# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full CrystEngComm _journal_coden_cambridge 1350 _journal_year ? _journal_volume ? _journal_page_first ? loop_ _publ_author_name _publ_author_address E.Conterosito ;Dipartimento di Scienze e Tecnologie Avanzate and Nano-SiSTeMI Interdisciplinary Centre, Universit\`a del Piemonte Orientale ?A. Avogadro, Via T. Michel 11, 15121 Alessandria, Italy ; G.Croce ;Dipartimento di Scienze e Tecnologie Avanzate and Nano-SiSTeMI Interdisciplinary Centre, Universit\`a del Piemonte Orientale ?A. Avogadro, Via T. Michel 11, 15121 Alessandria, Italy ; E.Boccaleri ;Dipartimento di Scienze e Tecnologie Avanzate and Nano-SiSTeMI Interdisciplinary Centre, Universit\`a del Piemonte Orientale ?A. Avogadro, Via T. Michel 11, 15121 Alessandria, Italy ; L.Palin ;Dipartimento di Scienze e Tecnologie Avanzate and Nano-SiSTeMI Interdisciplinary Centre, Universit\`a del Piemonte Orientale ?A. Avogadro, Via T. Michel 11, 15121 Alessandria, Italy ; 'W.van Beek' ;Swiss-Norwegian Beamlines, ESRF, BP 220, F-38043 Grenoble Cedex, France' ; ; D.Viterbo ; ;Dipartimento di Scienze e Tecnologie Avanzate and Nano-SiSTeMI Interdisciplinary Centre, Universit\`a del Piemonte Orientale ?A. Avogadro, Via T. Michel 11, 15121 Alessandria, Italy ; M.Milanesio ;Dipartimento di Scienze e Tecnologie Avanzate and Nano-SiSTeMI Interdisciplinary Centre, Universit\`a del Piemonte Orientale ?A. Avogadro, Via T. Michel 11, 15121 Alessandria, Italy ; _publ_contact_author_address ;Dipartimento di Scienze e Tecnologie Avanzate and Nano-SiSTeMI Interdisciplinary Centre, Universit\`a del Piemonte Orientale ?A. Avogadro, Via T. Michel 11, 15121 Alessandria, Italy' ; _publ_contact_author_email marco.milanesio@mfn.unipmn.it _publ_contact_author_fax '+ 39 0131 360250' _publ_contact_author_phone '+ 39 0131 360226' _publ_contact_author_name 'Marco Milanesio' data_exp_254 _database_code_depnum_ccdc_archive 'CCDC 862338' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C10 H21 N O7 Zn' _chemical_formula_weight 332.65 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' Zn Zn 0.2839 1.4301 '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 6.0895(4) _cell_length_b 10.4778(9) _cell_length_c 11.4086(10) _cell_angle_alpha 73.688(7) _cell_angle_beta 77.256(7) _cell_angle_gamma 85.402(6) _cell_volume 681.28(9) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.612 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 348 _exptl_absorpt_coefficient_mu 1.830 _exptl_absorpt_correction_T_min 0.95126 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22337 _diffrn_reflns_av_R_equivalents 0.1748 _diffrn_reflns_av_sigmaI/netI 0.1764 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 4.38 _diffrn_reflns_theta_max 31.79 _reflns_number_total 