data_1100724 _publ_author_name 'Tara J. Burchell and Richard J. Puddephatt' _publ_section_title ; Self-Assembly of Chiral Coordination Polymers and Macrocycles: A Metal Template Effect on the Polymer-Macrocycle Equilibrium ; _chemical_formula_sum 'C36 H30 N4 O3' _chemical_formula_weight 566.64 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' _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 9.5809(19) _cell_length_b 18.196(4) _cell_length_c 17.263(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.54(3) _cell_angle_gamma 90.00 _cell_volume 2899.3(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.52 _exptl_crystal_size_mid 0.52 _exptl_crystal_size_min 0.50 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.298 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1192 _exptl_absorpt_coefficient_mu 0.084 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min 0.9572 _exptl_absorpt_correction_T_max 0.9592 _exptl_absorpt_process_details ? _diffrn_ambient_temperature 150(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 'phi\omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 28792 _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_av_sigmaI/netI 0.0602 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 2.55 _diffrn_reflns_theta_max 27.51 _reflns_number_total 6657 _reflns_number_gt 4039 _reflns_threshold_expression >2sigma(I) _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^)+(0.0863P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6657 _refine_ls_number_parameters 403 _refine_ls_number_restraints 22 _refine_ls_R_factor_all 0.1053 _refine_ls_R_factor_gt 0.0574 _refine_ls_wR_factor_ref 0.1667 _refine_ls_wR_factor_gt 0.1497 _refine_ls_goodness_of_fit_ref 1.105 _refine_ls_restrained_S_all 1.163 _refine_ls_shift/su_max 0.004 _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 C5 C 0.8327(2) -0.18279(11) 0.41685(12) 0.0394(5) Uani 1 1 d . . . H5A H 0.8556 -0.2129 0.4635 0.047 Uiso 1 1 calc R . . C1 C 0.8832(2) -0.11163(11) 0.42426(12) 0.0360(5) Uani 1 1 d . . . H1B H 0.9418 -0.0940 0.4742 0.043 Uiso 1 1 calc R . . C2 C 0.84682(19) -0.06616(10) 0.35748(11) 0.0295(4) Uani 1 1 d . . . C3 C 0.7652(2) -0.09529(11) 0.28598(12) 0.0366(5) Uani 1 1 d . . . H3A H 0.7377 -0.0657 0.2390 0.044 Uiso 1 1 calc R . . C4 C 0.7238(2) -0.16849(11) 0.28382(13) 0.0404(5) Uani 1 1 d . . . H4A H 0.6713 -0.1885 0.2336 0.048 Uiso 1 1 calc R . . N1 N 0.75316(18) -0.21223(9) 0.34770(10) 0.0374(4) Uani 1 1 d . . . C6 C 0.8996(2) 0.01161(10) 0.36525(12) 0.0307(4) Uani 1 1 d . . . O1 O 1.02112(14) 0.02707(7) 0.40641(9) 0.0427(4) Uani 1 1 d . . . N2 N 0.80295(16) 0.06160(8) 0.32527(10) 0.0360(4) Uani 1 1 d . . . H2A H 0.7177 0.0453 0.2977 0.043 Uiso 1 1 calc R . . C7 C 0.8278(2) 0.13851(10) 0.32414(13) 0.0347(5) Uani 1 1 d . . . C8 C 0.9581(2) 0.16496(12) 0.31094(15) 0.0477(6) Uani 1 1 d . . . H8A H 1.0303 0.1313 0.3050 0.057 Uiso 1 1 calc R . . C9 C 0.9804(2) 0.23787(12) 0.30680(15) 0.0515(6) Uani 1 1 d . . . H9A H 1.0689 0.2549 0.2983 0.062 Uiso 1 1 calc R . . C10 C 0.8748(2) 0.28960(11) 0.31477(13) 0.0406(5) Uani 1 1 d . . . C11 C 0.8948(3) 0.36622(12) 0.30937(16) 0.0529(6) Uani 1 1 d . . . H11A H 0.9822 0.3842 0.3004 0.064 Uiso 1 1 calc R . . C12 C 0.7909(3) 0.41477(12) 0.31672(15) 0.0554(7) Uani 1 1 d . . . H12A H 0.8050 0.4660 0.3114 0.066 Uiso 1 1 calc R . . C13 C 0.6632(2) 0.38904(12) 0.33209(14) 0.0479(6) Uani 1 1 d . . . H13A H 0.5916 0.4231 0.3381 0.057 Uiso 1 1 calc R . . C14 C 0.6404(2) 0.31537(11) 0.33860(12) 0.0381(5) Uani 1 1 d . . . H14A H 0.5537 0.2990 0.3498 0.046 Uiso 1 1 calc R . . C15 C 0.7440(2) 0.26316(10) 0.32896(12) 0.0333(5) Uani 1 1 d . . . C16 C 0.72195(19) 0.18606(10) 0.33402(11) 0.0285(4) Uani 1 1 d . . . C17 C 0.58945(19) 0.15650(9) 0.35431(11) 0.0280(4) Uani 1 1 d . . . C18 C 0.5975(2) 0.13819(10) 0.43604(12) 0.0310(5) Uani 1 1 d . . . C19 C 0.7243(2) 0.14951(11) 0.49929(13) 0.0409(5) Uani 1 1 d . . . H19A H 0.8080 0.1696 0.4877 0.049 Uiso 1 1 calc R . . C20 C 0.7286(3) 0.13211(13) 0.57628(14) 0.0526(6) Uani 1 1 d . . . H20A H 0.8150 0.1402 0.6177 0.063 Uiso 1 1 calc R . . C21 C 0.6074(3) 0.10238(13) 0.59545(14) 0.0525(6) Uani 1 1 d . . . H21A H 0.6117 0.0907 0.6497 0.063 Uiso 1 1 calc R . . C22 C 0.4831(2) 0.09016(12) 0.53632(14) 0.0453(6) Uani 1 1 d . . . H22A H 0.4014 0.0697 0.5497 0.054 Uiso 1 1 calc R . . C23 C 0.4742(2) 0.10759(10) 0.45542(12) 0.0333(5) Uani 1 1 d . . . C24 C 0.3458(2) 0.09663(10) 0.39297(13) 0.0374(5) Uani 1 1 d . . . H24A H 0.2630 0.0761 0.4051 0.045 Uiso 1 1 calc R . . C25 C 0.3396(2) 0.11506(10) 0.31633(13) 0.0343(5) Uani 1 1 d . . . H25A H 0.2522 0.1078 0.2753 0.041 Uiso 1 1 calc R . . C26 C 0.46184(19) 0.14503(10) 0.29656(11) 0.0281(4) Uani 1 1 d . . . N3 N 0.44668(16) 0.16062(8) 0.21330(9) 0.0303(4) Uani 1 1 d . . . H3B H 0.4138 0.2037 0.1933 0.036 Uiso 1 1 calc R . . C27 C 0.48259(19) 0.10949(10) 0.16553(12) 0.0307(5) Uani 1 1 d . . . O2 O 0.54664(14) 0.05229(7) 0.19118(8) 0.0404(4) Uani 1 1 d . . . C28 C 0.4351(2) 0.12537(10) 0.07762(12) 0.0336(5) Uani 1 1 d . . . C29 C 0.4277(2) 0.19453(11) 0.04417(12) 0.0370(5) Uani 1 1 d . . . H29A H 0.4581 0.2364 0.0773 0.044 Uiso 1 1 calc R . . C30 C 0.3457(4) 0.08096(14) -0.05574(16) 0.0842(10) Uani 1 1 d . . . H30A H 0.3196 0.0400 -0.0908 0.101 Uiso 1 1 calc R . . N4 N 0.3345(3) 0.14723(10) -0.08841(12) 0.0616(6) Uani 