# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Kawano, Masaki' _publ_contact_author_email mkawano@postech.ac.kr _publ_section_title ; Solid-Liquid Interface Synthesis of Microcrystalline Porous Coordination Networks ; #TrackingRef '- powder.cif' _publ_contact_author 'Masaki Kawano' loop_ _publ_author_name M.Kawano J.Marta-Rujas Y.Matsushita F.Izumi M.Fujita # Attachment '- ML2.cif' data_data _database_code_depnum_ccdc_archive 'CCDC 746217' #TrackingRef '- ML2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H24 Cl2 N12 O2 Zn' _chemical_formula_weight 793.03 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' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 43.862(10) _cell_length_b 3.8289(9) _cell_length_c 21.287(5) _cell_angle_alpha 90.00 _cell_angle_beta 109.309(2) _cell_angle_gamma 90.00 _cell_volume 3373.8(14) _cell_formula_units_Z 4 _cell_measurement_temperature 85(2) _cell_measurement_reflns_used 9999 _cell_measurement_theta_min 2.312 _cell_measurement_theta_max 27.666 _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.591 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1616.0 _exptl_absorpt_coefficient_mu 0.944 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.8871 _exptl_absorpt_correction_T_max 0.9906 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 85(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus rotating anode' _diffrn_radiation_monochromator 'focusing mirror' _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% none _diffrn_reflns_number 18009 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_sigmaI/netI 0.0389 _diffrn_reflns_limit_h_min -58 _diffrn_reflns_limit_h_max 56 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.31 _diffrn_reflns_theta_max 28.69 _reflns_number_total 4109 _reflns_number_gt 3221 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX-II' _computing_cell_refinement 'Bruker SAINT' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker XP' _computing_publication_material 'Bruker SHELXTL' _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. Water molecules are severly disordered in a channel. ; _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^)+(0.0502P)^2^+13.7953P] 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 4109 _refine_ls_number_parameters 268 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0697 _refine_ls_R_factor_gt 0.0503 _refine_ls_wR_factor_ref 0.1352 _refine_ls_wR_factor_gt 0.1269 _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_restrained_S_all 1.150 _refine_ls_shift/su_max 0.002 _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 0.5000 1.37929(15) 0.2500 0.02276(16) Uani 1 2 d S . . Cl Cl 0.524337(18) 1.6756(2) 0.34583(5) 0.0273(2) Uani 1 1 d . . . N1 N 0.45928(6) 1.1983(7) 0.26849(13) 0.0174(5) Uani 1 1 d . . . N2 N 0.35236(5) 0.6633(6) 0.24682(12) 0.0134(5) Uani 1 1 d . . . N3 N 0.38034(5) 0.6341(7) 0.36314(12) 0.0145(5) Uani 1 1 d . . . N4 N 0.32824(6) 0.3795(6) 0.31783(12) 0.0139(5) Uani 1 1 d . . . N5 N 0.35906(6) 0.1440(7) 0.56472(13) 0.0200(5) Uani 1 1 d . . . N6 N 0.24522(6) 0.2788(7) 0.08734(13) 0.0179(5) Uani 1 1 d . . . C1 C 0.27228(6) 0.2552(8) 0.20598(14) 0.0142(6) Uani 1 1 d . . . H1A H 0.2716 0.1912 0.2486 0.014(8) Uiso 1 1 calc R . . C3 C 0.45966(7) 1.1253(9) 0.33024(15) 0.0190(6) Uani 1 1 d . . . H3A H 0.4786 1.1761 0.3666 0.013(8) Uiso 1 1 calc R . . C4 C 0.43346(7) 0.9785(8) 0.34322(15) 