# Electronic Supplementary Material (ESI) for CrystEngComm # 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_L1-Cd1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C129 H155 Cd3 N3 O25' _chemical_formula_weight 2484.76 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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 29.716(6) _cell_length_b 18.584(4) _cell_length_c 22.937(5) _cell_angle_alpha 90.00 _cell_angle_beta 109.30(3) _cell_angle_gamma 90.00 _cell_volume 11956(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 34787 _cell_measurement_theta_min 1.3650 _cell_measurement_theta_max 27.4850 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.18 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.380 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5176 _exptl_absorpt_coefficient_mu 0.602 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7825 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'MM007HF + CCD (Saturn724+)' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 67656 _diffrn_reflns_av_R_equivalents 0.0550 _diffrn_reflns_av_sigmaI/netI 0.0568 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 35 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 0.73 _diffrn_reflns_theta_max 25.00 _reflns_number_total 21001 _reflns_number_gt 19347 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELX-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELX-97 (Sheldrick, 2008)' _computing_molecular_graphics ; Mercury: visualization and analysis of crystal structures, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006. ; _computing_publication_material 'SHELX-97 (Sheldrick, 2008)' _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^)+(0.0512P)^2^+40.5859P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21001 _refine_ls_number_parameters 1612 _refine_ls_number_restraints 2228 _refine_ls_R_factor_all 0.0664 _refine_ls_R_factor_gt 0.0605 _refine_ls_wR_factor_ref 0.1418 _refine_ls_wR_factor_gt 0.1382 _refine_ls_goodness_of_fit_ref 1.126 _refine_ls_restrained_S_all 1.097 _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 Cd1 Cd -0.220299(7) -0.219980(11) -0.369462(10) 0.01657(5) Uani 1 1 d U . . Cd2 Cd -0.279039(7) -0.221795(11) -0.542221(10) 0.01673(5) Uani 1 1 d U . . Cd3 Cd -0.254318(8) -0.101022(12) -0.704662(10) 0.01957(6) Uani 1 1 d U . . O1 O -0.14473(8) -0.15906(12) -0.32412(10) 0.0275(6) Uani 1 1 d U . . O2 O -0.16995(7) -0.23442(12) -0.26782(10) 0.0232(6) Uani 1 1 d U . . O3 O -0.26994(8) -0.15168(12) -0.34049(11) 0.0288(6) Uani 1 1 d U . . H3A H -0.2674 -0.1410 -0.3040 0.043 Uiso 1 1 d R . . H3B H -0.2844 -0.1179 -0.3634 0.043 Uiso 1 1 d R . . O4 O -0.16954(8) -0.28691(13) -0.40853(11) 0.0314(6) Uani 1 1 d U . . H4B H -0.1856 -0.2920 -0.4461 0.038 Uiso 1 1 d R . . H4A H -0.1598 -0.2483 -0.4191 0.038 Uiso 1 1 d R . . O5 O -0.23127(7) -0.14894(10) -0.45945(9) 0.0182(5) Uani 1 1 d U . . O6 O -0.25918(8) -0.32617(11) -0.36588(10) 0.0237(6) Uani 1 1 d U . . O7 O -0.28656(8) -0.27975(11) -0.45838(10) 0.0248(6) Uani 1 1 d U . . O8 O -0.34288(10) -0.15348(16) -0.54445(19) 0.0743(12) Uani 1 1 d U . . H8A H -0.3401 -0.1272 -0.5137 0.089 Uiso 1 1 d R . . H8B H -0.3433 -0.1353 -0.5782 0.089 Uiso 1 1 d R . . O9 O -0.22117(8) -0.30202(12) -0.52941(10) 0.0262(6) Uani 1 1 d U . . O10 O -0.32990(8) -0.29101(12) -0.61719(10) 0.0271(6) Uani 1 1 d U . . O11 O -0.27038(7) -0.14245(11) -0.61308(10) 0.0228(6) Uani 1 1 d U . . O12 O -0.32521(7) -0.14599(12) -0.75610(10) 0.0251(6) Uani 1 1 d U . . O13 O -0.20669(9) -0.19755(13) -0.68784(12) 0.0352(7) Uani 1 1 d U . . O14 O -0.30055(10) 0.00487(14) -0.74519(14) 0.0469(8) Uani 1 1 d U . . O15 O -0.20677(8) -0.01957(11) -0.64580(9) 0.0224(5) Uani 1 1 d U . . O16 O -0.21840(9) -0.04064(13) -0.55607(10) 0.0344(6) Uani 1 1 d U . . O17 O -0.22235(8) -0.07999(12) -0.77916(10) 0.0302(6) Uani 1 1 d U . . H17 H -0.2399 -0.1034 -0.8095 0.045 Uiso 1 1 d R . . O18 O 0.21582(9) 0.18771(12) 0.12378(11) 0.0318(6) Uani 1 1 d U . . O19 O -0.35810(8) -0.12859(13) -0.68241(10) 0.0256(6) Uani 1 1 d U . . O20 O -0.32014(10) -1.05356(14) -0.41774(17) 0.0610(10) Uani 1 1 d U . . O21 O -0.25730(9) -1.02112(13) -0.44366(13) 0.0416(7) Uani 1 1 d U . . O22 O -0.24076(14) -0.09487(17) -0.22603(14) 0.0701(11) Uani 1 1 d U . . H22A H -0.2212 -0.0633 -0.2283 0.084 Uiso 1 1 d R . . H22B H -0.2335 -0.1228 -0.1955 0.084 Uiso 1 1 d R . . O23 O -0.1814(2) -0.0003(3) -0.2323(2) 0.0751(15) Uani 0.668(4) 1 d PDU A 1 O23A O -0.1467(4) 0.0039(6) -0.2023(5) 0.074(2) Uani 0.332(4) 1 d PDU A 2 O24 O -0.13652(9) -0.15302(17) -0.44634(14) 0.0514(8) Uani 1 1 d U . . H24 H -0.1316 -0.1311 -0.4128 0.077 Uiso 1 1 d R . . O25 O -0.38961(17) -0.1412(3) -0.4756(2) 0.1140(17) Uani 1 1 d U . . H25 H -0.3933 -0.1074 -0.4533 0.171 Uiso 1 1 d R . . N1 N -0.36268(9) -0.32685(15) -0.71626(13) 0.0254(7) Uani 1 1 d U . . N2 N -0.30053(11) 0.08992(18) -0.67558(16) 0.0415(9) Uani 1 1 d U . . N3 N -0.13233(18) 0.0155(4) -0.2892(2) 0.0570(13) Uani 0.668(4) 1 d PDU A 1 N3A N -0.1364(2) 0.0148(9) -0.2931(3) 0.0580(16) Uani 0.332(4) 1 d PDU A 2 C0AA C -0.1194(5) 0.0100(8) -0.2309(5) 0.0580(19) Uani 0.332(4) 1 d PDU A 2 H0A H -0.0860 0.0114 -0.2097 0.070 Uiso 0.332(4) 1 calc PR A 2 C1 C -0.13873(11) -0.19245(16) -0.27481(14) 0.0196(7) Uani 1 1 d U . . C1AA C -0.1045(3) 0.0217(8) -0.3292(5) 0.059(2) Uani 0.332(4) 1 d PDU A 2 H1AC H -0.1232 0.0208 -0.3733 0.088 Uiso 0.332(4) 1 calc PR A 2 H1AA H -0.0818 -0.0184 -0.3195 0.088 Uiso 0.332(4) 1 calc PR A 2 H1AB H -0.0871 0.0673 -0.3191 0.088 Uiso 0.332(4) 1 calc PR A 2 C2 C -0.09265(10) -0.18330(16) -0.22222(14) 0.0182(7) Uani 1 1 d U . . C2AA C -0.1866(3) 0.0099(8) -0.3306(6) 0.060(2) Uani 0.332(4) 1 d PDU A 2 H2AC H -0.1897 0.0110 -0.3744 0.089 Uiso 0.332(4) 1 calc PR A 2 H2AB H -0.2041 0.0505 -0.3212 0.089 Uiso 0.332(4) 1 calc PR A 2 H2AA H -0.1999 -0.0353 -0.3214 0.089 Uiso 0.332(4) 1 calc PR A 2 C3 C -0.05402(11) -0.15153(16) -0.23344(14) 0.0206(7) Uani 1 1 d U . . H3 H -0.0574 -0.1338 -0.2735 0.025 Uiso 1 1 calc R . . C4 C -0.01024(10) -0.14548(16) -0.18631(13) 0.0179(7) Uani 1 1 d U . . H4 H 0.0161 -0.1240 -0.1945 0.021 Uiso 1 1 calc R . . C5 C -0.00500(10) -0.17081(15) -0.12728(13) 0.0140(6) Uani 1 1 d U . . C6 C -0.04449(10) -0.20123(16) -0.11612(14) 0.0171(7) Uani 1 1 d U . . H6 H -0.0415 -0.2178 -0.0758 0.021 Uiso 1 1 calc R . . C7 C -0.08783(10) -0.20736(16) -0.16315(14) 0.0186(7) Uani 1 1 d U . . H7 H -0.1144 -0.2281 -0.1550 0.022 Uiso 1 1 calc R . . C8 C 0.04304(9) -0.16960(15) -0.07770(12) 0.0129(6) Uani 1 1 d U . . C9 C 0.06543(9) -0.23546(15) -0.05364(13) 0.0134(6) Uani 1 1 d U . . C10 C 0.04120(10) -0.30522(15) -0.07848(13) 0.0143(6) Uani 1 1 d U . . C11 C 0.03070(10) -0.32308(16) -0.14065(14) 0.0185(7) Uani 1 1 d U . . H11 H 0.0406 -0.2919 -0.1670 0.022 Uiso 1 1 calc R . . C12 C 0.00617(11) -0.38539(16) -0.16453(14) 0.0207(7) Uani 1 1 d U . . H12 H -0.0001 -0.3966 -0.2069 0.025 Uiso 1 1 calc R . . C13 C -0.00963(12) -0.43223(17) -0.12800(15) 0.0253(8) Uani 1 1 d U B . C14 C 0.00154(12) -0.41438(18) -0.06592(15) 0.0273(8) Uani 1 1 d U . . H14 H -0.0082 -0.4456 -0.0396 0.033 Uiso 1 1 calc R . . C15 C 0.02652(11) -0.35237(16) -0.04146(14) 0.0207(7) Uani 1 1 d U . . H15 H 0.0337 -0.3420 0.0012 0.025 Uiso 1 1 calc R . . C16 C -0.03998(13) -0.49809(19) -0.15597(16) 0.0399(9) Uani 1 1 d DU . . C17 C -0.0847(3) -0.4768(4) -0.2036(4) 0.0651(19) Uani 0.590(4) 1 d PDU B 1 H17A H -0.1038 -0.4480 -0.1847 0.098 Uiso 0.590(4) 1 calc PR B 1 H17C H -0.1025 -0.5199 -0.2226 0.098 Uiso 0.590(4) 1 calc PR B 1 H17B H -0.0775 -0.4481 -0.2353 0.098 Uiso 0.590(4) 1 calc PR B 1 C17A C -0.0483(4) -0.5085(6) -0.2241(4) 0.050(2) Uani 0.410(4) 1 d PDU B 2 H17D H -0.0640 -0.4658 -0.2468 0.075 Uiso 0.410(4) 1 calc PR B 2 H17F H -0.0686 -0.5507 -0.2389 0.075 Uiso 0.410(4) 1 calc PR B 2 H17E H -0.0176 -0.5158 -0.2306 0.075 Uiso 0.410(4) 1 calc PR B 2 C18 C -0.0099(3) -0.5454(4) -0.1872(3) 0.0508(17) Uani 0.590(4) 1 d PDU B 1 H18A H -0.0029 -0.5172 -0.2193 0.076 Uiso 0.590(4) 1 calc PR B 1 H18C H -0.0282 -0.5883 -0.2058 0.076 Uiso 0.590(4) 1 calc PR B 1 H18B H 0.0201 -0.5601 -0.1558 0.076 Uiso 0.590(4) 1 calc PR B 1 C18A C -0.0213(4) -0.5636(5) -0.1203(5) 0.057(2) Uani 0.410(4) 1 d PDU B 2 H18E H 0.0126 -0.5690 -0.1153 0.085 Uiso 0.410(4) 1 calc PR B 2 H18F H -0.0389 -0.6056 -0.1423 0.085 Uiso 0.410(4) 1 calc PR B 2 H18D H -0.0251 -0.5601 -0.0796 0.085 Uiso 0.410(4) 1 calc PR B 2 C19 C -0.0466(2) -0.5491(3) -0.1066(3) 0.0386(15) Uani 0.590(4) 1 d PDU B 1 H19B H -0.0154 -0.5607 -0.0765 0.058 Uiso 0.590(4) 1 calc PR B 1 H19C H -0.0622 -0.5934 -0.1264 0.058 Uiso 0.590(4) 1 calc PR B 1 H19A H -0.0665 -0.5256 -0.0856 0.058 Uiso 0.590(4) 1 calc PR B 1 C19A C -0.0924(3) -0.4789(6) -0.1567(5) 0.054(2) Uani 0.410(4) 1 d PDU B 2 H19E H -0.0929 -0.4774 -0.1142 0.082 Uiso 0.410(4) 1 calc PR B 2 H19F H -0.1147 -0.5157 -0.1801 0.082 Uiso 0.410(4) 1 calc PR B 2 H19D H -0.1017 -0.4318 -0.1762 0.082 Uiso 0.410(4) 1 calc PR B 2 C20 C 0.10964(10) -0.23537(15) -0.00647(13) 0.0139(6) Uani 1 1 d U . . C21 C 0.13236(10) -0.17007(15) 0.01670(13) 0.0143(6) Uani 1 1 d U . . C22 C 0.17969(10) -0.16687(15) 0.06689(13) 0.0154(7) Uani 1 1 d U . . C23 C 0.22075(10) -0.19098(16) 0.05668(14) 0.0193(7) Uani 1 1 d U . . H23 H 0.2180 -0.2168 0.0199 0.023 Uiso 1 1 calc R . . C24 C 0.26581(11) -0.17806(17) 0.09924(14) 0.0220(8) Uani 1 1 d U . . H24A H 0.2933 -0.1935 0.0902 0.026 Uiso 1 1 calc R . . C25 C 0.27132(11) -0.14293(17) 0.15463(15) 0.0230(8) Uani 1 1 d U . . C26 C 0.22976(11) -0.12222(17) 0.16636(14) 0.0233(8) Uani 1 1 d U . . H26 H 0.2323 -0.1001 0.2047 0.028 Uiso 1 1 calc R . . C27 C 0.18516(10) -0.13326(16) 0.12343(14) 0.0189(7) Uani 1 1 d U . . H27 H 0.1577 -0.1178 0.1324 0.023 Uiso 1 1 calc R . . C28 C 0.32049(12) -0.12216(19) 0.20032(15) 0.0280(8) Uani 1 1 d U . . C29 C 0.36175(12) -0.1486(2) 0.17955(18) 0.0385(10) Uani 1 1 d U . . H29B H 0.3598 -0.2010 0.1745 0.058 Uiso 1 1 calc R . . H29C H 0.3922 -0.1357 0.2108 0.058 Uiso 1 1 calc R . . H29A H 0.3596 -0.1260 0.1401 0.058 Uiso 1 1 calc R . . C30 C 0.32654(13) -0.1544(2) 0.26394(16) 0.0362(10) Uani 1 1 d U . . H30A H 0.3029 -0.1332 0.2803 0.054 Uiso 1 1 calc R . . H30C H 0.3587 -0.1439 0.2921 0.054 Uiso 1 1 calc R . . H30B H 0.3219 -0.2066 0.2601 0.054 Uiso 1 1 calc R . . C31 C 0.32383(14) -0.0401(2) 0.20440(19) 0.0440(11) Uani 1 1 d U . . H31B H 0.3195 -0.0201 0.1634 0.066 Uiso 1 1 calc R . . H31C H 0.3552 -0.0261 0.2329 0.066 Uiso 1 1 calc R . . H31A H 0.2989 -0.0214 0.2196 0.066 Uiso 1 1 calc R . . C32 C 0.11069(9) -0.10433(15) -0.00893(13) 0.0130(6) Uani 1 1 d U . . C33 C 0.13598(10) -0.03487(15) 0.01320(13) 0.0157(7) Uani 1 1 d U . . C34 C 0.17559(11) -0.01635(16) -0.00321(14) 0.0203(7) Uani 1 1 d U . . H34 H 0.1872 -0.0491 -0.0267 0.024 Uiso 1 1 calc R . . C35 C 0.19824(10) 0.04907(17) 0.01415(14) 0.0208(7) Uani 1 1 d U . . H35 H 0.2243 0.0619 0.0009 0.025 Uiso 1 1 calc R . . C36 C 0.18315(10) 0.09578(16) 0.05059(14) 0.0187(7) Uani 1 1 d U . . C37 C 0.14495(11) 0.07660(16) 0.07017(15) 0.0207(7) Uani 1 1 d U . . H37 H 0.1354 0.1073 0.0971 0.025 Uiso 1 1 calc R . . C38 C 0.12110(10) 0.01236(16) 0.04999(14) 0.0196(7) Uani 1 1 d U . . H38 H 0.0941 0.0005 0.0616 0.023 Uiso 1 1 calc R . . C39 C 0.20806(11) 0.16594(17) 0.07024(15) 0.0230(8) Uani 1 1 d U . . C40 C 0.06620(9) -0.10450(15) -0.05646(13) 0.0127(6) Uani 1 1 d U . . C41 C 0.04484(10) -0.03364(15) -0.08223(13) 0.0133(6) Uani 1 1 d U . . C42 C 0.06790(10) 0.01211(16) -0.11141(14) 0.0176(7) Uani 1 1 d U . . H42 H 0.0952 -0.0046 -0.1203 0.021 Uiso 1 1 calc R . . C43 C 0.05161(11) 0.08167(16) -0.12766(14) 0.0195(7) Uani 1 1 d U . . H43 H 0.0680 0.1117 -0.1475 0.023 Uiso 1 1 calc R . . C44 C 0.01192(10) 0.10861(16) -0.11561(14) 0.0174(7) Uani 1 1 d U C . C45 C -0.01207(10) 0.06139(16) -0.08909(14) 0.0180(7) Uani 1 1 d U . . H45 H -0.0402 0.0773 -0.0819 0.022 Uiso 1 1 calc R . . C46 C 0.00375(10) -0.00800(16) -0.07290(14) 0.0162(7) Uani 1 1 d U . . H46 H -0.0137 -0.0388 -0.0551 0.019 Uiso 1 1 calc R . . C47 C -0.00268(10) 0.18777(17) -0.12795(14) 0.0237(7) Uani 1 1 d DU . . C48 C -0.04833(16) 0.2072(2) -0.1130(2) 0.0285(11) Uani 0.712(4) 1 d PDU C 1 H48B H -0.0753 0.1792 -0.1395 0.043 Uiso 0.712(4) 1 calc PR C 1 H48C H -0.0551 0.2587 -0.1203 0.043 Uiso 0.712(4) 1 calc PR C 1 H48A H -0.0436 0.1961 -0.0696 0.043 Uiso 0.712(4) 1 calc PR C 1 C48A C -0.0064(4) 0.2219(6) -0.0730(5) 0.033(2) Uani 0.288(4) 1 d PDU C 2 H48D H -0.0308 0.1973 -0.0602 0.049 Uiso 0.288(4) 1 calc PR C 2 H48F H -0.0154 0.2725 -0.0819 0.049 Uiso 0.288(4) 1 calc PR C 2 H48E H 0.0244 0.2190 -0.0397 0.049 Uiso 0.288(4) 1 calc PR C 2 C49 C -0.00866(19) 0.2113(3) -0.1923(2) 0.0324(12) Uani 0.712(4) 1 d PDU C 1 H49B H 0.0211 0.2031 -0.2009 0.049 Uiso 0.712(4) 1 calc PR C 1 H49C H -0.0166 0.2627 -0.1966 0.049 Uiso 0.712(4) 1 calc PR C 1 H49A H -0.0344 0.1837 -0.2215 0.049 Uiso 0.712(4) 1 calc PR C 1 C49A C -0.0524(4) 0.1832(6) -0.1830(5) 0.031(2) Uani 0.288(4) 1 d PDU C 2 H49E H -0.0483 0.1551 -0.2171 0.047 Uiso 0.288(4) 1 calc PR C 2 H49F H -0.0633 0.2318 -0.1975 0.047 Uiso 0.288(4) 1 calc PR C 2 H49D H -0.0761 0.1597 -0.1682 0.047 Uiso 0.288(4) 1 calc PR C 2 C50 C 0.03779(18) 0.2337(3) -0.0813(3) 0.0357(13) Uani 0.712(4) 1 d PDU C 1 H50A H 0.0415 0.2189 -0.0389 0.054 Uiso 0.712(4) 1 calc PR C 1 H50C H 0.0292 0.2848 -0.0865 0.054 Uiso 0.712(4) 1 calc PR C 1 H50B H 0.0679 0.2261 -0.0893 0.054 Uiso 0.712(4) 1 calc PR C 1 C50A C 0.0293(4) 0.2283(6) -0.1595(5) 0.025(2) Uani 0.288(4) 1 d PDU C 2 H50D H 0.0621 0.2305 -0.1310 0.038 Uiso 0.288(4) 1 calc PR C 2 H50F H 0.0171 0.2773 -0.1703 0.038 Uiso 0.288(4) 1 calc PR C 2 H50E H 0.0286 0.2026 -0.1971 0.038 Uiso 0.288(4) 1 calc PR C 2 C51 C -0.20239(11) -0.00364(16) -0.59041(14) 0.0202(7) Uani 1 1 d U . . C52 C -0.17780(10) 0.06494(16) -0.56508(13) 0.0165(7) Uani 1 1 d U . . C53 C -0.17131(10) 0.08440(16) -0.50446(14) 0.0179(7) Uani 1 1 d U . . H53 H -0.1820 0.0535 -0.4787 0.022 Uiso 1 1 calc R . . C54 C -0.14914(10) 0.14910(16) -0.48140(14) 0.0178(7) Uani 1 1 d U . . H54 H -0.1446 0.1619 -0.4398 0.021 Uiso 1 1 calc R . . C55 C -0.13356(10) 0.19517(15) -0.51817(13) 0.0141(7) Uani 1 1 d U . . C56 C -0.14131(10) 0.17599(16) -0.57963(14) 0.0177(7) Uani 1 1 d U . . H56 H -0.1319 0.2076 -0.6060 0.021 Uiso 1 1 calc R . . C57 C -0.16272(10) 0.11103(16) -0.60206(14) 0.0194(7) Uani 1 1 d U . . H57 H -0.1671 0.0979 -0.6436 0.023 Uiso 1 1 calc R . . C58 C -0.20945(13) -0.0122(2) -0.79843(18) 0.0363(9) Uani 1 1 d U . . H58A H -0.1899 0.0151 -0.7618 0.044 Uiso 1 1 calc R . . H58B H -0.2386 0.0160 -0.8191 0.044 Uiso 1 1 calc R . . C59 C -0.18220(13) -0.0221(2) -0.84142(17) 0.0377(10) Uani 1 1 d U . . H59C H -0.2021 -0.0469 -0.8787 0.057 Uiso 1 1 calc R . . H59A H -0.1537 -0.0509 -0.8213 0.057 Uiso 1 1 calc R . . H59B H -0.1728 0.0250 -0.8527 0.057 Uiso 1 1 calc R . . C60 C -0.36038(11) -0.14088(16) -0.73699(14) 0.0207(7) Uani 1 1 d U . . C61 C -0.28442(10) -0.33092(16) -0.42170(14) 0.0189(7) Uani 1 1 d U . . C62 C -0.31117(10) -0.39885(16) -0.44470(14) 0.0176(7) Uani 1 1 d U . . C63 C -0.32468(10) -0.41670(15) -0.50724(14) 0.0165(7) Uani 1 1 d U . . H63 H -0.3182 -0.3843 -0.5355 0.020 Uiso 1 1 calc R . . C64 C -0.34735(10) -0.48086(16) -0.52823(13) 0.0155(7) Uani 1 1 d U . . H64 H -0.3558 -0.4928 -0.5708 0.019 Uiso 1 1 calc R . . C65 C -0.35798(10) -0.52855(15) -0.48783(13) 0.0150(7) Uani 1 1 d U . . C66 C -0.34543(10) -0.50982(15) -0.42552(13) 0.0148(7) Uani 1 1 d U . . H66 H -0.3531 -0.5414 -0.3976 0.018 Uiso 1 1 calc R . . C67 C -0.32200(10) -0.44576(15) -0.40401(14) 0.0155(7) Uani 1 1 d U . . H67 H -0.3133 -0.4339 -0.3614 0.019 Uiso 1 1 calc R . . C68 C -0.38271(10) -0.59786(15) -0.51148(13) 0.0134(6) Uani 1 1 d U . . C69 C -0.36095(10) -0.66397(15) -0.48824(13) 0.0140(6) Uani 1 1 d U . . C70 C -0.31313(10) -0.66777(15) -0.43869(13) 0.0155(7) Uani 1 1 d U . . C71 C -0.30759(10) -0.70357(16) -0.38335(13) 0.0169(7) Uani 1 1 d U . . H71 H -0.3350 -0.7192 -0.3742 0.020 Uiso 1 1 calc R . . C72 C -0.26260(10) -0.71664(16) -0.34157(13) 0.0169(7) Uani 1 1 d U . . H72 H -0.2598 -0.7401 -0.3037 0.020 Uiso 1 1 calc R . . C73 C -0.22123(10) -0.69646(16) -0.35330(13) 0.0168(7) Uani 1 1 d U . . C74 C -0.22744(10) -0.65785(16) -0.40730(14) 0.0176(7) Uani 1 1 d U . . H74 H -0.2001 -0.6412 -0.4160 0.021 Uiso 1 1 calc R . . C75 C -0.27254(10) -0.64286(15) -0.44914(14) 0.0170(7) Uani 1 1 d U . . H75 H -0.2754 -0.6153 -0.4851 0.020 Uiso 1 1 calc R . . C76 C -0.17221(10) -0.71907(17) -0.30955(14) 0.0203(7) Uani 1 1 d U . . C77 C -0.17024(12) -0.80147(18) -0.30606(16) 0.0301(9) Uani 1 1 d U . . H77A H -0.1389 -0.8167 -0.2784 0.045 Uiso 1 1 calc R . . H77C H -0.1756 -0.8213 -0.3474 0.045 Uiso 1 1 calc R . . H77B H -0.1950 -0.8191 -0.2901 0.045 Uiso 1 1 calc R . . C78 C -0.16493(12) -0.6886(2) -0.24515(15) 0.0278(8) Uani 1 1 d U . . H78B H -0.1335 -0.7029 -0.2171 0.042 Uiso 1 1 calc R . . H78C H -0.1897 -0.7074 -0.2297 0.042 Uiso 1 1 calc R . . H78A H -0.1670 -0.6360 -0.2473 0.042 Uiso 1 1 calc R . . C79 C -0.13152(11) -0.69228(19) -0.33080(15) 0.0259(8) Uani 1 1 d U . . H79A H -0.1317 -0.6396 -0.3316 0.039 Uiso 1 1 calc R . . H79C H -0.1358 -0.7108 -0.3723 0.039 Uiso 1 1 calc R . . H79B H -0.1010 -0.7093 -0.3021 0.039 Uiso 1 1 calc R . . C80 C -0.38348(10) -0.72893(15) -0.51302(13) 0.0141(6) Uani 1 1 d U . . C81 C -0.36002(10) -0.80013(16) -0.49065(13) 0.0170(7) Uani 1 1 d U . . C82 C -0.31741(11) -0.81864(16) -0.49959(14) 0.0195(7) Uani 1 1 d U . . H82 H -0.3024 -0.7850 -0.5183 0.023 Uiso 1 1 calc R . . C83 C -0.29661(11) -0.88508(17) -0.48166(15) 0.0231(8) Uani 1 1 d U . . H83 H -0.2673 -0.8966 -0.4876 0.028 Uiso 1 1 calc R . . C84 C -0.31853(11) -0.93504(17) -0.45490(15) 0.0240(8) Uani 1 1 d U . . C85 C -0.36024(11) -0.91639(17) -0.44417(15) 0.0236(8) Uani 1 1 d U . . H85 H -0.3747 -0.9496 -0.4244 0.028 Uiso 1 1 calc R . . C86 C -0.38103(11) -0.84938(16) -0.46223(14) 0.0195(7) Uani 1 1 d U . . H86 H -0.4098 -0.8373 -0.4550 0.023 Uiso 1 1 calc R . . C87 C -0.29718(13) -1.00938(18) -0.43848(18) 0.0331(9) Uani 1 1 d U . . C88 C -0.42864(10) -0.72775(15) -0.55944(13) 0.0140(6) Uani 1 1 d U . . C89 C -0.45192(10) -0.79782(15) -0.58464(13) 0.0149(7) Uani 1 1 d U . . C90 C -0.49158(10) -0.82206(16) -0.57061(14) 0.0185(7) Uani 1 1 d U . . H90 H -0.5065 -0.7909 -0.5497 0.022 Uiso 1 1 calc R . . C91 C -0.50965(10) -0.89109(16) -0.58671(14) 0.0196(7) Uani 1 1 d U . . H91 H -0.5366 -0.9063 -0.5765 0.024 Uiso 1 1 calc R . . C92 C -0.48879(10) -0.93796(16) -0.61745(13) 0.0176(7) Uani 1 1 d U D . C93 C -0.45080(10) -0.91207(16) -0.63446(14) 0.0184(7) Uani 1 1 d U . . H93 H -0.4369 -0.9421 -0.6575 0.022 Uiso 1 1 calc R . . C94 C -0.43298(10) -0.84335(16) -0.61833(14) 0.0171(7) Uani 1 1 d U . . H94 H -0.4072 -0.8271 -0.6307 0.020 Uiso 1 1 calc R . . C95 C -0.50561(11) -1.01670(16) -0.62999(14) 0.0227(7) Uani 1 1 d DU . . C96 C -0.4777(2) -1.0599(3) -0.6624(3) 0.0323(13) Uani 0.611(3) 1 d PDU D 1 H96B H -0.4829 -1.0398 -0.7036 0.048 Uiso 0.611(3) 1 calc PR D 1 H96C H -0.4884 -1.1101 -0.6662 0.048 Uiso 0.611(3) 1 calc PR D 1 H96A H -0.4436 -1.0578 -0.6383 0.048 Uiso 0.611(3) 1 calc PR D 1 C96A C -0.4636(3) -1.0646(4) -0.5905(4) 0.0317(18) Uani 0.389(3) 1 d PDU D 2 H96E H -0.4348 -1.0529 -0.6004 0.047 Uiso 0.389(3) 1 calc PR D 2 H96F H -0.4717 -1.1154 -0.5998 0.047 Uiso 0.389(3) 1 calc PR D 2 H96D H -0.4580 -1.0556 -0.5466 0.047 Uiso 0.389(3) 1 calc PR D 2 C97 C -0.5009(2) -1.0531(3) -0.5682(2) 0.0284(13) Uani 0.611(3) 1 d PDU D 1 H97A H -0.4678 -1.0503 -0.5408 0.043 Uiso 0.611(3) 1 calc PR D 1 H97C H -0.5105 -1.1037 -0.5755 0.043 Uiso 0.611(3) 1 calc PR D 1 H97B H -0.5216 -1.0286 -0.5489 0.043 Uiso 0.611(3) 1 calc PR D 1 C97A C -0.5499(3) -1.0346(5) -0.6122(4) 0.0308(17) Uani 0.389(3) 1 d PDU D 2 H97D H -0.5433 -1.0246 -0.5682 0.046 Uiso 0.389(3) 1 calc PR D 2 H97F H -0.5579 -1.0856 -0.6203 0.046 Uiso 0.389(3) 1 calc PR D 2 H97E H -0.5768 -1.0051 -0.6367 0.046 Uiso 0.389(3) 1 calc PR D 2 C98 C -0.5583(2) -1.0162(3) -0.6702(3) 0.0367(14) Uani 0.611(3) 1 d PDU D 1 H98A H -0.5768 -0.9903 -0.6487 0.055 Uiso 0.611(3) 1 calc PR D 1 H98C H -0.5699 -1.0658 -0.6781 0.055 Uiso 0.611(3) 1 calc PR D 1 H98B H -0.5618 -0.9923 -0.7095 0.055 Uiso 0.611(3) 1 calc PR D 1 C98A C -0.5158(3) -1.0368(4) -0.6975(3) 0.0249(16) Uani 0.389(3) 1 d PDU D 2 H98E H -0.5427 -1.0082 -0.7234 0.037 Uiso 0.389(3) 1 calc PR D 2 H98F H -0.5238 -1.0880 -0.7032 0.037 Uiso 0.389(3) 1 calc PR D 2 H98D H -0.4875 -1.0270 -0.7092 0.037 Uiso 0.389(3) 1 calc PR D 2 C99 C -0.45091(10) -0.66210(16) -0.58088(13) 0.0147(7) Uani 1 1 d U . . C100 C -0.49983(10) -0.66114(15) -0.62787(13) 0.0155(7) Uani 1 1 d U . . C101 C -0.53839(10) -0.63858(16) -0.61094(14) 0.0192(7) Uani 1 1 d U . . H10 H -0.5336 -0.6256 -0.5693 0.023 Uiso 1 1 calc R . . C102 C -0.58393(11) -0.63478(17) -0.65430(14) 0.0210(7) Uani 1 1 d U . . H10A H -0.6101 -0.6212 -0.6417 0.025 Uiso 1 1 calc R . . C103 C -0.59118(10) -0.65064(15) -0.71564(14) 0.0166(7) Uani 1 1 d U . . C104 C -0.55291(10) -0.67337(16) -0.73275(14) 0.0185(7) Uani 1 1 d U . . H10B H -0.5576 -0.6847 -0.7747 0.022 Uiso 1 1 calc R . . C105 C -0.50765(10) -0.67980(16) -0.68886(14) 0.0178(7) Uani 1 1 d U . . H10C H -0.4820 -0.6971 -0.7009 0.021 Uiso 1 1 calc R . . C106 C -0.42802(10) -0.59668(15) -0.55780(13) 0.0143(6) Uani 1 1 d U . . C107 C -0.45293(10) -0.52719(15) -0.58166(13) 0.0153(7) Uani 1 1 d U . . C108 C -0.46527(10) -0.47996(16) -0.54280(14) 0.0179(7) Uani 1 1 d U . . H10D H -0.4546 -0.4891 -0.4996 0.021 Uiso 1 1 calc R . . C109 C -0.49295(10) -0.41932(16) -0.56570(14) 0.0189(7) Uani 1 1 d U . . H10E H -0.5013 -0.3883 -0.5379 0.023 Uiso 1 1 calc R . . C110 C -0.50873(10) -0.40316(16) -0.62855(14) 0.0170(7) Uani 1 1 d U . . C111 C -0.49427(10) -0.44894(16) -0.66725(14) 0.0171(7) Uani 1 1 d U . . H11A H -0.5032 -0.4382 -0.7101 0.020 Uiso 1 1 calc R . . C112 C -0.46714(10) -0.50974(15) -0.64444(14) 0.0163(7) Uani 1 1 d U . . H11B H -0.4580 -0.5401 -0.6720 0.020 Uiso 1 1 calc R . . C113 C -0.54207(11) -0.33941(17) -0.65586(14) 0.0210(7) Uani 1 1 d U . . C114 C -0.58875(12) -0.36859(19) -0.70136(17) 0.0311(9) Uani 1 1 d U . . H11C H -0.6035 -0.4017 -0.6798 0.047 Uiso 1 1 calc R . . H11E H -0.5820 -0.3942 -0.7349 0.047 Uiso 1 1 calc R . . H11D H -0.6105 -0.3285 -0.7185 0.047 Uiso 1 1 calc R . . C115 C -0.51865(12) -0.28903(18) -0.69020(17) 0.0324(9) Uani 1 1 d U . . H11G H -0.5399 -0.2483 -0.7071 0.049 Uiso 1 1 calc R . . H11H H -0.5127 -0.3153 -0.7240 0.049 Uiso 1 1 calc R . . H11F H -0.4884 -0.2712 -0.6615 0.049 Uiso 1 1 calc R . . C116 C -0.55393(12) -0.29594(18) -0.60659(16) 0.0278(8) Uani 1 1 d U . . H11J H -0.5692 -0.3272 -0.5843 0.042 Uiso 1 1 calc R . . H11K H -0.5757 -0.2567 -0.6262 0.042 Uiso 1 1 calc R . . H11I H -0.5245 -0.2759 -0.5775 0.042 Uiso 1 1 calc R . . C117 C -0.32948(11) -0.29415(17) -0.67153(15) 0.0246(8) Uani 1 1 d U . . H11L H -0.3039 -0.2718 -0.6809 0.030 Uiso 1 1 calc R . . C118 C -0.35980(13) -0.3306(2) -0.77849(17) 0.0355(10) Uani 1 1 d U . . H11M H -0.3333 -0.3007 -0.7808 0.053 Uiso 1 1 calc R . . H11O H -0.3897 -0.3130 -0.8083 0.053 Uiso 1 1 calc R . . H11N H -0.3545 -0.3806 -0.7882 0.053 Uiso 1 1 calc R . . C119 C -0.40208(12) -0.3630(2) -0.70425(18) 0.0366(10) Uani 1 1 d U . . H11Q H -0.3961 -0.4149 -0.7010 0.055 Uiso 1 1 calc R . . H11R H -0.4317 -0.3533 -0.7382 0.055 Uiso 1 1 calc R . . H11P H -0.4050 -0.3450 -0.6655 0.055 Uiso 1 1 calc R . . C120 C -0.29047(14) 0.0681(2) -0.72397(19) 0.0407(10) Uani 1 1 d U . . H12A H -0.2753 0.1003 -0.7437 0.049 Uiso 1 1 calc R . . C121 C -0.28718(16) 0.1610(2) -0.6526(2) 0.0533(13) Uani 1 1 d U . . H12C H -0.3154 0.1870 -0.6510 0.080 Uiso 1 1 calc R . . H12D H -0.2734 0.1865 -0.6801 0.080 Uiso 1 1 calc R . . H12B H -0.2636 0.1584 -0.6111 0.080 Uiso 1 1 calc R . . C122 C -0.32372(15) 0.0439(2) -0.6419(2) 0.0508(12) Uani 1 1 d U . . H12E H -0.3000 0.0275 -0.6033 0.076 Uiso 1 1 calc R . . H12G H -0.3380 0.0021 -0.6674 0.076 Uiso 1 1 calc R . . H12F H -0.3486 0.0713 -0.6325 0.076 Uiso 1 1 calc R . . C123 C -0.1263(3) 0.0069(5) -0.3493(3) 0.0648(18) Uani 0.668(4) 1 d PDU A 1 H12N H -0.1141 0.0519 -0.3608 0.097 Uiso 0.668(4) 1 calc PR A 1 H12O H -0.1571 -0.0049 -0.3803 0.097 Uiso 0.668(4) 1 calc PR A 1 H12M H -0.1035 -0.0320 -0.3472 0.097 Uiso 0.668(4) 1 calc PR A 1 C124 C -0.0902(2) 0.0349(4) -0.2375(3) 0.0594(17) Uani 0.668(4) 1 d PDU A 1 H12P H -0.0997 0.0492 -0.2022 0.089 Uiso 0.668(4) 1 calc PR A 1 H12R H -0.0738 0.0751 -0.2496 0.089 Uiso 0.668(4) 1 calc PR A 1 H12Q H -0.0686 -0.0065 -0.2261 0.089 Uiso 0.668(4) 1 calc PR A 1 C125 C -0.1751(2) -0.0009(4) -0.2816(3) 0.0580(15) Uani 0.668(4) 1 d PDU A 1 H12S H -0.2012 -0.0134 -0.3172 0.070 Uiso 0.668(4) 1 calc PR A 1 C128 C -0.4079(2) -0.2561(4) -0.5011(3) 0.113(2) Uani 1 1 d U . . H12I H -0.4089 -0.3060 -0.4879 0.169 Uiso 1 1 calc R . . H12H H -0.3876 -0.2529 -0.5271 0.169 Uiso 1 1 calc R . . H12J H -0.4402 -0.2402 -0.5248 0.169 Uiso 1 1 calc R . . C129 C -0.3887(2) -0.2104(3) -0.4474(3) 0.0959(19) Uani 1 1 d U . . H12L H -0.4091 -0.2112 -0.4208 0.115 Uiso 1 1 calc R . . H12K H -0.3559 -0.2247 -0.4226 0.115 Uiso 1 1 calc R . . C130 C -0.1217(2) -0.1589(4) -0.5383(3) 0.0925(19) Uani 1 1 d U . . H13C H -0.1109 -0.1314 -0.5677 0.139 Uiso 1 1 calc R . . H13B H -0.1564 -0.1648 -0.5549 0.139 Uiso 1 1 calc R . . H13A H -0.1065 -0.2064 -0.5319 0.139 Uiso 1 1 calc R . . C131 C -0.1089(2) -0.1207(3) -0.4799(3) 0.0818(17) Uani 1 1 d U . . H13D H -0.0744 -0.1259 -0.4570 0.098 Uiso 1 1 calc R . . H13E H -0.1165 -0.0689 -0.4868 0.098 Uiso 1 1 calc R . . H13F H -0.211(2) -0.228(4) -0.667(3) 0.123 Uiso 1 1 d . . . H13G H -0.193(2) -0.212(4) -0.715(3) 0.123 Uiso 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.01662(10) 0.01248(10) 0.01564(10) -0.00113(8) -0.00136(8) -0.00023(8) Cd2 0.01818(10) 0.01308(10) 0.01714(10) 0.00173(8) 0.00343(8) 0.00204(8) Cd3 0.01773(10) 0.01747(11) 0.01953(11) -0.00027(9) 0.00080(8) -0.00256(9) O1 0.0259(11) 0.0235(11) 0.0219(11) 0.0020(10) -0.0071(9) -0.0025(10) O2 0.0178(10) 0.0268(11) 0.0186(11) -0.0005(9) -0.0025(8) -0.0025(9) O3 0.0333(11) 0.0249(12) 0.0301(12) 0.0042(10) 0.0129(9) 0.0091(10) O4 0.0288(11) 0.0348(13) 0.0252(12) -0.0026(10) 0.0017(10) 0.0117(10) O5 0.0223(10) 0.0112(9) 0.0174(10) 0.0023(8) 0.0014(8) 0.0027(8) O6 0.0263(11) 0.0141(10) 0.0230(11) -0.0011(9) -0.0022(9) -0.0028(9) O7 0.0350(11) 0.0170(10) 0.0246(11) -0.0027(9) 0.0128(9) -0.0072(9) O8 0.0390(15) 0.0444(16) 0.135(3) -0.0303(18) 0.0226(17) 0.0112(14) O9 0.0309(11) 0.0242(11) 0.0220(11) -0.0022(9) 0.0066(9) 0.0145(10) O10 0.0323(11) 0.0217(11) 0.0241(11) -0.0001(9) 0.0050(9) -0.0081(10) O11 0.0241(10) 0.0213(11) 0.0201(11) 0.0005(9) 0.0033(9) -0.0067(9) O12 0.0182(10) 0.0329(12) 0.0222(11) 0.0017(10) 0.0039(8) -0.0029(9) O13 0.0457(13) 0.0277(12) 0.0386(13) 0.0120(11) 0.0226(11) 0.0111(11) O14 0.0402(14) 0.0315(13) 0.0577(17) 0.0002(13) 0.0007(13) 0.0068(12) O15 0.0311(10) 0.0203(10) 0.0182(10) -0.0094(9) 0.0116(8) -0.0084(9) O16 0.0487(13) 0.0322(12) 0.0213(11) -0.0059(10) 0.0104(10) -0.0214(11) O17 0.0439(12) 0.0269(11) 0.0187(11) -0.0022(9) 0.0088(10) -0.0152(10) O18 0.0475(13) 0.0245(11) 0.0265(11) -0.0101(10) 0.0164(10) -0.0127(11) O19 0.0227(10) 0.0336(12) 0.0184(10) 0.0016(10) 0.0038(9) -0.0013(10) O20 0.0353(13) 0.0287(13) 0.114(2) 0.0332(15) 0.0176(15) 0.0071(12) O21 0.0500(13) 0.0263(12) 0.0568(15) 0.0082(11) 0.0287(12) 0.0148(11) O22 0.123(3) 0.0473(17) 0.0365(16) -0.0013(14) 0.0215(17) 0.0176(19) O23 0.087(3) 0.075(3) 0.069(3) -0.014(2) 0.033(2) -0.001(2) O23A 0.081(4) 0.071(4) 0.069(4) -0.004(3) 0.025(3) -0.003(3) O24 0.0410(13) 0.0607(18) 0.0614(16) -0.0089(14) 0.0291(12) -0.0034(13) O25 0.102(3) 0.105(3) 0.130(3) -0.004(3) 0.032(2) 0.006(3) N1 0.0234(12) 0.0230(13) 0.0283(13) -0.0044(11) 0.0064(11) -0.0026(11) N2 0.0364(15) 0.0371(16) 0.0490(17) -0.0053(14) 0.0112(13) 0.0044(13) N3 0.068(2) 0.049(2) 0.052(2) 0.0029(19) 0.0167(18) -0.0022(19) N3A 0.068(2) 0.052(2) 0.053(2) 0.002(2) 0.018(2) -0.002(2) C0AA 0.068(3) 0.054(3) 0.053(3) 0.000(3) 0.022(3) -0.004(3) C1 0.0194(13) 0.0142(13) 0.0202(14) -0.0048(12) -0.0002(11) 0.0032(12) C1AA 0.067(3) 0.056(3) 0.056(3) 0.003(3) 0.025(3) -0.003(3) C2 0.0164(12) 0.0155(13) 0.0173(13) -0.0043(11) -0.0016(11) 0.0008(11) C2AA 0.067(3) 0.053(3) 0.056(3) 0.006(3) 0.016(3) -0.007(3) C3 0.0232(14) 0.0171(14) 0.0173(14) 0.0017(12) 0.0010(12) 0.0038(12) C4 0.0193(13) 0.0162(13) 0.0169(13) 0.0022(12) 0.0044(11) -0.0003(11) C5 0.0123(11) 0.0130(12) 0.0158(13) -0.0023(11) 0.0033(10) 0.0006(10) C6 0.0196(13) 0.0166(13) 0.0161(13) -0.0012(11) 0.0071(11) -0.0023(11) C7 0.0121(12) 0.0192(14) 0.0241(14) -0.0015(12) 0.0053(11) -0.0001(11) C8 0.0139(11) 0.0152(13) 0.0113(12) 0.0016(10) 0.0065(10) -0.0019(10) C9 0.0136(11) 0.0147(13) 0.0143(12) -0.0003(11) 0.0077(10) -0.0017(10) C10 0.0140(12) 0.0126(12) 0.0160(13) 0.0002(11) 0.0045(10) 0.0013(11) C11 0.0194(13) 0.0165(13) 0.0206(14) 0.0007(12) 0.0081(11) -0.0006(11) C12 0.0258(14) 0.0184(14) 0.0173(14) -0.0029(12) 0.0064(11) -0.0031(12) C13 0.0331(15) 0.0189(14) 0.0237(15) -0.0034(12) 0.0090(12) -0.0075(13) C14 0.0383(16) 0.0221(15) 0.0227(15) 0.0013(13) 0.0118(13) -0.0098(13) C15 0.0270(14) 0.0176(14) 0.0180(14) 0.0002(12) 0.0081(11) -0.0030(12) C16 0.0539(16) 0.0296(15) 0.0353(16) -0.0086(14) 0.0134(14) -0.0227(14) C17 0.064(3) 0.053(3) 0.060(3) -0.004(3) -0.004(3) -0.027(3) C17A 0.063(3) 0.040(3) 0.045(3) -0.016(3) 0.015(3) -0.024(3) C18 0.078(3) 0.035(3) 0.044(3) -0.012(2) 0.027(3) -0.026(3) C18A 0.069(4) 0.032(3) 0.055(4) -0.007(3) 0.001(3) -0.020(3) C19 0.057(3) 0.024(2) 0.039(3) -0.007(2) 0.021(2) -0.028(2) C19A 0.051(4) 0.049(4) 0.057(4) -0.016(3) 0.010(3) -0.025(3) C20 0.0183(12) 0.0131(13) 0.0102(12) -0.0011(11) 0.0047(10) 0.0012(11) C21 0.0156(12) 0.0156(13) 0.0139(12) -0.0007(11) 0.0079(10) 0.0012(11) C22 0.0176(12) 0.0116(12) 0.0161(13) 0.0022(11) 0.0041(10) -0.0019(11) C23 0.0219(13) 0.0161(13) 0.0182(14) -0.0003(12) 0.0042(11) -0.0002(12) C24 0.0165(13) 0.0257(15) 0.0225(14) -0.0015(13) 0.0049(11) 0.0042(12) C25 0.0209(13) 0.0223(14) 0.0206(14) 0.0023(12) -0.0001(12) -0.0041(12) C26 0.0283(14) 0.0242(15) 0.0151(14) -0.0026(12) 0.0041(12) -0.0061(13) C27 0.0175(13) 0.0205(14) 0.0189(14) 0.0012(12) 0.0065(11) -0.0013(12) C28 0.0213(14) 0.0338(16) 0.0226(15) -0.0010(13) -0.0011(12) -0.0062(13) C29 0.0204(15) 0.054(2) 0.0349(19) -0.0025(17) 0.0014(14) -0.0061(16) C30 0.0272(16) 0.050(2) 0.0224(17) 0.0011(16) -0.0033(14) -0.0106(16) C31 0.0351(18) 0.043(2) 0.044(2) 0.0018(18) 0.0007(16) -0.0156(17) C32 0.0120(11) 0.0150(13) 0.0144(12) -0.0008(11) 0.0076(10) -0.0018(10) C33 0.0142(12) 0.0140(13) 0.0169(13) 0.0017(11) 0.0024(10) -0.0007(11) C34 0.0233(13) 0.0168(14) 0.0227(14) -0.0066(12) 0.0100(11) -0.0041(12) C35 0.0172(12) 0.0210(14) 0.0265(14) -0.0025(13) 0.0102(11) -0.0060(12) C36 0.0209(13) 0.0155(13) 0.0194(13) -0.0022(12) 0.0063(11) -0.0016(11) C37 0.0244(13) 0.0155(13) 0.0258(14) -0.0066(12) 0.0131(11) -0.0016(12) C38 0.0193(13) 0.0176(14) 0.0253(14) -0.0031(12) 0.0121(11) -0.0020(11) C39 0.0265(14) 0.0157(14) 0.0250(15) -0.0020(13) 0.0059(12) -0.0023(12) C40 0.0130(11) 0.0131(12) 0.0148(12) 0.0020(11) 0.0082(10) 0.0010(10) C41 0.0154(12) 0.0106(12) 0.0123(12) -0.0005(10) 0.0022(10) -0.0005(10) C42 0.0190(12) 0.0156(13) 0.0210(14) 0.0009(12) 0.0103(11) 0.0032(11) C43 0.0227(13) 0.0189(14) 0.0178(13) 0.0049(12) 0.0076(11) -0.0015(12) C44 0.0153(12) 0.0178(13) 0.0168(13) 0.0019(11) 0.0021(11) 0.0029(11) C45 0.0136(12) 0.0185(14) 0.0219(14) 0.0025(12) 0.0060(11) 0.0036(11) C46 0.0132(12) 0.0147(13) 0.0210(14) 0.0005(12) 0.0059(11) -0.0012(11) C47 0.0249(12) 0.0189(13) 0.0310(14) 0.0074(12) 0.0142(11) 0.0055(11) C48 0.0346(19) 0.0211(19) 0.036(2) 0.0066(17) 0.0195(17) 0.0095(17) C48A 0.039(3) 0.025(3) 0.036(3) 0.002(3) 0.017(3) 0.006(3) C49 0.044(2) 0.023(2) 0.033(2) 0.0117(18) 0.0159(18) 0.0114(18) C49A 0.031(3) 0.025(3) 0.038(3) 0.012(3) 0.012(3) 0.005(3) C50 0.036(2) 0.021(2) 0.045(3) -0.006(2) 0.008(2) 0.0018(19) C50A 0.034(3) 0.017(3) 0.027(3) 0.011(3) 0.013(3) 0.005(3) C51 0.0243(13) 0.0137(13) 0.0216(14) -0.0014(12) 0.0062(11) -0.0037(12) C52 0.0160(12) 0.0157(13) 0.0156(13) -0.0003(11) 0.0020(10) -0.0005(11) C53 0.0185(13) 0.0169(13) 0.0184(13) -0.0004(12) 0.0061(11) -0.0023(11) C54 0.0203(13) 0.0189(14) 0.0148(13) -0.0016(12) 0.0066(11) -0.0016(12) C55 0.0117(12) 0.0142(13) 0.0142(13) 0.0003(11) 0.0014(10) 0.0019(11) C56 0.0179(12) 0.0174(14) 0.0179(13) 0.0010(12) 0.0062(11) -0.0002(11) C57 0.0195(13) 0.0205(14) 0.0157(13) -0.0027(12) 0.0024(11) -0.0026(12) C58 0.0397(17) 0.0320(17) 0.0372(18) 0.0005(15) 0.0128(15) -0.0072(15) C59 0.0438(18) 0.0372(19) 0.0384(18) 0.0006(16) 0.0221(15) -0.0069(16) C60 0.0238(14) 0.0168(14) 0.0200(14) 0.0030(12) 0.0054(12) 0.0006(12) C61 0.0218(13) 0.0138(13) 0.0230(14) 0.0009(12) 0.0099(11) 0.0016(11) C62 0.0143(12) 0.0145(13) 0.0229(14) -0.0010(12) 0.0048(11) -0.0002(11) C63 0.0176(12) 0.0132(13) 0.0190(13) 0.0010(11) 0.0062(11) 0.0007(11) C64 0.0164(12) 0.0181(13) 0.0120(12) -0.0018(11) 0.0049(10) -0.0003(11) C65 0.0144(12) 0.0129(12) 0.0177(13) -0.0002(11) 0.0055(10) 0.0028(11) C66 0.0148(12) 0.0129(13) 0.0174(13) 0.0013(11) 0.0062(10) 0.0005(11) C67 0.0152(12) 0.0141(13) 0.0179(13) -0.0009(11) 0.0062(10) 0.0012(11) C68 0.0167(11) 0.0144(13) 0.0118(12) -0.0004(11) 0.0084(10) 0.0010(11) C69 0.0151(12) 0.0147(12) 0.0137(12) 0.0007(11) 0.0067(10) 0.0023(11) C70 0.0175(12) 0.0117(12) 0.0172(13) -0.0017(11) 0.0056(10) 0.0012(11) C71 0.0150(12) 0.0190(14) 0.0174(13) 0.0005(12) 0.0062(10) 0.0008(11) C72 0.0204(13) 0.0180(13) 0.0120(13) 0.0000(11) 0.0052(11) -0.0010(11) C73 0.0189(12) 0.0169(13) 0.0127(12) -0.0022(11) 0.0028(10) 0.0011(11) C74 0.0142(12) 0.0178(13) 0.0198(14) -0.0019(12) 0.0043(11) -0.0040(11) C75 0.0195(13) 0.0135(13) 0.0160(13) 0.0003(11) 0.0035(11) -0.0010(11) C76 0.0168(12) 0.0251(14) 0.0180(13) 0.0003(12) 0.0044(11) 0.0035(12) C77 0.0287(16) 0.0272(16) 0.0304(17) 0.0021(14) 0.0045(14) 0.0070(14) C78 0.0231(15) 0.0388(18) 0.0184(15) -0.0038(14) 0.0026(12) 0.0047(14) C79 0.0177(13) 0.0364(17) 0.0227(15) 0.0033(14) 0.0055(12) 0.0041(13) C80 0.0151(12) 0.0135(12) 0.0156(12) 0.0034(11) 0.0076(10) 0.0046(10) C81 0.0196(13) 0.0140(13) 0.0147(13) -0.0013(11) 0.0021(11) -0.0013(11) C82 0.0224(13) 0.0151(13) 0.0195(14) 0.0018(12) 0.0051(11) 0.0009(12) C83 0.0227(14) 0.0208(14) 0.0241(15) 0.0011(13) 0.0056(12) 0.0069(12) C84 0.0265(14) 0.0168(14) 0.0238(15) -0.0010(12) 0.0015(12) 0.0036(12) C85 0.0278(15) 0.0160(14) 0.0240(15) 0.0074(12) 0.0045(12) -0.0012(12) C86 0.0202(13) 0.0171(14) 0.0201(14) 0.0005(12) 0.0051(11) 0.0016(12) C87 0.0353(16) 0.0170(15) 0.0428(18) 0.0045(14) 0.0072(14) 0.0031(14) C88 0.0154(12) 0.0133(13) 0.0149(12) 0.0012(11) 0.0071(10) -0.0001(11) C89 0.0139(12) 0.0144(13) 0.0141(12) 0.0022(11) 0.0015(10) 0.0000(11) C90 0.0191(13) 0.0167(14) 0.0209(14) -0.0007(12) 0.0083(11) 0.0039(11) C91 0.0181(13) 0.0189(14) 0.0218(14) -0.0018(12) 0.0066(11) -0.0050(12) C92 0.0191(13) 0.0147(13) 0.0155(13) 0.0002(11) 0.0011(11) -0.0031(11) C93 0.0218(13) 0.0128(13) 0.0206(14) -0.0034(12) 0.0073(11) 0.0000(11) C94 0.0168(12) 0.0148(13) 0.0209(14) 0.0006(12) 0.0079(11) -0.0013(11) C95 0.0278(13) 0.0163(13) 0.0202(13) 0.0005(11) 0.0030(11) -0.0057(12) C96 0.045(2) 0.022(2) 0.030(2) -0.006(2) 0.012(2) -0.009(2) C96A 0.037(3) 0.021(3) 0.031(3) 0.003(3) 0.004(3) -0.003(3) C97 0.034(2) 0.020(2) 0.027(2) 0.0041(19) 0.0052(19) -0.004(2) C97A 0.033(3) 0.025(3) 0.032(3) -0.003(3) 0.008(3) -0.009(3) C98 0.039(2) 0.023(2) 0.036(2) 0.004(2) -0.003(2) -0.012(2) C98A 0.033(3) 0.019(3) 0.024(3) -0.006(2) 0.011(2) -0.007(3) C99 0.0122(11) 0.0164(13) 0.0149(13) -0.0005(11) 0.0036(10) -0.0001(11) C100 0.0154(12) 0.0118(12) 0.0162(13) 0.0004(11) 0.0010(10) -0.0005(11) C101 0.0219(13) 0.0205(14) 0.0139(13) -0.0022(12) 0.0040(11) 0.0021(12) C102 0.0182(13) 0.0236(15) 0.0200(14) -0.0005(12) 0.0047(11) 0.0045(12) C103 0.0157(12) 0.0140(13) 0.0177(13) 0.0021(11) 0.0025(11) -0.0009(11) C104 0.0212(13) 0.0185(14) 0.0141(13) -0.0028(12) 0.0034(11) -0.0009(12) C105 0.0166(12) 0.0155(13) 0.0205(14) -0.0021(12) 0.0049(11) 0.0005(11) C106 0.0151(12) 0.0154(13) 0.0141(12) 0.0004(11) 0.0071(10) 0.0026(11) C107 0.0132(12) 0.0139(13) 0.0188(13) 0.0030(11) 0.0052(10) -0.0023(11) C108 0.0196(13) 0.0165(13) 0.0161(13) 0.0004(12) 0.0040(11) -0.0019(11) C109 0.0205(13) 0.0160(13) 0.0186(14) 0.0000(12) 0.0045(11) 0.0010(12) C110 0.0163(12) 0.0144(13) 0.0215(13) 0.0006(11) 0.0080(11) 0.0003(11) C111 0.0182(12) 0.0175(13) 0.0144(13) 0.0032(11) 0.0039(11) 0.0006(11) C112 0.0183(12) 0.0127(13) 0.0183(13) -0.0016(11) 0.0065(11) 0.0020(11) C113 0.0226(13) 0.0198(14) 0.0238(14) 0.0051(12) 0.0121(11) 0.0061(12) C114 0.0266(15) 0.0303(17) 0.0322(17) 0.0004(15) 0.0039(14) 0.0071(14) C115 0.0370(16) 0.0230(16) 0.0441(18) 0.0149(14) 0.0226(14) 0.0113(14) C116 0.0308(15) 0.0253(16) 0.0297(16) 0.0046(14) 0.0133(13) 0.0123(14) C117 0.0222(14) 0.0219(15) 0.0270(16) 0.0008(13) 0.0044(12) -0.0039(12) C118 0.0330(17) 0.0387(19) 0.0325(18) -0.0096(16) 0.0077(14) -0.0007(16) C119 0.0260(15) 0.0362(18) 0.050(2) -0.0133(16) 0.0160(14) -0.0116(15) C120 0.0366(17) 0.0386(19) 0.043(2) -0.0004(17) 0.0082(16) 0.0101(16) C121 0.048(2) 0.040(2) 0.067(3) -0.003(2) 0.012(2) 0.0046(19) C122 0.049(2) 0.049(2) 0.054(2) -0.005(2) 0.0176(18) 0.0044(19) C123 0.074(3) 0.067(3) 0.053(3) 0.011(3) 0.020(3) 0.000(3) C124 0.064(3) 0.050(3) 0.057(3) 0.000(3) 0.010(2) -0.001(3) C125 0.074(3) 0.051(2) 0.051(2) -0.003(2) 0.024(2) -0.009(2) C128 0.088(3) 0.118(4) 0.113(4) -0.040(3) 0.008(3) 0.022(3) C129 0.078(3) 0.079(3) 0.123(4) -0.008(3) 0.023(3) 0.007(3) C130 0.087(3) 0.112(4) 0.075(3) 0.005(3) 0.021(3) 0.019(3) C131 0.067(3) 0.084(3) 0.093(3) -0.006(3) 0.025(2) -0.004(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 O3 2.208(2) . ? Cd1 O6 2.302(2) . ? Cd1 O2 2.333(2) . ? Cd1 O4 2.349(3) . ? Cd1 O5 2.380(2) . ? Cd1 O1 2.421(2) . ? Cd1 O7 2.572(2) . ? Cd1 C1 2.715(3) . ? Cd2 O9 2.221(2) . ? Cd2 O8 2.269(3) . ? Cd2 O11 2.271(2) . ? Cd2 O10 2.276(2) . ? Cd2 O7 2.278(2) . ? Cd2 O5 2.381(2) . ? Cd3 O15 2.202(2) . ? Cd3 O12 2.210(2) . ? Cd3 O13 2.238(2) . ? Cd3 O17 2.247(3) . ? Cd3 O14 2.404(3) . ? Cd3 O11 2.428(2) . ? O1 C1 1.250(4) . ? O2 C1 1.262(4) . ? O3 H3A 0.8399 . ? O3 H3B 0.8400 . ? O4 H4B 0.8399 . ? O4 H4A 0.8390 . ? O6 C61 1.255(4) . ? O7 C61 1.257(4) . ? O8 H8A 0.8397 . ? O8 H8B 0.8401 . ? O9 C39 1.274(4) 2_544 ? O10 C117 1.252(4) . ? O12 C60 1.263(4) . ? O13 H13F 0.78(7) . ? O13 H13G 0.88(7) . ? O14 C120 1.269(5) . ? O15 C51 1.269(4) . ? O16 C51 1.252(4) . ? O17 C58 1.428(4) . ? O17 H17 0.8403 . ? O18 C39 1.240(4) . ? O19 C60 1.252(4) . ? O20 C87 1.257(5) . ? O21 C87 1.249(5) . ? O22 H22A 0.8403 . ? O22 H22B 0.8402 . ? O23 C125 1.206(8) . ? O23A C0AA 1.204(13) . ? O24 C131 1.429(7) . ? O24 H24 0.8400 . ? O25 C129 1.437(8) . ? O25 H25 0.8400 . ? N1 C117 1.314(4) . ? N1 C119 1.453(5) . ? N1 C118 1.460(5) . ? N2 C120 1.306(6) . ? N2 C121 1.429(5) . ? N2 C122 1.468(6) . ? N3 C125 1.373(8) . ? N3 C124 1.457(6) . ? N3 C123 1.457(7) . ? N3A C0AA 1.351(11) . ? N3A C1AA 1.456(8) . ? N3A C2AA 1.458(8) . ? C0AA H0A 0.9500 . ? C1 C2 1.506(4) . ? C1AA H1AC 0.9800 . ? C1AA H1AA 0.9800 . ? C1AA H1AB 0.9800 . ? C2 C3 1.388(5) . ? C2 C7 1.389(4) . ? C2AA H2AC 0.9800 . ? C2AA H2AB 0.9800 . ? C2AA H2AA 0.9800 . ? C3 C4 1.394(4) . ? C3 H3 0.9500 . ? C4 C5 1.393(4) . ? C4 H4 0.9500 . ? C5 C6 1.400(4) . ? C5 C8 1.503(4) . ? C6 C7 1.385(4) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C40 1.397(4) . ? C8 C9 1.415(4) . ? C9 C20 1.399(4) . ? C9 C10 1.501(4) . ? C10 C15 1.387(4) . ? C10 C11 1.395(4) . ? C11 C12 1.382(4) . ? C11 H11 0.9500 . ? C12 C13 1.393(5) . ? C12 H12 0.9500 . ? C13 C14 1.391(5) . ? C13 C16 1.530(5) . ? C14 C15 1.385(4) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C17 1.468(8) . ? C16 C18A 1.470(9) . ? C16 C17A 1.511(9) . ? C16 C19 1.538(7) . ? C16 C18 1.585(8) . ? C16 C19A 1.592(10) . ? C17 H17A 0.9800 . ? C17 H17C 0.9800 . ? C17 H17B 0.9800 . ? C17A H17D 0.9800 . ? C17A H17F 0.9800 . ? C17A H17E 0.9800 . ? C18 H18A 0.9800 . ? C18 H18C 0.9800 . ? C18 H18B 0.9800 . ? C18A H18E 0.9800 . ? C18A H18F 0.9800 . ? C18A H18D 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C19 H19A 0.9800 . ? C19A H19E 0.9800 . ? C19A H19F 0.9800 . ? C19A H19D 0.9800 . ? C20 C21 1.405(4) . ? C20 C55 1.492(4) 2_544 ? C21 C32 1.415(4) . ? C21 C22 1.496(4) . ? C22 C23 1.390(4) . ? C22 C27 1.400(4) . ? C23 C24 1.393(4) . ? C23 H23 0.9500 . ? C24 C25 1.389(5) . ? C24 H24A 0.9500 . ? C25 C26 1.402(5) . ? C25 C28 1.540(4) . ? C26 C27 1.380(4) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 C31 1.529(5) . ? C28 C30 1.532(5) . ? C28 C29 1.536(5) . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C29 H29A 0.9800 . ? C30 H30A 0.9800 . ? C30 H30C 0.9800 . ? C30 H30B 0.9800 . ? C31 H31B 0.9800 . ? C31 H31C 0.9800 . ? C31 H31A 0.9800 . ? C32 C40 1.409(4) . ? C32 C33 1.495(4) . ? C33 C38 1.387(4) . ? C33 C34 1.392(4) . ? C34 C35 1.383(4) . ? C34 H34 0.9500 . ? C35 C36 1.379(5) . ? C35 H35 0.9500 . ? C36 C37 1.398(5) . ? C36 C39 1.494(4) . ? C37 C38 1.388(4) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 O9 1.274(4) 2_554 ? C40 C41 1.496(4) . ? C41 C46 1.392(4) . ? C41 C42 1.394(4) . ? C42 C43 1.388(4) . ? C42 H42 0.9500 . ? C43 C44 1.390(5) . ? C43 H43 0.9500 . ? C44 C45 1.391(4) . ? C44 C47 1.533(4) . ? C45 C46 1.381(4) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C48A 1.448(11) . ? C47 C49 1.492(6) . ? C47 C48 1.548(6) . ? C47 C50A 1.564(10) . ? C47 C50 1.572(5) . ? C47 C49A 1.598(10) . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C48 H48A 0.9800 . ? C48A H48D 0.9800 . ? C48A H48F 0.9800 . ? C48A H48E 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C49 H49A 0.9800 . ? C49A H49E 0.9800 . ? C49A H49F 0.9800 . ? C49A H49D 0.9800 . ? C50 H50A 0.9800 . ? C50 H50C 0.9800 . ? C50 H50B 0.9800 . ? C50A H50D 0.9800 . ? C50A H50F 0.9800 . ? C50A H50E 0.9800 . ? C51 C52 1.488(4) . ? C52 C57 1.380(5) . ? C52 C53 1.387(4) . ? C53 C54 1.389(4) . ? C53 H53 0.9500 . ? C54 C55 1.384(4) . ? C54 H54 0.9500 . ? C55 C56 1.397(4) . ? C55 C20 1.492(4) 2_554 ? C56 C57 1.382(4) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C59 1.480(6) . ? C58 H58A 0.9900 . ? C58 H58B 0.9900 . ? C59 H59C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C60 C103 1.501(4) 2_453 ? C61 C62 1.492(4) . ? C62 C67 1.390(4) . ? C62 C63 1.396(4) . ? C63 C64 1.376(4) . ? C63 H63 0.9500 . ? C64 C65 1.392(4) . ? C64 H64 0.9500 . ? C65 C66 1.397(4) . ? C65 C68 1.493(4) . ? C66 C67 1.385(4) . ? C66 H66 0.9500 . ? C67 H67 0.9500 . ? C68 C69 1.409(4) . ? C68 C106 1.413(4) . ? C69 C80 1.406(4) . ? C69 C70 1.500(4) . ? C70 C75 1.385(4) . ? C70 C71 1.394(4) . ? C71 C72 1.385(4) . ? C71 H71 0.9500 . ? C72 C73 1.394(4) . ? C72 H72 0.9500 . ? C73 C74 1.390(4) . ? C73 C76 1.530(4) . ? C74 C75 1.395(4) . ? C74 H74 0.9500 . ? C75 H75 0.9500 . ? C76 C79 1.529(5) . ? C76 C78 1.529(5) . ? C76 C77 1.534(5) . ? C77 H77A 0.9800 . ? C77 H77C 0.9800 . ? C77 H77B 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C78 H78A 0.9800 . ? C79 H79A 0.9800 . ? C79 H79C 0.9800 . ? C79 H79B 0.9800 . ? C80 C88 1.411(4) . ? C80 C81 1.505(4) . ? C81 C86 1.386(5) . ? C81 C82 1.391(5) . ? C82 C83 1.381(4) . ? C82 H82 0.9500 . ? C83 C84 1.388(5) . ? C83 H83 0.9500 . ? C84 C85 1.385(5) . ? C84 C87 1.515(4) . ? C85 C86 1.391(4) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C88 C99 1.398(4) . ? C88 C89 1.498(4) . ? C89 C94 1.385(4) . ? C89 C90 1.395(4) . ? C90 C91 1.393(4) . ? C90 H90 0.9500 . ? C91 C92 1.389(5) . ? C91 H91 0.9500 . ? C92 C93 1.396(5) . ? C92 C95 1.542(4) . ? C93 C94 1.385(4) . ? C93 H93 0.9500 . ? C94 H94 0.9500 . ? C95 C96 1.514(7) . ? C95 C98A 1.522(8) . ? C95 C98 1.531(6) . ? C95 C97 1.535(6) . ? C95 C97A 1.539(9) . ? C95 C96A 1.556(8) . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C96 H96A 0.9800 . ? C96A H96E 0.9800 . ? C96A H96F 0.9800 . ? C96A H96D 0.9800 . ? C97 H97A 0.9800 . ? C97 H97C 0.9800 . ? C97 H97B 0.9800 . ? C97A H97D 0.9800 . ? C97A H97F 0.9800 . ? C97A H97E 0.9800 . ? C98 H98A 0.9800 . ? C98 H98C 0.9800 . ? C98 H98B 0.9800 . ? C98A H98E 0.9800 . ? C98A H98F 0.9800 . ? C98A H98D 0.9800 . ? C99 C106 1.408(4) . ? C99 C100 1.497(4) . ? C100 C105 1.384(4) . ? C100 C101 1.391(4) . ? C101 C102 1.391(4) . ? C101 H10 0.9500 . ? C102 C103 1.383(4) . ? C102 H10A 0.9500 . ? C103 C104 1.386(5) . ? C103 C60 1.501(4) 2_443 ? C104 C105 1.394(4) . ? C104 H10B 0.9500 . ? C105 H10C 0.9500 . ? C106 C107 1.499(4) . ? C107 C108 1.384(4) . ? C107 C112 1.398(4) . ? C108 C109 1.392(4) . ? C108 H10D 0.9500 . ? C109 C110 1.393(4) . ? C109 H10E 0.9500 . ? C110 C111 1.396(4) . ? C110 C113 1.539(4) . ? C111 C112 1.386(4) . ? C111 H11A 0.9500 . ? C112 H11B 0.9500 . ? C113 C116 1.522(5) . ? C113 C115 1.531(5) . ? C113 C114 1.533(4) . ? C114 H11C 0.9800 . ? C114 H11E 0.9800 . ? C114 H11D 0.9800 . ? C115 H11G 0.9800 . ? C115 H11H 0.9800 . ? C115 H11F 0.9800 . ? C116 H11J 0.9800 . ? C116 H11K 0.9800 . ? C116 H11I 0.9800 . ? C117 H11L 0.9500 . ? C118 H11M 0.9800 . ? C118 H11O 0.9800 . ? C118 H11N 0.9800 . ? C119 H11Q 0.9800 . ? C119 H11R 0.9800 . ? C119 H11P 0.9800 . ? C120 H12A 0.9500 . ? C121 H12C 0.9800 . ? C121 H12D 0.9800 . ? C121 H12B 0.9800 . ? C122 H12E 0.9800 . ? C122 H12G 0.9800 . ? C122 H12F 0.9800 . ? C123 H12N 0.9800 . ? C123 H12O 0.9800 . ? C123 H12M 0.9800 . ? C124 H12P 0.9800 . ? C124 H12R 0.9800 . ? C124 H12Q 0.9800 . ? C125 H12S 0.9500 . ? C128 C129 1.449(9) . ? C128 H12I 0.9800 . ? C128 H12H 0.9800 . ? C128 H12J 0.9800 . ? C129 H12L 0.9900 . ? C129 H12K 0.9900 . ? C130 C131 1.453(8) . ? C130 H13C 0.9800 . ? C130 H13B 0.9800 . ? C130 H13A 0.9800 . ? C131 H13D 0.9900 . ? C131 H13E 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O3 Cd1 O6 95.10(9) . . ? O3 Cd1 O2 92.13(8) . . ? O6 Cd1 O2 91.68(8) . . ? O3 Cd1 O4 174.93(8) . . ? O6 Cd1 O4 87.30(9) . . ? O2 Cd1 O4 92.27(8) . . ? O3 Cd1 O5 91.63(8) . . ? O6 Cd1 O5 125.45(7) . . ? O2 Cd1 O5 142.13(7) . . ? O4 Cd1 O5 83.34(8) . . ? O3 Cd1 O1 102.65(8) . . ? O6 Cd1 O1 142.25(7) . . ? O2 Cd1 O1 55.04(8) . . ? O4 Cd1 O1 77.89(8) . . ? O5 Cd1 O1 87.42(8) . . ? O3 Cd1 O7 94.27(8) . . ? O6 Cd1 O7 52.87(7) . . ? O2 Cd1 O7 144.39(7) . . ? O4 Cd1 O7 83.60(8) . . ? O5 Cd1 O7 72.68(7) . . ? O1 Cd1 O7 154.26(8) . . ? O3 Cd1 C1 99.19(9) . . ? O6 Cd1 C1 117.32(8) . . ? O2 Cd1 C1 27.65(9) . . ? O4 Cd1 C1 83.61(9) . . ? O5 Cd1 C1 114.78(9) . . ? O1 Cd1 C1 27.41(9) . . ? O7 Cd1 C1 164.27(8) . . ? O9 Cd2 O8 169.60(12) . . ? O9 Cd2 O11 105.34(9) . . ? O8 Cd2 O11 84.97(12) . . ? O9 Cd2 O10 90.71(8) . . ? O8 Cd2 O10 87.57(11) . . ? O11 Cd2 O10 91.73(8) . . ? O9 Cd2 O7 81.87(9) . . ? O8 Cd2 O7 88.22(13) . . ? O11 Cd2 O7 167.61(8) . . ? O10 Cd2 O7 98.32(8) . . ? O9 Cd2 O5 92.56(8) . . ? O8 Cd2 O5 88.48(10) . . ? O11 Cd2 O5 91.30(7) . . ? O10 Cd2 O5 174.80(9) . . ? O7 Cd2 O5 78.16(8) . . ? O15 Cd3 O12 153.17(9) . . ? O15 Cd3 O13 101.78(9) . . ? O12 Cd3 O13 103.05(9) . . ? O15 Cd3 O17 89.99(8) . . ? O12 Cd3 O17 103.16(9) . . ? O13 Cd3 O17 82.44(9) . . ? O15 Cd3 O14 80.99(9) . . ? O12 Cd3 O14 77.35(9) . . ? O13 Cd3 O14 166.10(11) . . ? O17 Cd3 O14 83.96(10) . . ? O15 Cd3 O11 87.55(8) . . ? O12 Cd3 O11 85.22(8) . . ? O13 Cd3 O11 83.72(9) . . ? O17 Cd3 O11 165.13(8) . . ? O14 Cd3 O11 110.09(10) . . ? C1 O1 Cd1 89.50(18) . . ? C1 O2 Cd1 93.30(18) . . ? Cd1 O3 H3A 125.9 . . ? Cd1 O3 H3B 119.7 . . ? H3A O3 H3B 107.9 . . ? Cd1 O4 H4B 103.4 . . ? Cd1 O4 H4A 89.0 . . ? H4B O4 H4A 86.1 . . ? Cd1 O5 Cd2 104.52(8) . . ? C61 O6 Cd1 99.30(19) . . ? C61 O7 Cd2 157.6(2) . . ? C61 O7 Cd1 86.55(17) . . ? Cd2 O7 Cd1 101.67(8) . . ? Cd2 O8 H8A 117.3 . . ? Cd2 O8 H8B 90.3 . . ? H8A O8 H8B 120.5 . . ? C39 O9 Cd2 128.89(19) 2_544 . ? C117 O10 Cd2 123.8(2) . . ? Cd2 O11 Cd3 157.83(11) . . ? C60 O12 Cd3 122.6(2) . . ? Cd3 O13 H13F 117(5) . . ? Cd3 O13 H13G 121(4) . . ? H13F O13 H13G 116(6) . . ? C120 O14 Cd3 125.2(2) . . ? C51 O15 Cd3 127.4(2) . . ? C58 O17 Cd3 127.8(2) . . ? C58 O17 H17 110.9 . . ? Cd3 O17 H17 103.7 . . ? H22A O22 H22B 119.4 . . ? C131 O24 H24 109.5 . . ? C129 O25 H25 112.4 . . ? C117 N1 C119 120.7(3) . . ? C117 N1 C118 120.9(3) . . ? C119 N1 C118 118.4(3) . . ? C120 N2 C121 119.1(4) . . ? C120 N2 C122 123.1(4) . . ? C121 N2 C122 117.8(4) . . ? C125 N3 C124 122.3(6) . . ? C125 N3 C123 120.3(5) . . ? C124 N3 C123 117.1(6) . . ? C0AA N3A C1AA 121.3(8) . . ? C0AA N3A C2AA 124.9(10) . . ? C1AA N3A C2AA 113.7(9) . . ? O23A C0AA N3A 119.8(11) . . ? O23A C0AA H0A 120.1 . . ? N3A C0AA H0A 120.1 . . ? O1 C1 O2 122.0(3) . . ? O1 C1 C2 119.3(3) . . ? O2 C1 C2 118.7(3) . . ? O1 C1 Cd1 63.09(15) . . ? O2 C1 Cd1 59.05(14) . . ? C2 C1 Cd1 175.6(2) . . ? N3A C1AA H1AC 109.5 . . ? N3A C1AA H1AA 109.5 . . ? H1AC C1AA H1AA 109.5 . . ? N3A C1AA H1AB 109.5 . . ? H1AC C1AA H1AB 109.5 . . ? H1AA C1AA H1AB 109.5 . . ? C3 C2 C7 119.5(3) . . ? C3 C2 C1 119.2(3) . . ? C7 C2 C1 121.2(3) . . ? N3A C2AA H2AC 109.5 . . ? N3A C2AA H2AB 109.5 . . ? H2AC C2AA H2AB 109.5 . . ? N3A C2AA H2AA 109.5 . . ? H2AC C2AA H2AA 109.5 . . ? H2AB C2AA H2AA 109.5 . . ? C2 C3 C4 120.5(3) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C5 C4 C3 120.2(3) . . ? C5 C4 H4 119.9 . . ? C3 C4 H4 119.9 . . ? C4 C5 C6 118.9(2) . . ? C4 C5 C8 120.2(3) . . ? C6 C5 C8 120.8(3) . . ? C7 C6 C5 120.7(3) . . ? C7 C6 H6 119.6 . . ? C5 C6 H6 119.6 . . ? C6 C7 C2 120.2(3) . . ? C6 C7 H7 119.9 . . ? C2 C7 H7 119.9 . . ? C40 C8 C9 119.9(2) . . ? C40 C8 C5 120.8(2) . . ? C9 C8 C5 119.3(2) . . ? C20 C9 C8 120.1(2) . . ? C20 C9 C10 120.3(2) . . ? C8 C9 C10 119.6(2) . . ? C15 C10 C11 117.8(3) . . ? C15 C10 C9 121.4(3) . . ? C11 C10 C9 120.7(3) . . ? C12 C11 C10 121.0(3) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C13 121.6(3) . . ? C11 C12 H12 119.2 . . ? C13 C12 H12 119.2 . . ? C14 C13 C12 116.9(3) . . ? C14 C13 C16 121.9(3) . . ? C12 C13 C16 121.1(3) . . ? C15 C14 C13 121.8(3) . . ? C15 C14 H14 119.1 . . ? C13 C14 H14 119.1 . . ? C14 C15 C10 120.8(3) . . ? C14 C15 H15 119.6 . . ? C10 C15 H15 119.6 . . ? C17 C16 C18A 136.1(6) . . ? C17 C16 C17A 57.8(6) . . ? C18A C16 C17A 111.8(7) . . ? C17 C16 C13 111.0(4) . . ? C18A C16 C13 111.6(5) . . ? C17A C16 C13 114.1(5) . . ? C17 C16 C19 114.2(5) . . ? C17A C16 C19 131.7(5) . . ? C13 C16 C19 112.7(3) . . ? C17 C16 C18 108.7(5) . . ? C18A C16 C18 68.0(6) . . ? C17A C16 C18 52.1(5) . . ? C13 C16 C18 106.9(4) . . ? C19 C16 C18 102.7(4) . . ? C18A C16 C19A 112.3(7) . . ? C17A C16 C19A 101.1(6) . . ? C13 C16 C19A 105.3(5) . . ? C19 C16 C19A 77.5(5) . . ? C18 C16 C19A 144.7(5) . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17C 109.5 . . ? C16 C17 H17B 109.5 . . ? C16 C17A H17D 109.5 . . ? C16 C17A H17F 109.5 . . ? H17D C17A H17F 109.5 . . ? C16 C17A H17E 109.5 . . ? H17D C17A H17E 109.5 . . ? H17F C17A H17E 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18C 109.5 . . ? C16 C18 H18B 109.5 . . ? C16 C18A H18E 109.5 . . ? C16 C18A H18F 109.5 . . ? H18E C18A H18F 109.5 . . ? C16 C18A H18D 109.5 . . ? H18E C18A H18D 109.5 . . ? H18F C18A H18D 109.5 . . ? C16 C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19A H19E 109.5 . . ? C16 C19A H19F 109.5 . . ? H19E C19A H19F 109.5 . . ? C16 C19A H19D 109.5 . . ? H19E C19A H19D 109.5 . . ? H19F C19A H19D 109.5 . . ? C9 C20 C21 120.3(3) . . ? C9 C20 C55 120.0(2) . 2_544 ? C21 C20 C55 119.7(2) . 2_544 ? C20 C21 C32 119.5(2) . . ? C20 C21 C22 122.5(2) . . ? C32 C21 C22 117.9(2) . . ? C23 C22 C27 117.4(3) . . ? C23 C22 C21 120.8(3) . . ? C27 C22 C21 121.5(3) . . ? C22 C23 C24 121.4(3) . . ? C22 C23 H23 119.3 . . ? C24 C23 H23 119.3 . . ? C25 C24 C23 121.2(3) . . ? C25 C24 H24A 119.4 . . ? C23 C24 H24A 119.4 . . ? C24 C25 C26 117.4(3) . . ? C24 C25 C28 122.6(3) . . ? C26 C25 C28 119.9(3) . . ? C27 C26 C25 121.4(3) . . ? C27 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C26 C27 C22 121.2(3) . . ? C26 C27 H27 119.4 . . ? C22 C27 H27 119.4 . . ? C31 C28 C30 110.3(3) . . ? C31 C28 C29 107.2(3) . . ? C30 C28 C29 108.4(3) . . ? C31 C28 C25 108.6(3) . . ? C30 C28 C25 109.7(3) . . ? C29 C28 C25 112.6(3) . . ? C28 C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C29 H29A 109.5 . . ? H29B C29 H29A 109.5 . . ? H29C C29 H29A 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? H30C C30 H30B 109.5 . . ? C28 C31 H31B 109.5 . . ? C28 C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C28 C31 H31A 109.5 . . ? H31B C31 H31A 109.5 . . ? H31C C31 H31A 109.5 . . ? C40 C32 C21 120.1(2) . . ? C40 C32 C33 120.2(2) . . ? C21 C32 C33 119.7(2) . . ? C38 C33 C34 118.4(3) . . ? C38 C33 C32 121.8(3) . . ? C34 C33 C32 119.8(3) . . ? C35 C34 C33 120.9(3) . . ? C35 C34 H34 119.5 . . ? C33 C34 H34 119.5 . . ? C36 C35 C34 120.2(3) . . ? C36 C35 H35 119.9 . . ? C34 C35 H35 119.9 . . ? C35 C36 C37 119.7(3) . . ? C35 C36 C39 120.3(3) . . ? C37 C36 C39 120.0(3) . . ? C38 C37 C36 119.4(3) . . ? C38 C37 H37 120.3 . . ? C36 C37 H37 120.3 . . ? C33 C38 C37 121.1(3) . . ? C33 C38 H38 119.4 . . ? C37 C38 H38 119.4 . . ? O18 C39 O9 125.0(3) . 2_554 ? O18 C39 C36 119.7(3) . . ? O9 C39 C36 115.3(3) 2_554 . ? C8 C40 C32 120.0(2) . . ? C8 C40 C41 121.9(2) . . ? C32 C40 C41 118.1(2) . . ? C46 C41 C42 117.4(3) . . ? C46 C41 C40 121.3(3) . . ? C42 C41 C40 121.0(3) . . ? C43 C42 C41 120.9(3) . . ? C43 C42 H42 119.5 . . ? C41 C42 H42 119.5 . . ? C42 C43 C44 121.7(3) . . ? C42 C43 H43 119.1 . . ? C44 C43 H43 119.1 . . ? C43 C44 C45 116.8(3) . . ? C43 C44 C47 121.0(3) . . ? C45 C44 C47 122.1(3) . . ? C46 C45 C44 121.9(3) . . ? C46 C45 H45 119.0 . . ? C44 C45 H45 119.0 . . ? C45 C46 C41 121.1(3) . . ? C45 C46 H46 119.5 . . ? C41 C46 H46 119.5 . . ? C48A C47 C49 135.5(5) . . ? C48A C47 C44 111.0(5) . . ? C49 C47 C44 113.5(3) . . ? C48A C47 C48 51.7(5) . . ? C49 C47 C48 108.9(3) . . ? C44 C47 C48 113.5(3) . . ? C48A C47 C50A 115.1(7) . . ? C49 C47 C50A 45.0(4) . . ? C44 C47 C50A 111.7(5) . . ? C48 C47 C50A 134.5(5) . . ? C48A C47 C50 55.3(5) . . ? C49 C47 C50 109.2(3) . . ? C44 C47 C50 106.8(3) . . ? C48 C47 C50 104.6(3) . . ? C50A C47 C50 67.0(5) . . ? C48A C47 C49A 113.2(7) . . ? C49 C47 C49A 57.2(5) . . ? C44 C47 C49A 103.1(5) . . ? C48 C47 C49A 62.5(5) . . ? C50A C47 C49A 101.8(6) . . ? C50 C47 C49A 150.1(5) . . ? C47 C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? C47 C48 H48A 109.5 . . ? C47 C48A H48D 109.5 . . ? C47 C48A H48F 109.5 . . ? H48D C48A H48F 109.5 . . ? C47 C48A H48E 109.5 . . ? H48D C48A H48E 109.5 . . ? H48F C48A H48E 109.5 . . ? C47 C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49A H49E 109.5 . . ? C47 C49A H49F 109.5 . . ? H49E C49A H49F 109.5 . . ? C47 C49A H49D 109.5 . . ? H49E C49A H49D 109.5 . . ? H49F C49A H49D 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50C 109.5 . . ? C47 C50 H50B 109.5 . . ? C47 C50A H50D 109.5 . . ? C47 C50A H50F 109.5 . . ? H50D C50A H50F 109.5 . . ? C47 C50A H50E 109.5 . . ? H50D C50A H50E 109.5 . . ? H50F C50A H50E 109.5 . . ? O16 C51 O15 124.6(3) . . ? O16 C51 C52 117.7(3) . . ? O15 C51 C52 117.7(3) . . ? C57 C52 C53 119.2(3) . . ? C57 C52 C51 120.6(3) . . ? C53 C52 C51 120.2(3) . . ? C52 C53 C54 119.9(3) . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C55 C54 C53 121.0(3) . . ? C55 C54 H54 119.5 . . ? C53 C54 H54 119.5 . . ? C54 C55 C56 118.7(3) . . ? C54 C55 C20 121.2(3) . 2_554 ? C56 C55 C20 120.1(3) . 2_554 ? C57 C56 C55 120.0(3) . . ? C57 C56 H56 120.0 . . ? C55 C56 H56 120.0 . . ? C52 C57 C56 121.1(3) . . ? C52 C57 H57 119.5 . . ? C56 C57 H57 119.5 . . ? O17 C58 C59 111.1(3) . . ? O17 C58 H58A 109.4 . . ? C59 C58 H58A 109.4 . . ? O17 C58 H58B 109.4 . . ? C59 C58 H58B 109.4 . . ? H58A C58 H58B 108.0 . . ? C58 C59 H59C 109.5 . . ? C58 C59 H59A 109.5 . . ? H59C C59 H59A 109.5 . . ? C58 C59 H59B 109.5 . . ? H59C C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? O19 C60 O12 125.7(3) . . ? O19 C60 C103 117.9(3) . 2_453 ? O12 C60 C103 116.4(3) . 2_453 ? O6 C61 O7 120.7(3) . . ? O6 C61 C62 119.3(3) . . ? O7 C61 C62 120.0(3) . . ? C67 C62 C63 119.3(3) . . ? C67 C62 C61 120.5(3) . . ? C63 C62 C61 120.2(3) . . ? C64 C63 C62 120.4(3) . . ? C64 C63 H63 119.8 . . ? C62 C63 H63 119.8 . . ? C63 C64 C65 120.8(3) . . ? C63 C64 H64 119.6 . . ? C65 C64 H64 119.6 . . ? C64 C65 C66 118.7(3) . . ? C64 C65 C68 120.0(3) . . ? C66 C65 C68 121.3(3) . . ? C67 C66 C65 120.8(3) . . ? C67 C66 H66 119.6 . . ? C65 C66 H66 119.6 . . ? C66 C67 C62 120.0(3) . . ? C66 C67 H67 120.0 . . ? C62 C67 H67 120.0 . . ? C69 C68 C106 120.1(3) . . ? C69 C68 C65 120.4(2) . . ? C106 C68 C65 119.5(2) . . ? C80 C69 C68 119.9(2) . . ? C80 C69 C70 118.1(2) . . ? C68 C69 C70 122.0(2) . . ? C75 C70 C71 118.0(3) . . ? C75 C70 C69 121.0(3) . . ? C71 C70 C69 120.7(3) . . ? C72 C71 C70 120.7(3) . . ? C72 C71 H71 119.7 . . ? C70 C71 H71 119.7 . . ? C71 C72 C73 122.0(3) . . ? C71 C72 H72 119.0 . . ? C73 C72 H72 119.0 . . ? C74 C73 C72 116.4(3) . . ? C74 C73 C76 122.9(3) . . ? C72 C73 C76 120.6(3) . . ? C73 C74 C75 122.1(3) . . ? C73 C74 H74 119.0 . . ? C75 C74 H74 119.0 . . ? C70 C75 C74 120.5(3) . . ? C70 C75 H75 119.7 . . ? C74 C75 H75 119.7 . . ? C79 C76 C78 108.2(3) . . ? C79 C76 C73 112.6(3) . . ? C78 C76 C73 109.4(3) . . ? C79 C76 C77 108.7(3) . . ? C78 C76 C77 109.2(3) . . ? C73 C76 C77 108.7(2) . . ? C76 C77 H77A 109.5 . . ? C76 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? C76 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? H77C C77 H77B 109.5 . . ? C76 C78 H78B 109.5 . . ? C76 C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C76 C78 H78A 109.5 . . ? H78B C78 H78A 109.5 . . ? H78C C78 H78A 109.5 . . ? C76 C79 H79A 109.5 . . ? C76 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? C76 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? H79C C79 H79B 109.5 . . ? C69 C80 C88 119.9(2) . . ? C69 C80 C81 120.8(2) . . ? C88 C80 C81 119.3(2) . . ? C86 C81 C82 118.7(3) . . ? C86 C81 C80 120.7(3) . . ? C82 C81 C80 120.6(3) . . ? C83 C82 C81 121.1(3) . . ? C83 C82 H82 119.4 . . ? C81 C82 H82 119.4 . . ? C82 C83 C84 120.0(3) . . ? C82 C83 H83 120.0 . . ? C84 C83 H83 120.0 . . ? C85 C84 C83 119.3(3) . . ? C85 C84 C87 120.7(3) . . ? C83 C84 C87 120.0(3) . . ? C84 C85 C86 120.4(3) . . ? C84 C85 H85 119.8 . . ? C86 C85 H85 119.8 . . ? C81 C86 C85 120.4(3) . . ? C81 C86 H86 119.8 . . ? C85 C86 H86 119.8 . . ? O21 C87 O20 124.9(3) . . ? O21 C87 C84 117.9(3) . . ? O20 C87 C84 117.0(3) . . ? C99 C88 C80 120.1(2) . . ? C99 C88 C89 121.2(2) . . ? C80 C88 C89 118.7(2) . . ? C94 C89 C90 117.5(3) . . ? C94 C89 C88 121.7(3) . . ? C90 C89 C88 120.6(3) . . ? C91 C90 C89 121.2(3) . . ? C91 C90 H90 119.4 . . ? C89 C90 H90 119.4 . . ? C92 C91 C90 121.0(3) . . ? C92 C91 H91 119.5 . . ? C90 C91 H91 119.5 . . ? C91 C92 C93 117.6(3) . . ? C91 C92 C95 121.2(3) . . ? C93 C92 C95 121.1(3) . . ? C94 C93 C92 121.1(3) . . ? C94 C93 H93 119.5 . . ? C92 C93 H93 119.5 . . ? C89 C94 C93 121.5(3) . . ? C89 C94 H94 119.3 . . ? C93 C94 H94 119.3 . . ? C96 C95 C98A 47.8(4) . . ? C96 C95 C98 108.9(4) . . ? C98A C95 C98 64.4(4) . . ? C96 C95 C97 108.8(4) . . ? C98A C95 C97 139.3(4) . . ? C98 C95 C97 108.7(4) . . ? C96 C95 C97A 132.2(5) . . ? C98A C95 C97A 108.5(5) . . ? C98 C95 C97A 50.8(4) . . ? C97 C95 C97A 58.9(4) . . ? C96 C95 C92 113.4(3) . . ? C98A C95 C92 111.4(4) . . ? C98 C95 C92 108.1(3) . . ? C97 C95 C92 108.8(3) . . ? C97A C95 C92 114.1(4) . . ? C96 C95 C96A 61.2(4) . . ? C98A C95 C96A 107.7(5) . . ? C98 C95 C96A 144.7(4) . . ? C97 C95 C96A 53.1(5) . . ? C97A C95 C96A 108.3(5) . . ? C92 C95 C96A 106.6(4) . . ? C95 C96 H96B 109.5 . . ? C95 C96 H96C 109.5 . . ? C95 C96 H96A 109.5 . . ? C95 C96A H96E 109.5 . . ? C95 C96A H96F 109.5 . . ? H96E C96A H96F 109.5 . . ? C95 C96A H96D 109.5 . . ? H96E C96A H96D 109.5 . . ? H96F C96A H96D 109.5 . . ? C95 C97 H97A 109.5 . . ? C95 C97 H97C 109.5 . . ? C95 C97 H97B 109.5 . . ? C95 C97A H97D 109.5 . . ? C95 C97A H97F 109.5 . . ? H97D C97A H97F 109.5 . . ? C95 C97A H97E 109.5 . . ? H97D C97A H97E 109.5 . . ? H97F C97A H97E 109.5 . . ? C95 C98 H98A 109.5 . . ? C95 C98 H98C 109.5 . . ? C95 C98 H98B 109.5 . . ? C95 C98A H98E 109.5 . . ? C95 C98A H98F 109.5 . . ? H98E C98A H98F 109.5 . . ? C95 C98A H98D 109.5 . . ? H98E C98A H98D 109.5 . . ? H98F C98A H98D 109.5 . . ? C88 C99 C106 120.5(2) . . ? C88 C99 C100 119.9(2) . . ? C106 C99 C100 119.6(2) . . ? C105 C100 C101 118.6(3) . . ? C105 C100 C99 121.6(3) . . ? C101 C100 C99 119.8(3) . . ? C100 C101 C102 120.8(3) . . ? C100 C101 H10 119.6 . . ? C102 C101 H10 119.6 . . ? C103 C102 C101 120.3(3) . . ? C103 C102 H10A 119.9 . . ? C101 C102 H10A 119.9 . . ? C102 C103 C104 119.1(3) . . ? C102 C103 C60 120.0(3) . 2_443 ? C104 C103 C60 120.8(3) . 2_443 ? C103 C104 C105 120.5(3) . . ? C103 C104 H10B 119.7 . . ? C105 C104 H10B 119.7 . . ? C100 C105 C104 120.6(3) . . ? C100 C105 H10C 119.7 . . ? C104 C105 H10C 119.7 . . ? C99 C106 C68 119.4(3) . . ? C99 C106 C107 119.2(2) . . ? C68 C106 C107 121.4(2) . . ? C108 C107 C112 117.5(3) . . ? C108 C107 C106 121.0(3) . . ? C112 C107 C106 121.3(3) . . ? C107 C108 C109 121.3(3) . . ? C107 C108 H10D 119.3 . . ? C109 C108 H10D 119.3 . . ? C108 C109 C110 121.3(3) . . ? C108 C109 H10E 119.3 . . ? C110 C109 H10E 119.3 . . ? C109 C110 C111 117.2(3) . . ? C109 C110 C113 122.6(3) . . ? C111 C110 C113 120.2(3) . . ? C112 C111 C110 121.3(3) . . ? C112 C111 H11A 119.3 . . ? C110 C111 H11A 119.3 . . ? C111 C112 C107 121.2(3) . . ? C111 C112 H11B 119.4 . . ? C107 C112 H11B 119.4 . . ? C116 C113 C115 108.3(3) . . ? C116 C113 C114 108.3(3) . . ? C115 C113 C114 109.2(3) . . ? C116 C113 C110 112.5(3) . . ? C115 C113 C110 109.8(3) . . ? C114 C113 C110 108.7(3) . . ? C113 C114 H11C 109.5 . . ? C113 C114 H11E 109.5 . . ? H11C C114 H11E 109.5 . . ? C113 C114 H11D 109.5 . . ? H11C C114 H11D 109.5 . . ? H11E C114 H11D 109.5 . . ? C113 C115 H11G 109.5 . . ? C113 C115 H11H 109.5 . . ? H11G C115 H11H 109.5 . . ? C113 C115 H11F 109.5 . . ? H11G C115 H11F 109.5 . . ? H11H C115 H11F 109.5 . . ? C113 C116 H11J 109.5 . . ? C113 C116 H11K 109.5 . . ? H11J C116 H11K 109.5 . . ? C113 C116 H11I 109.5 . . ? H11J C116 H11I 109.5 . . ? H11K C116 H11I 109.5 . . ? O10 C117 N1 123.2(3) . . ? O10 C117 H11L 118.4 . . ? N1 C117 H11L 118.4 . . ? N1 C118 H11M 109.5 . . ? N1 C118 H11O 109.5 . . ? H11M C118 H11O 109.5 . . ? N1 C118 H11N 109.5 . . ? H11M C118 H11N 109.5 . . ? H11O C118 H11N 109.5 . . ? N1 C119 H11Q 109.5 . . ? N1 C119 H11R 109.5 . . ? H11Q C119 H11R 109.5 . . ? N1 C119 H11P 109.5 . . ? H11Q C119 H11P 109.5 . . ? H11R C119 H11P 109.5 . . ? O14 C120 N2 121.5(4) . . ? O14 C120 H12A 119.3 . . ? N2 C120 H12A 119.3 . . ? N2 C121 H12C 109.5 . . ? N2 C121 H12D 109.5 . . ? H12C C121 H12D 109.5 . . ? N2 C121 H12B 109.5 . . ? H12C C121 H12B 109.5 . . ? H12D C121 H12B 109.5 . . ? N2 C122 H12E 109.5 . . ? N2 C122 H12G 109.5 . . ? H12E C122 H12G 109.5 . . ? N2 C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? H12G C122 H12F 109.5 . . ? O23 C125 N3 123.7(6) . . ? O23 C125 H12S 118.1 . . ? N3 C125 H12S 118.1 . . ? C129 C128 H12I 109.5 . . ? C129 C128 H12H 109.5 . . ? H12I C128 H12H 109.5 . . ? C129 C128 H12J 109.5 . . ? H12I C128 H12J 109.5 . . ? H12H C128 H12J 109.5 . . ? O25 C129 C128 101.3(6) . . ? O25 C129 H12L 111.5 . . ? C128 C129 H12L 111.5 . . ? O25 C129 H12K 111.5 . . ? C128 C129 H12K 111.5 . . ? H12L C129 H12K 109.3 . . ? C131 C130 H13C 109.5 . . ? C131 C130 H13B 109.5 . . ? H13C C130 H13B 109.5 . . ? C131 C130 H13A 109.5 . . ? H13C C130 H13A 109.5 . . ? H13B C130 H13A 109.5 . . ? O24 C131 C130 105.6(5) . . ? O24 C131 H13D 110.6 . . ? C130 C131 H13D 110.6 . . ? O24 C131 H13E 110.6 . . ? C130 C131 H13E 110.6 . . ? H13D C131 H13E 108.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 Cd1 O1 C1 85.58(19) . . . . ? O6 Cd1 O1 C1 -30.4(3) . . . . ? O2 Cd1 O1 C1 1.92(18) . . . . ? O4 Cd1 O1 C1 -99.59(19) . . . . ? O5 Cd1 O1 C1 176.67(19) . . . . ? O7 Cd1 O1 C1 -144.6(2) . . . . ? O3 Cd1 O2 C1 -105.88(19) . . . . ? O6 Cd1 O2 C1 158.95(19) . . . . ? O4 Cd1 O2 C1 71.59(19) . . . . ? O5 Cd1 O2 C1 -10.5(2) . . . . ? O1 Cd1 O2 C1 -1.91(17) . . . . ? O7 Cd1 O2 C1 153.78(18) . . . . ? O3 Cd1 O5 Cd2 -106.70(9) . . . . ? O6 Cd1 O5 Cd2 -9.26(13) . . . . ? O2 Cd1 O5 Cd2 157.73(10) . . . . ? O4 Cd1 O5 Cd2 72.61(9) . . . . ? O1 Cd1 O5 Cd2 150.71(9) . . . . ? O7 Cd1 O5 Cd2 -12.74(8) . . . . ? C1 Cd1 O5 Cd2 152.40(9) . . . . ? O9 Cd2 O5 Cd1 -67.09(10) . . . . ? O8 Cd2 O5 Cd1 102.55(13) . . . . ? O11 Cd2 O5 Cd1 -172.51(9) . . . . ? O7 Cd2 O5 Cd1 14.05(8) . . . . ? O3 Cd1 O6 C61 95.8(2) . . . . ? O2 Cd1 O6 C61 -171.9(2) . . . . ? O4 Cd1 O6 C61 -79.7(2) . . . . ? O5 Cd1 O6 C61 0.2(2) . . . . ? O1 Cd1 O6 C61 -145.86(19) . . . . ? O7 Cd1 O6 C61 4.33(18) . . . . ? C1 Cd1 O6 C61 -161.08(19) . . . . ? O9 Cd2 O7 C61 -28.4(5) . . . . ? O8 Cd2 O7 C61 148.4(5) . . . . ? O11 Cd2 O7 C61 -154.9(5) . . . . ? O10 Cd2 O7 C61 61.2(5) . . . . ? O5 Cd2 O7 C61 -122.7(5) . . . . ? O9 Cd2 O7 Cd1 81.53(9) . . . . ? O8 Cd2 O7 Cd1 -101.65(10) . . . . ? O11 Cd2 O7 Cd1 -45.0(4) . . . . ? O10 Cd2 O7 Cd1 171.06(8) . . . . ? O5 Cd2 O7 Cd1 -12.83(7) . . . . ? O3 Cd1 O7 C61 -97.45(19) . . . . ? O6 Cd1 O7 C61 -4.27(18) . . . . ? O2 Cd1 O7 C61 2.2(3) . . . . ? O4 Cd1 O7 C61 87.18(19) . . . . ? O5 Cd1 O7 C61 172.2(2) . . . . ? O1 Cd1 O7 C61 131.2(2) . . . . ? C1 Cd1 O7 C61 51.4(4) . . . . ? O3 Cd1 O7 Cd2 103.55(10) . . . . ? O6 Cd1 O7 Cd2 -163.28(13) . . . . ? O2 Cd1 O7 Cd2 -156.78(11) . . . . ? O4 Cd1 O7 Cd2 -71.83(9) . . . . ? O5 Cd1 O7 Cd2 13.17(8) . . . . ? O1 Cd1 O7 Cd2 -27.8(2) . . . . ? C1 Cd1 O7 Cd2 -107.6(3) . . . . ? O8 Cd2 O9 C39 126.5(6) . . . 2_544 ? O11 Cd2 O9 C39 -45.8(3) . . . 2_544 ? O10 Cd2 O9 C39 46.2(3) . . . 2_544 ? O7 Cd2 O9 C39 144.5(3) . . . 2_544 ? O5 Cd2 O9 C39 -137.9(3) . . . 2_544 ? O9 Cd2 O10 C117 -78.3(3) . . . . ? O8 Cd2 O10 C117 112.0(3) . . . . ? O11 Cd2 O10 C117 27.1(2) . . . . ? O7 Cd2 O10 C117 -160.2(2) . . . . ? O9 Cd2 O11 Cd3 39.0(3) . . . . ? O8 Cd2 O11 Cd3 -139.6(3) . . . . ? O10 Cd2 O11 Cd3 -52.2(3) . . . . ? O7 Cd2 O11 Cd3 163.5(3) . . . . ? O5 Cd2 O11 Cd3 132.0(3) . . . . ? O15 Cd3 O11 Cd2 -131.3(3) . . . . ? O12 Cd3 O11 Cd2 74.6(3) . . . . ? O13 Cd3 O11 Cd2 -29.1(3) . . . . ? O17 Cd3 O11 Cd2 -50.5(4) . . . . ? O14 Cd3 O11 Cd2 149.3(2) . . . . ? O15 Cd3 O12 C60 -36.0(3) . . . . ? O13 Cd3 O12 C60 121.4(2) . . . . ? O17 Cd3 O12 C60 -153.5(2) . . . . ? O14 Cd3 O12 C60 -72.9(2) . . . . ? O11 Cd3 O12 C60 39.0(2) . . . . ? O15 Cd3 O14 C120 -5.1(4) . . . . ? O12 Cd3 O14 C120 159.0(4) . . . . ? O13 Cd3 O14 C120 -107.8(5) . . . . ? O17 Cd3 O14 C120 -96.1(4) . . . . ? O11 Cd3 O14 C120 78.9(4) . . . . ? O12 Cd3 O15 C51 64.4(3) . . . . ? O13 Cd3 O15 C51 -93.0(2) . . . . ? O17 Cd3 O15 C51 -175.3(2) . . . . ? O14 Cd3 O15 C51 100.8(3) . . . . ? O11 Cd3 O15 C51 -9.9(2) . . . . ? O15 Cd3 O17 C58 -40.6(2) . . . . ? O12 Cd3 O17 C58 115.8(2) . . . . ? O13 Cd3 O17 C58 -142.5(3) . . . . ? O14 Cd3 O17 C58 40.3(2) . . . . ? O11 Cd3 O17 C58 -121.0(3) . . . . ? C1AA N3A C0AA O23A -179.5(15) . . . . ? C2AA N3A C0AA O23A -3(3) . . . . ? Cd1 O1 C1 O2 -3.4(3) . . . . ? Cd1 O1 C1 C2 175.7(3) . . . . ? Cd1 O2 C1 O1 3.6(3) . . . . ? Cd1 O2 C1 C2 -175.6(2) . . . . ? O3 Cd1 C1 O1 -99.78(19) . . . . ? O6 Cd1 C1 O1 159.56(17) . . . . ? O2 Cd1 C1 O1 -176.6(3) . . . . ? O4 Cd1 C1 O1 75.95(19) . . . . ? O5 Cd1 C1 O1 -3.7(2) . . . . ? O7 Cd1 C1 O1 111.8(3) . . . . ? O3 Cd1 C1 O2 76.83(19) . . . . ? O6 Cd1 C1 O2 -23.8(2) . . . . ? O4 Cd1 C1 O2 -107.44(19) . . . . ? O5 Cd1 C1 O2 172.94(17) . . . . ? O1 Cd1 C1 O2 176.6(3) . . . . ? O7 Cd1 C1 O2 -71.6(4) . . . . ? O1 C1 C2 C3 -14.2(4) . . . . ? O2 C1 C2 C3 165.0(3) . . . . ? O1 C1 C2 C7 167.1(3) . . . . ? O2 C1 C2 C7 -13.7(4) . . . . ? C7 C2 C3 C4 1.8(5) . . . . ? C1 C2 C3 C4 -176.9(3) . . . . ? C2 C3 C4 C5 -0.5(5) . . . . ? C3 C4 C5 C6 -1.0(4) . . . . ? C3 C4 C5 C8 175.2(3) . . . . ? C4 C5 C6 C7 1.2(4) . . . . ? C8 C5 C6 C7 -175.0(3) . . . . ? C5 C6 C7 C2 0.0(5) . . . . ? C3 C2 C7 C6 -1.5(5) . . . . ? C1 C2 C7 C6 177.1(3) . . . . ? C4 C5 C8 C40 63.8(4) . . . . ? C6 C5 C8 C40 -120.1(3) . . . . ? C4 C5 C8 C9 -114.5(3) . . . . ? C6 C5 C8 C9 61.6(4) . . . . ? C40 C8 C9 C20 3.2(5) . . . . ? C5 C8 C9 C20 -178.5(3) . . . . ? C40 C8 C9 C10 -177.6(3) . . . . ? C5 C8 C9 C10 0.8(4) . . . . ? C20 C9 C10 C15 63.3(4) . . . . ? C8 C9 C10 C15 -116.0(3) . . . . ? C20 C9 C10 C11 -119.8(3) . . . . ? C8 C9 C10 C11 61.0(4) . . . . ? C15 C10 C11 C12 0.5(4) . . . . ? C9 C10 C11 C12 -176.5(3) . . . . ? C10 C11 C12 C13 0.9(5) . . . . ? C11 C12 C13 C14 -1.7(5) . . . . ? C11 C12 C13 C16 175.4(3) . . . . ? C12 C13 C14 C15 1.0(5) . . . . ? C16 C13 C14 C15 -176.0(3) . . . . ? C13 C14 C15 C10 0.4(5) . . . . ? C11 C10 C15 C14 -1.1(4) . . . . ? C9 C10 C15 C14 175.9(3) . . . . ? C14 C13 C16 C17 116.9(5) . . . . ? C12 C13 C16 C17 -59.9(6) . . . . ? C14 C13 C16 C18A -52.1(7) . . . . ? C12 C13 C16 C18A 131.0(7) . . . . ? C14 C13 C16 C17A 179.9(6) . . . . ? C12 C13 C16 C17A 3.1(7) . . . . ? C14 C13 C16 C19 -12.6(6) . . . . ? C12 C13 C16 C19 170.5(4) . . . . ? C14 C13 C16 C18 -124.7(4) . . . . ? C12 C13 C16 C18 58.5(5) . . . . ? C14 C13 C16 C19A 70.0(6) . . . . ? C12 C13 C16 C19A -106.9(6) . . . . ? C8 C9 C20 C21 -0.9(5) . . . . ? C10 C9 C20 C21 179.9(3) . . . . ? C8 C9 C20 C55 -179.0(3) . . . 2_544 ? C10 C9 C20 C55 1.7(4) . . . 2_544 ? C9 C20 C21 C32 -1.3(5) . . . . ? C55 C20 C21 C32 176.8(3) 2_544 . . . ? C9 C20 C21 C22 -179.8(3) . . . . ? C55 C20 C21 C22 -1.6(5) 2_544 . . . ? C20 C21 C22 C23 67.4(4) . . . . ? C32 C21 C22 C23 -111.1(3) . . . . ? C20 C21 C22 C27 -119.1(3) . . . . ? C32 C21 C22 C27 62.5(4) . . . . ? C27 C22 C23 C24 -4.1(4) . . . . ? C21 C22 C23 C24 169.7(3) . . . . ? C22 C23 C24 C25 2.5(5) . . . . ? C23 C24 C25 C26 1.1(5) . . . . ? C23 C24 C25 C28 -174.8(3) . . . . ? C24 C25 C26 C27 -2.9(5) . . . . ? C28 C25 C26 C27 173.1(3) . . . . ? C25 C26 C27 C22 1.2(5) . . . . ? C23 C22 C27 C26 2.3(4) . . . . ? C21 C22 C27 C26 -171.5(3) . . . . ? C24 C25 C28 C31 115.1(4) . . . . ? C26 C25 C28 C31 -60.7(4) . . . . ? C24 C25 C28 C30 -124.3(4) . . . . ? C26 C25 C28 C30 59.8(4) . . . . ? C24 C25 C28 C29 -3.5(5) . . . . ? C26 C25 C28 C29 -179.3(3) . . . . ? C20 C21 C32 C40 1.3(4) . . . . ? C22 C21 C32 C40 179.8(3) . . . . ? C20 C21 C32 C33 -176.7(3) . . . . ? C22 C21 C32 C33 1.8(4) . . . . ? C40 C32 C33 C38 74.3(4) . . . . ? C21 C32 C33 C38 -107.8(3) . . . . ? C40 C32 C33 C34 -105.7(3) . . . . ? C21 C32 C33 C34 72.3(4) . . . . ? C38 C33 C34 C35 -3.1(4) . . . . ? C32 C33 C34 C35 176.9(3) . . . . ? C33 C34 C35 C36 3.0(4) . . . . ? C34 C35 C36 C37 0.3(4) . . . . ? C34 C35 C36 C39 179.0(3) . . . . ? C35 C36 C37 C38 -3.4(4) . . . . ? C39 C36 C37 C38 177.9(3) . . . . ? C34 C33 C38 C37 0.0(4) . . . . ? C32 C33 C38 C37 180.0(3) . . . . ? C36 C37 C38 C33 3.2(4) . . . . ? C35 C36 C39 O18 -138.8(3) . . . . ? C37 C36 C39 O18 39.9(4) . . . . ? C35 C36 C39 O9 39.0(4) . . . 2_554 ? C37 C36 C39 O9 -142.3(3) . . . 2_554 ? C9 C8 C40 C32 -3.2(4) . . . . ? C5 C8 C40 C32 178.5(3) . . . . ? C9 C8 C40 C41 177.6(3) . . . . ? C5 C8 C40 C41 -0.7(4) . . . . ? C21 C32 C40 C8 1.0(5) . . . . ? C33 C32 C40 C8 179.0(3) . . . . ? C21 C32 C40 C41 -179.7(3) . . . . ? C33 C32 C40 C41 -1.8(4) . . . . ? C8 C40 C41 C46 67.2(4) . . . . ? C32 C40 C41 C46 -112.0(3) . . . . ? C8 C40 C41 C42 -118.9(3) . . . . ? C32 C40 C41 C42 61.8(4) . . . . ? C46 C41 C42 C43 3.0(4) . . . . ? C40 C41 C42 C43 -171.0(3) . . . . ? C41 C42 C43 C44 0.1(4) . . . . ? C42 C43 C44 C45 -3.0(4) . . . . ? C42 C43 C44 C47 173.9(3) . . . . ? C43 C44 C45 C46 2.8(4) . . . . ? C47 C44 C45 C46 -174.0(3) . . . . ? C44 C45 C46 C41 0.3(4) . . . . ? C42 C41 C46 C45 -3.2(4) . . . . ? C40 C41 C46 C45 170.8(3) . . . . ? C43 C44 C47 C48A -125.1(6) . . . . ? C45 C44 C47 C48A 51.5(6) . . . . ? C43 C44 C47 C49 53.8(4) . . . . ? C45 C44 C47 C49 -129.6(4) . . . . ? C43 C44 C47 C48 178.8(3) . . . . ? C45 C44 C47 C48 -4.6(4) . . . . ? C43 C44 C47 C50A 4.8(5) . . . . ? C45 C44 C47 C50A -178.5(5) . . . . ? C43 C44 C47 C50 -66.5(4) . . . . ? C45 C44 C47 C50 110.1(4) . . . . ? C43 C44 C47 C49A 113.4(6) . . . . ? C45 C44 C47 C49A -70.0(6) . . . . ? Cd3 O15 C51 O16 13.4(4) . . . . ? Cd3 O15 C51 C52 -164.62(19) . . . . ? O16 C51 C52 C57 -174.8(3) . . . . ? O15 C51 C52 C57 3.4(4) . . . . ? O16 C51 C52 C53 2.9(4) . . . . ? O15 C51 C52 C53 -178.9(3) . . . . ? C57 C52 C53 C54 -1.1(4) . . . . ? C51 C52 C53 C54 -178.8(3) . . . . ? C52 C53 C54 C55 0.5(4) . . . . ? C53 C54 C55 C56 1.1(4) . . . . ? C53 C54 C55 C20 -179.9(3) . . . 2_554 ? C54 C55 C56 C57 -2.1(4) . . . . ? C20 C55 C56 C57 178.9(3) 2_554 . . . ? C53 C52 C57 C56 0.0(4) . . . . ? C51 C52 C57 C56 177.8(3) . . . . ? C55 C56 C57 C52 1.6(4) . . . . ? Cd3 O17 C58 C59 170.5(2) . . . . ? Cd3 O12 C60 O19 -20.0(4) . . . . ? Cd3 O12 C60 C103 160.09(19) . . . 2_453 ? Cd1 O6 C61 O7 -8.2(3) . . . . ? Cd1 O6 C61 C62 170.4(2) . . . . ? Cd2 O7 C61 O6 120.0(5) . . . . ? Cd1 O7 C61 O6 7.3(3) . . . . ? Cd2 O7 C61 C62 -58.6(6) . . . . ? Cd1 O7 C61 C62 -171.3(3) . . . . ? O6 C61 C62 C67 22.1(4) . . . . ? O7 C61 C62 C67 -159.3(3) . . . . ? O6 C61 C62 C63 -156.5(3) . . . . ? O7 C61 C62 C63 22.1(4) . . . . ? C67 C62 C63 C64 -1.7(4) . . . . ? C61 C62 C63 C64 176.9(3) . . . . ? C62 C63 C64 C65 1.1(4) . . . . ? C63 C64 C65 C66 0.4(4) . . . . ? C63 C64 C65 C68 179.8(3) . . . . ? C64 C65 C66 C67 -1.3(4) . . . . ? C68 C65 C66 C67 179.2(3) . . . . ? C65 C66 C67 C62 0.7(4) . . . . ? C63 C62 C67 C66 0.8(4) . . . . ? C61 C62 C67 C66 -177.8(3) . . . . ? C64 C65 C68 C69 120.4(3) . . . . ? C66 C65 C68 C69 -60.2(4) . . . . ? C64 C65 C68 C106 -59.1(4) . . . . ? C66 C65 C68 C106 120.3(3) . . . . ? C106 C68 C69 C80 2.7(5) . . . . ? C65 C68 C69 C80 -176.8(3) . . . . ? C106 C68 C69 C70 -179.4(3) . . . . ? C65 C68 C69 C70 1.1(5) . . . . ? C80 C69 C70 C75 113.4(3) . . . . ? C68 C69 C70 C75 -64.6(4) . . . . ? C80 C69 C70 C71 -59.5(4) . . . . ? C68 C69 C70 C71 122.5(3) . . . . ? C75 C70 C71 C72 -3.0(4) . . . . ? C69 C70 C71 C72 170.1(3) . . . . ? C70 C71 C72 C73 -1.5(5) . . . . ? C71 C72 C73 C74 4.4(4) . . . . ? C71 C72 C73 C76 -173.2(3) . . . . ? C72 C73 C74 C75 -2.9(4) . . . . ? C76 C73 C74 C75 174.6(3) . . . . ? C71 C70 C75 C74 4.4(4) . . . . ? C69 C70 C75 C74 -168.6(3) . . . . ? C73 C74 C75 C70 -1.5(5) . . . . ? C74 C73 C76 C79 2.0(4) . . . . ? C72 C73 C76 C79 179.4(3) . . . . ? C74 C73 C76 C78 122.4(3) . . . . ? C72 C73 C76 C78 -60.2(4) . . . . ? C74 C73 C76 C77 -118.5(3) . . . . ? C72 C73 C76 C77 58.9(4) . . . . ? C68 C69 C80 C88 -2.4(5) . . . . ? C70 C69 C80 C88 179.6(3) . . . . ? C68 C69 C80 C81 177.6(3) . . . . ? C70 C69 C80 C81 -0.4(4) . . . . ? C69 C80 C81 C86 117.7(3) . . . . ? C88 C80 C81 C86 -62.3(4) . . . . ? C69 C80 C81 C82 -64.0(4) . . . . ? C88 C80 C81 C82 116.0(3) . . . . ? C86 C81 C82 C83 1.1(4) . . . . ? C80 C81 C82 C83 -177.2(3) . . . . ? C81 C82 C83 C84 0.8(5) . . . . ? C82 C83 C84 C85 -2.6(5) . . . . ? C82 C83 C84 C87 176.6(3) . . . . ? C83 C84 C85 C86 2.6(5) . . . . ? C87 C84 C85 C86 -176.7(3) . . . . ? C82 C81 C86 C85 -1.2(4) . . . . ? C80 C81 C86 C85 177.1(3) . . . . ? C84 C85 C86 C81 -0.6(5) . . . . ? C85 C84 C87 O21 -173.3(3) . . . . ? C83 C84 C87 O21 7.4(5) . . . . ? C85 C84 C87 O20 3.3(5) . . . . ? C83 C84 C87 O20 -175.9(3) . . . . ? C69 C80 C88 C99 0.2(5) . . . . ? C81 C80 C88 C99 -179.9(3) . . . . ? C69 C80 C88 C89 -179.6(3) . . . . ? C81 C80 C88 C89 0.4(4) . . . . ? C99 C88 C89 C94 114.1(3) . . . . ? C80 C88 C89 C94 -66.2(4) . . . . ? C99 C88 C89 C90 -71.0(4) . . . . ? C80 C88 C89 C90 108.7(3) . . . . ? C94 C89 C90 C91 3.7(4) . . . . ? C88 C89 C90 C91 -171.3(3) . . . . ? C89 C90 C91 C92 -0.2(4) . . . . ? C90 C91 C92 C93 -3.4(4) . . . . ? C90 C91 C92 C95 174.2(3) . . . . ? C91 C92 C93 C94 3.3(4) . . . . ? C95 C92 C93 C94 -174.2(3) . . . . ? C90 C89 C94 C93 -3.8(4) . . . . ? C88 C89 C94 C93 171.2(3) . . . . ? C92 C93 C94 C89 0.2(4) . . . . ? C91 C92 C95 C96 -178.3(3) . . . . ? C93 C92 C95 C96 -0.9(4) . . . . ? C91 C92 C95 C98A 129.7(4) . . . . ? C93 C92 C95 C98A -52.9(5) . . . . ? C91 C92 C95 C98 60.7(4) . . . . ? C93 C92 C95 C98 -121.8(4) . . . . ? C91 C92 C95 C97 -57.2(4) . . . . ? C93 C92 C95 C97 120.3(4) . . . . ? C91 C92 C95 C97A 6.4(5) . . . . ? C93 C92 C95 C97A -176.2(4) . . . . ? C91 C92 C95 C96A -113.1(5) . . . . ? C93 C92 C95 C96A 64.4(5) . . . . ? C80 C88 C99 C106 1.9(5) . . . . ? C89 C88 C99 C106 -178.4(3) . . . . ? C80 C88 C99 C100 -177.0(3) . . . . ? C89 C88 C99 C100 2.7(5) . . . . ? C88 C99 C100 C105 -72.5(4) . . . . ? C106 C99 C100 C105 108.6(3) . . . . ? C88 C99 C100 C101 109.9(3) . . . . ? C106 C99 C100 C101 -69.0(4) . . . . ? C105 C100 C101 C102 0.0(5) . . . . ? C99 C100 C101 C102 177.7(3) . . . . ? C100 C101 C102 C103 -2.7(5) . . . . ? C101 C102 C103 C104 2.8(5) . . . . ? C101 C102 C103 C60 -175.2(3) . . . 2_443 ? C102 C103 C104 C105 -0.4(5) . . . . ? C60 C103 C104 C105 177.6(3) 2_443 . . . ? C101 C100 C105 C104 2.5(4) . . . . ? C99 C100 C105 C104 -175.2(3) . . . . ? C103 C104 C105 C100 -2.3(5) . . . . ? C88 C99 C106 C68 -1.6(5) . . . . ? C100 C99 C106 C68 177.3(3) . . . . ? C88 C99 C106 C107 -179.9(3) . . . . ? C100 C99 C106 C107 -1.0(4) . . . . ? C69 C68 C106 C99 -0.7(5) . . . . ? C65 C68 C106 C99 178.8(3) . . . . ? C69 C68 C106 C107 177.5(3) . . . . ? C65 C68 C106 C107 -3.0(4) . . . . ? C99 C106 C107 C108 117.1(3) . . . . ? C68 C106 C107 C108 -61.1(4) . . . . ? C99 C106 C107 C112 -58.9(4) . . . . ? C68 C106 C107 C112 122.9(3) . . . . ? C112 C107 C108 C109 3.4(4) . . . . ? C106 C107 C108 C109 -172.8(3) . . . . ? C107 C108 C109 C110 -1.0(5) . . . . ? C108 C109 C110 C111 -2.1(4) . . . . ? C108 C109 C110 C113 175.9(3) . . . . ? C109 C110 C111 C112 2.8(4) . . . . ? C113 C110 C111 C112 -175.2(3) . . . . ? C110 C111 C112 C107 -0.5(4) . . . . ? C108 C107 C112 C111 -2.6(4) . . . . ? C106 C107 C112 C111 173.5(3) . . . . ? C109 C110 C113 C116 1.9(4) . . . . ? C111 C110 C113 C116 179.8(3) . . . . ? C109 C110 C113 C115 122.6(3) . . . . ? C111 C110 C113 C115 -59.5(4) . . . . ? C109 C110 C113 C114 -118.0(3) . . . . ? C111 C110 C113 C114 59.9(4) . . . . ? Cd2 O10 C117 N1 -171.0(2) . . . . ? C119 N1 C117 O10 -1.1(5) . . . . ? C118 N1 C117 O10 -178.3(3) . . . . ? Cd3 O14 C120 N2 -80.6(4) . . . . ? C121 N2 C120 O14 178.3(3) . . . . ? C122 N2 C120 O14 0.4(6) . . . . ? C124 N3 C125 O23 0.4(12) . . . . ? C123 N3 C125 O23 174.2(7) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O3 H3A O22 0.84 1.90 2.693(4) 156.3 . O3 H3B O20 0.84 1.80 2.635(4) 173.2 1_565 O4 H4B O9 0.84 1.86 2.704(3) 179.3 . O4 H4A O24 0.84 2.07 2.910(4) 179.3 . O8 H8A O25 0.84 1.96 2.433(7) 114.8 . O8 H8A O20 0.84 2.49 3.325(5) 172.1 1_565 O8 H8B O19 0.84 2.29 3.080(5) 157.5 . O8 H8B O11 0.84 2.55 3.067(5) 120.8 . O17 H17 O6 0.84 1.80 2.599(3) 159.5 4 O22 H22A O23 0.84 1.69 2.527(7) 179.5 . O22 H22A O23A 0.84 2.44 3.237(11) 159.1 . O22 H22B O18 0.84 1.97 2.807(4) 179.4 3 O24 H24 O1 0.84 2.25 2.895(4) 133.3 . O13 H13F O18 0.78(7) 1.88(7) 2.654(3) 169(7) 2_544 O13 H13G O2 0.88(7) 1.87(7) 2.735(4) 165(6) 4 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 1.908 _refine_diff_density_min -0.908 _refine_diff_density_rms 0.103 _database_code_depnum_ccdc_archive 'CCDC 935830' ####################################################################### # # 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_asun _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C64 H73 Cd N O10' _chemical_formula_weight 1128.63 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cd Cd -0.8075 1.2024 '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 14.063(3) _cell_length_b 28.085(6) _cell_length_c 15.736(3) _cell_angle_alpha 90.00 _cell_angle_beta 109.45(3) _cell_angle_gamma 90.00 _cell_volume 5860(2) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 10956 _cell_measurement_theta_min 1.3724 _cell_measurement_theta_max 27.4835 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.279 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2368 _exptl_absorpt_coefficient_mu 0.430 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.5972 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28030 _diffrn_reflns_av_R_equivalents 0.0389 _diffrn_reflns_av_sigmaI/netI 0.0542 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 27.48 _reflns_number_total 13313 _reflns_number_gt 11701 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; Mercury: visualization and analysis of crystal structures, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006. ; _computing_publication_material 'SHELX-97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0522P)^2^+5.9600P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 13313 _refine_ls_number_parameters 674 _refine_ls_number_restraints 158 _refine_ls_R_factor_all 0.0616 _refine_ls_R_factor_gt 0.0531 _refine_ls_wR_factor_ref 0.1373 _refine_ls_wR_factor_gt 0.1304 _refine_ls_goodness_of_fit_ref 1.106 _refine_ls_restrained_S_all 1.117 _refine_ls_shift/su_max 0.007 _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 Cd1 Cd 0.403032(15) 0.810460(8) 0.456913(13) 0.02567(8) Uani 1 1 d . . . O1 O 0.53182(18) 0.78358(9) 0.41115(19) 0.0438(6) Uani 1 1 d D . . O2 O 0.34097(18) 0.73606(8) 0.45587(15) 0.0357(5) Uani 1 1 d . . . O3 O 0.42234(19) 0.70613(8) 0.36806(16) 0.0395(5) Uani 1 1 d . . . O4 O 0.30804(16) 0.83578(9) 0.31322(14) 0.0356(5) Uani 1 1 d . . . O5 O 0.24510(16) 0.84753(9) 0.42195(14) 0.0343(5) Uani 1 1 d . . . O6 O 0.46055(17) 0.81915(8) 0.61200(15) 0.0356(5) Uani 1 1 d . . . O7 O 0.51506(18) 0.87178(9) 0.53459(14) 0.0394(5) Uani 1 1 d . . . C1 C -0.2747(2) 0.99185(10) -0.03477(18) 0.0238(6) Uani 1 1 d . . . C2 C -0.2179(2) 1.01302(10) 0.04720(18) 0.0222(5) Uani 1 1 d . . . C3 C -0.1369(2) 0.98819(11) 0.10844(18) 0.0237(6) Uani 1 1 d . . . C4 C -0.1101(2) 0.94264(10) 0.08573(18) 0.0234(5) Uani 1 1 d . . . C5 C -0.1656(2) 0.92227(10) 0.00195(19) 0.0247(6) Uani 1 1 d . . . C6 C -0.2488(2) 0.94653(10) -0.05737(18) 0.0232(5) Uani 1 1 d . . . C7 C -0.3627(2) 1.01920(10) -0.09504(18) 0.0237(6) Uani 1 1 d . . . C8 C -0.4589(2) 1.00973(12) -0.0935(2) 0.0350(7) Uani 1 1 d . . . H8 H -0.4708 0.9815 -0.0654 0.042 Uiso 1 1 calc R . . C9 C -0.5379(2) 1.04097(13) -0.1326(2) 0.0390(8) Uani 1 1 d . . . H9 H -0.6030 1.0337 -0.1304 0.047 Uiso 1 1 calc R . . C10 C -0.5241(2) 1.08241(12) -0.1746(2) 0.0359(7) Uani 1 1 d . A . C11 C -0.4294(3) 1.08938(13) -0.1829(2) 0.0404(8) Uani 1 1 d . . . H11 H -0.4189 1.1158 -0.2164 0.048 Uiso 1 1 calc R . . C12 C -0.3503(2) 1.05844(12) -0.1429(2) 0.0333(7) Uani 1 1 d . . . H12 H -0.2862 1.0644 -0.1486 0.040 Uiso 1 1 calc R . . C13 C -0.6086(3) 1.11915(13) -0.2087(3) 0.0492(10) Uani 1 1 d D . . C14 C -0.6666(8) 1.1094(4) -0.3070(5) 0.118(4) Uani 0.690(8) 1 d PDU A 1 H14B H -0.6193 1.1058 -0.3402 0.177 Uiso 0.690(8) 1 calc PR A 1 H14C H -0.7123 1.1360 -0.3322 0.177 Uiso 0.690(8) 1 calc PR A 1 H14A H -0.7059 1.0801 -0.3121 0.177 Uiso 0.690(8) 1 calc PR A 1 C15 C -0.6759(6) 1.1207(3) -0.1490(6) 0.093(3) Uani 0.690(8) 1 d PDU A 1 H15A H -0.7148 1.0912 -0.1565 0.139 Uiso 0.690(8) 1 calc PR A 1 H15C H -0.7222 1.1479 -0.1667 0.139 Uiso 0.690(8) 1 calc PR A 1 H15B H -0.6335 1.1242 -0.0857 0.139 Uiso 0.690(8) 1 calc PR A 1 C16 C -0.5673(5) 1.16998(19) -0.2041(6) 0.063(2) Uani 0.690(8) 1 d PDU A 1 H16B H -0.5199 1.1761 -0.1435 0.095 Uiso 0.690(8) 1 calc PR A 1 H16C H -0.6231 1.1928 -0.2176 0.095 Uiso 0.690(8) 1 calc PR A 1 H16A H -0.5324 1.1736 -0.2483 0.095 Uiso 0.690(8) 1 calc PR A 1 C14' C -0.6079(16) 1.1358(9) -0.3015(9) 0.098(6) Uani 0.310(8) 1 d PDU A 2 H14E H -0.5535 1.1590 -0.2937 0.148 Uiso 0.310(8) 1 calc PR A 2 H14F H -0.6728 1.1506 -0.3346 0.148 Uiso 0.310(8) 1 calc PR A 2 H14D H -0.5969 1.1083 -0.3356 0.148 Uiso 0.310(8) 1 calc PR A 2 C15' C -0.7100(8) 1.0932(6) -0.2445(12) 0.074(4) Uiso 0.310(8) 1 d PDU A 2 H15D H -0.7041 1.0663 -0.2822 0.111 Uiso 0.310(8) 1 calc PR A 2 H15F H -0.7618 1.1153 -0.2805 0.111 Uiso 0.310(8) 1 calc PR A 2 H15E H -0.7289 1.0814 -0.1938 0.111 Uiso 0.310(8) 1 calc PR A 2 C16' C -0.5811(18) 1.1610(6) -0.1438(15) 0.116(7) Uani 0.310(8) 1 d PDU A 2 H16F H -0.6426 1.1750 -0.1383 0.174 Uiso 0.310(8) 1 calc PR A 2 H16E H -0.5453 1.1851 -0.1667 0.174 Uiso 0.310(8) 1 calc PR A 2 H16D H -0.5375 1.1500 -0.0845 0.174 Uiso 0.310(8) 1 calc PR A 2 C17 C -0.2466(2) 1.06245(10) 0.06727(18) 0.0234(5) Uani 1 1 d . . . C18 C -0.3307(2) 1.06919(11) 0.0926(2) 0.0346(7) Uani 1 1 d . . . H18 H -0.3653 1.0422 0.1042 0.042 Uiso 1 1 calc R . . C19 C -0.3660(3) 1.11441(11) 0.1014(2) 0.0365(7) Uani 1 1 d . . . H19 H -0.4225 1.1180 0.1211 0.044 Uiso 1 1 calc R . . C20 C -0.3195(2) 1.15439(10) 0.08176(19) 0.0268(6) Uani 1 1 d . . . C21 C -0.2329(3) 1.14775(11) 0.0588(2) 0.0336(7) Uani 1 1 d . . . H21 H -0.1989 1.1747 0.0463 0.040 Uiso 1 1 calc R . . C22 C -0.1953(2) 1.10248(11) 0.0540(2) 0.0324(7) Uani 1 1 d . . . H22 H -0.1341 1.0989 0.0414 0.039 Uiso 1 1 calc R . . C23 C -0.0782(2) 1.01211(10) 0.19483(18) 0.0247(6) Uani 1 1 d . . . C24 C -0.1237(2) 1.02473(12) 0.2570(2) 0.0304(6) Uani 1 1 d . . . H24 H -0.1928 1.0174 0.2454 0.036 Uiso 1 1 calc R . . C25 C -0.0696(2) 1.04809(13) 0.3363(2) 0.0356(7) Uani 1 1 d . . . H25 H -0.1028 1.0564 0.3779 0.043 Uiso 1 1 calc R . . C26 C 0.0310(2) 1.05955(12) 0.3565(2) 0.0335(7) Uani 1 1 d . B . C27 C 0.0767(2) 1.04597(12) 0.2935(2) 0.0325(7) Uani 1 1 d . . . H27 H 0.1459 1.0531 0.3050 0.039 Uiso 1 1 calc R . . C28 C 0.0231(2) 1.02242(11) 0.21483(19) 0.0279(6) Uani 1 1 d . . . H28 H 0.0564 1.0132 0.1739 0.033 Uiso 1 1 calc R . . C29 C 0.0905(3) 1.08663(15) 0.4421(2) 0.0517(10) Uani 1 1 d D . . C30 C 0.0340(6) 1.0896(3) 0.5098(5) 0.053(2) Uani 0.554(9) 1 d PDU B 1 H30B H -0.0278 1.1083 0.4838 0.079 Uiso 0.554(9) 1 calc PR B 1 H30C H 0.0769 1.1050 0.5652 0.079 Uiso 0.554(9) 1 calc PR B 1 H30A H 0.0166 1.0575 0.5239 0.079 Uiso 0.554(9) 1 calc PR B 1 C31 C 0.1172(10) 1.1356(3) 0.4164(7) 0.090(3) Uani 0.554(9) 1 d PDU B 1 H31A H 0.1430 1.1327 0.3659 0.136 Uiso 0.554(9) 1 calc PR B 1 H31C H 0.1689 1.1500 0.4681 0.136 Uiso 0.554(9) 1 calc PR B 1 H31B H 0.0568 1.1557 0.3985 0.136 Uiso 0.554(9) 1 calc PR B 1 C32 C 0.1845(7) 1.0570(5) 0.4905(6) 0.099(4) Uani 0.554(9) 1 d PDU B 1 H32A H 0.1646 1.0241 0.4966 0.149 Uiso 0.554(9) 1 calc PR B 1 H32C H 0.2187 1.0704 0.5504 0.149 Uiso 0.554(9) 1 calc PR B 1 H32B H 0.2305 1.0575 0.4553 0.149 Uiso 0.554(9) 1 calc PR B 1 C30' C 0.0818(12) 1.0619(6) 0.5248(6) 0.090(5) Uani 0.446(9) 1 d PDU B 2 H30D H 0.1025 1.0286 0.5252 0.135 Uiso 0.446(9) 1 calc PR B 2 H30E H 0.0117 1.0633 0.5236 0.135 Uiso 0.446(9) 1 calc PR B 2 H30F H 0.1254 1.0779 0.5792 0.135 Uiso 0.446(9) 1 calc PR B 2 C31' C 0.0480(13) 1.1374(3) 0.4253(11) 0.108(5) Uani 0.446(9) 1 d PDU B 2 H31D H 0.0384 1.1466 0.3629 0.162 Uiso 0.446(9) 1 calc PR B 2 H31F H 0.0954 1.1595 0.4666 0.162 Uiso 0.446(9) 1 calc PR B 2 H31E H -0.0169 1.1386 0.4357 0.162 Uiso 0.446(9) 1 calc PR B 2 C32' C 0.2016(5) 1.0941(5) 0.4524(8) 0.065(3) Uani 0.446(9) 1 d PDU B 2 H32D H 0.2341 1.0631 0.4539 0.097 Uiso 0.446(9) 1 calc PR B 2 H32F H 0.2354 1.1112 0.5086 0.097 Uiso 0.446(9) 1 calc PR B 2 H32E H 0.2064 1.1126 0.4012 0.097 Uiso 0.446(9) 1 calc PR B 2 C33 C -0.0228(2) 0.91680(10) 0.15058(18) 0.0234(5) Uani 1 1 d . . . C34 C -0.0169(2) 0.90920(11) 0.23961(19) 0.0265(6) Uani 1 1 d . . . H34 H -0.0716 0.9185 0.2586 0.032 Uiso 1 1 calc R . . C35 C 0.0673(2) 0.88826(11) 0.30104(19) 0.0264(6) Uani 1 1 d . . . H35 H 0.0708 0.8844 0.3620 0.032 Uiso 1 1 calc R . . C36 C 0.1466(2) 0.87293(10) 0.27394(19) 0.0248(6) Uani 1 1 d . . . C37 C 0.1408(2) 0.87919(11) 0.1846(2) 0.0269(6) Uani 1 1 d . . . H37 H 0.1940 0.8682 0.1650 0.032 Uiso 1 1 calc R . . C38 C 0.0578(2) 0.90133(11) 0.12428(19) 0.0259(6) Uani 1 1 d . . . H38 H 0.0554 0.9061 0.0639 0.031 Uiso 1 1 calc R . . C39 C 0.2391(2) 0.85055(10) 0.3403(2) 0.0261(6) Uani 1 1 d . . . C40 C 0.3639(2) 0.70259(11) 0.4139(2) 0.0291(6) Uani 1 1 d . . . C41 C 0.6360(3) 0.7833(2) 0.4625(3) 0.0650(12) Uani 1 1 d D . . H41B H 0.6587 0.8165 0.4783 0.078 Uiso 1 1 calc R . . H41A H 0.6741 0.7703 0.4249 0.078 Uiso 1 1 calc R . . C42 C 0.6603(4) 0.7552(3) 0.5456(4) 0.0925(19) Uani 1 1 d . . . H42A H 0.6401 0.7220 0.5305 0.139 Uiso 1 1 calc R . . H42B H 0.6239 0.7682 0.5838 0.139 Uiso 1 1 calc R . . H42C H 0.7330 0.7567 0.5779 0.139 Uiso 1 1 calc R . . C43 C 0.5135(2) 0.85534(12) 0.6083(2) 0.0305(6) Uani 1 1 d . . . C44 C 0.6272(2) 0.92056(11) 0.6929(2) 0.0298(6) Uani 1 1 d . . . H44 H 0.6251 0.9338 0.6368 0.036 Uiso 1 1 calc R . . C45 C 0.5746(2) 0.87905(11) 0.69514(19) 0.0282(6) Uani 1 1 d . . . C46 C 0.5788(2) 0.85970(12) 0.7780(2) 0.0309(6) Uani 1 1 d . . . H46 H 0.5427 0.8314 0.7801 0.037 Uiso 1 1 calc R . . C47 C 0.6357(2) 0.88195(11) 0.8575(2) 0.0293(6) Uani 1 1 d . . . H47 H 0.6383 0.8685 0.9136 0.035 Uiso 1 1 calc R . . C48 C -0.1333(2) 0.87673(11) -0.02964(19) 0.0259(6) Uani 1 1 d . . . C49 C -0.1338(2) 0.83264(11) 0.0110(2) 0.0300(6) Uani 1 1 d . . . H49 H -0.1544 0.8306 0.0626 0.036 Uiso 1 1 calc R . . C50 C -0.1045(2) 0.79176(12) -0.0232(2) 0.0340(7) Uani 1 1 d . . . H50 H -0.1067 0.7620 0.0049 0.041 Uiso 1 1 calc R . . C51 C -0.0717(2) 0.79330(11) -0.0983(2) 0.0315(7) Uani 1 1 d . . . C52 C -0.0710(2) 0.83736(12) -0.1372(2) 0.0330(7) Uani 1 1 d . . . H52 H -0.0493 0.8397 -0.1882 0.040 Uiso 1 1 calc R . . C53 C -0.1010(2) 0.87810(11) -0.1040(2) 0.0277(6) Uani 1 1 d . . . H53 H -0.0994 0.9077 -0.1325 0.033 Uiso 1 1 calc R . . C54 C -0.0394(3) 0.74722(12) -0.1331(3) 0.0388(8) Uani 1 1 d . . . C55 C -0.1280(3) 0.71253(14) -0.1625(3) 0.0497(10) Uani 1 1 d . . . H55A H -0.1062 0.6827 -0.1826 0.075 Uiso 1 1 calc R . . H55C H -0.1829 0.7265 -0.2122 0.075 Uiso 1 1 calc R . . H55B H -0.1516 0.7061 -0.1117 0.075 Uiso 1 1 calc R . . C56 C 0.0491(3) 0.72452(15) -0.0576(3) 0.0563(11) Uani 1 1 d . . . H56B H 0.0266 0.7156 -0.0072 0.084 Uiso 1 1 calc R . . H56C H 0.1045 0.7475 -0.0369 0.084 Uiso 1 1 calc R . . H56A H 0.0724 0.6961 -0.0809 0.084 Uiso 1 1 calc R . . C57 C -0.0018(4) 0.75603(15) -0.2128(3) 0.0626(12) Uani 1 1 d . . . H57A H 0.0160 0.7256 -0.2339 0.094 Uiso 1 1 calc R . . H57C H 0.0577 0.7767 -0.1935 0.094 Uiso 1 1 calc R . . H57B H -0.0551 0.7715 -0.2618 0.094 Uiso 1 1 calc R . . C58 C -0.3113(2) 0.92342(10) -0.14370(19) 0.0250(6) Uani 1 1 d . . . C59 C -0.3170(2) 0.94286(11) -0.2269(2) 0.0287(6) Uani 1 1 d . . . H59 H -0.2823 0.9716 -0.2289 0.034 Uiso 1 1 calc R . . H1 H 0.5134(18) 0.7549(5) 0.398(2) 0.043 Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cd1 0.02589(12) 0.02392(12) 0.02371(11) -0.00092(8) 0.00358(8) -0.00040(8) O1 0.0316(12) 0.0406(14) 0.0623(16) -0.0089(13) 0.0196(11) -0.0056(11) O2 0.0473(14) 0.0228(11) 0.0393(12) -0.0007(9) 0.0175(10) -0.0026(10) O3 0.0491(14) 0.0309(12) 0.0450(14) -0.0049(10) 0.0245(11) -0.0111(11) O4 0.0283(11) 0.0464(14) 0.0314(11) 0.0051(10) 0.0088(9) 0.0125(10) O5 0.0308(11) 0.0403(13) 0.0289(11) 0.0027(9) 0.0061(9) 0.0072(10) O6 0.0347(12) 0.0367(13) 0.0301(11) -0.0068(9) 0.0038(9) -0.0102(10) O7 0.0465(14) 0.0403(14) 0.0251(11) -0.0065(10) 0.0037(9) -0.0101(11) C1 0.0210(13) 0.0244(14) 0.0246(13) -0.0002(11) 0.0058(10) -0.0022(11) C2 0.0199(12) 0.0197(13) 0.0269(13) -0.0016(11) 0.0076(10) -0.0001(10) C3 0.0201(13) 0.0263(14) 0.0238(13) -0.0013(11) 0.0062(10) -0.0003(11) C4 0.0213(13) 0.0260(14) 0.0228(13) 0.0021(11) 0.0073(10) 0.0009(11) C5 0.0270(14) 0.0204(14) 0.0272(14) -0.0006(11) 0.0098(11) 0.0008(11) C6 0.0218(13) 0.0237(14) 0.0233(13) -0.0010(11) 0.0065(10) -0.0016(11) C7 0.0220(13) 0.0228(14) 0.0235(13) -0.0011(11) 0.0038(10) 0.0009(11) C8 0.0252(15) 0.0316(17) 0.0479(19) 0.0125(14) 0.0116(13) -0.0015(13) C9 0.0231(15) 0.0364(18) 0.052(2) 0.0153(16) 0.0055(13) 0.0020(13) C10 0.0278(16) 0.0311(17) 0.0416(18) 0.0120(14) 0.0020(13) 0.0037(13) C11 0.0371(18) 0.0358(18) 0.0455(19) 0.0188(15) 0.0100(14) -0.0018(15) C12 0.0291(15) 0.0324(17) 0.0391(17) 0.0074(13) 0.0123(13) -0.0011(13) C13 0.0327(18) 0.041(2) 0.066(3) 0.0165(19) 0.0063(16) 0.0099(16) C14 0.105(7) 0.087(6) 0.095(6) -0.029(5) -0.058(5) 0.056(5) C15 0.074(5) 0.085(6) 0.144(7) 0.057(5) 0.070(5) 0.048(4) C16 0.067(4) 0.042(3) 0.083(5) 0.018(3) 0.028(4) 0.021(3) C14' 0.064(10) 0.098(12) 0.114(11) 0.040(10) 0.004(9) 0.009(9) C16' 0.116(12) 0.079(10) 0.127(13) -0.006(10) 0.006(10) 0.053(10) C17 0.0208(13) 0.0243(14) 0.0233(13) -0.0007(11) 0.0047(10) -0.0005(11) C18 0.0344(17) 0.0217(15) 0.054(2) 0.0049(14) 0.0229(15) 0.0012(13) C19 0.0346(17) 0.0244(16) 0.058(2) 0.0006(14) 0.0248(15) 0.0039(13) C20 0.0312(15) 0.0214(14) 0.0263(14) -0.0003(11) 0.0075(11) 0.0008(12) C21 0.0429(18) 0.0227(15) 0.0423(17) -0.0005(13) 0.0235(14) -0.0053(13) C22 0.0345(16) 0.0277(16) 0.0424(17) -0.0037(13) 0.0229(14) -0.0022(13) C23 0.0244(13) 0.0232(14) 0.0236(13) -0.0035(11) 0.0043(10) 0.0012(11) C24 0.0229(14) 0.0349(17) 0.0311(15) -0.0042(13) 0.0061(11) 0.0030(12) C25 0.0363(17) 0.0431(19) 0.0276(15) -0.0075(14) 0.0110(13) 0.0075(15) C26 0.0342(16) 0.0336(17) 0.0270(15) -0.0075(13) 0.0026(12) 0.0034(13) C27 0.0280(15) 0.0345(17) 0.0313(15) -0.0043(13) 0.0047(12) -0.0024(13) C28 0.0287(15) 0.0287(15) 0.0266(14) -0.0022(12) 0.0097(11) -0.0023(12) C29 0.044(2) 0.068(3) 0.0357(19) -0.0253(19) 0.0044(15) -0.0039(19) C30 0.072(5) 0.059(5) 0.024(3) -0.016(3) 0.012(3) -0.012(4) C31 0.103(7) 0.093(7) 0.088(6) -0.057(5) 0.050(6) -0.058(6) C32 0.063(6) 0.147(10) 0.057(5) -0.040(6) -0.020(4) 0.027(6) C30' 0.087(9) 0.125(11) 0.045(6) -0.014(7) 0.005(6) -0.037(8) C31' 0.112(10) 0.080(8) 0.106(9) -0.058(7) 0.002(8) -0.011(8) C32' 0.047(5) 0.081(7) 0.057(6) -0.033(5) 0.004(4) -0.029(5) C33 0.0217(13) 0.0216(13) 0.0262(13) -0.0015(11) 0.0070(10) -0.0011(11) C34 0.0244(14) 0.0262(15) 0.0300(14) -0.0002(12) 0.0105(11) 0.0027(11) C35 0.0271(14) 0.0273(15) 0.0247(13) 0.0019(11) 0.0085(11) -0.0010(12) C36 0.0229(13) 0.0208(14) 0.0285(14) 0.0008(11) 0.0055(11) -0.0027(11) C37 0.0240(14) 0.0270(15) 0.0305(14) 0.0001(12) 0.0100(11) 0.0010(11) C38 0.0279(14) 0.0273(15) 0.0242(13) 0.0025(11) 0.0107(11) 0.0029(12) C39 0.0247(14) 0.0200(14) 0.0321(15) 0.0000(11) 0.0074(11) -0.0007(11) C40 0.0327(16) 0.0246(15) 0.0257(14) -0.0007(11) 0.0039(12) -0.0018(12) C41 0.033(2) 0.079(3) 0.082(3) 0.005(3) 0.019(2) -0.002(2) C42 0.072(4) 0.114(5) 0.090(4) 0.017(4) 0.025(3) 0.040(4) C43 0.0254(14) 0.0315(16) 0.0307(15) -0.0064(13) 0.0040(11) 0.0027(12) C44 0.0319(15) 0.0315(16) 0.0250(14) -0.0017(12) 0.0082(11) -0.0016(13) C45 0.0230(14) 0.0322(16) 0.0257(14) -0.0046(12) 0.0031(11) -0.0008(12) C46 0.0309(15) 0.0292(16) 0.0291(15) -0.0044(12) 0.0051(12) -0.0076(13) C47 0.0309(15) 0.0305(16) 0.0251(14) -0.0009(12) 0.0074(11) -0.0051(12) C48 0.0235(13) 0.0237(14) 0.0274(14) -0.0009(11) 0.0045(11) -0.0005(11) C49 0.0323(16) 0.0274(16) 0.0298(15) -0.0002(12) 0.0097(12) -0.0015(13) C50 0.0381(17) 0.0221(15) 0.0418(17) 0.0005(13) 0.0133(14) -0.0001(13) C51 0.0298(15) 0.0252(15) 0.0376(16) -0.0073(13) 0.0086(12) 0.0002(12) C52 0.0384(17) 0.0317(17) 0.0312(15) -0.0037(13) 0.0145(13) -0.0005(14) C53 0.0312(15) 0.0218(14) 0.0307(15) -0.0002(11) 0.0110(12) -0.0024(12) C54 0.0368(18) 0.0255(16) 0.056(2) -0.0112(15) 0.0180(15) 0.0013(14) C55 0.045(2) 0.036(2) 0.064(2) -0.0187(18) 0.0118(18) -0.0029(17) C56 0.038(2) 0.041(2) 0.080(3) -0.010(2) 0.0076(19) 0.0078(17) C57 0.086(3) 0.040(2) 0.080(3) -0.014(2) 0.052(3) 0.006(2) C58 0.0226(13) 0.0226(14) 0.0263(14) -0.0035(11) 0.0035(10) 0.0017(11) C59 0.0314(15) 0.0250(15) 0.0284(14) -0.0022(12) 0.0081(12) -0.0054(12) _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 Cd1 O2 2.263(2) . ? Cd1 O1 2.288(2) . ? Cd1 O6 2.314(2) . ? Cd1 O4 2.322(2) . ? Cd1 O5 2.346(2) . ? Cd1 O7 2.379(2) . ? Cd1 C39 2.670(3) . ? Cd1 C43 2.686(3) . ? O1 C41 1.419(5) . ? O1 H1 0.849(10) . ? O2 C40 1.251(4) . ? O3 C40 1.265(4) . ? O4 C39 1.253(4) . ? O5 C39 1.262(4) . ? O6 C43 1.272(4) . ? O7 C43 1.256(4) . ? C1 C6 1.402(4) . ? C1 C2 1.403(4) . ? C1 C7 1.497(4) . ? C2 C3 1.408(4) . ? C2 C17 1.508(4) . ? C3 C4 1.413(4) . ? C3 C23 1.494(4) . ? C4 C5 1.410(4) . ? C4 C33 1.497(4) . ? C5 C6 1.406(4) . ? C5 C48 1.496(4) . ? C6 C58 1.498(4) . ? C7 C12 1.378(4) . ? C7 C8 1.386(4) . ? C8 C9 1.388(4) . ? C8 H8 0.9500 . ? C9 C10 1.384(5) . ? C9 H9 0.9500 . ? C10 C11 1.394(5) . ? C10 C13 1.531(5) . ? C11 C12 1.386(5) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C14 1.513(5) . ? C13 C16' 1.522(6) . ? C13 C15' 1.531(6) . ? C13 C16 1.534(5) . ? C13 C14' 1.537(6) . ? C13 C15 1.540(5) . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14 H14A 0.9800 . ? C15 H15A 0.9800 . ? C15 H15C 0.9800 . ? C15 H15B 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C16 H16A 0.9800 . ? C14' H14E 0.9800 . ? C14' H14F 0.9800 . ? C14' H14D 0.9800 . ? C15' H15D 0.9800 . ? C15' H15F 0.9800 . ? C15' H15E 0.9800 . ? C16' H16F 0.9800 . ? C16' H16E 0.9800 . ? C16' H16D 0.9800 . ? C17 C18 1.382(4) . ? C17 C22 1.389(4) . ? C18 C19 1.387(4) . ? C18 H18 0.9500 . ? C19 C20 1.385(4) . ? C19 H19 0.9500 . ? C20 C21 1.392(4) . ? C20 C40 1.502(4) 2 ? C21 C22 1.389(4) . ? C21 H21 0.9500 . ? C22 H22 0.9500 . ? C23 C24 1.380(4) . ? C23 C28 1.383(4) . ? C24 C25 1.392(4) . ? C24 H24 0.9500 . ? C25 C26 1.380(5) . ? C25 H25 0.9500 . ? C26 C27 1.402(4) . ? C26 C29 1.531(4) . ? C27 C28 1.385(4) . ? C27 H27 0.9500 . ? C28 H28 0.9500 . ? C29 C31 1.515(6) . ? C29 C30' 1.516(6) . ? C29 C32' 1.530(6) . ? C29 C30 1.530(5) . ? C29 C32 1.533(6) . ? C29 C31' 1.535(6) . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C30 H30A 0.9800 . ? C31 H31A 0.9800 . ? C31 H31C 0.9800 . ? C31 H31B 0.9800 . ? C32 H32A 0.9800 . ? C32 H32C 0.9800 . ? C32 H32B 0.9800 . ? C30' H30D 0.9800 . ? C30' H30E 0.9800 . ? C30' H30F 0.9800 . ? C31' H31D 0.9800 . ? C31' H31F 0.9800 . ? C31' H31E 0.9800 . ? C32' H32D 0.9800 . ? C32' H32F 0.9800 . ? C32' H32E 0.9800 . ? C33 C34 1.392(4) . ? C33 C38 1.399(4) . ? C34 C35 1.386(4) . ? C34 H34 0.9500 . ? C35 C36 1.388(4) . ? C35 H35 0.9500 . ? C36 C37 1.393(4) . ? C36 C39 1.508(4) . ? C37 C38 1.383(4) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C40 C20 1.502(4) 2_545 ? C41 C42 1.467(7) . ? C41 H41B 0.9900 . ? C41 H41A 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 C45 1.506(4) . ? C44 C45 1.387(4) . ? C44 C59 1.393(4) 1_656 ? C44 H44 0.9500 . ? C45 C46 1.396(4) . ? C46 C47 1.388(4) . ? C46 H46 0.9500 . ? C47 C58 1.386(4) 1_656 ? C47 H47 0.9500 . ? C48 C53 1.390(4) . ? C48 C49 1.394(4) . ? C49 C50 1.387(4) . ? C49 H49 0.9500 . ? C50 C51 1.405(5) . ? C50 H50 0.9500 . ? C51 C52 1.382(5) . ? C51 C54 1.531(4) . ? C52 C53 1.381(4) . ? C52 H52 0.9500 . ? C53 H53 0.9500 . ? C54 C55 1.526(5) . ? C54 C57 1.535(5) . ? C54 C56 1.543(5) . ? C55 H55A 0.9800 . ? C55 H55C 0.9800 . ? C55 H55B 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C56 H56A 0.9800 . ? C57 H57A 0.9800 . ? C57 H57C 0.9800 . ? C57 H57B 0.9800 . ? C58 C47 1.386(4) 1_454 ? C58 C59 1.396(4) . ? C59 C44 1.393(4) 1_454 ? C59 H59 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Cd1 O1 92.11(9) . . ? O2 Cd1 O6 95.94(8) . . ? O1 Cd1 O6 109.35(10) . . ? O2 Cd1 O4 100.39(9) . . ? O1 Cd1 O4 93.07(9) . . ? O6 Cd1 O4 151.69(9) . . ? O2 Cd1 O5 94.32(9) . . ? O1 Cd1 O5 149.21(9) . . ? O6 Cd1 O5 99.88(9) . . ? O4 Cd1 O5 56.16(8) . . ? O2 Cd1 O7 149.34(8) . . ? O1 Cd1 O7 86.70(9) . . ? O6 Cd1 O7 56.13(8) . . ? O4 Cd1 O7 110.27(9) . . ? O5 Cd1 O7 102.27(9) . . ? O2 Cd1 C39 98.15(9) . . ? O1 Cd1 C39 121.03(10) . . ? O6 Cd1 C39 126.77(9) . . ? O4 Cd1 C39 27.97(8) . . ? O5 Cd1 C39 28.19(8) . . ? O7 Cd1 C39 108.68(9) . . ? O2 Cd1 C43 123.20(9) . . ? O1 Cd1 C43 98.60(9) . . ? O6 Cd1 C43 28.25(9) . . ? O4 Cd1 C43 134.05(10) . . ? O5 Cd1 C43 102.84(9) . . ? O7 Cd1 C43 27.88(9) . . ? C39 Cd1 C43 121.56(9) . . ? C41 O1 Cd1 126.8(3) . . ? C41 O1 H1 107.8(17) . . ? Cd1 O1 H1 100(2) . . ? C40 O2 Cd1 122.1(2) . . ? C39 O4 Cd1 91.68(18) . . ? C39 O5 Cd1 90.33(17) . . ? C43 O6 Cd1 92.32(18) . . ? C43 O7 Cd1 89.77(19) . . ? C6 C1 C2 120.1(3) . . ? C6 C1 C7 122.4(2) . . ? C2 C1 C7 117.6(3) . . ? C1 C2 C3 120.2(3) . . ? C1 C2 C17 118.2(2) . . ? C3 C2 C17 121.6(2) . . ? C2 C3 C4 119.9(3) . . ? C2 C3 C23 118.4(3) . . ? C4 C3 C23 121.6(2) . . ? C5 C4 C3 119.5(3) . . ? C5 C4 C33 120.9(3) . . ? C3 C4 C33 119.6(2) . . ? C6 C5 C4 120.2(3) . . ? C6 C5 C48 118.1(2) . . ? C4 C5 C48 121.5(3) . . ? C1 C6 C5 120.0(3) . . ? C1 C6 C58 120.0(2) . . ? C5 C6 C58 120.0(3) . . ? C12 C7 C8 117.7(3) . . ? C12 C7 C1 121.9(3) . . ? C8 C7 C1 119.7(3) . . ? C7 C8 C9 120.8(3) . . ? C7 C8 H8 119.6 . . ? C9 C8 H8 119.6 . . ? C10 C9 C8 121.6(3) . . ? C10 C9 H9 119.2 . . ? C8 C9 H9 119.2 . . ? C9 C10 C11 116.9(3) . . ? C9 C10 C13 121.2(3) . . ? C11 C10 C13 121.8(3) . . ? C12 C11 C10 121.1(3) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C7 C12 C11 121.4(3) . . ? C7 C12 H12 119.3 . . ? C11 C12 H12 119.3 . . ? C14 C13 C16' 139.1(10) . . ? C14 C13 C10 109.1(4) . . ? C16' C13 C10 106.9(8) . . ? C14 C13 C15' 54.5(8) . . ? C16' C13 C15' 127.8(13) . . ? C10 C13 C15' 109.1(8) . . ? C14 C13 C16 106.5(6) . . ? C16' C13 C16 40.6(11) . . ? C10 C13 C16 111.9(4) . . ? C15' C13 C16 138.8(8) . . ? C14 C13 C14' 41.9(9) . . ? C16' C13 C14' 108.8(15) . . ? C10 C13 C14' 106.7(8) . . ? C15' C13 C14' 95.5(11) . . ? C16 C13 C14' 68.9(10) . . ? C14 C13 C15 113.4(7) . . ? C16' C13 C15 68.8(12) . . ? C10 C13 C15 111.6(4) . . ? C15' C13 C15 63.4(8) . . ? C16 C13 C15 104.1(5) . . ? C14' C13 C15 140.5(9) . . ? C13 C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? C13 C14 H14A 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15C 109.5 . . ? C13 C15 H15B 109.5 . . ? C13 C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C14' H14E 109.5 . . ? C13 C14' H14F 109.5 . . ? H14E C14' H14F 109.5 . . ? C13 C14' H14D 109.5 . . ? H14E C14' H14D 109.5 . . ? H14F C14' H14D 109.5 . . ? C13 C15' H15D 109.5 . . ? C13 C15' H15F 109.5 . . ? H15D C15' H15F 109.5 . . ? C13 C15' H15E 109.5 . . ? H15D C15' H15E 109.5 . . ? H15F C15' H15E 109.5 . . ? C13 C16' H16F 109.5 . . ? C13 C16' H16E 109.5 . . ? H16F C16' H16E 109.5 . . ? C13 C16' H16D 109.5 . . ? H16F C16' H16D 109.5 . . ? H16E C16' H16D 109.5 . . ? C18 C17 C22 118.0(3) . . ? C18 C17 C2 120.0(3) . . ? C22 C17 C2 121.7(3) . . ? C17 C18 C19 121.5(3) . . ? C17 C18 H18 119.2 . . ? C19 C18 H18 119.2 . . ? C20 C19 C18 120.6(3) . . ? C20 C19 H19 119.7 . . ? C18 C19 H19 119.7 . . ? C19 C20 C21 117.9(3) . . ? C19 C20 C40 119.0(3) . 2 ? C21 C20 C40 123.1(3) . 2 ? C22 C21 C20 121.2(3) . . ? C22 C21 H21 119.4 . . ? C20 C21 H21 119.4 . . ? C17 C22 C21 120.4(3) . . ? C17 C22 H22 119.8 . . ? C21 C22 H22 119.8 . . ? C24 C23 C28 118.0(3) . . ? C24 C23 C3 121.0(3) . . ? C28 C23 C3 121.0(3) . . ? C23 C24 C25 120.9(3) . . ? C23 C24 H24 119.6 . . ? C25 C24 H24 119.6 . . ? C26 C25 C24 121.9(3) . . ? C26 C25 H25 119.1 . . ? C24 C25 H25 119.1 . . ? C25 C26 C27 116.8(3) . . ? C25 C26 C29 122.4(3) . . ? C27 C26 C29 120.8(3) . . ? C28 C27 C26 121.4(3) . . ? C28 C27 H27 119.3 . . ? C26 C27 H27 119.3 . . ? C23 C28 C27 121.1(3) . . ? C23 C28 H28 119.5 . . ? C27 C28 H28 119.5 . . ? C31 C29 C30' 138.0(8) . . ? C31 C29 C32' 64.5(7) . . ? C30' C29 C32' 110.1(8) . . ? C31 C29 C30 111.6(6) . . ? C30' C29 C30 38.5(7) . . ? C32' C29 C30 131.9(5) . . ? C31 C29 C26 109.1(5) . . ? C30' C29 C26 110.6(6) . . ? C32' C29 C26 113.6(4) . . ? C30 C29 C26 112.4(4) . . ? C31 C29 C32 112.1(8) . . ? C30' C29 C32 68.2(8) . . ? C32' C29 C32 48.7(6) . . ? C30 C29 C32 104.3(6) . . ? C26 C29 C32 107.2(4) . . ? C31 C29 C31' 39.4(7) . . ? C30' C29 C31' 115.7(10) . . ? C32' C29 C31' 102.5(9) . . ? C30 C29 C31' 78.8(8) . . ? C26 C29 C31' 104.0(6) . . ? C32 C29 C31' 144.3(8) . . ? C29 C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? C29 C30 H30A 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31C 109.5 . . ? C29 C31 H31B 109.5 . . ? C29 C32 H32A 109.5 . . ? C29 C32 H32C 109.5 . . ? C29 C32 H32B 109.5 . . ? C29 C30' H30D 109.5 . . ? C29 C30' H30E 109.5 . . ? H30D C30' H30E 109.5 . . ? C29 C30' H30F 109.5 . . ? H30D C30' H30F 109.5 . . ? H30E C30' H30F 109.5 . . ? C29 C31' H31D 109.5 . . ? C29 C31' H31F 109.5 . . ? H31D C31' H31F 109.5 . . ? C29 C31' H31E 109.5 . . ? H31D C31' H31E 109.5 . . ? H31F C31' H31E 109.5 . . ? C29 C32' H32D 109.5 . . ? C29 C32' H32F 109.5 . . ? H32D C32' H32F 109.5 . . ? C29 C32' H32E 109.5 . . ? H32D C32' H32E 109.5 . . ? H32F C32' H32E 109.5 . . ? C34 C33 C38 117.9(3) . . ? C34 C33 C4 121.4(2) . . ? C38 C33 C4 120.7(2) . . ? C35 C34 C33 121.2(3) . . ? C35 C34 H34 119.4 . . ? C33 C34 H34 119.4 . . ? C34 C35 C36 120.3(3) . . ? C34 C35 H35 119.8 . . ? C36 C35 H35 119.8 . . ? C35 C36 C37 119.2(3) . . ? C35 C36 C39 120.8(3) . . ? C37 C36 C39 119.9(3) . . ? C38 C37 C36 120.1(3) . . ? C38 C37 H37 119.9 . . ? C36 C37 H37 119.9 . . ? C37 C38 C33 121.3(3) . . ? C37 C38 H38 119.4 . . ? C33 C38 H38 119.4 . . ? O4 C39 O5 121.8(3) . . ? O4 C39 C36 119.3(3) . . ? O5 C39 C36 118.9(3) . . ? O4 C39 Cd1 60.36(15) . . ? O5 C39 Cd1 61.48(15) . . ? C36 C39 Cd1 179.5(2) . . ? O2 C40 O3 125.0(3) . . ? O2 C40 C20 117.9(3) . 2_545 ? O3 C40 C20 117.1(3) . 2_545 ? O1 C41 C42 113.6(4) . . ? O1 C41 H41B 108.9 . . ? C42 C41 H41B 108.9 . . ? O1 C41 H41A 108.9 . . ? C42 C41 H41A 108.9 . . ? H41B C41 H41A 107.7 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? O7 C43 O6 121.8(3) . . ? O7 C43 C45 119.7(3) . . ? O6 C43 C45 118.5(3) . . ? O7 C43 Cd1 62.35(16) . . ? O6 C43 Cd1 59.42(15) . . ? C45 C43 Cd1 177.9(2) . . ? C45 C44 C59 120.0(3) . 1_656 ? C45 C44 H44 120.0 . . ? C59 C44 H44 120.0 1_656 . ? C44 C45 C46 119.6(3) . . ? C44 C45 C43 119.8(3) . . ? C46 C45 C43 120.6(3) . . ? C47 C46 C45 119.9(3) . . ? C47 C46 H46 120.0 . . ? C45 C46 H46 120.0 . . ? C58 C47 C46 121.1(3) 1_656 . ? C58 C47 H47 119.4 1_656 . ? C46 C47 H47 119.4 . . ? C53 C48 C49 117.6(3) . . ? C53 C48 C5 118.4(3) . . ? C49 C48 C5 124.0(3) . . ? C50 C49 C48 120.7(3) . . ? C50 C49 H49 119.7 . . ? C48 C49 H49 119.7 . . ? C49 C50 C51 121.6(3) . . ? C49 C50 H50 119.2 . . ? C51 C50 H50 119.2 . . ? C52 C51 C50 116.9(3) . . ? C52 C51 C54 123.5(3) . . ? C50 C51 C54 119.6(3) . . ? C53 C52 C51 121.7(3) . . ? C53 C52 H52 119.2 . . ? C51 C52 H52 119.2 . . ? C52 C53 C48 121.5(3) . . ? C52 C53 H53 119.2 . . ? C48 C53 H53 119.2 . . ? C55 C54 C51 109.8(3) . . ? C55 C54 C57 108.8(3) . . ? C51 C54 C57 112.3(3) . . ? C55 C54 C56 109.7(3) . . ? C51 C54 C56 109.5(3) . . ? C57 C54 C56 106.6(3) . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? H55C C55 H55B 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C56 H56A 109.5 . . ? H56B C56 H56A 109.5 . . ? H56C C56 H56A 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? C54 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? H57C C57 H57B 109.5 . . ? C47 C58 C59 118.6(3) 1_454 . ? C47 C58 C6 120.5(3) 1_454 . ? C59 C58 C6 120.9(3) . . ? C44 C59 C58 120.8(3) 1_454 . ? C44 C59 H59 119.6 1_454 . ? C58 C59 H59 119.6 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2 Cd1 O1 C41 -112.0(3) . . . . ? O6 Cd1 O1 C41 -14.9(3) . . . . ? O4 Cd1 O1 C41 147.5(3) . . . . ? O5 Cd1 O1 C41 145.9(3) . . . . ? O7 Cd1 O1 C41 37.3(3) . . . . ? C39 Cd1 O1 C41 147.2(3) . . . . ? C43 Cd1 O1 C41 12.0(3) . . . . ? O1 Cd1 O2 C40 -18.4(2) . . . . ? O6 Cd1 O2 C40 -128.1(2) . . . . ? O4 Cd1 O2 C40 75.1(2) . . . . ? O5 Cd1 O2 C40 131.5(2) . . . . ? O7 Cd1 O2 C40 -105.5(3) . . . . ? C39 Cd1 O2 C40 103.4(2) . . . . ? C43 Cd1 O2 C40 -120.1(2) . . . . ? O2 Cd1 O4 C39 87.82(19) . . . . ? O1 Cd1 O4 C39 -179.47(19) . . . . ? O6 Cd1 O4 C39 -36.4(3) . . . . ? O5 Cd1 O4 C39 -0.42(17) . . . . ? O7 Cd1 O4 C39 -91.86(19) . . . . ? C43 Cd1 O4 C39 -74.4(2) . . . . ? O2 Cd1 O5 C39 -99.20(18) . . . . ? O1 Cd1 O5 C39 2.3(3) . . . . ? O6 Cd1 O5 C39 163.99(17) . . . . ? O4 Cd1 O5 C39 0.42(17) . . . . ? O7 Cd1 O5 C39 106.74(18) . . . . ? C43 Cd1 O5 C39 135.31(18) . . . . ? O2 Cd1 O6 C43 165.77(18) . . . . ? O1 Cd1 O6 C43 71.4(2) . . . . ? O4 Cd1 O6 C43 -69.1(3) . . . . ? O5 Cd1 O6 C43 -98.77(19) . . . . ? O7 Cd1 O6 C43 -0.56(17) . . . . ? C39 Cd1 O6 C43 -89.4(2) . . . . ? O2 Cd1 O7 C43 -26.9(3) . . . . ? O1 Cd1 O7 C43 -115.4(2) . . . . ? O6 Cd1 O7 C43 0.57(17) . . . . ? O4 Cd1 O7 C43 152.51(18) . . . . ? O5 Cd1 O7 C43 94.33(19) . . . . ? C39 Cd1 O7 C43 122.85(19) . . . . ? C6 C1 C2 C3 -2.2(4) . . . . ? C7 C1 C2 C3 177.3(2) . . . . ? C6 C1 C2 C17 178.0(2) . . . . ? C7 C1 C2 C17 -2.4(4) . . . . ? C1 C2 C3 C4 2.6(4) . . . . ? C17 C2 C3 C4 -177.7(3) . . . . ? C1 C2 C3 C23 179.9(3) . . . . ? C17 C2 C3 C23 -0.4(4) . . . . ? C2 C3 C4 C5 -0.5(4) . . . . ? C23 C3 C4 C5 -177.7(3) . . . . ? C2 C3 C4 C33 179.0(2) . . . . ? C23 C3 C4 C33 1.8(4) . . . . ? C3 C4 C5 C6 -1.9(4) . . . . ? C33 C4 C5 C6 178.6(3) . . . . ? C3 C4 C5 C48 173.0(3) . . . . ? C33 C4 C5 C48 -6.5(4) . . . . ? C2 C1 C6 C5 -0.2(4) . . . . ? C7 C1 C6 C5 -179.7(3) . . . . ? C2 C1 C6 C58 178.3(3) . . . . ? C7 C1 C6 C58 -1.2(4) . . . . ? C4 C5 C6 C1 2.3(4) . . . . ? C48 C5 C6 C1 -172.8(3) . . . . ? C4 C5 C6 C58 -176.2(3) . . . . ? C48 C5 C6 C58 8.7(4) . . . . ? C6 C1 C7 C12 -107.3(3) . . . . ? C2 C1 C7 C12 73.2(4) . . . . ? C6 C1 C7 C8 82.4(4) . . . . ? C2 C1 C7 C8 -97.2(3) . . . . ? C12 C7 C8 C9 -5.2(5) . . . . ? C1 C7 C8 C9 165.5(3) . . . . ? C7 C8 C9 C10 0.2(6) . . . . ? C8 C9 C10 C11 5.4(6) . . . . ? C8 C9 C10 C13 -173.5(3) . . . . ? C9 C10 C11 C12 -6.1(6) . . . . ? C13 C10 C11 C12 172.8(3) . . . . ? C8 C7 C12 C11 4.5(5) . . . . ? C1 C7 C12 C11 -166.0(3) . . . . ? C10 C11 C12 C7 1.3(6) . . . . ? C9 C10 C13 C14 -93.7(7) . . . . ? C11 C10 C13 C14 87.4(7) . . . . ? C9 C10 C13 C16' 105.8(14) . . . . ? C11 C10 C13 C16' -73.0(14) . . . . ? C9 C10 C13 C15' -35.7(9) . . . . ? C11 C10 C13 C15' 145.4(8) . . . . ? C9 C10 C13 C16 148.7(5) . . . . ? C11 C10 C13 C16 -30.2(6) . . . . ? C9 C10 C13 C14' -137.8(11) . . . . ? C11 C10 C13 C14' 43.3(11) . . . . ? C9 C10 C13 C15 32.5(6) . . . . ? C11 C10 C13 C15 -146.4(6) . . . . ? C1 C2 C17 C18 75.3(4) . . . . ? C3 C2 C17 C18 -104.4(3) . . . . ? C1 C2 C17 C22 -99.3(3) . . . . ? C3 C2 C17 C22 81.0(4) . . . . ? C22 C17 C18 C19 2.4(5) . . . . ? C2 C17 C18 C19 -172.4(3) . . . . ? C17 C18 C19 C20 2.3(5) . . . . ? C18 C19 C20 C21 -4.1(5) . . . . ? C18 C19 C20 C40 175.9(3) . . . 2 ? C19 C20 C21 C22 1.3(5) . . . . ? C40 C20 C21 C22 -178.8(3) 2 . . . ? C18 C17 C22 C21 -5.2(5) . . . . ? C2 C17 C22 C21 169.5(3) . . . . ? C20 C21 C22 C17 3.4(5) . . . . ? C2 C3 C23 C24 62.6(4) . . . . ? C4 C3 C23 C24 -120.2(3) . . . . ? C2 C3 C23 C28 -117.2(3) . . . . ? C4 C3 C23 C28 60.0(4) . . . . ? C28 C23 C24 C25 1.4(5) . . . . ? C3 C23 C24 C25 -178.4(3) . . . . ? C23 C24 C25 C26 -0.1(5) . . . . ? C24 C25 C26 C27 -0.8(5) . . . . ? C24 C25 C26 C29 178.0(3) . . . . ? C25 C26 C27 C28 0.3(5) . . . . ? C29 C26 C27 C28 -178.5(3) . . . . ? C24 C23 C28 C27 -1.9(5) . . . . ? C3 C23 C28 C27 177.9(3) . . . . ? C26 C27 C28 C23 1.0(5) . . . . ? C25 C26 C29 C31 -112.1(7) . . . . ? C27 C26 C29 C31 66.7(7) . . . . ? C25 C26 C29 C30' 53.6(9) . . . . ? C27 C26 C29 C30' -127.6(9) . . . . ? C25 C26 C29 C32' 178.1(7) . . . . ? C27 C26 C29 C32' -3.1(8) . . . . ? C25 C26 C29 C30 12.2(6) . . . . ? C27 C26 C29 C30 -169.0(5) . . . . ? C25 C26 C29 C32 126.2(7) . . . . ? C27 C26 C29 C32 -55.0(8) . . . . ? C25 C26 C29 C31' -71.2(10) . . . . ? C27 C26 C29 C31' 107.6(9) . . . . ? C5 C4 C33 C34 -126.9(3) . . . . ? C3 C4 C33 C34 53.5(4) . . . . ? C5 C4 C33 C38 55.9(4) . . . . ? C3 C4 C33 C38 -123.7(3) . . . . ? C38 C33 C34 C35 1.9(4) . . . . ? C4 C33 C34 C35 -175.4(3) . . . . ? C33 C34 C35 C36 -2.2(5) . . . . ? C34 C35 C36 C37 0.5(4) . . . . ? C34 C35 C36 C39 179.4(3) . . . . ? C35 C36 C37 C38 1.3(4) . . . . ? C39 C36 C37 C38 -177.5(3) . . . . ? C36 C37 C38 C33 -1.6(5) . . . . ? C34 C33 C38 C37 0.0(4) . . . . ? C4 C33 C38 C37 177.3(3) . . . . ? Cd1 O4 C39 O5 0.8(3) . . . . ? Cd1 O4 C39 C36 -179.7(2) . . . . ? Cd1 O5 C39 O4 -0.8(3) . . . . ? Cd1 O5 C39 C36 179.7(2) . . . . ? C35 C36 C39 O4 177.9(3) . . . . ? C37 C36 C39 O4 -3.3(4) . . . . ? C35 C36 C39 O5 -2.6(4) . . . . ? C37 C36 C39 O5 176.3(3) . . . . ? C35 C36 C39 Cd1 144(100) . . . . ? C37 C36 C39 Cd1 -37(35) . . . . ? O2 Cd1 C39 O4 -96.83(19) . . . . ? O1 Cd1 C39 O4 0.6(2) . . . . ? O6 Cd1 C39 O4 159.43(17) . . . . ? O5 Cd1 C39 O4 179.3(3) . . . . ? O7 Cd1 C39 O4 98.23(19) . . . . ? C43 Cd1 C39 O4 125.68(19) . . . . ? O2 Cd1 C39 O5 83.92(18) . . . . ? O1 Cd1 C39 O5 -178.64(17) . . . . ? O6 Cd1 C39 O5 -19.8(2) . . . . ? O4 Cd1 C39 O5 -179.3(3) . . . . ? O7 Cd1 C39 O5 -81.03(18) . . . . ? C43 Cd1 C39 O5 -53.6(2) . . . . ? O2 Cd1 C39 C36 -63(35) . . . . ? O1 Cd1 C39 C36 34(35) . . . . ? O6 Cd1 C39 C36 -167(100) . . . . ? O4 Cd1 C39 C36 34(35) . . . . ? O5 Cd1 C39 C36 -147(100) . . . . ? O7 Cd1 C39 C36 132(35) . . . . ? C43 Cd1 C39 C36 159(100) . . . . ? Cd1 O2 C40 O3 -0.3(4) . . . . ? Cd1 O2 C40 C20 179.40(19) . . . 2_545 ? Cd1 O1 C41 C42 59.8(6) . . . . ? Cd1 O7 C43 O6 -1.0(3) . . . . ? Cd1 O7 C43 C45 179.6(3) . . . . ? Cd1 O6 C43 O7 1.0(3) . . . . ? Cd1 O6 C43 C45 -179.6(2) . . . . ? O2 Cd1 C43 O7 164.01(17) . . . . ? O1 Cd1 C43 O7 65.8(2) . . . . ? O6 Cd1 C43 O7 -179.0(3) . . . . ? O4 Cd1 C43 O7 -37.1(2) . . . . ? O5 Cd1 C43 O7 -92.01(19) . . . . ? C39 Cd1 C43 O7 -69.1(2) . . . . ? O2 Cd1 C43 O6 -17.0(2) . . . . ? O1 Cd1 C43 O6 -115.24(19) . . . . ? O4 Cd1 C43 O6 141.95(17) . . . . ? O5 Cd1 C43 O6 86.99(19) . . . . ? O7 Cd1 C43 O6 179.0(3) . . . . ? C39 Cd1 C43 O6 109.94(19) . . . . ? O2 Cd1 C43 C45 -7(6) . . . . ? O1 Cd1 C43 C45 -105(6) . . . . ? O6 Cd1 C43 C45 10(6) . . . . ? O4 Cd1 C43 C45 152(6) . . . . ? O5 Cd1 C43 C45 97(6) . . . . ? O7 Cd1 C43 C45 -171(6) . . . . ? C39 Cd1 C43 C45 120(6) . . . . ? C59 C44 C45 C46 -0.5(5) 1_656 . . . ? C59 C44 C45 C43 179.4(3) 1_656 . . . ? O7 C43 C45 C44 4.0(4) . . . . ? O6 C43 C45 C44 -175.3(3) . . . . ? Cd1 C43 C45 C44 175(100) . . . . ? O7 C43 C45 C46 -176.1(3) . . . . ? O6 C43 C45 C46 4.6(4) . . . . ? Cd1 C43 C45 C46 -5(6) . . . . ? C44 C45 C46 C47 -0.2(5) . . . . ? C43 C45 C46 C47 179.9(3) . . . . ? C45 C46 C47 C58 0.2(5) . . . 1_656 ? C6 C5 C48 C53 62.1(4) . . . . ? C4 C5 C48 C53 -113.0(3) . . . . ? C6 C5 C48 C49 -117.8(3) . . . . ? C4 C5 C48 C49 67.1(4) . . . . ? C53 C48 C49 C50 -1.1(4) . . . . ? C5 C48 C49 C50 178.8(3) . . . . ? C48 C49 C50 C51 1.2(5) . . . . ? C49 C50 C51 C52 -0.7(5) . . . . ? C49 C50 C51 C54 179.6(3) . . . . ? C50 C51 C52 C53 0.1(5) . . . . ? C54 C51 C52 C53 179.8(3) . . . . ? C51 C52 C53 C48 0.0(5) . . . . ? C49 C48 C53 C52 0.5(4) . . . . ? C5 C48 C53 C52 -179.4(3) . . . . ? C52 C51 C54 C55 -118.5(4) . . . . ? C50 C51 C54 C55 61.2(4) . . . . ? C52 C51 C54 C57 2.7(5) . . . . ? C50 C51 C54 C57 -177.6(3) . . . . ? C52 C51 C54 C56 120.9(4) . . . . ? C50 C51 C54 C56 -59.4(4) . . . . ? C1 C6 C58 C47 -115.3(3) . . . 1_454 ? C5 C6 C58 C47 63.2(4) . . . 1_454 ? C1 C6 C58 C59 65.2(4) . . . . ? C5 C6 C58 C59 -116.4(3) . . . . ? C47 C58 C59 C44 -1.4(4) 1_454 . . 1_454 ? C6 C58 C59 C44 178.1(3) . . . 1_454 ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.638 _refine_diff_density_min -1.046 _refine_diff_density_rms 0.084 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.500 1.000 0.500 540 105 2C3H7NO,2H3O,2C2H5OH 2 0.500 0.500 0.000 540 105 2C3H7NO,2H3O,2C2H5OH 3 0.256 0.193 0.275 12 2 ' ' 4 0.256 0.307 0.775 12 2 ' ' 5 0.744 0.693 0.225 12 2 ' ' 6 0.744 0.807 0.725 12 2 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 935831' ####################################################################### # # 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_CoP21c _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C131 H157 Co3 N5 O25' _chemical_formula_weight 2378.41 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 '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 31.277(6) _cell_length_b 17.558(4) _cell_length_c 23.629(5) _cell_angle_alpha 90.00 _cell_angle_beta 110.54(3) _cell_angle_gamma 90.00 _cell_volume 12151(4) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 35918 _cell_measurement_theta_min 0.9388 _cell_measurement_theta_max 27.4606 _exptl_crystal_description block _exptl_crystal_colour pink _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.13 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.300 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5036 _exptl_absorpt_coefficient_mu 0.479 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7333 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'MM007HF + CCD (Saturn724+)' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 74734 _diffrn_reflns_av_R_equivalents 0.0767 _diffrn_reflns_av_sigmaI/netI 0.0794 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 25.00 _reflns_number_total 21349 _reflns_number_gt 19120 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELX-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELX-97 (Sheldrick, 2008)' _computing_molecular_graphics ; Mercury: visualization and analysis of crystal structures, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006. ; _computing_publication_material 'SHELX-97 (Sheldrick, 2008)' _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^)+(0.0984P)^2^+43.9922P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21349 _refine_ls_number_parameters 1661 _refine_ls_number_restraints 2306 _refine_ls_R_factor_all 0.1067 _refine_ls_R_factor_gt 0.0972 _refine_ls_wR_factor_ref 0.2489 _refine_ls_wR_factor_gt 0.2416 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_restrained_S_all 1.118 _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 Co1 Co -0.21885(2) 0.32113(4) -0.15090(3) 0.02333(18) Uani 1 1 d U . . Co2 Co -0.27604(2) 0.32222(3) 0.13552(3) 0.01821(17) Uani 1 1 d U . . Co3 Co -0.20710(2) 0.37562(4) 0.04309(3) 0.02365(18) Uani 1 1 d U . . O1 O -0.27940(13) 0.2053(2) 0.13662(16) 0.0318(8) Uani 1 1 d U . . O2 O -0.23227(13) 0.1725(2) 0.08876(18) 0.0363(9) Uani 1 1 d U . . O3 O -0.25744(13) 0.4495(2) 0.04162(16) 0.0300(8) Uani 1 1 d U . . O4 O -0.28288(12) 0.43713(19) 0.11913(15) 0.0270(8) Uani 1 1 d U . . O5 O -0.63197(13) -0.1748(2) -0.29864(17) 0.0390(10) Uani 1 1 d U . . O6 O -0.65778(12) -0.2019(2) -0.22464(16) 0.0332(9) Uani 1 1 d U . . O7 O -0.22576(12) 0.1953(2) -0.16154(15) 0.0280(8) Uani 1 1 d U . . O8 O -0.19604(14) 0.2471(2) -0.07315(17) 0.0394(10) Uani 1 1 d U . . O9 O -0.33356(11) 0.3280(2) 0.16268(15) 0.0256(8) Uani 1 1 d U . . H9A H -0.3414 0.2834 0.1673 0.031 Uiso 1 1 d R . . H9B H -0.3260 0.3515 0.1957 0.031 Uiso 1 1 d R . . O10 O -0.23666(12) 0.3372(2) 0.22278(16) 0.0345(9) Uani 1 1 d U . . H10A H -0.2082 0.3308 0.2371 0.041 Uiso 1 1 d R . . H10B H -0.2454 0.3597 0.2482 0.041 Uiso 1 1 d R . . O11 O 0.12667(13) 0.8392(2) 0.30215(16) 0.0347(9) Uani 1 1 d U . . O12 O 0.15079(14) 0.8328(3) 0.22353(19) 0.0453(10) Uani 1 1 d U . . O13 O -0.32291(13) 0.3118(2) 0.04163(17) 0.0342(9) Uani 1 1 d U . . O14 O -0.21154(11) 0.31241(19) 0.11793(15) 0.0237(7) Uani 1 1 d U . . O15 O -0.25620(11) 0.3008(2) -0.00944(13) 0.0261(8) Uani 1 1 d U . . H15A H -0.2370 0.2658 -0.0051 0.031 Uiso 1 1 d R . . H15B H -0.2685 0.2964 0.0168 0.031 Uiso 1 1 d R . . O16 O -0.25636(13) 0.3431(2) -0.23899(15) 0.0320(8) Uani 1 1 d U . . H16A H -0.2502 0.3220 -0.2671 0.038 Uiso 1 1 d R . . H16B H -0.2848 0.3494 -0.2503 0.038 Uiso 1 1 d R . . O17 O -0.28068(9) 0.33918(16) -0.13243(12) 0.0291(8) Uani 1 1 d U . . H17B H -0.3072 0.3392 -0.1584 0.035 Uiso 1 1 d R . . H17A H -0.2820 0.3496 -0.0983 0.035 Uiso 1 1 d R . . O18 O -0.15390(9) 0.44184(16) 0.10059(12) 0.0465(11) Uani 1 1 d RU . . H18A H -0.1282 0.4224 0.1068 0.056 Uiso 1 1 d R . . H18B H -0.1501 0.4864 0.1142 0.056 Uiso 1 1 d R . . O19 O -0.19569(12) 0.4283(2) -0.12393(15) 0.0277(8) Uani 1 1 d U . . O20 O -0.15831(15) 0.2999(3) -0.1690(2) 0.0552(12) Uani 1 1 d DU . . O21 O -0.31123(14) 0.4139(2) 0.26373(17) 0.0385(9) Uani 1 1 d U . . O22 O -0.3045(3) 1.0026(4) 0.3659(3) 0.0573(17) Uani 0.739(7) 1 d PDU A 1 O22A O -0.2628(9) 0.9901(16) 0.2750(12) 0.102(6) Uani 0.261(7) 1 d PDU A 2 O23 O -0.20945(13) 0.4154(2) -0.03872(16) 0.0321(8) Uani 1 1 d U . . O24 O -0.1725(3) 0.5615(5) 0.1493(4) 0.0482(18) Uani 0.643(7) 1 d PU B 1 O24A O -0.1786(6) 0.5955(9) 0.1305(7) 0.052(3) Uani 0.357(7) 1 d PU B 2 O25 O -0.15624(16) 0.2980(3) 0.0444(2) 0.0612(13) Uani 1 1 d DU . . N1 N -0.37804(16) 0.3896(3) -0.0215(2) 0.0351(10) Uani 1 1 d U . . N3 N -0.31122(15) 0.4029(2) 0.35952(19) 0.0286(9) Uani 1 1 d U . . N4 N -0.2163(4) 0.5747(6) 0.2090(5) 0.0362(19) Uani 0.643(7) 1 d PDU B 1 N4A N -0.2045(7) 0.5680(11) 0.2053(10) 0.039(3) Uani 0.357(7) 1 d PDU B 2 N5 N -0.3557(3) 0.9889(8) 0.2706(4) 0.062(2) Uani 0.739(7) 1 d PDU A 1 N5A N -0.3487(9) 0.995(3) 0.2597(12) 0.072(3) Uani 0.261(7) 1 d PDU A 2 N6 N -0.0955(4) 0.2412(7) 0.0347(5) 0.130(3) Uani 1 1 d DU . . C0AA C -0.2033(6) 0.6100(10) 0.1598(7) 0.042(2) Uani 0.357(7) 1 d PDU B 2 H0A H -0.2224 0.6536 0.1490 0.051 Uiso 0.357(7) 1 calc PR B 2 C1 C 0.11979(19) 0.8372(3) 0.2466(2) 0.0319(11) Uani 1 1 d U . . C1AA C -0.1778(6) 0.4983(9) 0.2254(8) 0.045(3) Uani 0.357(7) 1 d PDU B 2 H1AA H -0.1543 0.4952 0.2067 0.068 Uiso 0.357(7) 1 calc PR B 2 H1AB H -0.1980 0.4539 0.2134 0.068 Uiso 0.357(7) 1 calc PR B 2 H1AC H -0.1631 0.4991 0.2694 0.068 Uiso 0.357(7) 1 calc PR B 2 C2 C 0.07165(17) 0.8368(3) 0.2024(2) 0.0248(10) Uani 1 1 d U . . C2AA C -0.2364(7) 0.5799(13) 0.2356(9) 0.047(3) Uani 0.357(7) 1 d PDU B 2 H2AC H -0.2564 0.6227 0.2169 0.070 Uiso 0.357(7) 1 calc PR B 2 H2AB H -0.2197 0.5913 0.2783 0.070 Uiso 0.357(7) 1 calc PR B 2 H2AA H -0.2548 0.5338 0.2324 0.070 Uiso 0.357(7) 1 calc PR B 2 C3 C 0.06358(17) 0.8584(3) 0.1429(2) 0.0252(10) Uani 1 1 d U . . H3 H 0.0882 0.8746 0.1311 0.030 Uiso 1 1 calc R . . C3AA C -0.3072(9) 1.000(2) 0.2540(16) 0.078(4) Uani 0.261(7) 1 d PDU A 2 H3A H -0.3134 1.0207 0.2149 0.094 Uiso 0.261(7) 1 calc PR A 2 C4 C 0.01988(16) 0.8562(3) 0.1011(2) 0.0232(10) Uani 1 1 d U . . H4 H 0.0146 0.8723 0.0608 0.028 Uiso 1 1 calc R . . C4AA C -0.3548(12) 0.9947(18) 0.3193(12) 0.064(3) Uani 0.261(7) 1 d PDU A 2 H4AA H -0.3516 0.9426 0.3352 0.096 Uiso 0.261(7) 1 calc PR A 2 H4AC H -0.3853 1.0141 0.3144 0.096 Uiso 0.261(7) 1 calc PR A 2 H4AB H -0.3317 1.0274 0.3475 0.096 Uiso 0.261(7) 1 calc PR A 2 C5 C -0.01669(16) 0.8310(3) 0.1167(2) 0.0201(9) Uani 1 1 d U . . C5AA C -0.3941(10) 0.983(2) 0.2132(14) 0.071(4) Uani 0.261(7) 1 d PDU A 2 H5AB H -0.4017 1.0261 0.1853 0.106 Uiso 0.261(7) 1 calc PR A 2 H5AC H -0.4170 0.9782 0.2326 0.106 Uiso 0.261(7) 1 calc PR A 2 H5AA H -0.3939 0.9359 0.1908 0.106 Uiso 0.261(7) 1 calc PR A 2 C6 C -0.00841(17) 0.8085(3) 0.1761(2) 0.0228(10) Uani 1 1 d U . . H6 H -0.0329 0.7907 0.1876 0.027 Uiso 1 1 calc R . . C6AA C -0.1352(12) -0.1902(17) 0.1793(17) 0.037(4) Uani 0.34(3) 1 d PU C 2 H6AB H -0.1040 -0.1795 0.2066 0.056 Uiso 0.34(3) 1 calc PR C 2 H6AA H -0.1380 -0.1767 0.1378 0.056 Uiso 0.34(3) 1 calc PR C 2 H6AC H -0.1417 -0.2446 0.1811 0.056 Uiso 0.34(3) 1 calc PR C 2 C7 C 0.03545(17) 0.8120(3) 0.2188(2) 0.0243(10) Uani 1 1 d U . . H7 H 0.0407 0.7974 0.2594 0.029 Uiso 1 1 calc R . . C7AA C -0.1629(9) -0.0539(15) 0.1840(14) 0.048(4) Uani 0.34(3) 1 d PU C 2 H7AB H -0.1329 -0.0373 0.2114 0.072 Uiso 0.34(3) 1 calc PR C 2 H7AC H -0.1865 -0.0203 0.1886 0.072 Uiso 0.34(3) 1 calc PR C 2 H7AA H -0.1637 -0.0517 0.1422 0.072 Uiso 0.34(3) 1 calc PR C 2 C8 C -0.06398(15) 0.8303(3) 0.0700(2) 0.0177(9) Uani 1 1 d U . . C8AA C -0.1650(9) -0.1429(18) 0.2639(11) 0.040(4) Uani 0.34(3) 1 d PU C 2 H8AB H -0.1853 -0.1066 0.2734 0.060 Uiso 0.34(3) 1 calc PR C 2 H8AA H -0.1332 -0.1302 0.2874 0.060 Uiso 0.34(3) 1 calc PR C 2 H8AC H -0.1717 -0.1946 0.2742 0.060 Uiso 0.34(3) 1 calc PR C 2 C9 C -0.08577(15) 0.8993(3) 0.04691(19) 0.0176(9) Uani 1 1 d U . . C10 C -0.06057(15) 0.9711(3) 0.0712(2) 0.0177(9) Uani 1 1 d U . . C11 C -0.04286(17) 1.0156(3) 0.0366(2) 0.0245(10) Uani 1 1 d U . . H11 H -0.0528 1.0078 -0.0058 0.029 Uiso 1 1 calc R . . C12 C -0.01047(18) 1.0722(3) 0.0633(2) 0.0278(11) Uani 1 1 d U . . H12G H 0.0017 1.1011 0.0385 0.033 Uiso 1 1 calc R . . C13 C 0.00440(18) 1.0873(3) 0.1250(2) 0.0262(10) Uani 1 1 d U . . C14 C -0.01638(17) 1.0452(3) 0.1589(2) 0.0226(10) Uani 1 1 d U . . H14 H -0.0087 1.0560 0.2007 0.027 Uiso 1 1 calc R . . C15 C -0.04770(16) 0.9886(3) 0.1329(2) 0.0212(10) Uani 1 1 d U . . H15 H -0.0608 0.9609 0.1573 0.025 Uiso 1 1 calc R . . C16 C 0.0430(2) 1.1433(3) 0.1566(3) 0.0383(12) Uani 1 1 d U . . C17 C 0.0586(2) 1.1888(4) 0.1114(3) 0.0481(16) Uani 1 1 d U . . H17D H 0.0325 1.2165 0.0834 0.072 Uiso 1 1 calc R . . H17C H 0.0708 1.1537 0.0886 0.072 Uiso 1 1 calc R . . H17E H 0.0824 1.2251 0.1335 0.072 Uiso 1 1 calc R . . C18 C 0.0840(2) 1.0967(4) 0.1973(3) 0.0551(17) Uani 1 1 d U . . H18C H 0.0931 1.0597 0.1727 0.083 Uiso 1 1 calc R . . H18D H 0.0753 1.0698 0.2280 0.083 Uiso 1 1 calc R . . H18E H 0.1095 1.1311 0.2172 0.083 Uiso 1 1 calc R . . C19 C 0.0275(3) 1.2008(4) 0.1943(3) 0.0518(16) Uani 1 1 d U . . H19A H 0.0196 1.1738 0.2256 0.078 Uiso 1 1 calc R . . H19B H 0.0007 1.2285 0.1680 0.078 Uiso 1 1 calc R . . H19C H 0.0522 1.2369 0.2134 0.078 Uiso 1 1 calc R . . C20 C -0.12929(16) 0.8983(3) 0.0003(2) 0.0184(9) Uani 1 1 d U . . C21 C -0.15168(15) 0.9713(3) -0.0269(2) 0.0191(9) Uani 1 1 d U . . C22 C -0.15976(16) 0.9868(3) -0.0877(2) 0.0244(10) Uani 1 1 d U . . H22 H -0.1528 0.9492 -0.1121 0.029 Uiso 1 1 calc R . . C23 C -0.17784(17) 1.0564(3) -0.1133(2) 0.0243(10) Uani 1 1 d U . . H23 H -0.1832 1.0660 -0.1548 0.029 Uiso 1 1 calc R . . C24 C -0.18801(17) 1.1117(3) -0.0782(2) 0.0256(10) Uani 1 1 d U . . C25 C -0.18052(17) 1.0970(3) -0.0178(2) 0.0245(10) Uani 1 1 d U . . H25 H -0.1876 1.1349 0.0063 0.029 Uiso 1 1 calc R . . C26 C -0.16273(16) 1.0272(3) 0.0079(2) 0.0241(10) Uani 1 1 d U . . H26 H -0.1581 1.0176 0.0492 0.029 Uiso 1 1 calc R . . C27 C -0.14988(15) 0.8280(3) -0.02162(19) 0.0169(9) Uani 1 1 d U . . C28 C -0.19705(16) 0.8234(3) -0.0691(2) 0.0195(9) Uani 1 1 d U . . C29 C -0.20478(16) 0.7889(3) -0.1250(2) 0.0227(10) Uani 1 1 d U . . H29 H -0.1796 0.7725 -0.1354 0.027 Uiso 1 1 calc R . . C30 C -0.24874(16) 0.7784(3) -0.1655(2) 0.0242(10) Uani 1 1 d U . . H30 H -0.2532 0.7550 -0.2034 0.029 Uiso 1 1 calc R . . C31 C -0.28696(16) 0.8014(3) -0.1516(2) 0.0208(10) Uani 1 1 d U . . C32 C -0.27901(16) 0.8364(3) -0.0962(2) 0.0207(10) Uani 1 1 d U . . H32 H -0.3042 0.8528 -0.0855 0.025 Uiso 1 1 calc R . . C33 C -0.23426(16) 0.8482(3) -0.0555(2) 0.0210(10) Uani 1 1 d U . . H33 H -0.2296 0.8733 -0.0182 0.025 Uiso 1 1 calc R . . C34 C -0.33512(17) 0.7855(3) -0.1966(2) 0.0269(10) Uani 1 1 d U . . C35 C -0.34123(19) 0.8237(3) -0.2576(2) 0.0352(13) Uani 1 1 d U . . H35A H -0.3194 0.8019 -0.2744 0.053 Uiso 1 1 calc R . . H35C H -0.3359 0.8786 -0.2516 0.053 Uiso 1 1 calc R . . H35B H -0.3724 0.8148 -0.2858 0.053 Uiso 1 1 calc R . . C36 C -0.37224(17) 0.8163(3) -0.1744(2) 0.0316(12) Uani 1 1 d U . . H36C H -0.3701 0.8719 -0.1715 0.047 Uiso 1 1 calc R . . H36A H -0.3681 0.7949 -0.1345 0.047 Uiso 1 1 calc R . . H36B H -0.4023 0.8017 -0.2029 0.047 Uiso 1 1 calc R . . C37 C -0.34170(19) 0.6997(3) -0.2069(3) 0.0363(13) Uani 1 1 d U . . H37B H -0.3358 0.6741 -0.1681 0.055 Uiso 1 1 calc R . . H37A H -0.3204 0.6807 -0.2257 0.055 Uiso 1 1 calc R . . H37C H -0.3731 0.6894 -0.2335 0.055 Uiso 1 1 calc R . . C38 C -0.12778(15) 0.7589(3) 0.0018(2) 0.0179(9) Uani 1 1 d U . . C39 C -0.14878(16) 0.6830(3) -0.0215(2) 0.0189(9) Uani 1 1 d U . . C40 C -0.18015(17) 0.6490(3) -0.0003(2) 0.0250(10) Uani 1 1 d U . . H40 H -0.1916 0.6767 0.0259 0.030 Uiso 1 1 calc R . . C41 C -0.19522(17) 0.5747(3) -0.0169(2) 0.0257(10) Uani 1 1 d U . . H41 H -0.2157 0.5516 -0.0004 0.031 Uiso 1 1 calc R . . C42 C -0.18063(17) 0.5342(3) -0.0574(2) 0.0240(10) Uani 1 1 d U . . C43 C -0.15043(17) 0.5694(3) -0.0809(2) 0.0238(10) Uani 1 1 d U . . H43 H -0.1413 0.5435 -0.1101 0.029 Uiso 1 1 calc R . . C44 C -0.13361(16) 0.6422(3) -0.0618(2) 0.0216(10) Uani 1 1 d U . . H44 H -0.1117 0.6643 -0.0763 0.026 Uiso 1 1 calc R . . C45 C -0.19625(17) 0.4540(3) -0.0740(2) 0.0238(10) Uani 1 1 d U . . C46 C -0.08465(16) 0.7602(3) 0.0475(2) 0.0188(9) Uani 1 1 d U . . C47 C -0.06121(16) 0.6870(3) 0.0714(2) 0.0194(9) Uani 1 1 d U . . C48 C -0.07669(16) 0.6376(3) 0.1067(2) 0.0230(10) Uani 1 1 d U . . H48 H -0.1019 0.6521 0.1178 0.028 Uiso 1 1 calc R . . C49 C -0.05570(17) 0.5681(3) 0.1256(2) 0.0278(11) Uani 1 1 d U . . H49 H -0.0669 0.5359 0.1495 0.033 Uiso 1 1 calc R . . C50 C -0.01852(17) 0.5437(3) 0.1104(2) 0.0256(10) Uani 1 1 d U D . C51 C -0.00280(18) 0.5932(3) 0.0763(2) 0.0281(11) Uani 1 1 d U . . H51 H 0.0227 0.5787 0.0658 0.034 Uiso 1 1 calc R . . C52 C -0.02309(17) 0.6631(3) 0.0571(2) 0.0234(10) Uani 1 1 d U . . H52 H -0.0112 0.6956 0.0341 0.028 Uiso 1 1 calc R . . C53 C 0.00191(19) 0.4644(3) 0.1292(3) 0.0337(11) Uani 1 1 d U . . C54 C -0.0349(3) 0.4031(5) 0.0916(4) 0.0437(19) Uani 0.744(7) 1 d PU D 1 H54B H -0.0424 0.4122 0.0482 0.066 Uiso 0.744(7) 1 calc PR D 1 H54C H -0.0626 0.4078 0.1017 0.066 Uiso 0.744(7) 1 calc PR D 1 H54A H -0.0222 0.3517 0.1017 0.066 Uiso 0.744(7) 1 calc PR D 1 C54A C -0.0166(9) 0.4265(13) 0.1750(10) 0.034(3) Uani 0.256(7) 1 d PU D 2 H54E H -0.0494 0.4170 0.1556 0.051 Uiso 0.256(7) 1 calc PR D 2 H54F H -0.0114 0.4603 0.2098 0.051 Uiso 0.256(7) 1 calc PR D 2 H54D H -0.0007 0.3781 0.1887 0.051 Uiso 0.256(7) 1 calc PR D 2 C55 C 0.0136(3) 0.4490(5) 0.1945(4) 0.0403(18) Uani 0.744(7) 1 d PU D 1 H55B H -0.0139 0.4527 0.2050 0.060 Uiso 0.744(7) 1 calc PR D 1 H55C H 0.0361 0.4864 0.2180 0.060 Uiso 0.744(7) 1 calc PR D 1 H55A H 0.0265 0.3977 0.2038 0.060 Uiso 0.744(7) 1 calc PR D 1 C55A C 0.0548(8) 0.4836(13) 0.1760(11) 0.039(3) Uani 0.256(7) 1 d PU D 2 H55F H 0.0533 0.5094 0.2121 0.059 Uiso 0.256(7) 1 calc PR D 2 H55E H 0.0700 0.5168 0.1556 0.059 Uiso 0.256(7) 1 calc PR D 2 H55D H 0.0720 0.4361 0.1878 0.059 Uiso 0.256(7) 1 calc PR D 2 C56 C 0.0441(3) 0.4485(5) 0.1116(4) 0.0392(17) Uani 0.744(7) 1 d PU D 1 H56C H 0.0690 0.4828 0.1341 0.059 Uiso 0.744(7) 1 calc PR D 1 H56B H 0.0363 0.4572 0.0681 0.059 Uiso 0.744(7) 1 calc PR D 1 H56A H 0.0538 0.3956 0.1212 0.059 Uiso 0.744(7) 1 calc PR D 1 C56A C 0.0018(8) 0.4235(13) 0.0806(11) 0.039(3) Uani 0.256(7) 1 d PU D 2 H56D H 0.0152 0.3733 0.0938 0.059 Uiso 0.256(7) 1 calc PR D 2 H56F H 0.0197 0.4503 0.0601 0.059 Uiso 0.256(7) 1 calc PR D 2 H56E H -0.0297 0.4173 0.0526 0.059 Uiso 0.256(7) 1 calc PR D 2 C57 C -0.3644(2) 0.3789(4) -0.0738(3) 0.0514(16) Uani 1 1 d U . . H57B H -0.3405 0.4158 -0.0723 0.077 Uiso 1 1 calc R . . H57C H -0.3908 0.3868 -0.1108 0.077 Uiso 1 1 calc R . . H57A H -0.3526 0.3271 -0.0734 0.077 Uiso 1 1 calc R . . C58 C -0.4135(2) 0.4473(4) -0.0282(3) 0.0459(15) Uani 1 1 d U . . H58B H -0.4415 0.4324 -0.0610 0.069 Uiso 1 1 calc R . . H58A H -0.4029 0.4966 -0.0378 0.069 Uiso 1 1 calc R . . H58C H -0.4196 0.4514 0.0096 0.069 Uiso 1 1 calc R . . C59 C -0.3573(2) 0.3584(4) 0.0301(3) 0.0413(13) Uani 1 1 d U . . H59 H -0.3679 0.3702 0.0622 0.050 Uiso 1 1 calc R . . C60 C -0.28067(17) 0.4708(3) 0.0731(2) 0.0256(10) Uani 1 1 d U . . C61 C -0.20489(17) 0.1889(3) -0.1061(2) 0.0257(11) Uani 1 1 d U . . C65 C -0.1225(4) 0.3475(6) -0.1685(5) 0.100(3) Uani 1 1 d DU . . H65A H -0.0926 0.3222 -0.1495 0.120 Uiso 1 1 calc R . . H65B H -0.1229 0.3958 -0.1472 0.120 Uiso 1 1 calc R . . C66 C -0.1336(5) 0.3611(8) -0.2390(6) 0.145(4) Uani 1 1 d DU . . H66A H -0.1066 0.3489 -0.2492 0.218 Uiso 1 1 calc R . . H66C H -0.1421 0.4145 -0.2489 0.218 Uiso 1 1 calc R . . H66B H -0.1590 0.3281 -0.2623 0.218 Uiso 1 1 calc R . . C67 C -0.26647(19) 0.1614(3) 0.1028(2) 0.0263(10) Uani 1 1 d U . . C68 C -0.29555(17) 0.0922(3) 0.0777(2) 0.0218(10) Uani 1 1 d U . . C69 C -0.28053(17) 0.0384(3) 0.0457(2) 0.0207(10) Uani 1 1 d U . . H69 H -0.2519 0.0450 0.0407 0.025 Uiso 1 1 calc R . . C70 C -0.30709(16) -0.0248(3) 0.0210(2) 0.0197(9) Uani 1 1 d U . . H70 H -0.2963 -0.0613 -0.0004 0.024 Uiso 1 1 calc R . . C71 C -0.34987(16) -0.0356(3) 0.02727(19) 0.0187(9) Uani 1 1 d U . . C72 C -0.36465(18) 0.0186(3) 0.0588(2) 0.0249(10) Uani 1 1 d U . . H72 H -0.3935 0.0125 0.0634 0.030 Uiso 1 1 calc R . . C73 C -0.33791(17) 0.0819(3) 0.0841(2) 0.0250(10) Uani 1 1 d U . . H73 H -0.3486 0.1184 0.1057 0.030 Uiso 1 1 calc R . . C74 C -0.37603(16) -0.1073(3) 0.0024(2) 0.0189(9) Uani 1 1 d U . . C75 C -0.41971(16) -0.1042(3) -0.0430(2) 0.0183(9) Uani 1 1 d U . . C76 C -0.44139(16) -0.0291(3) -0.0670(2) 0.0205(9) Uani 1 1 d U . . C77 C -0.48275(16) -0.0083(3) -0.0606(2) 0.0217(10) Uani 1 1 d U . . H77 H -0.4976 -0.0430 -0.0428 0.026 Uiso 1 1 calc R . . C78 C -0.50217(17) 0.0626(3) -0.0799(2) 0.0244(10) Uani 1 1 d U . . H78 H -0.5300 0.0756 -0.0747 0.029 Uiso 1 1 calc R . . C79 C -0.48176(17) 0.1151(3) -0.1069(2) 0.0255(10) Uani 1 1 d U . . C80 C -0.44180(17) 0.0924(3) -0.1154(2) 0.0265(11) Uani 1 1 d U . . H80 H -0.4277 0.1260 -0.1350 0.032 Uiso 1 1 calc R . . C81 C -0.42194(18) 0.0218(3) -0.0959(2) 0.0261(10) Uani 1 1 d U . . H81 H -0.3946 0.0082 -0.1024 0.031 Uiso 1 1 calc R . . C82 C -0.50102(19) 0.1947(3) -0.1248(2) 0.0311(11) Uani 1 1 d U . . C83 C -0.5111(2) 0.2077(3) -0.1928(2) 0.0376(13) Uani 1 1 d U . . H83A H -0.4827 0.2033 -0.2012 0.056 Uiso 1 1 calc R . . H83C H -0.5240 0.2587 -0.2041 0.056 Uiso 1 1 calc R . . H83B H -0.5329 0.1695 -0.2162 0.056 Uiso 1 1 calc R . . C84 C -0.4650(2) 0.2536(3) -0.0884(3) 0.0459(15) Uani 1 1 d U . . H84C H -0.4760 0.3052 -0.1018 0.069 Uiso 1 1 calc R . . H84A H -0.4362 0.2447 -0.0952 0.069 Uiso 1 1 calc R . . H84B H -0.4600 0.2484 -0.0453 0.069 Uiso 1 1 calc R . . C85 C -0.5453(2) 0.2095(3) -0.1119(3) 0.0379(13) Uani 1 1 d U . . H85C H -0.5558 0.2616 -0.1242 0.057 Uiso 1 1 calc R . . H85A H -0.5394 0.2033 -0.0686 0.057 Uiso 1 1 calc R . . H85B H -0.5688 0.1732 -0.1348 0.057 Uiso 1 1 calc R . . C86 C -0.44296(16) -0.1721(3) -0.0659(2) 0.0188(9) Uani 1 1 d U . . C87 C -0.49021(16) -0.1716(3) -0.1119(2) 0.0183(9) Uani 1 1 d U . . C88 C -0.52693(17) -0.1950(3) -0.0957(2) 0.0222(10) Uani 1 1 d U . . H88 H -0.5219 -0.2085 -0.0550 0.027 Uiso 1 1 calc R . . C89 C -0.57060(16) -0.1988(3) -0.1380(2) 0.0225(10) Uani 1 1 d U . . H89 H -0.5953 -0.2133 -0.1258 0.027 Uiso 1 1 calc R . . C90 C -0.57853(16) -0.1812(3) -0.1987(2) 0.0231(10) Uani 1 1 d U . . C91 C -0.54183(17) -0.1586(3) -0.2150(2) 0.0253(10) Uani 1 1 d U . . H91 H -0.5467 -0.1472 -0.2561 0.030 Uiso 1 1 calc R . . C92 C -0.49840(16) -0.1524(3) -0.1725(2) 0.0212(10) Uani 1 1 d U . . H92 H -0.4740 -0.1351 -0.1843 0.025 Uiso 1 1 calc R . . C93 C -0.62613(17) -0.1862(3) -0.2439(2) 0.0274(11) Uani 1 1 d U . . C94 C -0.42239(15) -0.2432(3) -0.0454(2) 0.0180(9) Uani 1 1 d U . . C95 C -0.44822(16) -0.3139(3) -0.0724(2) 0.0197(9) Uani 1 1 d U . . C96 C -0.45584(17) -0.3329(3) -0.1324(2) 0.0222(10) Uani 1 1 d U . . H96 H -0.4415 -0.3042 -0.1548 0.027 Uiso 1 1 calc R . . C97 C -0.48409(17) -0.3930(3) -0.1597(2) 0.0233(10) Uani 1 1 d U . . H97 H -0.4888 -0.4046 -0.2008 0.028 Uiso 1 1 calc R . . C98 C -0.50582(16) -0.4371(3) -0.1287(2) 0.0200(9) Uani 1 1 d U . . C99 C -0.49627(17) -0.4197(3) -0.0681(2) 0.0232(10) Uani 1 1 d U . . H99 H -0.5095 -0.4497 -0.0451 0.028 Uiso 1 1 calc R . . C100 C -0.46783(16) -0.3596(3) -0.0404(2) 0.0225(10) Uani 1 1 d U . . H10 H -0.4617 -0.3497 0.0012 0.027 Uiso 1 1 calc R . . C101 C -0.54012(17) -0.4984(3) -0.1626(2) 0.0274(10) Uani 1 1 d U . . C102 C -0.5193(2) -0.5520(3) -0.1971(2) 0.0333(12) Uani 1 1 d U . . H10D H -0.4918 -0.5758 -0.1687 0.050 Uiso 1 1 calc R . . H10C H -0.5113 -0.5229 -0.2273 0.050 Uiso 1 1 calc R . . H10E H -0.5416 -0.5915 -0.2172 0.050 Uiso 1 1 calc R . . C103 C -0.5556(2) -0.5476(4) -0.1200(3) 0.0427(14) Uani 1 1 d U . . H10G H -0.5709 -0.5155 -0.0989 0.064 Uiso 1 1 calc R . . H10F H -0.5290 -0.5722 -0.0904 0.064 Uiso 1 1 calc R . . H10H H -0.5769 -0.5866 -0.1434 0.064 Uiso 1 1 calc R . . C104 C -0.5814(2) -0.4587(4) -0.2086(3) 0.0532(17) Uani 1 1 d U . . H10K H -0.6033 -0.4971 -0.2317 0.080 Uiso 1 1 calc R . . H10I H -0.5713 -0.4280 -0.2362 0.080 Uiso 1 1 calc R . . H10J H -0.5960 -0.4256 -0.1873 0.080 Uiso 1 1 calc R . . C105 C -0.37901(15) -0.2463(3) -0.0012(2) 0.0175(9) Uani 1 1 d U . . C106 C -0.35583(16) -0.3210(3) 0.0181(2) 0.0195(9) Uani 1 1 d U . . C107 C -0.33687(17) -0.3579(3) -0.0200(2) 0.0235(10) Uani 1 1 d U . . H10L H -0.3406 -0.3367 -0.0584 0.028 Uiso 1 1 calc R . . C108 C -0.31263(17) -0.4252(3) -0.0020(2) 0.0248(10) Uani 1 1 d U . . H10M H -0.2994 -0.4493 -0.0279 0.030 Uiso 1 1 calc R . . C109 C -0.30762(16) -0.4571(3) 0.0534(2) 0.0206(10) Uani 1 1 d U . . C110 C -0.32801(16) -0.4227(3) 0.0906(2) 0.0213(10) Uani 1 1 d U . . H11A H -0.3259 -0.4458 0.1278 0.026 Uiso 1 1 calc R . . C111 C -0.35140(16) -0.3545(3) 0.0733(2) 0.0214(10) Uani 1 1 d U . . H11B H -0.3645 -0.3306 0.0994 0.026 Uiso 1 1 calc R . . C112 C -0.35608(15) -0.1783(3) 0.0240(2) 0.0178(9) Uani 1 1 d U . . C113 C -0.30958(16) -0.1805(3) 0.0726(2) 0.0187(9) Uani 1 1 d U . . C114 C -0.30254(17) -0.1493(3) 0.1295(2) 0.0220(10) Uani 1 1 d U . . H11C H -0.3281 -0.1348 0.1399 0.026 Uiso 1 1 calc R . . C115 C -0.25848(17) -0.1393(3) 0.1711(2) 0.0263(11) Uani 1 1 d U . . H11D H -0.2545 -0.1183 0.2097 0.032 Uiso 1 1 calc R . . C116 C -0.21979(17) -0.1599(3) 0.1571(2) 0.0272(11) Uani 1 1 d U C . C117 C -0.22737(17) -0.1954(3) 0.1019(2) 0.0251(10) Uani 1 1 d U . . H11E H -0.2021 -0.2126 0.0920 0.030 Uiso 1 1 calc R . . C118 C -0.27182(16) -0.2063(3) 0.0606(2) 0.0230(10) Uani 1 1 d U . . H11F H -0.2761 -0.2318 0.0236 0.028 Uiso 1 1 calc R . . C119 C -0.17212(19) -0.1391(4) 0.2000(3) 0.0390(12) Uani 1 1 d U . . C120 C -0.1646(4) -0.1770(10) 0.2633(5) 0.041(2) Uani 0.66(3) 1 d PU C 1 H12J H -0.1882 -0.1590 0.2786 0.061 Uiso 0.66(3) 1 calc PR C 1 H12H H -0.1344 -0.1630 0.2919 0.061 Uiso 0.66(3) 1 calc PR C 1 H12I H -0.1666 -0.2325 0.2588 0.061 Uiso 0.66(3) 1 calc PR C 1 C121 C -0.1343(6) -0.1658(9) 0.1805(8) 0.041(3) Uani 0.66(3) 1 d PU C 1 H12L H -0.1050 -0.1509 0.2107 0.062 Uiso 0.66(3) 1 calc PR C 1 H12K H -0.1374 -0.1427 0.1415 0.062 Uiso 0.66(3) 1 calc PR C 1 H12M H -0.1356 -0.2214 0.1764 0.062 Uiso 0.66(3) 1 calc PR C 1 C122 C -0.1685(4) -0.0537(7) 0.2077(7) 0.048(3) Uani 0.66(3) 1 d PU C 1 H12N H -0.1757 -0.0295 0.1680 0.072 Uiso 0.66(3) 1 calc PR C 1 H12O H -0.1374 -0.0401 0.2335 0.072 Uiso 0.66(3) 1 calc PR C 1 H12P H -0.1901 -0.0361 0.2265 0.072 Uiso 0.66(3) 1 calc PR C 1 C123 C -0.29743(19) 0.4819(3) 0.3749(2) 0.0300(11) Uani 1 1 d U . . H12V H -0.3201 0.5076 0.3882 0.045 Uiso 1 1 calc R . . H12T H -0.2953 0.5080 0.3394 0.045 Uiso 1 1 calc R . . H12U H -0.2676 0.4831 0.4076 0.045 Uiso 1 1 calc R . . C124 C -0.3149(2) 0.3539(3) 0.4070(3) 0.0352(12) Uani 1 1 d U . . H12W H -0.3247 0.3030 0.3906 0.053 Uiso 1 1 calc R . . H12Y H -0.3375 0.3751 0.4228 0.053 Uiso 1 1 calc R . . H12X H -0.2852 0.3505 0.4396 0.053 Uiso 1 1 calc R . . C125 C -0.31604(19) 0.3754(3) 0.3052(2) 0.0334(12) Uani 1 1 d U . . H12Z H -0.3236 0.3231 0.2976 0.040 Uiso 1 1 calc R . . C126 C -0.2392(3) 0.5386(6) 0.2454(4) 0.041(2) Uani 0.643(7) 1 d PDU B 1 H12C H -0.2720 0.5491 0.2280 0.061 Uiso 0.643(7) 1 calc PR B 1 H12B H -0.2270 0.5587 0.2866 0.061 Uiso 0.643(7) 1 calc PR B 1 H12A H -0.2341 0.4835 0.2461 0.061 Uiso 0.643(7) 1 calc PR B 1 C127 C -0.2224(3) 0.6563(5) 0.1973(4) 0.040(2) Uani 0.643(7) 1 d PDU B 1 H12E H -0.2546 0.6669 0.1740 0.060 Uiso 0.643(7) 1 calc PR B 1 H12D H -0.2034 0.6729 0.1743 0.060 Uiso 0.643(7) 1 calc PR B 1 H12F H -0.2134 0.6839 0.2358 0.060 Uiso 0.643(7) 1 calc PR B 1 C128 C -0.1934(3) 0.5359(6) 0.1819(4) 0.0398(18) Uani 0.643(7) 1 d PDU B 1 H12 H -0.1925 0.4823 0.1875 0.048 Uiso 0.643(7) 1 calc PR B 1 C129 C -0.3931(4) 0.9836(7) 0.2930(5) 0.070(3) Uani 0.739(7) 1 d PDU A 1 H12R H -0.3831 0.9557 0.3314 0.106 Uiso 0.739(7) 1 calc PR A 1 H12Q H -0.4187 0.9565 0.2634 0.106 Uiso 0.739(7) 1 calc PR A 1 H12S H -0.4029 1.0348 0.2993 0.106 Uiso 0.739(7) 1 calc PR A 1 C130 C -0.3647(5) 0.9925(7) 0.2070(5) 0.074(3) Uani 0.739(7) 1 d PDU A 1 H13I H -0.3833 1.0374 0.1900 0.111 Uiso 0.739(7) 1 calc PR A 1 H13H H -0.3811 0.9465 0.1876 0.111 Uiso 0.739(7) 1 calc PR A 1 H13G H -0.3357 0.9960 0.1998 0.111 Uiso 0.739(7) 1 calc PR A 1 C131 C -0.3126(4) 0.9996(6) 0.3124(5) 0.069(2) Uani 0.739(7) 1 d PDU A 1 H13J H -0.2879 1.0049 0.2981 0.083 Uiso 0.739(7) 1 calc PR A 1 C132 C -0.1246(4) 0.3007(8) 0.0305(6) 0.116(3) Uani 1 1 d DU . . H13 H -0.1182 0.3476 0.0151 0.139 Uiso 1 1 calc R . . C133 C -0.0765(5) 0.2287(10) -0.0110(7) 0.162(5) Uani 1 1 d DU . . H13B H -0.0434 0.2374 0.0057 0.242 Uiso 1 1 calc R . . H13C H -0.0903 0.2640 -0.0446 0.242 Uiso 1 1 calc R . . H13A H -0.0825 0.1762 -0.0257 0.242 Uiso 1 1 calc R . . C134 C -0.0961(6) 0.2019(10) 0.0916(7) 0.173(5) Uani 1 1 d DU . . H13F H -0.1197 0.2248 0.1044 0.259 Uiso 1 1 calc R . . H13E H -0.0662 0.2079 0.1237 0.259 Uiso 1 1 calc R . . H13D H -0.1026 0.1476 0.0834 0.259 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co1 0.0199(4) 0.0187(4) 0.0267(4) -0.0018(3) 0.0024(3) -0.0015(3) Co2 0.0175(3) 0.0139(3) 0.0202(3) 0.0021(2) 0.0028(3) -0.0003(3) Co3 0.0220(4) 0.0246(4) 0.0211(3) -0.0011(3) 0.0036(3) -0.0042(3) O1 0.045(2) 0.0242(18) 0.0313(19) -0.0051(15) 0.0198(17) -0.0060(17) O2 0.033(2) 0.030(2) 0.050(2) -0.0182(17) 0.0195(18) -0.0100(17) O3 0.037(2) 0.0239(18) 0.0329(19) 0.0057(15) 0.0165(16) 0.0080(16) O4 0.0301(19) 0.0218(17) 0.0287(18) 0.0062(14) 0.0096(15) 0.0071(15) O5 0.026(2) 0.059(3) 0.0257(19) 0.0103(17) 0.0020(15) -0.0035(18) O6 0.0201(18) 0.043(2) 0.0315(19) 0.0129(16) 0.0028(15) -0.0011(17) O7 0.0299(19) 0.0235(18) 0.0257(17) 0.0012(14) 0.0038(15) -0.0007(15) O8 0.049(2) 0.028(2) 0.0293(19) -0.0056(16) -0.0025(17) 0.0106(18) O9 0.0232(18) 0.0266(19) 0.0242(17) 0.0005(14) 0.0047(14) -0.0025(15) O10 0.0242(19) 0.052(2) 0.0228(18) -0.0025(16) 0.0019(15) 0.0045(18) O11 0.031(2) 0.038(2) 0.0237(18) 0.0037(16) -0.0039(15) 0.0009(17) O12 0.027(2) 0.062(3) 0.040(2) -0.0010(19) 0.0040(18) 0.0014(19) O13 0.029(2) 0.040(2) 0.0312(19) -0.0011(16) 0.0078(16) -0.0036(17) O14 0.0205(17) 0.0230(17) 0.0272(17) 0.0054(14) 0.0077(14) 0.0022(14) O15 0.0160(16) 0.051(2) 0.0108(15) -0.0005(14) 0.0041(12) -0.0040(16) O16 0.030(2) 0.041(2) 0.0247(18) -0.0124(16) 0.0100(15) -0.0069(17) O17 0.0214(18) 0.036(2) 0.0256(18) 0.0020(15) 0.0033(14) -0.0003(16) O18 0.039(2) 0.055(3) 0.041(2) -0.010(2) 0.0079(18) -0.022(2) O19 0.035(2) 0.0266(18) 0.0227(17) -0.0068(14) 0.0112(15) -0.0105(16) O20 0.036(2) 0.044(2) 0.096(3) -0.024(2) 0.035(2) -0.013(2) O21 0.041(2) 0.045(2) 0.0287(19) -0.0044(17) 0.0107(17) 0.0057(19) O22 0.085(4) 0.043(3) 0.044(3) -0.004(3) 0.023(3) -0.009(3) O22A 0.109(8) 0.094(8) 0.099(8) -0.006(7) 0.029(7) -0.004(7) O23 0.044(2) 0.0261(19) 0.0294(18) -0.0025(15) 0.0173(16) -0.0079(17) O24 0.054(4) 0.041(4) 0.045(4) -0.007(3) 0.012(3) -0.003(3) O24A 0.058(5) 0.046(6) 0.047(5) -0.002(5) 0.012(4) -0.004(5) O25 0.035(2) 0.072(3) 0.077(3) 0.015(3) 0.021(2) 0.018(2) N1 0.030(2) 0.044(3) 0.029(2) -0.0016(19) 0.0077(18) 0.001(2) N3 0.030(2) 0.026(2) 0.027(2) -0.0033(17) 0.0067(17) 0.0046(18) N4 0.042(4) 0.034(3) 0.032(3) -0.002(3) 0.012(3) -0.006(3) N4A 0.043(4) 0.035(4) 0.038(4) -0.001(4) 0.013(4) -0.005(4) N5 0.077(4) 0.056(3) 0.061(4) -0.006(3) 