data_rhc01 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H54 N6 O7, C H4 O, H2 O' _chemical_formula_sum 'C53 H60 N6 O9' _chemical_formula_weight 925.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0181 0.0091 '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' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2yb' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 10.6276(4) _cell_length_b 17.6706(6) _cell_length_c 12.8917(4) _cell_angle_alpha 90.00 _cell_angle_beta 104.187(2) _cell_angle_gamma 90.00 _cell_volume 2347.17(14) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 9428 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 66.5 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.64 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.309 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 984 _exptl_absorpt_coefficient_mu 0.731 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6520 _exptl_absorpt_correction_T_max 0.8418 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2001)' _exptl_special_details ; ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD Bruker APEXII' _diffrn_measurement_method '\f and \w frames' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 67703 _diffrn_reflns_av_R_equivalents 0.0272 _diffrn_reflns_av_sigmaI/netI 0.0132 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.54 _diffrn_reflns_theta_max 67.16 _reflns_number_total 7859 _reflns_number_gt 7855 _reflns_threshold_expression I>2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; ; _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^)+(0.0530P)^2^+0.9000P] 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 0.05(11) _chemical_absolute_configuration ad _refine_ls_number_reflns 7859 _refine_ls_number_parameters 635 _refine_ls_number_restraints 21 _refine_ls_R_factor_all 0.0316 _refine_ls_R_factor_gt 0.0316 _refine_ls_wR_factor_ref 0.0845 _refine_ls_wR_factor_gt 0.0845 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.013 _refine_ls_shift/su_max 0.033 _refine_ls_shift/su_mean 0.001 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.0875(2) 0.18709(10) 0.34114(15) 0.0283(4) Uani 1 1 d DU . . H1A H 0.0939 0.1700 0.4154 0.034 Uiso 0.594(7) 1 calc PR A 1 H1B H 0.1598 0.1650 0.3152 0.034 Uiso 0.594(7) 1 calc PR A 1 H1'A H 0.1144 0.1636 0.2803 0.034 Uiso 0.406(7) 1 d PR A 2 H1'B H 0.1462 0.1697 0.4090 0.034 Uiso 0.406(7) 1 d PR A 2 C2 C -0.0432(2) 0.16719(17) 0.2679(3) 0.0298(11) Uani 0.594(7) 1 d PDU A 1 H2A H -0.0352 0.1605 0.1935 0.036 Uiso 0.594(7) 1 calc PR A 1 H2B H -0.0767 0.1196 0.2916 0.036 Uiso 0.594(7) 1 calc PR A 1 C2' C -0.0502(3) 0.1706(2) 0.3390(4) 0.0300(14) Uani 0.406(7) 1 d PDU A 2 H2'A H -0.0625 0.1702 0.4127 0.036 Uiso 0.406(7) 1 calc PR A 2 H2'B H -0.0752 0.1204 0.3063 0.036 Uiso 0.406(7) 1 calc PR A 2 C3 C -0.13219(19) 0.23141(11) 0.27405(16) 0.0316(4) Uani 1 1 d DU . . H3A H -0.1746 0.2238 0.3336 0.038 Uiso 0.594(7) 1 calc PR A 1 H3B H -0.2002 0.2362 0.2064 0.038 Uiso 0.594(7) 1 calc PR A 1 H3'A H -0.1579 0.2183 0.1971 0.038 Uiso 0.406(7) 1 d PR A 2 H3'B H -0.2113 0.2389 0.3004 0.038 Uiso 0.406(7) 1 d PR A 2 C4 C -0.04635(17) 0.30156(11) 0.29325(15) 0.0237(4) Uani 1 1 d . A . C5 C -0.07414(16) 0.36028(11) 0.37305(14) 0.0220(4) Uani 1 1 d . . . H5A H -0.0938 0.3343 0.4352 0.026 Uiso 1 1 calc R A . H5B H -0.1501 0.3915 0.3383 0.026 Uiso 1 1 calc R . . C6 C 0.04696(15) 0.41123(10) 0.41064(13) 0.0169(3) Uani 1 1 d . A . H6 H 0.0170 0.4650 0.4025 0.020 Uiso 1 1 calc R . . C7 C 0.11895(15) 0.39882(10) 0.53143(13) 0.0172(3) Uani 1 1 d . . . C8 C 0.25472(15) 0.42958(9) 0.54572(13) 0.0145(3) Uani 1 1 d . A . N9 N 0.34951(13) 0.41725(8) 0.63102(11) 0.0150(3) Uani 1 1 d . . . C10 C 0.47079(16) 0.44483(9) 0.61502(12) 0.0151(3) Uani 1 1 d . A . C11 C 0.59125(16) 0.44232(10) 0.68800(12) 0.0162(3) Uani 1 1 d . . . C12 C 0.62152(17) 0.40534(10) 0.79238(13) 0.0201(3) Uani 1 1 d . A . H12 H 0.5592 0.3737 0.8125 0.024 Uiso 1 1 calc R . . C13 C 0.73749(17) 0.41634(11) 0.85922(14) 0.0227(4) Uani 1 1 d . . . H13 H 0.7607 0.3888 0.9245 0.027 Uiso 1 1 calc R A . C14 C 0.83189(17) 0.47182(11) 0.83232(13) 0.0231(4) Uani 1 1 d . A . O15 O 0.81680(11) 0.47491(8) 0.71615(9) 0.0218(3) Uani 1 1 d . . . C16 C 0.69374(15) 0.47454(10) 0.65195(13) 0.0173(3) Uani 1 1 d . A . C17 C 0.67682(16) 0.50080(10) 0.54785(13) 0.0182(3) Uani 1 1 d . . . H17 H 0.7495 0.5185 0.5243 0.022 Uiso 1 1 calc R A . C18 C 0.55368(16) 0.50142(10) 0.47759(13) 0.0179(3) Uani 1 1 d . A . H18 H 0.5422 0.5193 0.4064 0.021 Uiso 1 1 calc R . . C19 C 0.44865(15) 0.47558(9) 0.51303(12) 0.0148(3) Uani 1 1 d . . . C20 C 0.30249(15) 0.47825(9) 0.46703(12) 0.0146(3) Uani 1 1 d . A . C21 C 0.25020(15) 0.45477(9) 0.34763(12) 0.0141(3) Uani 1 1 d . . . H21 H 0.3222 0.4311 0.3215 0.017 Uiso 1 1 calc R A . C22 C 0.13644(15) 0.39815(9) 0.33281(13) 0.0156(3) Uani 1 1 d . A . C23 C 0.18740(16) 0.31688(10) 0.35074(13) 0.0178(3) Uani 1 1 d . . . O23 O 0.30282(11) 0.29971(7) 0.37732(9) 0.0225(3) Uani 1 1 d . A . N24 N 0.08644(15) 0.26969(9) 0.33373(12) 0.0226(3) Uani 1 1 d . A . N25 N 0.05495(14) 0.40058(9) 0.22254(11) 0.0184(3) Uani 1 1 d . . . H25 H 0.093(2) 0.4221(13) 0.1727(17) 0.022 Uiso 1 1 d . . . C26 C -0.03993(17) 0.34720(10) 0.19447(14) 0.0218(4) Uani 1 1 d . A . O26 O -0.10991(13) 0.33894(8) 0.10490(10) 0.0304(3) Uani 1 1 d . . . C27 C 0.12852(16) 0.31533(10) 0.56956(14) 0.0204(4) Uani 1 1 d . A . H27A H 0.1560 0.3138 0.6479 0.031 Uiso 1 1 d R . . H27B H 0.1922 0.2885 0.5396 0.031 Uiso 1 1 d R . . H27C H 0.0436 0.2909 0.5454 0.031 Uiso 1 1 d R . . C28 C 0.04314(17) 0.44203(11) 0.60020(14) 0.0229(4) Uani 1 1 d . A . H28A H 0.0342 0.4952 0.5779 0.034 Uiso 1 1 d R . . H28B H 0.0902 0.4390 0.6756 0.034 Uiso 1 1 d R . . H28C H -0.0432 0.4195 0.5909 0.034 Uiso 1 1 d R . . C29 C 0.97196(18) 0.44769(14) 0.87675(14) 0.0338(5) Uani 1 1 d . . . H29A H 0.9864 0.3985 