# Electronic Supplementary Material for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2009 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Guo-Yu Yang' _publ_contact_author_email YGY@FJIRSM.AC.CN _publ_section_title ; A novel layered aluminoborate [Zn(dien)2][{Al(OH)}{B5O9(OH)}] templated by transition metal complexes ; loop_ _publ_author_name 'Guo-Yu Yang' 'Guang-Zhen Liu' 'Shou-Tian Zheng' 'Jian Zhou' # Attachment 'cif.CIF' data_f _database_code_depnum_ccdc_archive 'CCDC 730172' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'Al B5 F H O10, C8 H26 N6 Zn' _chemical_formula_sum 'C8 H27 Al B5 F N6 O10 Zn' _chemical_formula_weight 532.76 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' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M Pc _symmetry_space_group_name_Hall 'P -2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' _cell_length_a 9.4750(19) _cell_length_b 10.600(2) _cell_length_c 13.314(4) _cell_angle_alpha 90.00 _cell_angle_beta 129.625(19) _cell_angle_gamma 90.00 _cell_volume 1030.0(5) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min 3.07 _cell_measurement_theta_max 27.53 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.13 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.718 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 548 _exptl_absorpt_coefficient_mu 1.306 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7711 _exptl_absorpt_correction_T_max 0.8486 _exptl_absorpt_process_details 'Jacobson, R. (1998) Private communication' _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(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 'Rigaku Mercury' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.31 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4130 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1130 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 27.53 _reflns_number_total 4130 _reflns_number_gt 2838 _reflns_threshold_expression >2sigma(I) _computing_data_collection CrystalClear _computing_cell_refinement CrystalClear _computing_data_reduction CrystalStructure _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. In order to prevent C, N, O, and B atoms going non-positive-definite or oblate anisotropic displacement ellipsoids, these atoms were refined by a soft restraint with a large esd (ISOR). ; _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^)+(0.0900P)^2^+4.5000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.02(3) _refine_ls_number_reflns 4130 _refine_ls_number_parameters 290 _refine_ls_number_restraints 176 _refine_ls_R_factor_all 0.0785 _refine_ls_R_factor_gt 0.0652 _refine_ls_wR_factor_ref 0.1889 _refine_ls_wR_factor_gt 0.1743 _refine_ls_goodness_of_fit_ref 1.015 _refine_ls_restrained_S_all 1.008 _refine_ls_shift/su_max 0.000 _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 Al1 Al -0.5194(3) 0.8233(2) -0.1259(2) 0.0149(5) Uani 1 1 d . . . B1 B 0.0841(13) 0.5677(9) 0.1394(10) 0.0149(19) Uani 1 1 d U . . B2 B -0.1373(14) 0.7378(10) 0.0307(10) 0.019(2) Uani 1 1 d U . . B3 B 0.1701(19) 0.7675(8) 0.0959(13) 0.0139(18) Uani 1 1 d U . . B4 B 0.3318(13) 0.8498(10) 0.0170(10) 0.020(2) Uani 1 1 d U . . B5 B 0.3786(13) 0.9546(10) 0.2004(10) 0.018(2) Uani 1 1 d U . . O1 O -0.6058(9) 0.6998(6) -0.2299(7) 0.0272(16) Uani 1 1 d U . . H1E H -0.7183 0.7112 -0.2909 0.041 Uiso 1 1 calc R . . O2 O -0.2934(10) 0.7850(6) -0.0099(7) 0.0280(16) Uani 1 1 d U . . O3 O -0.0177(9) 0.8004(6) 0.0243(7) 0.0230(14) Uani 1 1 d U . . O4 O 0.2157(8) 0.6386(6) 0.1547(6) 0.0192(13) Uani 1 1 d U . . O5 O -0.0838(8) 0.6163(6) 0.0879(6) 0.0185(13) Uani 1 1 d U . . F1 F 0.1120(8) 0.4441(6) 0.1729(7) 0.0380(15) Uani 1 1 d . . . O7 O 0.2142(10) 0.7683(6) 0.0062(7) 0.0225(14) Uani 1 1 d U . . O8 O 0.4014(9) 0.9482(6) 0.1063(7) 0.0241(15) Uani 1 1 d U . . O9 O 0.2892(8) 0.8588(6) 0.2049(6) 0.0222(14) Uani 1 1 d U . . O10 O 0.4616(10) 1.0467(7) 0.2900(8) 0.0320(17) Uani 1 1 d U . . O11 O 0.3791(10) 0.8433(8) -0.0584(7) 0.0334(17) Uani 1 1 d U . . Zn1 Zn 0.67733(10) 0.76481(8) 0.60847(9) 0.0153(2) Uani 1 1 d . . . N1 N 0.9048(9) 0.6420(7) 0.7541(7) 0.0156(15) Uani 1 1 d U . . H1A H 0.9642 0.6138 0.7244 0.019 Uiso 1 1 calc R . . H1B H 0.9874 0.6861 0.8302 0.019 Uiso 1 1 calc R . . N2 N 0.5283(10) 0.6150(7) 0.6225(7) 0.0174(15) Uani 1 1 d U . . H2C H 0.5192 0.6366 0.6859 0.021 Uiso 1 1 calc R . . N3 N 0.4019(10) 0.8282(7) 0.4652(8) 0.0179(16) Uani 1 1 d U . . H3B H 0.3913 0.9090 0.4848 0.022 Uiso 1 1 calc R . . H3A H 0.3731 0.8297 0.3848 0.022 Uiso 1 1 calc R . . N4 N 0.7570(9) 0.9015(7) 0.7564(7) 0.0129(14) Uani 1 1 d U . . H4A H 0.6556 0.9286 0.7452 0.016 Uiso 1 1 calc R . . H4B H 0.8373 0.8655 