# Supplementary Material (ESI) for Journal of Materials Chemistry # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full J.Mater.Chem. _journal_coden_cambridge 1145 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name 'Jixi Guo' 'Dianzeng Jia' _publ_contact_author_name 'Jixi Guo' _publ_contact_author_email jxguo1012@163.com data_1a _database_code_depnum_ccdc_archive 'CCDC 680802' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C29 H22 Cl N5 O2' _chemical_formula_weight 507.97 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 10.9816(2) _cell_length_b 18.0168(3) _cell_length_c 26.2966(6) _cell_angle_alpha 90.00 _cell_angle_beta 106.5860(10) _cell_angle_gamma 90.00 _cell_volume 4986.39(17) _cell_formula_units_Z 8 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 37635 _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 27.48 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.353 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2112 _exptl_absorpt_coefficient_mu 0.191 _exptl_absorpt_correction_type Emperical _exptl_absorpt_correction_T_min 0.9141 _exptl_absorpt_correction_T_max 0.9812 _exptl_absorpt_process_details ; Higashi, T. (1995). Program for Absorption Correction. Rigaku Corporation, Tokyo, Japan. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Rigaku R-axis Spider' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_decay_% 0 _diffrn_reflns_number 61422 _diffrn_reflns_av_R_equivalents 0.0569 _diffrn_reflns_av_sigmaI/netI 0.0370 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 25.50 _reflns_number_total 9279 _reflns_number_gt 6593 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_cell_refinement 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_data_reduction 'Rapid Auto Version 3.0 (Rigaku 2004)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL 5.1 (Bruker AXS, 2000)' _computing_publication_material 'SHELXTL 5.1 (Bruker AXS, 2000)' _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^)+(0.0886P)^2^+0.4249P] 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 0.0050(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 9279 _refine_ls_number_parameters 692 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0748 _refine_ls_R_factor_gt 0.0486 _refine_ls_wR_factor_ref 0.1548 _refine_ls_wR_factor_gt 0.1215 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cl1A Cl 0.54441(6) 0.33166(4) 0.83800(3) 0.0431(2) Uani 1 1 d . . . O1A O 0.31454(17) 0.40672(10) 0.49604(7) 0.0351(4) Uani 1 1 d D . . O2A O 0.05444(15) 0.59582(9) 0.51226(7) 0.0326(4) Uani 1 1 d . . . N1A N 0.23283(18) 0.28794(10) 0.49525(8) 0.0283(4) Uani 1 1 d . . . N2A N 0.18768(18) 0.23960(10) 0.52587(8) 0.0284(4) Uani 1 1 d . . . N3A N 0.23935(18) 0.47445(10) 0.60643(8) 0.0274(4) Uani 1 1 d . . . N4A N 0.16782(19) 0.49921(11) 0.55748(8) 0.0291(5) Uani 1 1 d D . . N5A N 0.1715(2) 0.61054(11) 0.59947(8) 0.0306(5) Uani 1 1 d D . . C1A C 0.2074(2) 0.31678(15) 0.40230(10) 0.0365(6) Uani 1 1 d . . . H1A H 0.1878 0.3668 0.4083 0.044 Uiso 1 1 calc R . . C2A C 0.2074(3) 0.29345(16) 0.35203(11) 0.0417(7) Uani 1 1 d . . . H2A H 0.1887 0.3279 0.3235 0.050 Uiso 1 1 calc R . . C3A C 0.2343(3) 0.22088(17) 0.34305(11) 0.0446(7) Uani 1 1 d . . . H3A H 0.2325 0.2051 0.3084 0.054 Uiso 1 1 calc R . . C4A C 0.2637(3) 0.17116(16) 0.38454(11) 0.0431(7) Uani 1 1 d . . . H4A H 0.2833 0.1212 0.3784 0.052 Uiso 1 1 calc R . . C5A C 0.2651(2) 0.19326(14) 0.43516(10) 0.0349(6) Uani 1 1 d . . . H5A H 0.2853 0.1588 0.4637 0.042 Uiso 1 1 calc R . . C6A C 0.2364(2) 0.26638(13) 0.44354(9) 0.0294(5) Uani 1 1 d . . . C7A C 0.2679(2) 0.35367(12) 0.52065(9) 0.0270(5) Uani 1 1 d . . . C8A C 0.2457(2) 0.34927(12) 0.56963(9) 0.0254(5) Uani 