1 1 d . . . C32 C 0.3927(3) 0.06723(12) 0.02573(14) 0.0625(8) Uani 1 1 d . . . H32A H 0.3956 0.0184 0.0457 0.075 Uiso 1 1 calc R . . C31 C 0.3757(2) 0.20221(12) -0.03793(13) 0.0458(6) Uani 1 1 d . . . H31A H 0.3691 0.2505 -0.0596 0.055 Uiso 1 1 calc R . . O50 O 1.0569(4) 0.08096(19) 0.1367(3) 0.0620(10) Uiso 0.55 1 d PD A 1 C51 C 0.9148(7) 0.0542(4) 0.1273(5) 0.063(2) Uiso 0.55 1 d PD A 1 H51A H 0.8946 0.0124 0.0893 0.075 Uiso 0.55 1 calc PR A 1 H51B H 0.9017 0.0377 0.1796 0.075 Uiso 0.55 1 calc PR A 1 C52 C 0.8230(6) 0.1135(3) 0.0971(5) 0.0610(14) Uiso 0.55 1 d PD A 1 H52A H 0.7824 0.1336 0.1397 0.073 Uiso 0.55 1 calc PR A 1 H52B H 0.7417 0.0969 0.0520 0.073 Uiso 0.55 1 calc PR A 1 C53 C 0.9064(7) 0.1708(4) 0.0689(5) 0.073(2) Uiso 0.55 1 d PD A 1 H53A H 0.9201 0.2150 0.1036 0.088 Uiso 0.55 1 calc PR A 1 H53B H 0.8602 0.1850 0.0125 0.088 Uiso 0.55 1 calc PR A 1 C54 C 1.0514(6) 0.1289(3) 0.0772(4) 0.0676(18) Uiso 0.55 1 d PD A 1 H54A H 1.0511 0.1032 0.0267 0.081 Uiso 0.55 1 calc PR A 1 H54B H 1.1349 0.1631 0.0913 0.081 Uiso 0.55 1 calc PR A 1 O60 O 0.9939(15) 0.0806(6) 0.1533(6) 0.069(3) Uiso 0.20 1 d PD B 2 C61 C 1.0656(12) 0.0810(8) 0.0941(9) 0.049(3) Uiso 0.20 1 d PD B 2 H61A H 1.0830 0.0304 0.0778 0.059 Uiso 0.20 1 calc PR B 2 H61B H 1.1594 0.1071 0.1120 0.059 Uiso 0.20 1 calc PR B 2 C62 C 0.9538(15) 0.1247(8) 0.0211(8) 0.063(4) Uiso 0.20 1 d PD B 2 H62A H 0.9960 0.1724 0.0114 0.075 Uiso 0.20 1 calc PR B 2 H62B H 0.9337 0.0954 -0.0290 0.075 Uiso 0.20 1 calc PR B 2 C63 C 0.8172(14) 0.1369(10) 0.0457(8) 0.067(4) Uiso 0.20 1 d PD B 2 H63A H 0.7408 0.1016 0.0189 0.081 Uiso 0.20 1 calc PR B 2 H63B H 0.7806 0.1876 0.0335 0.081 Uiso 0.20 1 calc PR B 2 C64 C 0.867(2) 0.1235(13) 0.1352(11) 0.120(9) Uiso 0.20 1 d PD B 2 H64A H 0.8860 0.1710 0.1640 0.144 Uiso 0.20 1 calc PR B 2 H64B H 0.7899 0.0976 0.1530 0.144 Uiso 0.20 1 calc PR B 2 C74 C 0.8123(11) 0.0939(7) 0.0615(9) 0.069(4) Uiso 0.25 1 d PD C 3 H74A H 0.7441 0.1081 0.0930 0.082 Uiso 0.25 1 calc PR C 3 H74B H 0.7588 0.0696 0.0110 0.082 Uiso 0.25 1 calc PR C 3 C73 C 0.9073(11) 0.1634(5) 0.0451(7) 0.034(3) Uiso 0.25 1 d PD C 3 H73A H 0.8593 0.1877 -0.0065 0.041 Uiso 0.25 1 calc PR C 3 H73B H 0.9219 0.1999 0.0890 0.041 Uiso 0.25 1 calc PR C 3 C72 C 1.0330(12) 0.1334(5) 0.0424(9) 0.050(3) Uiso 0.25 1 d PD C 3 H72A H 1.1130 0.1496 0.0884 0.060 Uiso 0.25 1 calc PR C 3 H72B H 1.0570 0.1460 -0.0084 0.060 Uiso 0.25 1 calc PR C 3 O70 O 0.9364(11) 0.0467(5) 0.1102(6) 0.069(3) Uiso 0.25 1 d PD C 3 C71 C 1.0047(15) 0.0548(7) 0.0469(9) 0.100(4) Uiso 0.25 1 d PD C 3 H71A H 0.9404 0.0371 -0.0046 0.120 Uiso 0.25 1 calc PR C 3 H71B H 1.0963 0.0266 0.0588 0.120 Uiso 0.25 1 calc