0.0166(6) Uani 1 1 d . . . H4A H 0.4345 0.9283 0.3876 0.021(9) Uiso 1 1 calc R . . C5 C 0.40576(6) 0.9063(8) 0.29035(14) 0.0136(6) Uani 1 1 d . . . C6 C 0.40449(7) 0.9990(8) 0.22613(15) 0.0157(6) Uani 1 1 d . . . H6A H 0.3854 0.9646 0.1892 0.023(9) Uiso 1 1 calc R . . C7 C 0.43181(7) 1.1421(8) 0.21775(15) 0.0172(6) Uani 1 1 d . . . H7A H 0.4311 1.2036 0.1741 0.012(8) Uiso 1 1 calc R . . C8 C 0.37788(7) 0.7261(8) 0.30090(14) 0.0133(6) Uani 1 1 d . . . C9 C 0.32837(6) 0.4884(7) 0.25785(14) 0.0124(5) Uani 1 1 d . . . C10 C 0.35488(6) 0.4603(8) 0.36878(14) 0.0132(6) Uani 1 1 d . . . C11 C 0.29979(6) 0.4093(7) 0.19901(14) 0.0124(5) Uani 1 1 d . . . C12 C 0.29967(7) 0.4916(8) 0.13510(14) 0.0150(6) Uani 1 1 d . . . H12A H 0.3181 0.5941 0.1284 0.022(9) Uiso 1 1 calc R . . C13 C 0.27212(7) 0.4207(8) 0.08154(15) 0.0166(6) Uani 1 1 d . . . H13A H 0.2723 0.4760 0.0382 0.026(10) Uiso 1 1 calc R . . C14 C 0.24584(7) 0.1974(8) 0.14889(15) 0.0160(6) Uani 1 1 d . . . H14A H 0.2271 0.0939 0.1539 0.032(10) Uiso 1 1 calc R . . C15 C 0.35640(7) 0.3467(8) 0.43633(14) 0.0135(6) Uani 1 1 d . . . C16 C 0.38421(7) 0.3975(8) 0.49045(15) 0.0180(6) Uani 1 1 d . . . H16A H 0.4028 0.5019 0.4848 0.018(9) Uiso 1 1 calc R . . C17 C 0.38435(7) 0.2922(8) 0.55319(15) 0.0197(6) Uani 1 1 d . . . H17A H 0.4035 0.3276 0.5900 0.026(10) Uiso 1 1 calc R . . C18 C 0.33244(7) 0.0964(8) 0.51154(15) 0.0171(6) Uani 1 1 d . . . H18A H 0.3141 -0.0072 0.5184 0.029(10) Uiso 1 1 calc R . . C19 C 0.33015(7) 0.1892(8) 0.44748(15) 0.0154(6) Uani 1 1 d . . . H19A H 0.3109 0.1458 0.4115 0.019(9) Uiso 1 1 calc R . . O1W O 0.4769(4) 1.253(6) 0.5061(8) 0.055(7) Uiso 0.221(15) 1 d P . . O2W O 0.4760(3) 1.496(5) 0.4991(6) 0.082(6) Uiso 0.393(18) 1 d P . . O3W O 0.5000(5) 1.906(5) 0.4980(11) 0.017(7) Uiso 0.110(9) 1 d P . . O4W O 0.4717(5) 1.758(7) 0.5111(11) 0.045(9) Uiso 0.134(12) 1 d P . . O5W O 0.4984(5) 1.685(6) 0.4986(10) 0.040(8) Uiso 0.144(13) 1 d P . . 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 0.0126(2) 0.0240(3) 0.0359(3) 0.000 0.0138(2) 0.000 Cl 0.0164(4) 0.0256(4) 0.0431(5) -0.0070(4) 0.0141(3) -0.0034(3) N1 0.0120(11) 0.0193(13) 0.0221(14) -0.0019(11) 0.0072(10) -0.0017(10) N2 0.0111(11) 0.0150(12) 0.0138(12) -0.0012(10) 0.0039(9) -0.0005(9) N3 0.0119(11) 0.0164(12) 0.0148(12) -0.0011(10) 0.0040(9) -0.0004(9) N4 0.0126(11) 0.0145(12) 0.0135(12) -0.0002(10) 0.0031(9) 0.0004(9) N5 0.0228(13) 0.0215(14) 0.0149(13) 0.0002(11) 0.0052(10) -0.0013(11) N6 0.0147(12) 0.0204(13) 0.0170(13) -0.0020(10) 0.0031(10) -0.0006(10) C1 0.0131(13) 0.0157(13) 0.0143(14) -0.0007(11) 0.0052(11) -0.0003(11) C3 0.0115(13) 0.0235(16) 0.0208(16) -0.0045(13) 0.0037(11) -0.0016(12) C4 0.0141(13) 0.0203(15) 0.0154(14) -0.0017(12) 0.0050(11) -0.0006(11) C5 0.0109(12) 0.0127(13) 0.0191(14) -0.0012(11) 0.0074(11) 0.0017(10) C6 0.0118(13) 0.0195(15) 0.0165(14) 0.0006(12) 0.0055(11) 0.0006(11) C7 0.0145(13) 0.0190(15) 0.0195(15) -0.0017(12) 0.0074(12) 0.0002(11) C8 0.0113(12) 0.0138(13) 0.0151(14) -0.0015(11) 0.0047(11) 0.0004(10) C9 0.0110(12) 0.0134(13) 0.0123(13) -0.0009(11) 0.0032(10) 0.0024(10) C10 0.0115(12) 0.0138(14) 0.0144(14) -0.0013(11) 0.0043(11) 0.0019(10) C11 0.0116(12) 0.0117(13) 0.0132(13) -0.0010(11) 0.0033(10) 0.0013(10) C12 0.0124(13) 0.0184(14) 0.0142(14) 0.0001(11) 0.0046(11) -0.0005(11) C13 0.0176(14) 0.0185(15) 0.0133(14) -0.0008(12) 0.0046(11) 0.0004(12) C14 0.0111(13) 0.0192(15) 