ? Mo8 O27 Mo7 122.1(3) . . ? C44 O28 Mn2 115.9(4) . . ? C44 O28 Mo7 121.6(4) . . ? Mn2 O28 Mo7 101.6(2) . . ? C44 O28 Mo8 121.5(4) . . ? Mn2 O28 Mo8 101.9(2) . . ? Mo7 O28 Mo8 89.61(17) . . ? Mo8 O32 Mo9 121.0(3) . . ? C48 O35 Mn2 114.0(4) . . ? C48 O35 Mo9 123.3(4) . . ? Mn2 O35 Mo9 99.4(2) . . ? C48 O35 Mo8 122.6(5) . . ? Mn2 O35 Mo8 100.6(2) . . ? Mo9 O35 Mo8 91.96(18) . . ? C42 O36 Mn2 116.3(4) . . ? C42 O36 Mo10 120.7(4) . . ? Mn2 O36 Mo10 100.5(2) . . ? C42 O36 Mo9 122.8(4) . . ? Mn2 O36 Mo9 100.5(2) . . ? Mo10 O36 Mo9 90.78(17) . . ? Mo9 O37 Mo10 122.5(3) . . ? Mo11 O40 Mo10 122.2(3) . . ? C47 O43 Mn2 116.1(4) . . ? C47 O43 Mo10 121.1(4) . . ? Mn2 O43 Mo10 101.7(2) . . ? C47 O43 Mo11 121.9(4) . . ? Mn2 O43 Mo11 101.5(2) . . ? Mo10 O43 Mo11 89.72(17) . . ? Mo12 O44 Mo11 121.3(3) . . ? C43 O45 Mn2 115.4(4) . . ? C43 O45 Mo11 121.7(5) . . ? Mn2 O45 Mo11 100.6(2) . . ? C43 O45 Mo12 123.1(4) . . ? Mn2 O45 Mo12 99.6(2) . . ? Mo11 O45 Mo12 91.34(18) . . ? C46 O48 Mn2 116.4(5) . . ? C46 O48 Mo7 121.0(5) . . ? Mn2 O48 Mo7 101.2(2) . . ? C46 O48 Mo12 121.9(5) . . ? Mn2 O48 Mo12 100.6(2) . . ? Mo7 O48 Mo12 90.84(18) . . ? C5 N1 C1 124.7(9) . . ? C25' N2 C21 124.6(9) . . ? C25 N3 C41 129.6(10) . . ? C5' N4 C45 134.5(10) . . ? C55 N5 C51 109.6(10) . . ? C55 N5 C59 110.8(10) . . ? C51 N5 C59 105.8(8) . . ? C55 N5 C63 108.0(8) . . ? C51 N5 C63 112.8(11) . . ? C59 N5 C63 109.9(10) . . ? C75 N6 C71 111.4(8) . . ? C75 N6 C79 110.9(9) . . ? C71 N6 C79 109.5(9) . . ? C75 N6 C67 109.7(7) . . ? C71 N6 C67 108.4(8) . . ? C79 N6 C67 106.7(8) . . ? C83 N7 C91 112.9(10) . . ? C83 N7 C87 114.0(9) . . ? C91 N7 C87 103.1(7) . . ? C83 N7 C95 107.7(7) . . ? C91 N7 C95 110.3(10) . . ? C87 N7 C95 108.7(9) . . ? C103 N8 C107 111.9(11) . . ? C103 N8 C111 106.1(7) . . ? C107 N8 C111 111.4(11) . . ? C103 N8 C99 110.6(11) . . ? C107 N8 C99 105.4(8) . . ? C111 N8 C99 111.6(11) . . ? C123 N9 C115 110.2(11) . . ? C123 N9 C119 118.8(12) . . ? C115 N9 C119 105.8(9) . . ? C123 N9 C127 108.1(9) . . ? C115 N9 C127 111.4(12) . . ? C119 N9 C127 102.3(12) . . ? C139 N10 C143 113.3(10) . . ? C139 N10 C131 110.2(9) . . ? C143 N10 C131 108.0(9) . . ? C139 N10 C135 111.2(9) . . ? C143 N10 C135 104.7(9) . . ? C131 N10 C135 109.1(9) . . ? C201 N11 C202 122.3(11) . . ? C201 N11 C203 119.0(10) . . ? C202 N11 C203 118.7(11) . . ? C204 N12 C205 120.1(11) . . ? C204 N12 C206 119.7(12) . . ? C205 N12 C206 120.1(11) . . ? C208 N13 C207 117(3) . . ? C208 N13 C209 129(3) . . ? C207 N13 C209 107(3) . . ? C211 N14 C213 119(4) . . ? C211 N14 C212 122(4) . . ? C213 N14 C212 117(4) . . ? C214 N15 C215 113(3) . . ? C214 N15 C216 123(3) . . ? C215 N15 C216 121(3) . . ? N1 C1 C2 108.1(6) . . ? N1 C1 C3 107.5(7) . . ? C2 C1 C3 112.9(7) . . ? N1 C1 C4 104.0(6) . . ? C2 C1 C4 112.3(7) . . ? C3 C1 C4 111.4(7) . . ? O4 C2 C1 114.2(6) . . ? O18 C3 C1 114.1(6) . . ? O9 C4 C1 113.4(6) . . ? O49 C5 N1 123.4(14) . . ? O49 C5 C7 119.4(13) . . ? N1 C5 C7 117.2(12) . . ? O50 C5' N4 118.0(14) . . ? O50 C5' C7' 119.0(13) . . ? N4 C5' C7' 123.0(13) . . ? C7 C6 C11 120.0 . . ? C8 C7 C6 120.0 . . ? C8 C7 C5 116.0(8) . . ? C6 C7 C5 123.6(8) . . ? C7 C8 C9 120.0 . . ? C10 C9 C8 120.0 . . ? C9 C10 C11 120.0 . . ? C9 C10 C15 120.0 . . ? C11 C10 C15 120.0 . . ? C12 C11 C10 120.0 . . ? C12 C11 C6 120.0 . . ? C10 C11 C6 120.0 . . ? C11 C12 C13 120.0 . . ? C14 C13 C12 120.0 . . ? C14 C13 C19 120.0(8) . . ? C12 C13 C19 120.0(8) . . ? C13 C14 C15 120.0 . . ? C13 C14 C16 118.0(11) . . ? C15 C14 C16 121.8(11) . . ? C14 C15 C10 120.0 . . ? C17 C16 C14 122.9(19) . . ? C16 C17 C18 117.3(18) . . ? C19 C18 C17 121.7(17) . . ? C18 C19 C13 119.8(13) . . ? C7' C6' C11' 120.0 . . ? C6' C7' C8' 120.0 . . ? C6' C7' C5' 121.3(7) . . ? C8' C7' C5' 118.3(7) . . ? C7' C8' C9' 120.0 . . ? C10' C9' C8' 120.0 . . ? C9' C10' C11' 120.0 . . ? C9' C10' C15' 120.0 . . ? C11' C10' C15' 120.0 . . ? C12' C11' C10' 120.0 . . ? C12' C11' C6' 120.0 . . ? C10' C11' C6' 120.0 . . ? C11' C12' C13' 120.0 . . ? C12' C13' C14' 120.0 . . ? C12' C13' C19' 122.8(9) . . ? C14' C13' C19' 117.1(9) . . ? C15' C14' C13' 120.0 . . ? C15' C14' C16' 119.5(9) . . ? C13' C14' C16' 120.5(9) . . ? C14' C15' C10' 120.0 . . ? C17' C16' C14' 122.1(16) . . ? C16' C17' C18' 118.3(17) . . ? C19' C18' C17' 119.8(17) . . ? C18' C19' C13' 122.1(16) . . ? N2 C21 C22 105.0(6) . . ? N2 C21 C23 106.2(6) . . ? C22 C21 C23 