# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_11m_naree4_0f _database_code_depnum_ccdc_archive 'CCDC 922431' #TrackingRef '11m_naree4_0f.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_absolute_configuration rmad _chemical_formula_moiety ; C70 H95 Co N13 O14 P, C3 H6 O, 15(H2 O) ; _chemical_formula_sum 'C73 H131 Co N13 O30 P' _chemical_formula_weight 1760.81 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P2(1)2(1)2(1) _symmetry_space_group_name_Hall 'P 2ac 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 15.7783(7) _cell_length_b 22.3400(9) _cell_length_c 25.1607(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 8868.8(7) _cell_formula_units_Z 4 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 7173 _cell_measurement_theta_min 2.23 _cell_measurement_theta_max 26.35 _exptl_crystal_description needle _exptl_crystal_colour red _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.319 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3768 _exptl_absorpt_coefficient_mu 0.296 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 47932 _diffrn_reflns_av_R_equivalents 0.0884 _diffrn_reflns_av_unetI/netI 0.1172 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 26.00 _reflns_number_total 17377 _reflns_number_gt 9586 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. Oxygen O15 on the ribose group was found to be disordered and refined over two positions with the aid of SADI, DELU and SIMU restraints. The final occupancies for O15A and O15B were 0.928(12) and 0.072(12) respectively. The acetone molecule was refined isotropically with FLAT, DFIX, DELU and SIMU being used in the final refinements to restrain the molecule to a reasonable geometry. ; _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^)+(0.1786P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.07(3) _refine_ls_number_reflns 17377 _refine_ls_number_parameters 1052 _refine_ls_number_restraints 59 _refine_ls_R_factor_all 0.1631 _refine_ls_R_factor_gt 0.0954 _refine_ls_wR_factor_ref 0.2898 _refine_ls_wR_factor_gt 0.2504 _refine_ls_goodness_of_fit_ref 0.992 _refine_ls_restrained_S_all 0.993 _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 C1 C 0.1623(4) 0.6760(3) 0.2812(3) 0.0426(18) Uani 1 1 d . . . C2 C 0.0659(5) 0.6916(4) 0.2718(4) 0.052(2) Uani 1 1 d . . . C3 C 0.0236(5) 0.6272(4) 0.2777(3) 0.051(2) Uani 1 1 d . . . H3 H -0.0263 0.6242 0.2534 0.061 Uiso 1 1 calc R . . C4 C 0.0953(4) 0.5885(4) 0.2567(3) 0.0430(16) Uani 1 1 d . . . C5 C 0.0818(4) 0.5288(4) 0.2370(3) 0.0444(17) Uani 1 1 d . . . C6 C 0.1484(4) 0.4922(4) 0.2273(3) 0.049(2) Uani 1 1 d . . . C7 C 0.1461(5) 0.4271(4) 0.2050(3) 0.050(2) Uani 1 1 d . . . C8 C 0.2335(5) 0.4029(3) 0.2227(3) 0.0488(19) Uani 1 1 d . . . H8 H 0.2571 0.3764 0.1943 0.059 Uiso 1 1 calc R . . C9 C 0.2843(5) 0.4603(4) 0.2251(3) 0.0506(19) Uani 1 1 d . . . C10 C 0.3697(5) 0.4613(4) 0.2235(4) 0.054(2) Uani 1 1 d . . . H10 H 0.3972 0.4238 0.2193 0.065 Uiso 1 1 calc R . . C11 C 0.4228(5) 0.5117(4) 0.2275(3) 0.048(2) Uani 1 1 d . . . C12 C 0.5163(5) 0.5068(4) 0.2307(4) 0.051(2) Uani 1 1 d . . . C13 C 0.5450(4) 0.5744(3) 0.2330(4) 0.0480(19) Uani 1 1 d . . . H13 H 0.5780 0.5837 0.2001 0.058 Uiso 1 1 calc R . . C14 C 0.4597(4) 0.6079(3) 0.2304(3) 0.0437(18) Uani 1 1 d . . . C15 C 0.4549(4) 0.6696(4) 0.2294(3) 0.0462(19) Uani 1 1 d . . . C16 C 0.3739(4) 0.6988(3) 0.2381(3) 0.0445(17) Uani 1 1 d . . . C17 C 0.3584(4) 0.7676(4) 0.2417(3) 0.0477(17) Uani 1 1 d U . . C18 C 0.2701(4) 0.7677(3) 0.2683(4) 0.0485(18) Uani 1 1 d . . . H18 H 0.2787 0.7633 0.3075 0.058 Uiso 1 1 calc R . . C19 C 0.2293(4) 0.7099(3) 0.2479(3) 0.0463(18) Uani 1 1 d . . . H19 H 0.2064 0.7170 0.2114 0.056 Uiso 1 1 calc R . . C20 C 0.1865(5) 0.6771(4) 0.3390(4) 0.050(2) Uani 1 1 d . . . H20A H 0.1515 0.6484 0.3586 0.075 Uiso 1 1 calc R . . H20B H 0.1774 0.7174 0.3533 0.075 Uiso 1 1 calc R . . H20C H 0.2464 0.6663 0.3427 0.075 Uiso 1 1 calc R . . C21 C 0.0233(5) 0.7371(4) 0.3074(4) 0.058(2) Uani 1 1 d . . . H21A H -0.0370 0.7398 0.2983 0.086 Uiso 1 1 calc R . . H21B H 0.0501 0.7763 0.3024 0.086 Uiso 1 1 calc R . . H21C H 0.0293 0.7248 0.3446 0.086 Uiso 1 1 calc R . . C22 C 0.0530(5) 0.7109(4) 0.2123(3) 0.052(2) Uani 1 1 d . . . H22A H 0.0782 0.7512 0.2079 0.063 Uiso 1 1 calc R . . H22B H 0.0861 0.6831 0.1898 0.063 Uiso 1 1 calc R . . C23 C -0.0350(5) 0.7131(5) 0.1907(4) 0.057(2) Uani 1 1 d . . . C24 C -0.0024(5) 0.6067(5) 0.3347(4) 0.069(3) Uani 1 1 d . . . H24A H 0.0166 0.5648 0.3395 0.083 Uiso 1 1 calc R . . H24B H 0.0290 0.6316 0.3607 0.083 Uiso 1 1 calc R . . C25 C -0.0931(6) 0.6098(6) 0.3479(5) 0.093(4) Uani 1 1 d . . . H25A H -0.1093 0.6524 0.3519 0.111 Uiso 1 1 calc R . . H25B H -0.1260 0.5932 0.3178 0.111 Uiso 1 1 calc R . . C26 C -0.1168(6) 0.5779(6) 0.3962(5) 0.079(3) Uani 1 1 d . . . C27 C -0.0106(5) 0.5095(4) 0.2274(4) 0.063(2) Uani 1 1 d . . . H27A H -0.0119 0.4768 0.2014 0.095 Uiso 1 1 calc R . . H27B H -0.0430 0.5436 0.2137 0.095 Uiso 1 1 calc R . . H27C H -0.0356 0.4959 0.2609 0.095 Uiso 1 1 calc R . . C28 C 0.1388(6) 0.4331(4) 0.1429(4) 0.056(2) Uani 1 1 d . . . H28A H 0.0860 0.4549 0.1339 0.067 Uiso 1 1 calc R . . H28B H 0.1872 0.4568 0.1294 0.067 Uiso 1 1 calc R . . C29 C 0.1379(5) 0.3738(5) 0.1166(4) 0.063(3) Uani 1 1 d . . . C30 C 0.0717(5) 0.3880(4) 0.2253(4) 0.053(2) Uani 1 1 d . . . H30A H 0.0199 0.3984 0.2059 0.079 Uiso 1 1 calc R . . H30B H 0.0632 0.3952 0.2633 0.079 Uiso 1 1 calc R . . H30C H 0.0850 0.3457 0.2195 0.079 Uiso 1 1 calc R . . C31 C 0.2319(5) 0.3696(3) 0.2745(3) 0.0480(19) Uani 1 1 d . . . H31A H 0.1995 0.3939 0.3004 0.058 Uiso 1 1 calc R . . H31B H 0.2000 0.3320 0.2690 0.058 Uiso 1 1 calc R . . C32 C 0.3146(5) 0.3542(4) 0.2990(4) 0.058(2) Uani 1 1 d U . . H32A H 0.3432 0.3916 0.3101 0.070 Uiso 1 1 calc R . . H32B H 0.3507 0.3347 0.2719 0.070 Uiso 1 1 calc R . . C33 C 0.3068(5) 0.3127(5) 0.3473(4) 0.065(2) Uani 1 1 d U . . C34 C 0.5387(6) 0.4711(4) 0.2809(4) 0.069(3) Uani 1 1 d . . . H34A H 0.5163 0.4919 0.3122 0.103 Uiso 1 1 calc R . . H34B H 0.6004 0.4676 0.2839 0.103 Uiso 1 1 calc R . . H34C H 0.5136 0.4311 0.2787 0.103 Uiso 1 1 calc R . . C35 C 0.5552(6) 0.4756(5) 0.1807(4) 0.069(3) Uani 1 1 d . . . H35A H 0.5376 0.4335 0.1798 0.104 Uiso 1 1 calc R . . H35B H 0.6172 0.4779 0.1824 0.104 Uiso 1 1 calc R . . H35C H 0.5352 0.4958 0.1485 0.104 Uiso 1 1 calc R . . C36 C 0.5975(5) 0.5933(4) 0.2814(4) 0.063(2) Uani 1 1 d . . . H36A H 0.5698 0.5774 0.3138 0.076 Uiso 1 1 calc R . . H36B H 0.5966 0.6375 0.2838 0.076 Uiso 1 1 calc R . . C37 C 0.6924(5) 0.5718(4) 0.2810(4) 0.067(3) Uani 1 1 d . . . H37A H 0.7223 0.5894 0.3119 0.080 Uiso 1 1 calc R . . H37B H 0.6941 0.5277 0.2847 0.080 Uiso 1 1 calc R . . C38 C 0.7365(4) 0.5888(4) 0.2326(5) 0.068(3) Uani 1 1 d . . . C39 C 0.5321(5) 0.7059(4) 0.2157(4) 0.061(2) Uani 1 1 d . . . H39A H 0.5181 0.7340 0.1871 0.092 Uiso 1 1 calc R . . H39B H 0.5775 0.6791 0.2039 0.092 Uiso 1 1 calc R . . H39C H 0.5508 0.7282 0.2471 0.092 Uiso 1 1 calc R . . C40 C 0.3554(6) 0.7941(4) 0.1864(4) 0.064(2) Uani 1 1 d . . . H40A H 0.3460 0.8373 0.1889 0.096 Uiso 1 1 calc R . . H40B H 0.3090 0.7757 0.1664 0.096 Uiso 1 1 calc R . . H40C H 0.4092 0.7864 0.1682 0.096 Uiso 1 1 calc R . . C41 C 0.2152(5) 0.8239(3) 0.2590(4) 0.057(2) Uani 1 1 d . . . H41A H 0.2201 0.8357 0.2212 0.069 Uiso 1 1 calc R . . H41B H 0.1551 0.8134 0.2656 0.069 Uiso 1 1 calc R . . C42 C 0.2376(5) 0.8765(4) 0.2926(4) 0.052(2) Uani 1 1 d . . . C43 C 0.4251(5) 0.8028(4) 0.2746(3) 0.0491(19) Uani 1 1 d U . . H43A H 0.4772 0.8061 0.2528 0.059 Uiso 1 1 calc R . . H43B H 0.4032 0.8439 0.2798 0.059 Uiso 1 1 calc R . . C44 C 0.4503(5) 0.7787(4) 0.3284(3) 0.056(2) Uani 1 1 d . . . H44A H 0.4627 0.7354 0.3256 0.067 Uiso 1 1 calc R . . H44B H 0.4030 0.7840 0.3538 0.067 Uiso 1 1 calc R . . C45 C 0.5294(5) 0.8119(4) 0.3490(3) 0.051(2) Uani 1 1 d . . . C46 C 0.5852(5) 0.8778(4) 0.4182(4) 0.056(2) Uani 1 1 d . . . H46A H 0.5628 0.9173 0.4290 0.067 Uiso 1 1 calc R . . H46B H 0.6307 0.8847 0.3918 0.067 Uiso 1 1 calc R . . C47 C 0.6221(6) 0.8480(4) 0.4653(4) 0.056(2) Uani 1 1 d . . . H47 H 0.6521 0.8106 0.4543 0.067 Uiso 1 1 calc R . . C48 C 0.6826(6) 0.8885(5) 0.4951(4) 0.073(3) Uani 1 1 d . . . H48A H 0.7308 0.8983 0.4721 0.109 Uiso 1 1 calc R . . H48B H 0.7029 0.8680 0.5270 0.109 Uiso 1 1 calc R . . H48C H 0.6531 0.9254 0.5052 0.109 Uiso 1 1 calc R . . C49 C 0.5131(5) 0.6688(4) 0.4706(4) 0.049(2) Uani 1 1 d . . . H49 H 0.5293 0.6538 0.5067 0.059 Uiso 1 1 calc R . . C50 C 0.4266(5) 0.6448(4) 0.4565(3) 0.0463(19) Uani 1 1 d . . . H50 H 0.3900 0.6404 0.4887 0.056 Uiso 1 1 calc R . . C51 C 0.4483(4) 0.5856(4) 0.4331(3) 0.052(2) Uani 1 1 d . A . H51 H 0.4535 0.5557 0.4626 0.063 Uiso 1 1 calc R . . C52 C 0.5712(5) 0.6399(5) 0.4290(4) 0.064(2) Uani 1 1 d D A . H52 H 0.5817 0.6695 0.3999 0.076 Uiso 1 1 calc R . . C53 C 0.6557(7) 0.6193(5) 0.4510(5) 0.076(3) Uani 1 1 d DU . . H53A H 0.6895 0.6007 0.4222 0.091 Uiso 0.928(12) 1 calc PR A 1 H53B H 0.6876 0.6541 0.4647 0.091 Uiso 0.928(12) 1 calc PR A 1 H53C H 0.6535 0.5791 0.4655 0.091 Uiso 0.072(12) 1 d PR A 2 H53D H 0.6786 0.6468 0.4771 0.091 Uiso 0.072(12) 1 d PR A 2 C54 C 0.3717(4) 0.5886(4) 0.3475(3) 0.0442(18) Uani 1 1 d . . . H54 H 0.4074 0.6183 0.3322 0.053 Uiso 1 1 calc R . . C55 C 0.1932(5) 0.4941(4) 0.3599(3) 0.0464(19) Uani 1 1 d . . . H55 H 0.1533 0.4991 0.3320 0.056 Uiso 1 1 calc R . . C56 C 0.1787(5) 0.4545(4) 0.4002(4) 0.057(2) Uani 1 1 d . . . C57 C 0.2378(6) 0.4467(5) 0.4428(4) 0.065(2) Uani 1 1 d . . . C58 C 0.3073(5) 0.4834(4) 0.4452(3) 0.053(2) Uani 1 1 d . . . H58 H 0.3449 0.4815 0.4747 0.064 Uiso 1 1 calc R . . C59 C 0.3221(4) 0.5234(4) 0.4038(3) 0.0429(18) Uani 1 1 d . . . C60 C 0.2692(5) 0.5273(4) 0.3609(3) 0.0456(18) Uani 1 1 d . . . C61 C 0.0973(6) 0.4171(5) 0.4006(4) 0.075(3) Uani 1 1 d . . . H61A H 0.1114 0.3749 0.3944 0.112 Uiso 1 1 calc R . . H61B H 