0.0167(14) -0.0006(12) 0.0032(11) 0.0000(11) C15 0.0152(13) 0.0135(14) 0.0121(13) -0.0012(11) 0.0050(11) 0.0011(11) C16 0.0143(13) 0.0203(15) 0.0181(15) -0.0002(12) 0.0038(12) -0.0021(12) C17 0.0194(15) 0.0226(16) 0.0127(15) -0.0003(12) -0.0006(12) -0.0037(12) C18 0.0167(13) 0.0186(15) 0.0179(15) -0.0001(12) 0.0082(12) -0.0003(12) C19 0.0130(13) 0.0178(15) 0.0149(14) -0.0007(11) 0.0038(11) 0.0010(11) _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 N1 2.071(2) . ? Zn1 N1 2.071(2) 2_655 ? Zn1 Cl 2.2689(10) . ? Zn1 Cl 2.2689(10) 2_655 ? N1 C3 1.339(4) . ? N1 C7 1.343(4) . ? N2 C9 1.332(4) . ? N2 C8 1.336(4) . ? N3 C10 1.339(4) . ? N3 C8 1.341(4) . ? N4 C10 1.341(4) . ? N4 C9 1.345(4) . ? N5 C17 1.339(4) . ? N5 C18 1.343(4) . ? N6 C14 1.338(4) . ? N6 C13 1.341(4) . ? C1 C14 1.393(4) . ? C1 C11 1.395(4) . ? C3 C4 1.387(4) . ? C4 C5 1.384(4) . ? C5 C6 1.396(4) . ? C5 C8 1.484(4) . ? C6 C7 1.382(4) . ? C9 C11 1.481(4) . ? C10 C15 1.483(4) . ? C11 C12 1.395(4) . ? C12 C13 1.387(4) . ? C15 C16 1.387(4) . ? C15 C19 1.388(4) . ? C16 C17 1.393(4) . ? C18 C19 1.380(4) . ? O1W O2W 0.94(2) . ? O1W O5W 1.15(3) 5_686 ? O1W O3W 1.21(3) 5_686 ? O1W O3W 1.71(3) 1_545 ? O2W O4W 1.07(3) . ? O2W O5W 1.22(3) . ? O2W O5W 1.30(3) 5_686 ? O3W O3W 0.72(4) 5_696 ? O3W O5W 0.85(2) . ? O3W O1W 1.21(3) 5_686 ? O3W O4W 1.48(3) . ? O3W O5W 1.57(4) 5_696 ? O3W O1W 1.71(3) 1_565 ? O4W O5W 1.32(3) . ? O5W O1W 1.15(3) 5_686 ? O5W O2W 1.30(3) 5_686 ? O5W O5W 1.42(5) 5_686 ? O5W O3W 1.57(4) 5_696 ? 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 N1 Zn1 N1 140.91(15) . 2_655 ? N1 Zn1 Cl 100.10(7) . . ? N1 Zn1 Cl 99.16(8) 2_655 . ? N1 Zn1 Cl 99.16(8) . 2_655 ? N1 Zn1 Cl 100.10(7) 2_655 2_655 ? Cl Zn1 Cl 119.99(5) . 2_655 ? C3 N1 C7 118.2(3) . . ? C3 N1 Zn1 121.7(2) . . ? C7 N1 Zn1 120.1(2) . . ? C9 N2 C8 115.1(2) . . ? C10 N3 C8 115.0(2) . . ? C10 N4 C9 114.8(2) . . ? C17 N5 C18 116.4(3) . . ? C14 N6 C13 116.8(3) . . ? C14 C1 C11 118.3(3) . . ? N1 C3 C4 122.6(3) . . ? C5 C4 C3 118.8(3) . . ? C4 C5 C6 119.1(3) . . ? C4 C5 C8 121.0(3) . . ? C6 C5 C8 119.9(3) . . ? C7 C6 C5 118.1(3) . . ? N1 C7 C6 123.0(3) . . ? N2 C8 N3 125.1(3) . . ? N2 C8 C5 116.8(2) . . ? N3 C8 C5 118.1(2) . . ? N2 C9 N4 125.1(3) . . ? N2 C9 C11 116.8(2) . . ? N4 C9 C11 118.1(2) . . ? N3 C10 N4 124.9(3) . . ? N3 C10 C15 117.5(2) . . ? N4 C10 C15 117.7(2) . . ? C1 C11 C12 118.4(3) . . ? C1 C11 C9 121.1(3) . . ? C12 C11 C9 120.5(2) . . ? C13 C12 C11 118.6(3) . . ? N6 C13 C12 123.9(3) . . ? N6 C14 C1 124.0(3) . . ? C16 C15 C19 118.1(3) . . ? C16 C15 C10 120.6(3) . . ? C19 C15 C10 121.3(3) . . ? C15 C16 C17 118.6(3) . . ? N5 C17 C16 123.9(3) . . ? N5 C18 C19 123.8(3) . . ? C18 C19 C15 119.2(3) . . ? O2W O1W O5W 76.5(19) . 5_686 ? O2W O1W O3W 118(2) . 5_686 ? O5W O1W O3W 42.2(14) 5_686 5_686 ? O2W O1W O3W 138(2) . 1_545 ? O5W O1W O3W 62.9(18) 5_686 1_545 ? O3W O1W O3W 20.8(17) 5_686 1_545 ? O1W O2W O4W 153(2) . . ? O1W O2W O5W 127(2) . . ? O4W O2W O5W 69.8(19) . . ? O1W O2W O5W 58.8(16) . 5_686 ? O4W O2W O5W 135(2) . 5_686 ? O5W O2W O5W 68(2) . 5_686 ? O3W O3W O5W 170(5) 5_696 . ? O3W O3W O1W 123(4) 5_696 5_686 ? O5W O3W O1W 65(2) . 5_686 ? O3W O3W O4W 109(4) 5_696 . ? O5W O3W O4W 62(2) . . ? O1W O3W O4W 127(2) 5_686 . ? O3W O3W O5W 5(3) 5_696 5_696 ? O5W O3W O5W 175(2) . 5_696 ? O1W O3W O5W 118.7(19) 5_686 5_696 ? O4W O3W O5W 113.8(18) . 5_696 ? O3W O3W O1W 37(3) 5_696 1_565 ? O5W O3W O1W 136(3) . 