4177 _reflns_number_gt 2066 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPRO 171.34.44(OXford Diffraction)' _computing_cell_refinement 'CrysAlisPRO 171.34.44(OXford Diffraction)' _computing_data_reduction 'CrysAlisPRO 171.34.44(OXford Diffraction)' _computing_structure_solution 'Sir2008 (Burla, 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2007)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, L. J., 1997)' _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^)+(0.1065P)^2^+2.9092P] 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 4177 _refine_ls_number_parameters 180 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1988 _refine_ls_R_factor_gt 0.0945 _refine_ls_wR_factor_ref 0.2695 _refine_ls_wR_factor_gt 0.2342 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _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 Zn1 Zn 0.50023(15) 0.29101(10) 0.79139(9) 0.0303(3) Uani 1 1 d . . . O6 O 0.0753(9) 0.1759(6) 0.9032(6) 0.0390(14) Uani 1 1 d . . . O7 O 0.9862(9) 0.5704(6) 0.7060(6) 0.0403(14) Uani 1 1 d . . . O5 O 0.6708(10) 0.1179(6) 0.8865(6) 0.0415(15) Uani 1 1 d . . . O4 O 0.7702(9) 0.4011(6) 0.7453(6) 0.0395(14) Uani 1 1 d . . . O1 O 0.9858(11) 0.1583(7) 0.3911(6) 0.0529(17) Uani 1 1 d . . . H1 H 1.0022 0.2384 0.3592 0.079 Uiso 1 1 calc R . . O2 O 0.3318(10) 0.4186(6) 0.6523(6) 0.0407(15) Uani 1 1 d . . . O3 O 0.2834(10) 0.3238(6) 0.9329(6) 0.0421(15) Uani 1 1 d . . . N1 N 0.5215(10) 0.1718(7) 0.6678(6) 0.0285(14) Uani 1 1 d . . . C4 C 0.2936(13) 0.3564(8) 0.5632(8) 0.0351(19) Uani 1 1 d . . . H5A H 0.4025 0.3865 0.4855 0.042 Uiso 1 1 calc R . . H5B H 0.1440 0.3797 0.5465 0.042 Uiso 1 1 calc R . . C9 C 0.6035(15) 0.5981(10) 0.7978(10) 0.048(2) Uani 1 1 d . . . H8B H 0.6550 0.6844 0.7916 0.072 Uiso 1 1 calc R . . H8C H 0.5439 0.5540 0.8837 0.072 Uiso 1 1 calc R . . H8A H 0.4879 0.6075 0.7505 0.072 Uiso 1 1 calc R . . C8 C 0.5177(15) 0.0341(8) 0.7473(9) 0.038(2) Uani 1 1 d . . . H7A H 0.5476 -0.0270 0.6953 0.046 Uiso 1 1 calc R . . H7B H 0.3697 0.0155 0.8007 0.046 Uiso 1 1 calc R . . C10 C -0.0900(15) 0.2914(11) 1.0525(9) 0.052(3) Uani 1 1 d . . . H9A H -0.0433 0.3583 1.0841 0.077 Uiso 1 1 calc R . . H9B H -0.1301 0.2127 1.1197 0.077 Uiso 1 1 calc R . . H9C H -0.2178 0.3239 1.0155 0.077 Uiso 1 1 calc R . . C5 C 0.7978(12) 0.5169(8) 0.7466(8) 0.0322(18) Uani 1 1 d . . . C1 C 0.7727(15) 0.1358(9) 0.4651(9) 0.044(2) Uani 1 1 d . . . H2A H 0.7529 0.0409 0.5010 0.052 Uiso 1 1 calc R . . H2B H 0.6619 0.1682 0.4136 0.052 Uiso 1 1 calc R . . C6 C 0.0987(13) 0.2591(9) 0.9562(8) 0.0354(19) Uani 1 1 d . . . C2 C 0.7314(12) 0.2042(9) 0.5698(8) 0.0331(18) Uani 1 1 d . . . H3A H 0.8584 0.1831 0.6109 0.040 Uiso 1 1 calc R . . H3B H 0.7310 0.2995 0.5321 0.040 Uiso 1 1 calc R . . C3 C 0.3161(13) 