0.8465 0.051 Uiso 1 1 d R A . H29B H 0.9898 0.4436 0.9548 0.051 Uiso 1 1 d R . . H29C H 1.0300 0.4854 0.8576 0.051 Uiso 1 1 d R . . C30 C 0.8056(2) 0.55066(12) 0.87069(16) 0.0328(5) Uani 1 1 d . . . H30A H 0.7180 0.5668 0.8333 0.049 Uiso 1 1 d R A . H30B H 0.8693 0.5864 0.8555 0.049 Uiso 1 1 d R . . H30C H 0.8126 0.5494 0.9479 0.049 Uiso 1 1 d R . . C31 C -0.0304(2) 0.68779(12) 0.14177(16) 0.0329(5) Uani 1 1 d . . . H31A H -0.0582 0.7334 0.1748 0.039 Uiso 1 1 calc R . . H31B H -0.1054 0.6533 0.1182 0.039 Uiso 1 1 calc R . . C32 C 0.0291(2) 0.70875(13) 0.04863(17) 0.0374(5) Uani 1 1 d . . . H32A H -0.0387 0.7122 -0.0193 0.045 Uiso 1 1 calc R . . H32B H 0.0754 0.7577 0.0621 0.045 Uiso 1 1 calc R . . C33 C 0.12272(19) 0.64473(12) 0.04444(14) 0.0283(4) Uani 1 1 d . . . H33A H 0.1921 0.6616 0.0106 0.034 Uiso 1 1 calc R . . H33B H 0.0769 0.6011 0.0039 0.034 Uiso 1 1 calc R . . C34 C 0.17857(17) 0.62403(11) 0.16206(14) 0.0216(4) Uani 1 1 d . A . C35 C 0.30568(17) 0.66373(10) 0.21832(13) 0.0206(4) Uani 1 1 d . . . H35A H 0.2956 0.7193 0.2104 0.025 Uiso 1 1 calc R . . H35B H 0.3767 0.6477 0.1859 0.025 Uiso 1 1 calc R . . C36 C 0.33802(15) 0.64184(9) 0.33791(12) 0.0162(3) Uani 1 1 d . . . H36 H 0.4140 0.6068 0.3491 0.019 Uiso 1 1 calc R . . C37 C 0.38138(17) 0.70799(10) 0.41695(13) 0.0194(4) Uani 1 1 d . . . C38 C 0.39738(16) 0.67395(10) 0.52629(13) 0.0184(3) Uani 1 1 d . . . N39 N 0.47293(15) 0.70756(9) 0.61688(12) 0.0214(3) Uani 1 1 d . . . H39 H 0.532(2) 0.7365(14) 0.6163(17) 0.026 Uiso 1 1 d . . . C40 C 0.45792(16) 0.66910(10) 0.70493(13) 0.0188(3) Uani 1 1 d . . . C41 C 0.51485(17) 0.68435(11) 0.81286(14) 0.0214(4) Uani 1 1 d . . . C42 C 0.61646(18) 0.73997(12) 0.85242(15) 0.0283(4) Uani 1 1 d . . . H42 H 0.6638 0.7610 0.8057 0.034 Uiso 1 1 calc R . . C43 C 0.64220(19) 0.76097(12) 0.95436(15) 0.0297(4) Uani 1 1 d . . . H43 H 0.7128 0.7940 0.9827 0.036 Uiso 1 1 calc R . . C44 C 0.55845(18) 0.73202(11) 1.02484(14) 0.0256(4) Uani 1 1 d . . . O45 O 0.52086(12) 0.65332(8) 0.99533(9) 0.0241(3) Uani 1 1 d . . . C46 C 0.47118(16) 0.64082(10) 0.88754(13) 0.0206(4) Uani 1 1 d . . . C47 C 0.38074(17) 0.58228(10) 0.85652(14) 0.0209(4) Uani 1 1 d . . . H47 H 0.3540 0.5534 0.9094 0.025 Uiso 1 1 calc R . . C48 C 0.33002(17) 0.56629(10) 0.74889(14) 0.0191(3) Uani 1 1 d . . . H48 H 0.2704 0.5257 0.7284 0.023 Uiso 1 1 calc R . . C49 C 0.36687(15) 0.61009(10) 0.67035(13) 0.0168(3) Uani 1 1 d . . . C50 C 0.33200(16) 0.61366(10) 0.55458(13) 0.0163(3) Uani 1 1 d . A . C51 C 0.24720(15) 0.56266(9) 0.47381(12) 0.0152(3) Uani 1 1 d . . . H51 H 0.1612 0.5585 0.4920 0.018 Uiso 1 1 calc R A . C52 C 0.22416(16) 0.59411(9) 0.36021(13) 0.0156(3) Uani 1 1 d . A . C53 C 0.09429(16) 0.63569(10) 0.31979(14) 0.0204(4) Uani 1 1 d . . . O53 O 0.01754(12) 0.65165(8) 0.37398(11) 0.0276(3) Uani 1 1 d . A . N54 N 0.07800(14) 0.64994(9) 0.21522(12) 0.0236(3) Uani 1 1 d . A . N55 N 0.21334(13) 0.52647(8) 0.29103(11) 0.0164(3) Uani 1 1 d . A . C56 C 0.19957(16) 0.53925(11) 0.18477(13) 0.0201(4) Uani 1 1 d . . . O56 O 0.20328(12) 0.49096(8) 0.11753(10) 0.0256(3) Uani 1 1 d . A . C57 C 0.50999(18) 0.73896(11) 0.40039(14) 0.0244(4) Uani 1 1 d . . . H57A H 0.5746 0.6983 0.4115 0.037 Uiso 1 1 d R . . H57B H 0.5411 0.7798 0.4516 0.037 Uiso 1 1 d R . . H57C H 0.4964 0.7586 0.3274 0.037 Uiso 1 1 d R . . C58 C 0.28264(19) 0.77324(11) 0.40467(15) 0.0258(4) Uani 1 1 d . . . H58A H 0.3166 0.8125 0.4579 0.039 Uiso 1 1 d R . . H58B H 0.2004 0.7539 0.4157 0.039 Uiso 1 1 d R . . H58C H 0.2681 0.7948 0.3327 0.039 Uiso 1 1 d R . . C59 C 0.63016(19) 0.72901(13) 1.14185(15) 0.0300(4) Uani 1 1 d . . . H59A H 0.7050 0.6951 1.1507 0.045 Uiso 1 1 d R . . H59B H 0.5718 0.7101 1.1842 0.045 Uiso 1 1 d R . . H59C H 0.6601 0.7799 1.1664 0.045 Uiso 1 1 d R . . C60 C 0.43580(19) 0.78022(12) 1.00740(15) 0.0284(4) Uani 1 1 d . . . H60A H 0.4598 0.8330 1.0256 0.043 Uiso 1 1 d R . . H60B H 0.3812 0.7616 1.0531 0.043 Uiso 1 1 d R . . H60C H 0.3877 0.7770 0.9322 0.043 Uiso 1 1 d R . . O61 O 0.34179(11) 0.38635(7) 0.71999(9) 0.0203(3) Uani 1 1 d . A . O1W O -0.2059(2) 0.55273(14) 0.34281(19) 0.0741(7) Uani 1 1 d D . . H1WA H -0.152(3) 0.5984(16) 0.350(3) 0.089 Uiso 1 1 d D . . H1WB H -0.264(3) 0.550(2) 0.271(2) 0.089 Uiso 1 1 d D . . O1S O -0.4380(2) 0.54538(12) 0.17216(16) 0.0673(6) Uani 1 1 d . . . H1S H -0.4507 0.5787 0.1178 0.081 Uiso 1 1 d R . . C1S C -0.4507(4) 0.46861(19) 0.1378(3) 0.0851(11) Uani 1 1 d . . . H1S1 H -0.3871 0.4569 0.0964 0.128 Uiso 1 1 d R . . H1S2 H -0.5385 0.4603 0.0931 0.128 Uiso 1 1 d R . . H1S3 H -0.4359 0.4356 0.2007 0.128 Uiso 1 1 d 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 C1 0.0422(11) 0.0112(9) 0.0279(10) 0.0004(7) 0.0016(8) -0.0027(8) C2 0.0325(18) 0.0179(17) 0.036(2) -0.0023(14) 0.0032(15) -0.0062(13) C2' 0.046(3) 0.020(2) 0.020(3) -0.0011(18) 0.002(2) -0.0182(19) C3 0.0316(10) 0.0237(10) 0.0322(10) -0.0001(8) -0.0062(8) -0.0132(8) C4 0.0190(8) 0.0203(9) 0.0271(9) 0.0020(7) -0.0030(7) -0.0046(7) C5 0.0145(8) 0.0230(10) 0.0259(9) 0.0030(7) 0.0001(7) -0.0031(7) C6 0.0137(7) 0.0162(9) 0.0198(8) 0.0004(6) 0.0023(6) -0.0008(6) C7 0.0149(8) 0.0165(9) 0.0197(8) 0.0006(6) 0.0033(6) -0.0018(6) C8 0.0155(7) 0.0104(8) 0.0174(8) -0.0007(6) 0.0038(6) 0.0006(6) N9 0.0187(7) 0.0129(7) 0.0139(6) -0.0005(5) 0.0049(5) -0.0008(5) C10 0.0168(8) 0.0127(8) 0.0161(8) -0.0021(6) 0.0045(6) -0.0007(6) C11 0.0184(8) 0.0140(8) 0.0155(7) -0.0029(6) 0.0029(6) 0.0013(6) C12 0.0226(8) 0.0193(9) 0.0179(8) -0.0001(7) 0.0039(7) 0.0008(7) C13 0.0243(9) 0.0273(10) 0.0152(8) -0.0001(7) 0.0024(7) 0.0031(7) C14 0.0204(9) 0.0326(11) 0.0143(8) -0.0020(7) 0.0004(7) -0.0024(7) O15 0.0146(5) 0.0330(7) 0.0154(6) 0.0001(5) -0.0011(4) -0.0005(5) C16 0.0150(8) 0.0176(9) 0.0175(8) -0.0026(6) 0.0006(6) 0.0015(6) C17 0.0155(8) 0.0205(9) 0.0183(8) -0.0012(7) 0.0035(7) -0.0005(6) C18 0.0176(8) 0.0193(9) 0.0163(8) 0.0006(6) 