# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Dr Jonathan L. Sessler' _publ_contact_author_address ; Department of Chemistry and Biochemistry University of Texas 1 University Station-A5300 Austin Texas 78712-0165 UNITED STATES OF AMERICA ; _publ_contact_author_email SESSLER@MAIL.UTEXAS.EDU _publ_section_title ; Calix[4]bipyrrole - A big, flexible, yet effective chloride-selective anion receptor ; loop_ _publ_author_name 'Jonathan L. Sessler' 'Deqiang An.' 'Won-Seob Cho.' 'Vincent Lynch' 'Manual Marquez' #C4BPCL.CIF data_c4bpcl2 _database_code_depnum_ccdc_archive 'CCDC 247496' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C68 H104 Cl N9 O2' _chemical_formula_weight 1115.05 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' Cl Cl 0.1484 0.1585 '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' _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M P212121 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 15.1706(3) _cell_length_b 20.1092(4) _cell_length_c 21.6320(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 6599.2(2) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'large needles' _exptl_crystal_colour 'light brown' _exptl_crystal_size_max .3 _exptl_crystal_size_mid .3 _exptl_crystal_size_min .15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.122 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2432 _exptl_absorpt_coefficient_mu 0.107 _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 153(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 'Nonius Kappa CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 11343 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1359 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.00 _diffrn_reflns_theta_max 25.07 _reflns_number_total 11343 _reflns_number_gt 5549 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens Analytical X-ray Instruments, Inc., Madison, WI, USA. ; _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0071(4) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.10(8) _refine_ls_number_reflns 11343 _refine_ls_number_parameters 633 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1756 _refine_ls_R_factor_gt 0.0754 _refine_ls_wR_factor_ref 0.1387 _refine_ls_wR_factor_gt 0.1322 _refine_ls_goodness_of_fit_ref 1.849 _refine_ls_restrained_S_all 1.849 _refine_ls_shift/su_max 0.009 _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 Cl1 Cl 0.20835(8) 0.26975(5) 0.23227(5) 0.0587(4) Uani 1 1 d . . . N1 N 0.1788(2) 0.3157(2) 0.08139(18) 0.0585(11) Uani 1 1 d . . . H1N H 0.1832 0.3060 0.1219 0.070 Uiso 1 1 d R . . N2 N 0.2275(2) 0.17517(19) 0.10069(18) 0.0539(10) Uani 1 1 d . . . H2N H 0.2157 0.1965 0.1363 0.065 Uiso 1 1 d R . . N3 N 0.1318(3) 0.10792(17) 0.21525(17) 0.0519(10) Uani 1 1 d . . . H3N H 0.1583 0.1470 0.2234 0.062 Uiso 1 1 d R . . N4 N 0.0200(3) 0.19452(18) 0.29316(18) 0.0597(11) Uani 1 1 d . . . H4N H 0.0703 0.2147 0.2816 0.072 Uiso 1 1 d R . . N5 N 0.1331(4) 0.29412(17) 0.3830(2) 0.0747(14) Uani 1 1 d . . . H5N H 0.1493 0.2902 0.3431 0.090 Uiso 1 1 d R . . N6 N 0.3301(4) 0.28585(19) 0.3675(2) 0.0842(15) Uani 1 1 d . . . H6N H 0.3028 0.2715 0.3331 0.101 Uiso 1 1 d R . . N7 N 0.4048(3) 0.3657(2) 0.2502(2) 0.0748(13) Uani 1 1 d . . . H7N H 0.3514 0.3464 0.2528 0.090 Uiso 1 1 d R . . N8 N 0.2746(3) 0.42217(19) 0.1636(2) 0.0686(12) Uani 1 1 d . . . H8N H 0.2572 0.3822 0.1776 0.082 Uiso 1 1 d R . . C1 C 0.1541(3) 0.3773(3) 0.0579(3) 0.0592(14) Uani 1 1 d . . . C2 C 0.1540(3) 0.3712(3) -0.0058(3) 0.0690(15) Uani 1 1 d . . . H2 H 0.1391 0.4061 -0.0342 0.083 Uiso 1 1 d R . . C3 C 0.1808(3) 0.3046(2) -0.0199(3) 0.0620(14) Uani 1 1 d . . . H3 H 0.1893 0.2867 -0.0606 0.074 Uiso 1 1 d R . . C4 C 0.1957(3) 0.2708(3) 0.0337(2) 0.0510(12) Uani 1 1 d . . . C5 C 0.2214(3) 0.2052(2) 0.0435(2) 0.0500(12) Uani 1 1 d . . . C6 C 0.2497(3) 0.1570(3) 0.0022(2) 0.0610(14) Uani 1 1 d . . . H6 H 0.2547 0.1629 -0.0417 0.073 Uiso 1 1 d R . . C7 C 0.2674(3) 0.0979(3) 0.0345(3) 0.0654(15) Uani 1 1 d . . . H7 H 0.2887 0.0571 0.0170 0.079 Uiso 1 1 d R . . C8 C 0.2533(3) 0.1084(2) 0.0980(3) 0.0668(16) Uani 1 1 d . . . C9 C 0.2562(3) 0.0643(2) 0.1524(2) 0.0501(13) Uani 1 1 d . . . C10 C 0.1694(3) 0.0577(2) 0.1815(2) 0.0491(13) Uani 1 1 d . . . C11 C 0.1093(4) 0.0088(2) 0.1811(2) 0.0620(14) Uani 1 1 d . . . H11 H 0.1182 -0.0335 0.1616 0.074 Uiso 1 1 d R . . C12 C 0.0320(4) 0.0270(2) 0.2141(2) 0.0601(14) Uani 1 1 d . . . H12 H -0.0206 0.0012 0.2199 0.072 Uiso 1 1 d R . . C13 C 0.0474(3) 0.0911(2) 0.2356(2) 0.0505(12) Uani 1 1 d . . . C14 C -0.0041(4) 0.1316(2) 0.2749(2) 0.0523(13) Uani 1 1 d . . . C15 C -0.0865(3) 0.1187(3) 0.3018(3) 0.0750(17) Uani 1 1 d . . . H15 H -0.1201 0.0785 0.2969 0.090 Uiso 1 1 d R . . C16 C -0.1091(4) 0.1772(3) 0.3380(3) 0.0766(17) Uani 1 1 d . . . H16 H -0.1615 0.1821 0.3624 0.092 Uiso 1 1 d R . . C17 C -0.0447(4) 0.2236(3) 0.3321(2) 0.0661(15) Uani 1 1 d . . . C18 C -0.0291(4) 0.2926(2) 0.3585(3) 0.0769(17) Uani 1 1 d . . . C19 C 0.0460(5) 0.2955(2) 0.4024(4) 0.0753(17) Uani 1 1 d . . . C20 C 0.0508(6) 0.3009(3) 0.4640(4) 0.097(2) Uani 1 1 d . . . H20 H 0.0014 0.3052 0.4914 0.116 Uiso 1 1 d R . . C21 C 0.1370(7) 0.3028(3) 0.4818(3) 0.115(3) Uani 1 1 d . . . H21 H 0.1584 0.3077 0.5234 0.138 Uiso 1 1 d R . . C22 C 0.1913(6) 0.2990(2) 0.4304(3) 0.0785(18) Uani 1 1 d . . . C23 C 0.2841(6) 0.3030(2) 0.4229(3) 0.0848(19) Uani 1 1 d . . . C24 C 0.3489(6) 0.3219(3) 0.4644(3) 0.095(2) Uani 1 1 d . . . H24 H 0.3394 0.3392 0.5052 0.114 Uiso 1 1 d R . . C25 C 0.4296(6) 0.3154(3) 0.4337(4) 0.110(2) Uani 1 1 d . . . H25 H 0.4857 0.3224 0.4530 0.132 Uiso 1 1 d R . . C26 C 0.4199(5) 0.2937(3) 0.3721(4) 0.0871(19) Uani 1 1 d . . . C27 C 0.4816(4) 0.2822(3) 0.3194(3) 0.0847(17) Uani 1 1 d . . . C28 C 0.4819(5) 0.3433(3) 0.2816(3) 0.0879(19) Uani 1 1 d . . . C29 C 0.5470(5) 0.3858(4) 0.2617(4) 0.118(2) Uani 1 1 d . . . H29 H 0.6087 0.3821 0.2710 0.141 Uiso 1 1 d R . . C30 C 0.5102(6) 0.4343(4) 0.2220(4) 0.120(3) Uani 1 1 d . . . H30 H 0.5409 0.4719 0.2051 0.144 Uiso 1 1 d R . . C31 C 0.4240(5) 0.4226(3) 0.2148(3) 0.0825(18) Uani 1 1 d . . . C32 C 0.3553(5) 0.4538(3) 0.1790(3) 0.0759(17) Uani 1 1 d . . . C33 C 0.3501(5) 0.5147(3) 0.1488(3) 0.0813(19) Uani 1 1 d . . . H33 H 0.3959 0.5476 0.1502 0.098 Uiso 1 1 d R . . C34 C 0.2707(4) 0.5204(3) 0.1135(2) 0.0668(15) Uani 1 1 d . . . H34 H 0.2502 0.5579 0.0901 0.080 Uiso 1 1 d R . . C35 C 0.2270(4) 0.4615(3) 0.1242(2) 0.0660(15) Uani 1 1 d . . . C36 C 0.1382(4) 0.4379(3) 0.0987(2) 0.0676(15) Uani 1 1 d . . . C37 C 0.2916(3) -0.00571(19) 0.1323(2) 0.0718(15) Uani 1 1 d . . . H37A H 0.2519 -0.0256 0.1031 0.108 Uiso 1 1 d R . . H37B H 0.3486 -0.0004 0.1137 0.108 Uiso 1 1 d R . . H37C H 0.2965 -0.0338 0.1680 0.108 Uiso 1 1 d R . . C38 C 0.3244(3) 0.0936(2) 0.1982(2) 0.0679(16) Uani 1 1 d . . . H38A H 0.3054 0.1367 0.2120 0.102 Uiso 1 1 d R . . H38B H 0.3289 0.0642 0.2329 0.102 Uiso 1 1 d R . . H38C H 0.3810 0.0975 0.1786 0.102 Uiso 1 1 d R . . C39 C -0.0148(3) 0.3423(2) 0.3046(2) 0.0800(18) Uani 1 1 d . . . H39A H 0.0392 0.3312 0.2839 0.120 Uiso 1 1 d R . . H39B H -0.0629 0.3395 0.2758 0.120 Uiso 1 1 d R . . H39C H -0.0109 0.3867 0.3206 0.120 Uiso 1 1 d R . . C40 C -0.1163(4) 0.3115(2) 0.3919(3) 0.0971(19) Uani 1 1 d . . . H40A H -0.1268 0.2812 0.4254 0.146 Uiso 1 1 d R . . H40B H -0.1122 0.3560 0.4077 0.146 Uiso 1 1 d R . . H40C H -0.1641 0.3089 0.3629 0.146 Uiso 1 1 d R . . C41 C 0.4535(3) 0.2231(2) 0.2827(2) 0.0885(17) Uani 1 1 d . . . H41A H 0.3943 0.2300 0.2683 0.133 Uiso 1 1 d R . . H41B H 0.4923 0.2186 0.2479 0.133 Uiso 1 1 d R . . H41C H 0.4558 0.1834 0.3073 0.133 Uiso 1 1 d R . . C42 C 0.5719(4) 0.2739(3) 0.3462(3) 0.124(2) Uani 1 1 d . . . H42A H 0.5763 0.2344 0.3709 0.186 Uiso 1 1 d R . . H42B H 0.6125 0.2712 0.3123 0.186 Uiso 1 1 d R . . H42C H 0.5857 0.3121 0.3711 0.186 Uiso 1 1 d R . . C43 C 0.0756(3) 0.4190(2) 0.1518(2) 0.0839(18) Uani 1 1 d . . . H43A H 0.0668 0.4573 0.1777 0.126 Uiso 1 1 d R . . H43B H 0.0200 0.4052 0.1349 0.126 Uiso 1 1 d R . . H43C H 0.1001 0.3835 0.1759 0.126 Uiso 1 1 d R . . C44 C 0.0954(3) 0.4928(2) 0.0592(2) 0.0836(17) Uani 1 1 d . . . H44A H 0.0849 0.5321 0.0834 0.125 Uiso 1 1 d R . . H44B H 0.1328 0.5037 0.0248 0.125 Uiso 1 1 d R . . H44C H 0.0403 0.4758 0.0442 0.125 Uiso 1 1 d R . . N1A N 0.4611(2) 0.40670(19) -0.01861(19) 0.0576(11) Uani 1 1 d . . . C1A C 0.3769(3) 0.4415(2) -0.0317(2) 0.0638(14) Uani 1 1 d . . . H1AA H 0.3618 0.4707 0.0018 0.077 Uiso 1 1 d R . . H1AB H 0.3321 0.4079 -0.0344 0.077 Uiso 1 1 d R . . C2A C 0.3739(3) 0.4816(2) -0.0922(2) 0.0698(15) Uani 1 1 d . . . H2AA H 0.3833 0.4524 -0.1267 0.084 Uiso 1 1 d R . . H2AB H 0.4206 0.5137 -0.0913 0.084 Uiso 1 1 d R . . C3A C 0.2900(4) 0.5159(3) -0.1001(3) 0.0784(16) Uani 1 1 d . . . H3AA H 0.2846 0.5495 -0.0687 0.094 Uiso 1 1 d R . . H3AB H 0.2433 0.4843 -0.0944 0.094 Uiso 1 1 d R . . C4A C 0.2813(4) 0.5473(2) -0.1639(3) 0.0887(18) Uani 1 1 d . . . H4AA H 0.2253 0.5691 -0.1675 0.133 Uiso 1 1 d R . . H4AB H 0.3277 0.5792 -0.1692 0.133 Uiso 1 1 d R . . H4AC H 0.2861 0.5135 -0.1950 0.133 Uiso 1 1 d R . . C5A C 0.5358(3) 0.4562(2) -0.0135(2) 0.0664(15) Uani 1 1 d . . . H5AA H 0.5405 0.4782 -0.0527 0.080 Uiso 1 1 d R . . H5AB H 0.5895 0.4322 -0.0064 0.080 Uiso 1 1 d R . . C6A C 0.5284(4) 0.5090(2) 0.0340(3) 0.0804(17) Uani 1 1 d . . . H6AA H 0.5205 0.4875 0.0732 0.096 Uiso 1 1 d R . . H6AB H 0.4774 0.5358 0.0257 0.096 Uiso 1 1 d R . . C7A C 0.6107(3) 0.5517(3) 0.0349(3) 0.0789(17) Uani 1 1 d . . . H7AA H 0.6181 0.5732 -0.0044 0.095 Uiso 1 1 d R . . H7AB H 0.6616 0.5245 0.0425 0.095 Uiso 1 1 d R . . C8A C 0.6072(4) 0.6057(3) 0.0863(3) 0.106(2) Uani 1 1 d . . . H8AA H 0.6592 0.6329 0.0870 0.159 Uiso 1 1 d R . . H8AB H 0.5566 0.6331 0.0783 0.159 Uiso 1 1 d R . . H8AC H 0.6005 0.5840 0.1255 0.159 Uiso 1 1 d R . . C9A C 0.4457(3) 0.3701(2) 0.0424(2) 0.0654(15) Uani 1 1 d . . . H9AA H 0.4006 0.3374 0.0354 0.078 Uiso 1 1 d R . . H9AB H 0.4250 0.4003 0.0735 0.078 Uiso 1 1 d R . . C10A C 0.5270(3) 0.3312(2) 0.0673(2) 0.0751(16) Uani 1 1 d . . . H10A H 0.5684 0.3635 0.0822 0.090 Uiso 1 1 d R . . H10B H 0.5540 0.3068 0.0341 0.090 Uiso 1 1 d R . . C11A C 0.5005(4) 0.2825(3) 0.1169(3) 0.0861(18) Uani 1 1 d . . . H11B H 0.4624 0.3054 0.1453 0.103 Uiso 1 1 d R . . H11C H 0.5520 0.2684 0.1392 0.103 Uiso 1 1 d R . . C12A C 0.4526(4) 0.2223(3) 0.0933(3) 0.117(2) Uani 1 1 d . . . H12B H 0.4362 0.1932 0.1265 0.176 Uiso 1 1 d R . . H12C H 0.4007 0.2364 0.0715 0.176 Uiso 1 1 d R . . H12D H 0.4911 0.1991 0.0653 0.176 Uiso 1 1 d R . . C13A C 0.4848(3) 0.3573(3) -0.0696(2) 0.0739(16) Uani 1 1 d . . . H13A H 0.5427 0.3399 -0.0618 0.089 Uiso 1 1 d R . . H13B H 0.4861 0.3808 -0.1082 0.089 Uiso 1 1 d R . . C14A C 0.4218(4) 0.3018(3) -0.0795(3) 0.112(2) Uani 1 1 d . . . H14A H 0.3625 0.3183 -0.0827 0.134 Uiso 1 1 d R . . H14B H 0.4260 0.2734 -0.0439 0.134 Uiso 1 1 d R . . C15A C 0.4471(4) 0.2611(3) -0.1355(3) 0.114(2) Uani 1 1 d . . . H15B H 0.5024 0.2387 -0.1298 0.137 Uiso 1 1 d R . . H15C H 0.4524 0.2913 -0.1697 0.137 Uiso 1 1 d R . . C16A C 0.3757(7) 0.2066(4) -0.1465(4) 0.222(5) Uani 1 1 d . . . H16B H 0.3882 0.1813 -0.1831 0.333 Uiso 1 1 d R . . H16C H 0.3712 0.1773 -0.1117 0.333 Uiso 1 1 d R . . H16D H 0.3210 0.2300 -0.1518 0.333 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 Cl1 0.0764(9) 0.0549(7) 0.0448(8) -0.0004(6) 0.0029(7) -0.0092(6) N1 0.073(3) 0.064(3) 0.038(3) 0.005(3) 0.000(2) 0.003(2) N2 0.052(3) 0.066(3) 0.044(3) -0.013(2) 0.006(2) 0.004(2) N3 0.060(3) 0.040(2) 0.055(3) 0.001(2) -0.014(2) -0.015(2) N4 0.068(3) 0.049(3) 0.062(3) 0.000(2) 0.002(2) -0.012(2) N5 0.136(5) 0.050(3) 0.037(3) -0.006(2) 0.007(4) -0.007(3) N6 0.132(5) 0.076(3) 0.045(4) 0.005(3) -0.026(3) -0.025(3) N7 0.093(4) 0.063(3) 0.068(4) 0.007(3) -0.002(3) -0.027(3) N8 0.096(4) 0.056(3) 0.053(3) -0.002(2) -0.006(3) -0.007(3) C1 0.063(4) 0.068(4) 0.047(4) 0.007(3) 0.002(3) 0.015(3) C2 0.066(4) 0.089(5) 0.051(4) 0.006(3) 0.002(3) -0.008(3) C3 0.081(4) 0.054(3) 0.051(4) -0.013(3) 0.003(3) -0.010(3) C4 0.066(3) 0.062(4) 0.025(3) -0.004(3) 0.004(3) -0.015(3) C5 0.056(3) 0.054(4) 0.041(4) 0.000(3) 0.002(3) -0.006(3) C6 0.071(4) 0.075(4) 0.038(3) -0.007(3) 0.009(3) 0.000(3) C7 0.057(3) 0.070(4) 0.069(5) -0.021(3) 0.011(3) 0.002(3) C8 0.070(4) 0.046(3) 0.085(5) -0.023(3) 0.009(3) 0.019(3) C9 0.048(4) 0.045(3) 0.057(4) 0.004(3) -0.007(3) 0.003(2) C10 0.053(4) 0.031(3) 0.062(4) -0.003(3) -0.001(3) 0.008(3) C11 0.086(4) 0.046(3) 0.054(4) -0.010(3) -0.013(3) 0.004(3) C12 0.075(4) 0.054(4) 0.051(4) 0.003(3) -0.005(3) -0.005(3) C13 0.063(4) 0.045(3) 0.044(3) 0.006(3) -0.009(3) -0.003(3) C14 0.072(4) 0.032(3) 0.053(3) 0.005(3) 0.000(3) 0.010(3) C15 0.059(4) 0.066(4) 0.100(5) 0.011(3) 0.023(4) -0.002(3) C16 0.060(4) 0.069(4) 0.101(5) 0.016(4) 0.029(3) 0.002(3) C17 0.080(4) 0.064(4) 0.054(4) 0.003(3) 0.028(3) 0.008(4) C18 0.100(5) 0.044(3) 0.086(5) -0.004(3) 0.044(4) 0.016(3) C19 0.091(6) 0.069(4) 0.066(6) -0.020(3) 0.028(5) 0.003(4) C20 0.147(7) 0.093(5) 0.050(6) -0.017(4) 0.023(5) -0.001(5) C21 0.185(8) 0.110(5) 0.051(5) 0.005(4) 0.036(6) -0.052(6) C22 0.116(6) 0.078(4) 0.042(5) 0.003(3) -0.005(5) -0.027(4) C23 0.159(8) 0.058(4) 0.038(5) 0.001(3) -0.011(6) -0.008(4) C24 0.131(6) 0.105(5) 0.051(5) -0.002(4) -0.018(5) -0.015(5) C25 0.136(7) 0.106(5) 0.087(6) -0.002(5) -0.058(6) -0.026(5) C26 0.088(6) 0.094(5) 0.079(6) -0.002(4) -0.038(5) -0.014(4) C27 0.087(5) 0.096(5) 0.071(5) 0.012(4) -0.022(4) 0.000(4) C28 0.101(5) 0.085(5) 0.077(5) -0.001(4) -0.032(4) -0.026(4) C29 0.116(6) 0.120(6) 0.116(6) 0.012(5) -0.022(5) -0.040(6) C30 0.130(7) 0.106(6) 0.124(7) 0.003(5) -0.044(5) -0.069(5) C31 0.111(6) 0.072(4) 0.064(5) -0.011(4) -0.020(4) -0.026(4) C32 0.104(6) 