0.2064(8) 0.6144(8) 0.0342(18) Uani 1 1 d . . . H4B H 0.1844 0.1736 0.6785 0.041 Uiso 1 1 calc R . . H4A H 0.3247 0.1642 0.5479 0.041 Uiso 1 1 calc R . . C7 C 0.6930(15) 0.0136(8) 0.8265(9) 0.038(2) Uani 1 1 d . . . H6B H 0.6726 -0.0717 0.8887 0.046 Uiso 1 1 calc R . . H6A H 0.8425 0.0141 0.7745 0.046 Uiso 1 1 calc R . . H101 H 0.238(17) 0.463(10) 0.675(9) 0.046 Uiso 1 1 d . . . H102 H 0.825(17) 0.138(9) 0.866(9) 0.046 Uiso 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 Zn1 0.0253(5) 0.0319(5) 0.0341(6) -0.0102(4) -0.0034(4) -0.0053(3) O6 0.029(3) 0.047(4) 0.045(4) -0.023(3) 0.001(3) -0.008(3) O7 0.027(3) 0.028(3) 0.061(4) -0.009(3) 0.002(3) -0.008(2) O5 0.036(3) 0.037(3) 0.055(4) -0.011(3) -0.021(3) 0.002(3) O4 0.031(3) 0.032(3) 0.060(4) -0.017(3) -0.014(3) 0.001(2) O1 0.056(4) 0.039(4) 0.051(4) -0.013(3) 0.015(3) 0.003(3) O2 0.033(3) 0.042(4) 0.055(4) -0.023(3) -0.017(3) 0.011(3) O3 0.037(3) 0.049(4) 0.041(4) -0.016(3) -0.002(3) -0.009(3) N1 0.022(3) 0.034(4) 0.030(3) -0.009(3) -0.005(3) -0.007(3) C4 0.028(4) 0.037(5) 0.041(5) -0.006(4) -0.013(4) -0.002(3) C9 0.039(5) 0.045(6) 0.062(6) -0.024(5) 0.000(5) -0.002(4) C8 0.040(5) 0.024(4) 0.051(5) -0.010(4) -0.011(4) -0.002(4) C10 0.037(5) 0.068(7) 0.047(6) -0.020(5) 0.005(4) -0.008(5) C5 0.026(4) 0.035(5) 0.040(5) -0.014(4) -0.011(4) 0.003(3) C1 0.042(5) 0.036(5) 0.048(6) -0.015(5) 0.008(4) -0.009(4) C6 0.028(4) 0.042(5) 0.031(5) -0.005(4) -0.005(4) 0.005(4) C2 0.023(4) 0.037(5) 0.039(5) -0.012(4) -0.002(3) -0.003(3) C3 0.024(4) 0.037(5) 0.043(5) -0.010(4) -0.011(4) -0.002(3) C7 0.041(4) 0.030(4) 0.047(5) -0.009(4) -0.021(4) 0.005(4) _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 Zn1 O3 1.941(6) . ? Zn1 O4 1.973(6) . ? Zn1 N1 2.109(6) . ? Zn1 O5 2.153(6) . ? Zn1 O2 2.160(6) . ? O6 C6 1.225(10) . ? O7 C5 1.252(9) . ? O5 C7 1.427(10) . ? O4 C5 1.243(9) . ? O1 C1 1.381(11) . ? O2 C4 1.420(10) . ? O3 C6 1.298(10) . ? N1 C8 1.472(11) . ? N1 C3 1.486(9) . ? N1 C2 1.491(10) . ? C4 C3 1.521(11) . ? C9 C5 1.509(11) . ? C8 C7 1.511(11) . ? C10 C6 1.493(12) . ? C1 C2 1.524(11) . ? 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 O3 Zn1 O4 112.9(2) . . ? O3 Zn1 N1 136.9(3) . . ? O4 Zn1 N1 110.2(2) . . ? O3 Zn1 O5 99.5(3) . . ? O4 Zn1 O5 92.8(2) . . ? N1 Zn1 O5 79.9(2) . . ? O3 Zn1 O2 95.0(3) . . ? O4 Zn1 O2 95.3(2) . . ? N1 Zn1 O2 79.2(2) . . ? O5 Zn1 O2 159.1(2) . . ? C7 O5 Zn1 112.2(4) . . ? C5 O4 Zn1 132.5(5) . . ? C4 O2 Zn1 113.6(5) . . ? C6 O3 Zn1 112.4(5) . . ? C8 N1 C3 111.7(6) . . ? C8 N1 C2 113.7(6) . . ? C3 N1 C2 111.9(6) . . ? C8 N1 Zn1 104.8(5) . . ? C3 N1 Zn1 105.1(5) . . ? C2 N1 Zn1 109.0(5) . . ? O2 C4 C3 109.0(7) . . ? N1 C8 C7 110.2(7) . . ? O4 C5 O7 121.7(7) . . ? O4 C5 C9 120.7(7) . . ? O7 C5 C9 117.6(7) . . ? O1 C1 C2 112.3(7) . . ? O6 C6 O3 