1 1 d . . . C9A C 0.1959(2) 0.27619(12) 0.57069(9) 0.0260(5) Uani 1 1 d . . . C10A C 0.1510(2) 0.24043(12) 0.61197(9) 0.0255(5) Uani 1 1 d . . . C11A C 0.1559(2) 0.16326(13) 0.61748(10) 0.0316(6) Uani 1 1 d . . . H11A H 0.1887 0.1341 0.5943 0.038 Uiso 1 1 calc R . . C12A C 0.1135(2) 0.12905(15) 0.65608(11) 0.0395(6) Uani 1 1 d . . . H12A H 0.1154 0.0765 0.6589 0.047 Uiso 1 1 calc R . . C13A C 0.0681(3) 0.17114(16) 0.69090(11) 0.0431(7) Uani 1 1 d . . . H13A H 0.0414 0.1477 0.7182 0.052 Uiso 1 1 calc R . . C14A C 0.0620(2) 0.24729(15) 0.68554(10) 0.0371(6) Uani 1 1 d . . . H14A H 0.0308 0.2763 0.7093 0.045 Uiso 1 1 calc R . . C15A C 0.1008(2) 0.28166(14) 0.64600(10) 0.0301(5) Uani 1 1 d . . . H15A H 0.0933 0.3340 0.6419 0.036 Uiso 1 1 calc R . . C16A C 0.2715(2) 0.40508(12) 0.61200(9) 0.0257(5) Uani 1 1 d . . . C17A C 0.3385(2) 0.38460(12) 0.66799(9) 0.0255(5) Uani 1 1 d . . . C18A C 0.4224(2) 0.32532(13) 0.67989(10) 0.0290(5) Uani 1 1 d . . . H18A H 0.4369 0.2963 0.6520 0.035 Uiso 1 1 calc R . . C19A C 0.4854(2) 0.30811(13) 0.73222(10) 0.0317(6) Uani 1 1 d . . . H19A H 0.5430 0.2675 0.7403 0.038 Uiso 1 1 calc R . . C20A C 0.4636(2) 0.35059(13) 0.77251(10) 0.0310(5) Uani 1 1 d . . . C21A C 0.3781(2) 0.40878(14) 0.76141(10) 0.0329(6) Uani 1 1 d . . . H21A H 0.3623 0.4371 0.7894 0.039 Uiso 1 1 calc R . . C22A C 0.3157(2) 0.42527(13) 0.70906(10) 0.0294(5) Uani 1 1 d . . . H22A H 0.2564 0.4650 0.7012 0.035 Uiso 1 1 calc R . . C23A C 0.1267(2) 0.57136(13) 0.55480(9) 0.0268(5) Uani 1 1 d . . . C24A C 0.1489(2) 0.68583(13) 0.61043(10) 0.0285(5) Uani 1 1 d . . . C25A C 0.0880(2) 0.73652(13) 0.57179(11) 0.0323(6) Uani 1 1 d . . . H25A H 0.0597 0.7222 0.5355 0.039 Uiso 1 1 calc R . . C26A C 0.0690(2) 0.80831(14) 0.58684(12) 0.0394(6) Uani 1 1 d . . . H26A H 0.0265 0.8431 0.5606 0.047 Uiso 1 1 calc R . . C27A C 0.1108(3) 0.83008(15) 0.63935(12) 0.0424(7) Uani 1 1 d . . . H27A H 0.0968 0.8794 0.6491 0.051 Uiso 1 1 calc R . . C28A C 0.1732(2) 0.77968(15) 0.67753(12) 0.0401(6) Uani 1 1 d . . . H28A H 0.2025 0.7944 0.7137 0.048 Uiso 1 1 calc R . . C29A C 0.1930(2) 0.70789(13) 0.66309(10) 0.0331(6) Uani 1 1 d . . . H29A H 0.2369 0.6735 0.6893 0.040 Uiso 1 1 calc R . . H1AO H 0.365(3) 0.4341(17) 0.5172(12) 0.085(13) Uiso 1 1 d D . . H4AN H 0.130(2) 0.4660(11) 0.5349(9) 0.041(8) Uiso 1 1 d D . . H5AN H 0.217(2) 0.5838(13) 0.6255(8) 0.043(8) Uiso 1 1 d D . . Cl1B Cl 0.19164(7) 1.02354(4) 0.51410(4) 0.0568(2) Uani 1 1 d . . . O1B O 0.11833(17) 0.56597(9) 0.42705(7) 0.0358(4) Uani 1 1 d D . . O2B O 0.48388(15) 0.49092(8) 0.55567(7) 0.0310(4) Uani 1 1 d . . . N1B N 0.15958(18) 0.61055(10) 0.35075(8) 0.0268(4) Uani 1 1 d . . . N2B N 0.22413(17) 0.66663(10) 0.33385(8) 0.0271(4) Uani 1 1 d . . . N3B N 0.35756(18) 0.66802(10) 0.51988(8) 0.0275(4) Uani 1 1 d . . . N4B N 0.38705(19) 0.59480(11) 0.51458(8) 0.0283(4) Uani 1 1 d D . . N5B N 0.48873(19) 0.59681(11) 0.60403(8) 0.0297(5) Uani 1 1 d D . . C1B C 0.0437(2) 0.49363(13) 0.32628(11) 0.0328(6) Uani 1 1 d . . . H1B H 0.0743 0.4764 0.3618 0.039 Uiso 1 1 calc R . . C2B C -0.0359(2) 0.44968(14) 0.28780(11) 0.0383(6) Uani 1 1 d . . . H2B H -0.0602 0.4021 0.2971 0.046 Uiso 1 1 calc R . . C3B C -0.0807(2) 0.47401(14) 0.23608(11) 0.0364(6) Uani 1 1 d . . . H3B H -0.1363 0.4437 0.2100 0.044 Uiso 1 1 calc R . . C4B C -0.0440(2) 0.54269(14) 0.22264(10) 0.0366(6) Uani 1 1 d . . . H4B H -0.0738 0.5595 0.1870 0.044 Uiso 1 1 calc R . . C5B C 0.0353(2) 0.58725(14) 0.26041(10) 0.0330(6) Uani 1 1 d . . . H5B H 0.0603 0.6344 0.2507 0.040 Uiso 1 1 calc R . . C6B C 0.0787(2) 0.56320(13) 0.31255(9) 0.0269(5) Uani 1 1 d . . . C7B C 0.1775(2) 0.61444(12) 0.40433(9) 0.0276(5) Uani 1 1 d . . . C8B C 0.2567(2) 