0.032(3) -0.004(3) N5A 0.083(5) 0.063(4) 0.067(4) -0.006(4) 0.025(4) -0.001(4) N6 0.137(5) 0.132(5) 0.129(5) -0.010(5) 0.055(4) 0.017(4) C0AA 0.046(4) 0.037(4) 0.039(4) -0.003(4) 0.009(3) -0.007(4) C1 0.026(2) 0.037(3) 0.028(2) 0.002(2) 0.003(2) -0.001(2) C1AA 0.049(6) 0.041(5) 0.044(5) -0.004(5) 0.013(5) -0.002(5) C2 0.019(2) 0.027(2) 0.023(2) -0.0004(19) 0.0010(18) 0.003(2) C2AA 0.047(5) 0.044(5) 0.043(5) -0.003(5) 0.008(4) -0.003(5) C3 0.018(2) 0.030(2) 0.026(2) 0.001(2) 0.0058(18) -0.003(2) C3AA 0.086(6) 0.074(6) 0.077(6) -0.005(5) 0.032(5) -0.002(5) C4 0.022(2) 0.028(2) 0.018(2) 0.0003(18) 0.0054(18) 0.000(2) C4AA 0.077(5) 0.056(4) 0.061(4) -0.005(4) 0.028(4) -0.003(4) C5 0.019(2) 0.019(2) 0.018(2) -0.0036(17) 0.0007(17) -0.0010(18) C5AA 0.081(6) 0.061(5) 0.068(5) -0.003(5) 0.024(5) 0.002(5) C6 0.022(2) 0.023(2) 0.022(2) 0.0035(18) 0.0044(18) 0.0016(19) C6AA 0.028(5) 0.043(7) 0.036(5) 0.001(6) 0.005(4) -0.002(6) C7 0.022(2) 0.027(2) 0.020(2) 0.0025(19) 0.0016(18) 0.004(2) C7AA 0.037(6) 0.054(6) 0.043(6) -0.002(6) 0.001(5) -0.009(5) C8 0.014(2) 0.018(2) 0.018(2) -0.0004(16) 0.0016(17) -0.0001(17) C8AA 0.030(5) 0.047(6) 0.032(5) 0.000(6) -0.002(4) -0.006(6) C9 0.017(2) 0.016(2) 0.0166(19) -0.0014(16) 0.0027(17) -0.0014(18) C10 0.016(2) 0.013(2) 0.020(2) -0.0014(16) 0.0021(17) 0.0020(17) C11 0.028(2) 0.021(2) 0.020(2) -0.0048(18) 0.0028(19) -0.004(2) C12 0.034(3) 0.028(2) 0.022(2) -0.0033(19) 0.009(2) -0.008(2) C13 0.029(2) 0.021(2) 0.026(2) -0.0070(19) 0.0072(19) -0.008(2) C14 0.028(2) 0.021(2) 0.017(2) -0.0062(18) 0.0052(18) -0.005(2) C15 0.023(2) 0.020(2) 0.018(2) -0.0026(17) 0.0048(18) -0.0006(19) C16 0.045(3) 0.035(3) 0.036(2) -0.011(2) 0.016(2) -0.019(2) C17 0.057(4) 0.044(3) 0.048(3) -0.013(3) 0.024(3) -0.025(3) C18 0.042(3) 0.061(4) 0.052(3) -0.010(3) 0.004(3) -0.025(3) C19 0.068(4) 0.042(3) 0.049(3) -0.023(3) 0.025(3) -0.028(3) C20 0.017(2) 0.016(2) 0.020(2) -0.0005(17) 0.0038(17) 0.0004(18) C21 0.013(2) 0.017(2) 0.021(2) -0.0028(17) -0.0012(17) -0.0005(18) C22 0.021(2) 0.024(2) 0.024(2) -0.0034(19) 0.0016(18) -0.002(2) C23 0.025(2) 0.023(2) 0.021(2) 0.0028(18) 0.0025(18) 0.000(2) C24 0.017(2) 0.023(2) 0.030(2) -0.0004(19) -0.0006(19) -0.002(2) C25 0.023(2) 0.023(2) 0.027(2) -0.0066(19) 0.0075(19) 0.002(2) C26 0.018(2) 0.026(2) 0.024(2) -0.0041(19) 0.0021(18) 0.001(2) C27 0.016(2) 0.018(2) 0.0154(19) -0.0023(16) 0.0029(17) 0.0004(17) C28 0.016(2) 0.018(2) 0.020(2) -0.0006(17) 0.0003(17) -0.0008(18) C29 0.020(2) 0.024(2) 0.020(2) -0.0027(18) 0.0012(18) 0.002(2) C30 0.024(2) 0.025(2) 0.020(2) -0.0052(18) 0.0027(18) 0.001(2) C31 0.017(2) 0.018(2) 0.023(2) -0.0015(18) 0.0013(18) -0.0033(18) C32 0.019(2) 0.019(2) 0.023(2) -0.0010(18) 0.0046(18) 0.0012(19) C33 0.019(2) 0.021(2) 0.020(2) -0.0011(18) 0.0025(18) -0.0024(19) C34 0.022(2) 0.027(2) 0.025(2) -0.0024(19) -0.0007(18) -0.001(2) C35 0.023(3) 0.046(3) 0.028(3) 0.003(2) -0.002(2) 0.002(2) C36 0.015(2) 0.038(3) 0.035(3) -0.002(2) 0.001(2) -0.005(2) C37 0.029(3) 0.028(3) 0.039(3) -0.011(2) -0.005(2) -0.004(2) C38 0.017(2) 0.016(2) 0.019(2) -0.0032(17) 0.0041(17) -0.0009(18) C39 0.016(2) 0.018(2) 0.018(2) -0.0022(17) -0.0004(17) -0.0011(18) C40 0.025(2) 0.023(2) 0.028(2) -0.0067(19) 0.0100(19) -0.002(2) C41 0.027(2) 0.024(2) 0.027(2) -0.0029(19) 0.011(2) -0.002(2) C42 0.025(2) 0.022(2) 0.022(2) -0.0035(18) 0.0048(18) -0.003(2) C43 0.025(2) 0.022(2) 0.024(2) -0.0084(19) 0.0090(19) -0.005(2) C44 0.021(2) 0.020(2) 0.024(2) -0.0024(18) 0.0083(18) -0.0046(19) C45 0.024(2) 0.022(2) 0.024(2) -0.0003(18) 0.0057(18) -0.0001(19) C46 0.017(2) 0.017(2) 0.021(2) 0.0004(17) 0.0040(17) 0.0017(18) C47 0.015(2) 0.019(2) 0.019(2) -0.0003(17) -0.0005(17) 0.0026(18) C48 0.018(2) 0.021(2) 0.028(2) 0.0000(19) 0.0047(18) 0.0009(19) C49 0.026(2) 0.023(2) 0.032(2) 0.006(2) 0.008(2) -0.001(2) C50 0.022(2) 0.024(2) 0.027(2) 0.0034(19) 0.0034(19) 0.001(2) C51 0.024(2) 0.030(3) 0.030(2) 0.005(2) 0.009(2) 0.008(2) C52 0.023(2) 0.023(2) 0.024(2) 0.0054(19) 0.0067(19) 0.003(2) C53 0.035(2) 0.027(2) 0.040(2) 0.010(2) 0.014(2) 0.010(2) C54 0.044(4) 0.028(3) 0.053(4) -0.001(3) 0.009(3) 0.011(3) C54A 0.038(6) 0.029(6) 0.035(6) 0.008(5) 0.013(5) 0.008(5) C55 0.043(4) 0.037(4) 0.040(3) 0.008(3) 0.013(3) 0.011(3) C55A 0.040(5) 0.033(5) 0.044(5) 0.009(5) 0.013(4) 0.008(5) C56 0.039(3) 0.034(3) 0.045(3) 0.010(3) 0.016(3) 0.017(3) C56A 0.041(5) 0.029(5) 0.046(5) 0.005(5) 0.014(4) 0.009(5) C57 0.050(4) 0.062(4) 0.041(3) -0.003(3) 0.014(3) 0.003(3) C58 0.032(3) 0.051(3) 0.047(3) -0.002(3) 0.006(3) 0.004(3) C59 0.034(3) 0.050(3) 0.037(3) -0.004(2) 0.008(2) -0.001(3) C60 0.027(2) 0.024(2) 0.026(2) 0.0013(19) 0.0090(19) 0.000(2) C61 0.026(2) 0.024(2) 0.022(2) -0.0035(19) 0.0023(19) -0.005(2) C65 0.085(5) 0.082(5) 0.142(6) -0.017(5) 0.051(4) -0.008(4) C66 0.145(7) 0.118(6) 0.165(7) 0.009(6) 0.046(6) -0.008(6) C67 0.038(3) 0.018(2) 0.023(2) -0.0038(18) 0.011(2) -0.004(2) C68 0.030(2) 0.014(2) 0.018(2) 0.0031(17) 0.0048(18) 0.0003(19) C69 0.025(2) 0.016(2) 0.018(2) 0.0000(17) 0.0038(18) 0.0015(19) C70 0.022(2) 0.017(2) 0.017(2) -0.0025(17) 0.0047(17) 0.0009(19) C71 0.021(2) 0.016(2) 0.0154(19) 0.0017(17) 0.0017(17) 0.0000(18) C72 0.026(2) 0.022(2) 0.025(2) 0.0000(19) 0.0071(19) 0.001(2) C73 0.032(3) 0.021(2) 0.024(2) -0.0020(19) 0.013(2) 0.002(2) C74 0.020(2) 0.016(2) 0.019(2) 0.0001(17) 0.0050(17) 0.0021(18) C75 0.018(2) 0.017(2) 0.019(2) 0.0019(17) 0.0065(17) 0.0040(18) C76 0.021(2) 0.017(2) 0.019(2) 0.0013(17) 0.0022(17) 0.0053(18) C77 0.022(2) 0.019(2) 0.022(2) 0.0044(18) 0.0052(18) 0.0072(19) C78 0.024(2) 0.025(2) 0.021(2) 0.0036(19) 0.0038(18) 0.009(2) C79 0.027(2) 0.020(2) 0.024(2) 0.0010(18) 0.0026(19) 0.003(2) C80 0.024(2) 0.022(2) 0.030(2) 0.005(2) 0.0058(19) -0.002(2) C81 0.025(2) 0.021(2) 0.030(2) 0.0025(19) 0.008(2) 0.001(2) C82 0.037(3) 0.019(2) 0.030(2) 0.0045(19) 0.002(2) 0.008(2) C83 0.047(3) 0.029(3) 0.032(3) 0.009(2) 0.008(2) 0.015(3) C84 0.056(4) 0.023(3) 0.046(3) -0.003(2) 0.003(3) 0.003(3) C85 0.044(3) 0.029(3) 0.036(3) 0.003(2) 0.007(2) 0.017(3) C86 0.017(2) 0.021(2) 0.017(2) 0.0010(17) 0.0042(17) -0.0001(18) C87 0.018(2) 0.014(2) 0.020(2) -0.0003(16) 0.0020(17) -0.0002(18) C88 0.026(2) 0.021(2) 0.018(2) 0.0014(18) 0.0048(18) 0.000(2) C89 0.019(2) 0.025(2) 0.023(2) 0.0031(18) 0.0059(18) 0.001(2) C90 0.018(2) 0.024(2) 0.022(2) 0.0030(18) 0.0000(18) 0.0010(19) C91 0.024(2) 0.030(2) 0.020(2) 0.0070(19) 0.0055(19) 0.002(2) C92 0.018(2) 0.026(2) 0.019(2) 0.0064(18) 0.0058(18) 0.0004(19) C93 0.022(2) 0.032(2) 0.026(2) 0.0050(19) 0.0041(19) -0.003(2) C94 0.018(2) 0.017(2) 0.018(2) 0.0009(17) 0.0045(17) 0.0009(18) C95 0.014(2) 0.018(2) 0.023(2) 0.0017(17) 0.0015(17) 0.0031(18) C96 0.023(2) 0.019(2) 0.023(2) -0.0018(18) 0.0074(19) -0.0019(19) C97 0.026(2) 0.022(2) 0.022(2) -0.0028(18) 0.0074(19) -0.005(2) C98 0.019(2) 0.017(2) 0.022(2) -0.0026(17) 0.0046(17) 0.0006(18) C99 0.028(2) 0.019(2) 0.023(2) -0.0014(18) 0.0105(19) -0.005(2) C100 0.023(2) 0.022(2) 0.020(2) -0.0038(18) 0.0037(18) -0.003(2) C101 0.024(2) 0.024(2) 0.033(2) -0.0055(19) 0.0087(19) -0.007(2) C102 0.038(3) 0.026(3) 0.034(3) -0.007(2) 0.009(2) -0.004(2) C103 0.047(3) 0.039(3) 0.046(3) -0.020(3) 0.020(3) -0.021(3) C104 0.034(3) 0.037(3) 0.064(4) -0.010(3) -0.013(3) 0.003(3) C105 0.018(2) 0.014(2) 0.021(2) 0.0016(17) 0.0073(17) 0.0022(17) C106 0.015(2) 0.016(2) 0.024(2) -0.0035(17) 0.0021(17) -0.0022(18) C107 0.024(2) 0.019(2) 0.025(2) 0.0045(18) 0.0058(19) 0.001(2) C108 0.026(2) 0.022(2) 0.025(2) -0.0010(19) 0.0073(19) -0.002(2) C109 0.017(2) 0.016(2) 0.025(2) 0.0025(18) 0.0018(18) -0.0012(18) C110 0.021(2) 0.018(2) 0.023(2) 0.0065(18) 0.0042(18) 0.0025(19) C111 0.021(2) 0.021(2) 0.022(2) 0.0010(18) 0.0077(18) 0.0003(19) C112 0.015(2) 0.017(2) 0.019(2) 0.0014(17) 0.0033(17) 0.0019(17) C113 0.016(2) 0.015(2) 0.020(2) 0.0030(17) -0.0003(17) 0.0026(17) C114 0.022(2) 0.019(2) 0.023(2) 0.0005(18) 0.0050(18) 0.0026(19) C115 0.029(2) 0.026(2) 0.019(2) 0.0011(19) 0.0018(19) 0.000(2) C116 0.022(2) 0.031(2) 0.024(2) 0.0063(19) 0.0018(19) 0.000(2) C117 0.021(2) 0.026(2) 0.026(2) 0.0076(19) 0.0060(19) 0.005(2) C118 0.022(2) 0.020(2) 0.023(2) 0.0020(18) 0.0027(18) 0.0016(19) C119 0.027(2) 0.051(3) 0.030(2) -0.001(2) -0.001(2) -0.003(2) C120 0.031(4) 0.053(6) 0.028(4) 0.003(4) -0.003(3) 0.004(5) C121 0.029(4) 0.050(6) 0.039(4) -0.001(5) 0.004(3) -0.003(5) C122 0.035(4) 0.056(4) 0.045(5) -0.006(4) 0.003(4) -0.014(4) C123 0.033(3) 0.026(3) 0.029(2) 0.000(2) 0.009(2) 0.001(2) C124 0.041(3) 0.028(3) 0.036(3) 0.004(2) 0.012(2) 0.002(2) C125 0.032(3) 0.033(3) 0.032(3) -0.005(2) 0.006(2) 0.005(2) C126 0.045(4) 0.039(4) 0.034(4) 0.003(4) 0.010(3) -0.005(4) C127 0.044(4) 0.031(4) 0.039(4) 0.001(3) 0.008(3) -0.006(3) C128 0.044(4) 0.038(4) 0.035(3) -0.006(3) 0.012(3) -0.008(3) C129 0.072(5) 0.064(5) 0.073(5) 0.004(4) 0.023(4) -0.003(4) C130 0.094(5) 0.064(4) 0.062(4) -0.003(4) 0.025(4) 0.007(4) C131 0.080(4) 0.061(4) 0.067(4) -0.006(3) 0.026(3) -0.008(4) C132 0.120(5) 0.112(5) 0.126(5) -0.003(5) 0.055(5) 0.024(5) C133 0.161(7) 0.161(7) 0.161(7) -0.007(6) 0.055(6) 0.012(6) C134 0.166(7) 0.160(7) 0.169(7) 0.010(6) 0.029(6) -0.007(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 Co1 O16 2.036(4) . ? Co1 O19 2.037(3) . ? Co1 O20 2.116(4) . ? Co1 O17 2.150(3) . ? Co1 O8 2.157(4) . ? Co1 O7 2.225(4) . ? Co2 O10 2.014(4) . ? Co2 O4 2.051(3) . ? Co2 O1 2.057(4) . ? Co2 O9 2.114(3) . ? Co2 O13 2.196(4) . ? Co2 O14 2.204(3) . ? Co3 O3 2.031(4) . ? Co3 O23 2.032(4) . ? Co3 O15 2.070(3) . ? Co3 O25 2.087(5) . ? Co3 O18 2.093(3) . ? Co3 O14 2.133(3) . ? O1 C67 1.272(6) . ? O2 C67 1.242(6) . ? O3 C60 1.266(6) . ? O4 C60 1.260(6) . ? O5 C93 1.256(6) . ? O6 C93 1.257(6) . ? O7 C61 1.247(6) . ? O8 C61 1.256(6) . ? O9 H9A 0.8401 . ? O9 H9B 0.8397 . ? O10 H10A 0.8400 . ? O10 H10B 0.8401 . ? O11 C1 1.254(6) . ? O12 C1 1.270(7) . ? O13 C59 1.302(7) . ? O15 H15A 0.8402 . ? O15 H15B 0.8400 . ? O16 H16A 0.8398 . ? O16 H16B 0.8403 . ? O17 H17B 0.8400 . ? O17 H17A 0.8400 . ? O18 H18A 0.8385 . ? O18 H18B 0.8380 . ? O19 C45 1.268(6) . ? O20 C65 1.394(9) . ? O21 C125 1.242(7) . ? O22 C131 1.201(10) . ? O22A C3AA 1.311(18) . ? O23 C45 1.252(6) . ? O24 C128 1.257(13) . ? O24A C0AA 1.23(2) . ? O25 C132 1.147(11) . ? N1 C59 1.285(8) . ? N1 C57 1.454(8) . ? N1 C58 1.468(8) . ? N3 C125 1.330(7) . ? N3 C124 1.450(7) . ? N3 C123 1.460(7) . ? N4 C128 1.309(12) . ? N4 C126 1.441(11) . ? N4 C127 1.458(11) . ? N4A C0AA 1.316(16) . ? N4A C2AA 1.432(16) . ? N4A C1AA 1.464(16) . ? N5 C131 1.376(12) . ? N5 C130 1.431(11) . ? N5 C129 1.445(12) . ? N5A C3AA 1.354(18) . ? N5A C5AA 1.475(19) . ? N5A C4AA 1.485(18) . ? N6 C132 1.366(12) . ? N6 C133 1.422(13) . ? N6 C134 1.516(13) . ? C0AA H0A 0.9500 . ? C1 C2 1.501(7) . ? C1AA H1AA 0.9800 . ? C1AA H1AB 0.9800 . ? C1AA H1AC 0.9800 . ? C2 C7 1.389(7) . ? C2 C3 1.390(7) . ? C2AA H2AC 0.9800 . ? C2AA H2AB 0.9800 . ? C2AA H2AA 0.9800 . ? C3 C4 1.378(7) . ? C3 H3 0.9500 . ? C3AA H3A 0.9500 . ? C4 C5 1.392(7) . ? C4 H4 0.9500 . ? C4AA H4AA 0.9800 . ? C4AA H4AC 0.9800 . ? C4AA H4AB 0.9800 . ? C5 C6 1.393(7) . ? C5 C8 1.503(6) . ? C5AA H5AB 0.9800 . ? C5AA H5AC 0.9800 . ? C5AA H5AA 0.9800 . ? C6 C7 1.389(7) . ? C6 H6 0.9500 . ? C6AA C119 1.67(4) . ? C6AA H6AB 0.9800 . ? C6AA H6AA 0.9800 . ? C6AA H6AC 0.9800 . ? C7 H7 0.9500 . ? C7AA C119 1.59(3) . ? C7AA H7AB 0.9800 . ? C7AA H7AC 0.9800 . ? C7AA H7AA 0.9800 . ? C8 C9 1.403(6) . ? C8 C46 1.405(6) . ? C8AA C119 1.45(3) . ? C8AA H8AB 0.9800 . ? C8AA H8AA 0.9800 . ? C8AA H8AC 0.9800 . ? C9 C20 1.419(6) . ? C9 C10 1.492(6) . ? C10 C11 1.380(7) . ? C10 C15 1.402(6) . ? C11 C12 1.400(7) . ? C11 H11 0.9500 . ? C12 C13 1.392(7) . ? C12 H12G 0.9500 . ? C13 C14 1.403(7) . ? C13 C16 1.533(7) . ? C14 C15 1.380(7) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C16 C19 1.534(9) . ? C16 C18 1.540(10) . ? C16 C17 1.543(8) . ? C17 H17D 0.9800 . ? C17 H17C 0.9800 . ? C17 H17E 0.9800 . ? C18 H18C 0.9800 . ? C18 H18D 0.9800 . ? C18 H18E 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 C27 1.404(6) . ? C20 C21 1.494(6) . ? C21 C22 1.394(7) . ? C21 C26 1.402(7) . ? C22 C23 1.393(7) . ? C22 H22 0.9500 . ? C23 C24 1.385(7) . ? C23 H23 0.9500 . ? C24 C25 1.388(7) . ? C24 C61 1.517(7) 1_565 ? C25 C26 1.394(7) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C38 1.409(6) . ? C27 C28 1.510(6) . ? C28 C33 1.382(7) . ? C28 C29 1.393(6) . ? C29 C30 1.385(7) . ? C29 H29 0.9500 . ? C30 C31 1.406(7) . ? C30 H30 0.9500 . ? C31 C32 1.388(7) . ? C31 C34 1.534(6) . ? C32 C33 1.408(7) . ? C32 H32 0.9500 . ? C33 H33 0.9500 . ? C34 C37 1.527(7) . ? C34 C36 1.531(7) . ? C34 C35 1.541(7) . ? C35 H35A 0.9800 . ? C35 H35C 0.9800 . ? C35 H35B 0.9800 . ? C36 H36C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C37 H37B 0.9800 . ? C37 H37A 0.9800 . ? C37 H37C 0.9800 . ? C38 C46 1.403(6) . ? C38 C39 1.503(6) . ? C39 C40 1.383(7) . ? C39 C44 1.400(7) . ? C40 C41 1.395(7) . ? C40 H40 0.9500 . ? C41 C42 1.391(7) . ? C41 H41 0.9500 . ? C42 C43 1.397(7) . ? C42 C45 1.497(7) . ? C43 C44 1.397(7) . ? C43 H43 0.9500 . ? C44 H44 0.9500 . ? C46 C47 1.489(6) . ? C47 C48 1.400(7) . ? C47 C52 1.412(7) . ? C48 C49 1.385(7) . ? C48 H48 0.9500 . ? C49 C50 1.398(7) . ? C49 H49 0.9500 . ? C50 C51 1.388(7) . ? C50 C53 1.532(7) . ? C51 C52 1.382(7) . ? C51 H51 0.9500 . ? C52 H52 0.9500 . ? C53 C56A 1.35(2) . ? C53 C55 1.480(9) . ? C53 C56 1.543(9) . ? C53 C54A 1.55(2) . ? C53 C54 1.599(10) . ? C53 C55A 1.67(2) . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C54 H54A 0.9800 . ? C54A H54E 0.9800 . ? C54A H54F 0.9800 . ? C54A H54D 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C55 H55A 0.9800 . ? C55A H55F 0.9800 . ? C55A H55E 0.9800 . ? C55A H55D 0.9800 . ? C56 H56C 0.9800 . ? C56 H56B 0.9800 . ? C56 H56A 0.9800 . ? C56A H56D 0.9800 . ? C56A H56F 0.9800 . ? C56A H56E 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C57 H57A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58A 0.9800 . ? C58 H58C 0.9800 . ? C59 H59 0.9500 . ? C60 C109 1.501(7) 1_565 ? C61 C24 1.517(7) 1_545 ? C65 C66 1.596(13) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9800 . ? C66 H66C 0.9800 . ? C66 H66B 0.9800 . ? C67 C68 1.510(7) . ? C68 C69 1.391(7) . ? C68 C73 1.396(7) . ? C69 C70 1.386(7) . ? C69 H69 0.9500 . ? C70 C71 1.409(7) . ? C70 H70 0.9500 . ? C71 C72 1.385(7) . ? C71 C74 1.504(6) . ? C72 C73 1.393(7) . ? C72 H72 0.9500 . ? C73 H73 0.9500 . ? C74 C112 1.407(6) . ? C74 C75 1.412(6) . ? C75 C86 1.403(7) . ? C75 C76 1.499(6) . ? C76 C81 1.387(7) . ? C76 C77 1.403(7) . ? C77 C78 1.390(7) . ? C77 H77 0.9500 . ? C78 C79 1.397(7) . ? C78 H78 0.9500 . ? C79 C80 1.392(7) . ? C79 C82 1.521(7) . ? C80 C81 1.391(7) . ? C80 H80 0.9500 . ? C81 H81 0.9500 . ? C82 C85 1.539(8) . ? C82 C83 1.543(7) . ? C82 C84 1.549(8) . ? C83 H83A 0.9800 . ? C83 H83C 0.9800 . ? C83 H83B 0.9800 . ? C84 H84C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C85 H85C 0.9800 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C86 C94 1.409(6) . ? C86 C87 1.496(6) . ? C87 C88 1.393(7) . ? C87 C92 1.405(6) . ? C88 C89 1.382(7) . ? C88 H88 0.9500 . ? C89 C90 1.403(7) . ? C89 H89 0.9500 . ? C90 C91 1.390(7) . ? C90 C93 1.500(7) . ? C91 C92 1.381(7) . ? C91 H91 0.9500 . ? C92 H92 0.9500 . ? C94 C105 1.394(6) . ? C94 C95 1.496(6) . ? C95 C100 1.384(7) . ? C95 C96 1.394(7) . ? C96 C97 1.382(7) . ? C96 H96 0.9500 . ? C97 C98 1.395(7) . ? C97 H97 0.9500 . ? C98 C99 1.392(6) . ? C98 C101 1.532(7) . ? C99 C100 1.386(7) . ? C99 H99 0.9500 . ? C100 H10 0.9500 . ? C101 C103 1.529(8) . ? C101 C102 1.530(7) . ? C101 C104 1.532(8) . ? C102 H10D 0.9800 . ? C102 H10C 0.9800 . ? C102 H10E 0.9800 . ? C103 H10G 0.9800 . ? C103 H10F 0.9800 . ? C103 H10H 0.9800 . ? C104 H10K 0.9800 . ? C104 H10I 0.9800 . ? C104 H10J 0.9800 . ? C105 C112 1.413(6) . ? C105 C106 1.490(6) . ? C106 C111 1.392(7) . ? C106 C107 1.398(7) . ? C107 C108 1.387(7) . ? C107 H10L 0.9500 . ? C108 C109 1.382(7) . ? C108 H10M 0.9500 . ? C109 C110 1.392(7) . ? C109 C60 1.501(7) 1_545 ? C110 C111 1.387(7) . ? C110 H11A 0.9500 . ? C111 H11B 0.9500 . ? C112 C113 1.504(6) . ? C113 C118 1.384(7) . ? C113 C114 1.394(7) . ? C114 C115 1.396(7) . ? C114 H11C 0.9500 . ? C115 C116 1.409(7) . ? C115 H11D 0.9500 . ? C116 C117 1.390(7) . ? C116 C119 1.524(7) . ? C117 C118 1.404(7) . ? C117 H11E 0.9500 . ? C118 H11F 0.9500 . ? C119 C121 1.49(2) . ? C119 C122 1.509(14) . ? C119 C120 1.578(13) . ? C120 H12J 0.9800 . ? C120 H12H 0.9800 . ? C120 H12I 0.9800 . ? C121 H12L 0.9800 . ? C121 H12K 0.9800 . ? C121 H12M 0.9800 . ? C122 H12N 0.9800 . ? C122 H12O 0.9800 . ? C122 H12P 0.9800 . ? C123 H12V 0.9800 . ? C123 H12T 0.9800 . ? C123 H12U 0.9800 . ? C124 H12W 0.9800 . ? C124 H12Y 0.9800 . ? C124 H12X 0.9800 . ? C125 H12Z 0.9500 . ? C126 H12C 0.9800 . ? C126 H12B 0.9800 . ? C126 H12A 0.9800 . ? C127 H12E 0.9800 . ? C127 H12D 0.9800 . ? C127 H12F 0.9800 . ? C128 H12 0.9500 . ? C129 H12R 0.9800 . ? C129 H12Q 0.9800 . ? C129 H12S 0.9800 . ? C130 H13I 0.9800 . ? C130 H13H 0.9800 . ? C130 H13G 0.9800 . ? C131 H13J 0.9500 . ? C132 H13 0.9500 . ? C133 H13B 0.9800 . ? C133 H13C 0.9800 . ? C133 H13A 0.9800 . ? C134 H13F 0.9800 . ? C134 H13E 0.9800 . ? C134 H13D 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O16 Co1 O19 99.15(15) . . ? O16 Co1 O20 93.55(19) . . ? O19 Co1 O20 88.90(16) . . ? O16 Co1 O17 86.73(13) . . ? O19 Co1 O17 92.68(13) . . ? O20 Co1 O17 178.34(15) . . ? O16 Co1 O8 152.21(15) . . ? O19 Co1 O8 108.37(14) . . ? O20 Co1 O8 90.81(19) . . ? O17 Co1 O8 88.18(14) . . ? O16 Co1 O7 94.25(14) . . ? O19 Co1 O7 164.23(14) . . ? O20 Co1 O7 81.99(15) . . ? O17 Co1 O7 96.35(12) . . ? O8 Co1 O7 59.21(13) . . ? O10 Co2 O4 92.91(15) . . ? O10 Co2 O1 97.63(16) . . ? O4 Co2 O1 169.08(15) . . ? O10 Co2 O9 87.86(14) . . ? O4 Co2 O9 88.06(14) . . ? O1 Co2 O9 89.52(14) . . ? O10 Co2 O13 175.52(15) . . ? O4 Co2 O13 84.41(14) . . ? O1 Co2 O13 84.88(15) . . ? O9 Co2 O13 88.46(14) . . ? O10 Co2 O14 86.09(14) . . ? O4 Co2 O14 94.77(13) . . ? O1 Co2 O14 88.78(14) . . ? O9 Co2 O14 173.44(13) . . ? O13 Co2 O14 97.69(14) . . ? O3 Co3 O23 89.71(15) . . ? O3 Co3 O15 89.29(15) . . ? O23 Co3 O15 82.88(14) . . ? O3 Co3 O25 178.91(18) . . ? O23 Co3 O25 90.65(18) . . ? O15 Co3 O25 89.74(19) . . ? O3 Co3 O18 95.22(14) . . ? O23 Co3 O18 100.47(13) . . ? O15 Co3 O18 174.38(13) . . ? O25 Co3 O18 85.72(17) . . ? O3 Co3 O14 94.07(13) . . ? O23 Co3 O14 167.46(14) . . ? O15 Co3 O14 85.22(13) . . ? O25 Co3 O14 85.36(17) . . ? O18 Co3 O14 91.10(12) . . ? C67 O1 Co2 124.5(3) . . ? C60 O3 Co3 141.3(3) . . ? C60 O4 Co2 126.2(3) . . ? C61 O7 Co1 88.7(3) . . ? C61 O8 Co1 91.6(3) . . ? Co2 O9 H9A 108.3 . . ? Co2 O9 H9B 108.3 . . ? H9A O9 H9B 109.7 . . ? Co2 O10 H10A 125.1 . . ? Co2 O10 H10B 123.9 . . ? H10A O10 H10B 109.7 . . ? C59 O13 Co2 111.7(3) . . ? Co3 O14 Co2 116.47(15) . . ? Co3 O15 H15A 92.4 . . ? Co3 O15 H15B 92.9 . . ? H15A O15 H15B 109.5 . . ? Co1 O16 H16A 121.0 . . ? Co1 O16 H16B 121.0 . . ? H16A O16 H16B 108.5 . . ? Co1 O17 H17B 125.3 . . ? Co1 O17 H17A 125.1 . . ? H17B O17 H17A 109.5 . . ? Co3 O18 H18A 112.5 . . ? Co3 O18 H18B 137.9 . . ? H18A O18 H18B 108.3 . . ? C45 O19 Co1 120.0(3) . . ? C65 O20 Co1 131.8(5) . . ? C45 O23 Co3 155.4(4) . . ? C132 O25 Co3 134.2(8) . . ? C59 N1 C57 123.4(5) . . ? C59 N1 C58 120.4(5) . . ? C57 N1 C58 115.6(5) . . ? C125 N3 C124 121.2(5) . . ? C125 N3 C123 120.6(5) . . ? C124 N3 C123 117.9(4) . . ? C128 N4 C126 122.3(10) . . ? C128 N4 C127 118.4(9) . . ? C126 N4 C127 119.1(9) . . ? C0AA N4A C2AA 123.5(18) . . ? C0AA N4A C1AA 123.8(18) . . ? C2AA N4A C1AA 112.3(16) . . ? C131 N5 C130 121.9(10) . . ? C131 N5 C129 117.5(9) . . ? C130 N5 C129 120.1(11) . . ? C3AA N5A C5AA 130(3) . . ? C3AA N5A C4AA 123(3) . . ? C5AA N5A C4AA 107(3) . . ? C132 N6 C133 120.6(13) . . ? C132 N6 C134 101.4(11) . . ? C133 N6 C134 137.9(13) . . ? O24A C0AA N4A 123.2(19) . . ? O24A C0AA H0A 118.4 . . ? N4A C0AA H0A 118.4 . . ? O11 C1 O12 125.0(5) . . ? O11 C1 C2 119.3(5) . . ? O12 C1 C2 115.6(5) . . ? N4A C1AA H1AA 109.5 . . ? N4A C1AA H1AB 109.5 . . ? H1AA C1AA H1AB 109.5 . . ? N4A C1AA H1AC 109.5 . . ? H1AA C1AA H1AC 109.5 . . ? H1AB C1AA H1AC 109.5 . . ? C7 C2 C3 119.4(4) . . ? C7 C2 C1 121.6(4) . . ? C3 C2 C1 118.9(5) . . ? N4A C2AA H2AC 109.5 . . ? N4A C2AA H2AB 109.5 . . ? H2AC C2AA H2AB 109.5 . . ? N4A C2AA H2AA 109.5 . . ? H2AC C2AA H2AA 109.5 . . ? H2AB C2AA H2AA 109.5 . . ? C4 C3 C2 120.0(5) . . ? C4 C3 H3 120.0 . . ? C2 C3 H3 120.0 . . ? O22A C3AA N5A 152(4) . . ? O22A C3AA H3A 104.2 . . ? N5A C3AA H3A 104.2 . . ? C3 C4 C5 121.3(4) . . ? C3 C4 H4 119.4 . . ? C5 C4 H4 119.4 . . ? N5A C4AA H4AA 109.5 . . ? N5A C4AA H4AC 109.5 . . ? H4AA C4AA H4AC 109.5 . . ? N5A C4AA H4AB 109.5 . . ? H4AA C4AA H4AB 109.5 . . ? H4AC C4AA H4AB 109.5 . . ? C4 C5 C6 118.6(4) . . ? C4 C5 C8 119.8(4) . . ? C6 C5 C8 121.7(4) . . ? N5A C5AA H5AB 109.5 . . ? N5A C5AA H5AC 109.5 . . ? H5AB C5AA H5AC 109.5 . . ? N5A C5AA H5AA 109.5 . . ? H5AB C5AA H5AA 109.5 . . ? H5AC C5AA H5AA 109.5 . . ? C7 C6 C5 120.4(5) . . ? C7 C6 H6 119.8 . . ? C5 C6 H6 119.8 . . ? C119 C6AA H6AB 109.5 . . ? C119 C6AA H6AA 109.5 . . ? H6AB C6AA H6AA 109.5 . . ? C119 C6AA H6AC 109.5 . . ? H6AB C6AA H6AC 109.5 . . ? H6AA C6AA H6AC 109.5 . . ? C2 C7 C6 120.4(4) . . ? C2 C7 H7 119.8 . . ? C6 C7 H7 119.8 . . ? C119 C7AA H7AB 109.5 . . ? C119 C7AA H7AC 109.5 . . ? H7AB C7AA H7AC 109.5 . . ? C119 C7AA H7AA 109.5 . . ? H7AB C7AA H7AA 109.5 . . ? H7AC C7AA H7AA 109.5 . . ? C9 C8 C46 120.9(4) . . ? C9 C8 C5 119.8(4) . . ? C46 C8 C5 119.2(4) . . ? C119 C8AA H8AB 109.5 . . ? C119 C8AA H8AA 109.5 . . ? H8AB C8AA H8AA 109.5 . . ? C119 C8AA H8AC 109.5 . . ? H8AB C8AA H8AC 109.5 . . ? H8AA C8AA H8AC 109.5 . . ? C8 C9 C20 119.6(4) . . ? C8 C9 C10 117.5(4) . . ? C20 C9 C10 122.9(4) . . ? C11 C10 C15 117.6(4) . . ? C11 C10 C9 121.2(4) . . ? C15 C10 C9 120.4(4) . . ? C10 C11 C12 120.8(4) . . ? C10 C11 H11 119.6 . . ? C12 C11 H11 119.6 . . ? C13 C12 C11 121.9(5) . . ? C13 C12 H12G 119.0 . . ? C11 C12 H12G 119.0 . . ? C12 C13 C14 116.5(4) . . ? C12 C13 C16 123.2(5) . . ? C14 C13 C16 120.3(4) . . ? C15 C14 C13 121.6(4) . . ? C15 C14 H14 119.2 . . ? C13 C14 H14 119.2 . . ? C14 C15 C10 121.3(4) . . ? C14 C15 H15 119.3 . . ? C10 C15 H15 119.3 . . ? C13 C16 C19 110.4(5) . . ? C13 C16 C18 107.7(5) . . ? C19 C16 C18 110.5(5) . . ? C13 C16 C17 112.5(5) . . ? C19 C16 C17 107.6(5) . . ? C18 C16 C17 108.2(5) . . ? C16 C17 H17D 109.5 . . ? C16 C17 H17C 109.5 . . ? H17D C17 H17C 109.5 . . ? C16 C17 H17E 109.5 . . ? H17D C17 H17E 109.5 . . ? H17C C17 H17E 109.5 . . ? C16 C18 H18C 109.5 . . ? C16 C18 H18D 109.5 . . ? H18C C18 H18D 109.5 . . ? C16 C18 H18E 109.5 . . ? H18C C18 H18E 109.5 . . ? H18D C18 H18E 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C27 C20 C9 119.2(4) . . ? C27 C20 C21 120.6(4) . . ? C9 C20 C21 120.0(4) . . ? C22 C21 C26 118.4(4) . . ? C22 C21 C20 120.0(4) . . ? C26 C21 C20 121.5(4) . . ? C23 C22 C21 121.3(5) . . ? C23 C22 H22 119.4 . . ? C21 C22 H22 119.4 . . ? C24 C23 C22 119.9(5) . . ? C24 C23 H23 120.1 . . ? C22 C23 H23 120.1 . . ? C23 C24 C25 119.7(5) . . ? C23 C24 C61 118.9(4) . 1_565 ? C25 C24 C61 121.3(5) . 1_565 ? C24 C25 C26 120.6(5) . . ? C24 C25 H25 119.7 . . ? C26 C25 H25 119.7 . . ? C25 C26 C21 120.2(4) . . ? C25 C26 H26 119.9 . . ? C21 C26 H26 119.9 . . ? C20 C27 C38 120.9(4) . . ? C20 C27 C28 121.5(4) . . ? C38 C27 C28 117.5(4) . . ? C33 C28 C29 118.5(4) . . ? C33 C28 C27 119.5(4) . . ? C29 C28 C27 121.8(4) . . ? C30 C29 C28 120.9(5) . . ? C30 C29 H29 119.6 . . ? C28 C29 H29 119.6 . . ? C29 C30 C31 121.3(4) . . ? C29 C30 H30 119.4 . . ? C31 C30 H30 119.4 . . ? C32 C31 C30 117.5(4) . . ? C32 C31 C34 122.8(4) . . ? C30 C31 C34 119.6(4) . . ? C31 C32 C33 121.0(4) . . ? C31 C32 H32 119.5 . . ? C33 C32 H32 119.5 . . ? C28 C33 C32 120.8(4) . . ? C28 C33 H33 119.6 . . ? C32 C33 H33 119.6 . . ? C37 C34 C36 109.1(4) . . ? C37 C34 C31 109.6(4) . . ? C36 C34 C31 112.1(4) . . ? C37 C34 C35 108.3(4) . . ? C36 C34 C35 107.9(4) . . ? C31 C34 C35 109.8(4) . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? H35C C35 H35B 109.5 . . ? C34 C36 H36C 109.5 . . ? C34 C36 H36A 109.5 . . ? H36C C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? H36C C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C34 C37 H37B 109.5 . . ? C34 C37 H37A 109.5 . . ? H37B C37 H37A 109.5 . . ? C34 C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? C46 C38 C27 119.7(4) . . ? C46 C38 C39 118.3(4) . . ? C27 C38 C39 122.0(4) . . ? C40 C39 C44 118.6(4) . . ? C40 C39 C38 121.7(4) . . ? C44 C39 C38 119.5(4) . . ? C39 C40 C41 120.9(4) . . ? C39 C40 H40 119.5 . . ? C41 C40 H40 119.5 . . ? C42 C41 C40 120.8(5) . . ? C42 C41 H41 119.6 . . ? C40 C41 H41 119.6 . . ? C41 C42 C43 118.6(4) . . ? C41 C42 C45 120.4(4) . . ? C43 C42 C45 121.0(4) . . ? C42 C43 C44 120.5(4) . . ? C42 C43 H43 119.8 . . ? C44 C43 H43 119.8 . . ? C43 C44 C39 120.6(4) . . ? C43 C44 H44 119.7 . . ? C39 C44 H44 119.7 . . ? O23 C45 O19 122.8(5) . . ? O23 C45 C42 119.2(4) . . ? O19 C45 C42 118.0(4) . . ? C38 C46 C8 119.7(4) . . ? C38 C46 C47 119.4(4) . . ? C8 C46 C47 120.9(4) . . ? C48 C47 C52 117.1(4) . . ? C48 C47 C46 122.1(4) . . ? C52 C47 C46 120.7(4) . . ? C49 C48 C47 120.9(5) . . ? C49 C48 H48 119.5 . . ? C47 C48 H48 119.5 . . ? C48 C49 C50 122.0(5) . . ? C48 C49 H49 119.0 . . ? C50 C49 H49 119.0 . . ? C51 C50 C49 116.9(5) . . ? C51 C50 C53 122.8(5) . . ? C49 C50 C53 120.2(5) . . ? C52 C51 C50 122.0(5) . . ? C52 C51 H51 119.0 . . ? C50 C51 H51 119.0 . . ? C51 C52 C47 120.9(5) . . ? C51 C52 H52 119.5 . . ? C47 C52 H52 119.5 . . ? C56A C53 C55 135.6(11) . . ? C56A C53 C50 111.1(10) . . ? C55 C53 C50 113.2(5) . . ? C56A C53 C56 54.7(11) . . ? C55 C53 C56 109.0(6) . . ? C50 C53 C56 113.3(5) . . ? C56A C53 C54A 118.4(14) . . ? C55 C53 C54A 37.7(9) . . ? C50 C53 C54A 111.9(9) . . ? C56 C53 C54A 132.7(9) . . ? C56A C53 C54 52.0(11) . . ? C55 C53 C54 108.9(6) . . ? C50 C53 C54 107.8(5) . . ? C56 C53 C54 104.2(6) . . ? C54A C53 C54 74.1(10) . . ? C56A C53 C55A 112.1(14) . . ? C55 C53 C55A 61.4(9) . . ? C50 C53 C55A 102.9(9) . . ? C56 C53 C55A 58.2(9) . . ? C54A C53 C55A 98.7(13) . . ? C54 C53 C55A 149.0(9) . . ? C53 C54 H54B 109.5 . . ? C53 C54 H54C 109.5 . . ? C53 C54 H54A 109.5 . . ? C53 C54A H54E 109.5 . . ? C53 C54A H54F 109.5 . . ? H54E C54A H54F 109.5 . . ? C53 C54A H54D 109.5 . . ? H54E C54A H54D 109.5 . . ? H54F C54A H54D 109.5 . . ? C53 C55 H55B 109.5 . . ? C53 C55 H55C 109.5 . . ? C53 C55 H55A 109.5 . . ? C53 C55A H55F 109.5 . . ? C53 C55A H55E 109.5 . . ? H55F C55A H55E 109.5 . . ? C53 C55A H55D 109.5 . . ? H55F C55A H55D 109.5 . . ? H55E C55A H55D 109.5 . . ? C53 C56 H56C 109.5 . . ? C53 C56 H56B 109.5 . . ? C53 C56 H56A 109.5 . . ? C53 C56A H56D 109.5 . . ? C53 C56A H56F 109.5 . . ? H56D C56A H56F 109.5 . . ? C53 C56A H56E 109.5 . . ? H56D C56A H56E 109.5 . . ? H56F C56A H56E 109.5 . . ? N1 C57 H57B 109.5 . . ? N1 C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? N1 C57 H57A 109.5 . . ? H57B C57 H57A 109.5 . . ? H57C C57 H57A 109.5 . . ? N1 C58 H58B 109.5 . . ? N1 C58 H58A 109.5 . . ? H58B C58 H58A 109.5 . . ? N1 C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? N1 C59 O13 124.8(6) . . ? N1 C59 H59 117.6 . . ? O13 C59 H59 117.6 . . ? O4 C60 O3 125.9(5) . . ? O4 C60 C109 118.0(4) . 1_565 ? O3 C60 C109 116.2(4) . 1_565 ? O7 C61 O8 119.8(5) . . ? O7 C61 C24 120.8(4) . 1_545 ? O8 C61 C24 119.4(4) . 1_545 ? O20 C65 C66 101.6(9) . . ? O20 C65 H65A 111.5 . . ? C66 C65 H65A 111.5 . . ? O20 C65 H65B 111.5 . . ? C66 C65 H65B 111.5 . . ? H65A C65 H65B 109.3 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? H66C C66 H66B 109.5 . . ? O2 C67 O1 124.5(5) . . ? O2 C67 C68 118.5(4) . . ? O1 C67 C68 117.0(5) . . ? C69 C68 C73 119.0(4) . . ? C69 C68 C67 119.3(4) . . ? C73 C68 C67 121.6(4) . . ? C70 C69 C68 120.3(5) . . ? C70 C69 H69 119.8 . . ? C68 C69 H69 119.8 . . ? C69 C70 C71 121.0(4) . . ? C69 C70 H70 119.5 . . ? C71 C70 H70 119.5 . . ? C72 C71 C70 118.2(4) . . ? C72 C71 C74 123.1(4) . . ? C70 C71 C74 118.6(4) . . ? C71 C72 C73 121.0(5) . . ? C71 C72 H72 119.5 . . ? C73 C72 H72 119.5 . . ? C72 C73 C68 120.4(4) . . ? C72 C73 H73 119.8 . . ? C68 C73 H73 119.8 . . ? C112 C74 C75 119.9(4) . . ? C112 C74 C71 119.2(4) . . ? C75 C74 C71 120.8(4) . . ? C86 C75 C74 119.5(4) . . ? C86 C75 C76 119.8(4) . . ? C74 C75 C76 120.7(4) . . ? C81 C76 C77 117.8(4) . . ? C81 C76 C75 122.2(4) . . ? C77 C76 C75 120.0(4) . . ? C78 C77 C76 120.7(5) . . ? C78 C77 H77 119.7 . . ? C76 C77 H77 119.7 . . ? C77 C78 C79 121.7(5) . . ? C77 C78 H78 119.2 . . ? C79 C78 H78 119.2 . . ? C80 C79 C78 116.9(4) . . ? C80 C79 C82 120.8(5) . . ? C78 C79 C82 122.2(5) . . ? C81 C80 C79 121.9(5) . . ? C81 C80 H80 119.1 . . ? C79 C80 H80 119.1 . . ? C76 C81 C80 121.0(5) . . ? C76 C81 H81 119.5 . . ? C80 C81 H81 119.5 . . ? C79 C82 C85 113.4(5) . . ? C79 C82 C83 110.0(4) . . ? C85 C82 C83 108.2(4) . . ? C79 C82 C84 108.7(4) . . ? C85 C82 C84 107.9(5) . . ? C83 C82 C84 108.7(5) . . ? C82 C83 H83A 109.5 . . ? C82 C83 H83C 109.5 . . ? H83A C83 H83C 109.5 . . ? C82 C83 H83B 109.5 . . ? H83A C83 H83B 109.5 . . ? H83C C83 H83B 109.5 . . ? C82 C84 H84C 109.5 . . ? C82 C84 H84A 109.5 . . ? H84C C84 H84A 109.5 . . ? C82 C84 H84B 109.5 . . ? H84C C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C82 C85 H85C 109.5 . . ? C82 C85 H85A 109.5 . . ? H85C C85 H85A 109.5 . . ? C82 C85 H85B 109.5 . . ? H85C C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C75 C86 C94 120.5(4) . . ? C75 C86 C87 121.4(4) . . ? C94 C86 C87 118.0(4) . . ? C88 C87 C92 118.5(4) . . ? C88 C87 C86 119.9(4) . . ? C92 C87 C86 121.5(4) . . ? C89 C88 C87 121.2(4) . . ? C89 C88 H88 119.4 . . ? C87 C88 H88 119.4 . . ? C88 C89 C90 120.2(4) . . ? C88 C89 H89 119.9 . . ? C90 C89 H89 119.9 . . ? C91 C90 C89 118.7(4) . . ? C91 C90 C93 121.9(4) . . ? C89 C90 C93 119.4(4) . . ? C92 C91 C90 121.2(4) . . ? C92 C91 H91 119.4 . . ? C90 C91 H91 119.4 . . ? C91 C92 C87 120.2(4) . . ? C91 C92 H92 119.9 . . ? C87 C92 H92 119.9 . . ? O5 C93 O6 124.0(5) . . ? O5 C93 C90 118.2(4) . . ? O6 C93 C90 117.8(4) . . ? C105 C94 C86 120.0(4) . . ? C105 C94 C95 121.6(4) . . ? C86 C94 C95 118.4(4) . . ? C100 C95 C96 117.7(4) . . ? C100 C95 C94 121.8(4) . . ? C96 C95 C94 120.4(4) . . ? C97 C96 C95 120.8(4) . . ? C97 C96 H96 119.6 . . ? C95 C96 H96 119.6 . . ? C96 C97 C98 121.8(4) . . ? C96 C97 H97 119.1 . . ? C98 C97 H97 119.1 . . ? C99 C98 C97 116.8(4) . . ? C99 C98 C101 123.4(4) . . ? C97 C98 C101 119.8(4) . . ? C100 C99 C98 121.5(4) . . ? C100 C99 H99 119.3 . . ? C98 C99 H99 119.3 . . ? C95 C100 C99 121.3(4) . . ? C95 C100 H10 119.4 . . ? C99 C100 H10 119.4 . . ? C103 C101 C102 107.2(4) . . ? C103 C101 C98 112.3(4) . . ? C102 C101 C98 111.1(4) . . ? C103 C101 C104 109.9(5) . . ? C102 C101 C104 108.2(5) . . ? C98 C101 C104 108.2(4) . . ? C101 C102 H10D 109.5 . . ? C101 C102 H10C 109.5 . . ? H10D C102 H10C 109.5 . . ? C101 C102 H10E 109.5 . . ? H10D C102 H10E 109.5 . . ? H10C C102 H10E 109.5 . . ? C101 C103 H10G 109.5 . . ? C101 C103 H10F 109.5 . . ? H10G C103 H10F 109.5 . . ? C101 C103 H10H 109.5 . . ? H10G C103 H10H 109.5 . . ? H10F C103 H10H 109.5 . . ? C101 C104 H10K 109.5 . . ? C101 C104 H10I 109.5 . . ? H10K C104 H10I 109.5 . . ? C101 C104 H10J 109.5 . . ? H10K C104 H10J 109.5 . . ? H10I C104 H10J 109.5 . . ? C94 C105 C112 120.0(4) . . ? C94 C105 C106 120.4(4) . . ? C112 C105 C106 119.6(4) . . ? C111 C106 C107 118.8(4) . . ? C111 C106 C105 122.5(4) . . ? C107 C106 C105 118.7(4) . . ? C108 C107 C106 120.5(4) . . ? C108 C107 H10L 119.8 . . ? C106 C107 H10L 119.8 . . ? C109 C108 C107 120.2(5) . . ? C109 C108 H10M 119.9 . . ? C107 C108 H10M 119.9 . . ? C108 C109 C110 119.8(4) . . ? C108 C109 C60 120.1(4) . 1_545 ? C110 C109 C60 120.1(4) . 1_545 ? C111 C110 C109 120.1(4) . . ? C111 C110 H11A 120.0 . . ? C109 C110 H11A 120.0 . . ? C110 C111 C106 120.6(4) . . ? C110 C111 H11B 119.7 . . ? C106 C111 H11B 119.7 . . ? C74 C112 C105 120.0(4) . . ? C74 C112 C113 119.1(4) . . ? C105 C112 C113 120.8(4) . . ? C118 C113 C114 117.9(4) . . ? C118 C113 C112 121.2(4) . . ? C114 C113 C112 120.6(4) . . ? C113 C114 C115 120.8(5) . . ? C113 C114 H11C 119.6 . . ? C115 C114 H11C 119.6 . . ? C114 C115 C116 121.2(5) . . ? C114 C115 H11D 119.4 . . ? C116 C115 H11D 119.4 . . ? C117 C116 C115 117.3(5) . . ? C117 C116 C119 122.4(5) . . ? C115 C116 C119 120.2(5) . . ? C116 C117 C118 121.0(5) . . ? C116 C117 H11E 119.5 . . ? C118 C117 H11E 119.5 . . ? C113 C118 C117 121.4(5) . . ? C113 C118 H11F 119.3 . . ? C117 C118 H11F 119.3 . . ? C8AA C119 C121 117.4(14) . . ? C8AA C119 C122 86.8(11) . . ? C121 C119 C122 108.4(8) . . ? C8AA C119 C116 116.0(11) . . ? C121 C119 C116 114.7(8) . . ? C122 C119 C116 109.4(6) . . ? C8AA C119 C120 22.3(10) . . ? C121 C119 C120 106.9(9) . . ? C122 C119 C120 109.0(7) . . ? C116 C119 C120 108.3(6) . . ? C8AA C119 C7AA 108.4(13) . . ? C121 C119 C7AA 89.6(11) . . ? C122 C119 C7AA 23.6(9) . . ? C116 C119 C7AA 106.5(9) . . ? C120 C119 C7AA 129.9(11) . . ? C8AA C119 C6AA 114.3(17) . . ? C121 C119 C6AA 14.3(13) . . ? C122 C119 C6AA 122.7(12) . . ? C116 C119 C6AA 107.0(12) . . ? C120 C119 C6AA 99.4(13) . . ? C7AA C119 C6AA 103.6(15) . . ? C119 C120 H12J 109.5 . . ? C119 C120 H12H 109.5 . . ? C119 C120 H12I 109.5 . . ? C119 C121 H12L 109.5 . . ? C119 C121 H12K 109.5 . . ? C119 C121 H12M 109.5 . . ? C119 C122 H12N 109.5 . . ? C119 C122 H12O 109.5 . . ? C119 C122 H12P 109.5 . . ? N3 C123 H12V 109.5 . . ? N3 C123 H12T 109.5 . . ? H12V C123 H12T 109.5 . . ? N3 C123 H12U 109.5 . . ? H12V C123 H12U 109.5 . . ? H12T C123 H12U 109.5 . . ? N3 C124 H12W 109.5 . . ? N3 C124 H12Y 109.5 . . ? H12W C124 H12Y 109.5 . . ? N3 C124 H12X 109.5 . . ? H12W C124 H12X 109.5 . . ? H12Y C124 H12X 109.5 . . ? O21 C125 N3 124.0(5) . . ? O21 C125 H12Z 118.0 . . ? N3 C125 H12Z 118.0 . . ? O24 C128 N4 127.4(10) . . ? O24 C128 H12 116.3 . . ? N4 C128 H12 116.3 . . ? O22 C131 N5 123.5(11) . . ? O22 C131 H13J 118.2 . . ? N5 C131 H13J 118.3 . . ? O25 C132 N6 124.5(13) . . ? O25 C132 H13 117.7 . . ? N6 C132 H13 117.7 . . ? N6 C133 H13B 109.5 . . ? N6 C133 H13C 109.5 . . ? H13B C133 H13C 109.5 . . ? N6 C133 H13A 109.5 . . ? H13B C133 H13A 109.5 . . ? H13C C133 H13A 109.5 . . ? N6 C134 H13F 109.5 . . ? N6 C134 H13E 109.5 . . ? H13F C134 H13E 109.5 . . ? N6 C134 H13D 109.5 . . ? H13F C134 H13D 109.5 . . ? H13E C134 H13D 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O10 Co2 O1 C67 -121.9(4) . . . . ? O4 Co2 O1 C67 73.2(9) . . . . ? O9 Co2 O1 C67 150.4(4) . . . . ? O13 Co2 O1 C67 61.9(4) . . . . ? O14 Co2 O1 C67 -36.0(4) . . . . ? O23 Co3 O3 C60 -178.7(6) . . . . ? O15 Co3 O3 C60 98.4(6) . . . . ? O25 Co3 O3 C60 72(10) . . . . ? O18 Co3 O3 C60 -78.2(6) . . . . ? O14 Co3 O3 C60 13.2(6) . . . . ? O10 Co2 O4 C60 137.4(4) . . . . ? O1 Co2 O4 C60 -57.6(9) . . . . ? O9 Co2 O4 C60 -134.9(4) . . . . ? O13 Co2 O4 C60 -46.2(4) . . . . ? O14 Co2 O4 C60 51.0(4) . . . . ? O16 Co1 O7 C61 -176.0(3) . . . . ? O19 Co1 O7 C61 35.8(6) . . . . ? O20 Co1 O7 C61 91.0(3) . . . . ? O17 Co1 O7 C61 -88.8(3) . . . . ? O8 Co1 O7 C61 -4.7(3) . . . . ? O16 Co1 O8 C61 23.7(5) . . . . ? O19 Co1 O8 C61 -164.6(3) . . . . ? O20 Co1 O8 C61 -75.5(3) . . . . ? O17 Co1 O8 C61 103.2(3) . . . . ? O7 Co1 O8 C61 4.7(3) . . . . ? O10 Co2 O13 C59 8(2) . . . . ? O4 Co2 O13 C59 -45.8(4) . . . . ? O1 Co2 O13 C59 132.1(4) . . . . ? O9 Co2 O13 C59 42.4(4) . . . . ? O14 Co2 O13 C59 -139.9(4) . . . . ? O3 Co3 O14 Co2 21.04(19) . . . . ? O23 Co3 O14 Co2 -86.3(7) . . . . ? O15 Co3 O14 Co2 -67.90(18) . . . . ? O25 Co3 O14 Co2 -158.0(2) . . . . ? O18 Co3 O14 Co2 116.35(17) . . . . ? O10 Co2 O14 Co3 -133.70(19) . . . . ? O4 Co2 O14 Co3 -41.09(18) . . . . ? O1 Co2 O14 Co3 128.57(18) . . . . ? O9 Co2 O14 Co3 -156.5(11) . . . . ? O13 Co2 O14 Co3 43.90(19) . . . . ? O16 Co1 O19 C45 135.8(4) . . . . ? O20 Co1 O19 C45 -130.8(4) . . . . ? O17 Co1 O19 C45 48.7(4) . . . . ? O8 Co1 O19 C45 -40.3(4) . . . . ? O7 Co1 O19 C45 -76.3(6) . . . . ? O16 Co1 O20 C65 92.1(8) . . . . ? O19 Co1 O20 C65 -7.0(8) . . . . ? O17 Co1 O20 C65 -168(5) . . . . ? O8 Co1 O20 C65 -115.4(8) . . . . ? O7 Co1 O20 C65 -174.1(8) . . . . ? O3 Co3 O23 C45 101.3(9) . . . . ? O15 Co3 O23 C45 -169.3(9) . . . . ? O25 Co3 O23 C45 -79.7(9) . . . . ? O18 Co3 O23 C45 6.1(9) . . . . ? O14 Co3 O23 C45 -150.9(8) . . . . ? O3 Co3 O25 C132 150(9) . . . . ? O23 Co3 O25 C132 40.2(11) . . . . ? O15 Co3 O25 C132 123.1(11) . . . . ? O18 Co3 O25 C132 -60.2(11) . . . . ? O14 Co3 O25 C132 -151.7(11) . . . . ? C2AA N4A C0AA O24A -173(2) . . . . ? C1AA N4A C0AA O24A -2(3) . . . . ? O11 C1 C2 C7 -23.0(8) . . . . ? O12 C1 C2 C7 154.6(5) . . . . ? O11 C1 C2 C3 160.1(5) . . . . ? O12 C1 C2 C3 -22.3(8) . . . . ? C7 C2 C3 C4 1.1(8) . . . . ? C1 C2 C3 C4 178.0(5) . . . . ? C5AA N5A C3AA O22A -150(6) . . . . ? C4AA N5A C3AA O22A 25(11) . . . . ? C2 C3 C4 C5 -1.6(8) . . . . ? C3 C4 C5 C6 0.8(7) . . . . ? C3 C4 C5 C8 179.3(4) . . . . ? C4 C5 C6 C7 0.6(7) . . . . ? C8 C5 C6 C7 -178.0(4) . . . . ? C3 C2 C7 C6 0.2(8) . . . . ? C1 C2 C7 C6 -176.6(5) . . . . ? C5 C6 C7 C2 -1.0(7) . . . . ? C4 C5 C8 C9 -67.2(6) . . . . ? C6 C5 C8 C9 111.4(5) . . . . ? C4 C5 C8 C46 109.1(5) . . . . ? C6 C5 C8 C46 -72.3(6) . . . . ? C46 C8 C9 C20 0.1(7) . . . . ? C5 C8 C9 C20 176.3(4) . . . . ? C46 C8 C9 C10 -177.2(4) . . . . ? C5 C8 C9 C10 -1.0(6) . . . . ? C8 C9 C10 C11 108.4(5) . . . . ? C20 C9 C10 C11 -68.9(6) . . . . ? C8 C9 C10 C15 -61.0(6) . . . . ? C20 C9 C10 C15 121.8(5) . . . . ? C15 C10 C11 C12 4.9(7) . . . . ? C9 C10 C11 C12 -164.7(5) . . . . ? C10 C11 C12 C13 -1.6(8) . . . . ? C11 C12 C13 C14 -2.9(8) . . . . ? C11 C12 C13 C16 174.0(5) . . . . ? C12 C13 C14 C15 4.1(8) . . . . ? C16 C13 C14 C15 -172.9(5) . . . . ? C13 C14 C15 C10 -0.7(8) . . . . ? C11 C10 C15 C14 -3.8(7) . . . . ? C9 C10 C15 C14 165.9(4) . . . . ? C12 C13 C16 C19 128.2(6) . . . . ? C14 C13 C16 C19 -55.0(7) . . . . ? C12 C13 C16 C18 -111.1(6) . . . . ? C14 C13 C16 C18 65.7(7) . . . . ? C12 C13 C16 C17 8.0(8) . . . . ? C14 C13 C16 C17 -175.2(5) . . . . ? C8 C9 C20 C27 0.3(7) . . . . ? C10 C9 C20 C27 177.5(4) . . . . ? C8 C9 C20 C21 -176.7(4) . . . . ? C10 C9 C20 C21 0.5(7) . . . . ? C27 C20 C21 C22 -61.4(6) . . . . ? C9 C20 C21 C22 115.6(5) . . . . ? C27 C20 C21 C26 122.2(5) . . . . ? C9 C20 C21 C26 -60.8(6) . . . . ? C26 C21 C22 C23 0.8(7) . . . . ? C20 C21 C22 C23 -175.8(4) . . . . ? C21 C22 C23 C24 0.2(7) . . . . ? C22 C23 C24 C25 -0.6(7) . . . . ? C22 C23 C24 C61 176.2(4) . . . 1_565 ? C23 C24 C25 C26 0.2(7) . . . . ? C61 C24 C25 C26 -176.6(5) 1_565 . . . ? C24 C25 C26 C21 0.7(7) . . . . ? C22 C21 C26 C25 -1.2(7) . . . . ? C20 C21 C26 C25 175.3(4) . . . . ? C9 C20 C27 C38 -0.4(7) . . . . ? C21 C20 C27 C38 176.6(4) . . . . ? C9 C20 C27 C28 177.2(4) . . . . ? C21 C20 C27 C28 -5.8(7) . . . . ? C20 C27 C28 C33 -65.7(6) . . . . ? C38 C27 C28 C33 112.0(5) . . . . ? C20 C27 C28 C29 119.8(5) . . . . ? C38 C27 C28 C29 -62.5(6) . . . . ? C33 C28 C29 C30 -1.2(7) . . . . ? C27 C28 C29 C30 173.3(4) . . . . ? C28 C29 C30 C31 -0.5(8) . . . . ? C29 C30 C31 C32 1.1(7) . . . . ? C29 C30 C31 C34 -177.3(5) . . . . ? C30 C31 C32 C33 -0.1(7) . . . . ? C34 C31 C32 C33 178.2(4) . . . . ? C29 C28 C33 C32 2.1(7) . . . . ? C27 C28 C33 C32 -172.5(4) . . . . ? C31 C32 C33 C28 -1.5(7) . . . . ? C32 C31 C34 C37 -118.3(5) . . . . ? C30 C31 C34 C37 60.1(6) . . . . ? C32 C31 C34 C36 3.0(7) . . . . ? C30 C31 C34 C36 -178.7(5) . . . . ? C32 C31 C34 C35 122.9(5) . . . . ? C30 C31 C34 C35 -58.8(6) . . . . ? C20 C27 C38 C46 0.0(7) . . . . ? C28 C27 C38 C46 -177.7(4) . . . . ? C20 C27 C38 C39 -179.2(4) . . . . ? C28 C27 C38 C39 3.1(6) . . . . ? C46 C38 C39 C40 97.0(6) . . . . ? C27 C38 C39 C40 -83.8(6) . . . . ? C46 C38 C39 C44 -77.6(6) . . . . ? C27 C38 C39 C44 101.6(5) . . . . ? C44 C39 C40 C41 2.3(7) . . . . ? C38 C39 C40 C41 -172.3(4) . . . . ? C39 C40 C41 C42 -3.0(8) . . . . ? C40 C41 C42 C43 0.2(8) . . . . ? C40 C41 C42 C45 178.8(5) . . . . ? C41 C42 C43 C44 3.1(7) . . . . ? C45 C42 C43 C44 -175.5(5) . . . . ? C42 C43 C44 C39 -3.7(7) . . . . ? C40 C39 C44 C43 1.0(7) . . . . ? C38 C39 C44 C43 175.7(4) . . . . ? Co3 O23 C45 O19 138.4(7) . . . . ? Co3 O23 C45 C42 -41.9(11) . . . . ? Co1 O19 C45 O23 2.0(7) . . . . ? Co1 O19 C45 C42 -177.6(3) . . . . ? C41 C42 C45 O23 -23.2(7) . . . . ? C43 C42 C45 O23 155.4(5) . . . . ? C41 C42 C45 O19 156.5(5) . . . . ? C43 C42 C45 O19 -25.0(7) . . . . ? C27 C38 C46 C8 0.4(7) . . . . ? C39 C38 C46 C8 179.7(4) . . . . ? C27 C38 C46 C47 -179.1(4) . . . . ? C39 C38 C46 C47 0.1(6) . . . . ? C9 C8 C46 C38 -0.5(7) . . . . ? C5 C8 C46 C38 -176.7(4) . . . . ? C9 C8 C46 C47 179.1(4) . . . . ? C5 C8 C46 C47 2.8(6) . . . . ? C38 C46 C47 C48 -70.0(6) . . . . ? C8 C46 C47 C48 110.4(5) . . . . ? C38 C46 C47 C52 107.5(5) . . . . ? C8 C46 C47 C52 -72.1(6) . . . . ? C52 C47 C48 C49 -1.1(7) . . . . ? C46 C47 C48 C49 176.5(4) . . . . ? C47 C48 C49 C50 -0.2(8) . . . . ? C48 C49 C50 C51 1.2(8) . . . . ? C48 C49 C50 C53 -176.5(5) . . . . ? C49 C50 C51 C52 -0.9(8) . . . . ? C53 C50 C51 C52 176.7(5) . . . . ? C50 C51 C52 C47 -0.4(8) . . . . ? C48 C47 C52 C51 1.4(7) . . . . ? C46 C47 C52 C51 -176.3(4) . . . . ? C51 C50 C53 C56A -54.1(13) . . . . ? C49 C50 C53 C56A 123.4(12) . . . . ? C51 C50 C53 C55 130.1(6) . . . . ? C49 C50 C53 C55 -52.4(8) . . . . ? C51 C50 C53 C56 5.3(8) . . . . ? C49 C50 C53 C56 -177.2(5) . . . . ? C51 C50 C53 C54A 171.0(11) . . . . ? C49 C50 C53 C54A -11.5(12) . . . . ? C51 C50 C53 C54 -109.4(6) . . . . ? C49 C50 C53 C54 68.1(7) . . . . ? C51 C50 C53 C55A 66.0(10) . . . . ? C49 C50 C53 C55A -116.5(10) . . . . ? C57 N1 C59 O13 -2.5(10) . . . . ? C58 N1 C59 O13 -173.7(6) . . . . ? Co2 O13 C59 N1 148.1(5) . . . . ? Co2 O4 C60 O3 -29.7(7) . . . . ? Co2 O4 C60 C109 150.6(3) . . . 1_565 ? Co3 O3 C60 O4 -12.8(9) . . . . ? Co3 O3 C60 C109 166.9(4) . . . 1_565 ? Co1 O7 C61 O8 8.1(5) . . . . ? Co1 O7 C61 C24 -169.0(4) . . . 1_545 ? Co1 O8 C61 O7 -8.3(5) . . . . ? Co1 O8 C61 C24 168.8(4) . . . 1_545 ? Co1 O20 C65 C66 -103.3(9) . . . . ? Co2 O1 C67 O2 38.2(7) . . . . ? Co2 O1 C67 C68 -140.7(4) . . . . ? O2 C67 C68 C69 7.6(7) . . . . ? O1 C67 C68 C69 -173.5(4) . . . . ? O2 C67 C68 C73 -170.3(5) . . . . ? O1 C67 C68 C73 8.6(7) . . . . ? C73 C68 C69 C70 -0.6(7) . . . . ? C67 C68 C69 C70 -178.6(4) . . . . ? C68 C69 C70 C71 0.6(7) . . . . ? C69 C70 C71 C72 -0.1(7) . . . . ? C69 C70 C71 C74 -176.8(4) . . . . ? C70 C71 C72 C73 -0.4(7) . . . . ? C74 C71 C72 C73 176.1(4) . . . . ? C71 C72 C73 C68 0.3(7) . . . . ? C69 C68 C73 C72 0.2(7) . . . . ? C67 C68 C73 C72 178.1(4) . . . . ? C72 C71 C74 C112 -117.4(5) . . . . ? C70 C71 C74 C112 59.1(6) . . . . ? C72 C71 C74 C75 64.1(6) . . . . ? C70 C71 C74 C75 -119.4(5) . . . . ? C112 C74 C75 C86 0.5(7) . . . . ? C71 C74 C75 C86 179.0(4) . . . . ? C112 C74 C75 C76 -179.5(4) . . . . ? C71 C74 C75 C76 -0.9(7) . . . . ? C86 C75 C76 C81 -118.5(5) . . . . ? C74 C75 C76 C81 61.5(6) . . . . ? C86 C75 C76 C77 61.5(6) . . . . ? C74 C75 C76 C77 -118.5(5) . . . . ? C81 C76 C77 C78 -3.1(7) . . . . ? C75 C76 C77 C78 176.9(4) . . . . ? C76 C77 C78 C79 0.7(7) . . . . ? C77 C78 C79 C80 2.1(7) . . . . ? C77 C78 C79 C82 -176.1(5) . . . . ? C78 C79 C80 C81 -2.4(7) . . . . ? C82 C79 C80 C81 175.8(5) . . . . ? C77 C76 C81 C80 2.8(7) . . . . ? C75 C76 C81 C80 -177.2(4) . . . . ? C79 C80 C81 C76 0.0(8) . . . . ? C80 C79 C82 C85 -179.9(5) . . . . ? C78 C79 C82 C85 -1.8(7) . . . . ? C80 C79 C82 C83 58.9(6) . . . . ? C78 C79 C82 C83 -123.0(5) . . . . ? C80 C79 C82 C84 -59.9(6) . . . . ? C78 C79 C82 C84 118.2(6) . . . . ? C74 C75 C86 C94 -2.3(7) . . . . ? C76 C75 C86 C94 177.7(4) . . . . ? C74 C75 C86 C87 177.0(4) . . . . ? C76 C75 C86 C87 -3.0(6) . . . . ? C75 C86 C87 C88 -109.8(5) . . . . ? C94 C86 C87 C88 69.5(6) . . . . ? C75 C86 C87 C92 74.1(6) . . . . ? C94 C86 C87 C92 -106.6(5) . . . . ? C92 C87 C88 C89 -0.5(7) . . . . ? C86 C87 C88 C89 -176.7(4) . . . . ? C87 C88 C89 C90 1.9(7) . . . . ? C88 C89 C90 C91 -1.2(7) . . . . ? C88 C89 C90 C93 179.6(5) . . . . ? C89 C90 C91 C92 -0.9(8) . . . . ? C93 C90 C91 C92 178.3(5) . . . . ? C90 C91 C92 C87 2.3(8) . . . . ? C88 C87 C92 C91 -1.6(7) . . . . ? C86 C87 C92 C91 174.5(4) . . . . ? C91 C90 C93 O5 5.2(8) . . . . ? C89 C90 C93 O5 -175.7(5) . . . . ? C91 C90 C93 O6 -175.1(5) . . . . ? C89 C90 C93 O6 4.1(7) . . . . ? C75 C86 C94 C105 1.4(7) . . . . ? C87 C86 C94 C105 -177.9(4) . . . . ? C75 C86 C94 C95 -178.6(4) . . . . ? C87 C86 C94 C95 2.1(6) . . . . ? C105 C94 C95 C100 73.4(6) . . . . ? C86 C94 C95 C100 -106.6(5) . . . . ? C105 C94 C95 C96 -111.0(5) . . . . ? C86 C94 C95 C96 69.0(6) . . . . ? C100 C95 C96 C97 3.4(7) . . . . ? C94 C95 C96 C97 -172.4(4) . . . . ? C95 C96 C97 C98 -0.3(8) . . . . ? C96 C97 C98 C99 -2.5(7) . . . . ? C96 C97 C98 C101 174.5(5) . . . . ? C97 C98 C99 C100 2.3(7) . . . . ? C101 C98 C99 C100 -174.6(5) . . . . ? C96 C95 C100 C99 -3.7(7) . . . . ? C94 C95 C100 C99 172.1(4) . . . . ? C98 C99 C100 C95 0.8(8) . . . . ? C99 C98 C101 C103 -10.7(7) . . . . ? C97 C98 C101 C103 172.5(5) . . . . ? C99 C98 C101 C102 -130.6(5) . . . . ? C97 C98 C101 C102 52.6(6) . . . . ? C99 C98 C101 C104 110.8(6) . . . . ? C97 C98 C101 C104 -66.0(6) . . . . ? C86 C94 C105 C112 1.3(7) . . . . ? C95 C94 C105 C112 -178.7(4) . . . . ? C86 C94 C105 C106 -176.4(4) . . . . ? C95 C94 C105 C106 3.6(7) . . . . ? C94 C105 C106 C111 -105.8(5) . . . . ? C112 C105 C106 C111 76.5(6) . . . . ? C94 C105 C106 C107 75.7(6) . . . . ? C112 C105 C106 C107 -102.0(5) . . . . ? C111 C106 C107 C108 -2.4(7) . . . . ? C105 C106 C107 C108 176.1(4) . . . . ? C106 C107 C108 C109 1.1(7) . . . . ? C107 C108 C109 C110 1.7(7) . . . . ? C107 C108 C109 C60 -178.9(4) . . . 