1_565 ? O1W O3W O1W 159.2(17) 5_686 1_565 ? O4W O3W O1W 73.5(15) . 1_565 ? O5W O3W O1W 40.6(10) 5_696 1_565 ? O2W O4W O5W 60.6(17) . . ? O2W O4W O3W 95(2) . . ? O5W O4W O3W 34.9(12) . . ? O3W O5W O1W 73(2) . 5_686 ? O3W O5W O2W 131(3) . . ? O1W O5W O2W 156(2) 5_686 . ? O3W O5W O2W 117(3) . 5_686 ? O1W O5W O2W 44.6(13) 5_686 5_686 ? O2W O5W O2W 112(2) . 5_686 ? O3W O5W O4W 83(2) . . ? O1W O5W O4W 155(3) 5_686 . ? O2W O5W O4W 49.5(14) . . ? O2W O5W O4W 157(2) 5_686 . ? O3W O5W O5W 170(4) . 5_686 ? O1W O5W O5W 98(2) 5_686 5_686 ? O2W O5W O5W 58.5(18) . 5_686 ? O2W O5W O5W 53.2(15) 5_686 5_686 ? O4W O5W O5W 106(3) . 5_686 ? O3W O5W O3W 5(2) . 5_696 ? O1W O5W O3W 76.5(18) 5_686 5_696 ? O2W O5W O3W 127.8(19) . 5_696 ? O2W O5W O3W 120.3(19) 5_686 5_696 ? O4W O5W O3W 78.9(18) . 5_696 ? O5W O5W O3W 172(3) 5_686 5_696 ? 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 N1 Zn1 N1 C3 87.6(2) 2_655 . . . ? Cl Zn1 N1 C3 -30.8(2) . . . . ? Cl Zn1 N1 C3 -153.7(2) 2_655 . . . ? N1 Zn1 N1 C7 -90.5(2) 2_655 . . . ? Cl Zn1 N1 C7 151.1(2) . . . . ? Cl Zn1 N1 C7 28.2(2) 2_655 . . . ? C7 N1 C3 C4 3.3(5) . . . . ? Zn1 N1 C3 C4 -174.9(2) . . . . ? N1 C3 C4 C5 -0.4(5) . . . . ? C3 C4 C5 C6 -3.1(4) . . . . ? C3 C4 C5 C8 175.6(3) . . . . ? C4 C5 C6 C7 3.5(4) . . . . ? C8 C5 C6 C7 -175.1(3) . . . . ? C3 N1 C7 C6 -2.8(4) . . . . ? Zn1 N1 C7 C6 175.4(2) . . . . ? C5 C6 C7 N1 -0.6(5) . . . . ? C9 N2 C8 N3 -1.5(4) . . . . ? C9 N2 C8 C5 177.3(2) . . . . ? C10 N3 C8 N2 1.4(4) . . . . ? C10 N3 C8 C5 -177.4(2) . . . . ? C4 C5 C8 N2 -179.1(3) . . . . ? C6 C5 C8 N2 -0.5(4) . . . . ? C4 C5 C8 N3 -0.2(4) . . . . ? C6 C5 C8 N3 178.5(3) . . . . ? C8 N2 C9 N4 0.8(4) . . . . ? C8 N2 C9 C11 -179.2(2) . . . . ? C10 N4 C9 N2 0.1(4) . . . . ? C10 N4 C9 C11 -180.0(2) . . . . ? C8 N3 C10 N4 -0.4(4) . . . . ? C8 N3 C10 C15 179.1(3) . . . . ? C9 N4 C10 N3 -0.2(4) . . . . ? C9 N4 C10 C15 -179.7(2) . . . . ? C14 C1 C11 C12 -1.2(4) . . . . ? C14 C1 C11 C9 178.0(3) . . . . ? N2 C9 C11 C1 -174.2(3) . . . . ? N4 C9 C11 C1 5.8(4) . . . . ? N2 C9 C11 C12 5.0(4) . . . . ? N4 C9 C11 C12 -174.9(3) . . . . ? C1 C11 C12 C13 0.8(4) . . . . ? C9 C11 C12 C13 -178.5(3) . . . . ? C14 N6 C13 C12 -1.2(5) . . . . ? C11 C12 C13 N6 0.5(5) . . . . ? C13 N6 C14 C1 0.8(4) . . . . ? C11 C1 C14 N6 0.5(5) . . . . ? N3 C10 C15 C16 -4.6(4) . . . . ? N4 C10 C15 C16 174.9(3) . . . . ? N3 C10 C15 C19 175.0(3) . . . . ? N4 C10 C15 C19 -5.5(4) . . . . ? C19 C15 C16 C17 -0.7(4) . . . . ? C10 C15 C16 C17 178.9(3) . . . . ? C18 N5 C17 C16 0.3(5) . . . . ? C15 C16 C17 N5 -0.1(5) . . . . ? C17 N5 C18 C19 0.3(5) . . . . ? N5 C18 C19 C15 -1.1(5) . . . . ? C16 C15 C19 C18 1.3(4) . . . . ? C10 C15 C19 C18 -178.3(3) . . . . ? O5W O1W O2W O4W -130(5) 5_686 . . . ? O3W O1W O2W O4W -136(5) 5_686 . . . ? O3W O1W O2W O4W -145(4) 1_545 . . . ? O5W O1W O2W O5W -9(3) 5_686 . . . ? O3W O1W O2W O5W -15(3) 5_686 . . . ? O3W O1W O2W O5W -24(4) 1_545 . . . ? O3W O1W O2W O5W -6(2) 5_686 . . 5_686 ? O3W O1W O2W O5W -15(2) 1_545 . . 5_686 ? O1W O2W O4W O5W 133(5) . . . . ? O5W O2W O4W O5W 22(3) 5_686 . . . ? O1W O2W O4W O3W 139(5) . . . . ? O5W O2W O4W O3W 6.4(16) . . . . ? O5W O2W O4W O3W 28(3) 5_686 . . . ? O3W O3W O4W O2W 176(4) 5_696 . . . ? O5W O3W O4W O2W -10(2) . . . . ? O1W O3W O4W O2W -17(3) 5_686 . . . ? O5W O3W O4W O2W 173.1(18) 5_696 . . . ? O1W O3W O4W O2W 168.4(19) 1_565 . . . ? O3W O3W O4W O5W -174(5) 5_696 . . . ? O1W O3W O4W O5W -7(2) 5_686 . . . ? O5W O3W O4W O5W -177(3) 5_696 . . . ? O1W O3W O4W O5W 178(3) 1_565 . . . ? O3W O3W O5W O1W -139(31) 5_696 . . 