0.8377 0.016 Uiso 1 1 calc R . . N5 N 0.8147(10) 0.8967(7) 0.5744(7) 0.0136(14) Uani 1 1 d U . . H5C H 0.7295 0.9534 0.5101 0.016 Uiso 1 1 calc R . . N6 N 0.6749(11) 0.6645(8) 0.4507(8) 0.0256(18) Uani 1 1 d U . . H6A H 0.7383 0.5897 0.4829 0.031 Uiso 1 1 calc R . . H6B H 0.5564 0.6474 0.3778 0.031 Uiso 1 1 calc R . . C1 C 0.8315(12) 0.5318(8) 0.7791(9) 0.0204(19) Uani 1 1 d U . . H1C H 0.8361 0.5514 0.8539 0.025 Uiso 1 1 calc R . . H1D H 0.9100 0.4572 0.8026 0.025 Uiso 1 1 calc R . . C2 C 0.6375(12) 0.5011(9) 0.6619(10) 0.023(2) Uani 1 1 d U . . H2A H 0.6334 0.4706 0.5898 0.027 Uiso 1 1 calc R . . H2B H 0.5883 0.4340 0.6838 0.027 Uiso 1 1 calc R . . C3 C 0.3428(12) 0.6112(9) 0.4931(9) 0.0215(19) Uani 1 1 d U . . H3C H 0.2607 0.5568 0.4963 0.026 Uiso 1 1 calc R . . H3D H 0.3487 0.5769 0.4267 0.026 Uiso 1 1 calc R . . C4 C 0.2723(12) 0.7449(9) 0.4597(9) 0.023(2) Uani 1 1 d U . . H4C H 0.1516 0.7474 0.3710 0.027 Uiso 1 1 calc R . . H4D H 0.2559 0.7752 0.5220 0.027 Uiso 1 1 calc R . . C5 C 0.8452(13) 1.0091(9) 0.7458(9) 0.0219(19) Uani 1 1 d U . . H5A H 0.9330 1.0499 0.8321 0.026 Uiso 1 1 calc R . . H5B H 0.7512 1.0722 0.6844 0.026 Uiso 1 1 calc R . . C6 C 0.9451(13) 0.9649(9) 0.6977(9) 0.022(2) Uani 1 1 d U . . H6C H 0.9958 1.0383 0.6840 0.027 Uiso 1 1 calc R . . H6D H 1.0479 0.9088 0.7633 0.027 Uiso 1 1 calc R . . C7 C 0.9040(12) 0.8317(8) 0.5322(9) 0.0172(18) Uani 1 1 d U . . H7A H 1.0059 0.7789 0.6039 0.021 Uiso 1 1 calc R . . H7B H 0.9546 0.8936 0.5069 0.021 Uiso 1 1 calc R . . C8 C 0.7624(12) 0.7500(8) 0.4170(9) 0.0192(18) Uani 1 1 d U . . H8A H 0.6680 0.8041 0.3426 0.023 Uiso 1 1 calc R . . H8B H 0.8215 0.6996 0.3902 0.023 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 Al1 0.0123(11) 0.0190(13) 0.0131(13) 0.0002(10) 0.0080(11) -0.0020(10) B1 0.017(3) 0.017(4) 0.018(4) -0.001(3) 0.014(3) -0.005(3) B2 0.022(4) 0.019(4) 0.020(4) -0.003(3) 0.014(3) 0.001(3) B3 0.018(3) 0.010(3) 0.018(4) -0.001(3) 0.013(3) -0.005(3) B4 0.017(4) 0.025(4) 0.019(4) 0.008(3) 0.012(3) 0.012(3) B5 0.015(3) 0.019(4) 0.019(4) -0.001(3) 0.010(3) -0.001(3) O1 0.026(3) 0.032(3) 0.026(3) -0.017(2) 0.018(3) -0.018(2) O2 0.028(3) 0.031(3) 0.028(3) 0.004(3) 0.019(3) 0.009(3) O3 0.027(3) 0.022(3) 0.021(3) 0.005(2) 0.016(2) 0.004(2) O4 0.015(3) 0.020(3) 0.023(3) 0.006(2) 0.012(2) -0.001(2) O5 0.020(3) 0.020(3) 