1_545 ? C108 C109 C110 C111 -3.1(7) . . . . ? C60 C109 C110 C111 177.5(4) 1_545 . . . ? C109 C110 C111 C106 1.8(7) . . . . ? C107 C106 C111 C110 1.0(7) . . . . ? C105 C106 C111 C110 -177.5(4) . . . . ? C75 C74 C112 C105 2.2(7) . . . . ? C71 C74 C112 C105 -176.4(4) . . . . ? C75 C74 C112 C113 -179.8(4) . . . . ? C71 C74 C112 C113 1.6(6) . . . . ? C94 C105 C112 C74 -3.1(7) . . . . ? C106 C105 C112 C74 174.6(4) . . . . ? C94 C105 C112 C113 179.0(4) . . . . ? C106 C105 C112 C113 -3.3(6) . . . . ? C74 C112 C113 C118 -110.8(5) . . . . ? C105 C112 C113 C118 67.2(6) . . . . ? C74 C112 C113 C114 62.7(6) . . . . ? C105 C112 C113 C114 -119.4(5) . . . . ? C118 C113 C114 C115 4.7(7) . . . . ? C112 C113 C114 C115 -168.9(4) . . . . ? C113 C114 C115 C116 0.3(7) . . . . ? C114 C115 C116 C117 -4.5(7) . . . . ? C114 C115 C116 C119 172.1(5) . . . . ? C115 C116 C117 C118 3.5(7) . . . . ? C119 C116 C117 C118 -172.9(5) . . . . ? C114 C113 C118 C117 -5.7(7) . . . . ? C112 C113 C118 C117 167.9(4) . . . . ? C116 C117 C118 C113 1.5(7) . . . . ? C117 C116 C119 C8AA -147.0(15) . . . . ? C115 C116 C119 C8AA 36.7(16) . . . . ? C117 C116 C119 C121 -5.1(10) . . . . ? C115 C116 C119 C121 178.6(8) . . . . ? C117 C116 C119 C122 117.0(9) . . . . ? C115 C116 C119 C122 -59.4(9) . . . . ? C117 C116 C119 C120 -124.3(8) . . . . ? C115 C116 C119 C120 59.3(9) . . . . ? C117 C116 C119 C7AA 92.3(14) . . . . ? C115 C116 C119 C7AA -84.0(14) . . . . ? C117 C116 C119 C6AA -18.0(14) . . . . ? C115 C116 C119 C6AA 165.7(13) . . . . ? C124 N3 C125 O21 -176.7(5) . . . . ? C123 N3 C125 O21 -3.0(8) . . . . ? C126 N4 C128 O24 179.9(10) . . . . ? C127 N4 C128 O24 5.8(17) . . . . ? C130 N5 C131 O22 174.3(12) . . . . ? C129 N5 C131 O22 2(2) . . . . ? Co3 O25 C132 N6 -179.1(8) . . . . ? C133 N6 C132 O25 141.6(14) . . . . ? C134 N6 C132 O25 -34.9(18) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O9 H9A O6 0.84 1.98 2.721(5) 147.0 3_455 O9 H9B O21 0.84 1.86 2.701(5) 173.3 . O10 H10A O12 0.84 1.71 2.537(5) 167.9 2_545 O10 H10B O7 0.84 2.22 2.694(5) 115.5 4_566 O10 H10B O21 0.84 2.41 3.127(5) 143.4 . O15 H15A O8 0.84 2.41 2.947(5) 122.9 . O15 H15A O25 0.84 2.45 2.933(6) 117.6 . O15 H15B O13 0.84 2.00 2.759(5) 149.2 . O15 H15B O14 0.84 2.44 2.846(5) 110.3 . O16 H16A O1 0.84 2.19 2.897(5) 142.3 4_565 O16 H16B O6 0.84 1.91 2.637(5) 144.3 2_454 O17 H17B O5 0.84 1.83 2.656(5) 166.2 2_454 O17 H17A O15 0.84 2.15 2.815(4) 136.4 . O18 H18B O24 0.84 1.82 2.559(8) 145.5 . O18 H18B O24A 0.84 2.20 2.961(17) 150.0 . _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 2.544 _refine_diff_density_min -1.034 _refine_diff_density_rms 0.111 _database_code_depnum_ccdc_archive 'CCDC 935832' ####################################################################### # # 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_MnCc _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C130 H152 Mn3 N4 O23' _chemical_formula_weight 2303.38 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 32.199(4) _cell_length_b 17.4926(19) _cell_length_c 23.786(3) _cell_angle_alpha 90.00 _cell_angle_beta 115.27(2) _cell_angle_gamma 90.00 _cell_volume 12115(3) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 20084 _cell_measurement_theta_min 1.82 _cell_measurement_theta_max 27.49 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.21 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.263 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4876 _exptl_absorpt_coefficient_mu 0.379 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9112 _exptl_absorpt_correction_T_max 0.9247 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2007)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26695 _diffrn_reflns_av_R_equivalents 0.0453 _diffrn_reflns_av_sigmaI/netI 0.0765 _diffrn_reflns_limit_h_min -41 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.47 _diffrn_reflns_theta_max 27.50 _reflns_number_total 17843 _reflns_number_gt 15880 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2007)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2007)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2007)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP in Siemens SHELXTL (Sheldrick, 1994)' _computing_publication_material 'SHELX97 (Sheldrick, 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _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^)+(0.0847P)^2^+26.4748P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.45(2) _refine_ls_number_reflns 17843 _refine_ls_number_parameters 1423 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.0806 _refine_ls_R_factor_gt 0.0722 _refine_ls_wR_factor_ref 0.1808 _refine_ls_wR_factor_gt 0.1723 _refine_ls_goodness_of_fit_ref 1.001 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.50725(3) 0.41639(4) 0.01962(4) 0.02405(18) Uani 1 1 d . . . Mn2 Mn 0.44961(4) 0.42609(5) -0.34007(4) 0.0343(2) Uani 1 1 d . . . Mn3 Mn 0.51312(3) 0.34512(5) -0.17101(4) 0.02621(18) Uani 1 1 d . . . O23 O 0.08337(18) 0.8543(3) -0.3235(2) 0.0591(14) Uani 1 1 d . . . O1 O 0.53524(18) 0.2465(3) -0.2055(2) 0.0441(11) Uani 1 1 d . . . O2 O 0.10964(18) 0.9047(3) -0.2302(2) 0.0499(13) Uani 1 1 d . . . O3 O 0.46534(15) 0.5490(2) -0.32732(18) 0.0308(9) Uani 1 1 d . . . O4 O 0.50160(15) 0.5638(2) -0.22481(18) 0.0322(9) Uani 1 1 d D . . O5 O 0.42939(18) 0.3094(3) -0.3413(2) 0.0484(13) Uani 1 1 d . . . O6 O 0.44625(16) 0.3246(2) -0.2412(2) 0.0438(12) Uani 1 1 d . . . O7 O 0.50473(15) 0.5475(2) 0.0243(2) 0.0314(9) Uani 1 1 d . . . O8 O 0.53467(14) 0.4940(2) -0.03264(19) 0.0300(9) Uani 1 1 d . . . O9 O 0.85594(17) 0.8988(3) -0.0849(2) 0.0535(14) Uani 1 1 d . . . O10 O 0.88326(19) 0.8976(5) 0.0165(3) 0.100(3) Uani 1 1 d U . . O11 O 0.53169(15) 0.3105(2) 0.0027(2) 0.0326(9) Uani 1 1 d . . . O12 O 0.49386(15) 0.2994(2) -0.10150(19) 0.0335(9) Uani 1 1 d . . . O13 O 0.57074(17) 0.4248(3) 0.1051(2) 0.0467(12) Uani 1 1 d . . . O14 O 0.58058(18) 0.3658(3) -0.1005(3) 0.0588(15) Uani 1 1 d . . . O15 O 0.3947(2) 0.4616(3) -0.3151(3) 0.0696(19) Uani 1 1 d . . . O16 O 0.4042(2) 0.4516(5) -0.4291(3) 0.098(3) Uani 1 1 d . . . O17 O 0.48808(15) 0.4551(2) -0.15229(18) 0.0323(9) Uani 1 1 d . . . H17A H 0.4824 0.4859 -0.1822 0.048 Uiso 1 1 d RD . . H17B H 0.5029 0.4666 -0.1147 0.048 Uiso 1 1 d R . . O18 O 0.52585(15) 0.4185(2) -0.2405(2) 0.0318(9) Uani 1 1 d . . . H18A H 0.5146 0.4604 -0.2384 0.048 Uiso 1 1 d RD . . H18B H 0.5530 0.4121 -0.2356 0.048 Uiso 1 1 d R . . O19 O 0.47008(15) 0.3853(2) 0.07018(19) 0.0353(10) Uani 1 1 d . . . H19B H 0.4688 0.4055 0.1014 0.053 Uiso 1 1 d R . . H19A H 0.4413 0.3882 0.0523 0.053 Uiso 1 1 d R . . O20 O 0.44406(14) 0.4054(2) -0.0654(2) 0.0339(10) Uani 1 1 d . . . H20B H 0.4427 0.4021 -0.1014 0.051 Uiso 1 1 d R . . H20A H 0.4214 0.4049 -0.0567 0.051 Uiso 1 1 d R . . O21 O 0.49719(16) 0.3973(3) -0.3750(2) 0.0407(11) Uani 1 1 d . . . H21A H 0.5248 0.3835 -0.3583 0.061 Uiso 1 1 d R . . H21B H 0.4994 0.4146 -0.4066 0.061 Uiso 1 1 d R . . N1 N 0.5280(2) 0.1768(3) -0.2906(3) 0.0483(15) Uani 1 1 d . . . N2 N 0.3560(2) 0.5083(3) -0.2636(3) 0.0487(15) Uani 1 1 d . . . N2A N 0.6130(2) 0.4120(4) 0.2071(3) 0.0547(17) Uani 1 1 d . . . N3A N 0.6268(2) 0.4546(5) -0.0344(4) 0.073(2) Uani 1 1 d . . . C0AA C 0.4304(2) 0.2864(3) -0.2912(3) 0.0319(13) Uani 1 1 d . . . C1 C 0.3144(2) 0.9836(3) -0.2811(3) 0.0251(11) Uani 1 1 d . . . C2 C 0.2936(2) 0.9135(3) -0.2802(3) 0.0255(12) Uani 1 1 d . . . C3 C 0.31529(18) 0.8447(3) -0.2823(2) 0.0209(10) Uani 1 1 d . . . C4 C 0.35844(19) 0.8458(3) -0.2853(2) 0.0225(11) Uani 1 1 d . . . C5 C 0.37905(19) 0.9166(3) -0.2865(2) 0.0213(11) Uani 1 1 d . . . C6 C 0.35740(18) 0.9851(3) -0.2836(2) 0.0206(10) Uani 1 1 d . . . C7 C 0.29146(19) 1.0581(3) -0.2808(3) 0.0249(11) Uani 1 1 d . . . C8 C 0.2938(2) 1.0914(4) -0.2263(3) 0.0378(16) Uani 1 1 d . . . H8 H 0.3073 1.0640 -0.1883 0.045 Uiso 1 1 calc R . . C9 C 0.2764(3) 1.1645(4) -0.2272(3) 0.0394(16) Uani 1 1 d . . . H9 H 0.2795 1.1866 -0.1891 0.047 Uiso 1 1 calc R . . C10 C 0.2552(2) 1.2054(3) -0.2809(3) 0.0303(13) Uani 1 1 d . . . C11 C 0.2516(2) 1.1702(3) -0.3353(3) 0.0420(16) Uani 1 1 d . . . H11 H 0.2367 1.1964 -0.3738 0.050 Uiso 1 1 calc R . . C12 C 0.2689(2) 1.0989(4) -0.3348(3) 0.0408(16) Uani 1 1 d . . . H12 H 0.2652 1.0766 -0.3731 0.049 Uiso 1 1 calc R . . C13 C 0.2399(2) 1.2888(3) -0.2808(3) 0.0378(15) Uani 1 1 d . . . C14 C 0.2264(4) 1.3033(5) -0.2258(4) 0.073(3) Uani 1 1 d . . . H14C H 0.2098 1.3519 -0.2325 0.109 Uiso 1 1 calc R . . H14B H 0.2542 1.3055 -0.1867 0.109 Uiso 1 1 calc R . . H14A H 0.2067 1.2616 -0.2240 0.109 Uiso 1 1 calc R . . C15 C 0.2779(4) 1.3404(5) -0.2759(7) 0.115(5) Uani 1 1 d . . . H15A H 0.3027 1.3374 -0.2338 0.173 Uiso 1 1 calc R . . H15C H 0.2665 1.3930 -0.2845 0.173 Uiso 1 1 calc R . . H15B H 0.2895 1.3248 -0.3060 0.173 Uiso 1 1 calc R . . C17 C 0.1977(3) 1.3082(5) -0.3395(4) 0.066(3) Uani 1 1 d . . . H17E H 0.1935 1.3637 -0.3427 0.099 Uiso 1 1 calc R . . H17C H 0.1707 1.2841 -0.3381 0.099 Uiso 1 1 calc R . . H17D H 0.2016 1.2892 -0.3757 0.099 Uiso 1 1 calc R . . C18 C 0.24802(18) 0.9100(3) -0.2784(3) 0.0211(10) Uani 1 1 d . . . C19 C 0.2085(2) 0.8960(4) -0.3327(3) 0.0431(16) Uani 1 1 d . . . H19 H 0.2106 0.8929 -0.3712 0.052 Uiso 1 1 calc R . . C20 C 0.1659(2) 0.8866(5) -0.3316(3) 0.0435(17) Uani 1 1 d . . . H20 H 0.1399 0.8735 -0.3688 0.052 Uiso 1 1 calc R . . C21 C 0.1613(2) 0.8960(4) -0.2774(3) 0.0321(13) Uani 1 1 d . . . C22 C 0.2003(2) 0.9101(4) -0.2238(3) 0.0439(17) Uani 1 1 d . . . H22 H 0.1980 0.9144 -0.1855 0.053 Uiso 1 1 calc R . . C23 C 0.2427(2) 0.9181(4) -0.2245(3) 0.0386(15) Uani 1 1 d . . . H23 H 0.2688 0.9295 -0.1868 0.046 Uiso 1 1 calc R . . C24 C 0.1149(2) 0.8861(4) -0.2772(3) 0.0396(15) Uani 1 1 d . . . C25 C 0.29122(17) 0.7715(3) -0.2826(2) 0.0219(11) Uani 1 1 d . . . C26 C 0.2641(2) 0.7357(3) -0.3378(3) 0.0338(13) Uani 1 1 d . . . H26 H 0.2665 0.7503 -0.3748 0.041 Uiso 1 1 calc R . . C27 C 0.2336(2) 0.6794(4) -0.3405(3) 0.0366(14) Uani 1 1 d . . . H27 H 0.2150 0.6568 -0.3796 0.044 Uiso 1 1 calc R . . C28 C 0.2290(2) 0.6543(3) -0.2881(3) 0.0257(11) Uani 1 1 d . . . C29 C 0.2578(3) 0.6875(4) -0.2331(3) 0.0410(16) Uani 1 1 d . . . H29 H 0.2567 0.6702 -0.1959 0.049 Uiso 1 1 calc R . . C30 C 0.2887(2) 0.7455(4) -0.2289(3) 0.0407(16) Uani 1 1 d . . . H30 H 0.3079 0.7671 -0.1897 0.049 Uiso 1 1 calc R . . C31 C 0.1910(2) 0.5986(3) -0.2918(3) 0.0339(14) Uani 1 1 d . . . C32 C 0.1551(3) 0.6452(5) -0.2817(5) 0.076(3) Uani 1 1 d . . . H32B H 0.1683 0.6654 -0.2392 0.115 Uiso 1 1 calc R . . H32A H 0.1287 0.6126 -0.2881 0.115 Uiso 1 1 calc R . . H32C H 0.1451 0.6877 -0.3114 0.115 Uiso 1 1 calc R . . C33 C 0.1702(3) 0.5563(5) -0.3535(4) 0.067(3) Uani 1 1 d . . . H33A H 0.1484 0.5180 -0.3525 0.101 Uiso 1 1 calc R . . H33B H 0.1947 0.5309 -0.3607 0.101 Uiso 1 1 calc R . . H33C H 0.1543 0.5928 -0.3872 0.101 Uiso 1 1 calc R . . C34 C 0.2107(3) 0.5400(5) -0.2374(4) 0.061(2) Uani 1 1 d . . . H34B H 0.2188 0.5665 -0.1978 0.092 Uiso 1 1 calc R . . H34C H 0.2382 0.5158 -0.2373 0.092 Uiso 1 1 calc R . . H34A H 0.1876 0.5007 -0.2429 0.092 Uiso 1 1 calc R . . C35 C 0.38390(18) 0.7728(3) -0.2842(3) 0.0242(11) Uani 1 1 d . . . C36 C 0.3794(2) 0.7356(4) -0.3385(3) 0.0352(14) Uani 1 1 d . . . H36 H 0.3565 0.7522 -0.3775 0.042 Uiso 1 1 calc R . . C37 C 0.4076(2) 0.6749(4) -0.3366(3) 0.0356(14) Uani 1 1 d . . . H37 H 0.4046 0.6512 -0.3741 0.043 Uiso 1 1 calc R . . C38 C 0.44019(18) 0.6490(3) -0.2800(2) 0.0240(11) Uani 1 1 d . . . C39 C 0.4440(2) 0.6846(3) -0.2262(3) 0.0394(16) Uani 1 1 d . . . H39 H 0.4662 0.6673 -0.1870 0.047 Uiso 1 1 calc R . . C40 C 0.4159(3) 0.7449(4) -0.2290(3) 0.0426(17) Uani 1 1 d . . . H40 H 0.4188 0.7680 -0.1914 0.051 Uiso 1 1 calc R . . C41 C 0.47143(19) 0.5830(3) -0.2767(3) 0.0242(11) Uani 1 1 d . . . C42 C 0.42511(19) 0.9167(3) -0.2881(3) 0.0247(12) Uani 1 1 d . . . C43 C 0.4298(2) 0.8981(4) -0.3415(3) 0.0346(14) Uani 1 1 d . . . H43 H 0.4033 0.8927 -0.3797 0.042 Uiso 1 1 calc R . . C44 C 0.4733(2) 0.8872(4) -0.3397(3) 0.0415(16) Uani 1 1 d . . . H44 H 0.4756 0.8740 -0.3771 0.050 Uiso 1 1 calc R . . C45 C 0.5133(2) 0.8951(3) -0.2854(3) 0.0312(13) Uani 1 1 d . . . C46 C 0.5083(2) 0.9182(4) -0.2334(3) 0.0357(14) Uani 1 1 d . . . H46 H 0.5350 0.9271 -0.1960 0.043 Uiso 1 1 calc R . . C47 C 0.4648(2) 0.9292(3) -0.2340(3) 0.0295(12) Uani 1 1 d . . . H47 H 0.4625 0.9452 -0.1972 0.035 Uiso 1 1 calc R . . C48 C 0.5660(3) 0.9156(5) -0.3370(4) 0.061(2) Uani 1 1 d . . . H48C H 0.5963 0.9031 -0.3350 0.091 Uiso 1 1 calc R . . H48B H 0.5637 0.9709 -0.3327 0.091 Uiso 1 1 calc R . . H48A H 0.5421 0.8989 -0.3771 0.091 Uiso 1 1 calc R . . C49 C 0.5623(4) 0.7881(5) -0.2926(6) 0.096(4) Uani 1 1 d . . . H49A H 0.5606 0.7619 -0.2573 0.144 Uiso 1 1 calc R . . H49C H 0.5914 0.7753 -0.2943 0.144 Uiso 1 1 calc R . . H49B H 0.5366 0.7717 -0.3312 0.144 Uiso 1 1 calc R . . C50 C 0.5597(2) 0.8749(4) -0.2849(3) 0.0413(16) Uani 1 1 d . . . C51 C 0.5997(3) 0.9005(7) -0.2244(4) 0.077(3) Uani 1 1 d . . . H51A H 0.5968 0.8765 -0.1890 0.116 Uiso 1 1 calc R . . H51B H 0.5990 0.9562 -0.2207 0.116 Uiso 1 1 calc R . . H51C H 0.6288 0.8851 -0.2249 0.116 Uiso 1 1 calc R . . C52 C 0.37866(18) 1.0610(3) -0.2854(3) 0.0232(11) Uani 1 1 d . . . C53 C 0.3955(2) 1.1076(3) -0.2329(3) 0.0295(12) Uani 1 1 d . . . H53 H 0.3957 1.0895 -0.1951 0.035 Uiso 1 1 calc R . . C54 C 0.41229(19) 1.1810(3) -0.2350(3) 0.0287(12) Uani 1 1 d . . . H54 H 0.4233 1.2126 -0.1991 0.034 Uiso 1 1 calc R . . C55 C 0.4128(2) 1.2071(3) -0.2895(3) 0.0284(12) Uani 1 1 d . . . C56 C 0.3958(2) 1.1614(3) -0.3411(3) 0.0301(12) Uani 1 1 d . . . H56 H 0.3954 1.1796 -0.3790 0.036 Uiso 1 1 calc R . . C57 C 0.3792(2) 1.0890(3) -0.3387(3) 0.0274(12) Uani 1 1 d . . . H57 H 0.3680 1.0580 -0.3750 0.033 Uiso 1 1 calc R . . C58 C 0.60500(18) 0.8393(3) -0.0361(2) 0.0216(10) Uani 1 1 d . . . C59 C 0.64800(18) 0.8390(3) -0.0398(2) 0.0208(10) Uani 1 1 d . . . C60 C 0.67008(19) 0.9096(3) -0.0397(3) 0.0232(11) Uani 1 1 d . . . C61 C 0.64992(19) 0.9791(3) -0.0381(2) 0.0229(11) Uani 1 1 d . . . C62 C 0.60644(18) 0.9795(3) -0.0358(2) 0.0218(11) Uani 1 1 d . . . C63 C 0.58459(18) 0.9100(3) -0.0349(2) 0.0218(11) Uani 1 1 d . . . C64 C 0.58446(18) 0.7671(3) -0.0301(2) 0.0201(10) Uani 1 1 d . . . C65 C 0.57122(18) 0.7104(3) -0.0770(2) 0.0238(11) Uani 1 1 d . . . H65 H 0.5753 0.7192 -0.1136 0.029 Uiso 1 1 calc R . . C66 C 0.55246(18) 0.6426(3) -0.0698(3) 0.0265(11) Uani 1 1 d . . . H66 H 0.5447 0.6046 -0.1012 0.032 Uiso 1 1 calc R . . C67 C 0.54458(17) 0.6284(3) -0.0176(2) 0.0212(10) Uani 1 1 d . . . C68 C 0.55654(19) 0.6847(3) 0.0275(3) 0.0244(11) Uani 1 1 d . . . H68 H 0.5510 0.6766 0.0632 0.029 Uiso 1 1 calc R . . C69 C 0.57626(19) 0.7520(3) 0.0215(3) 0.0244(11) Uani 1 1 d . . . H69 H 0.5845 0.7891 0.0536 0.029 Uiso 1 1 calc R . . C70 C 0.52646(19) 0.5533(3) -0.0085(3) 0.0257(11) Uani 1 1 d . . . C71 C 0.67188(18) 0.7672(3) -0.0416(2) 0.0206(10) Uani 1 1 d . . . C72 C 0.68884(18) 0.7175(3) 0.0088(2) 0.0240(11) Uani 1 1 d . . . H72 H 0.6799 0.7243 0.0417 0.029 Uiso 1 1 calc R . . C73 C 0.7185(2) 0.6578(3) 0.0123(3) 0.0277(12) Uani 1 1 d . . . H73 H 0.7297 0.6254 0.0477 0.033 Uiso 1 1 calc R . . C74 C 0.73203(19) 0.6451(3) -0.0351(3) 0.0254(11) Uani 1 1 d . . . C75 C 0.7128(2) 0.6923(3) -0.0873(3) 0.0290(12) Uani 1 1 d . . . H75 H 0.7200 0.6834 -0.1216 0.035 Uiso 1 1 calc R . . C76 C 0.68361(18) 0.7516(3) -0.0906(3) 0.0260(11) Uani 1 1 d . . . H76 H 0.6712 0.7824 -0.1269 0.031 Uiso 1 1 calc R . . C77 C 0.7680(2) 0.5867(4) -0.0311(3) 0.0358(14) Uani 1 1 d . . . C78 C 0.7525(3) 0.5367(4) -0.0867(4) 0.0524(19) Uani 1 1 d . . . H78A H 0.7257 0.5070 -0.0902 0.079 Uiso 1 1 calc R . . H78C H 0.7774 0.5018 -0.0828 0.079 Uiso 1 1 calc R . . H78B H 0.7443 0.5683 -0.1240 0.079 Uiso 1 1 calc R . . C79 C 0.7822(3) 0.5351(4) 0.0273(3) 0.053(2) Uani 1 1 d . . . H79A H 0.7549 0.5106 0.0274 0.080 Uiso 1 1 calc R . . H79B H 0.7971 0.5663 0.0648 0.080 Uiso 1 1 calc R . . H79C H 0.8036 0.4958 0.0265 0.080 Uiso 1 1 calc R . . C80 C 0.8116(3) 0.6310(5) -0.0244(4) 0.059(2) Uani 1 1 d . . . H80C H 0.8366 0.5948 -0.0171 0.088 Uiso 1 1 calc R . . H80A H 0.8207 0.6665 0.0107 0.088 Uiso 1 1 calc R . . H80B H 0.8050 0.6598 -0.0626 0.088 Uiso 1 1 calc R . . C81 C 0.71692(19) 0.9083(3) -0.0399(3) 0.0233(11) Uani 1 1 d . . . C82 C 0.75424(19) 0.8814(3) 0.0129(3) 0.0281(12) Uani 1 1 d . . . H82 H 0.7500 0.8657 0.0484 0.034 Uiso 1 1 calc R . . C83 C 0.7974(2) 0.8775(4) 0.0134(3) 0.0349(14) Uani 1 1 d . . . H83 H 0.8228 0.8589 0.0492 0.042 Uiso 1 1 calc R . . C84 C 0.8038(2) 0.9005(4) -0.0382(3) 0.0301(12) Uani 1 1 d . . . C85 C 0.7668(2) 0.9266(4) -0.0906(3) 0.0312(13) Uani 1 1 d . . . H85 H 0.7708 0.9409 -0.1265 0.037 Uiso 1 1 calc R . . C86 C 0.72390(19) 0.9318(3) -0.0905(3) 0.0269(12) Uani 1 1 d . . . H86 H 0.6989 0.9518 -0.1260 0.032 Uiso 1 1 calc R . . C87 C 0.8514(2) 0.8958(5) -0.0360(3) 0.0421(16) Uani 1 1 d . . . C88 C 0.67378(19) 1.0522(3) -0.0367(3) 0.0239(11) Uani 1 1 d . . . C89 C 0.7145(2) 1.0717(3) 0.0133(3) 0.0307(13) Uani 1 1 d . . . H89 H 0.7273 1.0374 0.0474 0.037 Uiso 1 1 calc R . . C90 C 0.7369(2) 1.1396(3) 0.0150(3) 0.0306(12) Uani 1 1 d . . . H90 H 0.7647 1.1510 0.0502 0.037 Uiso 1 1 calc R . . C91 C 0.7194(2) 1.1920(3) -0.0344(3) 0.0336(13) Uani 1 1 d . . . C92 C 0.6788(2) 1.1723(3) -0.0847(3) 0.0359(14) Uani 1 1 d . . . H92 H 0.6663 1.2063 -0.1190 0.043 Uiso 1 1 calc R . . C93 C 0.6557(2) 1.1041(3) -0.0865(3) 0.0301(13) Uani 1 1 d . . . H93 H 0.6277 1.0927 -0.1215 0.036 Uiso 1 1 calc R . . C94 C 0.7425(3) 1.2693(4) -0.0337(3) 0.0453(17) Uani 1 1 d . . . C95 C 0.7868(3) 1.2802(4) 0.0254(3) 0.0502(19) Uani 1 1 d . . . H95B H 0.8080 1.2383 0.0293 0.075 Uiso 1 1 calc R . . H95A H 0.7797 1.2803 0.0616 0.075 Uiso 1 1 calc R . . H95C H 0.8010 1.3289 0.0232 0.075 Uiso 1 1 calc R . . C96 C 0.7541(3) 1.2723(6) -0.0889(4) 0.074(3) Uani 1 1 d . . . H96B H 0.7745 1.2297 -0.0866 0.111 Uiso 1 1 calc R . . H96C H 0.7694 1.3208 -0.0885 0.111 Uiso 1 1 calc R . . H96A H 0.7258 1.2684 -0.1274 0.111 Uiso 1 1 calc R . . C97 C 0.7082(3) 1.3333(4) -0.0379(5) 0.079(3) Uani 1 1 d . . . H97C H 0.7221 1.3833 -0.0378 0.119 Uiso 1 1 calc R . . H97A H 0.7007 1.3299 -0.0021 0.119 Uiso 1 1 calc R . . H97B H 0.6801 1.3275 -0.0764 0.119 Uiso 1 1 calc R . . C98 C 0.58386(18) 1.0548(3) -0.0378(2) 0.0216(10) Uani 1 1 d . . . C99 C 0.60068(19) 1.1042(3) 0.0125(3) 0.0285(12) Uani 1 1 d . . . H99 H 0.6265 1.0895 0.0493 0.034 Uiso 1 1 calc R . . C100 C 0.5452(2) 1.0765(3) -0.0903(3) 0.0289(12) Uani 1 1 d . . . H10 H 0.5322 1.0421 -0.1243 0.035 Uiso 1 1 calc R . . C101 C 0.53914(18) 0.9112(3) -0.0326(2) 0.0213(11) Uani 1 1 d . . . C102 C 0.5318(2) 0.9486(3) 0.0142(3) 0.0270(12) Uani 1 1 d . . . H10A H 0.5566 0.9747 0.0461 0.032 Uiso 1 1 calc R . . C103 C 0.4888(2) 0.9483(4) 0.0148(3) 0.0303(13) Uani 1 1 d . . . H10B H 0.4846 0.9748 0.0468 0.036 Uiso 1 1 calc R . . C104 C 0.45196(19) 0.9098(3) -0.0308(3) 0.0275(12) Uani 1 1 d . . . C105 C 0.45927(19) 0.8740(4) -0.0773(3) 0.0309(13) Uani 1 1 d . . . H10C H 0.4344 0.8484 -0.1094 0.037 Uiso 1 1 calc R . . C106 C 0.50196(18) 0.8741(3) -0.0788(3) 0.0256(11) Uani 1 1 d . . . H10D H 0.5058 0.8486 -0.1116 0.031 Uiso 1 1 calc R . . C107 C 0.4047(2) 0.9068(5) -0.0311(3) 0.0482(18) Uani 1 1 d . . . C108 C 0.4020(2) 0.9492(5) 0.0230(3) 0.053(2) Uani 1 1 d . . . H10G H 0.4079 1.0037 0.0202 0.079 Uiso 1 1 calc R . . H10F H 0.4250 0.9285 0.0622 0.079 Uiso 1 1 calc R . . H10E H 0.3713 0.9427 0.0215 0.079 Uiso 1 1 calc R . . C109 C 0.3685(3) 0.9384(7) -0.0916(4) 0.084(3) Uani 1 1 d . . . H10J H 0.3763 0.9912 -0.0971 0.126 Uiso 1 1 calc R . . H10H H 0.3385 0.9375 -0.0904 0.126 Uiso 1 1 calc R . . H10I H 0.3674 0.9070 -0.1263 0.126 Uiso 1 1 calc R . . C110 C 0.3936(3) 0.8218(6) -0.0248(5) 0.080(3) Uani 1 1 d . . . H11A H 0.3634 0.8183 -0.0242 0.120 Uiso 1 1 calc R . . H11C H 0.4170 0.8008 0.0140 0.120 Uiso 1 1 calc R . . H11B H 0.3933 0.7927 -0.0601 0.120 Uiso 1 1 calc R . . C111 C 0.5805(2) 0.1747(3) 0.0099(3) 0.0346(14) Uani 1 1 d . . . H11D H 0.5923 0.2078 0.0449 0.042 Uiso 1 1 calc R . . C112 C 0.5431(2) 0.1972(3) -0.0438(3) 0.0259(11) Uani 1 1 d . . . C113 C 0.5252(2) 0.1473(3) -0.0939(3) 0.0300(12) Uani 1 1 d . . . H11E H 0.4993 0.1618 -0.1307 0.036 Uiso 1 1 calc R . . C114 C 0.5215(2) 0.2750(3) -0.0481(3) 0.0245(11) Uani 1 1 d . . . C115 C 0.6155(3) 0.4114(5) 0.2700(4) 0.072(3) Uani 1 1 d . . . H11H H 0.6358 0.4526 0.2944 0.108 Uiso 1 1 calc R . . H11G H 0.6277 0.3621 0.2897 0.108 Uiso 1 1 calc R . . H11F H 0.5847 0.4190 0.2679 0.108 Uiso 1 1 calc R . . C116 C 0.6541(3) 0.3971(5) 0.1989(5) 0.071(3) Uani 1 1 d . . . H11I H 0.6649 0.3451 0.2130 0.106 Uiso 1 1 calc R . . H11K H 0.6779 0.4339 0.2234 0.106 Uiso 1 1 calc R . . H11J H 0.6474 0.4022 0.1549 0.106 Uiso 1 1 calc R . . C117 C 0.5747(3) 0.4243(4) 0.1598(3) 0.0476(18) Uani 1 1 d . . . H11L H 0.5481 0.4334 0.1666 0.057 Uiso 1 1 calc R . . C118 C 0.6316(5) 0.4982(8) -0.0870(7) 0.119(5) Uani 1 1 d . . . H11O H 0.6558 0.5369 -0.0693 0.178 Uiso 1 1 calc R . . H11M H 0.6025 0.5233 -0.1129 0.178 Uiso 1 1 calc R . . H11N H 0.6398 0.4624 -0.1124 0.178 Uiso 1 1 calc R . . C119 C 0.6472(3) 0.4939(6) 0.0235(4) 0.076(3) Uani 1 1 d . . . H11Q H 0.6327 0.5441 0.0195 0.113 Uiso 1 1 calc R . . H11R H 0.6801 0.5006 0.0355 0.113 Uiso 1 1 calc R . . H11P H 0.6428 0.4641 0.0555 0.113 Uiso 1 1 calc R . . C120 C 0.6010(3) 0.4016(6) -0.0537(6) 0.086(4) Uani 1 1 d . . . H12A H 0.5947 0.3810 -0.0212 0.103 Uiso 1 1 calc R . . C121 C 0.5240(3) 0.1781(5) -0.3513(4) 0.063(2) Uani 1 1 d . . . H12D H 0.5339 0.2281 -0.3598 0.095 Uiso 1 1 calc R . . H12B H 0.4919 0.1692 -0.3805 0.095 Uiso 1 1 calc R . . H12C H 0.5434 0.1380 -0.3564 0.095 Uiso 1 1 calc R . . C122 C 0.5186(3) 0.1050(4) -0.2677(4) 0.059(2) Uani 1 1 d . . . H12E H 0.5192 0.1129 -0.2266 0.088 Uiso 1 1 calc R . . H12G H 0.5421 0.0674 -0.2646 0.088 Uiso 1 1 calc R . . H12F H 0.4883 0.0862 -0.2966 0.088 Uiso 1 1 calc R . . C123 C 0.5349(2) 0.2406(4) -0.2583(3) 0.0412(15) Uani 1 1 d . . . H12H H 0.5399 0.2859 -0.2765 0.049 Uiso 1 1 calc R . . C124 C 0.3231(3) 0.5490(6) -0.3142(6) 0.091(4) Uani 1 1 d . . . H12K H 0.3257 0.6037 -0.3045 0.137 Uiso 1 1 calc R . . H12I H 0.2922 0.5312 -0.3221 0.137 Uiso 1 1 calc R . . H12J H 0.3285 0.5403 -0.3513 0.137 Uiso 1 1 calc R . . C125 C 0.3556(4) 0.5184(6) -0.2027(5) 0.088(3) Uani 1 1 d . . . H12M H 0.3827 0.4936 -0.1707 0.132 Uiso 1 1 calc R . . H12L H 0.3278 0.4953 -0.2031 0.132 Uiso 1 1 calc R . . H12N H 0.3562 0.5731 -0.1934 0.132 Uiso 1 1 calc R . . C126 C 0.3891(3) 0.4675(4) -0.2691(4) 0.0534(19) Uani 1 1 d . . . H12O H 0.4099 0.4410 -0.2332 0.064 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mn1 0.0262(4) 0.0188(4) 0.0315(4) -0.0018(3) 0.0165(4) -0.0005(3) Mn2 0.0479(6) 0.0214(4) 0.0463(6) 0.0015(4) 0.0324(5) -0.0007(4) Mn3 0.0274(4) 0.0246(4) 0.0281(4) 0.0018(3) 0.0132(3) 0.0016(3) O23 0.037(3) 0.091(4) 0.051(3) -0.009(3) 0.020(3) -0.004(3) O1 0.061(3) 0.037(2) 0.046(3) -0.002(2) 0.035(3) 0.001(2) O2 0.043(3) 0.061(3) 0.058(3) -0.002(3) 0.033(3) -0.005(2) O3 0.049(3) 0.0228(19) 0.027(2) 0.0009(16) 0.0220(19) 0.0026(17) O4 0.037(2) 0.028(2) 0.029(2) 0.0013(16) 0.0122(18) 0.0102(17) O5 0.062(3) 0.033(2) 0.069(3) 0.004(2) 0.046(3) -0.008(2) O6 0.033(3) 0.028(2) 0.057(3) -0.012(2) 0.005(2) -0.0057(18) O7 0.042(2) 0.0202(18) 0.043(2) -0.0025(18) 0.029(2) -0.0055(17) O8 0.034(2) 0.0211(19) 0.039(2) -0.0023(17) 0.0198(19) -0.0048(16) O9 0.032(3) 0.092(4) 0.044(3) 0.009(3) 0.024(2) 0.007(3) O10 0.025(3) 0.227(8) 0.045(3) 0.026(4) 0.013(3) 0.012(4) O11 0.035(2) 0.023(2) 0.042(2) -0.0018(17) 0.019(2) 0.0070(17) O12 0.040(3) 0.028(2) 0.037(2) 0.0076(18) 0.021(2) 0.0076(18) O13 0.040(3) 0.050(3) 0.050(3) -0.003(2) 0.019(2) -0.003(2) O14 0.035(3) 0.073(4) 0.064(4) -0.020(3) 0.018(3) -0.004(3) O15 0.098(5) 0.047(3) 0.106(5) 0.020(3) 0.084(4) 0.021(3) O16 0.057(4) 0.146(7) 0.043(3) -0.014(4) -0.024(3) -0.028(4) O17 0.045(3) 0.029(2) 0.0223(19) -0.0042(16) 0.0135(19) 0.0073(18) O18 0.038(3) 0.025(2) 0.044(2) -0.0013(17) 0.028(2) -0.0057(17) O19 0.032(2) 0.047(3) 0.034(2) -0.0075(19) 0.0208(19) -0.0090(19) O20 0.025(2) 0.046(2) 0.036(2) 0.0015(19) 0.0181(19) -0.0022(18) O21 0.040(3) 0.048(3) 0.043(3) 0.014(2) 0.028(2) 0.012(2) N1 0.051(4) 0.037(3) 0.065(4) -0.006(3) 0.033(3) 0.005(3) N2 0.039(3) 0.047(3) 0.072(4) 0.014(3) 0.035(3) 0.009(3) N2A 0.051(4) 0.050(4) 0.057(4) -0.006(3) 0.017(3) 0.004(3) N3A 0.029(3) 0.111(6) 0.079(5) -0.047(5) 0.023(3) -0.014(4) C0AA 0.025(3) 0.024(3) 0.051(4) -0.003(3) 0.019(3) 0.001(2) C1 0.031(3) 0.017(2) 0.030(3) -0.005(2) 0.016(2) 0.002(2) C2 0.022(3) 0.024(3) 0.030(3) 0.001(2) 0.011(2) 0.001(2) C3 0.019(2) 0.019(2) 0.026(3) -0.002(2) 0.010(2) 0.0000(19) C4 0.025(3) 0.018(2) 0.022(2) 0.001(2) 0.007(2) 0.000(2) C5 0.028(3) 0.019(2) 0.015(2) -0.0034(18) 0.007(2) -0.001(2) C6 0.022(3) 0.022(2) 0.018(2) 0.001(2) 0.009(2) 0.000(2) C7 0.023(3) 0.022(3) 0.032(3) 0.003(2) 0.014(2) 0.004(2) C8 0.053(4) 0.032(3) 0.033(3) 0.006(3) 0.022(3) 0.017(3) C9 0.059(5) 0.031(3) 0.031(3) 0.000(3) 0.022(3) 0.015(3) C10 0.031(3) 0.026(3) 0.036(3) 0.001(2) 0.016(3) 0.005(2) C11 0.054(4) 0.029(3) 0.034(3) 0.007(3) 0.010(3) 0.019(3) C12 0.050(4) 0.038(3) 0.028(3) -0.004(3) 0.011(3) 0.011(3) C13 0.045(4) 0.021(3) 0.053(4) -0.001(3) 0.027(3) 0.011(3) C14 0.122(9) 0.048(5) 0.063(5) 0.011(4) 0.054(6) 0.043(5) C15 0.110(10) 0.026(4) 0.233(16) 0.008(7) 0.095(11) 0.005(5) C17 0.071(6) 0.052(5) 0.067(5) 0.009(4) 0.021(5) 0.038(4) C18 0.017(2) 0.023(3) 0.027(3) -0.001(2) 0.013(2) 0.0005(19) C19 0.032(4) 0.069(5) 0.033(3) -0.009(3) 0.018(3) -0.008(3) C20 0.026(3) 0.074(5) 0.029(3) -0.013(3) 0.010(3) -0.004(3) C21 0.028(3) 0.039(3) 0.032(3) -0.008(3) 0.015(3) 0.000(3) C22 0.037(4) 0.060(4) 0.036(3) -0.002(3) 0.016(3) -0.003(3) C23 0.018(3) 0.057(4) 0.037(3) -0.006(3) 0.008(3) -0.006(3) C24 0.031(3) 0.047(4) 0.037(3) -0.011(3) 0.011(3) -0.003(3) C25 0.016(2) 0.019(2) 0.029(3) -0.003(2) 0.008(2) -0.0013(18) C26 0.037(3) 0.037(3) 0.027(3) 0.006(2) 0.014(3) -0.006(3) C27 0.039(4) 0.036(3) 0.031(3) -0.004(3) 0.011(3) -0.013(3) C28 0.030(3) 0.019(2) 0.032(3) 0.002(2) 0.018(2) -0.005(2) C29 0.060(5) 0.038(3) 0.023(3) 0.001(3) 0.016(3) -0.018(3) C30 0.052(4) 0.036(3) 0.031(3) -0.008(3) 0.015(3) -0.023(3) C31 0.041(4) 0.027(3) 0.033(3) 0.002(2) 0.015(3) -0.005(3) C32 0.044(5) 0.063(5) 0.132(9) 0.004(6) 0.047(6) -0.008(4) C33 0.080(6) 0.063(5) 0.055(5) -0.006(4) 0.026(5) -0.048(5) C34 0.057(5) 0.049(4) 0.079(6) 0.018(4) 0.030(5) -0.015(4) C35 0.019(3) 0.024(3) 0.034(3) -0.007(2) 0.015(2) -0.003(2) C36 0.028(3) 0.039(3) 0.026(3) 0.001(2) -0.001(2) 0.013(3) C37 0.034(3) 0.040(3) 0.028(3) -0.007(3) 0.009(3) 0.014(3) C38 0.022(3) 0.023(3) 0.026(3) 0.002(2) 0.008(2) 0.004(2) C39 0.060(4) 0.033(3) 0.021(3) 0.000(2) 0.014(3) 0.023(3) C40 0.068(5) 0.035(3) 0.021(3) -0.007(2) 0.015(3) 0.019(3) C41 0.030(3) 0.014(2) 0.034(3) -0.001(2) 0.019(2) 0.002(2) C42 0.024(3) 0.021(3) 0.033(3) 0.007(2) 0.016(2) -0.001(2) C43 0.018(3) 0.057(4) 0.027(3) -0.004(3) 0.008(2) -0.002(3) C44 0.029(3) 0.064(4) 0.034(3) -0.010(3) 0.016(3) -0.003(3) C45 0.021(3) 0.034(3) 0.039(3) 0.002(3) 0.014(3) -0.001(2) C46 0.022(3) 0.045(4) 0.036(3) 0.000(3) 0.009(3) 0.000(2) C47 0.028(3) 0.036(3) 0.024(3) -0.001(2) 0.010(2) 0.001(2) C48 0.031(4) 0.092(6) 0.069(5) 0.008(4) 0.030(4) 0.001(4) C49 0.071(7) 0.052(5) 0.195(13) 0.027(7) 0.086(8) 0.026(5) C50 0.027(3) 0.044(4) 0.055(4) 0.005(3) 0.020(3) 0.008(3) C51 0.021(4) 0.131(9) 0.074(6) 0.018(6) 0.015(4) 0.007(5) C52 0.020(3) 0.020(2) 0.030(3) -0.001(2) 0.011(2) -0.002(2) C53 0.032(3) 0.024(3) 0.029(3) 0.002(2) 0.010(2) -0.007(2) C54 0.026(3) 0.029(3) 0.027(3) -0.009(2) 0.008(2) -0.003(2) C55 0.031(3) 0.024(3) 0.031(3) 0.003(2) 0.013(2) -0.004(2) C56 0.031(3) 0.030(3) 0.028(3) 0.002(2) 0.012(2) -0.004(2) C57 0.034(3) 0.020(3) 0.025(3) -0.004(2) 0.009(2) -0.009(2) C58 0.017(2) 0.024(3) 0.023(2) 0.000(2) 0.008(2) -0.001(2) C59 0.019(3) 0.019(2) 0.025(2) -0.001(2) 0.010(2) 0.0008(19) C60 0.020(3) 0.022(3) 0.027(3) -0.002(2) 0.010(2) 0.000(2) C61 0.025(3) 0.017(2) 0.025(3) 0.002(2) 0.010(2) -0.002(2) C62 0.017(2) 0.023(3) 0.024(3) 0.000(2) 0.008(2) 0.0034(19) C63 0.018(3) 0.025(3) 0.023(3) -0.005(2) 0.009(2) -0.004(2) C64 0.019(2) 0.019(2) 0.021(2) -0.001(2) 0.008(2) 0.0043(19) C65 0.021(3) 0.024(3) 0.024(3) -0.004(2) 0.008(2) -0.002(2) C66 0.018(3) 0.031(3) 0.028(3) -0.001(2) 0.008(2) 0.003(2) C67 0.019(2) 0.018(2) 0.028(3) 0.006(2) 0.011(2) -0.0003(19) C68 0.026(3) 0.024(3) 0.025(3) -0.001(2) 0.014(2) -0.001(2) C69 0.028(3) 0.021(3) 0.027(3) 0.003(2) 0.014(2) 0.000(2) C70 0.022(3) 0.025(3) 0.034(3) -0.002(2) 0.015(2) -0.005(2) C71 0.020(2) 0.017(2) 0.024(2) -0.006(2) 0.009(2) 0.0006(19) C72 0.023(3) 0.027(3) 0.022(2) -0.001(2) 0.009(2) 0.002(2) C73 0.037(3) 0.020(3) 0.027(3) 0.003(2) 0.014(2) 0.010(2) C74 0.026(3) 0.022(3) 0.028(3) 0.002(2) 0.011(2) 0.006(2) C75 0.036(3) 0.030(3) 0.030(3) -0.001(2) 0.022(3) 0.008(2) C76 0.022(3) 0.024(3) 0.030(3) 0.001(2) 0.010(2) 0.008(2) C77 0.035(3) 0.036(3) 0.040(3) 0.003(3) 0.019(3) 0.014(3) C78 0.056(5) 0.039(4) 0.063(5) -0.007(3) 0.026(4) 0.016(3) C79 0.066(5) 0.049(4) 0.049(4) 0.019(3) 0.030(4) 0.031(4) C80 0.031(4) 0.066(5) 0.079(6) 0.008(4) 0.023(4) 0.017(4) C81 0.023(3) 0.017(2) 0.031(3) 0.000(2) 0.013(2) -0.002(2) C82 0.020(3) 0.035(3) 0.030(3) 0.004(2) 0.010(2) 0.002(2) C83 0.016(3) 0.053(4) 0.035(3) 0.003(3) 0.011(2) 0.004(3) C84 0.020(3) 0.039(3) 0.032(3) -0.005(3) 0.011(2) 0.000(2) C85 0.027(3) 0.043(3) 0.029(3) 0.007(2) 0.017(3) 0.000(2) C86 0.021(3) 0.036(3) 0.025(3) 0.003(2) 0.011(2) 0.000(2) C87 0.024(3) 0.074(5) 0.031(3) 0.007(3) 0.015(3) 0.004(3) C88 0.025(3) 0.019(2) 0.035(3) -0.001(2) 0.020(2) -0.001(2) C89 0.028(3) 0.024(3) 0.036(3) 0.005(2) 0.010(3) -0.001(2) C90 0.033(3) 0.024(3) 0.037(3) 0.001(2) 0.016(3) -0.009(2) C91 0.036(3) 0.030(3) 0.042(3) -0.005(3) 0.023(3) -0.011(3) C92 0.039(4) 0.025(3) 0.043(4) 0.000(3) 0.017(3) -0.008(2) C93 0.029(3) 0.023(3) 0.036(3) 0.004(2) 0.012(3) -0.003(2) C94 0.044(4) 0.035(3) 0.059(4) -0.005(3) 0.023(4) -0.017(3) C95 0.054(5) 0.040(4) 0.058(4) -0.005(3) 0.025(4) -0.024(3) C96 0.070(6) 0.096(7) 0.050(5) 0.016(4) 0.020(4) -0.049(5) C97 0.082(7) 0.025(4) 0.114(8) 0.004(4) 0.026(6) -0.012(4) C98 0.022(3) 0.019(2) 0.029(3) 0.004(2) 0.016(2) 0.003(2) C99 0.023(3) 0.024(3) 0.029(3) 0.000(2) 0.002(2) 0.004(2) C100 0.038(3) 0.021(3) 0.027(3) -0.005(2) 0.013(3) 0.002(2) C101 0.020(3) 0.020(2) 0.026(3) 0.010(2) 0.012(2) 0.0075(19) C102 0.029(3) 0.024(3) 0.030(3) -0.003(2) 0.015(2) 0.002(2) C103 0.032(3) 0.039(3) 0.030(3) 0.002(2) 0.022(3) 0.006(2) C104 0.017(3) 0.030(3) 0.033(3) 0.002(2) 0.008(2) 0.000(2) C105 0.016(3) 0.046(3) 0.023(3) -0.002(2) 0.001(2) 0.001(2) C106 0.020(3) 0.031(3) 0.026(3) -0.004(2) 0.009(2) 0.003(2) C107 0.026(3) 0.082(5) 0.043(4) -0.009(4) 0.021(3) -0.005(3) C108 0.029(4) 0.093(6) 0.046(4) -0.004(4) 0.025(3) 0.012(4) C109 0.031(4) 0.168(11) 0.047(5) -0.004(6) 0.011(4) 0.027(6) C110 0.069(6) 0.095(7) 0.100(7) -0.032(6) 0.059(6) -0.047(5) C111 0.039(4) 0.026(3) 0.040(3) -0.009(2) 0.017(3) 0.000(2) C112 0.030(3) 0.019(3) 0.036(3) 0.005(2) 0.021(2) 0.005(2) C113 0.033(3) 0.026(3) 0.030(3) 0.001(2) 0.013(2) 0.006(2) C114 0.035(3) 0.014(2) 0.032(3) 0.002(2) 0.021(2) 0.006(2) C115 0.079(7) 0.058(5) 0.057(5) 0.000(4) 0.008(5) 0.009(5) C116 0.062(6) 0.062(5) 0.089(7) 0.009(5) 0.033(5) 0.014(4) C117 0.041(4) 0.060(5) 0.031(3) 0.003(3) 0.004(3) 0.004(3) C118 0.106(11) 0.120(11) 0.160(13) -0.002(10) 0.085(10) 0.029(8) C119 0.050(5) 0.077(6) 0.075(6) -0.037(5) 0.004(5) -0.002(4) C120 0.026(4) 0.091(7) 0.136(9) -0.065(7) 0.030(5) -0.008(4) C121 0.077(6) 0.062(5) 0.051(5) -0.014(4) 0.027(5) -0.007(4) C122 0.075(6) 0.029(3) 0.073(5) 0.001(4) 0.032(5) 0.006(3) C123 0.043(4) 0.037(4) 0.047(4) 0.000(3) 0.022(3) -0.001(3) C124 0.060(6) 0.097(8) 0.132(9) 0.058(7) 0.055(7) 0.043(6) C125 0.108(9) 0.074(7) 0.111(9) -0.016(6) 0.074(8) 0.011(6) C126 0.057(5) 0.040(4) 0.079(6) 0.010(4) 0.043(4) 0.002(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mn1 O19 2.098(4) . ? Mn1 O11 2.118(4) . ? Mn1 O20 2.181(4) . ? Mn1 O13 2.188(5) . ? Mn1 O8 2.259(4) . ? Mn1 O7 2.299(4) . ? Mn1 C70 2.630(5) . ? Mn2 O16 2.044(6) . ? Mn2 O21 2.093(4) . ? Mn2 O5 2.138(4) . ? Mn2 O15 2.181(5) . ? Mn2 O3 2.200(4) . ? Mn3 O6 2.117(4) . ? Mn3 O14 2.134(5) . ? Mn3 O12 2.152(4) . ? Mn3 O1 2.158(4) . ? Mn3 O17 2.204(4) . ? Mn3 O18 2.264(4) . ? O23 C24 1.264(8) . ? O1 C123 1.253(8) . ? O2 C24 1.244(8) . ? O3 C41 1.282(6) . ? O4 C41 1.247(7) . ? O5 C0AA 1.247(8) . ? O6 C0AA 1.266(7) . ? O7 C70 1.255(7) . ? O8 C70 1.267(7) . ? O9 C87 1.234(8) . ? O10 C87 1.234(8) . ? O11 C114 1.272(7) . ? O12 C114 1.273(7) . ? O13 C117 1.252(8) . ? O14 C120 1.198(10) . ? O15 C126 1.188(9) . ? O17 H17A 0.8476 . ? O17 H17B 0.8384 . ? O18 H18A 0.8295 . ? O18 H18B 0.8399 . ? O19 H19B 0.8399 . ? O19 H19A 0.8401 . ? O20 H20B 0.8400 . ? O20 H20A 0.8398 . ? O21 H21A 0.8399 . ? O21 H21B 0.8396 . ? N1 C123 1.319(9) . ? N1 C121 1.396(9) . ? N1 C122 1.450(9) . ? N2 C126 1.334(9) . ? N2 C124 1.412(10) . ? N2 C125 1.464(11) . ? N2A C117 1.283(9) . ? N2A C116 1.442(11) . ? N2A C115 1.462(11) . ? N3A C120 1.198(11) . ? N3A C119 1.424(10) . ? N3A C118 1.530(15) . ? C0AA C55 1.505(8) 1_545 ? C1 C2 1.400(8) . ? C1 C6 1.411(7) . ? C1 C7 1.501(7) . ? C2 C3 1.402(7) . ? C2 C18 1.489(7) . ? C3 C4 1.422(7) . ? C3 C25 1.496(7) . ? C4 C5 1.410(7) . ? C4 C35 1.512(7) . ? C5 C6 1.404(7) . ? C5 C42 1.499(8) . ? C6 C52 1.502(7) . ? C7 C12 1.375(8) . ? C7 C8 1.393(8) . ? C8 C9 1.391(8) . ? C8 H8 0.9500 . ? C9 C10 1.368(8) . ? C9 H9 0.9500 . ? C10 C11 1.393(8) . ? C10 C13 1.540(8) . ? C11 C12 1.364(8) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C15 1.484(12) . ? C13 C17 1.513(10) . ? C13 C14 1.565(10) . ? C14 H14C 0.9800 . ? C14 H14B 0.9800 . ? C14 H14A 0.9800 . ? C15 H15A 0.9800 . ? C15 H15C 0.9800 . ? C15 H15B 0.9800 . ? C17 H17E 0.9800 . ? C17 H17C 0.9800 . ? C17 H17D 0.9800 . ? C18 C23 1.373(8) . ? C18 C19 1.394(8) . ? C19 C20 1.392(9) . ? C19 H19 0.9500 . ? C20 C21 1.370(8) . ? C20 H20 0.9500 . ? C21 C22 1.377(9) . ? C21 C24 1.506(9) . ? C22 C23 1.379(9) . ? C22 H22 0.9500 . ? C23 H23 0.9500 . ? C25 C26 1.378(8) . ? C25 C30 1.390(8) . ? C26 C27 1.373(8) . ? C26 H26 0.9500 . ? C27 C28 1.389(8) . ? C27 H27 0.9500 . ? C28 C29 1.369(8) . ? C28 C31 1.536(8) . ? C29 C30 1.393(8) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.516(10) . ? C31 C33 1.521(9) . ? C31 C34 1.557(10) . ? C32 H32B 0.9800 . ? C32 H32A 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C34 H34A 0.9800 . ? C35 C40 1.368(8) . ? C35 C36 1.397(8) . ? C36 C37 1.386(8) . ? C36 H36 0.9500 . ? C37 C38 1.383(8) . ? C37 H37 0.9500 . ? C38 C39 1.382(7) . ? C38 C41 1.511(7) . ? C39 C40 1.372(8) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C42 C43 1.381(8) . ? C42 C47 1.389(8) . ? C43 C44 1.395(8) . ? C43 H43 0.9500 . ? C44 C45 1.388(9) . ? C44 H44 0.9500 . ? C45 C46 1.373(9) . ? C45 C50 1.530(8) . ? C46 C47 1.411(8) . ? C46 H46 0.9500 . ? C47 H47 0.9500 . ? C48 C50 1.516(10) . ? C48 H48C 0.9800 . ? C48 H48B 0.9800 . ? C48 H48A 0.9800 . ? C49 C50 1.536(11) . ? C49 H49A 0.9800 . ? C49 H49C 0.9800 . ? C49 H49B 0.9800 . ? C50 C51 1.531(11) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 C57 1.368(8) . ? C52 C53 1.393(8) . ? C53 C54 1.401(8) . ? C53 H53 0.9500 . ? C54 C55 1.381(8) . ? C54 H54 0.9500 . ? C55 C56 1.367(8) . ? C55 C0AA 1.505(8) 1_565 ? C56 C57 1.386(7) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C58 C63 1.406(7) . ? C58 C59 1.424(7) . ? C58 C64 1.461(7) . ? C59 C60 1.425(7) . ? C59 C71 1.482(7) . ? C60 C61 1.387(7) . ? C60 C81 1.511(8) . ? C61 C62 1.424(7) . ? C61 C88 1.484(7) . ? C62 C63 1.410(7) . ? C62 C98 1.495(7) . ? C63 C101 1.488(7) . ? C64 C69 1.388(7) . ? C64 C65 1.415(7) . ? C65 C66 1.373(8) . ? C65 H65 0.9500 . ? C66 C67 1.391(7) . ? C66 H66 0.9500 . ? C67 C68 1.385(7) . ? C67 C70 1.490(7) . ? C68 C69 1.373(8) . ? C68 H68 0.9500 . ? C69 H69 0.9500 . ? C71 C72 1.389(7) . ? C71 C76 1.397(7) . ? C72 C73 1.392(7) . ? C72 H72 0.9500 . ? C73 C74 1.390(8) . ? C73 H73 0.9500 . ? C74 C75 1.398(8) . ? C74 C77 1.516(8) . ? C75 C76 1.378(7) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C77 C78 1.484(9) . ? C77 C79 1.552(9) . ? C77 C80 1.552(10) . ? C78 H78A 0.9800 . ? C78 H78C 0.9800 . ? C78 H78B 0.9800 . ? C79 H79A 0.9800 . ? C79 H79B 0.9800 . ? C79 H79C 0.9800 . ? C80 H80C 0.9800 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C81 C86 1.377(8) . ? C81 C82 1.399(8) . ? C82 C83 1.388(8) . ? C82 H82 0.9500 . ? C83 C84 1.386(8) . ? C83 H83 0.9500 . ? C84 C85 1.383(8) . ? C84 C87 1.514(8) . ? C85 C86 1.386(8) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C88 C89 1.384(8) . ? C88 C93 1.407(8) . ? C89 C90 1.382(8) . ? C89 H89 0.9500 . ? C90 C91 1.405(8) . ? C90 H90 0.9500 . ? C91 C92 1.387(9) . ? C91 C94 1.541(8) . ? C92 C93 1.397(8) . ? C92 H92 0.9500 . ? C93 H93 0.9500 . ? C94 C96 1.510(11) . ? C94 C95 1.527(10) . ? C94 C97 1.547(12) . ? C95 H95B 0.9800 . ? C95 H95A 0.9800 . ? C95 H95C 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C96 H96A 0.9800 . ? C97 H97C 0.9800 . ? C97 H97A 0.9800 . ? C97 H97B 0.9800 . ? C98 C99 1.385(7) . ? C98 C100 1.388(8) . ? C99 C111 1.383(8) 1_565 ? C99 H99 0.9500 . ? C100 C113 1.380(7) 1_565 ? C100 H10 0.9500 . ? C101 C106 1.392(8) . ? C101 C102 1.396(7) . ? C102 C103 1.391(8) . ? C102 H10A 0.9500 . ? C103 C104 1.394(8) . ? C103 H10B 0.9500 . ? C104 C105 1.375(8) . ? C104 C107 1.521(8) . ? C105 C106 1.390(7) . ? C105 H10C 0.9500 . ? C106 H10D 0.9500 . ? C107 C109 1.517(11) . ? C107 C108 1.519(10) . ? C107 C110 1.551(12) . ? C108 H10G 0.9800 . ? C108 H10F 0.9800 . ? C108 H10E 0.9800 . ? C109 H10J 0.9800 . ? C109 H10H 0.9800 . ? C109 H10I 0.9800 . ? C110 H11A 0.9800 . ? C110 H11C 0.9800 . ? C110 H11B 0.9800 . ? C111 C99 1.383(8) 1_545 ? C111 C112 1.386(8) . ? C111 H11D 0.9500 . ? C112 C113 1.390(8) . ? C112 C114 1.511(7) . ? C113 C100 1.380(7) 1_545 ? C113 H11E 0.9500 . ? C115 H11H 0.9800 . ? C115 H11G 0.9800 . ? C115 H11F 0.9800 . ? C116 H11I 0.9800 . ? C116 H11K 0.9800 . ? C116 H11J 0.9800 . ? C117 H11L 0.9500 . ? C118 H11O 0.9800 . ? C118 H11M 0.9800 . ? C118 H11N 0.9800 . ? C119 H11Q 0.9800 . ? C119 H11R 0.9800 . ? C119 H11P 0.9800 . ? C120 H12A 0.9500 . ? C121 H12D 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C122 H12E 0.9800 . ? C122 H12G 0.9800 . ? C122 H12F 0.9800 . ? C123 H12H 0.9500 . ? C124 H12K 0.9800 . ? C124 H12I 0.9800 . ? C124 H12J 0.9800 . ? C125 H12M 0.9800 . ? C125 H12L 0.9800 . ? C125 H12N 0.9800 . ? C126 H12O 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O19 Mn1 O11 103.34(17) . . ? O19 Mn1 O20 88.53(17) . . ? O11 Mn1 O20 91.25(16) . . ? O19 Mn1 O13 91.14(18) . . ? O11 Mn1 O13 87.71(18) . . ? O20 Mn1 O13 178.80(18) . . ? O19 Mn1 O8 157.45(16) . . ? O11 Mn1 O8 99.06(16) . . ? O20 Mn1 O8 88.38(15) . . ? O13 Mn1 O8 92.37(17) . . ? O19 Mn1 O7 100.96(16) . . ? O11 Mn1 O7 154.94(16) . . ? O20 Mn1 O7 95.45(16) . . ? O13 Mn1 O7 85.74(17) . . ? O8 Mn1 O7 57.16(14) . . ? O19 Mn1 C70 129.44(18) . . ? O11 Mn1 C70 127.00(17) . . ? O20 Mn1 C70 94.14(17) . . ? O13 Mn1 C70 86.96(18) . . ? O8 Mn1 C70 28.78(15) . . ? O7 Mn1 C70 28.51(15) . . ? O16 Mn2 O21 87.8(3) . . ? O16 Mn2 O5 96.6(3) . . ? O21 Mn2 O5 92.02(18) . . ? O16 Mn2 O15 85.2(3) . . ? O21 Mn2 O15 172.9(2) . . ? O5 Mn2 O15 89.9(2) . . ? O16 Mn2 O3 87.2(2) . . ? O21 Mn2 O3 97.19(17) . . ? O5 Mn2 O3 170.20(17) . . ? O15 Mn2 O3 81.34(19) . . ? O6 Mn3 O14 179.8(2) . . ? O6 Mn3 O12 90.75(19) . . ? O14 Mn3 O12 89.4(2) . . ? O6 Mn3 O1 87.38(19) . . ? O14 Mn3 O1 92.5(2) . . ? O12 Mn3 O1 104.22(16) . . ? O6 Mn3 O17 88.31(16) . . ? O14 Mn3 O17 91.74(19) . . ? O12 Mn3 O17 85.35(16) . . ? O1 Mn3 O17 169.55(16) . . ? O6 Mn3 O18 87.74(18) . . ? O14 Mn3 O18 92.1(2) . . ? O12 Mn3 O18 166.60(15) . . ? O1 Mn3 O18 89.02(16) . . ? O17 Mn3 O18 81.30(15) . . ? C123 O1 Mn3 125.7(4) . . ? C41 O3 Mn2 121.1(3) . . ? C0AA O5 Mn2 114.3(4) . . ? C0AA O6 Mn3 134.2(4) . . ? C70 O7 Mn1 90.6(3) . . ? C70 O8 Mn1 92.1(3) . . ? C114 O11 Mn1 129.9(4) . . ? C114 O12 Mn3 125.6(4) . . ? C117 O13 Mn1 127.2(5) . . ? C120 O14 Mn3 142.2(5) . . ? C126 O15 Mn2 137.4(6) . . ? Mn3 O17 H17A 110.5 . . ? Mn3 O17 H17B 109.5 . . ? H17A O17 H17B 124.4 . . ? Mn3 O18 H18A 103.8 . . ? Mn3 O18 H18B 109.1 . . ? H18A O18 H18B 124.3 . . ? Mn1 O19 H19B 130.7 . . ? Mn1 O19 H19A 118.0 . . ? H19B O19 H19A 87.9 . . ? Mn1 O20 H20B 125.1 . . ? Mn1 O20 H20A 109.7 . . ? H20B O20 H20A 125.2 . . ? Mn2 O21 H21A 133.4 . . ? Mn2 O21 H21B 128.6 . . ? H21A O21 H21B 92.9 . . ? C123 N1 C121 120.5(7) . . ? C123 N1 C122 121.7(7) . . ? C121 N1 C122 117.4(7) . . ? C126 N2 C124 121.7(8) . . ? C126 N2 C125 120.4(7) . . ? C124 N2 C125 117.6(8) . . ? C117 N2A C116 120.4(7) . . ? C117 N2A C115 120.7(8) . . ? C116 N2A C115 118.8(7) . . ? C120 N3A C119 134.7(11) . . ? C120 N3A C118 111.5(10) . . ? C119 N3A C118 112.6(9) . . ? O5 C0AA O6 124.2(6) . . ? O5 C0AA C55 117.9(5) . 1_545 ? O6 C0AA C55 117.9(6) . 1_545 ? C2 C1 C6 120.1(5) . . ? C2 C1 C7 121.4(5) . . ? C6 C1 C7 118.5(5) . . ? C1 C2 C3 120.2(5) . . ? C1 C2 C18 121.3(5) . . ? C3 C2 C18 118.5(5) . . ? C2 C3 C4 120.1(5) . . ? C2 C3 C25 118.1(5) . . ? C4 C3 C25 121.8(5) . . ? C5 C4 C3 119.5(5) . . ? C5 C4 C35 119.0(5) . . ? C3 C4 C35 121.5(5) . . ? C6 C5 C4 120.0(5) . . ? C6 C5 C42 121.1(5) . . ? C4 C5 C42 118.8(5) . . ? C5 C6 C1 120.1(5) . . ? C5 C6 C52 120.8(5) . . ? C1 C6 C52 119.0(5) . . ? C12 C7 C8 116.7(5) . . ? C12 C7 C1 120.7(5) . . ? C8 C7 C1 122.5(5) . . ? C9 C8 C7 120.6(6) . . ? C9 C8 H8 119.7 . . ? C7 C8 H8 119.7 . . ? C10 C9 C8 122.1(6) . . ? C10 C9 H9 118.9 . . ? C8 C9 H9 118.9 . . ? C9 C10 C11 116.6(5) . . ? C9 C10 C13 121.8(5) . . ? C11 C10 C13 121.4(5) . . ? C12 C11 C10 121.6(6) . . ? C12 C11 H11 119.2 . . ? C10 C11 H11 119.2 . . ? C11 C12 C7 122.3(6) . . ? C11 C12 H12 118.8 . . ? C7 C12 H12 118.8 . . ? C15 C13 C17 108.8(8) . . ? C15 C13 C10 108.9(6) . . ? C17 C13 C10 111.9(6) . . ? C15 C13 C14 110.4(8) . . ? C17 C13 C14 105.9(6) . . ? C10 C13 C14 111.0(5) . . ? C13 C14 H14C 109.5 . . ? C13 C14 H14B 109.5 . . ? H14C C14 H14B 109.5 . . ? C13 C14 H14A 109.5 . . ? H14C C14 H14A 109.5 . . ? H14B C14 H14A 109.5 . . ? C13 C15 H15A 109.5 . . ? C13 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? C13 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? H15C C15 H15B 109.5 . . ? C13 C17 H17E 109.5 . . ? C13 C17 H17C 109.5 . . ? H17E C17 H17C 109.5 . . ? C13 C17 H17D 109.5 . . ? H17E C17 H17D 109.5 . . ? H17C C17 H17D 109.5 . . ? C23 C18 C19 117.1(5) . . ? C23 C18 C2 122.7(5) . . ? C19 C18 C2 120.2(5) . . ? C20 C19 C18 121.4(6) . . ? C20 C19 H19 119.3 . . ? C18 C19 H19 119.3 . . ? C21 C20 C19 120.4(6) . . ? C21 C20 H20 119.8 . . ? C19 C20 H20 119.8 . . ? C20 C21 C22 118.0(6) . . ? C20 C21 C24 119.7(6) . . ? C22 C21 C24 122.2(6) . . ? C21 C22 C23 121.7(7) . . ? C21 C22 H22 119.1 . . ? C23 C22 H22 119.1 . . ? C18 C23 C22 121.2(6) . . ? C18 C23 H23 119.4 . . ? C22 C23 H23 119.4 . . ? O2 C24 O23 122.1(7) . . ? O2 C24 C21 119.2(6) . . ? O23 C24 C21 118.5(6) . . ? C26 C25 C30 117.7(5) . . ? C26 C25 C3 120.7(5) . . ? C30 C25 C3 120.5(5) . . ? C27 C26 C25 121.3(6) . . ? C27 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C26 C27 C28 122.3(6) . . ? C26 C27 H27 118.9 . . ? C28 C27 H27 118.9 . . ? C29 C28 C27 115.8(5) . . ? C29 C28 C31 121.5(5) . . ? C27 C28 C31 122.5(5) . . ? C28 C29 C30 123.3(6) . . ? C28 C29 H29 118.3 . . ? C30 C29 H29 118.3 . . ? C25 C30 C29 119.5(5) . . ? C25 C30 H30 120.2 . . ? C29 C30 H30 120.2 . . ? C32 C31 C33 111.3(7) . . ? C32 C31 C28 107.0(5) . . ? C33 C31 C28 112.0(5) . . ? C32 C31 C34 106.9(7) . . ? C33 C31 C34 109.7(6) . . ? C28 C31 C34 109.8(5) . . ? C31 C32 H32B 109.5 . . ? C31 C32 H32A 109.5 . . ? H32B C32 H32A 109.5 . . ? C31 C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C31 C34 H34B 109.5 . . ? C31 C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C31 C34 H34A 109.5 . . ? H34B C34 H34A 109.5 . . ? H34C C34 H34A 109.5 . . ? C40 C35 C36 117.4(5) . . ? C40 C35 C4 119.9(5) . . ? C36 C35 C4 122.4(5) . . ? C37 C36 C35 121.3(5) . . ? C37 C36 H36 119.4 . . ? C35 C36 H36 119.4 . . ? C38 C37 C36 119.8(5) . . ? C38 C37 H37 120.1 . . ? C36 C37 H37 120.1 . . ? C39 C38 C37 119.0(5) . . ? C39 C38 C41 120.1(5) . . ? C37 C38 C41 120.9(5) . . ? C40 C39 C38 120.3(5) . . ? C40 C39 H39 119.8 . . ? C38 C39 H39 119.8 . . ? C35 C40 C39 122.1(5) . . ? C35 C40 H40 118.9 . . ? C39 C40 H40 118.9 . . ? O4 C41 O3 123.1(5) . . ? O4 C41 C38 118.6(5) . . ? O3 C41 C38 118.3(5) . . ? C43 C42 C47 118.0(5) . . ? C43 C42 C5 121.4(5) . . ? C47 C42 C5 120.4(5) . . ? C42 C43 C44 120.5(5) . . ? C42 C43 H43 119.7 . . ? C44 C43 H43 119.7 . . ? C45 C44 C43 122.3(6) . . ? C45 C44 H44 118.9 . . ? C43 C44 H44 118.9 . . ? C46 C45 C44 116.7(6) . . ? C46 C45 C50 123.3(6) . . ? C44 C45 C50 120.0(6) . . ? C45 C46 C47 122.0(6) . . ? C45 C46 H46 119.0 . . ? C47 C46 H46 119.0 . . ? C42 C47 C46 120.3(5) . . ? C42 C47 H47 119.9 . . ? C46 C47 H47 119.9 . . ? C50 C48 H48C 109.5 . . ? C50 C48 H48B 109.5 . . ? H48C C48 H48B 109.5 . . ? C50 C48 H48A 109.5 . . ? H48C C48 H48A 109.5 . . ? H48B C48 H48A 109.5 . . ? C50 C49 H49A 109.5 . . ? C50 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? C50 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? H49C C49 H49B 109.5 . . ? C48 C50 C45 110.9(6) . . ? C48 C50 C51 106.2(7) . . ? C45 C50 C51 111.5(6) . . ? C48 C50 C49 109.4(7) . . ? C45 C50 C49 109.2(6) . . ? C51 C50 C49 109.5(8) . . ? C50 C51 H51A 109.5 . . ? C50 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C50 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C57 C52 C53 117.9(5) . . ? C57 C52 C6 121.9(5) . . ? C53 C52 C6 120.0(5) . . ? C52 C53 C54 120.8(5) . . ? C52 C53 H53 119.6 . . ? C54 C53 H53 119.6 . . ? C55 C54 C53 119.7(5) . . ? C55 C54 H54 120.2 . . ? C53 C54 H54 120.2 . . ? C56 C55 C54 119.3(5) . . ? C56 C55 C0AA 121.7(5) . 1_565 ? C54 C55 C0AA 119.0(5) . 1_565 ? C55 C56 C57 120.7(5) . . ? C55 C56 H56 119.7 . . ? C57 C56 H56 119.7 . . ? C52 C57 C56 121.6(5) . . ? C52 C57 H57 119.2 . . ? C56 C57 H57 119.2 . . ? C63 C58 C59 118.7(5) . . ? C63 C58 C64 121.5(5) . . ? C59 C58 C64 119.7(5) . . ? C58 C59 C60 119.6(5) . . ? C58 C59 C71 122.3(5) . . ? C60 C59 C71 118.0(5) . . ? C61 C60 C59 121.4(5) . . ? C61 C60 C81 119.5(5) . . ? C59 C60 C81 119.1(5) . . ? C60 C61 C62 119.0(5) . . ? C60 C61 C88 120.8(5) . . ? C62 C61 C88 120.2(5) . . ? C63 C62 C61 120.1(5) . . ? C63 C62 C98 121.4(5) . . ? C61 C62 C98 118.4(5) . . ? C58 C63 C62 121.2(5) . . ? C58 C63 C101 119.3(5) . . ? C62 C63 C101 119.5(5) . . ? C69 C64 C65 117.2(5) . . ? C69 C64 C58 121.1(5) . . ? C65 C64 C58 121.7(5) . . ? C66 C65 C64 120.5(5) . . ? C66 C65 H65 119.7 . . ? C64 C65 H65 119.7 . . ? C65 C66 C67 121.5(5) . . ? C65 C66 H66 119.2 . . ? C67 C66 H66 119.2 . . ? C68 C67 C66 117.8(5) . . ? C68 C67 C70 120.7(5) . . ? C66 C67 C70 121.3(5) . . ? C69 C68 C67 121.2(5) . . ? C69 C68 H68 119.4 . . ? C67 C68 H68 119.4 . . ? C68 C69 C64 121.7(5) . . ? C68 C69 H69 119.1 . . ? C64 C69 H69 119.1 . . ? O7 C70 O8 119.7(5) . . ? O7 C70 C67 121.3(5) . . ? O8 C70 C67 119.0(5) . . ? O7 C70 Mn1 60.9(3) . . ? O8 C70 Mn1 59.2(3) . . ? C67 C70 Mn1 171.4(4) . . ? C72 C71 C76 116.7(5) . . ? C72 C71 C59 121.6(5) . . ? C76 C71 C59 121.1(5) . . ? C71 C72 C73 121.9(5) . . ? C71 C72 H72 119.0 . . ? C73 C72 H72 119.0 . . ? C74 C73 C72 121.0(5) . . ? C74 C73 H73 119.5 . . ? C72 C73 H73 119.5 . . ? C73 C74 C75 116.9(5) . . ? C73 C74 C77 123.5(5) . . ? C75 C74 C77 119.5(5) . . ? C76 C75 C74 121.8(5) . . ? C76 C75 H75 119.1 . . ? C74 C75 H75 119.1 . . ? C75 C76 C71 121.4(5) . . ? C75 C76 H76 119.3 . . ? C71 C76 H76 119.3 . . ? C78 C77 C74 112.6(6) . . ? C78 C77 C79 108.3(6) . . ? C74 C77 C79 112.0(5) . . ? C78 C77 C80 109.2(6) . . ? C74 C77 C80 107.6(5) . . ? C79 C77 C80 106.9(6) . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? H78C C78 H78B 109.5 . . ? C77 C79 H79A 109.5 . . ? C77 C79 H79B 109.5 . . ? H79A C79 H79B 109.5 . . ? C77 C79 H79C 109.5 . . ? H79A C79 H79C 109.5 . . ? H79B C79 H79C 109.5 . . ? C77 C80 H80C 109.5 . . ? C77 C80 H80A 109.5 . . ? H80C C80 H80A 109.5 . . ? C77 C80 H80B 109.5 . . ? H80C C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C86 C81 C82 119.2(5) . . ? C86 C81 C60 122.3(5) . . ? C82 C81 C60 118.5(5) . . ? C83 C82 C81 119.8(5) . . ? C83 C82 H82 120.1 . . ? C81 C82 H82 120.1 . . ? C84 C83 C82 120.2(6) . . ? C84 C83 H83 119.9 . . ? C82 C83 H83 119.9 . . ? C85 C84 C83 120.0(6) . . ? C85 C84 C87 121.1(6) . . ? C83 C84 C87 118.9(5) . . ? C84 C85 C86 119.7(5) . . ? C84 C85 H85 120.2 . . ? C86 C85 H85 120.2 . . ? C81 C86 C85 121.1(5) . . ? C81 C86 H86 119.5 . . ? C85 C86 H86 119.5 . . ? O9 C87 O10 124.9(6) . . ? O9 C87 C84 119.5(6) . . ? O10 C87 C84 115.2(6) . . ? C89 C88 C93 117.6(5) . . ? C89 C88 C61 121.6(5) . . ? C93 C88 C61 120.8(5) . . ? C90 C89 C88 122.0(5) . . ? C90 C89 H89 119.0 . . ? C88 C89 H89 119.0 . . ? C89 C90 C91 121.1(6) . . ? C89 C90 H90 119.4 . . ? C91 C90 H90 119.4 . . ? C92 C91 C90 117.0(5) . . ? C92 C91 C94 120.1(6) . . ? C90 C91 C94 122.9(6) . . ? C91 C92 C93 122.2(6) . . ? C91 C92 H92 118.9 . . ? C93 C92 H92 118.9 . . ? C92 C93 C88 120.1(5) . . ? C92 C93 H93 120.0 . . ? C88 C93 H93 120.0 . . ? C96 C94 C95 108.5(6) . . ? C96 C94 C91 108.6(6) . . ? C95 C94 C91 112.1(6) . . ? C96 C94 C97 110.7(8) . . ? C95 C94 C97 109.2(6) . . ? C91 C94 C97 107.8(6) . . ? C94 C95 H95B 109.5 . . ? C94 C95 H95A 109.5 . . ? H95B C95 H95A 109.5 . . ? C94 C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? H95A C95 H95C 109.5 . . ? C94 C96 H96B 109.5 . . ? C94 C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? C94 C96 H96A 109.5 . . ? H96B C96 H96A 109.5 . . ? H96C C96 H96A 109.5 . . ? C94 C97 H97C 109.5 . . ? C94 C97 H97A 109.5 . . ? H97C C97 H97A 109.5 . . ? C94 C97 H97B 109.5 . . ? H97C C97 H97B 109.5 . . ? H97A C97 H97B 109.5 . . ? C99 C98 C100 118.4(5) . . ? C99 C98 C62 121.1(5) . . ? C100 C98 C62 120.5(5) . . ? C111 C99 C98 121.0(5) 1_565 . ? C111 C99 H99 119.5 1_565 . ? C98 C99 H99 119.5 . . ? C113 C100 C98 121.1(5) 1_565 . ? C113 C100 H10 119.4 1_565 . ? C98 C100 H10 119.4 . . ? C106 C101 C102 117.9(5) . . ? C106 C101 C63 119.5(5) . . ? C102 C101 C63 122.6(5) . . ? C103 C102 C101 121.0(5) . . ? C103 C102 H10A 119.5 . . ? C101 C102 H10A 119.5 . . ? C102 C103 C104 120.9(5) . . ? C102 C103 H10B 119.5 . . ? C104 C103 H10B 119.5 . . ? C105 C104 C103 117.7(5) . . ? C105 C104 C107 119.7(5) . . ? C103 C104 C107 122.5(6) . . ? C104 C105 C106 122.0(5) . . ? C104 C105 H10C 119.0 . . ? C106 C105 H10C 119.0 . . ? C105 C106 C101 120.4(5) . . ? C105 C106 H10D 119.8 . . ? C101 C106 H10D 119.8 . . ? C109 C107 C108 109.1(7) . . ? C109 C107 C104 110.7(6) . . ? C108 C107 C104 113.5(6) . . ? C109 C107 C110 109.0(8) . . ? C108 C107 C110 106.7(6) . . ? C104 C107 C110 107.7(6) . . ? C107 C108 H10G 109.5 . . ? C107 C108 H10F 109.5 . . ? H10G C108 H10F 109.5 . . ? C107 C108 H10E 109.5 . . ? H10G C108 H10E 109.5 . . ? H10F C108 H10E 109.5 . . ? C107 C109 H10J 109.5 . . ? C107 C109 H10H 109.5 . . ? H10J C109 H10H 109.5 . . ? C107 C109 H10I 109.5 . . ? H10J C109 H10I 109.5 . . ? H10H C109 H10I 109.5 . . ? C107 C110 H11A 109.5 . . ? C107 C110 H11C 109.5 . . ? H11A C110 H11C 109.5 . . ? C107 C110 H11B 109.5 . . ? H11A C110 H11B 109.5 . . ? H11C C110 H11B 109.5 . . ? C99 C111 C112 120.1(5) 1_545 . ? C99 C111 H11D 119.9 1_545 . ? C112 C111 H11D 119.9 . . ? C111 C112 C113 119.4(5) . . ? C111 C112 C114 120.8(5) . . ? C113 C112 C114 119.8(5) . . ? C100 C113 C112 119.9(5) 1_545 . ? C100 C113 H11E 120.1 1_545 . ? C112 C113 H11E 120.1 . . ? O11 C114 O12 124.8(5) . . ? O11 C114 C112 116.7(5) . . ? O12 C114 C112 118.5(5) . . ? N2A C115 H11H 109.5 . . ? N2A C115 H11G 109.5 . . ? H11H C115 H11G 109.5 . . ? N2A C115 H11F 109.5 . . ? H11H C115 H11F 109.5 . . ? H11G C115 H11F 109.5 . . ? N2A C116 H11I 109.5 . . ? N2A C116 H11K 109.5 . . ? H11I C116 H11K 109.5 . . ? N2A C116 H11J 109.5 . . ? H11I C116 H11J 109.5 . . ? H11K C116 H11J 109.5 . . ? O13 C117 N2A 123.0(8) . . ? O13 C117 H11L 118.5 . . ? N2A C117 H11L 118.5 . . ? N3A C118 H11O 109.5 . . ? N3A C118 H11M 109.5 . . ? H11O C118 H11M 109.5 . . ? N3A C118 H11N 109.5 . . ? H11O C118 H11N 109.5 . . ? H11M C118 H11N 109.5 . . ? N3A C119 H11Q 109.5 . . ? N3A C119 H11R 109.5 . . ? H11Q C119 H11R 109.5 . . ? N3A C119 H11P 109.5 . . ? H11Q C119 H11P 109.5 . . ? H11R C119 H11P 109.5 . . ? O14 C120 N3A 141.0(13) . . ? O14 C120 H12A 109.5 . . ? N3A C120 H12A 109.5 . . ? N1 C121 H12D 109.5 . . ? N1 C121 H12B 109.5 . . ? H12D C121 H12B 109.5 . . ? N1 C121 H12C 109.5 . . ? H12D C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? N1 C122 H12E 109.5 . . ? N1 C122 H12G 109.5 . . ? H12E C122 H12G 109.5 . . ? N1 C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? H12G C122 H12F 109.5 . . ? O1 C123 N1 125.4(7) . . ? O1 C123 H12H 117.3 . . ? N1 C123 H12H 117.3 . . ? N2 C124 H12K 109.5 . . ? N2 C124 H12I 109.5 . . ? H12K C124 H12I 109.5 . . ? N2 C124 H12J 109.5 . . ? H12K C124 H12J 109.5 . . ? H12I C124 H12J 109.5 . . ? N2 C125 H12M 109.5 . . ? N2 C125 H12L 109.5 . . ? H12M C125 H12L 109.5 . . ? N2 C125 H12N 109.5 . . ? H12M C125 H12N 109.5 . . ? H12L C125 H12N 109.5 . . ? O15 C126 N2 125.4(8) . . ? O15 C126 H12O 117.3 . . ? N2 C126 H12O 117.3 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O6 Mn3 O1 C123 64.6(6) . . . . ? O14 Mn3 O1 C123 -115.3(6) . . . . ? O12 Mn3 O1 C123 154.7(5) . . . . ? O17 Mn3 O1 C123 -1.2(14) . . . . ? O18 Mn3 O1 C123 -23.2(6) . . . . ? O16 Mn2 O3 C41 139.8(5) . . . . ? O21 Mn2 O3 C41 -132.8(4) . . . . ? O15 Mn2 O3 C41 54.3(4) . . . . ? O16 Mn2 O5 C0AA -143.7(5) . . . . ? O21 Mn2 O5 C0AA 128.3(5) . . . . ? O15 Mn2 O5 C0AA -58.6(5) . . . . ? O12 Mn3 O6 C0AA -122.3(6) . . . . ? O1 Mn3 O6 C0AA -18.1(6) . . . . ? O17 Mn3 O6 C0AA 152.4(6) . . . . ? O18 Mn3 O6 C0AA 71.1(6) . . . . ? O19 Mn1 O7 C70 -178.2(3) . . . . ? O11 Mn1 O7 C70 16.2(6) . . . . ? O20 Mn1 O7 C70 -88.6(4) . . . . ? O13 Mn1 O7 C70 91.5(4) . . . . ? O8 Mn1 O7 C70 -4.1(3) . . . . ? O19 Mn1 O8 C70 19.4(6) . . . . ? O11 Mn1 O8 C70 -167.4(3) . . . . ? O20 Mn1 O8 C70 101.6(3) . . . . ? O13 Mn1 O8 C70 -79.3(3) . . . . ? O7 Mn1 O8 C70 4.1(3) . . . . ? O19 Mn1 O11 C114 113.0(5) . . . . ? O20 Mn1 O11 C114 24.3(5) . . . . ? O13 Mn1 O11 C114 -156.3(5) . . . . ? O8 Mn1 O11 C114 -64.3(5) . . . . ? O7 Mn1 O11 C114 -81.5(6) . . . . ? C70 Mn1 O11 C114 -71.9(5) . . . . ? O6 Mn3 O12 C114 160.1(4) . . . . ? O14 Mn3 O12 C114 -19.9(4) . . . . ? O1 Mn3 O12 C114 72.6(4) . . . . ? O17 Mn3 O12 C114 -111.7(4) . . . . ? O18 Mn3 O12 C114 -116.6(7) . . . . ? O19 Mn1 O13 C117 -11.5(6) . . . . ? O11 Mn1 O13 C117 -114.8(6) . . . . ? O20 Mn1 O13 C117 -85(9) . . . . ? O8 Mn1 O13 C117 146.2(6) . . . . ? O7 Mn1 O13 C117 89.4(6) . . . . ? C70 Mn1 O13 C117 117.9(6) . . . . ? O12 Mn3 O14 C120 -62.1(13) . . . . ? O1 Mn3 O14 C120 -166.3(13) . . . . ? O17 Mn3 O14 C120 23.2(13) . . . . ? O18 Mn3 O14 C120 104.6(13) . . . . ? O16 Mn2 O15 C126 -179.2(9) . . . . ? O5 Mn2 O15 C126 84.2(8) . . . . ? O3 Mn2 O15 C126 -91.3(8) . . . . ? Mn2 O5 C0AA O6 -7.0(8) . . . . ? Mn2 O5 C0AA C55 174.8(4) . . . 1_545 ? Mn3 O6 C0AA O5 -81.2(8) . . . . ? Mn3 O6 C0AA C55 97.0(7) . . . 1_545 ? C6 C1 C2 C3 -0.4(8) . . . . ? C7 C1 C2 C3 178.2(5) . . . . ? C6 C1 C2 C18 -179.1(5) . . . . ? C7 C1 C2 C18 -0.5(8) . . . . ? C1 C2 C3 C4 -0.1(8) . . . . ? C18 C2 C3 C4 178.7(5) . . . . ? C1 C2 C3 C25 -178.7(5) . . . . ? C18 C2 C3 C25 0.1(7) . . . . ? C2 C3 C4 C5 -0.3(8) . . . . ? C25 C3 C4 C5 178.3(5) . . . . ? C2 C3 C4 C35 176.8(5) . . . . ? C25 C3 C4 C35 -4.6(8) . . . . ? C3 C4 C5 C6 1.2(7) . . . . ? C35 C4 C5 C6 -176.0(5) . . . . ? C3 C4 C5 C42 178.4(5) . . . . ? C35 C4 C5 C42 1.2(7) . . . . ? C4 C5 C6 C1 -1.6(8) . . . . ? C42 C5 C6 C1 -178.8(5) . . . . ? C4 C5 C6 C52 -179.5(5) . . . . ? C42 C5 C6 C52 3.3(7) . . . . ? C2 C1 C6 C5 1.2(8) . . . . ? C7 C1 C6 C5 -177.4(5) . . . . ? C2 C1 C6 C52 179.2(5) . . . . ? C7 C1 C6 C52 0.5(7) . . . . ? C2 C1 C7 C12 -100.6(7) . . . . ? C6 C1 C7 C12 78.0(7) . . . . ? C2 C1 C7 C8 82.8(8) . . . . ? C6 C1 C7 C8 -98.6(7) . . . . ? C12 C7 C8 C9 -4.0(10) . . . . ? C1 C7 C8 C9 172.7(6) . . . . ? C7 C8 C9 C10 2.3(11) . . . . ? C8 C9 C10 C11 0.1(11) . . . . ? C8 C9 C10 C13 -174.5(7) . . . . ? C9 C10 C11 C12 -0.7(11) . . . . ? C13 C10 C11 C12 173.9(7) . . . . ? C10 C11 C12 C7 -1.2(12) . . . . ? C8 C7 C12 C11 3.4(10) . . . . ? C1 C7 C12 C11 -173.3(7) . . . . ? C9 C10 C13 C15 90.5(10) . . . . ? C11 C10 C13 C15 -83.8(10) . . . . ? C9 C10 C13 C17 -149.3(7) . . . . ? C11 C10 C13 C17 36.4(9) . . . . ? C9 C10 C13 C14 -31.2(10) . . . . ? C11 C10 C13 C14 154.5(7) . . . . ? C1 C2 C18 C23 -81.4(8) . . . . ? C3 C2 C18 C23 99.8(7) . . . . ? C1 C2 C18 C19 100.2(7) . . . . ? C3 C2 C18 C19 -78.5(7) . . . . ? C23 C18 C19 C20 -3.5(10) . . . . ? C2 C18 C19 C20 175.0(6) . . . . ? C18 C19 C20 C21 4.6(12) . . . . ? C19 C20 C21 C22 -4.2(11) . . . . ? C19 C20 C21 C24 179.6(7) . . . . ? C20 C21 C22 C23 3.0(11) . . . . ? C24 C21 C22 C23 179.1(7) . . . . ? C19 C18 C23 C22 2.2(10) . . . . ? C2 C18 C23 C22 -176.1(6) . . . . ? C21 C22 C23 C18 -2.1(11) . . . . ? C20 C21 C24 O2 -170.4(7) . . . . ? C22 C21 C24 O2 13.6(11) . . . . ? C20 C21 C24 O23 14.2(11) . . . . ? C22 C21 C24 O23 -161.9(7) . . . . ? C2 C3 C25 C26 94.5(7) . . . . ? C4 C3 C25 C26 -84.1(7) . . . . ? C2 C3 C25 C30 -73.5(7) . . . . ? C4 C3 C25 C30 107.9(7) . . . . ? C30 C25 C26 C27 3.7(9) . . . . ? C3 C25 C26 C27 -164.6(6) . . . . ? C25 C26 C27 C28 -1.3(10) . . . . ? C26 C27 C28 C29 -2.0(10) . . . . ? C26 C27 C28 C31 172.3(6) . . . . ? C27 C28 C29 C30 2.9(11) . . . . ? C31 C28 C29 C30 -171.5(7) . . . . ? C26 C25 C30 C29 -2.9(10) . . . . ? C3 C25 C30 C29 165.5(6) . . . . ? C28 C29 C30 C25 -0.5(12) . . . . ? C29 C28 C31 C32 69.9(8) . . . . ? C27 C28 C31 C32 -104.1(8) . . . . ? C29 C28 C31 C33 -167.9(7) . . . . ? C27 C28 C31 C33 18.1(9) . . . . ? C29 C28 C31 C34 -45.7(9) . . . . ? C27 C28 C31 C34 140.2(7) . . . . ? C5 C4 C35 C40 84.2(7) . . . . ? C3 C4 C35 C40 -93.0(7) . . . . ? C5 C4 C35 C36 -89.5(7) . . . . ? C3 C4 C35 C36 93.3(7) . . . . ? C40 C35 C36 C37 -2.7(10) . . . . ? C4 C35 C36 C37 171.1(6) . . . . ? C35 C36 C37 C38 1.7(10) . . . . ? C36 C37 C38 C39 -0.2(10) . . . . ? C36 C37 C38 C41 -180.0(6) . . . . ? C37 C38 C39 C40 -0.1(10) . . . . ? C41 C38 C39 C40 179.6(6) . . . . ? C36 C35 C40 C39 2.4(10) . . . . ? C4 C35 C40 C39 -171.6(6) . . . . ? C38 C39 C40 C35 -1.0(11) . . . . ? Mn2 O3 C41 O4 58.6(7) . . . . ? Mn2 O3 C41 C38 -120.8(4) . . . . ? C39 C38 C41 O4 -2.8(8) . . . . ? C37 C38 C41 O4 176.9(6) . . . . ? C39 C38 C41 O3 176.6(6) . . . . ? C37 C38 C41 O3 -3.7(8) . . . . ? C6 C5 C42 C43 -108.3(6) . . . . ? C4 C5 C42 C43 74.5(7) . . . . ? C6 C5 C42 C47 77.3(7) . . . . ? C4 C5 C42 C47 -99.9(6) . . . . ? C47 C42 C43 C44 4.3(9) . . . . ? C5 C42 C43 C44 -170.2(6) . . . . ? C42 C43 C44 C45 -0.6(11) . . . . ? C43 C44 C45 C46 -3.3(10) . . . . ? C43 C44 C45 C50 174.1(7) . . . . ? C44 C45 C46 C47 3.7(9) . . . . ? C50 C45 C46 C47 -173.7(6) . . . . ? C43 C42 C47 C46 -4.0(9) . . . . ? C5 C42 C47 C46 170.6(5) . . . . ? C45 C46 C47 C42 0.0(9) . . . . ? C46 C45 C50 C48 -130.7(7) . . . . ? C44 C45 C50 C48 52.0(9) . . . . ? C46 C45 C50 C51 -12.6(9) . . . . ? C44 C45 C50 C51 170.1(7) . . . . ? C46 C45 C50 C49 108.6(8) . . . . ? C44 C45 C50 C49 -68.7(9) . . . . ? C5 C6 C52 C57 72.9(7) . . . . ? C1 C6 C52 C57 -105.0(6) . . . . ? C5 C6 C52 C53 -111.8(6) . . . . ? C1 C6 C52 C53 70.3(7) . . . . ? C57 C52 C53 C54 0.4(9) . . . . ? C6 C52 C53 C54 -175.1(5) . . . . ? C52 C53 C54 C55 -1.0(9) . . . . ? C53 C54 C55 C56 1.6(9) . . . . ? C53 C54 C55 C0AA 179.3(5) . . . 1_565 ? C54 C55 C56 C57 -1.5(9) . . . . ? C0AA C55 C56 C57 -179.2(6) 1_565 . . . ? C53 C52 C57 C56 -0.3(9) . . . . ? C6 C52 C57 C56 175.1(5) . . . . ? C55 C56 C57 C52 0.8(10) . . . . ? C63 C58 C59 C60 2.5(7) . . . . ? C64 C58 C59 C60 -174.0(5) . . . . ? C63 C58 C59 C71 -179.8(5) . . . . ? C64 C58 C59 C71 3.7(7) . . . . ? C58 C59 C60 C61 -2.1(8) . . . . ? C71 C59 C60 C61 -180.0(5) . . . . ? C58 C59 C60 C81 176.6(5) . . . . ? C71 C59 C60 C81 -1.3(7) . . . . ? C59 C60 C61 C62 0.7(8) . . . . ? C81 C60 C61 C62 -178.0(5) . . . . ? C59 C60 C61 C88 178.7(5) . . . . ? C81 C60 C61 C88 0.1(8) . . . . ? C60 C61 C62 C63 0.3(8) . . . . ? C88 C61 C62 C63 -177.8(5) . . . . ? C60 C61 C62 C98 -176.5(5) . . . . ? C88 C61 C62 C98 5.4(7) . . . . ? C59 C58 C63 C62 -1.5(8) . . . . ? C64 C58 C63 C62 174.9(5) . . . . ? C59 C58 C63 C101 178.5(5) . . . . ? C64 C58 C63 C101 -5.1(7) . . . . ? C61 C62 C63 C58 0.2(8) . . . . ? C98 C62 C63 C58 176.8(5) . . . . ? C61 C62 C63 C101 -179.9(5) . . . . ? C98 C62 C63 C101 -3.2(8) . . . . ? C63 C58 C64 C69 -57.9(7) . . . . ? C59 C58 C64 C69 118.5(6) . . . . ? C63 C58 C64 C65 120.8(6) . . . . ? C59 C58 C64 C65 -62.8(7) . . . . ? C69 C64 C65 C66 -2.0(8) . . . . ? C58 C64 C65 C66 179.3(5) . . . . ? C64 C65 C66 C67 1.9(8) . . . . ? C65 C66 C67 C68 -0.4(8) . . . . ? C65 C66 C67 C70 -176.8(5) . . . . ? C66 C67 C68 C69 -1.1(8) . . . . ? C70 C67 C68 C69 175.4(5) . . . . ? C67 C68 C69 C64 1.0(8) . . . . ? C65 C64 C69 C68 0.6(8) . . . . ? C58 C64 C69 C68 179.3(5) . . . . ? Mn1 O7 C70 O8 7.1(6) . . . . ? Mn1 O7 C70 C67 -170.4(5) . . . . ? Mn1 O8 C70 O7 -7.2(6) . . . . ? Mn1 O8 C70 C67 170.3(4) . . . . ? C68 C67 C70 O7 28.7(8) . . . . ? C66 C67 C70 O7 -155.0(5) . . . . ? C68 C67 C70 O8 -148.8(5) . . . . ? C66 C67 C70 O8 27.5(8) . . . . ? O19 Mn1 C70 O7 2.3(4) . . . . ? O11 Mn1 C70 O7 -171.5(3) . . . . ? O20 Mn1 C70 O7 93.8(3) . . . . ? O13 Mn1 C70 O7 -86.7(4) . . . . ? O8 Mn1 C70 O7 172.8(6) . . . . ? O19 Mn1 C70 O8 -170.5(3) . . . . ? O11 Mn1 C70 O8 15.7(4) . . . . ? O20 Mn1 C70 O8 -79.0(3) . . . . ? O13 Mn1 C70 O8 100.5(3) . . . . ? O7 Mn1 C70 O8 -172.8(6) . . . . ? C58 C59 C71 C72 -65.7(7) . . . . ? C60 C59 C71 C72 112.1(6) . . . . ? C58 C59 C71 C76 122.8(6) . . . . ? C60 C59 C71 C76 -59.4(7) . . . . ? C76 C71 C72 C73 4.1(8) . . . . ? C59 C71 C72 C73 -167.8(5) . . . . ? C71 C72 C73 C74 -0.8(9) . . . . ? C72 C73 C74 C75 -2.9(8) . . . . ? C72 C73 C74 C77 173.4(6) . . . . ? C73 C74 C75 C76 3.4(9) . . . . ? C77 C74 C75 C76 -173.1(6) . . . . ? C74 C75 C76 C71 0.0(9) . . . . ? C72 C71 C76 C75 -3.7(8) . . . . ? C59 C71 C76 C75 168.2(5) . . . . ? C73 C74 C77 C78 131.0(7) . . . . ? C75 C74 C77 C78 -52.7(8) . . . . ? C73 C74 C77 C79 8.6(9) . . . . ? C75 C74 C77 C79 -175.1(6) . . . . ? C73 C74 C77 C80 -108.5(7) . . . . ? C75 C74 C77 C80 67.7(7) . . . . ? C61 C60 C81 C86 -70.3(7) . . . . ? C59 C60 C81 C86 110.9(6) . . . . ? C61 C60 C81 C82 110.6(6) . . . . ? C59 C60 C81 C82 -68.2(7) . . . . ? C86 C81 C82 C83 -1.0(9) . . . . ? C60 C81 C82 C83 178.2(5) . . . . ? C81 C82 C83 C84 0.3(9) . . . . ? C82 C83 C84 C85 -0.9(10) . . . . ? C82 C83 C84 C87 179.8(6) . . . . ? C83 C84 C85 C86 2.1(9) . . . . ? C87 C84 C85 C86 -178.6(6) . . . . ? C82 C81 C86 C85 2.2(9) . . . . ? C60 C81 C86 C85 -176.9(5) . . . . ? C84 C85 C86 C81 -2.8(9) . . . . ? C85 C84 C87 O9 -16.1(11) . . . . ? C83 C84 C87 O9 163.2(7) . . . . ? C85 C84 C87 O10 156.3(8) . . . . ? C83 C84 C87 O10 -24.4(11) . . . . ? C60 C61 C88 C89 -64.9(7) . . . . ? C62 C61 C88 C89 113.1(6) . . . . ? C60 C61 C88 C93 114.9(6) . . . . ? C62 C61 C88 C93 -67.1(7) . . . . ? C93 C88 C89 C90 0.2(9) . . . . ? C61 C88 C89 C90 -180.0(6) . . . . ? C88 C89 C90 C91 -0.3(10) . . . . ? C89 C90 C91 C92 -0.2(9) . . . . ? C89 C90 C91 C94 178.3(6) . . . . ? C90 C91 C92 C93 0.8(10) . . . . ? C94 C91 C92 C93 -177.8(6) . . . . ? C91 C92 C93 C88 -0.9(10) . . . . ? C89 C88 C93 C92 0.4(9) . . . . ? C61 C88 C93 C92 -179.4(6) . . . . ? C92 C91 C94 C96 -60.0(9) . . . . ? C90 C91 C94 C96 121.5(8) . . . . ? C92 C91 C94 C95 -179.8(6) . . . . ? C90 C91 C94 C95 1.7(9) . . . . ? C92 C91 C94 C97 60.0(9) . . . . ? C90 C91 C94 C97 -118.5(8) . . . . ? C63 C62 C98 C99 111.7(6) . . . . ? C61 C62 C98 C99 -71.5(7) . . . . ? C63 C62 C98 C100 -67.9(7) . . . . ? C61 C62 C98 C100 108.8(6) . . . . ? C100 C98 C99 C111 -2.2(9) . . . 1_565 ? C62 C98 C99 C111 178.2(6) . . . 1_565 ? C99 C98 C100 C113 3.4(9) . . . 1_565 ? C62 C98 C100 C113 -176.9(5) . . . 1_565 ? C58 C63 C101 C106 -56.9(7) . . . . ? C62 C63 C101 C106 123.2(6) . . . . ? C58 C63 C101 C102 123.4(6) . . . . ? C62 C63 C101 C102 -56.6(7) . . . . ? C106 C101 C102 C103 0.4(8) . . . . ? C63 C101 C102 C103 -179.8(5) . . . . ? C101 C102 C103 C104 0.9(9) . . . . ? C102 C103 C104 C105 -1.8(9) . . . . ? C102 C103 C104 C107 178.8(6) . . . . ? C103 C104 C105 C106 1.4(9) . . . . ? C107 C104 C105 C106 -179.1(6) . . . . ? C104 C105 C106 C101 -0.2(9) . . . . ? C102 C101 C106 C105 -0.7(8) . . . . ? C63 C101 C106 C105 179.5(5) . . . . ? C105 C104 C107 C109 -56.7(9) . . . . ? C103 C104 C107 C109 122.7(8) . . . . ? C105 C104 C107 C108 -179.8(6) . . . . ? C103 C104 C107 C108 -0.3(10) . . . . ? C105 C104 C107 C110 62.4(8) . . . . ? C103 C104 C107 C110 -118.2(7) . . . . ? C99 C111 C112 C113 2.1(9) 1_545 . . . ? C99 C111 C112 C114 -178.1(5) 1_545 . . . ? C111 C112 C113 C100 -0.9(9) . . . 1_545 ? C114 C112 C113 C100 179.3(5) . . . 1_545 ? Mn1 O11 C114 O12 1.9(9) . . . . ? Mn1 O11 C114 C112 -176.2(4) . . . . ? Mn3 O12 C114 O11 105.2(6) . . . . ? Mn3 O12 C114 C112 -76.7(6) . . . . ? C111 C112 C114 O11 -16.1(8) . . . . ? C113 C112 C114 O11 163.7(5) . . . . ? C111 C112 C114 O12 165.7(6) . . . . ? C113 C112 C114 O12 -14.5(8) . . . . ? Mn1 O13 C117 N2A 163.6(5) . . . . ? C116 N2A C117 O13 -0.7(12) . . . . ? C115 N2A C117 O13 -179.5(7) . . . . ? Mn3 O14 C120 N3A -109.1(14) . . . . ? C119 N3A C120 O14 176.4(11) . . . . ? C118 N3A C120 O14 9.8(18) . . . . ? Mn3 O1 C123 N1 -147.7(6) . . . . ? C121 N1 C123 O1 173.9(8) . . . . ? C122 N1 C123 O1 1.8(12) . . . . ? Mn2 O15 C126 N2 162.6(6) . . . . ? C124 N2 C126 O15 0.7(13) . . . . ? C125 N2 C126 O15 -173.0(9) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.893 _refine_diff_density_min -0.514 _refine_diff_density_rms 0.075 # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.876 0.115 -0.043 133 18 'C2H5 ' 2 0.417 0.195 0.956 116 27 'C2H6O ' 3 0.151 0.178 0.575 8 1 ' ' 4 0.917 0.305 0.456 116 26 'C2H6O ' 5 0.376 0.384 0.457 133 19 'C2H5 ' 6 0.651 0.321 0.075 8 1 ' ' 7 0.376 0.615 -0.043 133 18 'C2H5 ' 8 0.917 0.695 0.956 116 27 'C2H6O ' 9 0.651 0.678 0.575 8 1 ' ' 10 0.417 0.805 0.456 116 26 'C2H6O ' 11 0.876 0.884 0.457 133 19 'C2H5 ' 12 0.151 0.821 0.075 8 1 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 935833' ####################################################################### # # 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_ZnP-1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C134 H156 N4 O22 Zn4' _chemical_formula_weight 2436.11 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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 11.737(2) _cell_length_b 17.132(3) _cell_length_c 30.875(6) _cell_angle_alpha 94.26(3) _cell_angle_beta 95.75(3) _cell_angle_gamma 100.90(3) _cell_volume 6038(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 18333 _cell_measurement_theta_min 1.2160 _cell_measurement_theta_max 27.4768 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.339 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2568 _exptl_absorpt_coefficient_mu 0.857 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6367 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator Confocal _diffrn_measurement_device_type 'MM007HF + CCD (Saturn724+)' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 66114 _diffrn_reflns_av_R_equivalents 0.0581 _diffrn_reflns_av_sigmaI/netI 0.0491 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 0.67 _diffrn_reflns_theta_max 25.00 _reflns_number_total 21065 _reflns_number_gt 19373 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELX-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELX-97 (Sheldrick, 2008)' _computing_molecular_graphics ; Mercury: visualization and analysis of crystal structures, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006. ; _computing_publication_material 'SHELX-97 (Sheldrick, 2008)' _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^)+(0.0497P)^2^+18.3472P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 21065 _refine_ls_number_parameters 1771 _refine_ls_number_restraints 2633 _refine_ls_R_factor_all 0.0691 _refine_ls_R_factor_gt 0.0624 _refine_ls_wR_factor_ref 0.1483 _refine_ls_wR_factor_gt 0.1449 _refine_ls_goodness_of_fit_ref 1.098 _refine_ls_restrained_S_all 1.055 _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 Zn1 Zn 0.52966(4) 0.56464(3) 0.795658(17) 0.03138(13) Uani 1 1 d U . . Zn2 Zn 0.52610(4) 0.76883(3) 0.785371(13) 0.01907(10) Uani 1 1 d U . . Zn3 Zn 0.83976(3) 0.73696(2) 0.721366(12) 0.01492(10) Uani 1 1 d U . . Zn4 Zn 0.98523(4) 0.92882(3) 0.701560(14) 0.02346(11) Uani 1 1 d U . . O1 O 0.7902(2) 0.64584(15) 0.67798(8) 0.0240(6) Uani 1 1 d U . . O1OH O 0.5928(2) 0.67433(16) 0.79298(8) 0.0250(6) Uani 1 1 d U A . O1W O 0.3623(2) 0.72581(16) 0.79401(9) 0.0273(6) Uani 1 1 d U A . H1WA H 0.3337 0.6768 0.7928 0.033 Uiso 1 1 d R . . H1WB H 0.3088 0.7464 0.7824 0.033 Uiso 1 1 d R . . O2 O 0.9613(3) 0.60607(19) 0.68317(10) 0.0403(8) Uani 1 1 d U . . O2OH O 0.9554(2) 0.81551(16) 0.70008(9) 0.0266(6) Uani 1 1 d U B . O2W O 1.1878(3) 0.7273(3) 0.73304(12) 0.0546(10) Uani 1 1 d U . . H2WB H 1.1767 0.6773 0.7327 0.065 Uiso 1 1 d R . . H2WA H 1.1610 0.7401 0.7089 0.065 Uiso 1 1 d R . . O3 O 0.5063(2) 0.78705(15) 0.72285(8) 0.0196(5) Uani 1 1 d U A . O4 O 0.6927(2) 0.78349(15) 0.71972(7) 0.0176(5) Uani 1 1 d U A . O5 O 1.0815(2) 0.99833(19) 0.66742(10) 0.0347(7) Uani 1 1 d U . . O7 O 0.4392(3) 0.51454(19) 0.83795(11) 0.0376(7) Uani 1 1 d U A . O8 O 0.3107(3) 0.59588(18) 0.83839(11) 0.0404(8) Uani 1 1 d U . . O9 O 0.6150(2) 0.84804(16) 0.83092(8) 0.0288(6) Uani 1 1 d U A . O10 O 0.5029(2) 0.93145(18) 0.80837(9) 0.0322(7) Uani 1 1 d U A . O11 O 0.8387(2) 0.72336(16) 0.78387(8) 0.0211(5) Uani 1 1 d U . . O12 O 1.0198(3) 0.7043(2) 0.78532(9) 0.0449(9) Uani 1 1 d U . . O13 O 0.4202(7) 0.5158(8) 0.7424(4) 0.0427(18) Uani 0.749(8) 1 d PDU A 1 O13A O 0.446(2) 0.512(2) 0.7400(13) 0.040(3) Uani 0.251(8) 1 d PDU A 2 O14 O 0.6647(5) 0.5223(3) 0.78563(19) 0.0320(12) Uani 0.556(5) 1 d PDU A 1 O14A O 0.6727(6) 0.5086(4) 0.8125(3) 0.0300(14) Uani 0.444(5) 1 d PDU A 2 O15 O 0.8324(2) 0.95998(16) 0.68759(9) 0.0283(6) Uani 1 1 d U B . O16 O 1.0495(9) 0.9618(5) 0.7629(3) 0.0298(18) Uani 0.699(7) 1 d PDU B 1 O16A O 1.037(2) 0.9788(12) 0.7659(7) 0.024(3) Uani 0.301(7) 1 d PDU B 2 O17 O 1.1252(3) 0.7479(2) 0.64581(12) 0.0489(9) Uani 1 1 d DU . . H17 H 1.1617 0.7938 0.6425 0.059 Uiso 1 1 d R . . O18 O 1.6141(4) 0.7928(3) 0.91665(17) 0.0417(15) Uani 0.651(8) 1 d PDU C 1 H18B H 1.6255 0.8117 0.8927 0.050 Uiso 0.651(8) 1 d PR C 1 O18A O 1.5430(14) 0.7512(9) 0.9173(5) 0.058(3) Uani 0.349(8) 1 d PDU C 2 H18A H 1.5555 0.7401 0.9432 0.070 Uiso 0.349(8) 1 d PR C 2 O6 O 0.8224(3) 1.0965(2) 0.35223(13) 0.0511(9) Uani 1 1 d U . . N1 N 0.6500(3) 0.97739(19) 0.68646(10) 0.0237(7) Uani 1 1 d U B . N2 N 1.1324(4) 0.9194(3) 0.82225(16) 0.0254(11) Uani 0.699(7) 1 d PDU B 1 N2A N 1.1787(10) 0.9252(7) 0.7979(4) 0.025(2) Uani 0.301(7) 1 d PDU B 2 N3 N 0.8497(8) 0.5117(7) 0.8010(2) 0.0293(16) Uani 0.556(5) 1 d PDU A 1 N3A N 0.8676(9) 0.5159(9) 0.8149(3) 0.0296(19) Uani 0.444(5) 1 d PDU A 2 N4 N 0.2925(5) 0.5575(3) 0.69690(17) 0.0391(12) Uani 0.749(8) 1 d PDU A 1 N4A N 0.3747(14) 0.5697(10) 0.6871(5) 0.039(2) Uani 0.251(8) 1 d PDU A 2 C0AA C 0.7619(8) 0.5081(6) 0.7930(3) 0.0262(17) Uani 0.444(5) 1 d PDU A 2 C0AB C 0.5766(12) 0.1946(8) 0.7889(4) 0.028(2) Uani 0.318(5) 1 d PDU D 2 H0AA H 0.5368 0.1414 0.7757 0.041 Uiso 0.318(5) 1 calc PR D 2 H0AC H 0.5708 0.1985 0.8204 0.041 Uiso 0.318(5) 1 calc PR D 2 H0AB H 0.6590 0.2034 0.7840 0.041 Uiso 0.318(5) 1 calc PR D 2 C0BA C 0.3548(16) 0.5324(12) 0.7232(6) 0.042(2) Uani 0.251(8) 1 d PDU A 2 C1 C 0.8222(3) 0.5968(2) 0.43790(13) 0.0246(8) Uani 1 1 d U . . C1AA C 0.7465(9) 0.4982(6) 0.7434(3) 0.036(2) Uani 0.444(5) 1 d PDU A 2 H1AA H 0.6701 0.4646 0.7329 0.053 Uiso 0.444(5) 1 calc PR A 2 H1AB H 0.8083 0.4730 0.7330 0.053 Uiso 0.444(5) 1 calc PR A 2 H1AC H 0.7511 0.5507 0.7323 0.053 Uiso 0.444(5) 1 calc PR A 2 C1BA C 0.285(3) 0.605(2) 0.6634(12) 0.042(3) Uani 0.251(8) 1 d PDU A 2 H1BC H 0.3143 0.6629 0.6636 0.063 Uiso 0.251(8) 1 calc PR A 2 H1BB H 0.2140 0.5961 0.6778 0.063 Uiso 0.251(8) 1 calc PR A 2 H1BA H 0.2686 0.5808 0.6332 0.063 Uiso 0.251(8) 1 calc PR A 2 C2 C 0.8001(4) 0.5991(3) 0.38818(14) 0.0353(10) Uani 1 1 d U . . H2B H 0.8377 0.5599 0.3734 0.053 Uiso 1 1 calc R . . H2C H 0.8326 0.6526 0.3805 0.053 Uiso 1 1 calc R . . H2A H 0.7158 0.5863 0.3789 0.053 Uiso 1 1 calc R . . C2AA C 0.8758(9) 0.5208(6) 0.8624(3) 0.0328(19) Uani 0.444(5) 1 d PDU A 2 H2AB H 0.8124 0.5449 0.8723 0.049 Uiso 0.444(5) 1 calc PR A 2 H2AC H 0.9512 0.5537 0.8748 0.049 Uiso 0.444(5) 1 calc PR A 2 H2AA H 0.8692 0.4670 0.8720 0.049 Uiso 0.444(5) 1 calc PR A 2 C2BA C 0.9991(18) 0.9257(16) 0.8322(6) 0.029(3) Uani 0.301(7) 1 d PDU B 2 H2BB H 0.9553 0.9682 0.8373 0.044 Uiso 0.301(7) 1 calc PR B 2 H2BC H 1.0493 0.9217 0.8590 0.044 Uiso 0.301(7) 1 calc PR B 2 H2BA H 0.9444 0.8748 0.8239 0.044 Uiso 0.301(7) 1 calc PR B 2 C3 C 0.9543(3) 0.6140(3) 0.45131(15) 0.0325(9) Uani 1 1 d U . . H3A H 0.9884 0.5720 0.4373 0.049 Uiso 1 1 calc R . . H3C H 0.9700 0.6152 0.4832 0.049 Uiso 1 1 calc R . . H3B H 0.9891 0.6658 0.4420 0.049 Uiso 1 1 calc R . . C3AA C 0.4392(6) 0.1716(4) 0.7692(2) 0.0325(13) Uani 0.682(5) 1 d PDU D 1 H3AA H 0.3664 0.1672 0.7498 0.049 Uiso 0.682(5) 1 calc PR D 1 H3AC H 0.4211 0.1644 0.7992 0.049 Uiso 0.682(5) 1 calc PR D 1 H3AB H 0.4809 0.1304 0.7594 0.049 Uiso 0.682(5) 1 calc PR D 1 C3BA C 1.3341(10) 0.7176(8) 0.9119(5) 0.034(3) Uani 0.349(8) 1 d PDU C 2 H3BB H 1.2610 0.7373 0.9079 0.051 Uiso 0.349(8) 1 calc PR C 2 H3BC H 1.3402 0.6946 0.9400 0.051 Uiso 0.349(8) 1 calc PR C 2 H3BA H 1.3347 0.6765 0.8881 0.051 Uiso 0.349(8) 1 calc PR C 2 C4 C 0.7715(4) 0.6629(2) 0.46060(15) 0.0327(9) Uani 1 1 d U . . H4B H 0.8133 0.7151 0.4541 0.049 Uiso 1 1 calc R . . H4C H 0.7803 0.6595 0.4923 0.049 Uiso 1 1 calc R . . H4A H 0.6884 0.6564 0.4499 0.049 Uiso 1 1 calc R . . C4AA C 0.9765(8) 0.5210(6) 0.7948(3) 0.0354(19) Uani 0.444(5) 1 d PDU A 2 H4AB H 1.0023 0.4699 0.7956 0.053 Uiso 0.444(5) 1 calc PR A 2 H4AC H 1.0367 0.5634 0.8110 0.053 Uiso 0.444(5) 1 calc PR A 2 H4AA H 0.9631 0.5329 0.7644 0.053 Uiso 0.444(5) 1 calc PR A 2 C4BA C 1.4367(13) 0.7860(10) 0.9114(7) 0.048(3) Uani 0.349(8) 1 d PDU C 2 H4BA H 1.4317 0.8100 0.8832 0.058 Uiso 0.349(8) 1 calc PR C 2 H4BB H 1.4377 0.8279 0.9353 0.058 Uiso 0.349(8) 1 calc PR C 2 C5 C 0.7628(3) 0.5164(2) 0.45150(11) 0.0183(7) Uani 1 1 d U . . C5AA C 0.2317(17) 0.5152(15) 0.7368(8) 0.041(3) Uani 0.251(8) 1 d PDU A 2 H5AA H 0.1795 0.5383 0.7170 0.062 Uiso 0.251(8) 1 calc PR A 2 H5AC H 0.2331 0.5389 0.7667 0.062 Uiso 0.251(8) 1 calc PR A 2 H5AB H 0.2036 0.4573 0.7353 0.062 Uiso 0.251(8) 1 calc PR A 2 C6 C 0.8233(3) 0.4651(2) 0.47314(11) 0.0174(7) Uani 1 1 d U . . H6 H 0.9063 0.4764 0.4764 0.021 Uiso 1 1 calc R . . C6AA C 1.248(2) 0.9549(12) 0.7622(7) 0.028(3) Uani 0.301(7) 1 d PDU B 2 H6AA H 1.2166 0.9225 0.7346 0.041 Uiso 0.301(7) 1 calc PR B 2 H6AC H 1.3300 0.9508 0.7696 0.041 Uiso 0.301(7) 1 calc PR B 2 H6AB H 1.2438 1.0108 0.7591 0.041 Uiso 0.301(7) 1 calc PR B 2 C7 C 0.7653(3) 0.3981(2) 0.49003(11) 0.0150(7) Uani 1 1 d U . . H7 H 0.8092 0.3650 0.5049 0.018 Uiso 1 1 calc R . . C7AA C 1.0740(11) 0.9449(8) 0.7957(4) 0.029(2) Uani 0.301(7) 1 d PDU B 2 C8 C 0.6438(3) 0.3783(2) 0.48562(10) 0.0132(6) Uani 1 1 d U . . C8AA C 1.227(2) 0.8788(13) 0.8309(6) 0.029(3) Uani 0.301(7) 1 d PDU B 2 H8AB H 1.3094 0.8788 0.8272 0.044 Uiso 0.301(7) 1 calc PR B 2 H8AA H 1.1830 0.8238 0.8272 0.044 Uiso 0.301(7) 1 calc PR B 2 H8AC H 1.2223 0.9030 0.8603 0.044 Uiso 0.301(7) 1 calc PR B 2 C9 C 0.5823(3) 0.4257(2) 0.46114(11) 0.0164(7) Uani 1 1 d U . . H9 H 0.4995 0.4117 0.4558 0.020 Uiso 1 1 calc R . . C9AA C 0.491(2) 0.579(3) 0.6718(13) 0.036(3) Uani 0.251(8) 1 d PDU A 2 H9AA H 0.4863 0.5445 0.6445 0.054 Uiso 0.251(8) 1 calc PR A 2 H9AC H 0.5459 0.5626 0.6941 0.054 Uiso 0.251(8) 1 calc PR A 2 H9AB H 0.5194 0.6344 0.6669 0.054 Uiso 0.251(8) 1 calc PR A 2 C10 C 0.6409(3) 0.4929(2) 0.44466(12) 0.0195(7) Uani 1 1 d U . . H10 H 0.5970 0.5241 0.4282 0.023 Uiso 1 1 calc R . . C11 C 0.5805(3) 0.3142(2) 0.51000(11) 0.0126(6) Uani 1 1 d U . . C12 C 0.5987(3) 0.32368(19) 0.55617(11) 0.0124(6) Uani 1 1 d U . . C13 C 0.6767(3) 0.3957(2) 0.58073(10) 0.0132(6) Uani 1 1 d U . . C14 C 0.7715(3) 0.3897(2) 0.61064(11) 0.0162(7) Uani 1 1 d U . . H14 H 0.7931 0.3393 0.6132 0.019 Uiso 1 1 calc R . . C15 C 0.8342(3) 0.4564(2) 0.63660(11) 0.0174(7) Uani 1 1 d U . . H15 H 0.9004 0.4517 0.6559 0.021 Uiso 1 1 calc R . . C16 C 0.8018(3) 0.5299(2) 0.63482(11) 0.0186(7) Uani 1 1 d U . . C17 C 0.7094(3) 0.5367(2) 0.60405(11) 0.0172(7) Uani 1 1 d U . . H17A H 0.6870 0.5869 0.6020 0.021 Uiso 1 1 calc R . . C18 C 0.6503(3) 0.4711(2) 0.57662(11) 0.0154(7) Uani 1 1 d U . . H18 H 0.5908 0.4774 0.5547 0.019 Uiso 1 1 calc R . . C19 C 0.8583(3) 0.5994(2) 0.66759(12) 0.0228(8) Uani 1 1 d U . . C20 C 0.5363(3) 0.26667(19) 0.58024(10) 0.0122(6) Uani 1 1 d U . . C21 C 0.5500(3) 0.2740(2) 0.62913(11) 0.0136(6) Uani 1 1 d U . . C22 C 0.5907(3) 0.2149(2) 0.65173(11) 0.0150(7) Uani 1 1 d U . . H22 H 0.6231 0.1759 0.6363 0.018 Uiso 1 1 calc R . . C23 C 0.5845(3) 0.2124(2) 0.69587(11) 0.0170(7) Uani 1 1 d U . . H23 H 0.6136 0.1719 0.7103 0.020 Uiso 1 1 calc R . . C24 C 0.5368(3) 0.2673(2) 0.72007(11) 0.0176(7) Uani 1 1 d U D . C25 C 0.5022(3) 0.3290(2) 0.69796(11) 0.0211(7) Uani 1 1 d U . . H25 H 0.4730 0.3693 0.7136 0.025 Uiso 1 1 calc R . . C26 C 0.5098(3) 0.3322(2) 0.65351(11) 0.0189(7) Uani 1 1 d U . . H26 H 0.4870 0.3753 0.6395 0.023 Uiso 1 1 calc R . . C27 C 0.5191(3) 0.2576(2) 0.76810(12) 0.0247(8) Uani 1 1 d DU . . C28 C 0.6338(5) 0.2613(4) 0.79442(19) 0.0326(14) Uani 0.682(5) 1 d PDU D 1 H28A H 0.6704 0.2184 0.7830 0.049 Uiso 0.682(5) 1 calc PR D 1 H28C H 0.6218 0.2549 0.8250 0.049 Uiso 0.682(5) 1 calc PR D 1 H28B H 0.6847 0.3130 0.7925 0.049 Uiso 0.682(5) 1 calc PR D 1 C28A C 0.5889(12) 0.3394(7) 0.7969(4) 0.030(2) Uani 0.318(5) 1 d PDU D 2 H28E H 0.6708 0.3497 0.7912 0.045 Uiso 0.318(5) 1 calc PR D 2 H28F H 0.5848 0.3335 0.8280 0.045 Uiso 0.318(5) 1 calc PR D 2 H28D H 0.5531 0.3843 0.7887 0.045 Uiso 0.318(5) 1 calc PR D 2 C30 C 0.4539(5) 0.3173(4) 0.78754(18) 0.0277(13) Uani 0.682(5) 1 d PDU D 1 H30B H 0.5024 0.3710 0.7898 0.042 Uiso 0.682(5) 1 calc PR D 1 H30C H 0.4359 0.3037 0.8167 0.042 Uiso 0.682(5) 1 calc PR D 1 H30A H 0.3810 0.3159 0.7687 0.042 Uiso 0.682(5) 1 calc PR D 1 C30A C 0.3952(10) 0.2508(8) 0.7738(4) 0.029(2) Uani 0.318(5) 1 d PDU D 2 H30E H 0.3702 0.3004 0.7671 0.044 Uiso 0.318(5) 1 calc PR D 2 H30F H 0.3838 0.2411 0.8041 0.044 Uiso 0.318(5) 1 calc PR D 2 H30D H 0.3487 0.2062 0.7540 0.044 Uiso 0.318(5) 1 calc PR D 2 C32 C 0.8387(4) 1.0272(3) 0.35149(13) 0.0297(9) Uani 1 1 d U . . C33 C 0.7597(3) 0.9669(2) 0.37321(12) 0.0204(7) Uani 1 1 d U . . C34 C 0.7674(3) 0.8868(2) 0.36949(11) 0.0192(7) Uani 1 1 d U . . H34 H 0.8221 0.8693 0.3522 0.023 Uiso 1 1 calc R . . C35 C 0.6957(3) 0.8323(2) 0.39079(11) 0.0157(7) Uani 1 1 d U . . H35 H 0.7010 0.7775 0.3877 0.019 Uiso 1 1 calc R . . C36 C 0.6159(3) 0.85678(19) 0.41671(10) 0.0125(6) Uani 1 1 d U . . C37 C 0.6074(3) 0.9371(2) 0.41923(11) 0.0168(7) Uani 1 1 d U . . H37 H 0.5520 0.9547 0.4361 0.020 Uiso 1 1 calc R . . C38 C 0.6781(3) 0.9916(2) 0.39764(12) 0.0199(7) Uani 1 1 d U . . H38 H 0.6707 1.0460 0.3996 0.024 Uiso 1 1 calc R . . C39 C 0.5443(3) 0.79885(19) 0.44192(11) 0.0128(6) Uani 1 1 d U . . C40 C 0.5606(3) 0.80864(19) 0.48786(11) 0.0120(6) Uani 1 1 d U . . C41 C 0.6418(3) 0.8827(2) 0.50936(10) 0.0137(6) Uani 1 1 d U . . C42 C 0.7623(3) 0.8946(2) 0.50721(11) 0.0146(7) Uani 1 1 d U . . H42 H 0.7959 0.8514 0.4970 0.017 Uiso 1 1 calc R . . C43 C 0.8329(3) 0.9685(2) 0.51976(11) 0.0171(7) Uani 1 1 d U . . H43 H 0.9147 0.9747 0.5187 0.021 Uiso 1 1 calc R . . C44 C 0.7873(3) 1.0343(2) 0.53395(11) 0.0150(7) Uani 1 1 d U . . C45 C 0.6682(3) 1.0205(2) 0.53798(11) 0.0155(7) Uani 1 1 d U . . H45 H 0.6347 1.0631 0.5489 0.019 Uiso 1 1 calc R . . C46 C 0.5974(3) 0.9457(2) 0.52636(11) 0.0152(7) Uani 1 1 d U . . H46 H 0.5168 0.9379 0.5302 0.018 Uiso 1 1 calc R . . C47 C 0.8650(3) 1.1176(2) 0.54212(12) 0.0185(7) Uani 1 1 d U . . C48 C 0.8928(3) 1.1466(2) 0.49759(13) 0.0256(8) Uani 1 1 d U . . H48A H 0.9309 1.1085 0.4821 0.038 Uiso 1 1 calc R . . H48C H 0.9451 1.1991 0.5022 0.038 Uiso 1 1 calc R . . H48B H 0.8202 1.1506 0.4801 0.038 Uiso 1 1 calc R . . C49 C 0.9797(3) 1.1150(2) 0.57041(12) 0.0226(8) Uani 1 1 d U . . H49B H 0.9619 1.0930 0.5979 0.034 Uiso 1 1 calc R . . H49C H 1.0266 1.1691 0.5767 0.034 Uiso 1 1 calc R . . H49A H 1.0236 1.0811 0.5546 0.034 Uiso 1 1 calc R . . C50 C 0.8054(3) 1.1778(2) 0.56559(14) 0.0280(9) Uani 1 1 d U . . H50A H 0.7328 1.1815 0.5479 0.042 Uiso 1 1 calc R . . H50C H 0.8577 1.2303 0.5699 0.042 Uiso 1 1 calc R . . H50B H 0.7876 1.1603 0.5941 0.042 Uiso 1 1 calc R . . C51 C 0.4986(3) 0.7520(2) 0.51199(11) 0.0129(6) Uani 1 1 d U . . C52 C 0.5219(3) 0.76187(19) 0.56080(11) 0.0141(7) Uani 1 1 d U . . C53 C 0.4337(3) 0.7713(2) 0.58708(11) 0.0155(7) Uani 1 1 d U . . H53 H 0.3574 0.7721 0.5738 0.019 Uiso 1 1 calc R . . C54 C 0.4569(3) 0.7795(2) 0.63250(11) 0.0163(7) Uani 1 1 d U . . H54 H 0.3964 0.7855 0.6499 0.020 Uiso 1 1 calc R . . C55 C 0.5683(3) 0.7788(2) 0.65248(11) 0.0151(7) Uani 1 1 d U A . C56 C 0.6566(3) 0.7709(2) 0.62652(11) 0.0156(7) Uani 1 1 d U . . H56 H 0.7333 0.7712 0.6398 0.019 Uiso 1 1 calc R . . C57 C 0.6333(3) 0.7628(2) 0.58144(11) 0.0150(7) Uani 1 1 d U . . H57 H 0.6946 0.7577 0.5642 0.018 Uiso 1 1 calc R . . C58 C 0.5922(3) 0.7830(2) 0.70144(11) 0.0160(7) Uani 1 1 d U . . C59 C 0.9163(4) 1.1569(3) 0.69925(13) 0.0344(10) Uani 1 1 d U . . H59C H 0.8354 1.1457 0.7061 0.052 Uiso 1 1 calc R . . H59B H 0.9548 1.1133 0.7076 0.052 Uiso 1 1 calc R . . H59A H 0.9167 1.1612 0.6678 0.052 Uiso 1 1 calc R . . C60 C 0.9819(3) 1.2359(2) 0.72473(12) 0.0239(8) Uani 1 1 d U . . C61 C 1.1122(4) 1.2473(3) 0.71897(14) 0.0353(10) Uani 1 1 d U . . H61B H 1.1433 1.2020 0.7293 0.053 Uiso 1 1 calc R . . H61C H 1.1545 1.2967 0.7359 0.053 Uiso 1 1 calc R . . H61A H 1.1221 1.2507 0.6880 0.053 Uiso 1 1 calc R . . C62 C 0.9340(4) 1.3046(3) 0.70555(12) 0.0294(9) Uani 1 1 d U . . H62A H 0.9408 1.3025 0.6741 0.044 Uiso 1 1 calc R . . H62C H 0.9788 1.3556 0.7200 0.044 Uiso 1 1 calc R . . H62B H 0.8516 1.2996 0.7102 0.044 Uiso 1 1 calc R . . C63 C 0.9693(3) 1.2332(2) 0.77372(11) 0.0185(7) Uani 1 1 d U . . C64 C 1.0023(3) 1.1709(2) 0.79589(11) 0.0181(7) Uani 1 1 d U . . H64 H 1.0273 1.1288 0.7800 0.022 Uiso 1 1 calc R . . C65 C 0.9989(3) 1.1696(2) 0.84060(11) 0.0172(7) Uani 1 1 d U . . H65 H 1.0208 1.1263 0.8547 0.021 Uiso 1 1 calc R . . C66 C 0.9642(3) 1.2306(2) 0.86536(11) 0.0155(7) Uani 1 1 d U . . C67 C 0.9266(3) 1.2907(2) 0.84292(11) 0.0163(7) Uani 1 1 d U . . H67 H 0.8990 1.3319 0.8586 0.020 Uiso 1 1 calc R . . C68 C 0.9291(3) 1.2911(2) 0.79809(11) 0.0187(7) Uani 1 1 d U . . H68 H 0.9023 1.3325 0.7837 0.022 Uiso 1 1 calc R . . C69 C 0.9747(3) 1.2358(2) 0.91418(11) 0.0133(7) Uani 1 1 d U . . C70 C 0.9106(3) 1.17705(19) 0.93661(11) 0.0125(6) Uani 1 1 d U . . C71 C 0.8251(3) 1.1088(2) 0.91113(11) 0.0148(7) Uani 1 1 d U . . C72 C 0.7308(3) 1.1234(2) 0.88356(11) 0.0174(7) Uani 1 1 d U . . H72 H 0.7202 1.1767 0.8815 0.021 Uiso 1 1 calc R . . C73 C 0.6526(3) 1.0609(2) 0.85922(11) 0.0206(7) Uani 1 1 d U . . H73 H 0.5884 1.0719 0.8411 0.025 Uiso 1 1 calc R . . C74 C 0.6667(3) 0.9827(2) 0.86093(11) 0.0193(7) Uani 1 1 d U A . C75 C 0.7606(3) 0.9676(2) 0.88831(11) 0.0181(7) Uani 1 1 d U . . H75 H 0.7722 0.9144 0.8897 0.022 Uiso 1 1 calc R . . C76 C 0.8372(3) 1.0301(2) 0.91364(11) 0.0155(7) Uani 1 1 d U . . H76 H 0.8988 1.0188 0.9330 0.019 Uiso 1 1 calc R . . C77 C 0.5866(3) 0.9171(2) 0.83127(12) 0.0232(8) Uani 1 1 d U . . C78 C 0.9271(3) 1.18310(19) 0.98301(10) 0.0117(6) Uani 1 1 d U . . C79 C 0.8628(3) 1.11795(19) 1.00630(10) 0.0125(6) Uani 1 1 d U . . C80 C 0.9233(3) 1.0670(2) 1.02813(12) 0.0175(7) Uani 1 1 d U . . H80 H 1.0063 1.0779 1.0312 0.021 Uiso 1 1 calc R . . C81 C 0.8639(3) 1.0009(2) 1.04534(12) 0.0206(7) Uani 1 1 d U . . H81 H 0.9072 0.9669 1.0598 0.025 Uiso 1 1 calc R . . C82 C 0.7417(3) 0.9827(2) 1.04196(11) 0.0167(7) Uani 1 1 d U . . C83 C 0.6827(3) 1.0361(2) 1.02214(12) 0.0170(7) Uani 1 1 d U . . H83 H 0.6000 1.0272 1.0206 0.020 Uiso 1 1 calc R . . C84 C 0.7421(3) 1.1024(2) 1.00451(11) 0.0165(7) Uani 1 1 d U . . H84 H 0.6991 1.1376 0.9910 0.020 Uiso 1 1 calc R . . C85 C 0.6800(3) 0.9051(2) 1.05856(13) 0.0222(8) Uani 1 1 d U . . C86 C 0.7219(4) 0.8346(2) 1.03637(16) 0.0329(9) Uani 1 1 d U . . H86B H 0.6788 0.7846 1.0451 0.049 Uiso 1 1 calc R . . H86C H 0.8056 0.8392 1.0453 0.049 Uiso 1 1 calc R . . H86A H 0.7082 0.8349 1.0046 0.049 Uiso 1 1 calc R . . C87 C 0.5478(3) 0.8916(2) 1.04795(15) 0.0304(9) Uani 1 1 d U . . H87A H 0.5275 0.8880 1.0162 0.046 Uiso 1 1 calc R . . H87C H 0.5191 0.9364 1.0617 0.046 Uiso 1 1 calc R . . H87B H 0.5117 0.8419 1.0591 0.046 Uiso 1 1 calc R . . C88 C 0.7101(4) 0.9081(3) 1.10853(14) 0.0348(10) Uani 1 1 d U . . H88A H 0.6787 0.8561 1.1184 0.052 Uiso 1 1 calc R . . H88C H 0.6756 0.9493 1.1230 0.052 Uiso 1 1 calc R . . H88B H 0.7952 0.9207 1.1159 0.052 Uiso 1 1 calc R . . C89 C 0.9958(3) 0.7512(2) 0.99379(11) 0.0134(7) Uani 1 1 d U . . C90 C 0.9792(3) 0.7427(2) 0.94478(11) 0.0143(7) Uani 1 1 d U . . C91 C 1.0684(3) 0.7243(2) 0.92150(11) 0.0163(7) Uani 1 1 d U . . H91 H 1.1403 0.7184 0.9368 0.020 Uiso 1 1 calc R . . C92 C 1.0523(3) 0.7144(2) 0.87617(11) 0.0180(7) Uani 1 1 d U . . H92 H 1.1133 0.7016 0.8606 0.022 Uiso 1 1 calc R . . C93 C 0.9479(3) 0.7229(2) 0.85312(11) 0.0164(7) Uani 1 1 d U . . C94 C 0.8594(3) 0.7418(2) 0.87634(11) 0.0176(7) Uani 1 1 d U . . H94 H 0.7883 0.7489 0.8610 0.021 Uiso 1 1 calc R . . C95 C 0.8746(3) 0.7502(2) 0.92178(11) 0.0168(7) Uani 1 1 d U . . H95 H 0.8126 0.7611 0.9373 0.020 Uiso 1 1 calc R . . C96 C 0.9367(3) 0.7162(2) 0.80409(11) 0.0192(7) Uani 1 1 d U . . C97 C 0.4734(5) 0.6164(4) 1.0752(2) 0.0333(14) Uani 0.682(5) 1 d PDU E 1 H97A H 0.5183 0.5836 1.0592 0.050 Uiso 0.682(5) 1 calc PR E 1 H97C H 0.4566 0.5939 1.1026 0.050 Uiso 0.682(5) 1 calc PR E 1 H97B H 0.5188 0.6710 1.0815 0.050 Uiso 0.682(5) 1 calc PR E 1 C97A C 0.4766(10) 0.6285(7) 1.0350(4) 0.028(2) Uani 0.318(5) 1 d PDU E 2 H97D H 0.4737 0.6175 1.0032 0.042 Uiso 0.318(5) 1 calc PR E 2 H97E H 0.5183 0.5916 1.0497 0.042 Uiso 0.318(5) 1 calc PR E 2 H97F H 0.5176 0.6835 1.0439 0.042 Uiso 0.318(5) 1 calc PR E 2 C98 C 0.2957(6) 0.6767(4) 1.0678(2) 0.0359(14) Uani 0.682(5) 1 d PDU E 1 H98B H 0.3442 0.7303 1.0697 0.054 Uiso 0.682(5) 1 calc PR E 1 H98C H 0.2809 0.6628 1.0972 0.054 Uiso 0.682(5) 1 calc PR E 1 H98A H 0.2212 0.6755 1.0500 0.054 Uiso 0.682(5) 1 calc PR E 1 C98A C 0.3668(12) 0.6372(8) 1.0985(4) 0.033(2) Uani 0.318(5) 1 d PDU E 2 H98E H 0.4153 0.6039 1.1130 0.050 Uiso 0.318(5) 1 calc PR E 2 H98D H 0.2885 0.6260 1.1078 0.050 Uiso 0.318(5) 1 calc PR E 2 H98F H 0.4022 0.6936 1.1063 0.050 Uiso 0.318(5) 1 calc PR E 2 C99 C 0.3924(6) 0.6477(4) 1.0025(2) 0.0320(13) Uani 0.682(5) 1 d PDU E 1 H99A H 0.4373 0.6118 0.9889 0.048 Uiso 0.682(5) 1 calc PR E 1 H99C H 0.4399 0.7018 1.0078 0.048 Uiso 0.682(5) 1 calc PR E 1 H99B H 0.3215 0.6483 0.9829 0.048 Uiso 0.682(5) 1 calc PR E 1 C99A C 0.2896(11) 0.6779(7) 1.0271(5) 0.032(2) Uani 0.318(5) 1 d PDU E 2 H99F H 0.3311 0.7325 1.0371 0.049 Uiso 0.318(5) 1 calc PR E 2 H99E H 0.2112 0.6695 1.0365 0.049 Uiso 0.318(5) 1 calc PR E 2 H99D H 0.2834 0.6700 0.9952 0.049 Uiso 0.318(5) 1 calc PR E 2 C100 C 0.3578(3) 0.6177(2) 1.04704(12) 0.0214(7) Uani 1 1 d DU . . C101 C 0.2839(3) 0.5336(2) 1.03652(11) 0.0163(7) Uani 1 1 d U E . C102 C 0.1639(3) 0.5179(2) 1.03851(11) 0.0179(7) Uani 1 1 d U . . H10A H 0.1280 0.5593 1.0495 0.021 Uiso 1 1 calc R E . C103 C 0.0952(3) 0.4426(2) 1.02469(11) 0.0172(7) Uani 1 1 d U E . H10B H 0.0138 0.4332 1.0271 0.021 Uiso 1 1 calc R . . C104 C 0.1442(3) 0.3816(2) 1.00751(10) 0.0138(7) Uani 1 1 d U . . C105 C 0.2650(3) 0.3950(2) 1.00761(11) 0.0169(7) Uani 1 1 d U E . H10C H 0.3011 0.3529 0.9977 0.020 Uiso 1 1 calc R . . C106 C 0.3331(3) 0.4697(2) 1.02218(12) 0.0185(7) Uani 1 1 d U . . H10D H 0.4155 0.4774 1.0224 0.022 Uiso 1 1 calc R E . C107 C 0.0663(3) 0.30777(19) 0.98376(11) 0.0134(7) Uani 1 1 d U . . C108 C 0.0537(3) 0.3009(2) 0.93772(11) 0.0135(7) Uani 1 1 d U . . C109 C 0.1266(3) 0.3615(2) 0.91410(11) 0.0156(7) Uani 1 1 d U E . C110 C 0.2087(3) 0.3392(2) 0.88868(12) 0.0204(7) Uani 1 1 d U . . H11 H 0.2167 0.2850 0.8857 0.025 Uiso 1 1 calc R E . C111 C 0.2788(3) 0.3950(2) 0.86775(13) 0.0259(8) Uani 1 1 d U E . H11A H 0.3351 0.3787 0.8509 0.031 Uiso 1 1 calc R . . C112 C 0.2680(3) 0.4747(2) 0.87103(13) 0.0237(8) Uani 1 1 d U . . C113 C 0.1862(3) 0.4975(2) 0.89595(12) 0.0191(7) Uani 1 1 d U E . H11B H 0.1772 0.5516 0.8983 0.023 Uiso 1 1 calc R . . C114 C 0.1172(3) 0.4417(2) 0.91745(11) 0.0163(7) Uani 1 1 d U . . H11C H 0.0623 0.4583 0.9349 0.020 Uiso 1 1 calc R E . C115 C 0.3440(4) 0.5345(2) 0.84748(14) 0.0297(9) Uani 1 1 d U A . C117 C 1.1346(5) 0.9382(4) 0.7817(2) 0.0264(13) Uani 0.699(7) 1 d PDU B 1 C118 C 1.0254(7) 0.9237(6) 0.8428(3) 0.0296(17) Uani 0.699(7) 1 d PDU B 1 H11E H 1.0188 0.9797 0.8481 0.044 Uiso 0.699(7) 1 calc PR B 1 H11F H 1.0290 0.8997 0.8706 0.044 Uiso 0.699(7) 1 calc PR B 1 H11D H 0.9572 0.8946 0.8232 0.044 Uiso 0.699(7) 1 calc PR B 1 C119 C 1.2233(8) 0.8856(5) 0.8457(3) 0.0305(16) Uani 0.699(7) 1 d PDU B 1 H11G H 1.2136 0.8289 0.8356 0.046 Uiso 0.699(7) 1 calc PR B 1 H11I H 1.2170 0.8913 0.8772 0.046 Uiso 0.699(7) 1 calc PR B 1 H11H H 1.3003 0.9140 0.8401 0.046 Uiso 0.699(7) 1 calc PR B 1 C120 C 0.7611(4) 0.9731(3) 0.75706(13) 0.0295(9) Uani 1 1 d U B . H12C H 0.7189 1.0128 0.7685 0.044 Uiso 1 1 calc R . . H12B H 0.8439 0.9884 0.7686 0.044 Uiso 1 1 calc R . . H12A H 0.7285 0.9206 0.7661 0.044 Uiso 1 1 calc R . . C121 C 0.7489(3) 0.9692(2) 0.70788(13) 0.0250(8) Uani 1 1 d U . . C122 C 0.5403(4) 0.9804(3) 0.70500(15) 0.0323(9) Uani 1 1 d U . . H12E H 0.5145 1.0298 0.6984 0.049 Uiso 1 1 calc R B . H12F H 0.5528 0.9790 0.7368 0.049 Uiso 1 1 calc R . . H12D H 0.4803 0.9343 0.6922 0.049 Uiso 1 1 calc R . . C123 C 0.6422(4) 0.9808(3) 0.63854(13) 0.0302(9) Uani 1 1 d U . . H12G H 0.6063 0.9279 0.6238 0.045 Uiso 1 1 calc R B . H12H H 0.7207 0.9971 0.6300 0.045 Uiso 1 1 calc R . . H12I H 0.5943 1.0194 0.6301 0.045 Uiso 1 1 calc R . . C124 C 0.7508(7) 0.5230(5) 0.8140(3) 0.0270(15) Uani 0.556(5) 1 d PDU A 1 C125 C 0.7373(7) 0.5328(5) 0.8617(2) 0.0352(17) Uani 0.556(5) 1 d PDU A 1 H12J H 0.6577 0.5398 0.8653 0.053 Uiso 0.556(5) 1 calc PR A 1 H12L H 0.7934 0.5798 0.8757 0.053 Uiso 0.556(5) 1 calc PR A 1 H12K H 0.7521 0.4852 0.8753 0.053 Uiso 0.556(5) 1 calc PR A 1 C126 C 0.8619(8) 0.5037(5) 0.7541(2) 0.0390(18) Uani 0.556(5) 1 d PDU A 1 H12M H 0.8084 0.4555 0.7401 0.058 Uiso 0.556(5) 1 calc PR A 1 H12O H 0.9425 0.4998 0.7502 0.058 Uiso 0.556(5) 1 calc PR A 1 H12N H 0.8429 0.5506 0.7409 0.058 Uiso 0.556(5) 1 calc PR A 1 C127 C 0.9572(7) 0.5126(5) 0.8299(3) 0.0343(16) Uani 0.556(5) 1 d PDU A 1 H12P H 0.9835 0.4621 0.8244 0.051 Uiso 0.556(5) 1 calc PR A 1 H12R H 0.9420 0.5192 0.8605 0.051 Uiso 0.556(5) 1 calc PR A 1 H12Q H 1.0181 0.5571 0.8242 0.051 Uiso 0.556(5) 1 calc PR A 1 C128 C 0.1980(7) 0.5308(5) 0.7244(3) 0.0471(18) Uani 0.749(8) 1 d PDU A 1 H12S H 0.1243 0.5419 0.7110 0.071 Uiso 0.749(8) 1 calc PR A 1 H12U H 0.2179 0.5596 0.7537 0.071 Uiso 0.749(8) 1 calc PR A 1 H12T H 0.1897 0.4733 0.7268 0.071 Uiso 0.749(8) 1 calc PR A 1 C129 C 0.2569(9) 0.5981(7) 0.6580(4) 0.046(2) Uani 0.749(8) 1 d PDU A 1 H12X H 0.2829 0.6560 0.6644 0.070 Uiso 0.749(8) 1 calc PR A 1 H12W H 0.1716 0.5852 0.6514 0.070 Uiso 0.749(8) 1 calc PR A 1 H12V H 0.2927 0.5796 0.6329 0.070 Uiso 0.749(8) 1 calc PR A 1 C130 C 0.4011(6) 0.5490(4) 0.7082(2) 0.0356(13) Uani 0.749(8) 1 d PDU A 1 C131 C 0.4970(8) 0.5772(10) 0.6805(3) 0.035(2) Uani 0.749(8) 1 d PDU A 1 H13F H 0.5266 0.5312 0.6686 0.053 Uiso 0.749(8) 1 calc PR A 1 H13H H 0.5607 0.6146 0.6984 0.053 Uiso 0.749(8) 1 calc PR A 1 H13G H 0.4658 0.6040 0.6563 0.053 Uiso 0.749(8) 1 calc PR A 1 C132 C 0.9632(5) 0.7347(4) 0.58762(17) 0.0534(13) Uani 1 1 d U . . H13A H 0.9314 0.7068 0.5588 0.080 Uiso 1 1 calc R . . H13C H 0.9807 0.7924 0.5853 0.080 Uiso 1 1 calc R . . H13B H 0.9058 0.7227 0.6084 0.080 Uiso 1 1 calc R . . C133 C 1.0733(5) 0.7076(3) 0.60345(17) 0.0522(13) Uani 1 1 d DU . . H13D H 1.0554 0.6493 0.6055 0.063 Uiso 1 1 calc R . . H13E H 1.1302 0.7184 0.5820 0.063 Uiso 1 1 calc R . . C134 C 1.4015(8) 0.7574(6) 0.9104(3) 0.0461(19) Uani 0.651(8) 1 d PDU C 1 H13M H 1.3926 0.7908 0.8863 0.069 Uiso 0.651(8) 1 calc PR C 1 H13N H 1.4042 0.7893 0.9383 0.069 Uiso 0.651(8) 1 calc PR C 1 H13L H 1.3351 0.7123 0.9074 0.069 Uiso 0.651(8) 1 calc PR C 1 C135 C 1.5173(9) 0.7254(6) 0.9090(4) 0.053(2) Uani 0.651(8) 1 d PDU C 1 H13P H 1.5241 0.6883 0.9319 0.064 Uiso 0.651(8) 1 calc PR C 1 H13O H 1.5177 0.6961 0.8802 0.064 Uiso 0.651(8) 1 calc PR C 1 C136 C 1.2409(8) 0.9284(5) 0.7590(3) 0.0348(18) Uani 0.699(7) 1 d PDU B 1 H13I H 1.2387 0.8714 0.7515 0.052 Uiso 0.699(7) 1 calc PR B 1 H13K H 1.3122 0.9515 0.7786 0.052 Uiso 0.699(7) 1 calc PR B 1 H13J H 1.2403 0.9558 0.7322 0.052 Uiso 0.699(7) 1 calc PR B 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 Zn1 0.0304(3) 0.0235(3) 0.0384(3) -0.0033(2) 0.0177(2) -0.0042(2) Zn2 0.0223(2) 0.0192(2) 0.01077(19) -0.00017(16) 0.00110(15) -0.00725(17) Zn3 0.0185(2) 0.0142(2) 0.01032(19) 0.00019(15) 0.00024(15) -0.00014(16) Zn4 0.0197(2) 0.0253(2) 0.0239(2) 0.00826(18) 0.00575(17) -0.00326(18) O1 0.0326(14) 0.0181(13) 0.0185(13) -0.0040(10) -0.0038(11) 0.0036(11) O1OH 0.0229(13) 0.0257(14) 0.0234(14) 0.0076(11) 0.0014(11) -0.0043(11) O1W 0.0264(14) 0.0233(14) 0.0294(15) 0.0077(12) 0.0041(11) -0.0045(11) O2 0.0293(16) 0.0415(18) 0.0416(18) -0.0217(14) -0.0048(13) -0.0001(13) O2OH 0.0220(13) 0.0255(15) 0.0345(15) 0.0132(12) 0.0095(11) 0.0024(11) O2W 0.0268(17) 0.090(3) 0.044(2) 0.0063(19) 0.0060(14) 0.0023(17) O3 0.0188(12) 0.0272(14) 0.0112(11) 0.0019(10) 0.0016(9) 0.0006(10) O4 0.0174(12) 0.0203(13) 0.0132(11) -0.0004(10) -0.0006(9) 0.0015(10) O5 0.0237(15) 0.0432(18) 0.0373(17) 0.0194(14) 0.0105(12) -0.0030(13) O7 0.0362(17) 0.0339(17) 0.0440(18) 0.0129(14) 0.0175(14) 0.0002(13) O8 0.0480(19) 0.0243(16) 0.0521(19) 0.0188(14) 0.0210(15) 0.0016(14) O9 0.0376(16) 0.0222(14) 0.0185(13) -0.0022(11) -0.0045(11) -0.0088(12) O10 0.0248(14) 0.0388(17) 0.0252(14) -0.0051(12) -0.0059(12) -0.0058(12) O11 0.0181(12) 0.0297(14) 0.0135(12) 0.0062(10) -0.0027(9) 0.0004(11) O12 0.0369(17) 0.091(3) 0.0144(13) 0.0063(15) 0.0060(12) 0.0306(17) O13 0.050(4) 0.036(3) 0.034(3) -0.005(2) 0.001(3) -0.008(3) O13A 0.050(5) 0.029(5) 0.036(5) -0.003(4) 0.006(5) -0.002(5) O14 0.036(3) 0.038(3) 0.026(3) 0.004(2) 0.003(2) 0.017(2) O14A 0.034(3) 0.028(3) 0.031(3) 0.011(3) 0.008(3) 0.009(3) O15 0.0304(15) 0.0238(14) 0.0306(15) 0.0050(12) 0.0088(12) 0.0016(12) O16 0.027(3) 0.036(4) 0.025(2) -0.002(3) 0.001(2) 0.005(3) O16A 0.024(5) 0.025(5) 0.023(4) -0.001(4) -0.001(4) 0.007(4) O17 0.064(2) 0.0266(17) 0.052(2) -0.0021(15) -0.0051(17) 0.0071(15) O18 0.028(3) 0.051(3) 0.044(3) 0.016(2) 0.000(2) -0.002(2) O18A 0.053(5) 0.063(5) 0.055(4) 0.006(4) 0.000(4) 0.007(4) O6 0.063(2) 0.0292(18) 0.061(2) 0.0176(16) 0.0206(18) -0.0033(16) N1 0.0276(16) 0.0190(15) 0.0252(16) 0.0016(13) 0.0086(13) 0.0034(13) N2 0.029(2) 0.022(2) 0.025(2) -0.0006(17) 0.0033(18) 0.0058(17) N2A 0.025(4) 0.027(3) 0.021(4) 0.002(3) 0.006(3) 0.003(3) N3 0.031(3) 0.030(3) 0.031(3) 0.005(3) 0.008(3) 0.010(3) N3A 0.027(3) 0.028(3) 0.035(4) 0.004(3) 0.006(3) 0.006(3) N4 0.042(3) 0.032(2) 0.042(2) -0.002(2) 0.011(2) 0.003(2) N4A 0.040(4) 0.034(4) 0.040(4) 0.000(4) 0.006(4) 0.001(4) C0AA 0.028(3) 0.025(3) 0.028(3) 0.010(3) 0.008(3) 0.007(3) C0AB 0.036(4) 0.034(4) 0.016(4) 0.009(4) 0.005(4) 0.014(4) C0BA 0.047(4) 0.034(4) 0.040(4) -0.002(4) 0.008(4) -0.002(4) C1 0.0211(18) 0.0216(18) 0.0314(19) 0.0124(15) 0.0042(15) 0.0003(14) C1AA 0.041(4) 0.041(4) 0.023(4) 0.005(3) 0.000(3) 0.006(4) C1BA 0.043(6) 0.035(5) 0.045(5) 0.000(5) 0.006(5) 0.004(5) C2 0.034(2) 0.035(2) 0.034(2) 0.0174(19) 0.0060(18) -0.0053(18) C2AA 0.032(4) 0.034(4) 0.032(4) 0.006(3) -0.002(3) 0.007(3) C2BA 0.029(5) 0.032(5) 0.025(5) 0.002(4) 0.006(4) 0.003(4) C3 0.023(2) 0.025(2) 0.048(2) 0.0158(18) 0.0021(17) -0.0033(16) C3AA 0.043(3) 0.033(3) 0.025(3) 0.010(2) 0.015(2) 0.008(2) C3BA 0.019(5) 0.046(5) 0.036(5) -0.006(4) 0.010(4) 0.003(4) C4 0.033(2) 0.022(2) 0.044(2) 0.0097(18) 0.0055(18) 0.0035(17) C4AA 0.031(4) 0.036(4) 0.040(4) 0.000(3) 0.006(3) 0.008(3) C4BA 0.042(5) 0.055(5) 0.045(4) 0.001(4) 0.007(4) 0.007(4) C5 0.0176(16) 0.0189(17) 0.0182(16) 0.0052(14) 0.0032(13) 0.0014(14) C5AA 0.041(5) 0.037(5) 0.042(5) 0.000(5) 0.012(5) -0.003(5) C6 0.0123(16) 0.0200(17) 0.0194(17) 0.0033(14) 0.0021(13) 0.0009(13) C6AA 0.026(4) 0.030(5) 0.026(4) -0.004(5) 0.006(4) 0.004(5) C7 0.0157(16) 0.0152(16) 0.0131(15) -0.0006(13) -0.0012(12) 0.0031(13) C7AA 0.030(4) 0.028(3) 0.026(3) -0.003(3) 