123.1(7) . . ? O6 C6 C10 120.4(8) . . ? O3 C6 C10 116.4(8) . . ? N1 C2 C1 117.8(7) . . ? N1 C3 C4 110.4(6) . . ? O5 C7 C8 109.1(6) . . ? _diffrn_measured_fraction_theta_max 0.900 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.962 _refine_diff_density_max 1.282 _refine_diff_density_min -0.724 _refine_diff_density_rms 0.161 data_exp_263 _database_code_depnum_ccdc_archive 'CCDC 862339' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H42 N2 O16 Zn4' _chemical_formula_weight 828.04 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' 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' H H 0.0000 0.0000 '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 8.4232(5) _cell_length_b 10.0883(5) _cell_length_c 10.1361(6) _cell_angle_alpha 91.118(4) _cell_angle_beta 113.570(5) _cell_angle_gamma 98.367(5) _cell_volume 778.19(8) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour colorless _exptl_crystal_size_max 0.2781) _exptl_crystal_size_mid 0.01(7) _exptl_crystal_size_min 0.01(2) _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.767 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 424 _exptl_absorpt_coefficient_mu 3.117 _exptl_absorpt_correction_T_min 0.57302 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET) (compiled Jun 10 2008,16:49:55) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14250 _diffrn_reflns_av_R_equivalents 0.0368 _diffrn_reflns_av_sigmaI/netI 0.0340 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 4.10 _diffrn_reflns_theta_max 28.23 _reflns_number_total 3472 _reflns_number_gt 2613 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrysAlisPRO 171.34.44(OXford Diffraction)' _computing_cell_refinement 'CrysAlisPRO 171.34.44(OXford Diffraction)' _computing_data_reduction 'CrysAlisPRO 171.34.44(OXford Diffraction)' _computing_structure_solution 'Sir2008 (Burla, 2007)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2007)' _computing_molecular_graphics 'ORTEP3 for Windows (Farrugia, L. J., 1997)' _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^)+(0.0314P)^2^+0.5789P] 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 3472 _refine_ls_number_parameters 198 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0532 _refine_ls_R_factor_gt 0.0300 _refine_ls_wR_factor_ref 0.0696 _refine_ls_wR_factor_gt 0.0624 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.011 _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 C1 C 0.2252(4) 0.5218(3) 0.1965(3) 0.0333(7) Uani 1 1 d . . . H1A H 0.1376 0.4498 0.1319 0.040 Uiso 1 1 calc R . . H1B H 0.3365 0.5162 0.1911 0.040 Uiso 1 1 calc R . . C2 C 0.1717(4) 0.6568(3) 0.1505(3) 0.0323(7) Uani 1 1 d . . . H2A H 0.1797 0.6731 0.0592 0.039 Uiso 1 1 calc R . . H2B H 0.0508 0.6555 0.1370 0.039 Uiso 1 1 calc R . . C3 C 0.1992(4) 