5_686 ? O4W O3W O5W O1W -174(2) . . . 5_686 ? O5W O3W O5W O1W -139(33) 5_696 . . 5_686 ? O1W O3W O5W O1W -176(3) 1_565 . . 5_686 ? O3W O3W O5W O2W 46(33) 5_696 . . . ? O1W O3W O5W O2W -175(4) 5_686 . . . ? O4W O3W O5W O2W 11(3) . . . . ? O5W O3W O5W O2W 46(35) 5_696 . . . ? O1W O3W O5W O2W 9(6) 1_565 . . . ? O3W O3W O5W O2W -132(30) 5_696 . . 5_686 ? O1W O3W O5W O2W 7(2) 5_686 . . 5_686 ? O4W O3W O5W O2W -167(3) . . . 5_686 ? O5W O3W O5W O2W -132(32) 5_696 . . 5_686 ? O1W O3W O5W O2W -169(2) 1_565 . . 5_686 ? O3W O3W O5W O4W 35(31) 5_696 . . . ? O1W O3W O5W O4W 174(2) 5_686 . . . ? O5W O3W O5W O4W 35(33) 5_696 . . . ? O1W O3W O5W O4W -2(4) 1_565 . . . ? O3W O3W O5W O5W -126(29) 5_696 . . 5_686 ? O1W O3W O5W O5W 13(21) 5_686 . . 5_686 ? O4W O3W O5W O5W -161(21) . . . 5_686 ? O5W O3W O5W O5W -126(32) 5_696 . . 5_686 ? O1W O3W O5W O5W -163(19) 1_565 . . 5_686 ? O1W O3W O5W O3W 139(31) 5_686 . . 5_696 ? O4W O3W O5W O3W -35(31) . . . 5_696 ? O5W O3W O5W O3W 0(2) 5_696 . . 5_696 ? O1W O3W O5W O3W -37(29) 1_565 . . 5_696 ? O1W O2W O5W O3W -170(3) . . . . ? O4W O2W O5W O3W -15(4) . . . . ? O5W O2W O5W O3W -178(5) 5_686 . . . ? O1W O2W O5W O1W 21(7) . . . 5_686 ? O4W O2W O5W O1W 176(6) . . . 5_686 ? O5W O2W O5W O1W 13(4) 5_686 . . 5_686 ? O1W O2W O5W O2W 8(3) . . . 5_686 ? O4W O2W O5W O2W 164(2) . . . 5_686 ? O5W O2W O5W O2W 0.000(1) 5_686 . . 5_686 ? O1W O2W O5W O4W -156(3) . . . . ? O5W O2W O5W O4W -164(2) 5_686 . . . ? O1W O2W O5W O5W 8(3) . . . 5_686 ? O4W O2W O5W O5W 164(2) . . . 5_686 ? O1W O2W O5W O3W -166(2) . . . 5_696 ? O4W O2W O5W O3W -11(2) . . . 5_696 ? O5W O2W O5W O3W -174(3) 5_686 . . 5_696 ? O2W O4W O5W O3W 169(3) . . . . ? O2W O4W O5W O1W -177(6) . . . 5_686 ? O3W O4W O5W O1W 15(5) . . . 5_686 ? O3W O4W O5W O2W -169(3) . . . . ? O2W O4W O5W O2W -41(6) . . . 5_686 ? O3W O4W O5W O2W 150(7) . . . 5_686 ? O2W O4W O5W O5W -15(2) . . . 5_686 ? O3W O4W O5W O5W 177(4) . . . 5_686 ? O2W O4W O5W O3W 171.5(19) . . . 5_696 ? O3W O4W O5W O3W 3(2) . . . 5_696 ? _diffrn_measured_fraction_theta_max 0.942 _diffrn_reflns_theta_full 28.69 _diffrn_measured_fraction_theta_full 0.942 _refine_diff_density_max 0.988 _refine_diff_density_min -0.581 _refine_diff_density_rms 0.097 # Attachment '- powder.cif' data_JK8_1_saddle_clbr _database_code_depnum_ccdc_archive 'CCDC 760714' _audit_creation_method RIETAN-FP _chemical_name_systematic ; ? ; _chemical_name_common Saddle-ClBr _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C18 Cl1 Br2 N6 Zn1.5' _chemical_formula_weight 1187.58 _pd_phase_name Saddle-ClBr _cell_length_a 29.902(3) _cell_length_b 12.891(1) _cell_length_c 12.747(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4913.51(95) _cell_formula_units_Z 8 _refine_ls_R_factor_gt 0.0136 _refine_ls_wR_factor_gt 0.0183 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 _exptl_special_details ; powder data ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 1.3 _diffrn_radiation_type Synchrotron _diffrn_radiation_source SPring-8 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x+1/2, -y, -z+1/2' '-x+1/2, y, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol N1 1.0 0.3871(45) 1.176(12) -0.703(16) Biso 10.229 N C2 1.0 0.3782(31) 1.267(31) -0.743(11) Biso 10.229 C C3 1.0 0.4088(62) 1.176(18) -0.614(21) Biso 