112.2(6) . . ? N2 C21 C24 107.6(6) . . ? C22 C21 C24 111.2(6) . . ? C23 C21 C24 113.9(6) . . ? O24 C22 C21 113.7(6) . . ? O22 C23 C21 113.6(6) . . ? O23 C24 C21 113.8(6) . . ? O51 C25 N3 121.4(15) . . ? O51 C25 C27 119.1(14) . . ? N3 C25 C27 119.5(13) . . ? O52 C25' N2 123.8(14) . . ? O52 C25' C27' 117.5(13) . . ? N2 C25' C27' 118.7(12) . . ? C27 C26 C31 120.0 . . ? C26 C27 C28 120.0 . . ? C26 C27 C25 121.8(8) . . ? C28 C27 C25 118.2(8) . . ? C29 C28 C27 120.0 . . ? C28 C29 C30 120.0 . . ? C31 C30 C29 120.0 . . ? C31 C30 C35 120.0 . . ? C29 C30 C35 120.0 . . ? C32 C31 C30 120.0 . . ? C32 C31 C26 120.0 . . ? C30 C31 C26 120.0 . . ? C33 C32 C31 120.0 . . ? C32 C33 C34 120.0 . . ? C32 C33 C39 121.5(9) . . ? C34 C33 C39 118.5(8) . . ? C35 C34 C33 120.0 . . ? C35 C34 C36 121.8(10) . . ? C33 C34 C36 118.2(10) . . ? C34 C35 C30 120.0 . . ? C37 C36 C34 124.1(17) . . ? C36 C37 C38 116.2(16) . . ? C39 C38 C37 121.5(15) . . ? C38 C39 C33 121.4(14) . . ? C27' C26' C31' 120.0 . . ? C26' C27' C28' 120.0 . . ? C26' C27' C25' 122.6(8) . . ? C28' C27' C25' 117.1(8) . . ? C29' C28' C27' 120.0 . . ? C30' C29' C28' 120.0 . . ? C31' C30' C29' 120.0 . . ? C31' C30' C35' 120.0 . . ? C29' C30' C35' 120.0 . . ? C32' C31' C30' 120.0 . . ? C32' C31' C26' 120.0 . . ? C30' C31' C26' 120.0 . . ? C31' C32' C33' 120.0 . . ? C34' C33' C32' 120.0 . . ? C34' C33' C39' 118.0(9) . . ? C32' C33' C39' 122.0(9) . . ? C35' C34' C33' 120.0 . . ? C35' C34' C36' 119.2(11) . . ? C33' C34' C36' 120.7(11) . . ? C34' C35' C30' 120.0 . . ? C37' C36' C34' 122.2(19) . . ? C36' C37' C38' 115.7(19) . . ? C37' C38' C39' 124.3(18) . . ? C38' C39' C33' 119.1(15) . . ? N3 C41 C44 105.3(7) . . ? N3 C41 C42 107.5(6) . . ? C44 C41 C42 111.0(6) . . ? N3 C41 C43 108.0(6) . . ? C44 C41 C43 112.5(7) . . ? C42 C41 C43 112.2(7) . . ? O36 C42 C41 114.3(6) . . ? O45 C43 C41 113.8(6) . . ? O28 C44 C41 115.3(6) . . ? N4 C45 C47 105.1(6) . . ? N4 C45 C46 106.7(7) . . ? C47 C45 C46 110.9(7) . . ? N4 C45 C48 107.8(6) . . ? C47 C45 C48 112.9(7) . . ? C46 C45 C48 112.9(7) . . ? O48 C46 C45 113.3(7) . . ? O43 C47 C45 114.7(6) . . ? O35 C48 C45 114.8(6) . . ? N5 C51 C52 115.6(10) . . ? C51 C52 C53 109.7(14) . . ? C54 C53 C52 113.6(15) . . ? C56 C55 N5 117.9(9) . . ? C55 C56 C57 114.5(11) . . ? C58 C57 C56 118.0(18) . . ? C60 C59 N5 117.5(10) . . ? C61 C60 C59 111.3(13) . . ? C62 C61 C60 128(2) . . ? C64 C63 N5 116.3(11) . . ? C63 C64 C65 109.0(13) . . ? C66 C65 C64 109.6(19) . . ? C68 C67 N6 118.6(9) . . ? C67 C68 C69 114.0(10) . . ? C70 C69 C68 118.0(12) . . ? C72 C71 N6 119.4(10) . . ? C73 C72 C71 114.4(12) . . ? C74 C73 C72 117.0(14) . . ? C76 C75 N6 116.7(10) . . ? C75 C76 C77 116.0(11) . . ? C78 C77 C76 119.0(12) . . ? C80 C79 N6 122.1(13) . . ? C79 C80 C81 117.5(19) . . ? C82 C81 C80 116(3) . . ? C82' C81' C80' 108(3) . . ? N7 C83 C84 116.0(10) . . ? C83 C84 C85 111.2(11) . . ? C86 C85 C84 112.1(16) . . ? N7 C87 C88 115.2(8) . . ? C89 C88 C87 108.9(8) . . ? C88 C89 C90 110.7(9) . . ? N7 C91 C92 114.8(9) . . ? C93 C92 C91 108.4(11) . . ? C94 C93 C92 116.8(16) . . ? C96 C95 N7 116.6(9) . . ? C95 C96 C97 108.6(9) . . ? C98 C97 C96 102.4(18) . . ? C100 C99 N8 116.7(9) . . ? C99 C100 C101 106.5(13) . . ? C102 C101 C100 112(2) . . ? N8 C103 C104 120.1(11) . . ? C105 C104 C103 112.5(13) . . ? C104 C105 C106 118.8(19) . . ? N8 C107 C108 115.1(10) . . ? C107 C108 C109 111.0(12) . . ? C110 C109 C108 109.6(17) . . ? C112 C111 N8 114.2(11) . . ? C111 C112 C113 110.1(12) . . ? C114 C113 C112 120.1(19) . . ? C116 C115 N9 114.1(9) . . ? C115 C116 C117 108.9(9) . . ? C118 C117 C116 114.7(12) . . ? C120 C119 N9 115.2(13) . . ? C119 C120 C121 109.9(14) . . ? C122 C121 C120 112.6(16) . . ? C421 C420 C419 110(3) . . ? C420 C421 C422 117(4) . . ? C124 C123 N9 120.0(13) . . ? C123 C124 C125 116.4(15) . . ? C124 C125 C126 115.6(16) . . ? N9 C127 C128 121.9(14) . . ? C129 C128 C127 119(2) . . ? C128 C129 C130 89(4) . . ? C430 C429 C428 132(5) . . ? C132 C131 N10 119.7(10) . . ? C131 C132 C133 115.4(11) . . ? C134 C133 C132 120.0(12) . . ? C136 C135 N10 117.2(10) . . ? C135 C136 C137 115.5(10) . . ? C138 C137 C136 119.2(12) . . ? C140 C139 N10 114.7(11) . . ? C139 C140 C141 112.5(13) . . ? C140 C141 C142 111.1(16) . . ? C144 C143 N10 115.0(12) . . ? C145 C144 C143 123.2(16) . . ? C144 C145 C146 128(3) . . ? O53 C201 N11 124.3(12) . . ? O54 C205 N12 124.6(14) . . ? O55 C207 N13 116(4) . . ? N14 C211 O56 131(4) . . ? O57 C214 N15 119(6) . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.000 0.129 0.325 9 4 ' ' 2 0.000 0.371 0.825 9 4 ' ' 3 0.000 0.629 0.175 9 3 ' ' 4 0.000 0.871 0.675 9 4 ' ' 5 0.065 0.539 0.424 10 5 ' ' 6 0.065 0.961 0.924 10 5 ' ' 7 0.106 0.580 0.579 8 2 ' ' 8 0.106 0.920 0.079 8 2 ' ' 9 0.157 0.053 0.956 18 4 ' ' 10 0.157 0.447 0.456 18 4 ' ' 11 0.348 0.174 0.575 7 1 ' ' 12 0.348 0.326 0.075 7 1 ' ' 13 0.420 0.749 0.488 147 65 ' ' 14 0.420 0.751 0.988 147 65 ' ' 15 0.500 0.000 0.500 64 21 ' ' 16 0.500 0.500 1.000 64 21 ' ' 17 0.500 0.500 0.500 30 7 ' ' 18 0.500 1.000 0.000 30 7 ' ' 19 0.580 0.249 0.012 147 65 ' ' 20 0.580 0.251 0.512 147 65 ' ' 21 0.651 0.674 0.925 7 1 ' ' 22 0.651 0.826 0.425 7 1 ' ' 23 0.843 0.553 0.544 18 4 ' ' 24 0.843 0.947 0.044 18 4 ' ' 25 0.894 0.080 0.921 8 2 ' ' 26 0.894 0.420 0.421 8 2 ' ' 27 0.935 0.039 0.076 10 5 ' ' 28 0.935 0.461 0.576 10 5 ' ' _platon_squeeze_details ; Summary and Remarks : N = NOTE, W = WARNING, E = ERROR #================================================================================ W: Coordinates do not form a Connected Set N: DISORDERED structure - ATOMS with Pop. .LT. 1.0 are not moved or as a group. N: No-Hydrogen atoms in this structure #-------------------------------------------------------------------------------- N: Number of Isotropic Non-H Atoms ....................................... 40 N: Number of moved primary input atoms: .................................. 288 W: Number of unusual anisotropic displacement parameters ................. 4 N: Total Potential Solvent Accessible Void Vol .................. 999.3 Ang^3 N: Electron Count / Cell = 376 - To be included in D(calc), F000 & Mol.Wght. #================================================================================ ; _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.72 _refine_diff_density_min -1.08 _refine_diff_density_rms 0.16 _database_code_depnum_ccdc_archive 'CCDC 943252' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_cy651b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80 H155 Mn Mo6 N8 O29' _chemical_formula_weight 2323.70 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M Pnma loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 28.257(2) _cell_length_b 21.8128(16) _cell_length_c 16.5796(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10219.1(14) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 8869 _cell_measurement_theta_min 2.36 _cell_measurement_theta_max 25.1 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.510 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4800 _exptl_absorpt_coefficient_mu 0.906 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8991 _exptl_absorpt_correction_T_max 0.9733 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 ApexII Quasar CCD' _diffrn_measurement_method '\w & \p scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 77882 _diffrn_reflns_av_R_equivalents 0.0862 _diffrn_reflns_av_sigmaI/netI 0.0586 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 26.00 _reflns_number_total 10308 _reflns_number_gt 6182 _reflns_threshold_expression >2\s(I) _computing_data_collection Apex2 _computing_cell_refinement Apex2 _computing_data_reduction Apex2 _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics Diamond3 _computing_publication_material WinGX _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1599P)^2^+12.9407P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef none _refine_ls_number_reflns 10308 _refine_ls_number_parameters 440 _refine_ls_number_restraints 39 _refine_ls_R_factor_all 0.1193 _refine_ls_R_factor_gt 0.0823 _refine_ls_wR_factor_ref 0.2777 _refine_ls_wR_factor_gt 0.2554 _refine_ls_goodness_of_fit_ref 1.068 _refine_ls_restrained_S_all 1.070 _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 Mo1 Mo 0.33717(2) 0.32669(3) 0.14690(4) 0.0398(2) Uani 1 1 d . . . Mo3 Mo 0.24502(2) 0.40358(3) 0.22417(5) 0.0522(3) Uani 1 1 d . . . Mo4 Mo 0.15328(2) 0.32699(3) 0.30465(5) 0.0524(3) Uani 1 1 d . . . Mn1 Mn 0.24494(5) 0.2500 0.22434(9) 0.0322(3) Uani 1 2 d S . . O1 O 0.28189(18) 0.3770(2) 0.1330(3) 0.0470(13) Uani 1 1 d . . . O2 O 0.37437(18) 0.3751(2) 0.1964(3) 0.0542(14) Uani 1 1 d . . . O3 O 0.3565(2) 0.3260(2) 0.0499(3) 0.0491(13) Uani 1 1 d . . . O4 O 0.28841(16) 0.3154(2) 