data_10051 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H31 N10 O3, Cl' _chemical_formula_sum 'C30 H31 Cl N10 O3' _chemical_formula_weight 615.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2509(18) _cell_length_b 11.3650(16) _cell_length_c 19.471(2) _cell_angle_alpha 90.00 _cell_angle_beta 97.470(8) _cell_angle_gamma 90.00 _cell_volume 2907.4(6) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 8464 _cell_measurement_theta_min 2.37 _cell_measurement_theta_max 28.17 _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.405 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1288 _exptl_absorpt_coefficient_mu 0.184 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.9572 _exptl_absorpt_correction_T_max 0.9712 _exptl_absorpt_process_details 'SADABS (Sheldirck, 2007)' _exptl_special_details ; ; _diffrn_ambient_temperature 100(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 'CCD Bruker APEX' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 35737 _diffrn_reflns_av_R_equivalents 0.0721 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.76 _diffrn_reflns_theta_max 28.33 _reflns_number_total 7232 _reflns_number_gt 5129 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART, 1998' _computing_cell_refinement 'Bruker SAINT, 1998' _computing_data_reduction 'Bruker SAINT, 1998' _computing_structure_solution 'SHELXTL (Sheldrick, 2008)' _computing_structure_refinement 'SHELXTL (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL (Sheldrick, 2008)' _computing_publication_material 'SHELXTL (Sheldrick, 2008)' _refine_special_details ; ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.9000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7232 _refine_ls_number_parameters 418 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0827 _refine_ls_R_factor_gt 0.0519 _refine_ls_wR_factor_ref 0.1202 _refine_ls_wR_factor_gt 0.1083 _refine_ls_goodness_of_fit_ref 1.010 _refine_ls_restrained_S_all 1.010 _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 Cl1 Cl 0.55635(4) 0.72334(4) 0.20260(2) 0.02183(13) Uani 1 1 d . . . N1 N 0.66288(13) 0.24045(14) 0.12144(8) 0.0161(3) Uani 1 1 d . . . H1 H 0.6025(16) 0.2765(18) 0.1093(10) 0.019 Uiso 1 1 d . . . C2 C 0.72598(15) 0.32237(17) 0.17044(10) 0.0197(4) Uani 1 1 d . . . H2A H 0.7417 0.3936 0.1446 0.024 Uiso 1 1 calc R . . H2B H 0.7913 0.2832 0.1871 0.024 Uiso 1 1 calc R . . C3 C 0.67575(15) 0.36016(18) 0.23287(10) 0.0223(4) Uani 1 1 d . . . H3A H 0.6535 0.2888 0.2559 0.027 Uiso 1 1 calc R . . H3B H 0.7272 