0.0031(6) -0.0002(6) C19 0.0165(8) 0.0130(8) 0.0136(7) -0.0026(6) 0.0013(6) -0.0004(6) C20 0.0153(8) 0.0143(8) 0.0133(8) -0.0015(6) 0.0021(6) -0.0011(6) C21 0.0147(7) 0.0133(8) 0.0141(7) -0.0003(6) 0.0027(6) 0.0001(6) C22 0.0146(7) 0.0138(8) 0.0157(8) -0.0015(6) -0.0015(6) 0.0004(6) C23 0.0200(9) 0.0169(9) 0.0149(8) -0.0019(6) 0.0014(6) 0.0019(7) O23 0.0205(6) 0.0218(7) 0.0237(6) -0.0010(5) 0.0023(5) 0.0058(5) N24 0.0229(8) 0.0133(8) 0.0270(7) -0.0016(6) -0.0023(6) -0.0022(6) N25 0.0179(7) 0.0185(8) 0.0154(7) 0.0000(6) -0.0026(5) -0.0039(6) C26 0.0192(8) 0.0182(9) 0.0246(9) -0.0015(7) -0.0013(7) -0.0001(7) O26 0.0290(7) 0.0316(8) 0.0231(7) -0.0020(6) -0.0078(5) -0.0073(6) C27 0.0215(8) 0.0168(9) 0.0218(8) 0.0022(7) 0.0036(7) -0.0053(7) C28 0.0211(8) 0.0251(10) 0.0252(9) -0.0044(7) 0.0107(7) -0.0024(7) C29 0.0214(9) 0.0576(14) 0.0183(9) 0.0040(9) -0.0027(7) -0.0018(9) C30 0.0369(11) 0.0335(12) 0.0278(10) -0.0084(8) 0.0074(9) -0.0093(9) C31 0.0273(10) 0.0331(12) 0.0319(10) 0.0085(8) -0.0051(8) 0.0060(8) C32 0.0394(11) 0.0352(12) 0.0306(10) 0.0122(9) -0.0047(9) 0.0005(9) C33 0.0292(9) 0.0340(11) 0.0174(8) 0.0068(8) -0.0025(7) -0.0082(8) C34 0.0204(8) 0.0242(10) 0.0179(8) 0.0035(7) 0.0001(7) -0.0038(7) C35 0.0231(8) 0.0200(9) 0.0176(8) 0.0015(7) 0.0028(7) -0.0050(7) C36 0.0159(8) 0.0166(9) 0.0158(8) -0.0003(6) 0.0030(6) -0.0028(6) C37 0.0240(9) 0.0169(9) 0.0178(8) -0.0025(7) 0.0063(7) -0.0055(7) C38 0.0192(8) 0.0188(9) 0.0178(8) -0.0041(7) 0.0056(6) -0.0029(6) N39 0.0248(8) 0.0215(8) 0.0188(7) -0.0066(6) 0.0070(6) -0.0101(6) C40 0.0204(8) 0.0190(9) 0.0174(8) -0.0041(7) 0.0057(6) 0.0000(7) C41 0.0218(8) 0.0241(10) 0.0190(8) -0.0076(7) 0.0060(7) -0.0045(7) C42 0.0280(9) 0.0342(11) 0.0256(9) -0.0081(8) 0.0119(8) -0.0113(8) C43 0.0277(9) 0.0373(12) 0.0252(9) -0.0121(8) 0.0084(7) -0.0152(8) C44 0.0296(9) 0.0274(10) 0.0200(9) -0.0106(7) 0.0068(7) -0.0080(8) O45 0.0288(7) 0.0271(7) 0.0163(6) -0.0074(5) 0.0054(5) -0.0053(5) C46 0.0207(8) 0.0251(10) 0.0167(8) -0.0068(7) 0.0058(7) -0.0010(7) C47 0.0250(9) 0.0212(9) 0.0178(8) -0.0016(7) 0.0078(7) -0.0003(7) C48 0.0223(8) 0.0154(9) 0.0197(8) -0.0031(6) 0.0055(7) -0.0011(7) C49 0.0176(8) 0.0154(9) 0.0176(8) -0.0040(6) 0.0045(6) 0.0008(6) C50 0.0181(8) 0.0133(8) 0.0181(8) -0.0021(6) 0.0056(6) 0.0004(6) C51 0.0151(7) 0.0149(9) 0.0157(8) 0.0002(6) 0.0041(6) -0.0019(6) C52 0.0167(8) 0.0129(8) 0.0164(8) -0.0017(6) 0.0025(6) -0.0027(6) C53 0.0185(8) 0.0155(9) 0.0263(9) 0.0041(7) 0.0039(7) -0.0014(6) O53 0.0236(6) 0.0257(7) 0.0355(7) 0.0034(6) 0.0110(5) 0.0061(5) N54 0.0188(7) 0.0239(8) 0.0265(8) 0.0073(6) 0.0022(6) 0.0016(6) N55 0.0183(7) 0.0152(7) 0.0139(6) 0.0002(5) 0.0003(5) -0.0017(5) C56 0.0180(8) 0.0236(10) 0.0164(8) 0.0013(7) -0.0003(6) -0.0061(7) O56 0.0305(7) 0.0276(7) 0.0173(6) -0.0037(5) 0.0033(5) -0.0068(5) C57 0.0275(9) 0.0260(10) 0.0206(8) -0.0039(7) 0.0074(7) -0.0129(8) C58 0.0340(10) 0.0170(9) 0.0278(9) -0.0001(7) 0.0101(8) -0.0012(7) C59 0.0295(10) 0.0384(12) 0.0226(9) -0.0120(8) 0.0075(8) -0.0069(9) C60 0.0334(10) 0.0298(11) 0.0238(9) -0.0055(8) 0.0105(8) -0.0045(8) O61 0.0246(6) 0.0196(7) 0.0166(6) 0.0053(5) 0.0051(5) -0.0024(5) O1W 0.0544(12) 0.0830(16) 0.0773(14) 0.0338(12) 0.0012(10) -0.0239(11) O1S 0.0928(15) 0.0442(11) 0.0535(11) -0.0033(9) -0.0037(11) 0.0091(10) C1S 0.099(3) 0.0403(18) 0.101(3) -0.0146(17) -0.004(2) 0.0032(17) _geom_special_details ; ; 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 N24 1.462(2) . ? C1 C2' 1.486(3) . ? C1 C2 1.517(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C1 H1'A 0.9900 . ? C1 H1'B 0.9900 . ? C2 C3 1.492(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C2' C3 1.503(3) . ? C2' H2'A 0.9900 . ? C2' H2'B 0.9900 . ? C3 C4 1.523(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3 H3'A 0.9900 . ? C3 H3'B 0.9900 . ? C4 N24 1.490(2) . ? C4 C26 1.523(3) . ? C4 C5 1.540(3) . ? C5 C6 1.548(2) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C22 1.559(2) . ? C6 C7 1.573(2) . ? C6 H6 1.0000 . ? C7 C8 1.510(2) . ? C7 C28 1.539(2) . ? C7 C27 1.551(2) . ? C8 N9 1.315(2) . ? C8 C20 1.510(2) . ? N9 O61 1.2909(18) . ? N9 C10 1.439(2) . ? C10 C19 1.389(2) . ? C10 C11 1.391(2) . ? C11 C16 1.405(2) . ? C11 C12 1.459(2) . ? C12 C13 1.334(3) . ? C12 H12 0.9500 . ? C13 C14 1.503(3) . ? C13 H13 0.9500 . ? C14 O15 1.468(2) . ? C14 C29 1.519(3) . ? C14 C30 1.527(3) . ? O15 C16 1.3656(19) . ? C16 C17 1.389(2) . ? C17 C18 1.397(2) . ? C17 H17 0.9500 . ? C18 C19 1.383(2) . ? C18 H18 0.9500 . ? C19 C20 1.522(2) . ? C20 C21 1.559(2) . ? C20 C51 1.613(2) . ? C21 N55 1.467(2) . ? C21 C22 1.545(2) . ? C21 H21 1.0000 . ? C22 N25 1.473(2) . ? C22 C23 1.532(2) . ? C23 O23 1.228(2) . ? C23 N24 1.334(2) . ? N25 C26 1.363(2) . ? N25 H25 0.92(2) . ? C26 O26 1.219(2) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 N54 1.462(2) . ? C31 C32 1.533(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.516(3) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.531(2) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 N54 1.477(2) . ? C34 C56 1.532(3) . ? C34 C35 1.537(2) . ? C35 C36 1.544(2) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C37 1.545(2) . ? C36 C52 1.558(2) . ? C36 H36 1.0000 . ? C37 C38 1.503(2) . ? C37 C57 1.535(2) . ? C37 C58 1.541(3) . ? C38 C50 1.369(2) . ? C38 N39 1.379(2) . ? N39 C40 1.365(2) . ? N39 H39 0.81(3) . ? C40 C41 1.401(2) . ? C40 C49 1.418(2) . ? C41 C46 1.398(3) . ? C41 C42 1.457(3) . ? C42 C43 1.328(3) . ? C42 H42 0.9500 . ? C43 C44 1.509(3) . ? C43 H43 0.9500 . ? C44 O45 1.471(2) . ? C44 C59 1.515(2) . ? C44 C60 1.527(3) . ? O45 C46 1.378(2) . ? C46 C47 1.402(3) . ? C47 C48 1.389(2) . ? C47 H47 0.9500 . ? C48 C49 1.404(2) . ? C48 H48 0.9500 . ? C49 C50 1.448(2) . ? C50 C51 1.500(2) . ? C51 C52 1.529(2) . ? C51 H51 1.0000 . ? C52 N55 1.479(2) . ? C52 C53 1.537(2) . ? C53 O53 1.230(2) . ? C53 N54 1.340(2) . ? N55 C56 1.360(2) . ? C56 O56 1.224(2) . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? O1W H1WA 0.982(17) . ? O1W H1WB 0.982(17) . ? O1S C1S 1.423(4) . ? O1S H1S 0.8999 . ? C1S H1S1 0.9800 . ? C1S H1S2 0.9800 . ? C1S H1S3 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 N24 C1 C2' 101.7(2) . . ? N24 C1 C2 101.50(17) . . ? N24 C1 H1A 111.5 . . ? C2 C1 H1A 111.5 . . ? N24 C1 H1B 111.5 . . ? C2 C1 H1B 111.5 . . ? H1A C1 H1B 109.3 . . ? N24 C1 H1'A 111.4 . . ? C2' C1 H1'A 112.2 . . ? N24 C1 H1'B 111.1 . . ? C2' C1 H1'B 111.1 . . ? H1'A C1 H1'B 109.2 . . ? C3 C2 C1 106.6(2) . . ? C3 C2 H2A 110.4 . . ? C1 C2 H2A 110.4 . . ? C3 C2 H2B 110.4 . . ? C1 C2 H2B 110.4 . . ? H2A C2 H2B 108.6 . . ? C1 C2' C3 107.7(2) . . ? C1 C2' H2'A 110.2 . . ? C3 C2' H2'A 110.2 . . ? C1 C2' H2'B 110.2 . . ? C3 C2' H2'B 110.2 . . ? H2'A C2' H2'B 108.5 . . ? C2 C3 C4 105.39(17) . . ? C2' C3 C4 104.42(19) . . ? C2 C3 H3A 110.7 . . ? C4 C3 H3A 110.7 . . ? C2 C3 H3B 110.7 . . ? C4 C3 H3B 110.7 . . ? H3A C3 H3B 108.8 . . ? C2' C3 H3'A 111.8 . . ? C4 C3 H3'A 111.1 . . ? C2' C3 H3'B 109.3 . . ? C4 C3 H3'B 111.1 . . ? H3'A C3 H3'B 109.1 . . ? N24 C4 C3 103.15(15) . . ? N24 C4 C26 105.09(14) . . ? C3 C4 C26 116.30(15) . . ? N24 C4 C5 109.94(14) . . ? C3 C4 C5 116.85(16) . . ? C26 C4 C5 104.89(15) . . ? C4 C5 C6 108.67(14) . . ? C4 C5 H5A 110.0 . . ? C6 C5 H5A 110.0 . . ? C4 C5 H5B 110.0 . . ? C6 C5 H5B 110.0 . . ? H5A C5 H5B 108.3 . . ? C5 C6 C22 107.68(14) . . ? C5 C6 C7 113.21(13) . . ? C22 C6 C7 113.01(13) . . ? C5 C6 H6 107.6 . . ? C22 C6 H6 107.6 . . ? C7 C6 H6 107.6 . . ? C8 C7 C28 111.75(14) . . ? C8 C7 C27 108.50(13) . . ? C28 C7 C27 107.00(13) . . ? C8 C7 C6 106.79(13) . . ? C28 C7 C6 107.75(13) . . ? C27 C7 C6 115.13(14) . . ? N9 C8 C20 109.98(13) . . ? N9 C8 C7 123.75(14) . . ? C20 C8 C7 126.27(14) . . ? O61 N9 C8 127.65(14) . . ? O61 N9 C10 121.65(13) . . ? C8 N9 C10 110.70(13) . . ? C19 C10 C11 124.55(15) . . ? C19 C10 N9 108.57(14) . . ? C11 C10 N9 126.88(14) . . ? C10 C11 C16 115.01(14) . . ? C10 C11 C12 126.60(15) . . ? C16 C11 C12 118.23(14) . . ? C13 C12 C11 119.37(16) . . ? C13 C12 H12 120.3 . . ? C11 C12 H12 120.3 . . ? C12 C13 C14 120.63(16) . . ? C12 C13 H13 119.7 . . ? C14 C13 H13 119.7 . . ? O15 C14 C13 110.33(14) . . ? O15 C14 C29 104.31(14) . . ? C13 C14 C29 112.19(16) . . ? O15 C14 C30 108.29(15) . . ? C13 C14 C30 109.57(15) . . ? C29 C14 C30 111.98(17) . . ? C16 O15 C14 117.85(13) . . ? O15 C16 C17 117.50(15) . . ? O15 C16 C11 120.41(14) . . ? C17 C16 C11 121.84(14) . . ? C16 C17 C18 120.51(15) . . ? C16 C17 H17 119.7 . . ? C18 C17 H17 119.7 . . ? C19 C18 C17 119.13(15) . . ? C19 C18 H18 120.4 . . ? C17 C18 H18 120.4 . . ? C18 C19 C10 118.61(14) . . ? C18 C19 C20 133.67(14) . . ? C10 C19 C20 107.52(14) . . ? C8 C20 C19 101.52(12) . . ? C8 C20 C21 114.50(13) . . ? C19 C20 C21 117.35(13) . . ? C8 C20 C51 107.65(12) . . ? C19 C20 C51 110.98(13) . . ? C21 C20 C51 104.66(12) . . ? N55 C21 C22 113.11(13) . . ? N55 C21 C20 104.38(13) . . ? C22 C21 C20 111.92(12) . . ? N55 C21 H21 109.1 . . ? C22 C21 H21 109.1 . . ? C20 C21 H21 109.1 . . ? N25 C22 C23 105.98(13) . . ? N25 C22 C21 110.96(13) . . ? C23 C22 C21 110.57(13) . . ? N25 C22 C6 108.04(13) . . ? C23 C22 C6 106.89(13) . . ? C21 C22 C6 114.00(13) . . ? O23 C23 N24 126.84(16) . . ? O23 C23 C22 124.44(15) . . ? N24 C23 C22 108.71(14) . . ? C23 N24 C1 128.32(16) . . ? C23 N24 C4 118.42(15) . . ? C1 N24 C4 113.06(15) . . ? C26 N25 C22 117.24(14) . . ? C26 N25 H25 121.5(13) . . ? C22 N25 H25 115.6(13) . . ? O26 C26 N25 125.03(17) . . ? O26 C26 C4 125.91(16) . . ? N25 C26 C4 109.04(14) . . ? C7 C27 H27A 109.4 . . ? C7 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C7 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C7 C28 H28A 109.4 . . ? C7 C28 H28B 109.4 . . ? H28A C28 H28B 109.5 . . ? C7 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C14 C29 H29A 109.5 . . ? C14 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C14 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C14 C30 H30A 109.5 . . ? C14 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C14 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? N54 C31 C32 101.94(16) . . ? N54 C31 H31A 111.4 . . ? C32 C31 H31A 111.4 . . ? N54 C31 H31B 111.4 . . ? C32 C31 H31B 111.4 . . ? H31A C31 H31B 109.2 . . ? C33 C32 C31 104.35(16) . . ? C33 C32 H32A 110.9 . . ? C31 C32 H32A 110.9 . . ? C33 C32 H32B 110.9 . . ? C31 C32 H32B 110.9 . . ? H32A C32 H32B 108.9 . . ? C32 C33 C34 103.97(16) . . ? C32 C33 H33A 111.0 . . ? C34 C33 H33A 111.0 . . ? C32 C33 H33B 111.0 . . ? C34 C33 H33B 111.0 . . ? H33A C33 H33B 109.0 . . ? N54 C34 C33 103.69(14) . . ? N54 C34 C56 107.60(14) . . ? C33 C34 C56 115.20(15) . . ? N54 C34 C35 106.97(14) . . ? C33 C34 C35 116.16(15) . . ? C56 C34 C35 106.62(14) . . ? C34 C35 C36 108.16(13) . . ? C34 C35 H35A 110.1 . . ? C36 C35 H35A 110.1 . . ? C34 C35 H35B 110.1 . . ? C36 C35 H35B 110.1 . . ? H35A C35 H35B 108.4 . . ? C35 C36 C37 115.23(14) . . ? C35 C36 C52 109.08(13) . . ? C37 C36 C52 114.04(13) . . ? C35 C36 H36 105.9 . . ? C37 C36 H36 105.9 . . ? C52 C36 H36 105.9 . . ? C38 C37 C57 111.91(14) . . ? C38 C37 C58 108.27(14) . . ? C57 C37 C58 109.04(15) . . ? C38 C37 C36 105.22(14) . . ? C57 C37 C36 108.04(13) . . ? C58 C37 C36 114.39(14) . . ? C50 C38 N39 109.74(15) . . ? C50 C38 C37 127.79(15) . . ? N39 C38 C37 122.03(15) . . ? C40 N39 C38 109.11(15) . . ? C40 N39 H39 124.7(15) . . ? C38 N39 H39 123.7(15) . . ? N39 C40 C41 128.32(16) . . ? N39 C40 C49 108.32(14) . . ? C41 C40 C49 123.31(16) . . ? C46 C41 C40 116.29(16) . . ? C46 C41 C42 118.23(16) . . ? C40 C41 C42 125.47(17) . . ? C43 C42 C41 119.36(17) . . ? C43 C42 H42 120.3 . . ? C41 C42 H42 120.3 . . ? C42 C43 C44 119.51(16) . . ? C42 C43 H43 120.2 . . ? C44 C43 H43 120.2 . . ? O45 C44 C43 109.13(14) . . ? O45 C44 C59 105.23(16) . . ? C43 C44 C59 112.62(15) . . ? O45 C44 C60 