Electronic Supplementary Material for CrystEngComm This journal is (c) The Royal Society of Chemistry 2006 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Cheng-Yong Su' _publ_contact_author_address ; Sun Yat Sen University School of Chemistry and Chemical Engineering 135 Xingang West Road Guangzhou 510275 CHINA ; _publ_contact_author_email CESSCY@MAIL.SYSU.EDU.CN _publ_section_title ; Three-fold parallel interlocking of 2D brick-wall networks showing ladder-like unsymmetrical Borromean links ; loop_ _publ_author_name 'Cheng-Yong Su' 'Yue-Peng Cai' 'Jian-Rong He' 'Bei-Sheng Kang' ; Xing-Qiang Lu ; 'Mei Pan' data_3 _database_code_depnum_ccdc_archive 'CCDC 614290' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C33 H21 Hg2 I4 N6 O6' _chemical_formula_weight 1506.34 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' Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.882(4) _cell_length_b 14.319(5) _cell_length_c 14.827(5) _cell_angle_alpha 62.896(5) _cell_angle_beta 89.982(6) _cell_angle_gamma 69.685(5) _cell_volume 1893.9(11) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Block _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.23 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.641 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1362 _exptl_absorpt_coefficient_mu 11.408 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.1789 _exptl_absorpt_correction_T_max 0.2333 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 'Bruker Smart CCD' _diffrn_measurement_method '\w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15211 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_av_sigmaI/netI 0.0517 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.68 _diffrn_reflns_theta_max 27.05 _reflns_number_total 7978 _reflns_number_gt 6003 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0605P)^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 geom _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 7978 _refine_ls_number_parameters 460 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0600 _refine_ls_R_factor_gt 0.0423 _refine_ls_wR_factor_ref 0.1107 _refine_ls_wR_factor_gt 0.1020 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.025 _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 Hg1 Hg 0.78738(3) 0.70754(3) 0.16089(2) 0.04184(10) Uani 1 1 d . . . Hg2 Hg 0.72731(3) 0.78561(3) 0.39119(3) 0.05161(11) Uani 1 1 d . . . I1 I 0.96305(5) 0.64177(4) 0.32471(4) 0.04150(13) Uani 1 1 d . . . I2 I 0.55048(5) 0.74924(5) 0.07453(4) 0.05328(16) Uani 1 1 d . . . I3 I 0.85462(7) 0.70911(6) 