10.229 C C4 1.0 0.3525(48) 1.270(22) -0.84(1) Biso 10.229 C N5 1.0 0.3872(45) 1.359(13) -0.705(17) Biso 10.229 N N6 1.0 0.4200(28) 1.261(21) -0.565(5) Biso 10.229 N C7 1.0 0.419(7) 1.075(16) -0.560(18) Biso 10.229 C C8 1.0 0.3532(45) 1.185(11) -0.908(13) Biso 10.229 C C9 1.0 0.3232(72) 1.35(1) -0.855(11) Biso 10.229 C C10 1.0 0.4083(64) 1.350(19) -0.613(23) Biso 10.229 C C11 1.0 0.4489(73) 1.074(12) -0.475(16) Biso 10.229 C C12 1.0 0.3956(53) 0.983(22) -0.586(11) Biso 10.229 C C13 1.0 0.3240(66) 1.193(12) -0.991(11) Biso 10.229 C C14 1.0 0.2946(45) 1.349(12) -0.939(15) Biso 10.229 C C15 1.0 0.421(6) 1.448(14) -0.556(17) Biso 10.229 C C16 1.0 0.453(5) 0.985(19) -0.418(11) Biso 10.229 C C17 1.0 0.4041(66) 0.897(13) -0.520(17) Biso 10.229 C N18 1.0 0.2959(31) 1.270(15) -1.0074(73) Biso 10.229 N C19 1.0 0.4052(42) 1.544(16) -0.58(1) Biso 10.229 C C20 1.0 0.447(7) 1.440(12) -0.464(14) Biso 10.229 C N21 1.0 0.4311(57) 0.8972(84) -0.438(12) Biso 10.229 N Zn22 0.500 0.25000 1.25000 -1.1221(21) Biso 10.229 Zn C23 1.0 0.4164(53) 1.628(14) -0.515(13) Biso 10.229 C C24 1.0 0.4568(44) 1.524(17) -0.401(12) Biso 10.229 C Zn25 1.0 0.43177(39) 0.7538(16) -0.339(1) Biso 10.229 Zn Cl26 0.500 0.25000 1.094(87) -1.189(51) Biso 10.229 Cl Cl27 0.500 0.25000 1.405(87) -1.19(5) Biso 10.229 Cl N28 1.0 0.4421(45) 1.6167(91) -0.427(11) Biso 10.229 N Br29 1.0 0.49338(39) 0.75232(83) -0.2289(6) Biso 10.229 Br Br30 1.0 0.36370(34) 0.71291(73) -0.26078(87) Biso 10.229 Br loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N1 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C2 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C3 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C4 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 N5 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 N6 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C7 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C8 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C9 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C10 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C11 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C12 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C13 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C14 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C15 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C16 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C17 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 N18 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C19 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C20 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 N21 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 Zn22 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C23 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 C24 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 Zn25 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 Cl26 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 Cl27 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 N28 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 Br29 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 Br30 0.12955 0.12955 0.12955 0.00000 0.00000 0.00000 #==END data_JK3_1G1(saddle-nitro) _database_code_depnum_ccdc_archive 'CCDC 760715' _audit_creation_method RIETAN-FP _chemical_name_systematic ; ? ; _chemical_name_common 