0.0593 0.4312 0.3724 0.112 Uiso 1 1 calc R . . H61C H 0.0692 0.4212 0.4351 0.112 Uiso 1 1 calc R . . C62 C 0.2251(8) 0.3988(5) 0.4841(4) 0.085(3) Uani 1 1 d . . . H62A H 0.1728 0.4068 0.5038 0.128 Uiso 1 1 calc R . . H62B H 0.2733 0.3988 0.5086 0.128 Uiso 1 1 calc R . . H62C H 0.2210 0.3597 0.4666 0.128 Uiso 1 1 calc R . . C63 C 0.2609(5) 0.5980(4) 0.1607(3) 0.0483(19) Uani 1 1 d . . . C64 C 0.1843(5) 0.5965(4) 0.1383(3) 0.056(2) Uani 1 1 d . . . H64A H 0.1786 0.6012 0.1010 0.068 Uiso 1 1 calc R . . H64B H 0.1354 0.5908 0.1598 0.068 Uiso 1 1 calc R . . C65 C 0.3355(3) 0.6069(3) 0.1270(2) 0.057(2) Uani 1 1 d GU . . C66 C 0.3845(5) 0.5587(3) 0.1105(3) 0.101(4) Uani 1 1 d G . . H66 H 0.3692 0.5192 0.1206 0.121 Uiso 1 1 calc R . . C67 C 0.4559(5) 0.5683(4) 0.0793(3) 0.138(5) Uani 1 1 d GU . . H67 H 0.4894 0.5353 0.0681 0.165 Uiso 1 1 calc R . . C68 C 0.4783(4) 0.6261(5) 0.0646(3) 0.137(5) Uani 1 1 d GU . . H68 H 0.5271 0.6327 0.0432 0.165 Uiso 1 1 calc R . . C69 C 0.4293(5) 0.6744(4) 0.0810(3) 0.134(5) Uani 1 1 d GU . . H69 H 0.4445 0.7139 0.0709 0.161 Uiso 1 1 calc R . . C70 C 0.3578(5) 0.6648(3) 0.1122(3) 0.085(3) Uani 1 1 d GU . . H70 H 0.3243 0.6978 0.1235 0.102 Uiso 1 1 calc R . . N1 N 0.1673(3) 0.6149(3) 0.2592(3) 0.0422(14) Uani 1 1 d . . . N2 N 0.2318(4) 0.5088(3) 0.2321(3) 0.0471(15) Uani 1 1 d . . . N3 N 0.3936(3) 0.5683(3) 0.2309(3) 0.0439(15) Uani 1 1 d . . . N4 N 0.3034(3) 0.6693(3) 0.2444(3) 0.0423(14) Uani 1 1 d . . . N5 N -0.0710(5) 0.7660(4) 0.1856(3) 0.070(2) Uani 1 1 d . . . H5A H -0.1223 0.7689 0.1722 0.084 Uiso 1 1 calc R . . H5B H -0.0436 0.7984 0.1956 0.084 Uiso 1 1 calc R . . N6 N -0.0988(6) 0.6049(5) 0.4420(4) 0.096(3) Uani 1 1 d . . . H6A H -0.1114 0.5873 0.4723 0.115 Uiso 1 1 calc R . . H6B H -0.0742 0.6402 0.4419 0.115 Uiso 1 1 calc R . . N7 N 0.0645(5) 0.3521(4) 0.1032(3) 0.068(2) Uani 1 1 d . . . H7A H 0.0614 0.3172 0.0872 0.081 Uiso 1 1 calc R . . H7B H 0.0179 0.3723 0.1102 0.081 Uiso 1 1 calc R . . N8 N 0.3690(5) 0.3137(4) 0.3823(3) 0.073(2) Uani 1 1 d U . . H8A H 0.3679 0.2895 0.4099 0.088 Uiso 1 1 calc R . . H8B H 0.4116 0.3387 0.3782 0.088 Uiso 1 1 calc R . . N9 N 0.7581(5) 0.6478(4) 0.2272(4) 0.085(3) Uani 1 1 d . . . H9A H 0.7843 0.6602 0.1983 0.102 Uiso 1 1 calc R . . H9B H 0.7459 0.6735 0.2527 0.102 Uiso 1 1 calc R . . N10 N 0.2255(5) 0.9303(3) 0.2704(4) 0.067(2) Uani 1 1 d . . . H10A H 0.2335 0.9630 0.2892 0.080 Uiso 1 1 calc R . . H10B H 0.2097 0.9329 0.2369 0.080 Uiso 1 1 calc R . . N11 N 0.5178(4) 0.8440(3) 0.3932(3) 0.0555(18) Uani 1 1 d . . . H11 H 0.4671 0.8446 0.4077 0.067 Uiso 1 1 calc R . . N12 N 0.3869(4) 0.5634(3) 0.3946(3) 0.0469(16) Uani 1 1 d . . . N13 N 0.3024(4) 0.5685(3) 0.3241(3) 0.0407(14) Uani 1 1 d . . . O1 O -0.0739(4) 0.6674(3) 0.1765(3) 0.0748(19) Uani 1 1 d . . . O2 O -0.1512(6) 0.5285(4) 0.3999(4) 0.114(3) Uani 1 1 d . . . O3 O 0.2042(5) 0.3486(5) 0.1083(4) 0.113(3) Uani 1 1 d . . . O4 O 0.2462(4) 0.2790(3) 0.3511(3) 0.079(2) Uani 1 1 d . . . O5 O 0.7546(4) 0.5530(3) 0.1956(4) 0.086(2) Uani 1 1 d . . . O6 O 0.2598(4) 0.8717(3) 0.3393(3) 0.0634(16) Uani 1 1 d . . . O7 O 0.5957(3) 0.8087(3) 0.3243(3) 0.0635(16) Uani 1 1 d . . . O8 O 0.5517(3) 0.8332(3) 0.5004(2) 0.0539(14) Uani 1 1 d . . . O9 O 0.6179(4) 0.7436(3) 0.5476(3) 0.0695(18) Uani 1 1 d . . . O10 O 0.4649(5) 0.7699(3) 0.5574(3) 0.079(2) Uani 1 1 d . . . O11 O 0.5191(4) 0.7319(2) 0.4700(3) 0.0604(15) Uani 1 1 d . . . O13 O 0.5273(3) 0.5912(3) 0.4081(2) 0.0559(14) Uani 1 1 d . . . O14 O 0.3872(3) 0.6812(3) 0.4169(2) 0.0547(14) Uani 1 1 d . . . H14 H 0.3705 0.7133 0.4307 0.082 Uiso 1 1 calc R . . O15A O 0.6429(5) 0.5760(3) 0.4936(3) 0.081(2) Uani 0.928(12) 1 d PDU A 1 H15A H 0.6368 0.5950 0.5272 0.121 Uiso 0.928(12) 1 d PR A 1 O15B O 0.7180(19) 0.615(4) 0.4082(15) 0.081(2) Uani 0.072(12) 1 d PD A 2 H15B H 0.7614 0.5858 0.4068 0.121 Uiso 0.072(12) 1 d PR A 2 P1 P 0.53966(14) 0.76765(10) 0.52339(10) 0.0521(5) Uani 1 1 d . . . Co1 Co 0.27619(5) 0.58768(5) 0.23924(4) 0.0418(3) Uani 1 1 d . . . O1W O 0.7867(4) 0.7372(3) 0.5324(3) 0.0667(16) Uani 1 1 d . . . H1WA H 0.7272 0.7394 0.5379 0.100 Uiso 1 1 d R . . H1WB H 0.7906 0.7368 0.4947 0.100 Uiso 1 1 d R . . O2W O 0.3520(4) 0.8727(4) 0.4357(3) 0.084(2) Uani 1 1 d . . . H2WA H 0.3298 0.8353 0.4469 0.125 Uiso 1 1 d R . . H2WB H 0.3211 0.8724 0.4033 0.125 Uiso 1 1 d R . . O3W O 0.1245(4) 0.8684(4) 0.4092(3) 0.082(2) Uani 1 1 d . . . H3WA H 0.1710 0.8695 0.3853 0.123 Uiso 1 1 d R . . H3WB H 0.1220 0.8295 0.4245 0.123 Uiso 1 1 d R . . O4W O 0.2033(5) 0.2361(4) 0.0755(4) 0.102(3) Uani 1 1 d . . . H4WA H 0.2038 0.2765 0.0872 0.152 Uiso 1 1 d R . . H4WB H 0.1440 0.2339 0.0689 0.152 Uiso 1 1 d R . . O5W O 0.7196(5) 0.7201(4) 0.3183(4) 0.109(3) Uani 1 1 d . . . H5WA H 0.6774 0.7504 0.3199 0.163 Uiso 1 1 d R . . H5WB H 0.7448 0.7254 0.3522 0.163 Uiso 1 1 d R . . O6W O 0.2905(7) 0.2039(4) 0.4362(4) 0.127(3) Uani 1 1 d . . . H6WA H 0.2756 0.2295 0.4075 0.191 Uiso 1 1 d R . . H6WB H 0.2803 0.1631 0.4280 0.191 Uiso 1 1 d R . . O7W O 0.8066(6) 0.4336(4) 0.3412(4) 0.117(3) Uani 1 1 d . . . H7WA H 0.8217 0.4678 0.3615 0.176 Uiso 1 1 d R . . H7WB H 0.7674 0.4191 0.3667 0.176 Uiso 1 1 d R . . O8W O 0.7401(11) 0.5801(5) 0.0890(5) 0.179(6) Uani 1 1 d . . . H8WA H 0.7451 0.5707 0.1257 0.269 Uiso 1 1 d R . . H8WB H 0.7416 0.5595 0.0559 0.269 Uiso 1 1 d R . . O9W O 0.5127(7) 0.3925(8) 0.4052(5) 0.178(6) Uani 1 1 d . . . H9WA H 0.5722 0.3911 0.4098 0.268 Uiso 1 1 d R . . H9WB H 0.5137 0.4166 0.4363 0.268 Uiso 1 1 d R . . O10W O 0.9332(7) 0.3518(5) 0.3379(5) 0.139(4) Uani 1 1 d . . . H10C H 0.8888 0.3804 0.3391 0.209 Uiso 1 1 d R . . H10D H 0.9353 0.3262 0.3680 0.209 Uiso 1 1 d R . . O11W O 0.6882(6) 0.3905(6) 0.4172(6) 0.155(5) Uani 1 1 d . . . H11A H 0.7098 0.4214 0.4398 0.233 Uiso 1 1 d R . . H11B H 0.7133 0.3542 0.4295 0.233 Uiso 1 1 d R . . O12W O 0.7552(8) 0.4840(5) 0.4876(6) 0.075(6) Uani 0.50(2) 1 d P B 1 H12A H 0.7866 0.4990 0.4581 0.113 Uiso 0.50(2) 1 d PR B 1 H12B H 0.7162 0.5162 0.4897 0.113 Uiso 0.50(2) 1 d PR B 1 O12V O 0.8162(17) 0.5159(12) 0.5275(11) 0.152(11) Uiso 0.50(2) 1 d P B 2 H12C H 0.8261 0.5200 0.4906 0.228 Uiso 0.50(2) 1 d PR B 2 H12D H 0.8289 0.5550 0.5409 0.228 Uiso 0.50(2) 1 d PR B 2 O13W O 0.9345(9) 0.5744(7) 0.0957(5) 0.177(6) Uani 1 1 d . . . H13A H 0.8744 0.5757 0.0937 0.266 Uiso 1 1 d R . . H13B H 0.9324 0.6016 0.1192 0.266 Uiso 1 1 d R . . O14W O 0.9855(9) 0.5303(6) 0.0025(6) 0.175(6) Uani 1 1 d . . . H14A H 0.9675 0.5461 0.0356 0.263 Uiso 1 1 d R . . H14B H 0.9463 0.4982 -0.0003 0.263 Uiso 1 1 d R . . O15W O 0.7605(10) 0.2857(6) 0.4541(7) 0.183(6) Uani 1 1 d . . . H15C H 0.8190 0.2824 0.4456 0.275 Uiso 1 1 d R . . H15D H 0.7704 0.2892 0.4912 0.275 Uiso 1 1 d R . . C1A C -0.0758(13) 0.7389(10) 0.0470(8) 0.159(7) Uiso 1 1 d DU . . H1A H -0.0971 0.7738 0.0663 0.239 Uiso 1 1 calc R . . H1B H -0.0969 0.7023 0.0639 0.239 Uiso 1 1 calc R . . H1C H -0.0954 0.7405 0.0101 0.239 Uiso 1 1 calc R . . C2A C 0.0135(12) 0.7389(9) 0.0480(7) 0.144(6) Uiso 1 1 d DU . . C3A C 0.065(2) 0.6959(14) 0.0226(14) 0.273(15) Uiso 1 1 d DU . . H3A H 0.1246 0.7048 0.0295 0.409 Uiso 1 1 calc R . . H3B H 0.0544 0.6970 -0.0158 0.409 Uiso 1 1 calc R . . H3C H 0.0511 0.6560 0.0363 0.409 Uiso 1 1 calc R . . O1A O 0.0603(10) 0.7757(7) 0.0705(6) 0.182(5) Uiso 1 1 d DU . . 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 C1 0.033(3) 0.039(4) 0.056(5) -0.007(4) 0.001(3) 0.003(3) C2 0.035(4) 0.052(5) 0.069(6) 0.005(4) -0.004(4) 0.000(3) C3 0.029(3) 0.063(5) 0.060(5) 0.003(4) -0.002(3) -0.003(3) C4 0.025(3) 0.061(5) 0.043(4) 0.001(4) 0.001(3) 0.006(3) C5 0.033(3) 0.051(5) 0.049(4) -0.004(4) -0.004(3) -0.003(3) C6 0.033(4) 0.060(5) 0.054(5) 0.001(4) -0.006(3) -0.018(3) C7 0.044(4) 0.054(5) 0.051(5) -0.017(4) 0.009(3) -0.015(4) C8 0.041(4) 0.038(4) 0.067(5) -0.020(4) 0.002(4) -0.010(3) C9 0.042(4) 0.052(5) 0.058(5) -0.001(4) -0.008(4) -0.001(4) C10 0.041(4) 0.044(5) 0.078(6) -0.011(4) 0.003(4) -0.005(4) C11 0.042(4) 0.062(5) 0.042(5) -0.003(4) -0.001(3) 0.000(4) C12 0.038(4) 0.043(4) 0.072(6) -0.010(4) 0.013(4) -0.003(3) C13 0.030(3) 0.039(4) 0.075(5) -0.006(4) 0.002(4) -0.001(3) C14 0.027(3) 0.046(4) 0.058(5) -0.005(4) -0.001(3) 0.003(3) C15 0.029(3) 0.053(5) 0.056(5) 0.003(4) -0.006(3) -0.001(3) C16 0.036(3) 0.050(4) 0.048(4) 0.000(4) 0.001(4) -0.013(3) C17 0.038(3) 0.050(4) 0.055(4) 0.004(4) -0.008(3) 0.003(3) C18 0.037(4) 0.042(4) 0.066(5) 0.000(4) -0.004(4) 0.003(3) C19 0.041(4) 0.044(4) 0.053(5) 0.005(3) -0.011(4) -0.006(3) C20 0.040(4) 0.044(4) 0.066(5) 0.002(4) -0.004(4) -0.001(3) C21 0.039(4) 0.064(6) 0.069(6) -0.001(5) 0.002(4) 0.001(4) C22 0.030(4) 0.064(5) 0.063(5) 0.003(4) -0.002(4) -0.001(4) C23 0.042(4) 0.073(6) 0.057(5) 0.004(5) 0.000(4) -0.008(5) C24 0.041(4) 0.068(6) 0.097(8) -0.008(6) 0.007(5) -0.006(4) C25 0.046(5) 0.124(11) 0.108(9) -0.014(8) 0.018(6) -0.009(6) C26 0.041(5) 0.103(9) 0.092(8) -0.014(7) 0.002(5) -0.011(6) C27 0.046(4) 0.057(5) 0.086(7) 0.003(5) -0.001(5) 0.004(4) C28 0.054(5) 0.054(5) 0.060(5) -0.008(4) -0.007(4) -0.015(4) C29 0.043(5) 0.081(7) 0.066(6) -0.037(5) 0.004(4) -0.007(5) C30 0.042(4) 0.053(5) 0.063(5) 0.003(4) 0.001(4) -0.010(4) C31 0.044(4) 0.041(4) 0.059(5) -0.004(4) 0.004(4) -0.008(4) C32 0.033(4) 0.058(5) 0.084(5) -0.003(4) -0.007(4) -0.007(4) C33 0.037(4) 0.078(6) 0.080(6) -0.005(4) -0.007(4) 0.001(4) C34 0.055(5) 0.049(5) 0.103(8) 0.012(5) 0.001(5) 0.006(4) C35 0.050(5) 0.065(6) 0.092(7) -0.020(6) -0.003(5) 0.003(4) C36 0.030(4) 0.062(5) 0.098(7) 0.011(5) -0.010(4) 0.002(4) C37 0.025(3) 0.071(6) 0.104(7) 0.006(5) -0.005(4) -0.002(4) C38 0.026(3) 0.057(5) 0.121(8) 0.001(7) 0.004(5) -0.004(4) C39 0.045(4) 0.061(5) 0.079(6) 0.011(5) 0.006(4) 0.001(4) C40 0.072(6) 0.043(5) 0.076(6) 0.009(5) -0.016(5) -0.014(4) C41 0.040(4) 0.044(4) 0.087(6) 0.001(5) 0.000(4) 0.000(3) C42 0.033(4) 0.055(5) 0.067(6) 0.017(4) 0.009(4) 0.003(4) C43 0.042(4) 0.047(4) 