0.4004 0.2662 0.027 Uiso 1 1 calc R . . N4 N 0.58855(13) 0.43805(15) 0.21705(9) 0.0203(4) Uani 1 1 d . . . H4 H 0.5994(16) 0.515(2) 0.2137(11) 0.024 Uiso 1 1 d . . . C5 C 0.49147(15) 0.40063(17) 0.21459(10) 0.0192(4) Uani 1 1 d . . . O6 O 0.46678(11) 0.29645(12) 0.21996(7) 0.0237(3) Uani 1 1 d . . . N7 N 0.42193(13) 0.49188(15) 0.20478(8) 0.0191(4) Uani 1 1 d . . . H7 H 0.4472(16) 0.5634(19) 0.1983(11) 0.023 Uiso 1 1 d . . . C8 C 0.31804(15) 0.48895(17) 0.20841(9) 0.0180(4) Uani 1 1 d . . . C9 C 0.26810(15) 0.39647(17) 0.23730(10) 0.0195(4) Uani 1 1 d . . . H9 H 0.3054 0.3294 0.2553 0.023 Uiso 1 1 calc R . . C10 C 0.16407(15) 0.40259(17) 0.23972(10) 0.0206(4) Uani 1 1 d . . . H10 H 0.1307 0.3400 0.2600 0.025 Uiso 1 1 calc R . . C11 C 0.10790(15) 0.49988(17) 0.21259(10) 0.0194(4) Uani 1 1 d . . . C12 C 0.15820(15) 0.59330(17) 0.18543(10) 0.0206(4) Uani 1 1 d . . . H12 H 0.1210 0.6607 0.1679 0.025 Uiso 1 1 calc R . . C13 C 0.26190(15) 0.58818(17) 0.18392(10) 0.0202(4) Uani 1 1 d . . . H13 H 0.2957 0.6528 0.1660 0.024 Uiso 1 1 calc R . . C14 C -0.00075(16) 0.50294(17) 0.21171(10) 0.0204(4) Uani 1 1 d . . . N15 N -0.08763(14) 0.50674(15) 0.20950(9) 0.0250(4) Uani 1 1 d . . . C16 C 0.64811(16) 0.12374(17) 0.15494(10) 0.0204(4) Uani 1 1 d . . . H16A H 0.6324 0.1377 0.2026 0.024 Uiso 1 1 calc R . . H16B H 0.7128 0.0793 0.1585 0.024 Uiso 1 1 calc R . . C17 C 0.56462(15) 0.04909(17) 0.11693(11) 0.0222(4) Uani 1 1 d . . . H17A H 0.5742 0.0432 0.0675 0.027 Uiso 1 1 calc R . . H17B H 0.5677 -0.0313 0.1367 0.027 Uiso 1 1 calc R . . N18 N 0.46593(13) 0.10125(15) 0.12300(9) 0.0229(4) Uani 1 1 d . . . H18 H 0.4632(16) 0.161(2) 0.1505(11) 0.027 Uiso 1 1 d . . . C19 C 0.37955(15) 0.03945(17) 0.10394(10) 0.0205(4) Uani 1 1 d . . . O20 O 0.37763(11) -0.05703(12) 0.07599(7) 0.0263(3) Uani 1 1 d . . . N21 N 0.29370(14) 0.09731(15) 0.11983(9) 0.0240(4) Uani 1 1 d . . . H21 H 0.3024(17) 0.161(2) 0.1383(12) 0.029 Uiso 1 1 d . . . C22 C 0.19304(16) 0.05877(17) 0.11170(10) 0.0204(4) Uani 1 1 d . . . C23 C 0.16011(16) -0.04675(18) 0.07913(10) 0.0237(5) Uani 1 1 d . . . H23 H 0.2072 -0.0970 0.0607 0.028 Uiso 1 1 calc R . . C24 C 0.05826(16) -0.07703(18) 0.07410(11) 0.0262(5) Uani 1 1 d . . . H24 H 0.0359 -0.1486 0.0520 0.031 Uiso 1 1 calc R . . C25 C -0.01202(16) -0.00482(18) 0.10078(10) 0.0233(5) Uani 1 1 d . . . C26 C 0.02107(16) 0.09955(18) 0.13331(10) 0.0248(5) Uani 1 1 d . . . H26 H -0.0260 0.1494 0.1521 0.030 Uiso 1 1 calc R . . C27 C 0.12185(16) 0.13053(18) 0.13833(10) 0.0243(5) Uani 1 