0.002(3) 0.002(3) C8 0.0147(15) 0.0130(16) 0.0107(15) -0.0012(12) 0.0009(12) 0.0006(13) C8AA 0.033(4) 0.031(5) 0.025(5) 0.000(5) 0.003(5) 0.009(4) C9 0.0142(16) 0.0177(17) 0.0165(16) 0.0030(13) 0.0007(13) 0.0009(13) C9AA 0.040(5) 0.029(5) 0.038(6) 0.000(5) 0.003(5) 0.004(4) C10 0.0189(17) 0.0203(18) 0.0195(17) 0.0090(14) -0.0005(13) 0.0031(14) C11 0.0124(15) 0.0121(15) 0.0134(15) 0.0018(12) 0.0018(12) 0.0021(12) C12 0.0119(15) 0.0125(15) 0.0128(15) -0.0001(12) -0.0001(12) 0.0035(12) C13 0.0144(15) 0.0140(16) 0.0103(14) 0.0006(12) 0.0032(12) 0.0001(13) C14 0.0167(16) 0.0171(17) 0.0156(16) 0.0014(13) 0.0028(13) 0.0047(13) C15 0.0152(16) 0.0210(18) 0.0143(16) 0.0007(13) -0.0029(13) 0.0021(14) C16 0.0204(17) 0.0175(17) 0.0157(16) -0.0010(13) 0.0019(13) -0.0006(14) C17 0.0220(17) 0.0138(16) 0.0155(16) 0.0003(13) 0.0019(13) 0.0036(14) C18 0.0166(16) 0.0157(17) 0.0135(15) 0.0016(13) 0.0000(12) 0.0027(13) C19 0.0296(19) 0.0215(18) 0.0146(16) -0.0027(14) 0.0011(14) 0.0007(15) C20 0.0118(15) 0.0121(16) 0.0127(15) 0.0017(12) 0.0004(12) 0.0029(12) C21 0.0116(15) 0.0151(16) 0.0125(15) 0.0014(13) 0.0021(12) -0.0019(12) C22 0.0149(16) 0.0132(16) 0.0166(16) 0.0008(13) 0.0026(13) 0.0021(13) C23 0.0178(16) 0.0171(17) 0.0162(16) 0.0047(13) 0.0000(13) 0.0038(13) C24 0.0199(17) 0.0179(17) 0.0142(16) 0.0007(13) 0.0019(13) 0.0022(14) C25 0.0311(19) 0.0194(18) 0.0147(16) -0.0005(14) 0.0056(14) 0.0095(15) C26 0.0244(18) 0.0163(17) 0.0167(16) 0.0044(13) 0.0002(14) 0.0059(14) C27 0.0350(19) 0.0291(19) 0.0135(16) 0.0049(14) 0.0059(14) 0.0126(16) C28 0.034(3) 0.047(3) 0.019(2) 0.002(2) -0.003(2) 0.017(3) C28A 0.038(4) 0.035(4) 0.016(4) 0.000(4) 0.002(4) 0.008(4) C30 0.039(3) 0.034(3) 0.015(2) 0.003(2) 0.005(2) 0.016(2) C30A 0.035(4) 0.034(4) 0.022(4) 0.007(4) 0.009(4) 0.010(4) C32 0.029(2) 0.029(2) 0.027(2) 0.0095(17) 0.0009(16) -0.0054(17) C33 0.0195(17) 0.0209(18) 0.0192(17) 0.0081(14) -0.0004(13) -0.0012(14) C34 0.0178(17) 0.0247(19) 0.0150(16) 0.0019(14) 0.0029(13) 0.0031(14) C35 0.0161(16) 0.0161(17) 0.0150(16) 0.0017(13) 0.0017(13) 0.0034(13) C36 0.0121(15) 0.0118(15) 0.0123(15) 0.0026(12) -0.0017(12) 0.0002(12) C37 0.0176(16) 0.0145(16) 0.0179(16) 0.0008(13) 0.0019(13) 0.0028(13) C38 0.0214(17) 0.0152(17) 0.0206(17) 0.0037(14) -0.0011(14) -0.0012(14) C39 0.0131(15) 0.0117(16) 0.0143(15) 0.0009(12) 0.0027(12) 0.0037(12) C40 0.0099(14) 0.0121(15) 0.0141(15) 0.0005(12) 0.0023(12) 0.0021(12) C41 0.0160(16) 0.0139(16) 0.0102(15) 0.0024(12) 0.0002(12) 0.0003(13) C42 0.0139(16) 0.0156(16) 0.0157(16) 0.0008(13) 0.0047(12) 0.0053(13) C43 0.0120(16) 0.0202(17) 0.0182(16) -0.0008(14) 0.0023(13) 0.0020(13) C44 0.0164(16) 0.0133(16) 0.0137(15) -0.0004(12) 0.0014(12) -0.0006(13) C45 0.0164(16) 0.0141(16) 0.0157(16) -0.0022(13) 0.0028(13) 0.0029(13) C46 0.0104(15) 0.0187(17) 0.0148(16) 0.0009(13) 0.0009(12) -0.0005(13) C47 0.0167(16) 0.0144(16) 0.0221(17) -0.0027(13) 0.0040(13) -0.0015(13) C48 0.0258(19) 0.0214(19) 0.028(2) 0.0037(16) 0.0040(15) -0.0012(15) C49 0.0177(17) 0.0206(18) 0.0255(19) -0.0048(15) -0.0008(14) -0.0019(14) C50 0.0221(19) 0.0162(18) 0.043(2) -0.0088(16) 0.0111(17) -0.0028(15) C51 0.0111(15) 0.0135(16) 0.0139(16) 0.0012(12) 0.0001(12) 0.0031(12) C52 0.0165(16) 0.0095(15) 0.0147(16) 0.0016(12) 0.0010(12) -0.0009(12) C53 0.0127(15) 0.0165(17) 0.0165(16) 0.0019(13) 0.0007(12) 0.0009(13) C54 0.0167(16) 0.0168(17) 0.0147(16) 0.0006(13) 0.0021(13) 0.0014(13) C55 0.0170(16) 0.0118(16) 0.0150(16) -0.0003(12) 0.0003(13) 0.0008(13) C56 0.0151(16) 0.0154(16) 0.0151(16) 0.0024(13) 0.0003(13) 0.0004(13) C57 0.0152(16) 0.0141(16) 0.0154(16) 0.0036(13) 0.0027(12) 0.0009(13) C58 0.0175(16) 0.0131(16) 0.0156(16) 0.0014(13) 0.0027(13) -0.0022(13) C59 0.052(3) 0.030(2) 0.0181(19) -0.0025(16) 0.0033(18) 0.0015(19) C60 0.0312(19) 0.0254(19) 0.0140(16) 0.0001(14) 0.0059(14) 0.0018(15) C61 0.037(2) 0.042(2) 0.030(2) 0.0088(19) 0.0140(18) 0.0089(19) C62 0.040(2) 0.031(2) 0.0161(18) 0.0053(16) 0.0039(16) 0.0035(18) C63 0.0201(17) 0.0192(17) 0.0134(16) 0.0007(13) -0.0015(13) -0.0013(14) C64 0.0223(17) 0.0157(17) 0.0156(16) -0.0014(13) 0.0029(13) 0.0031(14) C65 0.0185(17) 0.0162(17) 0.0164(16) 0.0022(13) -0.0013(13) 0.0033(13) C66 0.0146(15) 0.0153(16) 0.0135(16) 0.0016(13) -0.0013(12) -0.0034(13) C67 0.0191(17) 0.0140(16) 0.0157(16) 0.0020(13) 0.0019(13) 0.0032(13) C68 0.0238(18) 0.0168(17) 0.0151(16) 0.0039(13) -0.0011(13) 0.0039(14) C69 0.0132(15) 0.0125(16) 0.0142(16) 0.0017(13) -0.0002(12) 0.0031(13) C70 0.0136(15) 0.0099(15) 0.0139(15) 0.0014(12) -0.0005(12) 0.0033(12) C71 0.0145(15) 0.0160(16) 0.0130(15) 0.0009(13) 0.0022(12) 0.0009(13) C72 0.0161(16) 0.0181(17) 0.0165(16) 0.0013(13) -0.0019(13) 0.0019(13) C73 0.0143(16) 0.0282(19) 0.0165(16) 0.0017(14) -0.0024(13) 0.0000(14) C74 0.0146(16) 0.0246(18) 0.0148(16) -0.0009(14) 0.0028(13) -0.0048(14) C75 0.0191(17) 0.0142(17) 0.0193(17) -0.0003(13) 0.0021(13) -0.0003(13) C76 0.0127(15) 0.0166(17) 0.0154(16) 0.0020(13) 0.0006(12) -0.0012(13) C77 0.0205(18) 0.029(2) 0.0141(16) -0.0015(14) 0.0039(14) -0.0101(15) C78 0.0098(15) 0.0117(15) 0.0136(15) 0.0018(12) -0.0004(12) 0.0028(12) C79 0.0127(15) 0.0122(15) 0.0106(14) -0.0003(12) -0.0004(12) -0.0010(12) C80 0.0117(15) 0.0178(17) 0.0225(17) 0.0064(14) 0.0010(13) 0.0005(13) C81 0.0158(17) 0.0208(18) 0.0269(18) 0.0122(15) 0.0013(14) 0.0046(14) C82 0.0133(16) 0.0166(17) 0.0197(16) 0.0039(13) 0.0031(13) 0.0004(13) C83 0.0103(15) 0.0165(17) 0.0234(17) 0.0034(14) 0.0021(13) -0.0001(13) C84 0.0166(16) 0.0151(16) 0.0184(16) 0.0055(13) 0.0002(13) 0.0043(13) C85 0.0176(17) 0.0178(17) 0.0314(19) 0.0095(15) 0.0031(14) 0.0012(14) C86 0.030(2) 0.019(2) 0.050(3) 0.0105(18) 0.0097(18) 0.0022(16) C87 0.0195(19) 0.024(2) 0.048(2) 0.0159(18) 0.0049(17) -0.0018(16) C88 0.035(2) 0.033(2) 0.034(2) 0.0175(18) 0.0028(18) -0.0036(18) C89 0.0131(15) 0.0140(16) 0.0137(16) 0.0020(13) 0.0003(12) 0.0049(13) C90 0.0161(16) 0.0110(15) 0.0139(16) 0.0015(12) 0.0003(12) -0.0017(12) C91 0.0139(16) 0.0177(17) 0.0158(16) 0.0024(13) -0.0018(13) 0.0010(13) C92 0.0170(16) 0.0207(17) 0.0173(17) 0.0029(14) 0.0042(13) 0.0050(14) C93 0.0193(16) 0.0133(16) 0.0148(16) 0.0010(13) -0.0002(13) 0.0004(13) C94 0.0147(16) 0.0195(17) 0.0181(17) 0.0021(14) -0.0028(13) 0.0042(13) C95 0.0174(16) 0.0177(17) 0.0145(16) 0.0016(13) 0.0011(13) 0.0019(13) C96 0.0210(17) 0.0230(18) 0.0143(16) 0.0028(14) 0.0022(13) 0.0054(14) C97 0.026(3) 0.028(3) 0.039(3) -0.003(2) -0.003(2) -0.006(2) C97A 0.026(4) 0.020(4) 0.034(4) 0.001(4) 0.009(4) -0.005(4) C98 0.031(3) 0.024(3) 0.048(3) -0.013(2) 0.013(2) -0.003(2) C98A 0.032(4) 0.027(4) 0.034(4) -0.010(4) 0.005(4) -0.006(4) C99 0.038(3) 0.020(3) 0.034(3) 0.002(2) 0.008(2) -0.006(2) C99A 0.032(4) 0.018(4) 0.043(4) 0.003(4) 0.003(4) -0.005(4) C100 0.0205(17) 0.0146(16) 0.0261(17) -0.0033(14) 0.0028(14) -0.0019(13) C101 0.0181(16) 0.0149(16) 0.0143(15) 0.0000(13) 0.0014(13) -0.0002(13) C102 0.0187(17) 0.0175(17) 0.0159(16) -0.0020(13) 0.0030(13) 0.0007(14) C103 0.0151(16) 0.0194(17) 0.0155(16) 0.0009(13) 0.0020(13) -0.0006(13) C104 0.0171(16) 0.0123(16) 0.0104(15) 0.0036(12) -0.0010(12) -0.0005(13) C105 0.0158(16) 0.0131(16) 0.0216(17) 0.0000(13) 0.0013(13) 0.0031(13) C106 0.0128(16) 0.0178(17) 0.0233(17) 0.0001(14) 0.0006(13) 0.0001(13) C107 0.0117(15) 0.0114(16) 0.0167(16) 0.0019(13) -0.0002(12) 0.0018(12) C108 0.0114(15) 0.0132(16) 0.0158(16) 0.0022(13) 0.0005(12) 0.0021(12) C109 0.0141(15) 0.0172(17) 0.0135(15) 0.0019(13) -0.0026(12) -0.0001(13) C110 0.0230(18) 0.0150(17) 0.0236(18) 0.0040(14) 0.0042(14) 0.0030(14) C111 0.0232(18) 0.026(2) 0.030(2) 0.0050(16) 0.0112(15) 0.0028(15) C112 0.0221(18) 0.0220(18) 0.0258(18) 0.0068(15) 0.0042(15) -0.0013(15) C113 0.0209(17) 0.0127(16) 0.0228(17) 0.0054(14) 0.0002(14) 0.0006(14) C114 0.0160(16) 0.0158(17) 0.0162(16) 0.0012(13) 0.0003(13) 0.0018(13) C115 0.030(2) 0.025(2) 0.033(2) 0.0073(16) 0.0098(16) -0.0024(16) C117 0.022(3) 0.031(3) 0.024(3) -0.004(2) 0.004(2) 0.001(2) C118 0.030(3) 0.031(3) 0.029(3) 0.004(3) 0.009(3) 0.005(3) C119 0.039(3) 0.028(3) 0.029(4) 0.003(3) 0.010(3) 0.013(2) C120 0.029(2) 0.031(2) 0.026(2) -0.0014(17) 0.0058(16) -0.0025(17) C121 0.0293(19) 0.0157(17) 0.0283(19) 0.0010(15) 0.0071(16) -0.0017(15) C122 0.033(2) 0.028(2) 0.037(2) 0.0022(18) 0.0095(18) 0.0068(17) C123 0.036(2) 0.029(2) 0.026(2) 0.0068(17) 0.0029(17) 0.0061(17) C124 0.031(3) 0.022(3) 0.028(3) 0.005(3) 0.005(3) 0.005(3) C125 0.040(3) 0.038(3) 0.026(3) 0.004(3) 0.009(3) -0.001(3) C126 0.044(4) 0.046(4) 0.032(4) 0.005(3) 0.008(3) 0.019(3) C127 0.032(3) 0.029(3) 0.041(3) 0.005(3) -0.002(3) 0.007(3) C128 0.042(4) 0.048(4) 0.049(4) 0.003(3) 0.014(3) -0.003(3) C129 0.048(5) 0.037(4) 0.054(4) 0.004(3) 0.003(4) 0.009(4) C130 0.045(3) 0.023(2) 0.036(3) -0.002(2) 0.010(2) -0.003(2) C131 0.037(3) 0.029(3) 0.036(4) -0.003(4) 0.003(3) 0.001(2) C132 0.052(3) 0.073(3) 0.033(2) 0.007(2) 0.009(2) 0.004(3) C133 0.052(3) 0.054(3) 0.046(3) -0.013(2) 0.014(2) 0.001(2) C134 0.041(4) 0.057(4) 0.041(3) -0.001(4) 0.009(3) 0.013(3) C135 0.049(4) 0.053(4) 0.054(4) 0.004(3) 0.006(3) 0.002(4) C136 0.028(3) 0.047(4) 0.029(3) -0.002(3) 0.006(2) 0.009(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1OH 1.896(3) . ? Zn1 O14 1.906(5) . ? Zn1 O7 1.915(3) . ? Zn1 O13A 1.95(4) . ? Zn1 O13 2.004(11) . ? Zn1 O14A 2.126(7) . ? Zn2 O1OH 1.946(3) . ? Zn2 O9 1.948(3) . ? Zn2 O3 1.976(2) . ? Zn2 O1W 1.976(3) . ? Zn3 O2OH 1.924(3) . ? Zn3 O1 1.939(3) . ? Zn3 O11 1.962(2) . ? Zn3 O4 2.032(2) . ? Zn4 O2OH 1.903(3) . ? Zn4 O5 1.929(3) . ? Zn4 O16 1.967(9) . ? Zn4 O15 1.982(3) . ? Zn4 O16A 2.09(2) . ? O1 C19 1.276(5) . ? O1W H1WA 0.8400 . ? O1W H1WB 0.8400 . ? O2 C19 1.236(5) . ? O2W H2WB 0.8402 . ? O2W H2WA 0.8400 . ? O3 C58 1.270(4) . ? O4 C58 1.253(4) . ? O5 C32 1.279(5) 2_776 ? O7 C115 1.283(5) . ? O8 C115 1.231(5) . ? O9 C77 1.288(5) . ? O10 C77 1.226(5) . ? O11 C96 1.284(4) . ? O12 C96 1.225(5) . ? O13 C130 1.256(11) . ? O13A C0BA 1.256(18) . ? O14 C124 1.267(9) . ? O14A C0AA 1.260(11) . ? O15 C121 1.243(5) . ? O16 C117 1.252(10) . ? O16A C7AA 1.212(17) . ? O17 C133 1.451(6) . ? O17 H17 0.8401 . ? O18 C135 1.446(11) . ? O18 H18B 0.8405 . ? O18A C4BA 1.483(15) . ? O18A H18A 0.8401 . ? O6 C32 1.237(5) . ? N1 C121 1.314(5) . ? N1 C122 1.468(5) . ? N1 C123 1.479(5) . ? N2 C117 1.317(8) . ? N2 C119 1.463(9) . ? N2 C118 1.474(9) . ? N2A C7AA 1.331(14) . ? N2A C8AA 1.474(16) . ? N2A C6AA 1.499(16) . ? N3 C124 1.308(11) . ? N3 C126 1.467(10) . ? N3 C127 1.468(10) . ? N3A C0AA 1.330(12) . ? N3A C2AA 1.454(12) . ? N3A C4AA 1.467(12) . ? N4 C130 1.325(8) . ? N4 C128 1.489(8) . ? N4 C129 1.493(10) . ? N4A C0BA 1.343(17) . ? N4A C1BA 1.470(18) . ? N4A C9AA 1.477(19) . ? C0AA C1AA 1.515(11) . ? C0AB C27 1.525(10) . ? C0AB H0AA 0.9800 . ? C0AB H0AC 0.9800 . ? C0AB H0AB 0.9800 . ? C0BA C5AA 1.525(17) . ? C1 C5 1.530(5) . ? C1 C3 1.530(5) . ? C1 C4 1.533(6) . ? C1 C2 1.536(6) . ? C1AA H1AA 0.9800 . ? C1AA H1AB 0.9800 . ? C1AA H1AC 0.9800 . ? C1BA H1BC 0.9800 . ? C1BA H1BB 0.9800 . ? C1BA H1BA 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C2 H2A 0.9800 . ? C2AA H2AB 0.9800 . ? C2AA H2AC 0.9800 . ? C2AA H2AA 0.9800 . ? C2BA C7AA 1.516(16) . ? C2BA H2BB 0.9800 . ? C2BA H2BC 0.9800 . ? C2BA H2BA 0.9800 . ? C3 H3A 0.9800 . ? C3 H3C 0.9800 . ? C3 H3B 0.9800 . ? C3AA C27 1.595(7) . ? C3AA H3AA 0.9800 . ? C3AA H3AC 0.9800 . ? C3AA H3AB 0.9800 . ? C3BA C4BA 1.516(15) . ? C3BA H3BB 0.9800 . ? C3BA H3BC 0.9800 . ? C3BA H3BA 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C4 H4A 0.9800 . ? C4AA H4AB 0.9800 . ? C4AA H4AC 0.9800 . ? C4AA H4AA 0.9800 . ? C4BA H4BA 0.9900 . ? C4BA H4BB 0.9900 . ? C5 C6 1.397(5) . ? C5 C10 1.401(5) . ? C5AA H5AA 0.9800 . ? C5AA H5AC 0.9800 . ? C5AA H5AB 0.9800 . ? C6 C7 1.385(5) . ? C6 H6 0.9500 . ? C6AA H6AA 0.9800 . ? C6AA H6AC 0.9800 . ? C6AA H6AB 0.9800 . ? C7 C8 1.392(5) . ? C7 H7 0.9500 . ? C8 C9 1.398(5) . ? C8 C11 1.500(5) . ? C8AA H8AB 0.9800 . ? C8AA H8AA 0.9800 . ? C8AA H8AC 0.9800 . ? C9 C10 1.383(5) . ? C9 H9 0.9500 . ? C9AA H9AA 0.9800 . ? C9AA H9AC 0.9800 . ? C9AA H9AB 0.9800 . ? C10 H10 0.9500 . ? C11 C51 1.405(5) 2_666 ? C11 C12 1.412(5) . ? C12 C20 1.411(5) . ? C12 C13 1.494(5) . ? C13 C18 1.396(5) . ? C13 C14 1.397(5) . ? C14 C15 1.385(5) . ? C14 H14 0.9500 . ? C15 C16 1.385(5) . ? C15 H15 0.9500 . ? C16 C17 1.397(5) . ? C16 C19 1.507(5) . ? C17 C18 1.381(5) . ? C17 H17A 0.9500 . ? C18 H18 0.9500 . ? C20 C39 1.407(5) 2_666 ? C20 C21 1.495(4) . ? C21 C26 1.386(5) . ? C21 C22 1.401(5) . ? C22 C23 1.375(5) . ? C22 H22 0.9500 . ? C23 C24 1.391(5) . ? C23 H23 0.9500 . ? C24 C25 1.400(5) . ? C24 C27 1.535(5) . ? C25 C26 1.389(5) . ? C25 H25 0.9500 . ? C26 H26 0.9500 . ? C27 C30A 1.466(11) . ? C27 C28 1.489(7) . ? C27 C30 1.513(6) . ? C27 C28A 1.631(11) . ? C28 H28A 0.9800 . ? C28 H28C 0.9800 . ? C28 H28B 0.9800 . ? C28A H28E 0.9800 . ? C28A H28F 0.9800 . ? C28A H28D 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C30 H30A 0.9800 . ? C30A H30E 0.9800 . ? C30A H30F 0.9800 . ? C30A H30D 0.9800 . ? C32 O5 1.279(5) 2_776 ? C32 C33 1.497(5) . ? C33 C38 1.384(5) . ? C33 C34 1.390(5) . ? C34 C35 1.384(5) . ? C34 H34 0.9500 . ? C35 C36 1.394(5) . ? C35 H35 0.9500 . ? C36 C37 1.396(5) . ? C36 C39 1.492(5) . ? C37 C38 1.384(5) . ? C37 H37 0.9500 . ? C38 H38 0.9500 . ? C39 C40 1.405(5) . ? C39 C20 1.407(5) 2_666 ? C40 C51 1.405(5) . ? C40 C41 1.499(5) . ? C41 C46 1.377(5) . ? C41 C42 1.400(5) . ? C42 C43 1.379(5) . ? C42 H42 0.9500 . ? C43 C44 1.398(5) . ? C43 H43 0.9500 . ? C44 C45 1.393(5) . ? C44 C47 1.529(5) . ? C45 C46 1.389(5) . ? C45 H45 0.9500 . ? C46 H46 0.9500 . ? C47 C50 1.531(5) . ? C47 C49 1.539(5) . ? C47 C48 1.541(5) . ? C48 H48A 0.9800 . ? C48 H48C 0.9800 . ? C48 H48B 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C49 H49A 0.9800 . ? C50 H50A 0.9800 . ? C50 H50C 0.9800 . ? C50 H50B 0.9800 . ? C51 C11 1.405(5) 2_666 ? C51 C52 1.496(5) . ? C52 C57 1.393(5) . ? C52 C53 1.402(5) . ? C53 C54 1.393(5) . ? C53 H53 0.9500 . ? C54 C55 1.391(5) . ? C54 H54 0.9500 . ? C55 C56 1.392(5) . ? C55 C58 1.504(5) . ? C56 C57 1.383(5) . ? C56 H56 0.9500 . ? C57 H57 0.9500 . ? C59 C60 1.540(6) . ? C59 H59C 0.9800 . ? C59 H59B 0.9800 . ? C59 H59A 0.9800 . ? C60 C62 1.530(6) . ? C60 C61 1.535(6) . ? C60 C63 1.538(5) . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C61 H61A 0.9800 . ? C62 H62A 0.9800 . ? C62 H62C 0.9800 . ? C62 H62B 0.9800 . ? C63 C68 1.382(5) . ? C63 C64 1.405(5) . ? C64 C65 1.387(5) . ? C64 H64 0.9500 . ? C65 C66 1.395(5) . ? C65 H65 0.9500 . ? C66 C67 1.398(5) . ? C66 C69 1.494(5) . ? C67 C68 1.388(5) . ? C67 H67 0.9500 . ? C68 H68 0.9500 . ? C69 C70 1.408(5) . ? C69 C108 1.409(5) 1_665 ? C70 C78 1.420(5) . ? C70 C71 1.501(5) . ? C71 C76 1.388(5) . ? C71 C72 1.400(5) . ? C72 C73 1.387(5) . ? C72 H72 0.9500 . ? C73 C74 1.385(5) . ? C73 H73 0.9500 . ? C74 C75 1.397(5) . ? C74 C77 1.503(5) . ? C75 C76 1.392(5) . ? C75 H75 0.9500 . ? C76 H76 0.9500 . ? C78 C89 1.402(5) 2_777 ? C78 C79 1.497(5) . ? C79 C84 1.386(5) . ? C79 C80 1.395(5) . ? C80 C81 1.385(5) . ? C80 H80 0.9500 . ? C81 C82 1.401(5) . ? C81 H81 0.9500 . ? C82 C83 1.388(5) . ? C82 C85 1.538(5) . ? C83 C84 1.394(5) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C87 1.523(5) . ? C85 C86 1.529(6) . ? C85 C88 1.543(6) . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C86 H86A 0.9800 . ? C87 H87A 0.9800 . ? C87 H87C 0.9800 . ? C87 H87B 0.9800 . ? C88 H88A 0.9800 . ? C88 H88C 0.9800 . ? C88 H88B 0.9800 . ? C89 C107 1.399(5) 2_667 ? C89 C78 1.402(5) 2_777 ? C89 C90 1.499(5) . ? C90 C95 1.388(5) . ? C90 C91 1.398(5) . ? C91 C92 1.387(5) . ? C91 H91 0.9500 . ? C92 C93 1.392(5) . ? C92 H92 0.9500 . ? C93 C94 1.393(5) . ? C93 C96 1.500(5) . ? C94 C95 1.389(5) . ? C94 H94 0.9500 . ? C95 H95 0.9500 . ? C97 C100 1.540(7) . ? C97 H97A 0.9800 . ? C97 H97C 0.9800 . ? C97 H97B 0.9800 . ? C97A C100 1.461(11) . ? C97A H97D 0.9800 . ? C97A H97E 0.9800 . ? C97A H97F 0.9800 . ? C98 C100 1.496(7) . ? C98 H98B 0.9800 . ? C98 H98C 0.9800 . ? C98 H98A 0.9800 . ? C98A C100 1.586(11) . ? C98A H98E 0.9800 . ? C98A H98D 0.9800 . ? C98A H98F 0.9800 . ? C99 C100 1.568(7) . ? C99 H99A 0.9800 . ? C99 H99C 0.9800 . ? C99 H99B 0.9800 . ? C99A C100 1.546(11) . ? C99A H99F 0.9800 . ? C99A H99E 0.9800 . ? C99A H99D 0.9800 . ? C100 C101 1.528(5) . ? C101 C102 1.391(5) . ? C101 C106 1.396(5) . ? C102 C103 1.397(5) . ? C102 H10A 0.9500 . ? C103 C104 1.382(5) . ? C103 H10B 0.9500 . ? C104 C105 1.392(5) . ? C104 C107 1.505(5) . ? C105 C106 1.390(5) . ? C105 H10C 0.9500 . ? C106 H10D 0.9500 . ? C107 C89 1.399(5) 2_667 ? C107 C108 1.408(5) . ? C108 C69 1.409(5) 1_445 ? C108 C109 1.497(5) . ? C109 C110 1.391(5) . ? C109 C114 1.396(5) . ? C110 C111 1.381(5) . ? C110 H11 0.9500 . ? C111 C112 1.393(6) . ? C111 H11A 0.9500 . ? C112 C113 1.383(5) . ? C112 C115 1.506(5) . ? C113 C114 1.386(5) . ? C113 H11B 0.9500 . ? C114 H11C 0.9500 . ? C117 C136 1.522(10) . ? C118 H11E 0.9800 . ? C118 H11F 0.9800 . ? C118 H11D 0.9800 . ? C119 H11G 0.9800 . ? C119 H11I 0.9800 . ? C119 H11H 0.9800 . ? C120 C121 1.506(5) . ? C120 H12C 0.9800 . ? C120 H12B 0.9800 . ? C120 H12A 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? C122 H12D 0.9800 . ? C123 H12G 0.9800 . ? C123 H12H 0.9800 . ? C123 H12I 0.9800 . ? C124 C125 1.496(10) . ? C125 H12J 0.9800 . ? C125 H12L 0.9800 . ? C125 H12K 0.9800 . ? C126 H12M 0.9800 . ? C126 H12O 0.9800 . ? C126 H12N 0.9800 . ? C127 H12P 0.9800 . ? C127 H12R 0.9800 . ? C127 H12Q 0.9800 . ? C128 H12S 0.9800 . ? C128 H12U 0.9800 . ? C128 H12T 0.9800 . ? C129 H12X 0.9800 . ? C129 H12W 0.9800 . ? C129 H12V 0.9800 . ? C130 C131 1.511(10) . ? C131 H13F 0.9800 . ? C131 H13H 0.9800 . ? C131 H13G 0.9800 . ? C132 C133 1.503(8) . ? C132 H13A 0.9800 . ? C132 H13C 0.9800 . ? C132 H13B 0.9800 . ? C133 H13D 0.9900 . ? C133 H13E 0.9900 . ? C134 C135 1.562(11) . ? C134 H13M 0.9800 . ? C134 H13N 0.9800 . ? C134 H13L 0.9800 . ? C135 H18A 1.0945 . ? C135 H13P 0.9900 . ? C135 H13O 0.9900 . ? C136 H13I 0.9800 . ? C136 H13K 0.9800 . ? C136 H13J 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1OH Zn1 O14 98.7(2) . . ? O1OH Zn1 O7 129.37(13) . . ? O14 Zn1 O7 115.0(2) . . ? O1OH Zn1 O13A 112.9(11) . . ? O14 Zn1 O13A 91.9(8) . . ? O7 Zn1 O13A 103.0(11) . . ? O1OH Zn1 O13 112.9(4) . . ? O14 Zn1 O13 101.1(3) . . ? O7 Zn1 O13 97.0(3) . . ? O13A Zn1 O13 9.4(10) . . ? O1OH Zn1 O14A 106.8(2) . . ? O14 Zn1 O14A 24.4(2) . . ? O7 Zn1 O14A 93.4(2) . . ? O13A Zn1 O14A 108.7(9) . . ? O13 Zn1 O14A 116.7(4) . . ? O1OH Zn2 O9 104.05(12) . . ? O1OH Zn2 O3 110.38(11) . . ? O9 Zn2 O3 123.76(11) . . ? O1OH Zn2 O1W 99.87(12) . . ? O9 Zn2 O1W 116.19(12) . . ? O3 Zn2 O1W 100.24(11) . . ? O2OH Zn3 O1 109.73(12) . . ? O2OH Zn3 O11 122.05(12) . . ? O1 Zn3 O11 120.52(11) . . ? O2OH Zn3 O4 105.80(11) . . ? O1 Zn3 O4 101.05(11) . . ? O11 Zn3 O4 91.68(10) . . ? O2OH Zn4 O5 129.72(13) . . ? O2OH Zn4 O16 102.1(3) . . ? O5 Zn4 O16 105.6(3) . . ? O2OH Zn4 O15 106.87(12) . . ? O5 Zn4 O15 100.67(12) . . ? O16 Zn4 O15 111.6(3) . . ? O2OH Zn4 O16A 109.5(5) . . ? O5 Zn4 O16A 104.1(7) . . ? O16 Zn4 O16A 9.7(6) . . ? O15 Zn4 O16A 102.8(6) . . ? C19 O1 Zn3 122.4(2) . . ? Zn1 O1OH Zn2 134.48(14) . . ? Zn2 O1W H1WA 123.6 . . ? Zn2 O1W H1WB 119.3 . . ? H1WA O1W H1WB 105.3 . . ? Zn4 O2OH Zn3 134.76(15) . . ? H2WB O2W H2WA 110.0 . . ? C58 O3 Zn2 117.0(2) . . ? C58 O4 Zn3 148.1(2) . . ? C32 O5 Zn4 119.6(3) 2_776 . ? C115 O7 Zn1 122.7(3) . . ? C77 O9 Zn2 114.6(2) . . ? C96 O11 Zn3 115.3(2) . . ? C130 O13 Zn1 126.0(9) . . ? C0BA O13A Zn1 122(3) . . ? C124 O14 Zn1 125.3(6) . . ? C0AA O14A Zn1 128.0(6) . . ? C121 O15 Zn4 136.1(3) . . ? C117 O16 Zn4 123.9(6) . . ? C7AA O16A Zn4 125.6(15) . . ? C133 O17 H17 109.3 . . ? C135 O18 H18B 108.8 . . ? C135 O18 H18A 45.3 . . ? H18B O18 H18A 154.0 . . ? C4BA O18A H18A 110.7 . . ? C121 N1 C122 126.4(3) . . ? C121 N1 C123 119.2(3) . . ? C122 N1 C123 114.3(3) . . ? C117 N2 C119 123.6(6) . . ? C117 N2 C118 117.4(5) . . ? C119 N2 C118 118.5(6) . . ? C7AA N2A C8AA 126.4(14) . . ? C7AA N2A C6AA 113.3(14) . . ? C8AA N2A C6AA 120.3(15) . . ? C124 N3 C126 119.9(8) . . ? C124 N3 C127 125.2(8) . . ? C126 N3 C127 114.7(7) . . ? C0AA N3A C2AA 117.5(9) . . ? C0AA N3A C4AA 124.9(9) . . ? C2AA N3A C4AA 117.6(9) . . ? C130 N4 C128 121.0(6) . . ? C130 N4 C129 123.7(7) . . ? C128 N4 C129 115.2(7) . . ? C0BA N4A C1BA 122(2) . . ? C0BA N4A C9AA 119(2) . . ? C1BA N4A C9AA 119(3) . . ? O14A C0AA N3A 121.5(10) . . ? O14A C0AA C1AA 118.3(9) . . ? N3A C0AA C1AA 120.2(9) . . ? C27 C0AB H0AA 109.5 . . ? C27 C0AB H0AC 109.5 . . ? H0AA C0AB H0AC 109.5 . . ? C27 C0AB H0AB 109.5 . . ? H0AA C0AB H0AB 109.5 . . ? H0AC C0AB H0AB 109.5 . . ? O13A C0BA N4A 111(2) . . ? O13A C0BA C5AA 129(2) . . ? N4A C0BA C5AA 119.9(18) . . ? C5 C1 C3 111.9(3) . . ? C5 C1 C4 108.6(3) . . ? C3 C1 C4 108.2(4) . . ? C5 C1 C2 110.8(3) . . ? C3 C1 C2 108.4(3) . . ? C4 C1 C2 108.9(3) . . ? C0AA C1AA H1AA 109.5 . . ? C0AA C1AA H1AB 109.5 . . ? H1AA C1AA H1AB 109.5 . . ? C0AA C1AA H1AC 109.5 . . ? H1AA C1AA H1AC 109.5 . . ? H1AB C1AA H1AC 109.5 . . ? N4A C1BA H1BC 109.5 . . ? N4A C1BA H1BB 109.5 . . ? H1BC C1BA H1BB 109.5 . . ? N4A C1BA H1BA 109.5 . . ? H1BC C1BA H1BA 109.5 . . ? H1BB C1BA H1BA 109.5 . . ? C1 C2 H2B 109.5 . . ? C1 C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C1 C2 H2A 109.5 . . ? H2B C2 H2A 109.5 . . ? H2C C2 H2A 109.5 . . ? N3A C2AA H2AB 109.5 . . ? N3A C2AA H2AC 109.5 . . ? H2AB C2AA H2AC 109.5 . . ? N3A C2AA H2AA 109.5 . . ? H2AB C2AA H2AA 109.5 . . ? H2AC C2AA H2AA 109.5 . . ? C7AA C2BA H2BB 109.5 . . ? C7AA C2BA H2BC 109.5 . . ? H2BB C2BA H2BC 109.5 . . ? C7AA C2BA H2BA 109.5 . . ? H2BB C2BA H2BA 109.5 . . ? H2BC C2BA H2BA 109.5 . . ? C1 C3 H3A 109.5 . . ? C1 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? C1 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? H3C C3 H3B 109.5 . . ? C27 C3AA H3AA 109.5 . . ? C27 C3AA H3AC 109.5 . . ? C27 C3AA H3AB 109.5 . . ? C4BA C3BA H3BB 109.5 . . ? C4BA C3BA H3BC 109.5 . . ? H3BB C3BA H3BC 109.5 . . ? C4BA C3BA H3BA 109.5 . . ? H3BB C3BA H3BA 109.5 . . ? H3BC C3BA H3BA 109.5 . . ? C1 C4 H4B 109.5 . . ? C1 C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C1 C4 H4A 109.5 . . ? H4B C4 H4A 109.5 . . ? H4C C4 H4A 109.5 . . ? N3A C4AA H4AB 109.5 . . ? N3A C4AA H4AC 109.5 . . ? H4AB C4AA H4AC 109.5 . . ? N3A C4AA H4AA 109.5 . . ? H4AB C4AA H4AA 109.5 . . ? H4AC C4AA H4AA 109.5 . . ? O18A C4BA C3BA 106.1(13) . . ? O18A C4BA H4BA 110.5 . . ? C3BA C4BA H4BA 110.5 . . ? O18A C4BA H4BB 110.5 . . ? C3BA C4BA H4BB 110.5 . . ? H4BA C4BA H4BB 108.7 . . ? C6 C5 C10 116.4(3) . . ? C6 C5 C1 123.4(3) . . ? C10 C5 C1 120.0(3) . . ? C0BA C5AA H5AA 109.5 . . ? C0BA C5AA H5AC 109.5 . . ? H5AA C5AA H5AC 109.5 . . ? C0BA C5AA H5AB 109.5 . . ? H5AA C5AA H5AB 109.5 . . ? H5AC C5AA H5AB 109.5 . . ? C7 C6 C5 121.6(3) . . ? C7 C6 H6 119.2 . . ? C5 C6 H6 119.2 . . ? N2A C6AA H6AA 109.5 . . ? N2A C6AA H6AC 109.5 . . ? H6AA C6AA H6AC 109.5 . . ? N2A C6AA H6AB 109.5 . . ? H6AA C6AA H6AB 109.5 . . ? H6AC C6AA H6AB 109.5 . . ? C6 C7 C8 121.3(3) . . ? C6 C7 H7 119.3 . . ? C8 C7 H7 119.3 . . ? O16A C7AA N2A 122.7(17) . . ? O16A C7AA C2BA 118.5(19) . . ? N2A C7AA C2BA 118.8(13) . . ? C7 C8 C9 117.6(3) . . ? C7 C8 C11 121.4(3) . . ? C9 C8 C11 120.7(3) . . ? N2A C8AA H8AB 109.5 . . ? N2A C8AA H8AA 109.5 . . ? H8AB C8AA H8AA 109.5 . . ? N2A C8AA H8AC 109.5 . . ? H8AB C8AA H8AC 109.5 . . ? H8AA C8AA H8AC 109.5 . . ? C10 C9 C8 120.6(3) . . ? C10 C9 H9 119.7 . . ? C8 C9 H9 119.7 . . ? N4A C9AA H9AA 109.5 . . ? N4A C9AA H9AC 109.5 . . ? H9AA C9AA H9AC 109.5 . . ? N4A C9AA H9AB 109.5 . . ? H9AA C9AA H9AB 109.5 . . ? H9AC C9AA H9AB 109.5 . . ? C9 C10 C5 122.1(3) . . ? C9 C10 H10 118.9 . . ? C5 C10 H10 118.9 . . ? C51 C11 C12 120.3(3) 2_666 . ? C51 C11 C8 121.5(3) 2_666 . ? C12 C11 C8 118.2(3) . . ? C20 C12 C11 119.8(3) . . ? C20 C12 C13 118.3(3) . . ? C11 C12 C13 121.8(3) . . ? C18 C13 C14 118.2(3) . . ? C18 C13 C12 119.8(3) . . ? C14 C13 C12 121.8(3) . . ? C15 C14 C13 120.6(3) . . ? C15 C14 H14 119.7 . . ? C13 C14 H14 119.7 . . ? C16 C15 C14 120.9(3) . . ? C16 C15 H15 119.5 . . ? C14 C15 H15 119.5 . . ? C15 C16 C17 118.6(3) . . ? C15 C16 C19 120.9(3) . . ? C17 C16 C19 120.3(3) . . ? C18 C17 C16 120.5(3) . . ? C18 C17 H17A 119.8 . . ? C16 C17 H17A 119.8 . . ? C17 C18 C13 120.9(3) . . ? C17 C18 H18 119.5 . . ? C13 C18 H18 119.5 . . ? O2 C19 O1 125.6(4) . . ? O2 C19 C16 120.0(3) . . ? O1 C19 C16 114.4(3) . . ? C39 C20 C12 119.7(3) 2_666 . ? C39 C20 C21 117.8(3) 2_666 . ? C12 C20 C21 122.4(3) . . ? C26 C21 C22 117.2(3) . . ? C26 C21 C20 122.3(3) . . ? C22 C21 C20 119.9(3) . . ? C23 C22 C21 121.0(3) . . ? C23 C22 H22 119.5 . . ? C21 C22 H22 119.5 . . ? C22 C23 C24 122.1(3) . . ? C22 C23 H23 118.9 . . ? C24 C23 H23 118.9 . . ? C23 C24 C25 116.7(3) . . ? C23 C24 C27 120.8(3) . . ? C25 C24 C27 122.4(3) . . ? C26 C25 C24 121.2(3) . . ? C26 C25 H25 119.4 . . ? C24 C25 H25 119.4 . . ? C21 C26 C25 121.5(3) . . ? C21 C26 H26 119.3 . . ? C25 C26 H26 119.3 . . ? C30A C27 C28 140.0(6) . . ? C30A C27 C30 49.0(6) . . ? C28 C27 C30 111.2(4) . . ? C30A C27 C0AB 114.3(8) . . ? C28 C27 C0AB 47.0(6) . . ? C30 C27 C0AB 131.0(6) . . ? C30A C27 C24 110.0(6) . . ? C28 C27 C24 109.9(4) . . ? C30 C27 C24 113.3(3) . . ? C0AB C27 C24 115.6(5) . . ? C30A C27 C3AA 60.3(6) . . ? C28 C27 C3AA 109.2(4) . . ? C30 C27 C3AA 106.3(4) . . ? C0AB C27 C3AA 62.9(6) . . ? C24 C27 C3AA 106.8(3) . . ? C30A C27 C28A 106.8(8) . . ? C28 C27 C28A 58.4(5) . . ? C30 C27 C28A 59.0(6) . . ? C0AB C27 C28A 101.8(7) . . ? C24 C27 C28A 107.4(5) . . ? C3AA C27 C28A 145.8(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28C 109.5 . . ? C27 C28 H28B 109.5 . . ? C27 C28A H28E 109.5 . . ? C27 C28A H28F 109.5 . . ? H28E C28A H28F 109.5 . . ? C27 C28A H28D 109.5 . . ? H28E C28A H28D 109.5 . . ? H28F C28A H28D 109.5 . . ? C27 C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30A H30E 109.5 . . ? C27 C30A H30F 109.5 . . ? H30E C30A H30F 109.5 . . ? C27 C30A H30D 109.5 . . ? H30E C30A H30D 109.5 . . ? H30F C30A H30D 109.5 . . ? O6 C32 O5 124.6(4) . 2_776 ? O6 C32 C33 119.3(4) . . ? O5 C32 C33 116.1(4) 2_776 . ? C38 C33 C34 119.5(3) . . ? C38 C33 C32 119.3(4) . . ? C34 C33 C32 121.2(4) . . ? C35 C34 C33 120.3(3) . . ? C35 C34 H34 119.8 . . ? C33 C34 H34 119.8 . . ? C34 C35 C36 120.8(3) . . ? C34 C35 H35 119.6 . . ? C36 C35 H35 119.6 . . ? C35 C36 C37 118.1(3) . . ? C35 C36 C39 120.6(3) . . ? C37 C36 C39 121.3(3) . . ? C38 C37 C36 121.2(3) . . ? C38 C37 H37 119.4 . . ? C36 C37 H37 119.4 . . ? C37 C38 C33 120.0(3) . . ? C37 C38 H38 120.0 . . ? C33 C38 H38 120.0 . . ? C40 C39 C20 120.2(3) . 2_666 ? C40 C39 C36 119.7(3) . . ? C20 C39 C36 120.1(3) 2_666 . ? C51 C40 C39 120.3(3) . . ? C51 C40 C41 122.3(3) . . ? C39 C40 C41 117.4(3) . . ? C46 C41 C42 117.8(3) . . ? C46 C41 C40 120.0(3) . . ? C42 C41 C40 121.5(3) . . ? C43 C42 C41 120.7(3) . . ? C43 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C42 C43 C44 121.8(3) . . ? C42 C43 H43 119.1 . . ? C44 C43 H43 119.1 . . ? C45 C44 C43 116.7(3) . . ? C45 C44 C47 122.7(3) . . ? C43 C44 C47 120.6(3) . . ? C46 C45 C44 121.5(3) . . ? C46 C45 H45 119.2 . . ? C44 C45 H45 119.2 . . ? C41 C46 C45 121.2(3) . . ? C41 C46 H46 119.4 . . ? C45 C46 H46 119.4 . . ? C44 C47 C50 112.2(3) . . ? C44 C47 C49 110.5(3) . . ? C50 C47 C49 107.9(3) . . ? C44 C47 C48 108.3(3) . . ? C50 C47 C48 108.6(3) . . ? C49 C47 C48 109.4(3) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? H48C C48 H48B 109.5 . . ? C47 C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C49 H49A 109.5 . . ? H49B C49 H49A 109.5 . . ? H49C C49 H49A 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? H50C C50 H50B 109.5 . . ? C11 C51 C40 119.7(3) 2_666 . ? C11 C51 C52 121.1(3) 2_666 . ? C40 C51 C52 119.1(3) . . ? C57 C52 C53 118.1(3) . . ? C57 C52 C51 120.4(3) . . ? C53 C52 C51 121.6(3) . . ? C54 C53 C52 120.6(3) . . ? C54 C53 H53 119.7 . . ? C52 C53 H53 119.7 . . ? C55 C54 C53 120.4(3) . . ? C55 C54 H54 119.8 . . ? C53 C54 H54 119.8 . . ? C54 C55 C56 119.2(3) . . ? C54 C55 C58 120.6(3) . . ? C56 C55 C58 120.2(3) . . ? C57 C56 C55 120.3(3) . . ? C57 C56 H56 119.8 . . ? C55 C56 H56 119.8 . . ? C56 C57 C52 121.4(3) . . ? C56 C57 H57 119.3 . . ? C52 C57 H57 119.3 . . ? O4 C58 O3 122.4(3) . . ? O4 C58 C55 121.0(3) . . ? O3 C58 C55 116.6(3) . . ? C60 C59 H59C 109.5 . . ? C60 C59 H59B 109.5 . . ? H59C C59 H59B 109.5 . . ? C60 C59 H59A 109.5 . . ? H59C C59 H59A 109.5 . . ? H59B C59 H59A 109.5 . . ? C62 C60 C61 108.3(3) . . ? C62 C60 C63 112.4(3) . . ? C61 C60 C63 108.4(3) . . ? C62 C60 C59 108.5(3) . . ? C61 C60 C59 109.4(3) . . ? C63 C60 C59 109.9(3) . . ? C60 C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C60 C61 H61A 109.5 . . ? H61B C61 H61A 109.5 . . ? H61C C61 H61A 109.5 . . ? C60 C62 H62A 109.5 . . ? C60 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? C60 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? H62C C62 H62B 109.5 . . ? C68 C63 C64 117.1(3) . . ? C68 C63 C60 123.1(3) . . ? C64 C63 C60 119.8(3) . . ? C65 C64 C63 121.1(3) . . ? C65 C64 H64 119.5 . . ? C63 C64 H64 119.5 . . ? C64 C65 C66 121.5(3) . . ? C64 C65 H65 119.3 . . ? C66 C65 H65 119.3 . . ? C65 C66 C67 117.3(3) . . ? C65 C66 C69 122.1(3) . . ? C67 C66 C69 120.4(3) . . ? C68 C67 C66 120.9(3) . . ? C68 C67 H67 119.6 . . ? C66 C67 H67 119.6 . . ? C63 C68 C67 122.1(3) . . ? C63 C68 H68 119.0 . . ? C67 C68 H68 119.0 . . ? C70 C69 C108 120.1(3) . 1_665 ? C70 C69 C66 121.8(3) . . ? C108 C69 C66 118.1(3) 1_665 . ? C69 C70 C78 119.7(3) . . ? C69 C70 C71 119.6(3) . . ? C78 C70 C71 120.8(3) . . ? C76 C71 C72 118.1(3) . . ? C76 C71 C70 121.7(3) . . ? C72 C71 C70 120.2(3) . . ? C73 C72 C71 120.7(3) . . ? C73 C72 H72 119.7 . . ? C71 C72 H72 119.7 . . ? C74 C73 C72 121.1(3) . . ? C74 C73 H73 119.5 . . ? C72 C73 H73 119.5 . . ? C73 C74 C75 118.6(3) . . ? C73 C74 C77 119.7(3) . . ? C75 C74 C77 121.5(3) . . ? C76 C75 C74 120.3(3) . . ? C76 C75 H75 119.9 . . ? C74 C75 H75 119.9 . . ? C71 C76 C75 121.2(3) . . ? C71 C76 H76 119.4 . . ? C75 C76 H76 119.4 . . ? O10 C77 O9 124.1(3) . . ? O10 C77 C74 120.3(4) . . ? O9 C77 C74 115.5(3) . . ? C89 C78 C70 119.8(3) 2_777 . ? C89 C78 C79 121.1(3) 2_777 . ? C70 C78 C79 119.0(3) . . ? C84 C79 C80 117.7(3) . . ? C84 C79 C78 121.9(3) . . ? C80 C79 C78 120.2(3) . . ? C81 C80 C79 120.8(3) . . ? C81 C80 H80 119.6 . . ? C79 C80 H80 119.6 . . ? C80 C81 C82 121.8(3) . . ? C80 C81 H81 119.1 . . ? C82 C81 H81 119.1 . . ? C83 C82 C81 116.8(3) . . ? C83 C82 C85 123.6(3) . . ? C81 C82 C85 119.5(3) . . ? C82 C83 C84 121.5(3) . . ? C82 C83 H83 119.2 . . ? C84 C83 H83 119.2 . . ? C79 C84 C83 121.2(3) . . ? C79 C84 H84 119.4 . . ? C83 C84 H84 119.4 . . ? C87 C85 C86 108.1(3) . . ? C87 C85 C82 111.9(3) . . ? C86 C85 C82 108.9(3) . . ? C87 C85 C88 108.7(3) . . ? C86 C85 C88 109.3(3) . . ? C82 C85 C88 109.9(3) . . ? C85 C86 H86B 109.5 . . ? C85 C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C85 C86 H86A 109.5 . . ? H86B C86 H86A 109.5 . . ? H86C C86 H86A 109.5 . . ? C85 C87 H87A 109.5 . . ? C85 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? C85 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? H87C C87 H87B 109.5 . . ? C85 C88 H88A 109.5 . . ? C85 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? C85 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? H88C C88 H88B 109.5 . . ? C107 C89 C78 120.2(3) 2_667 2_777 ? C107 C89 C90 119.1(3) 2_667 . ? C78 C89 C90 120.7(3) 2_777 . ? C95 C90 C91 118.9(3) . . ? C95 C90 C89 121.0(3) . . ? C91 C90 C89 120.0(3) . . ? C92 C91 C90 120.2(3) . . ? C92 C91 H91 119.9 . . ? C90 C91 H91 119.9 . . ? C91 C92 C93 120.8(3) . . ? C91 C92 H92 119.6 . . ? C93 C92 H92 119.6 . . ? C92 C93 C94 118.9(3) . . ? C92 C93 C96 119.1(3) . . ? C94 C93 C96 121.9(3) . . ? C95 C94 C93 120.3(3) . . ? C95 C94 H94 119.9 . . ? C93 C94 H94 119.9 . . ? C90 C95 C94 120.8(3) . . ? C90 C95 H95 119.6 . . ? C94 C95 H95 119.6 . . ? O12 C96 O11 123.3(3) . . ? O12 C96 C93 119.3(3) . . ? O11 C96 C93 117.4(3) . . ? C100 C97 H97A 109.5 . . ? C100 C97 H97C 109.5 . . ? C100 C97 H97B 109.5 . . ? C100 C97A H97D 109.5 . . ? C100 C97A H97E 109.5 . . ? H97D C97A H97E 109.5 . . ? C100 C97A H97F 109.5 . . ? H97D C97A H97F 109.5 . . ? H97E C97A H97F 109.5 . . ? C100 C98 H98B 109.5 . . ? C100 C98 H98C 109.5 . . ? C100 C98 H98A 109.5 . . ? C100 C98A H98E 109.5 . . ? C100 C98A H98D 109.5 . . ? H98E C98A H98D 109.5 . . ? C100 C98A H98F 109.5 . . ? H98E C98A H98F 109.5 . . ? H98D C98A H98F 109.5 . . ? C100 C99 H99A 109.5 . . ? C100 C99 H99C 109.5 . . ? C100 C99 H99B 109.5 . . ? C100 C99A H99F 109.5 . . ? C100 C99A H99E 109.5 . . ? H99F C99A H99E 109.5 . . ? C100 C99A H99D 109.5 . . ? H99F C99A H99D 109.5 . . ? H99E C99A H99D 109.5 . . ? C97A C100 C98 130.1(6) . . ? C97A C100 C101 115.7(6) . . ? C98 C100 C101 114.3(4) . . ? C97A C100 C97 50.2(6) . . ? C98 C100 C97 110.5(4) . . ? C101 C100 C97 111.1(4) . . ? C97A C100 C99A 112.1(8) . . ? C98 C100 C99A 48.6(6) . . ? C101 C100 C99A 108.8(6) . . ? C97 C100 C99A 140.0(6) . . ? C97A C100 C99 56.5(6) . . ? C98 C100 C99 107.7(4) . . ? C101 C100 C99 106.8(3) . . ? C97 C100 C99 106.1(4) . . ? C99A C100 C99 63.2(6) . . ? C97A C100 C98A 107.7(8) . . ? C98 C100 C98A 57.5(6) . . ? C101 C100 C98A 106.4(6) . . ? C97 C100 C98A 61.0(6) . . ? C99A C100 C98A 105.6(8) . . ? C99 C100 C98A 146.8(6) . . ? C102 C101 C106 116.9(3) . . ? C102 C101 C100 121.8(3) . . ? C106 C101 C100 121.2(3) . . ? C101 C102 C103 121.5(3) . . ? C101 C102 H10A 119.3 . . ? C103 C102 H10A 119.3 . . ? C104 C103 C102 120.7(3) . . ? C104 C103 H10B 119.6 . . ? C102 C103 H10B 119.6 . . ? C103 C104 C105 118.4(3) . . ? C103 C104 C107 119.6(3) . . ? C105 C104 C107 121.5(3) . . ? C106 C105 C104 120.4(3) . . ? C106 C105 H10C 119.8 . . ? C104 C105 H10C 119.8 . . ? C105 C106 C101 121.8(3) . . ? C105 C106 H10D 119.1 . . ? C101 C106 H10D 119.1 . . ? C89 C107 C108 120.4(3) 2_667 . ? C89 C107 C104 121.7(3) 2_667 . ? C108 C107 C104 117.8(3) . . ? C107 C108 C69 119.7(3) . 1_445 ? C107 C108 C109 119.9(3) . . ? C69 C108 C109 120.4(3) 1_445 . ? C110 C109 C114 117.8(3) . . ? C110 C109 C108 120.3(3) . . ? C114 C109 C108 121.9(3) . . ? C111 C110 C109 120.9(3) . . ? C111 C110 H11 119.6 . . ? C109 C110 H11 119.6 . . ? C110 C111 C112 120.9(4) . . ? C110 C111 H11A 119.6 . . ? C112 C111 H11A 119.6 . . ? C113 C112 C111 118.9(3) . . ? C113 C112 C115 121.0(4) . . ? C111 C112 C115 120.2(4) . . ? C112 C113 C114 120.1(3) . . ? C112 C113 H11B 119.9 . . ? C114 C113 H11B 119.9 . . ? C113 C114 C109 121.5(3) . . ? C113 C114 H11C 119.2 . . ? C109 C114 H11C 119.2 . . ? O8 C115 O7 125.8(4) . . ? O8 C115 C112 119.2(4) . . ? O7 C115 C112 114.9(4) . . ? O16 C117 N2 119.7(7) . . ? O16 C117 C136 122.3(8) . . ? N2 C117 C136 118.0(7) . . ? C121 C120 H12C 109.5 . . ? C121 C120 H12B 109.5 . . ? H12C C120 H12B 109.5 . . ? C121 C120 H12A 109.5 . . ? H12C C120 H12A 109.5 . . ? H12B C120 H12A 109.5 . . ? O15 C121 N1 120.0(4) . . ? O15 C121 C120 120.4(4) . . ? N1 C121 C120 119.6(4) . . ? N1 C122 H12E 109.5 . . ? N1 C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? N1 C122 H12D 109.5 . . ? H12E C122 H12D 109.5 . . ? H12F C122 H12D 109.5 . . ? N1 C123 H12G 109.5 . . ? N1 C123 H12H 109.5 . . ? H12G C123 H12H 109.5 . . ? N1 C123 H12I 109.5 . . ? H12G C123 H12I 109.5 . . ? H12H C123 H12I 109.5 . . ? O14 C124 N3 119.1(8) . . ? O14 C124 C125 120.1(8) . . ? N3 C124 C125 120.7(7) . . ? N4 C128 H12S 109.5 . . ? N4 C128 H12U 109.5 . . ? H12S C128 H12U 109.5 . . ? N4 C128 H12T 109.5 . . ? H12S C128 H12T 109.5 . . ? H12U C128 H12T 109.5 . . ? O13 C130 N4 117.3(7) . . ? O13 C130 C131 121.8(8) . . ? N4 C130 C131 120.8(7) . . ? C133 C132 H13A 109.5 . . ? C133 C132 H13C 109.5 . . ? H13A C132 H13C 109.5 . . ? C133 C132 H13B 109.5 . . ? H13A C132 H13B 109.5 . . ? H13C C132 H13B 109.5 . . ? O17 C133 C132 111.9(4) . . ? O17 C133 H13D 109.2 . . ? C132 C133 H13D 109.2 . . ? O17 C133 H13E 109.2 . . ? C132 C133 H13E 109.2 . . ? H13D C133 H13E 107.9 . . ? O18 C135 C134 108.3(8) . . ? O18 C135 H18A 65.0 . . ? C134 C135 H18A 100.5 . . ? O18 C135 H13P 110.0 . . ? C134 C135 H13P 110.0 . . ? H18A C135 H13P 52.1 . . ? O18 C135 H13O 110.0 . . ? C134 C135 H13O 110.0 . . ? H18A C135 H13O 148.6 . . ? H13P C135 H13O 108.4 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O2OH Zn3 O1 C19 67.1(3) . . . . ? O11 Zn3 O1 C19 -82.9(3) . . . . ? O4 Zn3 O1 C19 178.5(3) . . . . ? O14 Zn1 O1OH Zn2 163.0(2) . . . . ? O7 Zn1 O1OH Zn2 -64.2(3) . . . . ? O13A Zn1 O1OH Zn2 67.3(9) . . . . ? O13 Zn1 O1OH Zn2 57.1(4) . . . . ? O14A Zn1 O1OH Zn2 -173.3(3) . . . . ? O9 Zn2 O1OH Zn1 132.7(2) . . . . ? O3 Zn2 O1OH Zn1 -92.6(2) . . . . ? O1W Zn2 O1OH Zn1 12.3(2) . . . . ? O5 Zn4 O2OH Zn3 -163.66(18) . . . . ? O16 Zn4 O2OH Zn3 73.9(4) . . . . ? O15 Zn4 O2OH Zn3 -43.4(2) . . . . ? O16A Zn4 O2OH Zn3 67.3(8) . . . . ? O1 Zn3 O2OH Zn4 138.7(2) . . . . ? O11 Zn3 O2OH Zn4 -71.8(2) . . . . ? O4 Zn3 O2OH Zn4 30.5(2) . . . . ? O1OH Zn2 O3 C58 -47.0(3) . . . . ? O9 Zn2 O3 C58 77.1(3) . . . . ? O1W Zn2 O3 C58 -151.6(2) . . . . ? O2OH Zn3 O4 C58 105.4(4) . . . . ? O1 Zn3 O4 C58 -9.0(5) . . . . ? O11 Zn3 O4 C58 -130.5(4) . . . . ? O2OH Zn4 O5 C32 -20.2(4) . . . 2_776 ? O16 Zn4 O5 C32 100.9(4) . . . 2_776 ? O15 Zn4 O5 C32 -142.9(3) . . . 2_776 ? O16A Zn4 O5 C32 110.8(6) . . . 2_776 ? O1OH Zn1 O7 C115 55.3(4) . . . . ? O14 Zn1 O7 C115 -177.9(4) . . . . ? O13A Zn1 O7 C115 -79.6(10) . . . . ? O13 Zn1 O7 C115 -72.2(5) . . . . ? O14A Zn1 O7 C115 170.3(4) . . . . ? O1OH Zn2 O9 C77 178.5(2) . . . . ? O3 Zn2 O9 C77 51.7(3) . . . . ? O1W Zn2 O9 C77 -72.9(3) . . . . ? O2OH Zn3 O11 C96 -50.4(3) . . . . ? O1 Zn3 O11 C96 95.9(3) . . . . ? O4 Zn3 O11 C96 -160.3(3) . . . . ? O1OH Zn1 O13 C130 6.8(9) . . . . ? O14 Zn1 O13 C130 -97.7(9) . . . . ? O7 Zn1 O13 C130 145.1(8) . . . . ? O13A Zn1 O13 C130 -85(9) . . . . ? O14A Zn1 O13 C130 -117.6(8) . . . . ? O1OH Zn1 O13A C0BA -64(3) . . . . ? O14 Zn1 O13A C0BA -164(3) . . . . ? O7 Zn1 O13A C0BA 80(3) . . . . ? O13 Zn1 O13A C0BA 28(6) . . . . ? O14A Zn1 O13A C0BA 178(3) . . . . ? O1OH Zn1 O14 C124 79.0(7) . . . . ? O7 Zn1 O14 C124 -62.2(7) . . . . ? O13A Zn1 O14 C124 -167.5(13) . . . . ? O13 Zn1 O14 C124 -165.5(7) . . . . ? O14A Zn1 O14 C124 -32.8(7) . . . . ? O1OH Zn1 O14A C0AA -56.1(9) . . . . ? O14 Zn1 O14A C0AA 17.4(8) . . . . ? O7 Zn1 O14A C0AA 170.9(9) . . . . ? O13A Zn1 O14A C0AA 66.0(15) . . . . ? O13 Zn1 O14A C0AA 71.3(10) . . . . ? O2OH Zn4 O15 C121 80.4(4) . . . . ? O5 Zn4 O15 C121 -142.1(4) . . . . ? O16 Zn4 O15 C121 -30.5(5) . . . . ? O16A Zn4 O15 C121 -34.9(8) . . . . ? O2OH Zn4 O16 C117 54.1(9) . . . . ? O5 Zn4 O16 C117 -83.6(9) . . . . ? O15 Zn4 O16 C117 167.9(8) . . . . ? O16A Zn4 O16 C117 -166(7) . . . . ? O2OH Zn4 O16A C7AA 19(2) . . . . ? O5 Zn4 O16A C7AA -123(2) . . . . ? O16 Zn4 O16A C7AA -22(4) . . . . ? O15 Zn4 O16A C7AA 133(2) . . . . ? Zn1 O14A C0AA N3A 139.4(10) . . . . ? Zn1 O14A C0AA C1AA -40.7(13) . . . . ? C2AA N3A C0AA O14A 3.2(18) . . . . ? C4AA N3A C0AA O14A -176.0(11) . . . . ? C2AA N3A C0AA C1AA -176.7(10) . . . . ? C4AA N3A C0AA C1AA 4(2) . . . . ? Zn1 O13A C0BA N4A 110(3) . . . . ? Zn1 O13A C0BA C5AA -74(4) . . . . ? C1BA N4A C0BA O13A -175(3) . . . . ? C9AA N4A C0BA O13A 3(4) . . . . ? C1BA N4A C0BA C5AA 9(3) . . . . ? C9AA N4A C0BA C5AA -174(3) . . . . ? C3 C1 C5 C6 -0.7(5) . . . . ? C4 C1 C5 C6 -120.0(4) . . . . ? C2 C1 C5 C6 120.5(4) . . . . ? C3 C1 C5 C10 175.6(4) . . . . ? C4 C1 C5 C10 56.3(5) . . . . ? C2 C1 C5 C10 -63.3(5) . . . . ? C10 C5 C6 C7 -5.1(5) . . . . ? C1 C5 C6 C7 171.3(3) . . . . ? C5 C6 C7 C8 0.9(5) . . . . ? Zn4 O16A C7AA N2A 70(3) . . . . ? Zn4 O16A C7AA C2BA -111(2) . . . . ? C8AA N2A C7AA O16A -175.0(19) . . . . ? C6AA N2A C7AA O16A 5(2) . . . . ? C8AA N2A C7AA C2BA 6(2) . . . . ? C6AA N2A C7AA C2BA -174.1(16) . . . . ? C6 C7 C8 C9 3.9(5) . . . . ? C6 C7 C8 C11 -169.7(3) . . . . ? C7 C8 C9 C10 -4.4(5) . . . . ? C11 C8 C9 C10 169.3(3) . . . . ? C8 C9 C10 C5 0.1(6) . . . . ? C6 C5 C10 C9 4.6(5) . . . . ? C1 C5 C10 C9 -171.9(3) . . . . ? C7 C8 C11 C51 -122.5(4) . . . 2_666 ? C9 C8 C11 C51 64.1(4) . . . 2_666 ? C7 C8 C11 C12 60.1(4) . . . . ? C9 C8 C11 C12 -113.3(4) . . . . ? C51 C11 C12 C20 -0.6(5) 2_666 . . . ? C8 C11 C12 C20 176.8(3) . . . . ? C51 C11 C12 C13 -176.3(3) 2_666 . . . ? C8 C11 C12 C13 1.1(5) . . . . ? C20 C12 C13 C18 -113.9(4) . . . . ? C11 C12 C13 C18 61.8(4) . . . . ? C20 C12 C13 C14 61.0(4) . . . . ? C11 C12 C13 C14 -123.2(4) . . . . ? C18 C13 C14 C15 2.5(5) . . . . ? C12 C13 C14 C15 -172.6(3) . . . . ? C13 C14 C15 C16 2.6(5) . . . . ? C14 C15 C16 C17 -4.5(5) . . . . ? C14 C15 C16 C19 170.7(3) . . . . ? C15 C16 C17 C18 1.3(5) . . . . ? C19 C16 C17 C18 -174.0(3) . . . . ? C16 C17 C18 C13 3.9(5) . . . . ? C14 C13 C18 C17 -5.7(5) . . . . ? C12 C13 C18 C17 169.5(3) . . . . ? Zn3 O1 C19 O2 -0.1(6) . . . . ? Zn3 O1 C19 C16 177.2(2) . . . . ? C15 C16 C19 O2 31.8(6) . . . . ? C17 C16 C19 O2 -153.1(4) . . . . ? C15 C16 C19 O1 -145.7(4) . . . . ? C17 C16 C19 O1 29.5(5) . . . . ? C11 C12 C20 C39 -0.5(5) . . . 2_666 ? C13 C12 C20 C39 175.3(3) . . . 2_666 ? C11 C12 C20 C21 -178.8(3) . . . . ? C13 C12 C20 C21 -3.0(5) . . . . ? C39 C20 C21 C26 -108.9(4) 2_666 . . . ? C12 C20 C21 C26 69.5(4) . . . . ? C39 C20 C21 C22 62.7(4) 2_666 . . . ? C12 C20 C21 C22 -118.9(4) . . . . ? C26 C21 C22 C23 3.7(5) . . . . ? C20 C21 C22 C23 -168.3(3) . . . . ? C21 C22 C23 C24 0.7(5) . . . . ? C22 C23 C24 C25 -4.1(5) . . . . ? C22 C23 C24 C27 173.4(3) . . . . ? C23 C24 C25 C26 3.2(5) . . . . ? C27 C24 C25 C26 -174.2(3) . . . . ? C22 C21 C26 C25 -4.6(5) . . . . ? C20 C21 C26 C25 167.2(3) . . . . ? C24 C25 C26 C21 1.2(6) . . . . ? C23 C24 C27 C30A -120.5(7) . . . . ? C25 C24 C27 C30A 56.8(7) . . . . ? C23 C24 C27 C28 61.6(5) . . . . ? C25 C24 C27 C28 -121.1(5) . . . . ? C23 C24 C27 C30 -173.4(4) . . . . ? C25 C24 C27 C30 3.9(6) . . . . ? C23 C24 C27 C0AB 10.7(8) . . . . ? C25 C24 C27 C0AB -171.9(7) . . . . ? C23 C24 C27 C3AA -56.7(5) . . . . ? C25 C24 C27 C3AA 120.6(4) . . . . ? C23 C24 C27 C28A 123.6(6) . . . . ? C25 C24 C27 C28A -59.1(7) . . . . ? O6 C32 C33 C38 -6.8(6) . . . . ? O5 C32 C33 C38 174.3(3) 2_776 . . . ? O6 C32 C33 C34 173.5(4) . . . . ? O5 C32 C33 C34 -5.4(5) 2_776 . . . ? C38 C33 C34 C35 -1.4(5) . . . . ? C32 C33 C34 C35 178.2(3) . . . . ? C33 C34 C35 C36 -0.8(5) . . . . ? C34 C35 C36 C37 2.3(5) . . . . ? C34 C35 C36 C39 -176.0(3) . . . . ? C35 C36 C37 C38 -1.7(5) . . . . ? C39 C36 C37 C38 176.6(3) . . . . ? C36 C37 C38 C33 -0.4(5) . . . . ? C34 C33 C38 C37 2.0(5) . . . . ? C32 C33 C38 C37 -177.7(3) . . . . ? C35 C36 C39 C40 114.6(4) . . . . ? C37 C36 C39 C40 -63.6(4) . . . . ? C35 C36 C39 C20 -63.3(4) . . . 2_666 ? C37 C36 C39 C20 118.4(4) . . . 2_666 ? C20 C39 C40 C51 1.6(5) 2_666 . . . ? C36 C39 C40 C51 -176.4(3) . . . . ? C20 C39 C40 C41 -175.9(3) 2_666 . . . ? C36 C39 C40 C41 6.1(4) . . . . ? C51 C40 C41 C46 -75.8(4) . . . . ? C39 C40 C41 C46 101.7(4) . . . . ? C51 C40 C41 C42 113.6(4) . . . . ? C39 C40 C41 C42 -68.9(4) . . . . ? C46 C41 C42 C43 -3.1(5) . . . . ? C40 C41 C42 C43 167.7(3) . . . . ? C41 C42 C43 C44 -1.7(5) . . . . ? C42 C43 C44 C45 4.7(5) . . . . ? C42 C43 C44 C47 -172.2(3) . . . . ? C43 C44 C45 C46 -3.2(5) . . . . ? C47 C44 C45 C46 173.7(3) . . . . ? C42 C41 C46 C45 4.7(5) . . . . ? C40 C41 C46 C45 -166.2(3) . . . . ? C44 C45 C46 C41 -1.6(5) . . . . ? C45 C44 C47 C50 14.2(5) . . . . ? C43 C44 C47 C50 -169.0(3) . . . . ? C45 C44 C47 C49 134.6(3) . . . . ? C43 C44 C47 C49 -48.6(4) . . . . ? C45 C44 C47 C48 -105.6(4) . . . . ? C43 C44 C47 C48 71.2(4) . . . . ? C39 C40 C51 C11 -0.5(5) . . . 2_666 ? C41 C40 C51 C11 176.9(3) . . . 2_666 ? C39 C40 C51 C52 177.1(3) . . . . ? C41 C40 C51 C52 -5.5(5) . . . . ? C11 C51 C52 C57 117.5(4) 2_666 . . . ? C40 C51 C52 C57 -60.0(4) . . . . ? C11 C51 C52 C53 -63.2(4) 2_666 . . . ? C40 C51 C52 C53 119.3(4) . . . . ? C57 C52 C53 C54 -1.4(5) . . . . ? C51 C52 C53 C54 179.3(3) . . . . ? C52 C53 C54 C55 0.3(5) . . . . ? C53 C54 C55 C56 0.9(5) . . . . ? C53 C54 C55 C58 -176.6(3) . . . . ? C54 C55 C56 C57 -0.9(5) . . . . ? C58 C55 C56 C57 176.5(3) . . . . ? C55 C56 C57 C52 -0.2(5) . . . . ? C53 C52 C57 C56 1.4(5) . . . . ? C51 C52 C57 C56 -179.3(3) . . . . ? Zn3 O4 C58 O3 136.5(4) . . . . ? Zn3 O4 C58 C55 -44.6(6) . . . . ? Zn2 O3 C58 O4 -14.0(4) . . . . ? Zn2 O3 C58 C55 166.9(2) . . . . ? C54 C55 C58 O4 -179.0(3) . . . . ? C56 C55 C58 O4 3.6(5) . . . . ? C54 C55 C58 O3 0.0(5) . . . . ? C56 C55 C58 O3 -177.4(3) . . . . ? C62 C60 C63 C68 -5.6(5) . . . . ? C61 C60 C63 C68 114.0(4) . . . . ? C59 C60 C63 C68 -126.5(4) . . . . ? C62 C60 C63 C64 176.1(3) . . . . ? C61 C60 C63 C64 -64.3(4) . . . . ? C59 C60 C63 C64 55.2(5) . . . . ? C68 C63 C64 C65 -2.5(5) . . . . ? C60 C63 C64 C65 175.8(3) . . . . ? C63 C64 C65 C66 -0.8(5) . . . . ? C64 C65 C66 C67 3.5(5) . . . . ? C64 C65 C66 C69 -171.9(3) . . . . ? C65 C66 C67 C68 -2.8(5) . . . . ? C69 C66 C67 C68 172.6(3) . . . . ? C64 C63 C68 C67 3.2(5) . . . . ? C60 C63 C68 C67 -175.1(3) . . . . ? C66 C67 C68 C63 -0.6(6) . . . . ? C65 C66 C69 C70 -64.7(5) . . . . ? C67 C66 C69 C70 120.2(4) . . . . ? C65 C66 C69 C108 113.8(4) . . . 1_665 ? C67 C66 C69 C108 -61.4(4) . . . 1_665 ? C108 C69 C70 C78 -0.9(5) 1_665 . . . ? C66 C69 C70 C78 177.5(3) . . . . ? C108 C69 C70 C71 178.9(3) 1_665 . . . ? C66 C69 C70 C71 -2.7(5) . . . . ? C69 C70 C71 C76 119.1(4) . . . . ? C78 C70 C71 C76 -61.1(4) . . . . ? C69 C70 C71 C72 -60.2(4) . . . . ? C78 C70 C71 C72 119.6(4) . . . . ? C76 C71 C72 C73 -0.6(5) . . . . ? C70 C71 C72 C73 178.7(3) . . . . ? C71 C72 C73 C74 -1.1(5) . . . . ? C72 C73 C74 C75 1.0(5) . . . . ? C72 C73 C74 C77 -174.7(3) . . . . ? C73 C74 C75 C76 0.8(5) . . . . ? C77 C74 C75 C76 176.4(3) . . . . ? C72 C71 C76 C75 2.4(5) . . . . ? C70 C71 C76 C75 -176.9(3) . . . . ? C74 C75 C76 C71 -2.5(5) . . . . ? Zn2 O9 C77 O10 7.5(5) . . . . ? Zn2 O9 C77 C74 -170.1(2) . . . . ? C73 C74 C77 O10 -6.3(5) . . . . ? C75 C74 C77 O10 178.1(3) . . . . ? C73 C74 C77 O9 171.4(3) . . . . ? C75 C74 C77 O9 -4.3(5) . . . . ? C69 C70 C78 C89 2.1(5) . . . 2_777 ? C71 C70 C78 C89 -177.7(3) . . . 2_777 ? C69 C70 C78 C79 -176.9(3) . . . . ? C71 C70 C78 C79 3.3(5) . . . . ? C89 C78 C79 C84 116.0(4) 2_777 . . . ? C70 C78 C79 C84 -65.1(4) . . . . ? C89 C78 C79 C80 -68.6(4) 2_777 . . . ? C70 C78 C79 C80 110.3(4) . . . . ? C84 C79 C80 C81 3.4(5) . . . . ? C78 C79 C80 C81 -172.3(3) . . . . ? C79 C80 C81 C82 -0.6(6) . . . . ? C80 C81 C82 C83 -2.6(6) . . . . ? C80 C81 C82 C85 175.4(3) . . . . ? C81 C82 C83 C84 3.1(5) . . . . ? C85 C82 C83 C84 -174.8(3) . . . . ? C80 C79 C84 C83 -2.9(5) . . . . ? C78 C79 C84 C83 172.6(3) . . . . ? C82 C83 C84 C79 -0.4(5) . . . . ? C83 C82 C85 C87 3.7(5) . . . . ? C81 C82 C85 C87 -174.2(4) . . . . ? C83 C82 C85 C86 123.1(4) . . . . ? C81 C82 C85 C86 -54.8(5) . . . . ? C83 C82 C85 C88 -117.2(4) . . . . ? C81 C82 C85 C88 64.9(5) . . . . ? C107 C89 C90 C95 69.1(4) 2_667 . . . ? C78 C89 C90 C95 -111.3(4) 2_777 . . . ? C107 C89 C90 C91 -108.6(4) 2_667 . . . ? C78 C89 C90 C91 71.0(4) 2_777 . . . ? C95 C90 C91 C92 0.6(5) . . . . ? C89 C90 C91 C92 178.4(3) . . . . ? C90 C91 C92 C93 0.2(5) . . . . ? C91 C92 C93 C94 0.1(5) . . . . ? C91 C92 C93 C96 176.6(3) . . . . ? C92 C93 C94 C95 -1.3(5) . . . . ? C96 C93 C94 C95 -177.8(3) . . . . ? C91 C90 C95 C94 -1.9(5) . . . . ? C89 C90 C95 C94 -179.6(3) . . . . ? C93 C94 C95 C90 2.2(5) . . . . ? Zn3 O11 C96 O12 -12.6(5) . . . . ? Zn3 O11 C96 C93 167.5(2) . . . . ? C92 C93 C96 O12 -0.8(6) . . . . ? C94 C93 C96 O12 175.6(4) . . . . ? C92 C93 C96 O11 179.1(3) . . . . ? C94 C93 C96 O11 -4.5(5) . . . . ? C97A C100 C101 C102 -167.8(7) . . . . ? C98 C100 C101 C102 11.5(6) . . . . ? C97 C100 C101 C102 137.3(4) . . . . ? C99A C100 C101 C102 -40.7(7) . . . . ? C99 C100 C101 C102 -107.4(4) . . . . ? C98A C100 C101 C102 72.7(7) . . . . ? C97A C100 C101 C106 8.7(8) . . . . ? C98 C100 C101 C106 -172.0(4) . . . . ? C97 C100 C101 C106 -46.1(5) . . . . ? C99A C100 C101 C106 135.9(7) . . . . ? C99 C100 C101 C106 69.1(5) . . . . ? C98A C100 C101 C106 -110.8(6) . . . . ? C106 C101 C102 C103 -3.2(5) . . . . ? C100 C101 C102 C103 173.5(3) . . . . ? C101 C102 C103 C104 -1.6(5) . . . . ? C102 C103 C104 C105 5.1(5) . . . . ? C102 C103 C104 C107 -166.3(3) . . . . ? C103 C104 C105 C106 -3.9(5) . . . . ? C107 C104 C105 C106 167.4(3) . . . . ? C104 C105 C106 C101 -0.9(5) . . . . ? C102 C101 C106 C105 4.4(5) . . . . ? C100 C101 C106 C105 -172.3(3) . . . . ? C103 C104 C107 C89 -76.5(4) . . . 