0.067(5) 0.056(4) -0.008(4) 0.006(4) -0.010(4) C33 0.138(6) 0.046(4) 0.060(4) -0.005(3) 0.041(4) -0.021(4) C34 0.084(4) 0.051(4) 0.066(4) 0.009(3) 0.010(4) 0.005(3) C35 0.090(5) 0.072(4) 0.036(4) -0.013(3) 0.008(4) 0.006(4) C36 0.093(5) 0.065(4) 0.044(4) 0.007(3) 0.006(4) 0.018(3) C37 0.049(3) 0.059(3) 0.107(5) -0.006(3) 0.000(3) 0.014(3) C38 0.043(3) 0.076(3) 0.085(4) 0.014(3) -0.003(3) 0.004(3) C39 0.113(5) 0.046(3) 0.081(4) 0.009(3) 0.029(3) -0.008(3) C40 0.115(5) 0.062(4) 0.115(5) -0.016(3) 0.048(4) 0.006(3) C41 0.097(4) 0.085(4) 0.084(5) 0.006(4) -0.023(4) 0.003(3) C42 0.102(6) 0.162(6) 0.108(6) 0.013(5) -0.031(4) -0.010(5) C43 0.097(4) 0.093(4) 0.062(4) 0.002(3) 0.030(4) 0.014(3) C44 0.112(5) 0.076(4) 0.062(4) 0.004(3) -0.002(3) 0.024(3) N1A 0.036(3) 0.077(3) 0.060(3) 0.009(3) 0.011(2) 0.003(2) C1A 0.062(4) 0.068(3) 0.061(4) 0.007(3) 0.006(3) 0.007(3) C2A 0.060(4) 0.075(4) 0.075(4) 0.003(3) -0.014(3) 0.002(3) C3A 0.066(4) 0.085(4) 0.084(5) 0.000(3) 0.004(4) 0.003(3) C4A 0.090(4) 0.069(4) 0.107(5) 0.008(3) -0.020(4) 0.002(3) C5A 0.067(4) 0.076(4) 0.056(4) 0.013(3) 0.004(3) 0.001(3) C6A 0.099(5) 0.074(4) 0.069(4) 0.018(3) 0.009(4) 0.014(4) C7A 0.065(4) 0.084(4) 0.088(5) 0.013(4) -0.003(3) -0.020(3) C8A 0.105(5) 0.097(5) 0.115(6) -0.004(4) -0.011(4) 0.005(4) C9A 0.056(4) 0.073(3) 0.067(4) 0.003(3) 0.016(3) 0.002(3) C10A 0.073(4) 0.080(4) 0.072(4) 0.027(3) 0.010(3) 0.010(3) C11A 0.080(4) 0.096(5) 0.083(5) 0.018(4) 0.027(3) 0.021(4) C12A 0.082(5) 0.096(5) 0.174(7) 0.015(5) -0.001(4) -0.023(4) C13A 0.071(4) 0.089(4) 0.062(4) 0.004(3) 0.019(3) 0.018(3) C14A 0.109(5) 0.113(5) 0.113(6) -0.039(5) 0.042(4) -0.040(4) C15A 0.149(6) 0.068(4) 0.127(6) -0.025(4) 0.046(5) -0.010(4) C16A 0.348(13) 0.145(7) 0.173(9) -0.078(6) 0.114(9) -0.079(8) _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 N1 C1 1.389(5) . ? N1 C4 1.396(5) . ? N1 H1N 0.9000 . ? N2 C5 1.379(5) . ? N2 C8 1.400(5) . ? N2 H2N 0.8998 . ? N3 C10 1.371(5) . ? N3 C13 1.396(5) . ? N3 H3N 0.8999 . ? N4 C14 1.375(5) . ? N4 C17 1.419(5) . ? N4 H4N 0.9001 . ? N5 C22 1.358(7) . ? N5 C19 1.388(6) . ? N5 H5N 0.9001 . ? N6 C26 1.375(6) . ? N6 C23 1.429(7) . ? N6 H6N 0.9001 . ? N7 C31 1.408(6) . ? N7 C28 1.425(6) . ? N7 H7N 0.9001 . ? N8 C35 1.369(6) . ? N8 C32 1.419(7) . ? N8 H8N 0.9000 . ? C1 C2 1.384(6) . ? C1 C36 1.524(6) . ? C2 C3 1.431(6) . ? C2 H2 0.9602 . ? C3 C4 1.362(6) . ? C3 H3 0.9599 . ? C4 C5 1.392(6) . ? C5 C6 1.387(6) . ? C6 C7 1.404(6) . ? C6 H6 0.9602 . ? C7 C8 1.405(6) . ? C7 H7 0.9600 . ? C8 C9 1.475(6) . ? C9 C10 1.465(6) . ? C9 C38 1.548(6) . ? C9 C37 1.568(5) . ? C10 C11 1.341(6) . ? C11 C12 1.420(6) . ? C11 H11 0.9599 . ? C12 C13 1.390(5) . ? C12 H12 0.9599 . ? C13 C14 1.412(6) . ? C14 C15 1.403(6) . ? C15 C16 1.456(6) . ? C15 H15 0.9600 . ? C16 C17 1.356(6) . ? C16 H16 0.9599 . ? C17 C18 1.519(7) . ? C18 C19 1.483(8) . ? C18 C39 1.552(6) . ? C18 C40 1.555(6) . ? C19 C20 1.339(7) . ? C20 C21 1.364(8) . ? C20 H20 0.9600 . ? C21 C22 1.386(8) . ? C21 H21 0.9598 . ? C22 C23 1.420(8) . ? C23 C24 1.383(8) . ? C24 C25 1.399(8) . ? C24 H24 0.9601 . ? C25 C26 1.410(8) . ? C25 H25 0.9601 . ? C26 C27 1.492(8) . ? C27 C28 1.476(8) . ? C27 C41 1.491(7) . ? C27 C42 1.496(7) . ? C28 C29 1.375(7) . ? C29 C30 1.415(8) . ? C29 H29 0.9600 . ? C30 C31 1.339(7) . ? C30 H30 0.9599 . ? C31 C32 1.442(7) . ? C32 C33 1.390(7) . ? C33 C34 1.430(7) . ? C33 H33 0.9600 . ? C34 C35 1.379(6) . ? C34 H34 0.9601 . ? C35 C36 1.531(7) . ? C36 C44 1.539(6) . ? C36 C43 1.540(6) . ? C37 H37A 0.9601 . ? C37 H37B 0.9600 . ? C37 H37C 0.9598 . ? C38 H38A 0.9600 . ? C38 H38B 0.9600 . ? C38 H38C 0.9600 . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9601 . ? C40 H40A 0.9600 . ? C40 H40B 0.9600 . ? C40 H40C 0.9600 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9602 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 H43A 0.9598 . ? C43 H43B 0.9601 . ? C43 H43C 0.9599 . ? C44 H44A 0.9600 . ? C44 H44B 0.9601 . ? C44 H44C 0.9600 . ? N1A C1A 1.485(5) . ? N1A C5A 1.512(5) . ? N1A C13A 1.528(5) . ? N1A C9A 1.530(5) . ? C1A C2A 1.537(6) . ? C1A H1AA 0.9598 . ? C1A H1AB 0.9600 . ? C2A C3A 1.458(6) . ? C2A H2AA 0.9600 . ? C2A H2AB 0.9600 . ? C3A C4A 1.523(6) . ? C3A H3AA 0.9599 . ? C3A H3AB 0.9599 . ? C4A H4AA 0.9599 . ? C4A H4AB 0.9599 . ? C4A H4AC 0.9600 . ? C5A C6A 1.480(6) . ? C5A H5AA 0.9601 . ? C5A H5AB 0.9601 . ? C6A C7A 1.516(6) . ? C6A H6AA 0.9602 . ? C6A H6AB 0.9598 . ? C7A C8A 1.554(6) . ? C7A H7AA 0.9601 . ? C7A H7AB 0.9599 . ? C8A H8AA 0.9600 . ? C8A H8AB 0.9601 . ? C8A H8AC 0.9599 . ? C9A C10A 1.557(6) . ? C9A H9AA 0.9599 . ? C9A H9AB 0.9600 . ? C10A C11A 1.508(6) . ? C10A H10A 0.9600 . ? C10A H10B 0.9600 . ? C11A C12A 1.502(6) . ? C11A H11B 0.9601 . ? C11A H11C 0.9600 . ? C12A H12B 0.9601 . ? C12A H12C 0.9601 . ? C12A H12D 0.9600 . ? C13A C14A 1.484(6) . ? C13A H13A 0.9599 . ? C13A H13B 0.9600 . ? C14A C15A 1.513(7) . ? C14A H14A 0.9600 . ? C14A H14B 0.9599 . ? C15A C16A 1.559(9) . ? C15A H15B 0.9600 . ? C15A H15C 0.9599 . ? C16A H16B 0.9602 . ? C16A H16C 0.9600 . ? C16A H16D 0.9599 . ? 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 C1 N1 C4 110.8(4) . . ? C1 N1 H1N 124.7 . . ? C4 N1 H1N 124.5 . . ? C5 N2 C8 113.7(4) . . ? C5 N2 H2N 123.1 . . ? C8 N2 H2N 123.2 . . ? C10 N3 C13 111.8(4) . . ? C10 N3 H3N 124.2 . . ? C13 N3 H3N 124.0 . . ? C14 N4 C17 111.5(4) . . ? C14 N4 H4N 124.2 . . ? C17 N4 H4N 124.4 . . ? C22 N5 C19 112.9(6) . . ? C22 N5 H5N 123.7 . . ? C19 N5 H5N 123.4 . . ? C26 N6 C23 113.3(6) . . ? C26 N6 H6N 123.5 . . ? C23 N6 H6N 123.2 . . ? C31 N7 C28 110.3(5) . . ? C31 N7 H7N 124.7 . . ? C28 N7 H7N 125.0 . . ? C35 N8 C32 110.0(5) . . ? C35 N8 H8N 124.8 . . ? C32 N8 H8N 125.2 . . ? C2 C1 N1 106.6(4) . . ? C2 C1 C36 130.3(5) . . ? N1 C1 C36 123.0(5) . . ? C1 C2 C3 107.2(5) . . ? C1 C2 H2 125.0 . . ? C3 C2 H2 127.8 . . ? C4 C3 C2 109.4(5) . . ? C4 C3 H3 124.7 . . ? C2 C3 H3 125.9 . . ? C3 C4 C5 130.5(5) . . ? C3 C4 N1 106.0(4) . . ? C5 C4 N1 123.4(5) . . ? N2 C5 C6 104.5(4) . . ? N2 C5 C4 124.9(4) . . ? C6 C5 C4 130.5(5) . . ? C5 C6 C7 109.2(4) . . ? C5 C6 H6 125.2 . . ? C7 C6 H6 125.5 . . ? C6 C7 C8 109.3(4) . . ? C6 C7 H7 126.1 . . ? C8 C7 H7 124.5 . . ? N2 C8 C7 103.1(5) . . ? N2 C8 C9 123.5(5) . . ? C7 C8 C9 133.3(5) . . ? C10 C9 C8 111.8(4) . . ? C10 C9 C38 111.1(4) . . ? C8 C9 C38 107.5(4) . . ? C10 C9 C37 110.2(4) . . ? C8 C9 C37 109.2(4) . . ? C38 C9 C37 106.9(4) . . ? C11 C10 N3 105.1(4) . . ? C11 C10 C9 132.5(5) . . ? N3 C10 C9 122.4(5) . . ? C10 C11 C12 111.7(4) . . ? C10 C11 H11 123.8 . . ? C12 C11 H11 124.5 . . ? C13 C12 C11 105.6(4) . . ? C13 C12 H12 126.7 . . ? C11 C12 H12 127.7 . . ? C12 C13 N3 105.8(4) . . ? C12 C13 C14 130.0(5) . . ? N3 C13 C14 123.9(4) . . ? N4 C14 C15 106.8(5) . . ? N4 C14 C13 123.8(5) . . ? C15 C14 C13 129.4(5) . . ? C14 C15 C16 106.4(4) . . ? C14 C15 H15 125.7 . . ? C16 C15 H15 127.9 . . ? C17 C16 C15 109.6(5) . . ? C17 C16 H16 125.4 . . ? C15 C16 H16 125.0 . . ? C16 C17 N4 105.7(4) . . ? C16 C17 C18 134.8(5) . . ? N4 C17 C18 119.5(5) . . ? C19 C18 C17 113.4(5) . . ? C19 C18 C39 110.4(5) . . ? C17 C18 C39 109.0(5) . . ? C19 C18 C40 110.3(5) . . ? C17 C18 C40 105.4(5) . . ? C39 C18 C40 108.1(4) . . ? C20 C19 N5 104.5(7) . . ? C20 C19 C18 133.0(8) . . ? N5 C19 C18 122.5(6) . . ? C19 C20 C21 109.7(7) . . ? C19 C20 H20 125.4 . . ? C21 C20 H20 124.8 . . ? C20 C21 C22 109.9(7) . . ? C20 C21 H21 126.3 . . ? C22 C21 H21 123.7 . . ? N5 C22 C21 102.9(7) . . ? N5 C22 C23 124.2(7) . . ? C21 C22 C23 132.7(8) . . ? C24 C23 C22 130.2(7) . . ? C24 C23 N6 105.3(7) . . ? C22 C23 N6 124.5(6) . . ? C23 C24 C25 106.7(7) . . ? C23 C24 H24 126.1 . . ? C25 C24 H24 127.0 . . ? C24 C25 C26 112.8(7) . . ? C24 C25 H25 123.8 . . ? C26 C25 H25 123.4 . . ? N6 C26 C25 101.9(7) . . ? N6 C26 C27 123.3(6) . . ? C25 C26 C27 134.8(8) . . ? C28 C27 C41 111.7(5) . . ? C28 C27 C26 107.3(6) . . ? C41 C27 C26 110.5(5) . . ? C28 C27 C42 107.7(6) . . ? C41 C27 C42 112.2(5) . . ? C26 C27 C42 107.2(5) . . ? C29 C28 N7 104.1(6) . . ? C29 C28 C27 133.9(7) . . ? N7 C28 C27 121.6(6) . . ? C28 C29 C30 109.6(6) . . ? C28 C29 H29 125.9 . . ? C30 C29 H29 124.4 . . ? C31 C30 C29 109.6(6) . . ? C31 C30 H30 124.6 . . ? C29 C30 H30 125.7 . . ? C30 C31 N7 106.3(6) . . ? C30 C31 C32 133.8(7) . . ? N7 C31 C32 119.9(6) . . ? C33 C32 N8 103.6(6) . . ? C33 C32 C31 132.7(7) . . ? N8 C32 C31 123.6(6) . . ? C32 C33 C34 111.8(5) . . ? C32 C33 H33 123.4 . . ? C34 C33 H33 124.8 . . ? C35 C34 C33 104.3(5) . . ? C35 C34 H34 127.4 . . ? C33 C34 H34 128.2 . . ? N8 C35 C34 110.3(5) . . ? N8 C35 C36 120.7(5) . . ? C34 C35 C36 129.0(6) . . ? C1 C36 C35 108.4(4) . . ? C1 C36 C44 108.6(4) . . ? C35 C36 C44 110.4(5) . . ? C1 C36 C43 109.4(4) . . ? C35 C36 C43 110.5(4) . . ? C44 C36 C43 109.4(4) . . ? C9 C37 H37A 110.0 . . ? C9 C37 H37B 109.0 . . ? H37A C37 H37B 109.5 . . ? C9 C37 H37C 109.4 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C9 C38 H38A 109.9 . . ? C9 C38 H38B 108.2 . . ? H38A C38 H38B 109.5 . . ? C9 C38 H38C 110.2 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C18 C39 H39A 108.7 . . ? C18 C39 H39B 110.1 . . ? H39A C39 H39B 109.5 . . ? C18 C39 H39C 109.6 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C18 C40 H40A 109.7 . . ? C18 C40 H40B 109.7 . . ? H40A C40 H40B 109.5 . . ? C18 C40 H40C 109.0 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C27 C41 H41A 108.9 . . ? C27 C41 H41B 108.6 . . ? H41A C41 H41B 109.5 . . ? C27 C41 H41C 111.0 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C27 C42 H42A 111.8 . . ? C27 C42 H42B 107.4 . . ? H42A C42 H42B 109.5 . . ? C27 C42 H42C 109.2 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C36 C43 H43A 108.8 . . ? C36 C43 H43B 109.1 . . ? H43A C43 H43B 109.5 . . ? C36 C43 H43C 110.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C36 C44 H44A 110.9 . . ? C36 C44 H44B 110.2 . . ? H44A C44 H44B 109.5 . . ? C36 C44 H44C 107.4 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C1A N1A C5A 110.3(3) . . ? C1A N1A C13A 111.8(4) . . ? C5A N1A C13A 107.8(4) . . ? C1A N1A C9A 105.1(3) . . ? C5A N1A C9A 111.6(4) . . ? C13A N1A C9A 110.2(3) . . ? N1A C1A C2A 115.8(4) . . ? N1A C1A H1AA 110.4 . . ? C2A C1A H1AA 108.4 . . ? N1A C1A H1AB 106.7 . . ? C2A C1A H1AB 107.3 . . ? H1AA C1A H1AB 107.9 . . ? C3A C2A C1A 111.9(4) . . ? C3A C2A H2AA 109.2 . . ? C1A C2A H2AA 109.7 . . ? C3A C2A H2AB 109.1 . . ? C1A C2A H2AB 108.3 . . ? H2AA C2A H2AB 108.5 . . ? C2A C3A C4A 112.1(5) . . ? C2A C3A H3AA 109.0 . . ? C4A C3A H3AA 110.0 . . ? C2A C3A H3AB 108.3 . . ? C4A C3A H3AB 109.1 . . ? H3AA C3A H3AB 108.2 . . ? C3A C4A H4AA 109.9 . . ? C3A C4A H4AB 108.8 . . ? H4AA C4A H4AB 109.5 . . ? C3A C4A H4AC 109.7 . . ? H4AA C4A H4AC 109.5 . . ? H4AB C4A H4AC 109.5 . . ? C6A C5A N1A 117.8(4) . . ? C6A C5A H5AA 106.8 . . ? N1A C5A H5AA 107.1 . . ? C6A C5A H5AB 108.4 . . ? N1A C5A H5AB 108.4 . . ? H5AA C5A H5AB 108.0 . . ? C5A C6A C7A 110.7(5) . . ? C5A C6A H6AA 107.5 . . ? C7A C6A H6AA 110.2 . . ? C5A C6A H6AB 109.5 . . ? C7A C6A H6AB 110.4 . . ? H6AA C6A H6AB 108.5 . . ? C6A C7A C8A 112.2(5) . . ? C6A C7A H7AA 109.8 . . ? C8A C7A H7AA 108.8 . . ? C6A C7A H7AB 110.0 . . ? C8A C7A H7AB 107.8 . . ? H7AA C7A H7AB 108.2 . . ? C7A C8A H8AA 112.4 . . ? C7A C8A H8AB 107.5 . . ? H8AA C8A H8AB 109.5 . . ? C7A C8A H8AC 108.5 . . ? H8AA C8A H8AC 109.5 . . ? H8AB C8A H8AC 109.5 . . ? N1A C9A C10A 114.7(4) . . ? N1A C9A H9AA 107.6 . . ? C10A C9A H9AA 105.9 . . ? N1A C9A H9AB 110.5 . . ? C10A C9A H9AB 109.6 . . ? H9AA C9A H9AB 108.1 . . ? C11A C10A C9A 111.1(4) . . ? C11A C10A H10A 112.0 . . ? C9A C10A H10A 107.1 . . ? C11A C10A H10B 108.3 . . ? C9A C10A H10B 109.6 . . ? H10A C10A H10B 108.6 . . ? C12A C11A C10A 114.2(5) . . ? C12A C11A H11B 108.3 . . ? C10A C11A H11B 107.7 . . ? C12A C11A H11C 109.0 . . ? C10A C11A H11C 109.3 . . ? H11B C11A H11C 108.1 . . ? C11A C12A H12B 111.2 . . ? C11A C12A H12C 109.0 . . ? H12B C12A H12C 109.5 . . ? C11A C12A H12D 108.2 . . ? H12B C12A H12D 109.5 . . ? H12C C12A H12D 109.5 . . ? C14A C13A N1A 116.2(4) . . ? C14A C13A H13A 110.0 . . ? N1A C13A H13A 109.0 . . ? C14A C13A H13B 105.0 . . ? N1A C13A H13B 108.2 . . ? H13A C13A H13B 108.2 . . ? C13A C14A C15A 111.0(5) . . ? C13A C14A H14A 110.8 . . ? C15A C14A H14A 111.4 . . ? C13A C14A H14B 106.8 . . ? C15A C14A H14B 107.7 . . ? H14A C14A H14B 109.1 . . ? C14A C15A C16A 109.0(5) . . ? C14A C15A H15B 111.8 . . ? C16A C15A H15B 107.3 . . ? C14A C15A H15C 107.2 . . ? C16A C15A H15C 112.7 . . ? H15B C15A H15C 108.9 . . ? C15A C16A H16B 111.2 . . ? C15A C16A H16C 111.2 . . ? H16B C16A H16C 109.5 . . ? C15A C16A H16D 105.9 . . ? H16B C16A H16D 109.5 . . ? H16C C16A H16D 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 C4 N1 C1 C2 0.9(5) . . . . ? C4 N1 C1 C36 -175.3(4) . . . . ? N1 C1 C2 C3 -1.1(5) . . . . ? C36 C1 C2 C3 174.7(5) . . . . ? C1 C2 C3 C4 0.9(6) . . . . ? C2 C3 C4 C5 179.0(4) . . . . ? C2 C3 C4 N1 -0.3(5) . . . . ? C1 N1 C4 C3 -0.4(5) . . . . ? C1 N1 C4 C5 -179.8(4) . . . . ? C8 N2 C5 C6 -3.8(5) . . . . ? C8 N2 C5 C4 178.9(4) . . . . ? C3 C4 C5 N2 -174.6(5) . . . . ? N1 C4 C5 N2 4.6(7) . . . . ? C3 C4 C5 C6 8.8(9) . . . . ? N1 C4 C5 C6 -172.0(4) . . . . ? N2 C5 C6 C7 3.4(5) . . . . ? C4 C5 C6 C7 -179.4(5) . . . . ? C5 C6 C7 C8 -2.1(5) . . . . ? C5 N2 C8 C7 2.5(5) . . . . ? C5 N2 C8 C9 -173.9(4) . . . . ? C6 C7 C8 N2 -0.2(5) . . . . ? C6 C7 C8 C9 175.7(5) . . . . ? N2 C8 C9 C10 60.0(6) . . . . ? C7 C8 C9 C10 -115.2(6) . . . . ? N2 C8 C9 C38 -62.2(5) . . . . ? C7 C8 C9 C38 122.6(6) . . . . ? N2 C8 C9 C37 -177.8(4) . . . . ? C7 C8 C9 C37 6.9(7) . . . . ? C13 N3 C10 C11 -0.7(5) . . . . ? C13 N3 C10 C9 176.9(4) . . . . ? C8 C9 C10 C11 103.9(6) . . . . ? C38 C9 C10 C11 -136.0(5) . . . . ? C37 C9 