0.67400(12) 0.42329(9) 0.0260(5) Uani 1 1 d . . . C9B C 0.2803(2) 0.70482(12) 0.37716(9) 0.0260(5) Uani 1 1 d . . . C10B C 0.3560(2) 0.77103(12) 0.37322(9) 0.0262(5) Uani 1 1 d . . . C11B C 0.3191(2) 0.81572(13) 0.32807(10) 0.0316(6) Uani 1 1 d . . . H11B H 0.2462 0.8028 0.3000 0.038 Uiso 1 1 calc R . . C12B C 0.3878(2) 0.87862(14) 0.32393(11) 0.0386(6) Uani 1 1 d . . . H12B H 0.3630 0.9083 0.2928 0.046 Uiso 1 1 calc R . . C13B C 0.4930(3) 0.89840(15) 0.36524(12) 0.0423(7) Uani 1 1 d . . . H13B H 0.5394 0.9421 0.3627 0.051 Uiso 1 1 calc R . . C14B C 0.5301(2) 0.85452(14) 0.40997(11) 0.0364(6) Uani 1 1 d . . . H14B H 0.6024 0.8679 0.4382 0.044 Uiso 1 1 calc R . . C15B C 0.4623(2) 0.79109(13) 0.41383(10) 0.0302(5) Uani 1 1 d . . . H15B H 0.4889 0.7609 0.4447 0.036 Uiso 1 1 calc R . . C16B C 0.2987(2) 0.70448(12) 0.47766(9) 0.0263(5) Uani 1 1 d . . . C17B C 0.2741(2) 0.78396(13) 0.48618(9) 0.0271(5) Uani 1 1 d . . . C18B C 0.1684(2) 0.81960(13) 0.45373(11) 0.0348(6) Uani 1 1 d . . . H18B H 0.1126 0.7933 0.4251 0.042 Uiso 1 1 calc R . . C19B C 0.1430(2) 0.89311(14) 0.46244(11) 0.0394(6) Uani 1 1 d . . . H19B H 0.0695 0.9168 0.4404 0.047 Uiso 1 1 calc R . . C20B C 0.2249(2) 0.93136(14) 0.50316(11) 0.0375(6) Uani 1 1 d . . . C21B C 0.3323(3) 0.89768(14) 0.53553(11) 0.0387(6) Uani 1 1 d . . . H21B H 0.3890 0.9248 0.5634 0.046 Uiso 1 1 calc R . . C22B C 0.3565(2) 0.82424(13) 0.52697(10) 0.0337(6) Uani 1 1 d . . . H22B H 0.4302 0.8009 0.5492 0.040 Uiso 1 1 calc R . . C23B C 0.4567(2) 0.55749(12) 0.55890(9) 0.0270(5) Uani 1 1 d . . . C24B C 0.5443(2) 0.57107(13) 0.65632(9) 0.0282(5) Uani 1 1 d . . . C25B C 0.5923(2) 0.49993(14) 0.66837(10) 0.0324(6) Uani 1 1 d . . . H25B H 0.5906 0.4654 0.6409 0.039 Uiso 1 1 calc R . . C26B C 0.6428(2) 0.47987(14) 0.72121(10) 0.0336(6) Uani 1 1 d . . . H26B H 0.6749 0.4311 0.7298 0.040 Uiso 1 1 calc R . . C27B C 0.6469(2) 0.52968(15) 0.76137(11) 0.0396(6) Uani 1 1 d . . . H27B H 0.6803 0.5150 0.7974 0.047 Uiso 1 1 calc R . . C28B C 0.6023(3) 0.60107(16) 0.74915(10) 0.0415(6) Uani 1 1 d . . . H28B H 0.6075 0.6360 0.7767 0.050 Uiso 1 1 calc R . . C29B C 0.5501(2) 0.62167(14) 0.69672(10) 0.0354(6) Uani 1 1 d . . . H29B H 0.5181 0.6705 0.6884 0.043 Uiso 1 1 calc R . . H1BO H 0.107(4) 0.5772(19) 0.4558(8) 0.078(12) Uiso 1 1 d D . . H4BN H 0.380(3) 0.5762(15) 0.4833(6) 0.052(9) Uiso 1 1 d D . . H5BN H 0.465(2) 0.6428(7) 0.6000(10) 0.029(7) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1A 0.0414(4) 0.0568(4) 0.0280(4) 0.0013(3) 0.0048(3) 0.0081(3) O1A 0.0461(10) 0.0336(10) 0.0279(10) -0.0037(8) 0.0145(8) -0.0126(8) O2A 0.0368(9) 0.0325(9) 0.0267(10) 0.0004(7) 0.0060(8) 0.0001(8) N1A 0.0354(11) 0.0253(10) 0.0255(11) -0.0038(8) 0.0110(9) -0.0030(9) N2A 0.0337(11) 0.0260(10) 0.0252(11) 0.0009(8) 0.0079(9) -0.0034(8) N3A 0.0294(10) 0.0289(11) 0.0237(11) 0.0010(8) 0.0073(8) 0.0010(8) N4A 0.0369(11) 0.0252(10) 0.0245(11) -0.0010(9) 0.0075(9) -0.0005(9) N5A 0.0379(11) 0.0267(11) 0.0255(12) -0.0008(9) 0.0061(9) 0.0021(9) C1A 0.0431(14) 0.0381(14) 0.0303(15) -0.0034(11) 0.0138(12) -0.0014(12) C2A 0.0453(15) 0.0534(17) 0.0282(15) -0.0012(13) 0.0133(12) -0.0033(13) C3A 0.0398(15) 0.0612(19) 0.0346(16) -0.0147(14) 0.0135(12) -0.0024(14) C4A 0.0467(16) 0.0419(16) 0.0406(17) -0.0130(13) 0.0125(13) 0.0035(13) C5A 0.0396(14) 0.0330(13) 0.0314(14) -0.0057(11) 0.0092(11) -0.0006(11) C6A 0.0295(12) 0.0350(13) 0.0252(13) -0.0062(10) 0.0103(10) -0.0041(10) C7A 0.0279(12) 0.0244(12) 0.0287(13) 0.0014(10) 0.0084(10) -0.0006(10) C8A 0.0279(11) 0.0252(12) 0.0241(13) -0.0016(9) 0.0091(10) -0.0005(9) C9A 0.0261(11) 0.0264(12) 0.0247(13) -0.0020(10) 0.0058(10) 0.0010(10) C10A 0.0243(11) 0.0270(12) 0.0227(12) -0.0009(9) 