0.2614(3) 0.0397(11) Uani 1 1 d . . . O5 O 0.3606(2) 0.2500 0.1873(4) 0.0390(16) Uani 1 2 d S . . O6 O 0.2800(2) 0.2500 0.1210(4) 0.0406(16) Uani 1 2 d S . . O7 O 0.2831(2) 0.4503(3) 0.2733(4) 0.076(2) Uani 1 1 d . . . O8 O 0.1146(2) 0.3741(3) 0.2562(5) 0.077(2) Uani 1 1 d . . . O9 O 0.1356(2) 0.3277(3) 0.4025(4) 0.0706(19) Uani 1 1 d . . . O10 O 0.20147(18) 0.3156(2) 0.1876(3) 0.0480(13) Uani 1 1 d . . . O11 O 0.1299(2) 0.2500 0.2659(6) 0.059(2) Uani 1 2 d S . . O12 O 0.2103(2) 0.2500 0.3297(5) 0.0447(17) Uani 1 2 d S . . O13 O 0.20823(18) 0.3767(2) 0.3158(4) 0.0544(14) Uani 1 1 d . . . O14 O 0.2057(2) 0.4502(3) 0.1762(5) 0.080(2) Uani 1 1 d . . . O15 O 0.3896(3) 0.2500 0.4358(7) 0.153(7) Uani 1 2 d S . . O16 O 0.7365(6) 0.2500 0.9019(12) 0.090(5) Uiso 0.60 2 d SPD . . N1 N 0.1750(4) 0.2500 -0.0129(7) 0.084(4) Uani 1 2 d S . . N2 N 0.3114(3) 0.2500 0.4652(6) 0.062(3) Uani 1 2 d S . . H2 H 0.2911 0.2500 0.5056 0.074 Uiso 1 2 calc SR . . N3 N 0.3243(4) 0.0106(5) 0.9624(7) 0.113(4) Uani 1 1 d D A 1 N4 N 0.9924(4) 0.2500 0.2347(8) 0.100(5) Uani 1 2 d SD . 1 N5 N 0.6569(8) 0.2500 0.8988(17) 0.099(8) Uiso 0.70 2 d SPD . 1 N5' N 0.666(2) 0.2500 0.863(5) 0.073(19) Uiso 0.20 2 d SPD B 2 C1 C 0.1983(4) 0.2500 0.0657(8) 0.059(3) Uani 1 2 d S . . C2 C 0.2514(4) 0.2500 0.0502(7) 0.050(3) Uani 1 2 d S . . H2A H 0.2595 0.2134 0.0177 0.060 Uiso 0.50 1 calc PR . . H2B H 0.2595 0.2866 0.0177 0.060 Uiso 0.50 1 calc PR . . C3 C 0.1822(3) 0.3082(4) 0.1087(6) 0.060(2) Uani 1 1 d . . . H3A H 0.1913 0.3441 0.0755 0.072 Uiso 1 1 calc R . . H3B H 0.1473 0.3078 0.1126 0.072 Uiso 1 1 calc R . . C4 C 0.2918(4) 0.2500 0.3823(6) 0.047(3) Uani 1 2 d S . . C5 C 0.2375(3) 0.2500 0.3980(7) 0.046(3) Uani 1 2 d S . . H5A H 0.2294 0.2134 0.4304 0.055 Uiso 0.50 1 calc PR . . H5B H 0.2294 0.2866 0.4304 0.055 Uiso 0.50 1 calc PR . . C6 C 0.3084(3) 0.3093(4) 0.3409(5) 0.050(2) Uani 1 1 d . . . H6A H 0.2989 0.3450 0.3740 0.060 Uiso 1 1 calc R . . H6B H 0.3433 0.3092 0.3369 0.060 Uiso 1 1 calc R . . C7 C 0.3574(4) 0.2500 0.4834(9) 0.081(5) Uani 1 2 d S . . C8 C 0.3642(4) 0.2385(16) 0.5628(6) 0.033(9) Uani 0.50 1 d P . . C9 C 0.4128(6) 0.236(3) 0.5950(13) 0.09(2) Uani 0.50 1 d P . . C10 C 0.4055(11) 0.1979(14) 0.666(2) 0.093(9) Uiso 0.40 1 d P . . C11 C 0.3790(5) 0.2217(7) 0.7332(7) 0.091(7) Uiso 0.50 1 d PG . . C12 C 0.3313(5) 0.2371(10) 0.7358(7) 0.086(6) Uiso 0.50 1 d PG . . C13 C 0.3107(4) 0.2552(15) 0.8081(9) 0.129(8) Uiso 0.50 1 d PG . . C14 C 0.3379(5) 0.2579(16) 0.8779(7) 0.115(8) Uiso 0.50 1 d PG . . C15 C 0.3856(5) 0.2424(12) 0.8754(7) 0.092(6) Uiso 0.50 1 d PG . . C16 C 0.4061(4) 0.2244(8) 0.8030(9) 0.093(7) Uiso 0.50 1 d PG . . C17 C 0.4483(8) 0.2007(12) 0.7874(16) 0.089(11) Uiso 0.30 1 d PG . . C18 C 0.4865(11) 0.1924(13) 0.8390(12) 0.093(11) Uiso 0.30 1 d PG . . C19 C 0.5295(9) 0.1716(14) 0.8088(18) 0.123(17) Uiso 0.30 1 d PG . . C20 C 0.5343(8) 0.1592(14) 0.7270(19) 0.116(15) Uiso 0.30 1 d PG . . C21 C 0.4961(11) 0.1675(13) 0.6754(13) 0.112(15) Uiso 0.30 1 d PG . . C22 C 0.4531(9) 0.1882(12) 0.7056(15) 0.086(11) Uiso 0.30 1 d PG . . C31 C 0.3535(5) 0.0212(6) 1.0373(8) 0.106(4) Uiso 1 1 d D A 1 H31A H 0.3315 0.0304 1.0820 0.127 Uiso 1 1 calc R A 1 H31B H 0.3730 0.0583 1.0283 0.127 Uiso 1 1 calc R A 1 C32 C 0.3863(8) -0.0296(9) 1.0652(13) 0.137(8) Uiso 0.70 1 d PD A 1 H32A H 0.3668 -0.0653 1.0810 0.165 Uiso 0.70 1 calc PR A 1 H32B H 0.4061 -0.0424 1.0190 0.165 Uiso 0.70 1 calc PR A 1 C33 C 0.4177(9) -0.0141(15) 1.1331(15) 0.123(12) Uiso 0.50 1 d PD A 1 H33A H 0.4264 0.0299 1.1340 0.148 Uiso 0.50 1 calc PR A 1 H33B H 0.4466 -0.0398 1.1344 0.148 Uiso 0.50 1 calc PR A 1 C34 C 0.3834(9) -0.0306(13) 1.1976(18) 0.115(9) Uiso 0.50 1 d PD A 1 H34A H 0.3998 -0.0321 1.2496 0.172 Uiso 0.50 1 calc PR A 1 H34B H 0.3696 -0.0707 1.1858 0.172 Uiso 0.50 1 calc PR A 1 H34C H 0.3583 0.0004 1.1998 0.172 Uiso 0.50 1 calc PR A 1 C33' C 0.3977(18) -0.028(2) 1.1546(18) 0.092(12) Uiso 0.30 1 d PD C 2 C34' C 0.4297(18) -0.075(2) 1.192(3) 0.088(16) Uiso 0.20 1 d PD C 2 C35 C 0.2929(4) -0.0456(6) 0.9716(8) 0.108(4) Uiso 1 1 d D A 1 H35A H 0.2716 -0.0479 0.9243 0.129 Uiso 1 1 calc R A 1 H35B H 0.3132 -0.0826 0.9707 0.129 Uiso 1 1 calc R A 1 C36 C 0.2634(5) -0.0473(7) 1.0462(9) 0.130(5) Uiso 1 1 d D A 1 H36A H 0.2847 -0.0520 1.0932 0.156 Uiso 1 1 calc R A 1 H36B H 0.2470 -0.0074 1.0518 0.156 Uiso 1 1 calc R A 1 C37 C 0.2277(6) -0.0966(7) 