C10 C11 -17.7(7) . . . . ? C8 C9 C10 N3 -73.0(6) . . . . ? C38 C9 C10 N3 47.1(6) . . . . ? C37 C9 C10 N3 165.4(4) . . . . ? N3 C10 C11 C12 0.4(5) . . . . ? C9 C10 C11 C12 -176.9(5) . . . . ? C10 C11 C12 C13 0.0(5) . . . . ? C11 C12 C13 N3 -0.4(5) . . . . ? C11 C12 C13 C14 -174.6(4) . . . . ? C10 N3 C13 C12 0.7(5) . . . . ? C10 N3 C13 C14 175.3(4) . . . . ? C17 N4 C14 C15 0.4(5) . . . . ? C17 N4 C14 C13 179.4(4) . . . . ? C12 C13 C14 N4 179.1(4) . . . . ? N3 C13 C14 N4 5.9(7) . . . . ? C12 C13 C14 C15 -2.0(8) . . . . ? N3 C13 C14 C15 -175.3(5) . . . . ? N4 C14 C15 C16 -1.1(5) . . . . ? C13 C14 C15 C16 180.0(4) . . . . ? C14 C15 C16 C17 1.5(6) . . . . ? C15 C16 C17 N4 -1.2(6) . . . . ? C15 C16 C17 C18 -178.6(6) . . . . ? C14 N4 C17 C16 0.6(5) . . . . ? C14 N4 C17 C18 178.4(5) . . . . ? C16 C17 C18 C19 111.6(7) . . . . ? N4 C17 C18 C19 -65.5(6) . . . . ? C16 C17 C18 C39 -125.0(6) . . . . ? N4 C17 C18 C39 57.9(7) . . . . ? C16 C17 C18 C40 -9.2(9) . . . . ? N4 C17 C18 C40 173.7(4) . . . . ? C22 N5 C19 C20 -0.6(6) . . . . ? C22 N5 C19 C18 178.4(4) . . . . ? C17 C18 C19 C20 -106.1(7) . . . . ? C39 C18 C19 C20 131.2(6) . . . . ? C40 C18 C19 C20 11.8(8) . . . . ? C17 C18 C19 N5 75.3(6) . . . . ? C39 C18 C19 N5 -47.4(6) . . . . ? C40 C18 C19 N5 -166.8(4) . . . . ? N5 C19 C20 C21 0.1(7) . . . . ? C18 C19 C20 C21 -178.7(6) . . . . ? C19 C20 C21 C22 0.3(8) . . . . ? C19 N5 C22 C21 0.8(6) . . . . ? C19 N5 C22 C23 -175.9(5) . . . . ? C20 C21 C22 N5 -0.6(7) . . . . ? C20 C21 C22 C23 175.6(6) . . . . ? N5 C22 C23 C24 164.7(5) . . . . ? C21 C22 C23 C24 -10.9(11) . . . . ? N5 C22 C23 N6 -16.5(8) . . . . ? C21 C22 C23 N6 167.9(6) . . . . ? C26 N6 C23 C24 -0.6(6) . . . . ? C26 N6 C23 C22 -179.7(5) . . . . ? C22 C23 C24 C25 178.7(5) . . . . ? N6 C23 C24 C25 -0.3(6) . . . . ? C23 C24 C25 C26 1.1(8) . . . . ? C23 N6 C26 C25 1.2(6) . . . . ? C23 N6 C26 C27 -176.8(5) . . . . ? C24 C25 C26 N6 -1.4(7) . . . . ? C24 C25 C26 C27 176.3(6) . . . . ? N6 C26 C27 C28 82.5(7) . . . . ? C25 C26 C27 C28 -94.8(8) . . . . ? N6 C26 C27 C41 -39.4(8) . . . . ? C25 C26 C27 C41 143.2(7) . . . . ? N6 C26 C27 C42 -162.1(5) . . . . ? C25 C26 C27 C42 20.6(10) . . . . ? C31 N7 C28 C29 -2.8(6) . . . . ? C31 N7 C28 C27 -176.6(5) . . . . ? C41 C27 C28 C29 -114.5(8) . . . . ? C26 C27 C28 C29 124.3(8) . . . . ? C42 C27 C28 C29 9.2(10) . . . . ? C41 C27 C28 N7 57.1(8) . . . . ? C26 C27 C28 N7 -64.1(7) . . . . ? C42 C27 C28 N7 -179.2(5) . . . . ? N7 C28 C29 C30 2.8(7) . . . . ? C27 C28 C29 C30 175.4(7) . . . . ? C28 C29 C30 C31 -1.8(8) . . . . ? C29 C30 C31 N7 0.0(7) . . . . ? C29 C30 C31 C32 -177.9(6) . . . . ? C28 N7 C31 C30 1.8(6) . . . . ? C28 N7 C31 C32 -180.0(5) . . . . ? C35 N8 C32 C33 2.6(5) . . . . ? C35 N8 C32 C31 -173.7(5) . . . . ? C30 C31 C32 C33 -14.7(11) . . . . ? N7 C31 C32 C33 167.6(5) . . . . ? C30 C31 C32 N8 160.4(6) . . . . ? N7 C31 C32 N8 -17.2(8) . . . . ? N8 C32 C33 C34 -2.2(6) . . . . ? C31 C32 C33 C34 173.6(6) . . . . ? C32 C33 C34 C35 1.0(6) . . . . ? C32 N8 C35 C34 -2.2(6) . . . . ? C32 N8 C35 C36 178.1(4) . . . . ? C33 C34 C35 N8 0.7(6) . . . . ? C33 C34 C35 C36 -179.5(5) . . . . ? C2 C1 C36 C35 -104.7(6) . . . . ? N1 C1 C36 C35 70.5(6) . . . . ? C2 C1 C36 C44 15.3(8) . . . . ? N1 C1 C36 C44 -169.4(4) . . . . ? C2 C1 C36 C43 134.7(5) . . . . ? N1 C1 C36 C43 -50.1(6) . . . . ? N8 C35 C36 C1 -64.9(6) . . . . ? C34 C35 C36 C1 115.4(5) . . . . ? N8 C35 C36 C44 176.2(4) . . . . ? C34 C35 C36 C44 -3.5(7) . . . . ? N8 C35 C36 C43 55.1(6) . . . . ? C34 C35 C36 C43 -124.7(5) . . . . ? C5A N1A C1A C2A 60.9(5) . . . . ? C13A N1A C1A C2A -59.1(5) . . . . ? C9A N1A C1A C2A -178.7(4) . . . . ? N1A C1A C2A C3A -177.9(4) . . . . ? C1A C2A C3A C4A -171.7(4) . . . . ? C1A N1A C5A C6A 58.5(5) . . . . ? C13A N1A C5A C6A -179.1(4) . . . . ? C9A N1A C5A C6A -57.9(5) . . . . ? N1A C5A C6A C7A 177.0(4) . . . . ? C5A C6A C7A C8A -177.4(4) . . . . ? C1A N1A C9A C10A -178.0(4) . . . . ? C5A N1A C9A C10A -58.4(5) . . . . ? C13A N1A C9A C10A 61.4(5) . . . . ? N1A C9A C10A C11A -164.7(4) . . . . ? C9A C10A C11A C12A 73.4(6) . . . . ? C1A N1A C13A C14A -62.0(6) . . . . ? C5A N1A C13A C14A 176.6(4) . . . . ? C9A N1A C13A C14A 54.5(6) . . . . ? N1A C13A C14A C15A 173.6(5) . . . . ? C13A C14A C15A C16A -176.3(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 N1 H1N Cl1 0.90 2.53 3.422(4) 173.7 . N2 H2N Cl1 0.90 2.55 3.436(4) 169.0 . N3 H3N Cl1 0.90 2.59 3.475(4) 167.9 . N4 H4N Cl1 0.90 2.60 3.491(4) 171.8 . N5 H5N Cl1 0.90 2.59 3.488(5) 173.9 . N6 H6N Cl1 0.90 2.61 3.475(5) 161.7 . N7 H7N Cl1 0.90 2.70 3.572(4) 163.8 . N8 H8N Cl1 0.90 2.66 3.551(4) 173.3 . _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 25.07 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.241 _refine_diff_density_min -0.186 _refine_diff_density_rms 0.057 #C4BPBR.CIF data_c4bpbr _database_code_depnum_ccdc_archive 'CCDC 247497' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C52.50 H69 Br Cl N9' _chemical_formula_weight 941.53 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 21.4853(3) _cell_length_b 15.7904(2) _cell_length_c 29.3770(5) _cell_angle_alpha 90.00 _cell_angle_beta 91.265(1) _cell_angle_gamma 90.00 _cell_volume 9964.1(3) _cell_formula_units_Z 8 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description needles _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.50 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.255 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3992 _exptl_absorpt_coefficient_mu 0.923 _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 153(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 'Nonius Kappa CCD' _diffrn_measurement_method \w-scans _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31386 _diffrn_reflns_av_R_equivalents 0.1174 _diffrn_reflns_av_sigmaI/netI 0.1871 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 25.00 _reflns_number_total 17418 _reflns_number_gt 8898 _reflns_threshold_expression >2sigma(I) _publ_section_references ; Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. Sir97. (1999) J. Appl. Cryst. 32, 115-119. Otwinowski, Z. and Minor, W. (1997). Methods in Enzymology, 276, Macromolecular Crystallography, part A, 307-326, C. W. Carter, Jr. and R. M. Sweets, Eds., Academic Press. Sheldrick, G. M. (1998). SHELXTL/PC. Release 5.10. Siemens Analytical X-ray Instruments, Inc., Madison, WI, USA. ; _computing_data_collection 'Collect software, Nonius B.V. 1998' _computing_cell_refinement 'Collect software, Nonius B.V. 1998' _computing_data_reduction ; DENZO and Scalepack (Otwinoski and Minor, 1997) ; _computing_structure_solution ; SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. ; _computing_structure_refinement 'XL SHELXTL/PC, Siemens Analytical' _computing_molecular_graphics 'XP SHELXTL/PC, Siemens Analytical' _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+3.4021P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17418 _refine_ls_number_parameters 1180 _refine_ls_number_restraints 128 _refine_ls_R_factor_all 0.1693 _refine_ls_R_factor_gt 0.0647 _refine_ls_wR_factor_ref 0.1145 _refine_ls_wR_factor_gt 0.0916 _refine_ls_goodness_of_fit_ref 1.090 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.099 _refine_ls_shift/su_mean 0.020 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 Br1 Br 1.04286(2) 0.28824(3) 0.101042(16) 0.02621(13) Uani 1 1 d . . . Cl1C Cl 0.94954(6) 0.30673(8) 0.21418(5) 0.0439(4) Uani 1 1 d . . . Cl2C Cl 0.93588(9) 0.21861(9) 0.29916(5) 0.0732(5) Uani 1 1 d . . . N1 N 1.06556(16) 0.1391(2) 0.18762(13) 0.0275(10) Uani 1 1 d . . . H1N H 1.0667 0.1720 0.1626 0.033 Uiso 1 1 d R . . N2 N 1.11406(16) 0.3099(2) 0.20915(13) 0.0276(10) Uani 1 1 d . . . H2N H 1.0948 0.3081 0.1816 0.033 Uiso 1 1 d R . . N3 N 1.18026(17) 0.4026(2) 0.12355(13) 0.0290(10) Uani 1 1 d . . . H3N H 1.1428 0.3788 0.1181 0.035 Uiso 1 1 d R . . N4 N 1.17636(16) 0.3081(2) 0.03616(13) 0.0268(10) Uani 1 1 d . . . H4N H 1.1433 0.2963 0.0534 0.032 Uiso 1 1 d R . . N5 N 1.04566(16) 0.3250(2) -0.01839(13) 0.0305(10) Uani 1 1 d . . . H5N H 1.0542 0.3298 0.0116 0.037 Uiso 1 1 d R . . N6 N 0.94099(16) 0.4066(2) 0.02912(13) 0.0255(10) Uani 1 1 d . . . H6N H 0.9643 0.3749 0.0484 0.031 Uiso 1 1 d R . . N7 N 0.87585(16) 0.2995(2) 0.11014(12) 0.0256(10) Uani 1 1 d . . . H7N H 0.9176 0.3018 0.1134 0.031 Uiso 1 1 d R . . N8 N 0.93135(16) 0.1324(2) 0.13008(13) 0.0270(9) Uani 1 1 d . . . H8N H 0.9603 0.1723 0.1252 0.032 Uiso 1 1 d R . . C1 C 1.0411(2) 0.0584(3) 0.18842(19) 0.0310(13) Uani 1 1 d . . . C2 C 1.0496(2) 0.0304(3) 0.23217(19) 0.0380(14) Uani 1 1 d . . . H2 H 1.0373 -0.0245 0.2429 0.046 Uiso 1 1 d R . . C3 C 1.0787(2) 0.0942(3) 0.25814(19) 0.0402(14) Uani 1 1 d . . . H3 H 1.0897 0.0920 0.2900 0.048 Uiso 1 1 d R . . C4 C 1.0887(2) 0.1618(3) 0.22991(17) 0.0296(12) Uani 1 1 d . . . C5 C 1.1168(2) 0.2439(3) 0.23936(17) 0.0295(13) Uani 1 1 d . . . C6 C 1.1500(2) 0.2715(3) 0.27718(18) 0.0434(14) Uani 1 1 d . . . H6 H 1.1601 0.2390 0.3040 0.052 Uiso 1 1 d R . . C7 C 1.1665(2) 0.3562(3) 0.26918(18) 0.0455(15) Uani 1 1 d . . . H7 H 1.1893 0.3929 0.2896 0.055 Uiso 1 1 d R . . C8 C 1.1441(2) 0.3799(3) 0.22682(18) 0.0351(13) Uani 1 1 d . . . C9 C 1.1499(2) 0.4616(3) 0.19992(18) 0.0366(13) Uani 1 1 d . . . C10 C 1.1950(2) 0.4492(3) 0.16143(18) 0.0323(13) Uani 1 1 d . . . C11 C 1.2556(2) 0.4745(4) 0.1566(2) 0.0517(16) Uani 1 1 d . . . H11 H 1.2787 0.5087 0.1780 0.062 Uiso 1 1 d R . . C12 C 1.2771(2) 0.4428(3) 0.1151(2) 0.0498(16) Uani 1 1 d . . . H12 H 1.3180 0.4508 0.1034 0.060 Uiso 1 1 d R . . C13 C 1.2296(2) 0.3977(3) 0.09432(18) 0.0289(13) Uani 1 1 d . . . C14 C 1.2261(2) 0.3566(3) 0.05029(17) 0.0281(12) Uani 1 1 d . . . C15 C 1.2667(2) 0.3588(3) 0.01464(18) 0.0366(14) Uani 1 1 d . . . H15 H 1.3061 0.3876 0.0148 0.044 Uiso 1 1 d R . . C16 C 1.2403(2) 0.3116(3) -0.02121(18) 0.0340(13) Uani 1 1 d . . . H16 H 1.2585 0.3026 -0.0504 0.041 Uiso 1 1 d R . . C17 C 1.1841(2) 0.2796(3) -0.00792(17) 0.0292(12) Uani 1 1 d . . . C18 C 1.1360(2) 0.2261(3) -0.03240(17) 0.0337(13) Uani 1 1 d . . . C19 C 1.0803(2) 0.2790(3) -0.04855(16) 0.0283(12) Uani 1 1 d . . . C20 C 1.0514(2) 0.2883(3) -0.09012(17) 0.0341(13) Uani 1 1 d . . . H20 H 1.0654 0.2633 -0.1179 0.041 Uiso 1 1 d R . . C21 C 0.9991(2) 0.3403(3) -0.08529(17) 0.0350(13) Uani 1 1 d . . . H21 H 0.9705 0.3578 -0.1090 0.042 Uiso 1 1 d R . . C22 C 0.99630(19) 0.3637(3) -0.04071(16) 0.0251(12) Uani 1 1 d . . . C23 C 0.9506(2) 0.4146(3) -0.01709(16) 0.0248(12) Uani 1 1 d . . . C24 C 0.9059(2) 0.4691(3) -0.03352(17) 0.0295(12) Uani 1 1 d . . . H24 H 0.9010 0.4869 -0.0647 0.035 Uiso 1 1 d R . . C25 C 0.8688(2) 0.4940(3) 0.00294(17) 0.0329(13) Uani 1 1 d . . . H25 H 0.8340 0.5320 0.0014 0.040 Uiso 1 1 d R . . C26 C 0.8906(2) 0.4549(3) 0.04183(17) 0.0276(12) Uani 1 1 d . . . C27 C 0.8670(2) 0.4538(3) 0.08992(17) 0.0297(12) Uani 1 1 d . . . C28 C 0.8388(2) 0.3676(3) 0.09885(15) 0.0266(12) Uani 1 1 d . . . C29 C 0.7796(2) 0.3370(3) 0.09581(16) 0.0337(13) Uani 1 1 d . . . H29 H 0.7436 0.3700 0.0875 0.040 Uiso 1 1 d R . . C30 C 0.7804(2) 0.2500(3) 0.10587(16) 0.0308(13) Uani 1 1 d . . . H30 H 0.7453 0.2125 0.1067 0.037 Uiso 1 1 d R . . C31 C 0.8407(2) 0.2271(3) 0.11535(15) 0.0241(12) Uani 1 1 d . . . C32 C 0.8684(2) 0.1459(3) 0.12725(16) 0.0250(12) Uani 1 1 d . . . C33 C 0.8411(2) 0.0701(3) 0.13650(18) 0.0419(15) Uani 1 1 d . . . H33 H 0.7971 0.0598 0.1371 0.050 Uiso 1 1 d R . . C34 C 0.8888(2) 0.0100(3) 0.14504(19) 0.0499(16) Uani 1 1 d . . . H34 H 0.8831 -0.0484 0.1530 0.060 Uiso 1 1 d R . . C35 C 0.9449(2) 0.0493(3) 0.14068(17) 0.0318(13) Uani 1 1 d . . . C36 C 1.0111(2) 0.0176(3) 0.14704(18) 0.0357(14) Uani 1 1 d . . . C37 C 1.1750(2) 0.5308(3) 0.23155(18) 0.0505(16) Uani 1 1 d . . . H37A H 1.2149 0.5143 0.2439 0.076 Uiso 1 1 d R . . H37B H 1.1791 0.5828 0.2149 0.076 Uiso 1 1 d R . . H37C H 1.1465 0.5389 0.2559 0.076 Uiso 1 1 d R . . C38 C 1.0861(2) 0.4889(3) 0.18040(17) 0.0369(13) Uani 1 1 d . . . H38A H 1.0706 0.4453 0.1604 0.055 Uiso 1 1 d R . . H38B H 1.0575 0.4970 0.2047 0.055 Uiso 1 1 d R . . H38C H 1.0901 0.5409 0.1637 0.055 Uiso 1 1 d R . . C39 C 1.1131(2) 0.1544(3) -0.00108(18) 0.0424(15) Uani 1 1 d . . . H39A H 1.0941 0.1790 0.0251 0.064 Uiso 1 1 d R . . H39B H 1.0831 0.1200 -0.0173 0.064 Uiso 1 1 d R . . H39C H 1.1478 0.1200 0.0086 0.064 Uiso 1 1 d R . . C40 C 1.1661(2) 0.1859(3) -0.07447(18) 0.0540(17) Uani 1 1 d . . . H40A H 1.1804 0.2301 -0.0941 0.081 Uiso 1 1 d R . . H40B H 1.2008 0.1515 -0.0648 0.081 Uiso 1 1 d R . . H40C H 1.1362 0.1515 -0.0906 0.081 Uiso 1 1 d R . . C41 C 0.9186(2) 0.4730(3) 0.12500(17) 0.0394(14) Uani 1 1 d . . . H41A H 0.9510 0.4315 0.1229 0.059 Uiso 1 1 d R . . H41B H 0.9354 0.5283 0.1195 0.059 Uiso 1 1 d R . . H41C H 0.9014 0.4712 0.1549 0.059 Uiso 1 1 d R . . C42 C 0.8151(2) 0.5219(3) 0.09398(18) 0.0501(16) Uani 1 1 d . . . H42A H 0.7829 0.5100 0.0717 0.075 Uiso 1 1 d R . . H42B H 0.7981 0.5200 0.1239 0.075 Uiso 1 1 d R . . H42C H 0.8320 0.5771 0.0885 0.075 Uiso 1 1 d R . . C43 C 1.0486(2) 0.0358(3) 0.10369(17) 0.0403(14) Uani 1 1 d . . . H43A H 1.0507 0.0959 0.0991 0.060 Uiso 1 1 d R . . H43B H 1.0900 0.0135 0.1072 0.060 Uiso 1 1 d R . . H43C H 1.0282 0.0098 0.0779 0.060 Uiso 1 1 d R . . C44 C 1.0093(2) -0.0795(3) 0.1542(2) 0.0541(17) Uani 1 1 d . . . H44A H 0.9865 -0.0928 0.1810 0.081 Uiso 1 1 d R . . H44B H 0.9891 -0.1048 0.1281 0.081 Uiso 1 1 d R . . H44C H 1.0510 -0.1012 0.1574 0.081 Uiso 1 1 d R . . N1B N 0.82523(16) 0.3048(3) 0.46357(13) 0.0403(12) Uani 1 1 d D . . C1B C 0.8184(3) 0.2144(4) 0.4780(3) 0.046(2) Uani 0.71 1 d PDU . . H1BA H 0.8297 0.2106 0.5098 0.055 Uiso 0.71 1 d PR . . H1BB H 0.8478 0.1810 0.4616 0.055 Uiso 0.71 1 d PR . . C1BA C 0.7602(4) 0.2670(6) 