1 d . . . H27 H 0.1437 0.2024 0.1604 0.029 Uiso 1 1 calc R . . C28 C -0.11783(18) -0.03606(19) 0.09427(11) 0.0276(5) Uani 1 1 d . . . N29 N -0.20283(15) -0.05844(16) 0.08930(11) 0.0352(5) Uani 1 1 d . . . C30 C 0.71289(15) 0.22395(17) 0.05646(10) 0.0192(4) Uani 1 1 d . . . H30A H 0.6930 0.1463 0.0359 0.023 Uiso 1 1 calc R . . H30B H 0.7877 0.2239 0.0691 0.023 Uiso 1 1 calc R . . C31 C 0.68405(14) 0.31893(18) 0.00281(10) 0.0188(4) Uani 1 1 d . . . H31A H 0.6901 0.3966 0.0260 0.023 Uiso 1 1 calc R . . H31B H 0.7331 0.3173 -0.0315 0.023 Uiso 1 1 calc R . . N32 N 0.58172(13) 0.30680(15) -0.03358(9) 0.0203(4) Uani 1 1 d . . . H32 H 0.5739(17) 0.267(2) -0.0669(12) 0.024 Uiso 1 1 d . . . C33 C 0.50014(15) 0.34166(16) -0.00384(10) 0.0182(4) Uani 1 1 d . . . O34 O 0.50824(10) 0.37724(12) 0.05682(7) 0.0205(3) Uani 1 1 d . . . N35 N 0.40981(13) 0.33401(15) -0.04624(9) 0.0203(4) Uani 1 1 d . . . H35 H 0.4154(16) 0.3159(19) -0.0873(12) 0.024 Uiso 1 1 d . . . C36 C 0.31225(15) 0.34668(16) -0.02837(10) 0.0176(4) Uani 1 1 d . . . C37 C 0.29087(15) 0.37123(18) 0.03843(10) 0.0216(4) Uani 1 1 d . . . H37 H 0.3448 0.3843 0.0748 0.026 Uiso 1 1 calc R . . C38 C 0.19130(15) 0.37640(17) 0.05141(10) 0.0228(5) Uani 1 1 d . . . H38 H 0.1770 0.3931 0.0970 0.027 Uiso 1 1 calc R . . C39 C 0.11133(15) 0.35756(17) -0.00113(10) 0.0210(4) Uani 1 1 d . . . C40 C 0.13287(16) 0.33853(19) -0.06819(11) 0.0265(5) Uani 1 1 d . . . H40 H 0.0788 0.3287 -0.1049 0.032 Uiso 1 1 calc R . . C41 C 0.23176(16) 0.33385(19) -0.08155(10) 0.0242(5) Uani 1 1 d . . . H41 H 0.2457 0.3217 -0.1277 0.029 Uiso 1 1 calc R . . C42 C 0.00843(17) 0.35802(18) 0.01422(11) 0.0251(5) Uani 1 1 d . . . N43 N -0.07368(15) 0.35524(17) 0.02671(11) 0.0345(5) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cl1 0.0248(3) 0.0221(2) 0.0192(2) -0.00212(19) 0.00553(19) -0.0026(2) N1 0.0149(9) 0.0180(8) 0.0157(8) 0.0010(6) 0.0025(7) 0.0015(7) C2 0.0153(10) 0.0222(10) 0.0207(10) -0.0026(8) -0.0011(8) -0.0016(8) C3 0.0198(11) 0.0260(11) 0.0200(10) -0.0039(8) -0.0011(8) 0.0022(9) N4 0.0171(9) 0.0187(8) 0.0246(9) -0.0028(7) 0.0009(7) 0.0008(7) C5 0.0202(11) 0.0229(10) 0.0144(9) -0.0052(8) 0.0019(8) 0.0013(8) O6 0.0233(8) 0.0193(7) 0.0288(8) -0.0017(6) 0.0052(6) 0.0020(6) N7 0.0170(9) 0.0166(8) 0.0240(9) -0.0010(7) 0.0031(7) -0.0002(7) C8 0.0178(11) 0.0205(10) 0.0152(9) -0.0049(7) 0.0004(8) 0.0008(8) C9 0.0213(11) 0.0188(10) 0.0183(10) -0.0015(8) 0.0030(8) 0.0014(8) C10 0.0230(11) 0.0209(10) 0.0183(10) -0.0034(8) 0.0050(8) -0.0035(8) C11 0.0190(11) 