0.57510(5) 0.0655(2) Uani 1 1 d . . . I4 I 0.59857(6) 0.96691(5) 0.21251(5) 0.05519(16) Uani 1 1 d . . . O1 O 0.6610(5) 0.3386(4) 0.2819(4) 0.0482(14) Uani 1 1 d . . . O2 O 0.2637(5) 0.6411(5) 0.1293(4) 0.0464(14) Uani 1 1 d . . . O3 O 1.1510(6) 0.8612(4) -0.2190(4) 0.0484(14) Uani 1 1 d . . . O4 O 0.8416(5) 1.2211(4) -0.4171(4) 0.0469(14) Uani 1 1 d . . . O5 O 1.2292(5) 0.0149(5) 0.3291(4) 0.0515(15) Uani 1 1 d . . . O6 O 1.4294(5) 0.2670(4) 0.2455(5) 0.0528(15) Uani 1 1 d . . . N1 N 0.6118(6) 0.6602(5) 0.4024(5) 0.0410(15) Uani 1 1 d . . . N2 N 0.4534(5) 0.4835(5) 0.2299(4) 0.0341(13) Uani 1 1 d . . . N3 N 0.8532(6) 0.8534(5) 0.0334(4) 0.0346(13) Uani 1 1 d . . . N4 N 1.0036(5) 1.0473(5) -0.2976(4) 0.0290(12) Uani 1 1 d . . . N5 N 0.9313(6) 0.5432(5) 0.1322(5) 0.0401(15) Uani 1 1 d . . . N6 N 1.3042(5) 0.1599(5) 0.2648(5) 0.0333(13) Uani 1 1 d . . . C1 C 0.6813(7) 0.5514(7) 0.4248(6) 0.0437(19) Uani 1 1 d . . . H1A H 0.7712 0.5177 0.4549 0.052 Uiso 1 1 calc R . . C2 C 0.6271(7) 0.4885(6) 0.4058(6) 0.0394(18) Uani 1 1 d . . . H2A H 0.6791 0.4134 0.4236 0.047 Uiso 1 1 calc R . . C3 C 0.4940(7) 0.5365(6) 0.3597(5) 0.0327(15) Uani 1 1 d . . . C4 C 0.4210(7) 0.6470(6) 0.3385(6) 0.0400(17) Uani 1 1 d . . . H4A H 0.3306 0.6816 0.3096 0.048 Uiso 1 1 calc R . . C5 C 0.4812(8) 0.7048(7) 0.3599(6) 0.049(2) Uani 1 1 d . . . H5A H 0.4299 0.7791 0.3447 0.058 Uiso 1 1 calc R . . C6 C 0.4310(7) 0.4734(7) 0.3308(6) 0.0395(17) Uani 1 1 d . . . H6A H 0.4679 0.3935 0.3828 0.047 Uiso 1 1 calc R . . H6B H 0.3358 0.5033 0.3294 0.047 Uiso 1 1 calc R . . C7 C 0.5662(7) 0.4116(5) 0.2153(5) 0.0321(15) Uani 1 1 d . . . C8 C 0.5447(6) 0.4478(5) 0.1028(5) 0.0277(14) Uani 1 1 d . . . C9 C 0.4255(6) 0.5423(5) 0.0561(5) 0.0282(14) Uani 1 1 d . . . C10 C 0.3662(6) 0.5667(6) 0.1365(5) 0.0312(15) Uani 1 1 d . . . C11 C 0.6242(6) 0.4015(6) 0.0493(6) 0.0339(16) Uani 1 1 d . . . H11A H 0.7043 0.3383 0.0809 0.041 Uiso 1 1 calc R . . C12 C 0.7701(7) 0.9479(6) -0.0481(6) 0.0393(17) Uani 1 1 d . . . H12A H 0.6789 0.9660 -0.0516 0.047 Uiso 1 1 calc R . . C13 C 0.8124(7) 1.0191(6) -0.1266(6) 0.0367(17) Uani 1 1 d . . . H13A H 0.7506 1.0852 -0.1814 0.044 Uiso 1 1 calc R . . C14 C 0.9489(7) 0.9926(5) -0.1247(5) 0.0278(14) Uani 1 1 d . . . C15 C 1.0333(7) 0.8958(6) -0.0385(5) 0.0324(15) Uani 1 1 d . . . H15A H 1.1252 0.8752 -0.0326 0.039 Uiso 1 1 calc R . . C16 C 0.9828(7) 0.8299(6) 0.0384(5) 0.0333(15) Uani 1 1 d . . . H16A H 1.0417 0.7661 0.0965 0.040 Uiso 1 1 calc R . . C17 C 1.0021(8) 1.0674(6) -0.2097(6) 0.0362(16) Uani 1 1 d . . . H17A H 0.9471 1.1466 -0.2322 0.043 