0.4702(6) 0.040(5) Uani 0.29 1 d PDU . . H1BC H 0.7331 0.2877 0.4462 0.048 Uiso 0.29 1 d PR . . H1BD H 0.7447 0.2884 0.4984 0.048 Uiso 0.29 1 d PR . . C2B C 0.7548(2) 0.1757(4) 0.4717(2) 0.0691(19) Uani 1 1 d DU . . H2BD H 0.7123 0.1595 0.4761 0.104 Uiso 0.29 1 d PR . . H2BE H 0.7686 0.1531 0.4433 0.104 Uiso 0.29 1 d PR . . H2BF H 0.7804 0.1538 0.4961 0.104 Uiso 0.29 1 d PR . . H2BA H 0.7553 0.1180 0.4820 0.104 Uiso 0.71 1 d PR . . H2BB H 0.7250 0.2073 0.4887 0.104 Uiso 0.71 1 d PR . . H2BC H 0.7434 0.1773 0.4399 0.104 Uiso 0.71 1 d PR . . C3B C 0.8947(3) 0.3308(5) 0.4670(2) 0.046(2) Uani 0.71 1 d PDU . . H3BA H 0.8986 0.3870 0.4549 0.055 Uiso 0.71 1 d PR . . H3BB H 0.9175 0.2935 0.4477 0.055 Uiso 0.71 1 d PR . . C3BA C 0.8684(5) 0.2774(7) 0.5022(4) 0.023(4) Uani 0.29 1 d PDU . . H3BC H 0.8823 0.2212 0.4952 0.027 Uiso 0.29 1 d PR . . H3BD H 0.8449 0.2738 0.5295 0.027 Uiso 0.29 1 d PR . . C4B C 0.9250(2) 0.3292(4) 0.5111(2) 0.0672(19) Uani 1 1 d DU . . H4BD H 0.9491 0.3050 0.5357 0.101 Uiso 0.29 1 d PR . . H4BE H 0.9500 0.3319 0.4844 0.101 Uiso 0.29 1 d PR . . H4BF H 0.9120 0.3852 0.5192 0.101 Uiso 0.29 1 d PR . . H4BA H 0.9678 0.3459 0.5090 0.101 Uiso 0.71 1 d PR . . H4BB H 0.9037 0.3677 0.5306 0.101 Uiso 0.71 1 d PR . . H4BC H 0.9228 0.2729 0.5233 0.101 Uiso 0.71 1 d PR . . C5B C 0.7896(3) 0.3615(4) 0.4971(2) 0.045(2) Uani 0.71 1 d PDU . . H5BA H 0.8025 0.3464 0.5275 0.055 Uiso 0.71 1 d PR . . H5BB H 0.7460 0.3486 0.4938 0.055 Uiso 0.71 1 d PR . . C5BA C 0.8094(8) 0.3962(6) 0.4534(4) 0.049(5) Uani 0.29 1 d PDU . . H5BC H 0.7724 0.3959 0.4344 0.059 Uiso 0.29 1 d PR . . H5BD H 0.8422 0.4203 0.4359 0.059 Uiso 0.29 1 d PR . . C6B C 0.7966(3) 0.4523(4) 0.4925(2) 0.075(2) Uani 1 1 d DU . . H6BD H 0.7861 0.5082 0.4821 0.113 Uiso 0.29 1 d PR . . H6BE H 0.7629 0.4299 0.5098 0.113 Uiso 0.29 1 d PR . . H6BF H 0.8336 0.4547 0.5114 0.113 Uiso 0.29 1 d PR . . H6BA H 0.7726 0.4815 0.5148 0.113 Uiso 0.71 1 d PR . . H6BB H 0.8398 0.4665 0.4966 0.113 Uiso 0.71 1 d PR . . H6BC H 0.7826 0.4688 0.4626 0.113 Uiso 0.71 1 d PR . . C7B C 0.8044(3) 0.3267(5) 0.4158(2) 0.056(2) Uani 0.71 1 d PDU . . H7BA H 0.8185 0.3828 0.4089 0.067 Uiso 0.71 1 d PR . . H7BB H 0.7598 0.3269 0.4142 0.067 Uiso 0.71 1 d PR . . C7BA C 0.8497(8) 0.2480(10) 0.4258(3) 0.064(6) Uani 0.29 1 d PDU . . H7BC H 0.8370 0.1911 0.4323 0.077 Uiso 0.29 1 d PR . . H7BD H 0.8943 0.2493 0.4267 0.077 Uiso 0.29 1 d PR . . C8B C 0.8278(4) 0.2683(5) 0.3802(2) 0.114(3) Uani 1 1 d DU . . H8BD H 0.8448 0.2289 0.3589 0.171 Uiso 0.29 1 d PR . . H8BE H 0.7832 0.2656 0.3786 0.171 Uiso 0.29 1 d PR . . H8BF H 0.8412 0.3245 0.3729 0.171 Uiso 0.29 1 d PR . . H8BA H 0.8130 0.2857 0.3506 0.171 Uiso 0.71 1 d PR . . H8BB H 0.8725 0.2687 0.3811 0.171 Uiso 0.71 1 d PR . . H8BC H 0.8132 0.2121 0.3864 0.171 Uiso 0.71 1 d PR . . Br2 Br 0.57275(2) 0.37481(3) 0.368962(17) 0.02751(13) Uani 1 1 d . . . N1' N 0.67571(16) 0.5309(2) 0.40349(12) 0.0260(10) Uani 1 1 d . . . H1'N H 0.6471 0.4909 0.3969 0.031 Uiso 1 1 d R . . N2' N 0.71579(15) 0.4218(2) 0.32593(12) 0.0234(9) Uani 1 1 d . . . H2'N H 0.6807 0.4024 0.3384 0.028 Uiso 1 1 d R . . N3' N 0.60808(16) 0.3761(2) 0.25134(13) 0.0282(10) Uani 1 1 d . . . H3'N H 0.6006 0.3763 0.2814 0.034 Uiso 1 1 d R . . N4' N 0.48792(16) 0.4515(2) 0.27303(14) 0.0332(11) Uani 1 1 d . . . H4'N H 0.5103 0.4360 0.2980 0.040 Uiso 1 1 d R . . N5' N 0.41343(17) 0.3636(3) 0.35710(13) 0.0349(11) Uani 1 1 d . . . H5'N H 0.4549 0.3702 0.3600 0.042 Uiso 1 1 d R . . N6' N 0.47367(18) 0.2132(3) 0.39874(13) 0.0398(11) Uani 1 1 d . . . H6'N H 0.5009 0.2551 0.3931 0.048 Uiso 1 1 d R . . N7' N 0.58914(17) 0.2505(2) 0.46901(15) 0.0349(11) Uani 1 1 d . . . H7'N H 0.5865 0.2802 0.4429 0.042 Uiso 1 1 d R . . N8' N 0.60497(16) 0.4341(2) 0.48484(13) 0.0301(10) Uani 1 1 d . . . H8'N H 0.5860 0.4240 0.4578 0.036 Uiso 1 1 d R . . C1' C 0.6703(2) 0.5904(3) 0.43744(16) 0.0273(12) Uani 1 1 d . . . C2' C 0.7226(2) 0.6395(3) 0.43601(16) 0.0328(13) Uani 1 1 d . . . H2' H 0.7317 0.6873 0.4553 0.039 Uiso 1 1 d R . . C3' C 0.7603(2) 0.6094(3) 0.40094(17) 0.0332(13) Uani 1 1 d . . . H3' H 0.7999 0.6320 0.3924 0.040 Uiso 1 1 d R . . C4' C 0.7309(2) 0.5411(3) 0.38089(15) 0.0241(12) Uani 1 1 d . . . C5' C 0.74938(19) 0.4906(3) 0.34213(16) 0.0221(11) Uani 1 1 d . . . C6' C 0.7992(2) 0.4992(3) 0.31478(16) 0.0326(13) Uani 1 1 d . . . H6' H 0.8308 0.5420 0.3177 0.039 Uiso 1 1 d R . . C7' C 0.7960(2) 0.4348(3) 0.28133(17) 0.0354(13) Uani 1 1 d . . . H7' H 0.8253 0.4253 0.2576 0.042 Uiso 1 1 d R . . C8' C 0.7439(2) 0.3870(3) 0.28867(16) 0.0255(12) Uani 1 1 d . . . C9' C 0.7152(2) 0.3146(3) 0.26168(16) 0.0293(12) Uani 1 1 d . . . C10' C 0.6622(2) 0.3470(3) 0.23229(18) 0.0307(13) Uani 1 1 d . . . C11' C 0.6549(2) 0.3590(4) 0.18669(18) 0.0486(16) Uani 1 1 d . . . H11' H 0.6849 0.3442 0.1643 0.058 Uiso 1 1 d R . . C12' C 0.5964(2) 0.3953(4) 0.17800(17) 0.0508(16) Uani 1 1 d . . . H12' H 0.5790 0.4118 0.1490 0.061 Uiso 1 1 d R . . C13' C 0.5675(2) 0.4058(3) 0.21861(17) 0.0307(13) Uani 1 1 d . . . C14' C 0.5074(2) 0.4421(3) 0.22922(17) 0.0315(13) Uani 1 1 d . . . C15' C 0.4603(2) 0.4724(3) 0.20171(18) 0.0477(15) Uani 1 1 d . . . H15' H 0.4609 0.4738 0.1690 0.057 Uiso 1 1 d R . . C16' C 0.4121(2) 0.5007(3) 0.22973(19) 0.0484(16) Uani 1 1 d . . . H16' H 0.3731 0.5244 0.2195 0.058 Uiso 1 1 d R . . C17' C 0.4293(2) 0.4884(3) 0.27404(18) 0.0336(13) Uani 1 1 d . . . C18' C 0.3977(2) 0.5054(3) 0.31838(18) 0.0379(14) Uani 1 1 d . . . C19' C 0.3737(2) 0.4234(3) 0.33806(17) 0.0369(14) Uani 1 1 d . . . C20' C 0.3151(2) 0.3898(4) 0.34015(19) 0.0536(17) Uani 1 1 d . . . H20' H 0.2776 0.4177 0.3300 0.064 Uiso 1 1 d R . . C21' C 0.3194(2) 0.3086(4) 0.35992(19) 0.0525(17) Uani 1 1 d . . . H21' H 0.2853 0.2706 0.3649 0.063 Uiso 1 1 d R . . C22' C 0.3810(2) 0.2924(4) 0.37082(16) 0.0367(13) Uani 1 1 d . . . C23' C 0.4107(2) 0.2190(4) 0.39080(17) 0.0391(14) Uani 1 1 d . . . C24' C 0.3864(3) 0.1432(4) 0.4043(2) 0.0603(18) Uani 1 1 d . . . H24' H 0.3432 0.1279 0.4024 0.072 Uiso 1 1 d R . . C25' C 0.4354(3) 0.0917(4) 0.4205(2) 0.0575(17) Uani 1 1 d . . . H25' H 0.4318 0.0357 0.4328 0.069 Uiso 1 1 d R . . C26' C 0.4900(3) 0.1353(3) 0.41745(18) 0.0445(15) Uani 1 1 d . . . C27' C 0.5563(2) 0.1141(3) 0.43158(19) 0.0427(15) Uani 1 1 d . . . C28' C 0.5767(2) 0.1654(3) 0.47199(19) 0.0395(14) Uani 1 1 d . . . C29' C 0.5859(3) 0.1458(4) 0.5167(2) 0.0575(17) Uani 1 1 d . . . H29' H 0.5825 0.0899 0.5292 0.069 Uiso 1 1 d R . . C30' C 0.6024(3) 0.2186(4) 0.5409(2) 0.0547(16) Uani 1 1 d . . . H30' H 0.6101 0.2230 0.5731 0.066 Uiso 1 1 d R . . C31' C 0.6048(2) 0.2846(3) 0.51064(17) 0.0332(13) Uani 1 1 d . . . C32' C 0.6202(2) 0.3726(3) 0.51695(17) 0.0289(12) Uani 1 1 d . . . C33' C 0.6486(2) 0.4147(3) 0.55253(18) 0.0383(14) Uani 1 1 d . . . H33' H 0.6646 0.3883 0.5798 0.046 Uiso 1 1 d R . . C34' C 0.6500(2) 0.5016(3) 0.54241(18) 0.0390(14) Uani 1 1 d . . . H34' H 0.6669 0.5460 0.5613 0.047 Uiso 1 1 d R . . C35' C 0.6231(2) 0.5124(3) 0.50035(17) 0.0295(12) Uani 1 1 d . . . C36' C 0.6166(2) 0.5893(3) 0.47001(16) 0.0282(12) Uani 1 1 d . . . C37' C 0.6918(2) 0.2438(3) 0.29383(17) 0.0385(14) Uani 1 1 d . . . H37D H 0.6606 0.2667 0.3133 0.058 Uiso 1 1 d R . . H37E H 0.6741 0.1986 0.2759 0.058 Uiso 1 1 d R . . H37F H 0.7259 0.2225 0.3121 0.058 Uiso 1 1 d R . . C38' C 0.7652(2) 0.2766(3) 0.23092(17) 0.0434(15) Uani 1 1 d . . . H38D H 0.7799 0.3202 0.2111 0.065 Uiso 1 1 d R . . H38E H 0.7993 0.2552 0.2492 0.065 Uiso 1 1 d R . . H38F H 0.7476 0.2313 0.2130 0.065 Uiso 1 1 d R . . C39' C 0.3421(2) 0.5654(3) 0.30930(19) 0.0573(17) Uani 1 1 d . . . H39D H 0.3132 0.5381 0.2887 0.086 Uiso 1 1 d R . . H39E H 0.3218 0.5778 0.3373 0.086 Uiso 1 1 d R . . H39F H 0.3565 0.6171 0.2960 0.086 Uiso 1 1 d R . . C40' C 0.4437(2) 0.5495(3) 0.35164(16) 0.0390(14) Uani 1 1 d . . . H40D H 0.4786 0.5128 0.3577 0.059 Uiso 1 1 d R . . H40E H 0.4581 0.6012 0.3383 0.059 Uiso 1 1 d R . . H40F H 0.4234 0.5619 0.3796 0.059 Uiso 1 1 d R . . C41' C 0.5994(2) 0.1307(3) 0.39093(17) 0.0492(15) Uani 1 1 d . . . H41D H 0.5975 0.1897 0.3831 0.074 Uiso 1 1 d R . . H41E H 0.6415 0.1159 0.3994 0.074 Uiso 1 1 d R . . H41F H 0.5861 0.0973 0.3652 0.074 Uiso 1 1 d R . . C42' C 0.5605(3) 0.0187(3) 0.4437(2) 0.0621(19) Uani 1 1 d . . . H42D H 0.5340 0.0065 0.4688 0.093 Uiso 1 1 d R . . H42E H 0.5473 -0.0140 0.4177 0.093 Uiso 1 1 d R . . H42F H 0.6027 0.0045 0.4519 0.093 Uiso 1 1 d R . . C43' C 0.6193(2) 0.6695(3) 0.50014(18) 0.0473(15) Uani 1 1 d . . . H43D H 0.6582 0.6709 0.5168 0.071 Uiso 1 1 d R . . H43E H 0.6159 0.7189 0.4812 0.071 Uiso 1 1 d R . . H43F H 0.5857 0.6688 0.5211 0.071 Uiso 1 1 d R . . C44' C 0.5534(2) 0.5883(3) 0.44398(16) 0.0354(13) Uani 1 1 d . . . H44D H 0.5512 0.5386 0.4252 0.053 Uiso 1 1 d R . . H44E H 0.5198 0.5877 0.4650 0.053 Uiso 1 1 d R . . H44F H 0.5501 0.6379 0.4251 0.053 Uiso 1 1 d R . . C1C C 0.9355(2) 0.2095(3) 0.24073(16) 0.0349(13) Uani 1 1 d . . . H1CA H 0.9664 0.1692 0.2319 0.042 Uiso 1 1 d R . . H1CB H 0.8954 0.1890 0.2306 0.042 Uiso 1 1 d R . . N1A N 0.62746(18) 0.7009(3) 0.27713(15) 0.0426(12) Uani 1 1 d . . . C1A C 0.6008(3) 0.6899(4) 0.3244(2) 0.065(2) Uani 1 1 d . . . H1AA H 0.6320 0.6650 0.3441 0.079 Uiso 1 1 d R . . H1AB H 0.5666 0.6510 0.3220 0.079 Uiso 1 1 d R . . C2A C 0.5767(3) 0.7719(4) 0.3459(2) 0.094(3) Uani 1 1 d . . . H2AA H 0.5602 0.7601 0.3753 0.141 Uiso 1 1 d R . . H2AB H 0.6109 0.8108 0.3491 0.141 Uiso 1 1 d R . . H2AC H 0.5448 0.7966 0.3267 0.141 Uiso 1 1 d R . . C3A C 0.6813(2) 0.7630(3) 0.27795(18) 0.0384(14) Uani 1 1 d . . . H3AA H 0.6659 0.8179 0.2861 0.046 Uiso 1 1 d R . . H3AB H 0.6975 0.7669 0.2478 0.046 Uiso 1 1 d R . . C4A C 0.7334(2) 0.7410(3) 0.3107(2) 0.0540(17) Uani 1 1 d . . . H4AA H 0.7658 0.7828 0.3095 0.081 Uiso 1 1 d R . . H4AB H 0.7178 0.7383 0.3410 0.081 Uiso 1 1 d R . . H4AC H 0.7497 0.6867 0.3024 0.081 Uiso 1 1 d R . . C5A C 0.6491(3) 0.6136(3) 0.2633(2) 0.0583(18) Uani 1 1 d . . . H5AA H 0.6133 0.5773 0.2618 0.070 Uiso 1 1 d R . . H5AB H 0.6768 0.5922 0.2867 0.070 Uiso 1 1 d R . . C6A C 0.6811(3) 0.6086(4) 0.2177(2) 0.090(2) Uani 1 1 d . . . H6AA H 0.6931 0.5514 0.2111 0.136 Uiso 1 1 d R . . H6AB H 0.6533 0.6288 0.1941 0.136 Uiso 1 1 d R . . H6AC H 0.7175 0.6439 0.2192 0.136 Uiso 1 1 d R . . C7A C 0.5799(2) 0.7374(3) 0.24348(19) 0.0546(17) Uani 1 1 d . . . H7AA H 0.5988 0.7405 0.2142 0.066 Uiso 1 1 d R . . H7AB H 0.5698 0.7941 0.2526 0.066 Uiso 1 1 d R . . C8A C 0.5208(3) 0.6874(5) 0.2375(3) 0.126(4) Uani 1 1 d . . . H8AA H 0.4932 0.7136 0.2156 0.188 Uiso 1 1 d R . . H8AB H 0.5304 0.6310 0.2277 0.188 Uiso 1 1 d R . . H8AC H 0.5011 0.6851 0.2665 0.188 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 Br1 0.0234(2) 0.0271(3) 0.0280(3) 0.0049(2) -0.0026(2) -0.0039(2) Cl1C 0.0564(9) 0.0365(8) 0.0388(9) 0.0031(7) 0.0018(7) -0.0040(7) Cl2C 0.1383(15) 0.0439(9) 0.0381(10) 0.0009(8) 0.0172(10) -0.0070(10) N1 0.035(2) 0.022(2) 0.026(3) 0.011(2) 0.000(2) 0.0033(19) N2 0.033(2) 0.029(2) 0.021(2) 0.005(2) -0.0100(19) 0.0000(19) N3 0.020(2) 0.029(2) 0.037(3) 0.001(2) -0.004(2) -0.0044(18) N4 0.017(2) 0.028(2) 0.036(3) 0.007(2) 0.0046(19) 0.0027(18) N5 0.033(2) 0.041(3) 0.017(2) -0.004(2) -0.001(2) 0.009(2) N6 0.032(2) 0.022(2) 0.022(3) 0.0045(19) -0.0042(19) 0.0067(19) N7 0.016(2) 0.023(2) 0.038(3) 0.001(2) -0.0015(18) -0.0019(19) N8 0.024(2) 0.016(2) 0.041(3) 0.003(2) 0.0042(18) -0.0058(19) C1 0.024(3) 0.024(3) 0.046(4) 0.001(3) 0.008(3) 0.007(2) C2 0.039(3) 0.030(3) 0.045(4) 0.020(3) 0.011(3) 0.014(3) C3 0.044(3) 0.039(3) 0.038(4) 0.018(3) 0.011(3) 0.014(3) C4 0.025(3) 0.040(3) 0.023(3) 0.010(3) 0.001(2) 0.011(3) C5 0.022(3) 0.036(3) 0.030(3) 0.007(3) -0.004(2) 0.006(2) C6 0.046(3) 0.049(4) 0.035(4) 0.002(3) -0.011(3) 0.002(3) C7 0.052(4) 0.052(4) 0.031(4) -0.009(3) -0.021(3) 0.005(3) C8 0.028(3) 0.041(3) 0.036(4) -0.011(3) -0.010(3) 0.001(3) C9 0.038(3) 0.034(3) 0.038(4) -0.009(3) -0.005(3) -0.003(3) C10 0.034(3) 0.027(3) 0.035(4) -0.005(3) -0.013(3) -0.005(2) C11 0.028(3) 0.064(4) 0.063(5) -0.012(4) -0.013(3) -0.020(3) C12 0.028(3) 0.059(4) 0.063(5) 0.004(4) 0.000(3) -0.020(3) C13 0.016(3) 0.029(3) 0.042(4) 0.013(3) -0.002(3) -0.001(2) C14 0.018(3) 0.028(3) 0.039(4) 0.011(3) 0.000(3) 0.003(2) C15 0.018(3) 0.042(3) 0.050(4) 0.014(3) 0.002(3) 0.001(3) C16 0.022(3) 0.043(3) 0.038(4) 0.014(3) 0.011(3) 0.004(2) C17 0.026(3) 0.032(3) 0.030(3) 0.006(3) 0.001(2) 0.011(2) C18 0.033(3) 0.034(3) 0.034(3) -0.006(3) 0.004(3) 0.005(3) C19 0.028(3) 0.033(3) 0.024(3) 0.003(3) -0.001(2) 0.000(2) C20 0.040(3) 0.038(3) 0.024(3) -0.001(3) 0.003(3) -0.006(3) C21 0.037(3) 0.045(3) 0.022(3) 0.004(3) -0.016(3) -0.003(3) C22 0.020(3) 0.027(3) 0.028(3) 0.010(3) -0.008(2) -0.001(2) C23 0.027(3) 0.023(3) 0.023(3) 0.008(2) -0.006(2) -0.001(2) C24 0.034(3) 0.026(3) 0.029(3) 0.009(2) -0.001(3) 0.002(2) C25 0.035(3) 0.026(3) 0.038(4) 0.007(3) 0.001(3) 0.006(2) C26 0.030(3) 0.019(3) 0.034(3) 0.002(3) 0.003(3) 0.003(2) C27 0.034(3) 0.023(3) 0.032(3) 0.003(3) -0.005(3) 0.005(2) C28 0.030(3) 0.031(3) 0.019(3) 0.002(2) 0.001(2) 0.007(3) C29 0.028(3) 0.036(3) 0.037(4) 0.003(3) 0.005(3) 0.006(3) C30 0.021(3) 0.038(3) 0.033(3) -0.004(3) 0.002(2) -0.002(2) C31 0.026(3) 0.024(3) 0.023(3) -0.003(2) 0.004(2) -0.002(2) C32 0.023(3) 0.022(3) 0.030(3) -0.004(2) 0.006(2) -0.008(2) C33 0.032(3) 0.026(3) 0.068(4) 0.001(3) 0.015(3) -0.012(3) C34 0.047(4) 0.023(3) 0.081(5) 0.004(3) 0.021(3) -0.005(3) C35 0.039(3) 0.017(3) 0.040(4) -0.002(2) 0.006(3) -0.004(2) C36 0.041(3) 0.014(3) 0.052(4) 0.009(3) 0.009(3) 0.006(2) C37 0.057(4) 0.033(3) 0.061(4) -0.011(3) -0.020(3) -0.008(3) C38 0.035(3) 0.036(3) 0.040(4) -0.006(3) -0.007(3) 0.007(3) C39 0.043(3) 0.027(3) 0.057(4) 0.002(3) -0.007(3) 0.006(3) C40 0.050(4) 0.062(4) 