0.058(5) 0.009(4) 0.003(3) -0.007(3) C44 0.045(4) 0.067(6) 0.055(5) -0.014(5) -0.002(4) -0.001(4) C45 0.036(4) 0.059(5) 0.057(5) 0.009(5) 0.003(4) 0.002(4) C46 0.042(4) 0.055(5) 0.070(6) 0.002(5) 0.002(4) -0.020(4) C47 0.054(5) 0.046(5) 0.068(6) -0.004(4) 0.002(4) -0.017(4) C48 0.051(5) 0.074(6) 0.093(7) -0.007(6) -0.009(5) -0.021(5) C49 0.048(4) 0.044(5) 0.056(5) 0.003(4) -0.008(4) -0.008(4) C50 0.036(4) 0.051(5) 0.051(5) -0.002(4) -0.001(3) 0.000(3) C51 0.036(4) 0.057(5) 0.064(5) 0.004(5) -0.011(3) -0.004(4) C52 0.042(4) 0.070(6) 0.079(6) -0.009(5) -0.005(4) -0.016(4) C53 0.066(6) 0.068(6) 0.095(7) -0.020(4) 0.003(5) -0.007(5) C54 0.026(3) 0.041(4) 0.065(5) 0.001(4) 0.001(3) -0.007(3) C55 0.037(4) 0.049(5) 0.053(5) 0.000(4) 0.002(4) -0.007(3) C56 0.046(5) 0.071(6) 0.053(5) -0.008(5) 0.009(4) -0.010(4) C57 0.071(6) 0.077(6) 0.048(5) 0.007(5) -0.004(5) -0.021(5) C58 0.047(4) 0.069(5) 0.043(5) -0.002(4) -0.006(4) -0.001(4) C59 0.034(4) 0.044(4) 0.051(5) 0.002(4) -0.004(3) 0.002(3) C60 0.032(4) 0.049(4) 0.056(5) -0.006(4) -0.002(4) 0.007(4) C61 0.058(5) 0.092(8) 0.074(6) -0.001(6) 0.008(5) -0.023(6) C62 0.116(9) 0.072(6) 0.068(6) 0.011(5) -0.027(6) -0.047(7) C63 0.041(4) 0.049(5) 0.054(4) -0.012(4) 0.004(3) -0.002(4) C64 0.052(5) 0.071(6) 0.045(4) -0.001(5) -0.003(4) -0.013(4) C65 0.041(4) 0.078(5) 0.052(5) -0.011(4) -0.011(4) -0.007(4) C66 0.082(8) 0.147(12) 0.074(7) 0.010(8) 0.010(6) 0.041(8) C67 0.076(7) 0.255(15) 0.081(7) 0.054(9) 0.019(6) 0.001(8) C68 0.071(7) 0.262(15) 0.080(6) 0.043(8) 0.007(6) -0.028(7) C69 0.095(8) 0.239(14) 0.067(7) 0.023(8) 0.008(6) -0.048(8) C70 0.091(7) 0.109(7) 0.055(5) -0.008(6) 0.005(5) -0.049(7) N1 0.021(2) 0.056(4) 0.050(3) -0.005(3) 0.001(3) 0.004(2) N2 0.035(3) 0.049(4) 0.056(4) -0.011(3) 0.000(3) -0.008(3) N3 0.027(3) 0.046(4) 0.059(4) -0.010(3) 0.005(3) 0.000(2) N4 0.031(3) 0.046(3) 0.050(4) -0.008(3) -0.002(3) 0.002(2) N5 0.060(4) 0.059(5) 0.091(6) -0.005(5) -0.017(4) 0.014(4) N6 0.084(6) 0.126(9) 0.078(6) 0.006(6) 0.014(5) -0.044(6) N7 0.052(4) 0.074(5) 0.078(5) -0.025(4) 0.000(4) -0.008(4) N8 0.056(4) 0.083(6) 0.080(5) 0.015(5) -0.011(4) 0.000(4) N9 0.069(5) 0.063(5) 0.124(8) -0.004(5) 0.015(5) -0.018(4) N10 0.068(4) 0.037(3) 0.095(6) 0.007(4) -0.004(5) -0.006(3) N11 0.043(4) 0.055(4) 0.068(5) -0.009(4) 0.004(3) -0.009(3) N12 0.045(4) 0.046(4) 0.050(4) 0.007(3) -0.010(3) -0.003(3) N13 0.034(3) 0.031(3) 0.057(4) -0.007(3) -0.006(3) -0.002(2) O1 0.053(3) 0.078(5) 0.094(5) -0.004(4) -0.008(3) 0.000(3) O2 0.110(7) 0.084(6) 0.146(8) -0.011(6) 0.009(6) -0.048(5) O3 0.058(4) 0.156(8) 0.125(7) -0.091(7) 0.001(4) 0.004(5) O4 0.050(4) 0.081(5) 0.105(5) 0.028(4) -0.020(3) -0.014(3) O5 0.062(4) 0.065(4) 0.131(7) -0.014(5) 0.012(4) -0.008(3) O6 0.051(3) 0.067(4) 0.072(4) 0.004(3) 0.005(3) 0.003(3) O7 0.043(3) 0.073(4) 0.075(4) -0.008(3) 0.000(3) -0.005(3) O8 0.041(3) 0.054(3) 0.067(4) -0.007(3) 0.000(3) -0.003(3) O9 0.066(4) 0.059(4) 0.084(4) -0.018(3) -0.023(3) -0.011(3) O10 0.090(5) 0.067(4) 0.082(5) 0.003(4) 0.025(4) 0.010(4) O11 0.068(4) 0.040(3) 0.074(4) 0.002(3) -0.013(3) -0.003(3) O13 0.041(3) 0.061(3) 0.066(3) -0.013(3) -0.010(3) -0.004(3) O14 0.045(3) 0.059(4) 0.060(3) -0.007(3) -0.016(3) 0.006(3) O15A 0.073(5) 0.077(5) 0.092(5) -0.003(4) -0.026(4) 0.001(4) O15B 0.073(5) 0.077(5) 0.092(5) -0.003(4) -0.026(4) 0.001(4) P1 0.0462(11) 0.0486(13) 0.0613(13) -0.0023(11) -0.0052(10) -0.0031(10) Co1 0.0289(4) 0.0458(5) 0.0507(5) -0.0037(5) -0.0014(4) -0.0014(4) O1W 0.059(4) 0.073(4) 0.068(4) 0.001(3) -0.015(3) -0.013(3) O2W 0.053(4) 0.096(5) 0.102(5) 0.001(4) 0.018(4) -0.006(4) O3W 0.064(4) 0.092(5) 0.090(5) 0.002(4) 0.021(4) -0.013(4) O4W 0.071(5) 0.107(6) 0.127(7) 0.007(5) 0.009(5) 0.021(4) O5W 0.089(5) 0.090(5) 0.147(8) -0.046(5) -0.021(5) 0.026(5) O6W 0.152(9) 0.096(6) 0.133(8) 0.030(6) -0.013(7) -0.013(6) O7W 0.127(7) 0.095(6) 0.130(7) -0.028(6) -0.002(6) -0.013(5) O8W 0.303(19) 0.091(7) 0.144(9) -0.018(7) -0.007(11) -0.032(10) O9W 0.098(7) 0.299(19) 0.138(9) 0.014(11) -0.026(6) -0.065(10) O10W 0.118(8) 0.109(7) 0.191(11) -0.035(8) -0.030(8) 0.014(6) O11W 0.093(7) 0.139(9) 0.234(13) -0.058(9) -0.006(8) -0.006(6) O12W 0.057(8) 0.045(7) 0.124(13) 0.000(7) 0.044(8) -0.002(6) O13W 0.170(12) 0.211(15) 0.151(10) -0.038(10) 0.042(9) -0.038(11) O14W 0.179(12) 0.165(11) 0.183(13) 0.031(10) 0.074(10) 0.036(10) O15W 0.191(13) 0.126(8) 0.234(15) 0.019(10) -0.024(12) 0.007(9) _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 C1 N1 1.476(10) . ? C1 C20 1.504(12) . ? C1 C19 1.547(10) . ? C1 C2 1.578(10) . ? C2 C21 1.512(12) . ? C2 C22 1.572(12) . ? C2 C3 1.592(12) . ? C3 C4 1.519(11) . ? C3 C24 1.560(14) . ? C3 H3 1.0000 . ? C4 N1 1.282(9) . ? C4 C5 1.438(12) . ? C5 C6 1.354(11) . ? C5 C27 1.539(11) . ? C6 N2 1.372(9) . ? C6 C7 1.559(12) . ? C7 C8 1.547(11) . ? C7 C30 1.550(11) . ? C7 C28 1.571(12) . ? C8 C31 1.502(12) . ? C8 C9 1.513(11) . ? C8 H8 1.0000 . ? C9 C10 1.348(11) . ? C9 N2 1.377(10) . ? C10 C11 1.407(12) . ? C10 H10 0.9500 . ? C11 N3 1.348(10) . ? C11 C12 1.481(10) . ? C12 C34 1.535(13) . ? C12 C35 1.564(13) . ? C12 C13 1.577(11) . ? C13 C36 1.532(12) . ? C13 C14 1.542(10) . ? C13 H13 1.0000 . ? C14 N3 1.367(9) . ? C14 C15 1.381(11) . ? C15 C16 1.452(11) . ? C15 C39 1.503(11) . ? C16 N4 1.303(9) . ? C16 C17 1.557(11) . ? C17 C40 1.511(13) . ? C17 C18 1.547(11) . ? C17 C43 1.554(11) . ? C18 C19 1.531(10) . ? C18 C41 1.544(11) . ? C18 H18 1.0000 . ? C19 N4 1.482(9) . ? C19 H19 1.0000 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.492(11) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 O1 1.243(11) . ? C23 N5 1.317(12) . ? C24 C25 1.471(13) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.457(17) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 O2 1.233(14) . ? C26 N6 1.330(14) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C29 1.481(13) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 O3 1.207(11) . ? C29 N7 1.300(11) . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.483(11) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.533(14) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 O4 1.221(11) . ? C33 N8 1.320(12) . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.573(11) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 C38 1.452(15) . ? C37 H37A 0.9900 . ? C37 H37B 0.9900 . ? C38 O5 1.261(12) . ? C38 N9 1.369(12) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.491(13) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 O6 1.231(10) . ? C42 N10 1.338(11) . ? C43 C44 1.511(12) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C45 1.541(12) . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 O7 1.219(10) . ? C45 N11 1.335(11) . ? C46 N11 1.447(10) . ? C46 C47 1.479(13) . ? C46 H46A 0.9900 . ? C46 H46B 0.9900 . ? C47 O8 1.457(10) . ? C47 C48 1.512(12) . ? C47 H47 1.0000 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 O11 1.415(10) . ? C49 C50 1.508(10) . ? C49 C52 1.533(13) . ? C49 H49 1.0000 . ? C50 O14 1.430(10) . ? C50 C51 1.487(12) . ? C50 H50 1.0000 . ? C51 O13 1.401(9) . ? C51 N12 1.457(10) . ? C51 H51 1.0000 . ? C52 O13 1.394(11) . ? C52 C53 1.515(14) . ? C52 H52 1.0000 . ? C53 O15A 1.457(13) . ? C53 O15B 1.459(14) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C53 H53C 0.9700 . ? C53 H53D 0.9700 . ? C54 N13 1.320(9) . ? C54 N12 1.335(10) . ? C54 H54 0.9500 . ? C55 C56 1.364(12) . ? C55 C60 1.411(10) . ? C55 H55 0.9500 . ? C56 C57 1.430(13) . ? C56 C61 1.532(12) . ? C57 C58 1.371(12) . ? C57 C62 1.504(13) . ? C58 C59 1.393(12) . ? C58 H58 0.9500 . ? C59 C60 1.366(11) . ? C59 N12 1.377(10) . ? C60 N13 1.408(10) . ? C61 H61A 0.9800 . ? C61 H61B 0.9800 . ? C61 H61C 0.9800 . ? C62 H62A 0.9800 . ? C62 H62B 0.9800 . ? C62 H62C 0.9800 . ? C63 C64 1.334(11) . ? C63 C65 1.464(9) . ? C63 Co1 2.004(8) . ? C64 H64A 0.9500 . ? C64 H64B 0.9500 . ? C65 C66 1.3900 . ? C65 C70 1.3900 . ? C66 C67 1.3900 . ? C66 H66 0.9500 . ? C67 C68 1.3900 . ? C67 H67 0.9500 . ? C68 C69 1.3900 . ? C68 H68 0.9500 . ? C69 C70 1.3900 . ? C69 H69 0.9500 . ? C70 H70 0.9500 . ? N1 Co1 1.889(5) . ? N2 Co1 1.904(6) . ? N3 Co1 1.914(5) . ? N4 Co1 1.878(6) . ? N5 H5A 0.8800 . ? N5 H5B 0.8800 . ? N6 H6A 0.8800 . ? N6 H6B 0.8800 . ? N7 H7A 0.8800 . ? N7 H7B 0.8800 . ? N8 H8A 0.8800 . ? N8 H8B 0.8800 . ? N9 H9A 0.8800 . ? N9 H9B 0.8800 . ? N10 H10A 0.8800 . ? N10 H10B 0.8800 . ? N11 H11 0.8800 . ? N13 Co1 2.216(6) . ? O8 P1 1.586(6) . ? O9 P1 1.478(7) . ? O10 P1 1.459(7) . ? O11 P1 1.596(6) . ? O14 H14 0.8400 . ? O15A H53C 0.7291 . ? O15A H15A 0.9507 . ? O15B H15B 0.9499 . ? O1W H1WA 0.9503 . ? O1W H1WB 0.9506 . ? O2W H2WA 0.9492 . ? O2W H2WB 0.9510 . ? O3W H3WA 0.9498 . ? O3W H3WB 0.9508 . ? O4W H4WA 0.9486 . ? O4W H4WB 0.9507 . ? O5W H5WA 0.9499 . ? O5W H5WB 0.9481 . ? O6W H6WA 0.9499 . ? O6W H6WB 0.9488 . ? O7W H7WA 0.9506 . ? O7W H7WB 0.9502 . ? O8W H8WA 0.9496 . ? O8W H8WB 0.9515 . ? O9W H9WA 0.9472 . ? O9W H9WB 0.9498 . ? O10W H10C 0.9487 . ? O10W H10D 0.9503 . ? O11W H11A 0.9561 . ? O11W H11B 0.9522 . ? O12W H12A 0.9538 . ? O12W H12B 0.9481 . ? O12W H12C 1.3791 . ? O12V H12C 0.9461 . ? O12V H12D 0.9586 . ? O13W H13A 0.9504 . ? O13W H13B 0.8491 . ? O14W H14A 0.9475 . ? O14W H14B 0.9499 . ? O15W H15C 0.9500 . ? O15W H15D 0.9502 . ? C1A C2A 1.41(2) . ? C1A H1A 0.9800 . ? C1A H1B 0.9800 . ? C1A H1C 0.9800 . ? C2A O1A 1.241(15) . ? C2A C3A 1.41(2) . ? C3A H3A 0.9800 . ? C3A H3B 0.9800 . ? C3A H3C 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 N1 C1 C20 111.3(6) . . ? N1 C1 C19 102.3(6) . . ? C20 C1 C19 109.9(6) . . ? N1 C1 C2 101.6(6) . . ? C20 C1 C2 112.7(7) . . ? C19 C1 C2 118.1(6) . . ? C21 C2 C22 108.8(7) . . ? C21 C2 C1 119.2(7) . . ? C22 C2 C1 109.1(6) . . ? C21 C2 C3 111.5(7) . . ? C22 C2 C3 106.4(7) . . ? C1 C2 C3 101.0(6) . . ? C4 C3 C24 110.4(7) . . ? C4 C3 C2 99.8(6) . . ? C24 C3 C2 117.4(8) . . ? C4 C3 H3 109.6 . . ? C24 C3 H3 109.6 . . ? C2 C3 