Uiso 1 1 calc R . . H17B H 1.0920 1.0528 -0.1831 0.043 Uiso 1 1 calc R . . C18 C 1.0792(7) 0.9451(6) -0.2941(5) 0.0331(15) Uani 1 1 d . . . C19 C 1.0487(6) 0.9612(5) -0.3999(5) 0.0270(14) Uani 1 1 d . . . C20 C 0.9545(6) 1.0715(5) -0.4601(5) 0.0288(14) Uani 1 1 d . . . C21 C 0.9213(7) 1.1276(6) -0.3959(5) 0.0316(15) Uani 1 1 d . . . C22 C 1.0967(7) 0.8853(6) -0.4369(5) 0.0329(15) Uani 1 1 d . . . H22A H 1.1584 0.8112 -0.3960 0.039 Uiso 1 1 calc R . . C23 C 1.0469(8) 0.5365(6) 0.1000(6) 0.0412(18) Uani 1 1 d . . . H23A H 1.0651 0.6020 0.0708 0.049 Uiso 1 1 calc R . . C24 C 1.1414(7) 0.4379(6) 0.1074(6) 0.0385(17) Uani 1 1 d . . . H24A H 1.2210 0.4376 0.0844 0.046 Uiso 1 1 calc R . . C25 C 1.1157(7) 0.3401(6) 0.1494(5) 0.0309(15) Uani 1 1 d . . . C26 C 0.9937(8) 0.3472(7) 0.1792(6) 0.0418(18) Uani 1 1 d . . . H26A H 0.9712 0.2839 0.2057 0.050 Uiso 1 1 calc R . . C27 C 0.9057(7) 0.4493(7) 0.1691(6) 0.0412(18) Uani 1 1 d . . . H27A H 0.8240 0.4527 0.1892 0.049 Uiso 1 1 calc R . . C28 C 1.2188(8) 0.2297(6) 0.1628(6) 0.0405(18) Uani 1 1 d . . . H28A H 1.1738 0.1869 0.1520 0.049 Uiso 1 1 calc R . . H28B H 1.2738 0.2466 0.1109 0.049 Uiso 1 1 calc R . . C29 C 1.4035(7) 0.1853(6) 0.2965(6) 0.0381(17) Uani 1 1 d . . . C30 C 1.4650(6) 0.0931(6) 0.4046(6) 0.0338(16) Uani 1 1 d . . . C31 C 1.4030(6) 0.0165(6) 0.4306(6) 0.0334(16) Uani 1 1 d . . . C32 C 1.3006(7) 0.0575(6) 0.3389(6) 0.0357(16) Uani 1 1 d . . . C33 C 1.5644(7) 0.0780(6) 0.4741(6) 0.0383(17) Uani 1 1 d . . . H33A H 1.6063 0.1288 0.4573 0.046 Uiso 1 1 calc 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 Hg1 0.04399(17) 0.05044(19) 0.03850(18) -0.02403(14) 0.00869(12) -0.02309(14) Hg2 0.0594(2) 0.0591(2) 0.0413(2) -0.02888(16) 0.00279(14) -0.02226(16) I1 0.0453(3) 0.0422(3) 0.0369(3) -0.0223(2) 0.0036(2) -0.0126(2) I2 0.0456(3) 0.0656(4) 0.0533(3) -0.0261(3) 0.0068(2) -0.0305(3) I3 0.0770(4) 0.0687(4) 0.0450(3) -0.0386(3) -0.0055(3) -0.0070(3) I4 0.0527(3) 0.0487(3) 0.0504(3) -0.0223(3) 0.0036(2) -0.0073(3) O1 0.048(3) 0.042(3) 0.037(3) -0.019(2) -0.011(2) 0.002(2) O2 0.031(3) 0.056(3) 0.043(3) -0.029(3) 0.001(2) 0.000(2) O3 0.061(3) 0.040(3) 0.027(3) -0.016(2) -0.010(2) -0.001(3) O4 0.058(3) 0.032(3) 0.041(3) -0.023(2) 0.006(2) -0.001(2) O5 0.055(3) 0.059(3) 0.053(4) -0.026(3) 0.000(3) -0.037(3) O6 0.056(3) 0.038(3) 0.056(4) -0.011(3) 0.001(3) -0.026(3) N1 0.052(4) 0.043(4) 0.031(3) -0.019(3) 0.002(3) -0.020(3) N2 0.034(3) 0.040(3) 0.030(3) -0.020(3) 0.000(2) -0.013(3) N3 0.038(3) 0.039(3) 0.033(3) -0.021(3) 0.009(2) -0.017(3) N4 0.041(3) 0.031(3) 0.024(3) -0.016(2) 