108.74(15) . . ? C43 C44 C60 109.31(17) . . ? C59 C44 C60 111.66(15) . . ? C46 O45 C44 115.15(14) . . ? O45 C46 C41 119.78(15) . . ? O45 C46 C47 118.19(15) . . ? C41 C46 C47 121.99(15) . . ? C48 C47 C46 120.41(16) . . ? C48 C47 H47 119.8 . . ? C46 C47 H47 119.8 . . ? C47 C48 C49 119.98(16) . . ? C47 C48 H48 120.0 . . ? C49 C48 H48 120.0 . . ? C48 C49 C40 117.90(15) . . ? C48 C49 C50 136.13(16) . . ? C40 C49 C50 105.93(14) . . ? C38 C50 C49 106.85(14) . . ? C38 C50 C51 122.72(15) . . ? C49 C50 C51 130.38(15) . . ? C50 C51 C52 112.00(13) . . ? C50 C51 C20 115.36(13) . . ? C52 C51 C20 105.01(12) . . ? C50 C51 H51 108.1 . . ? C52 C51 H51 108.1 . . ? C20 C51 H51 108.1 . . ? N55 C52 C51 104.74(13) . . ? N55 C52 C53 104.55(13) . . ? C51 C52 C53 114.71(14) . . ? N55 C52 C36 105.98(13) . . ? C51 C52 C36 115.09(13) . . ? C53 C52 C36 110.61(13) . . ? O53 C53 N54 126.03(16) . . ? O53 C53 C52 125.62(16) . . ? N54 C53 C52 108.34(14) . . ? C53 N54 C31 128.65(16) . . ? C53 N54 C34 118.61(14) . . ? C31 N54 C34 112.73(15) . . ? C56 N55 C21 126.44(14) . . ? C56 N55 C52 116.51(14) . . ? C21 N55 C52 115.24(12) . . ? O56 C56 N55 125.68(17) . . ? O56 C56 C34 125.09(16) . . ? N55 C56 C34 109.23(15) . . ? C37 C57 H57A 109.5 . . ? C37 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C37 C57 H57C 109.4 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C37 C58 H58A 109.5 . . ? C37 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C37 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C44 C59 H59A 109.5 . . ? C44 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C44 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C44 C60 H60A 109.5 . . ? C44 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C44 C60 H60C 109.4 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? H1WA O1W H1WB 110(3) . . ? C1S O1S H1S 113.3 . . ? O1S C1S H1S1 110.2 . . ? O1S C1S H1S2 109.2 . . ? H1S1 C1S H1S2 109.5 . . ? O1S C1S H1S3 109.0 . . ? H1S1 C1S H1S3 109.5 . . ? H1S2 C1S H1S3 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 N24 C1 C2 C3 -30.7(3) . . . . ? N24 C1 C2' C3 30.2(4) . . . . ? C1 C2 C3 C4 31.7(3) . . . . ? C1 C2' C3 C4 -31.5(4) . . . . ? C2 C3 C4 N24 -19.0(2) . . . . ? C2' C3 C4 N24 18.9(3) . . . . ? C2 C3 C4 C26 95.4(2) . . . . ? C2' C3 C4 C26 133.3(3) . . . . ? C2 C3 C4 C5 -139.7(2) . . . . ? C2' C3 C4 C5 -101.8(3) . . . . ? N24 C4 C5 C6 43.84(19) . . . . ? C3 C4 C5 C6 160.89(15) . . . . ? C26 C4 C5 C6 -68.68(17) . . . . ? C4 C5 C6 C22 14.47(18) . . . . ? C4 C5 C6 C7 -111.21(16) . . . . ? C5 C6 C7 C8 160.58(14) . . . . ? C22 C6 C7 C8 37.82(18) . . . . ? C5 C6 C7 C28 -79.22(17) . . . . ? C22 C6 C7 C28 158.01(14) . . . . ? C5 C6 C7 C27 40.08(19) . . . . ? C22 C6 C7 C27 -82.69(17) . . . . ? C28 C7 C8 N9 74.7(2) . . . . ? C27 C7 C8 N9 -43.0(2) . . . . ? C6 C7 C8 N9 -167.68(15) . . . . ? C28 C7 C8 C20 -105.10(18) . . . . ? C27 C7 C8 C20 137.16(16) . . . . ? C6 C7 C8 C20 12.5(2) . . . . ? C20 C8 N9 O61 170.71(14) . . . . ? C7 C8 N9 O61 -9.1(3) . . . . ? C20 C8 N9 C10 -8.10(18) . . . . ? C7 C8 N9 C10 172.05(14) . . . . ? O61 N9 C10 C19 -179.29(14) . . . . ? C8 N9 C10 C19 -0.40(18) . . . . ? O61 N9 C10 C11 0.4(2) . . . . ? C8 N9 C10 C11 179.28(16) . . . . ? C19 C10 C11 C16 0.6(2) . . . . ? N9 C10 C11 C16 -179.05(15) . . . . ? C19 C10 C11 C12 -174.65(16) . . . . ? N9 C10 C11 C12 5.7(3) . . . . ? C10 C11 C12 C13 -171.15(17) . . . . ? C16 C11 C12 C13 13.8(2) . . . . ? C11 C12 C13 C14 5.7(3) . . . . ? C12 C13 C14 O15 -32.1(2) . . . . ? C12 C13 C14 C29 -147.93(18) . . . . ? C12 C13 C14 C30 87.0(2) . . . . ? C13 C14 O15 C16 41.6(2) . . . . ? C29 C14 O15 C16 162.28(16) . . . . ? C30 C14 O15 C16 -78.30(19) . . . . ? C14 O15 C16 C17 160.28(16) . . . . ? C14 O15 C16 C11 -25.3(2) . . . . ? C10 C11 C16 O15 -179.47(15) . . . . ? C12 C11 C16 O15 -3.8(2) . . . . ? C10 C11 C16 C17 -5.3(2) . . . . ? C12 C11 C16 C17 170.35(16) . . . . ? O15 C16 C17 C18 179.47(15) . . . . ? C11 C16 C17 C18 5.1(3) . . . . ? C16 C17 C18 C19 0.0(2) . . . . ? C17 C18 C19 C10 -4.6(2) . . . . ? C17 C18 C19 C20 169.51(17) . . . . ? C11 C10 C19 C18 4.3(2) . . . . ? N9 C10 C19 C18 -175.97(14) . . . . ? C11 C10 C19 C20 -171.16(15) . . . . ? N9 C10 C19 C20 8.53(18) . . . . ? N9 C8 C20 C19 12.49(17) . . . . ? C7 C8 C20 C19 -167.66(15) . . . . ? N9 C8 C20 C21 139.94(14) . . . . ? C7 C8 C20 C21 -40.2(2) . . . . ? N9 C8 C20 C51 -104.15(15) . . . . ? C7 C8 C20 C51 75.69(19) . . . . ? C18 C19 C20 C8 173.07(17) . . . . ? C10 C19 C20 C8 -12.39(17) . . . . ? C18 C19 C20 C21 47.5(3) . . . . ? C10 C19 C20 C21 -137.96(15) . . . . ? C18 C19 C20 C51 -72.7(2) . . . . ? C10 C19 C20 C51 101.80(15) . . . . ? C8 C20 C21 N55 135.68(14) . . . . ? C19 C20 C21 N55 -105.45(15) . . . . ? C51 C20 C21 N55 18.06(15) . . . . ? C8 C20 C21 C22 13.00(19) . . . . ? C19 C20 C21 C22 131.87(15) . . . . ? C51 C20 C21 C22 -104.62(14) . . . . ? N55 C21 C22 N25 38.96(18) . . . . ? C20 C21 C22 N25 156.52(13) . . . . ? N55 C21 C22 C23 156.26(13) . . . . ? C20 C21 C22 C23 -86.18(16) . . . . ? N55 C21 C22 C6 -83.29(16) . . . . ? C20 C21 C22 C6 34.27(18) . . . . ? C5 C6 C22 N25 46.26(17) . . . . ? C7 C6 C22 N25 172.05(13) . . . . ? C5 C6 C22 C23 -67.41(16) . . . . ? C7 C6 C22 C23 58.38(17) . . . . ? C5 C6 C22 C21 170.10(13) . . . . ? C7 C6 C22 C21 -64.11(18) . . . . ? N25 C22 C23 O23 122.99(16) . . . . ? C21 C22 C23 O23 2.7(2) . . . . ? C6 C22 C23 O23 -121.95(17) . . . . ? N25 C22 C23 N24 -57.60(17) . . . . ? C21 C22 C23 N24 -177.94(13) . . . . ? C6 C22 C23 N24 57.46(16) . . . . ? O23 C23 N24 C1 -0.7(3) . . . . ? C22 C23 N24 C1 179.90(17) . . . . ? O23 C23 N24 C4 -175.11(16) . . . . ? C22 C23 N24 C4 5.5(2) . . . . ? C2' C1 N24 C23 167.1(3) . . . . ? C2 C1 N24 C23 -155.6(2) . . . . ? C2' C1 N24 C4 -18.2(3) . . . . ? C2 C1 N24 C4 19.0(2) . . . . ? C3 C4 N24 C23 174.82(15) . . . . ? C26 C4 N24 C23 52.5(2) . . . . ? C5 C4 N24 C23 -59.9(2) . . . . ? C3 C4 N24 C1 -0.4(2) . . . . ? C26 C4 N24 C1 -122.70(16) . . . . ? C5 C4 N24 C1 124.91(17) . . . . ? C23 C22 N25 C26 52.24(19) . . . . ? C21 C22 N25 C26 172.32(14) . . . . ? C6 C22 N25 C26 -62.04(19) . . . . ? C22 N25 C26 O26 -175.39(17) . . . . ? C22 N25 C26 C4 6.2(2) . . . . ? N24 C4 C26 O26 124.17(19) . . . . ? C3 C4 C26 O26 10.8(3) . . . . ? C5 C4 C26 O26 -119.91(19) . . . . ? N24 C4 C26 N25 -57.39(18) . . . . ? C3 C4 C26 N25 -170.72(16) . . . . ? C5 C4 C26 N25 58.53(17) . . . . ? N54 C31 C32 C33 33.6(2) . . . . ? C31 C32 C33 C34 -36.2(2) . . . . ? C32 C33 C34 N54 24.09(19) . . . . ? C32 C33 C34 C56 141.38(17) . . . . ? C32 C33 C34 C35 -92.93(19) . . . . ? N54 C34 C35 C36 59.06(18) . . . . ? C33 C34 C35 C36 174.24(16) . . . . ? C56 C34 C35 C36 -55.84(18) . . . . ? C34 C35 C36 C37 -135.14(15) . . . . ? C34 C35 C36 C52 -5.39(19) . . . . ? C35 C36 C37 C38 175.96(14) . . . . ? C52 C36 C37 C38 48.68(18) . . . . ? C35 C36 C37 C57 -64.35(18) . . . . ? C52 C36 C37 C57 168.36(14) . . . . ? C35 C36 C37 C58 57.27(19) . . . . ? C52 C36 C37 C58 -70.02(19) . . . . ? C57 C37 C38 C50 -146.74(17) . . . . ? C58 C37 C38 C50 93.1(2) . . . . ? C36 C37 C38 C50 -29.6(2) . . . . ? C57 C37 C38 N39 41.7(2) . . . . ? C58 C37 C38 N39 -78.47(19) . . . . ? C36 C37 C38 N39 158.82(15) . . . . ? C50 C38 N39 C40 0.4(2) . . . . ? C37 C38 N39 C40 173.26(16) . . . . ? C38 N39 C40 C41 -179.00(17) . . . . ? C38 N39 C40 C49 -1.73(19) . . . . ? N39 C40 C41 C46 173.01(17) . . . . ? C49 C40 C41 C46 -3.9(3) . . . . ? N39 C40 C41 C42 -8.5(3) . . . . ? C49 C40 C41 C42 174.63(18) . . . . ? C46 C41 C42 C43 -16.3(3) . . . . ? C40 C41 C42 C43 165.24(19) . . . . ? C41 C42 C43 C44 -5.2(3) . . . . ? C42 C43 C44 O45 36.8(3) . . . . ? C42 C43 C44 C59 153.3(2) . . . . ? C42 C43 C44 C60 -82.0(2) . . . . ? C43 C44 O45 C46 -49.5(2) . . . . ? C59 C44 O45 C46 -170.58(14) . . . . ? C60 C44 O45 C46 69.67(18) . . . . ? C44 O45 C46 C41 31.7(2) . . . . ? C44 O45 C46 C47 -150.49(16) . . . . ? C40 C41 C46 O45 -178.89(15) . . . . ? C42 C41 C46 O45 2.5(3) . . . . ? C40 C41 C46 C47 3.4(3) . . . . ? C42 C41 C46 C47 -175.22(17) . . . . ? O45 C46 C47 C48 -178.53(16) . . . . ? C41 C46 C47 C48 -0.8(3) . . . . ? C46 C47 C48 C49 -1.6(3) . . . . ? C47 C48 C49 C40 1.1(2) . . . . ? C47 C48 C49 C50 -176.23(18) . . . . ? N39 C40 C49 C48 -175.75(15) . . . . ? C41 C40 C49 C48 1.7(3) . . . . ? N39 C40 C49 C50 2.35(18) . . . . ? C41 C40 C49 C50 179.79(16) . . . . ? N39 C38 C50 C49 1.12(19) . . . . ? C37 C38 C50 C49 -171.26(16) . . . . ? N39 C38 C50 C51 -176.54(15) . . . . ? C37 C38 C50 C51 11.1(3) . . . . ? C48 C49 C50 C38 175.47(19) . . . . ? C40 C49 C50 C38 -2.11(18) . . . . ? C48 C49 C50 C51 -7.1(3) . . . . ? C40 C49 C50 C51 175.30(16) . . . . ? C38 C50 C51 C52 -10.2(2) . . . . ? C49 C50 C51 C52 172.73(16) . . . . ? C38 C50 C51 C20 109.83(18) . . . . ? C49 C50 C51 C20 -67.2(2) . . . . ? C8 C20 C51 C50 89.31(16) . . . . ? C19 C20 C51 C50 -20.96(18) . . . . ? C21 C20 C51 C50 -148.48(13) . . . . ? C8 C20 C51 C52 -146.89(13) . . . . ? C19 C20 C51 C52 102.83(14) . . . . ? C21 C20 C51 C52 -24.68(15) . . . . ? C50 C51 C52 N55 147.22(13) . . . . ? C20 C51 C52 N55 21.30(15) . . . . ? C50 C51 C52 C53 -98.77(16) . . . . ? C20 C51 C52 C53 135.31(14) . . . . ? C50 C51 C52 C36 31.27(19) . . . . ? C20 C51 C52 C36 -94.65(15) . . . . ? C35 C36 C52 N55 59.96(17) . . . . ? C37 C36 C52 N55 -169.64(13) . . . . ? C35 C36 C52 C51 175.19(14) . . . . ? C37 C36 C52 C51 -54.41(19) . . . . ? C35 C36 C52 C53 -52.80(18) . . . . ? C37 C36 C52 C53 77.60(17) . . . . ? N55 C52 C53 O53 122.03(18) . . . . ? C51 C52 C53 O53 7.9(2) . . . . ? C36 C52 C53 O53 -124.30(18) . . . . ? N55 C52 C53 N54 -56.62(17) . . . . ? C51 C52 C53 N54 -170.74(14) . . . . ? C36 C52 C53 N54 57.05(18) . . . . ? O53 C53 N54 C31 1.0(3) . . . . ? C52 C53 N54 C31 179.64(17) . . . . ? O53 C53 N54 C34 -177.70(17) . . . . ? C52 C53 N54 C34 0.9(2) . . . . ? C32 C31 N54 C53 162.17(18) . . . . ? C32 C31 N54 C34 -19.1(2) . . . . ? C33 C34 N54 C53 175.99(16) . . . . ? C56 C34 N54 C53 53.5(2) . . . . ? C35 C34 N54 C53 -60.7(2) . . . . ? C33 C34 N54 C31 -2.9(2) . . . . ? C56 C34 N54 C31 -125.38(16) . . . . ? C35 C34 N54 C31 120.37(16) . . . . ? C22 C21 N55 C56 -79.25(19) . . . . ? C20 C21 N55 C56 158.85(15) . . . . ? C22 C21 N55 C52 116.68(15) . . . . ? C20 C21 N55 C52 -5.22(17) . . . . ? C51 C52 N55 C56 -176.43(13) . . . . ? C53 C52 N55 C56 62.59(17) . . . . ? C36 C52 N55 C56 -54.33(17) . . . . ? C51 C52 N55 C21 -10.72(18) . . . . ? C53 C52 N55 C21 -131.70(14) . . . . ? C36 C52 N55 C21 111.39(14) . . . . ? C21 N55 C56 O56 7.7(3) . . . . ? C52 N55 C56 O56 171.60(16) . . . . ? C21 N55 C56 C34 -172.28(14) . . . . ? C52 N55 C56 C34 -8.39(19) . . . . ? N54 C34 C56 O56 132.17(18) . . . . ? C33 C34 C56 O56 17.1(3) . . . . ? C35 C34 C56 O56 -113.36(18) . . . . ? N54 C34 C56 N55 -47.84(18) . . . . ? C33 C34 C56 N55 -162.91(15) . . . . ? C35 C34 C56 N55 66.63(17) . . . . ? 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 N25 H25 O56 0.92(2) 1.94(2) 2.813(2) 157.2(19) . N39 H39 O23 0.81(3) 2.07(3) 2.872(2) 173(2) 2_656 O1W H1WA O53 0.982(17) 1.99(2) 2.896(2) 153(3) . O1W H1WB O1S 0.982(17) 1.97(2) 2.878(3) 152(3) . O1S H1S O45 0.90 2.02 2.922(2) 179.9 1_454 _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 67.17 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 0.343 _refine_diff_density_min -0.281 _refine_diff_density_rms 0.039 _iucr_refine_instruction_details ; TITL rhc01 in P2(1) CELL 1.54178 10.6276 17.6706 12.8917 90.000 104.187 90.000 ZERR 2.00 0.0004 0.0006 0.0004 0.000 0.002 0.000 LATT -1 SYMM -X, 0.5+Y, -Z SFAC C H N O UNIT 106 120 12 18 TEMP -173 SIZE 0.244 0.381 0.64 ACTA BOND $H LIST 6 CONF eqiv $1 -x+1, y+1/2, -z+1 eqiv $2 x-1, y, z-1 htab n25 o56 htab n39 o23_$1 htab o1w o53 htab o1w o1s htab o1s o45_$2 htab sadi 0.004 c1 c2 c1 c2' c2 c3 c2' c3 delu 0.008 c1 c2 c2' c3 simu 0.008 c2 