H3 109.6 . . ? N1 C4 C5 125.0(6) . . ? N1 C4 C3 112.4(7) . . ? C5 C4 C3 122.5(6) . . ? C6 C5 C4 120.5(6) . . ? C6 C5 C27 122.5(7) . . ? C4 C5 C27 117.0(7) . . ? C5 C6 N2 124.3(7) . . ? C5 C6 C7 127.6(6) . . ? N2 C6 C7 107.9(7) . . ? C8 C7 C30 112.5(7) . . ? C8 C7 C6 101.6(6) . . ? C30 C7 C6 115.1(6) . . ? C8 C7 C28 112.5(7) . . ? C30 C7 C28 108.6(6) . . ? C6 C7 C28 106.3(7) . . ? C31 C8 C9 113.2(6) . . ? C31 C8 C7 114.2(6) . . ? C9 C8 C7 100.8(6) . . ? C31 C8 H8 109.4 . . ? C9 C8 H8 109.4 . . ? C7 C8 H8 109.4 . . ? C10 C9 N2 126.3(8) . . ? C10 C9 C8 123.0(8) . . ? N2 C9 C8 110.7(6) . . ? C9 C10 C11 127.4(8) . . ? C9 C10 H10 116.3 . . ? C11 C10 H10 116.3 . . ? N3 C11 C10 123.4(7) . . ? N3 C11 C12 114.0(7) . . ? C10 C11 C12 122.5(8) . . ? C11 C12 C34 108.2(7) . . ? C11 C12 C35 112.3(7) . . ? C34 C12 C35 110.0(7) . . ? C11 C12 C13 102.5(6) . . ? C34 C12 C13 113.6(7) . . ? C35 C12 C13 110.0(7) . . ? C36 C13 C14 111.8(7) . . ? C36 C13 C12 116.6(7) . . ? C14 C13 C12 102.3(6) . . ? C36 C13 H13 108.6 . . ? C14 C13 H13 108.6 . . ? C12 C13 H13 108.6 . . ? N3 C14 C15 127.2(6) . . ? N3 C14 C13 110.6(6) . . ? C15 C14 C13 122.2(6) . . ? C14 C15 C16 119.6(6) . . ? C14 C15 C39 119.9(7) . . ? C16 C15 C39 120.3(7) . . ? N4 C16 C15 122.8(7) . . ? N4 C16 C17 111.0(6) . . ? C15 C16 C17 126.2(6) . . ? C40 C17 C18 111.7(7) . . ? C40 C17 C43 108.2(7) . . ? C18 C17 C43 112.2(7) . . ? C40 C17 C16 109.8(7) . . ? C18 C17 C16 99.7(6) . . ? C43 C17 C16 115.1(6) . . ? C19 C18 C41 113.5(6) . . ? C19 C18 C17 103.4(6) . . ? C41 C18 C17 116.2(7) . . ? C19 C18 H18 107.8 . . ? C41 C18 H18 107.8 . . ? C17 C18 H18 107.8 . . ? N4 C19 C18 101.8(5) . . ? N4 C19 C1 105.8(6) . . ? C18 C19 C1 121.3(7) . . ? N4 C19 H19 109.1 . . ? C18 C19 H19 109.1 . . ? C1 C19 H19 109.1 . . ? C1 C20 H20A 109.5 . . ? C1 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C1 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C2 C21 H21A 109.5 . . ? C2 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C2 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 C2 118.4(7) . . ? C23 C22 H22A 107.7 . . ? C2 C22 H22A 107.7 . . ? C23 C22 H22B 107.7 . . ? C2 C22 H22B 107.7 . . ? H22A C22 H22B 107.1 . . ? O1 C23 N5 119.8(8) . . ? O1 C23 C22 122.5(9) . . ? N5 C23 C22 117.7(9) . . ? C25 C24 C3 116.7(9) . . ? C25 C24 H24A 108.1 . . ? C3 C24 H24A 108.1 . . ? C25 C24 H24B 108.1 . . ? C3 C24 H24B 108.1 . . ? H24A C24 H24B 107.3 . . ? C26 C25 C24 114.5(10) . . ? C26 C25 H25A 108.6 . . ? C24 C25 H25A 108.6 . . ? C26 C25 H25B 108.6 . . ? C24 C25 H25B 108.6 . . ? H25A C25 H25B 107.6 . . ? O2 C26 N6 115.8(11) . . ? O2 C26 C25 127.8(12) . . ? N6 C26 C25 116.5(11) . . ? C5 C27 H27A 109.5 . . ? C5 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C5 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C29 C28 C7 111.7(8) . . ? C29 C28 H28A 109.3 . . ? C7 C28 H28A 109.3 . . ? C29 C28 H28B 109.3 . . ? C7 C28 H28B 109.3 . . ? H28A C28 H28B 107.9 . . ? O3 C29 N7 123.6(9) . . ? O3 C29 C28 119.1(8) . . ? N7 C29 C28 117.3(8) . . ? C7 C30 H30A 109.5 . . ? C7 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C7 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C8 117.4(7) . . ? C32 C31 H31A 107.9 . . ? C8 C31 H31A 107.9 . . ? C32 C31 H31B 107.9 . . ? C8 C31 H31B 107.9 . . ? H31A C31 H31B 107.2 . . ? C31 C32 C33 113.5(7) . . ? C31 C32 H32A 108.9 . . ? C33 C32 H32A 108.9 . . ? C31 C32 H32B 108.9 . . ? C33 C32 H32B 108.9 . . ? H32A C32 H32B 107.7 . . ? O4 C33 N8 122.7(10) . . ? O4 C33 C32 119.9(8) . . ? N8 C33 C32 117.3(8) . . ? C12 C34 H34A 109.5 . . ? C12 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C12 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C12 C35 H35A 109.5 . . ? C12 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C12 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C13 C36 C37 115.2(8) . . ? C13 C36 H36A 108.5 . . ? C37 C36 H36A 108.5 . . ? C13 C36 H36B 108.5 . . ? C37 C36 H36B 108.5 . . ? H36A C36 H36B 107.5 . . ? C38 C37 C36 112.5(8) . . ? C38 C37 H37A 109.1 . . ? C36 C37 H37A 109.1 . . ? C38 C37 H37B 109.1 . . ? C36 C37 H37B 109.1 . . ? H37A C37 H37B 107.8 . . ? O5 C38 N9 118.8(10) . . ? O5 C38 C37 124.2(9) . . ? N9 C38 C37 116.9(10) . . ? C15 C39 H39A 109.5 . . ? C15 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C15 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C17 C40 H40A 109.5 . . ? C17 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C17 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C42 C41 C18 115.0(7) . . ? C42 C41 H41A 108.5 . . ? C18 C41 H41A 108.5 . . ? C42 C41 H41B 108.5 . . ? C18 C41 H41B 108.5 . . ? H41A C41 H41B 107.5 . . ? O6 C42 N10 121.3(9) . . ? O6 C42 C41 122.6(8) . . ? N10 C42 C41 115.9(8) . . ? C44 C43 C17 118.4(7) . . ? C44 C43 H43A 107.7 . . ? C17 C43 H43A 107.7 . . ? C44 C43 H43B 107.7 . . ? C17 C43 H43B 107.7 . . ? H43A C43 H43B 107.1 . . ? C43 C44 C45 110.0(7) . . ? C43 C44 H44A 109.7 . . ? C45 C44 H44A 109.7 . . ? C43 C44 H44B 109.7 . . ? C45 C44 H44B 109.7 . . ? H44A C44 H44B 108.2 . . ? O7 C45 N11 125.0(8) . . ? O7 C45 C44 119.7(8) . . ? N11 C45 C44 115.3(7) . . ? N11 C46 C47 113.8(7) . . ? N11 C46 H46A 108.8 . . ? C47 C46 H46A 108.8 . . ? N11 C46 H46B 108.8 . . ? C47 C46 H46B 108.8 . . ? H46A C46 H46B 107.7 . . ? O8 C47 C46 106.7(7) . . ? O8 C47 C48 108.5(7) . . ? C46 C47 C48 112.1(8) . . ? O8 C47 H47 109.8 . . ? C46 C47 H47 109.8 . . ? C48 C47 H47 109.8 . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? O11 C49 C50 114.4(7) . . ? O11 C49 C52 111.8(7) . . ? C50 C49 C52 103.4(7) . . ? O11 C49 H49 109.0 . . ? C50 C49 H49 109.0 . . ? C52 C49 H49 109.0 . . ? O14 C50 C51 109.2(6) . . ? O14 C50 C49 110.8(7) . . ? C51 C50 C49 101.6(6) . . ? O14 C50 H50 111.6 . . ? C51 C50 H50 111.6 . . ? C49 C50 H50 111.6 . . ? O13 C51 N12 108.8(7) . . ? O13 C51 C50 107.7(7) . . ? N12 C51 C50 114.4(6) . . ? O13 C51 H51 108.6 . . ? N12 C51 H51 108.6 . . ? C50 C51 H51 108.6 . . ? O13 C52 C53 109.7(8) . . ? O13 C52 C49 106.8(6) . . ? C53 C52 C49 113.9(8) . . ? O13 C52 H52 108.8 . . ? C53 C52 H52 108.8 . . ? C49 C52 H52 108.8 . . ? O15A C53 O15B 127(3) . . ? O15A C53 C52 110.4(8) . . ? O15B C53 C52 110.0(9) . . ? O15A C53 H53A 109.6 . . ? C52 C53 H53A 109.6 . . ? O15A C53 H53B 109.6 . . ? O15B C53 H53B 87.8 . . ? C52 C53 H53B 109.6 . . ? H53A C53 H53B 108.1 . . ? O15B C53 H53C 104.2 . . ? C52 C53 H53C 112.9 . . ? H53A C53 H53C 84.7 . . ? H53B C53 H53C 127.9 . . ? O15A C53 H53D 88.4 . . ? O15B C53 H53D 106.7 . . ? C52 C53 H53D 112.5 . . ? H53A C53 H53D 124.1 . . ? H53C C53 H53D 110.0 . . ? N13 C54 N12 113.7(7) . . ? N13 C54 H54 123.2 . . ? N12 C54 H54 123.2 . . ? C56 C55 C60 118.1(8) . . ? C56 C55 H55 120.9 . . ? C60 C55 H55 120.9 . . ? C55 C56 C57 121.7(8) . . ? C55 C56 C61 120.0(8) . . ? C57 C56 C61 118.4(8) . . ? C58 C57 C56 118.9(8) . . ? C58 C57 C62 120.0(8) . . ? C56 C57 C62 121.1(8) . . ? C57 C58 C59 118.9(8) . . ? C57 C58 H58 120.5 . . ? C59 C58 H58 120.5 . . ? C60 C59 N12 106.3(7) . . ? C60 C59 C58 122.0(7) . . ? N12 C59 C58 131.7(7) . . ? C59 C60 N13 109.5(6) . . ? C59 C60 C55 119.9(8) . . ? N13 C60 C55 130.5(7) . . ? C56 C61 H61A 109.5 . . ? C56 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C56 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C57 C62 H62A 109.5 . . ? C57 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C57 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C64 C63 C65 119.1(7) . . ? C64 C63 Co1 121.5(6) . . ? C65 C63 Co1 119.4(5) . . ? C63 C64 H64A 120.0 . . ? C63 C64 H64B 120.0 . . ? H64A C64 H64B 120.0 . . ? C66 C65 C70 120.0 . . ? C66 C65 C63 120.9(5) . . ? C70 C65 C63 119.0(5) . . ? C67 C66 C65 120.0 . . ? C67 C66 H66 120.0 . . ? C65 C66 H66 120.0 . . ? C68 C67 C66 120.0 . . ? C68 C67 H67 120.0 . . ? C66 C67 H67 120.0 . . ? C67 C68 C69 120.0 . . ? C67 C68 H68 120.0 . . ? C69 C68 H68 120.0 . . ? C68 C69 C70 120.0 . . ? C68 C69 H69 120.0 . . ? C70 C69 H69 120.0 . . ? C69 C70 C65 120.0 . . ? C69 C70 H70 120.0 . . ? C65 C70 H70 120.0 . . ? C4 N1 C1 113.3(6) . . ? C4 N1 Co1 130.2(5) . . ? C1 N1 Co1 116.5(4) . . ? C6 N2 C9 110.6(6) . . ? C6 N2 Co1 127.7(5) . . ? C9 N2 Co1 121.3(5) . . ? C11 N3 C14 110.2(6) . . ? C11 N3 Co1 123.4(5) . . ? C14 N3 Co1 126.3(5) . . ? C16 N4 C19 111.7(6) . . ? C16 N4 Co1 132.7(5) . . ? C19 N4 Co1 114.7(4) . . ? C23 N5 H5A 120.0 . . ? C23 N5 H5B 120.0 . . ? H5A N5 H5B 120.0 . . ? C26 N6 H6A 120.0 . . ? C26 N6 H6B 120.0 . . ? H6A N6 H6B 120.0 . . ? C29 N7 H7A 120.0 . . ? C29 N7 H7B 120.0 . . ? H7A N7 H7B 120.0 . . ? C33 N8 H8A 120.0 . . ? C33 N8 H8B 120.0 . . ? H8A N8 H8B 120.0 . . ? C38 N9 H9A 120.0 . . ? C38 N9 H9B 120.0 . . ? H9A N9 H9B 120.0 . . ? C42 N10 H10A 120.0 . . ? C42 N10 H10B 120.0 . . ? H10A N10 H10B 120.0 . . ? C45 N11 C46 122.8(7) . . ? C45 N11 H11 118.6 . . ? C46 N11 H11 118.6 . . ? C54 N12 C59 106.8(6) . . ? C54 N12 C51 124.5(7) . . ? C59 N12 C51 127.1(7) . . ? C54 N13 C60 103.7(6) . . ? C54 N13 Co1 121.3(5) . . ? C60 N13 Co1 133.7(5) . . ? C47 O8 P1 121.5(5) . . ? C49 O11 P1 120.2(6) . . ? C52 O13 C51 110.0(6) . . ? C50 O14 H14 109.5 . . ? C53 O15A H15A 111.9 . . ? H53C O15A H15A 147.5 . . ? C53 O15B H15B 123.8 . . ? O10 P1 O9 116.6(4) . . ? O10 P1 O8 106.2(4) . . ? O9 P1 O8 112.7(3) . . ? O10 P1 O11 110.3(4) . . ? O9 P1 O11 109.5(3) . . ? O8 P1 O11 100.3(3) . . ? N4 Co1 N1 83.0(3) . . ? N4 Co1 N2 171.4(3) . . ? N1 Co1 N2 89.3(3) . . ? N4 Co1 N3 90.4(2) . . ? N1 Co1 N3 169.0(3) . . ? N2 Co1 N3 97.9(3) . . ? N4 Co1 C63 89.1(3) . . ? N1 Co1 C63 96.6(3) . . ? N2 Co1 C63 88.3(3) . . ? N3 Co1 C63 92.0(3) . . ? N4 Co1 N13 94.5(2) . . ? N1 Co1 N13 88.6(2) . . ? N2 Co1 N13 88.9(3) . . ? N3 Co1 N13 83.2(3) . . ? C63 Co1 N13 174.0(3) . . ? H1WA O1W H1WB 102.1 . . ? H2WA O2W H2WB 93.4 . . ? H3WA O3W H3WB 108.3 . . ? H4WA O4W H4WB 96.5 . . ? H5WA O5W H5WB 99.8 . . ? H6WA O6W H6WB 111.8 . . ? H7WA O7W H7WB 94.2 . . ? H8WA O8W H8WB 137.8 . . ? H9WA O9W H9WB 84.4 . . ? H10C O10W H10D 114.0 . . ? H11A O11W H11B 105.9 . . ? H12A O12W H12B 96.5 . . ? H12A O12W H12C 54.3 . . ? H12B O12W H12C 94.7 . . ? H12C O12V H12D 102.9 . . ? H13A O13W H13B 88.5 . . ? H14A O14W H14B 98.8 . . ? H15C O15W H15D 93.8 . . ? C2A C1A H1A 109.5 . . ? C2A C1A H1B 109.5 . . ? H1A C1A H1B 109.5 . . ? C2A C1A H1C 109.5 . . ? H1A C1A H1C 109.5 . . ? H1B C1A H1C 109.5 . . ? O1A C2A C1A 127(2) . . ? O1A C2A C3A 108(2) . . ? C1A C2A C3A 124(2) . . ? C2A C3A H3A 109.5 . . ? C2A C3A H3B 109.5 . . ? H3A C3A H3B 109.5 . . ? C2A C3A H3C 109.5 . . ? H3A C3A H3C 109.5 . . ? H3B C3A H3C 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 N1 C1 C2 C21 154.3(7) . . . . ? C20 C1 C2 C21 35.1(10) . . . . ? C19 C1 C2 C21 -94.8(9) . . . . ? N1 C1 C2 C22 -79.9(7) . . . . ? C20 C1 C2 C22 160.8(7) . . . . ? C19 C1 C2 C22 30.9(9) . . . . ? N1 C1 C2 C3 31.9(8) . . . . ? C20 C1 C2 C3 -87.3(8) . . . . ? C19 C1 C2 C3 142.7(7) . . . . ? C21 C2 C3 C4 -159.3(7) . . . . ? C22 C2 C3 C4 82.3(7) . . . . ? C1 C2 C3 C4 -31.6(8) . . . . ? C21 C2 C3 C24 -40.0(10) . . . . ? C22 C2 C3 C24 -158.5(7) . . . . ? C1 C2 C3 C24 87.6(8) . . . . ? C24 C3 C4 N1 -102.7(8) . . . . ? C2 C3 C4 N1 21.6(9) . . . . ? C24 C3 C4 C5 76.6(9) . . . . ? C2 C3 C4 C5 -159.1(7) . . . . ? N1 C4 C5 C6 10.7(13) . . . . ? C3 C4 C5 C6 -168.5(8) . . . . ? N1 C4 C5 C27 -168.7(8) . . . . ? C3 C4 C5 C27 12.1(11) . . . . ? C4 C5 C6 N2 -3.7(13) . . . . ? C27 C5 C6 N2 175.6(8) . . . . ? C4 C5 C6 C7 -178.5(7) . . . . ? C27 C5 C6 C7 0.9(14) . . . . ? C5 C6 C7 C8 -159.8(8) . . . . ? N2 C6 C7 C8 24.8(8) . . . . ? C5 C6 C7 C30 -38.0(12) . . . . ? N2 C6 C7 C30 146.6(7) . . . . ? C5 C6 C7 C28 82.4(10) . . . . ? N2 C6 C7 C28 -93.1(8) . . . . ? C30 C7 C8 C31 -29.4(9) . . . . ? C6 C7 C8 C31 94.3(7) . . . . ? C28 C7 C8 C31 -152.4(7) . . . . ? C30 C7 C8 C9 -151.0(7) . . . . ? C6 C7 C8 C9 -27.4(7) . . . . ? C28 C7 C8 C9 85.9(8) . . . . ? C31 C8 C9 C10 77.8(11) . . . . ? C7 C8 C9 C10 -159.8(8) . . . . ? C31 C8 C9 N2 -98.7(8) . . . . ? C7 C8 C9 N2 23.6(8) . . . . ? N2 C9 C10 C11 -1.5(16) . . . . ? C8 C9 C10 C11 -177.5(8) . . . . ? C9 C10 C11 N3 -3.5(15) . . . . ? C9 C10 C11 C12 173.6(9) . . . . ? N3 C11 C12 C34 116.3(8) . . . . ? C10 C11 C12 C34 -61.0(11) . . . . ? N3 C11 C12 C35 -122.1(8) . . . . ? C10 C11 C12 C35 60.6(11) . . . . ? N3 C11 C12 C13 -4.0(10) . . . . ? C10 C11 C12 C13 178.7(8) . . . . ? C11 C12 C13 C36 122.1(7) . . . . ? C34 C12 C13 C36 5.6(10) . . . . ? C35 C12 C13 C36 -118.2(8) . . . . ? C11 C12 C13 C14 -0.1(8) . . . . ? C34 C12 C13 C14 -116.6(7) . . . . ? C35 C12 C13 C14 119.6(7) . . . . ? C36 C13 C14 N3 -121.4(7) . . . . ? C12 C13 C14 N3 4.1(9) . . . . ? C36 C13 C14 C15 56.9(11) . . . . ? C12 C13 C14 C15 -177.6(8) . . . . ? N3 C14 C15 C16 10.7(13) . . . . ? C13 C14 C15 C16 -167.3(8) . . . . ? N3 C14 C15 C39 -165.0(8) . . . . ? C13 C14 C15 C39 16.9(12) . . . . ? C14 C15 C16 N4 -3.4(13) . . . . ? C39 C15 C16 N4 172.3(8) . . . . ? C14 C15 C16 C17 176.1(8) . . . . ? C39 C15 C16 C17 -8.2(13) . . . . ? N4 C16 C17 C40 -100.6(8) . . . . ? C15 C16 C17 C40 79.9(10) . . . . ? N4 C16 C17 C18 16.8(9) . . . . ? C15 C16 C17 C18 -162.8(8) . . . . ? N4 C16 C17 C43 137.0(7) . . . . ? C15 C16 C17 C43 -42.5(11) . . . . ? C40 C17 C18 C19 85.1(8) . . . . ? C43 C17 C18 C19 -153.1(6) . . . . ? C16 C17 C18 C19 -30.8(7) . . . . ? C40 C17 C18 C41 -39.9(10) . . . . ? C43 C17 C18 C41 81.8(9) . . . . ? C16 C17 C18 C41 -155.9(7) . . . . ? C41 C18 C19 N4 161.2(7) . . . . ? C17 C18 C19 N4 34.5(7) . . . . ? C41 C18 C19 C1 -81.9(9) . . . . ? C17 C18 C19 C1 151.3(7) . . . . ? N1 C1 C19 N4 -42.8(7) . . . . ? C20 C1 C19 N4 75.6(7) . . . . ? C2 C1 C19 N4 -153.2(7) . . . . ? N1 C1 C19 C18 -157.7(6) . . . . ? C20 C1 C19 C18 -39.3(9) . . . . ? C2 C1 C19 C18 91.9(9) . . . . ? C21 C2 C22 C23 -63.4(10) . . . . ? C1 C2 C22 C23 165.0(8) . . . . ? C3 C2 C22 C23 56.9(10) . . . . ? C2 C22 C23 O1 -78.8(12) . . . . ? C2 C22 C23 N5 102.9(10) . . . . ? C4 C3 C24 C25 -143.5(9) . . . . ? C2 C3 C24 C25 103.0(10) . . . . ? C3 C24 C25 C26 166.7(10) . . . . ? C24 C25 C26 O2 -101.9(14) . . . . ? C24 C25 C26 N6 77.5(14) . . . . ? C8 C7 C28 C29 68.4(9) . . . . ? C30 C7 C28 C29 -56.8(9) . . . . ? C6 C7 C28 C29 178.7(7) . . . . ? C7 C28 C29 O3 -82.1(12) . . . . ? C7 C28 C29 N7 98.5(10) . . . . ? C9 C8 C31 C32 -55.0(10) . . . . ? C7 C8 C31 C32 -169.6(7) . . . . ? C8 C31 C32 C33 -171.7(7) . . . . ? C31 C32 C33 O4 26.4(13) . . . . ? C31 C32 C33 N8 -156.0(9) . . . . ? C14 C13 C36 C37 -167.8(7) . . . . ? C12 C13 C36 C37 75.1(10) . . . . ? C13 C36 C37 C38 53.4(11) . . . . ? C36 C37 C38 O5 -105.2(10) . . . . ? C36 C37 C38 N9 74.0(11) . . . . ? C19 C18 C41 C42 161.1(7) . . . . ? C17 C18 C41 C42 -79.2(10) . . . . ? C18 C41 C42 O6 -37.6(11) . . . . ? C18 C41 C42 N10 147.7(8) . . . . ? C40 C17 C43 C44 -170.3(8) . . . . ? C18 C17 C43 C44 66.1(9) . . . . ? C16 C17 C43 C44 -47.0(10) . . . . ? C17 C43 C44 C45 168.1(7) . . . . ? C43 C44 C45 O7 -62.3(10) . . . . ? C43 C44 C45 N11 116.0(8) . . . . ? N11 C46 C47 O8 -52.7(9) . . . . ? N11 C46 C47 C48 -171.3(8) . . . . ? O11 C49 C50 O14 35.6(10) . . . . ? C52 C49 C50 O14 -86.3(8) . . . . ? O11 C49 C50 C51 151.5(7) . . . . ? C52 C49 C50 C51 29.7(8) . . . . ? O14 C50 C51 O13 85.1(7) . . . . ? C49 C50 C51 O13 -32.0(8) . . . . ? O14 C50 C51 N12 -35.9(9) . . . . ? C49 C50 C51 N12 -153.1(7) . . . . ? O11 C49 C52 O13 -142.1(7) . . . . ? C50 C49 C52 O13 -18.6(9) . . . . ? O11 C49 C52 C53 96.6(9) . . . . ? C50 C49 C52 C53 -139.8(8) . . . . ? O13 C52 C53 O15A -61.1(10) . . . . ? C49 C52 C53 O15A 58.5(11) . . . . ? O13 C52 C53 O15B 83(4) . . . . ? C49 C52 C53 O15B -157(4) . . . . ? C60 C55 C56 C57 0.6(13) . . . . ? C60 C55 C56 C61 -179.6(8) . . . . ? C55 C56 C57 C58 5.2(14) . . . . ? C61 C56 C57 C58 -174.7(9) . . . . ? C55 C56 C57 C62 -174.1(10) . . . . ? C61 C56 C57 C62 6.0(15) . . . . ? C56 C57 C58 C59 -5.5(14) . . . . ? C62 C57 C58 C59 173.8(9) . . . . ? C57 C58 C59 C60 0.2(13) . . . . ? C57 C58 C59 N12 -177.3(9) . . . . ? N12 C59 C60 N13 1.8(8) . . . . ? C58 C59 C60 N13 -176.3(7) . . . . ? N12 C59 C60 C55 -176.2(7) . . . . ? C58 C59 C60 C55 5.7(12) . . . . ? C56 C55 C60 C59 -5.9(11) . . . . ? C56 C55 C60 N13 176.6(8) . . . . ? C64 C63 C65 C66 -98.4(9) . . . . ? Co1 C63 C65 C66 81.1(7) . . . . ? C64 C63 C65 C70 82.8(9) . . . . ? Co1 C63 C65 C70 -97.7(6) . . . . ? C70 C65 C66 C67 0.0 . . . . ? C63 C65 C66 C67 -178.8(6) . . . . ? C65 C66 C67 C68 0.0 . . . . ? C66 C67 C68 C69 0.0 . . . . ? C67 C68 C69 C70 0.0 . . . . ? C68 C69 C70 C65 0.0 . . . . ? C66 C65 C70 C69 0.0 . . . . ? C63 C65 C70 C69 178.8(6) . . . . ? C5 C4 N1 C1 -179.9(7) . . . . ? C3 C4 N1 C1 -0.6(9) . . . . ? C5 C4 N1 Co1 0.2(12) . . . . ? C3 C4 N1 Co1 179.5(5) . . . . ? C20 C1 N1 C4 99.2(8) . . . . ? C19 C1 N1 C4 -143.4(6) . . . . ? C2 C1 N1 C4 -21.0(8) . . . . ? C20 C1 N1 Co1 -80.9(7) . . . . ? C19 C1 N1 Co1 36.5(7) . . . . ? C2 C1 N1 Co1 158.9(5) . . . . ? C5 C6 N2 C9 173.6(8) . . . . ? C7 C6 N2 C9 -10.8(9) . . . . ? C5 C6 N2 Co1 -13.4(12) . . . . ? C7 C6 N2 Co1 162.3(5) . . . . ? C10 C9 N2 C6 175.0(9) . . . . ? C8 C9 N2 C6 -8.6(9) . . . . ? C10 C9 N2 Co1 1.5(12) . . . . ? C8 C9 N2 Co1 177.8(5) . . . . ? C10 C11 N3 C14 -175.7(8) . . . . ? C12 C11 N3 C14 7.0(10) . . . . ? C10 C11 N3 Co1 7.5(12) . . . . ? C12 C11 N3 Co1 -169.8(6) . . . . ? C15 C14 N3 C11 174.9(8) . . . . ? C13 C14 N3 C11 -6.8(9) . . . . ? C15 C14 N3 Co1 -8.3(12) . . . . ? C13 C14 N3 Co1 169.9(5) . . . . ? C15 C16 N4 C19 -175.1(7) . . . . ? C17 C16 N4 C19 5.3(9) . . . . ? C15 C16 N4 Co1 -6.2(13) . . . . ? C17 C16 N4 Co1 174.3(5) . . . . ? C18 C19 N4 C16 -25.4(8) . . . . ? C1 C19 N4 C16 -153.0(7) . . . . ? C18 C19 N4 Co1 163.5(5) . . . . ? C1 C19 N4 Co1 35.9(7) . . . . ? O7 C45 N11 C46 -2.1(14) . . . . ? C44 C45 N11 C46 179.7(8) . . . . ? C47 C46 N11 C45 -101.6(10) . . . . ? N13 C54 N12 C59 -0.6(9) . . . . ? N13 C54 N12 C51 -166.9(7) . . . . ? C60 C59 N12 C54 -0.8(9) . . . . ? C58 C59 N12 C54 177.1(8) . . . . ? C60 C59 N12 C51 165.1(7) . . . . ? C58 C59 N12 C51 -17.0(14) . . . . ? O13 C51 N12 C54 -54.0(10) . . . . ? C50 C51 N12 C54 66.5(10) . . . . ? O13 C51 N12 C59 142.5(8) . . . . ? C50 C51 N12 C59 -97.1(10) . . . . ? N12 C54 N13 C60 1.6(8) . . . . ? N12 C54 N13 Co1 -166.8(5) . . . . ? C59 C60 N13 C54 -2.0(8) . . . . ? C55 C60 N13 C54 175.6(8) . . . . ? C59 C60 N13 Co1 164.3(5) . . . . ? C55 C60 N13 Co1 -18.1(12) . . . . ? C46 C47 O8 P1 128.6(6) . . . . ? C48 C47 O8 P1 -110.4(7) . . . . ? C50 C49 O11 P1 116.5(7) . . . . ? C52 C49 O11 P1 -126.4(7) . . . . ? C53 C52 O13 C51 122.6(8) . . . . ? C49 C52 O13 C51 -1.3(10) . . . . ? N12 C51 O13 C52 146.0(7) . . . . ? C50 C51 O13 C52 21.4(9) . . . . ? C47 O8 P1 O10 178.7(6) . . . . ? C47 O8 P1 O9 49.9(7) . . . . ? C47 O8 P1 O11 -66.5(6) . . . . ? C49 O11 P1 O10 -75.7(7) . . . . ? C49 O11 P1 O9 53.9(7) . . . . ? C49 O11 P1 O8 172.6(6) . . . . ? C16 N4 Co1 N1 178.2(8) . . . . ? C19 N4 Co1 N1 -13.1(5) . . . . ? C16 N4 Co1 N3 7.0(8) . . . . ? C19 N4 Co1 N3 175.7(5) . . . . ? C16 N4 Co1 C63 -85.0(8) . . . . ? C19 N4 Co1 C63 83.7(5) . . . . ? C16 N4 Co1 N13 90.2(8) . . . . ? C19 N4 Co1 N13 -101.1(5) . . . . ? C4 N1 Co1 N4 164.8(8) . . . . ? C1 N1 Co1 N4 -15.1(5) . . . . ? C4 N1 Co1 N2 -11.6(7) . . . . ? C1 N1 Co1 N2 168.5(6) . . . . ? C4 N1 Co1 N3 -142.2(13) . . . . ? C1 N1 Co1 N3 37.9(18) . . . . ? C4 N1 Co1 C63 76.6(8) . . . . ? C1 N1 Co1 C63 -103.3(6) . . . . ? C4 N1 Co1 N13 -100.5(7) . . . . ? C1 N1 Co1 N13 79.6(5) . . . . ? C6 N2 Co1 N1 17.8(7) . . . . ? C9 N2 Co1 N1 -169.8(6) . . . . ? C6 N2 Co1 N3 -170.6(7) . . . . ? C9 N2 Co1 N3 1.8(7) . . . . ? C6 N2 Co1 C63 -78.9(7) . . . . ? C9 N2 Co1 C63 93.5(6) . . . . ? C6 N2 Co1 N13 106.4(7) . . . . ? C9 N2 Co1 N13 -81.2(6) . . . . ? C11 N3 Co1 N4 176.4(7) . . . . ? C14 N3 Co1 N4 0.1(7) . . . . ? C11 N3 Co1 N1 124.0(14) . . . . ? C14 N3 Co1 N1 -52.3(18) . . . . ? C11 N3 Co1 N2 -6.0(7) . . . . ? C14 N3 Co1 N2 177.7(7) . . . . ? C11 N3 Co1 C63 -94.6(7) . . . . ? C14 N3 Co1 C63 89.1(7) . . . . ? C11 N3 Co1 N13 81.9(6) . . . . ? C14 N3 Co1 N13 -94.4(7) . . . . ? C64 C63 Co1 N4 -108.4(8) . . . . ? C65 C63 Co1 N4 72.1(6) . . . . ? C64 C63 Co1 N1 -25.6(8) . . . . ? C65 C63 Co1 N1 154.9(6) . . . . ? C64 C63 Co1 N2 63.5(8) . . . . ? C65 C63 Co1 N2 -116.0(6) . . . . ? C64 C63 Co1 N3 161.3(8) . . . . ? C65 C63 Co1 N3 -18.2(6) . . . . ? C54 N13 Co1 N4 -46.2(6) . . . . ? C60 N13 Co1 N4 149.5(6) . . . . ? C54 N13 Co1 N1 -129.0(6) . . . . ? C60 N13 Co1 N1 66.6(6) . . . . ? C54 N13 Co1 N2 141.7(6) . . . . ? C60 N13 Co1 N2 -22.7(6) . . . . ? C54 N13 Co1 N3 43.7(6) . . . . ? C60 N13 Co1 N3 -120.7(6) . . . . ? 