PR C 3 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 C5 0.0426(12) 0.0370(12) 0.0348(12) 0.0063(10) 0.0038(9) -0.0010(9) C1 0.0334(11) 0.0382(12) 0.0310(11) -0.0016(9) -0.0008(9) 0.0005(9) C2 0.0228(9) 0.0306(10) 0.0355(11) -0.0033(9) 0.0087(8) 0.0006(8) C3 0.0408(12) 0.0352(11) 0.0307(11) 0.0030(9) 0.0040(9) -0.0027(9) C4 0.0474(13) 0.0378(12) 0.0318(12) -0.0009(10) 0.0031(9) -0.0069(10) N1 0.0389(10) 0.0341(9) 0.0368(10) 0.0005(8) 0.0059(8) -0.0047(7) C6 0.0263(10) 0.0329(11) 0.0349(11) -0.0023(9) 0.0114(9) -0.0018(8) O1 0.0302(8) 0.0432(8) 0.0501(9) -0.0015(7) 0.0027(7) -0.0082(6) N2 0.0230(8) 0.0283(9) 0.0554(11) -0.0017(8) 0.0085(8) -0.0016(7) C7 0.0279(10) 0.0294(10) 0.0463(13) -0.0023(9) 0.0091(9) -0.0044(8) C8 0.0292(11) 0.0394(13) 0.0780(17) 0.0024(11) 0.0203(11) -0.0006(9) C9 0.0312(12) 0.0470(14) 0.0791(18) 0.0081(12) 0.0201(11) -0.0089(10) C10 0.0355(12) 0.0352(12) 0.0490(14) 0.0016(10) 0.0075(10) -0.0080(9) C11 0.0489(14) 0.0382(13) 0.0688(17) 0.0053(12) 0.0106(12) -0.0129(11) C12 0.0615(16) 0.0292(12) 0.0677(17) 0.0008(11) 0.0038(13) -0.0111(11) C13 0.0526(14) 0.0311(12) 0.0547(15) -0.0051(10) 0.0056(11) 0.0008(10) C14 0.0391(12) 0.0329(11) 0.0396(12) -0.0046(9) 0.0057(9) 0.0007(9) C15 0.0315(11) 0.0317(11) 0.0339(11) -0.0022(9) 0.0039(9) -0.0037(8) C16 0.0240(10) 0.0286(10) 0.0319(11) -0.0026(8) 0.0059(8) -0.0030(8) C17 0.0268(10) 0.0228(9) 0.0345(11) -0.0012(8) 0.0085(8) 0.0022(7) C18 0.0295(10) 0.0271(10) 0.0364(12) -0.0003(8) 0.0088(9) 0.0034(8) C19 0.0350(12) 0.0463(13) 0.0388(13) 0.0030(10) 0.0051(10) 0.0028(9) C20 0.0485(15) 0.0650(16) 0.0385(14) 0.0039(12) 0.0015(11) 0.0085(12) C21 0.0621(16) 0.0611(16) 0.0348(13) 0.0122(11) 0.0142(12) 0.0161(12) C22 0.0483(13) 0.0438(13) 0.0491(14) 0.0123(10) 0.0222(11) 0.0092(10) C23 0.0341(11) 0.0281(10) 0.0399(12) 0.0032(9) 0.0141(9) 0.0058(8) C24 0.0307(11) 0.0341(11) 0.0515(14) 0.0021(10) 0.0182(10) -0.0016(9) C25 0.0229(10) 0.0359(11) 0.0424(13) -0.0037(9) 0.0059(9) 0.0000(8) C26 0.0282(10) 0.0239(10) 0.0328(11) -0.0027(8) 0.0093(8) 0.0019(7) N3 0.0314(9) 0.0245(8) 0.0337(9) -0.0015(7) 0.0067(7) 0.0020(7) C27 0.0264(10) 0.0279(10) 0.0379(12) -0.0025(9) 0.0087(8) 0.0003(8) O2 0.0446(8) 0.0315(8) 0.0441(9) -0.0011(6) 0.0100(7) 0.0088(6) C28 0.0351(11) 0.0319(11) 0.0369(12) -0.0040(9) 0.0153(9) 0.0005(8) C29 0.0442(12) 0.0299(11) 0.0406(13) -0.0027(9) 0.0176(10) -0.0033(9) C30 0.170(3) 0.0405(15) 0.0377(15) -0.0079(12) 0.0204(17) -0.0225(17) N4 0.1051(17) 0.0459(12) 0.0358(11) -0.0006(10) 0.0222(11) -0.0097(12) C32 0.118(2) 0.0300(12) 0.0393(14) -0.0028(11) 0.0201(14) -0.0065(13) C31 0.0619(15) 0.0377(13) 0.0426(14) 0.0052(11) 0.0226(11) -0.0011(11)