0.0025(9) -0.0023(9) C11A 0.0283(12) 0.0303(13) 0.0332(14) 0.0021(11) 0.0040(10) -0.0002(10) C12A 0.0406(14) 0.0334(14) 0.0419(16) 0.0095(12) 0.0077(13) -0.0040(12) C13A 0.0447(15) 0.0495(17) 0.0347(16) 0.0108(13) 0.0104(13) -0.0067(13) C14A 0.0360(14) 0.0471(16) 0.0293(14) -0.0024(12) 0.0109(12) -0.0034(12) C15A 0.0291(12) 0.0301(13) 0.0317(14) 0.0002(10) 0.0095(11) -0.0019(10) C16A 0.0277(12) 0.0240(11) 0.0274(13) -0.0016(10) 0.0113(10) -0.0015(10) C17A 0.0241(11) 0.0269(12) 0.0253(12) -0.0016(10) 0.0069(10) -0.0032(10) C18A 0.0301(12) 0.0285(12) 0.0304(14) -0.0039(10) 0.0116(11) -0.0005(10) C19A 0.0306(12) 0.0288(12) 0.0340(15) -0.0012(11) 0.0062(11) 0.0036(10) C20A 0.0310(12) 0.0355(13) 0.0271(13) -0.0016(11) 0.0089(10) -0.0026(11) C21A 0.0374(13) 0.0361(14) 0.0282(14) -0.0030(11) 0.0143(11) -0.0009(11) C22A 0.0346(13) 0.0268(12) 0.0276(14) -0.0013(10) 0.0100(11) 0.0029(10) C23A 0.0287(12) 0.0281(12) 0.0249(13) 0.0003(10) 0.0094(10) -0.0014(10) C24A 0.0283(12) 0.0265(12) 0.0334(14) -0.0045(10) 0.0131(11) -0.0027(10) C25A 0.0320(12) 0.0300(13) 0.0342(14) 0.0003(11) 0.0083(11) 0.0019(10) C26A 0.0363(14) 0.0315(13) 0.0522(18) 0.0024(13) 0.0156(13) 0.0029(11) C27A 0.0421(15) 0.0298(14) 0.058(2) -0.0085(13) 0.0192(14) 0.0017(12) C28A 0.0386(14) 0.0381(15) 0.0449(17) -0.0110(13) 0.0137(13) -0.0033(12) C29A 0.0315(12) 0.0317(13) 0.0366(15) -0.0065(11) 0.0106(11) 0.0002(11) Cl1B 0.0582(5) 0.0301(4) 0.0743(6) -0.0167(3) 0.0063(4) 0.0014(3) O1B 0.0509(11) 0.0326(9) 0.0273(10) -0.0029(8) 0.0166(9) -0.0148(8) O2B 0.0382(9) 0.0250(9) 0.0300(10) -0.0006(7) 0.0101(8) 0.0002(7) N1B 0.0307(10) 0.0245(10) 0.0237(11) -0.0024(8) 0.0051(8) -0.0058(8) N2B 0.0297(10) 0.0245(10) 0.0276(11) -0.0001(8) 0.0089(9) -0.0035(8) N3B 0.0303(10) 0.0249(10) 0.0261(11) -0.0026(8) 0.0065(9) -0.0003(8) N4B 0.0347(11) 0.0266(10) 0.0216(11) -0.0013(9) 0.0050(9) 0.0014(9) N5B 0.0399(11) 0.0233(10) 0.0246(11) -0.0011(9) 0.0071(9) 0.0025(9) C1B 0.0393(13) 0.0273(12) 0.0335(14) -0.0019(11) 0.0128(11) -0.0003(11) C2B 0.0401(14) 0.0288(13) 0.0486(17) -0.0103(12) 0.0168(13) -0.0075(11) C3B 0.0290(12) 0.0366(14) 0.0412(16) -0.0158(12) 0.0064(11) -0.0056(11) C4B 0.0356(13) 0.0422(15) 0.0284(14) -0.0094(11) 0.0034(11) -0.0002(12) C5B 0.0363(13) 0.0307(13) 0.0300(14) -0.0014(11) 0.0064(11) -0.0020(11) C6B 0.0285(12) 0.0277(12) 0.0256(13) -0.0054(10) 0.0092(10) -0.0018(10) C7B 0.0318(12) 0.0276(12) 0.0231(13) -0.0003(10) 0.0076(10) -0.0014(10) C8B 0.0288(12) 0.0246(12) 0.0241(13) -0.0002(9) 0.0066(10) -0.0022(10) C9B 0.0265(11) 0.0240(12) 0.0263(13) -0.0022(10) 0.0058(10) 0.0010(10) C10B 0.0274(11) 0.0241(12) 0.0298(13) -0.0008(10) 0.0124(10) -0.0007(10) C11B 0.0315(13) 0.0319(13) 0.0308(14) 0.0009(11) 0.0079(11) -0.0002(10) C12B 0.0392(14) 0.0346(14) 0.0428(16) 0.0089(12) 0.0133(12) -0.0025(12) C13B 0.0405(15) 0.0331(14) 0.0560(19) -0.0053(13) 0.0179(14) -0.0130(12) C14B 0.0310(13) 0.0400(15) 0.0369(15) -0.0069(12) 0.0077(11) -0.0087(11) C15B 0.0286(12) 0.0328(13) 0.0294(14) -0.0039(10) 0.0084(10) -0.0015(10) C16B 0.0265(11) 0.0273(12) 0.0255(13) -0.0009(10) 0.0082(10) -0.0020(10) C17B 0.0289(12) 0.0272(12) 0.0261(13) -0.0024(10) 0.0090(10) -0.0021(10) C18B 0.0335(13) 0.0304(13) 0.0377(15) -0.0060(11) 0.0055(11) -0.0030(11) C19B 0.0333(13) 0.0327(14) 0.0455(17) -0.0081(12) 0.0008(12) 0.0018(11) C20B 0.0421(15) 0.0292(13) 0.0415(16) -0.0051(11) 0.0123(13) -0.0024(11) C21B 0.0450(15) 0.0329(14) 0.0345(15) -0.0084(11) 0.0056(12) -0.0059(12) C22B 0.0386(14) 0.0331(13) 0.0257(14) -0.0023(11) 0.0031(11) -0.0004(11) C23B 0.0304(12) 0.0263(12) 0.0266(13) -0.0018(10) 0.0117(10) -0.0042(10) C24B 0.0270(12) 0.0330(13) 0.0235(13) -0.0005(10) 0.0053(10) -0.0019(10) C25B 