0.023(3) 0.002(2) 0.017(2) -0.001(2) F1 0.033(3) 0.036(4) 0.045(4) 0.005(3) 0.025(3) -0.004(3) O7 0.028(3) 0.020(3) 0.021(3) -0.002(2) 0.016(2) -0.004(2) O8 0.022(3) 0.028(3) 0.023(3) 0.005(2) 0.015(2) -0.006(2) O9 0.020(3) 0.031(3) 0.020(3) -0.006(2) 0.015(2) -0.009(2) O10 0.027(3) 0.029(3) 0.040(3) -0.010(3) 0.021(3) -0.004(3) O11 0.028(3) 0.051(4) 0.028(3) 0.000(3) 0.021(3) 0.008(3) Zn1 0.0139(4) 0.0188(5) 0.0143(4) 0.0010(5) 0.0094(3) 0.0023(5) N1 0.013(3) 0.016(3) 0.018(3) -0.004(2) 0.010(2) 0.000(2) N2 0.015(3) 0.017(3) 0.016(3) 0.001(3) 0.007(3) 0.002(2) N3 0.017(3) 0.021(3) 0.016(3) -0.001(3) 0.011(3) 0.003(2) N4 0.009(3) 0.017(3) 0.014(3) 0.002(2) 0.008(2) 0.001(2) N5 0.017(3) 0.015(3) 0.012(3) 0.006(2) 0.011(2) 0.006(2) N6 0.027(3) 0.030(4) 0.024(3) 0.002(3) 0.018(3) 0.007(3) C1 0.018(3) 0.020(4) 0.017(4) 0.009(3) 0.009(3) 0.008(3) C2 0.022(4) 0.022(4) 0.027(4) 0.000(3) 0.016(3) 0.002(3) C3 0.017(3) 0.022(4) 0.022(4) 0.000(3) 0.011(3) -0.004(3) C4 0.018(3) 0.030(4) 0.022(4) 0.009(3) 0.014(3) 0.003(3) C5 0.026(4) 0.022(4) 0.024(4) -0.001(3) 0.019(3) 0.003(3) C6 0.023(4) 0.021(4) 0.026(4) 0.001(3) 0.017(3) -0.002(3) C7 0.022(3) 0.017(3) 0.019(3) 0.007(3) 0.016(3) 0.007(3) C8 0.021(3) 0.025(4) 0.016(3) -0.001(3) 0.014(3) 0.004(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 Al1 O1 1.690(7) . ? Al1 O11 1.697(7) 1_455 ? Al1 O2 1.708(7) . ? Al1 O10 1.711(8) 2_474 ? B1 F1 1.354(12) . ? B1 O4 1.356(11) . ? B1 O5 1.369(11) . ? B2 O2 1.308(12) . ? B2 O3 1.362(13) . ? B2 O5 1.416(12) . ? B3 O3 1.426(15) . ? B3 O9 1.493(13) . ? B3 O4 1.495(11) . ? B3 O7 1.495(15) . ? B4 O11 1.337(12) . ? B4 O7 1.344(13) . ? B4 O8 1.392(13) . ? B5 O10 1.341(12) . ? B5 O9 1.349(12) . ? B5 O8 1.402(13) . ? O1 H1E 0.8400 . ? O10 Al1 1.711(8) 2_675 ? O11 Al1 1.697(7) 1_655 ? Zn1 N3 2.133(7) . ? Zn1 N5 2.146(7) . ? Zn1 N4 2.157(7) . ? Zn1 N1 2.184(7) . ? Zn1 N2 2.211(7) . ? Zn1 N6 2.341(8) . ? N1 C1 1.501(11) . ? N1 H1A 0.9200 . ? N1 H1B 0.9200 . ? N2 C2 1.452(11) . ? N2 C3 1.482(12) . ? N2 H2C 0.9300 . ? N3 C4 1.476(11) . ? N3 H3B 0.9200 . ? N3 H3A 0.9200 . ? N4 C5 1.473(11) . ? N4 H4A 0.9200 . ? N4 H4B 0.9200 . ? N5 C7 1.454(11) . ? N5 C6 1.469(12) . ? N5 H5C 0.9300 . ? N6 C8 1.478(12) . ? N6 H6A 0.9200 . ? N6 H6B 0.9200 . ? C1 C2 1.504(12) . ? C1 H1C 0.9900 . ? C1 H1D 0.9900 . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.508(13) . ? C3 H3C 0.9900 . ? C3 H3D 0.9900 . ? C4 H4C 0.9900 . ? C4 H4D 0.9900 . ? C5 C6 1.516(12) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 H6C 0.9900 . ? C6 H6D 0.9900 . ? C7 C8 1.509(12) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? 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 O1 Al1 O11 112.9(4) . 1_455 ? O1 Al1 O2 103.3(4) . . ? O11 Al1 O2 111.0(4) 1_455 . ? O1 Al1 O10 107.1(4) . 2_474 ? O11 Al1 O10 112.8(4) 1_455 2_474 ? O2 Al1 O10 109.3(4) . 2_474 ? F1 B1 O4 121.3(8) . . ? F1 B1 O5 116.7(7) . . ? O4 B1 O5 122.0(8) . . ? O2 B2 O3 123.7(9) . . ? O2 B2 O5 119.5(9) . . ? O3 B2 O5 116.8(8) . . ? O3 B3 O9 109.8(8) . . ? O3 B3 O4 113.2(8) . . ? O9 B3 O4 107.2(9) . . ? O3 B3 O7 109.3(9) . . ? O9 B3 O7 110.5(8) . . ? O4 B3 O7 106.8(8) . . ? O11 B4 O7 122.6(9) . . ? O11 B4 O8 118.5(9) . . ? O7 B4 O8 118.9(9) . . ? O10 B5 O9 122.5(9) . . ? O10 B5 O8 119.5(8) . . ? O9 B5 O8 117.6(8) . . ? Al1 O1 H1E 109.5 . . ? B2 O2 Al1 154.1(7) . . ? B2 O3 B3 124.9(8) . . ? B1 O4 B3 119.8(8) . . ? B1 O5 B2 121.0(7) . . ? B4 O7 B3 123.6(8) . . ? B4 O8 B5 122.7(7) . . ? B5 O9 B3 123.5(8) . . ? B5 O10 Al1 157.8(7) . 2_675 ? B4 O11 Al1 168.2(7) . 1_655 ? N3 Zn1 N5 99.6(3) . . ? N3 Zn1 N4 97.0(3) . . ? N5 Zn1 N4 81.3(3) . . ? N3 Zn1 N1 159.0(3) . . ? N5 Zn1 N1 100.8(3) . . ? N4 Zn1 N1 91.0(3) . . ? N3 Zn1 N2 79.6(3) . . ? N5 Zn1 N2 172.7(3) . . ? N4 Zn1 N2 106.0(3) . . ? N1 Zn1 N2 79.5(3) . . ? N3 Zn1 N6 92.0(3) . . ? N5 Zn1 N6 76.5(3) . . ? N4 Zn1 N6 157.2(3) . . ? N1 Zn1 N6 88.0(3) . . ? N2 Zn1 N6 96.2(3) . . ? C1 N1 Zn1 109.1(5) . . ? C1 N1 H1A 109.9 . . ? Zn1 N1 H1A 109.9 . . ? C1 N1 H1B 109.9 . . ? Zn1 N1 H1B 109.9 . . ? H1A N1 H1B 108.3 . . ? C2 N2 C3 116.1(7) . . ? C2 N2 Zn1 106.4(5) . . ? C3 N2 Zn1 105.6(5) . . ? C2 N2 H2C 109.5 . . ? C3 N2 H2C 109.5 . . ? Zn1 N2 H2C 109.5 . . ? C4 N3 Zn1 111.1(5) . . ? C4 N3 H3B 109.4 . . ? Zn1 N3 H3B 109.4 . . ? C4 N3 H3A 109.4 . . ? Zn1 N3 H3A 109.4 . . ? H3B N3 H3A 108.0 . . ? C5 N4 Zn1 108.8(5) . . ? C5 N4 H4A 109.9 . . ? Zn1 N4 H4A 109.9 . . ? C5 N4 H4B 109.9 . . ? Zn1 N4 H4B 109.9 . . ? H4A N4 H4B 108.3 . . ? C7 N5 C6 112.5(7) . . ? C7 N5 Zn1 110.7(5) . . ? C6 N5 Zn1 106.0(5) . . ? C7 N5 H5C 109.2 . . ? C6 N5 H5C 109.2 . . ? Zn1 N5 H5C 109.2 . . ? C8 N6 Zn1 107.9(6) . . ? C8 N6 H6A 110.1 . . ? Zn1 N6 H6A 110.1 . . ? C8 N6 H6B 110.1 . . ? Zn1 N6 H6B 110.1 . . ? H6A N6 H6B 108.4 . . ? N1 C1 C2 111.7(7) . . ? N1 C1 H1C 109.3 . . ? C2 C1 H1C 109.3 . . ? N1 C1 H1D 109.3 . . ? C2 C1 H1D 109.3 . . ? H1C C1 H1D 107.9 . . ? N2 C2 C1 108.2(7) . . ? N2 C2 H2A 110.1 . . ? C1 C2 H2A 110.1 . . ? N2 C2 H2B 110.1 . . ? C1 C2 H2B 110.1 . . ? H2A C2 H2B 108.4 . . ? N2 C3 C4 106.9(7) . . ? N2 C3 H3C 110.3 . . ? C4 C3 H3C 110.3 . . ? N2 C3 H3D 110.3 . . ? C4 C3 H3D 110.3 . . ? H3C C3 H3D 108.6 . . ? N3 C4 C3 110.5(7) . . ? N3 C4 H4C 109.6 . . ? C3 C4 H4C 109.6 . . ? N3 C4 H4D 109.6 . . ? C3 C4 H4D 109.6 . . ? H4C C4 H4D 108.1 . . ? N4 C5 C6 110.3(7) . . ? N4 C5 H5A 109.6 . . ? C6 C5 H5A 109.6 . . ? N4 C5 H5B 109.6 . . ? C6 C5 H5B 109.6 . . ? H5A C5 H5B 108.1 . . ? N5 C6 C5 108.5(7) . . ? N5 C6 H6C 110.0 . . ? C5 C6 H6C 110.0 . . ? N5 C6 H6D 110.0 . . ? C5 C6 H6D 110.0 . . ? H6C C6 H6D 108.4 . . ? N5 C7 C8 107.8(7) . . ? N5 C7 H7A 110.2 . . ? C8 C7 H7A 110.2 . . ? N5 C7 H7B 110.2 . . ? C8 C7 H7B 110.2 . . ? H7A C7 H7B 108.5 . . ? N6 C8 C7 110.5(7) . . ? N6 C8 H8A 109.5 . . ? C7 C8 H8A 109.6 . . ? N6 C8 H8B 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 108.1 . . ? 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 O3 B2 O2 Al1 80.8(19) . . . . ? O5 B2 O2 Al1 -100.9(17) . . . . ? O1 Al1 O2 B2 37.8(17) . . . . ? O11 Al1 O2 B2 159.0(16) 1_455 . . . ? O10 Al1 O2 B2 -75.9(17) 2_474 . . . ? O2 B2 O3 B3 163.0(10) . . . . ? O5 B2 O3 B3 -15.3(14) . . . . ? O9 B3 O3 B2 -105.3(9) . . . . ? O4 B3 O3 B2 14.4(14) . . . . ? O7 B3 O3 B2 133.3(8) . . . . ? F1 B1 O4 B3 169.3(9) . . . . ? O5 B1 O4 B3 -9.8(14) . . . . ? O3 B3 O4 B1 -1.5(13) . . . . ? O9 B3 O4 B1 119.7(9) . . . . ? O7 B3 O4 B1 -121.8(9) . . . . ? F1 B1 O5 B2 -169.8(8) . . . . ? O4 B1 O5 B2 9.4(13) . . . . ? O2 B2 O5 B1 -175.5(9) . . . . ? O3 B2 O5 B1 2.9(13) . . . . ? O11 B4 O7 B3 175.2(9) . . . . ? O8 B4 O7 B3 -7.6(13) . . . . ? O3 B3 O7 B4 114.6(9) . . . . ? O9 B3 O7 B4 -6.3(12) . . . . ? O4 B3 O7 B4 -122.6(9) . . . . ? O11 B4 O8 B5 -171.9(8) . . . . ? O7 B4 O8 B5 10.8(13) . . . . ? O10 B5 O8 B4 174.7(8) . . . . ? O9 B5 O8 B4 1.7(13) . . . . ? O10 B5 O9 B3 169.5(9) . . . . ? O8 B5 O9 B3 -17.7(13) . . . . ? O3 B3 O9 B5 -101.1(11) . . . . ? O4 B3 O9 B5 135.5(9) . . . . ? O7 B3 O9 B5 19.5(13) . . . . ? O9 B5 O10 Al1 -69(2) . . . 2_675 ? O8 B5 O10 Al1 118.2(18) . . . 