0.006(2) -0.018(2) N5 0.036(3) 0.049(4) 0.044(4) -0.029(3) 0.005(3) -0.016(3) N6 0.032(3) 0.028(3) 0.041(3) -0.019(3) 0.003(2) -0.010(2) C1 0.036(4) 0.048(5) 0.037(4) -0.015(4) -0.003(3) -0.012(3) C2 0.046(4) 0.028(4) 0.033(4) -0.010(3) 0.003(3) -0.009(3) C3 0.041(4) 0.034(4) 0.026(4) -0.016(3) 0.010(3) -0.016(3) C4 0.037(4) 0.043(4) 0.043(4) -0.024(4) 0.008(3) -0.014(3) C5 0.054(5) 0.049(5) 0.049(5) -0.032(4) 0.008(4) -0.015(4) C6 0.044(4) 0.049(4) 0.038(4) -0.026(4) 0.014(3) -0.026(4) C7 0.036(4) 0.028(3) 0.034(4) -0.017(3) 0.001(3) -0.010(3) C8 0.024(3) 0.028(3) 0.030(4) -0.012(3) -0.003(2) -0.012(3) C9 0.027(3) 0.028(3) 0.032(4) -0.017(3) 0.000(3) -0.010(3) C10 0.025(3) 0.033(4) 0.032(4) -0.013(3) -0.001(3) -0.011(3) C11 0.024(3) 0.033(4) 0.046(4) -0.024(3) -0.003(3) -0.006(3) C12 0.034(4) 0.040(4) 0.035(4) -0.015(3) 0.001(3) -0.010(3) C13 0.042(4) 0.031(4) 0.031(4) -0.015(3) -0.001(3) -0.009(3) C14 0.043(4) 0.027(3) 0.024(3) -0.020(3) 0.007(3) -0.015(3) C15 0.035(4) 0.034(4) 0.038(4) -0.025(3) 0.010(3) -0.014(3) C16 0.033(4) 0.034(4) 0.034(4) -0.020(3) 0.003(3) -0.009(3) C17 0.050(4) 0.038(4) 0.034(4) -0.023(3) 0.011(3) -0.023(3) C18 0.036(4) 0.035(4) 0.029(4) -0.018(3) 0.006(3) -0.012(3) C19 0.030(3) 0.027(3) 0.022(3) -0.013(3) 0.005(2) -0.009(3) C20 0.032(3) 0.025(3) 0.027(3) -0.014(3) 0.006(3) -0.006(3) C21 0.035(3) 0.028(3) 0.031(4) -0.014(3) 0.007(3) -0.012(3) C22 0.033(3) 0.032(3) 0.029(4) -0.016(3) 0.002(3) -0.006(3) C23 0.053(5) 0.040(4) 0.045(5) -0.024(4) 0.008(4) -0.029(4) C24 0.035(4) 0.043(4) 0.047(4) -0.026(4) 0.011(3) -0.020(3) C25 0.038(4) 0.037(4) 0.027(4) -0.022(3) 0.004(3) -0.015(3) C26 0.050(4) 0.043(4) 0.046(5) -0.027(4) 0.011(3) -0.025(4) C27 0.037(4) 0.052(5) 0.045(5) -0.030(4) 0.014(3) -0.021(4) C28 0.051(4) 0.033(4) 0.038(4) -0.020(3) 0.002(3) -0.013(3) C29 0.037(4) 0.030(4) 0.050(5) -0.023(3) 0.007(3) -0.013(3) C30 0.024(3) 0.034(4) 0.047(4) -0.020(3) 0.008(3) -0.015(3) C31 0.024(3) 0.031(4) 0.053(5) -0.026(3) 0.006(3) -0.011(3) C32 0.037(4) 0.039(4) 0.047(4) -0.030(4) 0.008(3) -0.020(3) C33 0.037(4) 0.041(4) 0.051(5) -0.026(4) 0.013(3) -0.025(3) _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 Hg1 N3 2.427(6) . ? Hg1 N5 2.554(6) . ? Hg1 I2 2.6228(10) . ? Hg1 I1 2.6664(10) . ? Hg2 N1 2.475(6) . ? Hg2 I3 2.6042(11) . ? Hg2 I4 2.6327(9) . ? Hg2 I1 3.1582(9) . ? O1 C7 1.201(8) . ? O2 C10 1.209(8) . ? O3 C18 1.193(8) . ? O4 C21 1.206(8) . ? O5 C32 1.186(8) . ? O6 C29 1.201(9) . ? N1 C1 1.349(10) . ? N1 C5 1.352(10) . ? N2 C7 1.393(9) . ? N2 C10 1.396(8) . ? N2 C6 1.464(9) . ? N3 C16 1.324(9) . ? N3 C12 1.330(8) . ? N4 C18 1.384(9) . ? N4 C21 1.416(8) . ? N4 C17 1.456(9) . ? N5 C27 1.332(10) . ? N5 C23 1.333(10) . ? N6 C32 1.389(9) . ? N6 C29 1.396(9) . ? N6 C28 1.459(9) . ? C1 C2 1.356(11) . ? C1 H1A 0.9300 . ? C2 C3 1.385(10) . ? C2 H2A 0.9300 . ? C3 C4 1.381(10) . ? C3 C6 1.501(10) . ? C4 C5 1.353(11) . ? C4 H4A 0.9300 . ? C5 H5A 0.9300 . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 C8 1.494(10) . ? C8 C11 1.377(10) . ? C8 C9 1.386(8) . ? C9 C11 1.391(10) 2_665 ? C9 C10 1.478(10) . ? C11 C9 1.391(10) 2_665 ? C11 H11A 0.9300 . ? C12 C13 1.360(10) . ? C12 H12A 0.9300 . ? C13 C14 1.397(10) . ? C13 H13A 0.9300 . ? C14 C15 1.379(9) . ? C14 C17 1.507(9) . ? C15 C16 1.368(10) . ? C15 H15A 0.9300 . ? C16 H16A 0.9300 . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C19 1.498(9) . ? C19 C22 1.379(10) . ? C19 C20 1.391(8) . ? C20 C22 1.388(10) 2_774 ? C20 C21 1.475(10) . ? C22 C20 1.388(10) 2_774 ? C22 H22A 0.9300 . ? C23 C24 1.383(10) . ? C23 H23A 0.9300 . ? C24 C25 1.381(10) . ? C24 H24A 0.9300 . ? C25 C26 1.384(10) . ? C25 C28 1.509(10) . ? C26 C27 1.380(11) . ? C26 H26A 0.9300 . ? C27 H27A 0.9300 . ? C28 H28A 0.9700 . ? C28 H28B 0.9700 . ? C29 C30 1.489(10) . ? C30 C33 1.384(10) . ? C30 C31 1.391(9) . ? C31 C33 1.370(10) 2_856 ? C31 C32 1.502(10) . ? C33 C31 1.370(10) 2_856 ? C33 H33A 0.9300 . ? 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 N3 Hg1 N5 97.6(2) . . ? N3 Hg1 I2 104.85(14) . . ? N5 Hg1 I2 100.41(13) . . ? N3 Hg1 I1 98.14(14) . . ? N5 Hg1 I1 92.68(13) . . ? I2 Hg1 I1 151.64(2) . . ? N1 Hg2 I3 108.29(14) . . ? N1 Hg2 I4 100.92(14) . . ? I3 Hg2 I4 145.98(3) . . ? N1 Hg2 I1 88.08(16) . . ? I3 Hg2 I1 96.35(3) . . ? I4 Hg2 I1 101.78(3) . . ? Hg1 I1 Hg2 87.35(3) . . ? C1 N1 C5 115.9(7) . . ? C1 N1 Hg2 121.0(5) . . ? C5 N1 Hg2 120.7(5) . . ? C7 N2 C10 111.5(6) . . ? C7 N2 C6 123.8(6) . . ? C10 N2 C6 124.7(6) . . ? C16 N3 C12 117.8(6) . . ? C16 N3 Hg1 117.1(4) . . ? C12 N3 Hg1 124.5(5) . . ? C18 N4 C21 111.3(6) . . ? C18 N4 C17 124.3(6) . . ? C21 N4 C17 124.2(6) . . ? C27 N5 C23 116.5(7) . . ? C27 N5 Hg1 119.3(5) . . ? C23 N5 Hg1 122.9(5) . . ? C32 N6 C29 112.6(6) . . ? C32 N6 C28 123.6(6) . . ? C29 N6 C28 123.7(6) . . ? N1 C1 C2 123.5(7) . . ? N1 C1 H1A 118.3 . . ? C2 C1 H1A 118.3 . . ? C1 C2 C3 119.8(7) . . ? C1 C2 H2A 120.1 . . ? C3 C2 H2A 120.1 . . ? C4 C3 C2 117.3(7) . . ? C4 C3 C6 120.7(6) . . ? C2 C3 C6 122.1(7) . . ? C5 C4 C3 119.9(7) . . ? C5 C4 H4A 120.1 . . ? C3 C4 H4A 120.1 . . ? N1 C5 C4 123.6(7) . . ? N1 C5 H5A 118.2 . . ? C4 C5 H5A 118.2 . . ? N2 C6 C3 111.9(6) . . ? N2 C6 H6A 109.2 . . ? C3 C6 H6A 109.2 . . ? N2 C6 H6B 109.2 . . ? C3 C6 H6B 109.2 . . ? H6A C6 H6B 107.9 . . ? O1 C7 N2 124.8(7) . . ? O1 C7 C8 129.1(7) . . ? N2 C7 C8 106.1(5) . . ? C11 C8 C9 123.2(6) . . ? C11 C8 C7 129.3(6) . . ? C9 C8 C7 107.5(6) . . ? C8 C9 C11 122.6(7) . 