0.0320(12) 0.0323(13) 0.0319(14) -0.0017(11) 0.0077(11) -0.0009(11) C26B 0.0294(12) 0.0354(14) 0.0336(15) 0.0054(11) 0.0052(11) -0.0013(11) C27B 0.0409(14) 0.0485(16) 0.0274(14) 0.0015(12) 0.0064(12) 0.0006(13) C28B 0.0490(16) 0.0480(16) 0.0263(15) -0.0069(12) 0.0089(12) 0.0013(13) C29B 0.0413(14) 0.0331(13) 0.0306(14) -0.0021(11) 0.0081(11) 0.0029(11) _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 Cl1A C20A 1.731(3) . ? O1A C7A 1.336(3) . ? O1A H1AO 0.830(10) . ? O2A C23A 1.252(3) . ? N1A C7A 1.360(3) . ? N1A N2A 1.371(3) . ? N1A C6A 1.426(3) . ? N2A C9A 1.331(3) . ? N3A C16A 1.295(3) . ? N3A N4A 1.377(3) . ? N4A C23A 1.371(3) . ? N4A H4AN 0.862(10) . ? N5A C23A 1.338(3) . ? N5A C24A 1.423(3) . ? N5A H5AN 0.867(10) . ? C1A C6A 1.380(3) . ? C1A C2A 1.387(4) . ? C1A H1A 0.9500 . ? C2A C3A 1.375(4) . ? C2A H2A 0.9500 . ? C3A C4A 1.377(4) . ? C3A H3A 0.9500 . ? C4A C5A 1.385(4) . ? C4A H4A 0.9500 . ? C5A C6A 1.387(3) . ? C5A H5A 0.9500 . ? C7A C8A 1.380(3) . ? C8A C9A 1.429(3) . ? C8A C16A 1.467(3) . ? C9A C10A 1.463(3) . ? C10A C15A 1.392(3) . ? C10A C11A 1.397(3) . ? C11A C12A 1.377(4) . ? C11A H11A 0.9500 . ? C12A C13A 1.387(4) . ? C12A H12A 0.9500 . ? C13A C14A 1.379(4) . ? C13A H13A 0.9500 . ? C14A C15A 1.378(3) . ? C14A H14A 0.9500 . ? C15A H15A 0.9500 . ? C16A C17A 1.492(3) . ? C17A C22A 1.386(3) . ? C17A C18A 1.387(3) . ? C18A C19A 1.387(3) . ? C18A H18A 0.9500 . ? C19A C20A 1.382(3) . ? C19A H19A 0.9500 . ? C20A C21A 1.382(3) . ? C21A C22A 1.384(3) . ? C21A H21A 0.9500 . ? C22A H22A 0.9500 . ? C24A C25A 1.388(3) . ? C24A C29A 1.388(3) . ? C25A C26A 1.386(3) . ? C25A H25A 0.9500 . ? C26A C27A 1.382(4) . ? C26A H26A 0.9500 . ? C27A C28A 1.382(4) . ? C27A H27A 0.9500 . ? C28A C29A 1.383(3) . ? C28A H28A 0.9500 . ? C29A H29A 0.9500 . ? Cl1B C20B 1.742(3) . ? O1B C7B 1.328(3) . ? O1B H1BO 0.827(10) . ? O2B C23B 1.244(3) . ? N1B C7B 1.368(3) . ? N1B N2B 1.379(3) . ? N1B C6B 1.420(3) . ? N2B C9B 1.323(3) . ? N3B C16B 1.293(3) . ? N3B N4B 1.375(3) . ? N4B C23B 1.373(3) . ? N4B H4BN 0.870(10) . ? N5B C23B 1.340(3) . ? N5B C24B 1.414(3) . ? N5B H5BN 0.867(10) . ? C1B C2B 1.382(4) . ? C1B C6B 1.389(3) . ? C1B H1B 0.9500 . ? C2B C3B 1.379(4) . ? C2B H2B 0.9500 . ? C3B C4B 1.378(4) . ? C3B H3B 0.9500 . ? C4B C5B 1.377(3) . ? C4B H4B 0.9500 . ? C5B C6B 1.386(3) . ? C5B H5B 0.9500 . ? C7B C8B 1.382(3) . ? C8B C9B 1.423(3) . ? C8B C16B 1.477(3) . ? C9B C10B 1.475(3) . ? C10B C15B 1.386(3) . ? C10B C11B 1.396(3) . ? C11B C12B 1.383(3) . ? C11B H11B 0.9500 . ? C12B C13B 1.387(4) . ? C12B H12B 0.9500 . ? C13B C14B 1.379(4) . ? C13B H13B 0.9500 . ? C14B C15B 1.384(3) . ? C14B H14B 0.9500 . ? C15B H15B 0.9500 . ? C16B C17B 1.486(3) . ? C17B C18B 1.387(3) . ? C17B C22B 1.393(3) . ? C18B C19B 1.386(3) . ? C18B H18B 0.9500 . ? C19B C20B 1.372(4) . ? C19B H19B 0.9500 . ? C20B C21B 1.382(4) . ? C21B C22B 1.381(3) . ? C21B H21B 0.9500 . ? C22B H22B 0.9500 . ? C24B C25B 1.388(3) . ? C24B C29B 1.388(3) . ? C25B C26B 1.389(3) . ? C25B H25B 0.9500 . ? C26B C27B 1.377(4) . ? C26B H26B 0.9500 . ? C27B C28B 1.381(4) . ? C27B H27B 0.9500 . ? C28B C29B 1.384(4) . ? C28B H28B 0.9500 . ? C29B H29B 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C7A O1A H1AO 112(3) . . ? C7A N1A N2A 111.33(19) . . ? C7A N1A C6A 128.7(2) . . ? N2A N1A C6A 120.00(18) . . ? C9A N2A N1A 105.13(18) . . ? C16A N3A N4A 118.85(19) . . ? C23A N4A N3A 116.55(19) . . ? C23A N4A H4AN 122.2(18) . . ? N3A N4A H4AN 117.1(18) . . ? C23A N5A C24A 129.7(2) . . ? C23A N5A H5AN 112.5(19) . . ? C24A N5A H5AN 117.6(19) . . ? C6A C1A C2A 119.1(2) . . ? C6A C1A H1A 120.4 . . ? C2A C1A H1A 120.4 . . ? C3A C2A C1A 120.7(3) . . ? C3A C2A H2A 119.7 . . ? C1A C2A H2A 119.7 . . ? C2A