1.0486(10) 0.147(6) Uiso 1 1 d D A 1 H37A H 0.2444 -0.1357 1.0378 0.176 Uiso 1 1 calc R A 1 H37B H 0.2058 -0.0897 1.0029 0.176 Uiso 1 1 calc R A 1 C38 C 0.1980(9) -0.1061(12) 1.1224(14) 0.111(9) Uiso 0.50 1 d PD A 1 H38A H 0.2167 -0.1273 1.1637 0.167 Uiso 0.50 1 calc PR A 1 H38B H 0.1702 -0.1309 1.1086 0.167 Uiso 0.50 1 calc PR A 1 H38C H 0.1876 -0.0663 1.1433 0.167 Uiso 0.50 1 calc PR A 1 C39 C 0.2955(5) 0.0698(6) 0.9484(9) 0.120(5) Uiso 1 1 d D A 1 H39A H 0.2745 0.0759 0.9955 0.144 Uiso 1 1 calc R A 1 H39B H 0.3178 0.1047 0.9471 0.144 Uiso 1 1 calc R A 1 C40 C 0.2660(6) 0.0722(8) 0.8742(10) 0.123(6) Uiso 0.80 1 d PD A 1 H40A H 0.2868 0.0796 0.8272 0.148 Uiso 0.80 1 calc PR A 1 H40B H 0.2505 0.0319 0.8665 0.148 Uiso 0.80 1 calc PR A 1 C41 C 0.2296(7) 0.1198(9) 0.8765(14) 0.107(7) Uiso 0.60 1 d PD A 1 H41A H 0.2444 0.1584 0.8579 0.128 Uiso 0.60 1 calc PR A 1 H41B H 0.2207 0.1259 0.9337 0.128 Uiso 0.60 1 calc PR A 1 C42 C 0.1851(15) 0.111(3) 0.830(4) 0.11(2) Uiso 0.20 1 d PD A 1 H42A H 0.1638 0.0840 0.8595 0.163 Uiso 0.20 1 calc PR A 1 H42B H 0.1924 0.0934 0.7772 0.163 Uiso 0.20 1 calc PR A 1 H42C H 0.1697 0.1512 0.8222 0.163 Uiso 0.20 1 calc PR A 1 C42' C 0.2138(17) 0.130(2) 0.7913(18) 0.068(13) Uiso 0.20 1 d PD D 2 C43 C 0.3556(6) -0.0035(7) 0.8909(10) 0.143(6) Uiso 1 1 d D A 1 H43A H 0.3357 -0.0163 0.8448 0.171 Uiso 1 1 calc R A 1 H43B H 0.3769 -0.0380 0.9046 0.171 Uiso 1 1 calc R A 1 C44 C 0.3856(7) 0.0525(8) 0.8660(12) 0.117(7) Uiso 0.70 1 d PD A 1 H44A H 0.3653 0.0894 0.8684 0.140 Uiso 0.70 1 calc PR A 1 H44B H 0.4112 0.0578 0.9062 0.140 Uiso 0.70 1 calc PR A 1 C45 C 0.4070(14) 0.0495(17) 0.7863(18) 0.145(16) Uiso 0.50 1 d PD A 1 H45A H 0.3805 0.0387 0.7498 0.173 Uiso 0.60 1 calc PR A 1 H45B H 0.4276 0.0129 0.7882 0.173 Uiso 0.60 1 calc PR A 1 C46 C 0.4351(14) 0.0961(16) 0.741(2) 0.097(12) Uiso 0.30 1 d PD A 1 H46A H 0.4212 0.1368 0.7489 0.145 Uiso 0.30 1 calc PR A 1 H46B H 0.4345 0.0860 0.6830 0.145 Uiso 0.30 1 calc PR A 1 H46C H 0.4678 0.0959 0.7600 0.145 Uiso 0.30 1 calc PR A 1 C45' C 0.4342(15) 0.015(2) 0.813(3) 0.099(13) Uiso 0.30 1 d P E 2 C46' C 0.4060(18) 0.032(2) 0.756(3) 0.101(15) Uiso 0.30 1 d P E 2 C47 C 1.0168(7) 0.2126(9) 0.3019(11) 0.076(6) Uiso 0.50 1 d PD . 1 C48 C 0.9863(8) 0.1767(10) 0.3611(13) 0.093(7) Uiso 0.50 1 d PD . 1 C49 C 1.0128(11) 0.1623(16) 0.4350(17) 0.116(11) Uiso 0.40 1 d PD . 1 C50 C 0.9876(11) 0.1308(16) 0.504(2) 0.112(11) Uiso 0.40 1 d PD . 1 C51' C 0.9625(10) 0.3000(11) 0.2670(19) 0.062(7) Uiso 0.30 1 d PD F 2 C51 C 0.9579(7) 0.3017(8) 0.2004(13) 0.083(6) Uiso 0.50 1 d PD . 1 C52 C 0.9757(9) 0.3609(11) 0.1611(17) 0.089(8) Uiso 0.40 1 d PD . 1 C53 C 0.9374(9) 0.4009(12) 0.1275(17) 0.058(7) Uiso 0.30 1 d PD . 1 C54 C 0.9572(19) 0.4569(19) 0.090(3) 0.087(16) Uiso 0.20 1 d PD . 1 C55 C 1.0308(6) 0.2500 0.1710(11) 0.109(6) Uiso 1 2 d SD . 1 C56 C 1.0158(14) 0.2898(17) 0.0983(19) 0.102(13) Uiso 0.30 1 d PD . 1 C57 C 1.0504(17) 0.308(2) 0.032(3) 0.130(17) Uiso 0.30 1 d PD . 1 C58 C 1.078(2) 0.358(2) -0.010(4) 0.103(19) Uiso 0.20 1 d PD . 1 C58' C 1.033(3) 0.348(4) -0.036(4) 0.11(3) Uiso 0.15 1 d PD G 2 C59 C 0.6995(7) 0.2755(12) 0.9214(19) 0.074(9) Uiso 0.30 1 d PD . 1 C60 C 0.6088(13) 0.2500 0.930(3) 0.14(2) Uiso 0.40 2 d SPD . 1 C61 C 0.670(3) 0.2500 0.811(3) 0.16(4) Uiso 0.30 2 d SPD . 1 C59' C 0.7134(19) 0.2500 0.841(3) 0.09(2) Uiso 0.20 2 d SPD B 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 Mo1 0.0407(4) 0.0366(4) 0.0423(4) 0.0020(3) 0.0027(3) -0.0024(3) Mo3 0.0484(4) 0.0330(4) 0.0753(6) -0.0006(3) 0.0118(4) 0.0016(3) Mo4 0.0352(4) 0.0418(5) 0.0802(6) -0.0031(4) 0.0076(3) 0.0033(3) Mn1 0.0296(7) 0.0300(8) 0.0371(8) 0.000 -0.0037(6) 0.000 O1 0.052(3) 0.035(3) 0.054(3) 0.000(2) 0.001(2) -0.001(2) O2 0.050(3) 0.047(3) 0.066(4) -0.005(3) 0.003(3) -0.008(3) O3 0.065(3) 0.046(3) 0.036(3) 0.008(2) 0.009(3) 0.003(2) O4 0.036(3) 0.045(3) 0.038(3) -0.002(2) 0.000(2) 0.000(2) O5 0.034(3) 0.044(4) 0.039(4) 0.000 -0.001(3) 0.000 O6 0.046(4) 0.039(4) 0.037(4) 0.000 -0.008(3) 0.000 O7 0.066(4) 0.052(4) 0.111(6) -0.034(4) 0.030(4) -0.018(3) O8 0.054(3) 0.053(4) 0.123(6) 0.016(4) 0.002(4) 0.017(3) O9 0.045(3) 0.079(5) 0.087(5) -0.010(4) 0.026(3) -0.007(3) O10 0.041(3) 0.042(3) 0.061(4) 0.006(3) -0.004(3) 0.000(2) O11 0.034(4) 0.043(4) 0.101(7) 0.000 -0.005(4) 0.000 O12 0.045(4) 0.042(4) 0.047(4) 0.000 -0.001(3) 0.000 O13 0.044(3) 