0.8821(3) 0.2617(3) 0.0345(7) Uani 1 1 d . . . H3A H 0.1247 0.8964 0.1633 0.041 Uiso 1 1 calc R . . H3B H 0.2867 0.9623 0.3032 0.041 Uiso 1 1 calc R . . C4 C 0.0895(4) 0.8578(3) 0.3486(3) 0.0387(7) Uani 1 1 d D . . H4A H 0.0485 0.9395 0.3632 0.046 Uiso 1 1 calc R . . H4B H -0.0119 0.7886 0.2982 0.046 Uiso 1 1 calc R . . C5 C 0.4608(4) 0.8049(3) 0.2559(3) 0.0348(7) Uani 1 1 d . . . H5A H 0.4559 0.8770 0.1932 0.042 Uiso 1 1 calc R . . H5B H 0.4915 0.7288 0.2167 0.042 Uiso 1 1 calc R . . C6 C 0.2846(4) 0.5152(3) 0.6908(3) 0.0302(6) Uani 1 1 d . . . C7 C 0.2797(5) 0.5239(4) 0.8372(3) 0.0459(9) Uani 1 1 d . . . H7A H 0.3749 0.5908 0.9001 0.069 Uiso 1 1 calc R . . H7B H 0.2912 0.4383 0.8766 0.069 Uiso 1 1 calc R . . H7C H 0.1701 0.5481 0.8285 0.069 Uiso 1 1 calc R . . C8 C 0.4006(4) 0.1490(3) 0.5930(3) 0.0351(7) Uani 1 1 d . . . H8A H 0.4202 0.0639 0.5611 0.042 Uiso 1 1 calc R . . H8B H 0.2852 0.1348 0.5951 0.042 Uiso 1 1 calc R . . C9 C -0.0624(4) 0.1702(3) 0.2251(3) 0.0305(7) Uani 1 1 d . . . C10 C -0.2382(5) 0.0816(4) 0.1560(4) 0.0494(9) Uani 1 1 d . . . H10A H -0.2584 0.0276 0.2266 0.074 Uiso 1 1 calc R . . H10B H -0.2407 0.0241 0.0784 0.074 Uiso 1 1 calc R . . H10C H -0.3282 0.1362 0.1189 0.074 Uiso 1 1 calc R . . N1 N 0.2871(3) 0.7658(2) 0.2612(2) 0.0277(5) Uani 1 1 d . . . O1 O 0.1997(3) 0.8156(2) 0.4850(2) 0.0357(5) Uani 1 1 d D . . O2 O 0.2413(3) 0.50737(19) 0.3397(2) 0.0339(5) Uani 1 1 d . . . O3 O 0.3694(3) 0.6140(2) 0.6593(2) 0.0363(5) Uani 1 1 d . . . O4 O 0.2029(3) 0.4108(2) 0.6096(2) 0.0448(6) Uani 1 1 d . . . O5 O 0.4054(2) 0.2452(2) 0.4934(2) 0.0314(5) Uani 1 1 d . . . O6 O -0.0179(3) 0.2214(2) 0.3550(2) 0.0362(5) Uani 1 1 d . . . O7 O 0.0333(3) 0.1952(3) 0.1616(3) 0.0515(6) Uani 1 1 d . . . Zn1 Zn 0.34942(4) 0.67516(3) 0.46687(3) 0.02537(10) Uani 1 1 d . . . Zn2 Zn 0.21071(4) 0.34345(3) 0.42395(3) 0.02812(10) Uani 1 1 d . . . O1W O -0.3429(5) -0.2052(4) -0.0972(5) 0.1045(14) Uani 1 1 d G . . H1WA H -0.2384 -0.2029 -0.0899 0.157 Uiso 1 1 d G . . H1WB H -0.4125 -0.2628 -0.1656 0.157 Uiso 1 1 d G . . H1 H 0.143(4) 0.803(7) 0.537(3) 0.157 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 C1 0.0431(18) 0.0279(14) 0.0247(14) -0.0001(11) 0.0121(13) -0.0014(13) C2 0.0352(17) 0.0305(15) 0.0254(14) 0.0041(11) 0.0072(12) 0.0029(13) C3 0.0358(17) 0.0270(14) 0.0379(16) 0.0098(12) 0.0116(14) 0.0059(13) C4 0.0364(18) 0.0343(16) 0.0478(19) 0.0117(14) 0.0169(15) 0.0135(14) C5 0.0351(17) 0.0362(16) 0.0345(16) 0.0100(13) 0.0176(13) -0.0008(14) C6 0.0303(16) 0.0337(15) 0.0292(14) 0.0060(12) 0.0138(13) 0.0081(13) C7 0.058(2) 0.0469(19) 0.0388(18) 0.0019(15) 0.0285(17) 0.0018(17) C8 0.0310(16) 0.0299(15) 0.0407(17) 0.0092(13) 0.0127(14) -0.0012(13) C9 0.0314(16) 0.0229(13) 0.0341(15) 0.0065(11) 0.0096(13) 0.0052(12) C10 0.044(2) 