0.0236(10) 0.0158(9) -0.0055(8) 0.0029(8) 0.0008(9) C12 0.0216(11) 0.0176(10) 0.0223(10) -0.0025(8) 0.0018(8) 0.0022(8) C13 0.0217(11) 0.0189(10) 0.0202(10) -0.0022(8) 0.0031(8) -0.0022(8) C14 0.0233(12) 0.0213(10) 0.0170(10) -0.0016(8) 0.0039(8) -0.0002(9) N15 0.0233(10) 0.0282(10) 0.0238(9) -0.0031(7) 0.0039(8) -0.0007(8) C16 0.0246(11) 0.0175(9) 0.0198(10) 0.0040(8) 0.0052(8) 0.0007(8) C17 0.0231(11) 0.0189(10) 0.0260(11) -0.0009(8) 0.0086(9) -0.0011(8) N18 0.0240(10) 0.0185(9) 0.0267(9) -0.0055(7) 0.0059(8) -0.0019(8) C19 0.0234(11) 0.0205(10) 0.0179(10) 0.0005(8) 0.0034(8) 0.0029(9) O20 0.0253(8) 0.0224(8) 0.0310(8) -0.0095(6) 0.0033(6) 0.0008(6) N21 0.0251(10) 0.0178(9) 0.0288(10) -0.0080(7) 0.0027(8) 0.0007(8) C22 0.0246(11) 0.0206(10) 0.0157(9) 0.0008(8) 0.0018(8) 0.0026(9) C23 0.0237(12) 0.0252(11) 0.0226(10) -0.0052(8) 0.0041(9) 0.0024(9) C24 0.0279(12) 0.0233(11) 0.0280(11) -0.0042(9) 0.0052(9) 0.0007(9) C25 0.0251(12) 0.0245(11) 0.0209(10) 0.0037(8) 0.0057(9) 0.0040(9) C26 0.0280(12) 0.0253(11) 0.0223(10) 0.0000(8) 0.0077(9) 0.0087(9) C27 0.0299(12) 0.0195(10) 0.0233(10) -0.0041(8) 0.0023(9) 0.0030(9) C28 0.0310(14) 0.0217(11) 0.0322(12) 0.0008(9) 0.0116(10) 0.0047(10) N29 0.0294(12) 0.0278(10) 0.0504(13) -0.0005(9) 0.0131(10) 0.0034(9) C30 0.0166(10) 0.0229(10) 0.0192(10) 0.0004(8) 0.0064(8) 0.0023(8) C31 0.0143(10) 0.0239(10) 0.0187(10) 0.0008(8) 0.0040(8) -0.0008(8) N32 0.0184(9) 0.0253(9) 0.0170(8) -0.0036(7) 0.0014(7) 0.0006(7) C33 0.0199(11) 0.0150(9) 0.0195(10) 0.0025(8) 0.0018(8) 0.0004(8) O34 0.0188(8) 0.0254(7) 0.0166(7) -0.0041(6) -0.0004(6) 0.0039(6) N35 0.0198(9) 0.0269(9) 0.0140(8) -0.0031(7) 0.0019(7) -0.0007(7) C36 0.0186(11) 0.0148(9) 0.0190(9) 0.0022(7) 0.0013(8) -0.0011(8) C37 0.0175(11) 0.0263(11) 0.0204(10) -0.0030(8) 0.0004(8) 0.0006(9) C38 0.0241(12) 0.0230(10) 0.0212(10) -0.0051(8) 0.0032(9) 0.0000(9) C39 0.0191(11) 0.0166(10) 0.0268(11) 0.0015(8) 0.0016(8) 0.0009(8) C40 0.0216(12) 0.0318(12) 0.0243(11) 0.0047(9) -0.0046(9) -0.0036(9) C41 0.0237(12) 0.0322(12) 0.0165(10) -0.0001(9) 0.0020(8) -0.0049(9) C42 0.0223(12) 0.0206(10) 0.0318(12) -0.0001(9) 0.0012(9) 0.0005(9) N43 0.0240(11) 0.0291(11) 0.0507(13) 0.0007(9) 0.0059(9) -0.0008(8) _geom_special_details ; ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag N1 C16 1.502(2) . ? N1 C2 1.506(2) . ? N1 C30 1.514(2) . ? N1 H1 0.90(2) . ? C2 C3 1.521(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 N4 1.456(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? N4 C5 1.350(3) . ? N4 