0.044(3) 0.075(4) -0.009(3) 0.011(3) -0.001(2) O14 0.063(4) 0.055(4) 0.123(6) 0.028(4) 0.017(4) 0.015(3) O15 0.041(5) 0.35(2) 0.068(7) 0.000 0.002(5) 0.000 N1 0.068(7) 0.112(10) 0.071(8) 0.000 -0.038(6) 0.000 N2 0.047(5) 0.107(9) 0.030(5) 0.000 0.005(4) 0.000 N3 0.117(8) 0.091(7) 0.131(10) -0.054(7) 0.030(7) -0.021(6) N4 0.039(6) 0.155(14) 0.106(11) 0.000 0.001(6) 0.000 C1 0.052(7) 0.071(9) 0.053(7) 0.000 -0.017(6) 0.000 C2 0.052(6) 0.042(6) 0.056(7) 0.000 -0.015(5) 0.000 C3 0.052(5) 0.073(6) 0.056(5) 0.008(5) -0.017(4) 0.002(4) C4 0.038(5) 0.072(8) 0.030(6) 0.000 0.008(4) 0.000 C5 0.032(5) 0.058(7) 0.047(7) 0.000 0.006(5) 0.000 C6 0.045(4) 0.062(5) 0.043(5) -0.009(4) 0.003(4) -0.009(4) C7 0.036(6) 0.139(14) 0.067(10) 0.000 0.010(6) 0.000 C8 0.033(5) 0.06(3) 0.007(5) 0.004(7) -0.001(4) -0.005(7) C9 0.049(8) 0.14(6) 0.080(12) -0.011(18) -0.022(8) 0.012(15) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Mo1 O3 1.699(5) . ? Mo1 O2 1.700(5) . ? Mo1 O5 1.920(3) . ? Mo1 O1 1.923(5) . ? Mo1 O4 2.358(5) . ? Mo1 O6 2.365(5) . ? Mo3 O7 1.693(6) . ? Mo3 O14 1.703(6) . ? Mo3 O1 1.926(5) . ? Mo3 O13 1.931(6) . ? Mo3 O10 2.358(5) . ? Mo3 O4 2.364(5) . ? Mo4 O9 1.698(7) . ? Mo4 O8 1.702(6) . ? Mo4 O13 1.903(5) . ? Mo4 O11 1.915(4) . ? Mo4 O12 2.364(5) . ? Mo4 O10 2.383(6) . ? Mn1 O4 1.979(5) . ? Mn1 O4 1.979(5) 8_565 ? Mn1 O6 1.979(7) . ? Mn1 O10 1.983(5) 8_565 ? Mn1 O10 1.983(5) . ? Mn1 O12 2.002(7) . ? O4 C6 1.440(9) . ? O5 Mo1 1.920(3) 8_565 ? O6 C2 1.424(12) . ? O6 Mo1 2.365(5) 8_565 ? O10 C3 1.426(10) . ? O11 Mo4 1.915(4) 8_565 ? O12 C5 1.369(13) . ? O12 Mo4 2.364(5) 8_565 ? O15 C7 1.204(16) . ? O16 C59' 1.20(2) . ? O16 C59 1.228(17) 8_565 ? O16 C59 1.228(17) . ? N1 C1 1.461(15) . ? N2 C7 1.336(15) . ? N2 C4 1.483(14) . ? N3 C31 1.509(13) . ? N3 C43 1.509(13) . ? N3 C35 1.521(12) . ? N3 C39 1.544(13) . ? N4 C55 1.513(15) . ? N4 C47 1.541(15) . ? N4 C47 1.541(15) 8_565 ? N4 C51 1.597(15) 8_565 ? N4 C51 1.597(15) . ? N5 C59 1.377(18) . ? N5 C59 1.377(18) 8_565 ? N5 C60 1.457(19) . ? N5 C61 1.50(2) . ? N5' C59' 1.40(2) . ? C1 C2 1.521(16) . ? C1 C3 1.526(11) . ? C1 C3 1.526(11) 8_565 ? C4 C6 1.538(10) 8_565 ? C4 C6 1.538(10) . ? C4 C5 1.555(13) . ? C7 C8 1.354(19) . ? C7 C8 1.354(19) 8_565 ? C8 C8 0.50(7) 8_565 ? C8 C9 1.475(19) . ? C8 C9 1.58(3) 8_565 ? C9 C9 0.62(13) 8_565 ? C9 C10 1.45(5) . ? C9 C8 1.58(3) 8_565 ? C9 C10 1.87(6) 8_565 ? C10 C11 1.44(3) . ? C10 C22 1.51(4) . ? C10 C9 1.87(6) 8_565 ? C11 C11 1.24(3) 8_565 ? C11 C12 1.3900 . ? C11 C16 1.3900 . ? C11 C12 1.62(2) 8_565 ? C11 C16 1.82(2) 8_565 ? C12 C12 0.56(4) 8_565 ? C12 C13 1.343(8) 8_565 ? C12 C13 1.3900 . ? C12 C11 1.621(19) 8_565 ? C13 C13 0.23(6) 8_565 ? C13 C12 1.343(5) 8_565 ? C13 C14 1.3900 . ? C13 C14 1.418(14) 8_565 ? C14 C14 0.34(7) 8_565 ? C14 C15 1.3487 8_565 ? C14 C15 1.3900 . ? C14 C13 1.418(13) 8_565 ? C15 C15 0.33(5) 8_565 ? C15 C14 1.3487 8_565 ? C15 C16 1.3900 . ? C15 C16 1.517(16) 8_565 ? C16 C16 1.12(3) 8_565 ? C16 C17 1.32(2) . ? C16 C15 1.52(3) 8_565 ? C16 C11 1.821(17) 8_565 ? C16 C17 2.04(3) 8_565 ? C17 C18 1.3900 . ? C17 C22 1.3900 . ? C17 C16 2.04(2) 8_565 ? C18 C19 1.3900 . ? C19 C20 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C31 C32 1.516(15) . ? C32 C33 1.473(18) . ? C33 C34 1.488(18) . ? C33' C34' 1.50(2) . ? C35 C36 1.492(13) . ? C36 C37 1.476(14) . ? C37 C38 1.498(16) . ? C39 C40 1.488(14) . ? C40 C41 1.460(16) . ? C41 C42 1.49(2) . ? C43 C44 1.543(15) . ? C44 C45 1.453(18) . ? C45 C46 1.495(19) . ? C45' C46' 1.29(6) . ? C47 C48 1.523(17) . ? C47 C47 1.63(4) 8_565 ? C48 C49 1.470(18) . ? C49 C50 1.514(19) . ? C51 C52 1.532(18) . ? C52 C53 1.498(18) . ? C53 C54 1.478(19) . ? C55 C56 1.545(18) 8_565 ? C55 C56 1.545(18) . ? C56 C57 1.520(19) . ? C56 C56 1.74(8) 8_565 ? C57 C58 1.51(2) . ? C59 C59 1.11(5) 8_565 ? 