C3A C4A 119.7(3) . . ? C2A C3A H3A 120.1 . . ? C4A C3A H3A 120.1 . . ? C3A C4A C5A 120.7(3) . . ? C3A C4A H4A 119.7 . . ? C5A C4A H4A 119.7 . . ? C4A C5A C6A 119.0(2) . . ? C4A C5A H5A 120.5 . . ? C6A C5A H5A 120.5 . . ? C1A C6A C5A 120.8(2) . . ? C1A C6A N1A 120.5(2) . . ? C5A C6A N1A 118.7(2) . . ? O1A C7A N1A 118.6(2) . . ? O1A C7A C8A 133.5(2) . . ? N1A C7A C8A 107.91(19) . . ? C7A C8A C9A 104.00(19) . . ? C7A C8A C16A 128.5(2) . . ? C9A C8A C16A 127.5(2) . . ? N2A C9A C8A 111.6(2) . . ? N2A C9A C10A 119.1(2) . . ? C8A C9A C10A 129.2(2) . . ? C15A C10A C11A 118.3(2) . . ? C15A C10A C9A 121.4(2) . . ? C11A C10A C9A 120.3(2) . . ? C12A C11A C10A 120.7(2) . . ? C12A C11A H11A 119.6 . . ? C10A C11A H11A 119.6 . . ? C11A C12A C13A 120.2(3) . . ? C11A C12A H12A 119.9 . . ? C13A C12A H12A 119.9 . . ? C14A C13A C12A 119.5(2) . . ? C14A C13A H13A 120.2 . . ? C12A C13A H13A 120.2 . . ? C15A C14A C13A 120.5(3) . . ? C15A C14A H14A 119.7 . . ? C13A C14A H14A 119.7 . . ? C14A C15A C10A 120.7(2) . . ? C14A C15A H15A 119.7 . . ? C10A C15A H15A 119.7 . . ? N3A C16A C8A 126.0(2) . . ? N3A C16A C17A 113.1(2) . . ? C8A C16A C17A 120.91(19) . . ? C22A C17A C18A 119.2(2) . . ? C22A C17A C16A 119.3(2) . . ? C18A C17A C16A 121.5(2) . . ? C17A C18A C19A 120.5(2) . . ? C17A C18A H18A 119.8 . . ? C19A C18A H18A 119.8 . . ? C20A C19A C18A 119.3(2) . . ? C20A C19A H19A 120.3 . . ? C18A C19A H19A 120.3 . . ? C21A C20A C19A 120.9(2) . . ? C21A C20A Cl1A 118.96(19) . . ? C19A C20A Cl1A 120.10(19) . . ? C20A C21A C22A 119.1(2) . . ? C20A C21A H21A 120.4 . . ? C22A C21A H21A 120.4 . . ? C21A C22A C17A 120.9(2) . . ? C21A C22A H22A 119.6 . . ? C17A C22A H22A 119.6 . . ? O2A C23A N5A 125.4(2) . . ? O2A C23A N4A 119.7(2) . . ? N5A C23A N4A 114.9(2) . . ? C25A C24A C29A 120.0(2) . . ? C25A C24A N5A 123.7(2) . . ? C29A C24A N5A 116.3(2) . . ? C26A C25A C24A 119.0(2) . . ? C26A C25A H25A 120.5 . . ? C24A C25A H25A 120.5 . . ? C27A C26A C25A 121.1(3) . . ? C27A C26A H26A 119.5 . . ? C25A C26A H26A 119.5 . . ? C28A C27A C26A 119.6(2) . . ? C28A C27A H27A 120.2 . . ? C26A C27A H27A 120.2 . . ? C27A C28A C29A 120.0(3) . . ? C27A C28A H28A 120.0 . . ? C29A C28A H28A 120.0 . . ? C28A C29A C24A 120.3(2) . . ? C28A C29A H29A 119.9 . . ? C24A C29A H29A 119.9 . . ? C7B O1B H1BO 118(3) . . ? C7B N1B N2B 111.02(18) . . ? C7B N1B C6B 129.54(19) . . ? N2B N1B C6B 119.17(19) . . ? C9B N2B N1B 105.06(18) . . ? C16B N3B N4B 118.35(19) . . ? C23B N4B N3B 118.29(19) . . ? C23B N4B H4BN 120(2) . . ? N3B N4B H4BN 120(2) . . ? C23B N5B C24B 128.3(2) . . ? C23B N5B H5BN 113.7(17) . . ? C24B N5B H5BN 117.7(17) . . ? C2B C1B C6B 119.4(2) . . ? C2B C1B H1B 120.3 . . ? C6B C1B H1B 120.3 . . ? C3B C2B C1B 120.9(2) . . ? C3B C2B H2B 119.6 . . ? C1B C2B H2B 119.6 . . ? C4B C3B C2B 119.4(2) . . ? C4B C3B H3B 120.3 . . ? C2B C3B H3B 120.3 . . ? C5B C4B C3B 120.6(3) . . ? C5B C4B H4B 119.7 . . ? C3B C4B H4B 119.7 . . ? C4B C5B C6B 119.9(2) . . ? C4B C5B H5B 120.0 . . ? C6B C5B H5B 120.0 . . ? C5B C6B C1B 119.8(2) . . ? C5B C6B N1B 118.8(2) . . ? C1B C6B N1B 121.5(2) . . ? O1B C7B N1B 119.0(2) . . ? O1B C7B C8B 133.4(2) . . ? N1B C7B C8B 107.58(19) . . ? C7B C8B C9B 104.1(2) . . ? C7B C8B C16B 128.9(2) . . ? C9B C8B C16B 126.7(2) . . ? N2B C9B C8B 112.17(19) . . ? N2B C9B C10B 119.6(2) . . ? C8B C9B C10B 128.2(2) . . ? C15B C10B C11B 118.8(2) . . ? C15B C10B C9B 121.6(2) . . ? C11B C10B C9B 119.6(2) . . ? C12B C11B C10B 120.5(2) . . ? C12B C11B H11B 119.8 . . ? C10B C11B H11B 119.8 . . ? C11B C12B C13B 120.0(3) . . ? C11B C12B H12B 120.0 . . ? C13B C12B H12B 120.0 . . ? C14B C13B C12B 119.9(2) . . ? C14B C13B H13B 120.1 . . ? C12B C13B H13B 120.1 . . ? C13B C14B C15B 120.1(2) . . ? C13B