H4 0.89(2) . ? C5 O6 1.236(2) . ? C5 N7 1.384(2) . ? N7 C8 1.388(3) . ? N7 H7 0.89(2) . ? C8 C9 1.398(3) . ? C8 C13 1.400(3) . ? C9 C10 1.387(3) . ? C9 H9 0.9500 . ? C10 C11 1.398(3) . ? C10 H10 0.9500 . ? C11 C12 1.394(3) . ? C11 C14 1.438(3) . ? C12 C13 1.379(3) . ? C12 H12 0.9500 . ? C13 H13 0.9500 . ? C14 N15 1.147(3) . ? C16 C17 1.509(3) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 N18 1.455(3) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? N18 C19 1.353(3) . ? N18 H18 0.86(2) . ? C19 O20 1.223(2) . ? C19 N21 1.383(3) . ? N21 C22 1.393(3) . ? N21 H21 0.81(2) . ? C22 C27 1.397(3) . ? C22 C23 1.400(3) . ? C23 C24 1.384(3) . ? C23 H23 0.9500 . ? C24 C25 1.392(3) . ? C24 H24 0.9500 . ? C25 C26 1.389(3) . ? C25 C28 1.436(3) . ? C26 C27 1.372(3) . ? C26 H26 0.9500 . ? C27 H27 0.9500 . ? C28 N29 1.147(3) . ? C30 C31 1.516(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 N32 1.453(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? N32 C33 1.350(3) . ? N32 H32 0.79(2) . ? C33 O34 1.240(2) . ? C33 N35 1.366(2) . ? N35 C36 1.389(3) . ? N35 H35 0.84(2) . ? C36 C41 1.394(3) . ? C36 C37 1.395(3) . ? C37 C38 1.377(3) . ? C37 H37 0.9500 . ? C38 C39 1.391(3) . ? C38 H38 0.9500 . ? C39 C40 1.389(3) . ? C39 C42 1.433(3) . ? C40 C41 1.370(3) . ? C40 H40 0.9500 . ? C41 H41 0.9500 . ? C42 N43 1.146(3) . ? 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 C16 N1 C2 111.33(14) . . ? C16 N1 C30 110.44(15) . . ? C2 N1 C30 109.79(15) . . ? C16 N1 H1 110.7(13) . . ? C2 N1 H1 106.6(13) . . ? C30 N1 H1 107.9(13) . . ? N1 C2 C3 114.58(16) . . ? N1 C2 H2A 108.6 . . ? C3 C2 H2A 108.6 . . ? N1 C2 H2B 108.6 . . ? C3 C2 H2B 108.6 . . ? H2A C2 H2B 107.6 . . ? N4 C3 C2 114.84(16) . . ? N4 C3 H3A 108.6 . . ? C2 C3 H3A 108.6 . . ? N4 C3 H3B 108.6 . . ? C2 C3 H3B 108.6 . . ? H3A C3 H3B 107.5 . . ? C5 N4 C3 122.84(18) . . ? C5 N4 H4 118.0(14) . . ? C3 N4 H4 118.8(14) . . ? O6 C5 N4 124.07(18) . . ? O6 C5 N7 123.40(18) . . ? N4 C5 N7 112.53(17) . . ? C5 N7 C8 128.46(17) . . ? C5 N7 H7 116.5(14) . . ? C8 N7 H7 114.9(13) . . ? N7 C8 C9 124.26(18) . . ? N7 C8 C13 116.74(18) . . ? C9 C8 C13 118.95(18) . . ? C10 C9 C8 120.02(18) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C9 C10 C11 120.63(19) . . ? C9 C10 H10 119.7 . . ? C11 C10 H10 119.7 . . ? C12 C11 C10 119.25(18) . . ? C12 C11 C14 120.30(18) . . ? C10 C11 C14 120.45(18) . . ? C13 C12 C11 120.18(19) . . ? C13 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C12 C13 C8 120.89(19) . . ? C12 C13 H13 119.6 . . ? C8 