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 Mo1 O2 105.3(3) . . ? O3 Mo1 O5 102.2(3) . . ? O2 Mo1 O5 99.1(3) . . ? O3 Mo1 O1 98.8(2) . . ? O2 Mo1 O1 101.9(2) . . ? O5 Mo1 O1 145.1(2) . . ? O3 Mo1 O4 161.6(2) . . ? O2 Mo1 O4 92.2(2) . . ? O5 Mo1 O4 80.2(2) . . ? O1 Mo1 O4 71.46(19) . . ? O3 Mo1 O6 92.4(3) . . ? O2 Mo1 O6 161.6(3) . . ? O5 Mo1 O6 71.5(2) . . ? O1 Mo1 O6 80.0(2) . . ? O4 Mo1 O6 70.9(2) . . ? O7 Mo3 O14 106.2(4) . . ? O7 Mo3 O1 102.4(3) . . ? O14 Mo3 O1 99.5(3) . . ? O7 Mo3 O13 98.5(3) . . ? O14 Mo3 O13 101.4(3) . . ? O1 Mo3 O13 144.8(2) . . ? O7 Mo3 O10 161.1(3) . . ? O14 Mo3 O10 91.5(3) . . ? O1 Mo3 O10 80.5(2) . . ? O13 Mo3 O10 71.0(2) . . ? O7 Mo3 O4 92.0(3) . . ? O14 Mo3 O4 161.1(3) . . ? O1 Mo3 O4 71.27(19) . . ? O13 Mo3 O4 80.0(2) . . ? O10 Mo3 O4 71.06(17) . . ? O9 Mo4 O8 104.8(3) . . ? O9 Mo4 O13 98.2(3) . . ? O8 Mo4 O13 103.0(3) . . ? O9 Mo4 O11 103.1(3) . . ? O8 Mo4 O11 98.6(3) . . ? O13 Mo4 O11 144.4(3) . . ? O9 Mo4 O12 92.3(3) . . ? O8 Mo4 O12 161.7(3) . . ? O13 Mo4 O12 80.3(2) . . ? O11 Mo4 O12 70.8(2) . . ? O9 Mo4 O10 161.3(3) . . ? O8 Mo4 O10 92.6(3) . . ? O13 Mo4 O10 70.8(2) . . ? O11 Mo4 O10 80.4(3) . . ? O12 Mo4 O10 71.3(2) . . ? O4 Mn1 O4 92.1(3) . 8_565 ? O4 Mn1 O6 87.6(2) . . ? O4 Mn1 O6 87.6(2) 8_565 . ? O4 Mn1 O10 179.8(2) . 8_565 ? O4 Mn1 O10 87.7(2) 8_565 8_565 ? O6 Mn1 O10 92.5(2) . 8_565 ? O4 Mn1 O10 87.7(2) . . ? O4 Mn1 O10 179.8(2) 8_565 . ? O6 Mn1 O10 92.5(2) . . ? O10 Mn1 O10 92.5(3) 8_565 . ? O4 Mn1 O12 91.9(2) . . ? O4 Mn1 O12 91.9(2) 8_565 . ? O6 Mn1 O12 179.3(3) . . ? O10 Mn1 O12 88.0(2) 8_565 . ? O10 Mn1 O12 88.0(2) . . ? Mo1 O1 Mo3 121.1(3) . . ? C6 O4 Mn1 117.5(4) . . ? C6 O4 Mo1 121.2(4) . . ? Mn1 O4 Mo1 100.9(2) . . ? C6 O4 Mo3 121.1(4) . . ? Mn1 O4 Mo3 100.6(2) . . ? Mo1 O4 Mo3 90.45(17) . . ? Mo1 O5 Mo1 121.2(3) 8_565 . ? C2 O6 Mn1 115.5(6) . . ? C2 O6 Mo1 122.5(4) . . ? Mn1 O6 Mo1 100.6(2) . . ? C2 O6 Mo1 122.5(4) . 8_565 ? Mn1 O6 Mo1 100.6(2) . 8_565 ? Mo1 O6 Mo1 90.0(2) . 8_565 ? C3 O10 Mn1 115.8(5) . . ? C3 O10 Mo3 121.8(5) . . ? Mn1 O10 Mo3 100.7(2) . . ? C3 O10 Mo4 122.8(5) . . ? Mn1 O10 Mo4 100.3(2) . . ? Mo3 O10 Mo4 90.25(19) . . ? Mo4 O11 Mo4 122.5(4) . 8_565 ? C5 O12 Mn1 116.5(6) . . ? C5 O12 Mo4 121.9(4) . 8_565 ? Mn1 O12 Mo4 100.4(2) . 8_565 ? C5 O12 Mo4 121.9(4) . . ? Mn1 O12 Mo4 100.4(2) . . ? Mo4 O12 Mo4 90.6(2) 8_565 . ? Mo4 O13 Mo3 122.4(3) . . ? C59' O16 C59 76(3) . 8_565 ? C59' O16 C59 76(3) . . ? C59 O16 C59 54(3) 8_565 . ? C7 N2 C4 125.0(10) . . ? C31 N3 C43 110.9(12) . . ? C31 N3 C35 111.1(11) . . ? C43 N3 C35 104.9(9) . . ? C31 N3 C39 106.5(9) . . ? C43 N3 C39 111.2(12) . . ? C35 N3 C39 112.4(10) . . ? C55 N4 C47 100.7(11) . . ? C55 N4 C47 100.7(11) . 8_565 ? C47 N4 C47 63.8(16) . 8_565 ? C55 N4 C51 100.9(12) . 8_565 ? C47 N4 C51 99.0(11) . 8_565 ? C47 N4 C51 154.6(14) 8_565 8_565 ? C55 N4 C51 100.9(12) . . ? C47 N4 C51 154.6(14) . . ? C47 N4 C51 99.0(11) 8_565 . ? C51 N4 C51 89.9(17) 8_565 . ? C59 N5 C59 48(2) . 8_565 ? C59 N5 C60 136(3) . . ? C59 N5 C60 136(3) 8_565 . ? C59 N5 C61 92(4) . . ? C59 N5 C61 92(4) 8_565 . ? C60 N5 C61 126(5) . . ? N1 C1 C2 107.2(11) . . ? N1 C1 C3 106.4(6) . . ? C2 C1 C3 111.9(6) . . ? N1 C1 C3 106.4(6) . 8_565 ? C2 C1 C3 111.9(6) . 8_565 ? C3 C1 C3 112.7(11) . 8_565 ? O6 C2 C1 114.9(10) . . ? O10 C3 C1 114.2(7) . . ? N2 C4 C6 107.5(6) . 8_565 ? N2 C4 C6 107.5(6) . . ? C6 C4 C6 114.5(9) 8_565 . ? N2 C4 C5 102.3(8) . . ? C6 C4 C5 112.1(6) 8_565 . ? C6 C4 C5 112.1(6) . . ? O12 C5 C4 114.6(9) . . ? O4 C6 C4 111.5(7) . . ? O15 C7 N2 126.0(14) . . ? O15 C7 C8 122.1(13) . . ? N2 C7 C8 110.9(11) . . ? O15 C7 C8 122.1(13) . 8_565 ? N2 C7 C8 110.9(11) . 8_565 ? C8 C7 C8 21(3) . 8_565 ? C8 C8 C7 79.3(14) 8_565 . ? C8 C8 C9 92(3) 8_565 . ? C7 C8 C9 119.3(14) . . ? C8 C8 C9 69(3) 8_565 8_565 ? C7 C8 C9 112.6(18) . 8_565 ? C9 C8 C9 23(5) . 8_565 ? C9 C9 C10 125(2) 8_565 . ? C9 C9 C8 88(3) 8_565 . ? C10 C9 C8 101(2) . . ? C9 C9 C8 69(3) 8_565 8_565 ? C10 C9 C8 111(2) . 8_565 ? C8 C9 C8 19(3) . 8_565 ? C9 C9 C10 39.5(17) 8_565 8_565 ? C10 C9 C10 85(2) . 8_565 ? C8 C9 C10 95(3) . 8_565 ? C8 C9 C10 81(3) 8_565 8_565 ? C11 C10 C9 120(3) . . ? C11 C10 C22 100(2) . . ? C9 C10 C22 108(2) . . ? C11 C10 C9 105(2) . 8_565 ? C9 C10 C9 16(3) . 8_565 ? C22 C10 C9 107(2) . 8_565 ? C11 C11 C12 76.0(8) 8_565 . ? C11 C11 C16 87.6(7) 8_565 . ? C12 C11 C16 120.0 . . ? C11 C11 C10 111.1(14) 8_565 . ? C12 C11 C10 127.9(16) . . ? C16 C11 C10 111.9(16) . . ? C11 C11 C12 56.3(9) 8_565 8_565 ? C12 C11 C12 19.7(13) . 8_565 ? C16 C11 C12 114.5(5) . 8_565 ? C10 C11 C12 130.7(17) . 8_565 ? C11 C11 C16 49.7(7) 8_565 8_565 ? C12 C11 C16 103.5(4) . 8_565 ? C16 C11 C16 37.9(8) . 8_565 ? C10 C11 C16 120.4(17) . 8_565 ? C12 C11 C16 88.6(10) 8_565 8_565 ? C12 C12 C13 83(3) 8_565 8_565 ? C12 C12 C13 73.5 8_565 . ? C13 C12 C13 9(3) 8_565 . ? C12 C12 C11 104.0 8_565 . ? C13 C12 C11 118.5(6) 8_565 . ? C13 C12 C11 120.0 . . ? C12 C12 C11 56.3(10) 8_565 8_565 ? C13 C12 C11 108.3(15) 8_565 8_565 ? C13 C12 C11 102.3(10) . 