C14B H14B 119.9 . . ? C15B C14B H14B 119.9 . . ? C14B C15B C10B 120.7(2) . . ? C14B C15B H15B 119.6 . . ? C10B C15B H15B 119.6 . . ? N3B C16B C8B 125.7(2) . . ? N3B C16B C17B 115.3(2) . . ? C8B C16B C17B 119.0(2) . . ? C18B C17B C22B 118.6(2) . . ? C18B C17B C16B 120.6(2) . . ? C22B C17B C16B 120.8(2) . . ? C19B C18B C17B 120.9(2) . . ? C19B C18B H18B 119.6 . . ? C17B C18B H18B 119.6 . . ? C20B C19B C18B 119.4(2) . . ? C20B C19B H19B 120.3 . . ? C18B C19B H19B 120.3 . . ? C19B C20B C21B 121.0(2) . . ? C19B C20B Cl1B 119.1(2) . . ? C21B C20B Cl1B 119.9(2) . . ? C22B C21B C20B 119.4(2) . . ? C22B C21B H21B 120.3 . . ? C20B C21B H21B 120.3 . . ? C21B C22B C17B 120.8(2) . . ? C21B C22B H22B 119.6 . . ? C17B C22B H22B 119.6 . . ? O2B C23B N5B 124.2(2) . . ? O2B C23B N4B 120.0(2) . . ? N5B C23B N4B 115.8(2) . . ? C25B C24B C29B 120.1(2) . . ? C25B C24B N5B 123.7(2) . . ? C29B C24B N5B 116.2(2) . . ? C24B C25B C26B 119.1(2) . . ? C24B C25B H25B 120.5 . . ? C26B C25B H25B 120.5 . . ? C27B C26B C25B 120.9(2) . . ? C27B C26B H26B 119.5 . . ? C25B C26B H26B 119.5 . . ? C26B C27B C28B 119.8(3) . . ? C26B C27B H27B 120.1 . . ? C28B C27B H27B 120.1 . . ? C27B C28B C29B 120.0(2) . . ? C27B C28B H28B 120.0 . . ? C29B C28B H28B 120.0 . . ? C28B C29B C24B 120.1(2) . . ? C28B C29B H29B 119.9 . . ? C24B C29B H29B 119.9 . . ? 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 C7A N1A N2A C9A -0.3(2) . . . . ? C6A N1A N2A C9A -179.44(19) . . . . ? C16A N3A N4A C23A 174.3(2) . . . . ? C6A C1A C2A C3A 0.8(4) . . . . ? C1A C2A C3A C4A -1.2(4) . . . . ? C2A C3A C4A C5A 0.8(4) . . . . ? C3A C4A C5A C6A -0.1(4) . . . . ? C2A C1A C6A C5A -0.1(4) . . . . ? C2A C1A C6A N1A -177.8(2) . . . . ? C4A C5A C6A C1A -0.3(4) . . . . ? C4A C5A C6A N1A 177.4(2) . . . . ? C7A N1A C6A C1A -37.4(4) . . . . ? N2A N1A C6A C1A 141.6(2) . . . . ? C7A N1A C6A C5A 144.9(2) . . . . ? N2A N1A C6A C5A -36.2(3) . . . . ? N2A N1A C7A O1A 179.72(19) . . . . ? C6A N1A C7A O1A -1.2(4) . . . . ? N2A N1A C7A C8A 0.0(3) . . . . ? C6A N1A C7A C8A 179.1(2) . . . . ? O1A C7A C8A C9A -179.4(2) . . . . ? N1A C7A C8A C9A 0.3(2) . . . . ? O1A C7A C8A C16A -1.6(4) . . . . ? N1A C7A C8A C16A 178.1(2) . . . . ? N1A N2A C9A C8A 0.5(2) . . . . ? N1A N2A C9A C10A 178.21(19) . . . . ? C7A C8A C9A N2A -0.5(3) . . . . ? C16A C8A C9A N2A -178.3(2) . . . . ? C7A C8A C9A C10A -177.9(2) . . . . ? C16A C8A C9A C10A 4.2(4) . . . . ? N2A C9A C10A C15A -149.3(2) . . . . ? C8A C9A C10A C15A 28.0(4) . . . . ? N2A C9A C10A C11A 29.6(3) . . . . ? C8A C9A C10A C11A -153.1(2) . . . . ? C15A C10A C11A C12A -0.8(3) . . . . ? C9A C10A C11A C12A -179.8(2) . . . . ? C10A C11A C12A C13A -1.5(4) . . . . ? C11A C12A C13A C14A 2.0(4) . . . . ? C12A C13A C14A C15A -0.1(4) . . . . ? C13A C14A C15A C10A -2.3(4) . . . . ? C11A C10A C15A C14A 2.7(3) . . . . ? C9A C10A C15A C14A -178.4(2) . . . . ? N4A N3A C16A C8A 4.2(3) . . . . ? N4A N3A C16A C17A -174.82(18) . . . . ? C7A C8A C16A N3A 49.4(4) . . . . ? C9A C8A C16A N3A -133.3(3) . . . . ? C7A C8A C16A C17A -131.7(2) . . . . ? C9A C8A C16A C17A 45.7(3) . . . . ? N3A C16A C17A C22A 26.5(3) . . . . ? C8A C16A C17A C22A -152.6(2) . . . . ? N3A C16A C17A C18A -154.1(2) . . . . ? C8A C16A C17A C18A 26.8(3) . . . . ? C22A C17A C18A C19A -1.7(3) . . . . ? C16A C17A C18A C19A 178.8(2) . . . . ? C17A C18A C19A C20A 0.1(4) . . . . ? C18A C19A C20A C21A 1.4(4) . . . . ? C18A C19A C20A Cl1A -178.25(18) . . . . ? C19A C20A C21A C22A -1.3(4) . . . . ? Cl1A C20A C21A C22A 178.38(19) . . . . ? C20A C21A C22A C17A -0.4(4) . . . . ? C18A C17A C22A C21A 1.9(3) . . . . ? C16A C17A C22A C21A -178.7(2) . . . . ? C24A N5A C23A O2A 1.2(4) . . . . ? C24A N5A C23A N4A 179.9(2) . . . . ? N3A