C13 H13 119.6 . . ? N15 C14 C11 178.4(2) . . ? N1 C16 C17 114.33(16) . . ? N1 C16 H16A 108.7 . . ? C17 C16 H16A 108.7 . . ? N1 C16 H16B 108.7 . . ? C17 C16 H16B 108.7 . . ? H16A C16 H16B 107.6 . . ? N18 C17 C16 109.91(16) . . ? N18 C17 H17A 109.7 . . ? C16 C17 H17A 109.7 . . ? N18 C17 H17B 109.7 . . ? C16 C17 H17B 109.7 . . ? H17A C17 H17B 108.2 . . ? C19 N18 C17 120.24(17) . . ? C19 N18 H18 118.2(15) . . ? C17 N18 H18 118.6(15) . . ? O20 C19 N18 123.74(19) . . ? O20 C19 N21 123.75(19) . . ? N18 C19 N21 112.51(17) . . ? C19 N21 C22 128.91(17) . . ? C19 N21 H21 116.7(16) . . ? C22 N21 H21 114.3(16) . . ? N21 C22 C27 117.20(18) . . ? N21 C22 C23 123.94(19) . . ? C27 C22 C23 118.86(19) . . ? C24 C23 C22 119.27(19) . . ? C24 C23 H23 120.4 . . ? C22 C23 H23 120.4 . . ? C23 C24 C25 121.4(2) . . ? C23 C24 H24 119.3 . . ? C25 C24 H24 119.3 . . ? C26 C25 C24 119.1(2) . . ? C26 C25 C28 119.89(19) . . ? C24 C25 C28 120.96(19) . . ? C27 C26 C25 119.89(19) . . ? C27 C26 H26 120.1 . . ? C25 C26 H26 120.1 . . ? C26 C27 C22 121.44(19) . . ? C26 C27 H27 119.3 . . ? C22 C27 H27 119.3 . . ? N29 C28 C25 178.5(2) . . ? N1 C30 C31 112.89(16) . . ? N1 C30 H30A 109.0 . . ? C31 C30 H30A 109.0 . . ? N1 C30 H30B 109.0 . . ? C31 C30 H30B 109.0 . . ? H30A C30 H30B 107.8 . . ? N32 C31 C30 113.84(16) . . ? N32 C31 H31A 108.8 . . ? C30 C31 H31A 108.8 . . ? N32 C31 H31B 108.8 . . ? C30 C31 H31B 108.8 . . ? H31A C31 H31B 107.7 . . ? C33 N32 C31 120.77(17) . . ? C33 N32 H32 119.7(16) . . ? C31 N32 H32 118.1(16) . . ? O34 C33 N32 121.95(18) . . ? O34 C33 N35 123.86(19) . . ? N32 C33 N35 114.18(17) . . ? C33 N35 C36 127.81(17) . . ? C33 N35 H35 114.4(15) . . ? C36 N35 H35 117.7(15) . . ? N35 C36 C41 116.76(18) . . ? N35 C36 C37 124.23(17) . . ? C41 C36 C37 119.01(19) . . ? C38 C37 C36 119.70(18) . . ? C38 C37 H37 120.1 . . ? C36 C37 H37 120.1 . . ? C37 C38 C39 121.01(19) . . ? C37 C38 H38 119.5 . . ? C39 C38 H38 119.5 . . ? C40 C39 C38 119.05(19) . . ? C40 C39 C42 120.92(19) . . ? C38 C39 C42 120.04(19) . . ? C41 C40 C39 120.20(19) . . ? C41 C40 H40 119.9 . . ? C39 C40 H40 119.9 . . ? C40 C41 C36 120.88(19) . . ? C40 C41 H41 119.6 . . ? C36 C41 H41 119.6 . . ? N43 C42 C39 178.2(2) . . ? 