'JK3 1G1(saddle-nitro)' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 Cl2 Br4 N13 Zn3 O2' _chemical_formula_weight 1305.227 _pd_phase_name JK3_1G1(saddle-nitro) _cell_length_a 12.941(1) _cell_length_b 32.046(2) _cell_length_c 6.1025(4) _cell_angle_alpha 90 _cell_angle_beta 97.429(4) _cell_angle_gamma 90 _cell_volume 2510(1) _cell_formula_units_Z 2 _refine_ls_R_factor_gt 0.0247 _refine_ls_wR_factor_gt 0.0317 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21 ' _symmetry_Int_Tables_number 4 _exptl_special_details ; powder data: X is a dummy atom for structural determination for the initial structure. ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 1.0 _diffrn_radiation_type Synchrotron _diffrn_radiation_source SPring-8 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol Zn1 1.0 0.15862 -0.28518 -1.78908 Biso 2.633 Zn Cl2 1.0 0.30896 -0.28861 -1.91144 Biso 2.633 Cl Cl3 1.0 -0.00351 -0.28424 -1.96255 Biso 2.633 Cl N4 1.0 0.17124 -0.32400 -1.50822 Biso 2.633 N N5 1.0 0.15448 -0.23502 -1.57906 Biso 2.633 N C6 1.0 0.25440 -0.34627 -1.44401 Biso 2.633 C C7 1.0 0.08821 -0.33108 -1.39969 Biso 2.633 C C8 1.0 0.23965 -0.21472 -1.50591 Biso 2.633 C C9 1.0 0.07089 -0.22856 -1.47149 Biso 2.633 C C10 1.0 0.26278 -0.37330 -1.27118 Biso 2.633 C C11 1.0 0.08665 -0.36076 -1.23162 Biso 2.633 C C12 1.0 0.24740 -0.19066 -1.32161 Biso 2.633 C C13 1.0 0.07139 -0.20464 -1.28747 Biso 2.633 C C14 1.0 0.17788 -0.38188 -1.16674 Biso 2.633 C C15 1.0 0.16269 -0.18480 -1.21208 Biso 2.633 C C16 1.0 0.19050 -0.41040 -0.97003 Biso 2.633 C C17 1.0 0.17359 -0.15885 -1.01476 Biso 2.633 C N18 1.0 0.28781 -0.42571 -0.90630 Biso 2.633 N N19 1.0 0.10546 -0.41929 -0.87049 Biso 2.633 N N20 1.0 0.26903 -0.14658 -0.94063 Biso 2.633 N N21 1.0 0.08880 -0.14879 -0.92813 Biso 2.633 N C22 1.0 0.29629 -0.44950 -0.72006 Biso 2.633 C C23 1.0 0.12925 -0.44212 -0.68227 Biso 2.633 C C24 1.0 0.28094 -0.12572 -0.75293 Biso 2.633 C C25 1.0 0.11019 -0.12607 -0.74168 Biso 2.633 C C26 1.0 0.39826 -0.46470 -0.62366 Biso 2.633 C N27 1.0 0.22084 -0.45741 -0.60024 Biso 2.633 N C28 1.0 0.04697 -0.45111 -0.54754 Biso 2.633 C C29 1.0 0.38676 -0.11616 -0.65224 Biso 2.633 C N30 1.0 0.20545 -0.11416 -0.64026 Biso 2.633 N C31 1.0 0.02496 -0.11520 -0.61830 Biso 2.633 C C32 1.0 0.40889 -0.48191 -0.41663 Biso 2.633 C C33 1.0 0.48446 -0.46131 -0.73113 Biso 2.633 C C34 1.0 -0.05669 -0.43913 -0.61994 Biso 2.633 C C35 1.0 0.07604 -0.46578 -0.33076 Biso 2.633 C C36 1.0 0.40178 -0.09718 -0.44202 Biso 2.633 C C37 1.0 0.47582 -0.12995 -0.74237 Biso 2.633 C C38 1.0 -0.07190 -0.13236 -0.67056 Biso 2.633 C C39 1.0 0.04598 -0.08899 -0.44039 Biso 2.633 C C40 1.0 0.50519 -0.49329 -0.31179 Biso 2.633 C C41 1.0 0.58050 -0.47228 -0.61219 Biso 2.633 C C42 1.0 -0.12781 -0.44479 -0.47719 Biso 2.633 C C43 1.0 -0.00001 -0.46869 -0.19805 Biso 2.633 C C44 1.0 0.50335 -0.08935 -0.34011 Biso 2.633 C C45 1.0 0.57364 -0.12150 -0.62353 Biso 2.633 C C46 1.0 -0.14520 -0.12063 -0.54227 Biso 2.633 C C47 1.0 -0.03310 -0.07835 -0.32509 Biso 2.633 C N48 1.0 0.59358 -0.48756 -0.40396 Biso 2.633 N N49 1.0 -0.10090 -0.46044 -0.27233 Biso 2.633 N N50 1.0 0.58942 -0.10058 -0.42958 Biso 2.633 N N51 1.0 -0.12769 -0.09336 -0.38190 Biso 2.633 N Zn52 1.0 0.72792 -0.47450 -0.18585 Biso 2.633 Zn Zn53 1.0 0.73487 -0.10118 -0.23568 Biso 2.633 Zn Br54 1.0 0.69110 -0.40430 -0.10122 Biso 2.633 Br Br55 1.0 0.76224 -0.52569 0.09820 Biso 