0.051(4) -0.015(3) 0.007(3) 0.015(3) C41 0.053(3) 0.024(3) 0.041(4) 0.000(3) -0.005(3) 0.000(3) C42 0.064(4) 0.035(3) 0.052(4) 0.014(3) 0.013(3) 0.021(3) C43 0.045(3) 0.033(3) 0.043(4) -0.005(3) 0.012(3) 0.004(3) C44 0.062(4) 0.018(3) 0.083(5) 0.007(3) 0.008(3) 0.007(3) N1B 0.023(2) 0.061(3) 0.038(3) 0.013(2) 0.015(2) 0.014(2) C1B 0.046(4) 0.040(4) 0.052(5) 0.008(4) 0.006(4) 0.007(4) C1BA 0.039(7) 0.038(7) 0.043(7) 0.001(6) 0.002(6) 0.009(6) C2B 0.035(3) 0.096(4) 0.076(4) -0.008(4) 0.002(3) -0.002(3) C3B 0.048(4) 0.046(4) 0.043(5) 0.000(4) 0.012(4) 0.000(4) C3BA 0.024(6) 0.025(6) 0.020(6) 0.002(5) -0.005(5) 0.006(5) C4B 0.045(3) 0.062(4) 0.094(5) 0.021(4) -0.011(3) -0.002(3) C5B 0.041(4) 0.046(4) 0.050(5) 0.001(4) 0.010(4) 0.003(4) C5BA 0.043(7) 0.047(8) 0.057(8) 0.023(6) -0.003(6) -0.003(6) C6B 0.063(4) 0.069(4) 0.094(5) -0.005(4) 0.015(3) 0.014(3) C7B 0.045(4) 0.075(5) 0.047(5) 0.019(4) -0.003(4) 0.002(4) C7BA 0.054(8) 0.074(9) 0.064(9) 0.004(6) -0.003(6) 0.004(6) C8B 0.112(5) 0.141(6) 0.090(5) -0.014(5) 0.029(4) 0.029(4) Br2 0.0228(3) 0.0311(3) 0.0287(3) 0.0017(3) 0.0017(2) -0.0050(2) N1' 0.023(2) 0.022(2) 0.033(3) -0.003(2) 0.0056(19) -0.0067(18) N2' 0.016(2) 0.024(2) 0.030(3) 0.002(2) 0.0050(18) -0.0025(18) N3' 0.026(2) 0.038(2) 0.021(2) -0.003(2) 0.0000(19) 0.005(2) N4' 0.020(2) 0.049(3) 0.030(3) -0.001(2) -0.008(2) 0.003(2) N5' 0.018(2) 0.051(3) 0.036(3) -0.010(2) 0.003(2) -0.010(2) N6' 0.035(3) 0.045(3) 0.040(3) -0.005(2) 0.012(2) -0.017(2) N7' 0.039(3) 0.032(3) 0.034(3) 0.011(2) 0.005(2) 0.001(2) N8' 0.030(2) 0.038(3) 0.022(3) 0.000(2) -0.0008(19) -0.005(2) C1' 0.029(3) 0.029(3) 0.024(3) -0.005(2) 0.004(2) 0.003(2) C2' 0.034(3) 0.030(3) 0.034(3) -0.007(3) -0.001(3) -0.012(3) C3' 0.025(3) 0.036(3) 0.039(4) -0.007(3) 0.006(3) -0.006(2) C4' 0.022(3) 0.025(3) 0.025(3) -0.001(2) 0.001(2) -0.003(2) C5' 0.018(3) 0.023(3) 0.025(3) 0.003(2) -0.002(2) -0.004(2) C6' 0.027(3) 0.036(3) 0.035(3) -0.010(3) 0.005(3) -0.011(2) C7' 0.018(3) 0.050(3) 0.039(4) -0.002(3) 0.007(2) -0.004(3) C8' 0.019(3) 0.028(3) 0.030(3) -0.004(2) 0.006(2) 0.007(2) C9' 0.024(3) 0.032(3) 0.032(3) -0.008(3) 0.002(2) 0.002(2) C10' 0.020(3) 0.037(3) 0.035(4) -0.012(3) 0.006(2) 0.002(2) C11' 0.029(3) 0.093(5) 0.024(4) -0.009(3) 0.008(3) 0.017(3) C12' 0.044(4) 0.093(5) 0.016(3) -0.004(3) 0.000(3) 0.010(3) C13' 0.026(3) 0.043(3) 0.023(3) -0.004(3) -0.006(3) 0.003(2) C14' 0.033(3) 0.041(3) 0.021(3) -0.005(3) 0.000(3) 0.006(3) C15' 0.049(4) 0.067(4) 0.026(3) 0.004(3) -0.008(3) 0.022(3) C16' 0.038(3) 0.067(4) 0.040(4) -0.011(3) -0.013(3) 0.030(3) C17' 0.028(3) 0.040(3) 0.032(4) -0.001(3) -0.008(3) 0.007(3) C18' 0.022(3) 0.056(4) 0.036(4) -0.009(3) -0.005(3) 0.008(3) C19' 0.022(3) 0.060(4) 0.029(3) -0.014(3) -0.003(3) 0.003(3) C20' 0.022(3) 0.084(5) 0.055(4) -0.011(4) -0.001(3) 0.000(3) C21' 0.023(3) 0.081(5) 0.054(4) -0.016(4) 0.001(3) -0.020(3) C22' 0.029(3) 0.055(4) 0.027(3) -0.007(3) 0.003(2) -0.016(3) C23' 0.035(3) 0.047(4) 0.035(4) -0.007(3) 0.012(3) -0.021(3) C24' 0.045(4) 0.080(5) 0.056(4) 0.001(4) 0.008(3) -0.031(4) C25' 0.067(4) 0.047(4) 0.059(5) 0.001(3) 0.013(4) -0.024(4) C26' 0.055(4) 0.035(3) 0.044(4) 0.000(3) 0.022(3) -0.021(3) C27' 0.050(4) 0.032(3) 0.047(4) 0.009(3) 0.021(3) 0.001(3) C28' 0.052(4) 0.032(3) 0.035(4) 0.003(3) 0.011(3) -0.007(3) C29' 0.078(5) 0.040(4) 0.055(5) 0.017(4) 0.004(4) -0.008(3) C30' 0.072(4) 0.059(4) 0.033(4) 0.017(4) 0.007(3) -0.009(4) C31' 0.031(3) 0.046(4) 0.023(3) 0.002(3) 0.003(2) 0.000(3) C32' 0.025(3) 0.039(3) 0.024(3) 0.005(3) 0.008(2) 0.005(3) C33' 0.031(3) 0.055(4) 0.029(4) 0.001(3) 0.001(3) 0.016(3) C34' 0.033(3) 0.055(4) 0.029(4) -0.013(3) 0.000(3) 0.009(3) C35' 0.023(3) 0.036(3) 0.029(3) -0.008(3) 0.006(2) 0.000(2) C36' 0.026(3) 0.031(3) 0.027(3) -0.007(3) 0.001(2) -0.002(2) C37' 0.034(3) 0.033(3) 0.049(4) -0.009(3) -0.001(3) 0.002(2) C38' 0.036(3) 0.050(4) 0.045(4) -0.020(3) 0.006(3) 0.003(3) C39' 0.039(3) 0.072(4) 0.061(5) -0.008(4) 0.000(3) 0.021(3) C40' 0.038(3) 0.045(3) 0.034(3) -0.006(3) 0.003(3) 0.010(3) C41' 0.064(4) 0.034(3) 0.051(4) 0.007(3) 0.022(3) -0.002(3) C42' 0.092(5) 0.027(3) 0.069(5) 0.009(3) 0.034(4) -0.006(3) C43' 0.054(4) 0.043(3) 0.045(4) -0.014(3) 0.009(3) 0.000(3) C44' 0.035(3) 0.033(3) 0.039(4) -0.001(3) 0.004(3) 0.007(2) C1C 0.032(3) 0.029(3) 0.044(3) 0.001(3) 0.003(2) 0.004(3) N1A 0.042(3) 0.038(3) 0.047(3) 0.021(2) -0.009(2) -0.008(2) C1A 0.060(4) 0.073(5) 0.064(5) 0.050(4) 0.008(4) -0.011(4) C2A 0.098(6) 0.106(6) 0.079(6) 0.037(5) 0.036(5) 0.042(5) C3A 0.044(3) 0.020(3) 0.051(4) 0.003(3) 0.011(3) -0.009(3) C4A 0.039(3) 0.050(4) 0.073(5) 0.007(3) -0.011(3) -0.009(3) C5A 0.066(4) 0.024(3) 0.084(5) 0.010(3) -0.031(4) -0.006(3) C6A 0.156(7) 0.046(4) 0.068(5) -0.012(4) -0.023(5) 0.031(4) C7A 0.056(4) 0.055(4) 0.052(4) 0.023(3) -0.015(3) 0.000(3) C8A 0.087(6) 0.109(7) 0.177(9) 0.059(6) -0.085(6) -0.036(5) _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 Cl1C C1C 1.751(4) . ? Cl2C C1C 1.722(5) . ? N1 C4 1.375(6) . ? N1 C1 1.378(5) . ? N1 H1N 0.9000 . ? N2 C5 1.370(5) . ? N2 C8 1.376(5) . ? N2 H2N 0.9002 . ? N3 C10 1.365(5) . ? N3 C13 1.382(5) . ? N3 H3N 0.8999 . ? N4 C14 1.370(5) . ? N4 C17 1.384(6) . ? N4 H4N 0.8999 . ? N5 C22 1.377(5) . ? N5 C19 1.377(5) . ? N5 H5N 0.8999 . ? N6 C26 1.381(5) . ? N6 C23 1.383(5) . ? N6 H6N 0.9001 . ? N7 C28 1.374(5) . ? N7 C31 1.380(5) . ? N7 H7N 0.9000 . ? N8 C32 1.370(5) . ? N8 C35 1.378(5) . ? N8 H8N 0.9000 . ? C1 C2 1.368(6) . ? C1 C36 1.508(7) . ? C2 C3 1.403(7) . ? C2 H2 0.9600 . ? C3 C4 1.372(6) . ? C3 H3 0.9600 . ? C4 C5 1.455(6) . ? C5 C6 1.378(6) . ? C6 C7 1.404(7) . ? C6 H6 0.9601 . ? C7 C8 1.376(6) . ? C7 H7 0.9600 . ? C8 C9 1.520(7) . ? C9 C10 1.518(6) . ? C9 C37 1.525(6) . ? C9 C38 1.537(6) . ? C10 C11 1.372(6) . ? C11 C12 1.404(7) . ? C11 H11 0.9601 . ? C12 C13 1.376(6) . ? C12 H12 0.9599 . ? C13 C14 1.448(6) . ? C14 C15 1.379(6) . ? C15 C16 1.400(6) . ? C15 H15 0.9599 . ? C16 C17 1.375(6) . ? C16 H16 0.9599 . ? C17 C18 1.504(6) . ? C18 C19 1.527(6) . ? C18 C40 1.544(6) . ? C18 C39 1.546(6) . ? C19 C20 1.366(6) . ? C20 C21 1.402(6) . ? C20 H20 0.9600 . ? C21 C22 1.363(6) . ? C21 H21 0.9600 . ? C22 C23 1.457(6) . ? C23 C24 1.370(6) . ? C24 C25 1.405(6) . ? C24 H24 0.9602 . ? C25 C26 1.372(6) . ? C25 H25 0.9597 . ? C26 C27 1.512(6) . ? C27 C28 1.515(6) . ? C27 C41 1.527(6) . ? C27 C42 1.555(6) . ? C28 C29 1.361(6) . ? C29 C30 1.405(6) . ? C29 H29 0.9600 . ? C30 C31 1.368(6) . ? C30 H30 0.9600 . ? C31 C32 1.453(6) . ? C32 C33 1.363(6) . ? C33 C34 1.414(7) . ? C33 H33 0.9601 . ? C34 C35 1.365(6) . ? C34 H34 0.9598 . ? C35 C36 1.514(6) . ? C36 C44 1.549(6) . ? C36 C43 1.549(6) . ? C37 H37A 0.9599 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 H38A 0.9599 . ? C38 H38B 0.9600 . ? C38 H38C 0.9602 . ? C39 H39A 0.9599 . ? C39 H39B 0.9599 . ? C39 H39C 0.9601 . ? C40 H40A 0.9600 . ? C40 H40B 0.9601 . ? C40 H40C 0.9599 . ? C41 H41A 0.9599 . ? C41 H41B 0.9600 . ? C41 H41C 0.9601 . ? C42 H42A 0.9600 . ? C42 H42B 0.9601 . ? C42 H42C 0.9601 . ? C43 H43A 0.9600 . ? C43 H43B 0.9599 . ? C43 H43C 0.9602 . ? C44 H44A 0.9599 . ? C44 H44B 0.9600 . ? C44 H44C 0.9599 . ? N1B C1B 1.497(6) . ? N1B C7B 1.502(6) . ? N1B C5BA 1.511(8) . ? N1B C3BA 1.512(7) . ? N1B C7BA 1.530(8) . ? N1B C1BA 1.537(8) . ? N1B C5B 1.546(6) . ? N1B C3B 1.550(6) . ? C1B C2B 1.507(6) . ? C1B C1BA 1.516(13) . ? C1B C3BA 1.615(11) . ? C1B C7BA 1.771(16) . ? C1B H1BA 0.9599 . ? C1B H1BB 0.9598 . ? C1B H2BF 1.3741 . ? C1B H3BC 1.4555 . ? C1B H7BC 1.4564 . ? C1BA C2B 1.447(8) . ? C1BA C5B 1.797(14) . ? C1BA H1BC 0.9602 . ? C1BA H1BD 0.9600 . ? C1BA H2BB 1.3305 . ? C1BA H5BB 1.4983 . ? C2B H2BD 0.9599 . ? C2B H2BE 0.9601 . ? C2B H2BF 0.9599 . ? C2B H2BA 0.9600 . ? C2B H2BB 0.9599 . ? C2B H2BC 0.9598 . ? C3B C4B 1.437(6) . ? C3B C3BA 1.458(13) . ? C3B C7BA 2.016(17) . ? C3B H3BA 0.9600 . ? C3B H3BB 0.9600 . ? C3B H4BE 1.2815 . ? C3BA C4B 1.485(7) . ? C3BA H1BA 1.3640 . ? C3BA H3BC 0.9600 . ? C3BA H3BD 0.9600 . ? C3BA H4BC 1.3149 . ? C4B H4BD 0.9599 . ? C4B H4BE 0.9601 . ? C4B H4BF 0.9600 . ? C4B H4BA 0.9601 . ? C4B H4BB 0.9600 . ? C4B H4BC 0.9599 . ? C5B C6B 1.447(6) . ? C5B C5BA 1.467(14) . ? C5B H1BD 1.5059 . ? C5B H5BA 0.9598 . ? C5B H5BB 0.9601 . ? C5B H6BE 1.2822 . ? C5BA C6B 1.483(8) . ? C5BA C7B 1.557(12) . ? C5BA H5BC 0.9600 . ? C5BA H5BD 0.9601 . ? C5BA H6BC 1.3141 . ? C5BA H7BA 1.3409 . ? C6B H6BD 0.9601 . ? C6B H6BE 0.9601 . ? C6B H6BF 0.9598 . ? C6B H6BA 0.9601 . ? C6B H6BB 0.9600 . ? C6B H6BC 0.9599 . ? C7B C8B 1.490(6) . ? C7B C7BA 1.600(14) . ? C7B H5BC 1.4076 . ? C7B H7BA 0.9599 . ? C7B H7BB 0.9601 . ? C7B H8BE 1.5204 . ? C7B H8BF 1.5037 . ? C7BA C8B 1.444(8) . ? C7BA H1BB 1.4941 . ? C7BA H7BC 0.9599 . ? C7BA H7BD 0.9602 . ? C7BA H8BB 1.4493 . ? C7BA H8BC 1.4930 . ? C8B H8BD 0.9601 . ? C8B H8BE 0.9599 . ? C8B H8BF 0.9600 . ? C8B H8BA 0.9599 . ? C8B H8BB 0.9600 . ? C8B H8BC 0.9600 . ? N1' C1' 1.376(5) . ? N1' C4' 1.382(5) . ? N1' H1'N 0.8999 . ? N2' C8' 1.376(5) . ? N2' C5' 1.383(5) . ? N2' H2'N 0.8999 . ? N3' C13' 1.366(5) . ? N3' C10' 1.380(5) . ? N3' H3'N 0.9000 . ? N4' C14' 1.371(5) . ? N4' C17' 1.389(5) . ? N4' H4'N 0.9000 . ? N5' C19' 1.383(6) . ? N5' C22' 1.387(6) . ? N5' H5'N 0.9000 . ? N6' C23' 1.371(6) . ? N6' C26' 1.388(6) . ? N6' H6'N 0.9000 . ? N7' C31' 1.371(6) . ? N7' C28' 1.374(6) . ? N7' H7'N 0.8998 . ? N8' C35' 1.372(5) . ? N8' C32' 1.387(5) . ? N8' H8'N 0.9000 . ? C1' C2' 1.368(6) . ? C1' C36' 1.516(6) . ? C2' C3' 1.407(6) . ? C2' H2' 0.9600 . ? C3' C4' 1.375(6) . ? C3' H3' 0.9597 . ? C4' C5' 1.453(6) . ? C5' C6' 1.359(6) . ? C6' C7' 1.415(6) . ? C6' H6' 0.9600 . ? C7' C8' 1.372(6) . ? C7' H7' 0.9601 . ? C8' C9' 1.515(6) . ? C9' C10' 1.504(6) . ? C9' C38' 1.541(6) . ? C9' C37' 1.554(6) . ? C10' C11' 1.359(6) . ? C11' C12' 1.399(6) . ? C11' H11' 0.9599 . ? C12' C13' 1.367(6) . ? C12' H12' 0.9602 . ? C13' C14' 1.452(6) . ? C14' C15' 1.368(6) . ? C15' C16' 1.410(6) . ? C15' H15' 0.9600 . ? C16' C17' 1.359(6) . ? C16' H16' 0.9600 . ? C17' C18' 1.506(6) . ? C18' C19' 1.514(7) . ? C18' C40' 1.541(6) . ? C18' C39' 1.544(6) . ? C19' C20' 1.368(6) . ? C20' C21' 1.410(7) . ? C20' H20' 0.9599 . ? C21' C22' 1.380(7) . ? C21' H21' 0.9601 . ? C22' C23' 1.441(7) . ? C23' C24' 1.368(7) . ? C24' C25' 1.406(7) . ? C24' H24' 0.9599 . ? C25' C26' 1.364(7) . ? C25' H25' 0.9600 . ? C26' C27' 1.514(7) . ? C27' C28' 1.495(7) . ? C27' C41' 1.550(6) . ? C27' C42' 1.549(6) . ? C28' C29' 1.358(7) . ? C29' C30' 1.394(7) . ? C29' H29' 0.9600 . ? C30' C31' 1.371(7) . ? C30' H30' 0.9600 . ? C31' C32' 1.439(7) . ? C32' C33' 1.370(6) . ? C33' C34' 1.405(7) . ? C33' H33' 0.9600 . ? C34' C35' 1.363(6) . ? C34' H34' 0.9600 . ? C35' C36' 1.510(6) . ? C36' C44' 1.544(6) . ? C36' C43' 1.546(6) . ? C37' H37D 0.9599 . ? C37' H37E 0.9600 . ? C37' H37F 0.9604 . ? C38' H38D 0.9599 . ? C38' H38E 0.9599 . ? C38' H38F 0.9601 . ? C39' H39D 0.9601 . ? C39' H39E 0.9602 . ? C39' H39F 0.9599 . ? C40' H40D 0.9602 . ? C40' H40E 0.9601 . ? C40' H40F 0.9597 . ? C41' H41D 0.9600 . ? C41' H41E 0.9601 . ? C41' H41F 0.9600 . ? C42' H42D 0.9599 . ? C42' H42E 0.9601 . ? C42' H42F 0.9600 . ? C43' H43D 0.9602 . ? C43' H43E 0.9600 . ? C43' H43F 0.9600 . ? C44' H44D 0.9601 . ? C44' H44E 0.9600 . ? C44' H44F 0.9600 . ? C1C H1CA 0.9601 . ? C1C H1CB 0.9599 . ? N1A C5A 1.513(6) . ? N1A C3A 1.517(5) . ? N1A C7A 1.520(6) . ? N1A C1A 1.523(6) . ? C1A C2A 1.535(8) . ? C1A H1AA 0.9599 . ? C1A H1AB 0.9600 . ? C2A H2AA 0.9600 . ? C2A H2AB 0.9600 . ? C2A H2AC 0.9600 . ? C3A C4A 1.499(6) . ? C3A H3AA 0.9600 . ? C3A H3AB 0.9603 . ? C4A H4AA 0.9600 . ? C4A H4AB 0.9599 . ? C4A H4AC 0.9600 . ? C5A C6A 1.522(8) . ? C5A H5AA 0.9600 . ? C5A H5AB 0.9602 . ? C6A H6AA 0.9600 . ? C6A H6AB 0.9600 . ? C6A H6AC 0.9600 . ? C7A C8A 1.503(7) . ? C7A H7AA 0.9599 . ? C7A H7AB 0.9600 . ? C8A H8AA 0.9601 . ? C8A H8AB 0.9601 . ? C8A H8AC 0.9598 . ? 