0.0443(19) 0.0422(18) 0.0008(15) 0.0046(15) -0.0089(16) N1 0.0284(13) 0.0240(11) 0.0287(12) 0.0039(9) 0.0104(10) 0.0018(10) O1 0.0386(12) 0.0354(11) 0.0416(12) 0.0097(9) 0.0228(10) 0.0122(10) O2 0.0486(13) 0.0228(10) 0.0281(10) 0.0018(8) 0.0158(9) -0.0009(9) O3 0.0413(13) 0.0355(11) 0.0299(10) 0.0044(9) 0.0147(9) -0.0010(10) O4 0.0615(16) 0.0358(12) 0.0401(12) -0.0054(10) 0.0298(12) -0.0085(11) O5 0.0249(10) 0.0326(10) 0.0329(10) 0.0114(8) 0.0087(8) 0.0012(8) O6 0.0311(11) 0.0396(12) 0.0359(11) -0.0044(9) 0.0152(9) -0.0034(9) O7 0.0537(16) 0.0607(16) 0.0473(14) 0.0103(12) 0.0303(12) 0.0025(13) Zn1 0.02767(19) 0.02182(17) 0.02551(17) 0.00260(12) 0.01080(14) 0.00076(13) Zn2 0.02931(19) 0.02211(17) 0.03117(18) 0.00306(13) 0.01207(15) -0.00052(14) O1W 0.084(2) 0.113(3) 0.122(3) -0.060(2) 0.065(2) -0.023(2) _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 C1 O2 1.415(3) . ? C1 C2 1.520(4) . ? C2 N1 1.476(3) . ? C3 N1 1.477(4) . ? C3 C4 1.511(4) . ? C4 O1 1.438(4) . ? C5 N1 1.481(4) . ? C5 C8 1.520(4) 2_666 ? C6 O4 1.250(3) . ? C6 O3 1.263(3) . ? C6 C7 1.502(4) . ? C8 O5 1.422(3) . ? C8 C5 1.520(4) 2_666 ? C9 O7 1.220(4) . ? C9 O6 1.290(3) . ? C9 C10 1.498(4) . ? N1 Zn1 2.190(2) . ? O1 Zn1 2.080(2) . ? O2 Zn2 1.9073(19) . ? O2 Zn1 1.9708(19) . ? O3 Zn1 2.007(2) . ? O4 Zn2 2.017(2) . ? O5 Zn2 1.935(2) . ? O5 Zn1 1.9778(19) 2_666 ? O6 Zn2 1.978(2) . ? Zn1 O5 1.9778(19) 2_666 ? 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 O2 C1 C2 109.7(2) . . ? N1 C2 C1 110.3(2) . . ? N1 C3 C4 110.3(2) . . ? O1 C4 C3 107.1(2) . . ? N1 C5 C8 109.8(2) . 2_666 ? O4 C6 O3 125.3(3) . . ? O4 C6 C7 117.2(3) . . ? O3 C6 C7 117.5(3) . . ? O5 C8 C5 111.4(2) . 2_666 ? O7 C9 O6 121.2(3) . . ? O7 C9 C10 122.2(3) . . ? O6 C9 C10 116.6(3) . . ? C2 N1 C3 112.5(2) . . ? C2 N1 C5 113.2(2) . . ? C3 N1 C5 112.8(2) . . ? C2 N1 Zn1 104.66(16) . . ? C3 N1 Zn1 109.30(17) . . ? C5 N1 Zn1 103.64(16) . . ? C4 O1 Zn1 113.60(18) . . ? C1 O2 Zn2 127.03(17) . . ? C1 O2 Zn1 113.02(16) . . ? Zn2 O2 Zn1 118.87(10) . . ? C6 O3 Zn1 130.79(18) . . ? C6 O4 Zn2 129.9(2) . . ? C8 O5 Zn2 116.19(18) . . ? C8 O5 Zn1 110.76(16) . 2_666 ? Zn2 O5 Zn1 123.85(10) . 2_666 ? C9 O6 Zn2 110.90(19) . . ? O2 Zn1 O5 119.16(9) . 2_666 ? O2 Zn1 O3 101.93(8) . . ? O5 Zn1 O3 102.52(8) 2_666 . ? O2 Zn1 O1 121.65(9) . . ? O5 Zn1 O1 113.40(9) 2_666 . ? O3 Zn1 O1 89.41(9) . . ? O2 Zn1 N1 82.89(8) . . ? O5 Zn1 N1 84.30(8) 2_666 . ? O3 Zn1 N1 167.95(9) . . ? O1 Zn1 N1 78.71(9) . . ? O2 Zn2 O5 117.90(9) . . ? O2 Zn2 O6 122.17(9) . . ? O5 Zn2 O6 111.63(9) . . ? O2 Zn2 O4 101.62(9) . . ? O5 Zn2 O4 102.07(9) . . ? O6 Zn2 O4 95.22(9) . . ? _diffrn_measured_fraction_theta_max 0.901 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 0.766 _refine_diff_density_min -0.488 _refine_diff_density_rms 0.080