c2' sadi 0.001 o1w h1wa o1w h1wb dfix 1.60 0.010 h1wa h1wb L.S. 4 FMAP 2 PLAN 20 WGHT 0.053000 0.900000 FVAR 0.21350 0.59391 C1 1 0.087518 0.187093 0.341143 11.00000 0.04221 0.01125 = 0.02790 0.00039 0.00156 -0.00274 AFIX 23 part 1 H1A 2 0.093882 0.169955 0.415364 21.00000 -1.20000 H1B 2 0.159797 0.164986 0.315225 21.00000 -1.20000 part 2 H1'A 2 0.114411 0.163608 0.280251 -21.00000 -1.20000 H1'B 2 0.146212 0.169742 0.408958 -21.00000 -1.20000 AFIX 0 part 1 C2 1 -0.043166 0.167186 0.267879 21.00000 0.03252 0.01790 = 0.03624 -0.00234 0.00321 -0.00623 AFIX 23 H2A 2 -0.035241 0.160458 0.193506 21.00000 -1.20000 H2B 2 -0.076687 0.119614 0.291562 21.00000 -1.20000 AFIX 0 part 2 C2' 1 -0.050172 0.170580 0.338992 -21.00000 0.04622 0.01984 = 0.02043 -0.00108 0.00171 -0.01816 AFIX 23 H2'A 2 -0.062490 0.170163 0.412661 -21.00000 -1.20000 H2'B 2 -0.075226 0.120392 0.306293 -21.00000 -1.20000 AFIX 0 part 0 C3 1 -0.132186 0.231405 0.274051 11.00000 0.03159 0.02368 = 0.03222 -0.00009 -0.00621 -0.01317 AFIX 23 part 1 H3A 2 -0.174565 0.223786 0.333614 21.00000 -1.20000 H3B 2 -0.200163 0.236152 0.206435 21.00000 -1.20000 part 2 H3'A 2 -0.157851 0.218306 0.197074 -21.00000 -1.20000 H3'B 2 -0.211320 0.238909 0.300387 -21.00000 -1.20000 AFIX 0 part 0 C4 1 -0.046351 0.301556 0.293248 11.00000 0.01901 0.02032 = 0.02709 0.00197 -0.00303 -0.00458 C5 1 -0.074139 0.360279 0.373054 11.00000 0.01454 0.02302 = 0.02592 0.00298 0.00010 -0.00313 AFIX 23 H5A 2 -0.093838 0.334260 0.435237 11.00000 -1.20000 H5B 2 -0.150139 0.391484 0.338252 11.00000 -1.20000 AFIX 0 C6 1 0.046965 0.411231 0.410637 11.00000 0.01371 0.01622 = 0.01979 0.00042 0.00233 -0.00082 AFIX 13 H6 2 0.017043 0.465044 0.402481 11.00000 -1.20000 AFIX 0 C7 1 0.118945 0.398822 0.531431 11.00000 0.01491 0.01649 = 0.01970 0.00065 0.00332 -0.00181 C8 1 0.254719 0.429583 0.545724 11.00000 0.01545 0.01041 = 0.01739 -0.00065 0.00376 0.00056 N9 3 0.349505 0.417246 0.631024 11.00000 0.01875 0.01294 = 0.01390 -0.00047 0.00488 -0.00076 C10 1 0.470788 0.444833 0.615024 11.00000 0.01677 0.01271 = 0.01612 -0.00214 0.00452 -0.00067 C11 1 0.591253 0.442317 0.688005 11.00000 0.01845 0.01396 = 0.01548 -0.00295 0.00287 0.00132 C12 1 0.621524 0.405335 0.792383 11.00000 0.02259 0.01926 = 0.01791 -0.00010 0.00386 0.00079 AFIX 43 H12 2 0.559218 0.373718 0.812543 11.00000 -1.20000 AFIX 0 C13 1 0.737495 0.416342 0.859216 11.00000 0.02431 0.02732 = 0.01522 -0.00011 0.00241 0.00307 AFIX 43 H13 2 0.760652 0.388845 0.924452 11.00000 -1.20000 AFIX 0 C14 1 0.831891 0.471824 0.832319 11.00000 0.02042 0.03263 = 0.01433 -0.00201 0.00039 -0.00236 O15 4 0.816797 0.474906 0.716147 11.00000 0.01462 0.03299 = 0.01540 0.00010 -0.00105 -0.00050 C16 1 0.693735 0.474544 0.651949 11.00000 0.01502 0.01763 = 0.01750 -0.00265 0.00058 0.00154 C17 1 0.676821 0.500796 0.547853 11.00000 0.01554 0.02054 = 0.01830 -0.00124 0.00350 -0.00051 AFIX 43 H17 2 0.749545 0.518463 0.524262 11.00000 -1.20000 AFIX 0 C18 1 0.553677 0.501415 0.477592 11.00000 0.01759 0.01931 = 0.01628 0.00057 0.00315 -0.00022 AFIX 43 H18 2 0.542240 0.519345 0.406413 11.00000 -1.20000 AFIX 0 C19 1 0.448649 0.475582 0.513028 11.00000 0.01651 0.01300 = 0.01356 -0.00261 0.00131 -0.00040 C20 1 0.302490 0.478251 0.467026 11.00000 0.01532 0.01433 = 0.01330 -0.00154 0.00212 -0.00109 C21 1 0.250196 0.454767 0.347630 11.00000 0.01465 0.01326 = 0.01409 -0.00029 0.00269 0.00006 AFIX 13 H21 2 0.322151 0.431071 0.321489 11.00000 -1.20000 AFIX 0 C22 1 0.136442 0.398155 0.332814 11.00000 0.01455 0.01376 = 0.01567 -0.00150 -0.00146 0.00036 C23 1 0.187398 0.316883 0.350741 11.00000 0.01999 0.01692 = 0.01492 -0.00191 0.00136 0.00193 O23 4 0.302815 0.299714 0.377323 11.00000 0.02046 0.02180 = 0.02373 -0.00104 0.00231 0.00581 N24 3 0.086436 0.269687 0.333726 11.00000 0.02294 0.01329 = 0.02702 -0.00161 -0.00233 -0.00219 N25 3 0.054950 0.400580 0.222540 11.00000 0.01785 0.01847 = 0.01537 0.00005 -0.00262 -0.00392 H25 2 0.092854 0.422116 0.172655 11.00000 -1.20000 C26 1 -0.039928 0.347200 0.194468 11.00000 0.01923 0.01815 = 0.02458 -0.00152 -0.00132 -0.00008 O26 4 -0.109913 0.338937 0.104900 11.00000 0.02902 0.03159 = 0.02312 -0.00198 -0.00780 -0.00729 C27 1 0.128519 0.315325 0.569561 11.00000 0.02152 0.01680 = 0.02184 0.00216 0.00358 -0.00533 AFIX 3 H27A 2 0.155972 0.313807 0.647860 11.00000 -1.50000 H27B 2 0.192180 0.288501 0.539550 11.00000 -1.50000 H27C 2 0.043561 0.290913 0.545439 11.00000 -1.50000 AFIX 0 C28 1 0.043140 0.442032 0.600196 11.00000 0.02113 0.02510 = 0.02522 -0.00437 0.01067 -0.00236 AFIX 3 H28A 2 0.034221 0.495178 0.577871 11.00000 -1.50000 H28B 2 0.090160 0.438979 0.675643 11.00000 -1.50000 H28C 2 -0.043163 0.419489 0.590895 11.00000 -1.50000 AFIX 0 C29 1 0.971963 0.447687 0.876751 11.00000 0.02136 0.05762 = 0.01831 0.00396 -0.00273 -0.00183 AFIX 3 H29A 2 0.986421 0.398503 0.846501 11.00000 -1.50000 H29B 2 0.989825 0.443590 0.954814 11.00000 -1.50000 H29C 2 1.030004 0.485413 0.857612 11.00000 -1.50000 AFIX 0 C30 1 0.805593 0.550655 0.870693 11.00000 0.03688 0.03347 = 0.02780 -0.00839 0.00743 -0.00932 AFIX 3 H30A 2 0.718014 0.566818 0.833291 11.00000 -1.50000 H30B 2 0.869303 0.586397 0.855532 11.00000 -1.50000 H30C 2 0.812618 0.549352 0.947901 11.00000 -1.50000 AFIX 0 C31 1 -0.030401 0.687788 0.141772 11.00000 0.02729 0.03305 = 0.03192 0.00852 -0.00506 0.00597 AFIX 23 H31A 2 -0.058216 0.733385 0.174840 11.00000 -1.20000 H31B 2 -0.105418 0.653316 0.118248 11.00000 -1.20000 AFIX 0 C32 1 0.029121 0.708753 0.048632 11.00000 0.03940 0.03515 = 0.03060 0.01217 -0.00471 0.00055 AFIX 23 H32A 2 -0.038704 0.712213 -0.019259 11.00000 -1.20000 H32B 2 0.075439 0.757746 0.062124 11.00000 -1.20000 AFIX 0 C33 1 0.122722 0.644730 0.044437 11.00000 0.02916 0.03404 = 0.01741 0.00678 -0.00254 -0.00819 AFIX 23 H33A 2 0.192140 0.661560 0.010641 11.00000 -1.20000 H33B 2 0.076888 0.601092 0.003912 11.00000 -1.20000 AFIX 0 