8_565 ? C11 C12 C11 47.7(10) . 8_565 ? C13 C13 C12 97.2(18) 8_565 8_565 ? C13 C13 C12 73.5 8_565 . ? C12 C13 C12 23.7(18) 8_565 . ? C13 C13 C14 92.4 8_565 . ? C12 C13 C14 120.0(2) 8_565 . ? C12 C13 C14 120.0 . . ? C13 C13 C14 78(3) 8_565 8_565 ? C12 C13 C14 121.4(3) 8_565 8_565 ? C12 C13 C14 114.9(12) . 8_565 ? C14 C13 C14 14(3) . 8_565 ? C14 C14 C15 90(2) 8_565 8_565 ? C14 C14 C15 76.0 8_565 . ? C15 C14 C15 14(2) 8_565 . ? C14 C14 C13 87.6 8_565 . ? C15 C14 C13 121.71(13) 8_565 . ? C15 C14 C13 120.0 . . ? C14 C14 C13 78(3) 8_565 8_565 ? C15 C14 C13 121.0(8) 8_565 8_565 ? C15 C14 C13 116.8(10) . 8_565 ? C13 C14 C13 9(3) . 8_565 ? C15 C15 C14 90(3) 8_565 8_565 ? C15 C15 C14 76.0 8_565 . ? C14 C15 C14 14(3) 8_565 . ? C15 C15 C16 106.5 8_565 . ? C14 C15 C16 116.3(10) 8_565 . ? C14 C15 C16 120.0 . . ? C15 C15 C16 61.5(11) 8_565 8_565 ? C14 C15 C16 114.2(16) 8_565 8_565 ? C14 C15 C16 106.2(5) . 8_565 ? C16 C15 C16 45.0(11) . 8_565 ? C16 C16 C17 112.9(19) 8_565 . ? C16 C16 C15 73.5 8_565 . ? C17 C16 C15 131.0(16) . . ? C16 C16 C11 92.4 8_565 . ? C17 C16 C11 108.5(16) . . ? C15 C16 C11 120.0 . . ? C16 C16 C15 61.5(18) 8_565 8_565 ? C17 C16 C15 133.3(16) . 8_565 ? C15 C16 C15 12.0(18) . 8_565 ? C11 C16 C15 117.9(4) . 8_565 ? C16 C16 C11 49.7(9) 8_565 8_565 ? C17 C16 C11 120.5(15) . 8_565 ? C15 C16 C11 100.9(9) . 8_565 ? C11 C16 C11 42.7(9) . 8_565 ? C15 C16 C11 91.9(11) 8_565 8_565 ? C16 C16 C17 36.7(11) 8_565 8_565 ? C17 C16 C17 76(2) . 8_565 ? C15 C16 C17 97.2(11) . 8_565 ? C11 C16 C17 104.5(11) . 8_565 ? C15 C16 C17 86.6(16) 8_565 8_565 ? C11 C16 C17 69.3(11) 8_565 8_565 ? C16 C17 C18 129(2) . . ? C16 C17 C22 111(2) . . ? C18 C17 C22 120.0 . . ? C16 C17 C16 30.4(14) . 8_565 ? C18 C17 C16 118.7(17) . 8_565 ? C22 C17 C16 109.7(16) . 8_565 ? C19 C18 C17 120.0 . . ? C20 C19 C18 120.0 . . ? C21 C20 C19 120.0 . . ? C20 C21 C22 120.0 . . ? C21 C22 C17 120.0 . . ? C21 C22 C10 132(2) . . ? C17 C22 C10 108(2) . . ? N3 C31 C32 118.3(13) . . ? C33 C32 C31 116(2) . . ? C32 C33 C34 96(2) . . ? C36 C35 N3 115.4(11) . . ? C37 C36 C35 115.0(13) . . ? C36 C37 C38 120.4(16) . . ? C40 C39 N3 116.7(12) . . ? C41 C40 C39 113.4(15) . . ? C40 C41 C42 120(3) . . ? N3 C43 C44 111.8(13) . . ? C45 C44 C43 116(2) . . ? C44 C45 C46 131(3) . . ? C48 C47 N4 119.1(16) . . ? C48 C47 C47 121.0(12) . 8_565 ? N4 C47 C47 58.1(8) . 8_565 ? C49 C48 C47 111(2) . . ? C48 C49 C50 119(3) . . ? C52 C51 N4 123.1(16) . . ? C53 C52 C51 114(2) . . ? C54 C53 C52 111(3) . . ? N4 C55 C56 110.4(18) . 8_565 ? N4 C55 C56 110.4(18) . . ? C56 C55 C56 68(3) 8_565 . ? C57 C56 C55 122(3) . . ? C57 C56 C56 105(2) . 8_565 ? C55 C56 C56 55.8(17) . 8_565 ? C58 C57 C56 149(5) . . ? C59 C59 O16 63.0(13) 8_565 . ? C59 C59 N5 66.2(12) 8_565 . ? O16 C59 N5 119(2) . . ? O16 C59' N5' 107(5) . . ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.117 -0.001 0.029 72 19 ' ' 2 0.117 0.501 0.029 72 19 ' ' 3 0.883 0.499 -0.029 72 19 ' ' 4 0.883 1.001 -0.029 72 19 ' ' 5 0.500 0.000 0.000 14 2 ' ' 6 0.500 0.500 0.000 14 2 ' ' 7 0.891 0.750 0.145 12 7 ' ' 8 0.391 0.750 0.355 12 7 ' ' 9 0.617 -0.001 0.471 72 19 ' ' 10 0.617 0.501 0.471 72 19 ' ' 11 0.383 0.001 0.529 72 19 ' ' 12 0.383 0.499 0.529 72 19 ' ' 13 0.000 0.000 0.500 14 2 ' ' 14 0.000 0.500 0.500 14 2 ' ' 15 0.609 0.250 0.645 12 7 ' ' 16 0.109 0.250 0.855 12 7 ' ' _platon_squeeze_details ; Summary and Remarks : N = NOTE, W = WARNING, E = ERROR #================================================================================ N: No S.U.'s (esd) on observed/calculated parameters. W: Coordinates do not form a Connected Set N: DISORDERED structure - ATOMS with Pop. .LT. 1.0 are not moved or as a group. #-------------------------------------------------------------------------------- N: Number of Isotropic Non-H Atoms ....................................... 14 N: Number of moved primary input atoms: .................................. 132 N: Total Potential Solvent Accessible Void Vol .................. 683.0 Ang^3 N: Electron Count / Cell = 190 - To be included in D(calc), F000 & Mol.Wght. #================================================================================ ; _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.18 _refine_diff_density_min -0.97 _refine_diff_density_rms 0.16 _database_code_depnum_ccdc_archive 'CCDC 943253'