2.633 Br Br56 1.0 0.73550 -0.16154 -0.00857 Biso 2.633 Br Br57 1.0 0.77644 -0.04187 -0.00908 Biso 2.633 Br N58 1.0 0.66494 0.71020 -0.64484 Biso 13.451 N C59 1.0 0.58672 0.69352 -0.52417 Biso 13.451 C O60 1.0 0.69186 0.74591 -0.60710 Biso 13.451 O O61 1.0 0.71799 0.68651 -0.73590 Biso 13.451 O C62 1.0 0.56648 0.71561 -0.34187 Biso 13.451 C C63 1.0 0.54009 0.65629 -0.58907 Biso 13.451 C C64 1.0 0.49950 0.69766 -0.21375 Biso 13.451 C C65 1.0 0.46634 0.63998 -0.46980 Biso 13.451 C C66 1.0 0.44910 0.66114 -0.28353 Biso 13.451 C #==END data_JK6_1G2(saddle-cyclohexane) _database_code_depnum_ccdc_archive 'CCDC 760716' _audit_creation_method RIETAN-FP _chemical_name_systematic ; ? ; _chemical_name_common 'JK6 1G2(saddle-cyclohexane)' _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C42 Cl2 Br4 N12 Zn3' _chemical_formula_weight 1259.22 _pd_phase_name JK6_1G2(saddle-cyclohexane) _cell_length_a 30.606(2) _cell_length_b 12.909(1) _cell_length_c 12.6197(9) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 4985.9(7) _cell_formula_units_Z 8 _refine_ls_R_factor_gt 0.0141 _refine_ls_wR_factor_gt 0.0189 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 _exptl_special_details ; powder data: X is a dummy atom for structural determination for the initial structure. ; _diffrn_ambient_temperature 298 _diffrn_radiation_wavelength 1.3 _diffrn_radiation_type Synchrotron _diffrn_radiation_source SPring-8 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' '-x+1/2, -y+1/2, z' 'x+1/2, y+1/2, -z' '-x, y+1/2, -z+1/2' 'x, -y+1/2, z+1/2' 'x+1/2, -y, -z+1/2' '-x+1/2, y, z+1/2' loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_thermal_displace_type _atom_site_B_iso_or_equiv _atom_site_type_symbol C1 0.500 -0.77819 -0.07641 -0.04064 Biso 1.303 C C2 0.500 -0.79833 0.00728 0.03152 Biso 1.303 C C3 0.500 -0.76743 -0.17529 0.02271 Biso 1.303 C C4 0.500 -0.76899 0.03429 0.12684 Biso 1.303 C C5 0.500 -0.73522 -0.14766 0.11230 Biso 1.303 C C6 0.500 -0.75260 -0.06235 0.18663 Biso 1.303 C N13 1.0 0.11218 0.34469 -0.20176 Biso 1.303 N C14 1.0 0.12118 0.25396 -0.24132 Biso 1.303 C C15 1.0 0.09112 0.34569 -0.10760 Biso 1.303 C C16 1.0 0.14800 0.25132 -0.34102 Biso 1.303 C N17 1.0 0.10994 0.16384 -0.20257 Biso 1.303 N N18 1.0 0.07783 0.26046 -0.06025 Biso 1.303 N C19 1.0 0.08244 0.44221 -0.05166 Biso 1.303 C C20 1.0 0.15098 0.33771 -0.40518 Biso 1.303 C C21 1.0 0.17503 0.16617 -0.35920 Biso 1.303 C C22 1.0 0.08895 0.17448 -0.10820 Biso 1.303 C C23 1.0 0.04732 0.44547 0.02057 Biso 1.303 C C24 1.0 0.11203 0.52608 -0.05528 Biso 1.303 C C25 1.0 0.18032 0.32642 -0.48910 Biso 1.303 C C26 1.0 0.20422 0.16694 -0.44355 Biso 1.303 C C27 1.0 0.07642 0.07826 -0.04862 Biso 1.303 C C28 1.0 0.04287 0.53448 0.07849 Biso 1.303 C C29 1.0 0.10284 0.60871 0.01353 Biso 1.303 C N30 1.0 0.20468 0.24559 -0.50995 Biso 1.303 N C31 1.0 0.09439 -0.02116 -0.06441 Biso 1.303 C C32 1.0 0.05043 0.08261 0.04168 Biso 1.303 C N33 1.0 0.06841 0.61566 0.07452 Biso 1.303 N Zn34 0.500 0.25000 0.25240 -0.62609 Biso 1.303 Zn C35 1.0 0.08419 -0.10338 -0.00014 Biso 1.303 C C36 1.0 0.04276 -0.00123 0.10565 Biso 1.303 C Zn37 1.0 0.06623 0.74628 0.17708 Biso 1.303 Zn Cl38 0.500 0.25000 0.40434 -0.70274 Biso 1.303 Cl Cl39 0.500 0.25000 0.09677 -0.69368 Biso 1.303 Cl N40 1.0 0.05792 -0.09329 0.08094 Biso 1.303 N Br41 1.0 0.00123 0.75744 0.27214 Biso 1.303 Br Br42 1.0 0.13620 0.76996 0.24334 Biso 1.303 Br #==END