2_665 ? C8 C9 C10 108.4(6) . . ? C11 C9 C10 128.9(6) 2_665 . ? O2 C10 N2 123.6(7) . . ? O2 C10 C9 130.1(6) . . ? N2 C10 C9 106.3(5) . . ? C8 C11 C9 114.2(6) . 2_665 ? C8 C11 H11A 122.9 . . ? C9 C11 H11A 122.9 2_665 . ? N3 C12 C13 123.1(7) . . ? N3 C12 H12A 118.5 . . ? C13 C12 H12A 118.5 . . ? C12 C13 C14 119.7(6) . . ? C12 C13 H13A 120.1 . . ? C14 C13 H13A 120.1 . . ? C15 C14 C13 116.3(6) . . ? C15 C14 C17 121.3(6) . . ? C13 C14 C17 122.3(6) . . ? C16 C15 C14 120.4(6) . . ? C16 C15 H15A 119.8 . . ? C14 C15 H15A 119.8 . . ? N3 C16 C15 122.6(6) . . ? N3 C16 H16A 118.7 . . ? C15 C16 H16A 118.7 . . ? N4 C17 C14 112.1(6) . . ? N4 C17 H17A 109.2 . . ? C14 C17 H17A 109.2 . . ? N4 C17 H17B 109.2 . . ? C14 C17 H17B 109.2 . . ? H17A C17 H17B 107.9 . . ? O3 C18 N4 125.1(7) . . ? O3 C18 C19 128.2(7) . . ? N4 C18 C19 106.6(5) . . ? C22 C19 C20 122.9(6) . . ? C22 C19 C18 129.9(6) . . ? C20 C19 C18 107.3(6) . . ? C22 C20 C19 122.4(6) 2_774 . ? C22 C20 C21 128.7(6) 2_774 . ? C19 C20 C21 108.9(6) . . ? O4 C21 N4 124.1(7) . . ? O4 C21 C20 130.1(6) . . ? N4 C21 C20 105.8(5) . . ? C19 C22 C20 114.7(6) . 2_774 ? C19 C22 H22A 122.7 . . ? C20 C22 H22A 122.7 2_774 . ? N5 C23 C24 123.9(7) . . ? N5 C23 H23A 118.0 . . ? C24 C23 H23A 118.0 . . ? C25 C24 C23 119.0(7) . . ? C25 C24 H24A 120.5 . . ? C23 C24 H24A 120.5 . . ? C24 C25 C26 117.6(7) . . ? C24 C25 C28 120.5(7) . . ? C26 C25 C28 121.9(7) . . ? C27 C26 C25 119.3(7) . . ? C27 C26 H26A 120.4 . . ? C25 C26 H26A 120.4 . . ? N5 C27 C26 123.7(7) . . ? N5 C27 H27A 118.2 . . ? C26 C27 H27A 118.2 . . ? N6 C28 C25 112.6(6) . . ? N6 C28 H28A 109.1 . . ? C25 C28 H28A 109.1 . . ? N6 C28 H28B 109.1 . . ? C25 C28 H28B 109.1 . . ? H28A C28 H28B 107.8 . . ? O6 C29 N6 125.5(7) . . ? O6 C29 C30 128.6(7) . . ? N6 C29 C30 105.9(6) . . ? C33 C30 C31 121.6(7) . . ? C33 C30 C29 130.5(6) . . ? C31 C30 C29 107.9(6) . . ? C33 C31 C30 122.7(7) 2_856 . ? C33 C31 C32 129.2(6) 2_856 . ? C30 C31 C32 108.2(6) . . ? O5 C32 N6 125.6(7) . . ? O5 C32 C31 129.1(7) . . ? N6 C32 C31 105.3(6) . . ? C31 C33 C30 115.7(6) 2_856 . ? C31 C33 H33A 122.1 2_856 . ? C30 C33 H33A 122.1 . . ? _diffrn_measured_fraction_theta_max 0.959 _diffrn_reflns_theta_full 27.05 _diffrn_measured_fraction_theta_full 0.959 _refine_diff_density_max 1.650 _refine_diff_density_min -2.803 _refine_diff_density_rms 0.212