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 N5 H5A O4 0.88 2.05 2.929(10) 174 3 N5 H5B O10W 0.88 2.27 2.958(14) 135 3_655 N6 H6A O12V 0.88 2.41 3.22(3) 155 1_455 N6 H6A O2W 0.88 2.55 3.213(13) 133 4_466 N6 H6B O10 0.88 2.10 2.972(13) 171 4_466 N6 H6B O8 0.88 2.53 3.107(11) 124 4_466 N7 H7A O10 0.88 2.13 2.996(10) 170 2_564 N7 H7B O3W 0.88 2.30 3.020(10) 139 3_545 N8 H8A O6W 0.88 2.36 3.065(13) 137 . N8 H8B O9W 0.88 2.11 2.927(14) 154 . N9 H9A O1 0.88 2.31 2.974(11) 132 1_655 N9 H9B O5W 0.88 2.00 2.869(13) 171 . N10 H10A O5 0.88 2.05 2.888(10) 158 3_655 N10 H10B O7W 0.88 1.98 2.853(14) 170 3_655 N11 H11 O2W 0.88 2.05 2.899(9) 163 . O14 H14 O1W 0.84 1.96 2.733(8) 153 4_466 O15A H15A O3W 0.95 1.81 2.758(11) 179 4_566 O15B H15B O2 0.95 1.89 2.84(5) 177 1_655 O15B H15B N6 0.95 2.42 3.02(3) 122 1_655 O1W H1WA O9 0.95 1.74 2.695(9) 180 . O1W H1WB O4W 0.95 1.77 2.719(11) 180 3_655 O2W H2WA O1W 0.95 1.83 2.781(10) 179 4_466 O2W H2WB O6 0.95 1.88 2.829(10) 180 . O3W H3WA O6 0.95 1.82 2.767(9) 180 . O3W H3WB O9 0.95 1.78 2.729(10) 179 4_466 O4W H4WA O3 0.95 1.70 2.645(13) 180 . O4W H4WB O10 0.95 1.74 2.695(11) 180 2_564 O5W H5WA O7 0.95 1.84 2.786(10) 179 . O5W H5WB O4W 0.95 2.01 2.958(13) 179 3_655 O6W H6WA O4 0.95 1.86 2.809(12) 180 . O6W H6WA N8 0.95 2.47 3.065(13) 120 . O6W H6WB O8W 0.95 1.93 2.879(15) 180 3_645 O7W H7WA O2 0.95 1.72 2.669(12) 179 1_655 O7W H7WB O11W 0.95 1.89 2.842(17) 179 . O8W H8WA O5 0.95 1.81 2.759(16) 180 . O8W H8WB O12W 0.95 1.97 2.926(19) 179 2_664 O8W H8WB O12V 0.95 2.04 2.79(3) 134 2_664 O9W H9WA O11W 0.95 1.84 2.787(15) 178 . O9W H9WB O14W 0.95 2.05 3.00(2) 179 2_665 O10W H10C O7W 0.95 1.76 2.709(14) 180 . O10W H10D O1A 0.95 1.92 2.87(2) 179 3_645 O11W H11A O12W 0.96 1.98 2.936(18) 179 . O11W H11B O15W 0.95 1.81 2.764(18) 179 . O12W H12A O2 0.95 1.88 2.837(16) 180 1_655 O12W H12B O15A 0.95 1.77 2.719(13) 180 . O12V H12C O2 0.95 2.32 3.27(3) 179 1_655 O12V H12C N6 0.95 2.55 3.22(3) 128 1_655 O12V H12D O2W 0.96 1.76 2.71(3) 179 4_566 O13W H13A O8W 0.95 2.12 3.07(2) 179 . O13W H13B O1 0.85 2.06 2.911(15) 179 1_655 O14W H14A O13W 0.95 1.72 2.666(19) 180 . O14W H14B O15A 0.95 2.18 3.130(18) 180 2_664 O15W H15C O1A 0.95 1.95 2.90(2) 179 3_645 O15W H15D O6W 0.95 1.86 2.81(2) 180 4_556 _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.681 _refine_diff_density_min -0.467 _refine_diff_density_rms 0.098 _iucr_refine_instructions_details ; TITL 11m_naree4_0f in P2(1)2(1)2(1) CELL 0.71073 15.7783 22.3400 25.1607 90.000 90.000 90.000 ZERR 4.00 0.0007 0.0009 0.0014 0.000 0.000 0.000 LATT -1 SYMM 1/2 - X, - Y, 1/2 + Z SYMM - X, 1/2 + Y, 1/2 - Z SYMM 1/2 + X, 1/2 - Y, - Z SFAC C H N O P CO UNIT 292 524 52 120 4 4 MERG 2 OMIT -2.00 52.00 OMIT 3 0 4 OMIT -3 1 4 OMIT 3 1 4 FLAT 0.100 C2A O1A C1A C3A SADI 0.005 C2A C1A C2A C3A DFIX 1.250 0.020 C2A O1A SIMU 0.020 0.040 1.700 C1A C2A C3A O1A DELU 0.005 0.005 C1A C2A C3A O1A EADP O15A O15B SADI 0.005 C52 O15A C52 O15B SADI 0.005 C53 O15A C53 O15B DELU 0.003 0.003 C67 C68 C69 SIMU 0.010 0.020 1.700 C67 C68 C69 DELU 0.005 0.005 C53 O15A SIMU 0.020 0.040 1.700 C53 O15A DELU 0.005 0.005 C65 C70 SIMU 0.020 0.040 1.700 C65 C70 DELU 0.005 0.005 C32 C33 N8 SIMU 0.020 0.040 1.700 C32 C33 N8 DELU 0.005 0.005 C17 C43 SIMU 0.020 0.040 1.700 C17 C43 EQIV $1 -x, y+1/2, -z+1/2 EQIV $2 -x+1, y+1/2, -z+1/2 EQIV $3 x-1, y, z EQIV $4 x-1/2, -y+3/2, -z+1 EQIV $5 -x+1/2, -y+1, z-1/2 EQIV $6 -x, y-1/2, -z+1/2 EQIV $7 x+1, y, z EQIV $8 x+1/2, -y+3/2, -z+1 EQIV $9 -x+1, y-1/2, -z+1/2 EQIV $10 -x+3/2, -y+1, z-1/2 EQIV $11 -x+3/2, -y+1, z+1/2 EQIV $12 x+1/2, -y+1/2, -z+1 HTAB N5 O4_$1 HTAB N5 O10W_$2 HTAB N6 O12V_$3 HTAB N6 O2W_$4 HTAB N6 O10_$4 HTAB N6 O8_$4 HTAB N7 O10_$5 HTAB N7 O3W_$6 HTAB N8 O6W HTAB N8 O9W HTAB N9 O1_$7 HTAB N9 O5W HTAB N10 O5_$2 HTAB N10 O7W_$2 HTAB N11 O2W HTAB O14 O1W_$4 HTAB O15A O3W_$8 HTAB O15B O2_$7 HTAB O15B N6_$7 HTAB O1W O9 HTAB O1W O4W_$2 HTAB O2W O1W_$4 HTAB O2W O6 HTAB O3W O6 HTAB O3W O9_$4 HTAB O4W O3 HTAB O4W O10_$5 HTAB O5W O7 HTAB O5W O4W_$2 HTAB O6W O4 HTAB O6W N8 HTAB O6W O8W_$9 HTAB O7W O2_$7 HTAB O7W O11W HTAB O8W O5 HTAB O8W O12W_$10 HTAB O8W O12V_$10 HTAB O9W O11W HTAB O9W O14W_$11 HTAB O10W O7W HTAB O10W O1A_$9 HTAB O11W O12W HTAB O11W O15W HTAB O12W O2_$7 HTAB O12W O15A HTAB O12V O2_$7 HTAB O12V N6_$7 HTAB O12V O2W_$8 HTAB O13W O8W HTAB O13W O1_$7 HTAB O14W O13W HTAB O14W O15A_$10 HTAB O15W O1A_$9 HTAB O15W O6W_$12 FMAP 2 PLAN 100 SIZE 0.15 0.17 0.48 ACTA HTAB 2.00000 BOND $H CONF L.S. 10 TEMP -100.00 WGHT 0.178600 FVAR 0.06439 0.92810 0.50336 0.10060 MOLE 1 C1 1 0.162277 0.676014 0.281161 11.00000 0.03261 0.03908 = 0.05613 -0.00695 0.00059 0.00259 C2 1 0.065862 0.691600 0.271812 11.00000 0.03510 0.05155 = 0.06876 0.00541 -0.00363 0.00005 C3 1 0.023633 0.627221 0.277704 11.00000 0.02937 0.06297 = 0.05964 0.00344 -0.00191 -0.00335 AFIX 13 H3 2 -0.026322 0.624163 0.253396 11.00000 -1.20000 AFIX 0 C4 1 0.095276 0.588491 0.256672 11.00000 0.02534 0.06107 = 0.04252 0.00108 0.00129 0.00579 C5 1 0.081802 0.528791 0.237044 11.00000 0.03315 0.05129 = 0.04873 -0.00362 -0.00440 -0.00297 C6 1 0.148433 0.492179 0.227320 11.00000 0.03289 0.05991 = 0.05362 0.00120 -0.00607 -0.01833 C7 1 0.146096 0.427142 0.204956 11.00000 0.04419 0.05360 = 0.05098 -0.01689 0.00856 -0.01461 C8 1 0.233467 0.402918 0.222713 11.00000 0.04123 0.03776 = 0.06736 -0.01991 0.00234 -0.00996 AFIX 13 H8 2 0.257069 0.376392 0.194326 11.00000 -1.20000 AFIX 0 C9 1 0.284342 0.460262 0.225130 11.00000 0.04173 0.05222 = 0.05786 -0.00100 -0.00761 -0.00059 C10 1 0.369731 0.461328 0.223542 11.00000 0.04128 0.04420 = 0.07782 -0.01117 0.00281 -0.00497 AFIX 43 H10 2 0.397164 0.423778 0.219287 11.00000 -1.20000 AFIX 0 C11 1 0.422842 0.511719 0.227468 11.00000 0.04170 0.06166 = 0.04166 -0.00298 -0.00066 -0.00048 C12 1 0.516325 0.506772 0.230704 11.00000 0.03824 0.04301 = 0.07178 -0.00992 0.01266 -0.00272 C13 1 0.545040 0.574355 0.232969 11.00000 0.03006 0.03939 = 0.07454 -0.00555 0.00211 -0.00062 AFIX 13 H13 2 0.578050 0.583696 0.200070 11.00000 -1.20000 AFIX 0 C14 1 0.459691 0.607864 0.230443 11.00000 0.02685 0.04623 = 0.05797 -0.00513 -0.00068 0.00334 C15 1 0.454926 0.669590 0.229443 11.00000 0.02921 0.05331 = 0.05620 0.00339 -0.00643 -0.00147 C16 1 0.373902 0.698848 0.238110 11.00000 0.03567 0.04971 = 0.04810 -0.00027 0.00059 -0.01279 C17 1 0.358442 0.767550 0.241656 11.00000 0.03798 0.05024 = 0.05493 0.00400 -0.00835 0.00286 C18 1 0.270081 0.767681 0.268324 11.00000 0.03705 0.04232 = 0.06601 0.00008 -0.00365 0.00258 AFIX 13 H18 2 0.278661 0.763321 0.307512 11.00000 -1.20000 AFIX 0 C19 1 0.229321 0.709913 0.247924 11.00000 0.04149 0.04405 = 0.05331 0.00541 -0.01129 -0.00645 AFIX 13 H19 2 0.206399 0.716988 0.211406 11.00000 -1.20000 AFIX 0 C20 1 0.186487 0.677117 0.338952 11.00000 0.04031 0.04416 = 0.06634 0.00165 -0.00407 -0.00107 AFIX 137 H20A 2 0.151500 0.648388 0.358574 11.00000 -1.50000 H20B 2 0.177360 0.717398 0.353275 11.00000 -1.50000 H20C 2 0.246381 0.666284 0.342674 11.00000 -1.50000 AFIX 0 C21 1 0.023324 0.737114 0.307393 11.00000 0.03925 0.06427 = 0.06943 -0.00058 0.00199 0.00149 AFIX 137 H21A 2 -0.036951 0.739777 0.298296 11.00000 -1.50000 H21B 2 0.050057 0.776304 0.302368 11.00000 -1.50000 H21C 2 0.029293 0.724764 0.344579 11.00000 -1.50000 AFIX 0 C22 1 0.052970 0.710940 0.212282 11.00000 0.02986 0.06400 = 0.06267 0.00295 -0.00241 -0.00109 AFIX 23 H22A 2 0.078191 0.751215 0.207892 11.00000 -1.20000 H22B 2 0.086133 0.683138 0.189780 11.00000 -1.20000 AFIX 0 C23 1 -0.035049 0.713105 0.190690 11.00000 0.04183 0.07267 = 0.05690 0.00386 -0.00008 -0.00754 C24 1 -0.002386 0.606717 0.334703 11.00000 0.04063 0.06836 = 0.09733 -0.00815 0.00691 -0.00617 AFIX 23 H24A 2 0.016581 0.564828 0.339538 11.00000 -1.20000 H24B 2 0.028983 0.631550 0.360686 11.00000 -1.20000 AFIX 0 C25 1 -0.093115 0.609818 0.347916 11.00000 0.04624 0.12384 = 0.10780 -0.01418 0.01799 -0.00889 AFIX 23 H25A 2 -0.109340 0.652393 0.351871 11.00000 -1.20000 H25B 2 -0.125999 0.593175 0.317839 11.00000 -1.20000 AFIX 0 C26 1 -0.116785 0.577928 0.396218 11.00000 0.04126 0.10338 = 0.09161 -0.01426 0.00218 -0.01093 C27 1 -0.010573 0.509538 0.227388 11.00000 0.04622 0.05678 = 0.08627 0.00323 -0.00103 0.00412 AFIX 137 H27A 2 -0.011874 0.476847 0.201429 11.00000 -1.50000 H27B 2 -0.043025 0.543608 0.213682 11.00000 -1.50000 H27C 2 -0.035644 0.495900 0.260902 11.00000 -1.50000 AFIX 0 C28 1 0.138753 0.433130 0.142910 11.00000 0.05386 0.05393 = 0.06043 -0.00792 -0.00725 -0.01470 AFIX 23 H28A 2 0.086046 0.454949 0.133945 11.00000 -1.20000 H28B 2 0.187240 0.456766 0.129373 11.00000 -1.20000 AFIX 0 C29 1 0.137859 0.373838 0.116558 11.00000 0.04286 0.08117 = 0.06647 -0.03742 0.00404 -0.00698 C30 1 0.071708 0.388029 0.225262 11.00000 0.04225 0.05345 = 0.06298 0.00259 0.00055 -0.01014 AFIX 137 H30A 2 0.019917 0.398445 0.205853 11.00000 -1.50000 H30B 2 0.063184 0.395235 0.263309 11.00000 -1.50000 H30C 2 0.084987 0.345676 0.219465 11.00000 -1.50000 AFIX 0 C31 1 0.231885 0.369615 0.274547 11.00000 0.04385 0.04119 = 0.05908 -0.00450 0.00405 -0.00786 AFIX 23 H31A 2 0.199513 0.393928 0.300433 11.00000 -1.20000 H31B 2 0.200000 0.331954 0.269048 11.00000 -1.20000 AFIX 