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 C16 N1 C2 C3 -66.0(2) . . . . ? C30 N1 C2 C3 171.35(16) . . . . ? N1 C2 C3 N4 -69.2(2) . . . . ? C2 C3 N4 C5 102.8(2) . . . . ? C3 N4 C5 O6 -5.9(3) . . . . ? C3 N4 C5 N7 174.57(16) . . . . ? O6 C5 N7 C8 9.5(3) . . . . ? N4 C5 N7 C8 -171.00(18) . . . . ? C5 N7 C8 C9 14.2(3) . . . . ? C5 N7 C8 C13 -168.59(18) . . . . ? N7 C8 C9 C10 178.79(17) . . . . ? C13 C8 C9 C10 1.7(3) . . . . ? C8 C9 C10 C11 0.9(3) . . . . ? C9 C10 C11 C12 -2.5(3) . . . . ? C9 C10 C11 C14 176.52(17) . . . . ? C10 C11 C12 C13 1.6(3) . . . . ? C14 C11 C12 C13 -177.51(18) . . . . ? C11 C12 C13 C8 1.0(3) . . . . ? N7 C8 C13 C12 180.00(17) . . . . ? C9 C8 C13 C12 -2.7(3) . . . . ? #C12 C11 C14 N15 36(8) . . . . ? #C10 C11 C14 N15 -144(8) . . . . ? C2 N1 C16 C17 164.83(16) . . . . ? C30 N1 C16 C17 -72.9(2) . . . . ? N1 C16 C17 N18 -69.8(2) . . . . ? C16 C17 N18 C19 -168.05(17) . . . . ? C17 N18 C19 O20 -6.1(3) . . . . ? C17 N18 C19 N21 173.67(17) . . . . ? O20 C19 N21 C22 3.7(3) . . . . ? N18 C19 N21 C22 -176.05(19) . . . . ? C19 N21 C22 C27 173.88(19) . . . . ? C19 N21 C22 C23 -5.7(3) . . . . ? N21 C22 C23 C24 179.69(19) . . . . ? C27 C22 C23 C24 0.1(3) . . . . ? C22 C23 C24 C25 0.0(3) . . . . ? C23 C24 C25 C26 -0.2(3) . . . . ? C23 C24 C25 C28 178.94(19) . . . . ? C24 C25 C26 C27 0.5(3) . . . . ? C28 C25 C26 C27 -178.72(19) . . . . ? C25 C26 C27 C22 -0.4(3) . . . . ? N21 C22 C27 C26 -179.48(18) . . . . ? C23 C22 C27 C26 0.1(3) . . . . ? #C26 C25 C28 N29 20(9) . . . . ? #C24 C25 C28 N29 -160(9) . . . . ? C16 N1 C30 C31 151.22(16) . . . . ? C2 N1 C30 C31 -85.64(19) . . . . ? N1 C30 C31 N32 -74.9(2) . . . . ? C30 C31 N32 C33 79.1(2) . . . . ? C31 N32 C33 O34 -5.2(3) . . . . ? C31 N32 C33 N35 174.81(17) . . . . ? O34 C33 N35 C36 -10.1(3) . . . . ? N32 C33 N35 C36 169.88(18) . . . . ? C33 N35 C36 C41 -179.51(19) . . . . ? C33 N35 C36 C37 0.6(3) . . . . ? N35 C36 C37 C38 -176.83(19) . . . . ? C41 C36 C37 C38 3.3(3) . . . . ? C36 C37 C38 C39 0.0(3) . . . . ? C37 C38 C39 C40 -2.9(3) . . . . ? C37 C38 C39 C42 177.13(19) . . . . ? C38 C39 C40 C41 2.6(3) . . . . ? C42 C39 C40 C41 -177.5(2) . . . . ? C39 C40 C41 C36 0.7(3) . . . . ? N35 C36 C41 C40 176.45(19) . . . . ? C37 C36 C41 C40 -3.7(3) . . . . ? #C40 C39 C42 N43 87(7) . . . . ? #C38 C39 C42 N43 -93(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 H1 O34 0.90(2) 1.89(2) 2.744(2) 156.3(19) . N4 H4 Cl1 0.89(2) 2.44(2) 3.2776(18) 157.3(18) . N7 H7 Cl1 0.89(2) 2.32(2) 3.1802(18) 162.0(18) . N18 H18 O6 0.86(2) 2.05(2) 2.912(2) 176(2) . N32 H32 O20 0.79(2) 2.48(2) 3.024(2) 127(2) 3_655 N32 H32 Cl1 0.79(2) 2.97(2) 3.5679(18) 135.4(19) 3_665 N35 H35 Cl1 0.84(2) 2.37(2) 3.2016(18) 175(2) 3_665 _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.376 _refine_diff_density_min -0.276 _refine_diff_density_rms 0.057 #===END