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 C4 N1 C1 110.8(4) . . ? C4 N1 H1N 124.8 . . ? C1 N1 H1N 124.4 . . ? C5 N2 C8 110.7(4) . . ? C5 N2 H2N 124.8 . . ? C8 N2 H2N 124.5 . . ? C10 N3 C13 111.7(4) . . ? C10 N3 H3N 124.1 . . ? C13 N3 H3N 124.2 . . ? C14 N4 C17 110.9(4) . . ? C14 N4 H4N 124.4 . . ? C17 N4 H4N 124.7 . . ? C22 N5 C19 110.4(4) . . ? C22 N5 H5N 124.6 . . ? C19 N5 H5N 125.0 . . ? C26 N6 C23 110.5(4) . . ? C26 N6 H6N 124.4 . . ? C23 N6 H6N 125.1 . . ? C28 N7 C31 111.1(4) . . ? C28 N7 H7N 124.4 . . ? C31 N7 H7N 124.5 . . ? C32 N8 C35 111.5(4) . . ? C32 N8 H8N 124.5 . . ? C35 N8 H8N 124.0 . . ? C2 C1 N1 105.8(5) . . ? C2 C1 C36 131.6(5) . . ? N1 C1 C36 122.5(5) . . ? C1 C2 C3 109.1(5) . . ? C1 C2 H2 124.7 . . ? C3 C2 H2 126.3 . . ? C4 C3 C2 107.7(5) . . ? C4 C3 H3 125.3 . . ? C2 C3 H3 126.9 . . ? C3 C4 N1 106.6(5) . . ? C3 C4 C5 130.4(5) . . ? N1 C4 C5 123.0(4) . . ? N2 C5 C6 107.2(4) . . ? N2 C5 C4 122.9(4) . . ? C6 C5 C4 129.9(5) . . ? C5 C6 C7 107.1(5) . . ? C5 C6 H6 126.5 . . ? C7 C6 H6 126.4 . . ? C8 C7 C6 109.0(5) . . ? C8 C7 H7 124.3 . . ? C6 C7 H7 126.7 . . ? N2 C8 C7 105.9(5) . . ? N2 C8 C9 121.9(4) . . ? C7 C8 C9 132.1(5) . . ? C10 C9 C8 109.8(4) . . ? C10 C9 C37 108.9(4) . . ? C8 C9 C37 108.9(4) . . ? C10 C9 C38 109.7(4) . . ? C8 C9 C38 110.5(4) . . ? C37 C9 C38 109.1(4) . . ? N3 C10 C11 106.0(5) . . ? N3 C10 C9 122.4(4) . . ? C11 C10 C9 131.4(5) . . ? C10 C11 C12 108.4(5) . . ? C10 C11 H11 125.1 . . ? C12 C11 H11 126.4 . . ? C13 C12 C11 108.4(5) . . ? C13 C12 H12 125.6 . . ? C11 C12 H12 125.9 . . ? C12 C13 N3 105.4(5) . . ? C12 C13 C14 130.8(5) . . ? N3 C13 C14 123.7(4) . . ? N4 C14 C15 106.7(4) . . ? N4 C14 C13 123.1(4) . . ? C15 C14 C13 130.2(5) . . ? C14 C15 C16 107.7(4) . . ? C14 C15 H15 125.5 . . ? C16 C15 H15 126.8 . . ? C17 C16 C15 109.1(5) . . ? C17 C16 H16 125.3 . . ? C15 C16 H16 125.7 . . ? C16 C17 N4 105.7(4) . . ? C16 C17 C18 132.0(5) . . ? N4 C17 C18 122.4(4) . . ? C17 C18 C19 111.4(4) . . ? C17 C18 C40 108.6(4) . . ? C19 C18 C40 108.4(4) . . ? C17 C18 C39 110.5(4) . . ? C19 C18 C39 109.2(4) . . ? C40 C18 C39 108.7(4) . . ? C20 C19 N5 106.1(4) . . ? C20 C19 C18 132.4(5) . . ? N5 C19 C18 121.4(4) . . ? C19 C20 C21 108.8(4) . . ? C19 C20 H20 124.8 . . ? C21 C20 H20 126.4 . . ? C22 C21 C20 108.0(4) . . ? C22 C21 H21 125.3 . . ? C20 C21 H21 126.7 . . ? C21 C22 N5 106.7(4) . . ? C21 C22 C23 130.7(4) . . ? N5 C22 C23 122.5(4) . . ? C24 C23 N6 106.5(4) . . ? C24 C23 C22 130.8(4) . . ? N6 C23 C22 122.3(4) . . ? C23 C24 C25 108.2(4) . . ? C23 C24 H24 125.5 . . ? C25 C24 H24 126.4 . . ? C26 C25 C24 108.7(4) . . ? C26 C25 H25 124.8 . . ? C24 C25 H25 126.5 . . ? C25 C26 N6 106.2(4) . . ? C25 C26 C27 131.9(4) . . ? N6 C26 C27 121.8(4) . . ? C26 C27 C28 108.4(4) . . ? C26 C27 C41 112.0(4) . . ? C28 C27 C41 110.4(4) . . ? C26 C27 C42 108.7(4) . . ? C28 C27 C42 108.5(4) . . ? C41 C27 C42 108.8(4) . . ? C29 C28 N7 105.9(4) . . ? C29 C28 C27 133.2(4) . . ? N7 C28 C27 120.9(4) . . ? C28 C29 C30 109.1(4) . . ? C28 C29 H29 124.7 . . ? C30 C29 H29 126.2 . . ? C31 C30 C29 107.9(4) . . ? C31 C30 H30 125.1 . . ? C29 C30 H30 127.0 . . ? C30 C31 N7 106.1(4) . . ? C30 C31 C32 131.5(4) . . ? N7 C31 C32 122.4(4) . . ? C33 C32 N8 106.2(4) . . ? C33 C32 C31 130.4(4) . . ? N8 C32 C31 123.4(4) . . ? C32 C33 C34 108.2(4) . . ? C32 C33 H33 125.5 . . ? C34 C33 H33 126.3 . . ? C35 C34 C33 108.4(4) . . ? C35 C34 H34 125.3 . . ? C33 C34 H34 126.2 . . ? C34 C35 N8 105.7(4) . . ? C34 C35 C36 131.9(4) . . ? N8 C35 C36 122.4(4) . . ? C1 C36 C35 110.0(4) . . ? C1 C36 C44 108.9(4) . . ? C35 C36 C44 108.5(4) . . ? C1 C36 C43 111.3(4) . . ? C35 C36 C43 110.0(4) . . ? C44 C36 C43 108.1(4) . . ? C9 C37 H37A 109.7 . . ? C9 C37 H37B 109.7 . . ? H37A C37 H37B 109.5 . . ? C9 C37 H37C 109.0 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C9 C38 H38A 108.7 . . ? C9 C38 H38B 109.8 . . ? H38A C38 H38B 109.5 . . ? C9 C38 H38C 109.9 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C18 C39 H39A 109.1 . . ? C18 C39 H39B 109.8 . . ? H39A C39 H39B 109.5 . . ? C18 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C18 C40 H40A 109.1 . . ? C18 C40 H40B 109.4 . . ? H40A C40 H40B 109.4 . . ? C18 C40 H40C 109.9 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C27 C41 H41A 109.8 . . ? C27 C41 H41B 109.7 . . ? H41A C41 H41B 109.5 . . ? C27 C41 H41C 108.9 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C27 C42 H42A 108.7 . . ? C27 C42 H42B 109.8 . . ? H42A C42 H42B 109.5 . . ? C27 C42 H42C 109.9 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C36 C43 H43A 109.0 . . ? C36 C43 H43B 110.0 . . ? H43A C43 H43B 109.5 . . ? C36 C43 H43C 109.4 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C36 C44 H44A 110.1 . . ? C36 C44 H44B 108.4 . . ? H44A C44 H44B 109.5 . . ? C36 C44 H44C 109.9 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C1B N1B C7B 117.1(5) . . ? C1B N1B C5BA 160.7(8) . . ? C7B N1B C5BA 62.3(5) . . ? C1B N1B C3BA 64.9(5) . . ? C7B N1B C3BA 158.5(6) . . ? C5BA N1B C3BA 123.7(8) . . ? C1B N1B C7BA 71.6(7) . . ? C7B N1B C7BA 63.7(6) . . ? C5BA N1B C7BA 119.7(7) . . ? C3BA N1B C7BA 99.3(8) . . ? C1B N1B C1BA 59.9(5) . . ? C7B N1B C1BA 87.5(8) . . ? C5BA N1B C1BA 101.2(8) . . ? C3BA N1B C1BA 109.7(8) . . ? C7BA N1B C1BA 101.1(10) . . ? C1B N1B C5B 108.6(4) . . ? C7B N1B C5B 108.7(5) . . ? C5BA N1B C5B 57.3(6) . . ? C3BA N1B C5B 89.6(7) . . ? C7BA N1B C5B 169.9(7) . . ? C1BA N1B C5B 71.3(6) . . ? C1B N1B C3B 109.5(4) . . ? C7B N1B C3B 105.4(4) . . ? C5BA N1B C3B 88.4(8) . . ? C3BA N1B C3B 56.9(5) . . ? C7BA N1B C3B 81.8(8) . . ? C1BA N1B C3B 166.6(7) . . ? C5B N1B C3B 107.2(5) . . ? N1B C1B C2B 116.5(5) . . ? N1B C1B C1BA 61.3(4) . . ? C2B C1B C1BA 57.2(4) . . ? N1B C1B C3BA 58.0(4) . . ? C2B C1B C3BA 153.8(8) . . ? C1BA C1B C3BA 105.6(7) . . ? N1B C1B C7BA 55.1(4) . . ? C2B C1B C7BA 111.9(8) . . ? C1BA C1B C7BA 91.8(8) . . ? C3BA C1B C7BA 86.3(7) . . ? N1B C1B H1BA 108.2 . . ? C2B C1B H1BA 107.7 . . ? C1BA C1B H1BA 111.8 . . ? C3BA C1B H1BA 57.4 . . ? C7BA C1B H1BA 140.3 . . ? N1B C1B H1BB 108.2 . . ? C2B C1B H1BB 108.6 . . ? C1BA C1B H1BB 140.7 . . ? C3BA C1B H1BB 97.0 . . ? C7BA C1B H1BB 57.5 . . ? H1BA C1B H1BB 107.5 . . ? N1B C1B H2BF 146.8 . . ? C2B C1B H2BF 38.6 . . ? C1BA C1B H2BF 86.7 . . ? C3BA C1B H2BF 130.9 . . ? C7BA C1B H2BF 141.6 . . ? H1BA C1B H2BF 73.7 . . ? H1BB C1B H2BF 102.4 . . ? N1B C1B H3BC 86.0 . . ? C2B C1B H3BC 156.9 . . ? C1BA C1B H3BC 141.4 . . ? C3BA C1B H3BC 36.0 . . ? C7BA C1B H3BC 84.6 . . ? H1BA C1B H3BC 56.9 . . ? H1BB C1B H3BC 65.8 . . ? H2BF C1B H3BC 118.9 . . ? N1B C1B H7BC 87.1 . . ? C2B C1B H7BC 92.8 . . ? C1BA C1B H7BC 103.9 . . ? C3BA C1B H7BC 111.6 . . ? C7BA C1B H7BC 32.8 . . ? H1BA C1B H7BC 144.3 . . ? H1BB C1B H7BC 37.0 . . ? H2BF C1B H7BC 110.9 . . ? H3BC C1B H7BC 93.5 . . ? C2B C1BA C1B 61.1(5) . . ? C2B C1BA N1B 117.7(7) . . ? C1B C1BA N1B 58.8(4) . . ? C2B C1BA C5B 147.4(12) . . ? C1B C1BA C5B 96.2(7) . . ? N1B C1BA C5B 54.6(4) . . ? C2B C1BA H1BC 108.3 . . ? C1B C1BA H1BC 141.4 . . ? N1B C1BA H1BC 108.1 . . ? C5B C1BA H1BC 103.9 . . ? C2B C1BA H1BD 107.2 . . ? C1B C1BA H1BD 111.2 . . ? N1B C1BA H1BD 107.8 . . ? C5B C1BA H1BD 56.9 . . ? H1BC C1BA H1BD 107.3 . . ? C2B C1BA H2BB 40.2 . . ? C1B C1BA H2BB 91.4 . . ? N1B C1BA H2BB 148.5 . . ? C5B C1BA H2BB 127.4 . . ? H1BC C1BA H2BB 101.6 . . ? H1BD C1BA H2BB 71.8 . . ? C2B C1BA H5BB 145.8 . . ? C1B C1BA H5BB 125.2 . . ? N1B C1BA H5BB 85.3 . . ? C5B C1BA H5BB 32.3 . . ? H1BC C1BA H5BB 85.5 . . ? H1BD C1BA H5BB 38.8 . . ? H2BB C1BA H5BB 107.4 . . ? C1BA C2B C1B 61.7(6) . . ? C1BA C2B H2BD 110.3 . . ? C1B C2B H2BD 162.8 . . ? C1BA C2B H2BE 108.5 . . ? C1B C2B H2BE 87.7 . . ? H2BD C2B H2BE 109.5 . . ? C1BA C2B H2BF 109.6 . . ? C1B C2B H2BF 63.2 . . ? H2BD C2B H2BF 109.5 . . ? H2BE C2B H2BF 109.5 . . ? C1BA C2B H2BA 162.6 . . ? C1B C2B H2BA 110.0 . . ? H2BD C2B H2BA 73.1 . . ? H2BE C2B H2BA 85.4 . . ? H2BF C2B H2BA 54.5 . . ? C1BA C2B H2BB 63.4 . . ? C1B C2B H2BB 109.7 . . ? H2BD C2B H2BB 54.7 . . ? H2BE C2B H2BB 150.3 . . ? H2BF C2B H2BB 100.0 . . ? H2BA C2B H2BB 109.5 . . ? C1BA C2B H2BC 87.9 . . ? C1B C2B H2BC 108.8 . . ? H2BD C2B H2BC 85.2 . . ? H2BE C2B H2BC 40.8 . . ? H2BF C2B H2BC 150.2 . . ? H2BA C2B H2BC 109.5 . . ? H2BB C2B H2BC 109.5 . . ? C4B C3B C3BA 61.7(4) . . ? C4B C3B N1B 118.1(5) . . ? C3BA C3B N1B 60.3(4) . . ? C4B C3B C7BA 137.1(7) . . ? C3BA C3B C7BA 82.1(7) . . ? N1B C3B C7BA 48.7(4) . . ? C4B C3B H3BA 108.0 . . ? C3BA C3B H3BA 146.7 . . ? N1B C3B H3BA 108.2 . . ? C7BA C3B H3BA 114.9 . . ? C4B C3B H3BB 107.1 . . ? C3BA C3B H3BB 106.0 . . ? N1B C3B H3BB 107.6 . . ? C7BA C3B H3BB 59.4 . . ? H3BA C3B H3BB 107.4 . . ? C4B C3B H4BE 40.9 . . ? C3BA C3B H4BE 95.5 . . ? N1B C3B H4BE 155.8 . . ? C7BA C3B H4BE 132.6 . . ? H3BA C3B H4BE 92.7 . . ? H3BB C3B H4BE 76.3 . . ? C3B C3BA C4B 58.4(4) . . ? C3B C3BA N1B 62.9(4) . . ? C4B C3BA N1B 117.4(7) . . ? C3B C3BA C1B 108.0(7) . . ? C4B C3BA C1B 161.9(11) . . ? N1B C3BA C1B 57.1(3) . . ? C3B C3BA H1BA 144.2 . . ? C4B C3BA H1BA 153.8 . . ? N1B C3BA H1BA 88.8 . . ? C1B C3BA H1BA 36.4 . . ? C3B C3BA H3BC 104.7 . . ? C4B C3BA H3BC 106.7 . . ? N1B C3BA H3BC 107.0 . . ? C1B C3BA H3BC 62.9 . . ? H1BA C3BA H3BC 61.1 . . ? C3B C3BA H3BD 147.9 . . ? C4B C3BA H3BD 109.2 . . ? N1B C3BA H3BD 108.6 . . ? C1B C3BA H3BD 88.6 . . ? H1BA C3BA H3BD 58.9 . . ? H3BC C3BA H3BD 107.4 . . ? C3B C3BA H4BC 90.6 . . ? C4B C3BA H4BC 39.5 . . ? N1B C3BA H4BC 153.4 . . ? C1B C3BA H4BC 138.6 . . ? H1BA C3BA H4BC 114.9 . . ? H3BC C3BA H4BC 76.9 . . ? H3BD C3BA H4BC 94.6 . . ? C3B C4B C3BA 59.9(5) . . ? C3B C4B H4BD 156.0 . . ? C3BA C4B H4BD 109.9 . . ? C3B C4B H4BE 60.9 . . ? C3BA C4B H4BE 110.5 . . ? H4BD C4B H4BE 109.5 . . ? C3B C4B H4BF 94.5 . . ? C3BA C4B H4BF 108.0 . . ? H4BD C4B H4BF 109.5 . . ? H4BE C4B H4BF 109.5 . . ? C3B C4B H4BA 110.8 . . ? C3BA C4B H4BA 157.4 . . ? H4BD C4B H4BA 69.9 . . ? H4BE C4B H4BA 52.0 . . ? H4BF C4B H4BA 92.7 . . ? C3B C4B H4BB 108.4 . . ? C3BA C4B H4BB 93.1 . . ? H4BD C4B H4BB 93.2 . . ? H4BE C4B H4BB 137.9 . . ? H4BF C4B H4BB 28.5 . . ? H4BA C4B H4BB 109.5 . . ? C3B C4B H4BC 109.2 . . ? C3BA C4B H4BC 60.6 . . ? H4BD C4B H4BC 51.6 . . ? H4BE C4B H4BC 112.4 . . ? H4BF C4B H4BC 137.9 . . ? H4BA C4B H4BC 109.5 . . ? H4BB C4B H4BC 109.5 . . ? C6B C5B C5BA 61.2(4) . . ? C6B C5B N1B 117.4(5) . . ? C5BA C5B N1B 60.1(4) . . ? C6B C5B C1BA 144.9(8) . . ? C5BA C5B C1BA 91.8(8) . . ? N1B C5B C1BA 54.1(4) . . ? C6B C5B H1BD 146.1 . . ? C5BA C5B H1BD 120.5 . . ? N1B C5B H1BD 84.2 . . ? C1BA C5B H1BD 32.3 . . ? C6B C5B H5BA 107.7 . . ? C5BA C5B H5BA 145.5 . . ? N1B C5B H5BA 108.1 . . ? C1BA C5B H5BA 107.0 . . ? H1BD C5B H5BA 87.5 . . ? C6B C5B H5BB 107.7 . . ? C5BA C5B H5BB 107.1 . . ? N1B C5B H5BB 108.0 . . ? C1BA C5B H5BB 56.5 . . ? H1BD C5B H5BB 38.4 . . ? H5BA C5B H5BB 107.5 . . ? C6B C5B H6BE 40.6 . . ? C5BA C5B H6BE 94.7 . . ? N1B C5B H6BE 154.8 . . ? C1BA C5B H6BE 132.3 . . ? H1BD C5B H6BE 110.4 . . ? H5BA C5B H6BE 93.5 . . ? H5BB C5B H6BE 76.5 . . ? C5B C5BA C6B 58.7(5) . . ? C5B C5BA N1B 62.6(5) . . ? C6B C5BA N1B 117.5(8) . . ? C5B C5BA C7B 109.9(8) . . ? C6B C5BA C7B 163.6(14) . . ? N1B C5BA C7B 58.6(4) . . ? C5B C5BA H5BC 104.8 . . ? C6B C5BA H5BC 106.8 . . ? N1B C5BA H5BC 106.9 . . ? C7B C5BA H5BC 62.8 . . ? C5B C5BA H5BD 147.7 . . ? C6B C5BA H5BD 109.1 . . ? N1B C5BA H5BD 108.7 . . ? C7B C5BA H5BD 86.7 . . ? H5BC C5BA H5BD 107.4 . . ? C5B C5BA H6BC 90.5 . . ? C6B C5BA H6BC 39.6 . . ? N1B C5BA H6BC 152.9 . . ? C7B C5BA H6BC 137.5 . . ? H5BC C5BA H6BC 76.3 . . ? H5BD C5BA H6BC 95.3 . . ? C5B C5BA H7BA 147.7 . . ? C6B C5BA H7BA 152.0 . . ? N1B C5BA H7BA 90.4 . . ? C7B C5BA H7BA 37.8 . . ? H5BC C5BA H7BA 64.5 . . ? H5BD C5BA H7BA 54.5 . . ? H6BC C5BA H7BA 114.3 . . ? C5B C6B C5BA 60.1(6) . . ? C5B C6B H6BD 156.4 . . ? C5BA C6B H6BD 110.3 . . ? C5B C6B H6BE 60.4 . . ? C5BA C6B H6BE 110.2 . . ? H6BD C6B H6BE 109.5 . . ? C5B C6B H6BF 94.2 . . ? C5BA C6B H6BF 107.9 . . ? H6BD C6B H6BF 109.5 . . ? H6BE C6B H6BF 109.5 . . ? C5B C6B H6BA 110.7 . . ? C5BA C6B H6BA 158.1 . . ? H6BD C6B H6BA 69.6 . . ? H6BE C6B H6BA 52.7 . . ? H6BF C6B H6BA 92.1 . . ? C5B C6B H6BB 108.8 . . ? C5BA C6B H6BB 92.4 . . ? H6BD C6B H6BB 92.5 . . ? H6BE C6B H6BB 139.2 . . ? H6BF C6B H6BB 29.8 . . ? H6BA C6B H6BB 109.5 . . ? C5B C6B H6BC 108.8 . . ? C5BA C6B H6BC 60.7 . . ? H6BD C6B H6BC 52.4 . . ? H6BE C6B H6BC 111.2 . . ? H6BF C6B H6BC 139.2 . . ? H6BA C6B H6BC 109.5 . . ? H6BB C6B H6BC 109.5 . . ? C8B C7B N1B 114.6(6) . . ? C8B C7B C5BA 156.1(9) . . ? N1B C7B C5BA 59.1(4) . . ? C8B C7B C7BA 55.6(4) . . ? N1B C7B C7BA 59.0(4) . . ? C5BA C7B C7BA 112.7(7) . . ? C8B C7B H5BC 158.0 . . ? N1B C7B H5BC 87.4 . . ? C5BA C7B H5BC 37.4 . . ? C7BA C7B H5BC 146.4 . . ? C8B C7B H7BA 108.1 . . ? N1B C7B H7BA 108.8 . . ? C5BA C7B H7BA 58.8 . . ? C7BA C7B H7BA 124.3 . . ? H5BC C7B H7BA 61.5 . . ? C8B C7B H7BB 108.6 . . ? N1B C7B H7BB 108.8 . . ? C5BA C7B H7BB 94.9 . . ? C7BA C7B H7BB 127.9 . . ? H5BC C7B H7BB 61.3 . . ? H7BA C7B H7BB 107.7 . . ? C8B C7B H8BE 37.2 . . ? N1B C7B H8BE 127.2 . . ? C5BA C7B H8BE 166.0 . . ? C7BA C7B H8BE 79.1 . . ? H5BC C7B H8BE 129.0 . . ? H7BA C7B H8BE 121.6 . . ? H7BB C7B H8BE 71.5 . . ? C8B C7B H8BF 37.4 . . ? N1B C7B H8BF 128.8 . . ? C5BA C7B H8BF 125.5 . . ? C7BA C7B H8BF 78.9 . . ? H5BC C7B H8BF 127.7 . . ? H7BA C7B H8BF 70.7 . . ? H7BB C7B H8BF 120.2 . . ? H8BE C7B H8BF 62.4 . . ? C8B C7BA N1B 115.7(8) . . ? C8B C7BA C7B 58.4(5) . . ? N1B C7BA C7B 57.3(4) . . ? C8B C7BA C1B 138.5(13) . . ? N1B C7BA C1B 53.3(4) . . ? C7B C7BA C1B 98.6(7) . . ? C8B C7BA C3B 123.7(12) . . ? N1B C7BA C3B 49.5(4) . . ? C7B C7BA C3B 83.5(7) . . ? C1B C7BA C3B 81.9(4) . . ? C8B C7BA H1BB 142.9 . . ? N1B C7BA H1BB 83.6 . . ? C7B C7BA H1BB 130.7 . . ? C1B C7BA H1BB 32.8 . . ? C3B C7BA H1BB 93.2 . . ? C8B C7BA H7BC 107.9 . . ? N1B C7BA H7BC 107.4 . . ? C7B C7BA H7BC 126.2 . . ? C1B C7BA H7BC 55.3 . . ? C3B C7BA H7BC 128.4 . . ? H1BB C7BA H7BC 35.2 . . ? C8B C7BA H7BD 109.0 . . ? N1B C7BA H7BD 109.0 . . ? C7B C7BA H7BD 126.2 . . ? C1B C7BA H7BD 112.3 . . ? C3B C7BA H7BD 60.1 . . ? H1BB C7BA H7BD 92.2 . . ? H7BC C7BA H7BD 107.6 . . ? C8B C7BA H8BB 38.8 . . ? N1B C7BA H8BB 130.8 . . ? C7B C7BA H8BB 82.9 . . ? C1B C7BA H8BB 174.7 . . ? C3B C7BA H8BB 103.3 . . ? H1BB C7BA H8BB 144.5 . . ? H7BC C7BA H8BB 119.8 . . ? H7BD C7BA H8BB 70.3 . . ? C8B C7BA H8BC 38.1 . . ? N1B C7BA H8BC 127.0 . . ? C7B C7BA H8BC 81.2 . . ? C1B C7BA H8BC 110.8 . . ? C3B C7BA H8BC 161.5 . . ? H1BB C7BA H8BC 104.8 . . ? H7BC C7BA H8BC 69.8 . . ? H7BD C7BA H8BC 122.5 . . ? H8BB C7BA H8BC 64.4 . . ? C7BA C8B C7B 66.1(6) . . ? C7BA C8B H8BD 109.9 . . ? C7B C8B H8BD 175.9 . . ? C7BA C8B H8BE 109.9 . . ? C7B C8B H8BE 73.1 . . ? H8BD C8B H8BE 109.5 . . ? C7BA C8B H8BF 108.7 . . ? C7B C8B H8BF 72.1 . . ? H8BD C8B H8BF 109.5 . . ? H8BE C8B H8BF 109.5 . . ? C7BA C8B H8BA 176.1 . . ? C7B C8B H8BA 110.4 . . ? H8BD C8B H8BA 73.6 . . ? H8BE C8B H8BA 69.9 . . ? H8BF C8B H8BA 68.1 . . ? C7BA C8B H8BB 70.9 . . ? C7B C8B H8BB 109.2 . . ? H8BD C8B H8BB 68.1 . . ? H8BE C8B H8BB 177.6 . . ? H8BF C8B H8BB 72.2 . . ? H8BA C8B H8BB 109.5 . . ? C7BA C8B H8BC 73.7 . . ? C7B C8B H8BC 108.7 . . ? H8BD C8B H8BC 69.9 . . ? H8BE C8B H8BC 68.8 . . ? H8BF C8B H8BC 177.5 . . ? H8BA C8B H8BC 109.5 . . ? H8BB C8B H8BC 109.5 . . ? C1' N1' C4' 110.8(4) . . ? C1' N1' H1'N 124.5 . . ? C4' N1' H1'N 124.6 . . ? C8' N2' C5' 110.7(4) . . ? C8' N2' H2'N 125.0 . . ? C5' N2' H2'N 124.3 . . ? C13' N3' C10' 111.0(4) . . ? C13' N3' H3'N 124.3 . . ? C10' N3' H3'N 124.7 . . ? C14' N4' C17' 111.2(4) . . ? C14' N4' H4'N 