0 C32 1 0.314559 0.354235 0.298994 11.00000 0.03262 0.05813 = 0.08391 -0.00289 -0.00677 -0.00679 AFIX 23 H32A 2 0.343206 0.391621 0.310111 11.00000 -1.20000 H32B 2 0.350680 0.334659 0.271920 11.00000 -1.20000 AFIX 0 C33 1 0.306806 0.312687 0.347253 11.00000 0.03730 0.07825 = 0.08011 -0.00487 -0.00662 0.00090 C34 1 0.538676 0.471112 0.280915 11.00000 0.05508 0.04915 = 0.10268 0.01158 0.00145 0.00634 AFIX 137 H34A 2 0.516329 0.491884 0.312228 11.00000 -1.50000 H34B 2 0.600403 0.467611 0.283920 11.00000 -1.50000 H34C 2 0.513570 0.431068 0.278661 11.00000 -1.50000 AFIX 0 C35 1 0.555202 0.475583 0.180667 11.00000 0.04969 0.06534 = 0.09201 -0.02006 -0.00270 0.00283 AFIX 137 H35A 2 0.537602 0.433524 0.179825 11.00000 -1.50000 H35B 2 0.617171 0.477856 0.182353 11.00000 -1.50000 H35C 2 0.535190 0.495829 0.148473 11.00000 -1.50000 AFIX 0 C36 1 0.597491 0.593256 0.281396 11.00000 0.02990 0.06159 = 0.09763 0.01135 -0.00998 0.00191 AFIX 23 H36A 2 0.569802 0.577369 0.313764 11.00000 -1.20000 H36B 2 0.596636 0.637482 0.283837 11.00000 -1.20000 AFIX 0 C37 1 0.692440 0.571841 0.280963 11.00000 0.02494 0.07097 = 0.10419 0.00590 -0.00456 -0.00240 AFIX 23 H37A 2 0.722299 0.589404 0.311857 11.00000 -1.20000 H37B 2 0.694105 0.527745 0.284736 11.00000 -1.20000 AFIX 0 C38 1 0.736453 0.588795 0.232582 11.00000 0.02561 0.05683 = 0.12107 0.00074 0.00376 -0.00391 C39 1 0.532064 0.705892 0.215666 11.00000 0.04467 0.06056 = 0.07892 0.01097 0.00569 0.00085 AFIX 137 H39A 2 0.518130 0.733994 0.187063 11.00000 -1.50000 H39B 2 0.577544 0.679118 0.203896 11.00000 -1.50000 H39C 2 0.550812 0.728231 0.247058 11.00000 -1.50000 AFIX 0 C40 1 0.355391 0.794072 0.186447 11.00000 0.07179 0.04330 = 0.07602 0.00924 -0.01648 -0.01449 AFIX 137 H40A 2 0.346024 0.837349 0.188918 11.00000 -1.50000 H40B 2 0.308961 0.775691 0.166373 11.00000 -1.50000 H40C 2 0.409208 0.786379 0.168241 11.00000 -1.50000 AFIX 0 C41 1 0.215161 0.823920 0.258972 11.00000 0.03989 0.04449 = 0.08688 0.00101 0.00027 0.00008 AFIX 23 H41A 2 0.220102 0.835662 0.221159 11.00000 -1.20000 H41B 2 0.155145 0.813401 0.265643 11.00000 -1.20000 AFIX 0 C42 1 0.237574 0.876543 0.292604 11.00000 0.03261 0.05493 = 0.06701 0.01677 0.00856 0.00309 C43 1 0.425131 0.802813 0.274567 11.00000 0.04159 0.04711 = 0.05848 0.00906 0.00313 -0.00673 AFIX 23 H43A 2 0.477177 0.806097 0.252786 11.00000 -1.20000 H43B 2 0.403222 0.843924 0.279767 11.00000 -1.20000 AFIX 0 C44 1 0.450333 0.778688 0.328396 11.00000 0.04500 0.06694 = 0.05516 -0.01373 -0.00225 -0.00148 AFIX 23 H44A 2 0.462652 0.735351 0.325582 11.00000 -1.20000 H44B 2 0.402965 0.784008 0.353764 11.00000 -1.20000 AFIX 0 C45 1 0.529376 0.811932 0.348981 11.00000 0.03582 0.05899 = 0.05722 0.00858 0.00252 0.00183 C46 1 0.585194 0.877756 0.418183 11.00000 0.04176 0.05546 = 0.06950 0.00216 0.00237 -0.01974 AFIX 23 H46A 2 0.562775 0.917328 0.428953 11.00000 -1.20000 H46B 2 0.630704 0.884660 0.391799 11.00000 -1.20000 AFIX 0 C47 1 0.622108 0.848019 0.465338 11.00000 0.05380 0.04595 = 0.06757 -0.00431 0.00169 -0.01703 AFIX 13 H47 2 0.652093 0.810593 0.454300 11.00000 -1.20000 AFIX 0 C48 1 0.682551 0.888505 0.495054 11.00000 0.05094 0.07403 = 0.09324 -0.00742 -0.00922 -0.02125 AFIX 33 H48A 2 0.730808 0.898346 0.472143 11.00000 -1.50000 H48B 2 0.702900 0.868015 0.527043 11.00000 -1.50000 H48C 2 0.653117 0.925393 0.505236 11.00000 -1.50000 AFIX 0 C49 1 0.513082 0.668775 0.470599 11.00000 0.04839 0.04420 = 0.05563 0.00308 -0.00793 -0.00801 AFIX 13 H49 2 0.529306 0.653837 0.506658 11.00000 -1.20000 AFIX 0 C50 1 0.426627 0.644765 0.456542 11.00000 0.03644 0.05115 = 0.05138 -0.00206 -0.00134 -0.00040 AFIX 13 H50 2 0.389953 0.640444 0.488729 11.00000 -1.20000 AFIX 0 C51 1 0.448289 0.585590 0.433139 11.00000 0.03570 0.05720 = 0.06373 0.00364 -0.01120 -0.00360 AFIX 13 H51 2 0.453453 0.555707 0.462552 11.00000 -1.20000 AFIX 0 C52 1 0.571180 0.639915 0.429021 11.00000 0.04171 0.07042 = 0.07853 -0.00867 -0.00469 -0.01620 AFIX 13 H52 2 0.581709 0.669453 0.399897 11.00000 -1.20000 AFIX 0 C53 1 0.655680 0.619253 0.450961 11.00000 0.06556 0.06804 = 0.09496 -0.01974 0.00275 -0.00687 PART 1 AFIX 23 H53A 2 0.689459 0.600672 0.422199 21.00000 -1.20000 H53B 2 0.687610 0.654128 0.464687 21.00000 -1.20000 PART 2 H53C 2 0.653520 0.579082 0.465533 -21.00000 -1.20000 H53D 2 0.678577 0.646752 0.477113 -21.00000 -1.20000 AFIX 0 PART 0 C54 1 0.371694 0.588621 0.347491 11.00000 0.02580 0.04121 = 0.06549 0.00141 0.00137 -0.00705 AFIX 43 H54 2 0.407359 0.618256 0.332225 11.00000 -1.20000 AFIX 0 C55 1 0.193234 0.494094 0.359949 11.00000 0.03653 0.04933 = 0.05339 -0.00015 0.00159 -0.00705 AFIX 43 H55 2 0.153310 0.499142 0.332043 11.00000 -1.20000 AFIX 0 C56 1 0.178694 0.454476 0.400200 11.00000 0.04613 0.07124 = 0.05342 -0.00771 0.00940 -0.00981 C57 1 0.237784 0.446706 0.442764 11.00000 0.07057 0.07737 = 0.04767 0.00723 -0.00431 -0.02131 C58 1 0.307319 0.483389 0.445214 11.00000 0.04735 0.06852 = 0.04338 -0.00200 -0.00628 -0.00052 AFIX 43 H58 2 0.344850 0.481534 0.474692 11.00000 -1.20000 AFIX 0 C59 1 0.322073 0.523430 0.403790 11.00000 0.03390 0.04398 = 0.05078 0.00159 -0.00374 0.00232 C60 1 0.269213 0.527343 0.360939 11.00000 0.03248 0.04851 = 0.05575 -0.00588 -0.00246 0.00729 C61 1 0.097303 0.417051 0.400573 11.00000 0.05766 0.09221 = 0.07373 -0.00090 0.00846 -0.02317 AFIX 137 H61A 2 0.111383 0.374897 0.394389 11.00000 -1.50000 H61B 2 0.059263 0.431163 0.372448 11.00000 -1.50000 H61C 2 0.069213 0.421160 0.435119 11.00000 -1.50000 AFIX 0 C62 1 0.225144 0.398846 0.484064 11.00000 0.11579 0.07215 = 0.06755 0.01098 -0.02742 -0.04683 AFIX 137 H62A 2 0.172835 0.406810 0.503839 11.00000 -1.50000 H62B 2 0.273338 0.398819 0.508635 11.00000 -1.50000 H62C 2 0.221025 0.359729 0.466626 11.00000 -1.50000 AFIX 0 C63 1 0.260911 0.598009 0.160712 11.00000 0.04117 0.04935 = 0.05448 -0.01176 0.00436 -0.00246 C64 1 0.184256 0.596523 0.138340 11.00000 0.05248 0.07146 = 0.04514 -0.00053 -0.00286 -0.01337 AFIX 93 H64A 2 0.178581 0.601229 0.100984 11.00000 -1.20000 H64B 2 0.135360 0.590760 0.159770 11.00000 -1.20000 AFIX 66 C65 1 0.335462 0.606941 0.126966 11.00000 0.04097 0.07788 = 0.05242 -0.01052 -0.01064 -0.00670 C66 1 0.384503 0.558689 0.110513 11.00000 0.08213 0.14664 = 0.07437 0.00993 0.01042 0.04088 AFIX 43 H66 2 0.369211 0.519157 0.120595 11.00000 -1.20000 AFIX 65 C67 1 0.455920 0.568278 0.079308 11.00000 0.07599 0.25543 = 0.08130 0.05418 0.01922 0.00112 AFIX 43 H67 2 0.489437 0.535300 0.068062 11.00000 -1.20000 AFIX 65 C68 1 0.478296 0.626118 0.064556 11.00000 0.07138 0.26150 = 0.07961 0.04292 0.00672 -0.02755 AFIX 43 H68 2 0.527106 0.632672 0.043228 11.00000 -1.20000 AFIX 65 C69 1 0.429255 0.674370 0.081009 11.00000 0.09522 0.23941 = 0.06673 0.02289 0.00777 -0.04776 AFIX 43 H69 2 0.444548 0.713902 0.070926 11.00000 -1.20000 AFIX 65 C70 1 0.357838 0.664783 0.112214 11.00000 0.09132 0.10939 = 0.05513 -0.00841 0.00517 -0.04853 AFIX 43 H70 2 0.324322 0.697761 0.123459 11.00000 -1.20000 AFIX 0 N1 3 0.167347 0.614857 0.259159 11.00000 0.02051 0.05625 = 0.04983 -0.00519 0.00106 0.00429 N2 3 0.231761 0.508838 0.232138 11.00000 0.03550 0.04947 = 0.05632 -0.01093 0.00009 -0.00806 N3 3 0.393594 0.568273 0.230924 11.00000 0.02672 0.04551 = 0.05943 -0.01030 0.00483 -0.00042 N4 3 0.303386 0.669298 0.244393 11.00000 0.03148 0.04596 = 0.04950 -0.00754 -0.00237 0.00195 N5 3 -0.070979 0.766009 0.185615 11.00000 0.05980 0.05947 = 0.09118 -0.00475 -0.01673 0.01424 AFIX 93 H5A 2 -0.122330 0.768930 0.172216 11.00000 -1.20000 H5B 2 -0.043635 0.798438 0.195623 11.00000 -1.20000 AFIX 0 N6 3 -0.098781 0.604867 0.441963 11.00000 0.08375 0.12572 = 0.07838 0.00581 0.01408 -0.04389 AFIX 93 H6A 2 -0.111442 0.587338 0.472261 11.00000 -1.20000 H6B 2 -0.074204 0.640228 0.441943 11.00000 -1.20000 AFIX 0 N7 3 0.064493 0.352106 0.103196 11.00000 0.05189 0.07421 = 0.07754 -0.02464 -0.00022 -0.00818 AFIX 93 H7A 2 0.061357 0.317155 0.087185 11.00000 -1.20000 H7B 2 0.017948 0.372342 0.110158 11.00000 -1.20000 AFIX 0 N8 3 0.369014 0.313726 0.382322 11.00000 0.05640 0.08326 = 0.08018 0.01545 -0.01058 -0.00016 AFIX 93 H8A 2 0.367853 0.289458 0.409861 11.00000 -1.20000 H8B 2 0.411646 0.338688 0.378160 11.00000 -1.20000 AFIX 0 N9 3 0.758134 0.647846 0.227234 11.00000 0.06908 0.06270 = 0.12426 -0.00436 0.01457 -0.01791 AFIX 93 H9A 2 0.784277 0.660186 0.198347 11.00000 -1.20000 H9B 2 0.745924 0.673452 0.252684 11.00000 -1.20000 AFIX 0 N10 3 0.225539 0.930288 0.270378 11.00000 0.06785 0.03732 = 0.09527 0.00658 -0.00403 -0.00590 AFIX 93 H10A 2 0.233503 0.963004 0.289207 11.00000 -1.20000 H10B 2 0.209659 0.932918 0.236932 11.00000 -1.20000 AFIX 0 N11 3 0.517841 0.843982 0.393168 11.00000 0.04317 0.05491 = 0.06847 -0.00889 0.00357 -0.00893 AFIX 43 H11 2 0.467124 0.844602 0.407709 11.00000 -1.20000 AFIX 0 N12 3 0.386934 0.563381 0.394611 11.00000 0.04462 0.04597 = 0.05001 0.00678 -0.01017 -0.00310 N13 3 0.302422 0.568549 0.324089 11.00000 0.03381 0.03125 = 0.05700 -0.00710 -0.00606 -0.00221 O1 4 -0.073901 0.667404 0.176501 11.00000 0.05302 0.07752 = 0.09387 -0.00415 -0.00820 -0.00035 O2 4 -0.151168 0.528542 0.399863 11.00000 0.11046 0.08384 = 0.14625 -0.01129 0.00924 -0.04848 O3 4 0.204174 0.348603 0.108270 11.00000 0.05771 0.15582 = 0.12541 -0.09062 0.00072 0.00386 O4 4 0.246186 0.278972 0.351103 11.00000 0.05036 0.08122 = 0.10521 0.02822 -0.02000 -0.01418 O5 4 0.754621 0.552967 0.195580 11.00000 0.06152 0.06516 = 0.13067 -0.01407 0.01195 -0.00828 O6 4 0.259778 0.871657 0.339297 11.00000 0.05066 0.06739 = 0.07206 0.00357 0.00464 0.00313 O7 4 0.595714 0.808734 0.324284 11.00000 0.04261 0.07294 = 0.07482 -0.00763 0.00028 -0.00541 O8 4 0.551683 0.833200 0.500403 11.00000 0.04117 0.05396 = 0.06666 -0.00674 -0.00030 -0.00320 O9 4 0.617918 0.743564 0.547551 11.00000 0.06552 0.05858 = 0.08437 -0.01758 -0.02294 -0.01077 O10 4 0.464860 0.769916 0.557404 11.00000 0.08979 0.06705 = 0.08155 