2_667 ? C105 C104 C107 C89 112.3(4) . . . 2_667 ? C103 C104 C107 C108 101.0(4) . . . . ? C105 C104 C107 C108 -70.2(4) . . . . ? C89 C107 C108 C69 2.4(5) 2_667 . . 1_445 ? C104 C107 C108 C69 -175.1(3) . . . 1_445 ? C89 C107 C108 C109 -175.8(3) 2_667 . . . ? C104 C107 C108 C109 6.6(4) . . . . ? C107 C108 C109 C110 114.8(4) . . . . ? C69 C108 C109 C110 -63.5(4) 1_445 . . . ? C107 C108 C109 C114 -63.7(4) . . . . ? C69 C108 C109 C114 118.1(4) 1_445 . . . ? C114 C109 C110 C111 0.3(5) . . . . ? C108 C109 C110 C111 -178.1(3) . . . . ? C109 C110 C111 C112 -0.9(6) . . . . ? C110 C111 C112 C113 0.5(6) . . . . ? C110 C111 C112 C115 -179.2(4) . . . . ? C111 C112 C113 C114 0.5(6) . . . . ? C115 C112 C113 C114 -179.9(3) . . . . ? C112 C113 C114 C109 -1.1(5) . . . . ? C110 C109 C114 C113 0.6(5) . . . . ? C108 C109 C114 C113 179.1(3) . . . . ? Zn1 O7 C115 O8 -15.4(6) . . . . ? Zn1 O7 C115 C112 163.3(3) . . . . ? C113 C112 C115 O8 -23.3(6) . . . . ? C111 C112 C115 O8 156.3(4) . . . . ? C113 C112 C115 O7 158.0(4) . . . . ? C111 C112 C115 O7 -22.4(6) . . . . ? Zn4 O16 C117 N2 -138.8(7) . . . . ? Zn4 O16 C117 C136 39.7(12) . . . . ? C119 N2 C117 O16 175.2(8) . . . . ? C118 N2 C117 O16 2.9(10) . . . . ? C119 N2 C117 C136 -3.4(9) . . . . ? C118 N2 C117 C136 -175.7(7) . . . . ? Zn4 O15 C121 N1 -168.2(3) . . . . ? Zn4 O15 C121 C120 13.3(6) . . . . ? C122 N1 C121 O15 173.2(4) . . . . ? C123 N1 C121 O15 -4.0(5) . . . . ? C122 N1 C121 C120 -8.3(6) . . . . ? C123 N1 C121 C120 174.6(3) . . . . ? Zn1 O14 C124 N3 -162.3(7) . . . . ? Zn1 O14 C124 C125 20.5(11) . . . . ? C126 N3 C124 O14 3.9(15) . . . . ? C127 N3 C124 O14 178.6(9) . . . . ? C126 N3 C124 C125 -178.9(8) . . . . ? C127 N3 C124 C125 -4.2(16) . . . . ? Zn1 O13 C130 N4 -119.8(7) . . . . ? Zn1 O13 C130 C131 61.1(13) . . . . ? C128 N4 C130 O13 1.7(11) . . . . ? C129 N4 C130 O13 177.9(10) . . . . ? C128 N4 C130 C131 -179.2(9) . . . . ? C129 N4 C130 C131 -3.0(12) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1W H1WA O8 0.84 2.05 2.704(4) 134.4 . O1W H1WB O2W 0.84 1.94 2.644(4) 140.8 1_455 O2W H2WA O17 0.84 1.97 2.786(5) 163.1 . O17 H17 O6 0.84 1.85 2.615(5) 151.3 2_776 O18 H18B O9 0.84 2.05 2.877(6) 167.5 1_655 _diffrn_measured_fraction_theta_max 0.990 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.990 _refine_diff_density_max 0.591 _refine_diff_density_min -0.811 _refine_diff_density_rms 0.085 _database_code_depnum_ccdc_archive 'CCDC 935834' ####################################################################### # # 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_ZnC2/C _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C57 H58 Cl N3 O11 Zn2' _chemical_formula_weight 1127.25 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 16.765(3) _cell_length_b 28.419(6) _cell_length_c 11.636(2) _cell_angle_alpha 90.00 _cell_angle_beta 99.94(3) _cell_angle_gamma 90.00 _cell_volume 5460.6(19) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8988 _cell_measurement_theta_min 1.7768 _cell_measurement_theta_max 27.4847 _exptl_crystal_description block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.09 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.371 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2344 _exptl_absorpt_coefficient_mu 0.989 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7164 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Saturn724+ CCD' _diffrn_measurement_method '\w scans at fixed \c = 45\%' _diffrn_detector_area_resol_mean 28.5714 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12931 _diffrn_reflns_av_R_equivalents 0.0300 _diffrn_reflns_av_sigmaI/netI 0.0619 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.43 _diffrn_reflns_theta_max 27.51 _reflns_number_total 6216 _reflns_number_gt 5559 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELX-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELX-97 (Sheldrick, 2008)' _computing_molecular_graphics ; Mercury: visualization and analysis of crystal structures, C. F. Macrae, P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor, M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006. ; _computing_publication_material 'SHELX-97 (Sheldrick, 2008)' _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^)+(0.0873P)^2^+89.9722P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6216 _refine_ls_number_parameters 323 _refine_ls_number_restraints 75 _refine_ls_R_factor_all 0.1206 _refine_ls_R_factor_gt 0.1095 _refine_ls_wR_factor_ref 0.2819 _refine_ls_wR_factor_gt 0.2682 _refine_ls_goodness_of_fit_ref 1.161 _refine_ls_restrained_S_all 1.163 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zn1 Zn -0.01196(4) 0.64012(2) 0.60118(6) 0.02656(19) Uani 1 1 d D . . O1 O -0.0313(2) 0.70472(13) 0.6567(4) 0.0390(11) Uani 1 1 d . A . O2 O -0.0986(2) 0.60216(14) 0.6482(4) 0.0357(10) Uani 1 1 d . A . O3 O 0.0999(2) 0.62677(16) 0.6712(4) 0.0461(12) Uani 1 1 d . . . C1 C -0.1292(3) 0.60478(19) 0.7376(6) 0.0325(13) Uani 1 1 d . . . C2 C -0.2080(3) 0.57974(19) 0.7384(5) 0.0290(12) Uani 1 1 d . A . C3 C -0.2450(3) 0.5806(2) 0.8343(6) 0.0341(13) Uani 1 1 d . . . H3 H -0.2216 0.5981 0.9013 0.041 Uiso 1 1 calc R A . C4 C -0.3176(3) 0.55575(18) 0.8341(5) 0.0288(12) Uani 1 1 d . A . H4 H -0.3436 0.5572 0.9004 0.035 Uiso 1 1 calc R . . C5 C -0.3513(3) 0.52944(17) 0.7392(5) 0.0241(11) Uani 1 1 d . . . C6 C -0.3147(3) 0.5288(2) 0.6433(5) 0.0316(13) Uani 1 1 d . A . H6 H -0.3380 0.5111 0.5768 0.038 Uiso 1 1 calc R . . C7 C -0.2441(4) 0.5537(2) 0.6420(5) 0.0350(14) Uani 1 1 d . . . H7 H -0.2197 0.5531 0.5741 0.042 Uiso 1 1 calc R A . C8 C -0.4287(3) 0.50320(17) 0.7415(5) 0.0244(11) Uani 1 1 d . A . C9 C -0.5000 0.5271(2) 0.7500 0.0259(16) Uani 1 2 d S . . C10 C -0.5000 0.5797(2) 0.7500 0.0225(15) Uani 1 2 d S . . C11 C -0.5150(3) 0.60508(18) 0.8477(5) 0.0313(12) Uani 1 1 d . . . H11 H -0.5257 0.5885 0.9144 0.038 Uiso 1 1 calc R A . C12 C -0.5145(4) 0.6537(2) 0.8483(6) 0.0416(15) Uani 1 1 d . A . H12 H -0.5240 0.6703 0.9155 0.050 Uiso 1 1 calc R . . C13 C -0.5000 0.6785(3) 0.7500 0.050(3) Uani 1 2 d S . . H13 H -0.5000 0.7120 0.7500 0.060 Uiso 1 2 calc SR A . C14 C -0.4288(3) 0.45346(17) 0.7420(5) 0.0230(11) Uani 1 1 d . . . C15 C -0.3536(3) 0.42719(18) 0.7298(5) 0.0257(12) Uani 1 1 d . A . C16 C -0.2861(4) 0.4303(2) 0.8153(6) 0.0386(14) Uani 1 1 d . . . H16 H -0.2869 0.4502 0.8806 0.046 Uiso 1 1 calc R A . C17 C -0.2166(4) 0.4045(3) 0.8073(8) 0.060(2) Uani 1 1 d . A . H17 H -0.1704 0.4068 0.8670 0.072 Uiso 1 1 calc R . . C18 C -0.2151(5) 0.3756(3) 0.7130(9) 0.071(3) Uani 1 1 d . . . H18 H -0.1681 0.3575 0.7083 0.085 Uiso 1 1 calc R A . C19 C -0.2811(5) 0.3729(2) 0.6257(7) 0.053(2) Uani 1 1 d . A . H19 H -0.2789 0.3536 0.5597 0.063 Uiso 1 1 calc R . . C20 C -0.3521(4) 0.39832(18) 0.6323(6) 0.0340(13) Uani 1 1 d . . . H20 H -0.3981 0.3960 0.5722 0.041 Uiso 1 1 calc R A . C21 C -0.5000 0.4293(2) 0.7500 0.0253(16) Uani 1 2 d S . . C22 C -0.5000 0.3765(2) 0.7500 0.0252(16) Uani 1 2 d S . . C23 C -0.5470(3) 0.35133(18) 0.6611(5) 0.0283(12) Uani 1 1 d . A . H23 H -0.5801 0.3678 0.5996 0.034 Uiso 1 1 calc R . . C24 C -0.5467(3) 0.30293(18) 0.6602(5) 0.0278(12) Uani 1 1 d . . . H24 H -0.5787 0.2865 0.5976 0.033 Uiso 1 1 calc R A . C25 C -0.5000 0.2780(2) 0.7500 0.0293(17) Uani 1 2 d S . . C26 C 0.0000 0.7253(3) 0.7500 0.0319(19) Uani 1 2 d S . . Cl1 Cl -0.0125(2) 0.63717(12) 0.4103(3) 0.0455(8) Uani 0.50 1 d P A 1 O4 O -0.0549(5) 0.6671(3) 0.4455(6) 0.0353(19) Uani 0.50 1 d PD A 2 H4A H -0.0291 0.6659 0.3898 0.042 Uiso 0.50 1 d PRD A 2 H4B H -0.1043 0.6713 0.4198 0.042 Uiso 0.50 1 d PRD A 2 O5 O 0.0081(9) 0.5725(5) 0.5244(14) 0.104(4) Uani 0.50 1 d PDU A . N1 N -0.0141(12) 0.5198(7) 0.3708(11) 0.127(5) Uani 0.50 1 d PDU A . C27 C 0.0171(15) 0.5623(7) 0.4284(16) 0.118(5) Uani 0.50 1 d PDU . . C28 C 0.0774(16) 0.5801(10) 0.357(3) 0.158(9) Uani 0.50 1 d PDU A . H28A H 0.1164 0.5552 0.3493 0.237 Uiso 0.50 1 calc PR . . H28C H 0.1060 0.6073 0.3965 0.237 Uiso 0.50 1 calc PR . . H28B H 0.0491 0.5895 0.2800 0.237 Uiso 0.50 1 calc PR . . C29 C -0.0711(13) 0.4963(7) 0.437(2) 0.114(7) Uani 0.50 1 d PDU . . H29C H -0.1230 0.5130 0.4239 0.170 Uiso 0.50 1 calc PR A . H29B H -0.0483 0.4965 0.5203 0.170 Uiso 0.50 1 calc PR . . H29A H -0.0797 0.4637 0.4101 0.170 Uiso 0.50 1 calc PR . . C30 C 0.0000 0.50779(10) 0.2500 0.140(5) Uani 1 2 d SDU . . H30C H 0.0382 0.5302 0.2298 0.211 Uiso 0.50 1 d PR A . H30A H 0.0225 0.4767 0.2503 0.211 Uiso 0.50 1 d PR . . H30B H -0.0491 0.5093 0.1938 0.211 Uiso 0.50 1 d PR . . C50A C 0.2074 0.25380(10) -0.0117 0.062(2) Uiso 0.50 1 d PR . . C51A C 0.1801 0.25450(10) -0.1157 0.083(2) Uiso 0.50 1 d PR . . C52 C 0.1638 0.26066(10) 0.0740 0.087(3) Uiso 1 1 d R . . C50B N 0.2074 0.25380(10) -0.0117 0.062(2) Uiso 0.50 1 d PR . . C51B O 0.1801 0.25450(10) -0.1157 0.083(2) Uiso 0.50 1 d PR . . C53A C 0.2298 0.23966(10) 0.5384 0.044(2) Uiso 0.338(5) 1 d PR . . C54A C 0.1752 0.26676(10) 0.5838 0.072(2) Uiso 0.50 1 d PR . . C55 C 0.2517 0.19056(10) 0.5723 0.065(2) Uiso 1 1 d R . . C53B N 0.2298 0.23966(10) 0.5384 0.044(2) Uiso 0.338(5) 1 d PR . . C54B O 0.1752 0.26676(10) 0.5838 0.072(2) Uiso 0.50 1 d PR . . C53C C 0.2297 0.27082(10) 0.5111 0.044(2) Uiso 0.162(5) 1 d PR . . C53D N 0.2297 0.27082(10) 0.5111 0.044(2) Uiso 0.162(5) 1 d PR . . OW O 0.0409 0.29566(10) 0.8130 0.041(2) Uiso 0.50 1 d 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 Zn1 0.0209(3) 0.0292(3) 0.0292(4) 0.0009(3) 0.0032(2) 0.0002(3) O1 0.035(2) 0.0229(19) 0.059(3) -0.011(2) 0.009(2) 0.0019(16) O2 0.032(2) 0.037(2) 0.039(3) 0.001(2) 0.0108(19) -0.0136(18) O3 0.021(2) 0.066(3) 0.051(3) 0.029(2) 0.006(2) 0.0140(19) C1 0.022(3) 0.029(3) 0.043(4) 0.004(3) -0.003(3) 0.002(2) C2 0.019(3) 0.033(3) 0.035(3) -0.001(3) 0.002(2) -0.004(2) C3 0.025(3) 0.035(3) 0.039(3) -0.003(3) -0.002(3) -0.004(2) C4 0.030(3) 0.028(3) 0.028(3) -0.001(2) 0.003(2) -0.003(2) C5 0.022(3) 0.016(2) 0.033(3) 0.003(2) 0.001(2) -0.0009(19) C6 0.030(3) 0.036(3) 0.026(3) -0.007(3) -0.003(2) -0.003(2) C7 0.040(3) 0.041(3) 0.027(3) 0.004(3) 0.012(3) -0.007(3) C8 0.016(2) 0.027(3) 0.027(3) 0.002(2) -0.004(2) -0.0023(19) C9 0.024(4) 0.027(4) 0.027(4) 0.000 0.005(3) 0.000 C10 0.023(3) 0.014(3) 0.030(4) 0.000 0.002(3) 0.000 C11 0.041(3) 0.021(2) 0.033(3) -0.005(3) 0.009(3) 0.001(2) C12 0.053(4) 0.026(3) 0.045(4) -0.009(3) 0.005(3) 0.006(3) C13 0.050(6) 0.026(4) 0.078(8) 0.000 0.024(6) 0.000 C14 0.024(3) 0.020(2) 0.023(3) -0.003(2) 0.000(2) 0.0015(19) C15 0.027(3) 0.021(3) 0.031(3) 0.008(2) 0.010(2) 0.000(2) C16 0.034(3) 0.036(3) 0.045(4) -0.001(3) 0.002(3) 0.008(2) C17 0.037(4) 0.070(5) 0.068(5) 0.008(5) -0.004(4) 0.018(3) C18 0.048(5) 0.074(5) 0.092(7) 0.005(5) 0.020(5) 0.045(4) C19 0.061(5) 0.051(4) 0.052(5) -0.001(4) 0.026(4) 0.027(4) C20 0.039(3) 0.024(3) 0.040(4) -0.002(3) 0.010(3) 0.001(2) C21 0.030(4) 0.018(3) 0.028(4) 0.000 0.006(3) 0.000 C22 0.023(4) 0.017(3) 0.037(5) 0.000 0.012(3) 0.000 C23 0.027(3) 0.026(3) 0.031(3) 0.001(2) 0.000(2) -0.003(2) C24 0.032(3) 0.026(3) 0.026(3) -0.005(2) 0.006(2) -0.001(2) C25 0.033(4) 0.018(3) 0.038(5) 0.000 0.010(4) 0.000 C26 0.020(4) 0.023(4) 0.057(6) 0.000 0.017(4) 0.000 Cl1 0.0419(18) 0.058(2) 0.0345(17) -0.0007(16) 0.0015(14) -0.0020(15) O4 0.031(4) 0.055(5) 0.020(4) 0.009(4) 0.004(3) -0.006(4) O5 0.095(6) 0.104(6) 0.111(7) -0.036(6) 0.011(6) 0.023(6) N1 0.133(7) 0.123(7) 0.125(7) -0.013(6) 0.020(6) 0.006(5) C27 0.113(7) 0.122(7) 0.121(7) -0.017(6) 0.022(6) 0.006(6) C28 0.145(14) 0.154(13) 0.175(14) -0.017(12) 0.028(12) -0.006(12) C29 0.141(13) 0.091(11) 0.108(12) 0.007(10) 0.018(11) -0.008(10) C30 0.144(8) 0.145(8) 0.135(8) 0.000 0.034(7) 0.000 _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 Zn1 O3 1.948(4) . ? Zn1 O2 1.962(4) . ? Zn1 O4 1.984(7) . ? Zn1 O1 1.992(4) . ? Zn1 O5 2.170(13) . ? Zn1 Cl1 2.222(4) . ? O1 C26 1.265(5) . ? O2 C1 1.239(7) . ? O3 C1 1.256(7) 2_556 ? C1 O3 1.256(7) 2_556 ? C1 C2 1.502(7) . ? C2 C3 1.368(8) . ? C2 C7 1.391(8) . ? C3 C4 1.407(7) . ? C3 H3 0.9500 . ? C4 C5 1.372(7) . ? C4 H4 0.9500 . ? C5 C6 1.362(8) . ? C5 C8 1.502(7) . ? C6 C7 1.382(8) . ? C6 H6 0.9500 . ? C7 H7 0.9500 . ? C8 C9 1.393(6) . ? C8 C14 1.413(7) . ? C9 C8 1.393(6) 2_456 ? C9 C10 1.495(9) . ? C10 C11 1.405(6) . ? C10 C11 1.405(6) 2_456 ? C11 C12 1.382(7) . ? C11 H11 0.9500 . ? C12 C13 1.400(8) . ? C12 H12 0.9500 . ? C13 C12 1.400(8) 2_456 ? C13 H13 0.9500 . ? C14 C21 1.394(6) . ? C14 C15 1.494(7) . ? C15 C16 1.374(8) . ? C15 C20 1.403(8) . ? C16 C17 1.394(9) . ? C16 H16 0.9500 . ? C17 C18 1.373(12) . ? C17 H17 0.9500 . ? C18 C19 1.368(11) . ? C18 H18 0.9500 . ? C19 C20 1.406(8) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C21 C14 1.394(6) 2_456 ? C21 C22 1.501(9) . ? C22 C23 1.386(6) 2_456 ? C22 C23 1.386(6) . ? C23 C24 1.375(7) . ? C23 H23 0.9500 . ? C24 C25 1.387(6) . ? C24 H24 0.9500 . ? C25 C24 1.387(6) 2_456 ? C25 C26 1.498(10) 3_445 ? C26 O1 1.265(5) 2_556 ? C26 C25 1.498(10) 3 ? Cl1 C27 2.19(2) . ? Cl1 H4A 0.8806 . ? O4 H4A 0.8401 . ? O4 H4B 0.8400 . ? O5 C27 1.189(9) . ? N1 C27 1.436(10) . ? N1 C29 1.486(9) . ? N1 C30 1.504(9) . ? C27 C28 1.499(10) . ? C28 H28A 0.9800 . ? C28 H28C 0.9800 . ? C28 H28B 0.9800 . ? C29 H29C 0.9800 . ? C29 H29B 0.9800 . ? C29 H29A 0.9800 . ? C30 N1 1.504(9) 2 ? C30 H30C 0.9599 . ? C30 H30A 0.9604 . ? C30 H30B 0.9600 . ? C50A C51B 1.2178 . ? C50A C51A 1.2178 . ? C50A C52 1.3485 . ? C50A C50B 1.4236 7 ? C50A C50A 1.4236 7 ? C51A C50B 1.2178 . ? C52 C50B 1.3485 . ? C50B C51B 1.2178 . ? C50B C50B 1.4236 7 ? C50B C50A 1.4236 7 ? C53A C53D 0.9409 . ? C53A C53C 0.9409 . ? C53A C53D 1.0082(17) 7_556 ? C53A C53C 1.0082(17) 7_556 ? C53A C53B 1.346(3) 7_556 ? C53A C53A 1.346(3) 7_556 ? C53A C54B 1.3700 . ? C53A C54A 1.3700 . ? C53A C55 1.4790 . ? C54A C53D 1.3530 . ? C54A C53C 1.3530 . ? C54A C53B 1.3700 . ? C55 C53B 1.4790 . ? C55 C53D 1.532(4) 7_556 ? C55 C53C 1.532(4) 7_556 ? C53B C53D 0.9409 . ? C53B C53C 0.9409 . ? C53B C53D 1.0082(17) 7_556 ? C53B C53C 1.0082(17) 7_556 ? C53B C53B 1.346(3) 7_556 ? C53B C53A 1.346(3) 7_556 ? C53B C54B 1.3700 . ? C54B C53D 1.3530 . ? C54B C53C 1.3530 . ? C53C C53B 1.0082(17) 7_556 ? C53C C53A 1.0082(17) 7_556 ? C53C C53D 1.411(5) 7_556 ? C53C C53C 1.411(5) 7_556 ? C53C C55 1.532(4) 7_556 ? C53D C53B 1.0082(17) 7_556 ? C53D C53A 1.0082(17) 7_556 ? C53D C53D 1.411(5) 7_556 ? C53D C53C 1.411(5) 7_556 ? C53D C55 1.532(4) 7_556 ? 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 Zn1 O2 118.82(18) . . ? O3 Zn1 O4 128.9(3) . . ? O2 Zn1 O4 107.3(3) . . ? O3 Zn1 O1 104.06(19) . . ? O2 Zn1 O1 104.25(18) . . ? O4 Zn1 O1 83.5(3) . . ? O3 Zn1 O5 78.1(4) . . ? O2 Zn1 O5 78.6(4) . . ? O4 Zn1 O5 91.4(5) . . ? O1 Zn1 O5 174.7(4) . . ? O3 Zn1 Cl1 104.38(17) . . ? O2 Zn1 Cl1 112.49(16) . . ? O4 Zn1 Cl1 33.2(2) . . ? O1 Zn1 Cl1 112.74(17) . . ? O5 Zn1 Cl1 61.9(4) . . ? C26 O1 Zn1 129.7(4) . . ? C1 O2 Zn1 129.4(4) . . ? C1 O3 Zn1 131.2(4) 2_556 . ? O2 C1 O3 125.5(5) . 2_556 ? O2 C1 C2 117.9(5) . . ? O3 C1 C2 116.6(6) 2_556 . ? C3 C2 C7 118.2(5) . . ? C3 C2 C1 121.3(5) . . ? C7 C2 C1 120.5(5) . . ? C2 C3 C4 120.2(5) . . ? C2 C3 H3 119.9 . . ? C4 C3 H3 119.9 . . ? C5 C4 C3 120.8(5) . . ? C5 C4 H4 119.6 . . ? C3 C4 H4 119.6 . . ? C6 C5 C4 119.0(5) . . ? C6 C5 C8 121.4(5) . . ? C4 C5 C8 119.6(5) . . ? C5 C6 C7 120.7(5) . . ? C5 C6 H6 119.7 . . ? C7 C6 H6 119.7 . . ? C6 C7 C2 121.1(5) . . ? C6 C7 H7 119.4 . . ? C2 C7 H7 119.4 . . ? C9 C8 C14 119.1(5) . . ? C9 C8 C5 120.9(5) . . ? C14 C8 C5 119.9(4) . . ? C8 C9 C8 121.6(7) 2_456 . ? C8 C9 C10 119.2(3) 2_456 . ? C8 C9 C10 119.2(3) . . ? C11 C10 C11 118.3(6) . 2_456 ? C11 C10 C9 120.8(3) . . ? C11 C10 C9 120.8(3) 2_456 . ? C12 C11 C10 121.0(6) . . ? C12 C11 H11 119.5 . . ? C10 C11 H11 119.5 . . ? C11 C12 C13 120.1(6) . . ? C11 C12 H12 119.9 . . ? C13 C12 H12 119.9 . . ? C12 C13 C12 119.5(8) 2_456 . ? C12 C13 H13 120.2 2_456 . ? C12 C13 H13 120.2 . . ? C21 C14 C8 119.6(5) . . ? C21 C14 C15 120.5(4) . . ? C8 C14 C15 119.9(4) . . ? C16 C15 C20 119.7(5) . . ? C16 C15 C14 120.1(5) . . ? C20 C15 C14 120.1(5) . . ? C15 C16 C17 120.7(7) . . ? C15 C16 H16 119.6 . . ? C17 C16 H16 119.6 . . ? C18 C17 C16 119.9(7) . . ? C18 C17 H17 120.0 . . ? C16 C17 H17 120.0 . . ? C19 C18 C17 120.1(6) . . ? C19 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C18 C19 C20 121.0(7) . . ? C18 C19 H19 119.5 . . ? C20 C19 H19 119.5 . . ? C15 C20 C19 118.5(6) . . ? C15 C20 H20 120.7 . . ? C19 C20 H20 120.7 . . ? C14 C21 C14 121.0(6) . 2_456 ? C14 C21 C22 119.5(3) . . ? C14 C21 C22 119.5(3) 2_456 . ? C23 C22 C23 117.8(7) 2_456 . ? C23 C22 C21 121.1(3) 2_456 . ? C23 C22 C21 121.1(3) . . ? C24 C23 C22 121.3(5) . . ? C24 C23 H23 119.3 . . ? C22 C23 H23 119.3 . . ? C23 C24 C25 120.4(5) . . ? C23 C24 H24 119.8 . . ? C25 C24 H24 119.8 . . ? C24 C25 C24 118.6(7) 2_456 . ? C24 C25 C26 120.7(3) 2_456 3_445 ? C24 C25 C26 120.7(3) . 3_445 ? O1 C26 O1 124.9(7) 2_556 . ? O1 C26 C25 117.6(3) 2_556 3 ? O1 C26 C25 117.6(3) . 3 ? C27 Cl1 Zn1 88.8(5) . . ? C27 Cl1 H4A 169.3 . . ? Zn1 Cl1 H4A 100.5 . . ? Zn1 O4 H4A 122.3 . . ? Zn1 O4 H4B 124.0 . . ? H4A O4 H4B 109.9 . . ? C27 O5 Zn1 131.0(16) . . ? C27 N1 C29 110.6(14) . . ? C27 N1 C30 121.6(13) . . ? C29 N1 C30 126.9(16) . . ? O5 C27 N1 123.2(17) . . ? O5 C27 C28 130(2) . . ? N1 C27 C28 104.6(17) . . ? O5 C27 Cl1 78.0(14) . . ? N1 C27 Cl1 135.6(19) . . ? C28 C27 Cl1 77.4(15) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? H28C C28 H28B 109.5 . . ? N1 C29 H29C 109.5 . . ? N1 C29 H29B 109.5 . . ? H29C C29 H29B 109.5 . . ? N1 C29 H29A 109.5 . . ? H29C C29 H29A 109.5 . . ? H29B C29 H29A 109.5 . . ? N1 C30 N1 153.7(15) . 2 ? N1 C30 H30C 107.3 . . ? N1 C30 H30C 53.2 2 . ? N1 C30 H30A 109.3 . . ? N1 C30 H30A 95.0 2 . ? H30C C30 H30A 109.5 . . ? N1 C30 H30B 111.8 . . ? N1 C30 H30B 67.0 2 . ? H30C C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C51B C50A C51A 0.0(3) . . ? C51B C50A C52 125.0 . . ? C51A C50A C52 125.0 . . ? C51B C50A C50B 112.6 . 7 ? C51A C50A C50B 112.6 . 7 ? C52 C50A C50B 122.3 . 7 ? C51B C50A C50A 112.6 . 7 ? C51A C50A C50A 112.6 . 7 ? C52 C50A C50A 122.3 . 7 ? C50B C50A C50A 0.0(2) 7 7 ? C50B C51A C50A 0.0(3) . . ? C50B C52 C50A 0.0(2) . . ? C51B C50B C51A 0.0(3) . . ? C51B C50B C52 125.0 . . ? C51A C50B C52 125.0 . . ? C51B C50B C50B 112.6 . 7 ? C51A C50B C50B 112.6 . 7 ? C52 C50B C50B 122.3 . 7 ? C51B C50B C50A 112.6 . 7 ? C51A C50B C50A 112.6 . 7 ? C52 C50B C50A 122.3 . 7 ? C50B C50B C50A 0.0(2) 7 7 ? C50B C51B C50A 0.0(3) . . ? C53D C53A C53C 0.00(12) . . ? C53D C53A C53D 92.7(3) . 7_556 ? C53C C53A C53D 92.7(3) . 7_556 ? C53D C53A C53C 92.7(3) . 7_556 ? C53C C53A C53C 92.7(3) . 7_556 ? C53D C53A C53C 0.0(3) 7_556 7_556 ? C53D C53A C53B 48.4(2) . 7_556 ? C53C C53A C53B 48.4(2) . 7_556 ? C53D C53A C53B 44.28(9) 7_556 7_556 ? C53C C53A C53B 44.28(9) 7_556 7_556 ? C53D C53A C53A 48.4(2) . 7_556 ? C53C C53A C53A 48.4(2) . 7_556 ? C53D C53A C53A 44.28(9) 7_556 7_556 ? C53C C53A C53A 44.28(9) 7_556 7_556 ? C53B C53A C53A 0.0(2) 7_556 7_556 ? C53D C53A C54B 68.8 . . ? C53C C53A C54B 68.8 . . ? C53D C53A C54B 161.3(3) 7_556 . ? C53C C53A C54B 161.3(3) 7_556 . ? C53B C53A C54B 117.2(2) 7_556 . ? C53A C53A C54B 117.2(2) 7_556 . ? C53D C53A C54A 68.8 . . ? C53C C53A C54A 68.8 . . ? C53D C53A C54A 161.3(3) 7_556 . ? C53C C53A C54A 161.3(3) 7_556 . ? C53B C53A C54A 117.2(2) 7_556 . ? C53A C53A C54A 117.2(2) 7_556 . ? C54B C53A C54A 0.0(2) . . ? C53D C53A C55 164.6 . . ? C53C C53A C55 164.6 . . ? C53D C53A C55 73.3(3) 7_556 . ? C53C C53A C55 73.3(3) 7_556 . ? C53B C53A C55 117.3(2) 7_556 . ? C53A C53A C55 117.3(2) 7_556 . ? C54B C53A C55 125.4 . . ? C54A C53A C55 125.4 . . ? C53D C54A C53C 0.0 . . ? C53D C54A C53A 40.4 . . ? C53C C54A C53A 40.4 . . ? C53D C54A C53B 40.4 . . ? C53C C54A C53B 40.4 . . ? C53A C54A C53B 0.0(2) . . ? C53B C55 C53A 0.00(7) . . ? C53B C55 C53D 39.07(13) . 7_556 ? C53A C55 C53D 39.07(13) . 7_556 ? C53B C55 C53C 39.07(13) . 7_556 ? C53A C55 C53C 39.07(13) . 7_556 ? C53D C55 C53C 0.00(15) 7_556 7_556 ? C53D C53B C53C 0.00(12) . . ? C53D C53B C53D 92.7(3) . 7_556 ? C53C C53B C53D 92.7(3) . 7_556 ? C53D C53B C53C 92.7(3) . 7_556 ? C53C C53B C53C 92.7(3) . 7_556 ? C53D C53B C53C 0.0(3) 7_556 7_556 ? C53D C53B C53B 48.4(2) . 7_556 ? C53C C53B C53B 48.4(2) . 7_556 ? C53D C53B C53B 44.28(9) 7_556 7_556 ? C53C C53B C53B 44.28(9) 7_556 7_556 ? C53D C53B C53A 48.4(2) . 7_556 ? C53C C53B C53A 48.4(2) . 7_556 ? C53D C53B C53A 44.28(9) 7_556 7_556 ? C53C C53B C53A 44.28(9) 7_556 7_556 ? C53B C53B C53A 0.0(2) 7_556 7_556 ? C53D C53B C54B 68.8 . . ? C53C C53B C54B 68.8 . . ? C53D C53B C54B 161.3(3) 7_556 . ? C53C C53B C54B 161.3(3) 7_556 . ? C53B C53B C54B 117.2(2) 7_556 . ? C53A C53B C54B 117.2(2) 7_556 . ? C53D C53B C54A 68.8 . . ? C53C C53B C54A 68.8 . . ? C53D C53B C54A 161.3(3) 7_556 . ? C53C C53B C54A 161.3(3) 7_556 . ? C53B C53B C54A 117.2(2) 7_556 . ? C53A C53B C54A 117.2(2) 7_556 . ? C54B C53B C54A 0.0(2) . . ? C53D C53B C55 164.6 . . ? C53C C53B C55 164.6 . . ? C53D C53B C55 73.3(3) 7_556 . ? C53C C53B C55 73.3(3) 7_556 . ? C53B C53B C55 117.3(2) 7_556 . ? C53A C53B C55 117.3(2) 7_556 . ? C54B C53B C55 125.4 . . ? C54A C53B C55 125.4 . . ? C53D C54B C53C 0.0 . . ? C53D C54B C53A 40.4 . . ? C53C C54B C53A 40.4 . . ? C53D C54B C53B 40.4 . . ? C53C C54B C53B 40.4 . . ? C53A C54B C53B 0.0(2) . . ? C53B C53C C53A 0.00(12) . . ? C53B C53C C53B 87.3(3) . 7_556 ? C53A C53C C53B 87.3(3) . 7_556 ? C53B C53C C53A 87.3(3) . 7_556 ? C53A C53C C53A 87.3(3) . 7_556 ? C53B C53C C53A 0.0(3) 7_556 7_556 ? C53B C53C C54A 70.8 . . ? C53A C53C C54A 70.8 . . ? C53B C53C C54A 157.8(3) 7_556 . ? C53A C53C C54A 157.8(3) 7_556 . ? C53B C53C C54B 70.8 . . ? C53A C53C C54B 70.8 . . ? C53B C53C C54B 157.8(3) 7_556 . ? C53A C53C C54B 157.8(3) 7_556 . ? C54A C53C C54B 0.0(2) . . ? C53B C53C C53D 45.53(12) . 7_556 ? C53A C53C C53D 45.53(12) . 7_556 ? C53B C53C C53D 41.76(19) 7_556 7_556 ? C53A C53C C53D 41.76(19) 7_556 7_556 ? C54A C53C C53D 116.23(12) . 7_556 ? C54B C53C C53D 116.23(12) . 7_556 ? C53B C53C C53C 45.53(12) . 7_556 ? C53A C53C C53C 45.53(12) . 7_556 ? C53B C53C C53C 41.76(19) 7_556 7_556 ? C53A C53C C53C 41.76(19) 7_556 7_556 ? C54A C53C C53C 116.23(12) . 7_556 ? C54B C53C C53C 116.23(12) . 7_556 ? C53D C53C C53C 0.00(13) 7_556 7_556 ? C53B C53C C55 154.08(14) . 7_556 ? C53A C53C C55 154.08(14) . 7_556 ? C53B C53C C55 67.61(16) 7_556 7_556 ? C53A C53C C55 67.61(16) 7_556 7_556 ? C54A C53C C55 133.66(12) . 7_556 ? C54B C53C C55 133.66(12) . 7_556 ? C53D C53C C55 109.1 7_556 7_556 ? C53C C53C C55 109.1 7_556 7_556 ? C53B C53D C53A 0.00(12) . . ? C53B C53D C53B 87.3(3) . 7_556 ? C53A C53D C53B 87.3(3) . 7_556 ? C53B C53D C53A 87.3(3) . 7_556 ? C53A C53D C53A 87.3(3) . 7_556 ? C53B C53D C53A 0.0(3) 7_556 7_556 ? C53B C53D C54A 70.8 . . ? C53A C53D C54A 70.8 . . ? C53B C53D C54A 157.8(3) 7_556 . ? C53A C53D C54A 157.8(3) 7_556 . ? C53B C53D C54B 70.8 . . ? C53A C53D C54B 70.8 . . ? C53B C53D C54B 157.8(3) 7_556 . ? C53A C53D C54B 157.8(3) 7_556 . ? C54A C53D C54B 0.0(2) . . ? C53B C53D C53D 45.53(12) . 7_556 ? C53A C53D C53D 45.53(12) . 7_556 ? C53B C53D C53D 41.76(19) 7_556 7_556 ? C53A C53D C53D 41.76(19) 7_556 7_556 ? C54A C53D C53D 116.23(12) . 7_556 ? C54B C53D C53D 116.23(12) . 7_556 ? C53B C53D C53C 45.53(12) . 7_556 ? C53A C53D C53C 45.53(12) . 7_556 ? C53B C53D C53C 41.76(19) 7_556 7_556 ? C53A C53D C53C 41.76(19) 7_556 7_556 ? C54A C53D C53C 116.23(12) . 7_556 ? C54B C53D C53C 116.23(12) . 7_556 ? C53D C53D C53C 0.00(13) 7_556 7_556 ? C53B C53D C55 154.08(14) . 7_556 ? C53A C53D C55 154.08(14) . 7_556 ? C53B C53D C55 67.61(16) 7_556 7_556 ? C53A C53D C55 67.61(16) 7_556 7_556 ? C54A C53D C55 133.66(12) . 7_556 ? C54B C53D C55 133.66(12) . 7_556 ? C53D C53D C55 109.1 7_556 7_556 ? C53C C53D C55 109.1 7_556 7_556 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O3 Zn1 O1 C26 -29.3(4) . . . . ? O2 Zn1 O1 C26 95.9(4) . . . . ? O4 Zn1 O1 C26 -157.9(5) . . . . ? O5 Zn1 O1 C26 -142(4) . . . . ? Cl1 Zn1 O1 C26 -141.8(4) . . . . ? O3 Zn1 O2 C1 78.3(5) . . . . ? O4 Zn1 O2 C1 -124.4(5) . . . . ? O1 Zn1 O2 C1 -36.9(5) . . . . ? O5 Zn1 O2 C1 147.7(7) . . . . ? Cl1 Zn1 O2 C1 -159.4(5) . . . . ? O2 Zn1 O3 C1 -18.5(7) . . . 2_556 ? O4 Zn1 O3 C1 -170.3(6) . . . 2_556 ? O1 Zn1 O3 C1 96.8(6) . . . 2_556 ? O5 Zn1 O3 C1 -88.2(7) . . . 2_556 ? Cl1 Zn1 O3 C1 -144.8(5) . . . 2_556 ? Zn1 O2 C1 O3 -15.0(9) . . . 2_556 ? Zn1 O2 C1 C2 165.0(4) . . . . ? O2 C1 C2 C3 179.3(5) . . . . ? O3 C1 C2 C3 -0.6(8) 2_556 . . . ? O2 C1 C2 C7 1.3(8) . . . . ? O3 C1 C2 C7 -178.7(5) 2_556 . . . ? C7 C2 C3 C4 0.0(8) . . . . ? C1 C2 C3 C4 -178.2(5) . . . . ? C2 C3 C4 C5 1.5(8) . . . . ? C3 C4 C5 C6 -1.9(8) . . . . ? C3 C4 C5 C8 179.9(5) . . . . ? C4 C5 C6 C7 0.9(8) . . . . ? C8 C5 C6 C7 179.0(5) . . . . ? C5 C6 C7 C2 0.6(9) . . . . ? C3 C2 C7 C6 -1.0(9) . . . . ? C1 C2 C7 C6 177.1(5) . . . . ? C6 C5 C8 C9 -115.0(6) . . . . ? C4 C5 C8 C9 63.1(7) . . . . ? C6 C5 C8 C14 68.8(7) . . . . ? C4 C5 C8 C14 -113.1(6) . . . . ? C14 C8 C9 C8 -0.3(4) . . . 2_456 ? C5 C8 C9 C8 -176.5(6) . . . 2_456 ? C14 C8 C9 C10 179.7(4) . . . . ? C5 C8 C9 C10 3.5(6) . . . . ? C8 C9 C10 C11 63.6(4) 2_456 . . . ? C8 C9 C10 C11 -116.4(4) . . . . ? C8 C9 C10 C11 -116.4(4) 2_456 . . 2_456 ? C8 C9 C10 C11 63.6(4) . . . 2_456 ? C11 C10 C11 C12 -0.5(4) 2_456 . . . ? C9 C10 C11 C12 179.5(4) . . . . ? C10 C11 C12 C13 0.9(8) . . . . ? C11 C12 C13 C12 -0.5(4) . . . 2_456 ? C9 C8 C14 C21 0.6(7) . . . . ? C5 C8 C14 C21 176.8(4) . . . . ? C9 C8 C14 C15 178.4(4) . . . . ? C5 C8 C14 C15 -5.3(8) . . . . ? C21 C14 C15 C16 -116.8(6) . . . . ? C8 C14 C15 C16 65.4(7) . . . . ? C21 C14 C15 C20 61.7(7) . . . . ? C8 C14 C15 C20 -116.2(6) . . . . ? C20 C15 C16 C17 -1.0(9) . . . . ? C14 C15 C16 C17 177.4(6) . . . . ? C15 C16 C17 C18 0.1(11) . . . . ? C16 C17 C18 C19 1.3(13) . . . . ? C17 C18 C19 C20 -1.9(13) . . . . ? C16 C15 C20 C19 0.5(9) . . . . ? C14 C15 C20 C19 -177.9(5) . . . . ? C18 C19 C20 C15 1.0(10) . . . . ? C8 C14 C21 C14 -0.3(4) . . . 2_456 ? C15 C14 C21 C14 -178.1(6) . . . 2_456 ? C8 C14 C21 C22 179.7(4) . . . . ? C15 C14 C21 C22 1.9(6) . . . . ? C14 C21 C22 C23 63.4(4) . . . 2_456 ? C14 C21 C22 C23 -116.6(4) 2_456 . . 2_456 ? C14 C21 C22 C23 -116.6(4) . . . . ? C14 C21 C22 C23 63.4(4) 2_456 . . . ? C23 C22 C23 C24 -0.5(4) 2_456 . . . ? C21 C22 C23 C24 179.5(4) . . . . ? C22 C23 C24 C25 1.1(8) . . . . ? C23 C24 C25 C24 -0.5(4) . . . 2_456 ? C23 C24 C25 C26 179.5(4) . . . 3_445 ? Zn1 O1 C26 O1 -23.4(3) . . . 2_556 ? Zn1 O1 C26 C25 156.6(3) . . . 3 ? O3 Zn1 Cl1 C27 64.9(7) . . . . ? O2 Zn1 Cl1 C27 -65.3(7) . . . . ? O4 Zn1 Cl1 C27 -152.7(8) . . . . ? O1 Zn1 Cl1 C27 177.2(6) . . . . ? O5 Zn1 Cl1 C27 -2.9(8) . . . . ? O3 Zn1 O5 C27 -107(2) . . . . ? O2 Zn1 O5 C27 130(2) . . . . ? O4 Zn1 O5 C27 23(2) . . . . ? O1 Zn1 O5 C27 8(6) . . . . ? Cl1 Zn1 O5 C27 7(2) . . . . ? Zn1 O5 C27 N1 -143.6(19) . . . . ? Zn1 O5 C27 C28 56(4) . . . . ? Zn1 O5 C27 Cl1 -6.4(19) . . . . ? C29 N1 C27 O5 11(4) . . . . ? C30 N1 C27 O5 -179(2) . . . . ? C29 N1 C27 C28 176(2) . . . . ? C30 N1 C27 C28 -14(3) . . . . ? C29 N1 C27 Cl1 -97(2) . . . . ? C30 N1 C27 Cl1 73(3) . . . . ? Zn1 Cl1 C27 O5 4.7(14) . . . . ? Zn1 Cl1 C27 N1 130.3(18) . . . . ? Zn1 Cl1 C27 C28 -131.5(14) . . . . ? C27 N1 C30 N1 -29.5(19) . . . 2 ? C29 N1 C30 N1 139(2) . . . 2 ? C51B C50A C51A C50B 0(82) . . . . ? C52 C50A C51A C50B 0(71) . . . . ? C50B C50A C51A C50B 0.0(17) 7 . . . ? C50A C50A C51A C50B 0.0(17) 7 . . . ? C51B C50A C52 C50B 0(70) . . . . ? C51A C50A C52 C50B 0(70) . . . . ? C50B C50A C52 C50B 0(3) 7 . . . ? C50A C50A C52 C50B 0(3) 7 . . . ? C50A C51A C50B C51B 0(82) . . . . ? C50A C51A C50B C52 0(2) . . . . ? C50A C51A C50B C50B 0(71) . . . 7 ? C50A C51A C50B C50A 0(71) . . . 7 ? C50A C52 C50B C51B 0(3) . . . . ? C50A C52 C50B C51A 0(3) . . . . ? C50A C52 C50B C50B 0(71) . . . 7 ? C50A C52 C50B C50A 0(71) . . . 7 ? C51A C50B C51B C50A 0(82) . . . . ? C52 C50B C51B C50A 0(71) . . . . ? C50B C50B C51B C50A 0.0(17) 7 . . . ? C50A C50B C51B C50A 0.0(17) 7 . . . ? C51A C50A C51B C50B 0(82) . . . . ? C52 C50A C51B C50B 0(71) . . . . ? C50B C50A C51B C50B 0.0(17) 7 . . . ? C50A C50A C51B C50B 0.0(17) 7 . . . ? C53C C53A C54A C53D 0.0 . . . . ? C53D C53A C54A C53D -10.1(4) 7_556 . . . ? C53C C53A C54A C53D -10.1(4) 7_556 . . . ? C53B C53A C54A C53D -2.72(8) 7_556 . . . ? C53A C53A C54A C53D -2.72(8) 7_556 . . . ? C54B C53A C54A C53D 0(54) . . . . ? C55 C53A C54A C53D 173.2 . . . . ? C53D C53A C54A C53C 0.0 . . . . ? C53D C53A C54A C53C -10.1(4) 7_556 . . . ? C53C C53A C54A C53C -10.1(4) 7_556 . . . ? C53B C53A C54A C53C -2.72(8) 7_556 . . . ? C53A C53A C54A C53C -2.72(8) 7_556 . . . ? C54B C53A C54A C53C 0(54) . . . . ? C55 C53A C54A C53C 173.2 . . . . ? C53D C53A C54A C53B 0(19) . . . . ? C53C C53A C54A C53B 0(19) . . . . ? C53D C53A C54A C53B 0(23) 7_556 . . . ? C53C C53A C54A C53B 0(23) 7_556 . . . ? C53B C53A C54A C53B 0(20) 7_556 . . . ? C53A C53A C54A C53B 0(20) 7_556 . . . ? C54B C53A C54A C53B 0(100) . . . . ? C55 C53A C54A C53B 0(52) . . . . ? C53D C53A C55 C53B 0(11) . . . . ? C53C C53A C55 C53B 0(11) . . . . ? C53D C53A C55 C53B 0(21) 7_556 . . . ? C53C C53A C55 C53B 0(21) 7_556 . . . ? C53B C53A C55 C53B 0(19) 7_556 . . . ? C53A C53A C55 C53B 0(19) 7_556 . . . ? C54B C53A C55 C53B 0(53) . . . . ? C54A C53A C55 C53B 0(53) . . . . ? C53D C53A C55 C53D -25.64(11) . . . 7_556 ? C53C C53A C55 C53D -25.64(11) . . . 7_556 ? C53C C53A C55 C53D 0.0 7_556 . . 7_556 ? C53B C53A C55 C53D -5.2 7_556 . . 7_556 ? C53A C53A C55 C53D -5.2 7_556 . . 7_556 ? C54B C53A C55 C53D 178.89(11) . . . 7_556 ? C54A C53A C55 C53D 178.89(11) . . . 7_556 ? C53D C53A C55 C53C -25.64(11) . . . 7_556 ? C53C C53A C55 C53C -25.64(11) . . . 7_556 ? C53D C53A C55 C53C 0.0 7_556 . . 7_556 ? C53B C53A C55 C53C -5.2 7_556 . . 7_556 ? C53A C53A C55 C53C -5.2 7_556 . . 7_556 ? C54B C53A C55 C53C 178.89(11) . . . 7_556 ? C54A C53A C55 C53C 178.89(11) . . . 7_556 ? C53C C54A C53B C53D 0.0 . . . . ? C53A C54A C53B C53D 0(54) . . . . ? C53D C54A C53B C53C 0.0 . . . . ? C53A C54A C53B C53C 0(54) . . . . ? C53D C54A C53B C53D -10.1(4) . . . 7_556 ? C53C C54A C53B C53D -10.1(4) . . . 7_556 ? C53A C54A C53B C53D 0(50) . . . 7_556 ? C53D C54A C53B C53C -10.1(4) . . . 7_556 ? C53C C54A C53B C53C -10.1(4) . . . 7_556 ? C53A C54A C53B C53C 0(50) . . . 7_556 ? C53D C54A C53B C53B -2.72(8) . . . 7_556 ? C53C C54A C53B C53B -2.72(8) . . . 7_556 ? C53A C54A C53B C53B 0(53) . . . 7_556 ? C53D C54A C53B C53A -2.72(8) . . . 7_556 ? C53C C54A C53B C53A -2.72(8) . . . 7_556 ? C53A C54A C53B C53A 0(53) . . . 7_556 ? C53D C54A C53B C54B 0(19) . . . . ? C53C C54A C53B C54B 0(19) . . . . ? C53A C54A C53B C54B 0(100) . . . . ? C53D C54A C53B C55 173.2 . . . . ? C53C C54A C53B C55 173.2 . . . . ? C53A C54A C53B C55 0(22) . . . . ? C53A C55 C53B C53D 0(63) . . . . ? C53D C55 C53B C53D -25.64(11) 7_556 . . . ? C53C C55 C53B C53D -25.64(11) 7_556 . . . ? C53A C55 C53B C53C 0(63) . . . . ? C53D C55 C53B C53C -25.64(11) 7_556 . . . ? C53C C55 C53B C53C -25.64(11) 7_556 . . . ? C53A C55 C53B C53D 0(52) . . . 7_556 ? C53C C55 C53B C53D 0.0 7_556 . . 7_556 ? C53A C55 C53B C53C 0(52) . . . 7_556 ? C53D C55 C53B C53C 0.0 7_556 . . 7_556 ? C53A C55 C53B C53B 0(54) . . . 7_556 ? C53D C55 C53B C53B -5.2 7_556 . . 7_556 ? C53C C55 C53B C53B -5.2 7_556 . . 7_556 ? C53A C55 C53B C53A 0(54) . . . 7_556 ? C53D C55 C53B C53A -5.2 7_556 . . 7_556 ? C53C C55 C53B C53A -5.2 7_556 . . 7_556 ? C53A C55 C53B C54B 0(21) . . . . ? C53D C55 C53B C54B 178.89(11) 7_556 . . . ? C53C C55 C53B C54B 178.89(11) 7_556 . . . ? C53A C55 C53B C54A 0(21) . . . . ? C53D C55 C53B C54A 178.89(11) 7_556 . . . ? C53C C55 C53B C54A 178.89(11) 7_556 . . . ? C53C C53A C54B C53D 0.0 . . . . ? C53D C53A C54B C53D -10.1(4) 7_556 . . . ? C53C C53A C54B C53D -10.1(4) 7_556 . . . ? C53B C53A C54B C53D -2.72(8) 7_556 . . . ? C53A C53A C54B C53D -2.72(8) 7_556 . . . ? C54A C53A C54B C53D 0(54) . . . . ? C55 C53A C54B C53D 173.2 . . . . ? C53D C53A C54B C53C 0.0 . . . . ? C53D C53A C54B C53C -10.1(4) 7_556 . . . ? C53C C53A C54B C53C -10.1(4) 7_556 . . . ? C53B C53A C54B C53C -2.72(8) 7_556 . . . ? C53A C53A C54B C53C -2.72(8) 7_556 . . . ? C54A C53A C54B C53C 0(54) . . . . ? C55 C53A C54B C53C 173.2 . . . . ? C53D C53A C54B C53B 0(19) . . . . ? C53C C53A C54B C53B 0(19) . . . . ? C53D C53A C54B C53B 0(23) 7_556 . . . ? C53C C53A C54B C53B 0(23) 7_556 . . . ? C53B C53A C54B C53B 0(20) 7_556 . . . ? C53A C53A C54B C53B 0(20) 7_556 . . . ? C54A C53A C54B C53B 0(100) . . . . ? C55 C53A C54B C53B 0(52) . . . . ? C53C C53B C54B C53D 0.0 . . . . ? C53D C53B C54B C53D -10.1(4) 7_556 . . . ? C53C C53B C54B C53D -10.1(4) 7_556 . . . ? C53B C53B C54B C53D -2.72(8) 7_556 . . . ? C53A C53B C54B C53D -2.72(8) 7_556 . . . ? C54A C53B C54B C53D 0(54) . . . . ? C55 C53B C54B C53D 173.2 . . . . ? C53D C53B C54B C53C 0.0 . . . . ? C53D C53B C54B C53C -10.1(4) 7_556 . . . ? C53C C53B C54B C53C -10.1(4) 7_556 . . . ? C53B C53B C54B C53C -2.72(8) 7_556 . . . ? C53A C53B C54B C53C -2.72(8) 7_556 . . . ? C54A C53B C54B C53C 0(54) . . . . ? C55 C53B C54B C53C 173.2 . . . . ? C53D C53B C54B C53A 0(19) . . . . ? C53C C53B C54B C53A 0(19) . . . . ? C53D C53B C54B C53A 0(23) 7_556 . . . ? C53C C53B C54B C53A 0(23) 7_556 . . . ? C53B C53B C54B C53A 0(20) 7_556 . . . ? C53A C53B C54B C53A 0(20) 7_556 . . . ? C54A C53B C54B C53A 0(100) . . . . ? C55 C53B C54B C53A 0(52) . . . . ? C53D C53B C53C C53A 0(78) . . . . ? C53D C53B C53C C53A 0(22) 7_556 . . . ? C53C C53B C53C C53A 0(22) 7_556 . . . ? C53B C53B C53C C53A 0(22) 7_556 . . . ? C53A C53B C53C C53A 0(22) 7_556 . . . ? C54B C53B C53C C53A 0(53) . . . . ? C54A C53B C53C C53A 0(53) . . . . ? C55 C53B C53C C53A 0(12) . . . . ? C53D C53B C53C C53B 0(52) . . . 7_556 ? C53D C53B C53C C53B 0.0 7_556 . . 7_556 ? C53C C53B C53C C53B 0.0 7_556 . . 7_556 ? C53A C53B C53C C53B 0.0 7_556 . . 7_556 ? C54B C53B C53C C53B -176.77(7) . . . 7_556 ? C54A C53B C53C C53B -176.77(7) . . . 7_556 ? C55 C53B C53C C53B 24.51(7) . . . 7_556 ? C53D C53B C53C C53A 0(52) . . . 7_556 ? C53D C53B C53C C53A 0.0 7_556 . . 7_556 ? C53C C53B C53C C53A 0.0 7_556 . . 7_556 ? C53B C53B C53C C53A 0.0 7_556 . . 7_556 ? C54B C53B C53C C53A -176.77(7) . . . 7_556 ? C54A C53B C53C C53A -176.77(7) . . . 7_556 ? C55 C53B C53C C53A 24.51(7) . . . 7_556 ? C53D C53B C53C C54A 0(20) . . . . ? C53D C53B C53C C54A 176.77(7) 7_556 . . . ? C53C C53B C53C C54A 176.77(7) 7_556 . . . ? C53B C53B C53C C54A 176.77(7) 7_556 . . . ? C53A C53B C53C C54A 176.77(7) 7_556 . . . ? C54B C53B C53C C54A 0.0 . . . . ? C55 C53B C53C C54A -158.7 . . . . ? C53D C53B C53C C54B 0(20) . . . . ? C53D C53B C53C C54B 176.77(7) 7_556 . . . ? C53C C53B C53C C54B 176.77(7) 7_556 . . . ? C53B C53B C53C C54B 176.77(7) 7_556 . . . ? C53A C53B C53C C54B 176.77(7) 7_556 . . . ? C54A C53B C53C C54B 0.0 . . . . ? C55 C53B C53C C54B -158.7 . . . . ? C53D C53B C53C C53D 0(52) . . . 7_556 ? C53C C53B C53C C53D 0.0 7_556 . . 7_556 ? C53B C53B C53C C53D 0.0 7_556 . . 7_556 ? C53A C53B C53C C53D 0.0 7_556 . . 7_556 ? C54B C53B C53C C53D -176.77(7) . . . 7_556 ? C54A C53B C53C C53D -176.77(7) . . . 7_556 ? C55 C53B C53C C53D 24.51(7) . . . 7_556 ? C53D C53B C53C C53C 0(52) . . . 7_556 ? C53D C53B C53C C53C 0.0 7_556 . . 7_556 ? C53B C53B C53C C53C 0.0 7_556 . . 7_556 ? C53A C53B C53C C53C 0.0 7_556 . . 7_556 ? C54B C53B C53C C53C -176.77(7) . . . 7_556 ? C54A C53B C53C C53C -176.77(7) . . . 7_556 ? C55 C53B C53C C53C 24.51(7) . . . 7_556 ? C53D C53B C53C C55 0(46) . . . 7_556 ? C53D C53B C53C C55 14.1 7_556 . . 7_556 ? C53C C53B C53C C55 14.1 7_556 . . 7_556 ? C53B C53B C53C C55 14.1 7_556 . . 7_556 ? C53A C53B C53C C55 14.1 7_556 . . 7_556 ? C54B C53B C53C C55 -162.69(8) . . . 7_556 ? C54A C53B C53C C55 -162.69(8) . . . 7_556 ? C55 C53B C53C C55 38.59(8) . . . 7_556 ? C53D C53A C53C C53B 0(78) . . . . ? C53D C53A C53C C53B 0(22) 7_556 . . . ? C53C C53A C53C C53B 0(22) 7_556 . . . ? C53B C53A C53C C53B 0(22) 7_556 . . . ? C53A C53A C53C C53B 0(22) 7_556 . . . ? C54B C53A C53C C53B 0(53) . . . . ? C54A C53A C53C C53B 0(53) . . . . ? C55 C53A C53C C53B 0(12) . . . . ? C53D C53A C53C C53B 0(52) . . . 7_556 ? C53D C53A C53C C53B 0.0 7_556 . . 7_556 ? C53C C53A C53C C53B 0.0 7_556 . . 7_556 ? C53A C53A C53C C53B 0.0 7_556 . . 7_556 ? C54B C53A C53C C53B -176.77(7) . . . 7_556 ? C54A C53A C53C C53B -176.77(7) . . . 7_556 ? C55 C53A C53C C53B 24.51(7) . . . 7_556 ? C53D C53A C53C C53A 0(52) . . . 7_556 ? C53D C53A C53C C53A 0.0 7_556 . . 7_556 ? C53C C53A C53C C53A 0.0 7_556 . . 7_556 ? C53B C53A C53C C53A 0.0 7_556 . . 7_556 ? C54B C53A C53C C53A -176.77(7) . . . 7_556 ? C54A C53A C53C C53A -176.77(7) . . . 7_556 ? C55 C53A C53C C53A 24.51(7) . . . 7_556 ? C53D C53A C53C C54A 0(20) . . . . ? C53D C53A C53C C54A 176.77(7) 7_556 . . . ? C53C C53A C53C C54A 176.77(7) 7_556 . . . ? C53B C53A C53C C54A 176.77(7) 7_556 . . . ? C53A C53A C53C C54A 176.77(7) 7_556 . . . ? C54B C53A C53C C54A 0.0 . . . . ? C55 C53A C53C C54A -158.7 . . . . ? C53D C53A C53C C54B 0(20) . . . . ? C53D C53A C53C C54B 176.77(7) 7_556 . . . ? C53C C53A C53C C54B 176.77(7) 7_556 . . . ? C53B C53A C53C C54B 176.77(7) 7_556 . . . ? C53A C53A C53C C54B 176.77(7) 7_556 . . . ? C54A C53A C53C C54B 0.0 . . . . ? C55 C53A C53C C54B -158.7 . . . . ? C53D C53A C53C C53D 0(52) . . . 7_556 ? C53C C53A C53C C53D 0.0 7_556 . . 7_556 ? C53B C53A C53C C53D 0.0 7_556 . . 7_556 ? C53A C53A C53C C53D 0.0 7_556 . . 7_556 ? C54B C53A C53C C53D -176.77(7) . . . 7_556 ? C54A C53A C53C C53D -176.77(7) . . . 7_556 ? C55 C53A C53C C53D 24.51(7) . . . 7_556 ? C53D C53A C53C C53C 0(52) . . . 7_556 ? C53D C53A C53C C53C 0.0 7_556 . . 7_556 ? C53B C53A C53C C53C 0.0 7_556 . . 7_556 ? C53A C53A C53C C53C 0.0 7_556 . . 7_556 ? C54B C53A C53C C53C -176.77(7) . . . 7_556 ? C54A C53A C53C C53C -176.77(7) . . . 7_556 ? C55 C53A C53C C53C 24.51(7) . . . 7_556 ? C53D C53A C53C C55 0(46) . . . 7_556 ? C53D C53A C53C C55 14.1 7_556 . . 7_556 ? C53C C53A C53C C55 14.1 7_556 . . 7_556 ? C53B C53A C53C C55 14.1 7_556 . . 7_556 ? C53A C53A C53C C55 14.1 7_556 . . 7_556 ? C54B C53A C53C C55 -162.69(8) . . . 7_556 ? C54A C53A C53C C55 -162.69(8) . . . 7_556 ? C55 C53A C53C C55 38.59(8) . . . 7_556 ? C53D C54A C53C C53B 0(30) . . . . ? C53A C54A C53C C53B 0.0 . . . . ? C53D C54A C53C C53A 0(30) . . . . ? C53B C54A C53C C53A 0.0 . . . . ? C53D C54A C53C C53B 0(26) . . . 7_556 ? C53A C54A C53C C53B 8.58(8) . . . 7_556 ? C53B C54A C53C C53B 8.58(8) . . . 7_556 ? C53D C54A C53C C53A 0(26) . . . 7_556 ? C53A C54A C53C C53A 8.58(8) . . . 7_556 ? C53B C54A C53C C53A 8.58(8) . . . 7_556 ? C53D C54A C53C C54B 0(100) . . . . ? C53A C54A C53C C54B 0(45) . . . . ? C53B C54A C53C C54B 0(45) . . . . ? C53D C54A C53C C53D 0(29) . . . 7_556 ? C53A C54A C53C C53D 2.57(5) . . . 7_556 ? C53B C54A C53C C53D 2.57(5) . . . 7_556 ? C53D C54A C53C C53C 0(29) . . . 7_556 ? C53A C54A C53C C53C 2.57(5) . . . 7_556 ? C53B C54A C53C C53C 2.57(5) . . . 7_556 ? C53D C54A C53C C55 0(40) . . . 7_556 ? C53A C54A C53C C55 169.64(12) . . . 7_556 ? C53B C54A C53C C55 169.64(12) . . . 7_556 ? C53D C54B C53C C53B 0(30) . . . . ? C53A C54B C53C C53B 0.0 . . . . ? C53D C54B C53C C53A 0(30) . . . . ? C53B C54B C53C C53A 0.0 . . . . ? C53D C54B C53C C53B 0(26) . . . 7_556 ? C53A C54B C53C C53B 8.58(8) . . . 7_556 ? C53B C54B C53C C53B 8.58(8) . . . 7_556 ? C53D C54B C53C C53A 0(26) . . . 7_556 ? C53A C54B C53C C53A 8.58(8) . . . 7_556 ? C53B C54B C53C C53A 8.58(8) . . . 7_556 ? C53D C54B C53C C54A 0(100) . . . . ? C53A C54B C53C C54A 0(45) . . . . ? C53B C54B C53C C54A 0(45) . . . . ? C53D C54B C53C C53D 0(29) . . . 7_556 ? C53A C54B C53C C53D 2.57(5) . . . 7_556 ? C53B C54B C53C C53D 2.57(5) . . . 7_556 ? C53D C54B C53C C53C 0(29) . . . 7_556 ? C53A C54B C53C C53C 2.57(5) . . . 7_556 ? C53B C54B C53C C53C 2.57(5) . . . 7_556 ? C53D C54B C53C C55 0(40) . . . 7_556 ? C53A C54B C53C C55 169.64(12) . . . 7_556 ? C53B C54B C53C C55 169.64(12) . . . 7_556 ? C53C C53B C53D C53A 0(78) . . . . ? C53D C53B C53D C53A 0(22) 7_556 . . . ? C53C C53B C53D C53A 0(22) 7_556 . . . ? C53B C53B C53D C53A 0(22) 7_556 . . . ? C53A C53B C53D C53A 0(22) 7_556 . . . ? C54B C53B C53D C53A 0(53) . . . . ? C54A C53B C53D C53A 0(53) . . . . ? C55 C53B C53D C53A 0(12) . . . . ? C53C C53B C53D C53B 0(52) . . . 7_556 ? C53D C53B C53D C53B 0.0 7_556 . . 7_556 ? C53C C53B C53D C53B 0.0 7_556 . . 7_556 ? C53A C53B C53D C53B 0.0 7_556 . . 7_556 ? C54B C53B C53D C53B -176.77(7) . . . 7_556 ? C54A C53B C53D C53B -176.77(7) . . . 7_556 ? C55 C53B C53D C53B 24.51(7) . . . 7_556 ? C53C C53B C53D C53A 0(52) . . . 7_556 ? C53D C53B C53D C53A 0.0 7_556 . . 7_556 ? C53C C53B C53D C53A 0.0 7_556 . . 7_556 ? C53B C53B C53D C53A 0.0 7_556 . . 7_556 ? C54B C53B C53D C53A -176.77(7) . . . 7_556 ? C54A C53B C53D C53A -176.77(7) . . . 7_556 ? C55 C53B C53D C53A 24.51(7) . . . 7_556 ? C53C C53B C53D C54A 0(20) . . . . ? C53D C53B C53D C54A 176.77(7) 7_556 . . . ? C53C C53B C53D C54A 176.77(7) 7_556 . . . ? C53B C53B C53D C54A 176.77(7) 7_556 . . . ? C53A C53B C53D C54A 176.77(7) 7_556 . . . ? C54B C53B C53D C54A 0.0 . . . . ? C55 C53B C53D C54A -158.7 . . . . ? C53C C53B C53D C54B 0(20) . . . . ? C53D C53B C53D C54B 176.77(7) 7_556 . . . ? C53C C53B C53D C54B 176.77(7) 7_556 . . . ? C53B C53B C53D C54B 176.77(7) 7_556 . . . ? C53A C53B C53D C54B 176.77(7) 7_556 . . . ? C54A C53B C53D C54B 0.0 . . . . ? C55 C53B C53D C54B -158.7 . . . . ? C53C C53B C53D C53D 0(52) . . . 7_556 ? C53C C53B C53D C53D 0.0 7_556 . . 7_556 ? C53B C53B C53D C53D 0.0 7_556 . . 7_556 ? C53A C53B C53D C53D 0.0 7_556 . . 7_556 ? C54B C53B C53D C53D -176.77(7) . . . 7_556 ? C54A C53B C53D C53D -176.77(7) . . . 7_556 ? C55 C53B C53D C53D 24.51(7) . . . 7_556 ? C53C C53B C53D C53C 0(52) . . . 7_556 ? C53D C53B C53D C53C 0.0 7_556 . . 7_556 ? C53B C53B C53D C53C 0.0 7_556 . . 7_556 ? C53A C53B C53D C53C 0.0 7_556 . . 7_556 ? C54B C53B C53D C53C -176.77(7) . . . 7_556 ? C54A C53B C53D C53C -176.77(7) . . . 7_556 ? C55 C53B C53D C53C 24.51(7) . . . 7_556 ? C53C C53B C53D C55 0(46) . . . 7_556 ? C53D C53B C53D C55 14.1 7_556 . . 7_556 ? C53C C53B C53D C55 14.1 7_556 . . 7_556 ? C53B C53B C53D C55 14.1 7_556 . . 7_556 ? C53A C53B C53D C55 14.1 7_556 . . 7_556 ? C54B C53B C53D C55 -162.69(8) . . . 7_556 ? C54A C53B C53D C55 -162.69(8) . . . 7_556 ? C55 C53B C53D C55 38.59(8) . . . 7_556 ? C53C C53A C53D C53B 0(78) . . . . ? C53D C53A C53D C53B 0(22) 7_556 . . . ? C53C C53A C53D C53B 0(22) 7_556 . . . ? C53B C53A C53D C53B 0(22) 7_556 . . . ? C53A C53A C53D C53B 0(22) 7_556 . . . ? C54B C53A C53D C53B 0(53) . . . . ? C54A C53A C53D C53B 0(53) . . . . ? C55 C53A C53D C53B 0(12) . . . . ? C53C C53A C53D C53B 0(52) . . . 7_556 ? C53D C53A C53D C53B 0.0 7_556 . . 7_556 ? C53C C53A C53D C53B 0.0 7_556 . . 7_556 ? C53A C53A C53D C53B 0.0 7_556 . . 7_556 ? C54B C53A C53D C53B -176.77(7) . . . 7_556 ? C54A C53A C53D C53B -176.77(7) . . . 7_556 ? C55 C53A C53D C53B 24.51(7) . . . 7_556 ? C53C C53A C53D C53A 0(52) . . . 7_556 ? C53D C53A C53D C53A 0.0 7_556 . . 7_556 ? C53C C53A C53D C53A 0.0 7_556 . . 7_556 ? C53B C53A C53D C53A 0.0 7_556 . . 7_556 ? C54B C53A C53D C53A -176.77(7) . . . 7_556 ? C54A C53A C53D C53A -176.77(7) . . . 7_556 ? C55 C53A C53D C53A 24.51(7) . . . 7_556 ? C53C C53A C53D C54A 0(20) . . . . ? C53D C53A C53D C54A 176.77(7) 7_556 . . . ? C53C C53A C53D C54A 176.77(7) 7_556 . . . ? C53B C53A C53D C54A 176.77(7) 7_556 . . . ? C53A C53A C53D C54A 176.77(7) 7_556 . . . ? C54B C53A C53D C54A 0.0 . . . . ? C55 C53A C53D C54A -158.7 . . . . ? C53C C53A C53D C54B 0(20) . . . . ? C53D C53A C53D C54B 176.77(7) 7_556 . . . ? C53C C53A C53D C54B 176.77(7) 7_556 . . . ? C53B C53A C53D C54B 176.77(7) 7_556 . . . ? C53A C53A C53D C54B 176.77(7) 7_556 . . . ? C54A C53A C53D C54B 0.0 . . . . ? C55 C53A C53D C54B -158.7 . . . . ? C53C C53A C53D C53D 0(52) . . . 7_556 ? C53C C53A C53D C53D 0.0 7_556 . . 7_556 ? C53B C53A C53D C53D 0.0 7_556 . . 7_556 ? C53A C53A C53D C53D 0.0 7_556 . . 7_556 ? C54B C53A C53D C53D -176.77(7) . . . 7_556 ? C54A C53A C53D C53D -176.77(7) . . . 7_556 ? C55 C53A C53D C53D 24.51(7) . . . 7_556 ? C53C C53A C53D C53C 0(52) . . . 7_556 ? C53D C53A C53D C53C 0.0 7_556 . . 7_556 ? C53B C53A C53D C53C 0.0 7_556 . . 7_556 ? C53A C53A C53D C53C 0.0 7_556 . . 7_556 ? C54B C53A C53D C53C -176.77(7) . . . 7_556 ? C54A C53A C53D C53C -176.77(7) . . . 7_556 ? C55 C53A C53D C53C 24.51(7) . . . 7_556 ? C53C C53A C53D C55 0(46) . . . 7_556 ? C53D C53A C53D C55 14.1 7_556 . . 7_556 ? C53C C53A C53D C55 14.1 7_556 . . 7_556 ? C53B C53A C53D C55 14.1 7_556 . . 7_556 ? C53A C53A C53D C55 14.1 7_556 . . 7_556 ? C54B C53A C53D C55 -162.69(8) . . . 7_556 ? C54A C53A C53D C55 -162.69(8) . . . 7_556 ? C55 C53A C53D C55 38.59(8) . . . 7_556 ? C53C C54A C53D C53B 0(30) . . . . ? C53A C54A C53D C53B 0.0 . . . . ? C53C C54A C53D C53A 0(30) . . . . ? C53B C54A C53D C53A 0.0 . . . . ? C53C C54A C53D C53B 0(26) . . . 7_556 ? C53A C54A C53D C53B 8.58(8) . . . 7_556 ? C53B C54A C53D C53B 8.58(8) . . . 7_556 ? C53C C54A C53D C53A 0(26) . . . 7_556 ? C53A C54A C53D C53A 8.58(8) . . . 7_556 ? C53B C54A C53D C53A 8.58(8) . . . 7_556 ? C53C C54A C53D C54B 0(100) . . . . ? C53A C54A C53D C54B 0(45) . . . . ? C53B C54A C53D C54B 0(45) . . . . ? C53C C54A C53D C53D 0(29) . . . 7_556 ? C53A C54A C53D C53D 2.57(5) . . . 7_556 ? C53B C54A C53D C53D 2.57(5) . . . 7_556 ? C53C C54A C53D C53C 0(29) . . . 7_556 ? C53A C54A C53D C53C 2.57(5) . . . 7_556 ? C53B C54A C53D C53C 2.57(5) . . . 7_556 ? C53C C54A C53D C55 0(40) . . . 7_556 ? C53A C54A C53D C55 169.64(12) . . . 7_556 ? C53B C54A C53D C55 169.64(12) . . . 7_556 ? C53C C54B C53D C53B 0(30) . . . . ? C53A C54B C53D C53B 0.0 . . . . ? C53C C54B C53D C53A 0(30) . . . . ? C53B C54B C53D C53A 0.0 . . . . ? C53C C54B C53D C53B 0(26) . . . 7_556 ? C53A C54B C53D C53B 8.58(8) . . . 7_556 ? C53B C54B C53D C53B 8.58(8) . . . 7_556 ? C53C C54B C53D C53A 0(26) . . . 7_556 ? C53A C54B C53D C53A 8.58(8) . . . 7_556 ? C53B C54B C53D C53A 8.58(8) . . . 7_556 ? C53C C54B C53D C54A 0(100) . . . . ? C53A C54B C53D C54A 0(45) . . . . ? C53B C54B C53D C54A 0(45) . . . . ? C53C C54B C53D C53D 0(29) . . . 7_556 ? C53A C54B C53D C53D 2.57(5) . . . 7_556 ? C53B C54B C53D C53D 2.57(5) . . . 7_556 ? C53C C54B C53D C53C 0(29) . . . 7_556 ? C53A C54B C53D C53C 2.57(5) . . . 7_556 ? C53B C54B C53D C53C 2.57(5) . . . 7_556 ? C53C C54B C53D C55 0(40) . . . 7_556 ? C53A C54B C53D C55 169.64(12) . . . 7_556 ? C53B C54B C53D C55 169.64(12) . . . 7_556 ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.51 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.789 _refine_diff_density_min -0.832 _refine_diff_density_rms 0.148 _database_code_depnum_ccdc_archive 'CCDC 935835'