C34 1 0.178574 0.624035 0.162059 11.00000 0.02042 0.02422 = 0.01790 0.00351 0.00013 -0.00385 C35 1 0.305679 0.663733 0.218325 11.00000 0.02308 0.01998 = 0.01757 0.00152 0.00278 -0.00504 AFIX 23 H35A 2 0.295552 0.719283 0.210424 11.00000 -1.20000 H35B 2 0.376746 0.647670 0.185926 11.00000 -1.20000 AFIX 0 C36 1 0.338024 0.641835 0.337908 11.00000 0.01585 0.01661 = 0.01583 -0.00032 0.00304 -0.00284 AFIX 13 H36 2 0.414009 0.606757 0.349121 11.00000 -1.20000 AFIX 0 C37 1 0.381380 0.707991 0.416954 11.00000 0.02401 0.01689 = 0.01779 -0.00255 0.00626 -0.00547 C38 1 0.397385 0.673946 0.526294 11.00000 0.01921 0.01883 = 0.01777 -0.00413 0.00563 -0.00290 N39 3 0.472935 0.707556 0.616885 11.00000 0.02479 0.02152 = 0.01880 -0.00663 0.00700 -0.01009 H39 2 0.531960 0.736505 0.616321 11.00000 -1.20000 C40 1 0.457925 0.669102 0.704933 11.00000 0.02037 0.01904 = 0.01745 -0.00409 0.00569 0.00000 C41 1 0.514849 0.684352 0.812857 11.00000 0.02176 0.02408 = 0.01901 -0.00758 0.00597 -0.00455 C42 1 0.616460 0.739972 0.852420 11.00000 0.02795 0.03417 = 0.02560 -0.00805 0.01193 -0.01133 AFIX 43 H42 2 0.663845 0.761017 0.805745 11.00000 -1.20000 AFIX 0 C43 1 0.642202 0.760966 0.954357 11.00000 0.02773 0.03730 = 0.02519 -0.01206 0.00837 -0.01518 AFIX 43 H43 2 0.712829 0.793968 0.982690 11.00000 -1.20000 AFIX 0 C44 1 0.558453 0.732018 1.024840 11.00000 0.02965 0.02743 = 0.01998 -0.01063 0.00685 -0.00799 O45 4 0.520865 0.653317 0.995335 11.00000 0.02879 0.02712 = 0.01629 -0.00737 0.00538 -0.00535 C46 1 0.471184 0.640818 0.887542 11.00000 0.02073 0.02511 = 0.01670 -0.00679 0.00576 -0.00102 C47 1 0.380736 0.582276 0.856516 11.00000 0.02500 0.02123 = 0.01781 -0.00155 0.00782 -0.00026 AFIX 43 H47 2 0.353973 0.553365 0.909439 11.00000 -1.20000 AFIX 0 C48 1 0.330022 0.566289 0.748888 11.00000 0.02232 0.01536 = 0.01974 -0.00311 0.00555 -0.00110 AFIX 43 H48 2 0.270424 0.525733 0.728408 11.00000 -1.20000 AFIX 0 C49 1 0.366868 0.610090 0.670346 11.00000 0.01760 0.01540 = 0.01755 -0.00396 0.00449 0.00079 C50 1 0.331999 0.613659 0.554579 11.00000 0.01807 0.01332 = 0.01807 -0.00209 0.00557 0.00036 C51 1 0.247197 0.562660 0.473812 11.00000 0.01512 0.01486 = 0.01569 0.00017 0.00413 -0.00187 AFIX 13 H51 2 0.161219 0.558471 0.491968 11.00000 -1.20000 AFIX 0 C52 1 0.224163 0.594109 0.360208 11.00000 0.01674 0.01287 = 0.01642 -0.00174 0.00246 -0.00266 C53 1 0.094289 0.635688 0.319788 11.00000 0.01853 0.01551 = 0.02625 0.00413 0.00394 -0.00144 O53 4 0.017543 0.651648 0.373977 11.00000 0.02359 0.02569 = 0.03547 0.00337 0.01102 0.00614 N54 3 0.077999 0.649937 0.215224 11.00000 0.01878 0.02385 = 0.02652 0.00734 0.00223 0.00165 N55 3 0.213341 0.526474 0.291035 11.00000 0.01832 0.01516 = 0.01387 0.00022 0.00029 -0.00165 C56 1 0.199568 0.539252 0.184773 11.00000 0.01800 0.02365 = 0.01643 0.00131 -0.00028 -0.00612 O56 4 0.203276 0.490961 0.117534 11.00000 0.03046 0.02756 = 0.01732 -0.00369 0.00329 -0.00677 C57 1 0.509991 0.738956 0.400390 11.00000 0.02747 0.02602 = 0.02064 -0.00389 0.00744 -0.01289 AFIX 3 H57A 2 0.574593 0.698275 0.411546 11.00000 -1.50000 H57B 2 0.541080 0.779828 0.451645 11.00000 -1.50000 H57C 2 0.496377 0.758551 0.327362 11.00000 -1.50000 AFIX 0 C58 1 0.282637 0.773243 0.404665 11.00000 0.03403 0.01698 = 0.02781 -0.00006 0.01007 -0.00124 AFIX 3 H58A 2 0.316585 0.812500 0.457861 11.00000 -1.50000 H58B 2 0.200435 0.753945 0.415674 11.00000 -1.50000 H58C 2 0.268111 0.794793 0.332655 11.00000 -1.50000 AFIX 0 C59 1 0.630156 0.729008 1.141847 11.00000 0.02955 0.03842 = 0.02257 -0.01202 0.00754 -0.00693 AFIX 3 H59A 2 0.705022 0.695112 1.150679 11.00000 -1.50000 H59B 2 0.571782 0.710072 1.184169 11.00000 -1.50000 H59C 2 0.660077 0.779897 1.166371 11.00000 -1.50000 AFIX 0 C60 1 0.435797 0.780219 1.007405 11.00000 0.03342 0.02981 = 0.02381 -0.00554 0.01050 -0.00446 AFIX 3 H60A 2 0.459781 0.832993 1.025617 11.00000 -1.50000 H60B 2 0.381185 0.761580 1.053123 11.00000 -1.50000 H60C 2 0.387726 0.777043 0.932243 11.00000 -1.50000 AFIX 0 O61 4 0.341787 0.386353 0.719992 11.00000 0.02463 0.01964 = 0.01663 0.00530 0.00515 -0.00241 O1W 4 -0.205897 0.552730 0.342813 11.00000 0.05441 0.08298 = 0.07727 0.03380 0.00124 -0.02390 H1WA 2 -0.151918 0.598434 0.349814 11.00000 -1.20000 H1WB 2 -0.263615 0.550347 0.270632 11.00000 -1.20000 O1S 4 -0.437993 0.545385 0.172164 11.00000 0.09279 0.04423 = 0.05353 -0.00326 -0.00367 0.00910 AFIX 3 H1S 2 -0.450693 0.578685 0.117764 11.00000 -1.20000 AFIX 0 C1S 1 -0.450670 0.468613 0.137780 11.00000 0.09936 0.04027 = 0.10064 -0.01456 -0.00409 0.00320 AFIX 3 H1S1 2 -0.387110 0.456933 0.096379 11.00000 -1.50000 H1S2 2 -0.538500 0.460333 0.093150 11.00000 -1.50000 H1S3 2 -0.435890 0.435593 0.200689 11.00000 -1.50000 HKLF 4 REM rhc01 in P2(1) REM R1 = 0.0316 for 7855 Fo > 4sig(Fo) and 0.0316 for all 7859 data REM 635 parameters refined using 21 restraints END WGHT 0.0460 0.8965 REM Highest difference peak 0.343, deepest hole -0.281, 1-sigma level 0.039 Q1 1 -0.2458 0.6059 0.3662 11.00000 0.05 0.34 Q2 1 0.8568 0.5120 1.1173 11.00000 0.05 0.30 Q3 1 -0.5351 0.5296 0.1356 11.00000 0.05 0.28 Q4 1 -0.2029 0.5223 0.1699 11.00000 0.05 0.25 Q5 1 -0.6755 0.4141 -0.0435 11.00000 0.05 0.25 Q6 1 -0.1397 0.5705 0.4262 11.00000 0.05 0.24 Q7 1 -0.3392 0.5464 0.1280 11.00000 0.05 0.24 Q8 1 -0.2043 0.5440 0.2607 11.00000 0.05 0.20 Q9 1 -0.2519 0.5103 0.2466 11.00000 0.05 0.19 Q10 1 -0.5341 0.4289 0.1816 11.00000 0.05 0.19 Q11 1 0.1285 0.5165 0.1171 11.00000 0.05 0.18 Q12 1 -0.2262 0.2486 0.2442 11.00000 0.05 0.17 Q13 1 -0.0034 0.1646 0.3407 11.00000 0.05 0.17 Q14 1 0.2825 0.4652 0.4106 11.00000 0.05 0.16 Q15 1 0.3105 0.5999 0.7020 11.00000 0.05 0.16 Q16 1 -0.4476 0.3861 0.2426 11.00000 0.05 0.16 Q17 1 -0.4235 0.3330 0.2219 11.00000 0.05 0.16 Q18 1 -0.0429 0.3207 0.2430 11.00000 0.05 0.16 Q19 1 0.3187 0.6559 0.2788 11.00000 0.05 0.15 Q20 1 0.4832 0.6830 0.7590 11.00000 0.05 0.15 ; #===END