0.00264 0.02455 0.00974 O11 4 0.519088 0.731948 0.469985 11.00000 0.06777 0.03992 = 0.07352 0.00164 -0.01327 -0.00250 O13 4 0.527256 0.591161 0.408127 11.00000 0.04059 0.06106 = 0.06603 -0.01297 -0.01005 -0.00364 O14 4 0.387153 0.681157 0.416893 11.00000 0.04535 0.05867 = 0.05996 -0.00739 -0.01580 0.00622 AFIX 147 H14 2 0.370464 0.713285 0.430725 11.00000 -1.50000 AFIX 0 PART 1 O15A 4 0.642853 0.576042 0.493601 21.00000 0.07255 0.07688 = 0.09241 -0.00306 -0.02582 0.00088 AFIX 3 H15A 2 0.636766 0.595027 0.527201 21.00000 -1.50000 AFIX 0 PART 2 O15B 4 0.717964 0.615273 0.408234 -21.00000 0.07255 0.07688 = 0.09241 -0.00306 -0.02582 0.00088 AFIX 3 H15B 2 0.761357 0.585843 0.406774 -21.00000 -1.50000 AFIX 0 PART 0 P1 5 0.539657 0.767646 0.523388 11.00000 0.04622 0.04863 = 0.06130 -0.00235 -0.00517 -0.00307 CO1 6 0.276190 0.587675 0.239237 11.00000 0.02887 0.04583 = 0.05067 -0.00369 -0.00142 -0.00143 MOLE 2 O1W 4 0.786727 0.737183 0.532370 11.00000 0.05897 0.07327 = 0.06775 0.00066 -0.01481 -0.01302 AFIX 3 H1WA 2 0.727228 0.739388 0.537891 11.00000 -1.50000 H1WB 2 0.790559 0.736801 0.494668 11.00000 -1.50000 AFIX 0 MOLE 3 O2W 4 0.352034 0.872711 0.435710 11.00000 0.05259 0.09636 = 0.10157 0.00069 0.01823 -0.00570 AFIX 3 H2WA 2 0.329789 0.835309 0.446920 11.00000 -1.50000 H2WB 2 0.321131 0.872375 0.403260 11.00000 -1.50000 AFIX 0 MOLE 4 O3W 4 0.124460 0.868391 0.409203 11.00000 0.06382 0.09236 = 0.09018 0.00174 0.02068 -0.01311 AFIX 3 H3WA 2 0.170984 0.869538 0.385273 11.00000 -1.50000 H3WB 2 0.121974 0.829532 0.424537 11.00000 -1.50000 AFIX 0 MOLE 5 O4W 4 0.203272 0.236113 0.075498 11.00000 0.07071 0.10706 = 0.12696 0.00742 0.00894 0.02120 AFIX 3 H4WA 2 0.203822 0.276495 0.087152 11.00000 -1.50000 H4WB 2 0.144019 0.233864 0.068946 11.00000 -1.50000 AFIX 0 MOLE 6 O5W 4 0.719565 0.720102 0.318326 11.00000 0.08853 0.08993 = 0.14718 -0.04579 -0.02076 0.02552 AFIX 3 H5WA 2 0.677389 0.750393 0.319872 11.00000 -1.50000 H5WB 2 0.744849 0.725363 0.352188 11.00000 -1.50000 AFIX 0 MOLE 7 O6W 4 0.290461 0.203901 0.436233 11.00000 0.15240 0.09578 = 0.13302 0.03004 -0.01326 -0.01328 AFIX 3 H6WA 2 0.275647 0.229487 0.407547 11.00000 -1.50000 H6WB 2 0.280294 0.163073 0.428036 11.00000 -1.50000 AFIX 0 MOLE 8 O7W 4 0.806568 0.433616 0.341156 11.00000 0.12664 0.09538 = 0.13019 -0.02800 -0.00169 -0.01253 AFIX 3 H7WA 2 0.821738 0.467813 0.361526 11.00000 -1.50000 H7WB 2 0.767354 0.419063 0.366740 11.00000 -1.50000 AFIX 0 MOLE 9 O8W 4 0.740084 0.580088 0.089005 11.00000 0.30258 0.09081 = 0.14399 -0.01832 -0.00704 -0.03237 AFIX 3 H8WA 2 0.745137 0.570686 0.125675 11.00000 -1.50000 H8WB 2 0.741558 0.559480 0.055923 11.00000 -1.50000 AFIX 0 MOLE 10 O9W 4 0.512685 0.392524 0.405165 11.00000 0.09763 0.29928 = 0.13827 0.01386 -0.02586 -0.06503 AFIX 3 H9WA 2 0.572229 0.391074 0.409784 11.00000 -1.50000 H9WB 2 0.513664 0.416623 0.436258 11.00000 -1.50000 AFIX 0 MOLE 11 O10W 4 0.933246 0.351839 0.337911 11.00000 0.11817 0.10850 = 0.19057 -0.03490 -0.03030 0.01387 AFIX 3 H10C 2 0.888839 0.380443 0.339060 11.00000 -1.50000 H10D 2 0.935319 0.326206 0.368026 11.00000 -1.50000 AFIX 0 MOLE 12 O11W 4 0.688229 0.390488 0.417234 11.00000 0.09277 0.13946 = 0.23369 -0.05834 -0.00582 -0.00609 AFIX 3 H11A 2 0.709768 0.421368 0.439811 11.00000 -1.50000 H11B 2 0.713261 0.354236 0.429477 11.00000 -1.50000 AFIX 0 MOLE 13 PART 1 O12W 4 0.755208 0.484027 0.487631 31.00000 0.05714 0.04487 = 0.12373 -0.00048 0.04364 -0.00192 AFIX 3 H12A 2 0.786575 0.499047 0.458099 31.00000 -1.50000 H12B 2 0.716220 0.516235 0.489718 31.00000 -1.50000 AFIX 0 PART 2 O12V 4 0.816184 0.515871 0.527539 -31.00000 0.15229 AFIX 3 H12C 2 0.826126 0.519952 0.490634 -31.00000 -1.50000 H12D 2 0.828888 0.555023 0.540939 -31.00000 -1.50000 AFIX 0 MOLE 14 PART 0 O13W 4 0.934486 0.574380 0.095650 11.00000 0.17035 0.21096 = 0.15090 -0.03844 0.04227 -0.03754 AFIX 3 H13A 2 0.874363 0.575747 0.093710 11.00000 -1.50000 H13B 2 0.932428 0.601577 0.119190 11.00000 -1.50000 AFIX 0 MOLE 15 O14W 4 0.985487 0.530314 0.002533 11.00000 0.17860 0.16453 = 0.18332 0.03120 0.07384 0.03636 AFIX 3 H14A 2 0.967539 0.546126 0.035613 11.00000 -1.50000 H14B 2 0.946303 0.498191 -0.000292 11.00000 -1.50000 AFIX 0 MOLE 16 O15W 4 0.760489 0.285679 0.454058 11.00000 0.19105 0.12568 = 0.23360 0.01909 -0.02404 0.00739 AFIX 3 H15C 2 0.819001 0.282407 0.445641 11.00000 -1.50000 H15D 2 0.770353 0.289166 0.491184 11.00000 -1.50000 AFIX 0 MOLE 17 C1A 1 -0.075754 0.738878 0.046981 11.00000 0.15919 AFIX 33 H1A 2 -0.097061 0.773849 0.066331 11.00000 -1.50000 H1B 2 -0.096896 0.702269 0.063854 11.00000 -1.50000 H1C 2 -0.095406 0.740476 0.010060 11.00000 -1.50000 AFIX 0 C2A 1 0.013479 0.738937 0.047986 11.00000 0.14449 C3A 1 0.064819 0.695885 0.022558 11.00000 0.27257 AFIX 33 H3A 2 0.124615 0.704787 0.029523 11.00000 -1.50000 H3B 2 0.054359 0.696968 -0.015823 11.00000 -1.50000 H3C 2 0.051145 0.655996 0.036312 11.00000 -1.50000 AFIX 0 O1A 4 0.060343 0.775656 0.070524 11.00000 0.18183 HKLF 4 REM 11m_naree4_0f in P2(1)2(1)2(1) REM R1 = 0.0954 for 9586 Fo > 4sig(Fo) and 0.1631 for all 17377 data REM 1052 parameters refined using 59 restraints END WGHT 0.1788 0.0000 REM Highest difference peak 0.681, deepest hole -0.467, 1-sigma level 0.098 Q1 1 0.8577 0.3051 0.3749 11.00000 0.05 0.68 Q2 1 0.2767 0.6314 0.2149 11.00000 0.05 0.68 Q3 1 0.2191 0.6061 0.2480 11.00000 0.05 0.62 Q4 1 0.3360 0.5934 0.2391 11.00000 0.05 0.58 Q5 1 -0.1182 0.7161 0.2486 11.00000 0.05 0.56 Q6 1 0.2912 0.6220 0.2673 11.00000 0.05 0.53 Q7 1 0.9916 0.4767 0.0583 11.00000 0.05 0.50 Q8 1 -0.0895 0.5064 0.3812 11.00000 0.05 0.45 Q9 1 0.7041 0.6245 0.3793 11.00000 0.05 0.45 Q10 1 0.7346 0.6531 0.1685 11.00000 0.05 0.43 Q11 1 0.8776 0.5177 0.5384 11.00000 0.05 0.42 Q12 1 -0.0785 0.7208 0.2240 11.00000 0.05 0.42 Q13 1 0.8806 0.4211 0.3215 11.00000 0.05 0.41 Q14 1 0.8797 0.3609 0.4614 11.00000 0.05 0.40 Q15 1 0.4586 0.6419 0.2716 11.00000 0.05 0.39 Q16 1 1.0174 0.5868 0.0138 11.00000 0.05 0.38 Q17 1 0.2729 0.5553 0.2059 11.00000 0.05 0.38 Q18 1 -0.0357 0.6252 0.3799 11.00000 0.05 0.38 Q19 1 0.2844 0.5872 0.2860 11.00000 0.05 0.37 Q20 1 0.5544 0.4429 0.4324 11.00000 0.05 0.36 Q21 1 0.6779 0.5171 0.3581 11.00000 0.05 0.35 Q22 1 0.8709 0.3034 0.4180 11.00000 0.05 0.34 Q23 1 0.3837 0.6411 0.1105 11.00000 0.05 0.34 Q24 1 0.3707 0.7414 0.2207 11.00000 0.05 0.33 Q25 1 0.5292 0.5795 0.3789 11.00000 0.05 0.33 Q26 1 0.6410 0.4650 0.3893 11.00000 0.05 0.32 Q27 1 0.5828 0.5987 0.3997 11.00000 0.05 0.31 Q28 1 0.3763 0.7025 0.0853 11.00000 0.05 0.31 Q29 1 -0.0431 0.5829 0.3420 11.00000 0.05 0.31 Q30 1 0.5616 0.8578 0.4607 11.00000 0.05 0.31 Q31 1 0.3696 0.7471 0.2594 11.00000 0.05 0.30 Q32 1 0.9547 0.5684 0.0470 11.00000 0.05 0.30 Q33 1 0.7798 0.5860 0.1667 11.00000 0.05 0.30 Q34 1 0.5415 0.3402 0.4152 11.00000 0.05 0.30 Q35 1 -0.0555 0.6155 0.3118 11.00000 0.05 0.29 Q36 1 0.3563 0.5812 0.3003 11.00000 0.05 0.29 Q37 1 0.5231 0.8069 0.5524 11.00000 0.05 0.29 Q38 1 0.4762 0.8210 0.3104 11.00000 0.05 0.28 Q39 1 0.1617 0.5874 0.2317 11.00000 0.05 0.28 Q40 1 0.7342 0.5164 0.5691 11.00000 0.05 0.28 Q41 1 0.0569 0.6803 0.0237 11.00000 0.05 0.28 Q42 1 0.7773 0.5167 0.4297 11.00000 0.05 0.28 Q43 1 0.0448 0.6026 0.2428 11.00000 0.05 0.28 Q44 1 0.2598 0.4993 0.2019 11.00000 0.05 0.27 Q45 1 0.6898 0.7228 0.2476 11.00000 0.05 0.27 Q46 1 -0.0461 0.5648 0.4578 11.00000 0.05 0.27 Q47 1 0.1818 0.6697 0.2479 11.00000 0.05 0.27 Q48 1 -0.1021 0.4771 0.4470 11.00000 0.05 0.27 Q49 1 0.5294 0.6205 0.3933 11.00000 0.05 0.26 Q50 1 0.5466 0.8585 0.3325 11.00000 0.05 0.26 Q51 1 0.2598 0.6811 0.3398 11.00000 0.05 0.26 Q52 1 0.2726 0.7077 0.2478 11.00000 0.05 0.26 Q53 1 -0.0493 0.6575 0.0415 11.00000 0.05 0.26 Q54 1 0.4935 0.6992 0.2482 11.00000 0.05 0.26 Q55 1 0.2316 0.4812 0.3326 11.00000 0.05 0.26 Q56 1 -0.0481 0.4801 0.4109 11.00000 0.05 0.26 Q57 1 0.2258 0.4820 0.2015 11.00000 0.05 0.26 Q58 1 0.5795 0.7190 0.2504 11.00000 0.05 0.25 Q59 1 0.3482 0.7725 0.3867 11.00000 0.05 0.25 Q60 1 0.2235 0.7226 0.2764 11.00000 0.05 0.25 Q61 1 0.4149 0.5504 0.0673 11.00000 0.05 0.25 Q62 1 0.3448 0.1939 0.4738 11.00000 0.05 0.25 Q63 1 0.8450 0.7380 0.5398 11.00000 0.05 0.25 Q64 1 0.0769 0.8976 0.4399 11.00000 0.05 0.25 Q65 1 0.3184 0.5122 0.3556 11.00000 0.05 0.25 Q66 1 0.3484 0.3778 0.1725 11.00000 0.05 0.25 Q67 1 0.7317 0.5163 0.3941 11.00000 0.05 0.25 Q68 1 0.4017 0.6020 0.2396 11.00000 0.05 0.25 Q69 1 0.3230 0.7932 0.2215 11.00000 0.05 0.25 Q70 1 0.4295 0.5440 0.3863 11.00000 0.05 0.25 Q71 1 0.5025 0.8736 0.3477 11.00000 0.05 0.25 Q72 1 0.4083 0.5533 0.3765 11.00000 0.05 0.25 Q73 1 0.5618 0.7396 0.2381 11.00000 0.05 0.24 Q74 1 0.3203 0.6003 0.3121 11.00000 0.05 0.24 Q75 1 0.7937 0.5436 0.1557 11.00000 0.05 0.24 Q76 1 0.0926 0.5397 0.1904 11.00000 0.05 0.24 Q77 1 0.0262 0.7000 0.2398 11.00000 0.05 0.24 Q78 1 0.0972 0.5606 0.2316 11.00000 0.05 0.24 Q79 1 0.3935 0.5009 0.0784 11.00000 0.05 0.24 Q80 1 0.1444 0.7222 0.3961 11.00000 0.05 0.24 Q81 1 0.5309 0.6022 0.5481 11.00000 0.05 0.24 Q82 1 0.1981 0.6450 0.1558 11.00000 0.05 0.24 Q83 1 0.3090 0.7318 0.2413 11.00000 0.05 0.24 Q84 1 0.2178 0.8687 0.3178 11.00000 0.05 0.24 Q85 1 0.3222 0.3388 0.3824 11.00000 0.05 0.24 Q86 1 0.1978 0.2342 0.4383 11.00000 0.05 0.24 Q87 1 0.7334 0.5736 0.3567 11.00000 0.05 0.24 Q88 1 0.2021 0.2022 0.4273 11.00000 0.05 0.24 Q89 1 0.1910 0.4498 0.3400 11.00000 0.05 0.24 Q90 1 0.1771 0.6421 0.3129 11.00000 0.05 0.24 Q91 1 0.0783 0.7778 0.2359 11.00000 0.05 0.23 Q92 1 0.5102 0.5784 0.4295 11.00000 0.05 0.23 Q93 1 0.2985 0.6570 0.3593 11.00000 0.05 0.23 Q94 1 0.1819 0.8627 0.2572 11.00000 0.05 0.23 Q95 1 0.8003 0.3261 0.4919 11.00000 0.05 0.23 Q96 1 0.2649 0.5419 0.3983 11.00000 0.05 0.23 Q97 1 0.0389 0.5146 0.2510 11.00000 0.05 0.23 Q98 1 0.0339 0.6627 0.2709 11.00000 0.05 0.23 Q99 1 0.3195 0.3810 0.5347 11.00000 0.05 0.23 Q100 1 0.3234 0.4896 0.3612 11.00000 0.05 0.23 ;