124.5 . . ? C17' N4' H4'N 124.3 . . ? C19' N5' C22' 111.2(4) . . ? C19' N5' H5'N 124.1 . . ? C22' N5' H5'N 124.7 . . ? C23' N6' C26' 111.5(4) . . ? C23' N6' H6'N 124.2 . . ? C26' N6' H6'N 124.4 . . ? C31' N7' C28' 111.8(5) . . ? C31' N7' H7'N 124.5 . . ? C28' N7' H7'N 123.8 . . ? C35' N8' C32' 110.2(4) . . ? C35' N8' H8'N 125.0 . . ? C32' N8' H8'N 124.9 . . ? C2' C1' N1' 106.4(4) . . ? C2' C1' C36' 131.6(4) . . ? N1' C1' C36' 121.8(4) . . ? C1' C2' C3' 108.5(4) . . ? C1' C2' H2' 125.7 . . ? C3' C2' H2' 125.8 . . ? C4' C3' C2' 108.2(4) . . ? C4' C3' H3' 125.5 . . ? C2' C3' H3' 126.3 . . ? C3' C4' N1' 106.1(4) . . ? C3' C4' C5' 129.4(4) . . ? N1' C4' C5' 124.4(4) . . ? C6' C5' N2' 106.7(4) . . ? C6' C5' C4' 129.9(4) . . ? N2' C5' C4' 123.5(4) . . ? C5' C6' C7' 108.2(4) . . ? C5' C6' H6' 125.6 . . ? C7' C6' H6' 126.2 . . ? C8' C7' C6' 108.3(4) . . ? C8' C7' H7' 125.3 . . ? C6' C7' H7' 126.4 . . ? C7' C8' N2' 106.2(4) . . ? C7' C8' C9' 131.1(4) . . ? N2' C8' C9' 122.5(4) . . ? C10' C9' C8' 109.7(4) . . ? C10' C9' C38' 109.0(4) . . ? C8' C9' C38' 108.7(4) . . ? C10' C9' C37' 110.0(4) . . ? C8' C9' C37' 111.0(4) . . ? C38' C9' C37' 108.4(4) . . ? C11' C10' N3' 105.9(4) . . ? C11' C10' C9' 133.1(4) . . ? N3' C10' C9' 121.0(4) . . ? C10' C11' C12' 108.7(4) . . ? C10' C11' H11' 125.2 . . ? C12' C11' H11' 126.1 . . ? C13' C12' C11' 108.3(5) . . ? C13' C12' H12' 124.4 . . ? C11' C12' H12' 127.3 . . ? N3' C13' C12' 106.1(4) . . ? N3' C13' C14' 122.7(4) . . ? C12' C13' C14' 131.2(5) . . ? C15' C14' N4' 106.2(4) . . ? C15' C14' C13' 131.4(5) . . ? N4' C14' C13' 122.4(4) . . ? C14' C15' C16' 108.0(5) . . ? C14' C15' H15' 125.0 . . ? C16' C15' H15' 127.0 . . ? C17' C16' C15' 109.0(4) . . ? C17' C16' H16' 124.9 . . ? C15' C16' H16' 126.1 . . ? C16' C17' N4' 105.5(4) . . ? C16' C17' C18' 133.3(4) . . ? N4' C17' C18' 121.3(4) . . ? C17' C18' C19' 110.0(4) . . ? C17' C18' C40' 109.5(4) . . ? C19' C18' C40' 111.4(4) . . ? C17' C18' C39' 108.7(4) . . ? C19' C18' C39' 108.7(4) . . ? C40' C18' C39' 108.4(4) . . ? C20' C19' N5' 106.1(5) . . ? C20' C19' C18' 132.2(5) . . ? N5' C19' C18' 121.7(4) . . ? C19' C20' C21' 108.7(5) . . ? C19' C20' H20' 125.1 . . ? C21' C20' H20' 126.3 . . ? C22' C21' C20' 108.5(5) . . ? C22' C21' H21' 125.5 . . ? C20' C21' H21' 126.0 . . ? C21' C22' N5' 105.6(5) . . ? C21' C22' C23' 131.0(5) . . ? N5' C22' C23' 123.4(4) . . ? C24' C23' N6' 105.9(5) . . ? C24' C23' C22' 130.8(5) . . ? N6' C23' C22' 123.3(5) . . ? C23' C24' C25' 108.4(5) . . ? C23' C24' H24' 125.3 . . ? C25' C24' H24' 126.2 . . ? C26' C25' C24' 108.9(5) . . ? C26' C25' H25' 124.6 . . ? C24' C25' H25' 126.4 . . ? C25' C26' N6' 105.3(5) . . ? C25' C26' C27' 132.5(6) . . ? N6' C26' C27' 122.2(4) . . ? C28' C27' C26' 110.8(4) . . ? C28' C27' C41' 110.5(4) . . ? C26' C27' C41' 109.0(4) . . ? C28' C27' C42' 109.3(5) . . ? C26' C27' C42' 109.1(5) . . ? C41' C27' C42' 108.0(4) . . ? C29' C28' N7' 105.1(5) . . ? C29' C28' C27' 132.7(5) . . ? N7' C28' C27' 122.3(5) . . ? C28' C29' C30' 109.7(5) . . ? C28' C29' H29' 124.7 . . ? C30' C29' H29' 125.6 . . ? C31' C30' C29' 107.9(5) . . ? C31' C30' H30' 125.2 . . ? C29' C30' H30' 126.9 . . ? N7' C31' C30' 105.6(5) . . ? N7' C31' C32' 123.0(5) . . ? C30' C31' C32' 131.4(5) . . ? C33' C32' N8' 105.9(5) . . ? C33' C32' C31' 131.5(5) . . ? N8' C32' C31' 122.6(5) . . ? C32' C33' C34' 108.9(5) . . ? C32' C33' H33' 124.9 . . ? C34' C33' H33' 126.2 . . ? C35' C34' C33' 107.7(5) . . ? C35' C34' H34' 125.3 . . ? C33' C34' H34' 127.0 . . ? C34' C35' N8' 107.4(5) . . ? C34' C35' C36' 131.9(5) . . ? N8' C35' C36' 120.4(4) . . ? C35' C36' C1' 108.6(4) . . ? C35' C36' C44' 110.7(4) . . ? C1' C36' C44' 111.2(4) . . ? C35' C36' C43' 108.6(4) . . ? C1' C36' C43' 109.4(4) . . ? C44' C36' C43' 108.3(4) . . ? C9' C37' H37D 109.3 . . ? C9' C37' H37E 109.4 . . ? H37D C37' H37E 109.5 . . ? C9' C37' H37F 109.8 . . ? H37D C37' H37F 109.4 . . ? H37E C37' H37F 109.5 . . ? C9' C38' H38D 108.6 . . ? C9' C38' H38E 110.0 . . ? H38D C38' H38E 109.5 . . ? C9' C38' H38F 109.8 . . ? H38D C38' H38F 109.5 . . ? H38E C38' H38F 109.5 . . ? C18' C39' H39D 108.7 . . ? C18' C39' H39E 110.0 . . ? H39D C39' H39E 109.4 . . ? C18' C39' H39F 109.7 . . ? H39D C39' H39F 109.5 . . ? H39E C39' H39F 109.5 . . ? C18' C40' H40D 109.3 . . ? C18' C40' H40E 109.4 . . ? H40D C40' H40E 109.5 . . ? C18' C40' H40F 109.7 . . ? H40D C40' H40F 109.5 . . ? H40E C40' H40F 109.5 . . ? C27' C41' H41D 108.9 . . ? C27' C41' H41E 109.5 . . ? H41D C41' H41E 109.5 . . ? C27' C41' H41F 110.0 . . ? H41D C41' H41F 109.5 . . ? H41E C41' H41F 109.5 . . ? C27' C42' H42D 109.9 . . ? C27' C42' H42E 109.0 . . ? H42D C42' H42E 109.5 . . ? C27' C42' H42F 109.5 . . ? H42D C42' H42F 109.5 . . ? H42E C42' H42F 109.5 . . ? C36' C43' H43D 109.4 . . ? C36' C43' H43E 109.4 . . ? H43D C43' H43E 109.5 . . ? C36' C43' H43F 109.7 . . ? H43D C43' H43F 109.5 . . ? H43E C43' H43F 109.5 . . ? C36' C44' H44D 108.9 . . ? C36' C44' H44E 110.2 . . ? H44D C44' H44E 109.5 . . ? C36' C44' H44F 109.3 . . ? H44D C44' H44F 109.5 . . ? H44E C44' H44F 109.5 . . ? Cl2C C1C Cl1C 112.0(3) . . ? Cl2C C1C H1CA 109.6 . . ? Cl1C C1C H1CA 109.6 . . ? Cl2C C1C H1CB 108.7 . . ? Cl1C C1C H1CB 108.7 . . ? H1CA C1C H1CB 108.2 . . ? C5A N1A C3A 110.7(4) . . ? C5A N1A C7A 112.2(4) . . ? C3A N1A C7A 105.5(4) . . ? C5A N1A C1A 105.4(4) . . ? C3A N1A C1A 111.1(4) . . ? C7A N1A C1A 112.0(4) . . ? N1A C1A C2A 114.6(5) . . ? N1A C1A H1AA 109.0 . . ? C2A C1A H1AA 109.6 . . ? N1A C1A H1AB 107.9 . . ? C2A C1A H1AB 107.8 . . ? H1AA C1A H1AB 107.7 . . ? C1A C2A H2AA 109.9 . . ? C1A C2A H2AB 108.4 . . ? H2AA C2A H2AB 109.5 . . ? C1A C2A H2AC 110.1 . . ? H2AA C2A H2AC 109.5 . . ? H2AB C2A H2AC 109.5 . . ? C4A C3A N1A 114.7(4) . . ? C4A C3A H3AA 107.8 . . ? N1A C3A H3AA 108.7 . . ? C4A C3A H3AB 109.1 . . ? N1A C3A H3AB 108.6 . . ? H3AA C3A H3AB 107.7 . . ? C3A C4A H4AA 110.4 . . ? C3A C4A H4AB 109.6 . . ? H4AA C4A H4AB 109.5 . . ? C3A C4A H4AC 108.4 . . ? H4AA C4A H4AC 109.5 . . ? H4AB C4A H4AC 109.5 . . ? N1A C5A C6A 115.6(4) . . ? N1A C5A H5AA 107.8 . . ? C6A C5A H5AA 107.8 . . ? N1A C5A H5AB 108.6 . . ? C6A C5A H5AB 109.0 . . ? H5AA C5A H5AB 107.8 . . ? C5A C6A H6AA 110.8 . . ? C5A C6A H6AB 109.4 . . ? H6AA C6A H6AB 109.5 . . ? C5A C6A H6AC 108.2 . . ? H6AA C6A H6AC 109.5 . . ? H6AB C6A H6AC 109.5 . . ? C8A C7A N1A 115.5(4) . . ? C8A C7A H7AA 107.2 . . ? N1A C7A H7AA 108.0 . . ? C8A C7A H7AB 109.1 . . ? N1A C7A H7AB 109.0 . . ? H7AA C7A H7AB 107.8 . . ? C7A C8A H8AA 111.1 . . ? C7A C8A H8AB 109.6 . . ? H8AA C8A H8AB 109.5 . . ? C7A C8A H8AC 107.7 . . ? H8AA C8A H8AC 109.5 . . ? H8AB C8A H8AC 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 C4 N1 C1 C2 -0.2(5) . . . . ? C4 N1 C1 C36 178.5(4) . . . . ? N1 C1 C2 C3 0.4(5) . . . . ? C36 C1 C2 C3 -178.2(4) . . . . ? C1 C2 C3 C4 -0.5(5) . . . . ? C2 C3 C4 N1 0.3(5) . . . . ? C2 C3 C4 C5 179.6(4) . . . . ? C1 N1 C4 C3 -0.1(5) . . . . ? C1 N1 C4 C5 -179.4(4) . . . . ? C8 N2 C5 C6 -0.7(5) . . . . ? C8 N2 C5 C4 179.7(4) . . . . ? C3 C4 C5 N2 -168.7(5) . . . . ? N1 C4 C5 N2 10.4(7) . . . . ? C3 C4 C5 C6 11.7(8) . . . . ? N1 C4 C5 C6 -169.1(5) . . . . ? N2 C5 C6 C7 0.7(5) . . . . ? C4 C5 C6 C7 -179.7(5) . . . . ? C5 C6 C7 C8 -0.5(6) . . . . ? C5 N2 C8 C7 0.4(5) . . . . ? C5 N2 C8 C9 178.1(4) . . . . ? C6 C7 C8 N2 0.1(6) . . . . ? C6 C7 C8 C9 -177.4(5) . . . . ? N2 C8 C9 C10 -70.9(5) . . . . ? C7 C8 C9 C10 106.3(6) . . . . ? N2 C8 C9 C37 170.0(4) . . . . ? C7 C8 C9 C37 -12.8(8) . . . . ? N2 C8 C9 C38 50.3(6) . . . . ? C7 C8 C9 C38 -132.6(5) . . . . ? C13 N3 C10 C11 -0.4(5) . . . . ? C13 N3 C10 C9 -177.5(4) . . . . ? C8 C9 C10 N3 72.7(6) . . . . ? C37 C9 C10 N3 -168.2(4) . . . . ? C38 C9 C10 N3 -48.8(6) . . . . ? C8 C9 C10 C11 -103.5(6) . . . . ? C37 C9 C10 C11 15.6(8) . . . . ? C38 C9 C10 C11 134.9(6) . . . . ? N3 C10 C11 C12 0.4(6) . . . . ? C9 C10 C11 C12 177.1(5) . . . . ? C10 C11 C12 C13 -0.2(6) . . . . ? C11 C12 C13 N3 -0.1(6) . . . . ? C11 C12 C13 C14 176.0(5) . . . . ? C10 N3 C13 C12 0.3(5) . . . . ? C10 N3 C13 C14 -176.2(4) . . . . ? C17 N4 C14 C15 -0.4(5) . . . . ? C17 N4 C14 C13 177.5(4) . . . . ? C12 C13 C14 N4 174.7(5) . . . . ? N3 C13 C14 N4 -9.8(7) . . . . ? C12 C13 C14 C15 -7.9(9) . . . . ? N3 C13 C14 C15 167.6(4) . . . . ? N4 C14 C15 C16 0.6(5) . . . . ? C13 C14 C15 C16 -177.1(4) . . . . ? C14 C15 C16 C17 -0.6(5) . . . . ? C15 C16 C17 N4 0.4(5) . . . . ? C15 C16 C17 C18 179.2(5) . . . . ? C14 N4 C17 C16 0.0(5) . . . . ? C14 N4 C17 C18 -179.0(4) . . . . ? C16 C17 C18 C19 -102.8(6) . . . . ? N4 C17 C18 C19 75.8(5) . . . . ? C16 C17 C18 C40 16.5(7) . . . . ? N4 C17 C18 C40 -164.9(4) . . . . ? C16 C17 C18 C39 135.6(5) . . . . ? N4 C17 C18 C39 -45.7(6) . . . . ? C22 N5 C19 C20 -0.9(5) . . . . ? C22 N5 C19 C18 -176.8(4) . . . . ? C17 C18 C19 C20 127.1(5) . . . . ? C40 C18 C19 C20 7.7(7) . . . . ? C39 C18 C19 C20 -110.5(6) . . . . ? C17 C18 C19 N5 -58.2(6) . . . . ? C40 C18 C19 N5 -177.6(4) . . . . ? C39 C18 C19 N5 64.1(5) . . . . ? N5 C19 C20 C21 0.2(5) . . . . ? C18 C19 C20 C21 175.5(5) . . . . ? C19 C20 C21 C22 0.6(6) . . . . ? C20 C21 C22 N5 -1.1(5) . . . . ? C20 C21 C22 C23 -177.7(4) . . . . ? C19 N5 C22 C21 1.3(5) . . . . ? C19 N5 C22 C23 178.2(4) . . . . ? C26 N6 C23 C24 0.5(5) . . . . ? C26 N6 C23 C22 -173.2(4) . . . . ? C21 C22 C23 C24 -17.0(8) . . . . ? N5 C22 C23 C24 166.9(4) . . . . ? C21 C22 C23 N6 155.0(5) . . . . ? N5 C22 C23 N6 -21.2(7) . . . . ? N6 C23 C24 C25 -0.3(5) . . . . ? C22 C23 C24 C25 172.6(4) . . . . ? C23 C24 C25 C26 0.1(5) . . . . ? C24 C25 C26 N6 0.2(5) . . . . ? C24 C25 C26 C27 -175.7(5) . . . . ? C23 N6 C26 C25 -0.4(5) . . . . ? C23 N6 C26 C27 176.0(4) . . . . ? C25 C26 C27 C28 107.0(6) . . . . ? N6 C26 C27 C28 -68.4(5) . . . . ? C25 C26 C27 C41 -130.9(5) . . . . ? N6 C26 C27 C41 53.7(6) . . . . ? C25 C26 C27 C42 -10.7(7) . . . . ? N6 C26 C27 C42 173.9(4) . . . . ? C31 N7 C28 C29 -1.5(5) . . . . ? C31 N7 C28 C27 -178.1(4) . . . . ? C26 C27 C28 C29 -94.9(6) . . . . ? C41 C27 C28 C29 142.1(5) . . . . ? C42 C27 C28 C29 23.0(7) . . . . ? C26 C27 C28 N7 80.6(5) . . . . ? C41 C27 C28 N7 -42.4(6) . . . . ? C42 C27 C28 N7 -161.5(4) . . . . ? N7 C28 C29 C30 0.8(5) . . . . ? C27 C28 C29 C30 176.8(5) . . . . ? C28 C29 C30 C31 0.2(6) . . . . ? C29 C30 C31 N7 -1.1(5) . . . . ? C29 C30 C31 C32 -179.2(5) . . . . ? C28 N7 C31 C30 1.6(5) . . . . ? C28 N7 C31 C32 179.9(4) . . . . ? C35 N8 C32 C33 0.3(6) . . . . ? C35 N8 C32 C31 -178.3(4) . . . . ? C30 C31 C32 C33 -6.8(9) . . . . ? N7 C31 C32 C33 175.4(5) . . . . ? C30 C31 C32 N8 171.4(5) . . . . ? N7 C31 C32 N8 -6.4(7) . . . . ? N8 C32 C33 C34 0.0(6) . . . . ? C31 C32 C33 C34 178.5(5) . . . . ? C32 C33 C34 C35 -0.4(7) . . . . ? C33 C34 C35 N8 0.6(6) . . . . ? C33 C34 C35 C36 178.2(5) . . . . ? C32 N8 C35 C34 -0.6(6) . . . . ? C32 N8 C35 C36 -178.4(4) . . . . ? C2 C1 C36 C35 98.2(6) . . . . ? N1 C1 C36 C35 -80.3(5) . . . . ? C2 C1 C36 C44 -20.7(7) . . . . ? N1 C1 C36 C44 160.9(4) . . . . ? C2 C1 C36 C43 -139.7(5) . . . . ? N1 C1 C36 C43 41.9(6) . . . . ? C34 C35 C36 C1 -111.2(6) . . . . ? N8 C35 C36 C1 66.0(6) . . . . ? C34 C35 C36 C44 7.9(8) . . . . ? N8 C35 C36 C44 -174.9(4) . . . . ? C34 C35 C36 C43 125.9(6) . . . . ? N8 C35 C36 C43 -56.9(6) . . . . ? C7B N1B C1B C2B -53.3(7) . . . . ? C5BA N1B C1B C2B 30(2) . . . . ? C3BA N1B C1B C2B 150.5(9) . . . . ? C7BA N1B C1B C2B -99.3(9) . . . . ? C1BA N1B C1B C2B 16.0(9) . . . . ? C5B N1B C1B C2B 70.1(7) . . . . ? C3B N1B C1B C2B -173.2(5) . . . . ? C7B N1B C1B C1BA -69.3(9) . . . . ? C5BA N1B C1B C1BA 14(2) . . . . ? C3BA N1B C1B C1BA 134.6(11) . . . . ? C7BA N1B C1B C1BA -115.3(11) . . . . ? C5B N1B C1B C1BA 54.1(9) . . . . ? C3B N1B C1B C1BA 170.9(9) . . . . ? C7B N1B C1B C3BA 156.1(7) . . . . ? C5BA N1B C1B C3BA -121(2) . . . . ? C7BA N1B C1B C3BA 110.2(9) . . . . ? C1BA N1B C1B C3BA -134.6(10) . . . . ? C5B N1B C1B C3BA -80.4(7) . . . . ? C3B N1B C1B C3BA 36.3(7) . . . . ? C7B N1B C1B C7BA 46.0(8) . . . . ? C5BA N1B C1B C7BA 129(2) . . . . ? C3BA N1B C1B C7BA -110.2(9) . . . . ? C1BA N1B C1B C7BA 115.3(11) . . . . ? C5B N1B C1B C7BA 169.4(8) . . . . ? C3B N1B C1B C7BA -73.9(7) . . . . ? N1B C1B C1BA C2B 163.0(10) . . . . ? C3BA C1B C1BA C2B -158.2(8) . . . . ? C7BA C1B C1BA C2B 115.1(8) . . . . ? C2B C1B C1BA N1B -163.0(10) . . . . ? C3BA C1B C1BA N1B 38.8(7) . . . . ? C7BA C1B C1BA N1B -47.9(7) . . . . ? N1B C1B C1BA C5B -41.7(4) . . . . ? C2B C1B C1BA C5B 155.3(11) . . . . ? C3BA C1B C1BA C5B -2.9(10) . . . . ? C7BA C1B C1BA C5B -89.6(9) . . . . ? C1B N1B C1BA C2B -16.8(10) . . . . ? C7B N1B C1BA C2B 106.7(13) . . . . ? C5BA N1B C1BA C2B 167.8(12) . . . . ? C3BA N1B C1BA C2B -60.1(15) . . . . ? C7BA N1B C1BA C2B 44.2(15) . . . . ? C5B N1B C1BA C2B -142.6(15) . . . . ? C3B N1B C1BA C2B -57(4) . . . . ? C7B N1B C1BA C1B 123.5(6) . . . . ? C5BA N1B C1BA C1B -175.4(7) . . . . ? C3BA N1B C1BA C1B -43.2(9) . . . . ? C7BA N1B C1BA C1B 61.0(8) . . . . ? C5B N1B C1BA C1B -125.8(8) . . . . ? C3B N1B C1BA C1B -40(3) . . . . ? C1B N1B C1BA C5B 125.8(8) . . . . ? C7B N1B C1BA C5B -110.7(5) . . . . ? C5BA N1B C1BA C5B -49.6(7) . . . . ? C3BA N1B C1BA C5B 82.6(7) . . . . ? C7BA N1B C1BA C5B -173.2(6) . . . . ? C3B N1B C1BA C5B 86(3) . . . . ? N1B C1BA C2B C1B 16.4(9) . . . . ? C5B C1BA C2B C1B -50.4(13) . . . . ? N1B C1B C2B C1BA -16.7(9) . . . . ? C3BA C1B C2B C1BA 54.1(16) . . . . ? C7BA C1B C2B C1BA -77.4(10) . . . . ? C1B N1B C3B C4B -62.4(7) . . . . ? C7B N1B C3B C4B 170.8(6) . . . . ? C5BA N1B C3B C4B 110.2(7) . . . . ? C3BA N1B C3B C4B -22.6(8) . . . . ? C7BA N1B C3B C4B -129.5(8) . . . . ? C1BA N1B C3B C4B -26(3) . . . . ? C5B N1B C3B C4B 55.2(7) . . . . ? C1B N1B C3B C3BA -39.8(8) . . . . ? C7B N1B C3B C3BA -166.6(8) . . . . ? C5BA N1B C3B C3BA 132.8(8) . . . . ? C7BA N1B C3B C3BA -106.9(9) . . . . ? C1BA N1B C3B C3BA -4(3) . . . . ? C5B N1B C3B C3BA 77.8(8) . . . . ? C1B N1B C3B C7BA 67.1(6) . . . . ? C7B N1B C3B C7BA -59.7(7) . . . . ? C5BA N1B C3B C7BA -120.3(7) . . . . ? C3BA N1B C3B C7BA 106.9(9) . . . . ? C1BA N1B C3B C7BA 103(3) . . . . ? C5B N1B C3B C7BA -175.3(7) . . . . ? N1B C3B C3BA C4B -157.3(8) . . . . ? C7BA C3B C3BA C4B 156.1(7) . . . . ? C4B C3B C3BA N1B 157.3(8) . . . . ? C7BA C3B C3BA N1B -46.5(5) . . . . ? C4B C3B C3BA C1B -166.7(10) . . . . ? N1B C3B C3BA C1B 36.0(5) . . . . ? C7BA C3B C3BA C1B -10.5(8) . . . . ? C1B N1B C3BA C3B 138.2(8) . . . . ? C7B N1B C3BA C3B 37.7(18) . . . . ? C5BA N1B C3BA C3B -61.7(10) . . . . ? C7BA N1B C3BA C3B 73.7(9) . . . . ? C1BA N1B C3BA C3B 179.1(7) . . . . ? C5B N1B C3BA C3B -111.0(6) . . . . ? C1B N1B C3BA C4B 160.0(13) . . . . ? C7B N1B C3BA C4B 59(2) . . . . ? C5BA N1B C3BA C4B -40.0(15) . . . . ? C7BA N1B C3BA C4B 95.4(13) . . . . ? C1BA N1B C3BA C4B -159.2(10) . . . . ? C5B N1B C3BA C4B -89.2(10) . . . . ? C3B N1B C3BA C4B 21.7(8) . . . . ? C7B N1B C3BA C1B -100.5(16) . . . . ? C5BA N1B C3BA C1B 160.0(8) . . . . ? C7BA N1B C3BA C1B -64.5(9) . . . . ? C1BA N1B C3BA C1B 40.9(8) . . . . ? C5B N1B C3BA C1B 110.8(5) . . . . ? C3B N1B C3BA C1B -138.2(8) . . . . ? N1B C1B C3BA C3B -38.6(6) . . . . ? C2B C1B C3BA C3B -124.0(14) . . . . ? C1BA C1B C3BA C3B -79.0(11) . . . . ? C7BA C1B C3BA C3B 11.9(9) . . . . ? N1B C1B C3BA C4B -78(2) . . . . ? C2B C1B C3BA C4B -163(2) . . . . ? C1BA C1B C3BA C4B -118(3) . . . . ? C7BA C1B C3BA C4B -27(3) . . . . ? C2B C1B C3BA N1B -85.4(13) . . . . ? C1BA C1B C3BA N1B -40.4(8) . . . . ? C7BA C1B C3BA N1B 50.5(5) . . . . ? N1B C3B C4B C3BA 22.3(8) . . . . ? C7BA C3B C4B C3BA -36.0(10) . . . . ? N1B C3BA C4B C3B -22.7(8) . . . . ? C1B C3BA C4B C3B 45(2) . . . . ? C1B N1B C5B C6B 172.5(6) . . . . ? C7B N1B C5B C6B -59.1(8) . . . . ? C5BA N1B C5B C6B -22.3(9) . . . . ? C3BA N1B C5B C6B 109.3(7) . . . . ? C7BA N1B C5B C6B -98(4) . . . . ? C1BA N1B C5B C6B -139.7(9) . . . . ? C3B N1B C5B C6B 54.3(7) . . . . ? C1B N1B C5B C5BA -165.2(9) . . . . ? C7B N1B C5B C5BA -36.9(9) . . . . ? C3BA N1B C5B C5BA 131.5(9) . . . . ? C7BA N1B C5B C5BA -76(5) . . . . ? C1BA N1B C5B C5BA -117.5(11) . . . . ? C3B N1B C5B C5BA 76.6(9) . . . . ? C1B N1B C5B C1BA -47.8(7) . . . . ? C7B N1B C5B C1BA 80.6(7) . . . . ? C5BA N1B C5B C1BA 117.5(11) . . . . ? C3BA N1B C5B C1BA -111.0(7) . . . . ? C7BA N1B C5B C1BA 42(5) . . . . ? C3B N1B C5B C1BA -166.0(7) . . . . ? C2B C1BA C5B C6B 174.6(12) . . . . ? C1B C1BA C5B C6B 131.9(9) . . . . ? N1B C1BA C5B C6B 87.6(10) . . . . ? C2B C1BA C5B C5BA 137.3(16) . . . . ? C1B C1BA C5B C5BA 94.5(10) . . . . ? N1B C1BA C5B C5BA 50.3(7) . . . . ? C2B C1BA C5B N1B 86.9(14) . . . . ? C1B C1BA C5B N1B 44.2(5) . . . . ? N1B C5B C5BA C6B -157.4(9) . . . . ? C1BA C5B C5BA C6B 156.6(7) . . . . ? C6B C5B C5BA N1B 157.4(9) . . . . ? C1BA C5B C5BA N1B -46.0(6) . . . . ? C6B C5B C5BA C7B -166.9(13) . . . . ? N1B C5B C5BA C7B 35.7(6) . . . . ? C1BA C5B C5BA C7B -10.3(11) . . . . ? C1B N1B C5BA C5B 47(2) . . . . ? C7B N1B C5BA C5B 140.0(9) . . . . ? C3BA N1B C5BA C5B -64.1(11) . . . . ? C7BA N1B C5BA C5B 168.8(9) . . . . ? C1BA N1B C5BA C5B 59.0(9) . . . . ? C3B N1B C5BA C5B -111.6(6) . . . . ? C1B N1B C5BA C6B 69(3) . . . . ? C7B N1B C5BA C6B 161.7(16) . . . . ? C3BA N1B C5BA C6B -42.4(17) . . . . ? C7BA N1B C5BA C6B -169.5(12) . . . . ? C1BA N1B C5BA C6B 80.7(14) . . . . ? C5B N1B C5BA C6B 21.7(9) . . . . ? C3B N1B C5BA C6B -89.9(12) . . . . ? C1B N1B C5BA C7B -93.1(18) . . . . ? C3BA N1B C5BA C7B 155.9(7) . . . . ? C7BA N1B C5BA C7B 28.7(12) . . . . ? C1BA N1B C5BA C7B -81.0(9) . . . . ? C5B N1B C5BA C7B -140.0(9) . . . . ? C3B N1B C5BA C7B 108.4(6) . . . . ? N1B C5B C6B C5BA 22.0(9) . . . . ? C1BA C5B C6B C5BA -43.8(12) . . . . ? N1B C5BA C6B C5B -22.6(9) . . . . ? C7B C5BA C6B C5B 49(3) . . . . ? C1B N1B C7B C8B -47.9(8) . . . . ? C5BA N1B C7B C8B 153.9(11) . . . . ? C3BA N1B C7B C8B 42.0(19) . . . . ? C7BA N1B C7B C8B 1.7(10) . . . . ? C1BA N1B C7B C8B -102.0(7) . . . . ? C5B N1B C7B C8B -171.3(6) . . . . ? C3B N1B C7B C8B 74.1(7) . . . . ? C1B N1B C7B C5BA 158.2(9) . . . . ? C3BA N1B C7B C5BA -111.9(18) . . . . ? C7BA N1B C7B C5BA -152.2(12) . . . . ? C1BA N1B C7B C5BA 104.1(9) . . . . ? C5B N1B C7B C5BA 34.8(9) . . . . ? C3B N1B C7B C5BA -79.8(9) . . . . ? C1B N1B C7B C7BA -49.6(10) . . . . ? C5BA N1B C7B C7BA 152.2(12) . . . . ? C3BA N1B C7B C7BA 40.3(19) . . . . ? C1BA N1B C7B C7BA -103.7(10) . . . . ? C5B N1B C7B C7BA -173.0(10) . . . . ? C3B N1B C7B C7BA 72.4(9) . . . . ? C5B C5BA C7B C8B -118.5(18) . . . . ? C6B C5BA C7B C8B -162(3) . . . . ? N1B C5BA C7B C8B -81.1(16) . . . . ? C5B C5BA C7B N1B -37.3(7) . . . . ? C6B C5BA C7B N1B -81(3) . . . . ? C5B C5BA C7B C7BA -63.0(15) . . . . ? C6B C5BA C7B C7BA -107(3) . . . . ? N1B C5BA C7B C7BA -25.7(10) . . . . ? C1B N1B C7BA C8B 132.7(16) . . . . ? C7B N1B C7BA C8B -1.8(11) . . . . ? C5BA N1B C7BA C8B -30(2) . . . . ? C3BA N1B C7BA C8B -167.9(13) . . . . ? C1BA N1B C7BA C8B 79.8(15) . . . . ? C5B N1B C7BA C8B 40(6) . . . . ? C3B N1B C7BA C8B -113.6(15) . . . . ? C1B N1B C7BA C7B 134.4(7) . . . . ? C5BA N1B C7BA C7B -28.3(12) . . . . ? C3BA N1B C7BA C7B -166.1(6) . . . . ? C1BA N1B C7BA C7B 81.5(8) . . . . ? C5B N1B C7BA C7B 42(5) . . . . ? C3B N1B C7BA C7B -111.8(6) . . . . ? C7B N1B C7BA C1B -134.4(7) . . . . ? C5BA N1B C7BA C1B -162.8(9) . . . . ? C3BA N1B C7BA C1B 59.5(6) . . . . ? C1BA N1B C7BA C1B -52.9(7) . . . . ? C5B N1B C7BA C1B -93(4) . . . . ? C3B N1B C7BA C1B 113.8(5) . . . . ? C1B N1B C7BA C3B -113.8(5) . . . . ? C7B N1B C7BA C3B 111.8(6) . . . . ? C5BA N1B C7BA C3B 83.5(10) . . . . ? C3BA N1B C7BA C3B -54.3(5) . . . . ? C1BA N1B C7BA C3B -166.7(7) . . . . ? C5B N1B C7BA C3B 154(4) . . . . ? N1B C7B C7BA C8B 178.1(12) . . . . ? C5BA C7B C7BA C8B -156.2(10) . . . . ? C8B C7B C7BA N1B -178.1(12) . . . . ? C5BA C7B C7BA N1B 25.7(10) . . . . ? C8B C7B C7BA C1B -142.7(13) . . . . ? N1B C7B C7BA C1B 35.4(4) . . . . ? C5BA C7B C7BA C1B 61.1(13) . . . . ? C8B C7B C7BA C3B 136.5(10) . . . . ? N1B C7B C7BA C3B -45.3(3) . . . . ? C5BA C7B C7BA C3B -19.6(10) . . . . ? N1B C1B C7BA C8B -88.5(13) . . . . ? C2B C1B C7BA C8B 19.2(16) . . . . ? C1BA C1B C7BA C8B -36.0(15) . . . . ? C3BA C1B C7BA C8B -141.4(15) . . . . ? C2B C1B C7BA N1B 107.7(6) . . . . ? C1BA C1B C7BA N1B 52.6(6) . . . . ? C3BA C1B C7BA N1B -52.9(6) . . . . ? N1B C1B C7BA C7B -37.5(6) . . . . ? C2B C1B C7BA C7B 70.3(9) . . . . ? C1BA C1B C7BA C7B 15.1(9) . . . . ? C3BA C1B C7BA C7B -90.4(9) . . . . ? N1B C1B C7BA C3B 44.7(4) . . . . ? C2B C1B C7BA C3B 152.4(5) . . . . ? C1BA C1B C7BA C3B 97.2(6) . . . . ? C3BA C1B C7BA C3B -8.2(6) . . . . ? C4B C3B C7BA C8B -174.8(8) . . . . ? C3BA C3B C7BA C8B 153.7(11) . . . . ? N1B C3B C7BA C8B 96.6(10) . . . . ? C4B C3B C7BA N1B 88.6(8) . . . . ? C3BA C3B C7BA N1B 57.1(6) . . . . ? C4B C3B C7BA C7B 140.4(8) . . . . ? C3BA C3B C7BA C7B 108.9(8) . . . . ? N1B C3B C7BA C7B 51.9(5) . . . . ? C4B C3B C7BA C1B 40.7(10) . . . . ? C3BA C3B C7BA C1B 9.2(6) . . . . ? N1B C3B C7BA C1B -47.9(4) . . . . ? N1B C7BA C8B C7B 1.7(11) . . . . ? C1B C7BA C8B C7B 64.6(12) . . . . ? C3B C7BA C8B C7B -55.2(8) . . . . ? N1B C7B C8B C7BA -1.7(11) . . . . ? C5BA C7B C8B C7BA 67.1(19) . . . . ? C4' N1' C1' C2' 0.6(5) . . . . ? C4' N1' C1' C36' -175.0(4) . . . . ? N1' C1' C2' C3' -0.3(5) . . . . ? C36' C1' C2' C3' 174.8(5) . . . . ? C1' C2' C3' C4' -0.2(6) . . . . ? C2' C3' C4' N1' 0.6(5) . . . . ? C2' C3' C4' C5' 177.0(4) . . . . ? C1' N1' C4' C3' -0.8(5) . . . . ? C1' N1' C4' C5' -177.4(4) . . . . ? C8' N2' C5' C6' -0.1(5) . . . . ? C8' N2' C5' C4' 179.2(4) . . . . ? C3' C4' C5' C6' -2.3(8) . . . . ? N1' C4' C5' C6' 173.5(5) . . . . ? C3' C4' C5' N2' 178.5(4) . . . . ? N1' C4' C5' N2' -5.7(7) . . . . ? N2' C5' C6' C7' 0.1(5) . . . . ? C4' C5' C6' C7' -179.2(4) . . . . ? C5' C6' C7' C8' -0.1(6) . . . . ? C6' C7' C8' N2' 0.0(5) . . . . ? C6' C7' C8' C9' 175.2(5) . . . . ? C5' N2' C8' C7' 0.0(5) . . . . ? C5' N2' C8' C9' -175.6(4) . . . . ? C7' C8' C9' C10' -99.1(6) . . . . ? N2' C8' C9' C10' 75.4(5) . . . . ? C7' C8' C9' C38' 20.0(7) . . . . ? N2' C8' C9' C38' -165.5(4) . . . . ? C7' C8' C9' C37' 139.2(5) . . . . ? N2' C8' C9' C37' -46.4(6) . . . . ? C13' N3' C10' C11' 0.0(6) . . . . ? C13' N3' C10' C9' 177.4(4) . . . . ? C8' C9' C10' C11' 108.4(6) . . . . ? C38' C9' C10' C11' -10.5(8) . . . . ? C37' C9' C10' C11' -129.2(6) . . . . ? C8' C9' C10' N3' -68.1(5) . . . . ? C38' C9' C10' N3' 173.0(4) . . . . ? C37' C9' C10' N3' 54.2(6) . . . . ? N3' C10' C11' C12' -0.1(6) . . . . ? C9' C10' C11' C12' -177.0(5) . . . . ? C10' C11' C12' C13' 0.1(7) . . . . ? C10' N3' C13' C12' 0.0(6) . . . . ? C10' N3' C13' C14' -178.5(4) . . . . ? C11' C12' C13' N3' 0.0(6) . . . . ? C11' C12' C13' C14' 178.3(5) . . . . ? C17' N4' C14' C15' -0.8(6) . . . . ? C17' N4' C14' C13' 179.4(4) . . . . ? N3' C13' C14' C15' -177.8(5) . . . . ? C12' C13' C14' C15' 4.1(10) . . . . ? N3' C13' C14' N4' 2.0(7) . . . . ? C12' C13' C14' N4' -176.1(5) . . . . ? N4' C14' C15' C16' 0.2(6) . . . . ? C13' C14' C15' C16' -179.9(5) . . . . ? C14' C15' C16' C17' 0.3(7) . . . . ? C15' C16' C17' N4' -0.8(6) . . . . ? C15' C16' C17' C18' -179.7(5) . . . . ? C14' N4' C17' C16' 1.0(6) . . . . ? C14' N4' C17' C18' 180.0(4) . . . . ? C16' C17' C18' C19' 104.0(7) . . . . ? N4' C17' C18' C19' -74.7(6) . . . . ? C16' C17' C18' C40' -133.3(6) . . . . ? N4' C17' C18' C40' 47.9(6) . . . . ? C16' C17' C18' C39' -15.0(8) . . . . ? N4' C17' C18' C39' 166.3(4) . . . . ? C22' N5' C19' C20' 0.5(6) . . . . ? C22' N5' C19' C18' -177.2(4) . . . . ? C17' C18' C19' C20' -104.3(6) . . . . ? C40' C18' C19' C20' 134.1(6) . . . . ? C39' C18' C19' C20' 14.7(8) . . . . ? C17' C18' C19' N5' 72.7(6) . . . . ? C40' C18' C19' N5' -48.9(6) . . . . ? C39' C18' C19' N5' -168.3(4) . . . . ? N5' C19' C20' C21' -0.9(6) . . . . ? C18' C19' C20' C21' 176.5(5) . . . . ? C19' C20' C21' C22' 1.0(7) . . . . ? C20' C21' C22' N5' -0.6(6) . . . . ? C20' C21' C22' C23' -178.8(5) . . . . ? C19' N5' C22' C21' 0.0(5) . . . . ? C19' N5' C22' C23' 178.4(4) . . . . ? C26' N6' C23' C24' -0.6(6) . . . . ? C26' N6' C23' C22' -178.9(5) . . . . ? C21' C22' C23' C24' 1.1(10) . . . . ? N5' C22' C23' C24' -176.9(5) . . . . ? C21' C22' C23' N6' 178.9(5) . . . . ? N5' C22' C23' N6' 1.0(8) . . . . ? N6' C23' C24' C25' 0.2(6) . . . . ? C22' C23' C24' C25' 178.3(5) . . . . ? C23' C24' C25' C26' 0.3(7) . . . . ? C24' C25' C26' N6' -0.6(6) . . . . ? C24' C25' C26' C27' 176.8(6) . . . . ? C23' N6' C26' C25' 0.8(6) . . . . ? C23' N6' C26' C27' -177.0(5) . . . . ? C25' C26' C27' C28' -108.5(7) . . . . ? N6' C26' C27' C28' 68.6(6) . . . . ? C25' C26' C27' C41' 129.7(6) . . . . ? N6' C26' C27' C41' -53.2(6) . . . . ? C25' C26' C27' C42' 11.9(8) . . . . ? N6' C26' C27' C42' -171.0(4) . . . . ? C31' N7' C28' C29' -0.9(6) . . . . ? C31' N7' C28' C27' 177.7(4) . . . . ? C26' C27' C28' C29' 106.0(7) . . . . ? C41' C27' C28' C29' -133.0(6) . . . . ? C42' C27' C28' C29' -14.3(8) . . . . ? C26' C27' C28' N7' -72.2(6) . . . . ? C41' C27' C28' N7' 48.8(6) . . . . ? C42' C27' C28' N7' 167.5(4) . . . . ? N7' C28' C29' C30' 1.2(6) . . . . ? C27' C28' C29' C30' -177.2(5) . . . . ? C28' C29' C30' C31' -1.2(7) . . . . ? C28' N7' C31' C30' 0.2(6) . . . . ? C28' N7' C31' C32' 179.8(4) . . . . ? C29' C30' C31' N7' 0.6(6) . . . . ? C29' C30' C31' C32' -179.0(5) . . . . ? C35' N8' C32' C33' -0.4(5) . . . . ? C35' N8' C32' C31' 177.8(4) . . . . ? N7' C31' C32' C33' -164.7(5) . . . . ? C30' C31' C32' C33' 14.7(9) . . . . ? N7' C31' C32' N8' 17.5(7) . . . . ? C30' C31' C32' N8' -163.1(5) . . . . ? N8' C32' C33' C34' 0.7(5) . . . . ? C31' C32' C33' C34' -177.4(4) . . . . ? C32' C33' C34' C35' -0.7(5) . . . . ? C33' C34' C35' N8' 0.4(5) . . . . ? C33' C34' C35' C36' -173.7(4) . . . . ? C32' N8' C35' C34' 0.0(5) . . . . ? C32' N8' C35' C36' 174.9(4) . . . . ? C34' C35' C36' C1' 93.8(6) . . . . ? N8' C35' C36' C1' -79.7(5) . . . . ? C34' C35' C36' C44' -143.8(5) . . . . ? N8' C35' C36' C44' 42.7(6) . . . . ? C34' C35' C36' C43' -25.1(7) . . . . ? N8' C35' C36' C43' 161.4(4) . . . . ? C2' C1' C36' C35' -106.1(6) . . . . ? N1' C1' C36' C35' 68.4(5) . . . . ? C2' C1' C36' C44' 131.8(5) . . . . ? N1' C1' C36' C44' -53.7(6) . . . . ? C2' C1' C36' C43' 12.3(7) . . . . ? N1' C1' C36' C43' -173.2(4) . . . . ? C5A N1A C1A C2A 179.0(5) . . . . ? C3A N1A C1A C2A 59.0(6) . . . . ? C7A N1A C1A C2A -58.7(6) . . . . ? C5A N1A C3A C4A -60.7(6) . . . . ? C7A N1A C3A C4A 177.7(4) . . . . ? C1A N1A C3A C4A 56.1(6) . . . . ? C3A N1A C5A C6A -56.6(6) . . . . ? C7A N1A C5A C6A 60.9(6) . . . . ? C1A N1A C5A C6A -176.9(5) . . . . ? C5A N1A C7A C8A 60.7(7) . . . . ? C3A N1A C7A C8A -178.7(6) . . . . ? C1A N1A C7A C8A -57.6(7) . . . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1N Br1 0.90 2.62 3.492(4) 163.6 . N2 H2N Br1 0.90 2.61 3.511(4) 174.6 . N3 H3N Br1 0.90 2.62 3.511(4) 171.4 . N4 H4N Br1 0.90 2.60 3.493(4) 170.5 . N5 H5N Br1 0.90 2.72 3.558(4) 154.7 . N6 H6N Br1 0.90 2.65 3.542(4) 174.2 . N7 H7N Br1 0.90 2.73 3.608(3) 164.6 . N8 H8N Br1 0.90 2.66 3.552(3) 173.6 . N1' H1'N Br2 0.90 2.55 3.450(4) 172.9 . N2' H2'N Br2 0.90 2.54 3.430(3) 169.0 . N3' H3'N Br2 0.90 2.66 3.554(4) 177.2 . N4' H4'N Br2 0.90 2.64 3.536(4) 174.2 . N5' H5'N Br2 0.90 2.54 3.438(4) 175.0 . N6' H6'N Br2 0.90 2.55 3.448(4) 174.1 . N7' H7'N Br2 0.90 2.65 3.545(4) 175.8 . N8' H8'N Br2 0.90 2.73 3.583(4) 158.5 . _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.485 _refine_diff_density_min -0.567 _refine_diff_density_rms 0.087