2_675 ? O7 B4 O11 Al1 -106(4) . . . 1_655 ? O8 B4 O11 Al1 77(4) . . . 1_655 ? N3 Zn1 N1 C1 -6.8(11) . . . . ? N5 Zn1 N1 C1 -172.9(5) . . . . ? N4 Zn1 N1 C1 105.7(6) . . . . ? N2 Zn1 N1 C1 -0.4(5) . . . . ? N6 Zn1 N1 C1 -97.1(6) . . . . ? N3 Zn1 N2 C2 150.2(6) . . . . ? N4 Zn1 N2 C2 -115.5(6) . . . . ? N1 Zn1 N2 C2 -27.5(6) . . . . ? N6 Zn1 N2 C2 59.3(6) . . . . ? N3 Zn1 N2 C3 26.2(5) . . . . ? N4 Zn1 N2 C3 120.5(5) . . . . ? N1 Zn1 N2 C3 -151.4(6) . . . . ? N6 Zn1 N2 C3 -64.6(6) . . . . ? N5 Zn1 N3 C4 175.3(6) . . . . ? N4 Zn1 N3 C4 -102.4(6) . . . . ? N1 Zn1 N3 C4 9.1(12) . . . . ? N2 Zn1 N3 C4 2.7(6) . . . . ? N6 Zn1 N3 C4 98.6(6) . . . . ? N3 Zn1 N4 C5 -94.7(6) . . . . ? N5 Zn1 N4 C5 4.0(5) . . . . ? N1 Zn1 N4 C5 104.8(5) . . . . ? N2 Zn1 N4 C5 -175.8(5) . . . . ? N6 Zn1 N4 C5 17.6(10) . . . . ? N3 Zn1 N5 C7 -117.5(6) . . . . ? N4 Zn1 N5 C7 146.8(6) . . . . ? N1 Zn1 N5 C7 57.5(6) . . . . ? N6 Zn1 N5 C7 -27.8(6) . . . . ? N3 Zn1 N5 C6 120.1(6) . . . . ? N4 Zn1 N5 C6 24.5(5) . . . . ? N1 Zn1 N5 C6 -64.9(6) . . . . ? N6 Zn1 N5 C6 -150.2(6) . . . . ? N3 Zn1 N6 C8 97.7(6) . . . . ? N5 Zn1 N6 C8 -1.7(6) . . . . ? N4 Zn1 N6 C8 -15.4(11) . . . . ? N1 Zn1 N6 C8 -103.3(6) . . . . ? N2 Zn1 N6 C8 177.5(6) . . . . ? Zn1 N1 C1 C2 28.1(8) . . . . ? C3 N2 C2 C1 167.7(8) . . . . ? Zn1 N2 C2 C1 50.5(8) . . . . ? N1 C1 C2 N2 -54.0(10) . . . . ? C2 N2 C3 C4 -167.6(7) . . . . ? Zn1 N2 C3 C4 -50.0(8) . . . . ? Zn1 N3 C4 C3 -31.5(9) . . . . ? N2 C3 C4 N3 55.5(10) . . . . ? Zn1 N4 C5 C6 -31.7(8) . . . . ? C7 N5 C6 C5 -169.9(7) . . . . ? Zn1 N5 C6 C5 -48.7(8) . . . . ? N4 C5 C6 N5 55.1(10) . . . . ? C6 N5 C7 C8 171.7(7) . . . . ? Zn1 N5 C7 C8 53.2(7) . . . . ? Zn1 N6 C8 C7 29.7(8) . . . . ? N5 C7 C8 N6 -55.0(9) . . . . ? 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 O1 H1E F1 0.84 2.13 2.596(9) 115 2_464 N1 H1A F1 0.92 2.01 2.926(9) 176 2_665 N1 H1B O7 0.92 2.11 3.017(10) 169 1_656 N2 H2C O1 0.93 2.19 3.077(10) 159 1_656 N3 H3B O8 0.92 2.17 3.026(9) 154 2_575 N3 H3A O9 0.92 2.01 2.921(10) 171 . N4 H4A O10 0.92 2.28 3.152(9) 158 2_575 N4 H4A O8 0.92 2.29 3.049(9) 140 2_575 N4 H4B O3 0.92 2.04 2.952(9) 169 1_656 _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 27.53 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 2.228 _refine_diff_density_min -0.664 _refine_diff_density_rms 0.168