N4A C23A O2A -175.40(19) . . . . ? N3A N4A C23A N5A 5.8(3) . . . . ? C23A N5A C24A C25A -10.6(4) . . . . ? C23A N5A C24A C29A 170.3(2) . . . . ? C29A C24A C25A C26A -1.8(3) . . . . ? N5A C24A C25A C26A 179.0(2) . . . . ? C24A C25A C26A C27A 0.7(4) . . . . ? C25A C26A C27A C28A 0.3(4) . . . . ? C26A C27A C28A C29A -0.2(4) . . . . ? C27A C28A C29A C24A -0.9(4) . . . . ? C25A C24A C29A C28A 1.9(4) . . . . ? N5A C24A C29A C28A -178.9(2) . . . . ? C7B N1B N2B C9B -0.5(2) . . . . ? C6B N1B N2B C9B 174.09(19) . . . . ? C16B N3B N4B C23B 175.8(2) . . . . ? C6B C1B C2B C3B 0.1(4) . . . . ? C1B C2B C3B C4B 0.8(4) . . . . ? C2B C3B C4B C5B -0.7(4) . . . . ? C3B C4B C5B C6B -0.2(4) . . . . ? C4B C5B C6B C1B 1.1(4) . . . . ? C4B C5B C6B N1B -179.5(2) . . . . ? C2B C1B C6B C5B -1.1(3) . . . . ? C2B C1B C6B N1B 179.5(2) . . . . ? C7B N1B C6B C5B 153.4(2) . . . . ? N2B N1B C6B C5B -20.1(3) . . . . ? C7B N1B C6B C1B -27.2(4) . . . . ? N2B N1B C6B C1B 159.3(2) . . . . ? N2B N1B C7B O1B 177.7(2) . . . . ? C6B N1B C7B O1B 3.8(4) . . . . ? N2B N1B C7B C8B -0.6(3) . . . . ? C6B N1B C7B C8B -174.5(2) . . . . ? O1B C7B C8B C9B -176.6(3) . . . . ? N1B C7B C8B C9B 1.4(2) . . . . ? O1B C7B C8B C16B -2.0(4) . . . . ? N1B C7B C8B C16B 175.9(2) . . . . ? N1B N2B C9B C8B 1.4(2) . . . . ? N1B N2B C9B C10B -178.44(19) . . . . ? C7B C8B C9B N2B -1.8(3) . . . . ? C16B C8B C9B N2B -176.5(2) . . . . ? C7B C8B C9B C10B 178.1(2) . . . . ? C16B C8B C9B C10B 3.3(4) . . . . ? N2B C9B C10B C15B -147.3(2) . . . . ? C8B C9B C10B C15B 32.9(4) . . . . ? N2B C9B C10B C11B 34.0(3) . . . . ? C8B C9B C10B C11B -145.8(2) . . . . ? C15B C10B C11B C12B 0.3(3) . . . . ? C9B C10B C11B C12B 179.1(2) . . . . ? C10B C11B C12B C13B -1.1(4) . . . . ? C11B C12B C13B C14B 1.1(4) . . . . ? C12B C13B C14B C15B -0.3(4) . . . . ? C13B C14B C15B C10B -0.5(4) . . . . ? C11B C10B C15B C14B 0.5(3) . . . . ? C9B C10B C15B C14B -178.2(2) . . . . ? N4B N3B C16B C8B 1.5(3) . . . . ? N4B N3B C16B C17B -177.92(18) . . . . ? C7B C8B C16B N3B 57.1(4) . . . . ? C9B C8B C16B N3B -129.4(3) . . . . ? C7B C8B C16B C17B -123.5(3) . . . . ? C9B C8B C16B C17B 49.9(3) . . . . ? N3B C16B C17B C18B -149.6(2) . . . . ? C8B C16B C17B C18B 31.0(3) . . . . ? N3B C16B C17B C22B 30.2(3) . . . . ? C8B C16B C17B C22B -149.2(2) . . . . ? C22B C17B C18B C19B -1.7(4) . . . . ? C16B C17B C18B C19B 178.1(2) . . . . ? C17B C18B C19B C20B 1.1(4) . . . . ? C18B C19B C20B C21B 0.1(4) . . . . ? C18B C19B C20B Cl1B -179.6(2) . . . . ? C19B C20B C21B C22B -0.7(4) . . . . ? Cl1B C20B C21B C22B 178.9(2) . . . . ? C20B C21B C22B C17B 0.1(4) . . . . ? C18B C17B C22B C21B 1.1(4) . . . . ? C16B C17B C22B C21B -178.7(2) . . . . ? C24B N5B C23B O2B -7.7(4) . . . . ? C24B N5B C23B N4B 170.7(2) . . . . ? N3B N4B C23B O2B 179.17(19) . . . . ? N3B N4B C23B N5B 0.6(3) . . . . ? C23B N5B C24B C25B 9.8(4) . . . . ? C23B N5B C24B C29B -170.6(2) . . . . ? C29B C24B C25B C26B 1.6(4) . . . . ? N5B C24B C25B C26B -178.8(2) . . . . ? C24B C25B C26B C27B -0.7(4) . . . . ? C25B C26B C27B C28B -1.1(4) . . . . ? C26B C27B C28B C29B 2.0(4) . . . . ? C27B C28B C29B C24B -1.1(4) . . . . ? C25B C24B C29B C28B -0.8(4) . . . . ? N5B C24B C29B C28B 179.6(2) . . . . ? 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 O1A H1AO O2B 0.830(10) 1.735(12) 2.560(2) 173(4) . O1B H1BO O2A 0.827(10) 1.770(12) 2.589(2) 170(4) . N4A H4AN O2A 0.862(10) 2.331(16) 3.114(3) 151(2) 3_566 N5A H5AN N3A 0.867(10) 2.07(3) 2.554(3) 115(2) . N4B H4BN O2B 0.870(10) 2.37(2) 3.050(3) 135(2) 3_666 N5B H5BN N3B 0.867(10) 2.15(2) 2.607(3) 112.7(19) . _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.371 _refine_diff_density_min -0.506 _refine_diff_density_rms 0.076